NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615372 |
5gwg   |
36019 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5gwg
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 691
_Distance_constraint_stats_list.Viol_count 2205
_Distance_constraint_stats_list.Viol_total 8084.454
_Distance_constraint_stats_list.Viol_max 0.904
_Distance_constraint_stats_list.Viol_rms 0.0886
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0292
_Distance_constraint_stats_list.Viol_average_violations_only 0.1833
_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 ARG 0.345 0.149 15 0 "[ . 1 . 2]"
1 3 VAL 14.837 0.904 17 9 "[ * .** ** *.-+* 2]"
1 4 ARG 8.388 0.646 15 3 "[ * . 1 -+ 2]"
1 5 ARG 15.976 0.705 11 6 "[ * * * 1+ -* 2]"
1 6 THR 16.317 0.705 11 3 "[ - * 1+ . 2]"
1 7 LEU 18.096 0.496 19 0 "[ . 1 . 2]"
1 8 GLN 19.006 0.540 16 1 "[ . 1 .+ 2]"
1 9 CYS 21.459 0.540 16 1 "[ . 1 .+ 2]"
1 10 SER 2.243 0.298 7 0 "[ . 1 . 2]"
1 11 CYS 2.519 0.567 3 1 "[ + . 1 . 2]"
1 12 ARG 20.722 0.559 7 1 "[ . + 1 . 2]"
1 13 ARG 29.729 0.539 16 4 "[* * . 1 .+ -2]"
1 14 VAL 22.541 0.566 9 6 "[* * . +1 * .* -2]"
1 15 CYS 14.701 0.566 9 2 "[ . +1 - . 2]"
1 16 ARG 30.795 0.822 17 9 "[ - * *1* ***+ *2]"
1 17 ASN 24.960 0.822 17 2 "[ . 1- . + 2]"
1 18 THR 37.951 0.904 17 14 "[ ** -** *** ***+**2]"
1 19 CYS 0.906 0.395 15 0 "[ . 1 . 2]"
1 20 SER 1.963 0.298 7 0 "[ . 1 . 2]"
1 21 CYS 6.862 0.259 20 0 "[ . 1 . 2]"
1 22 ILE 20.657 0.409 11 0 "[ . 1 . 2]"
1 23 ARG 5.721 0.417 7 0 "[ . 1 . 2]"
1 24 LEU 5.857 0.422 10 0 "[ . 1 . 2]"
1 25 SER 1.030 0.243 10 0 "[ . 1 . 2]"
1 26 ARG 3.702 0.422 10 0 "[ . 1 . 2]"
1 27 SER 4.339 0.420 13 0 "[ . 1 . 2]"
1 28 THR 4.570 0.359 9 0 "[ . 1 . 2]"
1 29 TYR 7.127 0.797 11 1 "[ . 1+ . 2]"
1 30 ALA 2.704 0.797 11 1 "[ . 1+ . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 ARG 0.236 0.114 14 0 "[ . 1 . 2]"
2 3 VAL 15.480 0.619 19 6 "[* - * * .* +2]"
2 4 ARG 8.162 0.447 18 0 "[ . 1 . 2]"
2 5 ARG 15.429 0.656 5 5 "[ + -1 ** . * 2]"
2 6 THR 17.454 0.656 5 6 "[ + -1 ** .* * 2]"
2 7 LEU 19.003 0.534 16 1 "[ . 1 .+ 2]"
2 8 GLN 17.593 0.632 10 5 "[ . + -* ** 2]"
2 9 CYS 30.665 0.632 10 13 "[ * .* *+***-* ****]"
2 10 SER 10.449 0.583 13 8 "[ * .- 1**+*. **]"
2 11 CYS 4.357 0.457 15 0 "[ . 1 . 2]"
2 12 ARG 18.258 0.457 15 0 "[ . 1 . 2]"
2 13 ARG 31.451 0.534 9 2 "[ - . +1 . 2]"
2 14 VAL 23.593 0.623 10 6 "[ - . *+* . * *2]"
2 15 CYS 16.885 0.623 10 4 "[ . +* . * -2]"
2 16 ARG 30.532 0.832 16 6 "[* * * 1- * .+ 2]"
2 17 ASN 26.151 0.832 16 4 "[ * - 1 * .+ 2]"
2 18 THR 34.249 0.619 19 7 "[* - *** .* +2]"
2 19 CYS 0.769 0.368 7 0 "[ . 1 . 2]"
2 20 SER 0.647 0.123 15 0 "[ . 1 . 2]"
2 21 CYS 6.286 0.273 4 0 "[ . 1 . 2]"
2 22 ILE 24.423 0.505 9 1 "[ . +1 . 2]"
2 23 ARG 7.436 0.431 20 0 "[ . 1 . 2]"
2 24 LEU 6.203 0.496 6 0 "[ . 1 . 2]"
2 25 SER 1.122 0.496 6 0 "[ . 1 . 2]"
2 26 ARG 4.342 0.321 1 0 "[ . 1 . 2]"
2 27 SER 3.447 0.256 4 0 "[ . 1 . 2]"
2 28 THR 3.893 0.255 14 0 "[ . 1 . 2]"
2 29 TYR 5.719 0.352 16 0 "[ . 1 . 2]"
2 30 ALA 1.179 0.352 16 0 "[ . 1 . 2]"
2 31 SER 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 ARG H 1 2 ARG QG 5.040 . 5.040 2.894 1.839 4.210 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG HA 1 3 VAL H 2.930 . 2.930 2.442 2.125 3.079 0.149 15 0 "[ . 1 . 2]" 1
3 1 3 VAL H 1 3 VAL HB 3.790 . 3.790 2.797 2.197 3.663 . 0 0 "[ . 1 . 2]" 1
4 1 3 VAL H 1 4 ARG H 4.230 . 4.230 3.622 2.122 4.459 0.229 7 0 "[ . 1 . 2]" 1
5 1 3 VAL HA 1 4 ARG H 3.200 . 3.200 2.514 2.108 3.435 0.235 2 0 "[ . 1 . 2]" 1
6 1 3 VAL HB 1 4 ARG H 4.740 . 4.740 4.234 3.581 4.660 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL HB 1 18 THR MG 6.500 . 6.500 6.604 6.233 6.886 0.386 7 0 "[ . 1 . 2]" 1
8 1 3 VAL MG1 1 19 CYS HB2 5.430 . 5.430 4.620 3.094 5.469 0.039 20 0 "[ . 1 . 2]" 1
9 1 3 VAL MG2 1 4 ARG H 5.500 . 5.500 4.088 3.298 4.313 . 0 0 "[ . 1 . 2]" 1
10 1 3 VAL MG2 1 18 THR HB 5.000 . 5.000 5.514 5.338 5.904 0.904 17 9 "[ * .** ** *.-+* 2]" 1
11 1 4 ARG H 1 4 ARG QB 3.310 . 3.310 2.730 2.142 3.035 . 0 0 "[ . 1 . 2]" 1
12 1 4 ARG H 1 4 ARG QG 4.530 . 4.530 3.531 1.926 4.233 . 0 0 "[ . 1 . 2]" 1
13 1 4 ARG H 1 5 ARG HA 5.400 . 5.400 5.164 4.538 5.594 0.194 20 0 "[ . 1 . 2]" 1
14 1 4 ARG H 1 5 ARG QG 5.340 . 5.340 4.321 2.550 5.504 0.164 16 0 "[ . 1 . 2]" 1
15 1 4 ARG HA 1 4 ARG QD 4.750 . 4.750 3.691 2.241 4.223 . 0 0 "[ . 1 . 2]" 1
16 1 4 ARG HA 1 4 ARG QG 3.430 . 3.430 2.403 2.188 3.298 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG HA 1 5 ARG H 2.640 . 2.640 2.666 2.107 3.104 0.464 10 0 "[ . 1 . 2]" 1
18 1 4 ARG QB 1 4 ARG HE 4.780 . 4.780 3.021 1.953 4.249 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG QB 1 5 ARG H 3.320 . 3.320 2.423 1.679 3.966 0.646 15 3 "[ * . 1 -+ 2]" 1
20 1 4 ARG QG 1 5 ARG H 4.000 . 4.000 2.927 1.707 4.183 0.183 9 0 "[ . 1 . 2]" 1
21 1 5 ARG H 1 5 ARG HB2 3.440 . 3.440 3.304 2.412 3.843 0.403 13 0 "[ . 1 . 2]" 1
22 1 5 ARG H 1 6 THR H 4.480 . 4.480 4.233 3.355 4.590 0.110 10 0 "[ . 1 . 2]" 1
23 1 5 ARG H 1 6 THR MG 5.500 . 5.500 4.806 3.619 5.744 0.244 7 0 "[ . 1 . 2]" 1
24 1 5 ARG HA 1 5 ARG QG . . 3.410 2.675 2.200 3.283 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG HA 1 6 THR H 2.900 . 2.900 2.900 2.319 3.379 0.479 16 0 "[ . 1 . 2]" 1
26 1 5 ARG HA 1 6 THR HG1 5.500 . 5.500 4.451 3.984 5.552 0.052 4 0 "[ . 1 . 2]" 1
27 1 5 ARG HA 1 7 LEU MD2 6.500 . 6.500 3.679 2.665 4.286 . 0 0 "[ . 1 . 2]" 1
28 1 5 ARG QB 1 6 THR H 5.040 . 5.040 1.889 1.487 2.514 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG HB2 1 7 LEU H 4.560 . 4.560 4.368 3.607 4.737 0.177 1 0 "[ . 1 . 2]" 1
30 1 5 ARG HB3 1 5 ARG HE 5.500 . 5.500 3.685 2.185 5.152 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG HB3 1 6 THR HG1 4.700 . 4.700 3.851 2.771 5.405 0.705 11 3 "[ - * 1+ . 2]" 1
32 1 5 ARG QD 1 6 THR H 6.500 . 6.500 3.944 1.746 4.612 . 0 0 "[ . 1 . 2]" 1
33 1 5 ARG QD 1 7 LEU MD2 6.500 . 6.500 3.598 1.957 5.519 . 0 0 "[ . 1 . 2]" 1
34 1 5 ARG HE 1 7 LEU MD2 6.500 . 6.500 4.370 1.901 6.621 0.121 13 0 "[ . 1 . 2]" 1
35 1 5 ARG QG 1 7 LEU MD2 6.340 . 6.340 3.452 2.444 4.573 . 0 0 "[ . 1 . 2]" 1
36 1 6 THR H 1 6 THR HB 3.760 . 3.760 3.824 3.615 4.044 0.284 11 0 "[ . 1 . 2]" 1
37 1 6 THR H 1 6 THR HG1 3.950 . 3.950 2.611 1.819 3.747 . 0 0 "[ . 1 . 2]" 1
38 1 6 THR H 1 7 LEU H 3.290 . 3.290 2.594 2.229 3.427 0.137 3 0 "[ . 1 . 2]" 1
39 1 6 THR H 1 7 LEU HA 4.860 . 4.860 4.858 4.653 5.031 0.171 8 0 "[ . 1 . 2]" 1
40 1 6 THR H 1 7 LEU MD1 5.500 . 5.500 4.434 3.691 4.997 . 0 0 "[ . 1 . 2]" 1
41 1 6 THR H 1 8 GLN H 5.500 . 5.500 5.260 4.654 5.620 0.120 14 0 "[ . 1 . 2]" 1
42 1 6 THR HA 1 6 THR HG1 3.820 . 3.820 3.505 3.348 3.814 . 0 0 "[ . 1 . 2]" 1
43 1 6 THR HA 1 7 LEU H 3.440 . 3.440 3.152 2.340 3.541 0.101 10 0 "[ . 1 . 2]" 1
44 1 6 THR HB 1 7 LEU H 4.080 . 4.080 3.448 2.653 4.440 0.360 11 0 "[ . 1 . 2]" 1
45 1 6 THR HB 1 7 LEU HB3 5.500 . 5.500 5.422 4.376 5.784 0.284 2 0 "[ . 1 . 2]" 1
46 1 6 THR HB 1 7 LEU MD2 6.500 . 6.500 4.149 2.808 4.677 . 0 0 "[ . 1 . 2]" 1
47 1 6 THR HB 1 7 LEU HG 5.500 . 5.500 5.147 4.811 5.720 0.220 5 0 "[ . 1 . 2]" 1
48 1 6 THR HG1 1 7 LEU H 4.250 . 4.250 3.080 1.242 4.409 0.159 13 0 "[ . 1 . 2]" 1
49 1 6 THR HG1 1 7 LEU HA 5.500 . 5.500 4.740 3.045 5.996 0.496 19 0 "[ . 1 . 2]" 1
50 1 6 THR HG1 1 7 LEU HB3 5.500 . 5.500 4.744 3.848 5.635 0.135 19 0 "[ . 1 . 2]" 1
51 1 6 THR HG1 1 7 LEU HG 5.500 . 5.500 4.563 3.846 5.393 . 0 0 "[ . 1 . 2]" 1
52 1 7 LEU H 1 7 LEU MD1 5.200 . 5.200 3.957 3.581 4.265 . 0 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 7 LEU MD2 4.240 . 4.240 2.545 1.903 3.193 . 0 0 "[ . 1 . 2]" 1
54 1 7 LEU H 1 7 LEU HG 2.930 . 2.930 2.525 1.913 3.120 0.190 16 0 "[ . 1 . 2]" 1
55 1 7 LEU H 1 8 GLN H 4.790 . 4.790 3.770 3.100 4.241 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU HA 1 7 LEU MD1 4.730 . 4.730 4.057 4.033 4.094 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU HB2 1 7 LEU MD1 3.380 . 3.380 2.135 2.072 2.159 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU HB2 1 8 GLN H 3.470 . 3.470 1.958 1.839 2.107 . 0 0 "[ . 1 . 2]" 1
59 1 7 LEU HB2 1 8 GLN HB2 4.140 . 4.140 3.184 3.042 3.353 . 0 0 "[ . 1 . 2]" 1
60 1 7 LEU HB2 1 8 GLN HB3 4.860 . 4.860 4.360 4.274 4.461 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU HB2 1 22 ILE H 4.770 . 4.770 4.769 4.579 4.962 0.192 14 0 "[ . 1 . 2]" 1
62 1 7 LEU HB2 1 22 ILE HA 5.450 . 5.450 4.546 4.273 5.113 . 0 0 "[ . 1 . 2]" 1
63 1 7 LEU HB2 1 23 ARG HA 3.370 . 3.370 2.833 2.393 3.305 . 0 0 "[ . 1 . 2]" 1
64 1 7 LEU MD1 1 8 GLN H 4.130 . 4.130 1.824 1.580 2.487 . 0 0 "[ . 1 . 2]" 1
65 1 7 LEU MD1 1 21 CYS HA 5.390 . 5.390 3.677 3.395 4.406 . 0 0 "[ . 1 . 2]" 1
66 1 7 LEU MD1 1 21 CYS HB2 4.100 . 4.100 3.554 2.618 4.036 . 0 0 "[ . 1 . 2]" 1
67 1 7 LEU MD1 1 21 CYS HB3 3.510 . 3.510 3.048 2.723 3.673 0.163 16 0 "[ . 1 . 2]" 1
68 1 7 LEU MD1 1 22 ILE H 5.200 . 5.200 2.553 2.356 3.355 . 0 0 "[ . 1 . 2]" 1
69 1 7 LEU MD1 1 22 ILE HA 4.440 . 4.440 2.038 1.993 2.152 . 0 0 "[ . 1 . 2]" 1
70 1 7 LEU MD1 1 23 ARG H 4.970 . 4.970 2.533 2.197 2.958 . 0 0 "[ . 1 . 2]" 1
71 1 7 LEU MD1 1 23 ARG HA 4.140 . 4.140 2.967 2.499 3.221 . 0 0 "[ . 1 . 2]" 1
72 1 7 LEU MD1 1 23 ARG HE 5.500 . 5.500 4.308 3.075 5.224 . 0 0 "[ . 1 . 2]" 1
73 1 7 LEU MD1 1 24 LEU H 5.500 . 5.500 4.159 4.060 4.338 . 0 0 "[ . 1 . 2]" 1
74 1 7 LEU HG 1 8 GLN H 3.960 . 3.960 2.183 1.926 2.401 . 0 0 "[ . 1 . 2]" 1
75 1 7 LEU HG 1 9 CYS H 5.430 . 5.430 5.671 5.525 5.790 0.360 3 0 "[ . 1 . 2]" 1
76 1 7 LEU HG 1 9 CYS HB2 5.390 . 5.390 5.433 5.279 5.639 0.249 16 0 "[ . 1 . 2]" 1
77 1 7 LEU HG 1 21 CYS HA 5.320 . 5.320 5.049 4.760 5.209 . 0 0 "[ . 1 . 2]" 1
78 1 7 LEU HG 1 21 CYS HB2 4.440 . 4.440 4.406 3.563 4.661 0.221 17 0 "[ . 1 . 2]" 1
79 1 7 LEU HG 1 21 CYS HB3 3.450 . 3.450 3.328 3.042 3.586 0.136 16 0 "[ . 1 . 2]" 1
80 1 7 LEU HG 1 22 ILE H 5.030 . 5.030 4.510 4.240 4.615 . 0 0 "[ . 1 . 2]" 1
81 1 7 LEU HG 1 22 ILE HA 5.500 . 5.500 4.546 4.175 4.763 . 0 0 "[ . 1 . 2]" 1
82 1 8 GLN H 1 8 GLN HB2 3.460 . 3.460 2.684 2.461 2.885 . 0 0 "[ . 1 . 2]" 1
83 1 8 GLN H 1 8 GLN HB3 3.540 . 3.540 3.157 3.071 3.248 . 0 0 "[ . 1 . 2]" 1
84 1 8 GLN H 1 8 GLN HG2 5.160 . 5.160 4.711 4.343 5.002 . 0 0 "[ . 1 . 2]" 1
85 1 8 GLN H 1 8 GLN HG3 5.160 . 5.160 4.524 4.148 4.951 . 0 0 "[ . 1 . 2]" 1
86 1 8 GLN H 1 9 CYS HB2 4.850 . 4.850 5.240 5.137 5.390 0.540 16 1 "[ . 1 .+ 2]" 1
87 1 8 GLN H 1 22 ILE H 3.310 . 3.310 3.451 3.363 3.516 0.206 18 0 "[ . 1 . 2]" 1
88 1 8 GLN HA 1 9 CYS H 2.660 . 2.660 2.128 2.074 2.168 . 0 0 "[ . 1 . 2]" 1
89 1 8 GLN HA 1 9 CYS HB2 4.410 . 4.410 4.498 4.022 4.648 0.238 10 0 "[ . 1 . 2]" 1
90 1 8 GLN HA 1 22 ILE H 4.880 . 4.880 4.837 4.778 4.891 0.011 1 0 "[ . 1 . 2]" 1
91 1 8 GLN HB2 1 9 CYS H 4.730 . 4.730 4.340 4.282 4.462 . 0 0 "[ . 1 . 2]" 1
92 1 8 GLN HB2 1 22 ILE H 5.500 . 5.500 3.980 3.825 4.139 . 0 0 "[ . 1 . 2]" 1
93 1 8 GLN HB3 1 9 CYS H 4.500 . 4.500 3.561 3.421 3.744 . 0 0 "[ . 1 . 2]" 1
94 1 8 GLN HB3 1 22 ILE H 4.670 . 4.670 2.880 2.669 3.096 . 0 0 "[ . 1 . 2]" 1
95 1 8 GLN HB3 1 22 ILE HB 5.120 . 5.120 5.220 5.082 5.317 0.197 17 0 "[ . 1 . 2]" 1
96 1 8 GLN QG 1 9 CYS H 4.410 . 4.410 2.778 2.526 3.510 . 0 0 "[ . 1 . 2]" 1
97 1 8 GLN O 1 22 ILE H 2.000 . 2.000 2.174 2.037 2.230 0.230 13 0 "[ . 1 . 2]" 1
98 1 8 GLN O 1 22 ILE N 3.000 . 3.000 2.866 2.784 2.945 . 0 0 "[ . 1 . 2]" 1
99 1 9 CYS H 1 9 CYS HB2 3.550 . 3.550 3.130 2.687 3.309 . 0 0 "[ . 1 . 2]" 1
100 1 9 CYS H 1 9 CYS HB3 3.280 . 3.280 2.410 2.301 2.696 . 0 0 "[ . 1 . 2]" 1
101 1 9 CYS H 1 22 ILE H 4.980 . 4.980 4.933 4.849 5.045 0.065 14 0 "[ . 1 . 2]" 1
102 1 9 CYS H 1 22 ILE MD 5.500 . 5.500 5.071 4.687 5.255 . 0 0 "[ . 1 . 2]" 1
103 1 9 CYS HA 1 10 SER H 2.720 . 2.720 2.098 2.060 2.130 . 0 0 "[ . 1 . 2]" 1
104 1 9 CYS HA 1 10 SER QB 4.900 . 4.900 4.347 4.276 4.412 . 0 0 "[ . 1 . 2]" 1
105 1 9 CYS HA 1 22 ILE MD 5.120 . 5.120 4.513 4.181 4.757 . 0 0 "[ . 1 . 2]" 1
106 1 9 CYS QB 1 22 ILE H 5.000 . 5.000 5.246 5.136 5.409 0.409 11 0 "[ . 1 . 2]" 1
107 1 9 CYS HB2 1 10 SER H 5.110 . 5.110 4.100 3.907 4.471 . 0 0 "[ . 1 . 2]" 1
108 1 10 SER H 1 10 SER QB 3.300 . 3.300 2.847 2.578 3.133 . 0 0 "[ . 1 . 2]" 1
109 1 10 SER H 1 20 SER O 2.000 . 2.000 1.917 1.651 2.150 0.150 3 0 "[ . 1 . 2]" 1
110 1 10 SER HA 1 11 CYS H 2.400 . 2.400 2.280 2.218 2.370 . 0 0 "[ . 1 . 2]" 1
111 1 10 SER HA 1 11 CYS HA 4.790 . 4.790 4.445 4.415 4.467 . 0 0 "[ . 1 . 2]" 1
112 1 10 SER HA 1 11 CYS HB2 4.830 . 4.830 4.726 4.097 4.871 0.041 9 0 "[ . 1 . 2]" 1
113 1 10 SER QB 1 11 CYS H 2.840 . 2.840 2.758 2.506 2.921 0.081 19 0 "[ . 1 . 2]" 1
114 1 10 SER QB 1 11 CYS HA 5.340 . 5.340 4.254 4.076 4.468 . 0 0 "[ . 1 . 2]" 1
115 1 10 SER N 1 20 SER O 3.000 . 3.000 2.784 2.473 3.031 0.031 3 0 "[ . 1 . 2]" 1
116 1 10 SER O 1 20 SER H 2.000 . 2.000 2.071 1.981 2.298 0.298 7 0 "[ . 1 . 2]" 1
117 1 10 SER O 1 20 SER N 3.000 . 3.000 2.913 2.779 3.076 0.076 3 0 "[ . 1 . 2]" 1
118 1 11 CYS H 1 11 CYS HB2 2.810 . 2.810 2.851 2.490 2.958 0.148 12 0 "[ . 1 . 2]" 1
119 1 11 CYS HA 1 12 ARG H 2.710 . 2.710 2.355 2.286 2.401 . 0 0 "[ . 1 . 2]" 1
120 1 11 CYS HA 1 12 ARG HA 4.960 . 4.960 4.504 4.443 4.546 . 0 0 "[ . 1 . 2]" 1
121 1 11 CYS HB3 1 12 ARG H 2.910 . 2.910 2.784 2.529 2.925 0.015 3 0 "[ . 1 . 2]" 1
122 1 11 CYS HB3 1 12 ARG HA 5.110 . 5.110 4.662 3.915 4.810 . 0 0 "[ . 1 . 2]" 1
123 1 11 CYS HB3 1 18 THR H 4.320 . 4.320 3.553 2.679 4.014 . 0 0 "[ . 1 . 2]" 1
124 1 11 CYS HB3 1 18 THR HA 5.500 . 5.500 5.278 4.962 6.067 0.567 3 1 "[ + . 1 . 2]" 1
125 1 11 CYS HB3 1 18 THR HG1 5.500 . 5.500 5.131 4.814 5.505 0.005 9 0 "[ . 1 . 2]" 1
126 1 12 ARG H 1 12 ARG HB3 3.600 . 3.600 3.066 2.540 3.399 . 0 0 "[ . 1 . 2]" 1
127 1 12 ARG H 1 12 ARG QD 4.760 . 4.760 4.438 4.130 4.841 0.081 11 0 "[ . 1 . 2]" 1
128 1 12 ARG H 1 12 ARG HG2 3.580 . 3.580 2.884 2.234 3.964 0.384 11 0 "[ . 1 . 2]" 1
129 1 12 ARG H 1 12 ARG HG3 4.300 . 4.300 3.753 3.120 4.501 0.201 16 0 "[ . 1 . 2]" 1
130 1 12 ARG H 1 13 ARG H 4.410 . 4.410 4.379 4.246 4.440 0.030 17 0 "[ . 1 . 2]" 1
131 1 12 ARG H 1 18 THR H 3.200 . 3.200 2.150 1.760 2.605 . 0 0 "[ . 1 . 2]" 1
132 1 12 ARG H 1 18 THR HB 4.800 . 4.800 3.277 2.365 3.705 . 0 0 "[ . 1 . 2]" 1
133 1 12 ARG H 1 18 THR HG1 4.040 . 4.040 2.759 2.093 3.362 . 0 0 "[ . 1 . 2]" 1
134 1 12 ARG H 1 18 THR O 2.000 . 2.000 2.309 2.191 2.559 0.559 7 1 "[ . + 1 . 2]" 1
135 1 12 ARG HA 1 12 ARG HB3 2.960 . 2.960 2.659 2.453 2.981 0.021 17 0 "[ . 1 . 2]" 1
136 1 12 ARG HA 1 13 ARG H 2.820 . 2.820 2.247 2.114 2.364 . 0 0 "[ . 1 . 2]" 1
137 1 12 ARG HA 1 13 ARG HB3 4.650 . 4.650 4.799 4.691 4.909 0.259 11 0 "[ . 1 . 2]" 1
138 1 12 ARG HB2 1 12 ARG QD 2.930 . 2.930 2.585 2.304 2.945 0.015 10 0 "[ . 1 . 2]" 1
139 1 12 ARG HB2 1 12 ARG HE 4.840 . 4.840 3.626 2.248 4.847 0.007 12 0 "[ . 1 . 2]" 1
140 1 12 ARG HB2 1 12 ARG HG3 2.970 . 2.970 2.461 2.379 2.530 . 0 0 "[ . 1 . 2]" 1
141 1 12 ARG HB2 1 13 ARG H 3.280 . 3.280 3.145 2.532 3.715 0.435 3 0 "[ . 1 . 2]" 1
142 1 12 ARG HB2 1 18 THR H 5.500 . 5.500 4.967 4.848 5.149 . 0 0 "[ . 1 . 2]" 1
143 1 12 ARG HB3 1 12 ARG HE 4.780 . 4.780 3.940 2.288 4.850 0.070 7 0 "[ . 1 . 2]" 1
144 1 12 ARG HB3 1 18 THR H 5.280 . 5.280 4.587 3.786 5.362 0.082 9 0 "[ . 1 . 2]" 1
145 1 12 ARG QD 1 18 THR HB 5.340 . 5.340 3.853 3.286 4.660 . 0 0 "[ . 1 . 2]" 1
146 1 12 ARG QD 1 18 THR HG1 4.330 . 4.330 3.665 3.265 4.301 . 0 0 "[ . 1 . 2]" 1
147 1 12 ARG HE 1 12 ARG HG2 4.130 . 4.130 3.269 2.393 3.834 . 0 0 "[ . 1 . 2]" 1
148 1 12 ARG HE 1 18 THR HG1 5.350 . 5.350 4.650 3.267 5.390 0.040 15 0 "[ . 1 . 2]" 1
149 1 12 ARG HG2 1 13 ARG H 4.740 . 4.740 4.272 2.947 4.809 0.069 10 0 "[ . 1 . 2]" 1
150 1 12 ARG HG2 1 18 THR H 5.500 . 5.500 3.531 2.930 4.225 . 0 0 "[ . 1 . 2]" 1
151 1 12 ARG HG3 1 13 ARG H 4.010 . 4.010 3.333 1.850 4.038 0.028 18 0 "[ . 1 . 2]" 1
152 1 12 ARG HG3 1 18 THR H 4.870 . 4.870 3.981 3.312 5.079 0.209 17 0 "[ . 1 . 2]" 1
153 1 12 ARG HG3 1 18 THR HB 5.500 . 5.500 4.040 2.330 5.660 0.160 1 0 "[ . 1 . 2]" 1
154 1 12 ARG N 1 18 THR O 3.000 . 3.000 3.206 3.097 3.427 0.427 7 0 "[ . 1 . 2]" 1
155 1 12 ARG O 1 18 THR H 2.000 . 2.000 1.698 1.576 1.970 . 0 0 "[ . 1 . 2]" 1
156 1 12 ARG O 1 18 THR N 3.000 . 3.000 2.433 2.220 2.582 . 0 0 "[ . 1 . 2]" 1
157 1 13 ARG H 1 13 ARG HB2 2.890 . 2.890 2.530 2.419 2.709 . 0 0 "[ . 1 . 2]" 1
158 1 13 ARG H 1 13 ARG HB3 2.950 . 2.950 2.579 2.486 2.636 . 0 0 "[ . 1 . 2]" 1
159 1 13 ARG H 1 13 ARG HD2 5.500 . 5.500 4.951 4.499 5.852 0.352 4 0 "[ . 1 . 2]" 1
160 1 13 ARG H 1 13 ARG HD3 5.500 . 5.500 5.013 4.740 5.801 0.301 10 0 "[ . 1 . 2]" 1
161 1 13 ARG H 1 13 ARG HG2 4.740 . 4.740 4.497 4.362 4.635 . 0 0 "[ . 1 . 2]" 1
162 1 13 ARG H 1 14 VAL H 4.680 . 4.680 4.564 4.526 4.615 . 0 0 "[ . 1 . 2]" 1
163 1 13 ARG HA 1 13 ARG HD2 4.690 . 4.690 3.910 3.157 4.542 . 0 0 "[ . 1 . 2]" 1
164 1 13 ARG HA 1 13 ARG HE 5.500 . 5.500 5.166 4.600 5.651 0.151 12 0 "[ . 1 . 2]" 1
165 1 13 ARG HA 1 13 ARG HG3 3.330 . 3.330 2.485 2.276 3.392 0.062 17 0 "[ . 1 . 2]" 1
166 1 13 ARG HA 1 14 VAL HB 5.480 . 5.480 4.448 4.226 4.606 . 0 0 "[ . 1 . 2]" 1
167 1 13 ARG HA 1 14 VAL MG1 4.320 . 4.320 3.431 3.184 3.713 . 0 0 "[ . 1 . 2]" 1
168 1 13 ARG HA 1 15 CYS H 4.630 . 4.630 4.492 3.480 4.798 0.168 20 0 "[ . 1 . 2]" 1
169 1 13 ARG HA 1 17 ASN H 4.530 . 4.530 2.913 2.570 3.953 . 0 0 "[ . 1 . 2]" 1
170 1 13 ARG HA 1 17 ASN HA . . 4.000 2.227 2.117 2.486 . 0 0 "[ . 1 . 2]" 1
171 1 13 ARG HA 1 17 ASN HB2 5.300 . 5.300 4.260 3.568 5.139 . 0 0 "[ . 1 . 2]" 1
172 1 13 ARG HA 1 17 ASN HB3 5.390 . 5.390 4.733 3.939 5.407 0.017 9 0 "[ . 1 . 2]" 1
173 1 13 ARG HA 1 18 THR H 5.250 . 5.250 3.886 3.347 4.120 . 0 0 "[ . 1 . 2]" 1
174 1 13 ARG HB2 1 13 ARG HG3 2.790 . 2.790 2.556 2.262 2.842 0.052 11 0 "[ . 1 . 2]" 1
175 1 13 ARG HB2 1 14 VAL H 3.630 . 3.630 3.884 3.795 3.968 0.338 11 0 "[ . 1 . 2]" 1
176 1 13 ARG HB2 1 17 ASN HA 4.900 . 4.900 4.512 4.376 4.682 . 0 0 "[ . 1 . 2]" 1
177 1 13 ARG HB3 1 13 ARG HD3 3.120 . 3.120 2.805 2.522 3.473 0.353 17 0 "[ . 1 . 2]" 1
178 1 13 ARG HB3 1 13 ARG HE 5.500 . 5.500 4.079 1.883 5.059 . 0 0 "[ . 1 . 2]" 1
179 1 13 ARG HB3 1 13 ARG HG2 2.750 . 2.750 2.437 2.260 2.917 0.167 17 0 "[ . 1 . 2]" 1
180 1 13 ARG HB3 1 14 VAL H 3.350 . 3.350 3.779 3.632 3.889 0.539 16 4 "[* * . 1 .+ -2]" 1
181 1 13 ARG HD2 1 15 CYS H 5.290 . 5.290 4.844 2.595 5.364 0.074 1 0 "[ . 1 . 2]" 1
182 1 13 ARG HD2 1 17 ASN H 5.190 . 5.190 5.380 5.093 5.585 0.395 17 0 "[ . 1 . 2]" 1
183 1 13 ARG HD3 1 13 ARG HG2 2.970 . 2.970 2.532 2.348 3.016 0.046 4 0 "[ . 1 . 2]" 1
184 1 13 ARG HD3 1 14 VAL H 5.250 . 5.250 4.593 3.341 4.992 . 0 0 "[ . 1 . 2]" 1
185 1 13 ARG HD3 1 15 CYS H 5.500 . 5.500 4.963 2.600 5.592 0.092 13 0 "[ . 1 . 2]" 1
186 1 13 ARG HG2 1 14 VAL H 3.220 . 3.220 2.510 1.799 3.247 0.027 11 0 "[ . 1 . 2]" 1
187 1 13 ARG HG2 1 14 VAL HA 3.870 . 3.870 3.364 3.105 3.937 0.067 11 0 "[ . 1 . 2]" 1
188 1 13 ARG HG2 1 15 CYS H 4.680 . 4.680 3.081 2.552 3.384 . 0 0 "[ . 1 . 2]" 1
189 1 13 ARG HG2 1 15 CYS HA 5.190 . 5.190 5.036 4.474 5.347 0.157 11 0 "[ . 1 . 2]" 1
190 1 13 ARG HG3 1 15 CYS H 5.150 . 5.150 3.331 2.827 4.198 . 0 0 "[ . 1 . 2]" 1
191 1 13 ARG HG3 1 15 CYS HA 5.360 . 5.360 5.022 4.578 5.658 0.298 2 0 "[ . 1 . 2]" 1
192 1 13 ARG HG3 1 17 ASN HA 5.820 . 5.820 4.314 3.947 5.547 . 0 0 "[ . 1 . 2]" 1
193 1 14 VAL H 1 14 VAL HB 3.270 . 3.270 3.523 3.364 3.646 0.376 14 0 "[ . 1 . 2]" 1
194 1 14 VAL H 1 14 VAL MG1 3.610 . 3.610 2.627 2.469 2.827 . 0 0 "[ . 1 . 2]" 1
195 1 14 VAL H 1 15 CYS H 3.220 . 3.220 2.494 1.522 2.773 . 0 0 "[ . 1 . 2]" 1
196 1 14 VAL HA 1 15 CYS H 2.800 . 2.800 2.656 2.486 3.366 0.566 9 2 "[ . +1 - . 2]" 1
197 1 14 VAL HA 1 15 CYS HA 4.840 . 4.840 4.616 4.548 4.691 . 0 0 "[ . 1 . 2]" 1
198 1 14 VAL HA 1 15 CYS QB 4.220 . 4.220 3.956 3.845 4.244 0.024 13 0 "[ . 1 . 2]" 1
199 1 14 VAL HB 1 15 CYS H 4.730 . 4.730 4.594 4.038 4.688 . 0 0 "[ . 1 . 2]" 1
200 1 14 VAL MG1 1 15 CYS HA 5.380 . 5.380 4.937 4.089 5.141 . 0 0 "[ . 1 . 2]" 1
201 1 14 VAL MG1 1 15 CYS QB 5.340 . 5.340 3.845 2.434 4.155 . 0 0 "[ . 1 . 2]" 1
202 1 14 VAL MG1 1 16 ARG H 4.290 . 4.290 2.511 2.215 2.819 . 0 0 "[ . 1 . 2]" 1
203 1 14 VAL MG1 1 16 ARG HA 5.770 . 5.770 4.558 4.194 4.957 . 0 0 "[ . 1 . 2]" 1
204 1 14 VAL MG1 1 16 ARG QB 4.460 . 4.460 3.745 3.399 4.019 . 0 0 "[ . 1 . 2]" 1
205 1 14 VAL MG1 1 17 ASN HA 5.500 . 5.500 2.700 2.208 3.508 . 0 0 "[ . 1 . 2]" 1
206 1 14 VAL MG2 1 15 CYS QB 5.030 . 5.030 3.048 2.684 3.421 . 0 0 "[ . 1 . 2]" 1
207 1 14 VAL MG2 1 29 TYR QD 5.500 . 5.500 5.629 5.501 5.707 0.207 8 0 "[ . 1 . 2]" 1
208 1 15 CYS H 1 15 CYS QB 3.540 . 3.540 3.125 3.073 3.263 . 0 0 "[ . 1 . 2]" 1
209 1 15 CYS H 1 16 ARG H 3.500 . 3.500 2.620 1.588 2.864 . 0 0 "[ . 1 . 2]" 1
210 1 15 CYS HA 1 16 ARG H 2.970 . 2.970 3.334 3.254 3.373 0.403 3 0 "[ . 1 . 2]" 1
211 1 15 CYS HA 1 16 ARG QB 5.500 . 5.500 4.378 4.311 4.419 . 0 0 "[ . 1 . 2]" 1
212 1 15 CYS HA 1 17 ASN H 5.230 . 5.230 4.876 4.673 5.244 0.014 7 0 "[ . 1 . 2]" 1
213 1 15 CYS QB 1 16 ARG H 4.040 . 4.040 3.492 3.088 3.700 . 0 0 "[ . 1 . 2]" 1
214 1 15 CYS QB 1 16 ARG QD 4.290 . 4.290 4.447 4.214 4.613 0.323 15 0 "[ . 1 . 2]" 1
215 1 15 CYS HB2 1 16 ARG QB 4.560 . 4.560 4.488 4.112 4.796 0.236 1 0 "[ . 1 . 2]" 1
216 1 15 CYS HB3 1 16 ARG QB 4.560 . 4.560 4.344 3.698 4.650 0.090 11 0 "[ . 1 . 2]" 1
217 1 16 ARG H 1 16 ARG QB 3.860 . 3.860 2.952 2.812 3.024 . 0 0 "[ . 1 . 2]" 1
218 1 16 ARG H 1 17 ASN H 3.460 . 3.460 1.884 1.514 2.360 . 0 0 "[ . 1 . 2]" 1
219 1 16 ARG H 1 17 ASN HA 5.280 . 5.280 3.911 3.727 4.153 . 0 0 "[ . 1 . 2]" 1
220 1 16 ARG HA 1 16 ARG QD 4.210 . 4.210 2.799 2.255 3.859 . 0 0 "[ . 1 . 2]" 1
221 1 16 ARG HA 1 16 ARG HG2 4.080 . 4.080 3.390 2.788 3.539 . 0 0 "[ . 1 . 2]" 1
222 1 16 ARG HA 1 16 ARG HG3 4.080 . 4.080 2.239 2.092 2.344 . 0 0 "[ . 1 . 2]" 1
223 1 16 ARG HA 1 17 ASN H 2.610 . 2.610 2.920 2.609 3.432 0.822 17 2 "[ . 1- . + 2]" 1
224 1 16 ARG HA 1 17 ASN HB2 5.290 . 5.290 4.020 3.757 5.040 . 0 0 "[ . 1 . 2]" 1
225 1 16 ARG QB 1 16 ARG QD 2.630 . 2.630 2.194 2.105 2.293 . 0 0 "[ . 1 . 2]" 1
226 1 16 ARG QB 1 17 ASN H 4.270 . 4.270 3.571 2.384 3.895 . 0 0 "[ . 1 . 2]" 1
227 1 16 ARG QB 1 18 THR H 5.500 . 5.500 5.972 5.721 6.120 0.620 16 7 "[ - * *1 **+ *2]" 1
228 1 16 ARG QG 1 17 ASN H 4.300 . 4.300 4.500 4.138 4.585 0.285 6 0 "[ . 1 . 2]" 1
229 1 17 ASN H 1 17 ASN HB2 3.300 . 3.300 3.208 3.026 3.585 0.285 3 0 "[ . 1 . 2]" 1
230 1 17 ASN H 1 17 ASN HB3 3.570 . 3.570 3.866 3.173 4.006 0.436 7 0 "[ . 1 . 2]" 1
231 1 17 ASN H 1 17 ASN HD21 5.500 . 5.500 4.922 3.182 5.733 0.233 13 0 "[ . 1 . 2]" 1
232 1 17 ASN H 1 18 THR H 4.330 . 4.330 4.194 3.887 4.381 0.051 7 0 "[ . 1 . 2]" 1
233 1 17 ASN HA 1 18 THR H 2.980 . 2.980 2.216 2.101 2.339 . 0 0 "[ . 1 . 2]" 1
234 1 17 ASN HA 1 18 THR HG1 4.570 . 4.570 3.490 3.084 4.160 . 0 0 "[ . 1 . 2]" 1
235 1 17 ASN HB2 1 18 THR H 4.310 . 4.310 4.047 3.483 4.326 0.016 9 0 "[ . 1 . 2]" 1
236 1 17 ASN HB2 1 18 THR HA 5.500 . 5.500 5.485 4.692 5.765 0.265 10 0 "[ . 1 . 2]" 1
237 1 17 ASN HB3 1 18 THR H 4.110 . 4.110 3.222 2.556 4.213 0.103 5 0 "[ . 1 . 2]" 1
238 1 17 ASN HB3 1 18 THR HA 5.110 . 5.110 4.468 4.240 5.399 0.289 5 0 "[ . 1 . 2]" 1
239 1 18 THR H 1 18 THR HB 3.720 . 3.720 3.237 2.966 3.359 . 0 0 "[ . 1 . 2]" 1
240 1 18 THR H 1 18 THR HG1 3.630 . 3.630 2.038 1.692 2.586 . 0 0 "[ . 1 . 2]" 1
241 1 18 THR HA 1 18 THR HG1 3.730 . 3.730 3.365 2.997 3.771 0.041 15 0 "[ . 1 . 2]" 1
242 1 18 THR HA 1 19 CYS H 2.820 . 2.820 2.337 2.270 2.459 . 0 0 "[ . 1 . 2]" 1
243 1 18 THR HA 1 19 CYS HB2 4.130 . 4.130 4.139 4.018 4.525 0.395 15 0 "[ . 1 . 2]" 1
244 1 18 THR HB 1 19 CYS H 4.390 . 4.390 2.883 2.718 3.116 . 0 0 "[ . 1 . 2]" 1
245 1 18 THR HG1 1 19 CYS H 4.910 . 4.910 4.649 4.540 4.837 . 0 0 "[ . 1 . 2]" 1
246 1 19 CYS H 1 19 CYS HB2 3.120 . 3.120 2.666 2.267 2.761 . 0 0 "[ . 1 . 2]" 1
247 1 19 CYS H 1 19 CYS HB3 3.530 . 3.530 2.684 2.428 3.619 0.089 15 0 "[ . 1 . 2]" 1
248 1 19 CYS HA 1 20 SER H 2.850 . 2.850 2.132 2.092 2.198 . 0 0 "[ . 1 . 2]" 1
249 1 19 CYS HA 1 20 SER QB 5.340 . 5.340 4.431 4.312 4.543 . 0 0 "[ . 1 . 2]" 1
250 1 20 SER HA 1 21 CYS H 2.470 . 2.470 2.161 2.112 2.180 . 0 0 "[ . 1 . 2]" 1
251 1 20 SER HA 1 22 ILE HG13 5.500 . 5.500 4.584 4.406 4.812 . 0 0 "[ . 1 . 2]" 1
252 1 20 SER QB 1 21 CYS H 3.580 . 3.580 3.497 3.331 3.592 0.012 15 0 "[ . 1 . 2]" 1
253 1 20 SER QB 1 21 CYS HA 5.260 . 5.260 4.258 4.160 4.445 . 0 0 "[ . 1 . 2]" 1
254 1 20 SER QB 1 22 ILE MD 5.340 . 5.340 4.153 3.745 4.521 . 0 0 "[ . 1 . 2]" 1
255 1 20 SER QB 1 22 ILE HG13 4.330 . 4.330 3.374 3.076 3.580 . 0 0 "[ . 1 . 2]" 1
256 1 20 SER QB 1 22 ILE MG 4.280 . 4.280 4.056 3.949 4.215 . 0 0 "[ . 1 . 2]" 1
257 1 21 CYS H 1 21 CYS HB2 3.220 . 3.220 2.746 2.595 3.074 . 0 0 "[ . 1 . 2]" 1
258 1 21 CYS H 1 22 ILE HG13 4.620 . 4.620 3.876 3.667 4.099 . 0 0 "[ . 1 . 2]" 1
259 1 21 CYS HA 1 21 CYS HB3 3.000 . 3.000 2.437 2.285 2.525 . 0 0 "[ . 1 . 2]" 1
260 1 21 CYS HA 1 22 ILE H 2.890 . 2.890 2.125 2.097 2.166 . 0 0 "[ . 1 . 2]" 1
261 1 21 CYS HA 1 22 ILE HB 5.500 . 5.500 5.559 5.519 5.607 0.107 9 0 "[ . 1 . 2]" 1
262 1 21 CYS HA 1 22 ILE MD 5.010 . 5.010 3.327 3.150 3.477 . 0 0 "[ . 1 . 2]" 1
263 1 21 CYS HA 1 22 ILE HG13 5.500 . 5.500 3.319 3.259 3.417 . 0 0 "[ . 1 . 2]" 1
264 1 21 CYS HA 1 22 ILE MG 4.830 . 4.830 4.278 4.201 4.386 . 0 0 "[ . 1 . 2]" 1
265 1 21 CYS HB2 1 22 ILE H 4.000 . 4.000 4.157 3.840 4.259 0.259 20 0 "[ . 1 . 2]" 1
266 1 21 CYS HB3 1 22 ILE H 3.780 . 3.780 3.396 3.296 3.556 . 0 0 "[ . 1 . 2]" 1
267 1 21 CYS HB3 1 22 ILE HA 5.050 . 5.050 4.632 4.464 4.989 . 0 0 "[ . 1 . 2]" 1
268 1 21 CYS HB3 1 22 ILE HG13 5.270 . 5.270 5.221 5.132 5.341 0.071 16 0 "[ . 1 . 2]" 1
269 1 22 ILE H 1 22 ILE HB 3.860 . 3.860 3.794 3.747 3.846 . 0 0 "[ . 1 . 2]" 1
270 1 22 ILE H 1 22 ILE MD 4.640 . 4.640 1.884 1.786 2.010 . 0 0 "[ . 1 . 2]" 1
271 1 22 ILE H 1 22 ILE HG12 4.180 . 4.180 3.953 3.846 4.021 . 0 0 "[ . 1 . 2]" 1
272 1 22 ILE H 1 22 ILE HG13 4.090 . 4.090 2.586 2.461 2.651 . 0 0 "[ . 1 . 2]" 1
273 1 22 ILE H 1 23 ARG H 4.380 . 4.380 4.399 4.348 4.433 0.053 14 0 "[ . 1 . 2]" 1
274 1 22 ILE H 1 23 ARG HA 5.280 . 5.280 4.748 4.674 4.818 . 0 0 "[ . 1 . 2]" 1
275 1 22 ILE HA 1 22 ILE HG13 4.180 . 4.180 3.527 3.495 3.574 . 0 0 "[ . 1 . 2]" 1
276 1 22 ILE HA 1 22 ILE MG 2.990 . 2.990 2.167 2.155 2.176 . 0 0 "[ . 1 . 2]" 1
277 1 22 ILE HA 1 23 ARG H 2.910 . 2.910 2.372 2.273 2.486 . 0 0 "[ . 1 . 2]" 1
278 1 22 ILE HB 1 22 ILE MD 3.570 . 3.570 2.280 2.255 2.329 . 0 0 "[ . 1 . 2]" 1
279 1 22 ILE HB 1 23 ARG H 3.320 . 3.320 2.567 2.253 2.850 . 0 0 "[ . 1 . 2]" 1
280 1 22 ILE HB 1 24 LEU H 4.420 . 4.420 2.190 1.989 3.077 . 0 0 "[ . 1 . 2]" 1
281 1 22 ILE MD 1 23 ARG H 4.790 . 4.790 3.625 3.390 3.844 . 0 0 "[ . 1 . 2]" 1
282 1 22 ILE MD 1 23 ARG HA 4.330 . 4.330 3.858 3.642 4.067 . 0 0 "[ . 1 . 2]" 1
283 1 22 ILE MD 1 24 LEU H 3.570 . 3.570 2.392 1.770 3.400 . 0 0 "[ . 1 . 2]" 1
284 1 22 ILE HG12 1 22 ILE MG 3.080 . 3.080 2.372 2.347 2.409 . 0 0 "[ . 1 . 2]" 1
285 1 22 ILE HG12 1 23 ARG H 5.020 . 5.020 4.946 4.676 5.180 0.160 7 0 "[ . 1 . 2]" 1
286 1 22 ILE HG13 1 22 ILE MG 3.270 . 3.270 2.321 2.267 2.374 . 0 0 "[ . 1 . 2]" 1
287 1 22 ILE HG13 1 23 ARG H 4.980 . 4.980 4.982 4.824 5.101 0.121 7 0 "[ . 1 . 2]" 1
288 1 22 ILE HG13 1 28 THR HB 5.500 . 5.500 4.862 3.617 5.562 0.062 2 0 "[ . 1 . 2]" 1
289 1 22 ILE MG 1 23 ARG H 4.460 . 4.460 3.215 3.085 3.299 . 0 0 "[ . 1 . 2]" 1
290 1 22 ILE MG 1 24 LEU H 5.500 . 5.500 3.824 3.662 4.589 . 0 0 "[ . 1 . 2]" 1
291 1 23 ARG H 1 23 ARG QB 2.950 . 2.950 2.543 2.269 2.961 0.011 10 0 "[ . 1 . 2]" 1
292 1 23 ARG H 1 23 ARG HD2 5.500 . 5.500 4.364 1.731 4.956 . 0 0 "[ . 1 . 2]" 1
293 1 23 ARG H 1 23 ARG HD3 5.500 . 5.500 4.654 2.987 5.917 0.417 7 0 "[ . 1 . 2]" 1
294 1 23 ARG H 1 23 ARG QG 4.030 . 4.030 2.315 1.776 3.945 . 0 0 "[ . 1 . 2]" 1
295 1 23 ARG H 1 24 LEU H 3.260 . 3.260 2.452 2.213 3.164 . 0 0 "[ . 1 . 2]" 1
296 1 23 ARG H 1 24 LEU HB2 5.150 . 5.150 4.636 4.047 5.488 0.338 5 0 "[ . 1 . 2]" 1
297 1 23 ARG H 1 24 LEU HG 5.270 . 5.270 4.053 3.125 5.414 0.144 2 0 "[ . 1 . 2]" 1
298 1 23 ARG HA 1 23 ARG HD2 5.500 . 5.500 4.809 3.932 5.510 0.010 11 0 "[ . 1 . 2]" 1
299 1 23 ARG HA 1 23 ARG HD3 5.500 . 5.500 4.567 3.950 4.756 . 0 0 "[ . 1 . 2]" 1
300 1 23 ARG HA 1 23 ARG HG2 4.070 . 4.070 3.109 2.337 4.185 0.115 10 0 "[ . 1 . 2]" 1
301 1 23 ARG HA 1 23 ARG HG3 4.070 . 4.070 3.285 2.327 3.752 . 0 0 "[ . 1 . 2]" 1
302 1 23 ARG HA 1 24 LEU H 3.140 . 3.140 3.255 2.639 3.468 0.328 1 0 "[ . 1 . 2]" 1
303 1 23 ARG HB2 1 24 LEU H 5.240 . 5.240 3.888 2.732 4.415 . 0 0 "[ . 1 . 2]" 1
304 1 23 ARG HB3 1 24 LEU H 5.240 . 5.240 4.170 3.133 4.487 . 0 0 "[ . 1 . 2]" 1
305 1 24 LEU HA 1 24 LEU HB3 2.920 . 2.920 2.486 2.415 2.630 . 0 0 "[ . 1 . 2]" 1
306 1 24 LEU HA 1 24 LEU MD2 4.360 . 4.360 2.138 2.104 2.258 . 0 0 "[ . 1 . 2]" 1
307 1 24 LEU HA 1 24 LEU HG 3.330 . 3.330 3.051 2.823 3.577 0.247 6 0 "[ . 1 . 2]" 1
308 1 24 LEU HA 1 25 SER H 2.650 . 2.650 2.336 2.121 2.893 0.243 10 0 "[ . 1 . 2]" 1
309 1 24 LEU HB3 1 25 SER H 3.330 . 3.330 2.745 1.607 3.454 0.124 2 0 "[ . 1 . 2]" 1
310 1 24 LEU HB3 1 25 SER QB 5.330 . 5.330 4.687 4.129 5.328 . 0 0 "[ . 1 . 2]" 1
311 1 24 LEU HB3 1 26 ARG H 3.460 . 3.460 3.066 2.389 3.882 0.422 10 0 "[ . 1 . 2]" 1
312 1 25 SER H 1 25 SER QB 3.280 . 3.280 2.567 2.395 3.349 0.069 18 0 "[ . 1 . 2]" 1
313 1 25 SER H 1 26 ARG QG 5.340 . 5.340 4.125 2.914 5.184 . 0 0 "[ . 1 . 2]" 1
314 1 25 SER QB 1 26 ARG H 4.370 . 4.370 3.245 2.488 4.041 . 0 0 "[ . 1 . 2]" 1
315 1 26 ARG H 1 26 ARG HG2 3.470 . 3.470 2.928 2.039 3.540 0.070 15 0 "[ . 1 . 2]" 1
316 1 26 ARG H 1 26 ARG HG3 3.470 . 3.470 2.829 2.153 3.536 0.066 10 0 "[ . 1 . 2]" 1
317 1 26 ARG HA 1 26 ARG HD2 5.500 . 5.500 4.397 2.317 4.829 . 0 0 "[ . 1 . 2]" 1
318 1 26 ARG HA 1 26 ARG HD3 5.500 . 5.500 4.710 3.661 5.517 0.017 16 0 "[ . 1 . 2]" 1
319 1 26 ARG HA 1 28 THR H 5.500 . 5.500 4.927 3.482 5.794 0.294 15 0 "[ . 1 . 2]" 1
320 1 26 ARG QB 1 27 SER H 4.040 . 4.040 2.798 1.710 4.026 . 0 0 "[ . 1 . 2]" 1
321 1 26 ARG QG 1 27 SER H 3.870 . 3.870 3.704 2.263 4.290 0.420 13 0 "[ . 1 . 2]" 1
322 1 27 SER H 1 27 SER QB 3.250 . 3.250 2.787 2.276 3.310 0.060 10 0 "[ . 1 . 2]" 1
323 1 27 SER H 1 28 THR H 4.590 . 4.590 3.546 2.374 4.453 . 0 0 "[ . 1 . 2]" 1
324 1 27 SER H 1 28 THR HA 5.470 . 5.470 5.175 4.236 5.490 0.020 4 0 "[ . 1 . 2]" 1
325 1 27 SER HA 1 28 THR H 3.330 . 3.330 2.406 2.112 3.493 0.163 14 0 "[ . 1 . 2]" 1
326 1 27 SER HA 1 28 THR HB 5.500 . 5.500 5.278 4.568 5.859 0.359 9 0 "[ . 1 . 2]" 1
327 1 27 SER HA 1 29 TYR H 5.220 . 5.220 4.169 3.140 5.364 0.144 5 0 "[ . 1 . 2]" 1
328 1 27 SER HB2 1 28 THR H 4.780 . 4.780 4.283 3.466 4.610 . 0 0 "[ . 1 . 2]" 1
329 1 27 SER HB3 1 28 THR H 4.780 . 4.780 4.208 3.462 4.661 . 0 0 "[ . 1 . 2]" 1
330 1 28 THR H 1 28 THR HG1 4.320 . 4.320 2.883 1.878 3.656 . 0 0 "[ . 1 . 2]" 1
331 1 28 THR H 1 29 TYR H 3.900 . 3.900 2.798 1.751 4.121 0.221 5 0 "[ . 1 . 2]" 1
332 1 28 THR HA 1 28 THR HG1 3.990 . 3.990 3.184 2.255 4.041 0.051 16 0 "[ . 1 . 2]" 1
333 1 28 THR HB 1 29 TYR H 4.270 . 4.270 3.637 1.985 4.401 0.131 15 0 "[ . 1 . 2]" 1
334 1 28 THR HG1 1 29 TYR H 4.930 . 4.930 3.720 1.906 4.816 . 0 0 "[ . 1 . 2]" 1
335 1 29 TYR H 1 29 TYR HD1 5.480 . 5.480 4.839 2.047 5.578 0.098 7 0 "[ . 1 . 2]" 1
336 1 29 TYR H 1 29 TYR HD2 5.500 . 5.500 4.371 2.026 5.581 0.081 11 0 "[ . 1 . 2]" 1
337 1 29 TYR HA 1 29 TYR HD1 4.460 . 4.460 3.073 2.240 4.576 0.116 7 0 "[ . 1 . 2]" 1
338 1 29 TYR HA 1 29 TYR HD2 4.950 . 4.950 4.003 2.124 4.476 . 0 0 "[ . 1 . 2]" 1
339 1 29 TYR HA 1 30 ALA H 3.520 . 3.520 2.638 2.069 3.563 0.043 10 0 "[ . 1 . 2]" 1
340 1 29 TYR HB2 1 30 ALA H 4.560 . 4.560 3.755 2.559 4.589 0.029 5 0 "[ . 1 . 2]" 1
341 1 29 TYR HB3 1 30 ALA H 4.560 . 4.560 3.448 1.736 4.518 . 0 0 "[ . 1 . 2]" 1
342 1 29 TYR HD1 1 30 ALA H 5.500 . 5.500 3.792 2.897 5.244 . 0 0 "[ . 1 . 2]" 1
343 1 29 TYR HD1 1 30 ALA HA 5.500 . 5.500 5.449 3.801 6.297 0.797 11 1 "[ . 1+ . 2]" 1
344 1 29 TYR HD2 1 30 ALA H 5.500 . 5.500 4.200 2.245 5.585 0.085 1 0 "[ . 1 . 2]" 1
345 1 30 ALA H 1 31 SER H 5.220 . 5.220 3.968 1.839 4.630 . 0 0 "[ . 1 . 2]" 1
346 1 30 ALA MB 1 31 SER H 5.500 . 5.500 2.917 2.488 3.688 . 0 0 "[ . 1 . 2]" 1
347 2 2 ARG H 2 2 ARG QG 5.040 . 5.040 2.960 1.894 4.262 . 0 0 "[ . 1 . 2]" 1
348 2 2 ARG HA 2 3 VAL H 2.930 . 2.930 2.431 2.150 3.044 0.114 14 0 "[ . 1 . 2]" 1
349 2 3 VAL H 2 3 VAL HB 3.790 . 3.790 2.581 2.280 3.590 . 0 0 "[ . 1 . 2]" 1
350 2 3 VAL H 2 4 ARG H 4.230 . 4.230 3.236 2.254 4.355 0.125 2 0 "[ . 1 . 2]" 1
351 2 3 VAL HA 2 4 ARG H 3.200 . 3.200 2.842 2.115 3.511 0.311 19 0 "[ . 1 . 2]" 1
352 2 3 VAL HB 2 4 ARG H 4.740 . 4.740 3.907 2.650 4.590 . 0 0 "[ . 1 . 2]" 1
353 2 3 VAL HB 2 18 THR MG 6.500 . 6.500 6.726 6.310 6.959 0.459 19 0 "[ . 1 . 2]" 1
354 2 3 VAL MG1 2 19 CYS QB 5.430 . 5.430 3.418 2.242 4.407 . 0 0 "[ . 1 . 2]" 1
355 2 3 VAL MG2 2 4 ARG H 5.500 . 5.500 4.074 3.823 4.317 . 0 0 "[ . 1 . 2]" 1
356 2 3 VAL MG2 2 18 THR HB 5.000 . 5.000 5.392 5.049 5.619 0.619 19 6 "[* - * * .* +2]" 1
357 2 4 ARG H 2 4 ARG QB 3.310 . 3.310 2.710 2.197 3.469 0.159 5 0 "[ . 1 . 2]" 1
358 2 4 ARG H 2 4 ARG QG 4.530 . 4.530 3.473 1.872 4.352 . 0 0 "[ . 1 . 2]" 1
359 2 4 ARG H 2 5 ARG HA 5.400 . 5.400 5.075 4.770 5.651 0.251 15 0 "[ . 1 . 2]" 1
360 2 4 ARG H 2 5 ARG QG 5.340 . 5.340 5.063 3.451 5.531 0.191 13 0 "[ . 1 . 2]" 1
361 2 4 ARG HA 2 4 ARG QD 4.750 . 4.750 3.071 2.258 4.389 . 0 0 "[ . 1 . 2]" 1
362 2 4 ARG HA 2 4 ARG QG 3.430 . 3.430 2.429 2.193 3.299 . 0 0 "[ . 1 . 2]" 1
363 2 4 ARG HA 2 5 ARG H 2.640 . 2.640 2.703 2.131 3.087 0.447 18 0 "[ . 1 . 2]" 1
364 2 4 ARG QB 2 4 ARG HE 4.780 . 4.780 3.275 2.190 4.321 . 0 0 "[ . 1 . 2]" 1
365 2 4 ARG QB 2 5 ARG H 3.320 . 3.320 2.167 1.655 3.392 0.072 17 0 "[ . 1 . 2]" 1
366 2 4 ARG QG 2 5 ARG H 4.000 . 4.000 3.011 1.705 4.218 0.218 5 0 "[ . 1 . 2]" 1
367 2 5 ARG H 2 5 ARG HB2 3.440 . 3.440 2.872 2.372 3.873 0.433 16 0 "[ . 1 . 2]" 1
368 2 5 ARG H 2 6 THR H 4.480 . 4.480 3.796 2.413 4.573 0.093 15 0 "[ . 1 . 2]" 1
369 2 5 ARG H 2 6 THR MG 5.500 . 5.500 4.978 3.837 5.769 0.269 8 0 "[ . 1 . 2]" 1
370 2 5 ARG HA 2 5 ARG QG . . 3.410 2.580 2.148 3.276 . 0 0 "[ . 1 . 2]" 1
371 2 5 ARG HA 2 6 THR H 2.900 . 2.900 3.016 2.274 3.503 0.603 18 4 "[ . -1 ** . + 2]" 1
372 2 5 ARG HA 2 6 THR HG1 5.500 . 5.500 4.646 3.928 5.381 . 0 0 "[ . 1 . 2]" 1
373 2 5 ARG HA 2 7 LEU MD2 6.500 . 6.500 3.722 2.934 4.216 . 0 0 "[ . 1 . 2]" 1
374 2 5 ARG QB 2 6 THR H 5.040 . 5.040 1.941 1.438 2.586 . 0 0 "[ . 1 . 2]" 1
375 2 5 ARG HB2 2 7 LEU H 4.560 . 4.560 4.222 3.593 4.970 0.410 1 0 "[ . 1 . 2]" 1
376 2 5 ARG HB3 2 5 ARG HE 5.500 . 5.500 3.893 2.215 4.679 . 0 0 "[ . 1 . 2]" 1
377 2 5 ARG HB3 2 6 THR HG1 4.700 . 4.700 3.637 2.787 5.356 0.656 5 1 "[ + 1 . 2]" 1
378 2 5 ARG QD 2 6 THR H 6.500 . 6.500 4.150 3.646 4.925 . 0 0 "[ . 1 . 2]" 1
379 2 5 ARG QD 2 7 LEU MD2 6.500 . 6.500 3.757 2.086 5.482 . 0 0 "[ . 1 . 2]" 1
380 2 5 ARG HE 2 7 LEU MD2 6.500 . 6.500 5.096 2.812 6.390 . 0 0 "[ . 1 . 2]" 1
381 2 5 ARG QG 2 7 LEU MD2 6.340 . 6.340 3.498 2.219 4.376 . 0 0 "[ . 1 . 2]" 1
382 2 6 THR H 2 6 THR HB 3.760 . 3.760 3.778 3.555 4.046 0.286 5 0 "[ . 1 . 2]" 1
383 2 6 THR H 2 6 THR HG1 3.950 . 3.950 2.594 1.781 3.871 . 0 0 "[ . 1 . 2]" 1
384 2 6 THR H 2 7 LEU H 3.290 . 3.290 2.540 2.189 3.348 0.058 14 0 "[ . 1 . 2]" 1
385 2 6 THR H 2 7 LEU HA 4.860 . 4.860 4.841 4.661 5.134 0.274 2 0 "[ . 1 . 2]" 1
386 2 6 THR H 2 7 LEU MD1 5.500 . 5.500 4.547 3.974 4.949 . 0 0 "[ . 1 . 2]" 1
387 2 6 THR H 2 8 GLN H 5.500 . 5.500 5.353 4.891 5.686 0.186 14 0 "[ . 1 . 2]" 1
388 2 6 THR HA 2 6 THR HG1 3.820 . 3.820 3.571 3.314 3.830 0.010 20 0 "[ . 1 . 2]" 1
389 2 6 THR HA 2 7 LEU H 3.440 . 3.440 3.254 2.341 3.544 0.104 10 0 "[ . 1 . 2]" 1
390 2 6 THR HB 2 7 LEU H 4.080 . 4.080 3.343 2.561 4.433 0.353 5 0 "[ . 1 . 2]" 1
391 2 6 THR HB 2 7 LEU HB3 5.500 . 5.500 5.486 4.384 5.790 0.290 2 0 "[ . 1 . 2]" 1
392 2 6 THR HB 2 7 LEU MD2 6.500 . 6.500 4.231 2.741 4.689 . 0 0 "[ . 1 . 2]" 1
393 2 6 THR HB 2 7 LEU HG 5.500 . 5.500 5.131 4.804 5.782 0.282 4 0 "[ . 1 . 2]" 1
394 2 6 THR HG1 2 7 LEU H 4.250 . 4.250 3.055 1.531 4.379 0.129 16 0 "[ . 1 . 2]" 1
395 2 6 THR HG1 2 7 LEU HA 5.500 . 5.500 4.846 3.796 6.034 0.534 16 1 "[ . 1 .+ 2]" 1
396 2 6 THR HG1 2 7 LEU HB3 5.500 . 5.500 4.924 3.737 5.650 0.150 16 0 "[ . 1 . 2]" 1
397 2 6 THR HG1 2 7 LEU HG 5.500 . 5.500 4.851 3.714 5.338 . 0 0 "[ . 1 . 2]" 1
398 2 7 LEU H 2 7 LEU MD1 5.200 . 5.200 4.033 3.630 4.284 . 0 0 "[ . 1 . 2]" 1
399 2 7 LEU H 2 7 LEU MD2 4.240 . 4.240 2.421 1.944 3.090 . 0 0 "[ . 1 . 2]" 1
400 2 7 LEU H 2 7 LEU HG 2.930 . 2.930 2.665 1.898 3.192 0.262 18 0 "[ . 1 . 2]" 1
401 2 7 LEU H 2 8 GLN H 4.790 . 4.790 3.874 3.017 4.314 . 0 0 "[ . 1 . 2]" 1
402 2 7 LEU HA 2 7 LEU MD1 4.730 . 4.730 4.051 4.030 4.076 . 0 0 "[ . 1 . 2]" 1
403 2 7 LEU HB2 2 7 LEU MD1 3.380 . 3.380 2.128 2.054 2.154 . 0 0 "[ . 1 . 2]" 1
404 2 7 LEU HB2 2 8 GLN H 3.470 . 3.470 1.981 1.791 2.243 . 0 0 "[ . 1 . 2]" 1
405 2 7 LEU HB2 2 8 GLN HB2 4.140 . 4.140 3.244 3.082 3.708 . 0 0 "[ . 1 . 2]" 1
406 2 7 LEU HB2 2 8 GLN HB3 4.860 . 4.860 4.356 3.897 4.520 . 0 0 "[ . 1 . 2]" 1
407 2 7 LEU HB2 2 22 ILE H 4.770 . 4.770 4.763 4.547 4.953 0.183 2 0 "[ . 1 . 2]" 1
408 2 7 LEU HB2 2 22 ILE HA 5.450 . 5.450 4.545 4.282 5.193 . 0 0 "[ . 1 . 2]" 1
409 2 7 LEU HB2 2 23 ARG HA 3.370 . 3.370 2.894 2.475 3.349 . 0 0 "[ . 1 . 2]" 1
410 2 7 LEU MD1 2 8 GLN H 4.130 . 4.130 1.827 1.610 2.409 . 0 0 "[ . 1 . 2]" 1
411 2 7 LEU MD1 2 21 CYS HA 5.390 . 5.390 3.668 3.321 4.160 . 0 0 "[ . 1 . 2]" 1
412 2 7 LEU MD1 2 21 CYS HB2 4.100 . 4.100 3.538 2.445 3.975 . 0 0 "[ . 1 . 2]" 1
413 2 7 LEU MD1 2 21 CYS HB3 3.510 . 3.510 2.996 2.797 3.562 0.052 13 0 "[ . 1 . 2]" 1
414 2 7 LEU MD1 2 22 ILE H 5.200 . 5.200 2.512 2.208 3.006 . 0 0 "[ . 1 . 2]" 1
415 2 7 LEU MD1 2 22 ILE HA 4.440 . 4.440 2.042 1.969 2.222 . 0 0 "[ . 1 . 2]" 1
416 2 7 LEU MD1 2 23 ARG H 4.970 . 4.970 2.561 2.247 2.884 . 0 0 "[ . 1 . 2]" 1
417 2 7 LEU MD1 2 23 ARG HA 4.140 . 4.140 3.007 2.383 3.310 . 0 0 "[ . 1 . 2]" 1
418 2 7 LEU MD1 2 23 ARG HE 5.500 . 5.500 4.488 3.033 5.252 . 0 0 "[ . 1 . 2]" 1
419 2 7 LEU MD1 2 24 LEU H 5.500 . 5.500 4.169 4.006 4.328 . 0 0 "[ . 1 . 2]" 1
420 2 7 LEU HG 2 8 GLN H 3.960 . 3.960 2.098 1.753 2.458 . 0 0 "[ . 1 . 2]" 1
421 2 7 LEU HG 2 9 CYS H 5.430 . 5.430 5.609 5.437 5.743 0.313 14 0 "[ . 1 . 2]" 1
422 2 7 LEU HG 2 9 CYS HB2 5.390 . 5.390 5.483 5.303 5.602 0.212 2 0 "[ . 1 . 2]" 1
423 2 7 LEU HG 2 21 CYS HA 5.320 . 5.320 5.018 4.688 5.303 . 0 0 "[ . 1 . 2]" 1
424 2 7 LEU HG 2 21 CYS HB2 4.440 . 4.440 4.412 3.579 4.713 0.273 4 0 "[ . 1 . 2]" 1
425 2 7 LEU HG 2 21 CYS HB3 3.450 . 3.450 3.274 3.057 3.562 0.112 13 0 "[ . 1 . 2]" 1
426 2 7 LEU HG 2 22 ILE H 5.030 . 5.030 4.432 4.201 4.653 . 0 0 "[ . 1 . 2]" 1
427 2 7 LEU HG 2 22 ILE HA 5.500 . 5.500 4.556 4.415 4.876 . 0 0 "[ . 1 . 2]" 1
428 2 8 GLN H 2 8 GLN HB2 3.460 . 3.460 2.701 2.506 3.201 . 0 0 "[ . 1 . 2]" 1
429 2 8 GLN H 2 8 GLN HB3 3.540 . 3.540 3.129 2.919 3.333 . 0 0 "[ . 1 . 2]" 1
430 2 8 GLN H 2 8 GLN HG2 5.160 . 5.160 4.628 4.255 5.022 . 0 0 "[ . 1 . 2]" 1
431 2 8 GLN H 2 8 GLN HG3 5.160 . 5.160 4.615 4.230 5.011 . 0 0 "[ . 1 . 2]" 1
432 2 8 GLN H 2 9 CYS HB2 4.850 . 4.850 5.268 5.138 5.482 0.632 10 5 "[ . + -* ** 2]" 1
433 2 8 GLN H 2 22 ILE H 3.310 . 3.310 3.431 3.356 3.513 0.203 11 0 "[ . 1 . 2]" 1
434 2 8 GLN HA 2 9 CYS H 2.660 . 2.660 2.159 2.092 2.217 . 0 0 "[ . 1 . 2]" 1
435 2 8 GLN HA 2 9 CYS HB2 4.410 . 4.410 4.274 4.020 4.529 0.119 13 0 "[ . 1 . 2]" 1
436 2 8 GLN HA 2 22 ILE H 4.880 . 4.880 4.806 4.739 4.942 0.062 7 0 "[ . 1 . 2]" 1
437 2 8 GLN HB2 2 9 CYS H 4.730 . 4.730 4.300 4.117 4.410 . 0 0 "[ . 1 . 2]" 1
438 2 8 GLN HB2 2 22 ILE H 5.500 . 5.500 3.962 3.765 4.649 . 0 0 "[ . 1 . 2]" 1
439 2 8 GLN HB3 2 9 CYS H 4.500 . 4.500 3.528 3.297 3.798 . 0 0 "[ . 1 . 2]" 1
440 2 8 GLN HB3 2 22 ILE H 4.670 . 4.670 2.816 2.511 3.037 . 0 0 "[ . 1 . 2]" 1
441 2 8 GLN HB3 2 22 ILE HB 5.120 . 5.120 5.188 4.697 5.292 0.172 13 0 "[ . 1 . 2]" 1
442 2 8 GLN QG 2 9 CYS H 4.410 . 4.410 2.826 2.236 3.617 . 0 0 "[ . 1 . 2]" 1
443 2 8 GLN O 2 22 ILE H 2.000 . 2.000 2.216 2.148 2.281 0.281 15 0 "[ . 1 . 2]" 1
444 2 8 GLN O 2 22 ILE N 3.000 . 3.000 2.901 2.797 3.026 0.026 7 0 "[ . 1 . 2]" 1
445 2 9 CYS H 2 9 CYS HB2 3.550 . 3.550 2.904 2.612 3.167 . 0 0 "[ . 1 . 2]" 1
446 2 9 CYS H 2 9 CYS HB3 3.280 . 3.280 2.500 2.305 2.744 . 0 0 "[ . 1 . 2]" 1
447 2 9 CYS H 2 22 ILE H 4.980 . 4.980 4.882 4.755 5.028 0.048 14 0 "[ . 1 . 2]" 1
448 2 9 CYS H 2 22 ILE MD 5.500 . 5.500 5.014 4.513 5.206 . 0 0 "[ . 1 . 2]" 1
449 2 9 CYS HA 2 10 SER H 2.720 . 2.720 2.116 2.080 2.174 . 0 0 "[ . 1 . 2]" 1
450 2 9 CYS HA 2 10 SER QB 4.900 . 4.900 4.341 3.994 4.408 . 0 0 "[ . 1 . 2]" 1
451 2 9 CYS HA 2 22 ILE MD 5.120 . 5.120 4.551 4.096 4.790 . 0 0 "[ . 1 . 2]" 1
452 2 9 CYS QB 2 22 ILE H 5.000 . 5.000 5.365 5.260 5.505 0.505 9 1 "[ . +1 . 2]" 1
453 2 9 CYS HB2 2 10 SER H 5.110 . 5.110 4.204 3.925 4.441 . 0 0 "[ . 1 . 2]" 1
454 2 9 CYS HB3 2 10 SER HA 4.210 . 4.210 4.661 4.443 4.793 0.583 13 8 "[ * .- 1**+*. **]" 1
455 2 10 SER H 2 10 SER QB 3.300 . 3.300 2.766 2.607 3.150 . 0 0 "[ . 1 . 2]" 1
456 2 10 SER H 2 20 SER O 2.000 . 2.000 1.883 1.613 2.123 0.123 15 0 "[ . 1 . 2]" 1
457 2 10 SER HA 2 11 CYS H 2.400 . 2.400 2.316 2.218 2.386 . 0 0 "[ . 1 . 2]" 1
458 2 10 SER HA 2 11 CYS HA 4.790 . 4.790 4.460 4.423 4.502 . 0 0 "[ . 1 . 2]" 1
459 2 10 SER HA 2 11 CYS HB2 4.830 . 4.830 4.704 4.040 4.861 0.031 10 0 "[ . 1 . 2]" 1
460 2 10 SER QB 2 11 CYS H 2.840 . 2.840 2.761 2.538 3.208 0.368 17 0 "[ . 1 . 2]" 1
461 2 10 SER QB 2 11 CYS HA 5.340 . 5.340 4.174 4.039 4.449 . 0 0 "[ . 1 . 2]" 1
462 2 10 SER N 2 20 SER O 3.000 . 3.000 2.672 2.439 2.884 . 0 0 "[ . 1 . 2]" 1
463 2 10 SER O 2 20 SER H 2.000 . 2.000 1.946 1.673 2.119 0.119 11 0 "[ . 1 . 2]" 1
464 2 10 SER O 2 20 SER N 3.000 . 3.000 2.814 2.600 3.032 0.032 15 0 "[ . 1 . 2]" 1
465 2 11 CYS H 2 11 CYS HB2 2.810 . 2.810 2.897 2.713 2.993 0.183 15 0 "[ . 1 . 2]" 1
466 2 11 CYS HA 2 12 ARG H 2.710 . 2.710 2.347 2.283 2.397 . 0 0 "[ . 1 . 2]" 1
467 2 11 CYS HA 2 12 ARG HA 4.960 . 4.960 4.517 4.461 4.558 . 0 0 "[ . 1 . 2]" 1
468 2 11 CYS HA 2 18 THR H 4.540 . 4.540 4.248 3.900 4.632 0.092 17 0 "[ . 1 . 2]" 1
469 2 11 CYS HA 2 18 THR HG1 5.130 . 5.130 4.919 4.338 5.240 0.110 19 0 "[ . 1 . 2]" 1
470 2 11 CYS HB3 2 12 ARG H 2.910 . 2.910 2.882 2.637 3.367 0.457 15 0 "[ . 1 . 2]" 1
471 2 11 CYS HB3 2 12 ARG HA 5.110 . 5.110 4.643 4.092 4.788 . 0 0 "[ . 1 . 2]" 1
472 2 12 ARG H 2 12 ARG HB3 3.600 . 3.600 3.191 2.605 3.656 0.056 17 0 "[ . 1 . 2]" 1
473 2 12 ARG H 2 12 ARG QD 4.760 . 4.760 4.386 4.090 4.773 0.013 9 0 "[ . 1 . 2]" 1
474 2 12 ARG H 2 12 ARG HG2 3.580 . 3.580 2.836 2.293 3.924 0.344 16 0 "[ . 1 . 2]" 1
475 2 12 ARG H 2 12 ARG HG3 4.300 . 4.300 3.521 2.056 4.486 0.186 16 0 "[ . 1 . 2]" 1
476 2 12 ARG H 2 13 ARG H 4.410 . 4.410 4.364 4.216 4.426 0.016 10 0 "[ . 1 . 2]" 1
477 2 12 ARG H 2 18 THR H 3.200 . 3.200 2.342 2.037 2.757 . 0 0 "[ . 1 . 2]" 1
478 2 12 ARG H 2 18 THR HB 4.800 . 4.800 3.484 2.943 4.970 0.170 7 0 "[ . 1 . 2]" 1
479 2 12 ARG H 2 18 THR HG1 4.040 . 4.040 2.932 2.239 3.394 . 0 0 "[ . 1 . 2]" 1
480 2 12 ARG H 2 18 THR O 2.000 . 2.000 2.238 2.061 2.314 0.314 14 0 "[ . 1 . 2]" 1
481 2 12 ARG HA 2 12 ARG HB3 2.960 . 2.960 2.594 2.302 2.970 0.010 16 0 "[ . 1 . 2]" 1
482 2 12 ARG HA 2 13 ARG H 2.820 . 2.820 2.266 2.155 2.391 . 0 0 "[ . 1 . 2]" 1
483 2 12 ARG HA 2 13 ARG HB3 4.650 . 4.650 4.792 4.700 4.897 0.247 20 0 "[ . 1 . 2]" 1
484 2 12 ARG HB2 2 12 ARG QD 2.930 . 2.930 2.502 2.206 2.944 0.014 14 0 "[ . 1 . 2]" 1
485 2 12 ARG HB2 2 12 ARG HE 4.840 . 4.840 3.958 2.190 4.855 0.015 7 0 "[ . 1 . 2]" 1
486 2 12 ARG HB2 2 12 ARG HG3 2.970 . 2.970 2.480 2.391 2.693 . 0 0 "[ . 1 . 2]" 1
487 2 12 ARG HB2 2 13 ARG H 3.280 . 3.280 3.013 2.411 3.617 0.337 3 0 "[ . 1 . 2]" 1
488 2 12 ARG HB2 2 18 THR H 5.500 . 5.500 4.985 4.499 5.499 . 0 0 "[ . 1 . 2]" 1
489 2 12 ARG HB3 2 12 ARG HE 4.780 . 4.780 4.052 2.262 4.843 0.063 16 0 "[ . 1 . 2]" 1
490 2 12 ARG HB3 2 18 THR H 5.280 . 5.280 4.809 3.881 5.385 0.105 10 0 "[ . 1 . 2]" 1
491 2 12 ARG QD 2 18 THR HB 5.340 . 5.340 3.754 2.705 4.772 . 0 0 "[ . 1 . 2]" 1
492 2 12 ARG QD 2 18 THR HG1 4.330 . 4.330 3.630 2.507 3.959 . 0 0 "[ . 1 . 2]" 1
493 2 12 ARG HE 2 12 ARG HG2 4.130 . 4.130 3.101 2.379 3.967 . 0 0 "[ . 1 . 2]" 1
494 2 12 ARG HE 2 18 THR HG1 5.350 . 5.350 4.175 2.317 5.218 . 0 0 "[ . 1 . 2]" 1
495 2 12 ARG HG2 2 13 ARG H 4.740 . 4.740 4.428 3.226 5.018 0.278 12 0 "[ . 1 . 2]" 1
496 2 12 ARG HG2 2 18 THR H 5.500 . 5.500 3.631 2.850 4.790 . 0 0 "[ . 1 . 2]" 1
497 2 12 ARG HG3 2 13 ARG H 4.010 . 4.010 3.524 2.099 4.258 0.248 11 0 "[ . 1 . 2]" 1
498 2 12 ARG HG3 2 18 THR H 4.870 . 4.870 3.794 3.056 5.007 0.137 5 0 "[ . 1 . 2]" 1
499 2 12 ARG HG3 2 18 THR HB 5.500 . 5.500 3.757 2.326 5.626 0.126 9 0 "[ . 1 . 2]" 1
500 2 12 ARG N 2 18 THR O 3.000 . 3.000 3.144 2.916 3.233 0.233 2 0 "[ . 1 . 2]" 1
501 2 12 ARG O 2 18 THR H 2.000 . 2.000 1.658 1.479 1.993 . 0 0 "[ . 1 . 2]" 1
502 2 12 ARG O 2 18 THR N 3.000 . 3.000 2.460 2.335 2.659 . 0 0 "[ . 1 . 2]" 1
503 2 13 ARG H 2 13 ARG HB2 2.890 . 2.890 2.556 2.421 2.884 . 0 0 "[ . 1 . 2]" 1
504 2 13 ARG H 2 13 ARG HB3 2.950 . 2.950 2.571 2.429 2.648 . 0 0 "[ . 1 . 2]" 1
505 2 13 ARG H 2 13 ARG HD2 5.500 . 5.500 5.104 4.358 5.914 0.414 10 0 "[ . 1 . 2]" 1
506 2 13 ARG H 2 13 ARG HD3 5.500 . 5.500 4.998 4.737 5.748 0.248 1 0 "[ . 1 . 2]" 1
507 2 13 ARG H 2 13 ARG HG2 4.740 . 4.740 4.490 4.357 4.660 . 0 0 "[ . 1 . 2]" 1
508 2 13 ARG H 2 14 VAL H 4.680 . 4.680 4.561 4.530 4.600 . 0 0 "[ . 1 . 2]" 1
509 2 13 ARG HA 2 13 ARG HD2 4.690 . 4.690 3.961 2.949 4.603 . 0 0 "[ . 1 . 2]" 1
510 2 13 ARG HA 2 13 ARG HE 5.500 . 5.500 4.982 3.590 5.648 0.148 3 0 "[ . 1 . 2]" 1
511 2 13 ARG HA 2 13 ARG HG3 3.330 . 3.330 2.533 2.293 3.386 0.056 11 0 "[ . 1 . 2]" 1
512 2 13 ARG HA 2 14 VAL HB 5.480 . 5.480 4.427 4.135 4.602 . 0 0 "[ . 1 . 2]" 1
513 2 13 ARG HA 2 14 VAL MG1 4.320 . 4.320 3.438 3.130 3.787 . 0 0 "[ . 1 . 2]" 1
514 2 13 ARG HA 2 15 CYS H 4.630 . 4.630 4.445 3.575 4.987 0.357 2 0 "[ . 1 . 2]" 1
515 2 13 ARG HA 2 17 ASN H 4.530 . 4.530 3.044 2.644 4.082 . 0 0 "[ . 1 . 2]" 1
516 2 13 ARG HA 2 17 ASN HA . . 4.000 2.235 2.100 2.473 . 0 0 "[ . 1 . 2]" 1
517 2 13 ARG HA 2 17 ASN HB2 5.300 . 5.300 4.193 2.992 5.013 . 0 0 "[ . 1 . 2]" 1
518 2 13 ARG HA 2 17 ASN HB3 5.390 . 5.390 4.828 3.982 5.415 0.025 10 0 "[ . 1 . 2]" 1
519 2 13 ARG HA 2 18 THR H 5.250 . 5.250 3.755 3.201 4.005 . 0 0 "[ . 1 . 2]" 1
520 2 13 ARG HB2 2 13 ARG HG3 2.790 . 2.790 2.552 2.251 2.877 0.087 16 0 "[ . 1 . 2]" 1
521 2 13 ARG HB2 2 14 VAL H 3.630 . 3.630 3.875 3.755 3.953 0.323 7 0 "[ . 1 . 2]" 1
522 2 13 ARG HB2 2 17 ASN HA 4.900 . 4.900 4.476 4.185 4.667 . 0 0 "[ . 1 . 2]" 1
523 2 13 ARG HB3 2 13 ARG HD3 3.120 . 3.120 2.921 2.534 3.470 0.350 11 0 "[ . 1 . 2]" 1
524 2 13 ARG HB3 2 13 ARG HE 5.500 . 5.500 3.722 2.253 5.087 . 0 0 "[ . 1 . 2]" 1
525 2 13 ARG HB3 2 13 ARG HG2 2.750 . 2.750 2.459 2.256 2.917 0.167 11 0 "[ . 1 . 2]" 1
526 2 13 ARG HB3 2 14 VAL H 3.350 . 3.350 3.737 3.563 3.884 0.534 9 2 "[ - . +1 . 2]" 1
527 2 13 ARG HD2 2 15 CYS H 5.290 . 5.290 4.665 2.796 5.405 0.115 19 0 "[ . 1 . 2]" 1
528 2 13 ARG HD2 2 17 ASN H 5.190 . 5.190 5.365 4.999 5.507 0.317 20 0 "[ . 1 . 2]" 1
529 2 13 ARG HD3 2 13 ARG HG2 2.970 . 2.970 2.624 2.344 3.018 0.048 4 0 "[ . 1 . 2]" 1
530 2 13 ARG HD3 2 14 VAL H 5.250 . 5.250 4.463 2.950 4.979 . 0 0 "[ . 1 . 2]" 1
531 2 13 ARG HD3 2 15 CYS H 5.500 . 5.500 5.005 2.706 5.600 0.100 2 0 "[ . 1 . 2]" 1
532 2 13 ARG HG2 2 14 VAL H 3.220 . 3.220 2.438 1.693 3.260 0.040 5 0 "[ . 1 . 2]" 1
533 2 13 ARG HG2 2 14 VAL HA 3.870 . 3.870 3.444 3.061 4.086 0.216 16 0 "[ . 1 . 2]" 1
534 2 13 ARG HG2 2 15 CYS H 4.680 . 4.680 3.099 2.535 3.616 . 0 0 "[ . 1 . 2]" 1
535 2 13 ARG HG2 2 15 CYS HA 5.190 . 5.190 4.953 4.392 5.342 0.152 16 0 "[ . 1 . 2]" 1
536 2 13 ARG HG3 2 15 CYS H 5.150 . 5.150 3.403 2.827 4.617 . 0 0 "[ . 1 . 2]" 1
537 2 13 ARG HG3 2 15 CYS HA 5.360 . 5.360 5.032 4.610 5.824 0.464 14 0 "[ . 1 . 2]" 1
538 2 13 ARG HG3 2 17 ASN HA 5.820 . 5.820 4.276 3.865 5.381 . 0 0 "[ . 1 . 2]" 1
539 2 14 VAL H 2 14 VAL HB 3.270 . 3.270 3.511 3.332 3.634 0.364 15 0 "[ . 1 . 2]" 1
540 2 14 VAL H 2 14 VAL MG1 3.610 . 3.610 2.635 2.445 2.803 . 0 0 "[ . 1 . 2]" 1
541 2 14 VAL H 2 15 CYS H 3.220 . 3.220 2.441 1.546 2.893 . 0 0 "[ . 1 . 2]" 1
542 2 14 VAL HA 2 15 CYS H 2.800 . 2.800 2.725 2.389 3.423 0.623 10 4 "[ . +* . * -2]" 1
543 2 14 VAL HA 2 15 CYS HA 4.840 . 4.840 4.609 4.525 4.692 . 0 0 "[ . 1 . 2]" 1
544 2 14 VAL HA 2 15 CYS QB 4.220 . 4.220 4.013 3.833 4.625 0.405 11 0 "[ . 1 . 2]" 1
545 2 14 VAL HB 2 15 CYS H 4.730 . 4.730 4.522 3.952 4.701 . 0 0 "[ . 1 . 2]" 1
546 2 14 VAL MG1 2 15 CYS HA 5.380 . 5.380 4.845 4.004 5.191 . 0 0 "[ . 1 . 2]" 1
547 2 14 VAL MG1 2 15 CYS QB 5.340 . 5.340 3.742 2.494 4.098 . 0 0 "[ . 1 . 2]" 1
548 2 14 VAL MG1 2 16 ARG H 4.290 . 4.290 2.549 2.251 3.111 . 0 0 "[ . 1 . 2]" 1
549 2 14 VAL MG1 2 16 ARG HA 5.770 . 5.770 4.633 4.354 5.054 . 0 0 "[ . 1 . 2]" 1
550 2 14 VAL MG1 2 16 ARG QB 4.460 . 4.460 3.738 3.368 3.980 . 0 0 "[ . 1 . 2]" 1
551 2 14 VAL MG1 2 17 ASN HA 5.500 . 5.500 2.821 2.203 4.037 . 0 0 "[ . 1 . 2]" 1
552 2 14 VAL MG2 2 15 CYS QB 5.030 . 5.030 3.053 2.596 3.439 . 0 0 "[ . 1 . 2]" 1
553 2 14 VAL MG2 2 29 TYR QD 5.500 . 5.500 5.625 5.533 5.730 0.230 2 0 "[ . 1 . 2]" 1
554 2 15 CYS H 2 15 CYS QB 3.540 . 3.540 3.129 3.013 3.447 . 0 0 "[ . 1 . 2]" 1
555 2 15 CYS H 2 16 ARG H 3.500 . 3.500 2.476 1.452 2.912 . 0 0 "[ . 1 . 2]" 1
556 2 15 CYS HA 2 16 ARG H 2.970 . 2.970 3.320 3.237 3.383 0.413 6 0 "[ . 1 . 2]" 1
557 2 15 CYS HA 2 16 ARG QB 5.500 . 5.500 4.373 4.306 4.420 . 0 0 "[ . 1 . 2]" 1
558 2 15 CYS HA 2 17 ASN H 5.230 . 5.230 4.877 4.604 5.375 0.145 5 0 "[ . 1 . 2]" 1
559 2 15 CYS QB 2 16 ARG H 4.040 . 4.040 3.501 3.233 3.728 . 0 0 "[ . 1 . 2]" 1
560 2 15 CYS QB 2 16 ARG QD 4.290 . 4.290 4.403 3.833 4.655 0.365 10 0 "[ . 1 . 2]" 1
561 2 15 CYS HB2 2 16 ARG QB 4.560 . 4.560 4.469 3.386 4.788 0.228 3 0 "[ . 1 . 2]" 1
562 2 15 CYS HB3 2 16 ARG QB 4.560 . 4.560 4.303 3.648 4.744 0.184 11 0 "[ . 1 . 2]" 1
563 2 16 ARG H 2 16 ARG QB 3.860 . 3.860 2.944 2.878 3.003 . 0 0 "[ . 1 . 2]" 1
564 2 16 ARG H 2 17 ASN H 3.460 . 3.460 1.870 1.412 2.371 . 0 0 "[ . 1 . 2]" 1
565 2 16 ARG H 2 17 ASN HA 5.280 . 5.280 3.888 3.661 4.061 . 0 0 "[ . 1 . 2]" 1
566 2 16 ARG HA 2 16 ARG QD 4.210 . 4.210 2.641 2.224 3.757 . 0 0 "[ . 1 . 2]" 1
567 2 16 ARG HA 2 16 ARG HG2 4.080 . 4.080 3.402 2.893 3.549 . 0 0 "[ . 1 . 2]" 1
568 2 16 ARG HA 2 16 ARG HG3 4.080 . 4.080 2.240 2.077 2.368 . 0 0 "[ . 1 . 2]" 1
569 2 16 ARG HA 2 17 ASN H 2.610 . 2.610 2.985 2.768 3.442 0.832 16 4 "[ * - 1 * .+ 2]" 1
570 2 16 ARG HA 2 17 ASN HB2 5.290 . 5.290 3.985 3.736 4.509 . 0 0 "[ . 1 . 2]" 1
571 2 16 ARG QB 2 16 ARG QD 2.630 . 2.630 2.190 2.108 2.274 . 0 0 "[ . 1 . 2]" 1
572 2 16 ARG QB 2 17 ASN H 4.270 . 4.270 3.437 2.146 3.798 . 0 0 "[ . 1 . 2]" 1
573 2 16 ARG QB 2 18 THR H 5.500 . 5.500 5.913 5.602 6.064 0.564 1 2 "[+ . 1- . 2]" 1
574 2 16 ARG QG 2 17 ASN H 4.300 . 4.300 4.469 3.959 4.600 0.300 14 0 "[ . 1 . 2]" 1
575 2 17 ASN H 2 17 ASN HB2 3.300 . 3.300 3.148 3.021 3.532 0.232 8 0 "[ . 1 . 2]" 1
576 2 17 ASN H 2 17 ASN HB3 3.570 . 3.570 3.847 3.493 3.977 0.407 15 0 "[ . 1 . 2]" 1
577 2 17 ASN H 2 17 ASN HD21 5.500 . 5.500 5.105 3.741 5.769 0.269 10 0 "[ . 1 . 2]" 1
578 2 17 ASN H 2 18 THR H 4.330 . 4.330 4.133 3.860 4.299 . 0 0 "[ . 1 . 2]" 1
579 2 17 ASN HA 2 18 THR H 2.980 . 2.980 2.187 2.082 2.388 . 0 0 "[ . 1 . 2]" 1
580 2 17 ASN HA 2 18 THR HG1 4.570 . 4.570 3.508 3.126 4.422 . 0 0 "[ . 1 . 2]" 1
581 2 17 ASN HB2 2 18 THR H 4.310 . 4.310 4.137 3.764 4.333 0.023 10 0 "[ . 1 . 2]" 1
582 2 17 ASN HB2 2 18 THR HA 5.500 . 5.500 5.604 4.799 5.788 0.288 17 0 "[ . 1 . 2]" 1
583 2 17 ASN HB3 2 18 THR H 4.110 . 4.110 3.371 2.499 3.892 . 0 0 "[ . 1 . 2]" 1
584 2 17 ASN HB3 2 18 THR HA 5.110 . 5.110 4.417 3.980 4.926 . 0 0 "[ . 1 . 2]" 1
585 2 18 THR H 2 18 THR HB 3.720 . 3.720 3.286 3.113 3.679 . 0 0 "[ . 1 . 2]" 1
586 2 18 THR H 2 18 THR HG1 3.630 . 3.630 2.034 1.621 2.850 . 0 0 "[ . 1 . 2]" 1
587 2 18 THR HA 2 18 THR HG1 3.730 . 3.730 3.389 3.158 3.842 0.112 6 0 "[ . 1 . 2]" 1
588 2 18 THR HA 2 19 CYS H 2.820 . 2.820 2.321 2.208 2.394 . 0 0 "[ . 1 . 2]" 1
589 2 18 THR HA 2 19 CYS QB 4.130 . 4.130 3.931 3.795 4.498 0.368 7 0 "[ . 1 . 2]" 1
590 2 18 THR HB 2 19 CYS H 4.390 . 4.390 2.822 2.290 3.085 . 0 0 "[ . 1 . 2]" 1
591 2 18 THR HG1 2 19 CYS H 4.910 . 4.910 4.609 4.260 4.799 . 0 0 "[ . 1 . 2]" 1
592 2 19 CYS H 2 19 CYS QB 3.120 . 3.120 2.416 2.256 3.018 . 0 0 "[ . 1 . 2]" 1
593 2 19 CYS HA 2 20 SER H 2.850 . 2.850 2.123 2.094 2.153 . 0 0 "[ . 1 . 2]" 1
594 2 19 CYS HA 2 20 SER QB 5.340 . 5.340 4.411 4.268 4.570 . 0 0 "[ . 1 . 2]" 1
595 2 20 SER HA 2 21 CYS H 2.470 . 2.470 2.159 2.139 2.179 . 0 0 "[ . 1 . 2]" 1
596 2 20 SER HA 2 22 ILE HG13 5.500 . 5.500 4.604 4.359 4.882 . 0 0 "[ . 1 . 2]" 1
597 2 20 SER QB 2 21 CYS H 3.580 . 3.580 3.493 3.269 3.567 . 0 0 "[ . 1 . 2]" 1
598 2 20 SER QB 2 21 CYS HA 5.260 . 5.260 4.295 4.164 4.499 . 0 0 "[ . 1 . 2]" 1
599 2 20 SER QB 2 22 ILE MD 5.340 . 5.340 4.193 3.674 4.530 . 0 0 "[ . 1 . 2]" 1
600 2 20 SER QB 2 22 ILE HG13 4.330 . 4.330 3.423 3.175 3.654 . 0 0 "[ . 1 . 2]" 1
601 2 20 SER QB 2 22 ILE MG 4.280 . 4.280 4.080 3.969 4.226 . 0 0 "[ . 1 . 2]" 1
602 2 21 CYS H 2 21 CYS HB2 3.220 . 3.220 2.710 2.593 3.238 0.018 7 0 "[ . 1 . 2]" 1
603 2 21 CYS H 2 22 ILE HG13 4.620 . 4.620 3.866 3.598 4.097 . 0 0 "[ . 1 . 2]" 1
604 2 21 CYS HA 2 21 CYS HB3 3.000 . 3.000 2.449 2.240 2.517 . 0 0 "[ . 1 . 2]" 1
605 2 21 CYS HA 2 22 ILE H 2.890 . 2.890 2.126 2.098 2.178 . 0 0 "[ . 1 . 2]" 1
606 2 21 CYS HA 2 22 ILE HB 5.500 . 5.500 5.545 5.488 5.581 0.081 13 0 "[ . 1 . 2]" 1
607 2 21 CYS HA 2 22 ILE MD 5.010 . 5.010 3.272 3.017 3.381 . 0 0 "[ . 1 . 2]" 1
608 2 21 CYS HA 2 22 ILE HG13 5.500 . 5.500 3.301 3.231 3.399 . 0 0 "[ . 1 . 2]" 1
609 2 21 CYS HA 2 22 ILE MG 4.830 . 4.830 4.292 4.181 4.378 . 0 0 "[ . 1 . 2]" 1
610 2 21 CYS HB2 2 22 ILE H 4.000 . 4.000 4.142 3.600 4.249 0.249 15 0 "[ . 1 . 2]" 1
611 2 21 CYS HB3 2 22 ILE H 3.780 . 3.780 3.351 3.215 3.560 . 0 0 "[ . 1 . 2]" 1
612 2 21 CYS HB3 2 22 ILE HA 5.050 . 5.050 4.603 4.471 5.143 0.093 7 0 "[ . 1 . 2]" 1
613 2 21 CYS HB3 2 22 ILE HG13 5.270 . 5.270 5.188 5.101 5.296 0.026 13 0 "[ . 1 . 2]" 1
614 2 22 ILE H 2 22 ILE HB 3.860 . 3.860 3.806 3.688 3.866 0.006 3 0 "[ . 1 . 2]" 1
615 2 22 ILE H 2 22 ILE MD 4.640 . 4.640 1.876 1.760 1.926 . 0 0 "[ . 1 . 2]" 1
616 2 22 ILE H 2 22 ILE HG12 4.180 . 4.180 3.983 3.842 4.089 . 0 0 "[ . 1 . 2]" 1
617 2 22 ILE H 2 22 ILE HG13 4.090 . 4.090 2.634 2.554 2.761 . 0 0 "[ . 1 . 2]" 1
618 2 22 ILE H 2 23 ARG H 4.380 . 4.380 4.394 4.331 4.448 0.068 19 0 "[ . 1 . 2]" 1
619 2 22 ILE H 2 23 ARG HA 5.280 . 5.280 4.743 4.656 4.848 . 0 0 "[ . 1 . 2]" 1
620 2 22 ILE HA 2 22 ILE HG13 4.180 . 4.180 3.521 3.454 3.557 . 0 0 "[ . 1 . 2]" 1
621 2 22 ILE HA 2 22 ILE MG 2.990 . 2.990 2.158 2.124 2.173 . 0 0 "[ . 1 . 2]" 1
622 2 22 ILE HA 2 23 ARG H 2.910 . 2.910 2.370 2.250 2.532 . 0 0 "[ . 1 . 2]" 1
623 2 22 ILE HB 2 22 ILE MD 3.570 . 3.570 2.291 2.261 2.334 . 0 0 "[ . 1 . 2]" 1
624 2 22 ILE HB 2 23 ARG H 3.320 . 3.320 2.584 2.237 2.854 . 0 0 "[ . 1 . 2]" 1
625 2 22 ILE HB 2 24 LEU H 4.420 . 4.420 2.204 2.006 2.728 . 0 0 "[ . 1 . 2]" 1
626 2 22 ILE MD 2 23 ARG H 4.790 . 4.790 3.658 3.357 3.837 . 0 0 "[ . 1 . 2]" 1
627 2 22 ILE MD 2 23 ARG HA 4.330 . 4.330 3.883 3.555 4.069 . 0 0 "[ . 1 . 2]" 1
628 2 22 ILE MD 2 24 LEU H 3.570 . 3.570 2.435 1.739 3.484 . 0 0 "[ . 1 . 2]" 1
629 2 22 ILE HG12 2 22 ILE MG 3.080 . 3.080 2.376 2.347 2.415 . 0 0 "[ . 1 . 2]" 1
630 2 22 ILE HG12 2 23 ARG H 5.020 . 5.020 4.955 4.628 5.169 0.149 3 0 "[ . 1 . 2]" 1
631 2 22 ILE HG13 2 22 ILE MG 3.270 . 3.270 2.302 2.211 2.348 . 0 0 "[ . 1 . 2]" 1
632 2 22 ILE HG13 2 23 ARG H 4.980 . 4.980 4.990 4.813 5.117 0.137 3 0 "[ . 1 . 2]" 1
633 2 22 ILE HG13 2 28 THR HB 5.500 . 5.500 4.759 3.273 5.605 0.105 17 0 "[ . 1 . 2]" 1
634 2 22 ILE MG 2 23 ARG H 4.460 . 4.460 3.210 2.927 3.368 . 0 0 "[ . 1 . 2]" 1
635 2 22 ILE MG 2 24 LEU H 5.500 . 5.500 3.823 3.622 4.167 . 0 0 "[ . 1 . 2]" 1
636 2 23 ARG H 2 23 ARG QB 2.950 . 2.950 2.524 2.249 2.992 0.042 14 0 "[ . 1 . 2]" 1
637 2 23 ARG H 2 23 ARG HD2 5.500 . 5.500 4.277 1.931 5.064 . 0 0 "[ . 1 . 2]" 1
638 2 23 ARG H 2 23 ARG HD3 5.500 . 5.500 4.349 1.823 5.931 0.431 17 0 "[ . 1 . 2]" 1
639 2 23 ARG H 2 23 ARG QG 4.030 . 4.030 2.509 1.811 3.943 . 0 0 "[ . 1 . 2]" 1
640 2 23 ARG H 2 24 LEU H 3.260 . 3.260 2.455 2.206 2.926 . 0 0 "[ . 1 . 2]" 1
641 2 23 ARG H 2 24 LEU HB2 5.150 . 5.150 4.719 4.165 5.581 0.431 20 0 "[ . 1 . 2]" 1
642 2 23 ARG H 2 24 LEU HG 5.270 . 5.270 4.052 3.219 5.385 0.115 8 0 "[ . 1 . 2]" 1
643 2 23 ARG HA 2 23 ARG HD2 5.500 . 5.500 4.756 4.178 5.505 0.005 7 0 "[ . 1 . 2]" 1
644 2 23 ARG HA 2 23 ARG HD3 5.500 . 5.500 4.614 3.637 5.504 0.004 20 0 "[ . 1 . 2]" 1
645 2 23 ARG HA 2 23 ARG HG2 4.070 . 4.070 3.246 2.332 3.926 . 0 0 "[ . 1 . 2]" 1
646 2 23 ARG HA 2 23 ARG HG3 4.070 . 4.070 3.165 2.339 3.788 . 0 0 "[ . 1 . 2]" 1
647 2 23 ARG HA 2 24 LEU H 3.140 . 3.140 3.233 2.860 3.485 0.345 3 0 "[ . 1 . 2]" 1
648 2 23 ARG HB2 2 24 LEU H 5.240 . 5.240 3.955 2.650 4.484 . 0 0 "[ . 1 . 2]" 1
649 2 23 ARG HB3 2 24 LEU H 5.240 . 5.240 4.096 2.616 4.557 . 0 0 "[ . 1 . 2]" 1
650 2 24 LEU HA 2 24 LEU HB3 2.920 . 2.920 2.478 2.422 2.584 . 0 0 "[ . 1 . 2]" 1
651 2 24 LEU HA 2 24 LEU MD2 4.360 . 4.360 2.206 2.098 3.672 . 0 0 "[ . 1 . 2]" 1
652 2 24 LEU HA 2 24 LEU HG 3.330 . 3.330 2.953 2.270 3.133 . 0 0 "[ . 1 . 2]" 1
653 2 24 LEU HA 2 25 SER H 2.650 . 2.650 2.469 2.174 3.146 0.496 6 0 "[ . 1 . 2]" 1
654 2 24 LEU HB3 2 25 SER H 3.330 . 3.330 2.421 1.647 3.191 . 0 0 "[ . 1 . 2]" 1
655 2 24 LEU HB3 2 25 SER QB 5.330 . 5.330 4.546 3.901 5.198 . 0 0 "[ . 1 . 2]" 1
656 2 24 LEU HB3 2 26 ARG H 3.460 . 3.460 3.093 2.445 3.781 0.321 1 0 "[ . 1 . 2]" 1
657 2 25 SER H 2 25 SER QB 3.280 . 3.280 2.624 2.252 3.271 . 0 0 "[ . 1 . 2]" 1
658 2 25 SER H 2 26 ARG QG 5.340 . 5.340 4.242 3.427 5.016 . 0 0 "[ . 1 . 2]" 1
659 2 25 SER QB 2 26 ARG H 4.370 . 4.370 3.562 2.508 4.034 . 0 0 "[ . 1 . 2]" 1
660 2 26 ARG H 2 26 ARG HG2 3.470 . 3.470 3.004 1.949 3.738 0.268 19 0 "[ . 1 . 2]" 1
661 2 26 ARG H 2 26 ARG HG3 3.470 . 3.470 2.930 2.237 3.543 0.073 6 0 "[ . 1 . 2]" 1
662 2 26 ARG HA 2 26 ARG HD2 5.500 . 5.500 4.553 2.347 5.510 0.010 12 0 "[ . 1 . 2]" 1
663 2 26 ARG HA 2 26 ARG HD3 5.500 . 5.500 4.581 2.348 5.513 0.013 4 0 "[ . 1 . 2]" 1
664 2 26 ARG HA 2 28 THR H 5.500 . 5.500 4.929 3.110 5.755 0.255 14 0 "[ . 1 . 2]" 1
665 2 26 ARG QB 2 27 SER H 4.040 . 4.040 2.776 1.760 4.038 . 0 0 "[ . 1 . 2]" 1
666 2 26 ARG QG 2 27 SER H 3.870 . 3.870 3.667 2.278 4.105 0.235 14 0 "[ . 1 . 2]" 1
667 2 27 SER H 2 27 SER QB 3.250 . 3.250 2.743 2.252 3.504 0.254 7 0 "[ . 1 . 2]" 1
668 2 27 SER H 2 28 THR H 4.590 . 4.590 3.576 2.486 4.485 . 0 0 "[ . 1 . 2]" 1
669 2 27 SER H 2 28 THR HA 5.470 . 5.470 5.253 4.896 5.544 0.074 5 0 "[ . 1 . 2]" 1
670 2 27 SER HA 2 28 THR H 3.330 . 3.330 2.518 2.104 3.524 0.194 9 0 "[ . 1 . 2]" 1
671 2 27 SER HA 2 28 THR HB 5.500 . 5.500 4.940 4.436 5.739 0.239 3 0 "[ . 1 . 2]" 1
672 2 27 SER HA 2 29 TYR H 5.220 . 5.220 4.550 3.289 5.476 0.256 4 0 "[ . 1 . 2]" 1
673 2 27 SER HB2 2 28 THR H 4.780 . 4.780 3.980 2.620 4.615 . 0 0 "[ . 1 . 2]" 1
674 2 27 SER HB3 2 28 THR H 4.780 . 4.780 4.093 2.530 4.586 . 0 0 "[ . 1 . 2]" 1
675 2 28 THR H 2 28 THR HG1 4.320 . 4.320 3.541 1.950 4.376 0.056 18 0 "[ . 1 . 2]" 1
676 2 28 THR H 2 29 TYR H 3.900 . 3.900 3.103 1.840 4.016 0.116 14 0 "[ . 1 . 2]" 1
677 2 28 THR HA 2 28 THR HG1 3.990 . 3.990 2.875 2.185 3.739 . 0 0 "[ . 1 . 2]" 1
678 2 28 THR HB 2 29 TYR H 4.270 . 4.270 3.753 1.812 4.451 0.181 18 0 "[ . 1 . 2]" 1
679 2 28 THR HG1 2 29 TYR H 4.930 . 4.930 3.841 1.490 4.885 . 0 0 "[ . 1 . 2]" 1
680 2 29 TYR H 2 29 TYR HD1 5.480 . 5.480 4.808 3.647 5.411 . 0 0 "[ . 1 . 2]" 1
681 2 29 TYR H 2 29 TYR HD2 5.500 . 5.500 4.352 1.980 5.583 0.083 4 0 "[ . 1 . 2]" 1
682 2 29 TYR HA 2 29 TYR HD1 4.460 . 4.460 3.027 2.342 4.347 . 0 0 "[ . 1 . 2]" 1
683 2 29 TYR HA 2 29 TYR HD2 4.950 . 4.950 4.162 2.217 4.563 . 0 0 "[ . 1 . 2]" 1
684 2 29 TYR HA 2 30 ALA H 3.520 . 3.520 2.799 2.148 3.557 0.037 1 0 "[ . 1 . 2]" 1
685 2 29 TYR HB2 2 30 ALA H 4.560 . 4.560 3.966 1.897 4.554 . 0 0 "[ . 1 . 2]" 1
686 2 29 TYR HB3 2 30 ALA H 4.560 . 4.560 3.669 1.771 4.577 0.017 20 0 "[ . 1 . 2]" 1
687 2 29 TYR HD1 2 30 ALA H 5.500 . 5.500 3.954 2.859 5.185 . 0 0 "[ . 1 . 2]" 1
688 2 29 TYR HD1 2 30 ALA HA 5.500 . 5.500 5.225 3.497 5.852 0.352 16 0 "[ . 1 . 2]" 1
689 2 29 TYR HD2 2 30 ALA H 5.500 . 5.500 3.997 2.109 5.296 . 0 0 "[ . 1 . 2]" 1
690 2 30 ALA H 2 31 SER H 5.220 . 5.220 3.688 2.664 4.624 . 0 0 "[ . 1 . 2]" 1
691 2 30 ALA MB 2 31 SER H 5.500 . 5.500 2.827 1.692 3.712 . 0 0 "[ . 1 . 2]" 1
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