NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449996 |
2ppz   |
15245 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ppz
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 350
_Distance_constraint_stats_list.Viol_count 437
_Distance_constraint_stats_list.Viol_total 706.738
_Distance_constraint_stats_list.Viol_max 0.908
_Distance_constraint_stats_list.Viol_rms 0.0946
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0202
_Distance_constraint_stats_list.Viol_average_violations_only 0.1617
_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 LEU 0.002 0.002 1 0 "[ . 1]"
1 3 SER 0.001 0.001 9 0 "[ . 1]"
1 4 ASP 0.001 0.001 9 0 "[ . 1]"
1 5 GLU 0.407 0.170 6 0 "[ . 1]"
1 6 ASP 0.309 0.170 6 0 "[ . 1]"
1 7 PHE 1.202 0.070 5 0 "[ . 1]"
1 8 LYS 0.215 0.030 5 0 "[ . 1]"
1 9 ALA 4.525 0.352 9 0 "[ . 1]"
1 10 VAL 22.202 0.908 3 10 [**+*-*****]
1 11 PHE 4.089 0.094 4 0 "[ . 1]"
1 12 GLY 4.012 0.250 1 0 "[ . 1]"
1 13 MET 1.796 0.102 8 0 "[ . 1]"
1 14 THR 0.000 0.000 . 0 "[ . 1]"
1 15 ARG 1.338 0.181 7 0 "[ . 1]"
1 16 SER 0.108 0.108 7 0 "[ . 1]"
1 17 ALA 4.903 0.361 4 0 "[ . 1]"
1 18 PHE 2.896 0.083 5 0 "[ . 1]"
1 19 ALA 4.146 0.368 10 0 "[ . 1]"
1 20 ASN 0.760 0.142 9 0 "[ . 1]"
1 21 LEU 5.325 0.414 2 0 "[ . 1]"
1 22 PRO 0.028 0.006 7 0 "[ . 1]"
1 23 LEU 0.055 0.014 4 0 "[ . 1]"
1 24 TRP 0.027 0.014 4 0 "[ . 1]"
1 25 LYS 0.000 0.000 . 0 "[ . 1]"
1 26 GLN 0.006 0.004 7 0 "[ . 1]"
1 27 GLN 0.081 0.030 2 0 "[ . 1]"
1 28 ASN 0.002 0.002 2 0 "[ . 1]"
1 29 LEU 20.210 0.822 5 10 [***-+*****]
1 30 LYS 1.635 0.245 9 0 "[ . 1]"
1 31 LYS 0.134 0.019 5 0 "[ . 1]"
1 32 GLU 0.000 0.000 . 0 "[ . 1]"
1 33 LYS 0.008 0.007 5 0 "[ . 1]"
1 34 LEU 0.051 0.050 5 0 "[ . 1]"
1 35 LEU 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 2 LEU H 1 2 LEU HA 3.440 2.860 3.900 2.878 2.858 2.923 0.002 1 0 "[ . 1]" 1
2 1 2 LEU H 1 2 LEU HB2 3.440 2.880 5.030 3.334 3.005 4.033 . 0 0 "[ . 1]" 1
3 1 2 LEU H 1 2 LEU HB3 4.570 . 7.280 3.098 2.733 3.440 . 0 0 "[ . 1]" 1
4 1 2 LEU H 1 2 LEU MD1 4.900 . 9.340 4.445 4.069 4.885 . 0 0 "[ . 1]" 1
5 1 2 LEU HB2 1 2 LEU HG 2.940 2.040 3.180 2.912 2.540 3.019 . 0 0 "[ . 1]" 1
6 1 2 LEU HB2 1 3 SER H 5.780 . 7.340 4.256 2.461 4.538 . 0 0 "[ . 1]" 1
7 1 2 LEU HB2 1 7 PHE H 5.760 . 7.350 6.395 5.063 7.338 . 0 0 "[ . 1]" 1
8 1 2 LEU HB3 1 2 LEU HG 2.370 2.190 3.090 2.699 2.528 3.011 . 0 0 "[ . 1]" 1
9 1 2 LEU HB3 1 3 SER H 3.990 3.050 7.410 4.176 3.790 4.484 . 0 0 "[ . 1]" 1
10 1 2 LEU HB3 1 7 PHE H 4.260 3.090 8.750 5.836 4.377 6.980 . 0 0 "[ . 1]" 1
11 1 2 LEU MD1 1 3 SER H 5.650 3.130 7.340 3.881 3.447 4.668 . 0 0 "[ . 1]" 1
12 1 2 LEU MD1 1 7 PHE H 5.080 3.120 7.300 4.602 3.120 5.666 . 0 0 "[ . 1]" 1
13 1 2 LEU HG 1 3 SER H 3.230 2.790 3.570 3.299 3.065 3.569 . 0 0 "[ . 1]" 1
14 1 2 LEU HG 1 7 PHE H 3.800 3.000 4.710 4.004 3.416 4.474 . 0 0 "[ . 1]" 1
15 1 3 SER H 1 3 SER HA 2.820 2.550 3.040 2.843 2.787 2.934 . 0 0 "[ . 1]" 1
16 1 3 SER H 1 3 SER HB3 3.520 2.940 4.020 3.217 3.027 3.384 . 0 0 "[ . 1]" 1
17 1 3 SER H 1 4 ASP H 4.620 2.210 9.610 4.611 4.548 4.642 . 0 0 "[ . 1]" 1
18 1 3 SER H 1 6 ASP H 4.500 3.100 7.270 4.024 3.595 4.724 . 0 0 "[ . 1]" 1
19 1 3 SER H 1 6 ASP HB2 3.790 3.020 4.660 3.360 3.023 4.353 . 0 0 "[ . 1]" 1
20 1 3 SER H 1 7 PHE H 5.120 3.050 7.310 4.847 4.263 5.441 . 0 0 "[ . 1]" 1
21 1 3 SER HA 1 4 ASP H 2.260 2.110 2.390 2.363 2.216 2.391 0.001 9 0 "[ . 1]" 1
22 1 3 SER HB3 1 4 ASP H 3.380 2.870 3.790 3.114 2.884 3.459 . 0 0 "[ . 1]" 1
23 1 4 ASP H 1 4 ASP HA 2.700 2.470 2.890 2.804 2.777 2.831 . 0 0 "[ . 1]" 1
24 1 4 ASP H 1 4 ASP HB2 2.760 2.520 3.800 3.241 2.628 3.600 . 0 0 "[ . 1]" 1
25 1 4 ASP H 1 4 ASP HB3 3.610 2.120 4.200 2.908 2.432 3.582 . 0 0 "[ . 1]" 1
26 1 4 ASP H 1 5 GLU H 2.690 2.460 2.880 2.684 2.604 2.758 . 0 0 "[ . 1]" 1
27 1 4 ASP H 1 5 GLU HB2 4.970 . 10.600 4.804 4.537 6.145 . 0 0 "[ . 1]" 1
28 1 4 ASP H 1 5 GLU HB3 6.300 . 8.010 6.050 5.060 6.215 . 0 0 "[ . 1]" 1
29 1 4 ASP HA 1 4 ASP HB3 4.730 2.130 10.070 2.451 2.345 3.022 . 0 0 "[ . 1]" 1
30 1 4 ASP HA 1 6 ASP H 3.700 2.960 4.420 4.306 4.063 4.399 . 0 0 "[ . 1]" 1
31 1 4 ASP HB2 1 5 GLU H 2.690 2.460 4.140 3.387 2.653 3.999 . 0 0 "[ . 1]" 1
32 1 4 ASP HB2 1 7 PHE H 4.670 . 9.040 5.302 5.078 5.806 . 0 0 "[ . 1]" 1
33 1 4 ASP HB3 1 5 GLU H 3.960 . 5.400 3.841 2.702 4.060 . 0 0 "[ . 1]" 1
34 1 5 GLU H 1 5 GLU HA 2.870 2.590 3.090 2.839 2.783 2.847 . 0 0 "[ . 1]" 1
35 1 5 GLU H 1 5 GLU HB2 2.320 2.170 3.720 2.362 2.167 3.597 0.003 2 0 "[ . 1]" 1
36 1 5 GLU H 1 5 GLU HB3 3.590 . 4.140 3.432 2.608 3.544 . 0 0 "[ . 1]" 1
37 1 5 GLU H 1 5 GLU HG2 3.330 2.830 3.720 2.938 2.724 3.682 0.106 6 0 "[ . 1]" 1
38 1 5 GLU H 1 5 GLU HG3 4.390 3.090 7.260 3.582 3.098 3.874 . 0 0 "[ . 1]" 1
39 1 5 GLU H 1 6 ASP H 2.540 2.350 2.710 2.555 2.526 2.719 0.009 6 0 "[ . 1]" 1
40 1 5 GLU H 1 7 PHE H 4.260 3.080 7.260 3.912 3.869 3.953 . 0 0 "[ . 1]" 1
41 1 5 GLU H 1 8 LYS H 4.960 3.070 7.310 5.349 5.187 5.576 . 0 0 "[ . 1]" 1
42 1 5 GLU HB2 1 5 GLU HG3 2.470 2.240 2.620 2.278 2.248 2.376 . 0 0 "[ . 1]" 1
43 1 5 GLU HB2 1 6 ASP H 2.770 2.520 3.630 2.962 2.800 3.749 0.119 6 0 "[ . 1]" 1
44 1 5 GLU HB3 1 5 GLU HG3 3.880 2.270 4.970 2.658 2.488 2.953 . 0 0 "[ . 1]" 1
45 1 5 GLU HB3 1 6 ASP H 3.440 2.240 3.870 3.561 3.433 4.040 0.170 6 0 "[ . 1]" 1
46 1 6 ASP H 1 6 ASP HB2 2.550 2.360 2.710 2.436 2.354 2.536 0.006 2 0 "[ . 1]" 1
47 1 6 ASP H 1 6 ASP HB3 2.730 2.490 2.930 2.675 2.571 2.777 . 0 0 "[ . 1]" 1
48 1 6 ASP H 1 7 PHE HB2 5.010 . 9.240 4.634 4.496 4.752 . 0 0 "[ . 1]" 1
49 1 6 ASP HA 1 7 PHE H 3.590 2.940 4.170 3.454 3.444 3.460 . 0 0 "[ . 1]" 1
50 1 6 ASP HA 1 9 ALA H 3.810 3.010 4.740 3.225 3.063 3.345 . 0 0 "[ . 1]" 1
51 1 6 ASP HB2 1 7 PHE H 3.990 3.060 5.630 3.965 3.882 4.035 . 0 0 "[ . 1]" 1
52 1 7 PHE H 1 7 PHE HA 2.920 2.620 3.160 2.798 2.760 2.822 . 0 0 "[ . 1]" 1
53 1 7 PHE H 1 7 PHE HB2 2.540 2.350 2.700 2.438 2.417 2.452 . 0 0 "[ . 1]" 1
54 1 7 PHE H 1 7 PHE HB3 2.700 2.470 2.880 2.613 2.599 2.639 . 0 0 "[ . 1]" 1
55 1 7 PHE H 1 7 PHE QD 4.700 3.130 7.280 4.177 4.174 4.180 . 0 0 "[ . 1]" 1
56 1 7 PHE HA 1 7 PHE QD 3.200 2.790 3.530 3.035 2.946 3.093 . 0 0 "[ . 1]" 1
57 1 7 PHE HA 1 8 LYS H 3.410 2.860 3.840 3.548 3.547 3.549 . 0 0 "[ . 1]" 1
58 1 7 PHE HA 1 9 ALA H 4.750 3.050 7.290 3.971 3.883 4.076 . 0 0 "[ . 1]" 1
59 1 7 PHE HA 1 10 VAL H 3.260 2.790 3.620 3.651 3.638 3.666 0.046 5 0 "[ . 1]" 1
60 1 7 PHE HA 1 11 PHE QD 4.740 3.130 7.290 4.816 4.701 4.910 . 0 0 "[ . 1]" 1
61 1 7 PHE HB2 1 8 LYS H 3.640 2.980 4.260 3.772 3.754 3.786 . 0 0 "[ . 1]" 1
62 1 7 PHE HB2 1 9 ALA H 5.720 3.030 7.350 5.404 5.352 5.460 . 0 0 "[ . 1]" 1
63 1 7 PHE HB3 1 8 LYS H 2.760 2.500 2.970 2.479 2.470 2.486 0.030 5 0 "[ . 1]" 1
64 1 7 PHE QD 1 8 LYS H 4.480 3.110 7.260 3.354 3.282 3.440 . 0 0 "[ . 1]" 1
65 1 7 PHE QD 1 9 ALA HA 4.240 3.100 7.260 7.126 7.054 7.223 . 0 0 "[ . 1]" 1
66 1 7 PHE QD 1 11 PHE HB3 4.080 2.540 10.000 4.555 4.526 4.604 . 0 0 "[ . 1]" 1
67 1 7 PHE QD 1 14 THR HA 4.570 3.130 7.270 6.549 6.433 6.689 . 0 0 "[ . 1]" 1
68 1 7 PHE QD 1 15 ARG H 4.030 2.570 8.970 4.490 4.378 4.655 . 0 0 "[ . 1]" 1
69 1 7 PHE QD 1 15 ARG HG2 3.790 2.650 6.700 3.420 3.226 4.037 . 0 0 "[ . 1]" 1
70 1 7 PHE QE 1 15 ARG H 4.680 2.170 9.560 5.125 5.078 5.161 . 0 0 "[ . 1]" 1
71 1 7 PHE QE 1 15 ARG HA 5.190 3.160 7.310 3.152 3.147 3.159 0.013 4 0 "[ . 1]" 1
72 1 7 PHE QE 1 15 ARG HE 4.370 3.110 7.260 3.312 3.133 3.442 . 0 0 "[ . 1]" 1
73 1 7 PHE QE 1 18 PHE H 4.790 3.120 7.290 6.001 5.995 6.012 . 0 0 "[ . 1]" 1
74 1 7 PHE QE 1 18 PHE HB2 5.230 3.140 7.310 4.559 4.550 4.566 . 0 0 "[ . 1]" 1
75 1 7 PHE QE 1 18 PHE HB3 3.660 2.980 4.330 4.389 4.379 4.400 0.070 5 0 "[ . 1]" 1
76 1 8 LYS H 1 8 LYS HA 2.820 2.550 3.040 2.841 2.836 2.847 . 0 0 "[ . 1]" 1
77 1 8 LYS H 1 8 LYS HB2 3.540 . 4.050 2.599 2.282 3.600 . 0 0 "[ . 1]" 1
78 1 8 LYS H 1 8 LYS HB3 2.250 2.110 3.670 2.816 2.479 3.596 . 0 0 "[ . 1]" 1
79 1 8 LYS H 1 9 ALA H 2.740 2.480 2.940 2.535 2.512 2.556 . 0 0 "[ . 1]" 1
80 1 8 LYS HA 1 8 LYS HB3 6.520 2.270 7.400 2.836 2.378 3.025 . 0 0 "[ . 1]" 1
81 1 8 LYS HA 1 9 ALA H 3.520 2.900 4.040 3.427 3.410 3.446 . 0 0 "[ . 1]" 1
82 1 8 LYS HB2 1 9 ALA H 4.200 2.770 7.250 3.863 3.109 4.136 . 0 0 "[ . 1]" 1
83 1 8 LYS HB3 1 9 ALA H 3.870 3.040 5.270 3.412 3.038 4.209 0.002 6 0 "[ . 1]" 1
84 1 9 ALA H 1 9 ALA HA 2.870 2.580 3.100 2.853 2.852 2.854 . 0 0 "[ . 1]" 1
85 1 9 ALA H 1 9 ALA MB 2.880 2.600 3.100 2.249 2.248 2.250 0.352 9 0 "[ . 1]" 1
86 1 9 ALA H 1 10 VAL H 2.690 2.450 2.880 2.574 2.555 2.591 . 0 0 "[ . 1]" 1
87 1 9 ALA H 1 10 VAL QG 6.120 3.070 7.370 4.339 4.302 4.368 . 0 0 "[ . 1]" 1
88 1 9 ALA H 1 11 PHE H 4.130 3.040 7.250 3.876 3.850 3.899 . 0 0 "[ . 1]" 1
89 1 9 ALA MB 1 10 VAL QG 4.640 3.090 7.240 2.989 2.976 3.002 0.114 5 0 "[ . 1]" 1
90 1 10 VAL H 1 10 VAL HA 2.920 2.620 3.160 2.878 2.877 2.879 . 0 0 "[ . 1]" 1
91 1 10 VAL H 1 10 VAL QG . 2.710 3.320 2.508 2.502 2.511 0.208 4 0 "[ . 1]" 1
92 1 10 VAL H 1 11 PHE HB3 5.520 3.080 7.330 5.614 5.608 5.621 . 0 0 "[ . 1]" 1
93 1 10 VAL HA 1 10 VAL HB 3.570 2.920 4.140 3.010 3.009 3.011 . 0 0 "[ . 1]" 1
94 1 10 VAL HA 1 10 VAL QG 3.940 3.050 4.810 2.143 2.142 2.144 0.908 3 10 [**+-******] 1
95 1 10 VAL HA 1 11 PHE H 3.560 2.920 4.120 3.524 3.522 3.525 . 0 0 "[ . 1]" 1
96 1 10 VAL HB 1 11 PHE H 2.520 2.320 2.690 2.758 2.752 2.764 0.074 6 0 "[ . 1]" 1
97 1 10 VAL HB 1 11 PHE QD 4.970 3.150 7.290 3.856 3.834 3.871 . 0 0 "[ . 1]" 1
98 1 10 VAL MG1 1 10 VAL MG2 3.370 2.890 3.750 2.095 2.095 2.096 0.795 10 10 [****-****+] 1
99 1 10 VAL QG 1 11 PHE H 4.280 3.130 7.250 3.098 3.092 3.108 0.038 7 0 "[ . 1]" 1
100 1 10 VAL QG 1 11 PHE HB2 5.270 . 9.000 4.386 4.375 4.402 . 0 0 "[ . 1]" 1
101 1 10 VAL QG 1 11 PHE QD 5.430 3.110 7.330 3.027 3.016 3.035 0.094 4 0 "[ . 1]" 1
102 1 10 VAL QG 1 11 PHE QE 6.080 3.110 7.370 4.442 4.426 4.452 . 0 0 "[ . 1]" 1
103 1 10 VAL QG 1 11 PHE HZ 5.540 3.090 7.340 6.342 6.327 6.350 . 0 0 "[ . 1]" 1
104 1 11 PHE H 1 11 PHE HA 2.940 2.630 3.180 2.796 2.794 2.799 . 0 0 "[ . 1]" 1
105 1 11 PHE H 1 11 PHE HB3 3.160 2.770 3.460 3.343 3.339 3.350 . 0 0 "[ . 1]" 1
106 1 11 PHE H 1 11 PHE QD 4.160 3.100 7.240 3.061 3.050 3.072 0.050 6 0 "[ . 1]" 1
107 1 11 PHE H 1 11 PHE QE 6.560 3.020 7.390 5.286 5.273 5.298 . 0 0 "[ . 1]" 1
108 1 11 PHE H 1 12 GLY H 2.510 2.330 2.670 2.731 2.724 2.738 0.068 5 0 "[ . 1]" 1
109 1 11 PHE HA 1 11 PHE HB2 4.710 2.150 9.530 2.891 2.888 2.895 . 0 0 "[ . 1]" 1
110 1 11 PHE HB2 1 11 PHE QD 3.270 2.820 3.620 2.751 2.749 2.753 0.071 1 0 "[ . 1]" 1
111 1 11 PHE HB2 1 12 GLY H 3.450 2.890 3.910 3.052 3.025 3.078 . 0 0 "[ . 1]" 1
112 1 11 PHE HB2 1 13 MET H 4.490 3.110 7.270 3.785 3.763 3.798 . 0 0 "[ . 1]" 1
113 1 11 PHE HB3 1 11 PHE QE 4.720 2.140 9.520 4.382 4.381 4.382 . 0 0 "[ . 1]" 1
114 1 11 PHE QD 1 13 MET H 5.000 . 9.240 3.812 3.778 3.836 . 0 0 "[ . 1]" 1
115 1 11 PHE QD 1 14 THR H 6.340 2.980 7.390 5.890 5.866 5.928 . 0 0 "[ . 1]" 1
116 1 11 PHE QD 1 15 ARG HE 5.140 3.150 7.310 5.610 5.399 5.744 . 0 0 "[ . 1]" 1
117 1 11 PHE QE 1 15 ARG HE 3.970 3.060 5.460 5.505 5.492 5.523 0.063 9 0 "[ . 1]" 1
118 1 11 PHE QE 1 17 ALA MB 5.280 3.150 7.310 6.644 6.606 6.673 . 0 0 "[ . 1]" 1
119 1 11 PHE QE 1 29 LEU HB3 4.050 3.060 6.380 4.227 3.828 4.877 . 0 0 "[ . 1]" 1
120 1 11 PHE QE 1 29 LEU MD2 6.740 3.030 7.410 5.006 4.137 6.038 . 0 0 "[ . 1]" 1
121 1 11 PHE QE 1 30 LYS H 5.420 3.090 7.320 5.566 5.348 5.860 . 0 0 "[ . 1]" 1
122 1 11 PHE QE 1 30 LYS HA 4.000 3.070 5.710 5.505 5.131 5.713 0.003 3 0 "[ . 1]" 1
123 1 11 PHE HZ 1 19 ALA MB 4.620 3.130 7.270 5.937 5.847 6.039 . 0 0 "[ . 1]" 1
124 1 11 PHE HZ 1 21 LEU MD2 4.620 3.120 7.270 7.282 7.278 7.286 0.016 9 0 "[ . 1]" 1
125 1 11 PHE HZ 1 30 LYS H 5.290 . 8.980 6.351 6.057 6.688 . 0 0 "[ . 1]" 1
126 1 12 GLY H 1 12 GLY HA3 2.510 2.320 2.670 2.918 2.917 2.920 0.250 1 0 "[ . 1]" 1
127 1 12 GLY HA2 1 13 MET HB3 4.400 3.060 7.270 5.994 5.970 6.019 . 0 0 "[ . 1]" 1
128 1 12 GLY HA3 1 13 MET H 4.050 3.070 6.290 2.978 2.968 2.989 0.102 8 0 "[ . 1]" 1
129 1 13 MET H 1 13 MET HA 3.030 2.680 3.300 2.947 2.947 2.948 . 0 0 "[ . 1]" 1
130 1 13 MET H 1 13 MET HB2 3.510 2.930 4.020 2.883 2.855 2.907 0.075 6 0 "[ . 1]" 1
131 1 13 MET H 1 13 MET HB3 2.730 2.480 2.930 2.770 2.744 2.798 . 0 0 "[ . 1]" 1
132 1 13 MET H 1 13 MET HG2 3.700 2.980 5.270 4.763 4.673 4.893 . 0 0 "[ . 1]" 1
133 1 13 MET H 1 13 MET HG3 4.550 2.280 7.270 4.563 4.548 4.583 . 0 0 "[ . 1]" 1
134 1 13 MET HA 1 14 THR H 2.490 2.310 2.640 2.386 2.357 2.409 . 0 0 "[ . 1]" 1
135 1 13 MET HB2 1 13 MET HG2 3.030 2.110 3.280 2.774 2.491 2.966 . 0 0 "[ . 1]" 1
136 1 13 MET HB2 1 13 MET HG3 2.440 2.270 3.180 2.828 2.692 3.019 . 0 0 "[ . 1]" 1
137 1 13 MET HB3 1 13 MET HG3 3.450 2.260 3.900 2.754 2.473 2.946 . 0 0 "[ . 1]" 1
138 1 13 MET HB3 1 18 PHE HB3 3.910 3.000 5.120 5.160 5.151 5.172 0.052 9 0 "[ . 1]" 1
139 1 13 MET HG2 1 14 THR H 3.010 . 5.030 2.946 2.454 3.648 . 0 0 "[ . 1]" 1
140 1 14 THR H 1 14 THR HA 2.730 2.490 2.930 2.747 2.735 2.754 . 0 0 "[ . 1]" 1
141 1 14 THR H 1 17 ALA MB 3.690 2.990 4.390 4.161 4.111 4.201 . 0 0 "[ . 1]" 1
142 1 14 THR HA 1 15 ARG H 2.150 2.020 2.270 2.175 2.170 2.180 . 0 0 "[ . 1]" 1
143 1 15 ARG H 1 15 ARG HA 2.820 2.550 3.040 2.768 2.766 2.769 . 0 0 "[ . 1]" 1
144 1 15 ARG H 1 15 ARG HB2 3.540 2.930 4.070 3.551 3.545 3.553 . 0 0 "[ . 1]" 1
145 1 15 ARG H 1 15 ARG HB3 2.200 2.060 2.330 2.278 2.262 2.283 . 0 0 "[ . 1]" 1
146 1 15 ARG H 1 15 ARG HG2 3.480 2.920 3.960 3.382 2.739 3.456 0.181 7 0 "[ . 1]" 1
147 1 15 ARG H 1 15 ARG HG3 4.160 2.500 10.040 2.852 2.759 3.601 . 0 0 "[ . 1]" 1
148 1 15 ARG H 1 16 SER H 2.810 2.540 3.030 2.731 2.728 2.734 . 0 0 "[ . 1]" 1
149 1 15 ARG HA 1 15 ARG HB3 2.950 2.620 3.200 2.573 2.569 2.583 0.051 4 0 "[ . 1]" 1
150 1 15 ARG HA 1 15 ARG HE 4.320 3.090 7.260 4.248 4.012 4.310 . 0 0 "[ . 1]" 1
151 1 15 ARG HA 1 15 ARG HG3 3.640 2.960 4.280 3.609 3.562 3.615 . 0 0 "[ . 1]" 1
152 1 15 ARG HA 1 16 SER H 3.530 2.910 4.050 3.467 3.455 3.471 . 0 0 "[ . 1]" 1
153 1 15 ARG HA 1 18 PHE H 3.490 2.910 3.980 3.371 3.355 3.384 . 0 0 "[ . 1]" 1
154 1 15 ARG HB2 1 15 ARG HD2 3.560 2.930 4.120 3.495 2.901 3.564 0.029 7 0 "[ . 1]" 1
155 1 15 ARG HB2 1 15 ARG HG2 2.780 2.500 2.990 2.724 2.691 3.012 0.022 7 0 "[ . 1]" 1
156 1 15 ARG HB3 1 15 ARG HD3 3.970 3.040 5.460 3.773 3.757 3.826 . 0 0 "[ . 1]" 1
157 1 15 ARG HB3 1 15 ARG HG2 2.240 2.090 2.380 2.260 2.250 2.334 . 0 0 "[ . 1]" 1
158 1 15 ARG HB3 1 16 SER H 3.510 2.920 4.020 3.897 3.890 3.907 . 0 0 "[ . 1]" 1
159 1 15 ARG HD2 1 15 ARG HE 2.880 2.600 3.100 2.882 2.799 2.893 . 0 0 "[ . 1]" 1
160 1 15 ARG HD2 1 15 ARG HG2 4.500 2.290 9.720 2.444 2.429 2.455 . 0 0 "[ . 1]" 1
161 1 15 ARG HD3 1 15 ARG HG2 4.480 2.320 9.750 2.969 2.469 3.025 . 0 0 "[ . 1]" 1
162 1 15 ARG HE 1 15 ARG HG3 4.010 2.580 8.760 3.711 2.609 3.944 . 0 0 "[ . 1]" 1
163 1 15 ARG HG2 1 16 SER H 6.310 3.050 7.390 3.788 2.942 3.906 0.108 7 0 "[ . 1]" 1
164 1 15 ARG HG2 1 16 SER HB2 4.850 2.040 10.620 5.034 3.978 5.516 . 0 0 "[ . 1]" 1
165 1 15 ARG HG2 1 16 SER HB3 6.080 . 8.230 6.268 5.209 6.656 . 0 0 "[ . 1]" 1
166 1 16 SER HA 1 16 SER HB3 4.610 2.630 7.280 2.876 2.666 3.024 . 0 0 "[ . 1]" 1
167 1 16 SER HB2 1 17 ALA H 3.710 . 4.430 3.303 2.721 4.026 . 0 0 "[ . 1]" 1
168 1 16 SER HB3 1 17 ALA H 2.670 2.450 3.900 2.809 2.497 3.218 . 0 0 "[ . 1]" 1
169 1 17 ALA H 1 17 ALA MB 2.890 2.610 3.110 2.250 2.249 2.251 0.361 4 0 "[ . 1]" 1
170 1 17 ALA H 1 18 PHE H 2.700 2.470 2.890 2.515 2.507 2.521 . 0 0 "[ . 1]" 1
171 1 17 ALA HA 1 18 PHE QD 3.890 3.050 5.030 5.108 5.101 5.113 0.083 5 0 "[ . 1]" 1
172 1 17 ALA MB 1 18 PHE H 3.120 2.740 3.410 2.688 2.680 2.701 0.060 1 0 "[ . 1]" 1
173 1 17 ALA MB 1 18 PHE HA 4.690 3.140 7.280 3.872 3.870 3.873 . 0 0 "[ . 1]" 1
174 1 17 ALA MB 1 18 PHE HB3 5.870 3.130 7.350 5.298 5.292 5.307 . 0 0 "[ . 1]" 1
175 1 18 PHE H 1 18 PHE QD 4.110 3.090 10.100 3.030 3.020 3.037 0.070 7 0 "[ . 1]" 1
176 1 18 PHE H 1 19 ALA H 2.630 2.410 2.810 2.472 2.465 2.478 . 0 0 "[ . 1]" 1
177 1 18 PHE H 1 20 ASN H 4.000 3.030 5.700 3.966 3.939 3.977 . 0 0 "[ . 1]" 1
178 1 18 PHE HA 1 18 PHE HB2 4.290 2.440 9.930 2.928 2.927 2.929 . 0 0 "[ . 1]" 1
179 1 18 PHE HA 1 18 PHE HB3 4.240 2.460 9.970 2.767 2.766 2.769 . 0 0 "[ . 1]" 1
180 1 18 PHE HA 1 21 LEU HB2 3.400 2.870 3.830 3.824 3.821 3.828 . 0 0 "[ . 1]" 1
181 1 18 PHE HB2 1 18 PHE QD 2.970 2.660 3.210 2.751 2.743 2.755 . 0 0 "[ . 1]" 1
182 1 18 PHE QD 1 19 ALA H 4.910 3.140 7.290 4.605 4.600 4.609 . 0 0 "[ . 1]" 1
183 1 18 PHE QD 1 19 ALA HA 5.370 3.140 7.320 5.614 5.604 5.623 . 0 0 "[ . 1]" 1
184 1 18 PHE QD 1 19 ALA MB 5.040 3.150 7.300 5.612 5.594 5.619 . 0 0 "[ . 1]" 1
185 1 19 ALA H 1 19 ALA HA 2.810 2.540 3.030 2.792 2.788 2.801 . 0 0 "[ . 1]" 1
186 1 19 ALA H 1 19 ALA MB 2.870 2.600 3.080 2.233 2.232 2.235 0.368 10 0 "[ . 1]" 1
187 1 19 ALA H 1 20 ASN HB3 6.350 3.030 7.390 6.090 5.628 6.228 . 0 0 "[ . 1]" 1
188 1 19 ALA H 1 20 ASN HD22 4.380 3.070 7.270 5.852 5.188 7.289 0.019 9 0 "[ . 1]" 1
189 1 19 ALA HA 1 20 ASN H 3.460 2.880 3.930 3.429 3.425 3.431 . 0 0 "[ . 1]" 1
190 1 19 ALA HA 1 21 LEU H 3.890 2.990 5.060 3.483 3.479 3.485 . 0 0 "[ . 1]" 1
191 1 19 ALA HA 1 26 GLN HE21 4.770 3.140 7.290 5.205 4.328 6.535 . 0 0 "[ . 1]" 1
192 1 19 ALA HA 1 26 GLN HE22 4.010 3.060 5.790 4.539 4.084 5.003 . 0 0 "[ . 1]" 1
193 1 19 ALA MB 1 20 ASN H 3.790 3.010 4.680 2.966 2.960 2.977 0.050 10 0 "[ . 1]" 1
194 1 19 ALA MB 1 21 LEU H 5.260 3.120 7.320 4.287 4.285 4.290 . 0 0 "[ . 1]" 1
195 1 19 ALA MB 1 26 GLN HE21 6.870 3.000 7.420 5.892 5.375 6.790 . 0 0 "[ . 1]" 1
196 1 19 ALA MB 1 26 GLN HE22 5.870 3.060 7.360 5.055 4.791 5.473 . 0 0 "[ . 1]" 1
197 1 20 ASN H 1 20 ASN HA 3.230 2.780 3.570 2.804 2.802 2.806 . 0 0 "[ . 1]" 1
198 1 20 ASN H 1 20 ASN HB2 2.410 2.240 2.570 2.248 2.098 2.374 0.142 9 0 "[ . 1]" 1
199 1 20 ASN H 1 20 ASN HB3 3.570 2.960 4.110 3.454 3.081 3.574 . 0 0 "[ . 1]" 1
200 1 20 ASN H 1 20 ASN HD22 4.310 3.100 7.260 4.087 3.634 5.080 . 0 0 "[ . 1]" 1
201 1 20 ASN HA 1 21 LEU H 3.490 2.900 3.980 3.414 3.412 3.415 . 0 0 "[ . 1]" 1
202 1 20 ASN HB2 1 20 ASN HD21 4.400 2.370 9.820 2.842 2.387 3.562 . 0 0 "[ . 1]" 1
203 1 20 ASN HB2 1 21 LEU H 5.540 3.090 7.330 3.319 3.174 3.741 . 0 0 "[ . 1]" 1
204 1 20 ASN HB3 1 20 ASN HD21 3.840 2.630 7.960 3.358 2.649 3.536 . 0 0 "[ . 1]" 1
205 1 20 ASN HB3 1 20 ASN HD22 3.930 3.040 5.240 4.001 3.654 4.089 . 0 0 "[ . 1]" 1
206 1 20 ASN HB3 1 21 LEU H 3.720 2.970 4.470 3.751 3.302 3.950 . 0 0 "[ . 1]" 1
207 1 21 LEU H 1 21 LEU HA 2.950 2.640 3.200 2.930 2.925 2.933 . 0 0 "[ . 1]" 1
208 1 21 LEU H 1 21 LEU HB3 3.090 2.730 3.360 3.384 3.376 3.388 0.028 7 0 "[ . 1]" 1
209 1 21 LEU H 1 21 LEU MD1 5.240 3.140 7.310 3.056 3.036 3.065 0.104 2 0 "[ . 1]" 1
210 1 21 LEU H 1 21 LEU MD2 4.410 3.120 7.260 4.004 3.988 4.022 . 0 0 "[ . 1]" 1
211 1 21 LEU HB2 1 21 LEU MD1 3.470 2.930 3.920 2.518 2.516 2.519 0.414 2 0 "[ . 1]" 1
212 1 21 LEU HB3 1 26 GLN HE22 5.500 3.100 7.330 7.135 6.728 7.334 0.004 7 0 "[ . 1]" 1
213 1 22 PRO HA 1 23 LEU H 2.200 2.060 2.320 2.322 2.317 2.326 0.006 7 0 "[ . 1]" 1
214 1 22 PRO HA 1 23 LEU HA 4.970 . 9.280 4.315 4.312 4.317 . 0 0 "[ . 1]" 1
215 1 23 LEU H 1 23 LEU HA 2.750 2.510 2.950 2.811 2.790 2.819 . 0 0 "[ . 1]" 1
216 1 23 LEU H 1 24 TRP H 2.910 2.610 3.150 2.621 2.596 2.672 0.014 4 0 "[ . 1]" 1
217 1 23 LEU H 1 24 TRP HB3 6.360 3.010 7.390 6.018 5.662 6.184 . 0 0 "[ . 1]" 1
218 1 23 LEU H 1 24 TRP HD1 4.410 3.100 7.270 4.458 3.614 5.739 . 0 0 "[ . 1]" 1
219 1 23 LEU HA 1 23 LEU HB2 3.130 2.740 3.430 2.970 2.918 3.022 . 0 0 "[ . 1]" 1
220 1 23 LEU HA 1 24 TRP H 3.540 2.920 4.080 3.432 3.403 3.452 . 0 0 "[ . 1]" 1
221 1 23 LEU HA 1 24 TRP HD1 5.210 3.050 7.310 6.100 5.463 7.010 . 0 0 "[ . 1]" 1
222 1 23 LEU HA 1 26 GLN HB3 4.320 2.420 9.900 3.310 2.856 3.652 . 0 0 "[ . 1]" 1
223 1 23 LEU HA 1 26 GLN HE22 4.710 3.110 7.290 3.754 3.246 4.142 . 0 0 "[ . 1]" 1
224 1 23 LEU HA 1 26 GLN HG3 4.280 . 11.700 4.688 4.223 4.991 . 0 0 "[ . 1]" 1
225 1 23 LEU HB2 1 24 TRP H 3.260 2.830 3.600 3.206 3.007 3.377 . 0 0 "[ . 1]" 1
226 1 23 LEU HB2 1 24 TRP HD1 5.090 3.110 7.310 4.554 3.830 5.464 . 0 0 "[ . 1]" 1
227 1 24 TRP H 1 24 TRP HA 2.860 2.580 3.080 2.775 2.774 2.775 . 0 0 "[ . 1]" 1
228 1 24 TRP H 1 24 TRP HB3 3.520 2.950 4.010 3.453 3.192 3.563 . 0 0 "[ . 1]" 1
229 1 24 TRP H 1 24 TRP HE1 5.580 3.100 7.340 5.323 4.768 6.228 . 0 0 "[ . 1]" 1
230 1 24 TRP H 1 25 LYS H 2.760 2.510 2.960 2.798 2.783 2.847 . 0 0 "[ . 1]" 1
231 1 24 TRP HA 1 24 TRP HD1 3.900 3.020 5.070 3.690 3.478 3.959 . 0 0 "[ . 1]" 1
232 1 24 TRP HA 1 24 TRP HE3 3.560 2.920 4.120 3.566 3.258 3.800 . 0 0 "[ . 1]" 1
233 1 24 TRP HA 1 25 LYS H 4.750 3.070 7.290 3.543 3.537 3.558 . 0 0 "[ . 1]" 1
234 1 24 TRP HA 1 27 GLN H 3.710 2.980 4.450 3.740 3.601 3.859 . 0 0 "[ . 1]" 1
235 1 24 TRP HB2 1 25 LYS H 4.540 2.260 9.680 2.861 2.684 3.186 . 0 0 "[ . 1]" 1
236 1 24 TRP HB3 1 24 TRP HD1 3.810 3.030 4.730 3.824 3.760 3.877 . 0 0 "[ . 1]" 1
237 1 24 TRP HB3 1 24 TRP HE1 5.250 3.090 7.310 5.249 5.220 5.272 . 0 0 "[ . 1]" 1
238 1 24 TRP HB3 1 26 GLN H 5.000 3.080 7.300 5.059 4.746 5.228 . 0 0 "[ . 1]" 1
239 1 24 TRP HD1 1 25 LYS H 5.210 3.090 7.310 5.148 4.748 5.666 . 0 0 "[ . 1]" 1
240 1 24 TRP HE3 1 25 LYS H 4.550 3.100 7.280 5.317 4.334 5.785 . 0 0 "[ . 1]" 1
241 1 25 LYS H 1 25 LYS HB3 3.870 2.630 8.040 2.832 2.643 3.095 . 0 0 "[ . 1]" 1
242 1 25 LYS H 1 25 LYS HG3 4.550 3.120 7.270 4.469 4.370 4.566 . 0 0 "[ . 1]" 1
243 1 25 LYS H 1 26 GLN H 2.440 2.260 2.590 2.498 2.464 2.547 . 0 0 "[ . 1]" 1
244 1 25 LYS H 1 27 GLN H 4.350 3.090 7.270 4.133 4.095 4.189 . 0 0 "[ . 1]" 1
245 1 25 LYS HA 1 25 LYS HB2 4.670 2.180 9.570 2.635 2.535 2.774 . 0 0 "[ . 1]" 1
246 1 25 LYS HA 1 25 LYS HB3 3.510 2.910 4.020 2.985 2.916 3.019 . 0 0 "[ . 1]" 1
247 1 25 LYS HA 1 25 LYS HG3 3.880 2.620 8.080 3.465 3.294 3.571 . 0 0 "[ . 1]" 1
248 1 25 LYS HA 1 26 GLN H 3.500 2.910 4.000 3.456 3.448 3.460 . 0 0 "[ . 1]" 1
249 1 25 LYS HA 1 28 ASN H 3.530 2.930 4.050 3.658 3.605 3.706 . 0 0 "[ . 1]" 1
250 1 25 LYS HA 1 28 ASN HB2 4.410 . 9.030 4.039 3.690 4.460 . 0 0 "[ . 1]" 1
251 1 25 LYS HA 1 29 LEU H 5.010 3.100 7.300 5.289 4.917 5.772 . 0 0 "[ . 1]" 1
252 1 25 LYS HB3 1 25 LYS HG2 2.980 2.650 3.240 2.968 2.896 3.016 . 0 0 "[ . 1]" 1
253 1 25 LYS HB3 1 26 GLN H 3.050 2.700 3.320 3.053 3.004 3.168 . 0 0 "[ . 1]" 1
254 1 25 LYS HD2 1 26 GLN H 3.830 3.030 4.860 4.427 3.966 4.809 . 0 0 "[ . 1]" 1
255 1 25 LYS HD2 1 26 GLN HA 4.470 2.900 7.260 4.136 3.448 4.727 . 0 0 "[ . 1]" 1
256 1 25 LYS HD2 1 28 ASN HB2 4.480 . 9.030 5.567 3.047 7.262 . 0 0 "[ . 1]" 1
257 1 25 LYS HD3 1 26 GLN HA 4.240 3.110 7.480 4.584 3.706 6.251 . 0 0 "[ . 1]" 1
258 1 25 LYS HG3 1 26 GLN H 5.110 3.140 7.310 5.418 5.385 5.450 . 0 0 "[ . 1]" 1
259 1 26 GLN H 1 26 GLN HA 2.810 2.540 3.030 2.830 2.806 2.852 . 0 0 "[ . 1]" 1
260 1 26 GLN H 1 26 GLN HB3 3.340 2.860 3.720 3.011 2.861 3.318 . 0 0 "[ . 1]" 1
261 1 26 GLN H 1 26 GLN HG2 4.160 2.530 7.240 4.607 4.520 4.662 . 0 0 "[ . 1]" 1
262 1 26 GLN H 1 26 GLN HG3 3.590 2.960 4.730 4.048 3.628 4.224 . 0 0 "[ . 1]" 1
263 1 26 GLN HA 1 26 GLN HB2 2.870 2.580 3.100 2.720 2.629 2.880 . 0 0 "[ . 1]" 1
264 1 26 GLN HA 1 26 GLN HG3 4.610 2.020 7.270 2.177 2.029 2.289 . 0 0 "[ . 1]" 1
265 1 26 GLN HA 1 27 GLN H 3.510 2.910 4.020 3.456 3.445 3.459 . 0 0 "[ . 1]" 1
266 1 26 GLN HA 1 29 LEU H 3.410 2.860 3.850 3.278 3.118 3.476 . 0 0 "[ . 1]" 1
267 1 26 GLN HA 1 29 LEU HB2 4.700 2.150 9.530 2.887 2.439 3.594 . 0 0 "[ . 1]" 1
268 1 26 GLN HB2 1 26 GLN HE22 4.870 3.090 7.290 3.556 3.285 3.858 . 0 0 "[ . 1]" 1
269 1 26 GLN HB3 1 26 GLN HE21 3.220 2.780 3.560 3.270 2.845 3.550 . 0 0 "[ . 1]" 1
270 1 26 GLN HB3 1 26 GLN HE22 3.880 3.040 4.990 4.286 4.141 4.471 . 0 0 "[ . 1]" 1
271 1 26 GLN HB3 1 26 GLN HG3 2.990 2.340 3.240 2.959 2.887 3.002 . 0 0 "[ . 1]" 1
272 1 26 GLN HB3 1 27 GLN H 3.410 2.880 3.840 3.137 3.030 3.368 . 0 0 "[ . 1]" 1
273 1 26 GLN HG2 1 30 LYS H 2.920 . 4.920 4.521 3.906 4.919 . 0 0 "[ . 1]" 1
274 1 27 GLN H 1 28 ASN H 2.680 2.460 2.860 2.669 2.661 2.715 . 0 0 "[ . 1]" 1
275 1 27 GLN H 1 28 ASN HB2 4.400 . 9.020 4.946 4.733 5.193 . 0 0 "[ . 1]" 1
276 1 27 GLN HA 1 28 ASN H 3.310 2.830 3.690 3.498 3.490 3.537 . 0 0 "[ . 1]" 1
277 1 27 GLN HB2 1 27 GLN HG2 3.410 2.680 4.230 2.947 2.670 3.030 0.010 2 0 "[ . 1]" 1
278 1 27 GLN HB2 1 27 GLN HG3 2.480 2.290 2.640 2.419 2.260 2.589 0.030 2 0 "[ . 1]" 1
279 1 27 GLN HB2 1 28 ASN H 3.090 2.730 3.370 3.060 2.728 3.369 0.002 2 0 "[ . 1]" 1
280 1 27 GLN HG2 1 28 ASN H 5.310 3.120 7.320 5.000 4.603 5.232 . 0 0 "[ . 1]" 1
281 1 28 ASN H 1 28 ASN HA 2.920 2.620 3.160 2.841 2.789 2.886 . 0 0 "[ . 1]" 1
282 1 28 ASN H 1 28 ASN HB2 2.730 2.280 2.920 2.503 2.305 2.764 . 0 0 "[ . 1]" 1
283 1 28 ASN H 1 28 ASN HB3 2.510 2.320 2.890 2.605 2.403 2.773 . 0 0 "[ . 1]" 1
284 1 28 ASN HA 1 29 LEU H 3.600 2.950 4.190 3.541 3.534 3.544 . 0 0 "[ . 1]" 1
285 1 28 ASN HA 1 30 LYS H 4.570 3.070 7.280 4.508 4.172 4.893 . 0 0 "[ . 1]" 1
286 1 29 LEU H 1 29 LEU HA 2.820 2.550 3.030 2.820 2.770 2.902 . 0 0 "[ . 1]" 1
287 1 29 LEU H 1 29 LEU HB2 2.090 . 2.210 2.128 2.048 2.375 0.165 9 0 "[ . 1]" 1
288 1 29 LEU H 1 29 LEU HB3 3.390 2.690 4.160 3.292 3.152 3.602 . 0 0 "[ . 1]" 1
289 1 29 LEU H 1 29 LEU MD1 4.620 3.120 7.280 4.174 4.086 4.313 . 0 0 "[ . 1]" 1
290 1 29 LEU H 1 29 LEU MD2 5.640 3.110 7.340 3.639 2.729 4.184 0.381 4 0 "[ . 1]" 1
291 1 29 LEU H 1 29 LEU HG 3.270 2.830 3.620 3.654 2.805 4.127 0.507 4 1 "[ +. 1]" 1
292 1 29 LEU HA 1 29 LEU HB2 4.390 2.370 9.830 2.854 2.770 3.020 . 0 0 "[ . 1]" 1
293 1 29 LEU HA 1 29 LEU HB3 4.460 2.320 9.750 2.792 2.508 2.909 . 0 0 "[ . 1]" 1
294 1 29 LEU HA 1 29 LEU MD2 4.420 2.350 9.800 2.055 1.937 2.128 0.413 8 0 "[ . 1]" 1
295 1 29 LEU HA 1 30 LYS H 3.470 2.910 3.950 3.536 3.522 3.544 . 0 0 "[ . 1]" 1
296 1 29 LEU HB2 1 29 LEU MD1 3.550 2.920 4.090 2.617 2.404 3.184 0.516 2 2 "[-+ . 1]" 1
297 1 29 LEU HB2 1 29 LEU MD2 3.920 2.610 8.210 3.040 2.473 3.200 0.137 4 0 "[ . 1]" 1
298 1 29 LEU HB2 1 30 LYS H 3.240 2.800 3.580 3.085 2.571 3.375 0.229 9 0 "[ . 1]" 1
299 1 29 LEU HB3 1 29 LEU MD2 2.990 2.660 3.250 2.632 2.439 3.190 0.221 1 0 "[ . 1]" 1
300 1 29 LEU HB3 1 30 LYS H 3.010 2.670 3.280 2.981 2.689 3.525 0.245 9 0 "[ . 1]" 1
301 1 29 LEU MD1 1 29 LEU MD2 3.370 2.890 3.750 2.080 2.068 2.093 0.822 5 10 [****+****-] 1
302 1 29 LEU MD1 1 30 LYS H 6.700 3.000 7.410 4.610 4.510 4.709 . 0 0 "[ . 1]" 1
303 1 29 LEU MD2 1 30 LYS H 4.970 . 9.270 4.208 4.043 4.441 . 0 0 "[ . 1]" 1
304 1 29 LEU MD2 1 30 LYS HB2 6.710 2.400 7.400 5.833 5.395 6.446 . 0 0 "[ . 1]" 1
305 1 29 LEU MD2 1 30 LYS HB3 6.100 . 8.820 6.138 5.893 6.536 . 0 0 "[ . 1]" 1
306 1 30 LYS H 1 30 LYS HA 2.840 2.570 3.060 2.794 2.790 2.801 . 0 0 "[ . 1]" 1
307 1 30 LYS H 1 30 LYS HG2 4.540 3.060 7.270 4.502 4.446 4.579 . 0 0 "[ . 1]" 1
308 1 30 LYS H 1 30 LYS HG3 4.470 3.120 7.340 4.466 4.366 4.616 . 0 0 "[ . 1]" 1
309 1 30 LYS H 1 31 LYS H 2.700 2.470 2.890 2.712 2.669 2.777 . 0 0 "[ . 1]" 1
310 1 30 LYS H 1 31 LYS HB3 5.510 3.070 7.340 5.075 5.041 5.120 . 0 0 "[ . 1]" 1
311 1 30 LYS H 1 32 GLU H 3.530 2.920 4.060 3.945 3.835 4.013 . 0 0 "[ . 1]" 1
312 1 30 LYS H 1 33 LYS H 4.570 3.070 7.270 5.128 4.840 5.316 . 0 0 "[ . 1]" 1
313 1 30 LYS HA 1 30 LYS HG2 4.270 2.440 10.040 3.143 2.537 3.620 . 0 0 "[ . 1]" 1
314 1 30 LYS HA 1 30 LYS HG3 4.370 2.290 9.850 2.774 2.331 3.602 . 0 0 "[ . 1]" 1
315 1 30 LYS HB2 1 30 LYS HG2 2.970 2.400 3.200 2.892 2.662 3.018 . 0 0 "[ . 1]" 1
316 1 30 LYS HB2 1 30 LYS HG3 2.700 2.480 3.150 2.520 2.269 2.723 0.211 10 0 "[ . 1]" 1
317 1 30 LYS HB3 1 30 LYS HG2 2.280 2.130 3.130 2.503 2.243 2.974 . 0 0 "[ . 1]" 1
318 1 30 LYS HB3 1 30 LYS HG3 3.000 . 3.240 2.876 2.643 3.002 . 0 0 "[ . 1]" 1
319 1 30 LYS HG2 1 31 LYS H 3.390 2.850 4.220 4.096 3.872 4.219 . 0 0 "[ . 1]" 1
320 1 30 LYS HG2 1 35 LEU H 3.770 2.360 4.610 4.194 3.472 4.592 . 0 0 "[ . 1]" 1
321 1 30 LYS HG3 1 31 LYS H 3.800 2.580 4.700 4.651 4.338 4.719 0.019 5 0 "[ . 1]" 1
322 1 31 LYS H 1 31 LYS HA 2.910 2.620 3.140 2.875 2.872 2.878 . 0 0 "[ . 1]" 1
323 1 31 LYS H 1 31 LYS HB2 4.090 2.540 10.330 2.535 2.531 2.538 0.009 10 0 "[ . 1]" 1
324 1 31 LYS H 1 31 LYS HB3 2.860 2.580 3.090 2.577 2.573 2.582 0.007 5 0 "[ . 1]" 1
325 1 31 LYS H 1 32 GLU H 2.360 2.180 2.510 2.410 2.397 2.422 . 0 0 "[ . 1]" 1
326 1 31 LYS H 1 32 GLU HB3 4.780 3.120 7.290 4.691 4.596 4.778 . 0 0 "[ . 1]" 1
327 1 31 LYS H 1 32 GLU HG2 6.900 2.880 7.420 6.853 6.788 6.910 . 0 0 "[ . 1]" 1
328 1 31 LYS H 1 32 GLU HG3 6.760 3.030 7.550 6.818 6.767 6.933 . 0 0 "[ . 1]" 1
329 1 31 LYS HA 1 32 GLU HB2 5.800 3.080 7.350 5.820 5.759 5.871 . 0 0 "[ . 1]" 1
330 1 32 GLU H 1 32 GLU HB3 2.470 2.290 2.620 2.522 2.420 2.596 . 0 0 "[ . 1]" 1
331 1 32 GLU H 1 32 GLU HG2 4.610 2.940 7.270 4.524 4.403 4.610 . 0 0 "[ . 1]" 1
332 1 32 GLU H 1 32 GLU HG3 4.410 3.120 7.460 4.442 4.394 4.618 . 0 0 "[ . 1]" 1
333 1 32 GLU H 1 33 LYS H 2.720 2.490 2.910 2.647 2.604 2.716 . 0 0 "[ . 1]" 1
334 1 33 LYS H 1 33 LYS HB2 2.490 2.310 3.910 2.844 2.375 3.558 . 0 0 "[ . 1]" 1
335 1 33 LYS H 1 33 LYS HB3 3.750 . 4.540 3.627 3.133 3.920 . 0 0 "[ . 1]" 1
336 1 33 LYS H 1 33 LYS HD2 4.290 . 7.230 4.946 3.825 6.034 . 0 0 "[ . 1]" 1
337 1 33 LYS HB2 1 33 LYS HD2 2.840 . 3.050 2.766 2.139 3.057 0.007 5 0 "[ . 1]" 1
338 1 33 LYS HB2 1 33 LYS HD3 2.210 2.070 2.970 2.596 2.201 2.831 . 0 0 "[ . 1]" 1
339 1 33 LYS HB2 1 34 LEU H 4.830 . 7.290 3.028 1.943 4.572 . 0 0 "[ . 1]" 1
340 1 33 LYS HB2 1 34 LEU MD2 4.100 2.190 8.500 4.465 2.618 5.752 . 0 0 "[ . 1]" 1
341 1 33 LYS HB3 1 34 LEU H 2.970 2.650 5.080 3.306 2.669 4.453 . 0 0 "[ . 1]" 1
342 1 33 LYS HB3 1 34 LEU MD2 3.210 2.780 4.430 3.706 2.779 4.429 0.001 5 0 "[ . 1]" 1
343 1 33 LYS HD2 1 33 LYS HG2 2.520 2.310 3.250 2.975 2.902 3.031 . 0 0 "[ . 1]" 1
344 1 33 LYS HD2 1 33 LYS HG3 2.420 2.230 2.670 2.323 2.231 2.579 . 0 0 "[ . 1]" 1
345 1 33 LYS HD3 1 33 LYS HG2 3.080 2.140 3.360 2.641 2.345 2.800 . 0 0 "[ . 1]" 1
346 1 33 LYS HG2 1 34 LEU HA 5.270 2.690 7.320 5.863 4.329 6.851 . 0 0 "[ . 1]" 1
347 1 33 LYS HG3 1 34 LEU HA 4.820 3.130 7.740 6.065 3.957 6.959 . 0 0 "[ . 1]" 1
348 1 34 LEU H 1 34 LEU HA 2.900 2.620 3.120 2.805 2.761 2.846 . 0 0 "[ . 1]" 1
349 1 34 LEU H 1 34 LEU MD2 4.180 2.490 10.030 3.364 2.440 4.188 0.050 5 0 "[ . 1]" 1
350 1 35 LEU H 1 35 LEU MD2 4.520 3.130 7.270 4.149 3.303 4.730 . 0 0 "[ . 1]" 1
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