NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
609972 |
5kvp   |
30139 | cing | 2-parsed | STAR | distance | NOE | ambi | 13 |
data_5kvp_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5kvp
_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_5kvp 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5kvp
_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 5kvp "Master copy" parsed_5kvp
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5kvp
_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 5kvp.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5kvp 1
1 5kvp.mr . . XPLOR/CNS 2 distance NOE simple 2488 parsed_5kvp 1
1 5kvp.mr . . XPLOR/CNS 3 distance NOE ambi 13 parsed_5kvp 1
1 5kvp.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_5kvp 1
1 5kvp.mr . . unknown 5 "chemical shift" "Not applicable" "Not applicable" 0 parsed_5kvp 1
1 5kvp.mr . . XPLOR/CNS 6 "chemical shift" "Not applicable" "Not applicable" 0 parsed_5kvp 1
1 5kvp.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_5kvp 1
1 5kvp.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5kvp 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5kvp
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_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_5kvp 1
2 1 . . . parsed_5kvp 1
3 1 . . . parsed_5kvp 1
4 1 . . . parsed_5kvp 1
5 1 . . . parsed_5kvp 1
6 1 . . . parsed_5kvp 1
7 1 . . . parsed_5kvp 1
8 1 . . . parsed_5kvp 1
9 1 . . . parsed_5kvp 1
10 1 . . . parsed_5kvp 1
11 1 . . . parsed_5kvp 1
12 1 . . . parsed_5kvp 1
13 1 . . . parsed_5kvp 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 . . . . . . . . . 18 . HB2 parsed_5kvp 1
1 1 2 . . . . . . . . . 39 . CD2 parsed_5kvp 1
1 1 2 . . . . . . . . . 39 . CE1 parsed_5kvp 1
2 1 1 . . . . . . . . . 19 . HG parsed_5kvp 1
2 1 2 . . . . . . . . . 39 . CD2 parsed_5kvp 1
2 1 2 . . . . . . . . . 39 . CE1 parsed_5kvp 1
3 1 1 . . . . . . . . . 24 . HG11 parsed_5kvp 1
3 1 2 . . . . . . . . . 28 . CD2 parsed_5kvp 1
3 1 2 . . . . . . . . . 28 . CE1 parsed_5kvp 1
4 1 1 . . . . . . . . . 24 . HG12 parsed_5kvp 1
4 1 2 . . . . . . . . . 28 . CD2 parsed_5kvp 1
4 1 2 . . . . . . . . . 28 . CE1 parsed_5kvp 1
5 1 1 . . . . . . . . . 29 . HB2 parsed_5kvp 1
5 1 2 . . . . . . . . . 31 . CD2 parsed_5kvp 1
5 1 2 . . . . . . . . . 31 . CE1 parsed_5kvp 1
6 1 1 . . . . . . . . . 107 . HD1# parsed_5kvp 1
6 1 2 . . . . . . . . . 87 . CD2 parsed_5kvp 1
6 1 2 . . . . . . . . . 87 . CE1 parsed_5kvp 1
7 1 1 . . . . . . . . . 130 . HB2 parsed_5kvp 1
7 1 2 . . . . . . . . . 132 . CD1 parsed_5kvp 1
7 1 2 . . . . . . . . . 132 . CH2 parsed_5kvp 1
7 1 2 . . . . . . . . . 132 . CZ3 parsed_5kvp 1
8 1 1 . . . . . . . . . 130 . HG2 parsed_5kvp 1
8 1 2 . . . . . . . . . 132 . CD1 parsed_5kvp 1
8 1 2 . . . . . . . . . 132 . CH2 parsed_5kvp 1
8 1 2 . . . . . . . . . 132 . CZ3 parsed_5kvp 1
9 1 1 . . . . . . . . . 64 . HB1 parsed_5kvp 1
9 1 2 . . . . . . . . . 69 . CD1 parsed_5kvp 1
9 1 2 . . . . . . . . . 69 . CH2 parsed_5kvp 1
9 1 2 . . . . . . . . . 69 . CZ3 parsed_5kvp 1
10 1 1 . . . . . . . . . 64 . HB2 parsed_5kvp 1
10 1 2 . . . . . . . . . 69 . CD1 parsed_5kvp 1
10 1 2 . . . . . . . . . 69 . CH2 parsed_5kvp 1
10 1 2 . . . . . . . . . 69 . CZ3 parsed_5kvp 1
11 1 1 . . . . . . . . . 65 . HD2 parsed_5kvp 1
11 1 2 . . . . . . . . . 69 . CD1 parsed_5kvp 1
11 1 2 . . . . . . . . . 69 . CH2 parsed_5kvp 1
11 1 2 . . . . . . . . . 69 . CZ3 parsed_5kvp 1
12 1 1 . . . . . . . . . 68 . HD1# parsed_5kvp 1
12 1 2 . . . . . . . . . 69 . CD1 parsed_5kvp 1
12 1 2 . . . . . . . . . 69 . CH2 parsed_5kvp 1
12 1 2 . . . . . . . . . 69 . CZ3 parsed_5kvp 1
13 1 1 . . . . . . . . . 121 . HG parsed_5kvp 1
13 1 2 . . . . . . . . . 39 . CD2 parsed_5kvp 1
13 1 2 . . . . . . . . . 39 . CE1 parsed_5kvp 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 . . . . . 2.5 2.5 4.0 parsed_5kvp 1
2 1 . . . . . 2.5 2.5 4.0 parsed_5kvp 1
3 1 . . . . . 2.5 2.5 4.0 parsed_5kvp 1
4 1 . . . . . 2.5 2.5 4.0 parsed_5kvp 1
5 1 . . . . . 2.5 2.5 4.0 parsed_5kvp 1
6 1 . . . . . 2.5 2.5 4.0 parsed_5kvp 1
7 1 . . . . . 2.0 2.0 3.5 parsed_5kvp 1
8 1 . . . . . 2.0 2.0 3.5 parsed_5kvp 1
9 1 . . . . . 2.0 2.0 3.5 parsed_5kvp 1
10 1 . . . . . 2.0 2.0 3.5 parsed_5kvp 1
11 1 . . . . . 2.0 2.0 3.5 parsed_5kvp 1
12 1 . . . . . 2.0 2.0 3.5 parsed_5kvp 1
13 1 . . . . . 2.5 2.5 4.0 parsed_5kvp 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
;
center average distance constraints to force protons over
aromatic ring currents. MUST use CENTER averaging for these
P18 over Y39 ring
;
2 2 7 19 parsed_5kvp 1
2 "L19 over Y39 ring" 10 1 10 20 parsed_5kvp 1
3 "I24 over F28 ring" 14 1 14 19 parsed_5kvp 1
4 "N29 over Y31 ring" 19 1 19 19 parsed_5kvp 1
5 "I107 over Y87 ring" 23 1 23 20 parsed_5kvp 1
6 "P130 over W132 ring" 26 1 26 21 parsed_5kvp 1
7 "H64 over W69 ring" 31 1 31 19 parsed_5kvp 1
8 "P65 over W69 ring" 36 1 36 19 parsed_5kvp 1
9 "L68 over W69 ring" 39 1 39 20 parsed_5kvp 1
10 "L121 over Y39 ring" 42 1 42 20 parsed_5kvp 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1
;
# Restraints file 3: c74aAromaticrings.tbl
! center average distance constraints to force protons over
;
1 1 2 1 parsed_5kvp 1
stop_
save_
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