NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584392 |
2mix   |
19697 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mix
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 198
_Distance_constraint_stats_list.Viol_count 326
_Distance_constraint_stats_list.Viol_total 473.936
_Distance_constraint_stats_list.Viol_max 0.992
_Distance_constraint_stats_list.Viol_rms 0.0795
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0239
_Distance_constraint_stats_list.Viol_average_violations_only 0.1454
_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 THR 0.293 0.189 1 0 "[ . 1]"
1 2 ARG 2.352 0.253 6 0 "[ . 1]"
1 3 ILE 11.713 0.297 8 0 "[ . 1]"
1 4 CYS 6.211 0.986 10 2 "[ - +]"
1 5 CYS 7.636 0.986 10 2 "[ - +]"
1 6 GLY 1.467 0.313 6 0 "[ . 1]"
1 7 CYS 1.519 0.313 6 0 "[ . 1]"
1 8 TYR 5.742 0.297 8 0 "[ . 1]"
1 9 TRP 3.441 0.144 7 0 "[ . 1]"
1 10 ASN 1.515 0.285 2 0 "[ . 1]"
1 11 GLY 1.280 0.122 10 0 "[ . 1]"
1 12 SER 1.628 0.315 4 0 "[ . 1]"
1 13 LYS 3.328 0.992 9 2 "[ . -+1]"
1 14 ASP 1.689 0.606 8 3 "[ -.* + 1]"
1 15 VAL 3.513 0.992 9 2 "[ . -+1]"
1 16 CYS 5.797 0.474 10 0 "[ . 1]"
1 17 SER 1.100 0.183 9 0 "[ . 1]"
1 18 GLN 4.919 0.731 6 2 "[ .+ -1]"
1 19 SER 1.592 0.137 7 0 "[ . 1]"
1 20 CYS 3.129 0.704 6 3 "[* .+- 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 THR HA 1 1 THR HB 2.636 . 3.505 2.748 2.378 3.026 . 0 0 "[ . 1]" 1
2 1 1 THR HA 1 1 THR HG1 2.568 . 3.393 3.074 2.504 3.582 0.189 1 0 "[ . 1]" 1
3 1 2 ARG H 1 2 ARG HB3 3.171 . 4.428 2.469 2.178 2.836 . 0 0 "[ . 1]" 1
4 1 2 ARG H 1 2 ARG QD 2.962 . 4.059 4.213 4.125 4.312 0.253 6 0 "[ . 1]" 1
5 1 2 ARG H 1 2 ARG QG 3.252 . 4.574 3.944 3.837 4.143 . 0 0 "[ . 1]" 1
6 1 2 ARG HA 1 2 ARG HB3 2.623 . 3.483 3.000 2.975 3.026 . 0 0 "[ . 1]" 1
7 1 2 ARG HA 1 2 ARG QD 3.159 . 4.406 3.284 1.828 4.163 0.084 2 0 "[ . 1]" 1
8 1 2 ARG HA 1 2 ARG QG 2.509 . 3.296 2.574 2.195 3.109 . 0 0 "[ . 1]" 1
9 1 2 ARG HA 1 3 ILE H 2.239 . 2.866 2.914 2.872 2.941 0.075 3 0 "[ . 1]" 1
10 1 2 ARG HB3 1 2 ARG QD 2.515 . 3.306 2.776 2.096 3.394 0.088 2 0 "[ . 1]" 1
11 1 2 ARG HB3 1 2 ARG QG 2.187 . 2.464 2.233 2.147 2.367 . 0 0 "[ . 1]" 1
12 1 2 ARG QD 1 2 ARG QG 2.194 . 2.796 2.011 1.987 2.061 . 0 0 "[ . 1]" 1
13 1 2 ARG QD 1 19 SER HA 2.994 . 4.114 3.074 2.504 3.761 . 0 0 "[ . 1]" 1
14 1 2 ARG QG 1 4 CYS H 3.166 . 4.419 4.143 3.879 4.329 . 0 0 "[ . 1]" 1
15 1 2 ARG QG 1 19 SER HA 2.352 . 3.043 2.620 2.396 2.772 . 0 0 "[ . 1]" 1
16 1 3 ILE H 1 3 ILE HA 2.782 . 3.750 2.721 2.621 2.819 . 0 0 "[ . 1]" 1
17 1 3 ILE H 1 3 ILE HB 2.489 . 3.264 3.099 2.718 3.416 0.152 3 0 "[ . 1]" 1
18 1 3 ILE H 1 3 ILE MD 2.625 . 3.487 3.394 3.315 3.478 . 0 0 "[ . 1]" 1
19 1 3 ILE H 1 3 ILE HG12 2.647 . 3.523 2.412 1.760 3.161 0.011 5 0 "[ . 1]" 1
20 1 3 ILE H 1 3 ILE HG13 2.874 . 3.906 1.847 1.732 2.031 0.110 8 0 "[ . 1]" 1
21 1 3 ILE H 1 3 ILE MG 3.262 . 4.592 3.455 3.095 3.763 . 0 0 "[ . 1]" 1
22 1 3 ILE H 1 4 CYS H 2.948 . 4.034 4.124 4.073 4.154 0.120 7 0 "[ . 1]" 1
23 1 3 ILE HA 1 3 ILE HB 2.319 . 2.992 2.896 2.739 3.008 0.016 1 0 "[ . 1]" 1
24 1 3 ILE HA 1 3 ILE HG12 2.845 . 3.857 2.962 2.586 3.373 . 0 0 "[ . 1]" 1
25 1 3 ILE HA 1 3 ILE HG13 2.792 . 3.766 3.317 2.957 3.650 . 0 0 "[ . 1]" 1
26 1 3 ILE HA 1 3 ILE MG 2.658 . 3.541 2.231 2.134 2.348 . 0 0 "[ . 1]" 1
27 1 3 ILE HA 1 4 CYS H 2.479 . 3.247 2.102 2.063 2.159 . 0 0 "[ . 1]" 1
28 1 3 ILE HA 1 8 TYR QD 3.130 . 4.355 4.464 4.418 4.536 0.181 10 0 "[ . 1]" 1
29 1 3 ILE HA 1 8 TYR QE 3.135 . 4.364 4.548 4.406 4.661 0.297 8 0 "[ . 1]" 1
30 1 3 ILE HB 1 3 ILE MD 2.218 . 2.833 2.406 2.384 2.442 . 0 0 "[ . 1]" 1
31 1 3 ILE HB 1 3 ILE HG12 2.817 . 3.809 3.015 3.007 3.022 . 0 0 "[ . 1]" 1
32 1 3 ILE HB 1 3 ILE HG13 2.384 . 3.094 2.473 2.457 2.507 . 0 0 "[ . 1]" 1
33 1 3 ILE HB 1 3 ILE MG 2.435 . 3.176 2.121 2.114 2.128 . 0 0 "[ . 1]" 1
34 1 3 ILE HB 1 8 TYR QD 2.745 . 3.687 2.485 2.143 2.883 . 0 0 "[ . 1]" 1
35 1 3 ILE HB 1 8 TYR QE 3.157 . 4.403 3.828 3.363 4.344 . 0 0 "[ . 1]" 1
36 1 3 ILE MD 1 3 ILE HG12 2.303 . 2.966 2.120 2.116 2.123 . 0 0 "[ . 1]" 1
37 1 3 ILE MD 1 3 ILE MG 1.913 . 2.371 1.961 1.881 2.023 . 0 0 "[ . 1]" 1
38 1 3 ILE MD 1 8 TYR QD 2.680 . 3.578 2.881 2.526 3.105 . 0 0 "[ . 1]" 1
39 1 3 ILE MD 1 8 TYR QE 3.185 . 4.453 4.017 3.716 4.238 . 0 0 "[ . 1]" 1
40 1 3 ILE MD 1 10 ASN H 3.341 . 4.736 4.859 4.799 4.906 0.170 2 0 "[ . 1]" 1
41 1 3 ILE HG12 1 3 ILE MG 2.211 . 2.822 2.331 2.285 2.359 . 0 0 "[ . 1]" 1
42 1 3 ILE HG12 1 4 CYS H 3.506 . 5.043 4.921 4.621 5.157 0.114 3 0 "[ . 1]" 1
43 1 3 ILE HG12 1 8 TYR QD 3.677 . 5.367 4.436 4.007 4.829 . 0 0 "[ . 1]" 1
44 1 3 ILE HG13 1 3 ILE MG 2.313 . 2.981 3.168 3.162 3.177 0.196 10 0 "[ . 1]" 1
45 1 3 ILE HG13 1 4 CYS H 3.376 . 4.801 4.958 4.883 5.020 0.219 8 0 "[ . 1]" 1
46 1 3 ILE HG13 1 8 TYR QD 3.346 . 4.746 3.200 2.430 3.904 . 0 0 "[ . 1]" 1
47 1 3 ILE HG13 1 8 TYR QE 3.378 . 4.804 3.555 2.935 4.192 . 0 0 "[ . 1]" 1
48 1 3 ILE HG13 1 9 TRP H 4.053 . 6.106 6.093 5.687 6.250 0.144 7 0 "[ . 1]" 1
49 1 3 ILE MG 1 4 CYS H 3.614 . 5.246 3.466 3.226 3.781 . 0 0 "[ . 1]" 1
50 1 3 ILE MG 1 8 TYR QD 3.006 . 4.135 3.741 3.167 4.297 0.162 5 0 "[ . 1]" 1
51 1 4 CYS H 1 4 CYS QB 2.867 . 3.894 2.878 2.785 3.080 . 0 0 "[ . 1]" 1
52 1 4 CYS HA 1 4 CYS QB 2.986 . 3.817 2.501 2.414 2.524 . 0 0 "[ . 1]" 1
53 1 4 CYS QB 1 5 CYS H 2.596 . 3.438 1.885 1.598 2.097 0.315 10 0 "[ . 1]" 1
54 1 4 CYS QB 1 5 CYS HB2 2.931 . 4.005 4.254 3.959 4.991 0.986 10 2 "[ - +]" 1
55 1 5 CYS H 1 5 CYS HA 2.722 . 3.648 2.915 2.898 2.926 . 0 0 "[ . 1]" 1
56 1 5 CYS H 1 5 CYS HB2 3.024 . 4.167 2.646 2.358 3.587 . 0 0 "[ . 1]" 1
57 1 5 CYS H 1 18 GLN HA 3.390 . 4.826 4.766 4.471 5.022 0.196 2 0 "[ . 1]" 1
58 1 5 CYS H 1 19 SER H 2.940 . 4.020 4.045 3.868 4.090 0.070 2 0 "[ . 1]" 1
59 1 5 CYS H 1 19 SER HB2 3.568 . 5.159 4.226 3.458 5.114 . 0 0 "[ . 1]" 1
60 1 5 CYS H 1 20 CYS H 2.504 . 3.288 2.863 2.641 3.054 . 0 0 "[ . 1]" 1
61 1 5 CYS H 1 20 CYS HA 3.443 . 4.925 5.030 4.763 5.211 0.286 7 0 "[ . 1]" 1
62 1 5 CYS HA 1 5 CYS HB2 2.238 . 2.864 2.790 2.434 3.005 0.141 3 0 "[ . 1]" 1
63 1 5 CYS HA 1 5 CYS HB3 2.031 . 2.547 2.618 2.361 3.003 0.456 2 0 "[ . 1]" 1
64 1 5 CYS HA 1 20 CYS H 2.923 . 3.991 3.324 2.933 3.624 . 0 0 "[ . 1]" 1
65 1 6 GLY H 1 6 GLY HA2 2.696 . 3.604 2.516 2.439 2.603 . 0 0 "[ . 1]" 1
66 1 6 GLY H 1 6 GLY HA3 2.629 . 3.493 2.948 2.928 2.954 . 0 0 "[ . 1]" 1
67 1 6 GLY H 1 16 CYS HA 3.280 . 4.625 4.551 4.332 4.714 0.089 8 0 "[ . 1]" 1
68 1 6 GLY H 1 17 SER H 2.501 . 3.283 3.058 2.768 3.324 0.041 6 0 "[ . 1]" 1
69 1 6 GLY H 1 18 GLN HA 3.126 . 4.348 3.346 3.023 3.837 . 0 0 "[ . 1]" 1
70 1 6 GLY HA2 1 7 CYS H 2.239 . 2.865 2.989 2.872 3.178 0.313 6 0 "[ . 1]" 1
71 1 6 GLY HA3 1 7 CYS H 2.372 . 3.076 2.258 2.144 2.364 . 0 0 "[ . 1]" 1
72 1 7 CYS H 1 7 CYS HA 2.901 . 3.953 2.932 2.881 2.945 . 0 0 "[ . 1]" 1
73 1 7 CYS H 1 7 CYS HB2 2.551 . 3.365 2.776 2.594 3.174 . 0 0 "[ . 1]" 1
74 1 7 CYS H 1 7 CYS HB3 3.034 . 4.185 3.550 2.992 3.786 . 0 0 "[ . 1]" 1
75 1 7 CYS HA 1 7 CYS HB2 2.499 . 3.280 2.897 2.604 3.025 . 0 0 "[ . 1]" 1
76 1 7 CYS HA 1 7 CYS HB3 2.471 . 3.234 2.606 2.396 2.990 . 0 0 "[ . 1]" 1
77 1 7 CYS HA 1 8 TYR H 2.244 . 2.873 2.141 2.111 2.166 . 0 0 "[ . 1]" 1
78 1 7 CYS HA 1 8 TYR QD 3.954 . 5.909 4.228 3.724 4.525 . 0 0 "[ . 1]" 1
79 1 7 CYS HA 1 16 CYS H 3.625 . 5.268 4.100 3.988 4.220 . 0 0 "[ . 1]" 1
80 1 7 CYS HA 1 16 CYS HA 2.093 . 2.641 1.837 1.735 1.971 . 0 0 "[ . 1]" 1
81 1 7 CYS HA 1 16 CYS HB3 3.042 . 4.199 3.408 2.910 4.202 0.003 2 0 "[ . 1]" 1
82 1 7 CYS HA 1 17 SER H 2.854 . 3.872 3.422 3.136 3.656 . 0 0 "[ . 1]" 1
83 1 7 CYS HB2 1 16 CYS HA 3.390 . 4.826 4.215 3.176 4.724 . 0 0 "[ . 1]" 1
84 1 7 CYS HB3 1 8 TYR H 2.777 . 3.741 3.515 3.335 3.864 0.123 6 0 "[ . 1]" 1
85 1 7 CYS HB3 1 16 CYS HA 3.140 . 4.372 3.875 3.304 4.384 0.012 1 0 "[ . 1]" 1
86 1 8 TYR H 1 8 TYR HB2 2.690 . 3.594 3.714 3.695 3.740 0.146 4 0 "[ . 1]" 1
87 1 8 TYR H 1 8 TYR QD 2.742 . 3.682 2.987 2.833 3.140 . 0 0 "[ . 1]" 1
88 1 8 TYR H 1 8 TYR QE 4.050 . 6.100 4.142 4.074 4.223 . 0 0 "[ . 1]" 1
89 1 8 TYR H 1 15 VAL H 2.609 . 3.460 3.112 2.988 3.268 . 0 0 "[ . 1]" 1
90 1 8 TYR H 1 16 CYS HA 2.937 . 4.015 3.122 2.939 3.467 . 0 0 "[ . 1]" 1
91 1 8 TYR HB2 1 8 TYR QD 2.050 . 2.575 2.603 2.500 2.691 0.116 3 0 "[ . 1]" 1
92 1 8 TYR HB2 1 8 TYR QE 3.226 . 4.527 4.463 4.433 4.483 . 0 0 "[ . 1]" 1
93 1 8 TYR HB2 1 9 TRP H 2.449 . 3.199 2.558 2.442 2.737 . 0 0 "[ . 1]" 1
94 1 8 TYR QD 1 9 TRP H 3.131 . 4.357 3.721 3.515 3.972 . 0 0 "[ . 1]" 1
95 1 8 TYR QD 1 10 ASN HB3 3.380 . 4.808 3.677 3.400 3.993 . 0 0 "[ . 1]" 1
96 1 8 TYR QD 1 15 VAL HB 3.141 . 4.374 3.004 2.680 3.216 . 0 0 "[ . 1]" 1
97 1 8 TYR QD 1 15 VAL QG 3.331 . 4.718 3.604 3.440 3.736 . 0 0 "[ . 1]" 1
98 1 8 TYR QE 1 10 ASN HB3 2.672 . 3.564 3.277 2.879 3.849 0.285 2 0 "[ . 1]" 1
99 1 8 TYR QE 1 15 VAL HB 2.847 . 3.860 2.026 1.943 2.147 . 0 0 "[ . 1]" 1
100 1 8 TYR QE 1 15 VAL QG 2.621 . 3.480 2.696 2.532 2.935 . 0 0 "[ . 1]" 1
101 1 9 TRP H 1 9 TRP HB2 2.358 . 3.053 2.805 2.733 2.908 . 0 0 "[ . 1]" 1
102 1 9 TRP H 1 9 TRP HB3 2.310 . 2.977 2.558 2.527 2.591 . 0 0 "[ . 1]" 1
103 1 9 TRP H 1 9 TRP HD1 3.586 . 5.193 4.863 4.822 4.933 . 0 0 "[ . 1]" 1
104 1 9 TRP HA 1 9 TRP HB2 2.828 . 3.828 2.472 2.465 2.486 . 0 0 "[ . 1]" 1
105 1 9 TRP HA 1 9 TRP HE3 2.872 . 3.903 3.114 2.926 3.307 . 0 0 "[ . 1]" 1
106 1 9 TRP HA 1 10 ASN H 5.529 . 9.350 2.164 2.111 2.241 . 0 0 "[ . 1]" 1
107 1 9 TRP HB2 1 9 TRP HD1 2.787 . 3.758 3.803 3.773 3.825 0.067 6 0 "[ . 1]" 1
108 1 9 TRP HB2 1 9 TRP HE3 2.680 . 3.578 2.586 2.533 2.642 . 0 0 "[ . 1]" 1
109 1 9 TRP HB3 1 9 TRP HD1 2.496 . 3.275 2.653 2.617 2.689 . 0 0 "[ . 1]" 1
110 1 9 TRP HB3 1 9 TRP HE3 3.129 . 4.353 4.122 4.086 4.151 . 0 0 "[ . 1]" 1
111 1 9 TRP HD1 1 11 GLY H 2.959 . 4.053 2.756 2.606 2.916 . 0 0 "[ . 1]" 1
112 1 9 TRP HD1 1 11 GLY HA2 3.060 . 4.230 3.964 3.762 4.249 0.019 9 0 "[ . 1]" 1
113 1 9 TRP HD1 1 11 GLY HA3 3.963 . 5.926 5.106 4.922 5.230 . 0 0 "[ . 1]" 1
114 1 9 TRP HE1 1 11 GLY H 3.220 . 4.516 3.689 3.373 3.920 . 0 0 "[ . 1]" 1
115 1 9 TRP HE1 1 11 GLY HA2 2.631 . 3.497 3.480 3.328 3.588 0.091 9 0 "[ . 1]" 1
116 1 9 TRP HE1 1 11 GLY HA3 3.200 . 4.480 4.571 4.516 4.602 0.122 10 0 "[ . 1]" 1
117 1 9 TRP HE3 1 13 LYS HA 3.278 . 4.621 4.226 3.844 4.426 . 0 0 "[ . 1]" 1
118 1 9 TRP HE3 1 14 ASP H 2.992 . 4.111 3.551 3.453 3.882 . 0 0 "[ . 1]" 1
119 1 9 TRP HH2 1 9 TRP HZ3 2.013 . 2.520 2.431 2.428 2.434 . 0 0 "[ . 1]" 1
120 1 9 TRP HH2 1 13 LYS HA 2.876 . 3.910 3.198 3.102 3.421 . 0 0 "[ . 1]" 1
121 1 9 TRP HZ2 1 12 SER HA 2.705 . 3.620 2.991 2.474 3.650 0.030 4 0 "[ . 1]" 1
122 1 9 TRP HZ2 1 13 LYS HA 2.943 . 4.025 4.063 3.882 4.149 0.124 9 0 "[ . 1]" 1
123 1 9 TRP HZ3 1 13 LYS HA 2.492 . 3.268 3.299 3.098 3.350 0.082 8 0 "[ . 1]" 1
124 1 9 TRP HZ3 1 14 ASP H 2.961 . 4.057 3.173 2.809 3.647 . 0 0 "[ . 1]" 1
125 1 10 ASN H 1 10 ASN HB2 2.850 . 3.865 2.814 2.659 3.039 . 0 0 "[ . 1]" 1
126 1 10 ASN H 1 10 ASN HB3 3.001 . 4.127 2.571 2.481 2.669 . 0 0 "[ . 1]" 1
127 1 10 ASN HA 1 10 ASN HB2 2.912 . 3.972 2.486 2.434 2.522 . 0 0 "[ . 1]" 1
128 1 10 ASN HA 1 10 ASN HB3 2.675 . 3.570 3.027 3.024 3.030 . 0 0 "[ . 1]" 1
129 1 10 ASN HB3 1 15 VAL QG 2.535 . 3.338 2.348 2.103 2.748 . 0 0 "[ . 1]" 1
130 1 11 GLY H 1 11 GLY HA2 2.429 . 3.167 2.293 2.281 2.321 . 0 0 "[ . 1]" 1
131 1 11 GLY HA2 1 12 SER H 3.204 . 4.487 3.541 3.517 3.559 . 0 0 "[ . 1]" 1
132 1 11 GLY HA3 1 12 SER H 2.717 . 3.640 2.402 2.328 2.460 . 0 0 "[ . 1]" 1
133 1 12 SER H 1 12 SER HA 2.613 . 3.466 2.933 2.912 2.949 . 0 0 "[ . 1]" 1
134 1 12 SER H 1 12 SER HB3 2.697 . 3.606 3.075 2.509 3.734 0.128 9 0 "[ . 1]" 1
135 1 12 SER H 1 13 LYS H 2.041 . 2.562 2.149 1.989 2.359 . 0 0 "[ . 1]" 1
136 1 12 SER HA 1 12 SER HB3 2.138 . 2.710 2.647 2.317 3.025 0.315 4 0 "[ . 1]" 1
137 1 13 LYS HA 1 13 LYS QB 2.303 . 2.897 2.312 2.160 2.444 . 0 0 "[ . 1]" 1
138 1 13 LYS HA 1 13 LYS QD 3.125 . 4.346 4.033 3.535 4.384 0.038 2 0 "[ . 1]" 1
139 1 13 LYS HA 1 13 LYS HG3 3.176 . 4.436 3.147 2.430 3.936 . 0 0 "[ . 1]" 1
140 1 13 LYS HA 1 14 ASP H 2.136 . 2.706 2.325 2.199 2.399 . 0 0 "[ . 1]" 1
141 1 13 LYS QB 1 13 LYS QD 2.638 . 3.298 2.268 2.042 2.405 . 0 0 "[ . 1]" 1
142 1 13 LYS QB 1 13 LYS HE2 2.658 . 3.541 2.498 1.908 3.468 . 0 0 "[ . 1]" 1
143 1 13 LYS QB 1 13 LYS HG3 2.561 . 3.098 2.382 2.237 2.486 . 0 0 "[ . 1]" 1
144 1 13 LYS QB 1 14 ASP H 2.837 . 3.363 2.516 2.282 3.164 . 0 0 "[ . 1]" 1
145 1 13 LYS QB 1 16 CYS H 4.319 . 6.650 6.384 6.129 6.551 . 0 0 "[ . 1]" 1
146 1 13 LYS QD 1 13 LYS HE2 3.172 . 4.430 2.309 2.174 2.364 . 0 0 "[ . 1]" 1
147 1 13 LYS QD 1 13 LYS HG3 1.876 . 2.316 2.197 2.147 2.364 0.048 3 0 "[ . 1]" 1
148 1 13 LYS HE2 1 13 LYS HG3 2.902 . 3.955 3.607 2.550 4.231 0.276 9 0 "[ . 1]" 1
149 1 13 LYS HE2 1 15 VAL QG 2.980 . 4.090 3.982 3.095 5.082 0.992 9 2 "[ . -+1]" 1
150 1 14 ASP H 1 14 ASP HB2 2.372 . 3.075 2.948 2.469 3.681 0.606 8 3 "[ -.* + 1]" 1
151 1 14 ASP H 1 14 ASP HB3 2.837 . 3.843 2.769 2.395 3.634 . 0 0 "[ . 1]" 1
152 1 14 ASP HA 1 14 ASP HB3 2.749 . 3.693 2.749 2.405 3.034 . 0 0 "[ . 1]" 1
153 1 14 ASP HA 1 15 VAL H 2.690 . 3.594 2.130 2.099 2.152 . 0 0 "[ . 1]" 1
154 1 14 ASP HB3 1 15 VAL H 3.139 . 4.371 4.099 3.319 4.337 . 0 0 "[ . 1]" 1
155 1 15 VAL H 1 15 VAL HA 2.989 . 4.106 2.933 2.928 2.936 . 0 0 "[ . 1]" 1
156 1 15 VAL H 1 15 VAL HB 2.513 . 3.302 2.661 2.617 2.716 . 0 0 "[ . 1]" 1
157 1 15 VAL H 1 15 VAL QG 3.354 . 3.694 2.613 2.480 2.719 . 0 0 "[ . 1]" 1
158 1 15 VAL H 1 16 CYS H 2.892 . 3.937 4.122 4.072 4.189 0.252 5 0 "[ . 1]" 1
159 1 15 VAL HA 1 15 VAL HB 2.679 . 3.576 3.026 3.023 3.030 . 0 0 "[ . 1]" 1
160 1 15 VAL HA 1 15 VAL QG 2.332 . 3.012 2.141 2.129 2.146 . 0 0 "[ . 1]" 1
161 1 15 VAL HA 1 16 CYS H 2.057 . 2.586 2.112 2.098 2.139 . 0 0 "[ . 1]" 1
162 1 15 VAL HB 1 15 VAL QG 2.166 . 2.737 1.896 1.894 1.898 . 0 0 "[ . 1]" 1
163 1 15 VAL HB 1 16 CYS H 3.476 . 4.986 4.275 4.162 4.342 . 0 0 "[ . 1]" 1
164 1 15 VAL MG1 1 15 VAL MG2 2.036 . 2.554 2.087 2.084 2.091 . 0 0 "[ . 1]" 1
165 1 15 VAL QG 1 16 CYS H 3.450 . 3.874 2.937 2.704 3.116 . 0 0 "[ . 1]" 1
166 1 16 CYS H 1 16 CYS HA 2.749 . 3.694 2.907 2.878 2.929 . 0 0 "[ . 1]" 1
167 1 16 CYS H 1 16 CYS HB3 2.453 . 3.205 3.499 2.942 3.679 0.474 10 0 "[ . 1]" 1
168 1 16 CYS HA 1 16 CYS HB3 2.359 . 3.055 2.459 2.276 2.951 . 0 0 "[ . 1]" 1
169 1 16 CYS HA 1 17 SER H 2.178 . 2.771 2.190 2.091 2.235 . 0 0 "[ . 1]" 1
170 1 16 CYS HB3 1 17 SER H 2.639 . 3.509 3.169 2.771 3.689 0.180 8 0 "[ . 1]" 1
171 1 17 SER H 1 17 SER HA 2.923 . 3.991 2.845 2.780 2.908 . 0 0 "[ . 1]" 1
172 1 17 SER H 1 17 SER HB2 2.856 . 3.875 3.610 2.916 4.058 0.183 9 0 "[ . 1]" 1
173 1 17 SER H 1 17 SER HB3 3.025 . 4.169 3.516 2.921 3.946 . 0 0 "[ . 1]" 1
174 1 17 SER HA 1 17 SER HB2 2.575 . 3.404 2.618 2.445 3.031 . 0 0 "[ . 1]" 1
175 1 17 SER HA 1 17 SER HB3 2.597 . 3.440 2.608 2.376 3.032 . 0 0 "[ . 1]" 1
176 1 17 SER HA 1 18 GLN H 2.162 . 2.746 2.460 2.246 2.671 . 0 0 "[ . 1]" 1
177 1 18 GLN H 1 18 GLN HA 2.849 . 3.864 2.930 2.908 2.944 . 0 0 "[ . 1]" 1
178 1 18 GLN H 1 18 GLN HB2 2.766 . 3.722 2.530 2.397 2.655 . 0 0 "[ . 1]" 1
179 1 18 GLN H 1 18 GLN HG2 3.326 . 4.709 3.993 3.817 4.398 . 0 0 "[ . 1]" 1
180 1 18 GLN H 1 18 GLN HG3 2.832 . 3.834 3.036 2.615 3.877 0.043 9 0 "[ . 1]" 1
181 1 18 GLN HA 1 18 GLN HB2 2.524 . 3.321 3.021 2.998 3.035 . 0 0 "[ . 1]" 1
182 1 18 GLN HA 1 18 GLN HG2 2.769 . 3.727 2.733 2.423 3.700 . 0 0 "[ . 1]" 1
183 1 18 GLN HA 1 18 GLN HG3 2.203 . 2.810 2.890 2.461 3.109 0.299 7 0 "[ . 1]" 1
184 1 18 GLN HA 1 19 SER H 2.916 . 3.979 2.316 2.249 2.404 . 0 0 "[ . 1]" 1
185 1 18 GLN HA 1 20 CYS H 3.301 . 4.663 3.873 3.660 4.108 . 0 0 "[ . 1]" 1
186 1 18 GLN HB2 1 18 GLN HG2 2.541 . 3.348 2.896 2.476 2.998 . 0 0 "[ . 1]" 1
187 1 18 GLN HB2 1 18 GLN HG3 1.839 . 2.262 2.546 2.403 2.993 0.731 6 2 "[ .+ -1]" 1
188 1 19 SER H 1 19 SER HA 2.574 . 3.402 2.872 2.851 2.890 . 0 0 "[ . 1]" 1
189 1 19 SER H 1 19 SER HB2 2.798 . 3.777 2.453 2.323 2.553 . 0 0 "[ . 1]" 1
190 1 19 SER H 1 19 SER HB3 2.735 . 3.670 3.203 2.656 3.548 . 0 0 "[ . 1]" 1
191 1 19 SER HA 1 19 SER HB2 2.255 . 2.890 2.828 2.539 3.003 0.113 6 0 "[ . 1]" 1
192 1 19 SER HA 1 19 SER HB3 2.231 . 2.853 2.628 2.351 2.990 0.137 7 0 "[ . 1]" 1
193 1 19 SER HA 1 20 CYS H 3.490 . 5.012 3.568 3.531 3.600 . 0 0 "[ . 1]" 1
194 1 20 CYS H 1 20 CYS HA 2.786 . 3.756 2.904 2.876 2.937 . 0 0 "[ . 1]" 1
195 1 20 CYS H 1 20 CYS HB2 2.383 . 3.093 2.844 2.357 3.797 0.704 6 3 "[* .+- 1]" 1
196 1 20 CYS H 1 20 CYS HB3 2.911 . 3.970 3.440 2.933 3.657 . 0 0 "[ . 1]" 1
197 1 20 CYS HA 1 20 CYS HB2 2.486 . 3.258 2.854 2.430 3.029 . 0 0 "[ . 1]" 1
198 1 20 CYS HA 1 20 CYS HB3 2.391 . 3.105 2.456 2.371 2.576 . 0 0 "[ . 1]" 1
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