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 | subtype | subsubtype | item_count |
|
|
476138 |
1buf   |
cing | 2-parsed | STAR | distance | hydrogen bond | simple | 14 |
data_1buf_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1buf
_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_1buf 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1buf
_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 1buf "Master copy" parsed_1buf
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1buf
_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 1buf.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1buf 1
1 1buf.mr . . AMBER 2 distance NOE simple 170 parsed_1buf 1
1 1buf.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 60 parsed_1buf 1
1 1buf.mr . . AMBER 4 distance "hydrogen bond" simple 14 parsed_1buf 1
1 1buf.mr . . AMBER 5 angle "Not applicable" "Not applicable" 0 parsed_1buf 1
1 1buf.mr . . AMBER 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1buf 1
1 1buf.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1buf 1
stop_
save_
save_AMBER_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1buf
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_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_1buf 1
2 1 . . . parsed_1buf 1
3 1 . . . parsed_1buf 1
4 1 . . . parsed_1buf 1
5 1 . . . parsed_1buf 1
6 1 . . . parsed_1buf 1
7 1 . . . parsed_1buf 1
8 1 . . . parsed_1buf 1
9 1 . . . parsed_1buf 1
10 1 . . . parsed_1buf 1
11 1 . . . parsed_1buf 1
12 1 . . . parsed_1buf 1
13 1 . . . parsed_1buf 1
14 1 . . . parsed_1buf 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 . . . . . . . . 1buf_ambr001 1 DC5 N4 parsed_1buf 1
1 1 2 . . . . . . . . 1buf_ambr002 6 DG3 O6 parsed_1buf 1
2 1 1 . . . . . . . . 1buf_ambr001 1 DC5 N3 parsed_1buf 1
2 1 2 . . . . . . . . 1buf_ambr002 6 DG3 N1 parsed_1buf 1
3 1 1 . . . . . . . . 1buf_ambr001 1 DC5 O2 parsed_1buf 1
3 1 2 . . . . . . . . 1buf_ambr002 6 DG3 N2 parsed_1buf 1
4 1 1 . . . . . . . . 1buf_ambr001 2 DA N6 parsed_1buf 1
4 1 2 . . . . . . . . 1buf_ambr002 5 DT O4 parsed_1buf 1
5 1 1 . . . . . . . . 1buf_ambr001 2 DA N1 parsed_1buf 1
5 1 2 . . . . . . . . 1buf_ambr002 5 DT N3 parsed_1buf 1
6 1 1 . . . . . . . . 1buf_ambr001 3 DA N6 parsed_1buf 1
6 1 2 . . . . . . . . 1buf_ambr002 4 DT O4 parsed_1buf 1
7 1 1 . . . . . . . . 1buf_ambr001 3 DA N1 parsed_1buf 1
7 1 2 . . . . . . . . 1buf_ambr002 4 DT N3 parsed_1buf 1
8 1 1 . . . . . . . . 1buf_ambr001 4 DT O4 parsed_1buf 1
8 1 2 . . . . . . . . 1buf_ambr002 3 DA N6 parsed_1buf 1
9 1 1 . . . . . . . . 1buf_ambr001 4 DT N3 parsed_1buf 1
9 1 2 . . . . . . . . 1buf_ambr002 3 DA N1 parsed_1buf 1
10 1 1 . . . . . . . . 1buf_ambr001 5 DT O4 parsed_1buf 1
10 1 2 . . . . . . . . 1buf_ambr002 2 DA N6 parsed_1buf 1
11 1 1 . . . . . . . . 1buf_ambr001 5 DT N3 parsed_1buf 1
11 1 2 . . . . . . . . 1buf_ambr002 2 DA N1 parsed_1buf 1
12 1 1 . . . . . . . . 1buf_ambr001 6 DG3 O6 parsed_1buf 1
12 1 2 . . . . . . . . 1buf_ambr002 1 DC5 N4 parsed_1buf 1
13 1 1 . . . . . . . . 1buf_ambr001 6 DG3 N1 parsed_1buf 1
13 1 2 . . . . . . . . 1buf_ambr002 1 DC5 N3 parsed_1buf 1
14 1 1 . . . . . . . . 1buf_ambr001 6 DG3 N2 parsed_1buf 1
14 1 2 . . . . . . . . 1buf_ambr002 1 DC5 O2 parsed_1buf 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 . . . . . 3.01 2.81 3.31 parsed_1buf 1
2 1 . . . . . 3.05 2.85 3.35 parsed_1buf 1
3 1 . . . . . 2.96 2.76 3.26 parsed_1buf 1
4 1 . . . . . 3.05 2.85 3.35 parsed_1buf 1
5 1 . . . . . 2.92 2.72 3.22 parsed_1buf 1
6 1 . . . . . 3.05 2.85 3.35 parsed_1buf 1
7 1 . . . . . 2.92 2.72 3.22 parsed_1buf 1
8 1 . . . . . 3.05 2.85 3.35 parsed_1buf 1
9 1 . . . . . 2.92 2.72 3.22 parsed_1buf 1
10 1 . . . . . 3.05 2.85 3.35 parsed_1buf 1
11 1 . . . . . 2.92 2.72 3.22 parsed_1buf 1
12 1 . . . . . 3.01 2.81 3.31 parsed_1buf 1
13 1 . . . . . 3.05 2.85 3.35 parsed_1buf 1
14 1 . . . . . 2.96 2.76 3.26 parsed_1buf 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
;
r1=0, r4=r3+0.3; ref.: James (1994) Biochemistry 33, 354
H-bond distance C1-G12, rk2, rk3 = 50% of kdist (10) = 5
;
1 1 2 59 parsed_1buf 1
2 "H-bond distance A2-T11" 7 1 7 25 parsed_1buf 1
3 "H-bond distance A3-T10" 10 1 10 25 parsed_1buf 1
4 "H-bond distance T4-A9" 13 1 13 24 parsed_1buf 1
5 "H-bond distance T5-A8" 16 1 16 24 parsed_1buf 1
6 "H-bond distance G6-C7" 19 1 19 24 parsed_1buf 1
stop_
save_
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