######################### # Spectral peak lists # ######################### save_15N _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 15N _Spectral_peak_list.Entry_ID 15604 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D 1H-15N,13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 N15 #INAME 3 H1 1 9.030 117.547 5.065 0 U 6.974e+03 0.00e+00 - 0 107 108 1367 0 # 8 VAL H 2 9.030 117.547 5.356 0 U 8.291e+02 0.00e+00 - 0 107 108 1364 0 # 8 VAL H 3 9.030 117.547 1.882 0 U 7.356e+02 0.00e+00 - 0 107 108 1395 0 # 8 VAL H 4 9.030 117.547 3.995 0 U 5.495e+02 0.00e+00 - 0 107 108 1396 0 # 8 VAL H 5 7.820 120.614 2.495 0 U 3.339e+03 0.00e+00 - 0 75 76 1417 0 # 51 GLU H 6 7.820 120.614 4.396 0 U 1.094e+03 0.00e+00 - 0 75 76 1369 0 # 51 GLU H 7 7.820 120.614 2.369 0 U 3.471e+03 0.00e+00 - 0 75 76 1571 0 # 51 GLU H 8 7.820 120.614 4.269 0 U 8.070e+02 0.00e+00 - 0 75 76 1352 0 # 51 GLU H 9 8.386 125.181 5.308 0 U 7.090e+03 0.00e+00 - 0 27 28 1335 0 # 33 ALA H 10 9.253 119.790 3.450 0 U 2.125e+03 0.00e+00 - 0 83 84 1413 0 # 48 ARG H 11 8.732 112.575 2.916 0 U 2.063e+03 0.00e+00 - 0 1658 1659 1401 0 # 12 ASN HD21 12 8.238 125.747 4.103 0 U 5.898e+03 0.00e+00 - 0 23 24 1334 0 # 59 LEU H 13 7.284 115.150 8.391 0 U 2.387e+03 0.00e+00 - 0 113 114 27 0 # 26 ARG H 14 8.324 121.128 1.478 0 U 7.185e+02 0.00e+00 - 0 61 62 1595 0 # 58 ILE H 15 7.284 115.150 2.183 0 U 8.952e+02 0.00e+00 - 0 113 114 1418 0 # 26 ARG H 16 7.284 115.150 9.656 0 U 4.682e+03 0.00e+00 - 0 113 114 9 0 # 26 ARG H 17 8.856 123.359 1.495 0 U 8.909e+02 0.00e+00 - 0 0 0 0 0 # 27 VAL H 18 8.306 124.982 1.718 0 U 2.772e+03 0.00e+00 - 0 31 32 1609 0 # 56 LYS H 19 8.324 121.128 1.812 0 U 2.905e+03 0.00e+00 - 0 61 62 1384 0 # 58 ILE H 20 8.856 123.359 1.743 0 U 1.952e+03 0.00e+00 - 0 41 42 1431 0 # 27 VAL H 21 9.233 125.003 3.754 0 U 8.100e+02 0.00e+00 - 0 29 30 1428 0 # 29 ASP H 22 7.782 122.579 3.564 0 U 5.971e+02 0.00e+00 - 0 43 44 1378 0 # 6 ALA H 23 8.386 125.181 4.824 0 U 1.093e+03 0.00e+00 - 0 0 0 0 0 # 33 ALA H 24 8.850 120.972 5.149 0 U 6.195e+03 0.00e+00 - 0 69 70 1351 0 # 37 GLU H 25 8.781 119.413 0.704 0 U 8.673e+02 0.00e+00 - 0 89 90 1514 0 # 28 SER H 26 8.781 119.413 4.556 0 U 1.833e+03 0.00e+00 - 0 89 90 1336 0 # 28 SER H 27 8.306 124.982 1.468 0 U 9.634e+02 0.00e+00 - 0 31 32 1611 0 # 56 LYS H 28 8.781 119.413 3.747 0 U 1.696e+03 0.00e+00 - 0 89 90 1428 0 # 28 SER H 29 9.233 125.003 4.327 0 U 4.108e+03 0.00e+00 - 0 29 30 1325 0 # 29 ASP H 30 8.781 119.413 8.088 0 U 8.452e+02 0.00e+00 - 0 89 90 63 0 # 28 SER H 31 8.324 121.128 1.170 0 U 8.452e+02 0.00e+00 - 0 61 62 1596 0 # 58 ILE H 32 8.834 104.177 0.876 0 U -8.189e+02 0.00e+00 - 0 1 2 1568 0 # 30 GLY H 33 7.980 119.401 5.035 0 U 1.827e+03 0.00e+00 - 0 91 92 1333 0 # 23 LEU H 34 8.834 104.177 4.759 0 U -1.679e+03 0.00e+00 - 0 0 0 0 0 # 30 GLY H 35 8.732 112.575 7.106 0 U 1.197e+04 0.00e+00 - 0 1658 1659 1660 0 # 12 ASN HD21 36 8.447 118.146 1.881 0 U 2.624e+03 0.00e+00 - 0 103 104 1449 0 # 21 GLU H 37 7.782 122.579 4.234 0 U 1.810e+03 0.00e+00 - 0 43 44 1363 0 # 6 ALA H 38 8.834 104.177 9.243 0 U -8.109e+02 0.00e+00 - 0 1 2 29 0 # 30 GLY H 39 8.306 124.982 4.212 0 U 6.042e+03 0.00e+00 - 0 31 32 1337 0 # 56 LYS H 40 8.324 121.128 4.095 0 U 1.491e+03 0.00e+00 - 0 61 62 1334 0 # 58 ILE H 41 8.088 120.994 0.861 0 U 9.890e+02 0.00e+00 - 0 63 64 1568 0 # 31 LYS H 42 8.383 120.157 4.949 0 U 4.511e+03 0.00e+00 - 0 81 82 1355 0 # 43 LYS H 43 7.544 117.348 4.612 0 U 2.128e+03 0.00e+00 - 0 109 110 1345 0 # 14 ASP H 44 7.948 123.758 0.932 0 U 5.530e+02 0.00e+00 - 0 37 38 1473 0 # 10 VAL H 45 7.932 121.388 3.245 0 U 7.206e+02 0.00e+00 - 0 1654 1655 1653 0 # 42 ASP H 46 8.271 127.381 4.347 0 U 7.783e+03 0.00e+00 - 0 13 14 1330 0 # 44 LEU H 47 9.275 120.936 1.071 0 U 3.415e+03 0.00e+00 - 0 67 68 1385 0 # 32 ALA H 48 7.980 119.401 3.404 0 U 3.761e+03 0.00e+00 - 0 91 92 1380 0 # 23 LEU H 49 7.948 123.758 4.314 0 U 6.954e+02 0.00e+00 - 0 37 38 1362 0 # 10 VAL H 50 9.253 119.790 4.671 0 U 9.179e+02 0.00e+00 - 0 83 84 1346 0 # 48 ARG H 51 9.275 120.936 8.909 0 U 1.364e+03 0.00e+00 - 0 67 68 39 0 # 32 ALA H 52 7.782 122.579 1.031 0 U 6.693e+03 0.00e+00 - 0 43 44 1394 0 # 6 ALA H 53 7.980 119.401 4.602 0 U 2.901e+03 0.00e+00 - 0 91 92 1377 0 # 23 LEU H 54 7.948 123.758 0.424 0 U 3.090e+03 0.00e+00 - 0 37 38 1475 0 # 10 VAL H 55 7.932 121.388 4.734 0 U 4.437e+03 0.00e+00 - 0 1654 1655 1646 0 # 42 ASP H 56 8.178 122.218 4.123 0 U 8.090e+03 0.00e+00 - 0 49 50 1344 0 # 46 THR H 57 9.150 125.985 5.035 0 U 7.227e+03 0.00e+00 - 0 21 22 1333 0 # 24 VAL H 58 6.705 119.138 2.916 0 U 3.892e+03 0.00e+00 - 0 95 96 1401 0 # 12 ASN H 59 8.178 122.218 5.211 0 U 1.861e+03 0.00e+00 - 0 49 50 1341 0 # 46 THR H 60 8.781 119.413 4.813 0 U 9.408e+03 0.00e+00 - 0 89 90 1359 0 # 28 SER H 61 7.932 121.388 4.940 0 U 1.202e+03 0.00e+00 - 0 1654 1655 1355 0 # 42 ASP H 62 7.390 111.776 6.642 0 U 1.868e+04 0.00e+00 - 0 1661 1662 1663 0 # 38 ASN HD21 63 9.253 119.790 2.398 0 U 1.557e+03 0.00e+00 - 0 83 84 1442 0 # 48 ARG H 64 7.544 117.348 2.796 0 U 1.696e+03 0.00e+00 - 0 109 110 1404 0 # 14 ASP H 65 8.447 118.146 2.660 0 U 1.561e+03 0.00e+00 - 0 103 104 1445 0 # 21 GLU H 66 9.010 119.053 4.314 0 U 5.472e+03 0.00e+00 - 0 97 98 1362 0 # 11 THR H 67 7.948 123.758 5.469 0 U 5.440e+03 0.00e+00 - 0 37 38 1340 0 # 10 VAL H 68 8.271 127.381 5.090 0 U 7.577e+02 0.00e+00 - 0 13 14 1326 0 # 44 LEU H 69 7.956 124.955 0.696 0 U 6.982e+03 0.00e+00 - 0 33 34 1480 0 # 13 VAL H 70 9.380 127.357 5.219 0 U 9.520e+02 0.00e+00 - 0 17 18 1341 0 # 34 VAL H 71 7.956 124.955 2.916 0 U 5.402e+02 0.00e+00 - 0 33 34 1401 0 # 13 VAL H 72 8.654 127.433 -0.087 0 U 2.353e+03 0.00e+00 - 0 11 12 1527 0 # 35 LEU H 73 7.932 121.388 2.559 0 U 1.006e+03 0.00e+00 - 0 1654 1655 1538 0 # 42 ASP H 74 6.737 122.170 1.671 0 U 6.462e+02 0.00e+00 - 0 51 52 1626 0 # 3 PHE H 75 7.544 117.348 1.637 0 U 4.876e+02 0.00e+00 - 0 109 110 1397 0 # 14 ASP H 76 8.447 118.146 4.378 0 U 6.331e+03 0.00e+00 - 0 103 104 1365 0 # 21 GLU H 77 7.956 124.955 1.637 0 U 2.321e+03 0.00e+00 - 0 33 34 1397 0 # 13 VAL H 78 7.948 123.758 1.513 0 U 5.217e+02 0.00e+00 - 0 37 38 1430 0 # 10 VAL H 79 7.956 124.955 2.231 0 U 1.634e+03 0.00e+00 - 0 33 34 1368 0 # 13 VAL H 80 8.654 127.433 1.843 0 U 3.347e+03 0.00e+00 - 0 11 12 1400 0 # 35 LEU H 81 8.228 121.370 4.330 0 U 4.998e+03 0.00e+00 - 0 59 60 1347 0 # 60 GLU H 82 7.948 123.758 2.465 0 U 2.724e+03 0.00e+00 - 0 37 38 1393 0 # 10 VAL H 83 6.737 122.170 3.812 0 U 7.965e+03 0.00e+00 - 0 51 52 1623 0 # 3 PHE H 84 7.544 117.348 2.245 0 U 7.628e+02 0.00e+00 - 0 109 110 1368 0 # 14 ASP H 85 8.447 118.146 3.388 0 U 6.452e+02 0.00e+00 - 0 103 104 1415 0 # 21 GLU H 86 8.228 121.370 1.847 0 U 3.435e+03 0.00e+00 - 0 59 60 1443 0 # 60 GLU H 87 9.276 128.444 0.749 0 U 1.627e+03 0.00e+00 - 0 0 0 0 0 # 36 PHE H 88 8.530 117.786 2.130 0 U 7.165e+02 0.00e+00 - 0 105 106 1580 0 # 53 GLU H 89 8.271 127.381 1.659 0 U 3.070e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU H 90 9.276 128.444 0.640 0 U 6.904e+02 0.00e+00 - 0 7 8 1551 0 # 36 PHE H 91 8.621 121.824 4.007 0 U 1.196e+03 0.00e+00 - 0 1656 1657 1617 0 # 40 ASN H 92 9.053 128.928 4.123 0 U 1.189e+03 0.00e+00 - 0 5 6 1344 0 # 45 VAL H 93 8.530 117.786 0.887 0 U 1.124e+03 0.00e+00 - 0 105 106 1446 0 # 53 GLU H 94 6.737 122.170 5.032 0 U 1.354e+03 0.00e+00 - 0 51 52 1619 0 # 3 PHE H 95 7.544 117.348 2.459 0 U 3.869e+03 0.00e+00 - 0 109 110 1433 0 # 14 ASP H 96 8.447 118.146 2.285 0 U 1.302e+03 0.00e+00 - 0 103 104 1492 0 # 21 GLU H 97 9.010 119.053 4.525 0 U 1.272e+03 0.00e+00 - 0 97 98 1361 0 # 11 THR H 98 8.228 121.370 4.178 0 U 1.376e+03 0.00e+00 - 0 59 60 1358 0 # 60 GLU H 99 9.053 128.928 5.090 0 U 6.315e+03 0.00e+00 - 0 5 6 1326 0 # 45 VAL H 100 8.530 117.786 5.287 0 U 5.930e+03 0.00e+00 - 0 105 106 1366 0 # 53 GLU H 101 8.837 108.959 1.859 0 U 1.332e+03 0.00e+00 - 0 139 140 1449 0 # 22 GLY H 102 6.737 122.170 0.795 0 U 6.261e+02 0.00e+00 - 0 0 0 0 0 # 3 PHE H 103 8.850 120.972 2.023 0 U 2.327e+03 0.00e+00 - 0 69 70 1437 0 # 37 GLU H 104 9.018 113.008 0.548 0 U 1.125e+03 0.00e+00 - 0 115 116 1504 0 # 5 GLY H 105 8.850 120.972 7.170 0 U 9.847e+02 0.00e+00 - 0 69 70 1694 0 # 37 GLU H 106 8.837 108.959 3.404 0 U 1.242e+03 0.00e+00 - 0 139 140 1380 0 # 22 GLY H 107 9.018 113.008 0.789 0 U 8.070e+02 0.00e+00 - 0 0 0 0 0 # 5 GLY H 108 7.553 120.582 2.703 0 U 5.014e+03 0.00e+00 - 0 77 78 1444 0 # 18 TYR H 109 8.447 118.146 5.803 0 U 1.619e+03 0.00e+00 - 0 103 104 1373 0 # 21 GLU H 110 9.010 119.053 1.049 0 U 1.690e+03 0.00e+00 - 0 97 98 1477 0 # 11 THR H 111 8.654 127.433 1.078 0 U 1.551e+03 0.00e+00 - 0 11 12 1424 0 # 35 LEU H 112 9.053 128.928 1.695 0 U 2.026e+03 0.00e+00 - 0 5 6 1388 0 # 45 VAL H 113 8.530 117.786 4.623 0 U 1.627e+03 0.00e+00 - 0 105 106 1332 0 # 53 GLU H 114 8.837 108.959 4.602 0 U 1.012e+03 0.00e+00 - 0 139 140 1377 0 # 22 GLY H 115 9.018 113.008 4.401 0 U 7.427e+02 0.00e+00 - 0 0 0 0 0 # 5 GLY H 116 8.751 120.983 2.246 0 U 4.535e+02 0.00e+00 - 0 65 66 1535 0 # 38 ASN H 117 9.018 113.008 7.100 0 U 4.983e+02 0.00e+00 - 0 0 0 0 0 # 5 GLY H 118 9.053 128.928 0.646 0 U 2.321e+03 0.00e+00 - 0 0 0 0 0 # 45 VAL H 119 9.018 113.008 7.787 0 U 2.003e+03 0.00e+00 - 0 115 116 43 0 # 5 GLY H 120 8.751 120.983 4.836 0 U 6.299e+03 0.00e+00 - 0 0 0 0 0 # 38 ASN H 121 7.782 122.579 0.543 0 U 8.381e+02 0.00e+00 - 0 43 44 1504 0 # 6 ALA H 122 8.751 120.983 7.505 0 U 9.478e+02 0.00e+00 - 0 65 66 1707 0 # 38 ASN H 123 8.837 108.959 5.803 0 U 5.761e+03 0.00e+00 - 0 139 140 1373 0 # 22 GLY H 124 7.782 122.579 0.775 0 U 1.246e+03 0.00e+00 - 0 0 0 0 0 # 6 ALA H 125 7.390 111.776 2.742 0 U 1.125e+03 0.00e+00 - 0 0 0 0 0 # 38 ASN HD21 126 6.586 112.986 7.092 0 U 2.169e+04 0.00e+00 - 0 1667 1668 1669 0 # 25 GLN HE21 127 9.053 128.928 1.281 0 U 1.288e+03 0.00e+00 - 0 5 6 1547 0 # 45 VAL H 128 9.018 113.008 4.515 0 U 1.807e+03 0.00e+00 - 0 115 116 1375 0 # 5 GLY H 129 7.782 122.579 3.852 0 U 1.148e+03 0.00e+00 - 0 43 44 1371 0 # 6 ALA H 130 7.553 120.582 3.829 0 U 4.364e+03 0.00e+00 - 0 77 78 1414 0 # 18 TYR H 131 7.971 120.597 3.245 0 U 1.535e+03 0.00e+00 - 0 71 72 1653 0 # 41 TRP H 132 7.782 122.579 4.546 0 U 7.276e+02 0.00e+00 - 0 43 44 1375 0 # 6 ALA H 133 6.642 111.776 7.821 0 U 8.130e+02 0.00e+00 - 0 0 0 0 0 # 38 ASN HD22 134 8.450 119.627 4.178 0 U 1.471e+03 0.00e+00 - 0 87 88 1358 0 # 61 HIS H 135 7.782 122.579 9.016 0 U 3.074e+03 0.00e+00 - 0 43 44 115 0 # 6 ALA H 136 8.621 121.824 2.630 0 U 4.324e+02 0.00e+00 - 0 1656 1657 1650 0 # 40 ASN H 137 9.030 117.547 0.548 0 U 4.949e+03 0.00e+00 - 0 0 0 0 0 # 8 VAL H 138 7.106 112.575 2.916 0 U 1.184e+03 0.00e+00 - 0 1660 1659 1401 0 # 12 ASN HD22 139 10.159 129.361 7.463 0 U 1.414e+03 0.00e+00 - 0 1680 1681 1682 0 # 41 TRP HE1 140 9.030 117.547 1.131 0 U 2.174e+03 0.00e+00 - 0 107 108 1460 0 # 8 VAL H 141 8.621 121.824 7.987 0 U 6.281e+02 0.00e+00 - 0 1656 1657 71 0 # 40 ASN H 142 8.921 118.296 0.564 0 U 1.457e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG H 143 7.106 112.575 8.732 0 U 1.584e+04 0.00e+00 - 0 1660 1659 1658 0 # 12 ASN HD22 144 8.921 118.296 0.666 0 U 1.027e+03 0.00e+00 - 0 101 102 1584 0 # 9 ARG H 145 9.150 125.985 2.196 0 U 3.319e+03 0.00e+00 - 0 21 22 1381 0 # 24 VAL H 146 8.921 118.296 1.335 0 U 8.713e+02 0.00e+00 - 0 0 0 0 0 # 9 ARG H 147 8.069 121.403 2.134 0 U 7.969e+02 0.00e+00 - 0 57 58 1405 0 # 49 LEU H 148 9.648 128.129 3.823 0 U 6.291e+03 0.00e+00 - 0 9 10 1328 0 # 25 GLN H 149 8.921 118.296 1.559 0 U 1.986e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG H 150 8.383 120.157 0.748 0 U 1.483e+03 0.00e+00 - 0 81 82 1532 0 # 43 LYS H 151 8.921 118.296 2.119 0 U 9.108e+02 0.00e+00 - 0 101 102 1580 0 # 9 ARG H 152 8.383 120.157 1.557 0 U 1.189e+03 0.00e+00 - 0 81 82 1425 0 # 43 LYS H 153 7.668 121.775 2.579 0 U 3.254e+03 0.00e+00 - 0 55 56 1429 0 # 15 ASP H 154 8.921 118.296 8.538 0 U 2.125e+03 0.00e+00 - 0 101 102 105 0 # 9 ARG H 155 8.383 120.157 1.639 0 U 1.002e+03 0.00e+00 - 0 81 82 1539 0 # 43 LYS H 156 7.948 123.758 1.328 0 U 9.805e+02 0.00e+00 - 0 0 0 0 0 # 10 VAL H 157 8.856 123.359 0.693 0 U 1.844e+03 0.00e+00 - 0 41 42 1514 0 # 27 VAL H 158 10.159 129.361 7.312 0 U 3.534e+03 0.00e+00 - 0 1680 1681 1678 0 # 41 TRP HE1 159 8.228 121.370 8.876 0 U 7.969e+02 0.00e+00 - 0 0 0 0 0 # 60 GLU H 160 9.010 119.053 0.294 0 U 6.291e+02 0.00e+00 - 0 97 98 1577 0 # 11 THR H 161 8.383 120.157 9.272 0 U 1.209e+03 0.00e+00 - 0 81 82 7 0 # 43 LYS H 162 8.228 121.370 1.509 0 U 7.748e+02 0.00e+00 - 0 0 0 0 0 # 60 GLU H 163 8.228 121.370 0.859 0 U 6.683e+02 0.00e+00 - 0 0 0 0 0 # 60 GLU H 164 6.890 112.187 7.448 0 U 2.722e+04 0.00e+00 - 0 1666 1665 1664 0 # 40 ASN HD22 165 8.856 123.359 4.517 0 U 7.954e+03 0.00e+00 - 0 41 42 1342 0 # 27 VAL H 166 8.238 125.747 3.800 0 U 9.137e+02 0.00e+00 - 0 0 0 0 0 # 59 LEU H 167 7.668 121.775 2.732 0 U 3.339e+03 0.00e+00 - 0 55 56 1481 0 # 15 ASP H 168 9.010 119.053 5.294 0 U 1.073e+03 0.00e+00 - 0 97 98 1366 0 # 11 THR H 169 8.271 127.381 1.273 0 U 2.487e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU H 170 8.837 108.959 9.019 0 U 2.595e+03 0.00e+00 - 0 139 140 107 0 # 22 GLY H 171 9.648 128.129 2.204 0 U 2.421e+03 0.00e+00 - 0 0 0 0 0 # 25 GLN H 172 9.010 119.053 6.714 0 U 2.764e+03 0.00e+00 - 0 97 98 95 0 # 11 THR H 173 8.856 123.359 4.813 0 U 1.423e+03 0.00e+00 - 0 41 42 1359 0 # 27 VAL H 174 9.648 128.129 4.417 0 U 1.123e+03 0.00e+00 - 0 9 10 1370 0 # 25 GLN H 175 8.924 122.532 8.444 0 U 1.067e+03 0.00e+00 - 0 47 48 93 0 # 20 PHE H 176 7.355 83.825 3.061 0 U -1.267e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HE 177 9.053 128.928 4.808 0 U 5.708e+02 0.00e+00 - 0 5 6 1327 0 # 45 VAL H 178 7.971 120.597 3.477 0 U 1.724e+03 0.00e+00 - 0 71 72 1652 0 # 41 TRP H 179 8.324 121.128 2.299 0 U 6.763e+02 0.00e+00 - 0 61 62 1436 0 # 58 ILE H 180 6.705 119.138 0.931 0 U 3.636e+03 0.00e+00 - 0 95 96 1473 0 # 12 ASN H 181 9.053 128.928 6.483 0 U 4.826e+02 0.00e+00 - 0 5 6 1677 0 # 45 VAL H 182 7.668 121.775 3.834 0 U 1.188e+03 0.00e+00 - 0 55 56 1414 0 # 15 ASP H 183 8.306 124.982 6.718 0 U 5.807e+02 0.00e+00 - 0 0 0 0 0 # 56 LYS H 184 6.705 119.138 4.345 0 U 9.194e+02 0.00e+00 - 0 95 96 1362 0 # 12 ASN H 185 9.053 128.928 7.402 0 U 7.587e+02 0.00e+00 - 0 5 6 1709 0 # 45 VAL H 186 6.586 112.986 9.612 0 U 4.976e+02 0.00e+00 - 0 1667 1668 9 0 # 25 GLN HE21 187 7.858 108.609 4.269 0 U 1.767e+03 0.00e+00 - 0 141 142 1352 0 # 50 SER H 188 6.705 119.138 4.777 0 U 1.402e+03 0.00e+00 - 0 95 96 1338 0 # 12 ASN H 189 8.856 123.359 1.926 0 U 2.438e+03 0.00e+00 - 0 41 42 1391 0 # 27 VAL H 190 8.528 118.546 5.065 0 U 1.017e+03 0.00e+00 - 0 99 100 1367 0 # 7 THR H 191 8.383 120.157 4.347 0 U 1.861e+03 0.00e+00 - 0 81 82 1330 0 # 43 LYS H 192 6.705 119.138 4.529 0 U 9.876e+02 0.00e+00 - 0 0 0 0 0 # 12 ASN H 193 7.553 120.582 9.797 0 U 2.031e+03 0.00e+00 - 0 77 78 85 0 # 18 TYR H 194 7.284 115.150 4.509 0 U 2.145e+03 0.00e+00 - 0 113 114 1342 0 # 26 ARG H 195 8.856 123.359 7.271 0 U 5.751e+02 0.00e+00 - 0 41 42 113 0 # 27 VAL H 196 8.386 125.181 1.209 0 U 3.367e+03 0.00e+00 - 0 27 28 1383 0 # 33 ALA H 197 8.178 122.218 4.795 0 U 4.791e+02 0.00e+00 - 0 49 50 1331 0 # 46 THR H 198 8.528 118.546 4.234 0 U 6.822e+03 0.00e+00 - 0 99 100 1363 0 # 7 THR H 199 8.910 123.683 3.789 0 U 7.246e+02 0.00e+00 - 0 39 40 1387 0 # 47 PHE H 200 8.732 112.575 2.367 0 U 6.462e+02 0.00e+00 - 0 1658 1659 1571 0 # 12 ASN HD21 201 9.150 125.985 0.536 0 U 1.447e+03 0.00e+00 - 0 21 22 1464 0 # 24 VAL H 202 8.779 126.778 4.631 0 U 8.181e+03 0.00e+00 - 0 0 0 0 0 # 54 ALA H 203 8.088 120.994 1.569 0 U 1.342e+03 0.00e+00 - 0 63 64 1409 0 # 31 LYS H 204 8.732 112.575 2.479 0 U 6.134e+02 0.00e+00 - 0 1658 1659 1417 0 # 12 ASN HD21 205 8.069 121.403 0.865 0 U 8.221e+02 0.00e+00 - 0 57 58 1568 0 # 49 LEU H 206 7.448 112.187 2.617 0 U 1.521e+03 0.00e+00 - 0 1664 1665 1650 0 # 40 ASN HD21 207 8.910 123.683 4.856 0 U 1.807e+03 0.00e+00 - 0 39 40 1356 0 # 47 PHE H 208 7.106 112.575 2.384 0 U 7.065e+02 0.00e+00 - 0 1660 1659 1571 0 # 12 ASN HD22 209 8.910 123.683 1.016 0 U 1.983e+03 0.00e+00 - 0 39 40 1557 0 # 47 PHE H 210 8.088 120.994 8.809 0 U 3.134e+03 0.00e+00 - 0 63 64 1 0 # 31 LYS H 211 8.779 126.778 0.665 0 U 6.984e+02 0.00e+00 - 0 19 20 1633 0 # 54 ALA H 212 6.642 111.776 7.390 0 U 2.153e+04 0.00e+00 - 0 1663 1662 1661 0 # 38 ASN HD22 213 8.910 123.683 1.591 0 U 6.663e+02 0.00e+00 - 0 0 0 0 0 # 47 PHE H 214 8.528 118.546 1.031 0 U 2.595e+03 0.00e+00 - 0 99 100 1394 0 # 7 THR H 215 8.386 125.181 0.545 0 U 5.978e+02 0.00e+00 - 0 27 28 1504 0 # 33 ALA H 216 7.956 124.955 7.554 0 U 1.551e+03 0.00e+00 - 0 33 34 109 0 # 13 VAL H 217 8.910 123.683 9.278 0 U 1.844e+03 0.00e+00 - 0 39 40 67 0 # 47 PHE H 218 8.530 117.786 8.918 0 U 2.933e+03 0.00e+00 - 0 105 106 101 0 # 53 GLU H 219 8.654 127.433 0.598 0 U 5.345e+02 0.00e+00 - 0 11 12 1551 0 # 35 LEU H 220 7.956 124.955 6.740 0 U 6.552e+02 0.00e+00 - 0 33 34 1673 0 # 13 VAL H 221 9.253 119.790 9.433 0 U 1.770e+03 0.00e+00 - 0 0 0 0 0 # 48 ARG H 222 8.654 127.433 2.219 0 U 9.748e+02 0.00e+00 - 0 11 12 1506 0 # 35 LEU H 223 8.910 123.683 5.211 0 U 6.990e+03 0.00e+00 - 0 39 40 1341 0 # 47 PHE H 224 6.825 84.625 2.818 0 U -8.290e+02 0.00e+00 - 0 1716 1717 1490 0 # 19 ARG HE 225 9.253 119.790 1.867 0 U 3.909e+03 0.00e+00 - 0 0 0 0 0 # 48 ARG H 226 9.276 128.444 1.248 0 U 7.527e+02 0.00e+00 - 0 7 8 1529 0 # 36 PHE H 227 7.301 116.595 7.820 0 U 3.687e+03 0.00e+00 - 0 111 112 75 0 # 52 LEU H 228 7.544 117.348 7.951 0 U 2.925e+03 0.00e+00 - 0 109 110 33 0 # 14 ASP H 229 7.301 116.595 4.396 0 U 7.999e+02 0.00e+00 - 0 111 112 1369 0 # 52 LEU H 230 8.528 118.546 3.995 0 U 3.331e+03 0.00e+00 - 0 99 100 1396 0 # 7 THR H 231 8.910 123.683 2.398 0 U 1.362e+03 0.00e+00 - 0 39 40 1442 0 # 47 PHE H 232 7.544 117.348 7.677 0 U 3.363e+03 0.00e+00 - 0 109 110 55 0 # 14 ASP H 233 8.069 121.403 5.152 0 U 2.193e+03 0.00e+00 - 0 57 58 1350 0 # 49 LEU H 234 8.850 120.972 7.265 0 U 7.628e+02 0.00e+00 - 0 0 0 0 0 # 37 GLU H 235 7.301 116.595 0.666 0 U 4.841e+02 0.00e+00 - 0 111 112 1576 0 # 52 LEU H 236 7.858 108.609 4.105 0 U 9.435e+02 0.00e+00 - 0 141 142 1411 0 # 50 SER H 237 7.301 116.595 0.887 0 U 9.520e+02 0.00e+00 - 0 111 112 1446 0 # 52 LEU H 238 9.275 120.936 1.757 0 U 6.049e+02 0.00e+00 - 0 67 68 1438 0 # 32 ALA H 239 7.390 111.776 4.767 0 U 4.699e+02 0.00e+00 - 0 0 0 0 0 # 38 ASN HD21 240 6.825 84.625 0.238 0 U -5.583e+02 0.00e+00 - 0 1716 1717 1487 0 # 19 ARG HE 241 8.069 121.403 9.275 0 U 7.135e+02 0.00e+00 - 0 0 0 0 0 # 49 LEU H 242 8.621 121.824 2.754 0 U 4.691e+02 0.00e+00 - 0 1656 1657 1651 0 # 40 ASN H 243 7.971 120.597 8.639 0 U 1.036e+03 0.00e+00 - 0 71 72 1656 0 # 41 TRP H 244 7.668 121.775 4.677 0 U 2.100e+03 0.00e+00 - 0 55 56 1339 0 # 15 ASP H 245 7.301 116.595 5.287 0 U 9.108e+02 0.00e+00 - 0 111 112 1366 0 # 52 LEU H 246 9.275 120.936 5.148 0 U 5.986e+03 0.00e+00 - 0 67 68 1350 0 # 32 ALA H 247 8.910 123.683 7.180 0 U 1.350e+03 0.00e+00 - 0 39 40 1700 0 # 47 PHE H 249 8.069 121.403 8.255 0 U 2.196e+03 0.00e+00 - 0 0 0 0 0 # 49 LEU H 250 7.820 120.614 1.616 0 U 5.203e+02 0.00e+00 - 0 75 76 1573 0 # 51 GLU H 251 8.178 122.218 1.005 0 U 5.139e+02 0.00e+00 - 0 49 50 1557 0 # 46 THR H 252 8.588 124.360 4.711 0 U 5.986e+03 0.00e+00 - 0 35 36 1339 0 # 16 THR H 253 7.301 116.595 1.757 0 U 2.989e+03 0.00e+00 - 0 111 112 1416 0 # 52 LEU H 254 9.275 120.936 5.308 0 U 1.427e+03 0.00e+00 - 0 67 68 1335 0 # 32 ALA H 255 8.910 123.683 0.721 0 U 5.466e+02 0.00e+00 - 0 0 0 0 0 # 47 PHE H 256 8.588 124.360 6.402 0 U 4.834e+02 0.00e+00 - 0 35 36 1674 0 # 16 THR H 257 7.858 108.609 2.148 0 U 2.227e+03 0.00e+00 - 0 141 142 1405 0 # 50 SER H 258 7.971 120.597 2.760 0 U 5.950e+02 0.00e+00 - 0 71 72 1651 0 # 41 TRP H 259 7.858 108.609 4.762 0 U 1.022e+03 0.00e+00 - 0 0 0 0 0 # 50 SER H 260 8.588 124.360 9.799 0 U 8.881e+02 0.00e+00 - 0 35 36 85 0 # 16 THR H 261 7.858 108.609 1.827 0 U 1.648e+03 0.00e+00 - 0 141 142 1434 0 # 50 SER H 262 7.858 108.609 1.742 0 U 2.085e+03 0.00e+00 - 0 141 142 1421 0 # 50 SER H 263 8.069 121.403 10.665 0 U 6.693e+02 0.00e+00 - 0 0 0 0 0 # 49 LEU H 264 8.850 120.972 4.838 0 U 1.288e+03 0.00e+00 - 0 69 70 1349 0 # 37 GLU H 265 9.150 125.985 0.789 0 U 5.078e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL H 266 8.069 121.403 7.858 0 U 1.690e+03 0.00e+00 - 0 57 58 141 0 # 49 LEU H 267 8.069 121.403 1.737 0 U 4.369e+03 0.00e+00 - 0 57 58 1421 0 # 49 LEU H 268 8.852 112.983 4.007 0 U 1.097e+03 0.00e+00 - 0 121 122 1617 0 # 39 GLY H 269 7.858 108.609 3.864 0 U 2.370e+03 0.00e+00 - 0 141 142 1440 0 # 50 SER H 270 9.275 120.936 1.569 0 U 2.469e+03 0.00e+00 - 0 67 68 1409 0 # 32 ALA H 271 8.178 122.218 6.478 0 U 5.303e+02 0.00e+00 - 0 0 0 0 0 # 46 THR H 272 9.797 119.764 8.597 0 U 5.623e+02 0.00e+00 - 0 85 86 35 0 # 17 TYR H 273 7.858 108.609 8.063 0 U 2.435e+03 0.00e+00 - 0 141 142 57 0 # 50 SER H 274 8.178 122.218 0.396 0 U 4.102e+03 0.00e+00 - 0 49 50 1554 0 # 46 THR H 275 8.271 127.381 6.135 0 U 6.077e+02 0.00e+00 - 0 0 0 0 0 # 44 LEU H 276 7.553 120.582 0.924 0 U 6.934e+02 0.00e+00 - 0 77 78 1473 0 # 18 TYR H 277 7.301 116.595 1.613 0 U 2.256e+03 0.00e+00 - 0 111 112 1573 0 # 52 LEU H 278 8.271 127.381 0.682 0 U 5.111e+02 0.00e+00 - 0 0 0 0 0 # 44 LEU H 279 8.383 120.157 2.582 0 U 1.268e+03 0.00e+00 - 0 0 0 0 0 # 43 LYS H 280 7.553 120.582 3.964 0 U 3.246e+03 0.00e+00 - 0 77 78 1353 0 # 18 TYR H 281 7.820 120.614 1.818 0 U 8.663e+02 0.00e+00 - 0 75 76 1434 0 # 51 GLU H 282 7.971 120.597 4.740 0 U 2.330e+03 0.00e+00 - 0 0 0 0 0 # 41 TRP H 283 8.621 121.824 9.561 0 U 5.729e+02 0.00e+00 - 0 0 0 0 0 # 40 ASN H 284 8.852 112.983 2.693 0 U 5.061e+02 0.00e+00 - 0 121 122 1448 0 # 39 GLY H 285 7.820 120.614 4.788 0 U 5.338e+02 0.00e+00 - 0 0 0 0 0 # 51 GLU H 286 6.642 111.776 2.731 0 U 1.010e+03 0.00e+00 - 0 0 0 0 0 # 38 ASN HD22 287 9.276 128.444 4.786 0 U 6.171e+03 0.00e+00 - 0 7 8 1327 0 # 36 PHE H 288 8.454 119.027 0.932 0 U 7.527e+02 0.00e+00 - 0 93 94 1473 0 # 19 ARG H 289 7.820 120.614 7.301 0 U 3.343e+03 0.00e+00 - 0 75 76 111 0 # 51 GLU H 290 8.751 120.983 2.732 0 U 1.221e+03 0.00e+00 - 0 0 0 0 0 # 38 ASN H 291 9.380 127.357 1.224 0 U 9.535e+02 0.00e+00 - 0 17 18 1383 0 # 34 VAL H 292 8.852 112.983 3.713 0 U 2.527e+03 0.00e+00 - 0 121 122 1616 0 # 39 GLY H 293 8.289 120.191 1.329 0 U 1.824e+03 0.00e+00 - 0 79 80 1389 0 # 55 VAL H 294 8.779 126.778 1.329 0 U 5.375e+03 0.00e+00 - 0 19 20 1389 0 # 54 ALA H 295 8.751 120.983 2.070 0 U 4.841e+02 0.00e+00 - 0 65 66 1408 0 # 38 ASN H 296 8.454 119.027 6.921 0 U 1.567e+03 0.00e+00 - 0 93 94 1670 0 # 19 ARG H 297 7.301 116.595 2.527 0 U 1.117e+03 0.00e+00 - 0 111 112 1417 0 # 52 LEU H 298 9.276 128.444 8.392 0 U 6.653e+02 0.00e+00 - 0 7 8 81 0 # 36 PHE H 299 9.276 128.444 5.131 0 U 1.298e+03 0.00e+00 - 0 0 0 0 0 # 36 PHE H 300 9.797 119.764 2.814 0 U 2.748e+03 0.00e+00 - 0 85 86 1441 0 # 17 TYR H 301 8.289 120.191 1.891 0 U 2.242e+03 0.00e+00 - 0 79 80 1386 0 # 55 VAL H 302 7.448 112.187 2.760 0 U 9.208e+02 0.00e+00 - 0 1664 1665 1651 0 # 40 ASN HD21 303 9.253 119.790 1.708 0 U 9.989e+02 0.00e+00 - 0 83 84 1560 0 # 48 ARG H 304 8.924 122.532 2.482 0 U 9.051e+02 0.00e+00 - 0 47 48 1393 0 # 20 PHE H 305 7.301 116.595 8.519 0 U 6.141e+02 0.00e+00 - 0 0 0 0 0 # 52 LEU H 306 8.654 127.433 7.993 0 U 1.073e+03 0.00e+00 - 0 11 12 91 0 # 35 LEU H 307 9.380 127.357 4.137 0 U 1.738e+03 0.00e+00 - 0 17 18 1329 0 # 34 VAL H 308 9.797 119.764 3.917 0 U 8.412e+02 0.00e+00 - 0 85 86 1353 0 # 17 TYR H 309 8.530 117.786 0.297 0 U 5.580e+02 0.00e+00 - 0 105 106 1577 0 # 53 GLU H 310 8.654 127.433 0.750 0 U 1.585e+03 0.00e+00 - 0 0 0 0 0 # 35 LEU H 311 9.276 128.444 2.884 0 U 1.652e+03 0.00e+00 - 0 7 8 1439 0 # 36 PHE H 312 8.837 108.959 -0.090 0 U 5.068e+02 0.00e+00 - 0 139 140 1527 0 # 22 GLY H 313 8.530 117.786 1.856 0 U 2.424e+03 0.00e+00 - 0 0 0 0 0 # 53 GLU H 314 8.386 125.181 7.285 0 U 9.677e+02 0.00e+00 - 0 27 28 113 0 # 33 ALA H 315 8.386 125.181 1.754 0 U 6.753e+02 0.00e+00 - 0 27 28 1431 0 # 33 ALA H 316 9.797 119.764 7.561 0 U 1.640e+03 0.00e+00 - 0 85 86 77 0 # 17 TYR H 317 8.289 120.191 4.212 0 U 1.915e+03 0.00e+00 - 0 79 80 1337 0 # 55 VAL H 318 8.386 125.181 1.514 0 U 4.883e+02 0.00e+00 - 0 27 28 1508 0 # 33 ALA H 319 8.386 125.181 0.705 0 U 7.678e+02 0.00e+00 - 0 0 0 0 0 # 33 ALA H 320 8.837 108.959 1.135 0 U 9.733e+02 0.00e+00 - 0 139 140 1460 0 # 22 GLY H 321 8.779 126.778 0.576 0 U 8.938e+02 0.00e+00 - 0 19 20 1463 0 # 54 ALA H 322 9.275 120.936 4.657 0 U 7.567e+02 0.00e+00 - 0 67 68 1346 0 # 32 ALA H 323 9.380 127.357 0.737 0 U 2.378e+03 0.00e+00 - 0 17 18 1526 0 # 34 VAL H 324 8.386 125.181 1.081 0 U 1.740e+03 0.00e+00 - 0 27 28 1385 0 # 33 ALA H 325 8.289 120.191 0.671 0 U 3.511e+03 0.00e+00 - 0 79 80 1584 0 # 55 VAL H 326 8.779 126.778 1.913 0 U 9.961e+02 0.00e+00 - 0 19 20 1578 0 # 54 ALA H 327 9.275 120.936 0.707 0 U 9.790e+02 0.00e+00 - 0 0 0 0 0 # 32 ALA H 328 8.850 120.972 2.249 0 U 1.549e+03 0.00e+00 - 0 69 70 1535 0 # 37 GLU H 329 8.779 126.778 2.124 0 U 1.016e+03 0.00e+00 - 0 19 20 1580 0 # 54 ALA H 330 8.834 104.177 8.087 0 U -2.394e+03 0.00e+00 - 0 1 2 63 0 # 30 GLY H 331 8.088 120.994 3.673 0 U 7.839e+02 0.00e+00 - 0 63 64 1379 0 # 31 LYS H 332 7.980 119.401 -0.111 0 U 1.254e+03 0.00e+00 - 0 91 92 1527 0 # 23 LEU H 333 8.289 120.191 4.629 0 U 8.658e+03 0.00e+00 - 0 79 80 1354 0 # 55 VAL H 334 8.781 119.413 0.878 0 U 2.559e+03 0.00e+00 - 0 89 90 1515 0 # 28 SER H 335 9.253 119.790 2.149 0 U 9.350e+02 0.00e+00 - 0 83 84 1405 0 # 48 ARG H 336 7.980 119.401 1.075 0 U 5.388e+02 0.00e+00 - 0 91 92 1424 0 # 23 LEU H 337 8.289 120.191 0.547 0 U 1.097e+03 0.00e+00 - 0 79 80 1463 0 # 55 VAL H 338 8.238 125.747 1.817 0 U 1.481e+03 0.00e+00 - 0 23 24 1384 0 # 59 LEU H 339 9.380 127.357 1.825 0 U 2.796e+03 0.00e+00 - 0 17 18 1382 0 # 34 VAL H 340 7.980 119.401 1.839 0 U 6.028e+02 0.00e+00 - 0 91 92 1400 0 # 23 LEU H 341 8.289 120.191 0.802 0 U 1.115e+03 0.00e+00 - 0 79 80 1583 0 # 55 VAL H 342 7.284 115.150 3.839 0 U 1.007e+03 0.00e+00 - 0 113 114 1328 0 # 26 ARG H 343 8.834 104.177 2.903 0 U -4.923e+02 0.00e+00 - 0 1 2 1398 0 # 30 GLY H 344 7.980 119.401 1.464 0 U 3.379e+03 0.00e+00 - 0 0 0 0 0 # 23 LEU H 345 8.289 120.191 5.368 0 U 2.985e+03 0.00e+00 - 0 79 80 1364 0 # 55 VAL H 346 6.737 122.170 0.587 0 U 2.253e+03 0.00e+00 - 0 51 52 1631 0 # 3 PHE H 347 8.069 121.403 0.737 0 U 1.386e+03 0.00e+00 - 0 57 58 1569 0 # 49 LEU H 348 9.797 119.764 6.386 0 U 7.266e+02 0.00e+00 - 0 85 86 1674 0 # 17 TYR H 349 8.306 124.982 0.798 0 U 1.298e+03 0.00e+00 - 0 31 32 1583 0 # 56 LYS H 350 9.018 113.008 2.195 0 U 2.316e+03 0.00e+00 - 0 115 116 1381 0 # 5 GLY H 351 7.980 119.401 0.789 0 U 6.070e+02 0.00e+00 - 0 91 92 1500 0 # 23 LEU H 352 9.150 125.985 1.417 0 U 1.221e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL H 353 8.306 124.982 1.870 0 U 2.981e+03 0.00e+00 - 0 31 32 1386 0 # 56 LYS H 354 8.238 125.747 4.330 0 U 1.700e+03 0.00e+00 - 0 23 24 1347 0 # 59 LEU H 355 9.380 127.357 4.803 0 U 6.789e+03 0.00e+00 - 0 17 18 1331 0 # 34 VAL H 356 9.797 119.764 3.797 0 U 5.978e+02 0.00e+00 - 0 85 86 1357 0 # 17 TYR H 357 8.924 122.532 6.950 0 U 1.382e+03 0.00e+00 - 0 47 48 1702 0 # 20 PHE H 358 8.454 119.027 0.754 0 U 5.033e+02 0.00e+00 - 0 93 94 1488 0 # 19 ARG H 359 8.834 104.177 3.673 0 U -4.096e+03 0.00e+00 - 0 1 2 1379 0 # 30 GLY H 360 9.648 128.129 0.770 0 U 1.047e+03 0.00e+00 - 0 0 0 0 0 # 25 GLN H 361 8.324 121.128 0.853 0 U 9.776e+02 0.00e+00 - 0 61 62 1594 0 # 58 ILE H 362 6.586 112.986 2.209 0 U 2.608e+03 0.00e+00 - 0 1667 1668 1506 0 # 25 GLN HE21 363 8.454 119.027 2.474 0 U 1.631e+03 0.00e+00 - 0 93 94 1393 0 # 19 ARG H 364 9.797 119.764 3.618 0 U 1.211e+03 0.00e+00 - 0 85 86 1390 0 # 17 TYR H 365 8.069 121.403 4.671 0 U 4.982e+03 0.00e+00 - 0 57 58 1346 0 # 49 LEU H 366 6.586 112.986 1.430 0 U 1.198e+03 0.00e+00 - 0 1667 1668 1427 0 # 25 GLN HE21 367 9.253 119.790 4.856 0 U 4.057e+03 0.00e+00 - 0 83 84 1356 0 # 48 ARG H 368 8.588 124.360 3.810 0 U 1.603e+03 0.00e+00 - 0 35 36 1357 0 # 16 THR H 369 8.324 121.128 5.324 0 U 5.395e+02 0.00e+00 - 0 0 0 0 0 # 58 ILE H 370 7.980 119.401 8.660 0 U 1.744e+03 0.00e+00 - 0 91 92 11 0 # 23 LEU H 371 9.648 128.129 4.127 0 U 1.487e+03 0.00e+00 - 0 9 10 1329 0 # 25 GLN H 372 9.648 128.129 7.290 0 U 3.146e+03 0.00e+00 - 0 9 10 113 0 # 25 GLN H 373 8.238 125.747 0.870 0 U 1.266e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU H 374 9.648 128.129 0.530 0 U 1.338e+03 0.00e+00 - 0 9 10 1504 0 # 25 GLN H 375 8.834 104.177 4.173 0 U -2.164e+03 0.00e+00 - 0 1 2 1376 0 # 30 GLY H 376 9.648 128.129 8.393 0 U 6.452e+02 0.00e+00 - 0 9 10 27 0 # 25 GLN H 377 8.238 125.747 1.561 0 U 3.506e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU H 378 8.837 108.959 6.780 0 U 7.507e+02 0.00e+00 - 0 139 140 1697 0 # 22 GLY H 379 8.837 108.959 0.549 0 U 1.511e+03 0.00e+00 - 0 139 140 1464 0 # 22 GLY H 380 6.586 112.986 0.777 0 U 9.677e+02 0.00e+00 - 0 1667 1668 1533 0 # 25 GLN HE21 381 8.924 122.532 2.660 0 U 1.063e+03 0.00e+00 - 0 47 48 1445 0 # 20 PHE H 382 8.454 119.027 0.235 0 U 5.708e+02 0.00e+00 - 0 93 94 1487 0 # 19 ARG H 383 8.834 104.177 4.327 0 U -2.408e+03 0.00e+00 - 0 1 2 1325 0 # 30 GLY H 384 8.588 124.360 0.634 0 U 9.108e+02 0.00e+00 - 0 35 36 1483 0 # 16 THR H 385 9.233 125.003 4.556 0 U 4.898e+03 0.00e+00 - 0 29 30 1336 0 # 29 ASP H 386 8.454 119.027 8.916 0 U 1.338e+03 0.00e+00 - 0 93 94 47 0 # 19 ARG H 387 7.092 112.986 6.586 0 U 2.227e+04 0.00e+00 - 0 1669 1668 1667 0 # 25 GLN HE22 388 6.586 112.986 1.845 0 U 1.054e+03 0.00e+00 - 0 1667 1668 1400 0 # 25 GLN HE21 389 8.924 122.532 4.378 0 U 1.107e+03 0.00e+00 - 0 47 48 1365 0 # 20 PHE H 390 8.454 119.027 3.273 0 U 5.415e+03 0.00e+00 - 0 93 94 1343 0 # 19 ARG H 391 7.553 120.582 8.464 0 U 5.416e+02 0.00e+00 - 0 0 0 0 0 # 18 TYR H 392 8.850 120.972 2.884 0 U 6.341e+02 0.00e+00 - 0 69 70 1439 0 # 37 GLU H 393 9.150 125.985 3.837 0 U 1.191e+03 0.00e+00 - 0 21 22 1328 0 # 24 VAL H 394 9.797 119.764 0.581 0 U 6.402e+02 0.00e+00 - 0 0 0 0 0 # 17 TYR H 395 9.797 119.764 0.482 0 U 6.014e+02 0.00e+00 - 0 0 0 0 0 # 17 TYR H 396 6.586 112.986 4.404 0 U 6.462e+02 0.00e+00 - 0 1667 1668 1370 0 # 25 GLN HE21 397 8.924 122.532 3.388 0 U 2.259e+03 0.00e+00 - 0 47 48 1415 0 # 20 PHE H 398 8.654 127.433 4.137 0 U 6.508e+03 0.00e+00 - 0 11 12 1329 0 # 35 LEU H 399 7.668 121.775 2.935 0 U 9.037e+02 0.00e+00 - 0 55 56 1401 0 # 15 ASP H 400 8.588 124.360 3.618 0 U 1.921e+03 0.00e+00 - 0 35 36 1390 0 # 16 THR H 401 7.544 117.348 0.694 0 U 2.279e+03 0.00e+00 - 0 109 110 1480 0 # 14 ASP H 402 7.448 112.187 6.890 0 U 2.822e+04 0.00e+00 - 0 1664 1665 1666 0 # 40 ASN HD21 403 7.956 124.955 4.785 0 U 8.465e+03 0.00e+00 - 0 33 34 1338 0 # 13 VAL H 404 7.092 112.986 0.771 0 U 1.302e+03 0.00e+00 - 0 1669 1668 1533 0 # 25 GLN HE22 405 9.276 128.444 7.151 0 U 1.194e+03 0.00e+00 - 0 7 8 1694 0 # 36 PHE H 406 6.705 119.138 9.018 0 U 2.628e+03 0.00e+00 - 0 95 96 97 0 # 12 ASN H 407 9.010 119.053 0.921 0 U 1.364e+03 0.00e+00 - 0 97 98 1473 0 # 11 THR H 408 7.092 112.986 1.424 0 U 1.036e+03 0.00e+00 - 0 1669 1668 1427 0 # 25 GLN HE22 409 7.782 122.579 2.198 0 U 3.455e+03 0.00e+00 - 0 43 44 1381 0 # 6 ALA H 410 9.648 128.129 1.705 0 U 1.818e+03 0.00e+00 - 0 9 10 1447 0 # 25 GLN H 411 8.228 121.370 2.159 0 U 9.620e+02 0.00e+00 - 0 59 60 1606 0 # 60 GLU H 412 7.092 112.986 1.847 0 U 5.168e+02 0.00e+00 - 0 1669 1668 1400 0 # 25 GLN HE22 413 8.069 121.403 3.799 0 U 1.941e+03 0.00e+00 - 0 57 58 1374 0 # 49 LEU H 414 8.454 119.027 3.974 0 U 5.801e+03 0.00e+00 - 0 93 94 1360 0 # 19 ARG H 415 8.850 120.972 3.489 0 U 1.288e+03 0.00e+00 - 0 69 70 1410 0 # 37 GLU H 416 7.284 115.150 0.537 0 U 3.070e+03 0.00e+00 - 0 113 114 1504 0 # 26 ARG H 417 9.233 125.003 2.538 0 U 7.537e+02 0.00e+00 - 0 29 30 1422 0 # 29 ASP H 418 8.921 118.296 5.356 0 U 5.512e+03 0.00e+00 - 0 101 102 1364 0 # 9 ARG H 419 6.737 122.170 1.031 0 U 3.545e+03 0.00e+00 - 0 51 52 1394 0 # 3 PHE H 420 7.284 115.150 1.215 0 U 1.744e+03 0.00e+00 - 0 113 114 1383 0 # 26 ARG H 421 8.921 118.296 1.865 0 U 4.068e+03 0.00e+00 - 0 101 102 1395 0 # 9 ARG H 422 8.324 121.128 4.441 0 U 6.733e+03 0.00e+00 - 0 61 62 1348 0 # 58 ILE H 423 8.178 122.218 3.797 0 U 3.983e+03 0.00e+00 - 0 49 50 1387 0 # 46 THR H 424 7.284 115.150 1.740 0 U 2.977e+03 0.00e+00 - 0 0 0 0 0 # 26 ARG H 425 9.018 113.008 3.564 0 U 3.202e+03 0.00e+00 - 0 115 116 1378 0 # 5 GLY H 426 9.018 113.008 3.867 0 U 7.318e+03 0.00e+00 - 0 115 116 1371 0 # 5 GLY H 427 8.654 127.433 4.786 0 U 8.200e+02 0.00e+00 - 0 11 12 1327 0 # 35 LEU H 428 7.858 108.609 1.472 0 U 5.274e+02 0.00e+00 - 0 141 142 1450 0 # 50 SER H 429 8.306 124.982 4.620 0 U 2.475e+03 0.00e+00 - 0 31 32 1607 0 # 56 LYS H 430 8.069 121.403 1.387 0 U 4.699e+03 0.00e+00 - 0 0 0 0 0 # 49 LEU H 431 6.737 122.170 2.901 0 U 1.066e+03 0.00e+00 - 0 51 52 1622 0 # 3 PHE H 432 7.668 121.775 7.531 0 U 2.873e+03 0.00e+00 - 0 55 56 109 0 # 15 ASP H 433 9.030 117.547 8.850 0 U 1.392e+03 0.00e+00 - 0 107 108 139 0 434 6.705 119.138 6.911 0 U 1.475e+03 0.00e+00 - 0 95 96 1670 0 435 8.924 122.532 3.936 0 U 5.694e+02 0.00e+00 - 0 0 0 0 0 436 8.088 120.994 1.765 0 U 3.383e+03 0.00e+00 - 0 63 64 1438 0 437 8.088 120.994 5.144 0 U 1.852e+03 0.00e+00 - 0 63 64 1350 0 438 8.654 127.433 9.662 0 U 5.580e+02 0.00e+00 - 0 11 12 9 0 439 8.852 112.983 4.790 0 U 6.388e+03 0.00e+00 - 0 0 0 0 0 440 8.621 121.824 4.763 0 U 2.463e+03 0.00e+00 - 0 0 0 0 0 441 7.820 120.614 8.063 0 U 1.294e+03 0.00e+00 - 0 75 76 57 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 N 15 amide . 1944.3 . . 15604 1 2 H 1 'all H' . 9756.1 . . 15604 1 3 H 1 amide . 4878.05 . . 15604 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $CARA . . 15604 1 10 $XEASY . . 15604 1 stop_ save_ save_13Cali _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 13Cali _Spectral_peak_list.Entry_ID 15604 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D 1H-15N,13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 C13 #INAME 3 H1 1 5.149 56.443 8.850 0 U -6.057e+03 0.00e+00 - 0 1351 658 69 0 # 36 PHE HA 2 5.149 56.443 3.477 0 U -3.550e+03 0.00e+00 - 0 1351 658 1410 0 # 36 PHE HA 3 5.149 56.443 2.884 0 U -1.464e+03 0.00e+00 - 0 1351 658 1439 0 # 36 PHE HA 4 5.149 56.443 7.151 0 U -3.658e+03 0.00e+00 - 0 1351 658 1694 0 # 36 PHE HA 5 4.620 53.826 3.696 0 U -5.680e+03 0.00e+00 - 0 1607 703 1591 0 # 56 LYS HA 6 4.620 53.826 3.853 0 U -4.754e+03 0.00e+00 - 0 1607 703 1590 0 # 56 LYS HA 7 1.697 28.883 4.347 0 U 1.282e+03 0.00e+00 - 0 1543 1542 1330 0 # 43 LYS HD 8 0.696 20.159 1.637 0 U -5.985e+03 0.00e+00 - 0 1480 1478 1397 0 # 13 VAL HG 9 0.696 20.159 2.231 0 U -2.380e+03 0.00e+00 - 0 1480 1478 1368 0 # 13 VAL HG 10 0.696 20.159 7.956 0 U -4.578e+03 0.00e+00 - 0 1480 1478 33 0 # 13 VAL HG 11 1.705 30.662 9.662 0 U 2.262e+03 0.00e+00 - 0 1447 663 9 0 # 25 GLN HB3 12 1.705 30.662 7.297 0 U 1.137e+03 0.00e+00 - 0 1447 663 113 0 # 25 GLN HB3 13 1.705 30.662 4.417 0 U 1.949e+03 0.00e+00 - 0 1447 663 1370 0 # 25 GLN HB3 14 2.765 39.350 7.390 0 U 6.884e+02 0.00e+00 - 0 1420 769 1661 0 # 38 ASN HB2 15 2.765 39.350 4.811 0 U 1.779e+03 0.00e+00 - 0 1420 769 1372 0 # 38 ASN HB2 16 3.245 29.988 7.971 0 U 1.453e+03 0.00e+00 - 0 1653 781 71 0 # 41 TRP HB3 17 3.245 29.988 7.326 0 U 8.623e+02 0.00e+00 - 0 1653 781 1678 0 # 41 TRP HB3 18 3.245 29.988 4.734 0 U 2.381e+03 0.00e+00 - 0 1653 781 1646 0 # 41 TRP HB3 19 5.065 62.562 9.030 0 U -8.237e+03 0.00e+00 - 0 1367 825 107 0 # 7 THR HA 20 5.065 62.562 1.126 0 U -3.760e+03 0.00e+00 - 0 1367 825 1460 0 # 7 THR HA 21 5.065 62.562 8.528 0 U -7.145e+02 0.00e+00 - 0 1367 825 99 0 # 7 THR HA 22 5.065 62.562 3.995 0 U -1.245e+03 0.00e+00 - 0 1367 825 1396 0 # 7 THR HA 23 4.441 62.753 1.862 0 U -2.048e+03 0.00e+00 - 0 1348 1585 1407 0 # 57 PRO HA 24 4.441 62.753 2.025 0 U -8.320e+02 0.00e+00 - 0 1348 1585 1588 0 # 57 PRO HA 25 4.441 62.753 2.271 0 U -4.715e+03 0.00e+00 - 0 1348 1585 1436 0 # 57 PRO HA 26 4.441 62.753 8.324 0 U -8.089e+03 0.00e+00 - 0 1348 1585 61 0 # 57 PRO HA 27 0.819 23.218 4.330 0 U 2.716e+03 0.00e+00 - 0 1604 1602 1347 0 # 59 LEU HD2 28 3.130 42.927 1.756 0 U 3.058e+03 0.00e+00 - 0 1511 1510 1431 0 # 26 ARG HD 29 3.130 42.927 7.203 0 U 6.984e+02 0.00e+00 - 0 1511 1510 1718 0 # 26 ARG HD 30 2.685 37.665 3.829 0 U 1.141e+04 0.00e+00 - 0 1444 789 1414 0 # 18 TYR HB3 31 2.685 37.665 6.910 0 U 2.937e+03 0.00e+00 - 0 1444 789 1670 0 # 18 TYR HB3 32 2.685 37.665 7.553 0 U 2.205e+03 0.00e+00 - 0 1444 789 77 0 # 18 TYR HB3 33 2.685 37.665 3.974 0 U 1.992e+03 0.00e+00 - 0 1444 789 1360 0 # 18 TYR HB3 34 2.495 30.627 7.820 0 U 1.342e+03 0.00e+00 - 0 1417 785 75 0 # 51 GLU HB 35 2.495 30.627 4.396 0 U 1.539e+03 0.00e+00 - 0 1417 785 1369 0 # 51 GLU HB 36 2.617 38.482 7.448 0 U 6.301e+02 0.00e+00 - 0 1650 1649 1664 0 # 40 ASN HB2 37 2.617 38.482 7.971 0 U 6.106e+02 0.00e+00 - 0 1650 1649 71 0 # 40 ASN HB2 38 2.617 38.482 2.760 0 U 2.404e+04 0.00e+00 - 0 1650 1649 1651 0 # 40 ASN HB2 39 2.617 38.482 4.702 0 U 1.718e+03 0.00e+00 - 0 1650 1649 1648 0 # 40 ASN HB2 40 5.356 57.474 9.030 0 U -1.339e+03 0.00e+00 - 0 1364 841 107 0 # 8 VAL HA 41 5.356 57.474 8.921 0 U -5.149e+03 0.00e+00 - 0 1364 841 101 0 # 8 VAL HA 42 5.356 57.474 1.865 0 U -4.448e+03 0.00e+00 - 0 1364 841 1395 0 # 8 VAL HA 43 0.737 23.181 8.069 0 U 8.683e+02 0.00e+00 - 0 0 0 0 0 # 49 LEU HD2 44 0.737 23.181 3.799 0 U 6.918e+03 0.00e+00 - 0 0 0 0 0 # 49 LEU HD2 45 0.737 23.181 1.695 0 U 3.110e+03 0.00e+00 - 0 0 0 0 0 # 49 LEU HD2 46 1.537 27.098 3.130 0 U 1.726e+03 0.00e+00 - 0 1508 1507 1511 0 # 26 ARG HG2 47 1.537 27.098 4.517 0 U 6.442e+02 0.00e+00 - 0 1508 1507 1342 0 # 26 ARG HG2 48 1.537 27.098 1.756 0 U 4.068e+03 0.00e+00 - 0 1508 1507 1431 0 # 26 ARG HG2 49 0.932 20.555 4.314 0 U -2.695e+03 0.00e+00 - 0 1473 1472 1362 0 # 10 VAL HG1 50 0.932 20.555 0.424 0 U -7.442e+03 0.00e+00 - 0 1473 1472 1475 0 # 10 VAL HG1 51 0.932 20.555 2.465 0 U -5.214e+03 0.00e+00 - 0 1473 1472 1393 0 # 10 VAL HG1 52 2.814 36.777 3.917 0 U 2.284e+03 0.00e+00 - 0 1441 1485 1353 0 # 17 TYR HB 53 2.814 36.777 9.797 0 U 1.872e+03 0.00e+00 - 0 1441 1485 85 0 # 17 TYR HB 54 2.814 36.777 6.386 0 U 2.148e+03 0.00e+00 - 0 1441 1485 1674 0 # 17 TYR HB 55 3.829 37.665 2.685 0 U 1.159e+04 0.00e+00 - 0 1414 789 1444 0 # 18 TYR HB2 56 3.829 37.665 6.910 0 U 2.108e+03 0.00e+00 - 0 1414 789 1670 0 # 18 TYR HB2 57 3.829 37.665 7.553 0 U 2.945e+03 0.00e+00 - 0 1414 789 77 0 # 18 TYR HB2 58 3.829 37.665 8.454 0 U 5.608e+02 0.00e+00 - 0 0 0 0 0 # 18 TYR HB2 59 4.517 55.190 8.856 0 U -7.487e+03 0.00e+00 - 0 1342 853 41 0 # 26 ARG HA 60 4.517 55.190 7.284 0 U -2.326e+03 0.00e+00 - 0 1342 853 113 0 # 26 ARG HA 61 0.835 12.712 1.478 0 U -2.087e+03 0.00e+00 - 0 1598 1597 1595 0 # 58 ILE HD1 62 0.835 12.712 1.800 0 U -1.113e+03 0.00e+00 - 0 1598 1597 1384 0 # 58 ILE HD1 63 0.835 12.712 1.170 0 U -3.273e+03 0.00e+00 - 0 1598 1597 1596 0 # 58 ILE HD1 64 0.835 12.712 4.095 0 U -7.918e+02 0.00e+00 - 0 1598 1597 1334 0 # 58 ILE HD1 65 3.036 43.305 7.355 0 U 1.382e+03 0.00e+00 - 0 1470 1469 1714 0 # 9 ARG HD2 66 1.757 36.337 8.088 0 U 1.398e+03 0.00e+00 - 0 1438 765 63 0 # 31 LYS HB2 67 1.757 36.337 5.148 0 U 9.108e+02 0.00e+00 - 0 1438 765 1350 0 # 31 LYS HB2 68 1.757 36.337 1.383 0 U 2.784e+03 0.00e+00 - 0 1438 765 1518 0 # 31 LYS HB2 69 1.757 36.337 1.233 0 U 1.336e+03 0.00e+00 - 0 1438 765 1517 0 # 31 LYS HB2 70 4.099 62.312 7.858 0 U -1.287e+03 0.00e+00 - 0 1411 867 141 0 # 50 SER HB2 71 4.099 62.312 3.867 0 U -1.586e+04 0.00e+00 - 0 1411 867 1440 0 # 50 SER HB2 72 4.099 62.312 4.269 0 U -5.029e+03 0.00e+00 - 0 1411 867 1352 0 # 50 SER HB2 73 1.478 27.177 1.170 0 U 2.121e+04 0.00e+00 - 0 1595 1592 1596 0 # 58 ILE HG12 74 1.478 27.177 4.095 0 U 5.189e+02 0.00e+00 - 0 1595 1592 1334 0 # 58 ILE HG12 75 1.478 27.177 8.324 0 U 9.876e+02 0.00e+00 - 0 1595 1592 61 0 # 58 ILE HG12 76 3.229 43.327 1.708 0 U 2.199e+03 0.00e+00 - 0 1563 1561 1560 0 # 48 ARG HD3 77 3.229 43.327 2.134 0 U 9.961e+02 0.00e+00 - 0 1563 1561 1405 0 # 48 ARG HD3 78 3.229 43.327 1.900 0 U 2.466e+03 0.00e+00 - 0 1563 1561 1559 0 # 48 ARG HD3 79 1.350 26.955 8.921 0 U 4.443e+02 0.00e+00 - 0 1467 1466 101 0 # 9 ARG HG2 80 1.350 26.955 7.355 0 U 6.783e+02 0.00e+00 - 0 1467 1466 1714 0 # 9 ARG HG2 81 1.350 26.955 5.469 0 U 6.532e+02 0.00e+00 - 0 1467 1466 1340 0 # 9 ARG HG2 82 1.474 42.237 4.330 0 U 1.499e+03 0.00e+00 - 0 1435 688 1347 0 # 59 LEU HB3 83 2.081 31.968 8.850 0 U 6.462e+02 0.00e+00 - 0 1408 777 69 0 # 37 GLU HB2 84 2.081 31.968 4.830 0 U 1.000e+03 0.00e+00 - 0 1408 777 1349 0 # 37 GLU HB2 85 2.087 33.215 4.086 0 U 1.029e+03 0.00e+00 - 0 1641 1640 1638 0 # 1 MET HB2 86 3.789 69.232 1.012 0 U -6.652e+03 0.00e+00 - 0 1387 738 1557 0 # 46 THR HB 87 3.789 69.232 5.211 0 U -1.675e+03 0.00e+00 - 0 1387 738 1341 0 # 46 THR HB 88 3.789 69.232 8.178 0 U -4.646e+03 0.00e+00 - 0 1387 738 49 0 # 46 THR HB 89 4.556 57.780 8.781 0 U -1.110e+03 0.00e+00 - 0 1336 809 89 0 # 28 SER HA 90 4.556 57.780 9.233 0 U -3.157e+03 0.00e+00 - 0 1336 809 29 0 # 28 SER HA 91 4.556 57.780 3.754 0 U -4.516e+03 0.00e+00 - 0 1336 809 1428 0 # 28 SER HA 92 1.671 37.901 3.812 0 U 1.252e+03 0.00e+00 - 0 1626 1625 1623 0 # 2 ILE HB 93 1.671 37.901 1.461 0 U 2.760e+03 0.00e+00 - 0 1626 1625 1629 0 # 2 ILE HB 94 1.671 37.901 0.982 0 U 1.302e+03 0.00e+00 - 0 1626 1625 1630 0 # 2 ILE HB 95 1.708 28.169 9.253 0 U 9.961e+02 0.00e+00 - 0 1560 1558 83 0 # 48 ARG HG3 96 1.708 28.169 4.671 0 U 1.302e+03 0.00e+00 - 0 1560 1558 1346 0 # 48 ARG HG3 97 0.538 19.260 9.030 0 U -4.425e+03 0.00e+00 - 0 1464 1462 107 0 # 8 VAL HG2 98 0.538 19.260 5.356 0 U -1.691e+03 0.00e+00 - 0 1464 1462 1364 0 # 8 VAL HG2 99 0.538 19.260 1.865 0 U -5.415e+03 0.00e+00 - 0 1464 1462 1395 0 # 8 VAL HG2 100 1.696 27.991 0.754 0 U 5.488e+02 0.00e+00 - 0 1432 873 1488 0 # 19 ARG HB3 101 1.696 27.991 2.809 0 U 1.473e+03 0.00e+00 - 0 1432 873 1490 0 # 19 ARG HB3 102 2.134 30.633 8.069 0 U 8.080e+02 0.00e+00 - 0 1405 801 57 0 # 48 ARG HB2 103 2.134 30.633 9.253 0 U 9.265e+02 0.00e+00 - 0 1405 801 83 0 # 48 ARG HB2 104 2.134 30.633 4.671 0 U 1.742e+03 0.00e+00 - 0 1405 801 1346 0 # 48 ARG HB2 105 1.800 38.519 1.478 0 U 1.740e+03 0.00e+00 - 0 1384 762 1595 0 # 58 ILE HB 106 1.800 38.519 1.170 0 U 8.211e+02 0.00e+00 - 0 1384 762 1596 0 # 58 ILE HB 107 1.800 38.519 4.095 0 U 1.770e+03 0.00e+00 - 0 1384 762 1334 0 # 58 ILE HB 108 1.800 38.519 8.324 0 U 2.301e+03 0.00e+00 - 0 1384 762 61 0 # 58 ILE HB 109 5.035 52.941 9.150 0 U -8.157e+03 0.00e+00 - 0 1333 812 21 0 # 23 LEU HA 110 5.035 52.941 7.980 0 U -1.032e+03 0.00e+00 - 0 1333 812 91 0 # 23 LEU HA 111 5.035 52.941 0.789 0 U -3.925e+03 0.00e+00 - 0 0 0 0 0 # 23 LEU HA 112 3.812 61.060 1.671 0 U -7.868e+02 0.00e+00 - 0 1623 1624 1626 0 # 2 ILE HA 113 3.812 61.060 1.461 0 U -1.042e+03 0.00e+00 - 0 1623 1624 1629 0 # 2 ILE HA 114 3.812 61.060 6.737 0 U -7.612e+03 0.00e+00 - 0 1623 1624 51 0 # 2 ILE HA 115 1.012 22.266 3.789 0 U 2.105e+03 0.00e+00 - 0 1557 1556 1387 0 # 46 THR HG2 116 1.012 22.266 5.211 0 U 2.293e+03 0.00e+00 - 0 1557 1556 1341 0 # 46 THR HG2 117 1.078 45.035 4.786 0 U 1.995e+03 0.00e+00 - 0 1424 667 1327 0 # 35 LEU HB3 118 1.078 45.035 1.836 0 U 1.250e+04 0.00e+00 - 0 1424 667 1400 0 # 35 LEU HB3 119 1.078 45.035 8.654 0 U 1.308e+03 0.00e+00 - 0 1424 667 11 0 # 35 LEU HB3 120 1.078 45.035 1.239 0 U 4.585e+03 0.00e+00 - 0 1424 667 1529 0 # 35 LEU HB3 121 1.499 45.451 5.035 0 U 1.958e+03 0.00e+00 - 0 1494 813 1333 0 # 23 LEU HB2 122 1.499 45.451 7.980 0 U 2.026e+03 0.00e+00 - 0 1494 813 91 0 # 23 LEU HB2 123 1.499 45.451 0.789 0 U 2.724e+03 0.00e+00 - 0 1494 813 1500 0 # 23 LEU HB2 124 2.579 45.096 4.683 0 U 1.615e+03 0.00e+00 - 0 1429 750 1339 0 # 15 ASP HB3 125 2.579 45.096 2.732 0 U 1.306e+04 0.00e+00 - 0 1429 750 1481 0 # 15 ASP HB3 126 2.579 45.096 7.668 0 U 1.634e+03 0.00e+00 - 0 1429 750 55 0 # 15 ASP HB3 127 2.916 38.124 6.705 0 U 2.191e+03 0.00e+00 - 0 1401 818 95 0 # 12 ASN HB 128 2.916 38.124 8.732 0 U 1.233e+03 0.00e+00 - 0 1401 818 1658 0 # 12 ASN HB 129 2.916 38.124 4.772 0 U 1.541e+03 0.00e+00 - 0 1401 818 1338 0 # 12 ASN HB 130 2.916 38.124 7.956 0 U 6.643e+02 0.00e+00 - 0 1401 818 33 0 # 12 ASN HB 131 2.196 31.331 9.150 0 U 2.523e+03 0.00e+00 - 0 1381 684 21 0 # 24 VAL HB 132 2.196 31.331 0.536 0 U 4.966e+03 0.00e+00 - 0 1381 684 1504 0 # 24 VAL HB 133 2.196 31.331 0.789 0 U 4.057e+03 0.00e+00 - 0 1381 684 1503 0 # 24 VAL HB 134 4.314 62.103 0.932 0 U -2.579e+03 0.00e+00 - 0 1362 715 1473 0 # 10 VAL HA 135 4.314 62.103 0.424 0 U -2.731e+03 0.00e+00 - 0 1362 715 1475 0 # 10 VAL HA 136 4.314 62.103 9.019 0 U -5.792e+03 0.00e+00 - 0 1362 715 97 0 # 10 VAL HA 137 4.314 62.103 7.948 0 U -1.165e+03 0.00e+00 - 0 1362 715 37 0 # 10 VAL HA 138 4.314 62.103 2.465 0 U -1.046e+03 0.00e+00 - 0 1362 715 1393 0 # 10 VAL HA 139 4.347 55.565 1.527 0 U -2.960e+03 0.00e+00 - 0 1330 796 1425 0 # 43 LYS HA 140 4.347 55.565 1.363 0 U -2.611e+03 0.00e+00 - 0 1330 796 1541 0 # 43 LYS HA 141 4.347 55.565 8.271 0 U -8.862e+03 0.00e+00 - 0 1330 796 13 0 # 43 LYS HA 142 5.014 53.821 3.794 0 U -8.987e+03 0.00e+00 - 0 1619 741 1458 0 # 3 PHE HA 143 5.014 53.821 2.915 0 U -1.379e+03 0.00e+00 - 0 1619 741 1622 0 # 3 PHE HA 144 5.014 53.821 3.090 0 U -1.843e+03 0.00e+00 - 0 1619 741 1621 0 # 3 PHE HA 145 0.392 22.302 4.123 0 U 2.049e+03 0.00e+00 - 0 1554 1552 1344 0 # 45 VAL HG1 146 0.392 22.302 1.695 0 U 1.821e+03 0.00e+00 - 0 1554 1552 1388 0 # 45 VAL HG1 147 3.786 50.760 5.014 0 U -6.628e+03 0.00e+00 - 0 1458 1457 1619 0 # 4 PRO HD 148 3.786 50.760 2.369 0 U -2.719e+03 0.00e+00 - 0 1458 1457 1455 0 # 4 PRO HD 149 3.786 50.760 2.901 0 U -2.226e+03 0.00e+00 - 0 1458 1457 1622 0 # 4 PRO HD 150 3.786 50.760 3.082 0 U -1.891e+03 0.00e+00 - 0 1458 1457 1621 0 # 4 PRO HD 151 3.786 50.760 1.692 0 U -2.246e+03 0.00e+00 - 0 1458 1457 1456 0 # 4 PRO HD 152 3.786 50.760 1.971 0 U -1.299e+03 0.00e+00 - 0 1458 1457 1453 0 # 4 PRO HD 153 1.815 33.338 2.130 0 U 3.676e+03 0.00e+00 - 0 1426 838 1580 0 # 53 GLU HB3 154 1.815 33.338 4.623 0 U 1.519e+03 0.00e+00 - 0 1426 838 1332 0 # 53 GLU HB3 155 1.815 33.338 8.530 0 U 6.113e+02 0.00e+00 - 0 1426 838 105 0 # 53 GLU HB3 156 2.903 39.851 2.538 0 U 2.272e+04 0.00e+00 - 0 1398 700 1422 0 # 29 ASP HB2 157 2.903 39.851 4.327 0 U 2.364e+03 0.00e+00 - 0 1398 700 1325 0 # 29 ASP HB2 158 3.564 44.363 4.515 0 U 1.861e+04 0.00e+00 - 0 1378 857 1375 0 # 5 GLY HA3 159 3.564 44.363 9.018 0 U 2.264e+03 0.00e+00 - 0 1378 857 115 0 # 5 GLY HA3 160 3.564 44.363 7.782 0 U 7.457e+02 0.00e+00 - 0 1378 857 43 0 # 5 GLY HA3 161 1.461 27.572 3.812 0 U 1.382e+03 0.00e+00 - 0 1629 1628 1623 0 # 2 ILE HG12 162 1.461 27.572 0.982 0 U 1.723e+04 0.00e+00 - 0 1629 1628 1630 0 # 2 ILE HG12 163 2.939 42.002 1.698 0 U 3.074e+03 0.00e+00 - 0 1615 1614 1613 0 # 56 LYS HE 164 0.792 21.004 1.891 0 U -2.916e+03 0.00e+00 - 0 1583 1581 1386 0 # 55 VAL HG1 165 0.792 21.004 8.289 0 U -9.838e+02 0.00e+00 - 0 0 0 0 0 # 55 VAL HG1 166 0.792 21.004 4.212 0 U -1.662e+03 0.00e+00 - 0 1583 1581 1337 0 # 55 VAL HG1 167 0.633 24.083 5.090 0 U 3.591e+03 0.00e+00 - 0 1551 1549 1326 0 # 44 LEU HD1 168 0.754 26.799 1.696 0 U 4.905e+02 0.00e+00 - 0 1488 1486 1432 0 # 19 ARG HG3 169 0.754 26.799 2.809 0 U 1.915e+03 0.00e+00 - 0 1488 1486 1490 0 # 19 ARG HG3 170 0.754 26.799 0.225 0 U 9.567e+03 0.00e+00 - 0 1488 1486 1487 0 # 19 ARG HG3 171 0.754 26.799 3.273 0 U 1.601e+03 0.00e+00 - 0 1488 1486 1343 0 # 19 ARG HG3 172 2.369 28.899 3.786 0 U 5.335e+03 0.00e+00 - 0 1455 1454 1458 0 # 4 PRO HG2 173 2.369 28.899 2.128 0 U 2.091e+03 0.00e+00 - 0 1455 1454 1419 0 # 4 PRO HG2 174 2.369 28.899 1.692 0 U 1.511e+04 0.00e+00 - 0 1455 1454 1456 0 # 4 PRO HG2 175 2.369 28.899 1.971 0 U 3.483e+03 0.00e+00 - 0 1455 1454 1453 0 # 4 PRO HG2 176 1.865 36.130 5.356 0 U 2.929e+03 0.00e+00 - 0 1395 842 1364 0 # 8 VAL HB 177 1.865 36.130 8.921 0 U 2.660e+03 0.00e+00 - 0 1395 842 101 0 # 8 VAL HB 178 4.515 44.363 3.564 0 U 1.827e+04 0.00e+00 - 0 1375 857 1378 0 # 5 GLY HA2 179 4.515 44.363 9.018 0 U 1.421e+03 0.00e+00 - 0 1375 857 115 0 # 5 GLY HA2 180 2.130 35.465 4.623 0 U 1.286e+03 0.00e+00 - 0 0 0 0 0 # 53 GLU HG 181 2.130 35.465 8.530 0 U 6.984e+02 0.00e+00 - 0 1580 1579 105 0 # 53 GLU HG 182 4.508 68.695 1.049 0 U -7.680e+03 0.00e+00 - 0 1392 822 1477 0 # 11 THR HB 183 3.917 57.816 2.814 0 U -3.885e+03 0.00e+00 - 0 1353 1484 1441 0 # 17 TYR HA 184 3.917 57.816 7.553 0 U -9.511e+02 0.00e+00 - 0 1353 1484 77 0 # 17 TYR HA 185 3.917 57.816 9.797 0 U -1.062e+03 0.00e+00 - 0 1353 1484 85 0 # 17 TYR HA 186 3.917 57.816 6.386 0 U -1.671e+03 0.00e+00 - 0 1353 1484 1674 0 # 17 TYR HA 187 1.718 32.350 4.620 0 U 9.378e+02 0.00e+00 - 0 1609 704 1607 0 # 56 LYS HB3 188 1.718 32.350 1.468 0 U 2.732e+03 0.00e+00 - 0 1609 704 1611 0 # 56 LYS HB3 189 1.718 32.350 1.819 0 U 3.804e+04 0.00e+00 - 0 1609 704 1608 0 # 56 LYS HB3 190 1.718 32.350 8.306 0 U 1.565e+03 0.00e+00 - 0 1609 704 31 0 # 56 LYS HB3 191 0.299 22.540 5.287 0 U 3.841e+03 0.00e+00 - 0 1577 1575 1366 0 # 52 LEU HD2 192 0.299 22.540 0.672 0 U 2.808e+03 0.00e+00 - 0 1577 1575 1576 0 # 52 LEU HD2 193 0.299 22.540 1.613 0 U 3.949e+03 0.00e+00 - 0 1577 1575 1573 0 # 52 LEU HD2 194 2.999 41.994 1.697 0 U 4.358e+03 0.00e+00 - 0 1545 1544 1543 0 # 43 LYS HE 195 1.859 32.382 8.447 0 U 9.080e+02 0.00e+00 - 0 1449 834 103 0 # 21 GLU HB 196 1.859 32.382 5.803 0 U 1.557e+03 0.00e+00 - 0 1449 834 1373 0 # 21 GLU HB 197 2.538 39.851 2.903 0 U 2.256e+04 0.00e+00 - 0 1422 700 1398 0 # 29 ASP HB3 198 2.538 39.851 4.327 0 U 1.898e+03 0.00e+00 - 0 1422 700 1325 0 # 29 ASP HB3 199 1.329 18.381 8.289 0 U -2.195e+03 0.00e+00 - 0 1389 680 79 0 # 54 ALA HB 200 1.329 18.381 8.787 0 U -6.186e+03 0.00e+00 - 0 1389 680 19 0 # 54 ALA HB 201 1.329 18.381 4.629 0 U -7.612e+03 0.00e+00 - 0 1389 680 1354 0 # 54 ALA HB 202 4.396 56.235 7.820 0 U -8.189e+02 0.00e+00 - 0 1369 784 75 0 # 51 GLU HA 203 4.396 56.235 2.495 0 U -3.976e+03 0.00e+00 - 0 1369 784 1417 0 # 51 GLU HA 204 4.396 56.235 2.369 0 U -3.891e+03 0.00e+00 - 0 1369 784 1571 0 # 51 GLU HA 205 5.148 54.669 1.771 0 U -1.656e+03 0.00e+00 - 0 1350 764 1438 0 # 31 LYS HA 206 5.148 54.669 8.088 0 U -3.613e+03 0.00e+00 - 0 0 0 0 0 # 31 LYS HA 207 5.148 54.669 1.383 0 U -2.181e+03 0.00e+00 - 0 1350 764 1518 0 # 31 LYS HA 208 5.148 54.669 9.275 0 U -4.851e+03 0.00e+00 - 0 1350 764 67 0 # 31 LYS HA 209 5.148 54.669 1.569 0 U -3.556e+03 0.00e+00 - 0 1350 764 1409 0 # 31 LYS HA 210 5.148 54.669 1.254 0 U -2.050e+03 0.00e+00 - 0 1350 764 1517 0 # 31 LYS HA 211 0.887 47.265 0.299 0 U 2.060e+03 0.00e+00 - 0 1446 850 1577 0 # 52 LEU HB3 212 0.887 47.265 5.287 0 U 1.650e+03 0.00e+00 - 0 1446 850 1366 0 # 52 LEU HB3 213 0.887 47.265 1.757 0 U 1.075e+04 0.00e+00 - 0 1446 850 1416 0 # 52 LEU HB3 214 0.887 47.265 7.301 0 U 6.170e+02 0.00e+00 - 0 1446 850 111 0 # 52 LEU HB3 215 0.887 47.265 8.530 0 U 6.127e+02 0.00e+00 - 0 1446 850 105 0 # 52 LEU HB3 216 2.128 31.028 2.369 0 U 2.720e+03 0.00e+00 - 0 0 0 0 0 # 4 PRO HB2 217 2.128 31.028 3.853 0 U 3.150e+03 0.00e+00 - 0 0 0 0 0 # 4 PRO HB2 218 2.128 31.028 1.971 0 U 1.568e+04 0.00e+00 - 0 1419 1452 1453 0 # 4 PRO HB2 219 3.477 29.988 3.245 0 U 1.527e+04 0.00e+00 - 0 1652 781 1653 0 # 41 TRP HB2 220 3.477 29.988 7.971 0 U 1.469e+03 0.00e+00 - 0 1652 781 71 0 # 41 TRP HB2 221 3.477 29.988 4.734 0 U 1.644e+03 0.00e+00 - 0 1652 781 1646 0 # 41 TRP HB2 222 3.477 29.988 7.519 0 U 7.598e+02 0.00e+00 - 0 1652 781 1707 0 # 41 TRP HB2 223 5.287 52.587 0.299 0 U -4.397e+03 0.00e+00 - 0 1366 849 1577 0 # 52 LEU HA 224 5.287 52.587 0.887 0 U -2.394e+03 0.00e+00 - 0 1366 849 1446 0 # 52 LEU HA 225 5.287 52.587 1.757 0 U -9.965e+02 0.00e+00 - 0 1366 849 1416 0 # 52 LEU HA 226 5.287 52.587 0.672 0 U -6.453e+02 0.00e+00 - 0 1366 849 1576 0 # 52 LEU HA 227 5.287 52.587 7.301 0 U -6.684e+02 0.00e+00 - 0 1366 849 111 0 # 52 LEU HA 228 5.287 52.587 8.530 0 U -5.615e+03 0.00e+00 - 0 1366 849 105 0 # 52 LEU HA 229 2.369 37.927 7.820 0 U 1.559e+03 0.00e+00 - 0 1571 1570 75 0 # 51 GLU HG 230 2.369 37.927 4.396 0 U 2.284e+03 0.00e+00 - 0 1571 1570 1369 0 # 51 GLU HG 231 1.634 36.014 4.347 0 U 1.221e+03 0.00e+00 - 0 1539 797 1330 0 # 43 LYS HB2 232 1.634 36.014 1.363 0 U 5.857e+03 0.00e+00 - 0 1539 797 1541 0 # 43 LYS HB2 233 1.634 36.014 8.383 0 U 8.040e+02 0.00e+00 - 0 1539 797 81 0 # 43 LYS HB2 234 0.424 20.839 0.932 0 U -7.987e+03 0.00e+00 - 0 1475 1474 1473 0 # 10 VAL HG2 235 0.424 20.839 4.314 0 U -1.863e+03 0.00e+00 - 0 1475 1474 1362 0 # 10 VAL HG2 236 0.424 20.839 7.948 0 U -2.558e+03 0.00e+00 - 0 1475 1474 37 0 # 10 VAL HG2 237 0.424 20.839 2.465 0 U -3.406e+03 0.00e+00 - 0 1475 1474 1393 0 # 10 VAL HG2 238 1.847 30.191 8.228 0 U 1.240e+03 0.00e+00 - 0 1443 758 59 0 # 60 GLU HB 239 1.847 30.191 4.178 0 U 1.471e+03 0.00e+00 - 0 1443 758 1358 0 # 60 GLU HB 240 1.757 47.265 0.299 0 U 8.211e+02 0.00e+00 - 0 1416 850 1577 0 # 52 LEU HB2 241 1.757 47.265 0.887 0 U 1.032e+04 0.00e+00 - 0 1416 850 1446 0 # 52 LEU HB2 242 1.757 47.265 5.287 0 U 9.449e+02 0.00e+00 - 0 1416 850 1366 0 # 52 LEU HB2 243 1.757 47.265 0.672 0 U 4.040e+03 0.00e+00 - 0 1416 850 1576 0 # 52 LEU HB2 244 1.757 47.265 7.301 0 U 1.127e+03 0.00e+00 - 0 1416 850 111 0 # 52 LEU HB2 245 1.757 47.265 1.613 0 U 2.174e+03 0.00e+00 - 0 1416 850 1573 0 # 52 LEU HB2 246 4.234 52.071 7.782 0 U -1.460e+03 0.00e+00 - 0 1363 726 43 0 # 6 ALA HA 247 4.234 52.071 1.031 0 U -6.354e+03 0.00e+00 - 0 1363 726 1394 0 # 6 ALA HA 248 4.234 52.071 8.528 0 U -6.306e+03 0.00e+00 - 0 1363 726 99 0 # 6 ALA HA 249 4.123 61.257 0.392 0 U -4.169e+03 0.00e+00 - 0 1344 654 1554 0 # 45 VAL HA 250 4.123 61.257 9.053 0 U -1.379e+03 0.00e+00 - 0 1344 654 5 0 # 45 VAL HA 251 4.123 61.257 1.695 0 U -1.572e+03 0.00e+00 - 0 1344 654 1388 0 # 45 VAL HA 252 4.123 61.257 0.631 0 U -3.971e+03 0.00e+00 - 0 1344 654 1555 0 # 45 VAL HA 253 4.123 61.257 8.178 0 U -8.396e+03 0.00e+00 - 0 1344 654 49 0 # 45 VAL HA 254 1.537 26.749 0.819 0 U 1.807e+03 0.00e+00 - 0 1600 1599 1604 0 # 59 LEU HG 255 1.537 26.749 8.238 0 U 1.030e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU HG 256 0.865 25.355 8.069 0 U 1.100e+03 0.00e+00 - 0 0 0 0 0 # 49 LEU HD1 257 0.865 25.355 1.722 0 U 3.574e+03 0.00e+00 - 0 1568 1566 1421 0 # 49 LEU HD1 258 3.867 62.312 4.099 0 U -1.677e+04 0.00e+00 - 0 1440 867 1411 0 # 50 SER HB3 259 3.867 62.312 7.858 0 U -1.923e+03 0.00e+00 - 0 1440 867 141 0 # 50 SER HB3 260 3.867 62.312 4.269 0 U -3.378e+03 0.00e+00 - 0 1440 867 1352 0 # 50 SER HB3 261 3.450 44.197 4.856 0 U 2.247e+03 0.00e+00 - 0 1413 720 1356 0 # 47 PHE HB2 262 3.450 44.197 9.253 0 U 1.861e+03 0.00e+00 - 0 1413 720 83 0 # 47 PHE HB2 263 3.450 44.197 2.398 0 U 1.350e+04 0.00e+00 - 0 1413 720 1442 0 # 47 PHE HB2 264 3.450 44.197 7.180 0 U 2.515e+03 0.00e+00 - 0 1413 720 1700 0 # 47 PHE HB2 265 3.450 44.197 8.910 0 U 5.480e+02 0.00e+00 - 0 1413 720 39 0 # 47 PHE HB2 266 5.211 61.843 3.789 0 U -1.253e+03 0.00e+00 - 0 1341 737 1387 0 # 46 THR HA 267 5.211 61.843 1.012 0 U -3.048e+03 0.00e+00 - 0 1341 737 1557 0 # 46 THR HA 268 5.211 61.843 8.910 0 U -6.121e+03 0.00e+00 - 0 1341 737 39 0 # 46 THR HA 269 5.211 61.843 8.178 0 U -9.241e+02 0.00e+00 - 0 1341 737 49 0 # 46 THR HA 270 1.387 27.175 0.737 0 U 3.642e+03 0.00e+00 - 0 1565 1564 1569 0 # 49 LEU HG 271 1.387 27.175 8.069 0 U 2.636e+03 0.00e+00 - 0 1565 1564 57 0 # 49 LEU HG 272 1.387 27.175 0.865 0 U 3.722e+03 0.00e+00 - 0 1565 1564 1568 0 # 49 LEU HG 273 1.387 27.175 3.799 0 U 9.790e+02 0.00e+00 - 0 1565 1564 1374 0 # 49 LEU HG 274 1.387 27.175 1.722 0 U 1.256e+03 0.00e+00 - 0 1565 1564 1421 0 # 49 LEU HG 275 0.768 25.803 1.836 0 U 2.131e+03 0.00e+00 - 0 1533 1530 1400 0 # 35 LEU HD2 276 0.536 22.781 2.196 0 U 6.090e+03 0.00e+00 - 0 1504 1502 1381 0 # 24 VAL HG1 277 0.536 22.781 3.823 0 U 6.830e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG1 278 1.999 31.968 8.850 0 U 1.340e+03 0.00e+00 - 0 1437 777 69 0 # 37 GLU HB3 279 1.999 31.968 4.830 0 U 1.855e+03 0.00e+00 - 0 1437 777 1349 0 # 37 GLU HB3 280 3.477 40.699 5.149 0 U 2.264e+03 0.00e+00 - 0 1410 659 1351 0 # 36 PHE HB2 281 3.477 40.699 8.850 0 U 7.457e+02 0.00e+00 - 0 1410 659 69 0 # 36 PHE HB2 282 3.477 40.699 2.884 0 U 1.463e+04 0.00e+00 - 0 1410 659 1439 0 # 36 PHE HB2 283 3.477 40.699 7.151 0 U 2.515e+03 0.00e+00 - 0 1410 659 1694 0 # 36 PHE HB2 284 0.849 17.472 1.478 0 U -6.704e+02 0.00e+00 - 0 1594 1593 1595 0 # 58 ILE HG2 285 0.849 17.472 1.800 0 U -4.243e+03 0.00e+00 - 0 1594 1593 1384 0 # 58 ILE HG2 286 0.849 17.472 4.095 0 U -2.400e+03 0.00e+00 - 0 1594 1593 1334 0 # 58 ILE HG2 287 3.282 43.327 1.708 0 U 2.227e+03 0.00e+00 - 0 1562 1561 1560 0 # 48 ARG HD2 288 3.282 43.327 2.134 0 U 6.874e+02 0.00e+00 - 0 1562 1561 1405 0 # 48 ARG HD2 289 3.282 43.327 1.900 0 U 2.245e+03 0.00e+00 - 0 1562 1561 1559 0 # 48 ARG HD2 290 1.830 30.633 9.253 0 U 1.660e+03 0.00e+00 - 0 1434 801 83 0 # 48 ARG HB3 291 1.830 30.633 4.671 0 U 5.225e+02 0.00e+00 - 0 1434 801 1346 0 # 48 ARG HB3 292 1.862 31.969 4.441 0 U 1.429e+03 0.00e+00 - 0 1407 1586 1348 0 # 57 PRO HB2 293 1.862 31.969 3.711 0 U 6.894e+02 0.00e+00 - 0 1407 1586 1591 0 # 57 PRO HB2 294 1.862 31.969 3.874 0 U 6.984e+02 0.00e+00 - 0 1407 1586 1590 0 # 57 PRO HB2 295 1.862 31.969 8.324 0 U 5.182e+02 0.00e+00 - 0 1407 1586 61 0 # 57 PRO HB2 296 1.891 33.682 0.792 0 U 4.818e+03 0.00e+00 - 0 1386 793 1583 0 # 55 VAL HB 297 1.891 33.682 4.212 0 U 1.875e+03 0.00e+00 - 0 1386 793 1337 0 # 55 VAL HB 298 1.891 33.682 0.671 0 U 4.687e+03 0.00e+00 - 0 1386 793 1584 0 # 55 VAL HB 299 5.308 49.517 8.386 0 U 7.374e+03 0.00e+00 - 0 1335 772 27 0 # 32 ALA HA 300 5.308 49.517 1.081 0 U 5.102e+03 0.00e+00 - 0 1335 772 1385 0 # 32 ALA HA 301 4.086 54.725 8.404 0 U -9.696e+02 0.00e+00 - 0 1638 1639 45 0 # 1 MET HA 302 4.086 54.725 2.440 0 U -5.250e+02 0.00e+00 - 0 1638 1639 1645 0 # 1 MET HA 303 3.696 50.670 4.620 0 U -3.462e+03 0.00e+00 - 0 1591 1589 1607 0 # 57 PRO HD3 304 3.696 50.670 2.025 0 U -1.699e+03 0.00e+00 - 0 1591 1589 1588 0 # 57 PRO HD3 305 3.696 50.670 3.853 0 U -2.140e+04 0.00e+00 - 0 1591 1589 1590 0 # 57 PRO HD3 306 1.900 28.169 2.134 0 U 1.218e+03 0.00e+00 - 0 1559 1558 1405 0 # 48 ARG HG2 307 1.900 28.169 9.253 0 U 1.226e+03 0.00e+00 - 0 1559 1558 83 0 # 48 ARG HG2 308 1.900 28.169 4.671 0 U 4.507e+02 0.00e+00 - 0 1559 1558 1346 0 # 48 ARG HG2 309 -0.102 21.395 4.137 0 U -2.623e+03 0.00e+00 - 0 1527 1525 1329 0 # 34 VAL HG1 310 -0.102 21.395 0.737 0 U -1.532e+03 0.00e+00 - 0 1527 1525 1526 0 # 34 VAL HG1 311 -0.102 21.395 1.825 0 U -1.679e+03 0.00e+00 - 0 1527 1525 1382 0 # 34 VAL HG1 312 1.420 27.138 5.035 0 U 8.743e+02 0.00e+00 - 0 1496 1495 1333 0 # 23 LEU HG 313 0.571 22.242 5.356 0 U 3.761e+03 0.00e+00 - 0 1463 1461 1364 0 # 8 VAL HG1 314 0.571 22.242 1.865 0 U 4.517e+03 0.00e+00 - 0 1463 1461 1395 0 # 8 VAL HG1 315 1.756 33.647 3.130 0 U 2.933e+03 0.00e+00 - 0 1431 854 1511 0 # 26 ARG HB 316 1.756 33.647 4.517 0 U 4.114e+03 0.00e+00 - 0 1431 854 1342 0 # 26 ARG HB 317 1.756 33.647 8.856 0 U 1.433e+03 0.00e+00 - 0 1431 854 41 0 # 26 ARG HB 318 1.756 33.647 7.284 0 U 1.370e+03 0.00e+00 - 0 1431 854 113 0 # 26 ARG HB 319 2.790 41.234 4.612 0 U 2.829e+03 0.00e+00 - 0 1404 846 1345 0 # 14 ASP HB2 320 2.790 41.234 7.555 0 U 1.473e+03 0.00e+00 - 0 1404 846 109 0 # 14 ASP HB2 321 2.790 41.234 2.459 0 U 2.105e+04 0.00e+00 - 0 1404 846 1433 0 # 14 ASP HB2 322 1.209 19.591 8.386 0 U -4.272e+03 0.00e+00 - 0 1383 696 27 0 # 33 ALA HB 323 1.209 19.591 9.380 0 U -1.385e+03 0.00e+00 - 0 1383 696 17 0 # 33 ALA HB 324 1.209 19.591 4.803 0 U -6.194e+03 0.00e+00 - 0 1383 696 1331 0 # 33 ALA HB 325 4.623 54.189 8.779 0 U -6.563e+03 0.00e+00 - 0 1332 837 19 0 # 53 GLU HA 326 2.901 39.219 5.014 0 U 2.284e+03 0.00e+00 - 0 1622 742 1619 0 # 3 PHE HB3 327 2.901 39.219 3.786 0 U 3.379e+03 0.00e+00 - 0 1622 742 1458 0 # 3 PHE HB3 328 2.901 39.219 6.737 0 U 1.298e+03 0.00e+00 - 0 1622 742 51 0 # 3 PHE HB3 329 2.901 39.219 3.082 0 U 2.179e+04 0.00e+00 - 0 1622 742 1621 0 # 3 PHE HB3 330 2.901 39.219 7.152 0 U 1.591e+03 0.00e+00 - 0 1622 742 1688 0 # 3 PHE HB3 331 2.025 27.150 4.441 0 U 1.175e+03 0.00e+00 - 0 1588 1587 1348 0 # 57 PRO HG 332 2.025 27.150 1.862 0 U 1.577e+04 0.00e+00 - 0 1588 1587 1407 0 # 57 PRO HG 333 2.025 27.150 3.696 0 U 4.085e+03 0.00e+00 - 0 1588 1587 1591 0 # 57 PRO HG 334 2.025 27.150 2.271 0 U 5.761e+03 0.00e+00 - 0 1588 1587 1436 0 # 57 PRO HG 335 2.025 27.150 3.853 0 U 4.756e+03 0.00e+00 - 0 1588 1587 1590 0 # 57 PRO HG 336 2.004 36.351 2.285 0 U 1.586e+04 0.00e+00 - 0 1493 1491 1492 0 # 21 GLU HG3 337 2.004 36.351 5.803 0 U 9.506e+02 0.00e+00 - 0 1493 1491 1373 0 # 21 GLU HG3 338 1.126 21.022 5.065 0 U -2.451e+03 0.00e+00 - 0 1460 1459 1367 0 # 7 THR HG2 339 1.126 21.022 3.995 0 U -2.121e+03 0.00e+00 - 0 1460 1459 1396 0 # 7 THR HG2 340 3.754 63.991 4.556 0 U -3.601e+03 0.00e+00 - 0 1428 810 1336 0 # 28 SER HB 341 3.754 63.991 8.781 0 U -9.724e+02 0.00e+00 - 0 1428 810 89 0 # 28 SER HB 342 1.836 45.035 1.078 0 U 1.372e+04 0.00e+00 - 0 1400 667 1424 0 # 35 LEU HB2 343 1.836 45.035 4.786 0 U 1.427e+03 0.00e+00 - 0 1400 667 1327 0 # 35 LEU HB2 344 1.836 45.035 8.654 0 U 2.077e+03 0.00e+00 - 0 1400 667 11 0 # 35 LEU HB2 345 1.836 45.035 1.239 0 U 4.403e+03 0.00e+00 - 0 1400 667 1529 0 # 35 LEU HB2 346 1.836 45.035 9.276 0 U 5.345e+02 0.00e+00 - 0 1400 667 7 0 # 35 LEU HB2 347 3.404 45.091 7.980 0 U 3.166e+03 0.00e+00 - 0 1380 863 91 0 # 22 GLY HA3 348 3.404 45.091 4.602 0 U 1.650e+04 0.00e+00 - 0 1380 863 1377 0 # 22 GLY HA3 349 3.404 45.091 8.837 0 U 1.221e+03 0.00e+00 - 0 1380 863 139 0 # 22 GLY HA3 350 4.525 61.475 6.705 0 U -3.326e+03 0.00e+00 - 0 0 0 0 0 # 11 THR HA 351 4.525 61.475 9.010 0 U -9.099e+02 0.00e+00 - 0 1361 821 97 0 # 11 THR HA 352 4.525 61.475 1.049 0 U -4.862e+03 0.00e+00 - 0 1361 821 1477 0 # 11 THR HA 353 4.137 61.254 9.380 0 U -1.187e+03 0.00e+00 - 0 1329 675 17 0 # 34 VAL HA 354 4.137 61.254 -0.102 0 U -2.884e+03 0.00e+00 - 0 1329 675 1527 0 # 34 VAL HA 355 4.137 61.254 8.654 0 U -6.949e+03 0.00e+00 - 0 1329 675 11 0 # 34 VAL HA 356 4.137 61.254 0.737 0 U -4.249e+03 0.00e+00 - 0 1329 675 1526 0 # 34 VAL HA 357 4.137 61.254 1.825 0 U -1.393e+03 0.00e+00 - 0 1329 675 1382 0 # 34 VAL HA 358 0.589 18.385 1.671 0 U -5.101e+03 0.00e+00 - 0 1631 1627 1626 0 # 2 ILE HG2 359 0.589 18.385 3.812 0 U -3.840e+03 0.00e+00 - 0 1631 1627 1623 0 # 2 ILE HG2 360 0.589 18.385 1.461 0 U -1.528e+03 0.00e+00 - 0 1631 1627 1629 0 # 2 ILE HG2 361 4.007 46.389 8.852 0 U 1.838e+03 0.00e+00 - 0 1617 860 121 0 # 39 GLY HA3 362 4.007 46.389 3.713 0 U 2.066e+04 0.00e+00 - 0 1617 860 1616 0 # 39 GLY HA3 363 4.007 46.389 8.621 0 U 1.553e+03 0.00e+00 - 0 1617 860 1656 0 # 39 GLY HA3 364 2.809 43.320 1.696 0 U 2.953e+03 0.00e+00 - 0 1490 1489 1432 0 # 19 ARG HD 365 2.809 43.320 0.754 0 U 3.841e+03 0.00e+00 - 0 1490 1489 1488 0 # 19 ARG HD 366 2.809 43.320 0.225 0 U 3.875e+03 0.00e+00 - 0 1490 1489 1487 0 # 19 ARG HD 367 2.809 43.320 3.273 0 U 1.631e+03 0.00e+00 - 0 1490 1489 1343 0 # 19 ARG HD 368 2.809 43.320 1.846 0 U 2.985e+03 0.00e+00 - 0 1490 1489 1403 0 # 19 ARG HD 369 1.637 31.521 0.696 0 U 8.249e+03 0.00e+00 - 0 1397 708 1480 0 # 13 VAL HB 370 1.637 31.521 7.544 0 U 5.360e+02 0.00e+00 - 0 1397 708 109 0 # 13 VAL HB 371 1.637 31.521 2.231 0 U 3.886e+03 0.00e+00 - 0 1397 708 1368 0 # 13 VAL HB 372 1.637 31.521 7.956 0 U 2.023e+03 0.00e+00 - 0 1397 708 33 0 # 13 VAL HB 373 1.527 36.014 4.347 0 U 1.302e+03 0.00e+00 - 0 1425 797 1330 0 # 43 LYS HB3 374 1.527 36.014 1.363 0 U 8.102e+03 0.00e+00 - 0 1425 797 1541 0 # 43 LYS HB3 375 1.527 36.014 8.383 0 U 7.768e+02 0.00e+00 - 0 1425 797 81 0 # 43 LYS HB3 376 4.602 45.091 7.980 0 U 3.818e+03 0.00e+00 - 0 1377 863 91 0 # 22 GLY HA2 377 4.602 45.091 3.404 0 U 1.804e+04 0.00e+00 - 0 1377 863 1380 0 # 22 GLY HA2 378 4.178 56.036 2.137 0 U -1.150e+03 0.00e+00 - 0 1358 757 1606 0 # 60 GLU HA 379 4.178 56.036 1.862 0 U -3.430e+03 0.00e+00 - 0 1358 757 1443 0 # 60 GLU HA 380 4.178 56.036 8.228 0 U -1.917e+03 0.00e+00 - 0 1358 757 59 0 # 60 GLU HA 381 4.178 56.036 8.468 0 U -1.066e+03 0.00e+00 - 0 1358 757 87 0 # 60 GLU HA 382 5.090 53.413 0.644 0 U -3.647e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU HA 383 5.090 53.413 9.053 0 U -6.748e+03 0.00e+00 - 0 1326 670 5 0 # 44 LEU HA 384 5.090 53.413 1.659 0 U -1.303e+03 0.00e+00 - 0 1326 670 1399 0 # 44 LEU HA 385 1.580 28.920 2.898 0 U 1.398e+03 0.00e+00 - 0 1521 1519 1523 0 # 31 LYS HD3 386 1.580 28.920 1.233 0 U 2.441e+03 0.00e+00 - 0 1521 1519 1517 0 # 31 LYS HD3 387 0.225 26.799 0.754 0 U 6.685e+03 0.00e+00 - 0 1487 1486 1488 0 # 19 ARG HG2 388 0.225 26.799 2.809 0 U 1.714e+03 0.00e+00 - 0 1487 1486 1490 0 # 19 ARG HG2 389 1.031 18.634 4.234 0 U -5.455e+03 0.00e+00 - 0 1394 727 1363 0 # 6 ALA HB 390 1.031 18.634 7.782 0 U -4.573e+03 0.00e+00 - 0 1394 727 43 0 # 6 ALA HB 391 1.031 18.634 8.528 0 U -2.118e+03 0.00e+00 - 0 1394 727 99 0 # 6 ALA HB 392 3.799 58.572 0.725 0 U -5.953e+03 0.00e+00 - 0 1374 753 1569 0 # 49 LEU HA 393 3.799 58.572 7.858 0 U -1.035e+03 0.00e+00 - 0 1374 753 141 0 # 49 LEU HA 394 3.799 58.572 8.069 0 U -1.566e+03 0.00e+00 - 0 1374 753 57 0 # 49 LEU HA 395 3.799 58.572 0.865 0 U -6.834e+02 0.00e+00 - 0 1374 753 1568 0 # 49 LEU HA 396 3.799 58.572 1.472 0 U -3.233e+03 0.00e+00 - 0 1374 753 1450 0 # 49 LEU HA 397 4.949 53.394 8.383 0 U -5.969e+03 0.00e+00 - 0 1355 1536 81 0 # 42 ASP HA 398 1.282 26.697 0.633 0 U 1.177e+03 0.00e+00 - 0 1547 1546 1551 0 # 44 LEU HG 399 1.282 26.697 5.090 0 U 1.081e+03 0.00e+00 - 0 1547 1546 1326 0 # 44 LEU HG 400 1.282 26.697 8.271 0 U 7.638e+02 0.00e+00 - 0 1547 1546 13 0 # 44 LEU HG 401 1.282 26.697 1.659 0 U 5.191e+03 0.00e+00 - 0 1547 1546 1399 0 # 44 LEU HG 402 1.383 24.935 5.148 0 U 1.120e+03 0.00e+00 - 0 1518 1516 1350 0 # 31 LYS HG3 403 1.926 34.529 0.693 0 U 5.415e+03 0.00e+00 - 0 1391 724 1514 0 # 27 VAL HB 404 1.926 34.529 4.813 0 U 1.449e+03 0.00e+00 - 0 1391 724 1359 0 # 27 VAL HB 405 1.926 34.529 0.882 0 U 5.448e+03 0.00e+00 - 0 1391 724 1515 0 # 27 VAL HB 406 3.867 63.893 2.369 0 U -5.910e+02 0.00e+00 - 0 1371 1451 1455 0 # 4 PRO HA 407 3.867 63.893 9.018 0 U -8.101e+03 0.00e+00 - 0 1371 1451 115 0 # 4 PRO HA 408 3.867 63.893 1.692 0 U -1.265e+03 0.00e+00 - 0 1371 1451 1456 0 # 4 PRO HA 409 3.867 63.893 1.971 0 U -1.709e+03 0.00e+00 - 0 1371 1451 1453 0 # 4 PRO HA 410 4.269 59.496 4.099 0 U -5.985e+03 0.00e+00 - 0 1352 866 1411 0 # 50 SER HA 411 4.269 59.496 3.867 0 U -5.013e+03 0.00e+00 - 0 1352 866 1440 0 # 50 SER HA 412 1.819 32.350 4.620 0 U 1.258e+03 0.00e+00 - 0 1608 704 1607 0 # 56 LYS HB2 413 1.819 32.350 3.696 0 U 5.388e+02 0.00e+00 - 0 1608 704 1591 0 # 56 LYS HB2 414 1.819 32.350 1.468 0 U 3.082e+03 0.00e+00 - 0 1608 704 1611 0 # 56 LYS HB2 415 1.819 32.350 8.306 0 U 1.465e+03 0.00e+00 - 0 1608 704 31 0 # 56 LYS HB2 416 0.672 26.725 0.299 0 U 5.279e+03 0.00e+00 - 0 1576 1574 1577 0 # 52 LEU HD1 417 0.672 26.725 5.287 0 U 4.592e+02 0.00e+00 - 0 1576 1574 1366 0 # 52 LEU HD1 418 0.672 26.725 1.757 0 U 2.595e+03 0.00e+00 - 0 1576 1574 1416 0 # 52 LEU HD1 419 0.672 26.725 1.590 0 U 1.861e+03 0.00e+00 - 0 1576 1574 1573 0 # 52 LEU HD1 420 0.882 20.998 4.813 0 U -2.522e+03 0.00e+00 - 0 1515 1513 1359 0 # 27 VAL HG1 421 0.882 20.998 1.926 0 U -3.772e+03 0.00e+00 - 0 1515 1513 1391 0 # 27 VAL HG1 422 2.732 45.096 4.683 0 U 1.017e+03 0.00e+00 - 0 1481 750 1339 0 # 15 ASP HB2 423 2.732 45.096 2.579 0 U 1.165e+04 0.00e+00 - 0 1481 750 1429 0 # 15 ASP HB2 424 2.732 45.096 7.668 0 U 1.619e+03 0.00e+00 - 0 1481 750 55 0 # 15 ASP HB2 425 2.693 39.350 7.390 0 U 8.895e+02 0.00e+00 - 0 1448 769 1661 0 # 38 ASN HB3 426 2.693 39.350 4.811 0 U 1.926e+03 0.00e+00 - 0 1448 769 1372 0 # 38 ASN HB3 427 1.722 40.688 7.858 0 U 9.549e+02 0.00e+00 - 0 1421 754 141 0 # 49 LEU HB2 428 1.722 40.688 8.069 0 U 1.963e+03 0.00e+00 - 0 1421 754 57 0 # 49 LEU HB2 429 1.722 40.688 0.865 0 U 2.849e+03 0.00e+00 - 0 1421 754 1568 0 # 49 LEU HB2 430 1.722 40.688 3.799 0 U 1.406e+03 0.00e+00 - 0 1421 754 1374 0 # 49 LEU HB2 431 1.722 40.688 1.472 0 U 1.523e+04 0.00e+00 - 0 1421 754 1450 0 # 49 LEU HB2 432 1.695 35.267 0.392 0 U 4.381e+03 0.00e+00 - 0 1388 655 1554 0 # 45 VAL HB 433 1.695 35.267 4.123 0 U 1.022e+03 0.00e+00 - 0 1388 655 1344 0 # 45 VAL HB 434 1.695 35.267 9.066 0 U 1.678e+03 0.00e+00 - 0 1388 655 5 0 # 45 VAL HB 435 1.695 35.267 0.631 0 U 4.023e+03 0.00e+00 - 0 1388 655 1555 0 # 45 VAL HB 436 2.231 62.567 0.696 0 U -2.936e+03 0.00e+00 - 0 1368 707 1480 0 # 13 VAL HA 437 2.231 62.567 7.544 0 U -7.045e+02 0.00e+00 - 0 1368 707 109 0 # 13 VAL HA 438 2.231 62.567 1.637 0 U -1.920e+03 0.00e+00 - 0 1368 707 1397 0 # 13 VAL HA 439 2.231 62.567 7.956 0 U -1.556e+03 0.00e+00 - 0 1368 707 33 0 # 13 VAL HA 440 1.613 25.805 0.299 0 U 2.668e+03 0.00e+00 - 0 1573 1572 1577 0 # 52 LEU HG 441 1.613 25.805 0.887 0 U 5.303e+02 0.00e+00 - 0 1573 1572 1446 0 # 52 LEU HG 442 1.613 25.805 5.287 0 U 4.862e+02 0.00e+00 - 0 1573 1572 1366 0 # 52 LEU HG 443 1.613 25.805 0.672 0 U 8.653e+02 0.00e+00 - 0 1573 1572 1576 0 # 52 LEU HG 444 1.613 25.805 7.301 0 U 4.926e+02 0.00e+00 - 0 1573 1572 111 0 # 52 LEU HG 445 1.363 24.750 4.347 0 U 1.376e+03 0.00e+00 - 0 1541 1540 1330 0 # 43 LYS HG 446 1.049 22.263 9.010 0 U 1.205e+03 0.00e+00 - 0 1477 1476 97 0 # 11 THR HG2 447 2.660 39.390 6.950 0 U 1.485e+03 0.00e+00 - 0 1445 734 1702 0 # 20 PHE HB3 448 2.660 39.390 8.447 0 U 1.056e+03 0.00e+00 - 0 1445 734 103 0 # 20 PHE HB3 449 2.660 39.390 8.924 0 U 1.204e+03 0.00e+00 - 0 1445 734 47 0 # 20 PHE HB3 450 2.660 39.390 4.378 0 U 1.565e+03 0.00e+00 - 0 1445 734 1365 0 # 20 PHE HB3 451 2.660 39.390 3.388 0 U 1.107e+04 0.00e+00 - 0 1445 734 1415 0 # 20 PHE HB3 452 2.183 30.662 1.705 0 U 1.570e+04 0.00e+00 - 0 1418 663 1447 0 # 25 GLN HB2 453 2.183 30.662 9.648 0 U 9.108e+02 0.00e+00 - 0 1418 663 9 0 # 25 GLN HB2 454 2.183 30.662 7.284 0 U 4.492e+02 0.00e+00 - 0 1418 663 113 0 # 25 GLN HB2 455 2.183 30.662 4.417 0 U 2.392e+03 0.00e+00 - 0 1418 663 1370 0 # 25 GLN HB2 456 2.760 38.482 4.702 0 U 2.341e+03 0.00e+00 - 0 1651 1649 1648 0 # 40 ASN HB3 457 4.378 58.661 8.447 0 U -6.989e+03 0.00e+00 - 0 1365 733 103 0 # 20 PHE HA 458 4.378 58.661 2.660 0 U -2.076e+03 0.00e+00 - 0 1365 733 1445 0 # 20 PHE HA 459 4.378 58.661 3.388 0 U -6.995e+02 0.00e+00 - 0 1365 733 1415 0 # 20 PHE HA 460 2.547 42.446 4.949 0 U 2.318e+03 0.00e+00 - 0 1538 1537 1355 0 # 42 ASP HB3 461 2.547 42.446 7.932 0 U 6.613e+02 0.00e+00 - 0 1538 1537 1654 0 # 42 ASP HB3 462 2.547 42.446 8.383 0 U 7.849e+02 0.00e+00 - 0 1538 1537 81 0 # 42 ASP HB3 463 1.445 27.098 3.130 0 U 2.003e+03 0.00e+00 - 0 1509 1507 1511 0 # 26 ARG HG3 464 1.445 27.098 4.517 0 U 5.445e+02 0.00e+00 - 0 1509 1507 1342 0 # 26 ARG HG3 465 1.445 27.098 1.756 0 U 3.323e+03 0.00e+00 - 0 1509 1507 1431 0 # 26 ARG HG3 466 1.445 27.098 7.284 0 U 5.672e+02 0.00e+00 - 0 1509 1507 113 0 # 26 ARG HG3 467 2.398 44.197 4.856 0 U 1.354e+03 0.00e+00 - 0 1442 720 1356 0 # 47 PHE HB3 468 2.398 44.197 9.253 0 U 1.252e+03 0.00e+00 - 0 1442 720 83 0 # 47 PHE HB3 469 2.398 44.197 3.450 0 U 1.126e+04 0.00e+00 - 0 1442 720 1413 0 # 47 PHE HB3 470 2.398 44.197 7.180 0 U 2.708e+03 0.00e+00 - 0 1442 720 1700 0 # 47 PHE HB3 471 2.398 44.197 8.910 0 U 1.429e+03 0.00e+00 - 0 1442 720 39 0 # 47 PHE HB3 472 3.388 39.390 6.950 0 U 6.995e+02 0.00e+00 - 0 1415 734 1702 0 # 20 PHE HB2 473 3.388 39.390 8.924 0 U 1.906e+03 0.00e+00 - 0 1415 734 47 0 # 20 PHE HB2 474 3.388 39.390 2.660 0 U 1.078e+04 0.00e+00 - 0 1415 734 1445 0 # 20 PHE HB2 475 3.388 39.390 4.378 0 U 6.462e+02 0.00e+00 - 0 1415 734 1365 0 # 20 PHE HB2 476 3.273 59.502 1.682 0 U -3.056e+03 0.00e+00 - 0 1343 872 1432 0 # 19 ARG HA 477 3.273 59.502 0.754 0 U -1.877e+03 0.00e+00 - 0 1343 872 1488 0 # 19 ARG HA 478 3.273 59.502 0.225 0 U -8.029e+02 0.00e+00 - 0 1343 872 1487 0 # 19 ARG HA 479 3.273 59.502 8.924 0 U -6.212e+02 0.00e+00 - 0 1343 872 47 0 # 19 ARG HA 480 3.273 59.502 8.454 0 U -4.828e+03 0.00e+00 - 0 1343 872 93 0 # 19 ARG HA 481 3.273 59.502 1.833 0 U -1.707e+03 0.00e+00 - 0 1343 872 1403 0 # 19 ARG HA 482 2.249 35.889 8.850 0 U 1.135e+03 0.00e+00 - 0 1535 1534 69 0 # 37 GLU HG 483 2.249 35.889 4.830 0 U 1.784e+03 0.00e+00 - 0 1535 1534 1349 0 # 37 GLU HG 484 2.221 34.420 1.705 0 U 4.704e+03 0.00e+00 - 0 1506 1505 1447 0 # 25 GLN HG 485 2.221 34.420 6.586 0 U 1.623e+03 0.00e+00 - 0 1506 1505 1667 0 # 25 GLN HG 486 2.221 34.420 9.648 0 U 8.810e+02 0.00e+00 - 0 1506 1505 9 0 # 25 GLN HG 487 2.221 34.420 4.417 0 U 1.252e+03 0.00e+00 - 0 1506 1505 1370 0 # 25 GLN HG 488 3.089 43.305 7.355 0 U 1.286e+03 0.00e+00 - 0 1471 1469 1714 0 # 9 ARG HD3 489 2.884 40.699 5.149 0 U 1.497e+03 0.00e+00 - 0 1439 659 1351 0 # 36 PHE HB3 490 2.884 40.699 3.477 0 U 1.314e+04 0.00e+00 - 0 1439 659 1410 0 # 36 PHE HB3 491 2.884 40.699 9.276 0 U 1.443e+03 0.00e+00 - 0 1439 659 7 0 # 36 PHE HB3 492 2.884 40.699 7.151 0 U 2.479e+03 0.00e+00 - 0 1439 659 1694 0 # 36 PHE HB3 493 2.624 42.446 4.949 0 U 2.020e+03 0.00e+00 - 0 1412 1537 1355 0 # 42 ASP HB2 494 2.624 42.446 7.932 0 U 6.361e+02 0.00e+00 - 0 1412 1537 1654 0 # 42 ASP HB2 495 2.624 42.446 8.383 0 U 8.251e+02 0.00e+00 - 0 1412 1537 81 0 # 42 ASP HB2 496 5.469 52.542 8.921 0 U -1.287e+03 0.00e+00 - 0 1340 829 101 0 # 9 ARG HA 497 5.469 52.542 7.948 0 U -4.641e+03 0.00e+00 - 0 1340 829 37 0 # 9 ARG HA 498 1.170 27.177 1.478 0 U 2.436e+04 0.00e+00 - 0 1596 1592 1595 0 # 58 ILE HG13 499 1.170 27.177 1.800 0 U 7.336e+02 0.00e+00 - 0 1596 1592 1384 0 # 58 ILE HG13 500 1.170 27.177 4.095 0 U 6.864e+02 0.00e+00 - 0 1596 1592 1334 0 # 58 ILE HG13 501 1.170 27.177 8.324 0 U 7.015e+02 0.00e+00 - 0 1596 1592 61 0 # 58 ILE HG13 502 0.746 23.178 4.786 0 U 5.962e+03 0.00e+00 - 0 1532 1531 1327 0 # 35 LEU HD1 503 0.746 23.178 1.239 0 U 5.922e+03 0.00e+00 - 0 1532 1531 1529 0 # 35 LEU HD1 504 0.789 24.480 9.150 0 U 5.914e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG2 505 0.789 24.480 2.196 0 U 5.930e+03 0.00e+00 - 0 1503 1501 1381 0 # 24 VAL HG2 506 0.789 24.480 3.823 0 U 4.596e+03 0.00e+00 - 0 1503 1501 1328 0 # 24 VAL HG2 507 1.306 26.955 7.355 0 U 5.985e+02 0.00e+00 - 0 1468 1466 1714 0 # 9 ARG HG3 508 1.306 26.955 5.469 0 U 7.879e+02 0.00e+00 - 0 1468 1466 1340 0 # 9 ARG HG3 509 2.271 31.969 4.441 0 U 3.459e+03 0.00e+00 - 0 1436 1586 1348 0 # 57 PRO HB3 510 2.271 31.969 1.862 0 U 1.691e+04 0.00e+00 - 0 1436 1586 1407 0 # 57 PRO HB3 511 2.271 31.969 2.025 0 U 4.982e+03 0.00e+00 - 0 1436 1586 1588 0 # 57 PRO HB3 512 2.271 31.969 3.853 0 U 7.045e+02 0.00e+00 - 0 1436 1586 1590 0 # 57 PRO HB3 513 2.271 31.969 8.324 0 U 5.850e+02 0.00e+00 - 0 1436 1586 61 0 # 57 PRO HB3 514 1.569 36.337 1.757 0 U 1.377e+04 0.00e+00 - 0 1409 765 1438 0 # 31 LYS HB3 515 1.569 36.337 8.088 0 U 5.054e+02 0.00e+00 - 0 1409 765 63 0 # 31 LYS HB3 516 1.569 36.337 5.148 0 U 1.779e+03 0.00e+00 - 0 1409 765 1350 0 # 31 LYS HB3 517 1.569 36.337 9.275 0 U 1.527e+03 0.00e+00 - 0 1409 765 67 0 # 31 LYS HB3 518 1.569 36.337 1.233 0 U 2.219e+03 0.00e+00 - 0 1409 765 1517 0 # 31 LYS HB3 519 2.026 33.215 4.086 0 U 9.847e+02 0.00e+00 - 0 1642 1640 1638 0 # 1 MET HB3 520 4.212 60.843 0.792 0 U -3.692e+03 0.00e+00 - 0 1337 792 1583 0 # 55 VAL HA 521 4.212 60.843 1.891 0 U -2.707e+03 0.00e+00 - 0 1337 792 1386 0 # 55 VAL HA 522 4.212 60.843 0.671 0 U -2.767e+03 0.00e+00 - 0 1337 792 1584 0 # 55 VAL HA 523 1.239 27.153 1.078 0 U 6.452e+03 0.00e+00 - 0 1529 1528 1424 0 # 35 LEU HG 524 1.239 27.153 4.786 0 U 6.623e+02 0.00e+00 - 0 1529 1528 1327 0 # 35 LEU HG 525 1.239 27.153 1.836 0 U 2.925e+03 0.00e+00 - 0 1529 1528 1400 0 # 35 LEU HG 526 0.789 24.515 5.035 0 U 4.892e+03 0.00e+00 - 0 1500 1498 1333 0 # 23 LEU HD 527 1.580 34.578 8.921 0 U 9.918e+02 0.00e+00 - 0 1465 830 101 0 # 9 ARG HB2 528 1.580 34.578 5.469 0 U 1.235e+03 0.00e+00 - 0 1465 830 1340 0 # 9 ARG HB2 529 2.459 41.234 4.612 0 U 1.864e+03 0.00e+00 - 0 1433 846 1345 0 # 14 ASP HB3 530 2.459 41.234 7.555 0 U 2.676e+03 0.00e+00 - 0 1433 846 109 0 # 14 ASP HB3 531 2.459 41.234 2.790 0 U 1.923e+04 0.00e+00 - 0 1433 846 1404 0 # 14 ASP HB3 532 1.564 42.237 4.330 0 U 1.678e+03 0.00e+00 - 0 1406 688 1347 0 # 59 LEU HB2 533 1.081 22.338 8.386 0 U 1.402e+03 0.00e+00 - 0 1385 773 27 0 # 32 ALA HB 534 1.081 22.338 5.308 0 U 6.098e+03 0.00e+00 - 0 1385 773 1335 0 # 32 ALA HB 535 1.081 22.338 9.275 0 U 1.949e+03 0.00e+00 - 0 1385 773 67 0 # 32 ALA HB 536 4.095 61.100 1.478 0 U -7.888e+02 0.00e+00 - 0 1334 761 1595 0 # 58 ILE HA 537 4.095 61.100 1.800 0 U -1.965e+03 0.00e+00 - 0 1334 761 1384 0 # 58 ILE HA 538 4.095 61.100 8.238 0 U -7.646e+03 0.00e+00 - 0 1334 761 23 0 # 58 ILE HA 539 4.095 61.100 1.170 0 U -7.266e+02 0.00e+00 - 0 1334 761 1596 0 # 58 ILE HA 540 3.853 50.670 4.620 0 U -4.135e+03 0.00e+00 - 0 1590 1589 1607 0 # 57 PRO HD2 541 3.853 50.670 3.696 0 U -1.704e+04 0.00e+00 - 0 1590 1589 1591 0 # 57 PRO HD2 542 3.853 50.670 2.025 0 U -2.856e+03 0.00e+00 - 0 1590 1589 1588 0 # 57 PRO HD2 543 0.737 22.784 9.380 0 U 2.196e+03 0.00e+00 - 0 1526 1524 17 0 # 34 VAL HG2 544 0.737 22.784 -0.102 0 U 8.488e+03 0.00e+00 - 0 1526 1524 1527 0 # 34 VAL HG2 545 0.737 22.784 4.137 0 U 3.869e+03 0.00e+00 - 0 1526 1524 1329 0 # 34 VAL HG2 546 1.513 34.578 8.921 0 U 7.949e+02 0.00e+00 - 0 1430 830 101 0 # 9 ARG HB3 547 1.513 34.578 7.948 0 U 5.850e+02 0.00e+00 - 0 1430 830 37 0 # 9 ARG HB3 548 1.513 34.578 5.469 0 U 1.583e+03 0.00e+00 - 0 1430 830 1340 0 # 9 ARG HB3 549 1.846 27.991 0.754 0 U 4.940e+02 0.00e+00 - 0 1403 873 1488 0 # 19 ARG HB2 550 1.846 27.991 2.809 0 U 1.316e+03 0.00e+00 - 0 1403 873 1490 0 # 19 ARG HB2 551 1.846 27.991 3.273 0 U 9.535e+02 0.00e+00 - 0 1403 873 1343 0 # 19 ARG HB2 552 1.825 34.022 9.380 0 U 2.628e+03 0.00e+00 - 0 1382 676 17 0 # 34 VAL HB 553 1.825 34.022 -0.102 0 U 4.017e+03 0.00e+00 - 0 1382 676 1527 0 # 34 VAL HB 554 1.825 34.022 4.137 0 U 1.029e+03 0.00e+00 - 0 1382 676 1329 0 # 34 VAL HB 555 1.825 34.022 0.737 0 U 4.267e+03 0.00e+00 - 0 1382 676 1526 0 # 34 VAL HB 556 0.644 12.705 3.812 0 U -2.422e+03 0.00e+00 - 0 1633 1632 1623 0 # 2 ILE HD1 557 0.644 12.705 1.461 0 U -3.840e+03 0.00e+00 - 0 1633 1632 1629 0 # 2 ILE HD1 558 0.644 12.705 0.982 0 U -3.505e+03 0.00e+00 - 0 1633 1632 1630 0 # 2 ILE HD1 559 3.082 39.219 5.014 0 U 3.074e+03 0.00e+00 - 0 1621 742 1619 0 # 3 PHE HB2 560 3.082 39.219 3.786 0 U 2.559e+03 0.00e+00 - 0 1621 742 1458 0 # 3 PHE HB2 561 3.082 39.219 2.901 0 U 2.111e+04 0.00e+00 - 0 1621 742 1622 0 # 3 PHE HB2 562 3.082 39.219 7.152 0 U 1.753e+03 0.00e+00 - 0 1621 742 1688 0 # 3 PHE HB2 563 0.631 20.996 4.123 0 U -2.900e+03 0.00e+00 - 0 1555 1553 1344 0 # 45 VAL HG2 564 0.631 20.996 9.053 0 U -1.269e+03 0.00e+00 - 0 1555 1553 5 0 # 45 VAL HG2 565 0.631 20.996 1.695 0 U -3.097e+03 0.00e+00 - 0 0 0 0 0 # 45 VAL HG2 566 2.898 41.982 1.233 0 U 5.871e+02 0.00e+00 - 0 1523 1522 1517 0 # 31 LYS HE 567 2.285 36.351 8.447 0 U 6.221e+02 0.00e+00 - 0 1492 1491 103 0 # 21 GLU HG2 568 2.285 36.351 2.004 0 U 1.529e+04 0.00e+00 - 0 1492 1491 1493 0 # 21 GLU HG2 569 2.285 36.351 5.803 0 U 5.587e+02 0.00e+00 - 0 1492 1491 1373 0 # 21 GLU HG2 570 1.396 45.451 5.035 0 U 1.858e+03 0.00e+00 - 0 1427 813 1333 0 # 23 LEU HB3 571 1.396 45.451 7.980 0 U 1.720e+03 0.00e+00 - 0 1427 813 91 0 # 23 LEU HB3 572 1.396 45.451 0.789 0 U 3.174e+03 0.00e+00 - 0 1427 813 1500 0 # 23 LEU HB3 573 1.659 43.359 5.090 0 U 1.631e+03 0.00e+00 - 0 1399 671 1326 0 # 44 LEU HB2 574 1.659 43.359 0.727 0 U 2.519e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU HB2 575 1.659 43.359 8.271 0 U 2.401e+03 0.00e+00 - 0 1399 671 13 0 # 44 LEU HB2 576 3.673 45.868 8.834 0 U 3.250e+03 0.00e+00 - 0 1379 651 1 0 # 30 GLY HA3 577 3.673 45.868 4.161 0 U 1.820e+04 0.00e+00 - 0 1379 651 1376 0 # 30 GLY HA3 578 3.974 59.454 2.697 0 U -1.492e+03 0.00e+00 - 0 1360 788 1444 0 # 18 TYR HA 579 3.974 59.454 6.920 0 U -3.418e+03 0.00e+00 - 0 1360 788 1670 0 # 18 TYR HA 580 3.974 59.454 7.568 0 U -1.371e+03 0.00e+00 - 0 1360 788 77 0 # 18 TYR HA 581 3.974 59.454 8.454 0 U -5.639e+03 0.00e+00 - 0 1360 788 93 0 # 18 TYR HA 582 3.823 63.893 9.150 0 U -2.030e+03 0.00e+00 - 0 1328 683 21 0 # 24 VAL HA 583 3.823 63.893 2.196 0 U -2.337e+03 0.00e+00 - 0 1328 683 1381 0 # 24 VAL HA 584 3.823 63.893 9.661 0 U -8.544e+03 0.00e+00 - 0 1328 683 9 0 # 24 VAL HA 585 3.823 63.893 0.536 0 U -4.612e+03 0.00e+00 - 0 1328 683 1504 0 # 24 VAL HA 586 0.982 27.572 1.671 0 U 9.677e+02 0.00e+00 - 0 1630 1628 1626 0 # 2 ILE HG13 587 0.982 27.572 3.812 0 U 1.483e+03 0.00e+00 - 0 1630 1628 1623 0 # 2 ILE HG13 588 0.982 27.572 1.461 0 U 1.673e+04 0.00e+00 - 0 1630 1628 1629 0 # 2 ILE HG13 589 3.713 46.389 4.007 0 U 1.909e+04 0.00e+00 - 0 1616 860 1617 0 # 39 GLY HA2 590 3.713 46.389 8.852 0 U 2.523e+03 0.00e+00 - 0 1616 860 121 0 # 39 GLY HA2 591 3.713 46.389 8.621 0 U 9.122e+02 0.00e+00 - 0 1616 860 1656 0 # 39 GLY HA2 592 0.671 20.113 1.891 0 U -4.902e+03 0.00e+00 - 0 1584 1582 1386 0 # 55 VAL HG2 593 0.671 20.113 8.289 0 U -3.669e+03 0.00e+00 - 0 1584 1582 79 0 # 55 VAL HG2 594 0.671 20.113 4.212 0 U -2.699e+03 0.00e+00 - 0 1584 1582 1337 0 # 55 VAL HG2 595 1.692 28.899 3.786 0 U 3.407e+03 0.00e+00 - 0 1456 1454 1458 0 # 4 PRO HG3 596 1.692 28.899 2.369 0 U 1.199e+04 0.00e+00 - 0 1456 1454 1455 0 # 4 PRO HG3 597 3.995 68.841 5.065 0 U -1.259e+03 0.00e+00 - 0 1396 826 1367 0 # 7 THR HB 598 3.995 68.841 1.126 0 U -6.555e+03 0.00e+00 - 0 1396 826 1460 0 # 7 THR HB 599 3.995 68.841 8.528 0 U -3.936e+03 0.00e+00 - 0 1396 826 99 0 # 7 THR HB 600 4.161 45.868 8.088 0 U 9.179e+02 0.00e+00 - 0 1376 651 63 0 # 30 GLY HA2 601 4.161 45.868 3.673 0 U 1.941e+04 0.00e+00 - 0 1376 651 1379 0 # 30 GLY HA2 602 4.161 45.868 8.834 0 U 2.262e+03 0.00e+00 - 0 1376 651 1 0 # 30 GLY HA2 603 3.797 65.658 8.588 0 U -1.644e+03 0.00e+00 - 0 1357 711 35 0 # 16 THR HA 604 3.797 65.658 9.797 0 U -6.144e+02 0.00e+00 - 0 1357 711 85 0 # 16 THR HA 605 3.797 65.658 0.634 0 U -3.305e+03 0.00e+00 - 0 1357 711 1483 0 # 16 THR HA 606 4.327 55.165 2.903 0 U -3.233e+03 0.00e+00 - 0 1325 699 1398 0 # 29 ASP HA 607 4.327 55.165 2.538 0 U -1.860e+03 0.00e+00 - 0 1325 699 1422 0 # 29 ASP HA 608 4.327 55.165 9.233 0 U -3.462e+03 0.00e+00 - 0 1325 699 29 0 # 29 ASP HA 609 4.327 55.165 8.834 0 U -2.619e+03 0.00e+00 - 0 1325 699 1 0 # 29 ASP HA 610 1.483 28.920 2.898 0 U 1.451e+03 0.00e+00 - 0 1520 1519 1523 0 # 31 LYS HD2 611 1.483 28.920 1.233 0 U 2.174e+03 0.00e+00 - 0 1520 1519 1517 0 # 31 LYS HD2 612 1.971 31.028 2.369 0 U 1.734e+03 0.00e+00 - 0 1453 1452 1455 0 # 4 PRO HB3 613 1.971 31.028 1.692 0 U 2.256e+03 0.00e+00 - 0 1453 1452 1456 0 # 4 PRO HB3 614 2.465 31.234 0.932 0 U 3.949e+03 0.00e+00 - 0 1393 716 1473 0 # 10 VAL HB 615 2.465 31.234 0.424 0 U 3.773e+03 0.00e+00 - 0 1393 716 1475 0 # 10 VAL HB 616 2.465 31.234 7.948 0 U 1.824e+03 0.00e+00 - 0 1393 716 37 0 # 10 VAL HB 617 5.803 53.843 1.859 0 U -3.817e+03 0.00e+00 - 0 1373 833 1449 0 # 21 GLU HA 618 5.803 53.843 8.447 0 U -1.231e+03 0.00e+00 - 0 1373 833 103 0 # 21 GLU HA 619 5.803 53.843 2.004 0 U -1.622e+03 0.00e+00 - 0 1373 833 1493 0 # 21 GLU HA 620 5.803 53.843 2.285 0 U -7.296e+02 0.00e+00 - 0 1373 833 1492 0 # 21 GLU HA 621 5.803 53.843 8.846 0 U -5.157e+03 0.00e+00 - 0 1373 833 139 0 # 21 GLU HA 622 4.629 52.493 1.329 0 U -5.125e+03 0.00e+00 - 0 1354 679 1389 0 # 54 ALA HA 623 4.629 52.493 8.289 0 U -7.078e+03 0.00e+00 - 0 1354 679 79 0 # 54 ALA HA 624 1.913 33.338 4.623 0 U 2.370e+03 0.00e+00 - 0 1578 838 1332 0 # 53 GLU HB2 625 1.913 33.338 8.530 0 U 7.788e+02 0.00e+00 - 0 1578 838 105 0 # 53 GLU HB2 626 1.913 33.338 8.794 0 U 5.573e+02 0.00e+00 - 0 1578 838 19 0 # 53 GLU HB2 627 1.233 24.935 5.148 0 U 1.636e+03 0.00e+00 - 0 1517 1516 1350 0 # 31 LYS HG2 628 1.233 24.935 2.898 0 U 6.783e+02 0.00e+00 - 0 1517 1516 1523 0 # 31 LYS HG2 629 0.634 21.003 3.797 0 U -1.826e+03 0.00e+00 - 0 1483 1482 1357 0 # 16 THR HG2 630 0.634 21.003 3.618 0 U -3.613e+03 0.00e+00 - 0 1483 1482 1390 0 # 16 THR HG2 631 1.472 40.688 7.858 0 U 5.132e+02 0.00e+00 - 0 1450 754 141 0 # 49 LEU HB3 632 1.472 40.688 8.069 0 U 1.034e+03 0.00e+00 - 0 1450 754 57 0 # 49 LEU HB3 633 1.472 40.688 3.799 0 U 2.210e+03 0.00e+00 - 0 1450 754 1374 0 # 49 LEU HB3 634 1.472 40.688 1.722 0 U 1.364e+04 0.00e+00 - 0 1450 754 1421 0 # 49 LEU HB3 635 1.264 43.359 0.633 0 U 2.441e+03 0.00e+00 - 0 1423 671 1551 0 # 44 LEU HB3 636 1.264 43.359 5.090 0 U 1.963e+03 0.00e+00 - 0 1423 671 1326 0 # 44 LEU HB3 637 1.264 43.359 0.727 0 U 3.395e+03 0.00e+00 - 0 1423 671 1550 0 # 44 LEU HB3 638 1.264 43.359 8.271 0 U 1.906e+03 0.00e+00 - 0 1423 671 13 0 # 44 LEU HB3 639 1.264 43.359 1.659 0 U 1.702e+04 0.00e+00 - 0 1423 671 1399 0 # 44 LEU HB3 640 3.618 69.263 8.588 0 U -2.204e+03 0.00e+00 - 0 1390 712 35 0 # 16 THR HB 641 3.618 69.263 9.797 0 U -9.838e+02 0.00e+00 - 0 1390 712 85 0 # 16 THR HB 642 3.618 69.263 3.797 0 U -7.271e+03 0.00e+00 - 0 0 0 0 0 # 16 THR HB 643 3.618 69.263 0.634 0 U -3.709e+03 0.00e+00 - 0 1390 712 1483 0 # 16 THR HB 644 4.417 56.015 1.705 0 U -1.923e+03 0.00e+00 - 0 1370 662 1447 0 # 25 GLN HA 645 4.417 56.015 9.648 0 U -1.749e+03 0.00e+00 - 0 1370 662 9 0 # 25 GLN HA 646 4.086 54.725 2.065 0 U -2.852e+03 0.00e+00 - 0 0 0 0 0 # 1 MET HA 647 2.087 33.215 7.165 0 U 5.381e+02 0.00e+00 - 0 1641 1640 1688 0 # 1 MET HB2 648 2.440 31.024 2.082 0 U 1.282e+03 0.00e+00 - 0 0 0 0 0 # 1 MET HG3 649 2.537 31.024 2.062 0 U 5.061e+02 0.00e+00 - 0 0 0 0 0 # 1 MET HG2 650 2.537 31.024 7.145 0 U 5.097e+02 0.00e+00 - 0 1644 1643 1688 0 # 1 MET HG2 651 3.812 61.060 0.609 0 U -3.281e+03 0.00e+00 - 0 0 0 0 0 # 2 ILE HA 652 3.812 61.060 1.006 0 U -2.779e+03 0.00e+00 - 0 0 0 0 0 # 2 ILE HA 653 1.671 37.901 0.600 0 U 5.287e+03 0.00e+00 - 0 0 0 0 0 # 2 ILE HB 654 1.671 37.901 0.718 0 U 2.503e+03 0.00e+00 - 0 0 0 0 0 # 2 ILE HB 655 1.671 37.901 4.764 0 U 8.301e+02 0.00e+00 - 0 0 0 0 0 # 2 ILE HB 656 1.461 27.572 0.627 0 U 4.170e+03 0.00e+00 - 0 0 0 0 0 # 2 ILE HG12 657 0.982 27.572 0.625 0 U 4.812e+03 0.00e+00 - 0 0 0 0 0 # 2 ILE HG13 658 0.589 18.385 1.033 0 U -5.889e+03 0.00e+00 - 0 1631 1627 1394 0 # 2 ILE HG2 659 0.589 18.385 4.230 0 U -5.661e+02 0.00e+00 - 0 1631 1627 1363 0 # 2 ILE HG2 660 0.589 18.385 6.741 0 U -1.840e+03 0.00e+00 - 0 1631 1627 51 0 # 2 ILE HG2 661 0.644 12.705 0.828 0 U -2.407e+04 0.00e+00 - 0 0 0 0 0 # 2 ILE HD1 662 0.644 12.705 1.338 0 U -1.327e+03 0.00e+00 - 0 1633 1632 1389 0 # 2 ILE HD1 663 0.644 12.705 1.728 0 U -3.334e+03 0.00e+00 - 0 0 0 0 0 # 2 ILE HD1 664 0.644 12.705 4.623 0 U -1.671e+03 0.00e+00 - 0 0 0 0 0 # 2 ILE HD1 665 0.644 12.705 8.793 0 U -1.157e+03 0.00e+00 - 0 1633 1632 19 0 # 2 ILE HD1 666 3.082 39.219 6.752 0 U 4.635e+02 0.00e+00 - 0 1621 742 51 0 # 3 PHE HB2 667 3.867 63.893 0.538 0 U -6.250e+03 0.00e+00 - 0 1371 1451 1504 0 # 4 PRO HA 668 3.867 63.893 2.156 0 U -5.415e+03 0.00e+00 - 0 0 0 0 0 # 4 PRO HA 669 3.867 63.893 7.774 0 U -7.948e+02 0.00e+00 - 0 1371 1451 43 0 # 4 PRO HA 670 3.867 63.893 7.553 0 U -4.881e+02 0.00e+00 - 0 0 0 0 0 # 4 PRO HA 671 2.128 31.028 4.532 0 U 7.417e+02 0.00e+00 - 0 1419 1452 1342 0 # 4 PRO HB2 672 1.971 31.028 3.846 0 U 2.120e+03 0.00e+00 - 0 1453 1452 1371 0 # 4 PRO HB3 673 2.369 28.899 4.520 0 U 5.665e+02 0.00e+00 - 0 1455 1454 1342 0 # 4 PRO HG2 674 2.369 28.899 8.852 0 U 6.422e+02 0.00e+00 - 0 1455 1454 41 0 # 4 PRO HG2 676 1.692 28.899 4.522 0 U 1.182e+03 0.00e+00 - 0 1456 1454 1342 0 # 4 PRO HG3 677 1.692 28.899 4.970 0 U 5.473e+02 0.00e+00 - 0 0 0 0 0 # 4 PRO HG3 678 1.692 28.899 8.861 0 U 7.718e+02 0.00e+00 - 0 1456 1454 41 0 # 4 PRO HG3 679 3.786 50.760 0.696 0 U -1.303e+03 0.00e+00 - 0 0 0 0 0 # 4 PRO HD 680 3.564 44.363 0.782 0 U 9.321e+02 0.00e+00 - 0 0 0 0 0 # 5 GLY HA3 681 4.234 52.071 4.636 0 U -9.312e+02 0.00e+00 - 0 0 0 0 0 # 6 ALA HA 682 4.234 52.071 9.145 0 U -9.554e+02 0.00e+00 - 0 0 0 0 0 # 6 ALA HA 683 1.031 18.634 0.566 0 U -6.089e+03 0.00e+00 - 0 0 0 0 0 # 6 ALA HB 684 1.031 18.634 1.334 0 U -3.721e+03 0.00e+00 - 0 1394 727 1389 0 # 6 ALA HB 685 1.031 18.634 2.200 0 U -1.015e+03 0.00e+00 - 0 1394 727 1381 0 # 6 ALA HB 686 1.031 18.634 3.842 0 U -1.249e+03 0.00e+00 - 0 1394 727 1623 0 # 6 ALA HB 687 1.031 18.634 6.746 0 U -2.583e+03 0.00e+00 - 0 1394 727 51 0 # 6 ALA HB 688 5.065 62.562 0.779 0 U -2.113e+03 0.00e+00 - 0 0 0 0 0 # 7 THR HA 689 5.065 62.562 0.595 0 U -1.281e+03 0.00e+00 - 0 0 0 0 0 # 7 THR HA 690 3.995 68.841 0.670 0 U -1.275e+03 0.00e+00 - 0 1396 826 1584 0 # 7 THR HB 691 3.995 68.841 0.822 0 U -4.980e+02 0.00e+00 - 0 1396 826 1583 0 # 7 THR HB 692 3.995 68.841 1.894 0 U -1.313e+03 0.00e+00 - 0 1396 826 1386 0 # 7 THR HB 695 3.995 68.841 8.300 0 U -6.834e+02 0.00e+00 - 0 1396 826 79 0 # 7 THR HB 696 1.126 21.022 0.676 0 U -7.124e+03 0.00e+00 - 0 1460 1459 1584 0 # 7 THR HG2 697 1.126 21.022 1.892 0 U -1.357e+03 0.00e+00 - 0 1460 1459 1449 0 # 7 THR HG2 698 1.126 21.022 2.253 0 U -5.221e+02 0.00e+00 - 0 1460 1459 1492 0 # 7 THR HG2 699 1.126 21.022 9.033 0 U -3.189e+03 0.00e+00 - 0 1460 1459 107 0 # 7 THR HG2 700 5.356 57.474 0.574 0 U -5.013e+03 0.00e+00 - 0 0 0 0 0 # 8 VAL HA 701 5.356 57.474 0.704 0 U -1.957e+03 0.00e+00 - 0 1364 841 1584 0 # 8 VAL HA 702 5.356 57.474 1.332 0 U -8.943e+02 0.00e+00 - 0 1364 841 1389 0 # 8 VAL HA 703 5.356 57.474 4.637 0 U -4.096e+03 0.00e+00 - 0 1364 841 1354 0 # 8 VAL HA 704 5.356 57.474 8.288 0 U -2.442e+03 0.00e+00 - 0 1364 841 79 0 # 8 VAL HA 705 1.865 36.130 0.305 0 U 1.368e+03 0.00e+00 - 0 1395 842 1577 0 # 8 VAL HB 706 1.865 36.130 0.560 0 U 7.318e+03 0.00e+00 - 0 0 0 0 0 # 8 VAL HB 707 1.865 36.130 0.901 0 U 1.427e+03 0.00e+00 - 0 1395 842 1446 0 # 8 VAL HB 708 1.865 36.130 8.532 0 U 9.591e+02 0.00e+00 - 0 1395 842 105 0 # 8 VAL HB 709 0.571 22.242 1.006 0 U 2.154e+03 0.00e+00 - 0 1463 1461 1394 0 # 8 VAL HG1 710 0.571 22.242 1.331 0 U 5.466e+02 0.00e+00 - 0 1463 1461 1389 0 # 8 VAL HG1 711 0.571 22.242 4.635 0 U 4.017e+03 0.00e+00 - 0 1463 1461 1354 0 # 8 VAL HG1 712 0.571 22.242 5.076 0 U 8.120e+02 0.00e+00 - 0 1463 1461 1367 0 # 8 VAL HG1 713 0.538 19.260 -0.098 0 U -4.698e+03 0.00e+00 - 0 1464 1462 1527 0 # 8 VAL HG2 714 0.538 19.260 0.776 0 U -4.794e+03 0.00e+00 - 0 0 0 0 0 # 8 VAL HG2 715 0.538 19.260 5.066 0 U -1.279e+03 0.00e+00 - 0 1464 1462 1367 0 # 8 VAL HG2 716 0.538 19.260 5.462 0 U -5.789e+02 0.00e+00 - 0 1464 1462 1340 0 # 8 VAL HG2 717 0.538 19.260 8.544 0 U -6.764e+02 0.00e+00 - 0 1464 1462 105 0 # 8 VAL HG2 718 0.538 19.260 8.849 0 U -1.188e+03 0.00e+00 - 0 1464 1462 139 0 # 8 VAL HG2 719 5.469 52.542 1.322 0 U -1.914e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HA 720 5.469 52.542 1.538 0 U -2.916e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HA 721 5.469 52.542 2.005 0 U -1.225e+03 0.00e+00 - 0 1340 829 1493 0 # 9 ARG HA 722 5.469 52.542 5.802 0 U -4.323e+03 0.00e+00 - 0 1340 829 1373 0 # 9 ARG HA 723 5.469 52.542 8.815 0 U -6.051e+02 0.00e+00 - 0 1340 829 139 0 # 9 ARG HA 724 1.580 34.578 0.674 0 U 1.137e+03 0.00e+00 - 0 1465 830 1584 0 # 9 ARG HB2 725 1.580 34.578 0.803 0 U 6.562e+02 0.00e+00 - 0 1465 830 1583 0 # 9 ARG HB2 726 1.580 34.578 1.077 0 U 5.992e+02 0.00e+00 - 0 1465 830 1477 0 # 9 ARG HB2 727 1.581 34.578 1.962 0 U 8.180e+02 0.00e+00 - 0 1465 830 1493 0 # 9 ARG HB2 728 1.581 34.578 3.086 0 U 1.226e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HB2 729 1.513 34.578 0.693 0 U 9.066e+02 0.00e+00 - 0 1430 830 1584 0 # 9 ARG HB3 730 1.513 34.578 1.040 0 U 5.011e+02 0.00e+00 - 0 1430 830 1477 0 # 9 ARG HB3 731 1.513 34.578 3.062 0 U 1.103e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HB3 732 1.350 26.955 3.060 0 U 1.938e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HG2 733 1.350 26.955 3.275 0 U 7.356e+02 0.00e+00 - 0 1467 1466 1343 0 # 9 ARG HG2 734 1.306 26.955 3.061 0 U 1.904e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HG3 735 1.306 26.955 9.064 0 U 5.075e+02 0.00e+00 - 0 0 0 0 0 # 9 ARG HG3 736 3.036 43.305 1.336 0 U 3.262e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HD2 737 3.036 43.305 1.540 0 U 1.759e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HD2 738 3.036 43.305 3.269 0 U 7.045e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HD2 739 3.089 43.305 1.540 0 U 1.852e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HD3 740 3.089 43.305 1.333 0 U 2.949e+03 0.00e+00 - 0 0 0 0 0 # 9 ARG HD3 741 4.314 62.103 0.298 0 U -3.635e+03 0.00e+00 - 0 1362 715 1577 0 # 10 VAL HA 742 4.314 62.103 5.295 0 U -2.116e+03 0.00e+00 - 0 1362 715 1366 0 # 10 VAL HA 743 2.465 31.234 3.976 0 U 1.040e+03 0.00e+00 - 0 1393 716 1360 0 # 10 VAL HB 744 2.465 31.234 8.469 0 U 1.493e+03 0.00e+00 - 0 1393 716 93 0 # 10 VAL HB 745 2.465 31.234 8.925 0 U 1.157e+03 0.00e+00 - 0 1393 716 47 0 # 10 VAL HB 746 0.932 20.555 2.757 0 U -1.988e+03 0.00e+00 - 0 0 0 0 0 # 10 VAL HG1 747 0.932 20.555 2.905 0 U -1.500e+03 0.00e+00 - 0 1473 1472 1401 0 # 10 VAL HG1 748 0.932 20.555 3.980 0 U -2.723e+03 0.00e+00 - 0 1473 1472 1360 0 # 10 VAL HG1 749 0.932 20.555 4.761 0 U -7.607e+02 0.00e+00 - 0 1473 1472 1338 0 # 10 VAL HG1 750 0.932 20.555 6.716 0 U -3.630e+03 0.00e+00 - 0 1473 1472 95 0 # 10 VAL HG1 751 0.932 20.555 6.904 0 U -8.099e+02 0.00e+00 - 0 1473 1472 1670 0 # 10 VAL HG1 752 0.932 20.555 7.388 0 U -9.028e+02 0.00e+00 - 0 1473 1472 1709 0 # 10 VAL HG1 753 0.932 20.555 9.016 0 U -1.486e+03 0.00e+00 - 0 1473 1472 97 0 # 10 VAL HG1 754 0.424 20.839 2.817 0 U -1.860e+03 0.00e+00 - 0 1475 1474 1441 0 # 10 VAL HG2 755 0.424 20.839 3.393 0 U -4.358e+02 0.00e+00 - 0 1475 1474 1415 0 # 10 VAL HG2 756 0.424 20.839 6.818 0 U -3.539e+03 0.00e+00 - 0 0 0 0 0 # 10 VAL HG2 757 0.424 20.839 7.111 0 U -1.048e+03 0.00e+00 - 0 1475 1474 1711 0 # 10 VAL HG2 758 0.424 20.839 7.381 0 U -3.951e+02 0.00e+00 - 0 1475 1474 1709 0 # 10 VAL HG2 759 1.049 22.263 1.897 0 U 2.142e+03 0.00e+00 - 0 1477 1476 1578 0 # 11 THR HG2 760 1.049 22.263 1.807 0 U 1.449e+03 0.00e+00 - 0 1477 1476 1426 0 # 11 THR HG2 761 1.049 22.263 2.142 0 U 2.017e+03 0.00e+00 - 0 1477 1476 1580 0 # 11 THR HG2 762 1.049 22.263 4.516 0 U 5.472e+03 0.00e+00 - 0 0 0 0 0 # 11 THR HG2 763 1.049 22.263 8.544 0 U 5.097e+02 0.00e+00 - 0 1477 1476 105 0 # 11 THR HG2 764 2.916 38.124 0.929 0 U 9.876e+02 0.00e+00 - 0 1401 818 1473 0 # 12 ASN HB 765 2.916 38.124 2.375 0 U 8.341e+02 0.00e+00 - 0 1401 818 1571 0 # 12 ASN HB 766 2.916 38.124 2.521 0 U 1.615e+03 0.00e+00 - 0 1401 818 1417 0 # 12 ASN HB 767 2.231 62.567 2.692 0 U -5.810e+02 0.00e+00 - 0 1368 707 1444 0 # 13 VAL HA 768 2.231 62.567 3.833 0 U -7.055e+02 0.00e+00 - 0 1368 707 1414 0 # 13 VAL HA 769 2.231 62.567 6.919 0 U -1.359e+03 0.00e+00 - 0 1368 707 1670 0 # 13 VAL HA 770 2.231 62.567 6.756 0 U -8.721e+02 0.00e+00 - 0 1368 707 1673 0 # 13 VAL HA 771 0.696 20.159 6.731 0 U -9.852e+02 0.00e+00 - 0 1480 1478 1673 0 # 13 VAL HG 772 0.696 20.159 6.920 0 U -4.853e+02 0.00e+00 - 0 1480 1478 1670 0 # 13 VAL HG 773 0.696 20.159 7.545 0 U -9.979e+02 0.00e+00 - 0 1480 1478 109 0 # 13 VAL HG 774 2.732 45.096 0.932 0 U 1.605e+03 0.00e+00 - 0 1481 750 1473 0 # 15 ASP HB2 775 2.579 45.096 0.919 0 U 1.090e+03 0.00e+00 - 0 1429 750 1473 0 # 15 ASP HB3 776 2.579 45.096 2.923 0 U 2.120e+03 0.00e+00 - 0 1429 750 1401 0 # 15 ASP HB3 777 2.732 45.096 2.923 0 U 1.218e+03 0.00e+00 - 0 1481 750 1401 0 # 15 ASP HB2 778 3.618 69.263 4.741 0 U -1.405e+03 0.00e+00 - 0 0 0 0 0 # 16 THR HB 779 3.618 69.263 6.498 0 U -1.001e+03 0.00e+00 - 0 1390 712 1677 0 # 16 THR HB 780 0.634 21.003 0.804 0 U -1.012e+04 0.00e+00 - 0 0 0 0 0 # 16 THR HG2 781 0.631 20.997 1.358 0 U -6.483e+02 0.00e+00 - 0 1555 1553 1541 0 # 16 THR HG2 782 0.631 20.996 2.957 0 U -8.540e+02 0.00e+00 - 0 1555 1553 1545 0 # 16 THR HG2 783 0.634 21.003 4.751 0 U -1.035e+03 0.00e+00 - 0 0 0 0 0 # 16 THR HG2 784 0.631 20.996 5.093 0 U -5.377e+02 0.00e+00 - 0 1555 1553 1326 0 # 16 THR HG2 785 0.631 20.996 6.488 0 U -7.226e+02 0.00e+00 - 0 0 0 0 0 # 16 THR HG2 786 0.631 20.996 6.791 0 U -1.144e+03 0.00e+00 - 0 0 0 0 0 # 16 THR HG2 787 0.631 20.996 7.151 0 U -1.552e+03 0.00e+00 - 0 1555 1553 1694 0 # 16 THR HG2 788 3.917 57.816 6.966 0 U -1.442e+03 0.00e+00 - 0 1353 1484 1702 0 # 17 TYR HA 789 3.917 57.816 7.273 0 U -6.403e+02 0.00e+00 - 0 1353 1484 1705 0 # 17 TYR HA 790 2.814 36.777 0.421 0 U 1.892e+03 0.00e+00 - 0 1441 1485 1475 0 # 17 TYR HB 791 2.814 36.777 0.927 0 U 8.723e+02 0.00e+00 - 0 1441 1485 1473 0 # 17 TYR HB 792 2.814 36.777 3.392 0 U 1.533e+03 0.00e+00 - 0 1441 1485 1415 0 # 17 TYR HB 793 2.814 36.777 6.794 0 U 8.311e+02 0.00e+00 - 0 0 0 0 0 # 17 TYR HB 794 2.814 36.777 7.097 0 U 1.753e+03 0.00e+00 - 0 1441 1485 1711 0 # 17 TYR HB 795 2.814 36.777 7.430 0 U 9.449e+02 0.00e+00 - 0 1441 1485 1709 0 # 17 TYR HB 796 3.974 59.454 0.935 0 U -2.896e+03 0.00e+00 - 0 1360 788 1473 0 # 18 TYR HA 797 3.974 59.454 2.461 0 U -1.820e+03 0.00e+00 - 0 1360 788 1393 0 # 18 TYR HA 798 3.974 59.454 3.264 0 U -5.214e+02 0.00e+00 - 0 0 0 0 0 # 18 TYR HA 799 3.974 59.454 3.819 0 U -2.623e+03 0.00e+00 - 0 1360 788 1414 0 # 18 TYR HA 800 3.829 37.665 2.247 0 U 5.175e+02 0.00e+00 - 0 1414 789 1368 0 # 18 TYR HB2 801 2.685 37.665 0.956 0 U 5.175e+02 0.00e+00 - 0 1444 789 1473 0 # 18 TYR HB3 802 3.273 59.502 1.333 0 U -1.430e+03 0.00e+00 - 0 0 0 0 0 # 19 ARG HA 803 3.273 59.502 2.784 0 U -5.534e+02 0.00e+00 - 0 1343 872 1490 0 # 19 ARG HA 804 3.273 59.502 3.975 0 U -6.664e+02 0.00e+00 - 0 0 0 0 0 # 19 ARG HA 805 1.696 27.991 3.271 0 U 3.479e+03 0.00e+00 - 0 0 0 0 0 # 19 ARG HB3 806 1.696 27.991 1.868 0 U 2.381e+04 0.00e+00 - 0 0 0 0 0 # 19 ARG HB3 807 2.809 43.320 6.742 0 U 1.326e+03 0.00e+00 - 0 1490 1489 1673 0 # 19 ARG HD 808 2.809 43.320 6.864 0 U 9.336e+02 0.00e+00 - 0 0 0 0 0 # 19 ARG HD 809 4.378 58.661 8.919 0 U -1.065e+03 0.00e+00 - 0 1365 733 47 0 # 20 PHE HA 810 3.388 39.390 2.826 0 U 1.955e+03 0.00e+00 - 0 1415 734 1441 0 # 20 PHE HB2 811 3.388 39.390 6.854 0 U 7.216e+02 0.00e+00 - 0 1415 734 1699 0 # 20 PHE HB2 812 2.660 39.390 6.782 0 U 1.199e+03 0.00e+00 - 0 1445 734 1697 0 # 20 PHE HB3 813 2.660 39.390 7.173 0 U 8.572e+02 0.00e+00 - 0 1445 734 1694 0 # 20 PHE HB3 814 5.803 53.843 5.477 0 U -3.482e+03 0.00e+00 - 0 1373 833 1340 0 # 21 GLU HA 815 1.859 32.382 1.147 0 U 1.076e+03 0.00e+00 - 0 1449 834 1460 0 # 21 GLU HB 816 2.285 36.351 1.284 0 U 6.241e+02 0.00e+00 - 0 1492 1491 1468 0 # 21 GLU HG2 817 2.285 36.351 1.534 0 U 6.281e+02 0.00e+00 - 0 0 0 0 0 # 21 GLU HG2 818 2.004 36.351 1.514 0 U 5.708e+02 0.00e+00 - 0 1493 1491 1430 0 # 21 GLU HG3 819 2.004 36.351 1.318 0 U 5.253e+02 0.00e+00 - 0 1493 1491 1468 0 # 21 GLU HG3 820 2.004 36.351 0.688 0 U 5.196e+02 0.00e+00 - 0 1493 1491 1584 0 # 21 GLU HG3 821 2.004 36.351 5.486 0 U 8.381e+02 0.00e+00 - 0 1493 1491 1340 0 # 21 GLU HG3 822 3.404 45.091 -0.094 0 U 2.443e+03 0.00e+00 - 0 1380 863 1527 0 # 22 GLY HA3 823 3.404 45.091 5.142 0 U 6.049e+02 0.00e+00 - 0 1380 863 1351 0 # 22 GLY HA3 824 3.404 45.091 7.141 0 U 9.961e+02 0.00e+00 - 0 1380 863 1694 0 # 22 GLY HA3 825 5.035 52.941 1.410 0 U -2.828e+03 0.00e+00 - 0 0 0 0 0 # 23 LEU HA 826 5.035 52.941 1.509 0 U -2.292e+03 0.00e+00 - 0 1333 812 1494 0 # 23 LEU HA 827 1.499 45.451 1.841 0 U 5.715e+02 0.00e+00 - 0 1494 813 1400 0 # 23 LEU HB2 828 1.396 45.451 1.841 0 U 6.211e+02 0.00e+00 - 0 1427 813 1400 0 # 23 LEU HB3 829 0.789 24.480 1.061 0 U 3.648e+03 0.00e+00 - 0 1503 1501 1385 0 # 23 LEU HD 830 0.789 24.515 1.438 0 U 3.614e+03 0.00e+00 - 0 0 0 0 0 # 23 LEU HD 831 0.789 24.515 3.568 0 U 6.773e+02 0.00e+00 - 0 0 0 0 0 # 23 LEU HD 832 0.789 24.515 4.154 0 U 6.351e+02 0.00e+00 - 0 1503 1501 1329 0 # 23 LEU HD 833 0.789 24.515 4.532 0 U 1.107e+03 0.00e+00 - 0 0 0 0 0 # 23 LEU HD 834 0.789 24.515 4.757 0 U 1.487e+03 0.00e+00 - 0 0 0 0 0 # 23 LEU HD 835 0.789 24.480 5.337 0 U 5.338e+02 0.00e+00 - 0 0 0 0 0 # 23 LEU HD 836 0.789 24.480 9.018 0 U 1.256e+03 0.00e+00 - 0 1503 1501 115 0 # 23 LEU HD 837 3.823 63.893 0.777 0 U -4.931e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HA 838 3.823 63.893 4.152 0 U -4.715e+03 0.00e+00 - 0 1328 683 1329 0 # 24 VAL HA 839 3.823 63.893 7.288 0 U -5.753e+02 0.00e+00 - 0 1328 683 113 0 # 24 VAL HA 840 3.823 63.893 8.650 0 U -6.122e+02 0.00e+00 - 0 1328 683 11 0 # 24 VAL HA 841 2.196 31.331 1.010 0 U 6.984e+02 0.00e+00 - 0 1381 684 1394 0 # 24 VAL HB 842 2.196 31.331 3.854 0 U 2.162e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HB 843 2.196 31.331 5.041 0 U 4.883e+02 0.00e+00 - 0 0 0 0 0 # 24 VAL HB 844 2.196 31.331 7.793 0 U 1.740e+03 0.00e+00 - 0 1381 684 43 0 # 24 VAL HB 845 2.196 31.331 9.027 0 U 1.509e+03 0.00e+00 - 0 1381 684 115 0 # 24 VAL HB 846 0.536 22.781 0.739 0 U 8.931e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG1 847 0.536 22.781 1.081 0 U 4.454e+03 0.00e+00 - 0 1504 1502 1385 0 # 24 VAL HG1 848 0.536 22.781 7.289 0 U 2.583e+03 0.00e+00 - 0 1504 1502 113 0 # 24 VAL HG1 849 0.536 22.781 8.388 0 U 5.871e+02 0.00e+00 - 0 1504 1502 27 0 # 24 VAL HG1 850 0.536 22.781 9.649 0 U 1.316e+03 0.00e+00 - 0 1504 1502 9 0 # 24 VAL HG1 851 0.789 24.480 -0.094 0 U 2.003e+03 0.00e+00 - 0 1503 1501 1527 0 # 24 VAL HG2 852 0.789 24.480 0.557 0 U 2.796e+04 0.00e+00 - 0 0 0 0 0 # 24 VAL HG2 853 4.417 56.015 2.187 0 U -5.431e+03 0.00e+00 - 0 0 0 0 0 # 25 GLN HA 854 2.183 30.662 2.495 0 U 3.210e+03 0.00e+00 - 0 0 0 0 0 # 25 GLN HB2 855 2.183 30.662 1.211 0 U 5.950e+02 0.00e+00 - 0 1418 663 1383 0 # 25 GLN HB2 856 1.705 30.662 1.212 0 U 1.306e+03 0.00e+00 - 0 1447 663 1383 0 # 25 GLN HB3 857 1.705 30.662 2.196 0 U 2.021e+04 0.00e+00 - 0 0 0 0 0 # 25 GLN HB3 858 2.221 34.420 1.076 0 U 1.451e+03 0.00e+00 - 0 1506 1505 1424 0 # 25 GLN HG 859 2.221 34.420 0.608 0 U 9.250e+02 0.00e+00 - 0 1506 1505 1551 0 # 25 GLN HG 860 2.221 34.420 1.224 0 U 7.216e+02 0.00e+00 - 0 0 0 0 0 # 25 GLN HG 861 2.221 34.420 8.660 0 U 7.206e+02 0.00e+00 - 0 1506 1505 11 0 # 25 GLN HG 862 4.517 55.190 1.510 0 U -1.126e+03 0.00e+00 - 0 1342 853 1508 0 # 26 ARG HA 863 4.517 55.190 1.741 0 U -5.768e+03 0.00e+00 - 0 1342 853 1431 0 # 26 ARG HA 864 4.517 55.190 4.346 0 U -6.981e+03 0.00e+00 - 0 0 0 0 0 # 26 ARG HA 865 1.756 33.647 1.208 0 U 2.929e+03 0.00e+00 - 0 1431 854 1383 0 # 26 ARG HB 866 1.756 33.647 1.521 0 U 7.908e+03 0.00e+00 - 0 1431 854 1508 0 # 26 ARG HB 867 1.756 33.647 4.185 0 U 5.779e+02 0.00e+00 - 0 0 0 0 0 # 26 ARG HB 868 1.756 33.647 4.788 0 U 5.921e+02 0.00e+00 - 0 1431 854 1359 0 # 26 ARG HB 869 1.756 33.647 8.382 0 U 6.412e+02 0.00e+00 - 0 1431 854 27 0 # 26 ARG HB 870 1.537 27.098 2.029 0 U 3.387e+03 0.00e+00 - 0 0 0 0 0 # 26 ARG HG2 871 1.537 27.098 8.824 0 U 6.613e+02 0.00e+00 - 0 1508 1507 41 0 # 26 ARG HG2 872 1.537 27.098 9.478 0 U 4.912e+02 0.00e+00 - 0 0 0 0 0 # 26 ARG HG2 873 3.130 42.927 1.505 0 U 3.335e+03 0.00e+00 - 0 1511 1510 1508 0 # 26 ARG HD 874 1.926 34.529 3.776 0 U 7.316e+02 0.00e+00 - 0 1391 724 1458 0 # 27 VAL HB 875 1.926 34.529 8.850 0 U 2.208e+03 0.00e+00 - 0 1391 724 41 0 # 27 VAL HB 876 1.926 34.529 10.218 0 U 5.928e+02 0.00e+00 - 0 0 0 0 0 # 27 VAL HB 877 0.882 20.998 8.799 0 U -1.999e+03 0.00e+00 - 0 1515 1513 89 0 # 27 VAL HG1 878 0.882 20.998 4.570 0 U -4.689e+02 0.00e+00 - 0 1515 1513 1336 0 # 27 VAL HG1 879 0.882 20.998 3.809 0 U -4.505e+02 0.00e+00 - 0 1515 1513 1458 0 # 27 VAL HG1 880 0.693 21.306 4.839 0 U -5.406e+02 0.00e+00 - 0 1514 1512 1359 0 # 27 VAL HG2 881 0.693 21.306 5.024 0 U -2.107e+03 0.00e+00 - 0 1514 1512 1619 0 # 27 VAL HG2 882 0.693 21.306 8.822 0 U -1.600e+03 0.00e+00 - 0 0 0 0 0 # 27 VAL HG2 883 3.754 63.991 4.785 0 U -9.454e+02 0.00e+00 - 0 1428 810 1359 0 # 28 SER HB 884 3.754 63.991 7.578 0 U -6.443e+02 0.00e+00 - 0 0 0 0 0 # 28 SER HB 885 3.754 63.991 9.205 0 U -5.683e+02 0.00e+00 - 0 1428 810 29 0 # 28 SER HB 886 4.161 45.868 0.870 0 U 1.131e+03 0.00e+00 - 0 1376 651 1568 0 # 30 GLY HA2 887 3.673 45.868 0.875 0 U 2.347e+03 0.00e+00 - 0 1379 651 1568 0 # 30 GLY HA3 888 5.148 54.669 1.011 0 U -5.661e+02 0.00e+00 - 0 1350 764 1557 0 # 31 LYS HA 889 5.148 54.669 4.674 0 U -2.683e+03 0.00e+00 - 0 1350 764 1346 0 # 31 LYS HA 890 1.569 36.337 1.008 0 U 2.182e+03 0.00e+00 - 0 1409 765 1557 0 # 31 LYS HB3 891 1.757 36.337 1.017 0 U 1.015e+03 0.00e+00 - 0 1438 765 1557 0 # 31 LYS HB2 892 1.757 36.337 1.571 0 U 1.432e+04 0.00e+00 - 0 0 0 0 0 # 31 LYS HB2 893 1.233 24.935 4.661 0 U 1.101e+03 0.00e+00 - 0 1517 1516 1346 0 # 31 LYS HG2 894 1.383 24.935 4.670 0 U 6.814e+02 0.00e+00 - 0 1518 1516 1346 0 # 31 LYS HG3 895 1.383 24.935 4.772 0 U 7.547e+02 0.00e+00 - 0 0 0 0 0 # 31 LYS HG3 896 1.483 28.920 1.009 0 U 1.527e+03 0.00e+00 - 0 1520 1519 1557 0 # 31 LYS HD2 897 1.580 28.920 1.009 0 U 1.489e+03 0.00e+00 - 0 1521 1519 1557 0 # 31 LYS HD3 898 2.898 41.982 1.537 0 U 1.439e+03 0.00e+00 - 0 0 0 0 0 # 31 LYS HE 899 5.308 49.517 0.400 0 U 8.452e+02 0.00e+00 - 0 0 0 0 0 # 32 ALA HA 900 5.308 49.517 0.716 0 U 6.562e+02 0.00e+00 - 0 0 0 0 0 # 32 ALA HA 901 5.308 49.517 0.903 0 U 5.544e+02 0.00e+00 - 0 1335 772 1515 0 # 32 ALA HA 902 1.081 22.338 4.810 0 U 1.344e+03 0.00e+00 - 0 1385 773 1359 0 # 32 ALA HB 903 1.209 19.591 0.674 0 U -7.555e+03 0.00e+00 - 0 0 0 0 0 # 33 ALA HB 904 1.209 19.591 1.737 0 U -4.885e+03 0.00e+00 - 0 0 0 0 0 # 33 ALA HB 905 1.209 19.591 1.487 0 U -1.568e+03 0.00e+00 - 0 0 0 0 0 # 33 ALA HB 906 1.209 19.591 2.204 0 U -6.694e+02 0.00e+00 - 0 0 0 0 0 # 33 ALA HB 907 1.209 19.591 5.297 0 U -1.418e+03 0.00e+00 - 0 1383 696 1335 0 # 33 ALA HB 908 1.209 19.591 7.287 0 U -1.652e+03 0.00e+00 - 0 1383 696 113 0 # 33 ALA HB 909 4.137 61.254 1.090 0 U -5.392e+02 0.00e+00 - 0 0 0 0 0 # 34 VAL HA 910 4.137 61.254 2.175 0 U -7.115e+02 0.00e+00 - 0 0 0 0 0 # 34 VAL HA 911 4.137 61.254 3.825 0 U -4.385e+03 0.00e+00 - 0 1329 675 1328 0 # 34 VAL HA 913 4.137 61.254 9.650 0 U -1.775e+03 0.00e+00 - 0 1329 675 9 0 # 34 VAL HA 914 1.825 34.022 6.793 0 U 7.236e+02 0.00e+00 - 0 0 0 0 0 # 34 VAL HB 915 1.825 34.022 7.188 0 U 1.443e+03 0.00e+00 - 0 1382 676 1700 0 # 34 VAL HB 916 1.825 34.022 7.401 0 U 2.648e+03 0.00e+00 - 0 1382 676 1709 0 # 34 VAL HB 917 -0.102 21.395 3.422 0 U -2.916e+03 0.00e+00 - 0 1527 1525 1380 0 # 34 VAL HG1 918 0.737 22.784 1.093 0 U 8.227e+03 0.00e+00 - 0 0 0 0 0 # 34 VAL HG2 919 0.737 22.784 7.176 0 U 3.230e+03 0.00e+00 - 0 1526 1524 1700 0 # 34 VAL HG2 920 0.737 22.784 7.399 0 U 5.075e+02 0.00e+00 - 0 1526 1524 1709 0 # 34 VAL HG2 921 1.836 45.035 0.777 0 U 4.957e+03 0.00e+00 - 0 0 0 0 0 # 35 LEU HB2 922 1.078 45.035 2.229 0 U 1.889e+03 0.00e+00 - 0 1424 667 1506 0 # 35 LEU HB3 923 1.078 45.035 0.784 0 U 3.818e+03 0.00e+00 - 0 0 0 0 0 # 35 LEU HB3 924 1.239 27.153 2.249 0 U 1.463e+03 0.00e+00 - 0 1529 1528 1535 0 # 35 LEU HG 925 0.746 23.178 2.564 0 U 1.915e+03 0.00e+00 - 0 1532 1531 1538 0 # 35 LEU HD1 926 0.746 23.178 5.112 0 U 1.551e+03 0.00e+00 - 0 1532 1531 1326 0 # 35 LEU HD1 927 0.746 23.178 8.369 0 U 1.030e+03 0.00e+00 - 0 1532 1531 81 0 # 35 LEU HD1 928 0.746 23.178 9.282 0 U 2.270e+03 0.00e+00 - 0 0 0 0 0 # 35 LEU HD1 929 0.768 25.803 2.245 0 U 1.059e+03 0.00e+00 - 0 0 0 0 0 # 35 LEU HD2 930 3.477 40.699 7.023 0 U 1.421e+03 0.00e+00 - 0 1410 659 1687 0 # 36 PHE HB2 931 2.884 40.699 7.023 0 U 1.348e+03 0.00e+00 - 0 1439 659 1687 0 # 36 PHE HB3 932 2.884 40.699 8.393 0 U 6.593e+02 0.00e+00 - 0 1439 659 81 0 # 36 PHE HB3 933 2.249 35.889 0.760 0 U 1.270e+03 0.00e+00 - 0 1535 1534 1533 0 # 37 GLU HG 934 2.249 35.889 1.246 0 U 1.073e+03 0.00e+00 - 0 1535 1534 1529 0 # 37 GLU HG 935 2.249 35.889 4.255 0 U 4.599e+02 0.00e+00 - 0 0 0 0 0 # 37 GLU HG 936 2.765 39.350 7.503 0 U 6.854e+02 0.00e+00 - 0 1420 769 1707 0 # 38 ASN HB2 937 2.765 39.350 8.768 0 U 7.346e+02 0.00e+00 - 0 1420 769 65 0 # 38 ASN HB2 938 2.693 39.350 8.768 0 U 7.306e+02 0.00e+00 - 0 1448 769 65 0 # 38 ASN HB3 939 2.693 39.350 7.498 0 U 5.743e+02 0.00e+00 - 0 1448 769 1707 0 # 38 ASN HB3 940 2.617 38.482 8.596 0 U 6.743e+02 0.00e+00 - 0 1650 1649 1656 0 # 40 ASN HB2 941 3.477 29.988 3.922 0 U 1.025e+03 0.00e+00 - 0 0 0 0 0 # 41 TRP HB2 942 3.245 29.988 7.518 0 U 5.843e+02 0.00e+00 - 0 1653 781 1707 0 # 41 TRP HB3 943 3.245 29.988 3.481 0 U 1.641e+04 0.00e+00 - 0 1653 781 1652 0 # 41 TRP HB3 944 4.949 53.394 2.597 0 U -2.275e+03 0.00e+00 - 0 0 0 0 0 # 42 ASP HA 945 2.624 42.446 0.750 0 U 1.654e+03 0.00e+00 - 0 1412 1537 1532 0 # 42 ASP HB2 946 2.547 42.446 0.750 0 U 1.491e+03 0.00e+00 - 0 1538 1537 1532 0 # 42 ASP HB3 947 2.547 42.446 2.229 0 U 1.161e+03 0.00e+00 - 0 1538 1537 1535 0 # 42 ASP HB3 948 2.547 42.446 4.808 0 U 7.598e+02 0.00e+00 - 0 1538 1537 1349 0 # 42 ASP HB3 949 4.347 55.565 1.670 0 U -3.334e+03 0.00e+00 - 0 0 0 0 0 # 43 LYS HA 950 1.634 36.014 2.151 0 U 3.274e+03 0.00e+00 - 0 0 0 0 0 # 43 LYS HB2 951 1.634 36.014 2.912 0 U 5.495e+02 0.00e+00 - 0 1539 797 1439 0 # 43 LYS HB2 952 1.363 24.750 2.941 0 U 1.501e+03 0.00e+00 - 0 0 0 0 0 # 43 LYS HG 953 1.363 24.750 4.762 0 U 9.762e+02 0.00e+00 - 0 0 0 0 0 # 43 LYS HG 954 1.363 24.750 8.284 0 U 8.100e+02 0.00e+00 - 0 1541 1540 13 0 # 43 LYS HG 955 1.697 28.883 2.982 0 U 4.426e+03 0.00e+00 - 0 0 0 0 0 # 43 LYS HD 956 1.697 28.883 8.288 0 U 7.276e+02 0.00e+00 - 0 0 0 0 0 # 43 LYS HD 957 2.999 41.994 1.483 0 U 1.597e+03 0.00e+00 - 0 0 0 0 0 # 43 LYS HE 958 5.090 53.413 1.259 0 U -3.305e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU HA 959 5.090 53.413 0.753 0 U -2.639e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU HA 960 5.090 53.413 8.288 0 U -1.299e+03 0.00e+00 - 0 1326 670 13 0 # 44 LEU HA 961 1.659 43.359 1.266 0 U 2.038e+04 0.00e+00 - 0 0 0 0 0 # 44 LEU HB2 962 0.633 24.083 1.254 0 U 8.602e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU HD1 963 0.633 24.083 1.691 0 U 1.923e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU HD1 964 0.633 24.083 2.221 0 U 3.954e+03 0.00e+00 - 0 1551 1549 1506 0 # 44 LEU HD1 965 0.633 24.083 4.132 0 U 7.949e+02 0.00e+00 - 0 0 0 0 0 # 44 LEU HD1 966 0.633 24.083 4.799 0 U 2.460e+03 0.00e+00 - 0 0 0 0 0 # 44 LEU HD1 967 0.633 24.083 9.064 0 U 6.113e+02 0.00e+00 - 0 1551 1549 5 0 # 44 LEU HD1 968 0.727 25.388 1.676 0 U 2.202e+03 0.00e+00 - 0 1550 1548 1399 0 # 44 LEU HD2 969 0.727 25.388 2.222 0 U 1.254e+03 0.00e+00 - 0 1550 1548 1506 0 # 44 LEU HD2 970 4.123 61.257 1.196 0 U -5.299e+02 0.00e+00 - 0 1329 675 1383 0 # 45 VAL HA 971 1.695 35.267 6.781 0 U 1.662e+03 0.00e+00 - 0 1388 655 1697 0 # 45 VAL HB 972 1.695 35.267 7.154 0 U 8.542e+02 0.00e+00 - 0 1388 655 1694 0 # 45 VAL HB 973 1.695 35.267 7.397 0 U 2.290e+03 0.00e+00 - 0 1388 655 1709 0 # 45 VAL HB 974 0.392 22.302 7.123 0 U 8.838e+02 0.00e+00 - 0 0 0 0 0 # 45 VAL HG1 975 0.392 22.302 8.190 0 U 2.455e+03 0.00e+00 - 0 1554 1552 49 0 # 45 VAL HG1 976 5.211 61.843 1.221 0 U -7.155e+02 0.00e+00 - 0 1341 737 1383 0 # 46 THR HA 977 5.211 61.843 4.797 0 U -4.220e+03 0.00e+00 - 0 1341 737 1331 0 # 46 THR HA 978 5.211 61.843 9.383 0 U -9.568e+02 0.00e+00 - 0 1341 737 17 0 # 46 THR HA 979 3.789 69.232 1.589 0 U -6.573e+02 0.00e+00 - 0 0 0 0 0 # 46 THR HB 980 3.789 69.232 4.762 0 U -1.781e+03 0.00e+00 - 0 0 0 0 0 # 46 THR HB 981 1.012 22.266 1.564 0 U 5.311e+03 0.00e+00 - 0 0 0 0 0 # 46 THR HG2 982 1.012 22.266 8.894 0 U 1.796e+03 0.00e+00 - 0 1557 1556 39 0 # 46 THR HG2 983 3.450 44.197 0.294 0 U 1.268e+03 0.00e+00 - 0 1413 720 1577 0 # 47 PHE HB2 984 3.450 44.197 0.678 0 U 1.236e+03 0.00e+00 - 0 1413 720 1576 0 # 47 PHE HB2 985 3.450 44.197 1.612 0 U 7.889e+02 0.00e+00 - 0 1413 720 1573 0 # 47 PHE HB2 986 3.450 44.197 2.070 0 U 7.527e+02 0.00e+00 - 0 0 0 0 0 # 47 PHE HB2 987 2.398 44.197 0.300 0 U 8.683e+02 0.00e+00 - 0 1442 720 1577 0 # 47 PHE HB3 988 2.398 44.197 0.675 0 U 2.040e+03 0.00e+00 - 0 1442 720 1576 0 # 47 PHE HB3 989 2.398 44.197 1.627 0 U 8.211e+02 0.00e+00 - 0 1442 720 1573 0 # 47 PHE HB3 990 2.134 30.633 1.842 0 U 1.432e+04 0.00e+00 - 0 1405 801 1434 0 # 48 ARG HB2 991 2.134 30.633 3.259 0 U 1.145e+03 0.00e+00 - 0 0 0 0 0 # 48 ARG HB2 992 2.134 30.633 7.859 0 U 1.370e+03 0.00e+00 - 0 1405 801 141 0 # 48 ARG HB2 993 1.830 30.633 7.859 0 U 1.027e+03 0.00e+00 - 0 1434 801 141 0 # 48 ARG HB3 994 1.830 30.633 3.240 0 U 7.608e+02 0.00e+00 - 0 0 0 0 0 # 48 ARG HB3 995 1.830 30.633 2.414 0 U 1.895e+03 0.00e+00 - 0 0 0 0 0 # 48 ARG HB3 996 1.830 30.633 2.148 0 U 1.436e+04 0.00e+00 - 0 1434 801 1405 0 # 48 ARG HB3 997 2.134 30.633 2.400 0 U 3.086e+03 0.00e+00 - 0 0 0 0 0 # 48 ARG HB2 998 1.900 28.169 2.914 0 U 5.104e+02 0.00e+00 - 0 0 0 0 0 # 48 ARG HG2 999 1.900 28.169 3.263 0 U 2.185e+03 0.00e+00 - 0 0 0 0 0 # 48 ARG HG2 1000 1.708 28.169 2.144 0 U 2.472e+03 0.00e+00 - 0 1560 1558 1405 0 # 48 ARG HG3 1001 3.799 58.572 1.075 0 U -5.356e+02 0.00e+00 - 0 1374 753 1385 0 # 49 LEU HA 1002 3.799 58.572 1.738 0 U -2.028e+03 0.00e+00 - 0 1374 753 1421 0 # 49 LEU HA 1003 1.722 40.688 0.714 0 U 9.591e+02 0.00e+00 - 0 1421 754 1569 0 # 49 LEU HB2 1004 0.865 25.355 1.412 0 U 4.568e+03 0.00e+00 - 0 0 0 0 0 # 49 LEU HD1 1005 0.865 25.355 3.675 0 U 2.193e+03 0.00e+00 - 0 1568 1566 1379 0 # 49 LEU HD1 1006 0.865 25.355 4.179 0 U 8.703e+02 0.00e+00 - 0 1568 1566 1376 0 # 49 LEU HD1 1007 0.865 25.355 3.805 0 U 7.437e+02 0.00e+00 - 0 1568 1566 1374 0 # 49 LEU HD1 1008 0.865 25.355 7.884 0 U 5.345e+02 0.00e+00 - 0 1568 1566 141 0 # 49 LEU HD1 1009 0.737 23.181 1.406 0 U 4.460e+03 0.00e+00 - 0 0 0 0 0 # 49 LEU HD2 1010 4.269 59.496 7.311 0 U -8.591e+02 0.00e+00 - 0 1352 866 111 0 # 50 SER HA 1011 4.269 59.496 7.846 0 U -2.445e+03 0.00e+00 - 0 0 0 0 0 # 50 SER HA 1012 4.269 59.496 2.144 0 U -7.898e+02 0.00e+00 - 0 0 0 0 0 # 50 SER HA 1013 3.867 62.312 2.349 0 U -6.523e+02 0.00e+00 - 0 1440 867 1571 0 # 50 SER HB3 1014 2.495 30.627 0.272 0 U 5.743e+02 0.00e+00 - 0 1417 785 1577 0 # 51 GLU HB 1015 2.495 30.627 2.932 0 U 7.809e+02 0.00e+00 - 0 1417 785 1401 0 # 51 GLU HB 1016 2.495 30.627 3.465 0 U 9.364e+02 0.00e+00 - 0 1417 785 1413 0 # 51 GLU HB 1017 2.495 30.627 7.192 0 U 4.805e+02 0.00e+00 - 0 1417 785 1700 0 # 51 GLU HB 1018 2.369 37.927 1.841 0 U 1.830e+03 0.00e+00 - 0 1571 1570 1434 0 # 51 GLU HG 1019 2.369 37.927 2.885 0 U 1.525e+03 0.00e+00 - 0 1571 1570 1401 0 # 51 GLU HG 1020 2.369 37.927 8.725 0 U 5.537e+02 0.00e+00 - 0 1571 1570 1658 0 # 51 GLU HG 1021 5.287 52.587 4.326 0 U -1.120e+03 0.00e+00 - 0 1366 849 1362 0 # 52 LEU HA 1022 5.287 52.587 8.987 0 U -1.229e+03 0.00e+00 - 0 1366 849 97 0 # 52 LEU HA 1023 1.757 47.265 0.544 0 U 1.577e+03 0.00e+00 - 0 0 0 0 0 # 52 LEU HB2 1024 0.887 47.265 1.606 0 U 1.523e+03 0.00e+00 - 0 1446 850 1573 0 # 52 LEU HB3 1025 0.887 47.265 3.847 0 U 5.871e+02 0.00e+00 - 0 0 0 0 0 # 52 LEU HB3 1026 1.613 25.805 1.919 0 U 1.535e+03 0.00e+00 - 0 0 0 0 0 # 52 LEU HG 1027 1.613 25.805 7.809 0 U 6.572e+02 0.00e+00 - 0 1573 1572 75 0 # 52 LEU HG 1028 0.672 26.725 1.082 0 U 5.327e+03 0.00e+00 - 0 1576 1574 1385 0 # 52 LEU HD1 1029 0.672 26.725 2.400 0 U 2.353e+03 0.00e+00 - 0 1576 1574 1442 0 # 52 LEU HD1 1030 0.672 26.725 3.458 0 U 7.799e+02 0.00e+00 - 0 1576 1574 1413 0 # 52 LEU HD1 1031 0.672 26.725 3.797 0 U 2.017e+03 0.00e+00 - 0 1576 1574 1374 0 # 52 LEU HD1 1032 0.672 26.725 7.181 0 U 6.311e+02 0.00e+00 - 0 1576 1574 1700 0 # 52 LEU HD1 1033 0.672 26.725 9.311 0 U 4.428e+02 0.00e+00 - 0 1576 1574 67 0 # 52 LEU HD1 1034 0.299 22.540 1.838 0 U 1.867e+03 0.00e+00 - 0 1577 1575 1395 0 # 52 LEU HD2 1035 0.299 22.540 2.426 0 U 1.583e+03 0.00e+00 - 0 1577 1575 1442 0 # 52 LEU HD2 1036 0.299 22.540 3.448 0 U 8.909e+02 0.00e+00 - 0 1577 1575 1413 0 # 52 LEU HD2 1037 0.299 22.540 4.322 0 U 3.001e+03 0.00e+00 - 0 1577 1575 1362 0 # 52 LEU HD2 1038 0.299 22.540 7.191 0 U 1.050e+03 0.00e+00 - 0 1577 1575 1700 0 # 52 LEU HD2 1039 1.913 33.338 1.055 0 U 2.389e+03 0.00e+00 - 0 1578 838 1477 0 # 53 GLU HB2 1040 1.913 33.338 4.211 0 U 1.219e+03 0.00e+00 - 0 0 0 0 0 # 53 GLU HB2 1041 1.815 33.338 1.056 0 U 2.080e+03 0.00e+00 - 0 1426 838 1477 0 # 53 GLU HB3 1042 2.130 35.465 1.056 0 U 1.575e+03 0.00e+00 - 0 1580 1579 1477 0 # 53 GLU HG 1043 2.130 35.465 0.802 0 U 5.914e+02 0.00e+00 - 0 1580 1579 1583 0 # 53 GLU HG 1044 2.130 35.465 1.331 0 U 9.918e+02 0.00e+00 - 0 0 0 0 0 # 53 GLU HG 1045 2.130 35.465 1.596 0 U 1.000e+03 0.00e+00 - 0 1580 1579 1465 0 # 53 GLU HG 1046 2.130 35.465 4.195 0 U 8.351e+02 0.00e+00 - 0 1580 1579 1337 0 # 53 GLU HG 1047 4.629 52.493 0.561 0 U -2.474e+03 0.00e+00 - 0 1354 679 1463 0 # 54 ALA HA 1048 4.629 52.493 5.346 0 U -3.446e+03 0.00e+00 - 0 1354 679 1364 0 # 54 ALA HA 1049 1.329 18.381 0.620 0 U -3.635e+03 0.00e+00 - 0 0 0 0 0 # 54 ALA HB 1050 1.329 18.381 1.042 0 U -3.817e+03 0.00e+00 - 0 1389 680 1394 0 # 54 ALA HB 1051 1.329 18.381 4.471 0 U -9.582e+02 0.00e+00 - 0 0 0 0 0 # 54 ALA HB 1052 1.329 18.381 5.352 0 U -5.477e+02 0.00e+00 - 0 1389 680 1364 0 # 54 ALA HB 1053 4.212 60.843 8.314 0 U -8.385e+03 0.00e+00 - 0 0 0 0 0 # 55 VAL HA 1054 1.891 33.682 1.137 0 U 1.537e+03 0.00e+00 - 0 1386 793 1460 0 # 55 VAL HB 1055 1.891 33.682 7.403 0 U 4.997e+02 0.00e+00 - 0 0 0 0 0 # 55 VAL HB 1056 1.891 33.682 8.304 0 U 3.585e+03 0.00e+00 - 0 0 0 0 0 # 55 VAL HB 1057 1.891 33.682 5.550 0 U 4.855e+02 0.00e+00 - 0 0 0 0 0 # 55 VAL HB 1058 0.671 20.113 1.135 0 U -2.587e+03 0.00e+00 - 0 1584 1582 1460 0 # 55 VAL HG2 1059 0.671 20.113 1.544 0 U -1.153e+03 0.00e+00 - 0 0 0 0 0 # 55 VAL HG2 1060 0.671 20.113 3.989 0 U -1.136e+03 0.00e+00 - 0 1584 1582 1396 0 # 55 VAL HG2 1061 0.671 20.113 4.634 0 U -1.468e+03 0.00e+00 - 0 0 0 0 0 # 55 VAL HG2 1062 0.671 20.113 4.736 0 U -9.227e+02 0.00e+00 - 0 0 0 0 0 # 55 VAL HG2 1063 0.671 20.113 5.361 0 U -2.246e+03 0.00e+00 - 0 1584 1582 1364 0 # 55 VAL HG2 1064 0.671 20.113 8.930 0 U -1.031e+03 0.00e+00 - 0 1584 1582 101 0 # 55 VAL HG2 1065 4.620 53.826 2.793 0 U -5.262e+03 0.00e+00 - 0 1345 845 1404 0 # 56 LYS HA 1066 4.620 53.826 1.814 0 U -4.720e+03 0.00e+00 - 0 0 0 0 0 # 56 LYS HA 1067 1.718 32.350 3.869 0 U 4.770e+02 0.00e+00 - 0 1609 704 1590 0 # 56 LYS HB3 1068 2.939 42.002 1.379 0 U 1.941e+03 0.00e+00 - 0 0 0 0 0 # 56 LYS HE 1069 2.025 27.150 0.815 0 U 6.904e+02 0.00e+00 - 0 0 0 0 0 # 57 PRO HG 1070 2.025 27.150 1.563 0 U 1.015e+03 0.00e+00 - 0 0 0 0 0 # 57 PRO HG 1071 3.853 50.670 1.850 0 U -6.137e+02 0.00e+00 - 0 1590 1589 1608 0 # 57 PRO HD2 1072 3.696 50.670 1.820 0 U -1.494e+03 0.00e+00 - 0 1591 1589 1608 0 # 57 PRO HD3 1073 4.095 61.100 0.852 0 U -3.249e+03 0.00e+00 - 0 0 0 0 0 # 58 ILE HA 1074 1.800 38.519 0.853 0 U 4.625e+03 0.00e+00 - 0 0 0 0 0 # 58 ILE HB 1075 1.800 38.519 8.227 0 U 7.095e+02 0.00e+00 - 0 1384 762 23 0 # 58 ILE HB 1076 1.478 27.177 0.846 0 U 5.785e+03 0.00e+00 - 0 0 0 0 0 # 58 ILE HG12 1077 1.170 27.177 0.852 0 U 4.801e+03 0.00e+00 - 0 0 0 0 0 # 58 ILE HG13 1078 0.849 17.472 8.242 0 U -1.151e+03 0.00e+00 - 0 1594 1593 23 0 # 58 ILE HG2 1079 0.849 17.472 8.331 0 U -4.711e+02 0.00e+00 - 0 1594 1593 61 0 # 58 ILE HG2 1080 4.330 54.721 0.833 0 U -2.988e+03 0.00e+00 - 0 1347 687 1604 0 # 59 LEU HA 1081 4.330 54.721 1.513 0 U -3.442e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU HA 1082 4.330 54.721 8.240 0 U -5.455e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU HA 1083 1.564 42.237 0.870 0 U 1.314e+03 0.00e+00 - 0 1406 688 1603 0 # 59 LEU HB2 1084 1.564 42.237 8.239 0 U 1.549e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU HB2 1085 1.474 42.237 0.852 0 U 1.875e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU HB3 1086 1.474 42.237 8.239 0 U 1.338e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU HB3 1087 0.819 23.218 1.515 0 U 2.543e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU HD2 1088 4.178 56.036 8.808 0 U -6.222e+02 0.00e+00 - 0 0 0 0 0 # 60 GLU HA 1089 4.178 56.036 7.413 0 U -6.182e+02 0.00e+00 - 0 0 0 0 0 # 60 GLU HA 1090 1.847 30.191 5.168 0 U 5.146e+02 0.00e+00 - 0 0 0 0 0 # 60 GLU HB 1091 0.589 18.385 1.333 0 U -1.121e+03 0.00e+00 - 0 1631 1627 1389 0 1092 3.867 63.893 9.164 0 U -8.179e+02 0.00e+00 - 0 0 0 0 0 1093 1.697 28.883 0.650 0 U 1.850e+03 0.00e+00 - 0 1543 1542 1555 0 1094 5.356 57.474 2.145 0 U -5.753e+02 0.00e+00 - 0 1364 841 1580 0 1095 4.525 61.475 6.924 0 U -8.641e+02 0.00e+00 - 0 1361 821 1670 0 1096 3.618 69.263 6.383 0 U -7.878e+02 0.00e+00 - 0 1390 712 1674 0 1097 1.396 45.451 1.083 0 U 9.165e+02 0.00e+00 - 0 1427 813 1424 0 1098 1.396 45.451 1.234 0 U 1.483e+03 0.00e+00 - 0 1427 813 1529 0 1099 3.823 63.893 -0.109 0 U -6.493e+02 0.00e+00 - 0 1328 683 1527 0 1100 3.130 42.927 1.215 0 U 5.772e+02 0.00e+00 - 0 1511 1510 1383 0 1101 5.014 53.821 0.693 0 U -2.400e+03 0.00e+00 - 0 1619 741 1514 0 1102 0.693 21.306 3.790 0 U -2.522e+03 0.00e+00 - 0 1514 1512 1458 0 1103 5.148 54.669 1.084 0 U -6.363e+02 0.00e+00 - 0 0 0 0 0 1104 5.308 49.517 4.808 0 U 1.001e+04 0.00e+00 - 0 0 0 0 0 1105 1.081 22.338 0.750 0 U 9.681e+03 0.00e+00 - 0 0 0 0 0 1106 1.081 22.338 0.549 0 U 7.090e+03 0.00e+00 - 0 0 0 0 0 1107 1.081 22.338 1.361 0 U 8.120e+02 0.00e+00 - 0 0 0 0 0 1108 -0.102 21.395 0.794 0 U -1.526e+03 0.00e+00 - 0 1527 1525 1503 0 1109 -0.102 21.395 0.547 0 U -8.009e+02 0.00e+00 - 0 1527 1525 1464 0 1110 0.737 22.784 1.832 0 U 6.147e+03 0.00e+00 - 0 0 0 0 0 1111 1.836 45.035 2.217 0 U 8.090e+02 0.00e+00 - 0 0 0 0 0 1112 1.078 45.035 1.402 0 U 1.350e+03 0.00e+00 - 0 1424 667 1427 0 1113 2.624 42.446 2.268 0 U 7.678e+02 0.00e+00 - 0 1412 1537 1535 0 1114 1.363 24.750 0.624 0 U 1.515e+03 0.00e+00 - 0 1541 1540 1555 0 1115 1.659 43.359 0.627 0 U 1.177e+03 0.00e+00 - 0 1399 671 1551 0 1116 1.705 30.662 0.648 0 U 4.990e+02 0.00e+00 - 0 1447 663 1551 0 1117 0.727 25.388 1.203 0 U 7.778e+02 0.00e+00 - 0 1550 1548 1383 0 1118 5.211 61.843 0.754 0 U -5.746e+02 0.00e+00 - 0 1341 737 1526 0 1119 1.012 22.266 1.754 0 U 6.063e+02 0.00e+00 - 0 1557 1556 1438 0 1120 1.708 28.169 1.230 0 U 5.580e+02 0.00e+00 - 0 1560 1558 1517 0 1121 2.369 37.927 2.145 0 U 1.228e+03 0.00e+00 - 0 1571 1570 1405 0 1122 1.891 33.682 3.998 0 U 5.942e+02 0.00e+00 - 0 1386 793 1396 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 aliphatic . 5285.4 . . 15604 2 2 H 1 'all H' . 9756.1 . . 15604 2 3 H 1 aliphatic . 9756.1 . . 15604 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $CARA . . 15604 2 10 $XEASY . . 15604 2 stop_ save_ save_13Caro _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 13Caro _Spectral_peak_list.Entry_ID 15604 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D 1H-15N,13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 C13 #INAME 3 H1 1 7.180 131.899 4.856 0 U -1.075e+03 0.00e+00 - 0 1700 1701 1356 0 # 47 PHE HD 2 7.180 131.899 2.398 0 U -2.562e+03 0.00e+00 - 0 1700 1701 1442 0 # 47 PHE HD 3 6.772 130.366 7.151 0 U -2.615e+03 0.00e+00 - 0 1697 1696 1694 0 # 36 PHE HE 4 7.151 131.659 2.884 0 U -3.004e+03 0.00e+00 - 0 1694 1695 1439 0 # 36 PHE HD 5 7.151 131.659 9.276 0 U -8.621e+02 0.00e+00 - 0 1694 1695 7 0 # 36 PHE HD 6 6.730 118.142 6.910 0 U -1.793e+04 0.00e+00 - 0 1673 1672 1670 0 # 18 TYR HE 7 7.152 132.575 2.044 0 U -5.264e+02 0.00e+00 - 0 0 0 0 0 # 3 PHE HD 8 6.386 132.812 0.406 0 U -1.171e+03 0.00e+00 - 0 1674 1675 1554 0 # 17 TYR HD 9 6.494 117.290 0.631 0 U -2.619e+03 0.00e+00 - 0 0 0 0 0 # 17 TYR HE 10 6.494 117.290 2.857 0 U -6.363e+02 0.00e+00 - 0 1677 1676 1441 0 # 17 TYR HE 11 6.494 117.290 4.077 0 U -4.817e+02 0.00e+00 - 0 0 0 0 0 # 17 TYR HE 12 6.494 117.290 7.470 0 U -8.872e+02 0.00e+00 - 0 1677 1676 1682 0 # 17 TYR HE 13 6.730 118.142 0.228 0 U -7.667e+02 0.00e+00 - 0 1673 1672 1487 0 # 18 TYR HE 14 6.730 118.142 2.237 0 U -5.988e+02 0.00e+00 - 0 1673 1672 1368 0 # 18 TYR HE 15 6.730 118.142 2.819 0 U -1.331e+03 0.00e+00 - 0 1673 1672 1490 0 # 18 TYR HE 16 6.730 118.142 4.532 0 U -3.550e+03 0.00e+00 - 0 1673 1672 1361 0 # 18 TYR HE 17 6.950 130.850 3.925 0 U -7.768e+02 0.00e+00 - 0 1702 1703 1353 0 # 20 PHE HD 18 6.950 130.850 8.948 0 U -1.357e+03 0.00e+00 - 0 1702 1703 47 0 # 20 PHE HD 19 7.151 131.659 1.687 0 U -6.242e+02 0.00e+00 - 0 1694 1695 1388 0 # 36 PHE HD 20 7.151 131.659 4.610 0 U -5.945e+02 0.00e+00 - 0 1694 1695 1377 0 # 36 PHE HD 21 6.772 130.366 -0.111 0 U -8.773e+02 0.00e+00 - 0 1697 1696 1527 0 # 36 PHE HE 22 6.772 130.366 0.634 0 U -1.301e+03 0.00e+00 - 0 1697 1696 1555 0 # 36 PHE HE 23 7.463 114.640 7.059 0 U -4.726e+03 0.00e+00 - 0 1682 1683 1685 0 # 41 TRP HZ2 24 6.772 130.366 7.401 0 U -1.389e+03 0.00e+00 - 0 1697 1696 1709 0 # 36 PHE HE 25 6.829 128.479 0.418 0 U -2.595e+03 0.00e+00 - 0 1699 1698 1475 0 # 36 PHE HZ 26 6.910 133.015 2.685 0 U -1.107e+03 0.00e+00 - 0 1670 1671 1444 0 # 18 TYR HD 27 7.504 120.810 2.734 0 U -1.488e+03 0.00e+00 - 0 0 0 0 0 # 41 TRP HE3 28 6.910 133.015 3.829 0 U -5.832e+02 0.00e+00 - 0 1670 1671 1414 0 # 18 TYR HD 29 7.504 120.810 8.749 0 U -6.604e+02 0.00e+00 - 0 1707 1706 65 0 # 41 TRP HE3 30 6.910 133.015 6.730 0 U -4.783e+03 0.00e+00 - 0 0 0 0 0 # 18 TYR HD 31 7.059 123.844 2.897 0 U -4.711e+02 0.00e+00 - 0 1685 1684 1439 0 # 41 TRP HH2 32 7.059 123.844 6.487 0 U -7.095e+02 0.00e+00 - 0 1685 1684 1677 0 # 41 TRP HH2 33 7.027 121.204 2.925 0 U -6.604e+02 0.00e+00 - 0 1687 1686 1439 0 # 41 TRP HZ3 34 7.180 131.899 0.342 0 U -7.527e+02 0.00e+00 - 0 0 0 0 0 # 47 PHE HD 35 7.180 131.899 1.835 0 U -7.266e+02 0.00e+00 - 0 1700 1701 1382 0 # 47 PHE HD 36 7.393 131.232 1.710 0 U -1.219e+03 0.00e+00 - 0 1709 1708 1388 0 # 47 PHE HE 37 7.393 131.232 6.795 0 U -1.747e+03 0.00e+00 - 0 0 0 0 0 # 47 PHE HE 38 7.092 129.538 0.923 0 U -4.874e+02 0.00e+00 - 0 1711 1710 1473 0 # 47 PHE HZ 39 7.092 129.538 2.833 0 U -1.642e+03 0.00e+00 - 0 1711 1710 1441 0 # 47 PHE HZ 40 7.092 129.538 6.406 0 U -5.463e+02 0.00e+00 - 0 1711 1710 1674 0 # 47 PHE HZ 41 7.059 123.844 7.472 0 U -4.345e+03 0.00e+00 - 0 1685 1684 1682 0 # 41 TRP HH2 42 7.152 132.575 2.901 0 U -1.586e+03 0.00e+00 - 0 1688 1689 1622 0 # 3 PHE HD 43 7.180 131.899 8.910 0 U -5.463e+02 0.00e+00 - 0 1700 1701 39 0 # 47 PHE HD 44 6.772 130.366 0.402 0 U -1.329e+03 0.00e+00 - 0 1697 1696 1475 0 # 36 PHE HE 45 6.950 130.850 3.388 0 U -6.895e+02 0.00e+00 - 0 1702 1703 1415 0 # 20 PHE HD 46 6.772 130.366 2.686 0 U -6.764e+02 0.00e+00 - 0 1697 1696 1445 0 # 36 PHE HE 47 7.151 131.659 5.149 0 U -3.265e+03 0.00e+00 - 0 1694 1695 1351 0 # 36 PHE HD 48 7.151 131.659 3.477 0 U -3.430e+03 0.00e+00 - 0 1694 1695 1410 0 # 36 PHE HD 49 7.151 131.659 6.772 0 U -4.527e+03 0.00e+00 - 0 1694 1695 1697 0 # 36 PHE HD 50 6.829 128.479 7.112 0 U -1.383e+03 0.00e+00 - 0 0 0 0 0 # 36 PHE HZ 51 7.504 120.810 7.046 0 U -4.175e+03 0.00e+00 - 0 1707 1706 1687 0 # 41 TRP HE3 52 7.463 114.640 1.533 0 U -7.507e+02 0.00e+00 - 0 1682 1683 1425 0 # 41 TRP HZ2 53 7.059 123.844 3.500 0 U -6.272e+02 0.00e+00 - 0 1685 1684 1410 0 # 41 TRP HH2 54 7.152 132.575 5.014 0 U -6.995e+02 0.00e+00 - 0 1688 1689 1619 0 # 3 PHE HD 55 7.027 121.204 7.504 0 U -3.004e+03 0.00e+00 - 0 1687 1686 1707 0 # 41 TRP HZ3 56 7.152 132.575 3.082 0 U -2.530e+03 0.00e+00 - 0 1688 1689 1621 0 # 3 PHE HD 57 7.152 132.575 3.797 0 U -7.537e+02 0.00e+00 - 0 1688 1689 1458 0 # 3 PHE HD 58 6.386 132.812 0.624 0 U -8.450e+02 0.00e+00 - 0 0 0 0 0 # 17 TYR HD 59 6.494 117.290 0.396 0 U -2.036e+03 0.00e+00 - 0 1677 1676 1554 0 # 17 TYR HE 60 6.494 117.290 1.672 0 U -4.860e+02 0.00e+00 - 0 1677 1676 1388 0 # 17 TYR HE 61 7.312 127.764 3.477 0 U -7.547e+02 0.00e+00 - 0 1678 1679 1652 0 # 41 TRP HD1 62 6.910 133.015 3.989 0 U -1.476e+03 0.00e+00 - 0 1670 1671 1360 0 # 18 TYR HD 63 6.730 118.142 0.700 0 U -2.351e+03 0.00e+00 - 0 1673 1672 1480 0 # 18 TYR HE 64 7.312 127.764 4.734 0 U -5.704e+02 0.00e+00 - 0 1678 1679 1646 0 # 41 TRP HD1 65 6.730 118.142 4.008 0 U -6.094e+02 0.00e+00 - 0 1673 1672 1360 0 # 18 TYR HE 66 6.730 118.142 4.762 0 U -2.711e+03 0.00e+00 - 0 0 0 0 0 # 18 TYR HE 67 6.950 130.850 4.355 0 U -5.626e+02 0.00e+00 - 0 1702 1703 1365 0 # 20 PHE HD 68 7.151 131.659 0.639 0 U -2.795e+03 0.00e+00 - 0 1694 1695 1555 0 # 36 PHE HD 69 7.151 131.659 2.676 0 U -8.460e+02 0.00e+00 - 0 1694 1695 1445 0 # 36 PHE HD 70 7.151 131.659 8.873 0 U -6.774e+02 0.00e+00 - 0 1694 1695 69 0 # 36 PHE HD 71 7.504 120.810 3.493 0 U -7.818e+02 0.00e+00 - 0 1707 1706 1652 0 # 41 TRP HE3 72 6.772 130.366 1.693 0 U -1.854e+03 0.00e+00 - 0 1697 1696 1388 0 # 36 PHE HE 73 6.772 130.366 3.403 0 U -8.149e+02 0.00e+00 - 0 0 0 0 0 # 36 PHE HE 74 6.829 128.479 -0.087 0 U -7.567e+02 0.00e+00 - 0 1699 1698 1527 0 # 36 PHE HZ 75 6.829 128.479 1.800 0 U -6.312e+02 0.00e+00 - 0 1699 1698 1382 0 # 36 PHE HZ 76 6.829 128.479 7.404 0 U -1.412e+03 0.00e+00 - 0 1699 1698 1709 0 # 36 PHE HZ 77 7.504 120.810 4.838 0 U -8.099e+02 0.00e+00 - 0 1707 1706 1349 0 # 41 TRP HE3 78 7.504 120.810 7.936 0 U -6.192e+02 0.00e+00 - 0 0 0 0 0 # 41 TRP HE3 79 7.463 114.640 1.385 0 U -5.044e+02 0.00e+00 - 0 1682 1683 1541 0 # 41 TRP HZ2 80 7.463 114.640 1.679 0 U -9.568e+02 0.00e+00 - 0 1682 1683 1543 0 # 41 TRP HZ2 81 7.092 129.538 7.393 0 U -4.771e+03 0.00e+00 - 0 1711 1710 1709 0 # 47 PHE HZ 82 7.059 123.844 8.573 0 U -5.973e+02 0.00e+00 - 0 0 0 0 0 # 41 TRP HH2 83 7.027 121.204 3.469 0 U -7.617e+02 0.00e+00 - 0 1687 1686 1410 0 # 41 TRP HZ3 84 7.180 131.899 0.729 0 U -3.097e+03 0.00e+00 - 0 1700 1701 1526 0 # 47 PHE HD 85 7.393 131.232 0.410 0 U -1.228e+03 0.00e+00 - 0 0 0 0 0 # 47 PHE HE 86 7.393 131.232 1.829 0 U -1.029e+03 0.00e+00 - 0 1709 1708 1382 0 # 47 PHE HE 87 7.092 129.538 0.415 0 U -2.062e+03 0.00e+00 - 0 0 0 0 0 # 47 PHE HZ 88 7.092 129.538 1.714 0 U -9.369e+02 0.00e+00 - 0 1711 1710 1388 0 # 47 PHE HZ 89 7.092 129.538 6.793 0 U -1.775e+03 0.00e+00 - 0 0 0 0 0 # 47 PHE HZ 90 7.312 127.764 3.245 0 U -1.685e+03 0.00e+00 - 0 1678 1679 1653 0 # 41 TRP HD1 91 7.249 131.108 6.950 0 U -1.652e+04 0.00e+00 - 0 1705 1704 1702 0 # 20 PHE HE 92 7.463 114.640 10.159 0 U -1.369e+03 0.00e+00 - 0 1682 1683 1680 0 # 41 TRP HZ2 93 6.730 118.142 2.656 0 U -6.533e+02 0.00e+00 - 0 1673 1672 1444 0 # 18 TYR HE 94 6.950 130.850 7.249 0 U -1.875e+04 0.00e+00 - 0 1702 1703 1705 0 # 20 PHE HD 95 6.494 117.290 7.072 0 U -1.795e+03 0.00e+00 - 0 1677 1676 1685 0 # 17 TYR HE 96 6.386 132.812 2.814 0 U -2.787e+03 0.00e+00 - 0 1674 1675 1441 0 # 17 TYR HD 97 6.386 132.812 3.917 0 U -7.657e+02 0.00e+00 - 0 1674 1675 1353 0 # 17 TYR HD 98 7.312 127.764 10.159 0 U -3.510e+03 0.00e+00 - 0 1678 1679 1680 0 # 41 TRP HD1 99 6.950 130.850 2.660 0 U -1.259e+03 0.00e+00 - 0 1702 1703 1445 0 # 20 PHE HD 100 6.950 130.850 7.526 0 U -5.009e+02 0.00e+00 - 0 1702 1703 77 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 aromatic . 5285.4 . . 15604 3 2 H 1 'all H' . 4878.05 . . 15604 3 3 H 1 aromatic . 9756.1 . . 15604 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $CARA . . 15604 3 10 $XEASY . . 15604 3 stop_ save_