NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | item_count |
|
|
36331 |
1nd9   |
5624 | cing | recoord | 2-parsed | STAR | dihedral angle | 65 |
data_1nd9_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1nd9
_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_1nd9 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1nd9
_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 1nd9 "Master copy" parsed_1nd9
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1nd9
_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 1nd9.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1nd9 1
1 1nd9.mr . . XPLOR/CNS 2 distance NOE simple 917 parsed_1nd9 1
1 1nd9.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 60 parsed_1nd9 1
1 1nd9.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 65 parsed_1nd9 1
1 1nd9.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1nd9 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1nd9
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 2 . o . 3 . n . 3 . ca . 3 . o parsed_1nd9 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 3 . n . 3 . ca . 3 . c . 4 . n parsed_1nd9 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 3 . o . 4 . n . 4 . ca . 4 . o parsed_1nd9 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 4 . n . 4 . ca . 4 . c . 5 . n parsed_1nd9 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 4 . o . 5 . n . 5 . ca . 5 . o parsed_1nd9 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 5 . n . 5 . ca . 5 . c . 6 . n parsed_1nd9 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 8 . c . 9 . n . 9 . ca . 9 . c parsed_1nd9 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 9 . n . 9 . ca . 9 . c . 10 . n parsed_1nd9 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_1nd9 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 10 . n . 10 . ca . 10 . c . 11 . n parsed_1nd9 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_1nd9 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 11 . n . 11 . ca . 11 . c . 12 . n parsed_1nd9 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 11 . c . 12 . n . 12 . ca . 12 . c parsed_1nd9 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 12 . n . 12 . ca . 12 . c . 13 . n parsed_1nd9 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_1nd9 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 13 . n . 13 . ca . 13 . c . 14 . n parsed_1nd9 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1nd9 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 17 . n . 17 . ca . 17 . c . 18 . n parsed_1nd9 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1nd9 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 18 . n . 18 . ca . 18 . c . 19 . n parsed_1nd9 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_1nd9 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 19 . n . 19 . ca . 19 . c . 20 . n parsed_1nd9 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_1nd9 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 20 . n . 20 . ca . 20 . c . 21 . n parsed_1nd9 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1nd9 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 21 . n . 21 . ca . 21 . c . 22 . n parsed_1nd9 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1nd9 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 22 . n . 22 . ca . 22 . c . 23 . n parsed_1nd9 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1nd9 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 23 . n . 23 . ca . 23 . c . 24 . n parsed_1nd9 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1nd9 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 24 . n . 24 . ca . 24 . c . 25 . n parsed_1nd9 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1nd9 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 25 . n . 25 . ca . 25 . c . 26 . n parsed_1nd9 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1nd9 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 26 . n . 26 . ca . 26 . c . 27 . n parsed_1nd9 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 28 . o . 29 . n . 29 . ca . 29 . o parsed_1nd9 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 29 . n . 29 . ca . 29 . c . 30 . n parsed_1nd9 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 29 . o . 30 . n . 30 . ca . 30 . o parsed_1nd9 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 30 . n . 30 . ca . 30 . c . 31 . n parsed_1nd9 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 30 . o . 31 . n . 31 . ca . 31 . o parsed_1nd9 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 31 . n . 31 . ca . 31 . c . 32 . n parsed_1nd9 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 31 . o . 32 . n . 32 . ca . 32 . o parsed_1nd9 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 32 . n . 32 . ca . 32 . c . 33 . n parsed_1nd9 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 36 . o . 37 . n . 37 . ca . 37 . o parsed_1nd9 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 37 . n . 37 . ca . 37 . c . 38 . n parsed_1nd9 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 37 . o . 38 . n . 38 . ca . 38 . o parsed_1nd9 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 38 . n . 38 . ca . 38 . c . 39 . n parsed_1nd9 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 38 . o . 39 . n . 39 . ca . 39 . o parsed_1nd9 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.0 175.0 . . 39 . n . 39 . ca . 39 . c . 40 . n parsed_1nd9 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 43 . c . 44 . n . 44 . ca . 44 . c parsed_1nd9 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 44 . n . 44 . ca . 44 . c . 45 . n parsed_1nd9 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_1nd9 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 45 . n . 45 . ca . 45 . c . 46 . n parsed_1nd9 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 45 . c . 46 . n . 46 . ca . 46 . c parsed_1nd9 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 46 . n . 46 . ca . 46 . c . 47 . n parsed_1nd9 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 46 . c . 47 . n . 47 . ca . 47 . c parsed_1nd9 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 47 . n . 47 . ca . 47 . c . 48 . n parsed_1nd9 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 47 . c . 48 . n . 48 . ca . 48 . c parsed_1nd9 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 48 . n . 48 . ca . 48 . c . 49 . n parsed_1nd9 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 48 . c . 49 . n . 49 . ca . 49 . c parsed_1nd9 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 49 . n . 49 . ca . 49 . c . 50 . n parsed_1nd9 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 48 . c . 49 . n . 49 . ca . 49 . c parsed_1nd9 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 49 . n . 49 . ca . 49 . c . 50 . n parsed_1nd9 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -50.0 . . 49 . c . 50 . n . 50 . ca . 50 . c parsed_1nd9 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
Dihedral angle constraits are used as follows:
Torsion angle restraints are used to restrict dihedral angles
to values within the range typical of beta sheets and alpha helices,
when these regions of regular secondary structure are clearly identified
by characteristic NOE cross peaks and chemical shift values.
;
2 1 2 1 parsed_1nd9 1
2 "*** beta strand 3 to 5 ***" 10 1 10 1 parsed_1nd9 1
3 "*** alpha helix 8 to 13 ***" 38 1 38 1 parsed_1nd9 1
4 "*** alpha helix 16 to 26 ***" 76 1 76 1 parsed_1nd9 1
5 "*** beta strand 29 to 32 ***" 151 1 151 1 parsed_1nd9 1
6 "*** beta strand 36 to 39 ***" 188 1 188 1 parsed_1nd9 1
7 "*** alpha helix 43 to 50 ***" 217 1 217 1 parsed_1nd9 1
stop_
save_
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