NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
627613 | 6gif | 34270 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gif save_distance_constraint_statistics_1 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 1 _Distance_constraint_stats_list.Constraint_count 390 _Distance_constraint_stats_list.Viol_count 482 _Distance_constraint_stats_list.Viol_total 301.320 _Distance_constraint_stats_list.Viol_max 0.479 _Distance_constraint_stats_list.Viol_rms 0.0275 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0077 _Distance_constraint_stats_list.Viol_average_violations_only 0.0625 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details ; Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * ID of the restraint list. * 5 * Number of restraints in list. * 6 * Number of violated restraints (each model violation is used). * 7 * Sum of violations in Angstrom. * 8 * Maximum violation of a restraint without averaging in any way. * 9 * Rms of violations over all restraints. * 10 * Average violation over all restraints. * 11 * Average violation over violated restraints. This violation is averaged over only those models in which the restraint is violated. These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998). * 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table. * 13 * This tag Description of the tags in the per residue table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Maximum violation in ensemble of models (without any averaging) * 5 * Model number with the maximum violation * 6 * Number of models with a violation above cutoff * 7 * List of models (1 character per model) with a violation above cutoff. An '*' marks a violation above the cutoff. A '+' indicates the largest violation above the cutoff and a '-' marks the smallest violation over cutoff. For models 5, 15, 25,... a ' ' is replaced by a '.'. For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1. * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the per restraint table below: * 1 * Restraint ID within restraint list. First node, FIRST member, first atom's: * 2 * Chain identifier (can be absent if none defined) * 3 * Residue number * 4 * Residue name * 5 * Name of (pseudo-)atom First node, SECOND member, first atom's: * 6 * Chain identifier (can be absent if none defined) * 7 * Residue number * 8 * Residue name * 9 * Name of (pseudo-)atom FIRST node's: * 10 * Target distance value (Angstrom) * 11 * Lower bound distance (Angstrom) * 12 * Upper bound distance (Angstrom) * 13 * Average distance in ensemble of models * 14 * Minimum distance in ensemble of models * 15 * Maximum distance in ensemble of models * 16 * Maximum violation (without any averaging) * 17 * Model number with the maximum violation * 18 * Number of models with a violation above cutoff * 19 * List of models with a violation above cutoff. See description above. * 20 * Administrative tag * 21 * Administrative tag ; loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 MET 0.000 0.000 . 0 "[ . 1]" 1 2 ALA 0.000 0.000 . 0 "[ . 1]" 1 3 THR 0.000 0.000 . 0 "[ . 1]" 1 4 LYS 0.165 0.089 4 0 "[ . 1]" 1 5 HIS 0.165 0.089 4 0 "[ . 1]" 1 6 GLY 0.000 0.000 . 0 "[ . 1]" 1 7 LYS 0.015 0.012 7 0 "[ . 1]" 1 8 ASN 0.015 0.012 7 0 "[ . 1]" 1 9 SER 2.861 0.479 9 0 "[ . 1]" 1 10 TRP 3.680 0.479 9 0 "[ . 1]" 1 11 LYS 0.308 0.049 10 0 "[ . 1]" 1 12 THR 2.611 0.168 10 0 "[ . 1]" 1 13 LEU 5.418 0.217 7 0 "[ . 1]" 1 14 TYR 5.928 0.217 7 0 "[ . 1]" 1 15 LEU 1.197 0.109 4 0 "[ . 1]" 1 16 LYS 3.903 0.159 8 0 "[ . 1]" 1 17 ILE 3.153 0.118 4 0 "[ . 1]" 1 18 SER 0.321 0.058 4 0 "[ . 1]" 1 19 PHE 2.171 0.090 5 0 "[ . 1]" 1 20 LEU 1.305 0.104 5 0 "[ . 1]" 1 21 GLY 0.000 0.000 . 0 "[ . 1]" 1 22 CYS 4.303 0.175 1 0 "[ . 1]" 1 23 LYS 4.654 0.185 6 0 "[ . 1]" 1 24 VAL 6.313 0.175 1 0 "[ . 1]" 1 25 VAL 3.884 0.185 6 0 "[ . 1]" 1 26 ALA 1.927 0.095 1 0 "[ . 1]" 1 27 LEU 3.152 0.142 6 0 "[ . 1]" 1 28 LEU 0.257 0.024 6 0 "[ . 1]" 1 29 LYS 0.577 0.073 10 0 "[ . 1]" 1 30 ARG 1.981 0.122 6 0 "[ . 1]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 MET HA 1 2 ALA H . . 4.380 2.605 2.144 3.514 . 0 0 "[ . 1]" 1 2 1 1 MET QG 1 2 ALA H . . 5.980 3.767 2.662 4.822 . 0 0 "[ . 1]" 1 3 1 2 ALA HA 1 3 THR H . . 4.250 2.644 2.230 3.113 . 0 0 "[ . 1]" 1 4 1 2 ALA MB 1 3 THR H . . 5.090 3.290 2.031 3.720 . 0 0 "[ . 1]" 1 5 1 3 THR HA 1 4 LYS H . . 4.180 2.461 2.106 3.108 . 0 0 "[ . 1]" 1 6 1 3 THR HB 1 4 LYS H . . 4.940 4.206 3.943 4.434 . 0 0 "[ . 1]" 1 7 1 3 THR MG 1 4 LYS H . . 5.440 3.771 2.469 4.384 . 0 0 "[ . 1]" 1 8 1 4 LYS H 1 5 HIS H . . 4.380 3.323 2.291 4.185 . 0 0 "[ . 1]" 1 9 1 4 LYS HA 1 5 HIS H . . 4.150 2.559 2.193 3.068 . 0 0 "[ . 1]" 1 10 1 4 LYS HB2 1 5 HIS H . . 5.060 4.303 3.809 4.524 . 0 0 "[ . 1]" 1 11 1 4 LYS HB3 1 5 HIS H . . 5.310 4.340 3.942 4.605 . 0 0 "[ . 1]" 1 12 1 4 LYS QD 1 5 HIS H . . 5.710 5.178 4.255 5.799 0.089 4 0 "[ . 1]" 1 13 1 5 HIS HB2 1 6 GLY H . . 5.090 4.003 2.722 4.638 . 0 0 "[ . 1]" 1 14 1 5 HIS HB3 1 6 GLY H . . 5.120 4.174 3.880 4.440 . 0 0 "[ . 1]" 1 15 1 6 GLY HA2 1 7 LYS H . . 4.370 2.531 2.144 3.458 . 0 0 "[ . 1]" 1 16 1 6 GLY HA2 1 8 ASN H . . 5.440 4.212 3.073 5.388 . 0 0 "[ . 1]" 1 17 1 6 GLY HA3 1 7 LYS H . . 4.360 2.891 2.342 3.483 . 0 0 "[ . 1]" 1 18 1 7 LYS H 1 8 ASN H . . 4.130 3.128 2.254 4.142 0.012 7 0 "[ . 1]" 1 19 1 7 LYS HA 1 8 ASN H . . 4.150 2.724 2.192 3.188 . 0 0 "[ . 1]" 1 20 1 7 LYS HA 1 8 ASN QB . . 5.430 4.870 4.518 5.212 . 0 0 "[ . 1]" 1 21 1 7 LYS HA 1 10 TRP HB3 . . 5.990 5.167 4.445 5.695 . 0 0 "[ . 1]" 1 22 1 7 LYS HA 1 10 TRP HD1 . . 5.060 3.427 2.790 4.059 . 0 0 "[ . 1]" 1 23 1 7 LYS QB 1 8 ASN H . . 4.770 3.683 3.348 3.876 . 0 0 "[ . 1]" 1 24 1 7 LYS QB 1 8 ASN QB . . 5.600 4.752 3.573 5.323 . 0 0 "[ . 1]" 1 25 1 7 LYS HG2 1 8 ASN H . . 5.860 4.912 3.659 5.697 . 0 0 "[ . 1]" 1 26 1 7 LYS HG3 1 8 ASN H . . 5.700 4.453 3.329 4.795 . 0 0 "[ . 1]" 1 27 1 7 LYS HG3 1 8 ASN QB . . 5.960 4.888 3.537 5.963 0.003 10 0 "[ . 1]" 1 28 1 8 ASN H 1 9 SER H . . 3.850 1.923 1.816 2.108 . 0 0 "[ . 1]" 1 29 1 8 ASN HA 1 9 SER H . . 6.000 3.465 3.397 3.542 . 0 0 "[ . 1]" 1 30 1 8 ASN HA 1 10 TRP H . . 4.520 4.072 3.881 4.290 . 0 0 "[ . 1]" 1 31 1 8 ASN QB 1 9 SER H . . 4.570 3.505 3.014 3.707 . 0 0 "[ . 1]" 1 32 1 8 ASN QB 1 10 TRP H . . 5.600 5.119 4.848 5.309 . 0 0 "[ . 1]" 1 33 1 8 ASN QB 1 10 TRP HD1 . . 5.760 5.213 4.909 5.520 . 0 0 "[ . 1]" 1 34 1 8 ASN QB 1 11 LYS H . . 5.660 4.442 4.310 4.513 . 0 0 "[ . 1]" 1 35 1 8 ASN QB 1 11 LYS HB2 . . 5.330 4.142 3.914 4.231 . 0 0 "[ . 1]" 1 36 1 8 ASN QB 1 11 LYS HB3 . . 4.880 3.610 3.277 3.864 . 0 0 "[ . 1]" 1 37 1 8 ASN QB 1 11 LYS QD . . 4.940 4.133 3.780 4.391 . 0 0 "[ . 1]" 1 38 1 8 ASN QB 1 11 LYS QG . . 5.560 5.089 4.828 5.191 . 0 0 "[ . 1]" 1 39 1 8 ASN QB 1 12 THR MG . . 5.470 5.065 4.787 5.375 . 0 0 "[ . 1]" 1 40 1 9 SER H 1 10 TRP H . . 3.810 2.986 2.886 3.063 . 0 0 "[ . 1]" 1 41 1 9 SER H 1 11 LYS H . . 5.670 4.099 4.018 4.215 . 0 0 "[ . 1]" 1 42 1 9 SER H 1 12 THR H . . 5.310 4.538 4.492 4.608 . 0 0 "[ . 1]" 1 43 1 9 SER H 1 12 THR MG . . 5.550 5.691 5.651 5.718 0.168 10 0 "[ . 1]" 1 44 1 9 SER HA 1 10 TRP H . . 6.000 3.568 3.554 3.586 . 0 0 "[ . 1]" 1 45 1 9 SER HA 1 10 TRP HD1 . . 5.930 5.930 5.884 5.959 0.029 1 0 "[ . 1]" 1 46 1 9 SER HA 1 11 LYS H . . 5.330 3.936 3.865 3.989 . 0 0 "[ . 1]" 1 47 1 9 SER HA 1 12 THR H . . 5.130 3.098 2.958 3.160 . 0 0 "[ . 1]" 1 48 1 9 SER HA 1 12 THR HA . . 4.930 4.882 4.712 4.960 0.030 1 0 "[ . 1]" 1 49 1 9 SER HA 1 12 THR MG . . 5.580 3.709 3.574 3.788 . 0 0 "[ . 1]" 1 50 1 9 SER HB2 1 10 TRP H . . 4.670 3.175 2.572 3.998 . 0 0 "[ . 1]" 1 51 1 9 SER HB2 1 10 TRP HD1 . . 5.800 5.415 4.773 6.279 0.479 9 0 "[ . 1]" 1 52 1 9 SER HB3 1 10 TRP H . . 4.830 3.312 2.533 3.829 . 0 0 "[ . 1]" 1 53 1 10 TRP H 1 11 LYS H . . 3.470 2.510 2.481 2.547 . 0 0 "[ . 1]" 1 54 1 10 TRP H 1 11 LYS HA . . 5.560 5.154 5.125 5.183 . 0 0 "[ . 1]" 1 55 1 10 TRP H 1 11 LYS HB2 . . 5.410 4.416 4.389 4.448 . 0 0 "[ . 1]" 1 56 1 10 TRP H 1 11 LYS HB3 . . 5.320 5.115 5.045 5.223 . 0 0 "[ . 1]" 1 57 1 10 TRP H 1 13 LEU QB . . 5.550 5.644 5.619 5.656 0.106 1 0 "[ . 1]" 1 58 1 10 TRP H 1 13 LEU QD . . 5.430 3.930 3.857 3.991 . 0 0 "[ . 1]" 1 59 1 10 TRP H 1 13 LEU HG . . 5.340 3.979 3.915 4.007 . 0 0 "[ . 1]" 1 60 1 10 TRP HA 1 11 LYS H . . 4.830 3.433 3.424 3.449 . 0 0 "[ . 1]" 1 61 1 10 TRP HA 1 12 THR H . . 5.870 4.240 4.171 4.305 . 0 0 "[ . 1]" 1 62 1 10 TRP HA 1 13 LEU H . . 4.920 3.395 3.335 3.445 . 0 0 "[ . 1]" 1 63 1 10 TRP HA 1 13 LEU QB . . 5.420 3.362 3.347 3.380 . 0 0 "[ . 1]" 1 64 1 10 TRP HA 1 13 LEU QD . . 5.780 2.162 2.109 2.230 . 0 0 "[ . 1]" 1 65 1 10 TRP HA 1 13 LEU HG . . 6.000 1.830 1.799 1.866 . 0 0 "[ . 1]" 1 66 1 10 TRP HB2 1 11 LYS H . . 4.980 4.025 4.004 4.042 . 0 0 "[ . 1]" 1 67 1 10 TRP HB2 1 12 THR H . . 5.910 5.638 5.579 5.699 . 0 0 "[ . 1]" 1 68 1 10 TRP HB2 1 13 LEU QB . . 5.540 4.580 4.526 4.631 . 0 0 "[ . 1]" 1 69 1 10 TRP HB2 1 13 LEU QD . . 5.230 3.297 3.227 3.373 . 0 0 "[ . 1]" 1 70 1 10 TRP HB2 1 13 LEU HG . . 5.770 4.000 3.951 4.038 . 0 0 "[ . 1]" 1 71 1 10 TRP HB3 1 11 LYS H . . 5.020 3.783 3.760 3.800 . 0 0 "[ . 1]" 1 72 1 10 TRP HB3 1 13 LEU QB . . 5.620 5.547 5.517 5.581 . 0 0 "[ . 1]" 1 73 1 10 TRP HB3 1 13 LEU QD . . 5.340 3.794 3.732 3.857 . 0 0 "[ . 1]" 1 74 1 10 TRP HB3 1 13 LEU HG . . 5.890 4.389 4.359 4.428 . 0 0 "[ . 1]" 1 75 1 10 TRP HD1 1 11 LYS HA . . 5.890 5.482 5.454 5.509 . 0 0 "[ . 1]" 1 76 1 10 TRP HE3 1 11 LYS HA . . 4.010 3.262 3.230 3.287 . 0 0 "[ . 1]" 1 77 1 10 TRP HE3 1 11 LYS QG . . 5.830 4.507 4.455 4.570 . 0 0 "[ . 1]" 1 78 1 10 TRP HE3 1 13 LEU QB . . 5.210 4.356 4.290 4.440 . 0 0 "[ . 1]" 1 79 1 10 TRP HE3 1 13 LEU HG . . 4.730 4.798 4.773 4.815 0.085 9 0 "[ . 1]" 1 80 1 10 TRP HE3 1 14 TYR HA . . 5.000 5.042 5.014 5.076 0.076 7 0 "[ . 1]" 1 81 1 10 TRP HE3 1 14 TYR HB2 . . 4.400 2.932 2.894 3.018 . 0 0 "[ . 1]" 1 82 1 10 TRP HE3 1 14 TYR HB3 . . 4.890 4.359 4.301 4.503 . 0 0 "[ . 1]" 1 83 1 10 TRP HH2 1 11 LYS QE . . 6.000 6.031 6.000 6.049 0.049 10 0 "[ . 1]" 1 84 1 10 TRP HZ2 1 11 LYS HB3 . . 5.940 5.361 5.261 5.421 . 0 0 "[ . 1]" 1 85 1 10 TRP HZ2 1 11 LYS QE . . 6.000 5.936 5.865 5.964 . 0 0 "[ . 1]" 1 86 1 10 TRP HZ3 1 11 LYS HA . . 5.360 3.716 3.683 3.741 . 0 0 "[ . 1]" 1 87 1 10 TRP HZ3 1 14 TYR HB2 . . 5.660 3.373 3.322 3.431 . 0 0 "[ . 1]" 1 88 1 10 TRP HZ3 1 14 TYR HB3 . . 5.940 3.929 3.857 4.080 . 0 0 "[ . 1]" 1 89 1 11 LYS H 1 12 THR HA . . 5.250 4.870 4.857 4.887 . 0 0 "[ . 1]" 1 90 1 11 LYS H 1 12 THR HB . . 4.930 4.742 4.656 4.804 . 0 0 "[ . 1]" 1 91 1 11 LYS H 1 12 THR MG . . 5.480 5.407 5.398 5.420 . 0 0 "[ . 1]" 1 92 1 11 LYS H 1 13 LEU QD . . 5.550 4.385 4.341 4.461 . 0 0 "[ . 1]" 1 93 1 11 LYS H 1 14 TYR HB2 . . 6.000 4.432 4.406 4.460 . 0 0 "[ . 1]" 1 94 1 11 LYS H 1 14 TYR HB3 . . 5.770 5.142 5.082 5.224 . 0 0 "[ . 1]" 1 95 1 11 LYS HA 1 12 THR H . . 4.720 3.431 3.416 3.451 . 0 0 "[ . 1]" 1 96 1 11 LYS HA 1 13 LEU H . . 5.150 4.074 3.990 4.166 . 0 0 "[ . 1]" 1 97 1 11 LYS HA 1 13 LEU QB . . 5.190 4.661 4.576 4.729 . 0 0 "[ . 1]" 1 98 1 11 LYS HA 1 14 TYR H . . 3.980 3.067 3.027 3.116 . 0 0 "[ . 1]" 1 99 1 11 LYS HA 1 14 TYR HA . . 4.940 4.593 4.540 4.629 . 0 0 "[ . 1]" 1 100 1 11 LYS HA 1 14 TYR QD . . 4.220 3.834 3.779 3.889 . 0 0 "[ . 1]" 1 101 1 11 LYS HA 1 14 TYR QE . . 5.760 5.600 5.547 5.655 . 0 0 "[ . 1]" 1 102 1 11 LYS HB2 1 12 THR H . . 4.720 3.556 3.512 3.598 . 0 0 "[ . 1]" 1 103 1 11 LYS HB3 1 12 THR H . . 4.640 2.808 2.777 2.849 . 0 0 "[ . 1]" 1 104 1 11 LYS HB3 1 14 TYR HB3 . . 5.670 4.687 4.663 4.721 . 0 0 "[ . 1]" 1 105 1 11 LYS QD 1 14 TYR QD . . 5.430 5.317 5.305 5.325 . 0 0 "[ . 1]" 1 106 1 11 LYS QE 1 12 THR MG . . 4.850 4.308 4.296 4.325 . 0 0 "[ . 1]" 1 107 1 11 LYS QE 1 13 LEU H . . 5.700 5.339 5.286 5.389 . 0 0 "[ . 1]" 1 108 1 11 LYS QG 1 12 THR H . . 5.140 4.319 4.288 4.346 . 0 0 "[ . 1]" 1 109 1 12 THR H 1 13 LEU H . . 3.780 2.498 2.473 2.526 . 0 0 "[ . 1]" 1 110 1 12 THR H 1 13 LEU HA . . 5.350 5.160 5.142 5.179 . 0 0 "[ . 1]" 1 111 1 12 THR H 1 13 LEU QB . . 5.380 4.825 4.780 4.860 . 0 0 "[ . 1]" 1 112 1 12 THR H 1 13 LEU QD . . 4.820 3.948 3.906 4.015 . 0 0 "[ . 1]" 1 113 1 12 THR H 1 14 TYR H . . 5.230 3.552 3.524 3.603 . 0 0 "[ . 1]" 1 114 1 12 THR H 1 15 LEU H . . 5.620 4.645 4.597 4.687 . 0 0 "[ . 1]" 1 115 1 12 THR H 1 15 LEU QB . . 5.560 5.562 5.545 5.584 0.024 7 0 "[ . 1]" 1 116 1 12 THR HA 1 13 LEU H . . 3.710 3.512 3.503 3.527 . 0 0 "[ . 1]" 1 117 1 12 THR HB 1 13 LEU H . . 4.060 2.783 2.667 2.861 . 0 0 "[ . 1]" 1 118 1 12 THR HB 1 13 LEU QB . . 6.000 5.008 4.925 5.085 . 0 0 "[ . 1]" 1 119 1 12 THR HB 1 13 LEU HG . . 4.650 4.140 4.084 4.214 . 0 0 "[ . 1]" 1 120 1 12 THR MG 1 13 LEU H . . 4.400 3.961 3.917 3.995 . 0 0 "[ . 1]" 1 121 1 12 THR MG 1 13 LEU HA . . 4.380 4.389 4.327 4.413 0.033 7 0 "[ . 1]" 1 122 1 12 THR MG 1 14 TYR H . . 5.540 4.771 4.746 4.808 . 0 0 "[ . 1]" 1 123 1 12 THR MG 1 15 LEU H . . 5.310 4.940 4.879 5.020 . 0 0 "[ . 1]" 1 124 1 12 THR MG 1 16 LYS H . . 5.040 4.680 4.639 4.732 . 0 0 "[ . 1]" 1 125 1 12 THR MG 1 16 LYS HA . . 5.580 5.668 5.632 5.706 0.126 2 0 "[ . 1]" 1 126 1 12 THR MG 1 16 LYS QE . . 6.000 5.533 5.222 6.016 0.016 9 0 "[ . 1]" 1 127 1 13 LEU H 1 14 TYR H . . 3.500 2.404 2.362 2.457 . 0 0 "[ . 1]" 1 128 1 13 LEU H 1 14 TYR HB2 . . 5.380 4.030 3.971 4.115 . 0 0 "[ . 1]" 1 129 1 13 LEU H 1 14 TYR HB3 . . 5.500 4.884 4.841 4.954 . 0 0 "[ . 1]" 1 130 1 13 LEU H 1 15 LEU H . . 4.460 4.460 4.433 4.474 0.014 9 0 "[ . 1]" 1 131 1 13 LEU HA 1 16 LYS HB2 . . 3.690 3.830 3.814 3.849 0.159 8 0 "[ . 1]" 1 132 1 13 LEU HA 1 16 LYS HB3 . . 3.790 2.775 2.643 2.875 . 0 0 "[ . 1]" 1 133 1 13 LEU HA 1 16 LYS QG . . 5.030 4.121 3.976 4.226 . 0 0 "[ . 1]" 1 134 1 13 LEU HA 1 17 ILE MD . . 3.980 3.788 3.722 3.868 . 0 0 "[ . 1]" 1 135 1 13 LEU QB 1 14 TYR H . . 4.450 2.884 2.868 2.918 . 0 0 "[ . 1]" 1 136 1 13 LEU QB 1 14 TYR HB2 . . 5.290 3.413 3.376 3.460 . 0 0 "[ . 1]" 1 137 1 13 LEU QB 1 14 TYR HB3 . . 5.350 4.747 4.714 4.786 . 0 0 "[ . 1]" 1 138 1 13 LEU QB 1 14 TYR QD . . 4.850 3.765 3.748 3.800 . 0 0 "[ . 1]" 1 139 1 13 LEU QB 1 14 TYR QE . . 5.680 5.721 5.699 5.736 0.056 8 0 "[ . 1]" 1 140 1 13 LEU QB 1 15 LEU H . . 6.000 4.997 4.961 5.026 . 0 0 "[ . 1]" 1 141 1 13 LEU HG 1 14 TYR H . . 3.750 3.703 3.668 3.744 . 0 0 "[ . 1]" 1 142 1 13 LEU HG 1 14 TYR HA . . 6.000 5.488 5.454 5.521 . 0 0 "[ . 1]" 1 143 1 13 LEU HG 1 14 TYR QD . . 5.200 5.381 5.357 5.417 0.217 7 0 "[ . 1]" 1 144 1 14 TYR H 1 15 LEU QD . . 3.800 3.787 3.783 3.793 . 0 0 "[ . 1]" 1 145 1 14 TYR H 1 15 LEU HG . . 4.700 4.040 3.842 4.215 . 0 0 "[ . 1]" 1 146 1 14 TYR H 1 16 LYS H . . 4.410 3.263 3.220 3.298 . 0 0 "[ . 1]" 1 147 1 14 TYR H 1 17 ILE HB . . 4.080 4.187 4.180 4.198 0.118 4 0 "[ . 1]" 1 148 1 14 TYR H 1 17 ILE MD . . 5.470 4.776 4.753 4.803 . 0 0 "[ . 1]" 1 149 1 14 TYR HA 1 15 LEU H . . 3.520 3.538 3.529 3.542 0.022 1 0 "[ . 1]" 1 150 1 14 TYR HA 1 15 LEU QD . . 6.000 5.342 5.324 5.356 . 0 0 "[ . 1]" 1 151 1 14 TYR HA 1 16 LYS H . . 3.810 3.843 3.828 3.852 0.042 4 0 "[ . 1]" 1 152 1 14 TYR HA 1 17 ILE H . . 4.010 2.938 2.868 3.002 . 0 0 "[ . 1]" 1 153 1 14 TYR HA 1 17 ILE MD . . 3.830 3.500 3.470 3.523 . 0 0 "[ . 1]" 1 154 1 14 TYR HA 1 17 ILE QG . . 4.740 3.716 3.668 3.757 . 0 0 "[ . 1]" 1 155 1 14 TYR HB2 1 15 LEU H . . 3.810 3.414 3.382 3.456 . 0 0 "[ . 1]" 1 156 1 14 TYR HB2 1 17 ILE HB . . 4.970 4.532 4.484 4.576 . 0 0 "[ . 1]" 1 157 1 14 TYR HB2 1 17 ILE MD . . 5.540 5.250 5.220 5.282 . 0 0 "[ . 1]" 1 158 1 14 TYR HB2 1 17 ILE MG . . 4.400 4.408 4.390 4.439 0.039 4 0 "[ . 1]" 1 159 1 14 TYR HB3 1 15 LEU H . . 3.660 2.310 2.253 2.376 . 0 0 "[ . 1]" 1 160 1 14 TYR HB3 1 17 ILE HB . . 5.220 4.854 4.792 4.893 . 0 0 "[ . 1]" 1 161 1 14 TYR HB3 1 17 ILE MD . . 5.910 5.973 5.956 5.991 0.081 1 0 "[ . 1]" 1 162 1 14 TYR HB3 1 17 ILE MG . . 4.620 4.335 4.289 4.371 . 0 0 "[ . 1]" 1 163 1 14 TYR QD 1 15 LEU H . . 4.600 3.778 3.740 3.844 . 0 0 "[ . 1]" 1 164 1 14 TYR QD 1 15 LEU HA . . 4.360 3.704 3.673 3.731 . 0 0 "[ . 1]" 1 165 1 14 TYR QD 1 15 LEU QB . . 5.180 4.377 4.362 4.386 . 0 0 "[ . 1]" 1 166 1 14 TYR QD 1 17 ILE MD . . 4.700 4.701 4.682 4.708 0.008 8 0 "[ . 1]" 1 167 1 14 TYR QD 1 17 ILE MG . . 3.520 3.326 3.259 3.369 . 0 0 "[ . 1]" 1 168 1 14 TYR QE 1 15 LEU HA . . 5.470 5.563 5.545 5.579 0.109 4 0 "[ . 1]" 1 169 1 14 TYR QE 1 17 ILE MD . . 5.950 5.684 5.591 5.728 . 0 0 "[ . 1]" 1 170 1 14 TYR QE 1 17 ILE MG . . 3.900 3.591 3.477 3.646 . 0 0 "[ . 1]" 1 171 1 14 TYR QE 1 18 SER HB2 . . 5.780 4.913 4.335 5.785 0.005 4 0 "[ . 1]" 1 172 1 15 LEU H 1 16 LYS H . . 3.590 2.463 2.427 2.499 . 0 0 "[ . 1]" 1 173 1 15 LEU H 1 16 LYS HA . . 5.310 5.124 5.093 5.158 . 0 0 "[ . 1]" 1 174 1 15 LEU H 1 16 LYS HB2 . . 5.640 4.868 4.809 4.911 . 0 0 "[ . 1]" 1 175 1 15 LEU HA 1 16 LYS H . . 3.880 3.416 3.405 3.426 . 0 0 "[ . 1]" 1 176 1 15 LEU HA 1 17 ILE H . . 5.820 4.358 4.199 4.479 . 0 0 "[ . 1]" 1 177 1 15 LEU HG 1 16 LYS H . . 3.830 2.233 2.177 2.296 . 0 0 "[ . 1]" 1 178 1 15 LEU HG 1 16 LYS HA . . 5.060 3.755 3.620 3.883 . 0 0 "[ . 1]" 1 179 1 16 LYS H 1 17 ILE H . . 3.710 2.274 2.241 2.313 . 0 0 "[ . 1]" 1 180 1 16 LYS H 1 17 ILE MD . . 4.830 4.873 4.857 4.888 0.058 4 0 "[ . 1]" 1 181 1 16 LYS H 1 17 ILE MG . . 6.000 4.462 4.442 4.492 . 0 0 "[ . 1]" 1 182 1 16 LYS H 1 19 PHE QB . . 5.270 4.305 4.237 4.349 . 0 0 "[ . 1]" 1 183 1 16 LYS H 1 20 LEU H . . 6.000 6.068 6.031 6.104 0.104 5 0 "[ . 1]" 1 184 1 16 LYS HA 1 17 ILE H . . 4.440 3.494 3.489 3.498 . 0 0 "[ . 1]" 1 185 1 16 LYS HA 1 17 ILE HA . . 5.770 4.882 4.860 4.906 . 0 0 "[ . 1]" 1 186 1 16 LYS HA 1 17 ILE HB . . 6.000 5.531 5.510 5.551 . 0 0 "[ . 1]" 1 187 1 16 LYS HA 1 17 ILE MG . . 6.000 5.514 5.470 5.536 . 0 0 "[ . 1]" 1 188 1 16 LYS HA 1 18 SER H . . 5.290 4.101 4.019 4.192 . 0 0 "[ . 1]" 1 189 1 16 LYS HA 1 19 PHE H . . 4.200 3.341 3.235 3.405 . 0 0 "[ . 1]" 1 190 1 16 LYS HA 1 19 PHE QB . . 4.370 2.076 1.972 2.170 . 0 0 "[ . 1]" 1 191 1 16 LYS HA 1 19 PHE QD . . 4.580 2.578 2.457 2.708 . 0 0 "[ . 1]" 1 192 1 16 LYS HA 1 20 LEU H . . 5.260 3.968 3.897 4.028 . 0 0 "[ . 1]" 1 193 1 16 LYS HB2 1 17 ILE H . . 4.050 3.765 3.658 3.891 . 0 0 "[ . 1]" 1 194 1 16 LYS HB2 1 19 PHE QB . . 5.990 4.375 4.217 4.493 . 0 0 "[ . 1]" 1 195 1 16 LYS HB3 1 17 ILE H . . 4.260 2.453 2.319 2.621 . 0 0 "[ . 1]" 1 196 1 16 LYS HB3 1 19 PHE QB . . 5.540 4.701 4.614 4.768 . 0 0 "[ . 1]" 1 197 1 16 LYS QD 1 17 ILE H . . 4.370 2.948 2.846 3.032 . 0 0 "[ . 1]" 1 198 1 16 LYS QD 1 17 ILE HA . . 4.410 2.404 2.342 2.476 . 0 0 "[ . 1]" 1 199 1 16 LYS QD 1 18 SER H . . 4.860 4.370 4.353 4.399 . 0 0 "[ . 1]" 1 200 1 16 LYS QD 1 18 SER HA . . 6.000 6.012 5.977 6.042 0.042 6 0 "[ . 1]" 1 201 1 16 LYS QE 1 17 ILE HB . . 5.460 3.899 3.655 4.974 . 0 0 "[ . 1]" 1 202 1 16 LYS QE 1 17 ILE MG . . 6.000 4.953 4.726 5.631 . 0 0 "[ . 1]" 1 203 1 16 LYS QG 1 17 ILE H . . 5.910 4.085 4.013 4.199 . 0 0 "[ . 1]" 1 204 1 16 LYS QG 1 19 PHE QB . . 5.710 3.559 3.414 3.632 . 0 0 "[ . 1]" 1 205 1 17 ILE H 1 18 SER H . . 3.640 2.670 2.585 2.714 . 0 0 "[ . 1]" 1 206 1 17 ILE HA 1 18 SER H . . 3.990 3.443 3.421 3.449 . 0 0 "[ . 1]" 1 207 1 17 ILE HA 1 18 SER HA . . 4.870 4.584 4.561 4.603 . 0 0 "[ . 1]" 1 208 1 17 ILE HA 1 20 LEU H . . 4.120 4.126 3.976 4.164 0.044 2 0 "[ . 1]" 1 209 1 17 ILE HB 1 18 SER H . . 6.000 3.454 3.409 3.516 . 0 0 "[ . 1]" 1 210 1 17 ILE HB 1 18 SER HA . . 6.000 5.299 5.232 5.363 . 0 0 "[ . 1]" 1 211 1 17 ILE HB 1 19 PHE QB . . 6.000 6.054 6.025 6.074 0.074 2 0 "[ . 1]" 1 212 1 17 ILE MD 1 18 SER H . . 5.130 4.694 4.677 4.716 . 0 0 "[ . 1]" 1 213 1 17 ILE MD 1 18 SER HA . . 6.000 5.786 5.768 5.824 . 0 0 "[ . 1]" 1 214 1 17 ILE QG 1 18 SER H . . 5.260 4.360 4.336 4.379 . 0 0 "[ . 1]" 1 215 1 17 ILE QG 1 18 SER HA . . 5.050 4.710 4.681 4.723 . 0 0 "[ . 1]" 1 216 1 17 ILE MG 1 18 SER H . . 3.480 2.303 2.207 2.379 . 0 0 "[ . 1]" 1 217 1 17 ILE MG 1 18 SER HA . . 3.030 2.923 2.861 2.984 . 0 0 "[ . 1]" 1 218 1 17 ILE MG 1 18 SER HB2 . . 4.420 2.994 2.609 3.713 . 0 0 "[ . 1]" 1 219 1 17 ILE MG 1 18 SER HB3 . . 3.920 3.763 3.668 3.978 0.058 4 0 "[ . 1]" 1 220 1 18 SER H 1 19 PHE HA . . 4.990 4.826 4.791 4.840 . 0 0 "[ . 1]" 1 221 1 18 SER H 1 19 PHE QB . . 4.920 3.701 3.669 3.740 . 0 0 "[ . 1]" 1 222 1 18 SER HA 1 19 PHE QB . . 6.000 5.081 5.073 5.094 . 0 0 "[ . 1]" 1 223 1 18 SER HA 1 21 GLY H . . 5.260 3.560 3.424 3.602 . 0 0 "[ . 1]" 1 224 1 18 SER HB2 1 19 PHE H . . 4.300 3.530 2.705 3.896 . 0 0 "[ . 1]" 1 225 1 18 SER HB2 1 19 PHE HA . . 5.760 5.202 4.160 5.667 . 0 0 "[ . 1]" 1 226 1 18 SER HB3 1 19 PHE H . . 3.850 3.072 2.686 3.873 0.023 3 0 "[ . 1]" 1 227 1 19 PHE H 1 20 LEU H . . 3.720 3.002 2.958 3.047 . 0 0 "[ . 1]" 1 228 1 19 PHE HA 1 20 LEU H . . 6.000 3.611 3.607 3.615 . 0 0 "[ . 1]" 1 229 1 19 PHE HA 1 20 LEU HA . . 5.780 4.597 4.567 4.616 . 0 0 "[ . 1]" 1 230 1 19 PHE HA 1 20 LEU QD . . 5.360 4.747 4.670 4.796 . 0 0 "[ . 1]" 1 231 1 19 PHE HA 1 21 GLY H . . 5.670 4.220 4.193 4.286 . 0 0 "[ . 1]" 1 232 1 19 PHE HA 1 22 CYS H . . 4.200 3.741 3.701 3.811 . 0 0 "[ . 1]" 1 233 1 19 PHE HA 1 22 CYS HB2 . . 5.160 3.432 3.385 3.470 . 0 0 "[ . 1]" 1 234 1 19 PHE HA 1 22 CYS HB3 . . 4.810 4.753 4.697 4.827 0.017 3 0 "[ . 1]" 1 235 1 19 PHE HA 1 23 LYS H . . 4.820 4.864 4.834 4.887 0.067 10 0 "[ . 1]" 1 236 1 19 PHE QB 1 20 LEU H . . 4.380 2.646 2.600 2.693 . 0 0 "[ . 1]" 1 237 1 19 PHE QB 1 20 LEU HA . . 5.100 4.561 4.530 4.592 . 0 0 "[ . 1]" 1 238 1 19 PHE QB 1 20 LEU QB . . 5.050 4.253 4.186 4.293 . 0 0 "[ . 1]" 1 239 1 19 PHE QB 1 20 LEU QD . . 4.740 3.601 3.496 3.644 . 0 0 "[ . 1]" 1 240 1 19 PHE QB 1 20 LEU HG . . 6.000 6.037 6.021 6.053 0.053 4 0 "[ . 1]" 1 241 1 19 PHE QB 1 21 GLY H . . 5.870 4.323 4.296 4.349 . 0 0 "[ . 1]" 1 242 1 19 PHE QD 1 20 LEU H . . 5.270 2.423 2.369 2.505 . 0 0 "[ . 1]" 1 243 1 19 PHE QD 1 20 LEU HA . . 4.390 3.826 3.799 3.868 . 0 0 "[ . 1]" 1 244 1 19 PHE QD 1 20 LEU QB . . 4.890 2.858 2.792 3.010 . 0 0 "[ . 1]" 1 245 1 19 PHE QD 1 20 LEU QD . . 3.350 2.852 2.749 2.909 . 0 0 "[ . 1]" 1 246 1 19 PHE QD 1 22 CYS HB2 . . 4.950 4.332 4.285 4.353 . 0 0 "[ . 1]" 1 247 1 19 PHE QD 1 22 CYS HB3 . . 5.690 5.703 5.685 5.719 0.029 8 0 "[ . 1]" 1 248 1 19 PHE QD 1 23 LYS QD . . 5.090 4.414 3.814 4.684 . 0 0 "[ . 1]" 1 249 1 19 PHE QD 1 23 LYS QE . . 5.560 4.287 3.569 5.552 . 0 0 "[ . 1]" 1 250 1 19 PHE QD 1 23 LYS HG3 . . 5.840 4.316 4.064 4.511 . 0 0 "[ . 1]" 1 251 1 19 PHE QE 1 20 LEU HA . . 5.120 3.889 3.857 3.939 . 0 0 "[ . 1]" 1 252 1 19 PHE QE 1 20 LEU QB . . 5.570 2.709 2.646 2.836 . 0 0 "[ . 1]" 1 253 1 19 PHE QE 1 20 LEU QD . . 3.840 3.540 3.493 3.575 . 0 0 "[ . 1]" 1 254 1 19 PHE QE 1 22 CYS HB2 . . 5.440 5.500 5.486 5.530 0.090 5 0 "[ . 1]" 1 255 1 19 PHE QE 1 23 LYS QD . . 5.260 3.379 2.470 3.749 . 0 0 "[ . 1]" 1 256 1 19 PHE QE 1 23 LYS QE . . 5.860 2.737 1.989 4.203 . 0 0 "[ . 1]" 1 257 1 19 PHE QE 1 23 LYS HG2 . . 5.680 4.680 4.249 5.014 . 0 0 "[ . 1]" 1 258 1 20 LEU H 1 21 GLY H . . 3.750 2.333 2.303 2.365 . 0 0 "[ . 1]" 1 259 1 20 LEU HA 1 21 GLY H . . 3.720 3.389 3.378 3.400 . 0 0 "[ . 1]" 1 260 1 20 LEU QB 1 21 GLY H . . 4.680 3.572 3.555 3.596 . 0 0 "[ . 1]" 1 261 1 20 LEU QD 1 21 GLY H . . 4.250 1.864 1.849 1.872 . 0 0 "[ . 1]" 1 262 1 20 LEU QD 1 21 GLY QA . . 3.170 2.994 2.979 3.007 . 0 0 "[ . 1]" 1 263 1 20 LEU QD 1 23 LYS QE . . 6.000 5.044 4.538 5.346 . 0 0 "[ . 1]" 1 264 1 20 LEU HG 1 21 GLY H . . 4.030 3.077 3.033 3.155 . 0 0 "[ . 1]" 1 265 1 21 GLY H 1 22 CYS H . . 3.770 2.561 2.537 2.574 . 0 0 "[ . 1]" 1 266 1 21 GLY H 1 24 VAL HB . . 5.960 4.857 4.784 5.023 . 0 0 "[ . 1]" 1 267 1 21 GLY H 1 24 VAL MG2 . . 5.740 4.346 4.296 4.419 . 0 0 "[ . 1]" 1 268 1 21 GLY QA 1 22 CYS H . . 3.550 2.862 2.854 2.876 . 0 0 "[ . 1]" 1 269 1 21 GLY QA 1 22 CYS HA . . 5.340 4.115 4.109 4.126 . 0 0 "[ . 1]" 1 270 1 21 GLY QA 1 23 LYS H . . 5.240 4.230 4.211 4.245 . 0 0 "[ . 1]" 1 271 1 21 GLY QA 1 24 VAL H . . 4.490 3.159 3.137 3.199 . 0 0 "[ . 1]" 1 272 1 21 GLY QA 1 24 VAL HB . . 4.380 2.244 2.175 2.398 . 0 0 "[ . 1]" 1 273 1 21 GLY QA 1 24 VAL MG2 . . 4.540 2.908 2.850 2.959 . 0 0 "[ . 1]" 1 274 1 21 GLY QA 1 25 VAL H . . 5.390 3.661 3.588 3.728 . 0 0 "[ . 1]" 1 275 1 22 CYS H 1 24 VAL HA . . 6.000 6.154 6.144 6.175 0.175 1 0 "[ . 1]" 1 276 1 22 CYS H 1 24 VAL HB . . 4.750 4.606 4.541 4.691 . 0 0 "[ . 1]" 1 277 1 22 CYS HA 1 23 LYS H . . 3.760 3.485 3.470 3.502 . 0 0 "[ . 1]" 1 278 1 22 CYS HA 1 23 LYS HB2 . . 6.000 5.552 5.514 5.580 . 0 0 "[ . 1]" 1 279 1 22 CYS HA 1 25 VAL H . . 4.240 2.975 2.908 3.043 . 0 0 "[ . 1]" 1 280 1 22 CYS HA 1 25 VAL HB . . 3.510 1.867 1.785 1.959 . 0 0 "[ . 1]" 1 281 1 22 CYS HA 1 25 VAL MG1 . . 3.960 3.242 3.113 3.344 . 0 0 "[ . 1]" 1 282 1 22 CYS HA 1 25 VAL MG2 . . 3.740 2.892 2.815 2.958 . 0 0 "[ . 1]" 1 283 1 22 CYS HA 1 26 ALA H . . 4.590 4.230 4.093 4.411 . 0 0 "[ . 1]" 1 284 1 22 CYS HB2 1 23 LYS H . . 4.250 2.217 2.179 2.255 . 0 0 "[ . 1]" 1 285 1 22 CYS HB2 1 23 LYS HA . . 4.130 4.212 4.192 4.237 0.107 5 0 "[ . 1]" 1 286 1 22 CYS HB2 1 23 LYS HG2 . . 4.890 4.560 4.391 4.686 . 0 0 "[ . 1]" 1 287 1 22 CYS HB2 1 23 LYS HG3 . . 5.350 3.259 3.091 3.396 . 0 0 "[ . 1]" 1 288 1 22 CYS HB2 1 24 VAL H . . 5.140 4.544 4.524 4.571 . 0 0 "[ . 1]" 1 289 1 22 CYS HB2 1 25 VAL MG2 . . 5.900 5.410 5.340 5.475 . 0 0 "[ . 1]" 1 290 1 22 CYS HB3 1 23 LYS H . . 4.040 3.276 3.223 3.343 . 0 0 "[ . 1]" 1 291 1 22 CYS HB3 1 23 LYS HA . . 4.840 4.337 4.278 4.425 . 0 0 "[ . 1]" 1 292 1 22 CYS HB3 1 24 VAL H . . 5.060 5.179 5.168 5.189 0.129 10 0 "[ . 1]" 1 293 1 22 CYS HB3 1 26 ALA MB . . 5.860 5.099 4.879 5.381 . 0 0 "[ . 1]" 1 294 1 23 LYS H 1 24 VAL H . . 4.000 2.593 2.579 2.611 . 0 0 "[ . 1]" 1 295 1 23 LYS H 1 24 VAL HA . . 5.210 5.220 5.215 5.233 0.023 8 0 "[ . 1]" 1 296 1 23 LYS H 1 24 VAL HB . . 4.990 4.861 4.815 4.913 . 0 0 "[ . 1]" 1 297 1 23 LYS H 1 24 VAL MG1 . . 6.000 5.880 5.858 5.905 . 0 0 "[ . 1]" 1 298 1 23 LYS H 1 26 ALA H . . 5.660 4.636 4.553 4.750 . 0 0 "[ . 1]" 1 299 1 23 LYS HA 1 24 VAL H . . 3.640 3.437 3.426 3.448 . 0 0 "[ . 1]" 1 300 1 23 LYS HA 1 24 VAL HA . . 5.180 4.625 4.606 4.637 . 0 0 "[ . 1]" 1 301 1 23 LYS HA 1 24 VAL HB . . 6.000 5.825 5.793 5.857 . 0 0 "[ . 1]" 1 302 1 23 LYS HA 1 24 VAL MG1 . . 6.000 6.078 6.070 6.086 0.086 8 0 "[ . 1]" 1 303 1 23 LYS HA 1 25 VAL H . . 4.430 4.144 4.043 4.265 . 0 0 "[ . 1]" 1 304 1 23 LYS HB2 1 24 VAL H . . 3.070 2.386 2.293 2.443 . 0 0 "[ . 1]" 1 305 1 23 LYS HB2 1 24 VAL HA . . 4.800 4.192 4.039 4.275 . 0 0 "[ . 1]" 1 306 1 23 LYS HB2 1 25 VAL H . . 4.320 4.482 4.451 4.505 0.185 6 0 "[ . 1]" 1 307 1 23 LYS HB2 1 26 ALA H . . 5.310 5.222 5.154 5.270 . 0 0 "[ . 1]" 1 308 1 23 LYS HB3 1 24 VAL H . . 3.420 3.461 3.444 3.490 0.070 1 0 "[ . 1]" 1 309 1 23 LYS HB3 1 24 VAL HA . . 6.000 4.235 4.163 4.291 . 0 0 "[ . 1]" 1 310 1 23 LYS HB3 1 26 ALA H . . 5.080 5.127 5.099 5.175 0.095 1 0 "[ . 1]" 1 311 1 23 LYS QD 1 24 VAL H . . 5.080 4.512 4.334 4.599 . 0 0 "[ . 1]" 1 312 1 23 LYS HG3 1 24 VAL H . . 5.710 4.133 3.940 4.234 . 0 0 "[ . 1]" 1 313 1 24 VAL H 1 25 VAL H . . 3.490 2.277 2.232 2.305 . 0 0 "[ . 1]" 1 314 1 24 VAL H 1 26 ALA H . . 5.030 3.770 3.672 3.836 . 0 0 "[ . 1]" 1 315 1 24 VAL HA 1 25 VAL H . . 4.090 3.417 3.405 3.430 . 0 0 "[ . 1]" 1 316 1 24 VAL HA 1 26 ALA H . . 5.180 3.761 3.712 3.864 . 0 0 "[ . 1]" 1 317 1 24 VAL HA 1 26 ALA MB . . 5.620 4.119 4.057 4.217 . 0 0 "[ . 1]" 1 318 1 24 VAL HA 1 27 LEU H . . 3.990 2.824 2.806 2.846 . 0 0 "[ . 1]" 1 319 1 24 VAL HA 1 27 LEU HA . . 5.170 5.229 5.212 5.250 0.080 10 0 "[ . 1]" 1 320 1 24 VAL HA 1 27 LEU HB3 . . 4.730 3.740 3.691 3.812 . 0 0 "[ . 1]" 1 321 1 24 VAL HA 1 27 LEU QD . . 4.500 2.220 2.165 2.353 . 0 0 "[ . 1]" 1 322 1 24 VAL HA 1 27 LEU HG . . 4.040 2.077 2.043 2.116 . 0 0 "[ . 1]" 1 323 1 24 VAL HA 1 28 LEU H . . 4.990 4.004 3.948 4.094 . 0 0 "[ . 1]" 1 324 1 24 VAL HB 1 25 VAL H . . 3.540 2.949 2.895 2.999 . 0 0 "[ . 1]" 1 325 1 24 VAL HB 1 25 VAL HA . . 5.740 4.417 4.391 4.447 . 0 0 "[ . 1]" 1 326 1 24 VAL HB 1 27 LEU H . . 4.970 5.099 5.094 5.112 0.142 6 0 "[ . 1]" 1 327 1 24 VAL MG2 1 27 LEU H . . 4.710 4.751 4.740 4.757 0.047 5 0 "[ . 1]" 1 328 1 25 VAL H 1 26 ALA H . . 3.420 2.488 2.441 2.527 . 0 0 "[ . 1]" 1 329 1 25 VAL H 1 26 ALA MB . . 4.410 4.180 4.136 4.225 . 0 0 "[ . 1]" 1 330 1 25 VAL H 1 27 LEU HG . . 5.300 4.563 4.491 4.610 . 0 0 "[ . 1]" 1 331 1 25 VAL H 1 28 LEU QD . . 5.370 4.352 4.281 4.478 . 0 0 "[ . 1]" 1 332 1 25 VAL HA 1 26 ALA H . . 4.090 3.472 3.461 3.485 . 0 0 "[ . 1]" 1 333 1 25 VAL HA 1 26 ALA HA . . 5.930 4.741 4.729 4.756 . 0 0 "[ . 1]" 1 334 1 25 VAL HA 1 26 ALA MB . . 5.370 4.980 4.972 4.990 . 0 0 "[ . 1]" 1 335 1 25 VAL HA 1 27 LEU H . . 4.570 4.002 3.949 4.034 . 0 0 "[ . 1]" 1 336 1 25 VAL HA 1 28 LEU H . . 4.100 3.055 2.998 3.077 . 0 0 "[ . 1]" 1 337 1 25 VAL HA 1 28 LEU HA . . 5.010 5.006 4.929 5.030 0.020 1 0 "[ . 1]" 1 338 1 25 VAL HA 1 28 LEU QB . . 4.380 2.225 2.074 2.300 . 0 0 "[ . 1]" 1 339 1 25 VAL HA 1 28 LEU QD . . 3.830 2.215 2.135 2.338 . 0 0 "[ . 1]" 1 340 1 25 VAL HA 1 28 LEU HG . . 4.240 4.246 4.219 4.264 0.024 6 0 "[ . 1]" 1 341 1 25 VAL HA 1 29 LYS H . . 4.500 2.712 2.634 2.850 . 0 0 "[ . 1]" 1 342 1 25 VAL HA 1 29 LYS QD . . 5.880 4.694 3.961 5.695 . 0 0 "[ . 1]" 1 343 1 25 VAL HA 1 30 ARG H . . 4.720 3.891 3.863 3.925 . 0 0 "[ . 1]" 1 344 1 25 VAL HB 1 26 ALA H . . 3.530 3.043 2.982 3.077 . 0 0 "[ . 1]" 1 345 1 25 VAL HB 1 26 ALA HA . . 5.440 4.865 4.789 4.929 . 0 0 "[ . 1]" 1 346 1 25 VAL MG1 1 26 ALA H . . 3.870 2.775 2.699 2.886 . 0 0 "[ . 1]" 1 347 1 25 VAL MG1 1 28 LEU H . . 4.510 4.450 4.326 4.515 0.005 4 0 "[ . 1]" 1 348 1 25 VAL MG1 1 30 ARG H . . 4.520 3.154 3.025 3.217 . 0 0 "[ . 1]" 1 349 1 25 VAL MG2 1 26 ALA H . . 4.110 4.164 4.138 4.176 0.066 5 0 "[ . 1]" 1 350 1 25 VAL MG2 1 26 ALA HA . . 5.150 5.196 5.185 5.227 0.077 7 0 "[ . 1]" 1 351 1 25 VAL MG2 1 28 LEU H . . 5.510 4.637 4.585 4.669 . 0 0 "[ . 1]" 1 352 1 25 VAL MG2 1 30 ARG H . . 4.370 4.476 4.462 4.492 0.122 6 0 "[ . 1]" 1 353 1 26 ALA H 1 27 LEU H . . 3.420 2.671 2.638 2.686 . 0 0 "[ . 1]" 1 354 1 26 ALA H 1 27 LEU QD . . 5.880 4.636 4.588 4.688 . 0 0 "[ . 1]" 1 355 1 26 ALA H 1 27 LEU HG . . 4.640 4.371 4.325 4.404 . 0 0 "[ . 1]" 1 356 1 26 ALA H 1 28 LEU H . . 5.320 3.922 3.901 3.945 . 0 0 "[ . 1]" 1 357 1 26 ALA HA 1 27 LEU H . . 3.920 3.530 3.516 3.540 . 0 0 "[ . 1]" 1 358 1 26 ALA HA 1 27 LEU HB3 . . 5.600 5.646 5.636 5.653 0.053 8 0 "[ . 1]" 1 359 1 26 ALA HA 1 27 LEU HG . . 6.000 5.683 5.650 5.702 . 0 0 "[ . 1]" 1 360 1 26 ALA HA 1 28 LEU H . . 5.240 4.347 4.248 4.401 . 0 0 "[ . 1]" 1 361 1 26 ALA HA 1 28 LEU QB . . 6.000 5.529 5.396 5.609 . 0 0 "[ . 1]" 1 362 1 26 ALA HA 1 28 LEU QD . . 5.810 5.660 5.646 5.673 . 0 0 "[ . 1]" 1 363 1 26 ALA HA 1 30 ARG H . . 4.920 3.142 3.071 3.231 . 0 0 "[ . 1]" 1 364 1 26 ALA MB 1 27 LEU H . . 3.400 2.819 2.774 2.873 . 0 0 "[ . 1]" 1 365 1 26 ALA MB 1 27 LEU HA . . 4.220 3.963 3.928 4.000 . 0 0 "[ . 1]" 1 366 1 26 ALA MB 1 30 ARG H . . 4.810 4.576 4.514 4.637 . 0 0 "[ . 1]" 1 367 1 27 LEU H 1 28 LEU H . . 3.350 2.241 2.222 2.252 . 0 0 "[ . 1]" 1 368 1 27 LEU H 1 28 LEU HA . . 5.280 4.920 4.902 4.936 . 0 0 "[ . 1]" 1 369 1 27 LEU H 1 28 LEU QB . . 4.960 3.859 3.841 3.877 . 0 0 "[ . 1]" 1 370 1 27 LEU HA 1 28 LEU H . . 4.210 3.428 3.419 3.437 . 0 0 "[ . 1]" 1 371 1 27 LEU HA 1 28 LEU QB . . 6.000 5.052 5.041 5.066 . 0 0 "[ . 1]" 1 372 1 27 LEU HA 1 30 ARG H . . 4.680 4.707 4.691 4.735 0.055 1 0 "[ . 1]" 1 373 1 27 LEU HA 1 30 ARG QD . . 5.360 4.148 3.633 4.877 . 0 0 "[ . 1]" 1 374 1 27 LEU HA 1 30 ARG HE . . 5.890 4.620 3.308 5.940 0.050 10 0 "[ . 1]" 1 375 1 27 LEU HA 1 30 ARG QG . . 5.110 2.703 2.470 3.047 . 0 0 "[ . 1]" 1 376 1 27 LEU HB2 1 28 LEU H . . 4.070 4.064 4.034 4.093 0.023 6 0 "[ . 1]" 1 377 1 27 LEU HG 1 28 LEU H . . 4.100 2.636 2.579 2.751 . 0 0 "[ . 1]" 1 378 1 27 LEU HG 1 28 LEU HA . . 4.750 4.416 4.380 4.528 . 0 0 "[ . 1]" 1 379 1 28 LEU H 1 29 LYS H . . 4.000 2.818 2.788 2.871 . 0 0 "[ . 1]" 1 380 1 28 LEU H 1 29 LYS QG . . 5.360 4.993 4.081 5.165 . 0 0 "[ . 1]" 1 381 1 28 LEU HA 1 29 LYS H . . 6.000 3.583 3.560 3.590 . 0 0 "[ . 1]" 1 382 1 28 LEU HA 1 29 LYS QG . . 5.280 4.992 4.841 5.096 . 0 0 "[ . 1]" 1 383 1 28 LEU QD 1 29 LYS H . . 4.680 2.179 2.146 2.231 . 0 0 "[ . 1]" 1 384 1 28 LEU QD 1 29 LYS HA . . 4.390 3.668 3.611 3.735 . 0 0 "[ . 1]" 1 385 1 28 LEU QD 1 30 ARG H . . 5.730 3.963 3.935 4.002 . 0 0 "[ . 1]" 1 386 1 28 LEU QD 1 30 ARG HA . . 5.840 5.700 5.666 5.726 . 0 0 "[ . 1]" 1 387 1 28 LEU HG 1 30 ARG H . . 5.370 4.604 4.491 4.683 . 0 0 "[ . 1]" 1 388 1 29 LYS H 1 30 ARG H . . 3.680 2.152 2.119 2.183 . 0 0 "[ . 1]" 1 389 1 29 LYS HA 1 30 ARG H . . 3.350 3.408 3.390 3.423 0.073 10 0 "[ . 1]" 1 390 1 29 LYS HA 1 30 ARG QG . . 5.450 3.940 3.764 4.104 . 0 0 "[ . 1]" 1 stop_ save_
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