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 |
|
|
30487 |
1cnn   |
4500 | cing | 2-parsed | STAR | distance | NOE | ambi | 12 |
data_1cnn_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1cnn
_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_1cnn 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1cnn
_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 1cnn "Master copy" parsed_1cnn
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1cnn
_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 1cnn.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1cnn 1
1 1cnn.mr . . XPLOR/CNS 2 distance NOE simple 466 parsed_1cnn 1
1 1cnn.mr . . XPLOR/CNS 3 distance NOE ambi 12 parsed_1cnn 1
1 1cnn.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_1cnn 1
1 1cnn.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1cnn 1
1 1cnn.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1cnn 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1cnn
_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_1cnn 1
2 1 . . . parsed_1cnn 1
3 1 . . . parsed_1cnn 1
4 1 . . . parsed_1cnn 1
5 1 . . . parsed_1cnn 1
6 1 . . . parsed_1cnn 1
7 1 . . . parsed_1cnn 1
8 1 . . . parsed_1cnn 1
9 1 . . . parsed_1cnn 1
10 1 . . . parsed_1cnn 1
11 1 . . . parsed_1cnn 1
12 1 . . . parsed_1cnn 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 . . . . . . . . . 26 . HN parsed_1cnn 1
1 1 2 . . . . . . . . . 25 . HN parsed_1cnn 1
2 1 1 . . . . . . . . . 1 . HA parsed_1cnn 1
2 1 2 . . . . . . . . . 3 . HN parsed_1cnn 1
3 1 1 . . . . . . . . . 22 . HN parsed_1cnn 1
3 1 2 . . . . . . . . . 25 . HN parsed_1cnn 1
4 1 1 . . . . . . . . . 20 . HN parsed_1cnn 1
4 1 2 . . . . . . . . . 13 . HE* parsed_1cnn 1
5 1 1 . . . . . . . . . 8 . HN parsed_1cnn 1
5 1 2 . . . . . . . . . 25 . HN parsed_1cnn 1
6 1 1 . . . . . . . . . 4 . HN parsed_1cnn 1
6 1 2 . . . . . . . . . 16 . HB* parsed_1cnn 1
7 1 1 . . . . . . . . . 13 . HA parsed_1cnn 1
7 1 2 . . . . . . . . . 14 . HB1 parsed_1cnn 1
8 1 1 . . . . . . . . . 13 . HA parsed_1cnn 1
8 1 2 . . . . . . . . . 14 . HB2 parsed_1cnn 1
9 1 1 . . . . . . . . . 1 . HA parsed_1cnn 1
9 1 2 . . . . . . . . . 2 . HB* parsed_1cnn 1
10 1 1 . . . . . . . . . 1 . HA parsed_1cnn 1
10 1 2 . . . . . . . . . 2 . HD* parsed_1cnn 1
11 1 1 . . . . . . . . . 9 . HA parsed_1cnn 1
11 1 2 . . . . . . . . . 10 . HA parsed_1cnn 1
12 1 1 . . . . . . . . . 9 . HA parsed_1cnn 1
12 1 2 . . . . . . . . . 10 . HE* parsed_1cnn 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 . . . . . 0 0.0 5.0 parsed_1cnn 1
2 1 . . . . . 0 0.0 6.0 parsed_1cnn 1
3 1 . . . . . 0 0.0 5.0 parsed_1cnn 1
4 1 . . . . . 0 0.0 7.0 parsed_1cnn 1
5 1 . . . . . 0 0.0 5.0 parsed_1cnn 1
6 1 . . . . . 0 0.0 7.0 parsed_1cnn 1
7 1 . . . . . 0 0.0 6.0 parsed_1cnn 1
8 1 . . . . . 0 0.0 6.0 parsed_1cnn 1
9 1 . . . . . 0 0.0 7.0 parsed_1cnn 1
10 1 . . . . . 0 0.0 7.0 parsed_1cnn 1
11 1 . . . . . 0 0.0 6.0 parsed_1cnn 1
12 1 . . . . . 0 0.0 7.0 parsed_1cnn 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 "ambiguous, det. from structures" 1 1 1 33 parsed_1cnn 1
2 "b w" 2 69 2 74 parsed_1cnn 1
3 "A vW" 3 68 3 73 parsed_1cnn 1
4 "B w" 4 69 4 74 parsed_1cnn 1
5 "b w" 5 69 5 74 parsed_1cnn 1
6 "b w" 6 69 6 74 parsed_1cnn 1
7 "a vw" 7 69 7 74 parsed_1cnn 1
8 "c vw" 8 69 8 74 parsed_1cnn 1
9 "c vw" 9 69 9 74 parsed_1cnn 1
10 "c vw" 10 68 10 73 parsed_1cnn 1
11 "c vw" 11 68 11 73 parsed_1cnn 1
12 "c vw" 12 67 12 72 parsed_1cnn 1
13
;
c vw
still ambig.
assign (resid 5/21 and name HA* ) (resid 19/24 and name HB*/HA* ) 0 0 7.0 !c w
assign (resid 5/21/24 and name HA* ) (resid 10/4/8 and name HE*/HBL ) 0 0 6.0 !c w
assign (resid 20/22 and name HN ) (resid 9 and name HA ) 0 0 6.0 !A vw poss. neither
assign (resid 19/24/4 and name HB*/HA ) (resid 21 and name HN ) 0 0 6.0 !a vw ambiguous
assign (resid 14/13 and name HN ) (resid 7 and name HB* ) 0 0 7.0 !a vw neither
assign (resid 19/18 and name HB*/HA ) (resid 6 and name HN ) 0 0 6.0 !a vw neither
;
13 67 21 90 parsed_1cnn 1
stop_
save_
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