NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639421 |
6nw8   |
30568 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6nw8
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 437
_Distance_constraint_stats_list.Viol_count 158
_Distance_constraint_stats_list.Viol_total 419.581
_Distance_constraint_stats_list.Viol_max 1.331
_Distance_constraint_stats_list.Viol_rms 0.0728
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0096
_Distance_constraint_stats_list.Viol_average_violations_only 0.2656
_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 LEU 3.175 0.869 3 1 "[ + . 1]"
1 2 CYS 4.251 1.275 8 3 "[ .-*+ 1]"
1 3 LEU 3.909 1.275 8 2 "[ - . + 1]"
1 4 SER 0.000 0.000 . 0 "[ . 1]"
1 5 CYS 10.222 1.331 7 5 "[** . +-*1]"
1 6 ARG 5.313 0.812 2 5 "[*+ . *-*1]"
1 7 GLY 5.934 1.245 2 4 "[ + .*- *1]"
1 8 GLY 2.461 0.894 5 1 "[ + 1]"
1 9 ASP 2.592 0.374 1 0 "[ . 1]"
1 10 TYR 1.698 0.356 1 0 "[ . 1]"
1 11 ASP 3.340 0.566 7 3 "[ -. + *1]"
1 12 CYS 4.613 0.625 5 1 "[ + 1]"
1 13 ARG 8.091 1.245 2 5 "[ + *-* *1]"
1 14 VAL 3.834 1.067 2 3 "[ + .- * 1]"
1 15 LYS 7.084 1.067 2 3 "[ + .- * 1]"
1 16 GLY 0.405 0.302 6 0 "[ . 1]"
1 17 THR 0.002 0.002 1 0 "[ . 1]"
1 18 CYS 1.055 0.294 2 0 "[ . 1]"
1 19 GLU 0.427 0.400 1 0 "[ . 1]"
1 20 ASN 0.000 0.000 . 0 "[ . 1]"
1 21 GLY 2.537 1.331 7 1 "[ . + 1]"
1 22 LYS 3.880 0.807 7 3 "[ . +-*1]"
1 23 CYS 4.773 0.807 7 3 "[ .*+ *1]"
1 24 VAL 0.425 0.400 1 0 "[ . 1]"
1 25 CYS 1.319 0.294 2 0 "[ . 1]"
1 26 GLY 0.195 0.195 3 0 "[ . 1]"
1 27 SER 0.000 0.000 . 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 LEU HA 1 1 LEU QB 2.603 . 3.450 2.360 2.161 2.414 . 0 0 "[ . 1]" 1
2 1 1 LEU HA 1 1 LEU QD 2.420 . 3.152 2.021 1.923 2.341 . 0 0 "[ . 1]" 1
3 1 1 LEU HA 1 1 LEU HG 3.570 . 5.163 3.181 2.956 4.295 . 0 0 "[ . 1]" 1
4 1 1 LEU HA 1 2 CYS H 2.205 . 2.813 2.201 2.140 2.460 . 0 0 "[ . 1]" 1
5 1 1 LEU HA 1 14 VAL QG 3.499 . 5.030 2.502 1.766 3.010 0.202 6 0 "[ . 1]" 1
6 1 1 LEU HA 1 14 VAL HA 2.983 . 4.095 3.047 2.573 3.804 . 0 0 "[ . 1]" 1
7 1 1 LEU HA 1 15 LYS HB3 3.608 . 5.235 5.303 4.727 5.594 0.359 5 0 "[ . 1]" 1
8 1 1 LEU QB 1 1 LEU QD 2.551 . 3.364 1.945 1.923 2.054 . 0 0 "[ . 1]" 1
9 1 1 LEU QB 1 2 CYS H 3.159 . 4.406 3.282 2.471 3.880 . 0 0 "[ . 1]" 1
10 1 1 LEU QB 1 2 CYS HA 3.718 . 5.446 4.454 4.004 4.814 . 0 0 "[ . 1]" 1
11 1 1 LEU QB 1 14 VAL HA 3.351 . 4.755 3.897 1.970 4.484 . 0 0 "[ . 1]" 1
12 1 1 LEU QD 1 2 CYS H 2.908 . 3.965 2.823 2.325 3.317 . 0 0 "[ . 1]" 1
13 1 1 LEU QD 1 2 CYS HB2 4.146 . 6.294 4.700 3.553 5.468 . 0 0 "[ . 1]" 1
14 1 1 LEU QD 1 3 LEU H 3.688 . 5.389 3.818 3.082 4.214 . 0 0 "[ . 1]" 1
15 1 1 LEU QD 1 14 VAL H 4.162 . 6.327 4.313 3.836 4.570 . 0 0 "[ . 1]" 1
16 1 1 LEU QD 1 14 VAL HA 2.464 . 3.223 2.184 1.988 2.764 . 0 0 "[ . 1]" 1
17 1 1 LEU QD 1 15 LYS H 4.328 . 6.670 4.737 4.312 5.499 . 0 0 "[ . 1]" 1
18 1 1 LEU HG 1 2 CYS H 3.374 . 4.797 3.520 2.907 4.462 . 0 0 "[ . 1]" 1
19 1 1 LEU HG 1 3 LEU QD 3.113 . 4.325 3.589 2.474 5.194 0.869 3 1 "[ + . 1]" 1
20 1 1 LEU HG 1 14 VAL HA 3.787 . 5.580 4.494 3.492 4.915 . 0 0 "[ . 1]" 1
21 1 2 CYS H 1 2 CYS HA 2.823 . 3.819 2.921 2.835 2.949 . 0 0 "[ . 1]" 1
22 1 2 CYS H 1 2 CYS HB2 2.497 . 3.277 2.641 2.507 3.122 . 0 0 "[ . 1]" 1
23 1 2 CYS H 1 2 CYS HB3 2.935 . 4.012 3.467 2.454 3.762 . 0 0 "[ . 1]" 1
24 1 2 CYS H 1 3 LEU H 3.966 . 5.932 3.938 2.996 4.344 . 0 0 "[ . 1]" 1
25 1 2 CYS H 1 13 ARG HA 3.038 . 4.191 3.461 2.839 3.980 . 0 0 "[ . 1]" 1
26 1 2 CYS H 1 13 ARG O 1.900 . 2.250 1.830 1.751 1.895 . 0 0 "[ . 1]" 1
27 1 2 CYS H 1 14 VAL HA 3.400 . 4.845 3.702 3.119 4.075 . 0 0 "[ . 1]" 1
28 1 2 CYS H 1 16 GLY H 3.708 . 5.427 4.441 3.592 5.530 0.103 3 0 "[ . 1]" 1
29 1 2 CYS HA 1 2 CYS HB3 2.519 . 3.312 2.556 2.396 3.025 . 0 0 "[ . 1]" 1
30 1 2 CYS HA 1 3 LEU H 2.200 . 2.805 2.254 2.131 2.539 . 0 0 "[ . 1]" 1
31 1 2 CYS HA 1 3 LEU QB 3.351 . 4.755 4.492 4.260 4.762 0.007 7 0 "[ . 1]" 1
32 1 2 CYS HA 1 3 LEU HG 3.696 . 5.403 4.643 3.928 6.678 1.275 8 1 "[ . + 1]" 1
33 1 2 CYS HA 1 4 SER H 3.624 . 5.265 3.753 3.466 4.237 . 0 0 "[ . 1]" 1
34 1 2 CYS HA 1 18 CYS HA 3.768 . 5.543 3.692 3.442 4.121 . 0 0 "[ . 1]" 1
35 1 2 CYS HA 1 18 CYS HB3 3.653 . 5.321 3.661 3.382 3.939 . 0 0 "[ . 1]" 1
36 1 2 CYS HB2 1 3 LEU H 3.966 . 5.932 4.418 4.179 4.619 . 0 0 "[ . 1]" 1
37 1 2 CYS HB2 1 13 ARG H 3.229 . 4.532 3.667 3.214 4.260 . 0 0 "[ . 1]" 1
38 1 2 CYS HB2 1 16 GLY H 3.767 . 5.541 3.905 3.204 4.423 . 0 0 "[ . 1]" 1
39 1 2 CYS HB2 1 13 ARG HA 2.454 . 3.207 2.691 2.001 3.458 0.251 6 0 "[ . 1]" 1
40 1 2 CYS HB2 1 13 ARG HB3 2.618 . 3.475 2.691 2.060 4.286 0.811 7 2 "[ .-+ 1]" 1
41 1 2 CYS HB2 1 23 CYS HB2 3.413 . 4.869 3.766 3.052 5.290 0.421 3 0 "[ . 1]" 1
42 1 2 CYS HB3 1 3 LEU H 3.357 . 4.766 3.993 3.412 4.451 . 0 0 "[ . 1]" 1
43 1 2 CYS HB3 1 3 LEU HA 4.096 . 6.193 4.878 4.721 5.114 . 0 0 "[ . 1]" 1
44 1 2 CYS HB3 1 13 ARG HA 3.088 . 4.280 3.571 1.945 4.261 . 0 0 "[ . 1]" 1
45 1 2 CYS HB3 1 17 THR H 4.075 . 6.150 4.699 4.333 5.477 . 0 0 "[ . 1]" 1
46 1 2 CYS HB3 1 23 CYS HA 3.513 . 5.056 3.734 3.129 5.175 0.119 3 0 "[ . 1]" 1
47 1 3 LEU H 1 3 LEU HA 2.761 . 3.714 2.922 2.901 2.943 . 0 0 "[ . 1]" 1
48 1 3 LEU H 1 3 LEU QB 2.421 . 3.153 2.445 2.296 2.569 . 0 0 "[ . 1]" 1
49 1 3 LEU H 1 3 LEU QD 3.490 . 5.012 3.106 2.079 3.681 . 0 0 "[ . 1]" 1
50 1 3 LEU H 1 3 LEU HG 2.954 . 4.045 2.991 2.464 4.504 0.459 8 0 "[ . 1]" 1
51 1 3 LEU H 1 4 SER H 2.720 . 3.645 2.231 2.090 2.544 . 0 0 "[ . 1]" 1
52 1 3 LEU H 1 5 CYS H 3.993 . 5.986 3.654 3.306 4.066 . 0 0 "[ . 1]" 1
53 1 3 LEU H 1 18 CYS HB2 3.480 . 4.994 3.348 2.993 4.336 . 0 0 "[ . 1]" 1
54 1 3 LEU HA 1 3 LEU QB 2.340 . 3.024 2.369 2.344 2.409 . 0 0 "[ . 1]" 1
55 1 3 LEU HA 1 3 LEU QD 2.501 . 3.283 2.141 2.014 2.821 . 0 0 "[ . 1]" 1
56 1 3 LEU HA 1 3 LEU HG 3.267 . 4.601 3.072 2.493 3.221 . 0 0 "[ . 1]" 1
57 1 3 LEU HA 1 4 SER H 3.182 . 4.447 3.526 3.474 3.568 . 0 0 "[ . 1]" 1
58 1 3 LEU HA 1 5 CYS H 3.990 . 5.980 3.953 3.566 4.719 . 0 0 "[ . 1]" 1
59 1 3 LEU QB 1 3 LEU QD 2.419 . 3.151 1.949 1.928 1.961 0.067 2 0 "[ . 1]" 1
60 1 3 LEU QB 1 3 LEU HG 1.884 . 2.328 2.357 2.339 2.404 0.076 2 0 "[ . 1]" 1
61 1 3 LEU QB 1 4 SER H 2.608 . 3.458 2.567 2.206 2.845 . 0 0 "[ . 1]" 1
62 1 3 LEU QB 1 4 SER HB3 3.811 . 5.627 4.784 4.088 5.250 . 0 0 "[ . 1]" 1
63 1 3 LEU QB 1 5 CYS H 4.132 . 6.266 4.451 4.144 4.935 . 0 0 "[ . 1]" 1
64 1 3 LEU HG 1 4 SER H 4.150 . 6.302 4.345 4.120 4.838 . 0 0 "[ . 1]" 1
65 1 4 SER H 1 5 CYS H 3.029 . 4.176 2.642 2.317 3.099 . 0 0 "[ . 1]" 1
66 1 4 SER H 1 18 CYS HB2 3.239 . 4.551 3.851 3.384 4.376 . 0 0 "[ . 1]" 1
67 1 4 SER HA 1 4 SER HB2 2.442 . 3.188 2.805 2.454 3.027 . 0 0 "[ . 1]" 1
68 1 4 SER HA 1 4 SER HB3 2.512 . 3.301 2.613 2.400 3.029 . 0 0 "[ . 1]" 1
69 1 4 SER HA 1 5 CYS H 2.694 . 3.601 3.065 2.644 3.473 . 0 0 "[ . 1]" 1
70 1 4 SER HB2 1 5 CYS H 3.723 . 5.455 4.091 2.916 4.481 . 0 0 "[ . 1]" 1
71 1 4 SER HB3 1 5 CYS H 3.788 . 5.582 4.162 3.441 4.483 . 0 0 "[ . 1]" 1
72 1 5 CYS H 1 5 CYS HA 2.595 . 3.437 2.907 2.840 2.936 . 0 0 "[ . 1]" 1
73 1 5 CYS H 1 5 CYS HB2 2.926 . 3.996 3.138 2.539 3.941 . 0 0 "[ . 1]" 1
74 1 5 CYS H 1 5 CYS HB3 3.250 . 4.570 3.646 2.913 3.890 . 0 0 "[ . 1]" 1
75 1 5 CYS H 1 18 CYS HB2 4.190 . 6.385 4.633 3.685 5.552 . 0 0 "[ . 1]" 1
76 1 5 CYS HA 1 5 CYS HB2 2.461 . 3.218 2.835 2.543 3.027 . 0 0 "[ . 1]" 1
77 1 5 CYS HA 1 5 CYS HB3 2.486 . 3.259 2.434 2.321 2.534 . 0 0 "[ . 1]" 1
78 1 5 CYS HA 1 6 ARG H 2.171 . 2.760 2.100 2.000 2.154 . 0 0 "[ . 1]" 1
79 1 5 CYS HA 1 6 ARG HB2 3.800 . 5.605 4.974 4.457 5.689 0.084 7 0 "[ . 1]" 1
80 1 5 CYS HA 1 18 CYS HB3 3.858 . 5.719 5.465 3.950 6.013 0.294 2 0 "[ . 1]" 1
81 1 5 CYS HA 1 21 GLY H 3.933 . 5.867 5.241 4.128 7.198 1.331 7 1 "[ . + 1]" 1
82 1 5 CYS HA 1 21 GLY HA2 3.723 . 5.456 3.294 2.381 5.199 . 0 0 "[ . 1]" 1
83 1 5 CYS HB2 1 6 ARG H 2.863 . 3.887 3.269 2.159 4.014 0.127 5 0 "[ . 1]" 1
84 1 5 CYS HB2 1 18 CYS HA 3.862 . 5.726 3.494 2.516 4.480 . 0 0 "[ . 1]" 1
85 1 5 CYS HB2 1 19 GLU H 4.020 . 6.040 4.658 4.074 5.720 . 0 0 "[ . 1]" 1
86 1 5 CYS HB2 1 21 GLY H 3.764 . 5.535 5.065 4.181 6.193 0.658 7 1 "[ . + 1]" 1
87 1 5 CYS HB2 1 23 CYS H 4.152 . 6.307 3.801 2.938 4.479 . 0 0 "[ . 1]" 1
88 1 5 CYS HB3 1 22 LYS HD2 3.966 . 5.932 5.152 3.724 6.739 0.807 7 2 "[ . + -1]" 1
89 1 5 CYS HB3 1 6 ARG H 2.387 . 3.099 3.046 2.336 3.911 0.812 2 3 "[*+ . - 1]" 1
90 1 5 CYS HB3 1 18 CYS HB3 3.403 . 4.851 4.272 3.974 4.913 0.062 4 0 "[ . 1]" 1
91 1 5 CYS HB3 1 18 CYS HA 3.796 . 5.597 3.840 3.103 4.424 . 0 0 "[ . 1]" 1
92 1 5 CYS HB3 1 19 GLU H 4.077 . 6.155 4.514 3.760 5.571 . 0 0 "[ . 1]" 1
93 1 5 CYS HB3 1 22 LYS H 3.380 . 4.808 3.738 3.177 4.528 . 0 0 "[ . 1]" 1
94 1 5 CYS HB3 1 22 LYS HA 2.857 . 3.877 3.642 2.833 4.441 0.564 8 1 "[ . + 1]" 1
95 1 5 CYS HB3 1 23 CYS H 2.348 . 3.037 2.694 2.400 3.414 0.377 7 0 "[ . 1]" 1
96 1 6 ARG H 1 6 ARG HB2 2.517 . 3.309 3.055 2.494 3.924 0.615 9 2 "[ . - +1]" 1
97 1 6 ARG H 1 6 ARG QG 2.650 . 3.528 2.797 2.042 3.615 0.087 2 0 "[ . 1]" 1
98 1 6 ARG H 1 7 GLY H 3.725 . 5.460 4.447 4.366 4.562 . 0 0 "[ . 1]" 1
99 1 6 ARG H 1 21 GLY HA2 4.015 . 6.030 4.324 3.537 5.421 . 0 0 "[ . 1]" 1
100 1 6 ARG HA 1 6 ARG HB2 2.264 . 2.905 2.271 2.150 2.361 . 0 0 "[ . 1]" 1
101 1 6 ARG HA 1 6 ARG HB3 2.608 . 3.458 2.485 2.428 2.544 . 0 0 "[ . 1]" 1
102 1 6 ARG HA 1 6 ARG QD 3.486 . 5.005 4.027 3.150 4.553 . 0 0 "[ . 1]" 1
103 1 6 ARG HA 1 6 ARG QG 2.825 . 3.823 2.814 2.377 3.476 . 0 0 "[ . 1]" 1
104 1 6 ARG HA 1 7 GLY H 2.105 . 2.659 2.475 2.258 2.691 0.032 2 0 "[ . 1]" 1
105 1 6 ARG HA 1 13 ARG QH1 3.638 . 5.292 3.231 2.742 3.864 . 0 0 "[ . 1]" 1
106 1 6 ARG HB2 1 6 ARG QD 3.001 . 4.126 2.664 2.359 3.531 . 0 0 "[ . 1]" 1
107 1 6 ARG HB2 1 6 ARG QG 2.087 . 2.632 2.310 2.147 2.419 . 0 0 "[ . 1]" 1
108 1 6 ARG HB3 1 6 ARG QD 2.831 . 3.833 2.810 2.281 3.523 . 0 0 "[ . 1]" 1
109 1 6 ARG HB3 1 6 ARG QG 2.182 . 2.777 2.332 2.151 2.436 . 0 0 "[ . 1]" 1
110 1 6 ARG HB3 1 7 GLY H 2.707 . 3.623 2.884 1.852 3.800 0.177 6 0 "[ . 1]" 1
111 1 6 ARG HB3 1 7 GLY HA2 3.807 . 5.618 4.678 3.864 5.635 0.017 7 0 "[ . 1]" 1
112 1 6 ARG HB3 1 13 ARG QH1 3.589 . 5.199 3.980 3.403 5.075 . 0 0 "[ . 1]" 1
113 1 6 ARG HB3 1 23 CYS H 4.222 . 6.450 4.978 4.787 5.140 . 0 0 "[ . 1]" 1
114 1 6 ARG QD 1 6 ARG HG3 2.489 . 3.263 2.127 2.122 2.133 . 0 0 "[ . 1]" 1
115 1 6 ARG QD 1 6 ARG HE 3.369 . 4.788 2.490 2.470 2.498 . 0 0 "[ . 1]" 1
116 1 6 ARG QD 1 7 GLY H 4.051 . 6.102 4.580 3.916 5.259 . 0 0 "[ . 1]" 1
117 1 6 ARG QG 1 7 GLY H 3.333 . 4.722 3.580 2.971 4.057 . 0 0 "[ . 1]" 1
118 1 7 GLY H 1 7 GLY HA2 2.358 . 3.053 2.551 2.423 2.902 . 0 0 "[ . 1]" 1
119 1 7 GLY H 1 7 GLY HA3 2.655 . 3.536 2.897 2.662 2.956 . 0 0 "[ . 1]" 1
120 1 7 GLY H 1 8 GLY H 3.440 . 4.919 3.476 1.957 4.325 0.004 2 0 "[ . 1]" 1
121 1 7 GLY H 1 13 ARG HD2 3.975 . 5.950 5.045 3.859 5.538 . 0 0 "[ . 1]" 1
122 1 7 GLY H 1 13 ARG HE 3.903 . 5.807 4.950 3.510 7.052 1.245 2 3 "[ + . * -1]" 1
123 1 7 GLY H 1 13 ARG QH1 3.429 . 4.898 3.835 3.449 5.327 0.429 7 0 "[ . 1]" 1
124 1 7 GLY HA2 1 8 GLY H 2.106 . 2.660 2.216 2.078 2.546 . 0 0 "[ . 1]" 1
125 1 7 GLY HA3 1 8 GLY H 2.519 . 3.312 2.994 2.226 3.537 0.225 7 0 "[ . 1]" 1
126 1 7 GLY HA3 1 22 LYS QE 4.049 . 6.099 3.844 2.438 5.200 . 0 0 "[ . 1]" 1
127 1 7 GLY HA3 1 23 CYS H 3.224 . 4.523 3.139 2.861 3.655 . 0 0 "[ . 1]" 1
128 1 7 GLY HA3 1 23 CYS HB2 3.633 . 5.283 3.758 2.768 4.350 . 0 0 "[ . 1]" 1
129 1 7 GLY HA3 1 23 CYS HB3 3.508 . 5.046 3.599 1.941 5.598 0.552 6 2 "[ .+- 1]" 1
130 1 8 GLY H 1 8 GLY HA2 2.670 . 3.561 2.575 2.308 2.934 . 0 0 "[ . 1]" 1
131 1 8 GLY H 1 12 CYS QB 4.182 . 6.368 4.467 2.882 5.042 . 0 0 "[ . 1]" 1
132 1 8 GLY HA2 1 12 CYS HB2 2.911 . 3.971 3.425 3.192 3.792 . 0 0 "[ . 1]" 1
133 1 8 GLY HA2 1 9 ASP H 2.501 . 3.283 2.663 2.327 3.364 0.081 5 0 "[ . 1]" 1
134 1 8 GLY HA2 1 12 CYS QB 2.980 . 4.090 3.799 3.485 4.715 0.625 5 1 "[ + 1]" 1
135 1 8 GLY HA3 1 9 ASP H 2.186 . 2.783 2.499 2.125 2.839 0.056 2 0 "[ . 1]" 1
136 1 8 GLY HA3 1 9 ASP HA 3.540 . 5.106 4.053 3.863 4.238 . 0 0 "[ . 1]" 1
137 1 8 GLY HA3 1 12 CYS QB 3.054 . 4.220 2.648 2.173 3.673 . 0 0 "[ . 1]" 1
138 1 8 GLY HA3 1 13 ARG QG 3.764 . 5.535 4.191 3.537 6.429 0.894 5 1 "[ + 1]" 1
139 1 9 ASP H 1 9 ASP HA 2.666 . 3.555 2.882 2.828 2.924 . 0 0 "[ . 1]" 1
140 1 9 ASP H 1 9 ASP HB2 2.599 . 3.444 2.733 2.427 3.647 0.203 6 0 "[ . 1]" 1
141 1 9 ASP H 1 9 ASP HB3 2.847 . 3.860 2.910 2.485 3.627 . 0 0 "[ . 1]" 1
142 1 9 ASP H 1 10 TYR H 3.800 . 5.605 4.522 4.392 4.640 . 0 0 "[ . 1]" 1
143 1 9 ASP H 1 12 CYS HB2 2.332 . 3.012 2.856 2.472 3.386 0.374 1 0 "[ . 1]" 1
144 1 9 ASP H 1 13 ARG QG 3.829 . 5.662 4.462 4.085 5.574 . 0 0 "[ . 1]" 1
145 1 9 ASP HA 1 9 ASP HB2 2.476 . 3.242 2.645 2.375 3.023 . 0 0 "[ . 1]" 1
146 1 9 ASP HA 1 9 ASP HB3 2.463 . 3.221 2.767 2.494 3.029 . 0 0 "[ . 1]" 1
147 1 9 ASP HA 1 10 TYR H 2.261 . 2.900 2.556 2.338 2.707 . 0 0 "[ . 1]" 1
148 1 9 ASP HA 1 10 TYR HA 3.759 . 5.526 4.301 4.262 4.376 . 0 0 "[ . 1]" 1
149 1 9 ASP HA 1 10 TYR HB3 3.604 . 5.227 4.217 4.114 4.306 . 0 0 "[ . 1]" 1
150 1 9 ASP HA 1 11 ASP H 3.663 . 5.340 4.374 4.182 4.640 . 0 0 "[ . 1]" 1
151 1 9 ASP HA 1 12 CYS H 3.886 . 5.773 4.594 4.356 4.755 . 0 0 "[ . 1]" 1
152 1 9 ASP HA 1 12 CYS QB 3.643 . 5.302 4.019 3.764 4.327 . 0 0 "[ . 1]" 1
153 1 9 ASP HB2 1 10 TYR H 2.647 . 3.523 3.303 2.207 3.879 0.356 1 0 "[ . 1]" 1
154 1 9 ASP HB3 1 10 TYR H 2.003 . 2.504 2.271 1.838 2.492 . 0 0 "[ . 1]" 1
155 1 9 ASP HB3 1 11 ASP H 2.677 . 3.573 3.191 2.914 3.666 0.093 6 0 "[ . 1]" 1
156 1 9 ASP HB3 1 13 ARG QG 4.070 . 6.140 4.630 4.256 4.921 . 0 0 "[ . 1]" 1
157 1 9 ASP HB3 1 12 CYS H 3.297 . 4.656 3.651 2.656 4.544 . 0 0 "[ . 1]" 1
158 1 10 TYR H 1 10 TYR HA 2.518 . 3.311 2.760 2.726 2.792 . 0 0 "[ . 1]" 1
159 1 10 TYR H 1 10 TYR HB3 2.324 . 2.999 2.526 2.475 2.567 . 0 0 "[ . 1]" 1
160 1 10 TYR H 1 10 TYR QD 3.222 . 4.519 4.182 4.168 4.195 . 0 0 "[ . 1]" 1
161 1 10 TYR H 1 11 ASP H 2.704 . 3.618 2.852 2.717 2.938 . 0 0 "[ . 1]" 1
162 1 10 TYR H 1 12 CYS H 3.958 . 5.916 4.114 3.831 4.201 . 0 0 "[ . 1]" 1
163 1 10 TYR H 1 13 ARG QG 3.938 . 5.876 4.391 4.168 4.632 . 0 0 "[ . 1]" 1
164 1 10 TYR HA 1 10 TYR HB2 2.437 . 3.179 2.437 2.418 2.453 . 0 0 "[ . 1]" 1
165 1 10 TYR HA 1 10 TYR HB3 2.577 . 3.407 3.020 3.016 3.024 . 0 0 "[ . 1]" 1
166 1 10 TYR HA 1 10 TYR QD 2.549 . 3.361 2.801 2.639 2.914 . 0 0 "[ . 1]" 1
167 1 10 TYR HA 1 10 TYR QE 3.793 . 5.592 4.657 4.577 4.718 . 0 0 "[ . 1]" 1
168 1 10 TYR HA 1 11 ASP H 2.806 . 3.790 3.047 2.860 3.204 . 0 0 "[ . 1]" 1
169 1 10 TYR HA 1 12 CYS H 3.905 . 5.811 4.163 4.037 4.332 . 0 0 "[ . 1]" 1
170 1 10 TYR HA 1 13 ARG QG 2.836 . 3.842 2.929 2.300 3.222 . 0 0 "[ . 1]" 1
171 1 10 TYR HA 1 14 VAL H 3.945 . 5.890 4.516 3.853 4.993 . 0 0 "[ . 1]" 1
172 1 10 TYR HA 1 14 VAL QG 4.205 . 6.415 4.071 3.699 4.759 . 0 0 "[ . 1]" 1
173 1 10 TYR HB2 1 10 TYR QD 2.311 . 2.979 2.447 2.400 2.496 . 0 0 "[ . 1]" 1
174 1 10 TYR HB2 1 10 TYR QE 3.491 . 5.015 4.423 4.408 4.440 . 0 0 "[ . 1]" 1
175 1 10 TYR HB3 1 10 TYR QD 2.294 . 2.952 2.344 2.312 2.378 . 0 0 "[ . 1]" 1
176 1 10 TYR HB3 1 10 TYR QE 3.559 . 5.142 4.395 4.384 4.407 . 0 0 "[ . 1]" 1
177 1 10 TYR HB3 1 11 ASP H 2.416 . 3.146 2.405 2.192 2.546 . 0 0 "[ . 1]" 1
178 1 10 TYR HB3 1 12 CYS H 3.961 . 5.922 4.645 4.456 4.758 . 0 0 "[ . 1]" 1
179 1 10 TYR HB3 1 14 VAL QG 4.119 . 6.240 4.479 4.226 4.754 . 0 0 "[ . 1]" 1
180 1 10 TYR QD 1 11 ASP H 2.907 . 3.963 3.190 2.884 3.432 . 0 0 "[ . 1]" 1
181 1 10 TYR QD 1 11 ASP HA 2.883 . 3.922 3.149 2.964 3.402 . 0 0 "[ . 1]" 1
182 1 10 TYR QD 1 11 ASP HB2 3.775 . 5.556 4.090 3.524 4.713 . 0 0 "[ . 1]" 1
183 1 10 TYR QD 1 11 ASP HB3 4.168 . 6.340 4.515 3.296 5.167 . 0 0 "[ . 1]" 1
184 1 10 TYR QD 1 13 ARG QG 4.000 . 6.000 4.905 3.660 5.323 . 0 0 "[ . 1]" 1
185 1 10 TYR QD 1 14 VAL HB 3.889 . 5.779 4.599 3.681 5.024 . 0 0 "[ . 1]" 1
186 1 10 TYR QD 1 14 VAL QG 3.842 . 4.319 3.126 2.930 3.331 . 0 0 "[ . 1]" 1
187 1 10 TYR QE 1 11 ASP HA 3.700 . 5.411 4.387 4.173 4.660 . 0 0 "[ . 1]" 1
188 1 10 TYR QE 1 14 VAL HB 3.911 . 5.823 4.427 3.309 4.982 . 0 0 "[ . 1]" 1
189 1 10 TYR QE 1 14 VAL QG 3.460 . 3.717 2.641 2.470 2.849 . 0 0 "[ . 1]" 1
190 1 10 TYR O 1 13 ARG H 1.900 . 2.250 2.100 1.975 2.366 0.116 8 0 "[ . 1]" 1
191 1 11 ASP H 1 11 ASP HA 2.505 . 3.289 2.680 2.638 2.705 . 0 0 "[ . 1]" 1
192 1 11 ASP H 1 11 ASP HB2 2.345 . 3.032 2.862 2.459 3.598 0.566 7 3 "[ -. + *1]" 1
193 1 11 ASP H 1 11 ASP HB3 2.652 . 3.531 2.491 2.364 2.572 . 0 0 "[ . 1]" 1
194 1 11 ASP H 1 12 CYS H 2.298 . 2.958 2.293 2.240 2.377 . 0 0 "[ . 1]" 1
195 1 11 ASP H 1 14 VAL QG 3.582 . 5.186 3.387 3.287 3.453 . 0 0 "[ . 1]" 1
196 1 11 ASP HA 1 11 ASP HB2 2.741 . 3.680 2.434 2.358 2.468 . 0 0 "[ . 1]" 1
197 1 11 ASP HA 1 11 ASP HB3 2.561 . 3.381 2.851 2.441 3.025 . 0 0 "[ . 1]" 1
198 1 11 ASP HA 1 12 CYS H 2.434 . 3.174 2.729 2.700 2.764 . 0 0 "[ . 1]" 1
199 1 11 ASP HA 1 14 VAL H 2.983 . 4.095 3.265 2.982 3.661 . 0 0 "[ . 1]" 1
200 1 11 ASP HA 1 15 LYS H 3.204 . 4.487 3.557 3.364 3.821 . 0 0 "[ . 1]" 1
201 1 11 ASP HA 1 15 LYS HG3 3.349 . 4.751 3.688 3.117 4.179 . 0 0 "[ . 1]" 1
202 1 11 ASP HA 1 14 VAL HB 2.944 . 4.027 3.192 2.534 4.508 0.481 2 0 "[ . 1]" 1
203 1 11 ASP HA 1 14 VAL QG 2.931 . 4.005 2.530 1.771 3.067 0.086 6 0 "[ . 1]" 1
204 1 11 ASP HB3 1 12 CYS H 2.856 . 3.876 3.170 2.692 4.069 0.193 7 0 "[ . 1]" 1
205 1 11 ASP HB3 1 12 CYS HB2 4.035 . 6.070 5.023 4.348 6.234 0.164 9 0 "[ . 1]" 1
206 1 12 CYS H 1 12 CYS HB2 2.056 . 2.584 2.558 2.236 2.847 0.263 10 0 "[ . 1]" 1
207 1 12 CYS H 1 13 ARG QG 3.408 . 4.860 3.801 3.712 3.996 . 0 0 "[ . 1]" 1
208 1 12 CYS H 1 14 VAL H 3.731 . 5.471 3.280 2.936 3.504 . 0 0 "[ . 1]" 1
209 1 12 CYS H 1 14 VAL HB 3.740 . 5.488 4.536 4.105 5.255 . 0 0 "[ . 1]" 1
210 1 12 CYS H 1 14 VAL QG 4.112 . 6.225 3.833 3.531 3.979 . 0 0 "[ . 1]" 1
211 1 12 CYS H 1 25 CYS HB2 3.844 . 5.691 4.477 4.130 4.750 . 0 0 "[ . 1]" 1
212 1 12 CYS HA 1 12 CYS QB 2.343 . 3.029 2.358 2.289 2.466 . 0 0 "[ . 1]" 1
213 1 12 CYS HA 1 25 CYS HA 3.362 . 4.774 4.012 3.876 4.132 . 0 0 "[ . 1]" 1
214 1 12 CYS HA 1 26 GLY H 3.782 . 5.570 4.317 3.473 5.275 . 0 0 "[ . 1]" 1
215 1 12 CYS HA 1 25 CYS HB2 2.994 . 4.115 2.778 2.627 3.016 . 0 0 "[ . 1]" 1
216 1 12 CYS HA 1 25 CYS HB3 2.948 . 4.035 2.550 2.259 2.999 . 0 0 "[ . 1]" 1
217 1 12 CYS QB 1 13 ARG H 2.379 . 3.087 2.829 2.684 2.965 . 0 0 "[ . 1]" 1
218 1 12 CYS QB 1 23 CYS HB3 3.622 . 5.262 4.251 3.205 5.041 . 0 0 "[ . 1]" 1
219 1 12 CYS QB 1 14 VAL H 3.891 . 5.784 4.611 4.433 4.783 . 0 0 "[ . 1]" 1
220 1 13 ARG H 1 13 ARG HA 2.705 . 3.619 2.893 2.870 2.916 . 0 0 "[ . 1]" 1
221 1 13 ARG H 1 13 ARG QB 2.712 . 3.632 2.538 2.425 2.869 . 0 0 "[ . 1]" 1
222 1 13 ARG H 1 13 ARG HE 3.444 . 4.927 3.931 3.629 4.263 . 0 0 "[ . 1]" 1
223 1 13 ARG H 1 13 ARG QG 2.152 . 2.731 2.209 1.966 2.412 . 0 0 "[ . 1]" 1
224 1 13 ARG H 1 14 VAL H 2.565 . 3.388 2.369 2.244 2.454 . 0 0 "[ . 1]" 1
225 1 13 ARG H 1 14 VAL HA 3.966 . 5.932 4.581 4.474 4.711 . 0 0 "[ . 1]" 1
226 1 13 ARG HA 1 13 ARG QB 2.533 . 3.335 2.319 2.162 2.371 . 0 0 "[ . 1]" 1
227 1 13 ARG HA 1 13 ARG HE 3.517 . 5.063 4.147 3.658 4.686 . 0 0 "[ . 1]" 1
228 1 13 ARG HA 1 13 ARG QG 2.453 . 3.205 2.551 2.347 3.340 0.135 5 0 "[ . 1]" 1
229 1 13 ARG HA 1 14 VAL H 3.222 . 4.520 3.383 3.213 3.486 . 0 0 "[ . 1]" 1
230 1 13 ARG HA 1 16 GLY H 3.152 . 4.394 3.579 3.275 4.112 . 0 0 "[ . 1]" 1
231 1 13 ARG QB 1 13 ARG HD2 2.734 . 3.668 2.557 2.337 3.296 . 0 0 "[ . 1]" 1
232 1 13 ARG QB 1 13 ARG QG 1.948 . 2.422 2.082 2.072 2.086 . 0 0 "[ . 1]" 1
233 1 13 ARG HD2 1 13 ARG HE 2.638 . 3.508 2.728 2.404 2.947 . 0 0 "[ . 1]" 1
234 1 13 ARG HD2 1 13 ARG QG 2.450 . 3.200 2.320 2.162 2.388 . 0 0 "[ . 1]" 1
235 1 13 ARG HD2 1 13 ARG QH1 3.114 . 4.326 2.412 1.701 3.267 0.201 9 0 "[ . 1]" 1
236 1 13 ARG HD3 1 13 ARG HE 2.361 . 3.058 2.793 2.500 2.946 . 0 0 "[ . 1]" 1
237 1 13 ARG HD3 1 13 ARG QG 2.477 . 3.244 2.286 2.170 2.405 . 0 0 "[ . 1]" 1
238 1 13 ARG HD3 1 13 ARG QH1 3.650 . 5.316 2.220 1.743 3.015 0.241 2 0 "[ . 1]" 1
239 1 13 ARG HE 1 13 ARG QG 2.789 . 3.761 2.469 2.235 3.006 . 0 0 "[ . 1]" 1
240 1 13 ARG QG 1 13 ARG QH1 3.961 . 5.922 3.599 2.945 3.822 . 0 0 "[ . 1]" 1
241 1 13 ARG QG 1 14 VAL QG 3.807 . 5.619 4.543 3.064 5.077 . 0 0 "[ . 1]" 1
242 1 13 ARG QG 1 23 CYS HB3 3.972 . 5.944 3.527 2.809 5.304 . 0 0 "[ . 1]" 1
243 1 14 VAL H 1 14 VAL HA 2.596 . 3.438 2.885 2.823 2.922 . 0 0 "[ . 1]" 1
244 1 14 VAL H 1 14 VAL HB 2.310 . 2.977 2.521 2.454 2.658 . 0 0 "[ . 1]" 1
245 1 14 VAL H 1 14 VAL QG 3.000 . 3.162 2.261 2.005 2.457 . 0 0 "[ . 1]" 1
246 1 14 VAL H 1 15 LYS H 2.502 . 3.285 2.461 2.348 2.605 . 0 0 "[ . 1]" 1
247 1 14 VAL H 1 15 LYS HA 4.154 . 6.311 5.069 4.940 5.226 . 0 0 "[ . 1]" 1
248 1 14 VAL H 1 15 LYS HB3 3.952 . 5.905 5.266 4.834 5.982 0.077 6 0 "[ . 1]" 1
249 1 14 VAL H 1 15 LYS HG2 4.301 . 6.613 4.108 3.851 4.293 . 0 0 "[ . 1]" 1
250 1 14 VAL H 1 15 LYS HG3 4.208 . 6.421 5.183 4.838 5.630 . 0 0 "[ . 1]" 1
251 1 14 VAL HA 1 14 VAL HB 2.707 . 3.623 2.860 2.455 3.025 . 0 0 "[ . 1]" 1
252 1 14 VAL HA 1 14 VAL QG 2.513 . 3.138 2.171 2.120 2.303 . 0 0 "[ . 1]" 1
253 1 14 VAL HA 1 15 LYS H 3.034 . 4.185 3.394 3.294 3.455 . 0 0 "[ . 1]" 1
254 1 14 VAL HA 1 15 LYS HA 3.947 . 5.894 4.248 4.182 4.326 . 0 0 "[ . 1]" 1
255 1 14 VAL HB 1 15 LYS H 2.392 . 3.107 2.906 2.231 4.174 1.067 2 3 "[ + .- * 1]" 1
256 1 14 VAL QG 1 15 LYS H 3.104 . 4.309 2.863 2.380 3.200 . 0 0 "[ . 1]" 1
257 1 14 VAL QG 1 15 LYS HA 3.172 . 4.429 3.383 3.274 3.563 . 0 0 "[ . 1]" 1
258 1 14 VAL QG 1 15 LYS HB3 3.628 . 5.273 3.313 2.555 4.268 . 0 0 "[ . 1]" 1
259 1 14 VAL QG 1 15 LYS HG3 3.934 . 5.868 4.657 3.488 5.366 . 0 0 "[ . 1]" 1
260 1 14 VAL QG 1 16 GLY H 4.188 . 6.380 4.224 4.017 4.431 . 0 0 "[ . 1]" 1
261 1 15 LYS H 1 15 LYS HA 2.791 . 3.764 2.925 2.910 2.935 . 0 0 "[ . 1]" 1
262 1 15 LYS H 1 15 LYS HB2 3.675 . 5.363 3.482 2.522 3.729 . 0 0 "[ . 1]" 1
263 1 15 LYS H 1 15 LYS HB3 2.391 . 3.106 2.996 2.662 3.682 0.576 6 1 "[ .+ 1]" 1
264 1 15 LYS H 1 15 LYS HG2 2.926 . 3.996 2.258 1.976 2.583 . 0 0 "[ . 1]" 1
265 1 15 LYS H 1 15 LYS HG3 2.769 . 3.727 3.146 2.807 3.884 0.157 6 0 "[ . 1]" 1
266 1 15 LYS H 1 16 GLY H 2.366 . 3.065 2.351 2.111 2.820 . 0 0 "[ . 1]" 1
267 1 15 LYS H 1 16 GLY HA2 4.195 . 6.395 4.741 4.464 4.934 . 0 0 "[ . 1]" 1
268 1 15 LYS HA 1 15 LYS HG2 3.317 . 4.693 3.724 3.103 3.882 . 0 0 "[ . 1]" 1
269 1 15 LYS HA 1 15 LYS HG3 3.170 . 4.426 3.734 3.646 3.814 . 0 0 "[ . 1]" 1
270 1 15 LYS HA 1 16 GLY H 3.062 . 4.234 3.176 2.833 3.382 . 0 0 "[ . 1]" 1
271 1 15 LYS HB2 1 15 LYS HG2 2.333 . 3.013 2.222 2.096 2.313 . 0 0 "[ . 1]" 1
272 1 15 LYS HB2 1 15 LYS HG3 2.051 . 2.577 2.129 2.050 2.195 . 0 0 "[ . 1]" 1
273 1 15 LYS HB3 1 15 LYS HG2 2.298 . 2.958 2.460 2.347 3.007 0.049 6 0 "[ . 1]" 1
274 1 15 LYS HB3 1 15 LYS HG3 2.522 . 3.317 2.949 2.463 3.009 . 0 0 "[ . 1]" 1
275 1 15 LYS QE 1 15 LYS HG2 3.406 . 4.856 2.871 2.468 3.506 . 0 0 "[ . 1]" 1
276 1 15 LYS QE 1 15 LYS HG3 3.376 . 4.801 2.902 2.322 3.507 . 0 0 "[ . 1]" 1
277 1 15 LYS HG2 1 16 GLY H 3.649 . 5.313 3.903 3.292 4.493 . 0 0 "[ . 1]" 1
278 1 15 LYS HG2 1 25 CYS HB2 3.604 . 5.227 4.407 3.139 5.357 0.130 6 0 "[ . 1]" 1
279 1 15 LYS HG2 1 25 CYS HB3 4.057 . 6.115 4.777 3.654 5.688 . 0 0 "[ . 1]" 1
280 1 15 LYS HG3 1 16 GLY H 3.526 . 5.080 3.759 2.918 5.382 0.302 6 0 "[ . 1]" 1
281 1 15 LYS HG3 1 25 CYS HB2 4.130 . 6.262 3.454 2.556 4.854 . 0 0 "[ . 1]" 1
282 1 16 GLY H 1 16 GLY HA2 2.638 . 3.508 2.911 2.869 2.936 . 0 0 "[ . 1]" 1
283 1 16 GLY H 1 16 GLY HA3 2.269 . 2.913 2.365 2.300 2.543 . 0 0 "[ . 1]" 1
284 1 16 GLY H 1 17 THR H 3.573 . 5.169 4.533 4.424 4.580 . 0 0 "[ . 1]" 1
285 1 16 GLY H 1 25 CYS HA 3.718 . 5.446 4.551 4.246 4.923 . 0 0 "[ . 1]" 1
286 1 16 GLY H 1 25 CYS HB3 3.235 . 4.543 3.814 3.254 4.347 . 0 0 "[ . 1]" 1
287 1 16 GLY HA2 1 17 THR H 2.349 . 3.039 2.360 2.264 2.446 . 0 0 "[ . 1]" 1
288 1 16 GLY HA2 1 25 CYS HA 3.261 . 4.590 2.264 2.021 2.720 . 0 0 "[ . 1]" 1
289 1 16 GLY HA2 1 25 CYS HB2 3.830 . 5.664 3.915 3.795 4.118 . 0 0 "[ . 1]" 1
290 1 16 GLY HA2 1 25 CYS HB3 3.259 . 4.587 3.213 2.947 3.608 . 0 0 "[ . 1]" 1
291 1 16 GLY HA2 1 26 GLY H 3.553 . 5.131 4.167 3.676 4.741 . 0 0 "[ . 1]" 1
292 1 16 GLY HA3 1 17 THR H 2.383 . 3.093 2.730 2.645 2.848 . 0 0 "[ . 1]" 1
293 1 16 GLY HA3 1 24 VAL H 3.984 . 5.968 4.017 3.611 4.367 . 0 0 "[ . 1]" 1
294 1 16 GLY HA3 1 25 CYS H 4.222 . 6.450 4.218 3.931 4.670 . 0 0 "[ . 1]" 1
295 1 16 GLY HA3 1 25 CYS HA 3.043 . 4.200 2.954 2.747 3.188 . 0 0 "[ . 1]" 1
296 1 16 GLY HA3 1 25 CYS HB2 3.777 . 5.561 3.978 3.823 4.115 . 0 0 "[ . 1]" 1
297 1 16 GLY HA3 1 25 CYS HB3 3.035 . 4.187 2.589 2.402 2.837 . 0 0 "[ . 1]" 1
298 1 17 THR H 1 17 THR HA 2.790 . 3.763 2.928 2.910 2.945 . 0 0 "[ . 1]" 1
299 1 17 THR H 1 17 THR HB 2.818 . 3.811 3.614 3.503 3.669 . 0 0 "[ . 1]" 1
300 1 17 THR H 1 17 THR HG1 3.039 . 4.194 2.811 2.458 3.256 . 0 0 "[ . 1]" 1
301 1 17 THR H 1 18 CYS H 3.833 . 5.669 4.470 4.432 4.520 . 0 0 "[ . 1]" 1
302 1 17 THR H 1 18 CYS HA 3.982 . 5.964 4.349 3.983 4.511 . 0 0 "[ . 1]" 1
303 1 17 THR H 1 18 CYS HB2 3.728 . 5.466 4.493 4.385 4.656 . 0 0 "[ . 1]" 1
304 1 17 THR H 1 24 VAL HA 3.893 . 5.787 4.282 4.079 4.451 . 0 0 "[ . 1]" 1
305 1 17 THR H 1 24 VAL MG2 3.407 . 4.858 3.915 3.784 4.040 . 0 0 "[ . 1]" 1
306 1 17 THR H 1 24 VAL H 2.740 . 3.678 2.995 2.752 3.233 . 0 0 "[ . 1]" 1
307 1 17 THR H 1 24 VAL HB 3.128 . 4.351 3.170 2.748 3.530 . 0 0 "[ . 1]" 1
308 1 17 THR H 1 24 VAL MG1 3.682 . 5.376 4.041 3.801 4.336 . 0 0 "[ . 1]" 1
309 1 17 THR H 1 24 VAL O 1.900 . 2.250 1.874 1.804 1.949 . 0 0 "[ . 1]" 1
310 1 17 THR HA 1 17 THR HB 2.529 . 3.329 2.566 2.505 2.659 . 0 0 "[ . 1]" 1
311 1 17 THR HA 1 18 CYS H 2.080 . 2.621 2.186 2.154 2.233 . 0 0 "[ . 1]" 1
312 1 17 THR HB 1 17 THR HG1 2.378 . 3.085 2.242 2.113 2.442 . 0 0 "[ . 1]" 1
313 1 17 THR HB 1 18 CYS H 2.818 . 3.811 3.105 2.936 3.242 . 0 0 "[ . 1]" 1
314 1 17 THR HB 1 19 GLU HG2 3.812 . 5.628 3.238 2.415 4.018 . 0 0 "[ . 1]" 1
315 1 17 THR HB 1 24 VAL HB 3.447 . 4.932 4.181 3.843 4.709 . 0 0 "[ . 1]" 1
316 1 17 THR HB 1 24 VAL MG1 4.026 . 6.052 3.835 3.283 4.642 . 0 0 "[ . 1]" 1
317 1 17 THR HB 1 24 VAL MG2 3.925 . 5.851 4.763 4.327 5.487 . 0 0 "[ . 1]" 1
318 1 17 THR HG1 1 19 GLU H 4.020 . 6.040 4.463 4.025 4.818 . 0 0 "[ . 1]" 1
319 1 17 THR HG1 1 19 GLU HA 3.764 . 5.535 4.753 4.445 5.189 . 0 0 "[ . 1]" 1
320 1 17 THR HG1 1 19 GLU HG2 3.371 . 4.791 3.527 2.320 4.793 0.002 1 0 "[ . 1]" 1
321 1 17 THR HG1 1 19 GLU HG3 3.429 . 4.899 2.894 2.395 3.423 . 0 0 "[ . 1]" 1
322 1 17 THR O 1 24 VAL H 1.900 . 2.250 1.824 1.770 1.879 . 0 0 "[ . 1]" 1
323 1 18 CYS H 1 18 CYS HA 2.789 . 3.762 2.891 2.874 2.905 . 0 0 "[ . 1]" 1
324 1 18 CYS H 1 18 CYS HB2 2.751 . 3.697 2.628 2.504 2.774 . 0 0 "[ . 1]" 1
325 1 18 CYS H 1 18 CYS HB3 2.309 . 2.975 2.521 2.405 2.647 . 0 0 "[ . 1]" 1
326 1 18 CYS H 1 19 GLU H 3.491 . 5.014 3.701 3.627 3.853 . 0 0 "[ . 1]" 1
327 1 18 CYS HA 1 18 CYS HB2 2.550 . 3.363 2.492 2.422 2.563 . 0 0 "[ . 1]" 1
328 1 18 CYS HA 1 18 CYS HB3 2.746 . 3.688 3.022 3.013 3.026 . 0 0 "[ . 1]" 1
329 1 18 CYS HA 1 19 GLU H 2.049 . 2.574 2.178 2.100 2.205 . 0 0 "[ . 1]" 1
330 1 18 CYS HA 1 19 GLU HB2 4.075 . 6.150 4.618 4.496 4.691 . 0 0 "[ . 1]" 1
331 1 18 CYS HA 1 22 LYS H 3.609 . 5.237 4.423 3.851 4.736 . 0 0 "[ . 1]" 1
332 1 18 CYS HA 1 23 CYS HA 2.821 . 3.816 2.676 2.331 2.887 . 0 0 "[ . 1]" 1
333 1 18 CYS HA 1 23 CYS HB2 3.882 . 5.766 4.764 4.251 5.588 . 0 0 "[ . 1]" 1
334 1 18 CYS HA 1 24 VAL H 2.994 . 4.115 3.547 3.182 3.802 . 0 0 "[ . 1]" 1
335 1 18 CYS HB2 1 19 GLU HA 3.397 . 4.840 4.047 3.661 4.145 . 0 0 "[ . 1]" 1
336 1 18 CYS HB2 1 24 VAL H 4.193 . 6.390 4.810 4.675 4.999 . 0 0 "[ . 1]" 1
337 1 18 CYS HB3 1 19 GLU H 3.477 . 4.988 4.398 4.349 4.471 . 0 0 "[ . 1]" 1
338 1 19 GLU H 1 19 GLU HA 2.630 . 3.495 2.783 2.748 2.811 . 0 0 "[ . 1]" 1
339 1 19 GLU H 1 19 GLU HB2 2.767 . 3.724 2.588 2.514 2.727 . 0 0 "[ . 1]" 1
340 1 19 GLU H 1 19 GLU HB3 3.009 . 4.141 3.744 3.699 3.828 . 0 0 "[ . 1]" 1
341 1 19 GLU H 1 19 GLU HG2 3.448 . 4.934 3.671 2.934 4.138 . 0 0 "[ . 1]" 1
342 1 19 GLU H 1 19 GLU HG3 3.651 . 5.317 3.538 2.999 4.292 . 0 0 "[ . 1]" 1
343 1 19 GLU H 1 22 LYS H 2.725 . 3.653 3.185 2.903 3.479 . 0 0 "[ . 1]" 1
344 1 19 GLU H 1 22 LYS HA 4.192 . 6.389 4.847 4.508 5.023 . 0 0 "[ . 1]" 1
345 1 19 GLU H 1 22 LYS HB2 3.945 . 5.890 5.266 4.149 5.688 . 0 0 "[ . 1]" 1
346 1 19 GLU H 1 22 LYS HB3 4.179 . 6.362 4.114 3.478 4.873 . 0 0 "[ . 1]" 1
347 1 19 GLU H 1 24 VAL H 3.395 . 4.836 3.514 3.174 4.064 . 0 0 "[ . 1]" 1
348 1 19 GLU H 1 24 VAL HB 4.032 . 6.065 4.507 3.926 5.213 . 0 0 "[ . 1]" 1
349 1 19 GLU H 1 24 VAL MG1 3.948 . 5.896 5.512 5.172 5.922 0.026 1 0 "[ . 1]" 1
350 1 19 GLU H 1 24 VAL MG2 2.952 . 4.041 2.999 2.833 3.231 . 0 0 "[ . 1]" 1
351 1 19 GLU HA 1 19 GLU HB2 2.780 . 3.746 3.015 3.008 3.020 . 0 0 "[ . 1]" 1
352 1 19 GLU HA 1 19 GLU HB3 2.672 . 3.564 2.505 2.477 2.534 . 0 0 "[ . 1]" 1
353 1 19 GLU HA 1 19 GLU HG2 3.186 . 4.455 2.693 2.464 3.030 . 0 0 "[ . 1]" 1
354 1 19 GLU HA 1 19 GLU HG3 3.161 . 4.410 3.333 2.983 3.745 . 0 0 "[ . 1]" 1
355 1 19 GLU HA 1 20 ASN H 2.146 . 2.722 2.109 2.093 2.128 . 0 0 "[ . 1]" 1
356 1 19 GLU HA 1 20 ASN HB2 3.873 . 5.748 4.549 4.169 5.725 . 0 0 "[ . 1]" 1
357 1 19 GLU HA 1 21 GLY H 3.532 . 5.091 3.850 3.594 4.008 . 0 0 "[ . 1]" 1
358 1 19 GLU HB2 1 19 GLU HG2 2.929 . 4.001 2.792 2.448 3.012 . 0 0 "[ . 1]" 1
359 1 19 GLU HB2 1 19 GLU HG3 2.662 . 3.548 2.417 2.370 2.479 . 0 0 "[ . 1]" 1
360 1 19 GLU HB2 1 20 ASN H 3.654 . 5.323 4.321 4.212 4.397 . 0 0 "[ . 1]" 1
361 1 19 GLU HB2 1 22 LYS H 4.058 . 6.117 4.371 4.189 4.529 . 0 0 "[ . 1]" 1
362 1 19 GLU HB2 1 24 VAL MG2 2.730 . 3.661 2.268 2.068 2.814 . 0 0 "[ . 1]" 1
363 1 19 GLU HB3 1 19 GLU HG2 2.803 . 3.785 2.678 2.408 3.010 . 0 0 "[ . 1]" 1
364 1 19 GLU HB3 1 19 GLU HG3 2.788 . 3.759 2.788 2.438 3.010 . 0 0 "[ . 1]" 1
365 1 19 GLU HB3 1 20 ASN H 3.345 . 4.743 3.489 3.325 3.667 . 0 0 "[ . 1]" 1
366 1 19 GLU HB3 1 20 ASN HD21 4.213 . 6.432 5.370 2.741 6.301 . 0 0 "[ . 1]" 1
367 1 19 GLU HB3 1 24 VAL MG2 2.820 . 3.814 3.552 3.295 4.214 0.400 1 0 "[ . 1]" 1
368 1 19 GLU HG2 1 20 ASN H 4.020 . 6.040 4.645 4.322 5.072 . 0 0 "[ . 1]" 1
369 1 19 GLU HG2 1 24 VAL MG2 3.401 . 4.847 4.103 3.490 4.838 . 0 0 "[ . 1]" 1
370 1 19 GLU HG3 1 20 ASN H 3.899 . 5.800 5.241 5.019 5.553 . 0 0 "[ . 1]" 1
371 1 19 GLU HG3 1 24 VAL MG2 3.365 . 4.780 3.369 3.140 3.627 . 0 0 "[ . 1]" 1
372 1 19 GLU O 1 22 LYS H 1.900 . 2.250 1.957 1.806 2.020 . 0 0 "[ . 1]" 1
373 1 20 ASN H 1 20 ASN HA 2.185 . 2.782 2.263 2.256 2.268 . 0 0 "[ . 1]" 1
374 1 20 ASN H 1 20 ASN HB2 3.186 . 4.455 3.290 3.033 3.990 . 0 0 "[ . 1]" 1
375 1 20 ASN H 1 20 ASN HB3 3.376 . 4.800 3.728 3.027 4.066 . 0 0 "[ . 1]" 1
376 1 20 ASN H 1 21 GLY H 2.827 . 3.826 2.716 2.604 2.939 . 0 0 "[ . 1]" 1
377 1 20 ASN H 1 22 LYS H 3.880 . 5.762 4.054 3.931 4.213 . 0 0 "[ . 1]" 1
378 1 20 ASN HA 1 20 ASN HB3 2.467 . 3.228 2.797 2.399 3.022 . 0 0 "[ . 1]" 1
379 1 20 ASN HA 1 21 GLY H 2.530 . 3.330 2.850 2.781 3.030 . 0 0 "[ . 1]" 1
380 1 20 ASN HB2 1 20 ASN HD21 3.123 . 4.342 2.624 2.222 3.499 . 0 0 "[ . 1]" 1
381 1 20 ASN HB2 1 20 ASN HD22 3.575 . 5.173 3.653 3.473 4.064 . 0 0 "[ . 1]" 1
382 1 20 ASN HB2 1 21 GLY H 3.664 . 5.342 4.428 4.109 4.585 . 0 0 "[ . 1]" 1
383 1 21 GLY H 1 21 GLY HA2 2.247 . 2.878 2.322 2.308 2.340 . 0 0 "[ . 1]" 1
384 1 21 GLY H 1 21 GLY HA3 2.529 . 3.329 2.885 2.865 2.912 . 0 0 "[ . 1]" 1
385 1 21 GLY H 1 22 LYS H 2.608 . 3.459 2.531 2.373 2.603 . 0 0 "[ . 1]" 1
386 1 21 GLY HA2 1 22 LYS H 3.050 . 4.213 3.224 3.096 3.327 . 0 0 "[ . 1]" 1
387 1 21 GLY HA3 1 22 LYS H 3.017 . 4.155 3.324 3.196 3.450 . 0 0 "[ . 1]" 1
388 1 22 LYS H 1 22 LYS HA 2.713 . 3.633 2.941 2.937 2.944 . 0 0 "[ . 1]" 1
389 1 22 LYS H 1 22 LYS HB2 2.672 . 3.564 2.989 2.577 3.140 . 0 0 "[ . 1]" 1
390 1 22 LYS H 1 22 LYS HB3 2.901 . 3.953 2.715 2.504 3.728 . 0 0 "[ . 1]" 1
391 1 22 LYS H 1 22 LYS QG 3.152 . 4.394 3.978 3.180 4.116 . 0 0 "[ . 1]" 1
392 1 22 LYS H 1 23 CYS H 3.835 . 5.674 4.359 4.268 4.386 . 0 0 "[ . 1]" 1
393 1 22 LYS HA 1 22 LYS HB2 2.784 . 3.753 2.520 2.410 3.010 . 0 0 "[ . 1]" 1
394 1 22 LYS HA 1 22 LYS HB3 2.799 . 3.778 2.976 2.553 3.027 . 0 0 "[ . 1]" 1
395 1 22 LYS HA 1 22 LYS QG 3.186 . 4.455 2.766 2.422 3.086 . 0 0 "[ . 1]" 1
396 1 22 LYS HA 1 23 CYS H 2.062 . 2.594 2.156 2.131 2.218 . 0 0 "[ . 1]" 1
397 1 22 LYS HA 1 23 CYS HB2 3.621 . 5.260 4.494 4.361 4.614 . 0 0 "[ . 1]" 1
398 1 22 LYS HB2 1 22 LYS QG 2.481 . 3.250 2.318 2.162 2.360 . 0 0 "[ . 1]" 1
399 1 22 LYS HB2 1 23 CYS H 3.086 . 4.276 4.182 4.063 4.271 . 0 0 "[ . 1]" 1
400 1 22 LYS HB3 1 22 LYS QG 2.467 . 3.228 2.269 2.163 2.402 . 0 0 "[ . 1]" 1
401 1 22 LYS QD 1 23 CYS HA 3.884 . 5.770 5.261 4.487 5.986 0.216 9 0 "[ . 1]" 1
402 1 22 LYS QE 1 22 LYS QG 3.586 . 5.193 2.397 2.131 2.788 . 0 0 "[ . 1]" 1
403 1 22 LYS QE 1 24 VAL MG2 3.859 . 5.721 4.214 3.675 5.657 . 0 0 "[ . 1]" 1
404 1 22 LYS QG 1 23 CYS H 3.342 . 4.738 2.992 2.232 4.441 . 0 0 "[ . 1]" 1
405 1 23 CYS H 1 23 CYS HA 2.694 . 3.601 2.873 2.847 2.903 . 0 0 "[ . 1]" 1
406 1 23 CYS H 1 23 CYS HB2 2.404 . 3.126 2.518 2.412 2.611 . 0 0 "[ . 1]" 1
407 1 23 CYS HA 1 23 CYS HB2 2.573 . 3.400 2.668 2.476 3.026 . 0 0 "[ . 1]" 1
408 1 23 CYS HA 1 23 CYS HB3 2.632 . 3.498 2.857 2.463 3.024 . 0 0 "[ . 1]" 1
409 1 23 CYS HA 1 24 VAL H 2.140 . 2.712 2.130 2.100 2.157 . 0 0 "[ . 1]" 1
410 1 23 CYS HA 1 24 VAL HB 3.799 . 5.603 4.663 4.597 4.740 . 0 0 "[ . 1]" 1
411 1 23 CYS HB2 1 24 VAL H 3.565 . 5.153 4.388 4.288 4.459 . 0 0 "[ . 1]" 1
412 1 23 CYS HB3 1 24 VAL H 3.744 . 5.496 4.076 3.744 4.343 . 0 0 "[ . 1]" 1
413 1 24 VAL H 1 24 VAL HB 2.459 . 3.215 2.593 2.532 2.757 . 0 0 "[ . 1]" 1
414 1 24 VAL H 1 24 VAL MG1 3.340 . 4.734 3.828 3.796 3.894 . 0 0 "[ . 1]" 1
415 1 24 VAL H 1 24 VAL MG2 2.613 . 3.466 2.429 2.285 2.663 . 0 0 "[ . 1]" 1
416 1 24 VAL HA 1 24 VAL HB 2.704 . 3.618 3.021 3.010 3.024 . 0 0 "[ . 1]" 1
417 1 24 VAL HA 1 24 VAL MG1 2.630 . 3.495 2.366 2.302 2.419 . 0 0 "[ . 1]" 1
418 1 24 VAL HA 1 25 CYS H 2.014 . 2.521 2.173 2.129 2.208 . 0 0 "[ . 1]" 1
419 1 24 VAL HB 1 24 VAL MG1 2.346 . 3.034 2.130 2.127 2.132 . 0 0 "[ . 1]" 1
420 1 24 VAL HB 1 24 VAL MG2 2.401 . 3.121 2.130 2.128 2.133 . 0 0 "[ . 1]" 1
421 1 24 VAL HB 1 25 CYS H 3.341 . 4.736 4.359 4.184 4.435 . 0 0 "[ . 1]" 1
422 1 24 VAL MG1 1 25 CYS H 2.757 . 3.707 3.221 2.791 3.455 . 0 0 "[ . 1]" 1
423 1 24 VAL MG1 1 26 GLY H 3.047 . 4.208 2.698 2.034 4.097 . 0 0 "[ . 1]" 1
424 1 24 VAL MG2 1 25 CYS H 3.353 . 4.758 4.235 4.125 4.337 . 0 0 "[ . 1]" 1
425 1 25 CYS H 1 25 CYS HA 2.715 . 3.637 2.932 2.913 2.943 . 0 0 "[ . 1]" 1
426 1 25 CYS H 1 25 CYS HB2 2.859 . 3.881 3.677 3.624 3.753 . 0 0 "[ . 1]" 1
427 1 25 CYS H 1 25 CYS HB3 3.054 . 4.220 3.043 2.927 3.160 . 0 0 "[ . 1]" 1
428 1 25 CYS H 1 26 GLY H 2.976 . 4.083 3.502 2.806 4.278 0.195 3 0 "[ . 1]" 1
429 1 25 CYS HA 1 25 CYS HB2 2.626 . 3.488 2.506 2.471 2.554 . 0 0 "[ . 1]" 1
430 1 25 CYS HA 1 25 CYS HB3 2.509 . 3.296 2.394 2.351 2.442 . 0 0 "[ . 1]" 1
431 1 25 CYS HA 1 26 GLY H 2.551 . 3.364 2.461 2.135 2.849 . 0 0 "[ . 1]" 1
432 1 25 CYS HB2 1 26 GLY H 3.223 . 4.521 4.198 3.397 4.456 . 0 0 "[ . 1]" 1
433 1 26 GLY H 1 26 GLY HA2 2.641 . 3.513 2.718 2.321 2.944 . 0 0 "[ . 1]" 1
434 1 26 GLY H 1 26 GLY HA3 2.592 . 3.432 2.611 2.298 2.920 . 0 0 "[ . 1]" 1
435 1 26 GLY HA2 1 27 SER H 3.165 . 4.417 3.162 2.472 3.550 . 0 0 "[ . 1]" 1
436 1 26 GLY HA3 1 27 SER H 3.191 . 4.464 2.934 2.273 3.550 . 0 0 "[ . 1]" 1
437 1 27 SER H 1 27 SER QB 3.934 . 5.869 2.777 2.473 3.416 . 0 0 "[ . 1]" 1
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