data_5844 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5844 _Entry.Title ; ZR18 Structure determination ; _Entry.Version_type new _Entry.Submission_date 2003-06-25 _Entry.Accession_date 2003-06-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Michael Baran . C. . 5844 2 James Aramini . M. . 5844 3 Y. Huang . J. . 5844 4 Rong Xiao . . . 5844 5 Thomas Acton . B. . 5844 6 Liang-yu Shih . . . 5844 7 Gaetano Montelione . T. . 5844 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5844 coupling_constants 1 5844 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 611 5844 '13C chemical shifts' 389 5844 '15N chemical shifts' 89 5844 'coupling constants' 60 5844 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 2009-07-13 2003-06-25 update BMRB 'added time domain data' 5844 2 2008-07-01 2003-06-25 update BMRB 'update entry citation' 5844 1 2004-07-26 2003-06-25 original author 'original release' 5844 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5844 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17117882 _Citation.Full_citation . _Citation.Title 'FAST-NMR: functional annotation screening technology using NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 128 _Citation.Journal_issue 47 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 15292 _Citation.Page_last 15299 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kelly Mercier . A. . 5844 1 2 Michael Baran . . . 5844 1 3 Viswanathan Ramanathan . . . 5844 1 4 Peter Revesz . . . 5844 1 5 Rong Xiao . . . 5844 1 6 Gaetano Montelione . T. . 5844 1 7 Robert Powers . . . 5844 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 5844 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 98344137 _Citation.Full_citation 'Kawarabayasi et al. (1998) DNA Res. 5, 55-76' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-2 _Citation.Sf_category citations _Citation.Sf_framecode ref-2 _Citation.Entry_ID 5844 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Delaglio F., Grzesiek S., Vuister G.W., Zhu G., Pfeifer J., Bax A. J. Biomol. NMR. 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D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-4 _Citation.Sf_category citations _Citation.Sf_framecode ref-4 _Citation.Entry_ID 5844 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9217263 _Citation.Full_citation ; Zimmerman D.E., Kulikowski C.A., Huang Y., Feng W., Tashiro M., Shimotakahara S., Chien C., Powers R., Montelione G.T. J. Mol. Biol. (1997) 269, 592-610 ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-5 _Citation.Sf_category citations _Citation.Sf_framecode ref-5 _Citation.Entry_ID 5844 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Huang, Y.J. (2001). Automated determination of protein structures from NMR data by iterative analysis of self-consistent contact patterns, PhD thesis, Rutgers University, New Brunswick, NJ. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-6 _Citation.Sf_category citations _Citation.Sf_framecode ref-6 _Citation.Entry_ID 5844 _Citation.ID 7 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Baran, M.; Moseley, H.N.B.; Sahota, G.; Montelione, G.T. J. Biomol. NMR 2002, 24: 113-121. SPINS: Standardized ProteIn NMR Storage. A data dictionary and object-oriented relational database for archiving protein NMR spectra. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-7 _Citation.Sf_category citations _Citation.Sf_framecode ref-7 _Citation.Entry_ID 5844 _Citation.ID 8 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-8 _Citation.Sf_category citations _Citation.Sf_framecode ref-8 _Citation.Entry_ID 5844 _Citation.ID 9 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10212987 _Citation.Full_citation ; Cornilescu, G., Delaglio, F., Bax, A. (1999) J. Biomol. NMR 13, 289-302. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-9 _Citation.Sf_category citations _Citation.Sf_framecode ref-9 _Citation.Entry_ID 5844 _Citation.ID 10 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation ; Guntert P, Mumenthaler C, Wuthrich K. (1997) J. Mol. Biol. 273, 283-98. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-10 _Citation.Sf_category citations _Citation.Sf_framecode ref-10 _Citation.Entry_ID 5844 _Citation.ID 11 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ZR18 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ZR18 _Assembly.Entry_ID 5844 _Assembly.ID 1 _Assembly.Name ZR18 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5844 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ZR18 1 $ZR18 . . . native . . . . . 5844 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1PQX . ZR18 . . . ; Solution Structure Determination of the Staphylococcus Aureus Hypothetical Protein SAV1430. Northeast Structure Consortium target ZR18. ; 5844 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ZR18 system 5844 1 ZR18 abbreviation 5844 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ZR18 _Entity.Sf_category entity _Entity.Sf_framecode ZR18 _Entity.Entry_ID 5844 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ZR18 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKIISISETPNHNTMKITLS ESREGMTSDTYTKVDDSQPA FINDILKVEGVKSIFHVMDF ISVDKENDANWETVLPKVEA VFELEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9406.65 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2011-12-03 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 1PQX . "Solution Nmr Structure Of Staphylococcus Aureus Protein Sav1430. Northeast Strucutral Genomics Consortium Target Zr18" . . . . . 100.00 91 100.00 100.00 1.64e-45 . . . . 5844 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ZR18 common 5844 1 ZR18 abbreviation 5844 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5844 1 2 . LYS . 5844 1 3 . ILE . 5844 1 4 . ILE . 5844 1 5 . SER . 5844 1 6 . ILE . 5844 1 7 . SER . 5844 1 8 . GLU . 5844 1 9 . THR . 5844 1 10 . PRO . 5844 1 11 . ASN . 5844 1 12 . HIS . 5844 1 13 . ASN . 5844 1 14 . THR . 5844 1 15 . MET . 5844 1 16 . LYS . 5844 1 17 . ILE . 5844 1 18 . THR . 5844 1 19 . LEU . 5844 1 20 . SER . 5844 1 21 . GLU . 5844 1 22 . SER . 5844 1 23 . ARG . 5844 1 24 . GLU . 5844 1 25 . GLY . 5844 1 26 . MET . 5844 1 27 . THR . 5844 1 28 . SER . 5844 1 29 . ASP . 5844 1 30 . THR . 5844 1 31 . TYR . 5844 1 32 . THR . 5844 1 33 . LYS . 5844 1 34 . VAL . 5844 1 35 . ASP . 5844 1 36 . ASP . 5844 1 37 . SER . 5844 1 38 . GLN . 5844 1 39 . PRO . 5844 1 40 . ALA . 5844 1 41 . PHE . 5844 1 42 . ILE . 5844 1 43 . ASN . 5844 1 44 . ASP . 5844 1 45 . ILE . 5844 1 46 . LEU . 5844 1 47 . LYS . 5844 1 48 . VAL . 5844 1 49 . GLU . 5844 1 50 . GLY . 5844 1 51 . VAL . 5844 1 52 . LYS . 5844 1 53 . SER . 5844 1 54 . ILE . 5844 1 55 . PHE . 5844 1 56 . HIS . 5844 1 57 . VAL . 5844 1 58 . MET . 5844 1 59 . ASP . 5844 1 60 . PHE . 5844 1 61 . ILE . 5844 1 62 . SER . 5844 1 63 . VAL . 5844 1 64 . ASP . 5844 1 65 . LYS . 5844 1 66 . GLU . 5844 1 67 . ASN . 5844 1 68 . ASP . 5844 1 69 . ALA . 5844 1 70 . ASN . 5844 1 71 . TRP . 5844 1 72 . GLU . 5844 1 73 . THR . 5844 1 74 . VAL . 5844 1 75 . LEU . 5844 1 76 . PRO . 5844 1 77 . LYS . 5844 1 78 . VAL . 5844 1 79 . GLU . 5844 1 80 . ALA . 5844 1 81 . VAL . 5844 1 82 . PHE . 5844 1 83 . GLU . 5844 1 84 . LEU . 5844 1 85 . GLU . 5844 1 86 . HIS . 5844 1 87 . HIS . 5844 1 88 . HIS . 5844 1 89 . HIS . 5844 1 90 . HIS . 5844 1 91 . HIS . 5844 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5844 1 . LYS 2 2 5844 1 . ILE 3 3 5844 1 . ILE 4 4 5844 1 . SER 5 5 5844 1 . ILE 6 6 5844 1 . SER 7 7 5844 1 . GLU 8 8 5844 1 . THR 9 9 5844 1 . PRO 10 10 5844 1 . ASN 11 11 5844 1 . HIS 12 12 5844 1 . ASN 13 13 5844 1 . THR 14 14 5844 1 . MET 15 15 5844 1 . LYS 16 16 5844 1 . ILE 17 17 5844 1 . THR 18 18 5844 1 . LEU 19 19 5844 1 . SER 20 20 5844 1 . GLU 21 21 5844 1 . SER 22 22 5844 1 . ARG 23 23 5844 1 . GLU 24 24 5844 1 . GLY 25 25 5844 1 . MET 26 26 5844 1 . THR 27 27 5844 1 . SER 28 28 5844 1 . ASP 29 29 5844 1 . THR 30 30 5844 1 . TYR 31 31 5844 1 . THR 32 32 5844 1 . LYS 33 33 5844 1 . VAL 34 34 5844 1 . ASP 35 35 5844 1 . ASP 36 36 5844 1 . SER 37 37 5844 1 . GLN 38 38 5844 1 . PRO 39 39 5844 1 . ALA 40 40 5844 1 . PHE 41 41 5844 1 . ILE 42 42 5844 1 . ASN 43 43 5844 1 . ASP 44 44 5844 1 . ILE 45 45 5844 1 . LEU 46 46 5844 1 . LYS 47 47 5844 1 . VAL 48 48 5844 1 . GLU 49 49 5844 1 . GLY 50 50 5844 1 . VAL 51 51 5844 1 . LYS 52 52 5844 1 . SER 53 53 5844 1 . ILE 54 54 5844 1 . PHE 55 55 5844 1 . HIS 56 56 5844 1 . VAL 57 57 5844 1 . MET 58 58 5844 1 . ASP 59 59 5844 1 . PHE 60 60 5844 1 . ILE 61 61 5844 1 . SER 62 62 5844 1 . VAL 63 63 5844 1 . ASP 64 64 5844 1 . LYS 65 65 5844 1 . GLU 66 66 5844 1 . ASN 67 67 5844 1 . ASP 68 68 5844 1 . ALA 69 69 5844 1 . ASN 70 70 5844 1 . TRP 71 71 5844 1 . GLU 72 72 5844 1 . THR 73 73 5844 1 . VAL 74 74 5844 1 . LEU 75 75 5844 1 . PRO 76 76 5844 1 . LYS 77 77 5844 1 . VAL 78 78 5844 1 . GLU 79 79 5844 1 . ALA 80 80 5844 1 . VAL 81 81 5844 1 . PHE 82 82 5844 1 . GLU 83 83 5844 1 . LEU 84 84 5844 1 . GLU 85 85 5844 1 . HIS 86 86 5844 1 . HIS 87 87 5844 1 . HIS 88 88 5844 1 . HIS 89 89 5844 1 . HIS 90 90 5844 1 . HIS 91 91 5844 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5844 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ZR18 . 158878 . . 'Bacillales Staphylococcus' 'Staphylococcus aureus' . . Bacteria Firmicutes Bacillales Staphylococcus Mu50 . . . . . . . . . . . . . . . SAV1430 . . . . 5844 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5844 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ZR18 . 'recombinat technology' 'Escherichia coli' E.coli . . Escherichia coli BL21pMgk . . . . . . . . . . . . plasmid . . PET21 . . . . . . 5844 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5844 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ZR18 '[U-100% 15N; U-5% 13C]' . . 1 $ZR18 . . 1.3 . . mM . . . . 5844 1 2 MES . . . . . . . 20 . . mM . . . . 5844 1 3 NaCl . . . . . . . 100 . . mM . . . . 5844 1 4 CaCl2 . . . . . . . 5 . . mM . . . . 5844 1 5 DTT . . . . . . . 10 . . mM . . . . 5844 1 6 NaN3 . . . . . . . 0.02 . . % . . . . 5844 1 7 D2O . . . . . . . 5 . . % . . . . 5844 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5844 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ZR18 '[U-100% 15N; U-100% 13C]' . . 1 $ZR18 . . 1.15 . . mM . . . . 5844 2 2 MES . . . . . . . 20 . . mM . . . . 5844 2 3 NaCl . . . . . . . 100 . . mM . . . . 5844 2 4 CaCl2 . . . . . . . 5 . . mM . . . . 5844 2 5 DTT . . . . . . . 10 . . mM . . . . 5844 2 6 NaN3 . . . . . . . 0.02 . . % . . . . 5844 2 7 D2O . . . . . . . 5 . . % . . . . 5844 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5844 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.5 n/a 5844 1 temperature 298 0.1 K 5844 1 'ionic strength' 0.1 . M 5844 1 stop_ save_ ############################ # Computer software used # ############################ save_HYPER _Software.Sf_category software _Software.Sf_framecode HYPER _Software.Entry_ID 5844 _Software.ID 1 _Software.Name HYPER _Software.Version 3.2 _Software.Details ; In-house developed software for the determination of dihedral angle restraints from NMR data. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5844 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 8 $ref-7 5844 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 5844 _Software.ID 2 _Software.Name TALOS _Software.Version 2.1 _Software.Details ; Determination of torsion angle restraints based on chemical shift data and sequence homology. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5844 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 9 $ref-8 5844 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5844 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Structure refinement using torsion angle dynamics.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure refinement' 5844 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 10 $ref-9 5844 3 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5844 _Software.ID 4 _Software.Name VNMR6.1C _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 5844 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 5844 4 stop_ save_ save_software _Software.Sf_category software _Software.Sf_framecode software _Software.Entry_ID 5844 _Software.ID 5 _Software.Name nmrPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'raw spectral data processing' 5844 5 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref-2 5844 5 stop_ save_ save_sparky _Software.Sf_category software _Software.Sf_framecode sparky _Software.Entry_ID 5844 _Software.ID 6 _Software.Name Sparky _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral visualization' 5844 6 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref-3 5844 6 stop_ save_ save_autoassign _Software.Sf_category software _Software.Sf_framecode autoassign _Software.Entry_ID 5844 _Software.ID 7 _Software.Name autoAssign _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated backbone assignments' 5844 7 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref-4 5844 7 stop_ save_ save_auotStructure _Software.Sf_category software _Software.Sf_framecode auotStructure _Software.Entry_ID 5844 _Software.ID 8 _Software.Name AutoStructure _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated structural determination' 5844 8 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 6 $ref-5 5844 8 stop_ save_ save_SPINS _Software.Sf_category software _Software.Sf_framecode SPINS _Software.Entry_ID 5844 _Software.ID 9 _Software.Name SPINS _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'integrated spectral analysus software' 5844 9 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 7 $ref-6 5844 9 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5844 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'UNITY Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5844 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'UNITY Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5844 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'UNITY Inova' . 500 . . . 5844 1 2 NMR_spectrometer_2 Varian 'UNITY Inova' . 600 . . . 5844 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5844 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'NH HSQC' yes 1 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 2 HNCO yes 2 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 3 HNCACB yes 3 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 4 HNCOCACB yes 4 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 5 HNCA yes 5 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 6 HNCOCA yes 6 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 7 HCC(CO)NH-TOCSY yes 7 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 8 H(CCCO)NH-TOCSY yes 8 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 9 HACACONH yes 9 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 10 HACANH yes 10 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 11 'CH HSQC' yes 11 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 12 HCCH-COSY yes 12 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 13 '13C EDITED NOESY' yes 13 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 14 'HBCBCGCDHD (A)' yes 14 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 15 'AROMATICTOCSY RD' yes 15 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 16 hetNOE yes 16 . 2 $sample_2 . . . . . . . . . . . . . . 5844 1 17 HNHA yes 17 . 2 $sample_2 . . . . . . . . . . . . . . 5844 1 18 'HBCBCGCDHD (B)' yes 18 . 1 $sample_1 . . . . . . . . . . . . . . 5844 1 19 'CH HSQC' yes 19 . 2 $sample_2 . . . . . . . . . . . . . . 5844 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'NH HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.007_ZR18_gNhsqc.fid/' . . . . . . . 5844 1 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.007_ZR18_gNhsqc.fid/' . . . . . . . 5844 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.007_ZR18_gNhsqc.fid/' . . . . . . . 5844 1 MCB.I.007_ZR18_gNhsqc.fid_03_21_2003_11_46_57.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.007_ZR18_gNhsqc.fid/PeakLists/MCB.I.007_ZR18_gNhsqc.fid_03_21_2003_11_46_57/' . . . . . . . 5844 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.010_ZR18_ghn_co.fid/' . . . . . . . 5844 2 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.010_ZR18_ghn_co.fid/' . . . . . . . 5844 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.010_ZR18_ghn_co.fid/' . . . . . . . 5844 2 MCB.I.010_ZR18_ghn_co.fid_03_20_2003_01_51_34.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.010_ZR18_ghn_co.fid/PeakLists/MCB.I.010_ZR18_ghn_co.fid_03_20_2003_01_51_34/' . . . . . . . 5844 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.020_ZR18_ghn_cacb_GTM.fid/' . . . . . . . 5844 3 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.020_ZR18_ghn_cacb_GTM.fid/' . . . . . . . 5844 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.020_ZR18_ghn_cacb_GTM.fid/' . . . . . . . 5844 3 MCB.I.020_ZR18_ghn_cacb_GTM.fid_03_23_2003_12_46_45.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.020_ZR18_ghn_cacb_GTM.fid/PeakLists/MCB.I.020_ZR18_ghn_cacb_GTM.fid_03_23_2003_12_46_45/' . . . . . . . 5844 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCOCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid/' . . . . . . . 5844 4 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid/' . . . . . . . 5844 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid/' . . . . . . . 5844 4 MCB.I.021_ZR18_ghn_co_cacb_GTM.fid_03_21_2003_10_30_33.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid/PeakLists/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid_03_21_2003_10_30_33/' . . . . . . . 5844 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.022_ZR18_ghn_ca_GTM.fid/' . . . . . . . 5844 5 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.022_ZR18_ghn_ca_GTM.fid/' . . . . . . . 5844 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.022_ZR18_ghn_ca_GTM.fid/' . . . . . . . 5844 5 MCB.I.022_ZR18_ghn_ca_GTM.fid_03_22_2003_03_17_02.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.022_ZR18_ghn_ca_GTM.fid/PeakLists/MCB.I.022_ZR18_ghn_ca_GTM.fid_03_22_2003_03_17_02/' . . . . . . . 5844 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCOCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.024_ZR18_ghn_co_ca_GTM.fid/' . . . . . . . 5844 6 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.024_ZR18_ghn_co_ca_GTM.fid/' . . . . . . . 5844 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.024_ZR18_ghn_co_ca_GTM.fid/' . . . . . . . 5844 6 MCB.I.024_ZR18_ghn_co_ca_GTM.fid_03_22_2003_03_17_46.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.024_ZR18_ghn_co_ca_GTM.fid/PeakLists/MCB.I.024_ZR18_ghn_co_ca_GTM.fid_03_22_2003_03_17_46/' . . . . . . . 5844 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCC(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.25_ZR18_gc_co_nh.fid/' . . . . . . . 5844 7 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.25_ZR18_gc_co_nh.fid/' . . . . . . . 5844 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.25_ZR18_gc_co_nh.fid/' . . . . . . . 5844 7 HCC(CO)NH-TOCSY_assigned.list 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.25_ZR18_gc_co_nh.fid/PeakLists/MCB.I.25_ZR18_gc_co_nh.fid_06_15_2003_10_22_45/' . . . . . . . 5844 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name H(CCCO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.031_ZR18_ghc_co_nh.fid/' . . . . . . . 5844 8 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.031_ZR18_ghc_co_nh.fid/' . . . . . . . 5844 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.031_ZR18_ghc_co_nh.fid/' . . . . . . . 5844 8 H(CCCO)NH-TOCSY_assigned.list 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.031_ZR18_ghc_co_nh.fid/PeakLists/MCB.I.031_ZR18_ghc_co_nh.fid_06_15_2003_10_24_06/' . . . . . . . 5844 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HACACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.032_ZR18_pfg_H_hacaconh_se1.fid/' . . . . . . . 5844 9 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.032_ZR18_pfg_H_hacaconh_se1.fid/' . . . . . . . 5844 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.032_ZR18_pfg_H_hacaconh_se1.fid/' . . . . . . . 5844 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HACANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid/' . . . . . . . 5844 10 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid/' . . . . . . . 5844 10 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid/' . . . . . . . 5844 10 MCB.I.033_ZR18_pfg_H_hacanh_se1.fid_04_02_2003_01_04_54.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid/PeakLists/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid_04_02_2003_01_04_54/' . . . . . . . 5844 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 'CH HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.012_ZR18_gChsqc.fid/' . . . . . . . 5844 11 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.012_ZR18_gChsqc.fid/' . . . . . . . 5844 11 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.012_ZR18_gChsqc.fid/' . . . . . . . 5844 11 MCB.I.012_ZR18_gChsqc.fid_06_15_2003_10_57_30.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.012_ZR18_gChsqc.fid/PeakLists/MCB.I.012_ZR18_gChsqc.fid_06_15_2003_10_57_30/' . . . . . . . 5844 11 stop_ save_ save_NMR_spectrometer_expt_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_12 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name HCCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.035_ZR18_hcch_cosy.fid/' . . . . . . . 5844 12 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.035_ZR18_hcch_cosy.fid/' . . . . . . . 5844 12 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.035_ZR18_hcch_cosy.fid/' . . . . . . . 5844 12 HCCH-COSY_notes.list 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.035_ZR18_hcch_cosy.fid/PeakLists/MCB.I.035_ZR18_hcch_cosy.fid_06_15_2003_11_00_38/' . . . . . . . 5844 12 stop_ save_ save_NMR_spectrometer_expt_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_13 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '13C EDITED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.044.C13NOESYFianl_ZR18_gnoesyChsqc.fid/' . . . . . . . 5844 13 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.044.C13NOESYFianl_ZR18_gnoesyChsqc.fid/' . . . . . . . 5844 13 gnoesyChsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.044.C13NOESYFianl_ZR18_gnoesyChsqc.fid/' . . . . . . . 5844 13 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.044.C13NOESYFianl_ZR18_gnoesyChsqc.fid/' . . . . . . . 5844 13 stop_ save_ save_NMR_spectrometer_expt_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_14 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name 'HBCBCGCDHD (A)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 14 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 14 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 14 MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid_06_15_2003_11_06_49.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid/PeakLists/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid_06_15_2003_11_06_49/' . . . . . . . 5844 14 stop_ save_ save_NMR_spectrometer_expt_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_15 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name 'AROMATICTOCSY RD' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid/' . . . . . . . 5844 15 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid/' . . . . . . . 5844 15 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid/' . . . . . . . 5844 15 MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid_06_15_2003_11_05_45.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid/PeakLists/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid_06_15_2003_11_05_45/' . . . . . . . 5844 15 stop_ save_ save_NMR_spectrometer_expt_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_16 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name hetNOE _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.046_HetNOE_ZR18_gNnoe.fid/' . . . . . . . 5844 16 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.046_HetNOE_ZR18_gNnoe.fid/' . . . . . . . 5844 16 gNnoe.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.046_HetNOE_ZR18_gNnoe.fid/' . . . . . . . 5844 16 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.046_HetNOE_ZR18_gNnoe.fid/' . . . . . . . 5844 16 stop_ save_ save_NMR_spectrometer_expt_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_17 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/' . . . . . . . 5844 17 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/' . . . . . . . 5844 17 ghnha.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/' . . . . . . . 5844 17 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/' . . . . . . . 5844 17 MCB.I.047_HNHA_ZR18_ghnha.fid_06_15_2003_11_37_03.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/PeakLists/MCB.I.047_HNHA_ZR18_ghnha.fid_06_15_2003_11_37_03/' . . . . . . . 5844 17 stop_ save_ save_NMR_spectrometer_expt_18 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_18 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 18 _NMR_spec_expt.Name 'HBCBCGCDHD (B)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 18 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 18 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 18 MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid_06_15_2003_11_07_27.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid/PeakLists/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid_06_15_2003_11_07_27/' . . . . . . . 5844 18 stop_ save_ save_NMR_spectrometer_expt_19 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_19 _NMR_spec_expt.Entry_ID 5844 _NMR_spec_expt.ID 19 _NMR_spec_expt.Name 'CH HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.045.5%25_C13_HSQC_ZR18_gChsqc.fid/' . . . . . . . 5844 19 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.045.5%25_C13_HSQC_ZR18_gChsqc.fid/' . . . . . . . 5844 19 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.045.5%25_C13_HSQC_ZR18_gChsqc.fid/' . . . . . . . 5844 19 gChsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.045.5%25_C13_HSQC_ZR18_gChsqc.fid/' . . . . . . . 5844 19 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5844 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct . external cylindrical parallel 3 $ref-2 . . . . 5844 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect . external cylindrical parallel 3 $ref-2 . . . . 5844 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect . external cylindrical parallel 3 $ref-2 . . . . 5844 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_ZR18_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_ZR18_1 _Assigned_chem_shift_list.Entry_ID 5844 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5844 1 . . 2 $sample_2 . 5844 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.823 0.02 . 1 . . . . . . . 5844 1 2 . 1 1 1 1 MET HB2 H 1 1.956 0.02 . 2 . . . . . . . 5844 1 3 . 1 1 1 1 MET HB3 H 1 1.976 0.02 . 2 . . . . . . . 5844 1 4 . 1 1 1 1 MET HG2 H 1 2.151 0.02 . 2 . . . . . . . 5844 1 5 . 1 1 1 1 MET HG3 H 1 2.036 0.02 . 2 . . . . . . . 5844 1 6 . 1 1 1 1 MET C C 13 170.978 0.1 . 1 . . . . . . . 5844 1 7 . 1 1 1 1 MET CA C 13 55.193 0.1 . 1 . . . . . . . 5844 1 8 . 1 1 1 1 MET CB C 13 34.019 0.1 . 1 . . . . . . . 5844 1 9 . 1 1 1 1 MET CG C 13 31.136 0.1 . 1 . . . . . . . 5844 1 10 . 1 1 2 2 LYS H H 1 8.560 0.02 . 1 . . . . . . . 5844 1 11 . 1 1 2 2 LYS HA H 1 4.620 0.02 . 1 . . . . . . . 5844 1 12 . 1 1 2 2 LYS HB2 H 1 1.494 0.02 . 2 . . . . . . . 5844 1 13 . 1 1 2 2 LYS HB3 H 1 1.329 0.02 . 2 . . . . . . . 5844 1 14 . 1 1 2 2 LYS HG2 H 1 1.384 0.02 . 2 . . . . . . . 5844 1 15 . 1 1 2 2 LYS HG3 H 1 1.223 0.02 . 2 . . . . . . . 5844 1 16 . 1 1 2 2 LYS HD2 H 1 1.604 0.02 . 2 . . . . . . . 5844 1 17 . 1 1 2 2 LYS HD3 H 1 1.651 0.02 . 2 . . . . . . . 5844 1 18 . 1 1 2 2 LYS HE2 H 1 2.909 0.02 . 2 . . . . . . . 5844 1 19 . 1 1 2 2 LYS C C 13 174.608 0.1 . 1 . . . . . . . 5844 1 20 . 1 1 2 2 LYS CA C 13 54.206 0.1 . 1 . . . . . . . 5844 1 21 . 1 1 2 2 LYS CB C 13 35.916 0.1 . 1 . . . . . . . 5844 1 22 . 1 1 2 2 LYS CG C 13 24.011 0.1 . 1 . . . . . . . 5844 1 23 . 1 1 2 2 LYS CD C 13 29.373 0.1 . 1 . . . . . . . 5844 1 24 . 1 1 2 2 LYS CE C 13 42.086 0.1 . 1 . . . . . . . 5844 1 25 . 1 1 2 2 LYS N N 15 122.783 0.1 . 1 . . . . . . . 5844 1 26 . 1 1 3 3 ILE H H 1 8.373 0.02 . 1 . . . . . . . 5844 1 27 . 1 1 3 3 ILE HA H 1 3.659 0.02 . 1 . . . . . . . 5844 1 28 . 1 1 3 3 ILE HB H 1 1.486 0.02 . 1 . . . . . . . 5844 1 29 . 1 1 3 3 ILE HG12 H 1 0.781 0.02 . 2 . . . . . . . 5844 1 30 . 1 1 3 3 ILE HG13 H 1 0.060 0.02 . 2 . . . . . . . 5844 1 31 . 1 1 3 3 ILE HG21 H 1 0.595 0.02 . 1 . . . . . . . 5844 1 32 . 1 1 3 3 ILE HG22 H 1 0.595 0.02 . 1 . . . . . . . 5844 1 33 . 1 1 3 3 ILE HG23 H 1 0.595 0.02 . 1 . . . . . . . 5844 1 34 . 1 1 3 3 ILE HD11 H 1 0.775 0.02 . 1 . . . . . . . 5844 1 35 . 1 1 3 3 ILE HD12 H 1 0.775 0.02 . 1 . . . . . . . 5844 1 36 . 1 1 3 3 ILE HD13 H 1 0.775 0.02 . 1 . . . . . . . 5844 1 37 . 1 1 3 3 ILE C C 13 176.569 0.1 . 1 . . . . . . . 5844 1 38 . 1 1 3 3 ILE CA C 13 62.565 0.1 . 1 . . . . . . . 5844 1 39 . 1 1 3 3 ILE CB C 13 38.792 0.1 . 1 . . . . . . . 5844 1 40 . 1 1 3 3 ILE CG1 C 13 27.255 0.1 . 1 . . . . . . . 5844 1 41 . 1 1 3 3 ILE CG2 C 13 17.200 0.1 . 1 . . . . . . . 5844 1 42 . 1 1 3 3 ILE CD1 C 13 14.332 0.1 . 1 . . . . . . . 5844 1 43 . 1 1 3 3 ILE N N 15 120.076 0.1 . 1 . . . . . . . 5844 1 44 . 1 1 4 4 ILE H H 1 9.159 0.02 . 1 . . . . . . . 5844 1 45 . 1 1 4 4 ILE HA H 1 4.135 0.02 . 1 . . . . . . . 5844 1 46 . 1 1 4 4 ILE HB H 1 1.613 0.02 . 1 . . . . . . . 5844 1 47 . 1 1 4 4 ILE HG12 H 1 1.164 0.02 . 2 . . . . . . . 5844 1 48 . 1 1 4 4 ILE HG13 H 1 1.025 0.02 . 2 . . . . . . . 5844 1 49 . 1 1 4 4 ILE HG21 H 1 0.802 0.02 . 1 . . . . . . . 5844 1 50 . 1 1 4 4 ILE HG22 H 1 0.802 0.02 . 1 . . . . . . . 5844 1 51 . 1 1 4 4 ILE HG23 H 1 0.802 0.02 . 1 . . . . . . . 5844 1 52 . 1 1 4 4 ILE HD11 H 1 0.640 0.02 . 1 . . . . . . . 5844 1 53 . 1 1 4 4 ILE HD12 H 1 0.640 0.02 . 1 . . . . . . . 5844 1 54 . 1 1 4 4 ILE HD13 H 1 0.640 0.02 . 1 . . . . . . . 5844 1 55 . 1 1 4 4 ILE C C 13 176.194 0.1 . 1 . . . . . . . 5844 1 56 . 1 1 4 4 ILE CA C 13 60.586 0.1 . 1 . . . . . . . 5844 1 57 . 1 1 4 4 ILE CB C 13 37.466 0.1 . 1 . . . . . . . 5844 1 58 . 1 1 4 4 ILE CG1 C 13 26.368 0.1 . 1 . . . . . . . 5844 1 59 . 1 1 4 4 ILE CG2 C 13 16.570 0.1 . 1 . . . . . . . 5844 1 60 . 1 1 4 4 ILE CD1 C 13 10.304 0.1 . 1 . . . . . . . 5844 1 61 . 1 1 4 4 ILE N N 15 127.239 0.1 . 1 . . . . . . . 5844 1 62 . 1 1 5 5 SER H H 1 7.482 0.02 . 1 . . . . . . . 5844 1 63 . 1 1 5 5 SER HA H 1 4.545 0.02 . 1 . . . . . . . 5844 1 64 . 1 1 5 5 SER HB2 H 1 3.784 0.02 . 1 . . . . . . . 5844 1 65 . 1 1 5 5 SER HB3 H 1 3.784 0.02 . 1 . . . . . . . 5844 1 66 . 1 1 5 5 SER C C 13 171.580 0.1 . 1 . . . . . . . 5844 1 67 . 1 1 5 5 SER CA C 13 57.655 0.1 . 1 . . . . . . . 5844 1 68 . 1 1 5 5 SER CB C 13 65.178 0.1 . 1 . . . . . . . 5844 1 69 . 1 1 5 5 SER N N 15 112.465 0.1 . 1 . . . . . . . 5844 1 70 . 1 1 6 6 ILE H H 1 8.402 0.02 . 1 . . . . . . . 5844 1 71 . 1 1 6 6 ILE HA H 1 4.683 0.02 . 1 . . . . . . . 5844 1 72 . 1 1 6 6 ILE HB H 1 1.604 0.02 . 1 . . . . . . . 5844 1 73 . 1 1 6 6 ILE HG12 H 1 1.557 0.02 . 2 . . . . . . . 5844 1 74 . 1 1 6 6 ILE HG13 H 1 0.890 0.02 . 2 . . . . . . . 5844 1 75 . 1 1 6 6 ILE HG21 H 1 0.702 0.02 . 1 . . . . . . . 5844 1 76 . 1 1 6 6 ILE HG22 H 1 0.702 0.02 . 1 . . . . . . . 5844 1 77 . 1 1 6 6 ILE HG23 H 1 0.702 0.02 . 1 . . . . . . . 5844 1 78 . 1 1 6 6 ILE HD11 H 1 0.829 0.02 . 1 . . . . . . . 5844 1 79 . 1 1 6 6 ILE HD12 H 1 0.829 0.02 . 1 . . . . . . . 5844 1 80 . 1 1 6 6 ILE HD13 H 1 0.829 0.02 . 1 . . . . . . . 5844 1 81 . 1 1 6 6 ILE C C 13 175.289 0.1 . 1 . . . . . . . 5844 1 82 . 1 1 6 6 ILE CA C 13 61.373 0.1 . 1 . . . . . . . 5844 1 83 . 1 1 6 6 ILE CB C 13 40.612 0.1 . 1 . . . . . . . 5844 1 84 . 1 1 6 6 ILE CG1 C 13 28.113 0.1 . 1 . . . . . . . 5844 1 85 . 1 1 6 6 ILE CG2 C 13 17.923 0.1 . 1 . . . . . . . 5844 1 86 . 1 1 6 6 ILE CD1 C 13 13.730 0.1 . 1 . . . . . . . 5844 1 87 . 1 1 6 6 ILE N N 15 122.071 0.1 . 1 . . . . . . . 5844 1 88 . 1 1 7 7 SER H H 1 9.201 0.02 . 1 . . . . . . . 5844 1 89 . 1 1 7 7 SER HA H 1 4.814 0.02 . 1 . . . . . . . 5844 1 90 . 1 1 7 7 SER HB2 H 1 3.622 0.02 . 2 . . . . . . . 5844 1 91 . 1 1 7 7 SER HB3 H 1 3.744 0.02 . 2 . . . . . . . 5844 1 92 . 1 1 7 7 SER C C 13 172.681 0.1 . 1 . . . . . . . 5844 1 93 . 1 1 7 7 SER CA C 13 56.896 0.1 . 1 . . . . . . . 5844 1 94 . 1 1 7 7 SER CB C 13 66.053 0.1 . 1 . . . . . . . 5844 1 95 . 1 1 7 7 SER N N 15 121.348 0.1 . 1 . . . . . . . 5844 1 96 . 1 1 8 8 GLU H H 1 8.542 0.02 . 1 . . . . . . . 5844 1 97 . 1 1 8 8 GLU HA H 1 4.669 0.02 . 1 . . . . . . . 5844 1 98 . 1 1 8 8 GLU HB2 H 1 2.113 0.02 . 2 . . . . . . . 5844 1 99 . 1 1 8 8 GLU HB3 H 1 1.938 0.02 . 2 . . . . . . . 5844 1 100 . 1 1 8 8 GLU HG2 H 1 2.241 0.02 . 1 . . . . . . . 5844 1 101 . 1 1 8 8 GLU HG3 H 1 2.241 0.02 . 1 . . . . . . . 5844 1 102 . 1 1 8 8 GLU C C 13 176.388 0.1 . 1 . . . . . . . 5844 1 103 . 1 1 8 8 GLU CA C 13 56.702 0.1 . 1 . . . . . . . 5844 1 104 . 1 1 8 8 GLU CB C 13 30.736 0.1 . 1 . . . . . . . 5844 1 105 . 1 1 8 8 GLU CG C 13 36.787 0.1 . 1 . . . . . . . 5844 1 106 . 1 1 8 8 GLU N N 15 123.371 0.1 . 1 . . . . . . . 5844 1 107 . 1 1 9 9 THR H H 1 8.663 0.02 . 1 . . . . . . . 5844 1 108 . 1 1 9 9 THR HA H 1 4.958 0.02 . 1 . . . . . . . 5844 1 109 . 1 1 9 9 THR HB H 1 4.516 0.02 . 1 . . . . . . . 5844 1 110 . 1 1 9 9 THR HG21 H 1 1.108 0.02 . 1 . . . . . . . 5844 1 111 . 1 1 9 9 THR HG22 H 1 1.108 0.02 . 1 . . . . . . . 5844 1 112 . 1 1 9 9 THR HG23 H 1 1.108 0.02 . 1 . . . . . . . 5844 1 113 . 1 1 9 9 THR CA C 13 60.316 0.1 . 1 . . . . . . . 5844 1 114 . 1 1 9 9 THR CB C 13 69.478 0.1 . 1 . . . . . . . 5844 1 115 . 1 1 9 9 THR CG2 C 13 21.130 0.1 . 1 . . . . . . . 5844 1 116 . 1 1 9 9 THR N N 15 112.855 0.1 . 1 . . . . . . . 5844 1 117 . 1 1 10 10 PRO HA H 1 4.376 0.02 . 1 . . . . . . . 5844 1 118 . 1 1 10 10 PRO HB2 H 1 2.465 0.02 . 2 . . . . . . . 5844 1 119 . 1 1 10 10 PRO HB3 H 1 1.842 0.02 . 2 . . . . . . . 5844 1 120 . 1 1 10 10 PRO HG2 H 1 2.072 0.02 . 2 . . . . . . . 5844 1 121 . 1 1 10 10 PRO HG3 H 1 1.915 0.02 . 2 . . . . . . . 5844 1 122 . 1 1 10 10 PRO HD2 H 1 3.839 0.02 . 2 . . . . . . . 5844 1 123 . 1 1 10 10 PRO HD3 H 1 3.643 0.02 . 2 . . . . . . . 5844 1 124 . 1 1 10 10 PRO C C 13 176.126 0.1 . 1 . . . . . . . 5844 1 125 . 1 1 10 10 PRO CA C 13 64.454 0.1 . 1 . . . . . . . 5844 1 126 . 1 1 10 10 PRO CB C 13 32.008 0.1 . 1 . . . . . . . 5844 1 127 . 1 1 10 10 PRO CG C 13 27.971 0.1 . 1 . . . . . . . 5844 1 128 . 1 1 10 10 PRO CD C 13 51.341 0.1 . 1 . . . . . . . 5844 1 129 . 1 1 11 11 ASN H H 1 7.621 0.02 . 1 . . . . . . . 5844 1 130 . 1 1 11 11 ASN HA H 1 4.933 0.02 . 1 . . . . . . . 5844 1 131 . 1 1 11 11 ASN HB2 H 1 2.860 0.02 . 2 . . . . . . . 5844 1 132 . 1 1 11 11 ASN HB3 H 1 2.663 0.02 . 2 . . . . . . . 5844 1 133 . 1 1 11 11 ASN HD21 H 1 7.634 0.02 . 1 . . . . . . . 5844 1 134 . 1 1 11 11 ASN HD22 H 1 6.983 0.02 . 1 . . . . . . . 5844 1 135 . 1 1 11 11 ASN CA C 13 51.559 0.1 . 1 . . . . . . . 5844 1 136 . 1 1 11 11 ASN CB C 13 39.809 0.1 . 1 . . . . . . . 5844 1 137 . 1 1 11 11 ASN N N 15 114.720 0.1 . 1 . . . . . . . 5844 1 138 . 1 1 11 11 ASN ND2 N 15 113.599 0.1 . 1 . . . . . . . 5844 1 139 . 1 1 12 12 HIS HA H 1 4.702 0.02 . 1 . . . . . . . 5844 1 140 . 1 1 12 12 HIS HB2 H 1 3.491 0.02 . 2 . . . . . . . 5844 1 141 . 1 1 12 12 HIS HB3 H 1 3.409 0.02 . 2 . . . . . . . 5844 1 142 . 1 1 12 12 HIS HD2 H 1 7.311 0.02 . 1 . . . . . . . 5844 1 143 . 1 1 12 12 HIS C C 13 175.663 0.1 . 1 . . . . . . . 5844 1 144 . 1 1 12 12 HIS CA C 13 58.463 0.1 . 1 . . . . . . . 5844 1 145 . 1 1 12 12 HIS CB C 13 28.533 0.1 . 1 . . . . . . . 5844 1 146 . 1 1 12 12 HIS CD2 C 13 120.513 0.1 . 1 . . . . . . . 5844 1 147 . 1 1 13 13 ASN H H 1 8.511 0.02 . 1 . . . . . . . 5844 1 148 . 1 1 13 13 ASN HA H 1 5.018 0.02 . 1 . . . . . . . 5844 1 149 . 1 1 13 13 ASN HB2 H 1 2.723 0.02 . 2 . . . . . . . 5844 1 150 . 1 1 13 13 ASN HB3 H 1 3.330 0.02 . 2 . . . . . . . 5844 1 151 . 1 1 13 13 ASN HD21 H 1 7.375 0.02 . 1 . . . . . . . 5844 1 152 . 1 1 13 13 ASN HD22 H 1 7.222 0.02 . 1 . . . . . . . 5844 1 153 . 1 1 13 13 ASN C C 13 174.367 0.1 . 1 . . . . . . . 5844 1 154 . 1 1 13 13 ASN CA C 13 53.890 0.1 . 1 . . . . . . . 5844 1 155 . 1 1 13 13 ASN CB C 13 38.854 0.1 . 1 . . . . . . . 5844 1 156 . 1 1 13 13 ASN N N 15 115.359 0.1 . 1 . . . . . . . 5844 1 157 . 1 1 13 13 ASN ND2 N 15 113.227 0.1 . 1 . . . . . . . 5844 1 158 . 1 1 14 14 THR H H 1 8.234 0.02 . 1 . . . . . . . 5844 1 159 . 1 1 14 14 THR HA H 1 5.980 0.02 . 1 . . . . . . . 5844 1 160 . 1 1 14 14 THR HB H 1 3.824 0.02 . 1 . . . . . . . 5844 1 161 . 1 1 14 14 THR HG21 H 1 1.213 0.02 . 1 . . . . . . . 5844 1 162 . 1 1 14 14 THR HG22 H 1 1.213 0.02 . 1 . . . . . . . 5844 1 163 . 1 1 14 14 THR HG23 H 1 1.213 0.02 . 1 . . . . . . . 5844 1 164 . 1 1 14 14 THR C C 13 174.278 0.1 . 1 . . . . . . . 5844 1 165 . 1 1 14 14 THR CA C 13 62.729 0.1 . 1 . . . . . . . 5844 1 166 . 1 1 14 14 THR CB C 13 71.595 0.1 . 1 . . . . . . . 5844 1 167 . 1 1 14 14 THR CG2 C 13 22.584 0.1 . 1 . . . . . . . 5844 1 168 . 1 1 14 14 THR N N 15 117.676 0.1 . 1 . . . . . . . 5844 1 169 . 1 1 15 15 MET H H 1 8.994 0.02 . 1 . . . . . . . 5844 1 170 . 1 1 15 15 MET HA H 1 4.868 0.02 . 1 . . . . . . . 5844 1 171 . 1 1 15 15 MET HB2 H 1 1.282 0.02 . 2 . . . . . . . 5844 1 172 . 1 1 15 15 MET HB3 H 1 0.912 0.02 . 2 . . . . . . . 5844 1 173 . 1 1 15 15 MET HG2 H 1 1.282 0.02 . 2 . . . . . . . 5844 1 174 . 1 1 15 15 MET HG3 H 1 1.252 0.02 . 2 . . . . . . . 5844 1 175 . 1 1 15 15 MET HE1 H 1 1.149 0.02 . 1 . . . . . . . 5844 1 176 . 1 1 15 15 MET HE2 H 1 1.149 0.02 . 1 . . . . . . . 5844 1 177 . 1 1 15 15 MET HE3 H 1 1.149 0.02 . 1 . . . . . . . 5844 1 178 . 1 1 15 15 MET C C 13 173.748 0.1 . 1 . . . . . . . 5844 1 179 . 1 1 15 15 MET CA C 13 53.076 0.1 . 1 . . . . . . . 5844 1 180 . 1 1 15 15 MET CB C 13 34.692 0.1 . 1 . . . . . . . 5844 1 181 . 1 1 15 15 MET CG C 13 31.698 0.1 . 1 . . . . . . . 5844 1 182 . 1 1 15 15 MET CE C 13 15.886 0.1 . 1 . . . . . . . 5844 1 183 . 1 1 15 15 MET N N 15 127.785 0.1 . 1 . . . . . . . 5844 1 184 . 1 1 16 16 LYS H H 1 8.740 0.02 . 1 . . . . . . . 5844 1 185 . 1 1 16 16 LYS HA H 1 5.017 0.02 . 1 . . . . . . . 5844 1 186 . 1 1 16 16 LYS HB2 H 1 1.347 0.02 . 2 . . . . . . . 5844 1 187 . 1 1 16 16 LYS HB3 H 1 1.672 0.02 . 2 . . . . . . . 5844 1 188 . 1 1 16 16 LYS HG2 H 1 1.058 0.02 . 2 . . . . . . . 5844 1 189 . 1 1 16 16 LYS HG3 H 1 0.877 0.02 . 2 . . . . . . . 5844 1 190 . 1 1 16 16 LYS HD2 H 1 1.087 0.02 . 1 . . . . . . . 5844 1 191 . 1 1 16 16 LYS HD3 H 1 1.087 0.02 . 1 . . . . . . . 5844 1 192 . 1 1 16 16 LYS HE2 H 1 2.033 0.02 . 2 . . . . . . . 5844 1 193 . 1 1 16 16 LYS HE3 H 1 1.431 0.02 . 2 . . . . . . . 5844 1 194 . 1 1 16 16 LYS C C 13 175.183 0.1 . 1 . . . . . . . 5844 1 195 . 1 1 16 16 LYS CA C 13 55.840 0.1 . 1 . . . . . . . 5844 1 196 . 1 1 16 16 LYS CB C 13 34.524 0.1 . 1 . . . . . . . 5844 1 197 . 1 1 16 16 LYS CG C 13 25.371 0.1 . 1 . . . . . . . 5844 1 198 . 1 1 16 16 LYS CD C 13 29.625 0.1 . 1 . . . . . . . 5844 1 199 . 1 1 16 16 LYS CE C 13 41.036 0.1 . 1 . . . . . . . 5844 1 200 . 1 1 16 16 LYS N N 15 125.158 0.1 . 1 . . . . . . . 5844 1 201 . 1 1 17 17 ILE H H 1 9.821 0.02 . 1 . . . . . . . 5844 1 202 . 1 1 17 17 ILE HA H 1 4.738 0.02 . 1 . . . . . . . 5844 1 203 . 1 1 17 17 ILE HB H 1 2.089 0.02 . 1 . . . . . . . 5844 1 204 . 1 1 17 17 ILE HG12 H 1 0.993 0.02 . 2 . . . . . . . 5844 1 205 . 1 1 17 17 ILE HG13 H 1 1.552 0.02 . 2 . . . . . . . 5844 1 206 . 1 1 17 17 ILE HG21 H 1 0.706 0.02 . 1 . . . . . . . 5844 1 207 . 1 1 17 17 ILE HG22 H 1 0.706 0.02 . 1 . . . . . . . 5844 1 208 . 1 1 17 17 ILE HG23 H 1 0.706 0.02 . 1 . . . . . . . 5844 1 209 . 1 1 17 17 ILE HD11 H 1 0.796 0.02 . 1 . . . . . . . 5844 1 210 . 1 1 17 17 ILE HD12 H 1 0.796 0.02 . 1 . . . . . . . 5844 1 211 . 1 1 17 17 ILE HD13 H 1 0.796 0.02 . 1 . . . . . . . 5844 1 212 . 1 1 17 17 ILE C C 13 175.153 0.1 . 1 . . . . . . . 5844 1 213 . 1 1 17 17 ILE CA C 13 60.903 0.1 . 1 . . . . . . . 5844 1 214 . 1 1 17 17 ILE CB C 13 39.202 0.1 . 1 . . . . . . . 5844 1 215 . 1 1 17 17 ILE CG1 C 13 27.425 0.1 . 1 . . . . . . . 5844 1 216 . 1 1 17 17 ILE CG2 C 13 18.505 0.1 . 1 . . . . . . . 5844 1 217 . 1 1 17 17 ILE CD1 C 13 13.630 0.1 . 1 . . . . . . . 5844 1 218 . 1 1 17 17 ILE N N 15 131.726 0.1 . 1 . . . . . . . 5844 1 219 . 1 1 18 18 THR H H 1 9.005 0.02 . 1 . . . . . . . 5844 1 220 . 1 1 18 18 THR HA H 1 4.707 0.02 . 1 . . . . . . . 5844 1 221 . 1 1 18 18 THR HB H 1 4.056 0.02 . 1 . . . . . . . 5844 1 222 . 1 1 18 18 THR HG21 H 1 1.303 0.02 . 1 . . . . . . . 5844 1 223 . 1 1 18 18 THR HG22 H 1 1.303 0.02 . 1 . . . . . . . 5844 1 224 . 1 1 18 18 THR HG23 H 1 1.303 0.02 . 1 . . . . . . . 5844 1 225 . 1 1 18 18 THR C C 13 174.158 0.1 . 1 . . . . . . . 5844 1 226 . 1 1 18 18 THR CA C 13 63.777 0.1 . 1 . . . . . . . 5844 1 227 . 1 1 18 18 THR CB C 13 68.945 0.1 . 1 . . . . . . . 5844 1 228 . 1 1 18 18 THR CG2 C 13 21.426 0.1 . 1 . . . . . . . 5844 1 229 . 1 1 18 18 THR N N 15 124.752 0.1 . 1 . . . . . . . 5844 1 230 . 1 1 19 19 LEU H H 1 9.640 0.02 . 1 . . . . . . . 5844 1 231 . 1 1 19 19 LEU HA H 1 5.008 0.02 . 1 . . . . . . . 5844 1 232 . 1 1 19 19 LEU HB2 H 1 1.870 0.02 . 2 . . . . . . . 5844 1 233 . 1 1 19 19 LEU HB3 H 1 1.622 0.02 . 2 . . . . . . . 5844 1 234 . 1 1 19 19 LEU HG H 1 1.816 0.02 . 1 . . . . . . . 5844 1 235 . 1 1 19 19 LEU HD11 H 1 0.871 0.02 . 1 . . . . . . . 5844 1 236 . 1 1 19 19 LEU HD12 H 1 0.871 0.02 . 1 . . . . . . . 5844 1 237 . 1 1 19 19 LEU HD13 H 1 0.871 0.02 . 1 . . . . . . . 5844 1 238 . 1 1 19 19 LEU HD21 H 1 0.339 0.02 . 1 . . . . . . . 5844 1 239 . 1 1 19 19 LEU HD22 H 1 0.339 0.02 . 1 . . . . . . . 5844 1 240 . 1 1 19 19 LEU HD23 H 1 0.339 0.02 . 1 . . . . . . . 5844 1 241 . 1 1 19 19 LEU C C 13 177.145 0.1 . 1 . . . . . . . 5844 1 242 . 1 1 19 19 LEU CA C 13 53.302 0.1 . 1 . . . . . . . 5844 1 243 . 1 1 19 19 LEU CB C 13 45.236 0.1 . 1 . . . . . . . 5844 1 244 . 1 1 19 19 LEU CG C 13 27.274 0.1 . 1 . . . . . . . 5844 1 245 . 1 1 19 19 LEU CD1 C 13 25.636 0.1 . 1 . . . . . . . 5844 1 246 . 1 1 19 19 LEU CD2 C 13 23.644 0.1 . 1 . . . . . . . 5844 1 247 . 1 1 19 19 LEU N N 15 128.781 0.1 . 1 . . . . . . . 5844 1 248 . 1 1 20 20 SER H H 1 8.121 0.02 . 1 . . . . . . . 5844 1 249 . 1 1 20 20 SER HA H 1 4.033 0.02 . 1 . . . . . . . 5844 1 250 . 1 1 20 20 SER HB2 H 1 4.268 0.02 . 2 . . . . . . . 5844 1 251 . 1 1 20 20 SER HB3 H 1 3.584 0.02 . 2 . . . . . . . 5844 1 252 . 1 1 20 20 SER C C 13 173.483 0.1 . 1 . . . . . . . 5844 1 253 . 1 1 20 20 SER CA C 13 59.557 0.1 . 1 . . . . . . . 5844 1 254 . 1 1 20 20 SER CB C 13 63.159 0.1 . 1 . . . . . . . 5844 1 255 . 1 1 20 20 SER N N 15 110.268 0.1 . 1 . . . . . . . 5844 1 256 . 1 1 21 21 GLU H H 1 6.961 0.02 . 1 . . . . . . . 5844 1 257 . 1 1 21 21 GLU HA H 1 4.734 0.02 . 1 . . . . . . . 5844 1 258 . 1 1 21 21 GLU HB2 H 1 1.735 0.02 . 2 . . . . . . . 5844 1 259 . 1 1 21 21 GLU HB3 H 1 2.082 0.02 . 2 . . . . . . . 5844 1 260 . 1 1 21 21 GLU HG2 H 1 2.227 0.02 . 2 . . . . . . . 5844 1 261 . 1 1 21 21 GLU HG3 H 1 2.265 0.02 . 2 . . . . . . . 5844 1 262 . 1 1 21 21 GLU C C 13 174.805 0.1 . 1 . . . . . . . 5844 1 263 . 1 1 21 21 GLU CA C 13 54.655 0.1 . 1 . . . . . . . 5844 1 264 . 1 1 21 21 GLU CB C 13 33.366 0.1 . 1 . . . . . . . 5844 1 265 . 1 1 21 21 GLU CG C 13 36.076 0.1 . 1 . . . . . . . 5844 1 266 . 1 1 21 21 GLU N N 15 118.393 0.1 . 1 . . . . . . . 5844 1 267 . 1 1 22 22 SER H H 1 8.623 0.02 . 1 . . . . . . . 5844 1 268 . 1 1 22 22 SER HA H 1 4.670 0.02 . 1 . . . . . . . 5844 1 269 . 1 1 22 22 SER HB2 H 1 3.678 0.02 . 2 . . . . . . . 5844 1 270 . 1 1 22 22 SER HB3 H 1 3.679 0.02 . 2 . . . . . . . 5844 1 271 . 1 1 22 22 SER C C 13 175.260 0.1 . 1 . . . . . . . 5844 1 272 . 1 1 22 22 SER CA C 13 57.137 0.1 . 1 . . . . . . . 5844 1 273 . 1 1 22 22 SER CB C 13 65.168 0.1 . 1 . . . . . . . 5844 1 274 . 1 1 22 22 SER N N 15 115.935 0.1 . 1 . . . . . . . 5844 1 275 . 1 1 23 23 ARG H H 1 8.191 0.02 . 1 . . . . . . . 5844 1 276 . 1 1 23 23 ARG HA H 1 4.188 0.02 . 1 . . . . . . . 5844 1 277 . 1 1 23 23 ARG HB2 H 1 1.625 0.02 . 2 . . . . . . . 5844 1 278 . 1 1 23 23 ARG HB3 H 1 1.804 0.02 . 2 . . . . . . . 5844 1 279 . 1 1 23 23 ARG HG2 H 1 1.535 0.02 . 2 . . . . . . . 5844 1 280 . 1 1 23 23 ARG HG3 H 1 1.282 0.02 . 2 . . . . . . . 5844 1 281 . 1 1 23 23 ARG HD2 H 1 2.422 0.02 . 2 . . . . . . . 5844 1 282 . 1 1 23 23 ARG HD3 H 1 2.421 0.02 . 2 . . . . . . . 5844 1 283 . 1 1 23 23 ARG C C 13 176.502 0.1 . 1 . . . . . . . 5844 1 284 . 1 1 23 23 ARG CA C 13 56.683 0.1 . 1 . . . . . . . 5844 1 285 . 1 1 23 23 ARG CB C 13 31.369 0.1 . 1 . . . . . . . 5844 1 286 . 1 1 23 23 ARG CG C 13 27.264 0.1 . 1 . . . . . . . 5844 1 287 . 1 1 23 23 ARG CD C 13 41.989 0.1 . 1 . . . . . . . 5844 1 288 . 1 1 23 23 ARG N N 15 123.783 0.1 . 1 . . . . . . . 5844 1 289 . 1 1 24 24 GLU H H 1 8.661 0.02 . 1 . . . . . . . 5844 1 290 . 1 1 24 24 GLU HA H 1 4.203 0.02 . 1 . . . . . . . 5844 1 291 . 1 1 24 24 GLU HB2 H 1 2.084 0.02 . 2 . . . . . . . 5844 1 292 . 1 1 24 24 GLU HB3 H 1 1.987 0.02 . 2 . . . . . . . 5844 1 293 . 1 1 24 24 GLU HG2 H 1 2.269 0.02 . 1 . . . . . . . 5844 1 294 . 1 1 24 24 GLU HG3 H 1 2.269 0.02 . 1 . . . . . . . 5844 1 295 . 1 1 24 24 GLU C C 13 177.273 0.1 . 1 . . . . . . . 5844 1 296 . 1 1 24 24 GLU CA C 13 56.863 0.1 . 1 . . . . . . . 5844 1 297 . 1 1 24 24 GLU CB C 13 29.913 0.1 . 1 . . . . . . . 5844 1 298 . 1 1 24 24 GLU CG C 13 36.206 0.1 . 1 . . . . . . . 5844 1 299 . 1 1 24 24 GLU N N 15 122.151 0.1 . 1 . . . . . . . 5844 1 300 . 1 1 25 25 GLY H H 1 8.463 0.02 . 1 . . . . . . . 5844 1 301 . 1 1 25 25 GLY HA2 H 1 3.981 0.02 . 2 . . . . . . . 5844 1 302 . 1 1 25 25 GLY HA3 H 1 3.989 0.02 . 2 . . . . . . . 5844 1 303 . 1 1 25 25 GLY C C 13 174.562 0.1 . 1 . . . . . . . 5844 1 304 . 1 1 25 25 GLY CA C 13 45.348 0.1 . 1 . . . . . . . 5844 1 305 . 1 1 25 25 GLY N N 15 111.861 0.1 . 1 . . . . . . . 5844 1 306 . 1 1 26 26 MET H H 1 8.661 0.02 . 1 . . . . . . . 5844 1 307 . 1 1 26 26 MET HA H 1 4.681 0.02 . 1 . . . . . . . 5844 1 308 . 1 1 26 26 MET HB2 H 1 2.272 0.02 . 2 . . . . . . . 5844 1 309 . 1 1 26 26 MET HB3 H 1 1.913 0.02 . 2 . . . . . . . 5844 1 310 . 1 1 26 26 MET HG2 H 1 2.646 0.02 . 2 . . . . . . . 5844 1 311 . 1 1 26 26 MET HG3 H 1 2.621 0.02 . 2 . . . . . . . 5844 1 312 . 1 1 26 26 MET HE1 H 1 1.723 0.02 . 1 . . . . . . . 5844 1 313 . 1 1 26 26 MET HE2 H 1 1.723 0.02 . 1 . . . . . . . 5844 1 314 . 1 1 26 26 MET HE3 H 1 1.723 0.02 . 1 . . . . . . . 5844 1 315 . 1 1 26 26 MET C C 13 176.411 0.1 . 1 . . . . . . . 5844 1 316 . 1 1 26 26 MET CA C 13 54.635 0.1 . 1 . . . . . . . 5844 1 317 . 1 1 26 26 MET CB C 13 32.103 0.1 . 1 . . . . . . . 5844 1 318 . 1 1 26 26 MET CG C 13 32.262 0.1 . 1 . . . . . . . 5844 1 319 . 1 1 26 26 MET CE C 13 17.385 0.1 . 1 . . . . . . . 5844 1 320 . 1 1 26 26 MET N N 15 118.985 0.1 . 1 . . . . . . . 5844 1 321 . 1 1 27 27 THR H H 1 7.601 0.02 . 1 . . . . . . . 5844 1 322 . 1 1 27 27 THR HA H 1 4.276 0.02 . 1 . . . . . . . 5844 1 323 . 1 1 27 27 THR HB H 1 4.234 0.02 . 1 . . . . . . . 5844 1 324 . 1 1 27 27 THR HG21 H 1 1.233 0.02 . 1 . . . . . . . 5844 1 325 . 1 1 27 27 THR HG22 H 1 1.233 0.02 . 1 . . . . . . . 5844 1 326 . 1 1 27 27 THR HG23 H 1 1.233 0.02 . 1 . . . . . . . 5844 1 327 . 1 1 27 27 THR C C 13 173.646 0.1 . 1 . . . . . . . 5844 1 328 . 1 1 27 27 THR CA C 13 62.137 0.1 . 1 . . . . . . . 5844 1 329 . 1 1 27 27 THR CB C 13 70.256 0.1 . 1 . . . . . . . 5844 1 330 . 1 1 27 27 THR CG2 C 13 21.838 0.1 . 1 . . . . . . . 5844 1 331 . 1 1 27 27 THR N N 15 112.356 0.1 . 1 . . . . . . . 5844 1 332 . 1 1 28 28 SER H H 1 8.370 0.02 . 1 . . . . . . . 5844 1 333 . 1 1 28 28 SER HA H 1 4.937 0.02 . 1 . . . . . . . 5844 1 334 . 1 1 28 28 SER HB2 H 1 3.473 0.02 . 2 . . . . . . . 5844 1 335 . 1 1 28 28 SER HB3 H 1 3.530 0.02 . 2 . . . . . . . 5844 1 336 . 1 1 28 28 SER C C 13 172.911 0.1 . 1 . . . . . . . 5844 1 337 . 1 1 28 28 SER CA C 13 56.309 0.1 . 1 . . . . . . . 5844 1 338 . 1 1 28 28 SER CB C 13 67.031 0.1 . 1 . . . . . . . 5844 1 339 . 1 1 28 28 SER N N 15 116.874 0.1 . 1 . . . . . . . 5844 1 340 . 1 1 29 29 ASP H H 1 7.885 0.02 . 1 . . . . . . . 5844 1 341 . 1 1 29 29 ASP HA H 1 4.823 0.02 . 1 . . . . . . . 5844 1 342 . 1 1 29 29 ASP HB2 H 1 1.969 0.02 . 2 . . . . . . . 5844 1 343 . 1 1 29 29 ASP HB3 H 1 1.723 0.02 . 2 . . . . . . . 5844 1 344 . 1 1 29 29 ASP C C 13 173.762 0.1 . 1 . . . . . . . 5844 1 345 . 1 1 29 29 ASP CA C 13 54.208 0.1 . 1 . . . . . . . 5844 1 346 . 1 1 29 29 ASP CB C 13 47.234 0.1 . 1 . . . . . . . 5844 1 347 . 1 1 29 29 ASP N N 15 117.074 0.1 . 1 . . . . . . . 5844 1 348 . 1 1 30 30 THR H H 1 8.189 0.02 . 1 . . . . . . . 5844 1 349 . 1 1 30 30 THR HA H 1 5.123 0.02 . 1 . . . . . . . 5844 1 350 . 1 1 30 30 THR HB H 1 3.917 0.02 . 1 . . . . . . . 5844 1 351 . 1 1 30 30 THR HG21 H 1 1.145 0.02 . 1 . . . . . . . 5844 1 352 . 1 1 30 30 THR HG22 H 1 1.145 0.02 . 1 . . . . . . . 5844 1 353 . 1 1 30 30 THR HG23 H 1 1.145 0.02 . 1 . . . . . . . 5844 1 354 . 1 1 30 30 THR C C 13 173.612 0.1 . 1 . . . . . . . 5844 1 355 . 1 1 30 30 THR CA C 13 61.941 0.1 . 1 . . . . . . . 5844 1 356 . 1 1 30 30 THR CB C 13 70.143 0.1 . 1 . . . . . . . 5844 1 357 . 1 1 30 30 THR CG2 C 13 21.130 0.1 . 1 . . . . . . . 5844 1 358 . 1 1 30 30 THR N N 15 115.249 0.1 . 1 . . . . . . . 5844 1 359 . 1 1 31 31 TYR H H 1 9.791 0.02 . 1 . . . . . . . 5844 1 360 . 1 1 31 31 TYR HA H 1 5.153 0.02 . 1 . . . . . . . 5844 1 361 . 1 1 31 31 TYR HB2 H 1 2.881 0.02 . 2 . . . . . . . 5844 1 362 . 1 1 31 31 TYR HB3 H 1 2.635 0.02 . 2 . . . . . . . 5844 1 363 . 1 1 31 31 TYR HD1 H 1 6.928 0.02 . 1 . . . . . . . 5844 1 364 . 1 1 31 31 TYR HE1 H 1 6.727 0.02 . 1 . . . . . . . 5844 1 365 . 1 1 31 31 TYR HD2 H 1 6.928 0.02 . 1 . . . . . . . 5844 1 366 . 1 1 31 31 TYR HE2 H 1 6.727 0.02 . 1 . . . . . . . 5844 1 367 . 1 1 31 31 TYR C C 13 175.531 0.1 . 1 . . . . . . . 5844 1 368 . 1 1 31 31 TYR CA C 13 55.813 0.1 . 1 . . . . . . . 5844 1 369 . 1 1 31 31 TYR CB C 13 41.157 0.1 . 1 . . . . . . . 5844 1 370 . 1 1 31 31 TYR CD1 C 13 133.633 0.1 . 1 . . . . . . . 5844 1 371 . 1 1 31 31 TYR CE1 C 13 117.584 0.1 . 1 . . . . . . . 5844 1 372 . 1 1 31 31 TYR CD2 C 13 133.633 0.1 . 1 . . . . . . . 5844 1 373 . 1 1 31 31 TYR CE2 C 13 117.584 0.1 . 1 . . . . . . . 5844 1 374 . 1 1 31 31 TYR N N 15 127.894 0.1 . 1 . . . . . . . 5844 1 375 . 1 1 32 32 THR H H 1 9.143 0.02 . 1 . . . . . . . 5844 1 376 . 1 1 32 32 THR HA H 1 4.593 0.02 . 1 . . . . . . . 5844 1 377 . 1 1 32 32 THR HB H 1 4.460 0.02 . 1 . . . . . . . 5844 1 378 . 1 1 32 32 THR HG21 H 1 1.179 0.02 . 1 . . . . . . . 5844 1 379 . 1 1 32 32 THR HG22 H 1 1.179 0.02 . 1 . . . . . . . 5844 1 380 . 1 1 32 32 THR HG23 H 1 1.179 0.02 . 1 . . . . . . . 5844 1 381 . 1 1 32 32 THR C C 13 173.565 0.1 . 1 . . . . . . . 5844 1 382 . 1 1 32 32 THR CA C 13 61.611 0.1 . 1 . . . . . . . 5844 1 383 . 1 1 32 32 THR CB C 13 71.109 0.1 . 1 . . . . . . . 5844 1 384 . 1 1 32 32 THR CG2 C 13 22.032 0.1 . 1 . . . . . . . 5844 1 385 . 1 1 32 32 THR N N 15 111.101 0.1 . 1 . . . . . . . 5844 1 386 . 1 1 33 33 LYS H H 1 8.351 0.02 . 1 . . . . . . . 5844 1 387 . 1 1 33 33 LYS HA H 1 4.717 0.02 . 1 . . . . . . . 5844 1 388 . 1 1 33 33 LYS HB2 H 1 1.657 0.02 . 2 . . . . . . . 5844 1 389 . 1 1 33 33 LYS HB3 H 1 1.337 0.02 . 2 . . . . . . . 5844 1 390 . 1 1 33 33 LYS HG2 H 1 1.514 0.02 . 2 . . . . . . . 5844 1 391 . 1 1 33 33 LYS HD2 H 1 1.677 0.02 . 2 . . . . . . . 5844 1 392 . 1 1 33 33 LYS HD3 H 1 1.775 0.02 . 2 . . . . . . . 5844 1 393 . 1 1 33 33 LYS HE2 H 1 2.966 0.02 . 2 . . . . . . . 5844 1 394 . 1 1 33 33 LYS C C 13 174.595 0.1 . 1 . . . . . . . 5844 1 395 . 1 1 33 33 LYS CA C 13 54.424 0.1 . 1 . . . . . . . 5844 1 396 . 1 1 33 33 LYS CB C 13 35.335 0.1 . 1 . . . . . . . 5844 1 397 . 1 1 33 33 LYS CG C 13 23.313 0.1 . 1 . . . . . . . 5844 1 398 . 1 1 33 33 LYS CD C 13 29.126 0.1 . 1 . . . . . . . 5844 1 399 . 1 1 33 33 LYS CE C 13 42.253 0.1 . 1 . . . . . . . 5844 1 400 . 1 1 33 33 LYS N N 15 122.475 0.1 . 1 . . . . . . . 5844 1 401 . 1 1 34 34 VAL H H 1 8.480 0.02 . 1 . . . . . . . 5844 1 402 . 1 1 34 34 VAL HA H 1 3.618 0.02 . 1 . . . . . . . 5844 1 403 . 1 1 34 34 VAL HB H 1 1.799 0.02 . 1 . . . . . . . 5844 1 404 . 1 1 34 34 VAL HG11 H 1 0.714 0.02 . 1 . . . . . . . 5844 1 405 . 1 1 34 34 VAL HG12 H 1 0.714 0.02 . 1 . . . . . . . 5844 1 406 . 1 1 34 34 VAL HG13 H 1 0.714 0.02 . 1 . . . . . . . 5844 1 407 . 1 1 34 34 VAL HG21 H 1 0.914 0.02 . 1 . . . . . . . 5844 1 408 . 1 1 34 34 VAL HG22 H 1 0.914 0.02 . 1 . . . . . . . 5844 1 409 . 1 1 34 34 VAL HG23 H 1 0.914 0.02 . 1 . . . . . . . 5844 1 410 . 1 1 34 34 VAL C C 13 175.796 0.1 . 1 . . . . . . . 5844 1 411 . 1 1 34 34 VAL CA C 13 63.644 0.1 . 1 . . . . . . . 5844 1 412 . 1 1 34 34 VAL CB C 13 31.891 0.1 . 1 . . . . . . . 5844 1 413 . 1 1 34 34 VAL CG1 C 13 21.249 0.1 . 1 . . . . . . . 5844 1 414 . 1 1 34 34 VAL CG2 C 13 22.395 0.1 . 1 . . . . . . . 5844 1 415 . 1 1 34 34 VAL N N 15 122.663 0.1 . 1 . . . . . . . 5844 1 416 . 1 1 35 35 ASP H H 1 7.714 0.02 . 1 . . . . . . . 5844 1 417 . 1 1 35 35 ASP HA H 1 4.705 0.02 . 1 . . . . . . . 5844 1 418 . 1 1 35 35 ASP HB2 H 1 2.535 0.02 . 2 . . . . . . . 5844 1 419 . 1 1 35 35 ASP HB3 H 1 2.194 0.02 . 2 . . . . . . . 5844 1 420 . 1 1 35 35 ASP C C 13 176.718 0.1 . 1 . . . . . . . 5844 1 421 . 1 1 35 35 ASP CA C 13 54.310 0.1 . 1 . . . . . . . 5844 1 422 . 1 1 35 35 ASP CB C 13 46.385 0.1 . 1 . . . . . . . 5844 1 423 . 1 1 35 35 ASP N N 15 125.352 0.1 . 1 . . . . . . . 5844 1 424 . 1 1 36 36 ASP H H 1 9.090 0.02 . 1 . . . . . . . 5844 1 425 . 1 1 36 36 ASP HA H 1 4.341 0.02 . 1 . . . . . . . 5844 1 426 . 1 1 36 36 ASP HB2 H 1 2.686 0.02 . 2 . . . . . . . 5844 1 427 . 1 1 36 36 ASP HB3 H 1 2.684 0.02 . 2 . . . . . . . 5844 1 428 . 1 1 36 36 ASP C C 13 176.050 0.1 . 1 . . . . . . . 5844 1 429 . 1 1 36 36 ASP CA C 13 57.092 0.1 . 1 . . . . . . . 5844 1 430 . 1 1 36 36 ASP CB C 13 40.630 0.1 . 1 . . . . . . . 5844 1 431 . 1 1 36 36 ASP N N 15 128.363 0.1 . 1 . . . . . . . 5844 1 432 . 1 1 37 37 SER H H 1 8.950 0.02 . 1 . . . . . . . 5844 1 433 . 1 1 37 37 SER HA H 1 4.370 0.02 . 1 . . . . . . . 5844 1 434 . 1 1 37 37 SER HB2 H 1 3.945 0.02 . 2 . . . . . . . 5844 1 435 . 1 1 37 37 SER HB3 H 1 4.008 0.02 . 2 . . . . . . . 5844 1 436 . 1 1 37 37 SER C C 13 174.959 0.1 . 1 . . . . . . . 5844 1 437 . 1 1 37 37 SER CA C 13 59.738 0.1 . 1 . . . . . . . 5844 1 438 . 1 1 37 37 SER CB C 13 63.838 0.1 . 1 . . . . . . . 5844 1 439 . 1 1 37 37 SER N N 15 114.863 0.1 . 1 . . . . . . . 5844 1 440 . 1 1 38 38 GLN H H 1 7.631 0.02 . 1 . . . . . . . 5844 1 441 . 1 1 38 38 GLN HA H 1 4.519 0.02 . 1 . . . . . . . 5844 1 442 . 1 1 38 38 GLN HB2 H 1 2.012 0.02 . 2 . . . . . . . 5844 1 443 . 1 1 38 38 GLN HB3 H 1 1.311 0.02 . 2 . . . . . . . 5844 1 444 . 1 1 38 38 GLN HG2 H 1 2.390 0.02 . 2 . . . . . . . 5844 1 445 . 1 1 38 38 GLN HG3 H 1 2.398 0.02 . 2 . . . . . . . 5844 1 446 . 1 1 38 38 GLN HE21 H 1 7.284 0.02 . 1 . . . . . . . 5844 1 447 . 1 1 38 38 GLN HE22 H 1 8.204 0.02 . 1 . . . . . . . 5844 1 448 . 1 1 38 38 GLN CA C 13 53.582 0.1 . 1 . . . . . . . 5844 1 449 . 1 1 38 38 GLN CB C 13 26.372 0.1 . 1 . . . . . . . 5844 1 450 . 1 1 38 38 GLN CG C 13 35.863 0.1 . 1 . . . . . . . 5844 1 451 . 1 1 38 38 GLN N N 15 121.850 0.1 . 1 . . . . . . . 5844 1 452 . 1 1 38 38 GLN NE2 N 15 112.222 0.1 . 1 . . . . . . . 5844 1 453 . 1 1 39 39 PRO HA H 1 4.310 0.02 . 1 . . . . . . . 5844 1 454 . 1 1 39 39 PRO HB2 H 1 2.474 0.02 . 2 . . . . . . . 5844 1 455 . 1 1 39 39 PRO HB3 H 1 1.134 0.02 . 2 . . . . . . . 5844 1 456 . 1 1 39 39 PRO HG2 H 1 2.051 0.02 . 2 . . . . . . . 5844 1 457 . 1 1 39 39 PRO HG3 H 1 1.956 0.02 . 2 . . . . . . . 5844 1 458 . 1 1 39 39 PRO HD2 H 1 3.895 0.02 . 2 . . . . . . . 5844 1 459 . 1 1 39 39 PRO HD3 H 1 2.667 0.02 . 2 . . . . . . . 5844 1 460 . 1 1 39 39 PRO C C 13 177.152 0.1 . 1 . . . . . . . 5844 1 461 . 1 1 39 39 PRO CA C 13 62.492 0.1 . 1 . . . . . . . 5844 1 462 . 1 1 39 39 PRO CB C 13 32.913 0.1 . 1 . . . . . . . 5844 1 463 . 1 1 39 39 PRO CG C 13 27.862 0.1 . 1 . . . . . . . 5844 1 464 . 1 1 39 39 PRO CD C 13 50.001 0.1 . 1 . . . . . . . 5844 1 465 . 1 1 40 40 ALA H H 1 8.729 0.02 . 1 . . . . . . . 5844 1 466 . 1 1 40 40 ALA HA H 1 3.972 0.02 . 1 . . . . . . . 5844 1 467 . 1 1 40 40 ALA HB1 H 1 1.426 0.02 . 1 . . . . . . . 5844 1 468 . 1 1 40 40 ALA HB2 H 1 1.426 0.02 . 1 . . . . . . . 5844 1 469 . 1 1 40 40 ALA HB3 H 1 1.426 0.02 . 1 . . . . . . . 5844 1 470 . 1 1 40 40 ALA C C 13 179.843 0.1 . 1 . . . . . . . 5844 1 471 . 1 1 40 40 ALA CA C 13 56.013 0.1 . 1 . . . . . . . 5844 1 472 . 1 1 40 40 ALA CB C 13 17.680 0.1 . 1 . . . . . . . 5844 1 473 . 1 1 40 40 ALA N N 15 127.083 0.1 . 1 . . . . . . . 5844 1 474 . 1 1 41 41 PHE H H 1 8.059 0.02 . 1 . . . . . . . 5844 1 475 . 1 1 41 41 PHE HA H 1 4.129 0.02 . 1 . . . . . . . 5844 1 476 . 1 1 41 41 PHE HB2 H 1 2.491 0.02 . 2 . . . . . . . 5844 1 477 . 1 1 41 41 PHE HB3 H 1 2.847 0.02 . 2 . . . . . . . 5844 1 478 . 1 1 41 41 PHE HD1 H 1 7.092 0.02 . 1 . . . . . . . 5844 1 479 . 1 1 41 41 PHE HD2 H 1 7.092 0.02 . 1 . . . . . . . 5844 1 480 . 1 1 41 41 PHE HE1 H 1 6.749 0.02 . 1 . . . . . . . 5844 1 481 . 1 1 41 41 PHE HE2 H 1 6.749 0.02 . 1 . . . . . . . 5844 1 482 . 1 1 41 41 PHE HZ H 1 7.108 0.02 . 1 . . . . . . . 5844 1 483 . 1 1 41 41 PHE C C 13 175.662 0.1 . 1 . . . . . . . 5844 1 484 . 1 1 41 41 PHE CA C 13 59.819 0.1 . 1 . . . . . . . 5844 1 485 . 1 1 41 41 PHE CB C 13 36.834 0.1 . 1 . . . . . . . 5844 1 486 . 1 1 41 41 PHE CD1 C 13 132.191 0.1 . 1 . . . . . . . 5844 1 487 . 1 1 41 41 PHE CD2 C 13 132.191 0.1 . 1 . . . . . . . 5844 1 488 . 1 1 41 41 PHE CE1 C 13 128.727 0.1 . 1 . . . . . . . 5844 1 489 . 1 1 41 41 PHE CE2 C 13 128.727 0.1 . 1 . . . . . . . 5844 1 490 . 1 1 41 41 PHE CZ C 13 131.398 0.1 . 1 . . . . . . . 5844 1 491 . 1 1 41 41 PHE N N 15 112.471 0.1 . 1 . . . . . . . 5844 1 492 . 1 1 42 42 ILE H H 1 5.614 0.02 . 1 . . . . . . . 5844 1 493 . 1 1 42 42 ILE HA H 1 3.098 0.02 . 1 . . . . . . . 5844 1 494 . 1 1 42 42 ILE HB H 1 1.563 0.02 . 1 . . . . . . . 5844 1 495 . 1 1 42 42 ILE HG12 H 1 0.310 0.02 . 2 . . . . . . . 5844 1 496 . 1 1 42 42 ILE HG13 H 1 -0.078 0.02 . 2 . . . . . . . 5844 1 497 . 1 1 42 42 ILE HG21 H 1 -0.131 0.02 . 1 . . . . . . . 5844 1 498 . 1 1 42 42 ILE HG22 H 1 -0.131 0.02 . 1 . . . . . . . 5844 1 499 . 1 1 42 42 ILE HG23 H 1 -0.131 0.02 . 1 . . . . . . . 5844 1 500 . 1 1 42 42 ILE HD11 H 1 0.166 0.02 . 1 . . . . . . . 5844 1 501 . 1 1 42 42 ILE HD12 H 1 0.166 0.02 . 1 . . . . . . . 5844 1 502 . 1 1 42 42 ILE HD13 H 1 0.166 0.02 . 1 . . . . . . . 5844 1 503 . 1 1 42 42 ILE C C 13 177.110 0.1 . 1 . . . . . . . 5844 1 504 . 1 1 42 42 ILE CA C 13 59.822 0.1 . 1 . . . . . . . 5844 1 505 . 1 1 42 42 ILE CB C 13 34.539 0.1 . 1 . . . . . . . 5844 1 506 . 1 1 42 42 ILE CG1 C 13 24.886 0.1 . 1 . . . . . . . 5844 1 507 . 1 1 42 42 ILE CG2 C 13 16.343 0.1 . 1 . . . . . . . 5844 1 508 . 1 1 42 42 ILE CD1 C 13 9.941 0.1 . 1 . . . . . . . 5844 1 509 . 1 1 42 42 ILE N N 15 120.594 0.1 . 1 . . . . . . . 5844 1 510 . 1 1 43 43 ASN H H 1 7.082 0.02 . 1 . . . . . . . 5844 1 511 . 1 1 43 43 ASN HA H 1 4.223 0.02 . 1 . . . . . . . 5844 1 512 . 1 1 43 43 ASN HB2 H 1 2.484 0.02 . 2 . . . . . . . 5844 1 513 . 1 1 43 43 ASN HB3 H 1 2.761 0.02 . 2 . . . . . . . 5844 1 514 . 1 1 43 43 ASN HD21 H 1 7.386 0.02 . 1 . . . . . . . 5844 1 515 . 1 1 43 43 ASN HD22 H 1 6.898 0.02 . 1 . . . . . . . 5844 1 516 . 1 1 43 43 ASN C C 13 176.972 0.1 . 1 . . . . . . . 5844 1 517 . 1 1 43 43 ASN CA C 13 55.562 0.1 . 1 . . . . . . . 5844 1 518 . 1 1 43 43 ASN CB C 13 37.808 0.1 . 1 . . . . . . . 5844 1 519 . 1 1 43 43 ASN N N 15 117.481 0.1 . 1 . . . . . . . 5844 1 520 . 1 1 43 43 ASN ND2 N 15 114.020 0.1 . 1 . . . . . . . 5844 1 521 . 1 1 44 44 ASP H H 1 8.379 0.02 . 1 . . . . . . . 5844 1 522 . 1 1 44 44 ASP HA H 1 4.247 0.02 . 1 . . . . . . . 5844 1 523 . 1 1 44 44 ASP HB2 H 1 2.500 0.02 . 2 . . . . . . . 5844 1 524 . 1 1 44 44 ASP HB3 H 1 2.567 0.02 . 2 . . . . . . . 5844 1 525 . 1 1 44 44 ASP C C 13 179.368 0.1 . 1 . . . . . . . 5844 1 526 . 1 1 44 44 ASP CA C 13 57.538 0.1 . 1 . . . . . . . 5844 1 527 . 1 1 44 44 ASP CB C 13 40.670 0.1 . 1 . . . . . . . 5844 1 528 . 1 1 44 44 ASP N N 15 117.588 0.1 . 1 . . . . . . . 5844 1 529 . 1 1 45 45 ILE H H 1 7.604 0.02 . 1 . . . . . . . 5844 1 530 . 1 1 45 45 ILE HA H 1 3.687 0.02 . 1 . . . . . . . 5844 1 531 . 1 1 45 45 ILE HB H 1 1.872 0.02 . 1 . . . . . . . 5844 1 532 . 1 1 45 45 ILE HG12 H 1 2.358 0.02 . 2 . . . . . . . 5844 1 533 . 1 1 45 45 ILE HG13 H 1 0.845 0.02 . 2 . . . . . . . 5844 1 534 . 1 1 45 45 ILE HG21 H 1 0.974 0.02 . 1 . . . . . . . 5844 1 535 . 1 1 45 45 ILE HG22 H 1 0.974 0.02 . 1 . . . . . . . 5844 1 536 . 1 1 45 45 ILE HG23 H 1 0.974 0.02 . 1 . . . . . . . 5844 1 537 . 1 1 45 45 ILE HD11 H 1 0.941 0.02 . 1 . . . . . . . 5844 1 538 . 1 1 45 45 ILE HD12 H 1 0.941 0.02 . 1 . . . . . . . 5844 1 539 . 1 1 45 45 ILE HD13 H 1 0.941 0.02 . 1 . . . . . . . 5844 1 540 . 1 1 45 45 ILE C C 13 177.480 0.1 . 1 . . . . . . . 5844 1 541 . 1 1 45 45 ILE CA C 13 65.907 0.1 . 1 . . . . . . . 5844 1 542 . 1 1 45 45 ILE CB C 13 37.886 0.1 . 1 . . . . . . . 5844 1 543 . 1 1 45 45 ILE CG1 C 13 30.284 0.1 . 1 . . . . . . . 5844 1 544 . 1 1 45 45 ILE CG2 C 13 19.491 0.1 . 1 . . . . . . . 5844 1 545 . 1 1 45 45 ILE CD1 C 13 14.733 0.1 . 1 . . . . . . . 5844 1 546 . 1 1 45 45 ILE N N 15 121.473 0.1 . 1 . . . . . . . 5844 1 547 . 1 1 46 46 LEU H H 1 7.863 0.02 . 1 . . . . . . . 5844 1 548 . 1 1 46 46 LEU HA H 1 3.833 0.02 . 1 . . . . . . . 5844 1 549 . 1 1 46 46 LEU HB2 H 1 1.838 0.02 . 2 . . . . . . . 5844 1 550 . 1 1 46 46 LEU HB3 H 1 1.215 0.02 . 2 . . . . . . . 5844 1 551 . 1 1 46 46 LEU HG H 1 1.632 0.02 . 1 . . . . . . . 5844 1 552 . 1 1 46 46 LEU HD11 H 1 0.454 0.02 . 1 . . . . . . . 5844 1 553 . 1 1 46 46 LEU HD12 H 1 0.454 0.02 . 1 . . . . . . . 5844 1 554 . 1 1 46 46 LEU HD13 H 1 0.454 0.02 . 1 . . . . . . . 5844 1 555 . 1 1 46 46 LEU HD21 H 1 0.550 0.02 . 1 . . . . . . . 5844 1 556 . 1 1 46 46 LEU HD22 H 1 0.550 0.02 . 1 . . . . . . . 5844 1 557 . 1 1 46 46 LEU HD23 H 1 0.550 0.02 . 1 . . . . . . . 5844 1 558 . 1 1 46 46 LEU C C 13 178.165 0.1 . 1 . . . . . . . 5844 1 559 . 1 1 46 46 LEU CA C 13 57.080 0.1 . 1 . . . . . . . 5844 1 560 . 1 1 46 46 LEU CB C 13 41.967 0.1 . 1 . . . . . . . 5844 1 561 . 1 1 46 46 LEU CG C 13 26.699 0.1 . 1 . . . . . . . 5844 1 562 . 1 1 46 46 LEU CD1 C 13 27.035 0.1 . 1 . . . . . . . 5844 1 563 . 1 1 46 46 LEU CD2 C 13 22.131 0.1 . 1 . . . . . . . 5844 1 564 . 1 1 46 46 LEU N N 15 118.055 0.1 . 1 . . . . . . . 5844 1 565 . 1 1 47 47 LYS H H 1 7.161 0.02 . 1 . . . . . . . 5844 1 566 . 1 1 47 47 LYS HA H 1 4.044 0.02 . 1 . . . . . . . 5844 1 567 . 1 1 47 47 LYS HB2 H 1 1.987 0.02 . 2 . . . . . . . 5844 1 568 . 1 1 47 47 LYS HB3 H 1 1.732 0.02 . 2 . . . . . . . 5844 1 569 . 1 1 47 47 LYS HG2 H 1 1.725 0.02 . 2 . . . . . . . 5844 1 570 . 1 1 47 47 LYS HG3 H 1 1.357 0.02 . 2 . . . . . . . 5844 1 571 . 1 1 47 47 LYS HD2 H 1 1.581 0.02 . 2 . . . . . . . 5844 1 572 . 1 1 47 47 LYS HD3 H 1 1.709 0.02 . 2 . . . . . . . 5844 1 573 . 1 1 47 47 LYS HE2 H 1 2.803 0.02 . 2 . . . . . . . 5844 1 574 . 1 1 47 47 LYS HE3 H 1 2.792 0.02 . 2 . . . . . . . 5844 1 575 . 1 1 47 47 LYS C C 13 177.017 0.1 . 1 . . . . . . . 5844 1 576 . 1 1 47 47 LYS CA C 13 57.174 0.1 . 1 . . . . . . . 5844 1 577 . 1 1 47 47 LYS CB C 13 33.031 0.1 . 1 . . . . . . . 5844 1 578 . 1 1 47 47 LYS CG C 13 25.683 0.1 . 1 . . . . . . . 5844 1 579 . 1 1 47 47 LYS CD C 13 29.714 0.1 . 1 . . . . . . . 5844 1 580 . 1 1 47 47 LYS CE C 13 42.290 0.1 . 1 . . . . . . . 5844 1 581 . 1 1 47 47 LYS N N 15 116.384 0.1 . 1 . . . . . . . 5844 1 582 . 1 1 48 48 VAL H H 1 7.791 0.02 . 1 . . . . . . . 5844 1 583 . 1 1 48 48 VAL HA H 1 3.626 0.02 . 1 . . . . . . . 5844 1 584 . 1 1 48 48 VAL HB H 1 2.524 0.02 . 1 . . . . . . . 5844 1 585 . 1 1 48 48 VAL HG11 H 1 1.011 0.02 . 1 . . . . . . . 5844 1 586 . 1 1 48 48 VAL HG12 H 1 1.011 0.02 . 1 . . . . . . . 5844 1 587 . 1 1 48 48 VAL HG13 H 1 1.011 0.02 . 1 . . . . . . . 5844 1 588 . 1 1 48 48 VAL HG21 H 1 0.994 0.02 . 1 . . . . . . . 5844 1 589 . 1 1 48 48 VAL HG22 H 1 0.994 0.02 . 1 . . . . . . . 5844 1 590 . 1 1 48 48 VAL HG23 H 1 0.994 0.02 . 1 . . . . . . . 5844 1 591 . 1 1 48 48 VAL C C 13 176.014 0.1 . 1 . . . . . . . 5844 1 592 . 1 1 48 48 VAL CA C 13 63.747 0.1 . 1 . . . . . . . 5844 1 593 . 1 1 48 48 VAL CB C 13 30.987 0.1 . 1 . . . . . . . 5844 1 594 . 1 1 48 48 VAL CG1 C 13 22.915 0.1 . 1 . . . . . . . 5844 1 595 . 1 1 48 48 VAL CG2 C 13 22.383 0.1 . 1 . . . . . . . 5844 1 596 . 1 1 48 48 VAL N N 15 124.655 0.1 . 1 . . . . . . . 5844 1 597 . 1 1 49 49 GLU H H 1 8.569 0.02 . 1 . . . . . . . 5844 1 598 . 1 1 49 49 GLU HA H 1 3.941 0.02 . 1 . . . . . . . 5844 1 599 . 1 1 49 49 GLU HB2 H 1 1.996 0.02 . 2 . . . . . . . 5844 1 600 . 1 1 49 49 GLU HB3 H 1 1.911 0.02 . 2 . . . . . . . 5844 1 601 . 1 1 49 49 GLU HG2 H 1 2.253 0.02 . 1 . . . . . . . 5844 1 602 . 1 1 49 49 GLU HG3 H 1 2.253 0.02 . 1 . . . . . . . 5844 1 603 . 1 1 49 49 GLU C C 13 176.461 0.1 . 1 . . . . . . . 5844 1 604 . 1 1 49 49 GLU CA C 13 58.393 0.1 . 1 . . . . . . . 5844 1 605 . 1 1 49 49 GLU CB C 13 29.169 0.1 . 1 . . . . . . . 5844 1 606 . 1 1 49 49 GLU CG C 13 36.101 0.1 . 1 . . . . . . . 5844 1 607 . 1 1 49 49 GLU N N 15 130.358 0.1 . 1 . . . . . . . 5844 1 608 . 1 1 50 50 GLY H H 1 8.768 0.02 . 1 . . . . . . . 5844 1 609 . 1 1 50 50 GLY HA2 H 1 4.185 0.02 . 2 . . . . . . . 5844 1 610 . 1 1 50 50 GLY HA3 H 1 3.384 0.02 . 2 . . . . . . . 5844 1 611 . 1 1 50 50 GLY C C 13 173.991 0.1 . 1 . . . . . . . 5844 1 612 . 1 1 50 50 GLY CA C 13 44.705 0.1 . 1 . . . . . . . 5844 1 613 . 1 1 50 50 GLY N N 15 114.068 0.1 . 1 . . . . . . . 5844 1 614 . 1 1 51 51 VAL H H 1 7.751 0.02 . 1 . . . . . . . 5844 1 615 . 1 1 51 51 VAL HA H 1 3.768 0.02 . 1 . . . . . . . 5844 1 616 . 1 1 51 51 VAL HB H 1 2.306 0.02 . 1 . . . . . . . 5844 1 617 . 1 1 51 51 VAL HG11 H 1 0.806 0.02 . 1 . . . . . . . 5844 1 618 . 1 1 51 51 VAL HG12 H 1 0.806 0.02 . 1 . . . . . . . 5844 1 619 . 1 1 51 51 VAL HG13 H 1 0.806 0.02 . 1 . . . . . . . 5844 1 620 . 1 1 51 51 VAL HG21 H 1 0.754 0.02 . 1 . . . . . . . 5844 1 621 . 1 1 51 51 VAL HG22 H 1 0.754 0.02 . 1 . . . . . . . 5844 1 622 . 1 1 51 51 VAL HG23 H 1 0.754 0.02 . 1 . . . . . . . 5844 1 623 . 1 1 51 51 VAL C C 13 175.262 0.1 . 1 . . . . . . . 5844 1 624 . 1 1 51 51 VAL CA C 13 64.610 0.1 . 1 . . . . . . . 5844 1 625 . 1 1 51 51 VAL CB C 13 31.534 0.1 . 1 . . . . . . . 5844 1 626 . 1 1 51 51 VAL CG1 C 13 21.719 0.1 . 1 . . . . . . . 5844 1 627 . 1 1 51 51 VAL CG2 C 13 22.636 0.1 . 1 . . . . . . . 5844 1 628 . 1 1 51 51 VAL N N 15 120.498 0.1 . 1 . . . . . . . 5844 1 629 . 1 1 52 52 LYS H H 1 9.379 0.02 . 1 . . . . . . . 5844 1 630 . 1 1 52 52 LYS HA H 1 4.481 0.02 . 1 . . . . . . . 5844 1 631 . 1 1 52 52 LYS HB2 H 1 1.512 0.02 . 2 . . . . . . . 5844 1 632 . 1 1 52 52 LYS HB3 H 1 1.341 0.02 . 2 . . . . . . . 5844 1 633 . 1 1 52 52 LYS HG2 H 1 1.434 0.02 . 2 . . . . . . . 5844 1 634 . 1 1 52 52 LYS HG3 H 1 1.238 0.02 . 2 . . . . . . . 5844 1 635 . 1 1 52 52 LYS HD2 H 1 1.666 0.02 . 2 . . . . . . . 5844 1 636 . 1 1 52 52 LYS HE2 H 1 2.993 0.02 . 2 . . . . . . . 5844 1 637 . 1 1 52 52 LYS C C 13 175.385 0.1 . 1 . . . . . . . 5844 1 638 . 1 1 52 52 LYS CA C 13 57.163 0.1 . 1 . . . . . . . 5844 1 639 . 1 1 52 52 LYS CB C 13 35.786 0.1 . 1 . . . . . . . 5844 1 640 . 1 1 52 52 LYS CG C 13 24.515 0.1 . 1 . . . . . . . 5844 1 641 . 1 1 52 52 LYS CD C 13 29.438 0.1 . 1 . . . . . . . 5844 1 642 . 1 1 52 52 LYS CE C 13 41.825 0.1 . 1 . . . . . . . 5844 1 643 . 1 1 52 52 LYS N N 15 129.475 0.1 . 1 . . . . . . . 5844 1 644 . 1 1 53 53 SER H H 1 7.655 0.02 . 1 . . . . . . . 5844 1 645 . 1 1 53 53 SER HA H 1 4.903 0.02 . 1 . . . . . . . 5844 1 646 . 1 1 53 53 SER HB2 H 1 3.881 0.02 . 2 . . . . . . . 5844 1 647 . 1 1 53 53 SER HB3 H 1 3.767 0.02 . 2 . . . . . . . 5844 1 648 . 1 1 53 53 SER C C 13 172.396 0.1 . 1 . . . . . . . 5844 1 649 . 1 1 53 53 SER CA C 13 57.730 0.1 . 1 . . . . . . . 5844 1 650 . 1 1 53 53 SER CB C 13 64.653 0.1 . 1 . . . . . . . 5844 1 651 . 1 1 53 53 SER N N 15 108.885 0.1 . 1 . . . . . . . 5844 1 652 . 1 1 54 54 ILE H H 1 8.783 0.02 . 1 . . . . . . . 5844 1 653 . 1 1 54 54 ILE HA H 1 5.054 0.02 . 1 . . . . . . . 5844 1 654 . 1 1 54 54 ILE HB H 1 1.846 0.02 . 1 . . . . . . . 5844 1 655 . 1 1 54 54 ILE HG12 H 1 1.660 0.02 . 2 . . . . . . . 5844 1 656 . 1 1 54 54 ILE HG13 H 1 1.062 0.02 . 2 . . . . . . . 5844 1 657 . 1 1 54 54 ILE HG21 H 1 1.021 0.02 . 1 . . . . . . . 5844 1 658 . 1 1 54 54 ILE HG22 H 1 1.021 0.02 . 1 . . . . . . . 5844 1 659 . 1 1 54 54 ILE HG23 H 1 1.021 0.02 . 1 . . . . . . . 5844 1 660 . 1 1 54 54 ILE HD11 H 1 0.886 0.02 . 1 . . . . . . . 5844 1 661 . 1 1 54 54 ILE HD12 H 1 0.886 0.02 . 1 . . . . . . . 5844 1 662 . 1 1 54 54 ILE HD13 H 1 0.886 0.02 . 1 . . . . . . . 5844 1 663 . 1 1 54 54 ILE C C 13 173.244 0.1 . 1 . . . . . . . 5844 1 664 . 1 1 54 54 ILE CA C 13 60.602 0.1 . 1 . . . . . . . 5844 1 665 . 1 1 54 54 ILE CB C 13 44.277 0.1 . 1 . . . . . . . 5844 1 666 . 1 1 54 54 ILE CG1 C 13 27.818 0.1 . 1 . . . . . . . 5844 1 667 . 1 1 54 54 ILE CG2 C 13 18.616 0.1 . 1 . . . . . . . 5844 1 668 . 1 1 54 54 ILE CD1 C 13 18.297 0.1 . 1 . . . . . . . 5844 1 669 . 1 1 54 54 ILE N N 15 119.458 0.1 . 1 . . . . . . . 5844 1 670 . 1 1 55 55 PHE H H 1 9.142 0.02 . 1 . . . . . . . 5844 1 671 . 1 1 55 55 PHE HA H 1 5.598 0.02 . 1 . . . . . . . 5844 1 672 . 1 1 55 55 PHE HB2 H 1 3.256 0.02 . 2 . . . . . . . 5844 1 673 . 1 1 55 55 PHE HB3 H 1 3.159 0.02 . 2 . . . . . . . 5844 1 674 . 1 1 55 55 PHE HD1 H 1 7.333 0.02 . 1 . . . . . . . 5844 1 675 . 1 1 55 55 PHE HD2 H 1 7.333 0.02 . 1 . . . . . . . 5844 1 676 . 1 1 55 55 PHE HE1 H 1 7.264 0.02 . 1 . . . . . . . 5844 1 677 . 1 1 55 55 PHE HE2 H 1 7.264 0.02 . 1 . . . . . . . 5844 1 678 . 1 1 55 55 PHE HZ H 1 6.775 0.02 . 1 . . . . . . . 5844 1 679 . 1 1 55 55 PHE C C 13 173.761 0.1 . 1 . . . . . . . 5844 1 680 . 1 1 55 55 PHE CA C 13 55.938 0.1 . 1 . . . . . . . 5844 1 681 . 1 1 55 55 PHE CB C 13 41.641 0.1 . 1 . . . . . . . 5844 1 682 . 1 1 55 55 PHE CD1 C 13 131.916 0.1 . 1 . . . . . . . 5844 1 683 . 1 1 55 55 PHE CD2 C 13 131.916 0.1 . 1 . . . . . . . 5844 1 684 . 1 1 55 55 PHE CE1 C 13 131.172 0.1 . 1 . . . . . . . 5844 1 685 . 1 1 55 55 PHE CE2 C 13 131.172 0.1 . 1 . . . . . . . 5844 1 686 . 1 1 55 55 PHE CZ C 13 130.724 0.1 . 1 . . . . . . . 5844 1 687 . 1 1 55 55 PHE N N 15 129.664 0.1 . 1 . . . . . . . 5844 1 688 . 1 1 56 56 HIS H H 1 8.824 0.02 . 1 . . . . . . . 5844 1 689 . 1 1 56 56 HIS HA H 1 5.531 0.02 . 1 . . . . . . . 5844 1 690 . 1 1 56 56 HIS HB2 H 1 3.239 0.02 . 2 . . . . . . . 5844 1 691 . 1 1 56 56 HIS HB3 H 1 2.670 0.02 . 2 . . . . . . . 5844 1 692 . 1 1 56 56 HIS HD2 H 1 7.256 0.02 . 1 . . . . . . . 5844 1 693 . 1 1 56 56 HIS C C 13 172.379 0.1 . 1 . . . . . . . 5844 1 694 . 1 1 56 56 HIS CA C 13 52.836 0.1 . 1 . . . . . . . 5844 1 695 . 1 1 56 56 HIS CB C 13 37.218 0.1 . 1 . . . . . . . 5844 1 696 . 1 1 56 56 HIS CD2 C 13 118.543 0.1 . 1 . . . . . . . 5844 1 697 . 1 1 56 56 HIS N N 15 129.160 0.1 . 1 . . . . . . . 5844 1 698 . 1 1 57 57 VAL H H 1 8.072 0.02 . 1 . . . . . . . 5844 1 699 . 1 1 57 57 VAL HA H 1 3.774 0.02 . 1 . . . . . . . 5844 1 700 . 1 1 57 57 VAL HB H 1 1.217 0.02 . 1 . . . . . . . 5844 1 701 . 1 1 57 57 VAL HG11 H 1 0.278 0.02 . 1 . . . . . . . 5844 1 702 . 1 1 57 57 VAL HG12 H 1 0.278 0.02 . 1 . . . . . . . 5844 1 703 . 1 1 57 57 VAL HG13 H 1 0.278 0.02 . 1 . . . . . . . 5844 1 704 . 1 1 57 57 VAL HG21 H 1 0.787 0.02 . 1 . . . . . . . 5844 1 705 . 1 1 57 57 VAL HG22 H 1 0.787 0.02 . 1 . . . . . . . 5844 1 706 . 1 1 57 57 VAL HG23 H 1 0.787 0.02 . 1 . . . . . . . 5844 1 707 . 1 1 57 57 VAL C C 13 169.848 0.1 . 1 . . . . . . . 5844 1 708 . 1 1 57 57 VAL CA C 13 60.176 0.1 . 1 . . . . . . . 5844 1 709 . 1 1 57 57 VAL CB C 13 34.140 0.1 . 1 . . . . . . . 5844 1 710 . 1 1 57 57 VAL CG1 C 13 21.368 0.1 . 1 . . . . . . . 5844 1 711 . 1 1 57 57 VAL CG2 C 13 22.132 0.1 . 1 . . . . . . . 5844 1 712 . 1 1 57 57 VAL N N 15 127.671 0.1 . 1 . . . . . . . 5844 1 713 . 1 1 58 58 MET H H 1 9.140 0.02 . 1 . . . . . . . 5844 1 714 . 1 1 58 58 MET HA H 1 3.804 0.02 . 1 . . . . . . . 5844 1 715 . 1 1 58 58 MET HB2 H 1 2.136 0.02 . 2 . . . . . . . 5844 1 716 . 1 1 58 58 MET HB3 H 1 2.212 0.02 . 2 . . . . . . . 5844 1 717 . 1 1 58 58 MET HG2 H 1 2.666 0.02 . 2 . . . . . . . 5844 1 718 . 1 1 58 58 MET HG3 H 1 2.668 0.02 . 2 . . . . . . . 5844 1 719 . 1 1 58 58 MET C C 13 175.156 0.1 . 1 . . . . . . . 5844 1 720 . 1 1 58 58 MET CA C 13 57.730 0.1 . 1 . . . . . . . 5844 1 721 . 1 1 58 58 MET CB C 13 31.555 0.1 . 1 . . . . . . . 5844 1 722 . 1 1 58 58 MET CG C 13 32.834 0.1 . 1 . . . . . . . 5844 1 723 . 1 1 58 58 MET N N 15 119.988 0.1 . 1 . . . . . . . 5844 1 724 . 1 1 59 59 ASP H H 1 8.751 0.02 . 1 . . . . . . . 5844 1 725 . 1 1 59 59 ASP HA H 1 4.938 0.02 . 1 . . . . . . . 5844 1 726 . 1 1 59 59 ASP HB2 H 1 2.431 0.02 . 2 . . . . . . . 5844 1 727 . 1 1 59 59 ASP HB3 H 1 3.354 0.02 . 2 . . . . . . . 5844 1 728 . 1 1 59 59 ASP C C 13 174.038 0.1 . 1 . . . . . . . 5844 1 729 . 1 1 59 59 ASP CA C 13 52.397 0.1 . 1 . . . . . . . 5844 1 730 . 1 1 59 59 ASP CB C 13 39.908 0.1 . 1 . . . . . . . 5844 1 731 . 1 1 59 59 ASP N N 15 122.637 0.1 . 1 . . . . . . . 5844 1 732 . 1 1 60 60 PHE H H 1 8.971 0.02 . 1 . . . . . . . 5844 1 733 . 1 1 60 60 PHE HA H 1 5.885 0.02 . 1 . . . . . . . 5844 1 734 . 1 1 60 60 PHE HB2 H 1 2.981 0.02 . 2 . . . . . . . 5844 1 735 . 1 1 60 60 PHE HB3 H 1 2.938 0.02 . 2 . . . . . . . 5844 1 736 . 1 1 60 60 PHE HD1 H 1 7.217 0.02 . 1 . . . . . . . 5844 1 737 . 1 1 60 60 PHE HD2 H 1 7.217 0.02 . 1 . . . . . . . 5844 1 738 . 1 1 60 60 PHE HE1 H 1 7.320 0.02 . 1 . . . . . . . 5844 1 739 . 1 1 60 60 PHE HE2 H 1 7.320 0.02 . 1 . . . . . . . 5844 1 740 . 1 1 60 60 PHE HZ H 1 7.181 0.02 . 2 . . . . . . . 5844 1 741 . 1 1 60 60 PHE C C 13 173.686 0.1 . 1 . . . . . . . 5844 1 742 . 1 1 60 60 PHE CA C 13 56.469 0.1 . 1 . . . . . . . 5844 1 743 . 1 1 60 60 PHE CB C 13 42.851 0.1 . 1 . . . . . . . 5844 1 744 . 1 1 60 60 PHE CD1 C 13 133.198 0.1 . 1 . . . . . . . 5844 1 745 . 1 1 60 60 PHE CD2 C 13 133.198 0.1 . 1 . . . . . . . 5844 1 746 . 1 1 60 60 PHE CE1 C 13 130.678 0.1 . 1 . . . . . . . 5844 1 747 . 1 1 60 60 PHE CE2 C 13 130.678 0.1 . 1 . . . . . . . 5844 1 748 . 1 1 60 60 PHE CZ C 13 129.380 0.1 . 1 . . . . . . . 5844 1 749 . 1 1 60 60 PHE N N 15 115.459 0.1 . 1 . . . . . . . 5844 1 750 . 1 1 61 61 ILE H H 1 8.965 0.02 . 1 . . . . . . . 5844 1 751 . 1 1 61 61 ILE HA H 1 5.780 0.02 . 1 . . . . . . . 5844 1 752 . 1 1 61 61 ILE HB H 1 1.766 0.02 . 1 . . . . . . . 5844 1 753 . 1 1 61 61 ILE HG12 H 1 2.033 0.02 . 2 . . . . . . . 5844 1 754 . 1 1 61 61 ILE HG13 H 1 1.270 0.02 . 2 . . . . . . . 5844 1 755 . 1 1 61 61 ILE HG21 H 1 0.792 0.02 . 1 . . . . . . . 5844 1 756 . 1 1 61 61 ILE HG22 H 1 0.792 0.02 . 1 . . . . . . . 5844 1 757 . 1 1 61 61 ILE HG23 H 1 0.792 0.02 . 1 . . . . . . . 5844 1 758 . 1 1 61 61 ILE HD11 H 1 0.923 0.02 . 1 . . . . . . . 5844 1 759 . 1 1 61 61 ILE HD12 H 1 0.923 0.02 . 1 . . . . . . . 5844 1 760 . 1 1 61 61 ILE HD13 H 1 0.923 0.02 . 1 . . . . . . . 5844 1 761 . 1 1 61 61 ILE C C 13 175.675 0.1 . 1 . . . . . . . 5844 1 762 . 1 1 61 61 ILE CA C 13 58.280 0.1 . 1 . . . . . . . 5844 1 763 . 1 1 61 61 ILE CB C 13 41.093 0.1 . 1 . . . . . . . 5844 1 764 . 1 1 61 61 ILE CG1 C 13 25.725 0.1 . 1 . . . . . . . 5844 1 765 . 1 1 61 61 ILE CG2 C 13 18.323 0.1 . 1 . . . . . . . 5844 1 766 . 1 1 61 61 ILE CD1 C 13 14.183 0.1 . 1 . . . . . . . 5844 1 767 . 1 1 61 61 ILE N N 15 109.286 0.1 . 1 . . . . . . . 5844 1 768 . 1 1 62 62 SER H H 1 9.952 0.02 . 1 . . . . . . . 5844 1 769 . 1 1 62 62 SER HA H 1 5.645 0.02 . 1 . . . . . . . 5844 1 770 . 1 1 62 62 SER HB2 H 1 4.036 0.02 . 1 . . . . . . . 5844 1 771 . 1 1 62 62 SER HB3 H 1 4.036 0.02 . 1 . . . . . . . 5844 1 772 . 1 1 62 62 SER C C 13 175.117 0.1 . 1 . . . . . . . 5844 1 773 . 1 1 62 62 SER CA C 13 56.894 0.1 . 1 . . . . . . . 5844 1 774 . 1 1 62 62 SER CB C 13 64.262 0.1 . 1 . . . . . . . 5844 1 775 . 1 1 62 62 SER N N 15 121.046 0.1 . 1 . . . . . . . 5844 1 776 . 1 1 63 63 VAL H H 1 9.529 0.02 . 1 . . . . . . . 5844 1 777 . 1 1 63 63 VAL HA H 1 4.699 0.02 . 1 . . . . . . . 5844 1 778 . 1 1 63 63 VAL HB H 1 2.243 0.02 . 1 . . . . . . . 5844 1 779 . 1 1 63 63 VAL HG11 H 1 1.170 0.02 . 1 . . . . . . . 5844 1 780 . 1 1 63 63 VAL HG12 H 1 1.170 0.02 . 1 . . . . . . . 5844 1 781 . 1 1 63 63 VAL HG13 H 1 1.170 0.02 . 1 . . . . . . . 5844 1 782 . 1 1 63 63 VAL HG21 H 1 1.139 0.02 . 1 . . . . . . . 5844 1 783 . 1 1 63 63 VAL HG22 H 1 1.139 0.02 . 1 . . . . . . . 5844 1 784 . 1 1 63 63 VAL HG23 H 1 1.139 0.02 . 1 . . . . . . . 5844 1 785 . 1 1 63 63 VAL C C 13 173.893 0.1 . 1 . . . . . . . 5844 1 786 . 1 1 63 63 VAL CA C 13 61.707 0.1 . 1 . . . . . . . 5844 1 787 . 1 1 63 63 VAL CB C 13 34.447 0.1 . 1 . . . . . . . 5844 1 788 . 1 1 63 63 VAL CG1 C 13 22.012 0.1 . 1 . . . . . . . 5844 1 789 . 1 1 63 63 VAL CG2 C 13 22.190 0.1 . 1 . . . . . . . 5844 1 790 . 1 1 63 63 VAL N N 15 129.348 0.1 . 1 . . . . . . . 5844 1 791 . 1 1 64 64 ASP H H 1 9.093 0.02 . 1 . . . . . . . 5844 1 792 . 1 1 64 64 ASP HA H 1 6.215 0.02 . 1 . . . . . . . 5844 1 793 . 1 1 64 64 ASP HB2 H 1 2.429 0.02 . 2 . . . . . . . 5844 1 794 . 1 1 64 64 ASP HB3 H 1 2.828 0.02 . 2 . . . . . . . 5844 1 795 . 1 1 64 64 ASP C C 13 176.649 0.1 . 1 . . . . . . . 5844 1 796 . 1 1 64 64 ASP CA C 13 52.125 0.1 . 1 . . . . . . . 5844 1 797 . 1 1 64 64 ASP CB C 13 41.773 0.1 . 1 . . . . . . . 5844 1 798 . 1 1 64 64 ASP N N 15 127.869 0.1 . 1 . . . . . . . 5844 1 799 . 1 1 65 65 LYS H H 1 9.071 0.02 . 1 . . . . . . . 5844 1 800 . 1 1 65 65 LYS HA H 1 5.210 0.02 . 1 . . . . . . . 5844 1 801 . 1 1 65 65 LYS HB2 H 1 1.118 0.02 . 2 . . . . . . . 5844 1 802 . 1 1 65 65 LYS HB3 H 1 0.449 0.02 . 2 . . . . . . . 5844 1 803 . 1 1 65 65 LYS HG2 H 1 0.968 0.02 . 2 . . . . . . . 5844 1 804 . 1 1 65 65 LYS HG3 H 1 0.746 0.02 . 2 . . . . . . . 5844 1 805 . 1 1 65 65 LYS HD2 H 1 0.173 0.02 . 2 . . . . . . . 5844 1 806 . 1 1 65 65 LYS HD3 H 1 -1.016 0.02 . 2 . . . . . . . 5844 1 807 . 1 1 65 65 LYS HE2 H 1 2.639 0.02 . 2 . . . . . . . 5844 1 808 . 1 1 65 65 LYS HE3 H 1 2.643 0.02 . 2 . . . . . . . 5844 1 809 . 1 1 65 65 LYS C C 13 175.936 0.1 . 1 . . . . . . . 5844 1 810 . 1 1 65 65 LYS CA C 13 52.981 0.1 . 1 . . . . . . . 5844 1 811 . 1 1 65 65 LYS CB C 13 34.777 0.1 . 1 . . . . . . . 5844 1 812 . 1 1 65 65 LYS CG C 13 22.321 0.1 . 1 . . . . . . . 5844 1 813 . 1 1 65 65 LYS CD C 13 28.363 0.1 . 1 . . . . . . . 5844 1 814 . 1 1 65 65 LYS CE C 13 42.792 0.1 . 1 . . . . . . . 5844 1 815 . 1 1 65 65 LYS N N 15 120.964 0.1 . 1 . . . . . . . 5844 1 816 . 1 1 66 66 GLU H H 1 8.282 0.02 . 1 . . . . . . . 5844 1 817 . 1 1 66 66 GLU HA H 1 4.143 0.02 . 1 . . . . . . . 5844 1 818 . 1 1 66 66 GLU HB2 H 1 2.186 0.02 . 2 . . . . . . . 5844 1 819 . 1 1 66 66 GLU HB3 H 1 1.609 0.02 . 2 . . . . . . . 5844 1 820 . 1 1 66 66 GLU HG2 H 1 2.300 0.02 . 2 . . . . . . . 5844 1 821 . 1 1 66 66 GLU HG3 H 1 2.051 0.02 . 2 . . . . . . . 5844 1 822 . 1 1 66 66 GLU C C 13 178.756 0.1 . 1 . . . . . . . 5844 1 823 . 1 1 66 66 GLU CA C 13 55.751 0.1 . 1 . . . . . . . 5844 1 824 . 1 1 66 66 GLU CB C 13 30.121 0.1 . 1 . . . . . . . 5844 1 825 . 1 1 66 66 GLU CG C 13 35.198 0.1 . 1 . . . . . . . 5844 1 826 . 1 1 66 66 GLU N N 15 118.741 0.1 . 1 . . . . . . . 5844 1 827 . 1 1 67 67 ASN H H 1 9.071 0.02 . 1 . . . . . . . 5844 1 828 . 1 1 67 67 ASN HA H 1 4.385 0.02 . 1 . . . . . . . 5844 1 829 . 1 1 67 67 ASN HB2 H 1 2.780 0.02 . 2 . . . . . . . 5844 1 830 . 1 1 67 67 ASN HB3 H 1 2.778 0.02 . 2 . . . . . . . 5844 1 831 . 1 1 67 67 ASN HD21 H 1 7.719 0.02 . 1 . . . . . . . 5844 1 832 . 1 1 67 67 ASN HD22 H 1 6.991 0.02 . 1 . . . . . . . 5844 1 833 . 1 1 67 67 ASN C C 13 176.421 0.1 . 1 . . . . . . . 5844 1 834 . 1 1 67 67 ASN CA C 13 56.903 0.1 . 1 . . . . . . . 5844 1 835 . 1 1 67 67 ASN CB C 13 39.018 0.1 . 1 . . . . . . . 5844 1 836 . 1 1 67 67 ASN N N 15 122.060 0.1 . 1 . . . . . . . 5844 1 837 . 1 1 67 67 ASN ND2 N 15 114.356 0.1 . 1 . . . . . . . 5844 1 838 . 1 1 68 68 ASP H H 1 8.322 0.02 . 1 . . . . . . . 5844 1 839 . 1 1 68 68 ASP HA H 1 4.527 0.02 . 1 . . . . . . . 5844 1 840 . 1 1 68 68 ASP HB2 H 1 2.660 0.02 . 2 . . . . . . . 5844 1 841 . 1 1 68 68 ASP HB3 H 1 2.672 0.02 . 2 . . . . . . . 5844 1 842 . 1 1 68 68 ASP C C 13 176.143 0.1 . 1 . . . . . . . 5844 1 843 . 1 1 68 68 ASP CA C 13 53.915 0.1 . 1 . . . . . . . 5844 1 844 . 1 1 68 68 ASP CB C 13 40.124 0.1 . 1 . . . . . . . 5844 1 845 . 1 1 68 68 ASP N N 15 112.268 0.1 . 1 . . . . . . . 5844 1 846 . 1 1 69 69 ALA H H 1 7.131 0.02 . 1 . . . . . . . 5844 1 847 . 1 1 69 69 ALA HA H 1 4.433 0.02 . 1 . . . . . . . 5844 1 848 . 1 1 69 69 ALA HB1 H 1 1.282 0.02 . 1 . . . . . . . 5844 1 849 . 1 1 69 69 ALA HB2 H 1 1.282 0.02 . 1 . . . . . . . 5844 1 850 . 1 1 69 69 ALA HB3 H 1 1.282 0.02 . 1 . . . . . . . 5844 1 851 . 1 1 69 69 ALA C C 13 175.954 0.1 . 1 . . . . . . . 5844 1 852 . 1 1 69 69 ALA CA C 13 51.014 0.1 . 1 . . . . . . . 5844 1 853 . 1 1 69 69 ALA CB C 13 20.183 0.1 . 1 . . . . . . . 5844 1 854 . 1 1 69 69 ALA N N 15 122.269 0.1 . 1 . . . . . . . 5844 1 855 . 1 1 70 70 ASN H H 1 9.052 0.02 . 1 . . . . . . . 5844 1 856 . 1 1 70 70 ASN HA H 1 5.067 0.02 . 1 . . . . . . . 5844 1 857 . 1 1 70 70 ASN HB2 H 1 2.861 0.02 . 2 . . . . . . . 5844 1 858 . 1 1 70 70 ASN HB3 H 1 2.952 0.02 . 2 . . . . . . . 5844 1 859 . 1 1 70 70 ASN HD21 H 1 7.759 0.02 . 1 . . . . . . . 5844 1 860 . 1 1 70 70 ASN HD22 H 1 7.019 0.02 . 1 . . . . . . . 5844 1 861 . 1 1 70 70 ASN C C 13 176.728 0.1 . 1 . . . . . . . 5844 1 862 . 1 1 70 70 ASN CA C 13 51.256 0.1 . 1 . . . . . . . 5844 1 863 . 1 1 70 70 ASN CB C 13 41.143 0.1 . 1 . . . . . . . 5844 1 864 . 1 1 70 70 ASN N N 15 118.796 0.1 . 1 . . . . . . . 5844 1 865 . 1 1 70 70 ASN ND2 N 15 114.632 0.1 . 1 . . . . . . . 5844 1 866 . 1 1 71 71 TRP H H 1 9.490 0.02 . 1 . . . . . . . 5844 1 867 . 1 1 71 71 TRP HA H 1 4.647 0.02 . 1 . . . . . . . 5844 1 868 . 1 1 71 71 TRP HB2 H 1 3.356 0.02 . 2 . . . . . . . 5844 1 869 . 1 1 71 71 TRP HB3 H 1 3.273 0.02 . 2 . . . . . . . 5844 1 870 . 1 1 71 71 TRP HD1 H 1 7.431 0.02 . 1 . . . . . . . 5844 1 871 . 1 1 71 71 TRP HE1 H 1 9.956 0.02 . 1 . . . . . . . 5844 1 872 . 1 1 71 71 TRP HZ2 H 1 7.494 0.02 . 1 . . . . . . . 5844 1 873 . 1 1 71 71 TRP HH2 H 1 7.224 0.02 . 1 . . . . . . . 5844 1 874 . 1 1 71 71 TRP HZ3 H 1 6.690 0.02 . 1 . . . . . . . 5844 1 875 . 1 1 71 71 TRP HE3 H 1 7.477 0.02 . 1 . . . . . . . 5844 1 876 . 1 1 71 71 TRP CZ2 C 13 115.95 0.1 . 1 . . . . . . . 5844 1 877 . 1 1 71 71 TRP CH2 C 13 125.27 0.1 . 1 . . . . . . . 5844 1 878 . 1 1 71 71 TRP CZ3 C 13 120.358 0.1 . 1 . . . . . . . 5844 1 879 . 1 1 71 71 TRP CE3 C 13 120.27 0.1 . 1 . . . . . . . 5844 1 880 . 1 1 71 71 TRP C C 13 177.891 0.1 . 1 . . . . . . . 5844 1 881 . 1 1 71 71 TRP CA C 13 60.624 0.1 . 1 . . . . . . . 5844 1 882 . 1 1 71 71 TRP CB C 13 30.141 0.1 . 1 . . . . . . . 5844 1 883 . 1 1 71 71 TRP CD1 C 13 128.442 0.1 . 1 . . . . . . . 5844 1 884 . 1 1 71 71 TRP N N 15 125.989 0.1 . 1 . . . . . . . 5844 1 885 . 1 1 71 71 TRP NE1 N 15 127.607 0.1 . 1 . . . . . . . 5844 1 886 . 1 1 72 72 GLU H H 1 9.323 0.02 . 1 . . . . . . . 5844 1 887 . 1 1 72 72 GLU HA H 1 4.171 0.02 . 1 . . . . . . . 5844 1 888 . 1 1 72 72 GLU HB2 H 1 2.135 0.02 . 2 . . . . . . . 5844 1 889 . 1 1 72 72 GLU HB3 H 1 2.058 0.02 . 2 . . . . . . . 5844 1 890 . 1 1 72 72 GLU HG2 H 1 2.416 0.02 . 1 . . . . . . . 5844 1 891 . 1 1 72 72 GLU HG3 H 1 2.416 0.02 . 1 . . . . . . . 5844 1 892 . 1 1 72 72 GLU C C 13 177.775 0.1 . 1 . . . . . . . 5844 1 893 . 1 1 72 72 GLU CA C 13 59.758 0.1 . 1 . . . . . . . 5844 1 894 . 1 1 72 72 GLU CB C 13 29.002 0.1 . 1 . . . . . . . 5844 1 895 . 1 1 72 72 GLU CG C 13 36.943 0.1 . 1 . . . . . . . 5844 1 896 . 1 1 72 72 GLU N N 15 117.581 0.1 . 1 . . . . . . . 5844 1 897 . 1 1 73 73 THR H H 1 7.481 0.02 . 1 . . . . . . . 5844 1 898 . 1 1 73 73 THR HA H 1 4.344 0.02 . 1 . . . . . . . 5844 1 899 . 1 1 73 73 THR HB H 1 4.352 0.02 . 1 . . . . . . . 5844 1 900 . 1 1 73 73 THR HG21 H 1 1.274 0.02 . 1 . . . . . . . 5844 1 901 . 1 1 73 73 THR HG22 H 1 1.274 0.02 . 1 . . . . . . . 5844 1 902 . 1 1 73 73 THR HG23 H 1 1.274 0.02 . 1 . . . . . . . 5844 1 903 . 1 1 73 73 THR C C 13 176.175 0.1 . 1 . . . . . . . 5844 1 904 . 1 1 73 73 THR CA C 13 63.769 0.1 . 1 . . . . . . . 5844 1 905 . 1 1 73 73 THR CB C 13 69.156 0.1 . 1 . . . . . . . 5844 1 906 . 1 1 73 73 THR CG2 C 13 22.043 0.1 . 1 . . . . . . . 5844 1 907 . 1 1 73 73 THR N N 15 111.273 0.1 . 1 . . . . . . . 5844 1 908 . 1 1 74 74 VAL H H 1 8.012 0.02 . 1 . . . . . . . 5844 1 909 . 1 1 74 74 VAL HA H 1 3.707 0.02 . 1 . . . . . . . 5844 1 910 . 1 1 74 74 VAL HB H 1 1.887 0.02 . 1 . . . . . . . 5844 1 911 . 1 1 74 74 VAL HG11 H 1 0.862 0.02 . 1 . . . . . . . 5844 1 912 . 1 1 74 74 VAL HG12 H 1 0.862 0.02 . 1 . . . . . . . 5844 1 913 . 1 1 74 74 VAL HG13 H 1 0.862 0.02 . 1 . . . . . . . 5844 1 914 . 1 1 74 74 VAL HG21 H 1 0.970 0.02 . 1 . . . . . . . 5844 1 915 . 1 1 74 74 VAL HG22 H 1 0.970 0.02 . 1 . . . . . . . 5844 1 916 . 1 1 74 74 VAL HG23 H 1 0.970 0.02 . 1 . . . . . . . 5844 1 917 . 1 1 74 74 VAL C C 13 177.933 0.1 . 1 . . . . . . . 5844 1 918 . 1 1 74 74 VAL CA C 13 66.293 0.1 . 1 . . . . . . . 5844 1 919 . 1 1 74 74 VAL CB C 13 34.587 0.1 . 1 . . . . . . . 5844 1 920 . 1 1 74 74 VAL CG1 C 13 22.438 0.1 . 1 . . . . . . . 5844 1 921 . 1 1 74 74 VAL CG2 C 13 22.447 0.1 . 1 . . . . . . . 5844 1 922 . 1 1 74 74 VAL N N 15 121.666 0.1 . 1 . . . . . . . 5844 1 923 . 1 1 75 75 LEU H H 1 9.422 0.02 . 1 . . . . . . . 5844 1 924 . 1 1 75 75 LEU HA H 1 4.364 0.02 . 1 . . . . . . . 5844 1 925 . 1 1 75 75 LEU HB2 H 1 2.040 0.02 . 1 . . . . . . . 5844 1 926 . 1 1 75 75 LEU HB3 H 1 2.040 0.02 . 1 . . . . . . . 5844 1 927 . 1 1 75 75 LEU HG H 1 2.041 0.02 . 1 . . . . . . . 5844 1 928 . 1 1 75 75 LEU HD11 H 1 0.868 0.02 . 1 . . . . . . . 5844 1 929 . 1 1 75 75 LEU HD12 H 1 0.868 0.02 . 1 . . . . . . . 5844 1 930 . 1 1 75 75 LEU HD13 H 1 0.868 0.02 . 1 . . . . . . . 5844 1 931 . 1 1 75 75 LEU HD21 H 1 0.845 0.02 . 1 . . . . . . . 5844 1 932 . 1 1 75 75 LEU HD22 H 1 0.845 0.02 . 1 . . . . . . . 5844 1 933 . 1 1 75 75 LEU HD23 H 1 0.845 0.02 . 1 . . . . . . . 5844 1 934 . 1 1 75 75 LEU CA C 13 60.234 0.1 . 1 . . . . . . . 5844 1 935 . 1 1 75 75 LEU CB C 13 39.556 0.1 . 1 . . . . . . . 5844 1 936 . 1 1 75 75 LEU CG C 13 27.248 0.1 . 1 . . . . . . . 5844 1 937 . 1 1 75 75 LEU CD1 C 13 23.644 0.1 . 1 . . . . . . . 5844 1 938 . 1 1 75 75 LEU CD2 C 13 24.254 0.1 . 1 . . . . . . . 5844 1 939 . 1 1 75 75 LEU N N 15 118.983 0.1 . 1 . . . . . . . 5844 1 940 . 1 1 76 76 PRO HA H 1 4.518 0.02 . 1 . . . . . . . 5844 1 941 . 1 1 76 76 PRO HB2 H 1 2.434 0.02 . 2 . . . . . . . 5844 1 942 . 1 1 76 76 PRO HB3 H 1 1.823 0.02 . 2 . . . . . . . 5844 1 943 . 1 1 76 76 PRO HG2 H 1 2.235 0.02 . 2 . . . . . . . 5844 1 944 . 1 1 76 76 PRO HG3 H 1 2.067 0.02 . 2 . . . . . . . 5844 1 945 . 1 1 76 76 PRO HD2 H 1 3.771 0.02 . 2 . . . . . . . 5844 1 946 . 1 1 76 76 PRO HD3 H 1 3.487 0.02 . 2 . . . . . . . 5844 1 947 . 1 1 76 76 PRO C C 13 180.268 0.1 . 1 . . . . . . . 5844 1 948 . 1 1 76 76 PRO CA C 13 66.204 0.1 . 1 . . . . . . . 5844 1 949 . 1 1 76 76 PRO CB C 13 31.224 0.1 . 1 . . . . . . . 5844 1 950 . 1 1 76 76 PRO CG C 13 28.727 0.1 . 1 . . . . . . . 5844 1 951 . 1 1 76 76 PRO CD C 13 50.483 0.1 . 1 . . . . . . . 5844 1 952 . 1 1 77 77 LYS H H 1 6.904 0.02 . 1 . . . . . . . 5844 1 953 . 1 1 77 77 LYS HA H 1 4.158 0.02 . 1 . . . . . . . 5844 1 954 . 1 1 77 77 LYS HB2 H 1 2.237 0.02 . 2 . . . . . . . 5844 1 955 . 1 1 77 77 LYS HB3 H 1 1.970 0.02 . 2 . . . . . . . 5844 1 956 . 1 1 77 77 LYS HG2 H 1 1.756 0.02 . 2 . . . . . . . 5844 1 957 . 1 1 77 77 LYS HG3 H 1 1.512 0.02 . 2 . . . . . . . 5844 1 958 . 1 1 77 77 LYS HD2 H 1 1.824 0.02 . 2 . . . . . . . 5844 1 959 . 1 1 77 77 LYS HD3 H 1 1.835 0.02 . 2 . . . . . . . 5844 1 960 . 1 1 77 77 LYS HE2 H 1 3.062 0.02 . 2 . . . . . . . 5844 1 961 . 1 1 77 77 LYS HE3 H 1 3.059 0.02 . 2 . . . . . . . 5844 1 962 . 1 1 77 77 LYS C C 13 178.997 0.1 . 1 . . . . . . . 5844 1 963 . 1 1 77 77 LYS CA C 13 58.950 0.1 . 1 . . . . . . . 5844 1 964 . 1 1 77 77 LYS CB C 13 33.671 0.1 . 1 . . . . . . . 5844 1 965 . 1 1 77 77 LYS CG C 13 25.967 0.1 . 1 . . . . . . . 5844 1 966 . 1 1 77 77 LYS CD C 13 29.728 0.1 . 1 . . . . . . . 5844 1 967 . 1 1 77 77 LYS CE C 13 42.395 0.1 . 1 . . . . . . . 5844 1 968 . 1 1 77 77 LYS N N 15 115.740 0.1 . 1 . . . . . . . 5844 1 969 . 1 1 78 78 VAL H H 1 8.054 0.02 . 1 . . . . . . . 5844 1 970 . 1 1 78 78 VAL HA H 1 3.664 0.02 . 1 . . . . . . . 5844 1 971 . 1 1 78 78 VAL HB H 1 2.570 0.02 . 1 . . . . . . . 5844 1 972 . 1 1 78 78 VAL HG11 H 1 1.060 0.02 . 1 . . . . . . . 5844 1 973 . 1 1 78 78 VAL HG12 H 1 1.060 0.02 . 1 . . . . . . . 5844 1 974 . 1 1 78 78 VAL HG13 H 1 1.060 0.02 . 1 . . . . . . . 5844 1 975 . 1 1 78 78 VAL HG21 H 1 1.174 0.02 . 1 . . . . . . . 5844 1 976 . 1 1 78 78 VAL HG22 H 1 1.174 0.02 . 1 . . . . . . . 5844 1 977 . 1 1 78 78 VAL HG23 H 1 1.174 0.02 . 1 . . . . . . . 5844 1 978 . 1 1 78 78 VAL C C 13 177.851 0.1 . 1 . . . . . . . 5844 1 979 . 1 1 78 78 VAL CA C 13 66.980 0.1 . 1 . . . . . . . 5844 1 980 . 1 1 78 78 VAL CB C 13 31.618 0.1 . 1 . . . . . . . 5844 1 981 . 1 1 78 78 VAL CG1 C 13 21.172 0.1 . 1 . . . . . . . 5844 1 982 . 1 1 78 78 VAL CG2 C 13 23.651 0.1 . 1 . . . . . . . 5844 1 983 . 1 1 78 78 VAL N N 15 121.351 0.1 . 1 . . . . . . . 5844 1 984 . 1 1 79 79 GLU H H 1 8.853 0.02 . 1 . . . . . . . 5844 1 985 . 1 1 79 79 GLU HA H 1 3.968 0.02 . 1 . . . . . . . 5844 1 986 . 1 1 79 79 GLU HB2 H 1 2.095 0.02 . 2 . . . . . . . 5844 1 987 . 1 1 79 79 GLU HB3 H 1 2.126 0.02 . 2 . . . . . . . 5844 1 988 . 1 1 79 79 GLU HG2 H 1 2.446 0.02 . 2 . . . . . . . 5844 1 989 . 1 1 79 79 GLU HG3 H 1 2.040 0.02 . 2 . . . . . . . 5844 1 990 . 1 1 79 79 GLU C C 13 179.769 0.1 . 1 . . . . . . . 5844 1 991 . 1 1 79 79 GLU CA C 13 60.369 0.1 . 1 . . . . . . . 5844 1 992 . 1 1 79 79 GLU CB C 13 29.786 0.1 . 1 . . . . . . . 5844 1 993 . 1 1 79 79 GLU CG C 13 36.953 0.1 . 1 . . . . . . . 5844 1 994 . 1 1 79 79 GLU N N 15 117.081 0.1 . 1 . . . . . . . 5844 1 995 . 1 1 80 80 ALA H H 1 7.603 0.02 . 1 . . . . . . . 5844 1 996 . 1 1 80 80 ALA HA H 1 4.192 0.02 . 1 . . . . . . . 5844 1 997 . 1 1 80 80 ALA HB1 H 1 1.537 0.02 . 1 . . . . . . . 5844 1 998 . 1 1 80 80 ALA HB2 H 1 1.537 0.02 . 1 . . . . . . . 5844 1 999 . 1 1 80 80 ALA HB3 H 1 1.537 0.02 . 1 . . . . . . . 5844 1 1000 . 1 1 80 80 ALA C C 13 179.560 0.1 . 1 . . . . . . . 5844 1 1001 . 1 1 80 80 ALA CA C 13 54.425 0.1 . 1 . . . . . . . 5844 1 1002 . 1 1 80 80 ALA CB C 13 18.257 0.1 . 1 . . . . . . . 5844 1 1003 . 1 1 80 80 ALA N N 15 119.149 0.1 . 1 . . . . . . . 5844 1 1004 . 1 1 81 81 VAL H H 1 7.413 0.02 . 1 . . . . . . . 5844 1 1005 . 1 1 81 81 VAL HA H 1 3.604 0.02 . 1 . . . . . . . 5844 1 1006 . 1 1 81 81 VAL HB H 1 2.179 0.02 . 1 . . . . . . . 5844 1 1007 . 1 1 81 81 VAL HG11 H 1 0.654 0.02 . 1 . . . . . . . 5844 1 1008 . 1 1 81 81 VAL HG12 H 1 0.654 0.02 . 1 . . . . . . . 5844 1 1009 . 1 1 81 81 VAL HG13 H 1 0.654 0.02 . 1 . . . . . . . 5844 1 1010 . 1 1 81 81 VAL HG21 H 1 0.862 0.02 . 1 . . . . . . . 5844 1 1011 . 1 1 81 81 VAL HG22 H 1 0.862 0.02 . 1 . . . . . . . 5844 1 1012 . 1 1 81 81 VAL HG23 H 1 0.862 0.02 . 1 . . . . . . . 5844 1 1013 . 1 1 81 81 VAL C C 13 177.465 0.1 . 1 . . . . . . . 5844 1 1014 . 1 1 81 81 VAL CA C 13 65.286 0.1 . 1 . . . . . . . 5844 1 1015 . 1 1 81 81 VAL CB C 13 31.278 0.1 . 1 . . . . . . . 5844 1 1016 . 1 1 81 81 VAL CG1 C 13 21.069 0.1 . 1 . . . . . . . 5844 1 1017 . 1 1 81 81 VAL CG2 C 13 21.805 0.1 . 1 . . . . . . . 5844 1 1018 . 1 1 81 81 VAL N N 15 117.374 0.1 . 1 . . . . . . . 5844 1 1019 . 1 1 82 82 PHE H H 1 7.266 0.02 . 1 . . . . . . . 5844 1 1020 . 1 1 82 82 PHE HA H 1 4.310 0.02 . 1 . . . . . . . 5844 1 1021 . 1 1 82 82 PHE HB2 H 1 3.450 0.02 . 2 . . . . . . . 5844 1 1022 . 1 1 82 82 PHE HB3 H 1 2.908 0.02 . 2 . . . . . . . 5844 1 1023 . 1 1 82 82 PHE HD1 H 1 7.214 0.02 . 1 . . . . . . . 5844 1 1024 . 1 1 82 82 PHE HD2 H 1 7.214 0.02 . 1 . . . . . . . 5844 1 1025 . 1 1 82 82 PHE HE1 H 1 6.767 0.02 . 1 . . . . . . . 5844 1 1026 . 1 1 82 82 PHE HE2 H 1 6.767 0.02 . 1 . . . . . . . 5844 1 1027 . 1 1 82 82 PHE HZ H 1 6.915 0.02 . 1 . . . . . . . 5844 1 1028 . 1 1 82 82 PHE C C 13 176.057 0.1 . 1 . . . . . . . 5844 1 1029 . 1 1 82 82 PHE CA C 13 59.395 0.1 . 1 . . . . . . . 5844 1 1030 . 1 1 82 82 PHE CB C 13 39.404 0.1 . 1 . . . . . . . 5844 1 1031 . 1 1 82 82 PHE CD1 C 13 131.909 0.1 . 1 . . . . . . . 5844 1 1032 . 1 1 82 82 PHE CD2 C 13 131.909 0.1 . 1 . . . . . . . 5844 1 1033 . 1 1 82 82 PHE CE1 C 13 130.240 0.1 . 1 . . . . . . . 5844 1 1034 . 1 1 82 82 PHE CE2 C 13 130.240 0.1 . 1 . . . . . . . 5844 1 1035 . 1 1 82 82 PHE CZ C 13 128.924 0.1 . 1 . . . . . . . 5844 1 1036 . 1 1 82 82 PHE N N 15 115.771 0.1 . 1 . . . . . . . 5844 1 1037 . 1 1 83 83 GLU H H 1 7.681 0.02 . 1 . . . . . . . 5844 1 1038 . 1 1 83 83 GLU HA H 1 4.321 0.02 . 1 . . . . . . . 5844 1 1039 . 1 1 83 83 GLU HB2 H 1 2.187 0.02 . 2 . . . . . . . 5844 1 1040 . 1 1 83 83 GLU HB3 H 1 2.050 0.02 . 2 . . . . . . . 5844 1 1041 . 1 1 83 83 GLU HG2 H 1 2.350 0.02 . 1 . . . . . . . 5844 1 1042 . 1 1 83 83 GLU HG3 H 1 2.350 0.02 . 1 . . . . . . . 5844 1 1043 . 1 1 83 83 GLU C C 13 176.796 0.1 . 1 . . . . . . . 5844 1 1044 . 1 1 83 83 GLU CA C 13 56.783 0.1 . 1 . . . . . . . 5844 1 1045 . 1 1 83 83 GLU CB C 13 30.241 0.1 . 1 . . . . . . . 5844 1 1046 . 1 1 83 83 GLU CG C 13 36.147 0.1 . 1 . . . . . . . 5844 1 1047 . 1 1 83 83 GLU N N 15 119.191 0.1 . 1 . . . . . . . 5844 1 1048 . 1 1 84 84 LEU H H 1 7.903 0.02 . 1 . . . . . . . 5844 1 1049 . 1 1 84 84 LEU HA H 1 4.237 0.02 . 1 . . . . . . . 5844 1 1050 . 1 1 84 84 LEU HB2 H 1 1.657 0.02 . 2 . . . . . . . 5844 1 1051 . 1 1 84 84 LEU HB3 H 1 1.450 0.02 . 2 . . . . . . . 5844 1 1052 . 1 1 84 84 LEU HG H 1 1.680 0.02 . 1 . . . . . . . 5844 1 1053 . 1 1 84 84 LEU HD11 H 1 0.904 0.02 . 1 . . . . . . . 5844 1 1054 . 1 1 84 84 LEU HD12 H 1 0.904 0.02 . 1 . . . . . . . 5844 1 1055 . 1 1 84 84 LEU HD13 H 1 0.904 0.02 . 1 . . . . . . . 5844 1 1056 . 1 1 84 84 LEU HD21 H 1 0.861 0.02 . 1 . . . . . . . 5844 1 1057 . 1 1 84 84 LEU HD22 H 1 0.861 0.02 . 1 . . . . . . . 5844 1 1058 . 1 1 84 84 LEU HD23 H 1 0.861 0.02 . 1 . . . . . . . 5844 1 1059 . 1 1 84 84 LEU C C 13 177.692 0.1 . 1 . . . . . . . 5844 1 1060 . 1 1 84 84 LEU CA C 13 55.723 0.1 . 1 . . . . . . . 5844 1 1061 . 1 1 84 84 LEU CB C 13 42.338 0.1 . 1 . . . . . . . 5844 1 1062 . 1 1 84 84 LEU CG C 13 26.948 0.1 . 1 . . . . . . . 5844 1 1063 . 1 1 84 84 LEU CD1 C 13 24.950 0.1 . 1 . . . . . . . 5844 1 1064 . 1 1 84 84 LEU CD2 C 13 23.501 0.1 . 1 . . . . . . . 5844 1 1065 . 1 1 84 84 LEU N N 15 121.583 0.1 . 1 . . . . . . . 5844 1 1066 . 1 1 85 85 GLU H H 1 8.252 0.02 . 1 . . . . . . . 5844 1 1067 . 1 1 85 85 GLU HA H 1 4.123 0.02 . 1 . . . . . . . 5844 1 1068 . 1 1 85 85 GLU HB2 H 1 1.934 0.02 . 1 . . . . . . . 5844 1 1069 . 1 1 85 85 GLU HB3 H 1 1.934 0.02 . 1 . . . . . . . 5844 1 1070 . 1 1 85 85 GLU HG2 H 1 2.175 0.02 . 1 . . . . . . . 5844 1 1071 . 1 1 85 85 GLU HG3 H 1 2.175 0.02 . 1 . . . . . . . 5844 1 1072 . 1 1 85 85 GLU C C 13 176.561 0.1 . 1 . . . . . . . 5844 1 1073 . 1 1 85 85 GLU CA C 13 56.980 0.1 . 1 . . . . . . . 5844 1 1074 . 1 1 85 85 GLU CB C 13 30.050 0.1 . 1 . . . . . . . 5844 1 1075 . 1 1 85 85 GLU CG C 13 36.093 0.1 . 1 . . . . . . . 5844 1 1076 . 1 1 85 85 GLU N N 15 120.473 0.1 . 1 . . . . . . . 5844 1 1077 . 1 1 86 86 HIS H H 1 8.230 0.02 . 1 . . . . . . . 5844 1 1078 . 1 1 86 86 HIS HA H 1 4.587 0.02 . 1 . . . . . . . 5844 1 1079 . 1 1 86 86 HIS HB2 H 1 3.122 0.02 . 2 . . . . . . . 5844 1 1080 . 1 1 86 86 HIS HB3 H 1 3.127 0.02 . 2 . . . . . . . 5844 1 1081 . 1 1 86 86 HIS C C 13 173.902 0.1 . 1 . . . . . . . 5844 1 1082 . 1 1 86 86 HIS CA C 13 56.036 0.1 . 1 . . . . . . . 5844 1 1083 . 1 1 86 86 HIS CB C 13 29.924 0.1 . 1 . . . . . . . 5844 1 1084 . 1 1 86 86 HIS N N 15 118.888 0.1 . 1 . . . . . . . 5844 1 1085 . 1 1 87 87 HIS H H 1 8.163 0.02 . 1 . . . . . . . 5844 1 1086 . 1 1 87 87 HIS HA H 1 4.412 0.02 . 1 . . . . . . . 5844 1 1087 . 1 1 87 87 HIS CA C 13 57.230 0.1 . 1 . . . . . . . 5844 1 1088 . 1 1 87 87 HIS CB C 13 27.970 0.1 . 1 . . . . . . . 5844 1 1089 . 1 1 87 87 HIS N N 15 125.354 0.1 . 1 . . . . . . . 5844 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_ZR18_JNH_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_ZR18_JNH_1 _Coupling_constant_list.Entry_ID 5844 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5844 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 ILE H . . . . 1 1 3 3 ILE HA . . . 7.161305 . . 1.5 . . . . . . . . . . . 5844 1 2 3JHNHA . 1 1 4 4 ILE H . . . . 1 1 4 4 ILE HA . . . 9.441862988 . . 1.5 . . . . . . . . . . . 5844 1 3 3JHNHA . 1 1 5 5 SER H . . . . 1 1 5 5 SER HA . . . 5.543632785 . . 1.5 . . . . . . . . . . . 5844 1 4 3JHNHA . 1 1 6 6 ILE H . . . . 1 1 6 6 ILE HA . . . 8.332497114 . . 1.5 . . . . . . . . . . . 5844 1 5 3JHNHA . 1 1 7 7 SER H . . . . 1 1 7 7 SER HA . . . 8.700376249 . . 1.5 . . . . . . . . . . . 5844 1 6 3JHNHA . 1 1 9 9 THR H . . . . 1 1 9 9 THR HA . . . 8.886650437 . . 1.5 . . . . . . . . . . . 5844 1 7 3JHNHA . 1 1 11 11 ASN H . . . . 1 1 11 11 ASN HA . . . 8.859041395 . . 1.5 . . . . . . . . . . . 5844 1 8 3JHNHA . 1 1 13 13 ASN H . . . . 1 1 13 13 ASN HA . . . 7.715157136 . . 1.5 . . . . . . . . . . . 5844 1 9 3JHNHA . 1 1 14 14 THR H . . . . 1 1 14 14 THR HA . . . 8.569546719 . . 1.5 . . . . . . . . . . . 5844 1 10 3JHNHA . 1 1 15 15 MET H . . . . 1 1 15 15 MET HA . . . 9.492699302 . . 1.5 . . . . . . . . . . . 5844 1 11 3JHNHA . 1 1 16 16 LYS H . . . . 1 1 16 16 LYS HA . . . 8.465546532 . . 1.5 . . . . . . . . . . . 5844 1 12 3JHNHA . 1 1 17 17 ILE H . . . . 1 1 17 17 ILE HA . . . 8.762523283 . . 1.5 . . . . . . . . . . . 5844 1 13 3JHNHA . 1 1 18 18 THR H . . . . 1 1 18 18 THR HA . . . 8.038368926 . . 1.5 . . . . . . . . . . . 5844 1 14 3JHNHA . 1 1 19 19 LEU H . . . . 1 1 19 19 LEU HA . . . 8.905885455 . . 1.5 . . . . . . . . . . . 5844 1 15 3JHNHA . 1 1 20 20 SER H . . . . 1 1 20 20 SER HA . . . 4.470084507 . . 1.5 . . . . . . . . . . . 5844 1 16 3JHNHA . 1 1 21 21 GLU H . . . . 1 1 21 21 GLU HA . . . 8.226776808 . . 1.5 . . . . . . . . . . . 5844 1 17 3JHNHA . 1 1 22 22 SER H . . . . 1 1 22 22 SER HA . . . 8.250998359 . . 1.5 . . . . . . . . . . . 5844 1 18 3JHNHA . 1 1 23 23 ARG H . . . . 1 1 23 23 ARG HA . . . 5.677460333 . . 1.5 . . . . . . . . . . . 5844 1 19 3JHNHA . 1 1 24 24 GLU H . . . . 1 1 24 24 GLU HA . . . 6.108120731 . . 1.5 . . . . . . . . . . . 5844 1 20 3JHNHA . 1 1 26 26 MET H . . . . 1 1 26 26 MET HA . . . 8.515035135 . . 1.5 . . . . . . . . . . . 5844 1 21 3JHNHA . 1 1 27 27 THR H . . . . 1 1 27 27 THR HA . . . 6.128236277 . . 1.5 . . . . . . . . . . . 5844 1 22 3JHNHA . 1 1 28 28 SER H . . . . 1 1 28 28 SER HA . . . 7.107440415 . . 1.5 . . . . . . . . . . . 5844 1 23 3JHNHA . 1 1 30 30 THR H . . . . 1 1 30 30 THR HA . . . 9.352278328 . . 1.5 . . . . . . . . . . . 5844 1 24 3JHNHA . 1 1 31 31 TYR H . . . . 1 1 31 31 TYR HA . . . 9.245790152 . . 1.5 . . . . . . . . . . . 5844 1 25 3JHNHA . 1 1 32 32 THR H . . . . 1 1 32 32 THR HA . . . 10.40293293 . . 1.5 . . . . . . . . . . . 5844 1 26 3JHNHA . 1 1 33 33 LYS H . . . . 1 1 33 33 LYS HA . . . 7.297824647 . . 1.5 . . . . . . . . . . . 5844 1 27 3JHNHA . 1 1 34 34 VAL H . . . . 1 1 34 34 VAL HA . . . 4.782008627 . . 1.5 . . . . . . . . . . . 5844 1 28 3JHNHA . 1 1 35 35 ASP H . . . . 1 1 35 35 ASP HA . . . 6.938272585 . . 1.5 . . . . . . . . . . . 5844 1 29 3JHNHA . 1 1 40 40 ALA H . . . . 1 1 40 40 ALA HA . . . 2.085276627 . . 1.5 . . . . . . . . . . . 5844 1 30 3JHNHA . 1 1 41 41 PHE H . . . . 1 1 41 41 PHE HA . . . 2.749423709 . . 1.5 . . . . . . . . . . . 5844 1 31 3JHNHA . 1 1 43 43 ASN H . . . . 1 1 43 43 ASN HA . . . 4.385856379 . . 1.5 . . . . . . . . . . . 5844 1 32 3JHNHA . 1 1 44 44 ASP H . . . . 1 1 44 44 ASP HA . . . 3.167012744 . . 1.5 . . . . . . . . . . . 5844 1 33 3JHNHA . 1 1 47 47 LYS H . . . . 1 1 47 47 LYS HA . . . 7.218113671 . . 1.5 . . . . . . . . . . . 5844 1 34 3JHNHA . 1 1 48 48 VAL H . . . . 1 1 48 48 VAL HA . . . 6.41963834 . . 2.5 . . . . . . . . . . . 5844 1 35 3JHNHA . 1 1 49 49 GLU H . . . . 1 1 49 49 GLU HA . . . 3.282963306 . . 2.5 . . . . . . . . . . . 5844 1 36 3JHNHA . 1 1 51 51 VAL H . . . . 1 1 51 51 VAL HA . . . 7.15642709 . . 2.5 . . . . . . . . . . . 5844 1 37 3JHNHA . 1 1 52 52 LYS H . . . . 1 1 52 52 LYS HA . . . 9.482170237 . . 2.5 . . . . . . . . . . . 5844 1 38 3JHNHA . 1 1 53 53 SER H . . . . 1 1 53 53 SER HA . . . 5.932964586 . . 1.5 . . . . . . . . . . . 5844 1 39 3JHNHA . 1 1 54 54 ILE H . . . . 1 1 54 54 ILE HA . . . 9.02177036 . . 1.5 . . . . . . . . . . . 5844 1 40 3JHNHA . 1 1 55 55 PHE H . . . . 1 1 55 55 PHE HA . . . 9.19290177 . . 1.5 . . . . . . . . . . . 5844 1 41 3JHNHA . 1 1 56 56 HIS H . . . . 1 1 56 56 HIS HA . . . 8.848052573 . . 1.5 . . . . . . . . . . . 5844 1 42 3JHNHA . 1 1 57 57 VAL H . . . . 1 1 57 57 VAL HA . . . 6.682479509 . . 1.5 . . . . . . . . . . . 5844 1 43 3JHNHA . 1 1 58 58 MET H . . . . 1 1 58 58 MET HA . . . 6.137393668 . . 1.5 . . . . . . . . . . . 5844 1 44 3JHNHA . 1 1 59 59 ASP H . . . . 1 1 59 59 ASP HA . . . 8.942601396 . . 1.5 . . . . . . . . . . . 5844 1 45 3JHNHA . 1 1 61 61 ILE H . . . . 1 1 61 61 ILE HA . . . 9.074134652 . . 1.5 . . . . . . . . . . . 5844 1 46 3JHNHA . 1 1 62 62 SER H . . . . 1 1 62 62 SER HA . . . 9.253679216 . . 1.5 . . . . . . . . . . . 5844 1 47 3JHNHA . 1 1 63 63 VAL H . . . . 1 1 63 63 VAL HA . . . 8.795792761 . . 1.5 . . . . . . . . . . . 5844 1 48 3JHNHA . 1 1 69 69 ALA H . . . . 1 1 69 69 ALA HA . . . 8.127345558 . . 1.5 . . . . . . . . . . . 5844 1 49 3JHNHA . 1 1 70 70 ASN H . . . . 1 1 70 70 ASN HA . . . 9.074244947 . . 1.5 . . . . . . . . . . . 5844 1 50 3JHNHA . 1 1 72 72 GLU H . . . . 1 1 72 72 GLU HA . . . 3.686959119 . . 1.5 . . . . . . . . . . . 5844 1 51 3JHNHA . 1 1 73 73 THR H . . . . 1 1 73 73 THR HA . . . 7.000978 . . 2.5 . . . . . . . . . . . 5844 1 52 3JHNHA . 1 1 77 77 LYS H . . . . 1 1 77 77 LYS HA . . . 6.917335741 . . 2.5 . . . . . . . . . . . 5844 1 53 3JHNHA . 1 1 79 79 GLU H . . . . 1 1 79 79 GLU HA . . . 3.297776798 . . 1.5 . . . . . . . . . . . 5844 1 54 3JHNHA . 1 1 80 80 ALA H . . . . 1 1 80 80 ALA HA . . . 3.51270444 . . 1.5 . . . . . . . . . . . 5844 1 55 3JHNHA . 1 1 81 81 VAL H . . . . 1 1 81 81 VAL HA . . . 4.440342804 . . 1.5 . . . . . . . . . . . 5844 1 56 3JHNHA . 1 1 82 82 PHE H . . . . 1 1 82 82 PHE HA . . . 7.56036679 . . 1.5 . . . . . . . . . . . 5844 1 57 3JHNHA . 1 1 83 83 GLU H . . . . 1 1 83 83 GLU HA . . . 6.82066062 . . 1.5 . . . . . . . . . . . 5844 1 58 3JHNHA . 1 1 84 84 LEU H . . . . 1 1 84 84 LEU HA . . . 6.173641033 . . 1.5 . . . . . . . . . . . 5844 1 59 3JHNHA . 1 1 85 85 GLU H . . . . 1 1 85 85 GLU HA . . . 5.902362366 . . 1.5 . . . . . . . . . . . 5844 1 60 3JHNHA . 1 1 87 87 HIS H . . . . 1 1 87 87 HIS HA . . . 7.714874565 . . 1.5 . . . . . . . . . . . 5844 1 stop_ save_