NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639737 |
6gwx   |
34295 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gwx
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 565
_Distance_constraint_stats_list.Viol_count 452
_Distance_constraint_stats_list.Viol_total 1514.922
_Distance_constraint_stats_list.Viol_max 0.744
_Distance_constraint_stats_list.Viol_rms 0.0454
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.1676
_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 2 PRO 0.327 0.085 16 0 "[ . 1 . 2]"
1 3 PRO 4.294 0.610 17 1 "[ . 1 . + 2]"
1 4 LYS 3.427 0.213 14 0 "[ . 1 . 2]"
1 5 LYS 4.597 0.734 11 2 "[ . 1+ - 2]"
1 6 PRO 5.774 0.689 8 8 "[- ** *+ 1 **. *2]"
1 7 LYS 0.923 0.695 15 1 "[ . 1 + 2]"
1 8 LYS 0.922 0.156 13 0 "[ . 1 . 2]"
1 9 PRO 20.855 0.547 19 1 "[ . 1 . +2]"
1 10 GLY 0.424 0.283 2 0 "[ . 1 . 2]"
1 11 ASP 4.318 0.228 14 0 "[ . 1 . 2]"
1 12 ASN 1.813 0.190 13 0 "[ . 1 . 2]"
1 13 ALA 10.467 0.613 16 3 "[ . 1 .+- *2]"
1 14 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PRO 0.902 0.244 4 0 "[ . 1 . 2]"
1 16 GLU 4.525 0.338 12 0 "[ . 1 . 2]"
1 17 LYS 4.486 0.322 15 0 "[ . 1 . 2]"
1 18 LEU 8.019 0.613 16 2 "[ . 1 .+- 2]"
1 19 ALA 0.902 0.244 4 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 TYR 5.076 0.525 7 1 "[ . + 1 . 2]"
1 22 GLU 4.763 0.287 7 0 "[ . 1 . 2]"
1 23 LYS 8.289 0.547 19 1 "[ . 1 . +2]"
1 24 GLU 1.234 0.244 6 0 "[ . 1 . 2]"
1 25 LEU 1.820 0.145 17 0 "[ . 1 . 2]"
1 26 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 TYR 14.689 0.734 11 10 "[- ** * 1+ *** * *2]"
1 29 GLU 4.874 0.229 2 0 "[ . 1 . 2]"
1 30 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLU 10.941 0.744 11 11 "[ - **** 1+* **** 2]"
1 32 LEU 2.580 0.145 6 0 "[ . 1 . 2]"
1 33 ALA 0.024 0.024 2 0 "[ . 1 . 2]"
1 34 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
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 2 PRO HA 1 35 TYR QD 3.348 2.110 4.586 3.420 3.228 3.653 . 0 0 "[ . 1 . 2]" 1
2 1 2 PRO HA 1 2 PRO HG2 3.082 2.229 3.935 3.931 3.873 4.020 0.085 16 0 "[ . 1 . 2]" 1
3 1 2 PRO HA 1 3 PRO HD2 2.364 . 3.063 2.219 2.090 2.503 . 0 0 "[ . 1 . 2]" 1
4 1 2 PRO HA 1 3 PRO HD3 2.370 . 3.072 2.195 1.932 2.339 . 0 0 "[ . 1 . 2]" 1
5 1 2 PRO HA 1 3 PRO HG2 3.554 . 5.133 4.347 4.279 4.460 . 0 0 "[ . 1 . 2]" 1
6 1 2 PRO HA 1 3 PRO HG3 3.564 . 5.152 3.804 3.703 3.889 . 0 0 "[ . 1 . 2]" 1
7 1 2 PRO HA 1 3 PRO HG3 3.633 . 5.283 4.091 3.953 4.187 . 0 0 "[ . 1 . 2]" 1
8 1 2 PRO HA 1 35 TYR QD 3.510 2.301 4.719 3.507 3.292 3.780 . 0 0 "[ . 1 . 2]" 1
9 1 2 PRO HA 1 35 TYR QE 3.318 2.279 4.357 3.342 2.766 3.910 . 0 0 "[ . 1 . 2]" 1
10 1 2 PRO QB 1 35 TYR QE 3.385 2.036 4.734 3.519 2.917 4.046 . 0 0 "[ . 1 . 2]" 1
11 1 2 PRO QB 1 3 PRO HD2 3.677 . 5.367 3.362 3.162 3.682 . 0 0 "[ . 1 . 2]" 1
12 1 2 PRO QB 1 3 PRO HD3 3.923 . 5.846 4.025 3.771 4.163 . 0 0 "[ . 1 . 2]" 1
13 1 2 PRO QB 1 3 PRO HD3 3.914 . 5.829 3.918 3.699 4.045 . 0 0 "[ . 1 . 2]" 1
14 1 2 PRO HD2 1 2 PRO HG2 2.790 . 3.763 2.324 2.296 2.345 . 0 0 "[ . 1 . 2]" 1
15 1 2 PRO HD2 1 2 PRO HG3 2.772 . 3.732 2.877 2.674 3.000 . 0 0 "[ . 1 . 2]" 1
16 1 2 PRO HD3 1 2 PRO HG2 2.692 . 3.598 2.825 2.685 3.009 . 0 0 "[ . 1 . 2]" 1
17 1 2 PRO HD3 1 35 TYR QE 3.342 2.308 4.376 3.485 2.859 3.999 . 0 0 "[ . 1 . 2]" 1
18 1 3 PRO HA 1 3 PRO HB3 2.420 . 3.152 2.298 2.258 2.322 . 0 0 "[ . 1 . 2]" 1
19 1 3 PRO HA 1 3 PRO HG3 2.956 . 4.049 3.133 2.884 3.271 . 0 0 "[ . 1 . 2]" 1
20 1 3 PRO HA 1 3 PRO HG3 3.042 . 4.198 3.173 2.914 3.292 . 0 0 "[ . 1 . 2]" 1
21 1 3 PRO HA 1 4 LYS H 2.298 . 2.697 2.212 2.158 2.281 . 0 0 "[ . 1 . 2]" 1
22 1 3 PRO HA 1 4 LYS H 1.859 . 2.291 1.991 1.956 2.044 . 0 0 "[ . 1 . 2]" 1
23 1 3 PRO HB2 1 3 PRO HD2 3.762 . 5.531 3.484 3.070 3.610 . 0 0 "[ . 1 . 2]" 1
24 1 3 PRO HB2 1 5 LYS HB3 3.131 . 4.356 3.500 3.312 3.833 . 0 0 "[ . 1 . 2]" 1
25 1 3 PRO HB2 1 3 PRO HD2 3.805 . 5.615 3.608 3.101 3.741 . 0 0 "[ . 1 . 2]" 1
26 1 3 PRO HB2 1 3 PRO HD3 4.086 . 6.173 3.878 3.822 3.943 . 0 0 "[ . 1 . 2]" 1
27 1 3 PRO HB2 1 4 LYS H 3.198 . 4.476 3.209 2.988 3.457 . 0 0 "[ . 1 . 2]" 1
28 1 3 PRO HB2 1 4 LYS H 3.180 . 4.444 3.193 2.973 3.421 . 0 0 "[ . 1 . 2]" 1
29 1 3 PRO HB2 1 28 TYR QD 2.869 2.044 3.694 2.427 2.130 2.578 . 0 0 "[ . 1 . 2]" 1
30 1 3 PRO HB2 1 28 TYR QE 3.035 2.167 3.903 2.864 2.091 3.334 0.076 8 0 "[ . 1 . 2]" 1
31 1 3 PRO HB2 1 32 LEU H 4.041 2.646 5.436 4.709 4.401 5.500 0.064 15 0 "[ . 1 . 2]" 1
32 1 3 PRO HB3 1 3 PRO HD2 3.961 2.900 5.022 3.920 3.884 3.964 . 0 0 "[ . 1 . 2]" 1
33 1 3 PRO HB3 1 3 PRO HD3 3.692 . 5.396 3.284 3.061 3.934 . 0 0 "[ . 1 . 2]" 1
34 1 3 PRO HB3 1 4 LYS H 3.213 . 4.504 3.729 3.291 3.917 . 0 0 "[ . 1 . 2]" 1
35 1 3 PRO HB3 1 35 TYR H 4.749 . 7.569 4.213 3.663 4.981 . 0 0 "[ . 1 . 2]" 1
36 1 3 PRO HB3 1 28 TYR QE 3.519 . 5.067 4.509 3.786 4.915 . 0 0 "[ . 1 . 2]" 1
37 1 3 PRO HD2 1 3 PRO HG3 2.540 . 3.347 2.797 2.730 2.962 . 0 0 "[ . 1 . 2]" 1
38 1 3 PRO HD2 1 28 TYR QE 3.320 2.024 4.616 4.337 3.728 5.226 0.610 17 1 "[ . 1 . + 2]" 1
39 1 3 PRO HD2 1 32 LEU HA 4.005 2.800 5.210 4.315 3.469 4.774 . 0 0 "[ . 1 . 2]" 1
40 1 3 PRO HD2 1 35 TYR QE 3.496 . 5.023 3.870 3.506 4.153 . 0 0 "[ . 1 . 2]" 1
41 1 3 PRO HD3 1 3 PRO HG2 2.756 . 3.706 2.924 2.744 2.980 . 0 0 "[ . 1 . 2]" 1
42 1 3 PRO HD3 1 3 PRO HG3 3.205 . 4.489 2.264 2.238 2.288 . 0 0 "[ . 1 . 2]" 1
43 1 3 PRO HD3 1 28 TYR QE 3.096 . 4.294 3.383 3.198 3.640 . 0 0 "[ . 1 . 2]" 1
44 1 3 PRO QG 1 32 LEU H 4.212 2.994 5.430 3.561 3.024 3.977 . 0 0 "[ . 1 . 2]" 1
45 1 3 PRO HG2 1 28 TYR HE1 4.023 2.643 5.403 3.626 2.682 5.233 . 0 0 "[ . 1 . 2]" 1
46 1 3 PRO HG2 1 32 LEU HA 4.026 2.290 5.762 3.214 2.386 3.737 . 0 0 "[ . 1 . 2]" 1
47 1 3 PRO HG3 1 5 LYS H 2.979 . 4.088 3.367 2.902 3.757 . 0 0 "[ . 1 . 2]" 1
48 1 3 PRO HG3 1 28 TYR QD 3.510 . 5.050 4.236 4.057 4.386 . 0 0 "[ . 1 . 2]" 1
49 1 3 PRO HG3 1 28 TYR QD 4.005 2.956 5.054 4.739 4.436 5.103 0.049 12 0 "[ . 1 . 2]" 1
50 1 3 PRO HG3 1 28 TYR QE 3.304 2.176 4.432 4.504 4.054 4.908 0.476 12 0 "[ . 1 . 2]" 1
51 1 3 PRO HG3 1 32 LEU HA 3.839 2.360 5.318 3.070 2.445 3.984 . 0 0 "[ . 1 . 2]" 1
52 1 4 LYS H 1 4 LYS HB3 2.112 . 2.670 2.304 2.169 2.468 . 0 0 "[ . 1 . 2]" 1
53 1 4 LYS H 1 28 TYR QD 3.695 2.589 4.801 3.801 3.455 4.261 . 0 0 "[ . 1 . 2]" 1
54 1 4 LYS H 1 28 TYR QE 4.136 2.998 5.274 4.222 3.869 4.500 . 0 0 "[ . 1 . 2]" 1
55 1 4 LYS HA 1 4 LYS QB 2.498 . 3.158 2.337 2.184 2.419 . 0 0 "[ . 1 . 2]" 1
56 1 4 LYS HA 1 5 LYS H 2.867 2.333 3.401 2.173 2.120 2.267 0.213 14 0 "[ . 1 . 2]" 1
57 1 4 LYS QB 1 4 LYS QE 2.965 2.132 3.798 3.443 2.093 3.860 0.062 20 0 "[ . 1 . 2]" 1
58 1 4 LYS QB 1 4 LYS QE 2.835 . 3.852 3.063 2.083 3.361 . 0 0 "[ . 1 . 2]" 1
59 1 4 LYS QB 1 5 LYS H 3.538 2.227 4.849 3.372 2.903 3.768 . 0 0 "[ . 1 . 2]" 1
60 1 5 LYS H 1 5 LYS HA 2.842 . 3.851 2.885 2.833 2.916 . 0 0 "[ . 1 . 2]" 1
61 1 5 LYS H 1 5 LYS HB2 2.591 . 3.430 2.657 2.469 2.762 . 0 0 "[ . 1 . 2]" 1
62 1 5 LYS H 1 5 LYS HB3 2.632 . 3.498 2.504 2.381 2.606 . 0 0 "[ . 1 . 2]" 1
63 1 5 LYS H 1 5 LYS QG 4.313 2.987 5.639 3.998 3.965 4.031 . 0 0 "[ . 1 . 2]" 1
64 1 5 LYS H 1 28 TYR HB2 3.299 . 4.659 3.866 3.828 3.905 . 0 0 "[ . 1 . 2]" 1
65 1 5 LYS H 1 28 TYR QD 2.867 . 3.756 3.012 2.931 3.106 . 0 0 "[ . 1 . 2]" 1
66 1 5 LYS H 1 28 TYR QE 4.023 2.559 4.531 3.414 3.201 3.546 . 0 0 "[ . 1 . 2]" 1
67 1 5 LYS HA 1 5 LYS HB2 2.858 . 3.879 2.484 2.424 2.545 . 0 0 "[ . 1 . 2]" 1
68 1 5 LYS HA 1 5 LYS HB3 3.277 2.235 4.319 3.031 3.027 3.036 . 0 0 "[ . 1 . 2]" 1
69 1 5 LYS HA 1 5 LYS QG 2.967 . 4.067 2.501 2.395 2.930 . 0 0 "[ . 1 . 2]" 1
70 1 5 LYS HA 1 6 PRO HD2 3.193 . 4.468 2.285 1.911 2.853 0.007 18 0 "[ . 1 . 2]" 1
71 1 5 LYS HA 1 28 TYR QD 2.784 . 3.753 2.957 2.766 3.182 . 0 0 "[ . 1 . 2]" 1
72 1 5 LYS HA 1 28 TYR QE 3.809 2.751 4.867 3.420 3.220 3.727 . 0 0 "[ . 1 . 2]" 1
73 1 5 LYS HB2 1 5 LYS QG 2.370 . 3.072 2.337 2.288 2.376 . 0 0 "[ . 1 . 2]" 1
74 1 5 LYS HB2 1 28 TYR QE 2.970 . 4.072 3.032 2.815 3.508 . 0 0 "[ . 1 . 2]" 1
75 1 5 LYS HB3 1 28 TYR QD 4.734 2.991 6.477 4.803 4.619 5.082 . 0 0 "[ . 1 . 2]" 1
76 1 5 LYS HB3 1 28 TYR QE 3.199 . 4.479 3.421 3.120 3.644 . 0 0 "[ . 1 . 2]" 1
77 1 5 LYS QD 1 5 LYS HE3 2.217 . 2.831 1.894 1.851 1.961 . 0 0 "[ . 1 . 2]" 1
78 1 5 LYS QD 1 5 LYS HE2 2.881 . 3.918 2.166 1.988 2.342 . 0 0 "[ . 1 . 2]" 1
79 1 5 LYS QD 1 28 TYR QD 4.413 2.957 5.869 4.192 2.903 4.650 0.054 18 0 "[ . 1 . 2]" 1
80 1 5 LYS HD2 1 28 TYR QE 3.344 2.259 4.429 3.785 2.953 5.163 0.734 11 2 "[ . 1+ - 2]" 1
81 1 5 LYS HE2 1 8 LYS H 4.166 . 6.336 4.022 3.674 4.284 . 0 0 "[ . 1 . 2]" 1
82 1 5 LYS QG 1 28 TYR QD 3.429 . 4.899 3.555 3.175 4.779 . 0 0 "[ . 1 . 2]" 1
83 1 5 LYS QG 1 28 TYR QE 3.324 . 4.705 3.491 3.067 4.298 . 0 0 "[ . 1 . 2]" 1
84 1 6 PRO HA 1 6 PRO HB3 2.259 . 2.897 2.282 2.261 2.309 . 0 0 "[ . 1 . 2]" 1
85 1 6 PRO HA 1 6 PRO QG 3.113 . 4.324 3.372 3.000 3.508 . 0 0 "[ . 1 . 2]" 1
86 1 6 PRO HA 1 7 LYS H 2.008 . 2.512 2.261 2.184 2.323 . 0 0 "[ . 1 . 2]" 1
87 1 6 PRO HB2 1 7 LYS H 2.982 . 4.093 3.109 2.890 3.419 . 0 0 "[ . 1 . 2]" 1
88 1 6 PRO HB2 1 21 TYR QD 2.557 . 3.374 2.279 2.116 2.555 . 0 0 "[ . 1 . 2]" 1
89 1 6 PRO HB2 1 21 TYR QE 3.170 . 4.426 2.717 1.934 3.354 . 0 0 "[ . 1 . 2]" 1
90 1 6 PRO HB3 1 7 LYS H 3.156 . 4.401 3.447 3.126 3.785 . 0 0 "[ . 1 . 2]" 1
91 1 6 PRO HB3 1 21 TYR QD 3.263 . 4.594 3.857 3.471 4.245 . 0 0 "[ . 1 . 2]" 1
92 1 6 PRO HB3 1 21 TYR QD 3.328 2.105 4.551 3.054 2.842 3.549 . 0 0 "[ . 1 . 2]" 1
93 1 6 PRO HD3 1 28 TYR QD 3.069 2.225 3.913 3.587 3.051 4.067 0.154 19 0 "[ . 1 . 2]" 1
94 1 6 PRO HD3 1 28 TYR QE 3.811 2.758 4.864 4.980 4.355 5.553 0.689 8 7 "[- ** + 1 **. *2]" 1
95 1 6 PRO QG 1 21 TYR QE 3.439 . 4.917 2.773 2.171 3.636 . 0 0 "[ . 1 . 2]" 1
96 1 6 PRO QG 1 25 LEU HA 3.352 2.110 4.594 3.015 2.144 3.987 . 0 0 "[ . 1 . 2]" 1
97 1 6 PRO HG2 1 24 GLU H 3.424 . 4.889 3.089 2.616 3.355 . 0 0 "[ . 1 . 2]" 1
98 1 6 PRO HG2 1 21 TYR H 3.942 . 5.885 4.770 4.644 4.877 . 0 0 "[ . 1 . 2]" 1
99 1 6 PRO HG2 1 24 GLU H 3.253 . 4.575 3.364 3.205 3.567 . 0 0 "[ . 1 . 2]" 1
100 1 6 PRO HG2 1 21 TYR QD 2.895 . 3.943 3.236 2.830 4.063 0.120 7 0 "[ . 1 . 2]" 1
101 1 6 PRO HG2 1 21 TYR QD 2.805 . 3.720 3.332 2.891 4.245 0.525 7 1 "[ . + 1 . 2]" 1
102 1 7 LYS H 1 7 LYS HA 2.860 . 3.882 2.861 2.768 2.901 . 0 0 "[ . 1 . 2]" 1
103 1 7 LYS H 1 7 LYS HB2 2.229 . 2.850 2.493 2.364 3.545 0.695 15 1 "[ . 1 + 2]" 1
104 1 7 LYS H 1 7 LYS QD 3.418 . 4.878 3.737 3.423 3.865 . 0 0 "[ . 1 . 2]" 1
105 1 7 LYS H 1 7 LYS HD3 3.593 . 5.206 4.577 3.674 4.861 . 0 0 "[ . 1 . 2]" 1
106 1 7 LYS H 1 7 LYS HG3 3.278 2.235 4.321 2.511 2.127 3.735 0.108 19 0 "[ . 1 . 2]" 1
107 1 7 LYS HA 1 7 LYS QB 2.536 . 3.218 2.366 2.180 2.412 . 0 0 "[ . 1 . 2]" 1
108 1 7 LYS HA 1 7 LYS QB 2.879 2.048 3.710 2.208 2.088 2.244 . 0 0 "[ . 1 . 2]" 1
109 1 7 LYS HA 1 8 LYS H 2.063 . 2.595 2.136 2.093 2.180 . 0 0 "[ . 1 . 2]" 1
110 1 7 LYS QB 1 8 LYS H 3.183 2.117 4.249 3.240 3.021 3.468 . 0 0 "[ . 1 . 2]" 1
111 1 7 LYS QG 1 8 LYS H 3.773 . 5.553 3.827 3.702 4.049 . 0 0 "[ . 1 . 2]" 1
112 1 7 LYS HG3 1 8 LYS H 3.651 . 5.317 3.788 3.456 4.020 . 0 0 "[ . 1 . 2]" 1
113 1 8 LYS H 1 8 LYS HA 2.775 . 3.737 2.865 2.822 2.897 . 0 0 "[ . 1 . 2]" 1
114 1 8 LYS H 1 8 LYS HB2 2.601 . 3.447 2.644 2.523 2.832 . 0 0 "[ . 1 . 2]" 1
115 1 8 LYS H 1 8 LYS QB 2.632 . 3.498 2.274 2.230 2.337 . 0 0 "[ . 1 . 2]" 1
116 1 8 LYS H 1 8 LYS HB3 2.632 . 3.498 2.487 2.394 2.596 . 0 0 "[ . 1 . 2]" 1
117 1 8 LYS H 1 8 LYS HG2 3.977 2.900 5.054 4.422 4.316 4.491 . 0 0 "[ . 1 . 2]" 1
118 1 8 LYS H 1 8 LYS HG2 3.811 . 5.627 3.922 3.513 4.238 . 0 0 "[ . 1 . 2]" 1
119 1 8 LYS H 1 8 LYS HG3 4.562 3.500 5.624 4.529 4.474 4.601 . 0 0 "[ . 1 . 2]" 1
120 1 8 LYS H 1 9 PRO HD2 4.648 3.848 5.448 5.141 4.992 5.220 . 0 0 "[ . 1 . 2]" 1
121 1 8 LYS H 1 21 TYR QD 4.162 . 6.328 4.715 4.339 5.019 . 0 0 "[ . 1 . 2]" 1
122 1 8 LYS HA 1 8 LYS HB2 2.874 . 3.906 2.470 2.423 2.516 . 0 0 "[ . 1 . 2]" 1
123 1 8 LYS HA 1 8 LYS HB3 2.916 . 3.979 3.029 3.026 3.034 . 0 0 "[ . 1 . 2]" 1
124 1 8 LYS HA 1 8 LYS HG2 3.125 . 4.345 3.096 2.934 3.221 . 0 0 "[ . 1 . 2]" 1
125 1 8 LYS HA 1 8 LYS HG3 2.970 . 4.073 2.635 2.538 2.720 . 0 0 "[ . 1 . 2]" 1
126 1 8 LYS HA 1 9 PRO HD2 2.443 . 3.189 2.409 2.236 2.499 . 0 0 "[ . 1 . 2]" 1
127 1 8 LYS HA 1 9 PRO HD3 2.228 . 2.848 2.008 1.945 2.143 . 0 0 "[ . 1 . 2]" 1
128 1 8 LYS HA 1 21 TYR QD 3.060 2.038 4.082 3.150 2.835 3.428 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS HA 1 21 TYR QE 3.346 . 4.745 3.319 2.965 3.673 . 0 0 "[ . 1 . 2]" 1
130 1 8 LYS QB 1 9 PRO HD2 4.149 . 6.300 3.880 3.732 3.998 . 0 0 "[ . 1 . 2]" 1
131 1 8 LYS QB 1 21 TYR QE 3.975 . 5.950 2.795 2.568 3.254 . 0 0 "[ . 1 . 2]" 1
132 1 8 LYS HB3 1 8 LYS HG3 2.321 . 2.994 2.241 2.129 2.335 . 0 0 "[ . 1 . 2]" 1
133 1 8 LYS HB3 1 9 PRO HD2 3.728 . 5.465 4.304 4.076 4.466 . 0 0 "[ . 1 . 2]" 1
134 1 8 LYS HB3 1 8 LYS HG3 2.534 . 3.336 3.014 3.007 3.018 . 0 0 "[ . 1 . 2]" 1
135 1 8 LYS HB3 1 9 PRO HD2 4.165 2.996 6.334 4.717 4.498 4.856 . 0 0 "[ . 1 . 2]" 1
136 1 8 LYS HB3 1 21 TYR QD 3.158 . 4.404 3.713 3.491 3.874 . 0 0 "[ . 1 . 2]" 1
137 1 8 LYS QD 1 8 LYS QE 2.290 . 2.945 2.022 2.003 2.095 . 0 0 "[ . 1 . 2]" 1
138 1 8 LYS QE 1 8 LYS HG3 3.237 . 4.547 2.831 2.431 3.525 . 0 0 "[ . 1 . 2]" 1
139 1 8 LYS HE3 1 8 LYS HG2 3.611 2.581 4.641 3.126 2.425 4.248 0.156 13 0 "[ . 1 . 2]" 1
140 1 8 LYS HE3 1 8 LYS HG3 3.364 2.493 4.235 3.390 2.512 3.773 . 0 0 "[ . 1 . 2]" 1
141 1 8 LYS HG2 1 9 PRO HD2 3.310 . 4.680 3.331 2.803 3.611 . 0 0 "[ . 1 . 2]" 1
142 1 8 LYS HG3 1 9 PRO HD2 3.113 . 4.324 3.015 2.761 3.293 . 0 0 "[ . 1 . 2]" 1
143 1 9 PRO HA 1 9 PRO HB3 2.458 . 3.213 2.295 2.276 2.326 . 0 0 "[ . 1 . 2]" 1
144 1 9 PRO HA 1 9 PRO HG2 2.842 2.034 3.650 3.977 3.894 4.043 0.393 1 0 "[ . 1 . 2]" 1
145 1 9 PRO HA 1 10 GLY H 2.214 . 2.827 2.214 2.130 2.334 . 0 0 "[ . 1 . 2]" 1
146 1 9 PRO HA 1 10 GLY HA2 3.879 2.998 4.760 4.397 4.296 4.555 . 0 0 "[ . 1 . 2]" 1
147 1 9 PRO HA 1 10 GLY HA2 3.901 . 5.804 3.957 3.827 4.123 . 0 0 "[ . 1 . 2]" 1
148 1 9 PRO HA 1 10 GLY HA3 4.269 3.391 5.147 4.390 4.325 4.458 . 0 0 "[ . 1 . 2]" 1
149 1 9 PRO HA 1 10 GLY HA3 3.925 . 5.851 3.921 3.820 4.016 . 0 0 "[ . 1 . 2]" 1
150 1 9 PRO HA 1 11 ASP H 4.069 2.983 5.155 2.844 2.777 2.893 0.206 7 0 "[ . 1 . 2]" 1
151 1 9 PRO HB2 1 9 PRO HD2 2.842 2.096 3.588 3.137 2.962 3.920 0.332 7 0 "[ . 1 . 2]" 1
152 1 9 PRO HB2 1 13 ALA MB 2.118 . 2.679 2.284 1.886 2.497 . 0 0 "[ . 1 . 2]" 1
153 1 9 PRO HB2 1 13 ALA MB 2.822 2.311 3.333 1.951 1.764 2.021 0.547 19 1 "[ . 1 . +2]" 1
154 1 9 PRO HB2 1 18 LEU MD1 2.819 2.406 3.232 2.278 2.085 2.381 0.321 9 0 "[ . 1 . 2]" 1
155 1 9 PRO HB2 1 18 LEU MD2 2.225 . 2.844 2.317 2.093 2.669 . 0 0 "[ . 1 . 2]" 1
156 1 9 PRO HB3 1 9 PRO HD2 3.792 . 5.589 3.898 3.883 3.915 . 0 0 "[ . 1 . 2]" 1
157 1 9 PRO HB3 1 9 PRO HG2 2.154 . 2.734 2.705 2.637 2.957 0.223 7 0 "[ . 1 . 2]" 1
158 1 9 PRO HB3 1 10 GLY H 4.001 2.969 5.033 3.615 3.004 4.074 . 0 0 "[ . 1 . 2]" 1
159 1 9 PRO HB3 1 13 ALA MB 2.814 2.024 3.604 2.374 2.002 2.849 0.022 9 0 "[ . 1 . 2]" 1
160 1 9 PRO HB3 1 17 LYS HG2 3.389 2.885 3.893 3.179 2.563 3.577 0.322 15 0 "[ . 1 . 2]" 1
161 1 9 PRO HD2 1 21 TYR QD 3.364 2.266 4.462 3.515 3.207 3.768 . 0 0 "[ . 1 . 2]" 1
162 1 9 PRO HD3 1 21 TYR QD 3.036 2.030 4.042 3.096 2.855 3.387 . 0 0 "[ . 1 . 2]" 1
163 1 10 GLY H 1 10 GLY HA2 2.631 . 3.496 2.910 2.781 2.951 . 0 0 "[ . 1 . 2]" 1
164 1 10 GLY H 1 10 GLY HA3 2.726 . 3.655 2.470 2.306 2.826 . 0 0 "[ . 1 . 2]" 1
165 1 10 GLY H 1 13 ALA MB 3.190 . 4.462 3.413 2.547 4.745 0.283 2 0 "[ . 1 . 2]" 1
166 1 10 GLY HA2 1 11 ASP H 3.037 . 4.190 3.250 2.601 3.556 . 0 0 "[ . 1 . 2]" 1
167 1 10 GLY HA2 1 13 ALA MB 3.295 . 4.652 2.877 2.403 2.999 . 0 0 "[ . 1 . 2]" 1
168 1 10 GLY HA3 1 11 ASP H 2.799 . 3.778 2.579 2.155 3.389 . 0 0 "[ . 1 . 2]" 1
169 1 11 ASP H 1 11 ASP HA 2.919 . 3.984 2.888 2.826 2.942 . 0 0 "[ . 1 . 2]" 1
170 1 11 ASP H 1 11 ASP HB2 3.139 . 4.371 2.877 2.416 3.700 . 0 0 "[ . 1 . 2]" 1
171 1 11 ASP H 1 11 ASP HB3 2.859 . 3.881 2.885 2.427 3.625 . 0 0 "[ . 1 . 2]" 1
172 1 11 ASP HA 1 11 ASP HB2 2.358 . 3.053 2.616 2.358 3.029 . 0 0 "[ . 1 . 2]" 1
173 1 11 ASP HA 1 11 ASP HB3 2.785 . 3.754 2.755 2.440 3.030 . 0 0 "[ . 1 . 2]" 1
174 1 11 ASP HA 1 12 ASN H 2.884 2.295 3.473 2.877 2.105 3.556 0.190 13 0 "[ . 1 . 2]" 1
175 1 11 ASP HA 1 12 ASN HA 5.032 3.867 6.197 4.540 4.315 4.730 . 0 0 "[ . 1 . 2]" 1
176 1 11 ASP HA 1 13 ALA H 4.002 2.289 5.715 3.991 3.235 5.943 0.228 14 0 "[ . 1 . 2]" 1
177 1 12 ASN H 1 12 ASN HA 2.782 . 3.750 2.620 2.269 2.941 . 0 0 "[ . 1 . 2]" 1
178 1 12 ASN H 1 12 ASN QB 3.200 2.320 4.080 2.839 2.386 3.348 . 0 0 "[ . 1 . 2]" 1
179 1 12 ASN H 1 13 ALA H 3.070 . 4.248 2.914 2.461 3.549 . 0 0 "[ . 1 . 2]" 1
180 1 12 ASN HA 1 12 ASN QB 2.239 . 2.865 2.343 2.180 2.453 . 0 0 "[ . 1 . 2]" 1
181 1 12 ASN HA 1 12 ASN HB3 2.515 . 3.128 2.611 2.392 3.030 . 0 0 "[ . 1 . 2]" 1
182 1 12 ASN HA 1 13 ALA H 2.689 . 3.593 2.781 2.234 3.372 . 0 0 "[ . 1 . 2]" 1
183 1 12 ASN QB 1 12 ASN HD21 2.515 . 3.306 2.327 2.164 2.784 . 0 0 "[ . 1 . 2]" 1
184 1 12 ASN QB 1 12 ASN HD22 3.610 . 5.239 3.313 3.213 3.477 . 0 0 "[ . 1 . 2]" 1
185 1 12 ASN QB 1 13 ALA H 4.085 3.067 5.103 3.871 3.541 4.054 . 0 0 "[ . 1 . 2]" 1
186 1 12 ASN HB3 1 12 ASN HD21 2.576 . 3.405 2.819 2.252 3.507 0.102 7 0 "[ . 1 . 2]" 1
187 1 12 ASN HB3 1 12 ASN HD22 3.695 2.689 4.701 3.749 3.490 4.072 . 0 0 "[ . 1 . 2]" 1
188 1 13 ALA H 1 13 ALA HA 2.611 . 3.463 2.907 2.858 2.941 . 0 0 "[ . 1 . 2]" 1
189 1 13 ALA H 1 13 ALA MB 2.661 2.181 3.141 2.534 2.259 2.798 . 0 0 "[ . 1 . 2]" 1
190 1 13 ALA H 1 13 ALA MB 1.901 . 2.353 2.093 1.998 2.160 . 0 0 "[ . 1 . 2]" 1
191 1 13 ALA HA 1 13 ALA MB 1.875 . 2.314 2.124 2.119 2.129 . 0 0 "[ . 1 . 2]" 1
192 1 13 ALA HA 1 14 THR H 2.074 . 2.612 2.270 2.136 2.494 . 0 0 "[ . 1 . 2]" 1
193 1 13 ALA HA 1 14 THR HA 3.778 2.694 4.862 4.334 4.284 4.463 . 0 0 "[ . 1 . 2]" 1
194 1 13 ALA MB 1 14 THR H 2.747 . 3.690 2.693 2.215 3.615 . 0 0 "[ . 1 . 2]" 1
195 1 13 ALA MB 1 17 LYS H 3.747 . 5.502 3.955 3.790 4.329 . 0 0 "[ . 1 . 2]" 1
196 1 13 ALA MB 1 17 LYS H 3.530 . 5.087 4.205 3.954 4.786 . 0 0 "[ . 1 . 2]" 1
197 1 13 ALA MB 1 18 LEU H 3.511 2.501 4.521 3.651 3.502 3.924 . 0 0 "[ . 1 . 2]" 1
198 1 13 ALA MB 1 18 LEU MD1 2.865 2.279 3.451 3.048 2.900 3.123 . 0 0 "[ . 1 . 2]" 1
199 1 13 ALA MB 1 18 LEU MD2 2.897 2.493 3.301 2.419 1.880 2.720 0.613 16 2 "[ . 1 .+- 2]" 1
200 1 14 THR H 1 14 THR HA 2.589 . 3.427 2.885 2.856 2.925 . 0 0 "[ . 1 . 2]" 1
201 1 14 THR H 1 14 THR HB 3.395 2.354 4.436 3.602 3.544 3.662 . 0 0 "[ . 1 . 2]" 1
202 1 14 THR H 1 14 THR MG 2.367 . 2.850 2.479 2.335 2.616 . 0 0 "[ . 1 . 2]" 1
203 1 14 THR H 1 14 THR MG 2.502 . 3.054 2.232 2.153 2.320 . 0 0 "[ . 1 . 2]" 1
204 1 14 THR H 1 16 GLU HB3 3.742 . 5.492 4.155 4.019 4.321 . 0 0 "[ . 1 . 2]" 1
205 1 14 THR H 1 17 LYS HB2 2.688 . 3.591 3.109 2.911 3.370 . 0 0 "[ . 1 . 2]" 1
206 1 14 THR H 1 17 LYS HB3 3.052 . 4.216 2.928 2.596 3.400 . 0 0 "[ . 1 . 2]" 1
207 1 14 THR HA 1 14 THR HB 2.336 . 3.018 2.499 2.470 2.558 . 0 0 "[ . 1 . 2]" 1
208 1 14 THR HA 1 14 THR MG 1.920 . 2.381 2.296 2.249 2.327 . 0 0 "[ . 1 . 2]" 1
209 1 14 THR HA 1 15 PRO HD2 2.417 2.326 3.147 2.787 2.642 2.882 . 0 0 "[ . 1 . 2]" 1
210 1 14 THR HA 1 15 PRO HD3 2.253 . 2.780 2.071 2.030 2.124 . 0 0 "[ . 1 . 2]" 1
211 1 14 THR HA 1 15 PRO HG2 4.432 3.377 5.487 4.620 4.544 4.667 . 0 0 "[ . 1 . 2]" 1
212 1 14 THR HA 1 16 GLU H 3.616 . 5.250 4.101 3.983 4.242 . 0 0 "[ . 1 . 2]" 1
213 1 14 THR HB 1 14 THR MG 1.835 . 2.256 2.128 2.126 2.131 . 0 0 "[ . 1 . 2]" 1
214 1 14 THR HB 1 15 PRO HD2 2.554 . 3.370 2.329 2.156 2.517 . 0 0 "[ . 1 . 2]" 1
215 1 14 THR HB 1 15 PRO HD3 2.759 . 3.604 3.282 3.165 3.488 . 0 0 "[ . 1 . 2]" 1
216 1 14 THR HB 1 16 GLU H 2.661 . 3.546 2.579 2.464 2.695 . 0 0 "[ . 1 . 2]" 1
217 1 14 THR HB 1 17 LYS H 3.751 2.693 4.809 3.578 3.351 3.765 . 0 0 "[ . 1 . 2]" 1
218 1 14 THR MG 1 15 PRO QD 3.039 . 4.193 3.069 2.874 3.190 . 0 0 "[ . 1 . 2]" 1
219 1 14 THR MG 1 15 PRO QD 2.933 . 4.008 2.711 2.621 2.759 . 0 0 "[ . 1 . 2]" 1
220 1 14 THR MG 1 16 GLU H 4.054 2.885 5.221 4.203 4.097 4.315 . 0 0 "[ . 1 . 2]" 1
221 1 15 PRO HA 1 15 PRO HB3 2.604 . 3.452 2.317 2.312 2.321 . 0 0 "[ . 1 . 2]" 1
222 1 15 PRO HA 1 15 PRO HD2 3.743 . 5.494 3.925 3.919 3.931 . 0 0 "[ . 1 . 2]" 1
223 1 15 PRO HA 1 15 PRO QD 3.442 . 4.923 3.366 3.343 3.389 . 0 0 "[ . 1 . 2]" 1
224 1 15 PRO HA 1 15 PRO HG2 3.512 . 5.054 3.901 3.890 3.914 . 0 0 "[ . 1 . 2]" 1
225 1 15 PRO HA 1 16 GLU H 3.363 . 4.777 3.515 3.478 3.546 . 0 0 "[ . 1 . 2]" 1
226 1 15 PRO HA 1 16 GLU HB3 2.965 . 4.064 4.080 3.947 4.308 0.244 4 0 "[ . 1 . 2]" 1
227 1 15 PRO HA 1 18 LEU HB2 2.373 . 3.077 2.326 2.153 2.543 . 0 0 "[ . 1 . 2]" 1
228 1 15 PRO HA 1 18 LEU H 2.975 . 4.081 2.994 2.924 3.055 . 0 0 "[ . 1 . 2]" 1
229 1 15 PRO HA 1 18 LEU MD2 2.659 2.021 3.297 2.647 2.406 2.918 . 0 0 "[ . 1 . 2]" 1
230 1 15 PRO HB2 1 15 PRO HD2 2.827 . 3.826 2.906 2.883 2.936 . 0 0 "[ . 1 . 2]" 1
231 1 15 PRO HB2 1 15 PRO HG2 2.240 . 2.867 2.329 2.323 2.332 . 0 0 "[ . 1 . 2]" 1
232 1 15 PRO HB3 1 15 PRO QD 3.902 2.899 4.905 3.529 3.526 3.534 . 0 0 "[ . 1 . 2]" 1
233 1 15 PRO HB3 1 15 PRO QD 3.717 . 5.444 3.409 3.386 3.430 . 0 0 "[ . 1 . 2]" 1
234 1 15 PRO HB3 1 15 PRO HG3 1.954 . 2.431 2.200 2.090 2.240 . 0 0 "[ . 1 . 2]" 1
235 1 15 PRO QD 1 15 PRO HG2 2.652 . 3.531 2.205 2.201 2.209 . 0 0 "[ . 1 . 2]" 1
236 1 15 PRO HD2 1 15 PRO HG2 2.656 . 3.538 2.337 2.329 2.345 . 0 0 "[ . 1 . 2]" 1
237 1 15 PRO HD2 1 16 GLU H 2.974 . 4.080 2.806 2.709 2.900 . 0 0 "[ . 1 . 2]" 1
238 1 15 PRO HD3 1 15 PRO HG2 3.000 . 4.125 2.707 2.699 2.716 . 0 0 "[ . 1 . 2]" 1
239 1 15 PRO HD3 1 18 LEU MD2 2.823 . 3.819 3.644 3.598 3.688 . 0 0 "[ . 1 . 2]" 1
240 1 15 PRO HG2 1 16 GLU H 3.847 2.797 4.897 4.184 4.124 4.275 . 0 0 "[ . 1 . 2]" 1
241 1 16 GLU H 1 16 GLU HA 2.553 . 3.368 2.815 2.806 2.829 . 0 0 "[ . 1 . 2]" 1
242 1 16 GLU H 1 16 GLU HB2 2.895 . 3.942 2.510 2.398 2.622 . 0 0 "[ . 1 . 2]" 1
243 1 16 GLU H 1 16 GLU HB3 2.486 . 3.258 2.796 2.467 3.596 0.338 12 0 "[ . 1 . 2]" 1
244 1 16 GLU H 1 16 GLU HG2 3.909 . 5.819 4.096 2.179 4.613 . 0 0 "[ . 1 . 2]" 1
245 1 16 GLU H 1 16 GLU HG3 3.385 2.344 4.426 4.095 2.092 4.513 0.252 20 0 "[ . 1 . 2]" 1
246 1 16 GLU H 1 17 LYS H 2.537 . 3.341 2.611 2.565 2.642 . 0 0 "[ . 1 . 2]" 1
247 1 16 GLU HA 1 16 GLU HB2 2.658 . 3.541 2.609 2.429 3.026 . 0 0 "[ . 1 . 2]" 1
248 1 16 GLU HA 1 16 GLU HB3 2.234 . 2.858 2.317 2.156 2.378 . 0 0 "[ . 1 . 2]" 1
249 1 16 GLU HA 1 16 GLU HG2 2.829 . 3.693 3.175 2.570 3.774 0.081 7 0 "[ . 1 . 2]" 1
250 1 16 GLU HA 1 16 GLU HG3 2.860 . 3.882 2.816 2.530 3.729 . 0 0 "[ . 1 . 2]" 1
251 1 16 GLU HA 1 17 LYS H 3.260 . 4.588 3.508 3.486 3.531 . 0 0 "[ . 1 . 2]" 1
252 1 16 GLU HA 1 17 LYS H 2.843 . 3.853 2.754 2.711 2.799 . 0 0 "[ . 1 . 2]" 1
253 1 16 GLU HA 1 19 ALA H 2.581 . 3.414 2.867 2.784 2.920 . 0 0 "[ . 1 . 2]" 1
254 1 16 GLU HA 1 19 ALA MB 2.815 2.357 3.273 2.601 2.405 2.910 . 0 0 "[ . 1 . 2]" 1
255 1 16 GLU HB2 1 16 GLU HG2 2.578 . 3.409 2.840 2.397 3.007 . 0 0 "[ . 1 . 2]" 1
256 1 16 GLU HB2 1 16 GLU HG3 2.996 . 4.118 2.541 2.387 3.008 . 0 0 "[ . 1 . 2]" 1
257 1 16 GLU HB2 1 17 LYS H 4.045 2.974 5.116 3.667 2.728 4.049 0.246 5 0 "[ . 1 . 2]" 1
258 1 16 GLU HB3 1 16 GLU HG2 2.461 . 3.218 2.492 2.351 3.007 . 0 0 "[ . 1 . 2]" 1
259 1 16 GLU HB3 1 17 LYS H 3.108 . 4.315 3.032 2.678 3.909 . 0 0 "[ . 1 . 2]" 1
260 1 16 GLU HG3 1 17 LYS H 4.130 2.998 5.262 4.724 3.987 5.153 . 0 0 "[ . 1 . 2]" 1
261 1 17 LYS H 1 17 LYS HA 2.512 . 3.300 2.854 2.826 2.876 . 0 0 "[ . 1 . 2]" 1
262 1 17 LYS H 1 17 LYS HB2 2.408 . 3.133 2.549 2.424 2.620 . 0 0 "[ . 1 . 2]" 1
263 1 17 LYS H 1 17 LYS HB3 2.651 . 3.530 2.525 2.420 2.658 . 0 0 "[ . 1 . 2]" 1
264 1 17 LYS H 1 17 LYS HG2 3.374 . 4.797 4.619 4.571 4.657 . 0 0 "[ . 1 . 2]" 1
265 1 17 LYS H 1 17 LYS HG3 3.988 2.900 5.076 4.454 4.395 4.525 . 0 0 "[ . 1 . 2]" 1
266 1 17 LYS H 1 18 LEU H 2.377 . 3.083 2.444 2.341 2.556 . 0 0 "[ . 1 . 2]" 1
267 1 17 LYS HA 1 17 LYS HB3 2.351 . 3.042 3.025 3.018 3.030 . 0 0 "[ . 1 . 2]" 1
268 1 17 LYS HA 1 18 LEU H 2.901 . 3.953 3.502 3.477 3.519 . 0 0 "[ . 1 . 2]" 1
269 1 17 LYS HA 1 20 ALA H 2.863 . 3.888 3.010 2.882 3.123 . 0 0 "[ . 1 . 2]" 1
270 1 17 LYS HB2 1 17 LYS HG2 2.526 . 3.323 2.456 2.413 2.484 . 0 0 "[ . 1 . 2]" 1
271 1 17 LYS HB2 1 17 LYS HG3 2.750 . 3.695 3.012 3.009 3.016 . 0 0 "[ . 1 . 2]" 1
272 1 17 LYS HB2 1 18 LEU H 2.801 . 3.782 3.899 3.774 3.985 0.203 9 0 "[ . 1 . 2]" 1
273 1 17 LYS HB3 1 17 LYS HG2 2.626 . 3.488 2.409 2.380 2.449 . 0 0 "[ . 1 . 2]" 1
274 1 17 LYS HB3 1 17 LYS HG3 2.945 . 4.029 2.468 2.422 2.496 . 0 0 "[ . 1 . 2]" 1
275 1 17 LYS QE 1 17 LYS HG2 2.774 . 3.736 2.637 2.397 2.935 . 0 0 "[ . 1 . 2]" 1
276 1 18 LEU H 1 18 LEU HA 2.578 . 3.409 2.825 2.817 2.833 . 0 0 "[ . 1 . 2]" 1
277 1 18 LEU H 1 18 LEU HB2 2.368 . 3.069 2.243 2.208 2.283 . 0 0 "[ . 1 . 2]" 1
278 1 18 LEU H 1 18 LEU HB3 3.035 . 4.186 3.527 3.500 3.550 . 0 0 "[ . 1 . 2]" 1
279 1 18 LEU H 1 18 LEU MD1 2.832 . 3.835 3.755 3.605 3.858 0.023 5 0 "[ . 1 . 2]" 1
280 1 18 LEU H 1 18 LEU MD2 2.815 2.086 3.544 2.323 2.170 2.400 . 0 0 "[ . 1 . 2]" 1
281 1 18 LEU HA 1 18 LEU HB2 2.880 . 3.917 2.978 2.966 2.994 . 0 0 "[ . 1 . 2]" 1
282 1 18 LEU HA 1 18 LEU HB3 2.527 . 3.325 2.646 2.606 2.671 . 0 0 "[ . 1 . 2]" 1
283 1 18 LEU HA 1 18 LEU HB3 2.580 . 3.412 2.553 2.258 2.618 . 0 0 "[ . 1 . 2]" 1
284 1 18 LEU HA 1 18 LEU MD1 1.878 . 2.319 1.874 1.849 1.898 . 0 0 "[ . 1 . 2]" 1
285 1 18 LEU HA 1 18 LEU MD2 2.871 . 3.763 2.634 2.503 2.762 . 0 0 "[ . 1 . 2]" 1
286 1 18 LEU HA 1 21 TYR H 3.024 . 4.167 3.121 2.985 3.258 . 0 0 "[ . 1 . 2]" 1
287 1 18 LEU HA 1 21 TYR HB2 2.885 2.174 3.596 2.806 2.732 2.856 . 0 0 "[ . 1 . 2]" 1
288 1 18 LEU HA 1 21 TYR HB3 3.017 . 4.155 2.439 2.189 2.680 . 0 0 "[ . 1 . 2]" 1
289 1 18 LEU HA 1 22 GLU H 3.563 . 5.150 3.951 3.751 4.303 . 0 0 "[ . 1 . 2]" 1
290 1 18 LEU HB2 1 18 LEU MD1 2.899 . 3.949 3.202 3.196 3.206 . 0 0 "[ . 1 . 2]" 1
291 1 18 LEU HB2 1 18 LEU MD2 2.174 . 2.765 2.324 2.287 2.361 . 0 0 "[ . 1 . 2]" 1
292 1 18 LEU HB2 1 19 ALA H 2.693 . 3.600 2.868 2.779 3.121 . 0 0 "[ . 1 . 2]" 1
293 1 18 LEU HB3 1 18 LEU MD2 2.451 . 3.202 3.201 3.191 3.208 0.006 2 0 "[ . 1 . 2]" 1
294 1 18 LEU HB3 1 19 ALA H 3.527 . 5.082 3.115 2.988 3.278 . 0 0 "[ . 1 . 2]" 1
295 1 18 LEU HB3 1 22 GLU HG3 2.880 . 3.917 3.408 3.045 4.204 0.287 7 0 "[ . 1 . 2]" 1
296 1 18 LEU MD1 1 21 TYR H 3.942 . 5.884 4.354 4.190 4.566 . 0 0 "[ . 1 . 2]" 1
297 1 18 LEU MD1 1 21 TYR HB3 3.039 . 4.193 2.831 2.642 3.174 . 0 0 "[ . 1 . 2]" 1
298 1 18 LEU MD1 1 21 TYR QD 3.090 2.117 4.063 2.998 2.610 3.491 . 0 0 "[ . 1 . 2]" 1
299 1 18 LEU MD1 1 22 GLU H 3.696 . 5.403 4.381 4.160 4.871 . 0 0 "[ . 1 . 2]" 1
300 1 19 ALA H 1 19 ALA HA 2.396 . 3.114 2.797 2.780 2.825 . 0 0 "[ . 1 . 2]" 1
301 1 19 ALA H 1 19 ALA MB 1.826 . 2.243 2.220 2.209 2.229 . 0 0 "[ . 1 . 2]" 1
302 1 19 ALA H 1 20 ALA H 2.406 . 3.130 2.664 2.575 2.711 . 0 0 "[ . 1 . 2]" 1
303 1 19 ALA H 1 20 ALA MB 2.984 . 4.097 3.963 3.848 4.084 . 0 0 "[ . 1 . 2]" 1
304 1 19 ALA H 1 20 ALA MB 3.506 . 5.043 3.766 3.690 3.823 . 0 0 "[ . 1 . 2]" 1
305 1 19 ALA H 1 21 TYR H 3.842 2.361 5.323 4.081 3.995 4.201 . 0 0 "[ . 1 . 2]" 1
306 1 19 ALA H 1 22 GLU HB2 3.394 . 4.834 4.615 4.552 4.690 . 0 0 "[ . 1 . 2]" 1
307 1 19 ALA HA 1 19 ALA MB 1.872 . 2.265 2.127 2.125 2.129 . 0 0 "[ . 1 . 2]" 1
308 1 19 ALA HA 1 22 GLU H 2.994 . 4.115 3.346 3.179 3.517 . 0 0 "[ . 1 . 2]" 1
309 1 19 ALA HA 1 22 GLU HB2 2.756 . 3.706 2.627 2.492 2.953 . 0 0 "[ . 1 . 2]" 1
310 1 19 ALA MB 1 20 ALA H 2.109 . 2.665 2.489 2.380 2.572 . 0 0 "[ . 1 . 2]" 1
311 1 20 ALA H 1 20 ALA HA 2.373 . 3.077 2.798 2.775 2.818 . 0 0 "[ . 1 . 2]" 1
312 1 20 ALA H 1 20 ALA MB 1.855 . 2.285 2.220 2.208 2.229 . 0 0 "[ . 1 . 2]" 1
313 1 20 ALA H 1 21 TYR H 2.726 . 3.655 2.694 2.625 2.748 . 0 0 "[ . 1 . 2]" 1
314 1 20 ALA HA 1 20 ALA MB 1.815 . 2.183 2.125 2.122 2.127 . 0 0 "[ . 1 . 2]" 1
315 1 20 ALA HA 1 21 TYR H 3.149 . 4.388 3.540 3.522 3.548 . 0 0 "[ . 1 . 2]" 1
316 1 20 ALA HA 1 23 LYS H 3.105 . 4.310 3.477 3.297 3.631 . 0 0 "[ . 1 . 2]" 1
317 1 20 ALA HA 1 23 LYS H 3.045 . 4.204 3.140 3.073 3.186 . 0 0 "[ . 1 . 2]" 1
318 1 20 ALA HA 1 23 LYS QB 2.816 2.025 3.607 2.744 2.595 2.879 . 0 0 "[ . 1 . 2]" 1
319 1 20 ALA HA 1 23 LYS QB 2.827 2.029 3.625 2.613 2.506 2.684 . 0 0 "[ . 1 . 2]" 1
320 1 20 ALA HA 1 25 LEU H 4.365 . 6.746 5.026 4.996 5.080 . 0 0 "[ . 1 . 2]" 1
321 1 20 ALA MB 1 21 TYR H 2.253 . 2.887 2.437 2.342 2.494 . 0 0 "[ . 1 . 2]" 1
322 1 20 ALA MB 1 21 TYR HA 2.993 . 4.113 3.825 3.771 3.871 . 0 0 "[ . 1 . 2]" 1
323 1 20 ALA MB 1 23 LYS H 3.531 . 5.089 3.742 3.703 3.787 . 0 0 "[ . 1 . 2]" 1
324 1 21 TYR H 1 21 TYR HA 2.693 . 3.600 2.805 2.794 2.819 . 0 0 "[ . 1 . 2]" 1
325 1 21 TYR H 1 21 TYR HB2 2.489 . 3.264 2.686 2.611 2.773 . 0 0 "[ . 1 . 2]" 1
326 1 21 TYR H 1 21 TYR HB3 2.603 . 3.450 2.416 2.335 2.523 . 0 0 "[ . 1 . 2]" 1
327 1 21 TYR H 1 21 TYR QD 3.241 . 4.554 4.181 4.136 4.205 . 0 0 "[ . 1 . 2]" 1
328 1 21 TYR H 1 22 GLU H 2.747 . 3.690 2.717 2.672 2.764 . 0 0 "[ . 1 . 2]" 1
329 1 21 TYR HA 1 21 TYR HB2 2.831 . 3.833 2.395 2.360 2.437 . 0 0 "[ . 1 . 2]" 1
330 1 21 TYR HA 1 21 TYR HB3 2.451 . 3.202 3.016 3.008 3.023 . 0 0 "[ . 1 . 2]" 1
331 1 21 TYR HA 1 21 TYR QD 2.389 . 3.102 2.660 2.591 2.727 . 0 0 "[ . 1 . 2]" 1
332 1 21 TYR HA 1 22 GLU H 3.194 . 4.469 3.546 3.531 3.559 . 0 0 "[ . 1 . 2]" 1
333 1 21 TYR HA 1 23 LYS H 4.034 . 6.068 4.149 4.040 4.301 . 0 0 "[ . 1 . 2]" 1
334 1 21 TYR HA 1 23 LYS HB3 3.771 . 5.549 4.149 3.836 4.339 . 0 0 "[ . 1 . 2]" 1
335 1 21 TYR HA 1 24 GLU H 3.051 . 4.215 3.346 3.055 3.508 . 0 0 "[ . 1 . 2]" 1
336 1 21 TYR HA 1 24 GLU HB2 2.714 . 3.635 2.758 2.414 3.051 . 0 0 "[ . 1 . 2]" 1
337 1 21 TYR HA 1 25 LEU H 3.588 . 5.197 3.889 3.788 4.033 . 0 0 "[ . 1 . 2]" 1
338 1 21 TYR HB2 1 21 TYR QD 2.142 . 2.716 2.136 2.099 2.157 . 0 0 "[ . 1 . 2]" 1
339 1 21 TYR HB2 1 22 GLU H 2.756 . 3.705 3.922 3.887 3.986 0.281 14 0 "[ . 1 . 2]" 1
340 1 21 TYR HB3 1 21 TYR QD 2.256 . 2.892 2.303 2.279 2.341 . 0 0 "[ . 1 . 2]" 1
341 1 21 TYR HB3 1 22 GLU H 3.566 2.476 5.156 2.566 2.507 2.649 . 0 0 "[ . 1 . 2]" 1
342 1 21 TYR HB3 1 25 LEU H 4.646 . 7.344 4.912 4.805 4.991 . 0 0 "[ . 1 . 2]" 1
343 1 21 TYR QD 1 22 GLU H 2.968 . 4.069 3.319 3.234 3.479 . 0 0 "[ . 1 . 2]" 1
344 1 21 TYR QD 1 22 GLU HA 3.088 . 4.280 3.508 3.329 3.672 . 0 0 "[ . 1 . 2]" 1
345 1 21 TYR QD 1 22 GLU HB2 4.567 3.498 5.636 4.947 4.757 5.177 . 0 0 "[ . 1 . 2]" 1
346 1 21 TYR QD 1 22 GLU HG2 3.381 2.352 4.410 3.337 2.994 3.515 . 0 0 "[ . 1 . 2]" 1
347 1 21 TYR QD 1 24 GLU HB2 3.500 . 5.031 3.870 3.442 4.164 . 0 0 "[ . 1 . 2]" 1
348 1 21 TYR QD 1 25 LEU H 3.684 . 5.381 4.575 4.448 4.660 . 0 0 "[ . 1 . 2]" 1
349 1 21 TYR QE 1 25 LEU MD1 2.833 2.210 3.456 3.077 2.815 3.297 . 0 0 "[ . 1 . 2]" 1
350 1 22 GLU H 1 22 GLU HA 2.627 . 3.490 2.804 2.792 2.813 . 0 0 "[ . 1 . 2]" 1
351 1 22 GLU H 1 22 GLU HB2 2.543 . 3.351 2.468 2.412 2.528 . 0 0 "[ . 1 . 2]" 1
352 1 22 GLU H 1 22 GLU HB3 3.243 2.228 4.258 3.599 3.588 3.613 . 0 0 "[ . 1 . 2]" 1
353 1 22 GLU H 1 22 GLU HG2 3.416 . 4.875 3.359 2.284 3.532 . 0 0 "[ . 1 . 2]" 1
354 1 22 GLU H 1 22 GLU HG3 2.789 . 3.761 2.405 2.231 3.611 . 0 0 "[ . 1 . 2]" 1
355 1 22 GLU H 1 23 LYS H 2.745 . 3.687 2.665 2.637 2.696 . 0 0 "[ . 1 . 2]" 1
356 1 22 GLU H 1 23 LYS H 2.371 . 3.074 2.384 2.367 2.409 . 0 0 "[ . 1 . 2]" 1
357 1 22 GLU H 1 25 LEU HB3 3.922 . 5.845 4.088 4.006 4.200 . 0 0 "[ . 1 . 2]" 1
358 1 22 GLU HA 1 22 GLU HB2 2.947 . 4.032 3.020 3.015 3.024 . 0 0 "[ . 1 . 2]" 1
359 1 22 GLU HA 1 22 GLU HB3 2.489 . 3.263 2.509 2.480 2.534 . 0 0 "[ . 1 . 2]" 1
360 1 22 GLU HA 1 22 GLU HG2 3.044 . 4.202 2.510 2.418 2.937 . 0 0 "[ . 1 . 2]" 1
361 1 22 GLU HA 1 22 GLU HG3 3.022 . 4.164 3.159 3.018 3.745 . 0 0 "[ . 1 . 2]" 1
362 1 22 GLU HA 1 23 LYS H 3.346 . 4.745 3.497 3.470 3.519 . 0 0 "[ . 1 . 2]" 1
363 1 22 GLU HA 1 25 LEU H 3.087 . 4.278 3.251 3.025 3.398 . 0 0 "[ . 1 . 2]" 1
364 1 22 GLU HA 1 25 LEU HB2 2.741 . 3.680 2.789 2.563 3.088 . 0 0 "[ . 1 . 2]" 1
365 1 22 GLU HA 1 25 LEU MD1 3.566 2.391 4.741 4.507 4.299 4.820 0.079 7 0 "[ . 1 . 2]" 1
366 1 22 GLU HA 1 25 LEU MD2 2.827 . 3.826 2.910 2.786 3.156 . 0 0 "[ . 1 . 2]" 1
367 1 22 GLU HA 1 26 ALA H 3.885 . 5.771 3.888 3.585 4.146 . 0 0 "[ . 1 . 2]" 1
368 1 22 GLU HB2 1 23 LYS H 2.959 . 4.053 2.863 2.780 3.008 . 0 0 "[ . 1 . 2]" 1
369 1 22 GLU HB3 1 22 GLU HG2 2.835 . 3.839 2.520 2.454 3.013 . 0 0 "[ . 1 . 2]" 1
370 1 22 GLU HB3 1 23 LYS H 2.990 . 4.107 3.373 3.307 3.444 . 0 0 "[ . 1 . 2]" 1
371 1 22 GLU HB3 1 23 LYS H 3.331 . 4.718 3.695 3.561 3.821 . 0 0 "[ . 1 . 2]" 1
372 1 23 LYS H 1 23 LYS HA 2.447 . 3.195 2.840 2.816 2.860 . 0 0 "[ . 1 . 2]" 1
373 1 23 LYS H 1 23 LYS HA 2.449 . 3.198 2.349 2.340 2.355 . 0 0 "[ . 1 . 2]" 1
374 1 23 LYS H 1 23 LYS HB2 2.587 . 3.424 2.568 2.388 2.699 . 0 0 "[ . 1 . 2]" 1
375 1 23 LYS H 1 23 LYS QB 2.291 . 2.947 2.255 2.232 2.282 . 0 0 "[ . 1 . 2]" 1
376 1 23 LYS H 1 23 LYS QB 2.401 . 3.121 2.102 2.072 2.125 . 0 0 "[ . 1 . 2]" 1
377 1 23 LYS H 1 23 LYS QG 3.583 . 5.188 4.015 3.966 4.062 . 0 0 "[ . 1 . 2]" 1
378 1 23 LYS H 1 24 GLU H 2.468 . 3.229 2.576 2.482 2.662 . 0 0 "[ . 1 . 2]" 1
379 1 23 LYS H 1 25 LEU H 3.602 . 5.224 3.740 3.660 3.800 . 0 0 "[ . 1 . 2]" 1
380 1 23 LYS HA 1 23 LYS HB2 2.101 . 2.653 2.461 2.402 2.561 . 0 0 "[ . 1 . 2]" 1
381 1 23 LYS HA 1 23 LYS QG 2.948 . 4.034 2.803 2.408 3.032 . 0 0 "[ . 1 . 2]" 1
382 1 23 LYS HA 1 25 LEU H 3.938 . 5.876 4.274 4.167 4.396 . 0 0 "[ . 1 . 2]" 1
383 1 23 LYS HA 1 26 ALA H 3.055 . 4.221 3.448 3.277 3.720 . 0 0 "[ . 1 . 2]" 1
384 1 23 LYS HA 1 26 ALA MB 2.857 2.378 3.336 2.835 2.636 3.090 . 0 0 "[ . 1 . 2]" 1
385 1 23 LYS QB 1 23 LYS QD 2.543 . 3.351 2.402 2.115 2.798 . 0 0 "[ . 1 . 2]" 1
386 1 23 LYS HB3 1 24 GLU H 2.462 . 3.220 2.491 2.386 2.597 . 0 0 "[ . 1 . 2]" 1
387 1 23 LYS HB3 1 24 GLU HG2 3.106 . 4.312 2.589 2.399 2.852 . 0 0 "[ . 1 . 2]" 1
388 1 23 LYS HB3 1 25 LEU H 3.379 . 4.806 3.621 3.530 3.705 . 0 0 "[ . 1 . 2]" 1
389 1 23 LYS QE 1 23 LYS QG 2.815 2.201 3.429 2.419 2.129 2.790 0.072 4 0 "[ . 1 . 2]" 1
390 1 24 GLU H 1 24 GLU HA 2.562 . 3.382 2.845 2.820 2.886 . 0 0 "[ . 1 . 2]" 1
391 1 24 GLU H 1 24 GLU HB2 2.548 . 3.360 2.457 2.386 2.561 . 0 0 "[ . 1 . 2]" 1
392 1 24 GLU H 1 24 GLU HB3 3.277 . 4.619 3.602 3.583 3.617 . 0 0 "[ . 1 . 2]" 1
393 1 24 GLU H 1 24 GLU HG2 2.567 . 3.390 3.072 2.228 3.634 0.244 6 0 "[ . 1 . 2]" 1
394 1 24 GLU H 1 25 LEU H 2.453 . 3.205 2.483 2.345 2.573 . 0 0 "[ . 1 . 2]" 1
395 1 24 GLU HA 1 24 GLU HB2 2.860 . 3.883 3.026 3.020 3.032 . 0 0 "[ . 1 . 2]" 1
396 1 24 GLU HA 1 24 GLU HB2 2.608 . 3.458 2.797 2.689 2.910 . 0 0 "[ . 1 . 2]" 1
397 1 24 GLU HA 1 24 GLU HB3 2.378 . 3.085 2.498 2.451 2.538 . 0 0 "[ . 1 . 2]" 1
398 1 24 GLU HA 1 24 GLU HB3 2.374 . 3.079 2.164 2.145 2.180 . 0 0 "[ . 1 . 2]" 1
399 1 24 GLU HA 1 24 GLU HB3 2.849 2.159 3.539 2.386 2.351 2.415 . 0 0 "[ . 1 . 2]" 1
400 1 24 GLU HA 1 24 GLU HG2 3.113 . 4.324 2.708 2.438 3.255 . 0 0 "[ . 1 . 2]" 1
401 1 24 GLU HA 1 25 LEU H 3.228 . 4.531 3.480 3.468 3.499 . 0 0 "[ . 1 . 2]" 1
402 1 24 GLU HA 1 27 ALA H 2.999 . 4.123 3.313 3.080 3.562 . 0 0 "[ . 1 . 2]" 1
403 1 24 GLU HA 1 27 ALA MB 2.807 2.252 3.362 2.690 2.562 3.019 . 0 0 "[ . 1 . 2]" 1
404 1 24 GLU HB2 1 25 LEU H 2.943 . 4.026 2.764 2.626 2.896 . 0 0 "[ . 1 . 2]" 1
405 1 24 GLU HG2 1 25 LEU H 4.359 2.984 5.734 4.758 4.215 5.044 . 0 0 "[ . 1 . 2]" 1
406 1 25 LEU H 1 25 LEU HA 2.655 . 3.536 2.816 2.810 2.820 . 0 0 "[ . 1 . 2]" 1
407 1 25 LEU H 1 25 LEU HB2 2.516 . 3.307 2.438 2.375 2.487 . 0 0 "[ . 1 . 2]" 1
408 1 25 LEU H 1 25 LEU HB3 3.097 . 4.296 2.583 2.543 2.640 . 0 0 "[ . 1 . 2]" 1
409 1 25 LEU H 1 25 LEU MD1 2.944 . 4.027 4.009 3.939 4.050 0.023 4 0 "[ . 1 . 2]" 1
410 1 25 LEU H 1 25 LEU MD2 3.090 . 4.223 4.252 4.240 4.274 0.051 4 0 "[ . 1 . 2]" 1
411 1 25 LEU H 1 26 ALA H 2.610 . 3.462 2.638 2.609 2.671 . 0 0 "[ . 1 . 2]" 1
412 1 25 LEU H 1 26 ALA MB 3.373 . 4.796 4.272 4.246 4.302 . 0 0 "[ . 1 . 2]" 1
413 1 25 LEU H 1 27 ALA H 3.431 . 4.902 4.080 3.997 4.231 . 0 0 "[ . 1 . 2]" 1
414 1 25 LEU H 1 28 TYR HB3 4.471 . 6.970 4.836 4.703 4.971 . 0 0 "[ . 1 . 2]" 1
415 1 25 LEU HA 1 25 LEU HB2 2.711 . 3.630 2.502 2.480 2.528 . 0 0 "[ . 1 . 2]" 1
416 1 25 LEU HA 1 25 LEU HB3 3.321 2.590 4.052 3.022 3.015 3.025 . 0 0 "[ . 1 . 2]" 1
417 1 25 LEU HA 1 25 LEU MD1 1.949 . 2.424 1.995 1.968 2.028 . 0 0 "[ . 1 . 2]" 1
418 1 25 LEU HA 1 25 LEU MD2 2.972 . 4.076 3.864 3.850 3.888 . 0 0 "[ . 1 . 2]" 1
419 1 25 LEU HA 1 26 ALA H 3.412 . 4.868 3.529 3.520 3.544 . 0 0 "[ . 1 . 2]" 1
420 1 25 LEU HA 1 28 TYR H 3.129 . 4.353 3.252 3.182 3.331 . 0 0 "[ . 1 . 2]" 1
421 1 25 LEU HA 1 28 TYR HB2 3.352 . 4.757 3.442 3.319 3.549 . 0 0 "[ . 1 . 2]" 1
422 1 25 LEU HA 1 28 TYR HB3 2.528 . 3.327 2.297 2.174 2.386 . 0 0 "[ . 1 . 2]" 1
423 1 25 LEU HA 1 28 TYR QD 3.016 . 4.153 3.594 3.372 3.807 . 0 0 "[ . 1 . 2]" 1
424 1 25 LEU HA 1 29 GLU H 3.609 . 5.237 3.734 3.587 3.839 . 0 0 "[ . 1 . 2]" 1
425 1 25 LEU HB2 1 25 LEU MD1 2.820 2.359 3.281 2.372 2.346 2.399 0.013 17 0 "[ . 1 . 2]" 1
426 1 25 LEU HB2 1 25 LEU MD2 2.861 2.277 3.445 2.411 2.382 2.437 . 0 0 "[ . 1 . 2]" 1
427 1 25 LEU HB2 1 26 ALA H 3.340 . 4.735 3.564 3.542 3.594 . 0 0 "[ . 1 . 2]" 1
428 1 25 LEU MD1 1 26 ALA H 3.380 . 4.808 4.541 4.457 4.627 . 0 0 "[ . 1 . 2]" 1
429 1 25 LEU MD1 1 28 TYR H 3.562 . 5.148 4.446 4.356 4.556 . 0 0 "[ . 1 . 2]" 1
430 1 25 LEU MD1 1 28 TYR HB3 3.002 . 4.129 2.754 2.625 2.910 . 0 0 "[ . 1 . 2]" 1
431 1 25 LEU MD1 1 28 TYR QD 2.836 2.459 3.213 2.444 2.314 2.610 0.145 17 0 "[ . 1 . 2]" 1
432 1 25 LEU MD1 1 28 TYR QE 3.311 2.644 3.978 3.744 3.549 4.027 0.049 7 0 "[ . 1 . 2]" 1
433 1 25 LEU MD1 1 29 GLU H 3.221 . 4.518 3.814 3.686 3.902 . 0 0 "[ . 1 . 2]" 1
434 1 25 LEU MD2 1 26 ALA H 3.438 . 4.915 4.299 4.164 4.377 . 0 0 "[ . 1 . 2]" 1
435 1 26 ALA H 1 26 ALA HA 2.585 . 3.420 2.794 2.786 2.802 . 0 0 "[ . 1 . 2]" 1
436 1 26 ALA H 1 26 ALA MB 1.885 . 2.329 2.213 2.201 2.219 . 0 0 "[ . 1 . 2]" 1
437 1 26 ALA H 1 27 ALA H 2.639 . 3.509 2.687 2.647 2.722 . 0 0 "[ . 1 . 2]" 1
438 1 26 ALA HA 1 26 ALA MB 1.874 . 2.268 2.127 2.124 2.129 . 0 0 "[ . 1 . 2]" 1
439 1 26 ALA HA 1 27 ALA H 2.407 . 3.131 2.722 2.713 2.735 . 0 0 "[ . 1 . 2]" 1
440 1 26 ALA HA 1 28 TYR H 3.042 . 4.199 3.393 3.373 3.406 . 0 0 "[ . 1 . 2]" 1
441 1 26 ALA HA 1 29 GLU H 3.087 . 4.278 3.572 3.445 3.747 . 0 0 "[ . 1 . 2]" 1
442 1 26 ALA MB 1 27 ALA H 2.113 . 2.671 2.511 2.447 2.621 . 0 0 "[ . 1 . 2]" 1
443 1 27 ALA H 1 27 ALA MB 1.977 . 2.466 2.235 2.228 2.244 . 0 0 "[ . 1 . 2]" 1
444 1 27 ALA H 1 28 TYR H 2.523 . 3.319 2.559 2.503 2.607 . 0 0 "[ . 1 . 2]" 1
445 1 27 ALA H 1 28 TYR HA 4.469 . 6.965 5.184 5.133 5.226 . 0 0 "[ . 1 . 2]" 1
446 1 27 ALA H 1 29 GLU H 3.658 . 5.331 4.187 4.051 4.266 . 0 0 "[ . 1 . 2]" 1
447 1 27 ALA HA 1 27 ALA MB 1.906 . 2.360 2.127 2.124 2.130 . 0 0 "[ . 1 . 2]" 1
448 1 27 ALA HA 1 28 TYR H 3.132 2.106 4.158 3.519 3.510 3.527 . 0 0 "[ . 1 . 2]" 1
449 1 27 ALA HA 1 30 LYS QB 2.805 . 3.653 2.722 2.558 2.926 . 0 0 "[ . 1 . 2]" 1
450 1 27 ALA MB 1 28 TYR H 2.513 2.144 2.882 2.508 2.419 2.570 . 0 0 "[ . 1 . 2]" 1
451 1 28 TYR H 1 28 TYR HA 2.667 . 3.556 2.811 2.801 2.825 . 0 0 "[ . 1 . 2]" 1
452 1 28 TYR H 1 28 TYR HB2 2.884 . 3.924 2.711 2.667 2.757 . 0 0 "[ . 1 . 2]" 1
453 1 28 TYR H 1 28 TYR HB3 2.385 . 3.096 2.369 2.323 2.417 . 0 0 "[ . 1 . 2]" 1
454 1 28 TYR H 1 28 TYR QD 3.238 . 4.549 4.143 4.110 4.171 . 0 0 "[ . 1 . 2]" 1
455 1 28 TYR H 1 29 GLU H 2.634 . 3.501 2.729 2.675 2.774 . 0 0 "[ . 1 . 2]" 1
456 1 28 TYR HA 1 28 TYR HB2 2.316 . 2.986 2.378 2.357 2.398 . 0 0 "[ . 1 . 2]" 1
457 1 28 TYR HA 1 28 TYR QD 2.557 . 3.374 2.769 2.705 2.882 . 0 0 "[ . 1 . 2]" 1
458 1 28 TYR HA 1 28 TYR QE 3.452 . 4.942 4.711 4.667 4.775 . 0 0 "[ . 1 . 2]" 1
459 1 28 TYR HA 1 30 LYS H 3.911 . 5.823 4.171 4.010 4.317 . 0 0 "[ . 1 . 2]" 1
460 1 28 TYR HA 1 31 GLU H 3.049 . 4.211 3.464 3.372 3.568 . 0 0 "[ . 1 . 2]" 1
461 1 28 TYR HA 1 31 GLU HB2 3.012 . 4.146 3.073 2.834 3.803 . 0 0 "[ . 1 . 2]" 1
462 1 28 TYR HA 1 31 GLU HG2 3.805 2.600 5.010 4.680 3.330 5.532 0.522 5 1 "[ + 1 . 2]" 1
463 1 28 TYR HA 1 32 LEU H 3.884 . 5.770 4.012 3.822 4.199 . 0 0 "[ . 1 . 2]" 1
464 1 28 TYR HB2 1 28 TYR QD 2.249 . 2.881 2.472 2.425 2.500 . 0 0 "[ . 1 . 2]" 1
465 1 28 TYR HB2 1 28 TYR QE 3.335 . 4.725 4.436 4.422 4.445 . 0 0 "[ . 1 . 2]" 1
466 1 28 TYR HB2 1 29 GLU H 3.914 2.899 4.929 3.922 3.876 3.962 . 0 0 "[ . 1 . 2]" 1
467 1 28 TYR HB3 1 28 TYR QD 2.269 . 2.913 2.317 2.298 2.352 . 0 0 "[ . 1 . 2]" 1
468 1 28 TYR HB3 1 28 TYR QE 3.318 2.024 4.612 4.391 4.382 4.403 . 0 0 "[ . 1 . 2]" 1
469 1 28 TYR HB3 1 29 GLU H 2.787 . 3.758 2.542 2.485 2.603 . 0 0 "[ . 1 . 2]" 1
470 1 28 TYR QD 1 29 GLU H 2.955 . 4.047 3.078 2.984 3.162 . 0 0 "[ . 1 . 2]" 1
471 1 28 TYR QD 1 29 GLU HA 2.948 . 4.034 3.304 3.135 3.424 . 0 0 "[ . 1 . 2]" 1
472 1 28 TYR QD 1 29 GLU HG2 2.898 . 3.948 2.989 2.503 3.241 . 0 0 "[ . 1 . 2]" 1
473 1 28 TYR QD 1 29 GLU HG3 3.375 2.321 4.429 3.201 2.664 4.481 0.052 7 0 "[ . 1 . 2]" 1
474 1 28 TYR QE 1 29 GLU HA 3.422 . 4.886 4.153 4.027 4.278 . 0 0 "[ . 1 . 2]" 1
475 1 28 TYR QE 1 29 GLU HG2 4.080 2.898 5.262 4.072 3.672 4.839 . 0 0 "[ . 1 . 2]" 1
476 1 28 TYR QE 1 32 LEU MD1 2.853 2.469 3.237 3.117 2.809 3.331 0.094 15 0 "[ . 1 . 2]" 1
477 1 29 GLU H 1 29 GLU HA 2.632 . 3.498 2.810 2.801 2.822 . 0 0 "[ . 1 . 2]" 1
478 1 29 GLU H 1 29 GLU HB2 3.285 . 4.634 2.466 2.378 2.505 . 0 0 "[ . 1 . 2]" 1
479 1 29 GLU H 1 29 GLU HB3 2.564 . 3.386 3.601 3.574 3.615 0.229 2 0 "[ . 1 . 2]" 1
480 1 29 GLU H 1 29 GLU HG2 2.646 . 3.521 3.167 2.205 3.497 . 0 0 "[ . 1 . 2]" 1
481 1 29 GLU H 1 29 GLU HG3 3.360 . 4.771 2.670 2.278 3.660 . 0 0 "[ . 1 . 2]" 1
482 1 29 GLU H 1 30 LYS H 2.556 . 3.372 2.633 2.606 2.665 . 0 0 "[ . 1 . 2]" 1
483 1 29 GLU H 1 31 GLU H 4.150 2.997 5.303 4.376 4.288 4.492 . 0 0 "[ . 1 . 2]" 1
484 1 29 GLU HA 1 29 GLU HB2 2.577 . 3.407 3.024 3.019 3.030 . 0 0 "[ . 1 . 2]" 1
485 1 29 GLU HA 1 29 GLU HG2 3.375 . 4.798 2.591 2.425 3.026 . 0 0 "[ . 1 . 2]" 1
486 1 29 GLU HA 1 29 GLU HG3 2.769 . 3.727 3.270 3.048 3.805 0.078 17 0 "[ . 1 . 2]" 1
487 1 29 GLU HA 1 30 LYS H 3.196 . 4.473 3.482 3.439 3.506 . 0 0 "[ . 1 . 2]" 1
488 1 29 GLU HA 1 32 LEU H 3.310 . 4.680 3.239 2.979 3.508 . 0 0 "[ . 1 . 2]" 1
489 1 29 GLU HA 1 32 LEU HB2 2.750 . 3.695 2.774 2.464 3.113 . 0 0 "[ . 1 . 2]" 1
490 1 29 GLU HA 1 32 LEU MD1 3.285 . 4.634 4.482 4.235 4.779 0.145 6 0 "[ . 1 . 2]" 1
491 1 29 GLU HA 1 32 LEU MD2 2.908 . 3.965 2.944 2.753 3.234 . 0 0 "[ . 1 . 2]" 1
492 1 29 GLU HB3 1 29 GLU HG2 2.948 . 4.034 2.612 2.432 3.017 . 0 0 "[ . 1 . 2]" 1
493 1 30 LYS H 1 30 LYS HA 2.631 . 3.496 2.823 2.812 2.830 . 0 0 "[ . 1 . 2]" 1
494 1 30 LYS H 1 30 LYS HA 2.382 . 3.091 2.506 2.498 2.512 . 0 0 "[ . 1 . 2]" 1
495 1 30 LYS H 1 30 LYS QB 2.302 . 2.964 2.242 2.220 2.273 . 0 0 "[ . 1 . 2]" 1
496 1 30 LYS H 1 30 LYS HG2 3.911 2.899 4.923 4.499 4.407 4.618 . 0 0 "[ . 1 . 2]" 1
497 1 30 LYS H 1 30 LYS QG 3.957 2.900 5.014 3.989 3.960 4.060 . 0 0 "[ . 1 . 2]" 1
498 1 30 LYS H 1 31 GLU H 2.546 . 3.357 2.686 2.648 2.724 . 0 0 "[ . 1 . 2]" 1
499 1 30 LYS H 1 32 LEU HB2 3.537 . 5.100 3.697 3.632 3.739 . 0 0 "[ . 1 . 2]" 1
500 1 30 LYS HA 1 30 LYS QB 2.348 . 3.037 2.371 2.338 2.407 . 0 0 "[ . 1 . 2]" 1
501 1 30 LYS HA 1 31 GLU H 2.856 . 3.806 2.725 2.717 2.732 . 0 0 "[ . 1 . 2]" 1
502 1 30 LYS HA 1 32 LEU H 3.488 . 5.008 3.352 3.329 3.389 . 0 0 "[ . 1 . 2]" 1
503 1 30 LYS HA 1 33 ALA MB 2.834 2.032 3.636 2.528 2.447 2.671 . 0 0 "[ . 1 . 2]" 1
504 1 30 LYS QB 1 30 LYS QD 2.883 . 3.249 2.339 2.131 2.672 . 0 0 "[ . 1 . 2]" 1
505 1 30 LYS HB2 1 31 GLU H 2.652 . 3.531 2.451 2.374 2.511 . 0 0 "[ . 1 . 2]" 1
506 1 30 LYS HB2 1 31 GLU H 2.658 . 3.541 3.183 2.551 3.285 . 0 0 "[ . 1 . 2]" 1
507 1 31 GLU H 1 31 GLU HA 2.639 . 3.510 2.830 2.819 2.840 . 0 0 "[ . 1 . 2]" 1
508 1 31 GLU H 1 31 GLU HB2 2.514 . 3.304 2.486 2.402 2.552 . 0 0 "[ . 1 . 2]" 1
509 1 31 GLU H 1 31 GLU HB3 3.079 . 4.164 3.494 2.599 3.605 . 0 0 "[ . 1 . 2]" 1
510 1 31 GLU H 1 31 GLU HG2 3.048 . 4.097 3.208 2.096 4.611 0.514 15 2 "[ - . 1 + 2]" 1
511 1 31 GLU H 1 31 GLU HG3 3.960 2.900 5.020 2.923 2.156 4.484 0.744 11 8 "[ .*** 1+- .*** 2]" 1
512 1 31 GLU H 1 32 LEU H 2.590 . 3.429 2.556 2.513 2.602 . 0 0 "[ . 1 . 2]" 1
513 1 31 GLU HA 1 31 GLU HG2 2.850 . 3.865 2.842 2.393 3.758 . 0 0 "[ . 1 . 2]" 1
514 1 31 GLU HA 1 31 GLU HG3 2.967 . 4.067 3.256 2.890 3.791 . 0 0 "[ . 1 . 2]" 1
515 1 31 GLU HA 1 32 LEU H 3.364 . 4.778 3.490 3.471 3.512 . 0 0 "[ . 1 . 2]" 1
516 1 31 GLU HA 1 34 ALA H 3.080 . 4.266 3.355 3.258 3.460 . 0 0 "[ . 1 . 2]" 1
517 1 31 GLU HA 1 34 ALA MB 2.814 2.202 3.426 2.721 2.556 2.925 . 0 0 "[ . 1 . 2]" 1
518 1 31 GLU HB2 1 32 LEU H 3.247 . 4.565 2.887 2.683 3.875 . 0 0 "[ . 1 . 2]" 1
519 1 31 GLU HG2 1 32 LEU H 3.668 . 5.350 4.779 4.183 5.108 . 0 0 "[ . 1 . 2]" 1
520 1 32 LEU H 1 32 LEU HA 2.777 . 3.741 2.815 2.807 2.823 . 0 0 "[ . 1 . 2]" 1
521 1 32 LEU H 1 32 LEU HB2 2.655 . 3.536 2.422 2.325 2.475 . 0 0 "[ . 1 . 2]" 1
522 1 32 LEU H 1 32 LEU HB3 3.327 . 4.710 2.609 2.518 2.716 . 0 0 "[ . 1 . 2]" 1
523 1 32 LEU H 1 32 LEU MD1 3.114 . 4.326 3.975 3.856 4.037 . 0 0 "[ . 1 . 2]" 1
524 1 32 LEU H 1 32 LEU MD2 3.054 . 4.220 4.245 4.219 4.281 0.061 6 0 "[ . 1 . 2]" 1
525 1 32 LEU H 1 33 ALA H 2.722 . 3.648 2.660 2.616 2.714 . 0 0 "[ . 1 . 2]" 1
526 1 32 LEU H 1 33 ALA MB 3.483 . 5.000 4.025 3.991 4.067 . 0 0 "[ . 1 . 2]" 1
527 1 32 LEU H 1 34 ALA H 3.856 . 5.714 4.011 3.906 4.117 . 0 0 "[ . 1 . 2]" 1
528 1 32 LEU HA 1 32 LEU HB2 2.787 . 3.758 2.513 2.476 2.574 . 0 0 "[ . 1 . 2]" 1
529 1 32 LEU HA 1 32 LEU MD1 1.966 . 2.449 2.008 1.969 2.056 . 0 0 "[ . 1 . 2]" 1
530 1 32 LEU HA 1 32 LEU MD2 2.943 . 4.026 3.859 3.831 3.886 . 0 0 "[ . 1 . 2]" 1
531 1 32 LEU HA 1 33 ALA H 3.362 . 4.775 3.528 3.512 3.546 . 0 0 "[ . 1 . 2]" 1
532 1 32 LEU HA 1 35 TYR H 3.119 . 4.335 3.238 3.154 3.438 . 0 0 "[ . 1 . 2]" 1
533 1 32 LEU HA 1 35 TYR HB2 2.979 . 4.089 3.106 2.750 3.508 . 0 0 "[ . 1 . 2]" 1
534 1 32 LEU HA 1 35 TYR HB3 2.874 . 3.906 2.584 2.403 2.691 . 0 0 "[ . 1 . 2]" 1
535 1 32 LEU HA 1 35 TYR QD 4.052 2.975 5.129 4.090 3.646 4.244 . 0 0 "[ . 1 . 2]" 1
536 1 32 LEU HB2 1 32 LEU MD1 2.272 . 2.758 2.329 2.314 2.349 . 0 0 "[ . 1 . 2]" 1
537 1 32 LEU HB2 1 32 LEU MD2 2.193 . 2.794 2.392 2.364 2.416 . 0 0 "[ . 1 . 2]" 1
538 1 32 LEU HB3 1 32 LEU MD1 2.605 2.102 3.108 3.186 3.181 3.190 0.082 3 0 "[ . 1 . 2]" 1
539 1 32 LEU MD1 1 33 ALA H 3.296 . 4.654 4.560 4.491 4.638 . 0 0 "[ . 1 . 2]" 1
540 1 32 LEU MD1 1 35 TYR H 4.098 3.080 5.116 4.339 4.231 4.462 . 0 0 "[ . 1 . 2]" 1
541 1 32 LEU MD1 1 35 TYR HB3 2.533 . 3.335 2.751 2.625 2.963 . 0 0 "[ . 1 . 2]" 1
542 1 32 LEU MD1 1 35 TYR QD 3.305 2.251 4.359 2.970 2.408 3.234 . 0 0 "[ . 1 . 2]" 1
543 1 32 LEU MD2 1 33 ALA H 3.467 2.464 4.470 4.313 4.150 4.494 0.024 2 0 "[ . 1 . 2]" 1
544 1 33 ALA H 1 33 ALA HA 2.508 . 3.294 2.802 2.790 2.813 . 0 0 "[ . 1 . 2]" 1
545 1 33 ALA H 1 33 ALA MB 1.864 . 2.298 2.218 2.212 2.224 . 0 0 "[ . 1 . 2]" 1
546 1 33 ALA H 1 34 ALA H 2.595 . 3.437 2.645 2.598 2.695 . 0 0 "[ . 1 . 2]" 1
547 1 33 ALA HA 1 33 ALA MB 1.793 . 2.195 2.123 2.120 2.125 . 0 0 "[ . 1 . 2]" 1
548 1 33 ALA HA 1 34 ALA H 3.195 . 4.471 3.498 3.466 3.530 . 0 0 "[ . 1 . 2]" 1
549 1 33 ALA MB 1 34 ALA H 1.854 . 2.284 2.137 2.104 2.174 . 0 0 "[ . 1 . 2]" 1
550 1 34 ALA H 1 34 ALA HA 2.593 . 3.433 2.873 2.846 2.903 . 0 0 "[ . 1 . 2]" 1
551 1 34 ALA H 1 34 ALA MB 1.932 . 2.398 2.243 2.226 2.267 . 0 0 "[ . 1 . 2]" 1
552 1 34 ALA H 1 35 TYR H 2.509 . 3.296 2.415 2.312 2.500 . 0 0 "[ . 1 . 2]" 1
553 1 34 ALA HA 1 34 ALA MB 1.932 . 2.398 2.125 2.123 2.128 . 0 0 "[ . 1 . 2]" 1
554 1 34 ALA HA 1 35 TYR H 3.116 2.103 4.129 3.418 3.224 3.498 . 0 0 "[ . 1 . 2]" 1
555 1 34 ALA MB 1 35 TYR H 2.831 2.152 3.510 2.930 2.698 3.332 . 0 0 "[ . 1 . 2]" 1
556 1 35 TYR H 1 35 TYR HA 2.747 . 3.690 2.880 2.824 2.940 . 0 0 "[ . 1 . 2]" 1
557 1 35 TYR H 1 35 TYR HB2 2.600 . 3.445 2.640 2.463 2.971 . 0 0 "[ . 1 . 2]" 1
558 1 35 TYR H 1 35 TYR HB3 2.480 . 3.249 2.514 2.422 2.611 . 0 0 "[ . 1 . 2]" 1
559 1 35 TYR H 1 35 TYR QD 3.328 . 4.713 4.212 4.171 4.262 . 0 0 "[ . 1 . 2]" 1
560 1 35 TYR HA 1 35 TYR HB2 2.794 . 3.770 2.484 2.436 2.534 . 0 0 "[ . 1 . 2]" 1
561 1 35 TYR HA 1 35 TYR QD 2.493 . 3.270 2.582 2.312 2.792 . 0 0 "[ . 1 . 2]" 1
562 1 35 TYR HA 1 35 TYR QE 3.401 . 4.847 4.547 4.372 4.693 . 0 0 "[ . 1 . 2]" 1
563 1 35 TYR HB2 1 35 TYR QD 2.341 . 3.026 2.535 2.464 2.628 . 0 0 "[ . 1 . 2]" 1
564 1 35 TYR HB2 1 35 TYR QE 3.363 2.032 4.694 4.450 4.423 4.476 . 0 0 "[ . 1 . 2]" 1
565 1 35 TYR HB3 1 35 TYR QD 2.304 . 2.968 2.301 2.271 2.327 . 0 0 "[ . 1 . 2]" 1
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