NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
39723 |
1tqr   |
cing | 2-parsed | STAR | dipolar coupling | 41 |
data_1tqr_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1tqr
_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_1tqr 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1tqr
_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 1tqr "Master copy" parsed_1tqr
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1tqr
_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 1tqr.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1tqr 1
1 1tqr.mr . . XPLOR/CNS 2 distance NOE simple 451 parsed_1tqr 1
1 1tqr.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 82 parsed_1tqr 1
1 1tqr.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 230 parsed_1tqr 1
1 1tqr.mr . . XPLOR/CNS 5 "dipolar coupling" "Not applicable" "Not applicable" 41 parsed_1tqr 1
1 1tqr.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1tqr 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_5
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_1tqr
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 5
_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 . . . . . . . . . . . . . . . . 6.9 . . . . . 20 . C6 . 20 . H6 parsed_1tqr 1
2 . . . . . . . . . . . . . . . . 7.6 . . . . . 17 . C6 . 17 . H6 parsed_1tqr 1
3 . . . . . . . . . . . . . . . . 9.3 . . . . . 11 . C6 . 11 . H6 parsed_1tqr 1
4 . . . . . . . . . . . . . . . . 7.0 . . . . . 12 . C8 . 12 . H8 parsed_1tqr 1
5 . . . . . . . . . . . . . . . . 6.1 . . . . . 7 . C6 . 7 . H6 parsed_1tqr 1
6 . . . . . . . . . . . . . . . . 9.3 . . . . . 29 . C6 . 29 . H6 parsed_1tqr 1
7 . . . . . . . . . . . . . . . . 4.0 . . . . . 15 . C8 . 15 . H8 parsed_1tqr 1
8 . . . . . . . . . . . . . . . . 11.0 . . . . . 5 . C2 . 5 . H2 parsed_1tqr 1
9 . . . . . . . . . . . . . . . . 17.0 . . . . . 4 . C2 . 4 . H2 parsed_1tqr 1
10 . . . . . . . . . . . . . . . . 13.3 . . . . . 12 . C2 . 12 . H2 parsed_1tqr 1
11 . . . . . . . . . . . . . . . . 14.0 . . . . . 26 . C2 . 26 . H2 parsed_1tqr 1
12 . . . . . . . . . . . . . . . . 13.2 . . . . . 15 . C2 . 15 . H2 parsed_1tqr 1
13 . . . . . . . . . . . . . . . . 14.5 . . . . . 18 . C2 . 18 . H2 parsed_1tqr 1
14 . . . . . . . . . . . . . . . . 17.0 . . . . . 24 . C2 . 24 . H2 parsed_1tqr 1
15 . . . . . . . . . . . . . . . . 9.0 . . . . . 6 . C2 . 6 . H2 parsed_1tqr 1
16 . . . . . . . . . . . . . . . . 18.3 . . . . . 33 . C5 . 33 . H5 parsed_1tqr 1
17 . . . . . . . . . . . . . . . . 15.1 . . . . . 22 . C5 . 22 . H5 parsed_1tqr 1
18 . . . . . . . . . . . . . . . . 5.5 . . . . . 17 . C1' . 17 . H1' parsed_1tqr 1
19 . . . . . . . . . . . . . . . . 9.5 . . . . . 18 . C1' . 18 . H1' parsed_1tqr 1
20 . . . . . . . . . . . . . . . . 7.5 . . . . . 20 . C1' . 20 . H1' parsed_1tqr 1
21 . . . . . . . . . . . . . . . . 9.0 . . . . . 25 . C1' . 25 . H1' parsed_1tqr 1
22 . . . . . . . . . . . . . . . . 14.3 . . . . . 13 . C1' . 13 . H1' parsed_1tqr 1
23 . . . . . . . . . . . . . . . . 11.2 . . . . . 33 . C1' . 33 . H1' parsed_1tqr 1
24 . . . . . . . . . . . . . . . . 8.0 . . . . . 1 . C1' . 1 . H1' parsed_1tqr 1
25 . . . . . . . . . . . . . . . . 10.2 . . . . . 8 . C1' . 8 . H1' parsed_1tqr 1
26 . . . . . . . . . . . . . . . . 8.1 . . . . . 2 . C1' . 2 . H1' parsed_1tqr 1
27 . . . . . . . . . . . . . . . . 13.2 . . . . . 3 . C1' . 3 . H1' parsed_1tqr 1
28 . . . . . . . . . . . . . . . . 13.9 . . . . . 4 . C1' . 4 . H1' parsed_1tqr 1
29 . . . . . . . . . . . . . . . . 3.9 . . . . . 34 . C1' . 34 . H1' parsed_1tqr 1
30 . . . . . . . . . . . . . . . . 7.0 . . . . . 19 . C1' . 19 . H1' parsed_1tqr 1
31 . . . . . . . . . . . . . . . . 17.0 . . . . . 9 . C1' . 9 . H1' parsed_1tqr 1
32 . . . . . . . . . . . . . . . . 10.9 . . . . . 14 . C1' . 14 . H1' parsed_1tqr 1
33 . . . . . . . . . . . . . . . . 16.3 . . . . . 32 . C1' . 32 . H1' parsed_1tqr 1
34 . . . . . . . . . . . . . . . . 14.7 . . . . . 27 . C1' . 27 . H1' parsed_1tqr 1
35 . . . . . . . . . . . . . . . . 16.1 . . . . . 11 . C1' . 11 . H1' parsed_1tqr 1
36 . . . . . . . . . . . . . . . . 9.0 . . . . . 17 . C3' . 17 . H3' parsed_1tqr 1
37 . . . . . . . . . . . . . . . . 12.6 . . . . . 34 . C3' . 34 . H3' parsed_1tqr 1
38 . . . . . . . . . . . . . . . . 14.6 . . . . . 33 . C3' . 33 . H3' parsed_1tqr 1
39 . . . . . . . . . . . . . . . . -0.3 . . . . . 1 . C4' . 1 . H4' parsed_1tqr 1
40 . . . . . . . . . . . . . . . . 2.6 . . . . . 18 . C4' . 18 . H4' parsed_1tqr 1
41 . . . . . . . . . . . . . . . . 8.8 . . . . . 19 . C4' . 19 . H4' parsed_1tqr 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 "1H-13C residual dipolar coupling restraints" 2 1 4 2 parsed_1tqr 1
2
;
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 34 and name C6 )
( resid 34 and name H6 ) 3.4 2.000
;
36 1 41 50 parsed_1tqr 1
3 "-0.8 1912" 84 51 84 62 parsed_1tqr 1
4 "-1 1712 -1 1912" 91 51 91 68 parsed_1tqr 1
5
;
-0.9 1912
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 23 and name C1' )
( resid 23 and name H1' ) 14.0 2.000
;
133 51 140 53 parsed_1tqr 1
6 "-1 1712" 175 53 175 62 parsed_1tqr 1
7
;
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 12 and name C1' )
( resid 12 and name H1' ) 14.6 2.000
;
233 1 238 51 parsed_1tqr 1
8
;
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 30 and name C1' )
( resid 30 and name H1' ) 10.0 2.000
;
268 1 273 51 parsed_1tqr 1
9
;
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 28 and name C1' )
( resid 28 and name H1' ) 13.2 2.000
;
282 1 287 51 parsed_1tqr 1
stop_
save_
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