NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
517489 |
2lbq   |
17572 | cing | 2-parsed | STAR | distance | hydrogen bond | simple | 28 |
data_2lbq_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lbq
_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_2lbq 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lbq
_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 2lbq "Master copy" parsed_2lbq
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lbq
_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 2lbq.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lbq 1
1 2lbq.mr . . XPLOR/CNS 2 distance NOE simple 278 parsed_2lbq 1
1 2lbq.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 3 parsed_2lbq 1
1 2lbq.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 122 parsed_2lbq 1
1 2lbq.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 28 parsed_2lbq 1
1 2lbq.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lbq 1
stop_
save_
save_CNS/XPLOR_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2lbq
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 5
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_2lbq 1
2 1 . . . parsed_2lbq 1
3 1 . . . parsed_2lbq 1
4 1 . . . parsed_2lbq 1
5 1 . . . parsed_2lbq 1
6 1 . . . parsed_2lbq 1
7 1 . . . parsed_2lbq 1
8 1 . . . parsed_2lbq 1
9 1 . . . parsed_2lbq 1
10 1 . . . parsed_2lbq 1
11 1 . . . parsed_2lbq 1
12 1 . . . parsed_2lbq 1
13 1 . . . parsed_2lbq 1
14 1 . . . parsed_2lbq 1
15 1 . . . parsed_2lbq 1
16 1 . . . parsed_2lbq 1
17 1 . . . parsed_2lbq 1
18 1 . . . parsed_2lbq 1
19 1 . . . parsed_2lbq 1
20 1 . . . parsed_2lbq 1
21 1 . . . parsed_2lbq 1
22 1 . . . parsed_2lbq 1
23 1 . . . parsed_2lbq 1
24 1 . . . parsed_2lbq 1
25 1 . . . parsed_2lbq 1
26 1 . . . parsed_2lbq 1
27 1 . . . parsed_2lbq 1
28 1 . . . parsed_2lbq 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 . . . . . . . . . 1 . O6 parsed_2lbq 1
1 1 2 . . . . . . . . . 17 . H41 parsed_2lbq 1
2 1 1 . . . . . . . . . 1 . O6 parsed_2lbq 1
2 1 2 . . . . . . . . . 17 . N4 parsed_2lbq 1
3 1 1 . . . . . . . . . 1 . H1 parsed_2lbq 1
3 1 2 . . . . . . . . . 17 . N3 parsed_2lbq 1
4 1 1 . . . . . . . . . 1 . N1 parsed_2lbq 1
4 1 2 . . . . . . . . . 17 . N3 parsed_2lbq 1
5 1 1 . . . . . . . . . 1 . H21 parsed_2lbq 1
5 1 2 . . . . . . . . . 17 . O2 parsed_2lbq 1
6 1 1 . . . . . . . . . 1 . N2 parsed_2lbq 1
6 1 2 . . . . . . . . . 17 . O2 parsed_2lbq 1
7 1 1 . . . . . . . . . 2 . O6 parsed_2lbq 1
7 1 2 . . . . . . . . . 16 . H41 parsed_2lbq 1
8 1 1 . . . . . . . . . 2 . O6 parsed_2lbq 1
8 1 2 . . . . . . . . . 16 . N4 parsed_2lbq 1
9 1 1 . . . . . . . . . 2 . H1 parsed_2lbq 1
9 1 2 . . . . . . . . . 16 . N3 parsed_2lbq 1
10 1 1 . . . . . . . . . 2 . N1 parsed_2lbq 1
10 1 2 . . . . . . . . . 16 . N3 parsed_2lbq 1
11 1 1 . . . . . . . . . 2 . H21 parsed_2lbq 1
11 1 2 . . . . . . . . . 16 . O2 parsed_2lbq 1
12 1 1 . . . . . . . . . 2 . N2 parsed_2lbq 1
12 1 2 . . . . . . . . . 16 . O2 parsed_2lbq 1
13 1 1 . . . . . . . . . 3 . O6 parsed_2lbq 1
13 1 2 . . . . . . . . . 15 . H41 parsed_2lbq 1
14 1 1 . . . . . . . . . 3 . O6 parsed_2lbq 1
14 1 2 . . . . . . . . . 15 . N4 parsed_2lbq 1
15 1 1 . . . . . . . . . 3 . H1 parsed_2lbq 1
15 1 2 . . . . . . . . . 15 . N3 parsed_2lbq 1
16 1 1 . . . . . . . . . 3 . N1 parsed_2lbq 1
16 1 2 . . . . . . . . . 15 . N3 parsed_2lbq 1
17 1 1 . . . . . . . . . 3 . H21 parsed_2lbq 1
17 1 2 . . . . . . . . . 15 . O2 parsed_2lbq 1
18 1 1 . . . . . . . . . 3 . N2 parsed_2lbq 1
18 1 2 . . . . . . . . . 15 . O2 parsed_2lbq 1
19 1 1 . . . . . . . . . 4 . O6 parsed_2lbq 1
19 1 2 . . . . . . . . . 14 . H41 parsed_2lbq 1
20 1 1 . . . . . . . . . 4 . O6 parsed_2lbq 1
20 1 2 . . . . . . . . . 14 . N4 parsed_2lbq 1
21 1 1 . . . . . . . . . 4 . H1 parsed_2lbq 1
21 1 2 . . . . . . . . . 14 . N3 parsed_2lbq 1
22 1 1 . . . . . . . . . 4 . N1 parsed_2lbq 1
22 1 2 . . . . . . . . . 14 . N3 parsed_2lbq 1
23 1 1 . . . . . . . . . 4 . H21 parsed_2lbq 1
23 1 2 . . . . . . . . . 14 . O2 parsed_2lbq 1
24 1 1 . . . . . . . . . 4 . N2 parsed_2lbq 1
24 1 2 . . . . . . . . . 14 . O2 parsed_2lbq 1
25 1 1 . . . . . . . . . 5 . H61 parsed_2lbq 1
25 1 2 . . . . . . . . . 13 . O4 parsed_2lbq 1
26 1 1 . . . . . . . . . 5 . N6 parsed_2lbq 1
26 1 2 . . . . . . . . . 13 . O4 parsed_2lbq 1
27 1 1 . . . . . . . . . 5 . N1 parsed_2lbq 1
27 1 2 . . . . . . . . . 13 . H3 parsed_2lbq 1
28 1 1 . . . . . . . . . 5 . N1 parsed_2lbq 1
28 1 2 . . . . . . . . . 13 . N3 parsed_2lbq 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
2 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
3 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
4 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
5 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
6 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
7 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
8 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
9 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
10 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
11 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
12 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
13 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
14 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
15 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
16 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
17 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
18 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
19 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
20 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
21 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
22 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
23 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
24 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
25 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
26 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
27 1 . . . . . 2.00 1.80 2.40 parsed_2lbq 1
28 1 . . . . . 2.90 2.60 3.50 parsed_2lbq 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1
;
*****************************************************************************
hydrogen bond base pair constraints
*****************************************************************************
G1-C17
;
1 1 9 2 parsed_2lbq 1
2 G2-C16 16 1 18 2 parsed_2lbq 1
3 G3-C15 25 1 27 2 parsed_2lbq 1
4 G4-C14 34 1 36 2 parsed_2lbq 1
5 A5-U13 43 1 45 2 parsed_2lbq 1
6
;
C6-A12
assign ( resid 6 and name O2 ) ( resid 12 and name N1 ) 2.80 0.2 0.2
assign ( resid 6 and name N3 ) ( resid 12 and name H61 ) 2.00 0.2 0.2
assign ( resid 6 and name N3 ) ( resid 12 and name N6 ) 3.10 0.2 0.2
assign ( resid 6 and name O2 ) ( resid 12 and name N6 ) 2.90 0.2 0.2
assign ( resid 6 and name O2 ) ( resid 12 and name C2 ) 4.00 0.2 0.2
assign ( resid 6 and name N4 ) ( resid 12 and name N6 ) 4.60 0.2 0.2
assign ( resid 6 and name C6 ) ( resid 12 and name C8 ) 9.90 0.2 0.2
assign ( resid 6 and name O2 ) ( resid 12 and name N3 ) 5.20 0.2 0.2
assign ( resid 6 and name C5 ) ( resid 12 and name N3 ) 9.00 0.2 0.2
assign ( resid 6 and name N4 ) ( resid 12 and name N3 ) 8.70 0.2 0.2
assign ( resid 6 and name N3 ) ( resid 12 and name C2 ) 5.70 0.2 0.2
assign ( resid 6 and name N4 ) ( resid 12 and name C2 ) 7.80 0.2 0.2
assign ( resid 6 and name O2 ) ( resid 12 and name C8 ) 6.80 0.2 0.2
assign ( resid 6 and name C6 ) ( resid 12 and name N6 ) 5.60 0.2 0.2
U7-A11
assign ( resid 11 and name H61 ) ( resid 7 and name O4 ) 2.00 0.2 1.0
assign ( resid 11 and name N6 ) ( resid 7 and name O4 ) 2.90 0.3 1.0
assign ( resid 11 and name N1 ) ( resid 7 and name H3 ) 2.00 0.2 1.0
assign ( resid 11 and name N1 ) ( resid 7 and name N3 ) 2.90 0.3 1.0
-----------------------------------------------------------------------
;
50 1 75 73 parsed_2lbq 1
stop_
save_
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