NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
497480 |
2kzl   |
17316 | cing | 2-parsed | STAR | dipolar coupling | 71 |
data_2kzl_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kzl
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_2kzl 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kzl
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2kzl "Master copy" parsed_2kzl
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kzl
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 2kzl.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kzl 1
1 2kzl.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 94 parsed_2kzl 1
1 2kzl.mr . . XPLOR/CNS 3 distance NOE simple 780 parsed_2kzl 1
1 2kzl.mr . . XPLOR/CNS 4 "dipolar coupling" "Not applicable" "Not applicable" 71 parsed_2kzl 1
1 2kzl.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kzl 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_4
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2kzl
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 4
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . -14.1600 -14.3600 -13.9600 . . . 4 . H1' . 4 . C1' parsed_2kzl 1
2 . . . . . . . . . . . . . . . . 8.47 8.270 8.670 . . . 5 . H1' . 5 . C1' parsed_2kzl 1
3 . . . . . . . . . . . . . . . . 23.77 23.570 23.970 . . . 6 . H1' . 6 . C1' parsed_2kzl 1
4 . . . . . . . . . . . . . . . . 18.56 18.360 18.760 . . . 8 . H1' . 8 . C1' parsed_2kzl 1
5 . . . . . . . . . . . . . . . . -2.93 -3.130 -2.730 . . . 9 . H1' . 9 . C1' parsed_2kzl 1
6 . . . . . . . . . . . . . . . . -1.3 -1.500 -1.100 . . . 17 . H1' . 17 . C1' parsed_2kzl 1
7 . . . . . . . . . . . . . . . . -15.46 -15.660 -15.260 . . . 20 . H1' . 20 . C1' parsed_2kzl 1
8 . . . . . . . . . . . . . . . . 7.33 7.130 7.530 . . . 26 . H1' . 26 . C1' parsed_2kzl 1
9 . . . . . . . . . . . . . . . . 6.18 5.980 6.380 . . . 27 . H1' . 27 . C1' parsed_2kzl 1
10 . . . . . . . . . . . . . . . . 5.78 5.580 5.980 . . . 28 . H1' . 28 . C1' parsed_2kzl 1
11 . . . . . . . . . . . . . . . . 10.34 10.140 10.540 . . . 29 . H1' . 29 . C1' parsed_2kzl 1
12 . . . . . . . . . . . . . . . . -28.32 -28.520 -28.120 . . . 30 . H1' . 30 . C1' parsed_2kzl 1
13 . . . . . . . . . . . . . . . . -5.53 -5.730 -5.330 . . . 35 . H1' . 35 . C1' parsed_2kzl 1
14 . . . . . . . . . . . . . . . . 17.83 17.630 18.030 . . . 36 . H1' . 36 . C1' parsed_2kzl 1
15 . . . . . . . . . . . . . . . . -17.74 -17.940 -17.540 . . . 38 . H1' . 38 . C1' parsed_2kzl 1
16 . . . . . . . . . . . . . . . . -3.25 -3.450 -3.050 . . . 39 . H1' . 39 . C1' parsed_2kzl 1
17 . . . . . . . . . . . . . . . . 4.15 3.950 4.350 . . . 40 . H1' . 40 . C1' parsed_2kzl 1
18 . . . . . . . . . . . . . . . . -34.5 -34.700 -34.300 . . . 42 . H1' . 42 . C1' parsed_2kzl 1
19 . . . . . . . . . . . . . . . . -20.91 -21.110 -20.710 . . . 45 . H1' . 45 . C1' parsed_2kzl 1
20 . . . . . . . . . . . . . . . . 5.37 5.170 5.570 . . . 47 . H1' . 47 . C1' parsed_2kzl 1
21 . . . . . . . . . . . . . . . . 27.1 26.900 27.300 . . . 48 . H1' . 48 . C1' parsed_2kzl 1
22 . . . . . . . . . . . . . . . . 26.86 26.660 27.060 . . . 54 . H1' . 54 . C1' parsed_2kzl 1
23 . . . . . . . . . . . . . . . . 26.45 26.250 26.650 . . . 6 . H5 . 6 . C5 parsed_2kzl 1
24 . . . . . . . . . . . . . . . . 25.64 25.440 25.840 . . . 27 . H5 . 27 . C5 parsed_2kzl 1
25 . . . . . . . . . . . . . . . . 39.31 39.110 39.510 . . . 28 . H5 . 28 . C5 parsed_2kzl 1
26 . . . . . . . . . . . . . . . . 13.59 13.390 13.790 . . . 29 . H5 . 29 . C5 parsed_2kzl 1
27 . . . . . . . . . . . . . . . . -16.92 -17.120 -16.720 . . . 30 . H5 . 30 . C5 parsed_2kzl 1
28 . . . . . . . . . . . . . . . . 29.55 29.350 29.750 . . . 33 . H5 . 33 . C5 parsed_2kzl 1
29 . . . . . . . . . . . . . . . . 17.91 17.710 18.110 . . . 39 . H5 . 39 . C5 parsed_2kzl 1
30 . . . . . . . . . . . . . . . . 13.51 13.310 13.710 . . . 41 . H5 . 41 . C5 parsed_2kzl 1
31 . . . . . . . . . . . . . . . . -0.08 -0.280 0.120 . . . 45 . H5 . 45 . C5 parsed_2kzl 1
32 . . . . . . . . . . . . . . . . 17.42 17.220 17.620 . . . 51 . H5 . 51 . C5 parsed_2kzl 1
33 . . . . . . . . . . . . . . . . 3.01 2.810 3.210 . . . 52 . H5 . 52 . C5 parsed_2kzl 1
34 . . . . . . . . . . . . . . . . 6.11 5.910 6.310 . . . 53 . H5 . 53 . C5 parsed_2kzl 1
35 . . . . . . . . . . . . . . . . 17.01 16.810 17.210 . . . 54 . H5 . 54 . C5 parsed_2kzl 1
36 . . . . . . . . . . . . . . . . 18.23 18.030 18.430 . . . 55 . H5 . 55 . C5 parsed_2kzl 1
37 . . . . . . . . . . . . . . . . -2.4 -2.600 -2.200 . . . 2 . H8 . 2 . C8 parsed_2kzl 1
38 . . . . . . . . . . . . . . . . 10.87 10.670 11.070 . . . 3 . H8 . 3 . C8 parsed_2kzl 1
39 . . . . . . . . . . . . . . . . -5.90 -6.100 -5.700 . . . 6 . H6 . 6 . C6 parsed_2kzl 1
40 . . . . . . . . . . . . . . . . 14.45 14.250 14.650 . . . 8 . H8 . 8 . C8 parsed_2kzl 1
41 . . . . . . . . . . . . . . . . 19.49 19.290 19.690 . . . 9 . H8 . 9 . C8 parsed_2kzl 1
42 . . . . . . . . . . . . . . . . 27.72 27.520 27.920 . . . 11 . H8 . 11 . C8 parsed_2kzl 1
43 . . . . . . . . . . . . . . . . 37.89 37.690 38.090 . . . 16 . H8 . 16 . C8 parsed_2kzl 1
44 . . . . . . . . . . . . . . . . 31.61 31.410 31.810 . . . 18 . H6 . 18 . C6 parsed_2kzl 1
45 . . . . . . . . . . . . . . . . 33.90 33.700 34.100 . . . 23 . H8 . 23 . C8 parsed_2kzl 1
46 . . . . . . . . . . . . . . . . 38.62 38.420 38.820 . . . 24 . H8 . 24 . C8 parsed_2kzl 1
47 . . . . . . . . . . . . . . . . 27.30 27.100 27.500 . . . 27 . H6 . 27 . C6 parsed_2kzl 1
48 . . . . . . . . . . . . . . . . 19.16 18.960 19.360 . . . 29 . H6 . 29 . C6 parsed_2kzl 1
49 . . . . . . . . . . . . . . . . -0.37 -0.570 -0.170 . . . 30 . H6 . 30 . C6 parsed_2kzl 1
50 . . . . . . . . . . . . . . . . 30.07 29.870 30.270 . . . 32 . H8 . 32 . C8 parsed_2kzl 1
51 . . . . . . . . . . . . . . . . 22.25 22.050 22.450 . . . 35 . H6 . 35 . C6 parsed_2kzl 1
52 . . . . . . . . . . . . . . . . 32.35 32.150 32.550 . . . 36 . H8 . 36 . C8 parsed_2kzl 1
53 . . . . . . . . . . . . . . . . 21.45 21.250 21.650 . . . 37 . H8 . 37 . C8 parsed_2kzl 1
54 . . . . . . . . . . . . . . . . 31.95 31.750 32.150 . . . 38 . H8 . 38 . C8 parsed_2kzl 1
55 . . . . . . . . . . . . . . . . 22.66 22.460 22.860 . . . 39 . H6 . 39 . C6 parsed_2kzl 1
56 . . . . . . . . . . . . . . . . 26.90 26.700 27.100 . . . 40 . H8 . 40 . C8 parsed_2kzl 1
57 . . . . . . . . . . . . . . . . 14.85 14.650 15.050 . . . 41 . H6 . 41 . C6 parsed_2kzl 1
58 . . . . . . . . . . . . . . . . 12.82 12.620 13.020 . . . 42 . H8 . 42 . C8 parsed_2kzl 1
59 . . . . . . . . . . . . . . . . 30.81 30.610 31.010 . . . 49 . H8 . 49 . C8 parsed_2kzl 1
60 . . . . . . . . . . . . . . . . 8.51 8.310 8.710 . . . 50 . H8 . 50 . C8 parsed_2kzl 1
61 . . . . . . . . . . . . . . . . 4.68 4.480 4.880 . . . 51 . H6 . 51 . C6 parsed_2kzl 1
62 . . . . . . . . . . . . . . . . 17.38 17.180 17.580 . . . 4 . H2 . 4 . C2 parsed_2kzl 1
63 . . . . . . . . . . . . . . . . -2.16 -2.360 -1.960 . . . 7 . H2 . 7 . C2 parsed_2kzl 1
64 . . . . . . . . . . . . . . . . 17.58 17.380 17.780 . . . 8 . H2 . 8 . C2 parsed_2kzl 1
65 . . . . . . . . . . . . . . . . 17.78 17.580 17.980 . . . 9 . H2 . 9 . C2 parsed_2kzl 1
66 . . . . . . . . . . . . . . . . 34.95 34.750 35.150 . . . 20 . H2 . 20 . C2 parsed_2kzl 1
67 . . . . . . . . . . . . . . . . 17.05 16.850 17.250 . . . 23 . H2 . 23 . C2 parsed_2kzl 1
68 . . . . . . . . . . . . . . . . 27.55 27.350 27.750 . . . 37 . H2 . 37 . C2 parsed_2kzl 1
69 . . . . . . . . . . . . . . . . 25.19 24.990 25.390 . . . 38 . H2 . 38 . C2 parsed_2kzl 1
70 . . . . . . . . . . . . . . . . 33.41 33.210 33.610 . . . 40 . H2 . 40 . C2 parsed_2kzl 1
71 . . . . . . . . . . . . . . . . 9.97 9.770 10.170 . . . 50 . H2 . 50 . C2 parsed_2kzl 1
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1
;
residual dipolar restraints of 55mer
from phg - medium resolution RDC matrix vs. Medium resolution
gauac68rdc12.mat + gauacrbrdc12.mat for value w/ phage
vs.
gauacrdc1pr.mat + gauacrdc268.mat plane 1-2 for value without phage
Dsplitting = Hz
;
1 1 6 18 parsed_2kzl 1
2
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H1' )
( resid 19 and name C1' ) 12.70 0.200 0.200
;
54 1 59 59 parsed_2kzl 1
3
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H8 )
( resid 10 and name C8 ) 12.37 0.200 0.200
;
315 1 320 58 parsed_2kzl 1
4
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 14 and name H8 )
( resid 14 and name C8 ) 37.07 0.200 0.200
;
329 1 334 59 parsed_2kzl 1
5
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H8 )
( resid 19 and name C8 ) 28.85 0.200 0.200
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 20 and name H8 )
( resid 20 and name C8 ) 42.93 0.200 0.200
;
350 1 362 60 parsed_2kzl 1
6
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 46 and name H8 )
( resid 46 and name C8 ) 30.89 0.200 0.200
;
462 1 467 58 parsed_2kzl 1
7
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H2 )
( resid 17 and name C2 ) 50.17 0.200 0.200
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H2 )
( resid 19 and name C2 ) 45.86 0.200 0.200
;
518 1 530 58 parsed_2kzl 1
8
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 46 and name H2 )
( resid 46 and name C2 ) 40.81 0.200 0.200
;
567 1 572 58 parsed_2kzl 1
stop_
save_
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