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 |
|
|
622495 |
5vkg   |
30285 | cing | 2-parsed | STAR | distance | NOE | ambi | 21 |
data_5vkg_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5vkg
_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_5vkg 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5vkg
_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 5vkg "Master copy" parsed_5vkg
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5vkg
_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 5vkg.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5vkg 1
1 5vkg.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 276 parsed_5vkg 1
1 5vkg.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 90 parsed_5vkg 1
1 5vkg.mr . . XPLOR/CNS 4 distance NOE ambi 21 parsed_5vkg 1
1 5vkg.mr . . XPLOR/CNS 5 distance NOE simple 0 parsed_5vkg 1
1 5vkg.mr . . XPLOR/CNS 6 distance NOE ambi 0 parsed_5vkg 1
1 5vkg.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5vkg 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5vkg
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_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_5vkg 1
2 1 . . . parsed_5vkg 1
3 1 . . . parsed_5vkg 1
4 1 . . . parsed_5vkg 1
5 1 . . . parsed_5vkg 1
6 1 . . . parsed_5vkg 1
7 1 . . . parsed_5vkg 1
8 1 . . . parsed_5vkg 1
9 1 . . . parsed_5vkg 1
10 1 . . . parsed_5vkg 1
11 1 . . . parsed_5vkg 1
12 1 . . . parsed_5vkg 1
13 1 . . . parsed_5vkg 1
14 1 . . . parsed_5vkg 1
15 1 . . . parsed_5vkg 1
16 1 . . . parsed_5vkg 1
17 1 . . . parsed_5vkg 1
18 1 . . . parsed_5vkg 1
19 1 . . . parsed_5vkg 1
20 1 . . . parsed_5vkg 1
21 1 . . . parsed_5vkg 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 . . . . . . . . . 38 . HG1# parsed_5vkg 1
1 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
1 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
2 1 1 . . . . . . . . . 38 . HG2# parsed_5vkg 1
2 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
2 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
3 1 1 . . . . . . . . . 38 . HG2# parsed_5vkg 1
3 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
4 1 1 . . . . . . . . . 56 . HA parsed_5vkg 1
4 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
4 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
5 1 1 . . . . . . . . . 56 . HB parsed_5vkg 1
5 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
5 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
6 1 1 . . . . . . . . . 56 . HG2# parsed_5vkg 1
6 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
6 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
7 1 1 . . . . . . . . . 73 . HA parsed_5vkg 1
7 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
7 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
8 1 1 . . . . . . . . . 73 . HB1 parsed_5vkg 1
8 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
8 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
9 1 1 . . . . . . . . . 73 . HB2 parsed_5vkg 1
9 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
9 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
10 1 1 . . . . . . . . . 90 . HB1 parsed_5vkg 1
10 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
10 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
11 1 1 . . . . . . . . . 90 . HB2 parsed_5vkg 1
11 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
11 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
12 1 1 . . . . . . . . . 90 . HD1 parsed_5vkg 1
12 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
12 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
13 1 1 . . . . . . . . . 90 . HD2 parsed_5vkg 1
13 1 2 . . . . . . . . . 999 . H18# parsed_5vkg 1
13 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
14 1 1 . . . . . . . . . 38 . HG2# parsed_5vkg 1
14 1 2 . . . . . . . . . 999 . H19# parsed_5vkg 1
15 1 1 . . . . . . . . . 42 . HE# parsed_5vkg 1
15 1 2 . . . . . . . . . 999 . H10# parsed_5vkg 1
16 1 1 . . . . . . . . . 43 . HB parsed_5vkg 1
16 1 2 . . . . . . . . . 999 . H10# parsed_5vkg 1
17 1 1 . . . . . . . . . 56 . HG2# parsed_5vkg 1
17 1 2 . . . . . . . . . 999 . H21# parsed_5vkg 1
18 1 1 . . . . . . . . . 58 . HG2# parsed_5vkg 1
18 1 2 . . . . . . . . . 999 . H21# parsed_5vkg 1
19 1 1 . . . . . . . . . 42 . HA parsed_5vkg 1
19 1 2 . . . . . . . . . 999 . H5 parsed_5vkg 1
19 1 2 . . . . . . . . . 999 . H6 parsed_5vkg 1
20 1 1 . . . . . . . . . 43 . HB parsed_5vkg 1
20 1 2 . . . . . . . . . 999 . H5 parsed_5vkg 1
20 1 2 . . . . . . . . . 999 . H6 parsed_5vkg 1
21 1 1 . . . . . . . . . 43 . HG## parsed_5vkg 1
21 1 2 . . . . . . . . . 999 . H5 parsed_5vkg 1
21 1 2 . . . . . . . . . 999 . H6 parsed_5vkg 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 . . . . . 5.3 4.6 6.0 parsed_5vkg 1
2 1 . . . . . 5.3 4.6 6.0 parsed_5vkg 1
3 1 . . . . . 5.5 5.0 6.0 parsed_5vkg 1
4 1 . . . . . 5.3 4.6 6.0 parsed_5vkg 1
5 1 . . . . . 4.0 3.3 4.7 parsed_5vkg 1
6 1 . . . . . 2.6 1.7 3.5 parsed_5vkg 1
7 1 . . . . . 5.5 5.0 6.0 parsed_5vkg 1
8 1 . . . . . 4.0 3.3 4.7 parsed_5vkg 1
9 1 . . . . . 4.0 3.3 4.7 parsed_5vkg 1
10 1 . . . . . 5.3 4.6 6.0 parsed_5vkg 1
11 1 . . . . . 5.3 4.6 6.0 parsed_5vkg 1
12 1 . . . . . 4.5 3.6 5.2 parsed_5vkg 1
13 1 . . . . . 4.5 3.6 5.2 parsed_5vkg 1
14 1 . . . . . 5.3 4.6 6.0 parsed_5vkg 1
15 1 . . . . . 5.3 4.6 6.0 parsed_5vkg 1
16 1 . . . . . 5.5 5.0 6.0 parsed_5vkg 1
17 1 . . . . . 4.5 3.8 5.2 parsed_5vkg 1
18 1 . . . . . 5.3 4.6 6.0 parsed_5vkg 1
19 1 . . . . . 4.0 3.3 4.7 parsed_5vkg 1
20 1 . . . . . 5.5 5.0 6.0 parsed_5vkg 1
21 1 . . . . . 4.9 4.2 5.6 parsed_5vkg 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 "Methyl 1 (H18#)" 2 1 2 17 parsed_5vkg 1
2 "1.99ppm (Me)" 3 108 3 121 parsed_5vkg 1
3 "2.00ppm (Me)" 4 113 4 126 parsed_5vkg 1
4 "2.00ppm (Me)" 5 113 5 126 parsed_5vkg 1
5 "2.03ppm (Me)" 6 108 6 121 parsed_5vkg 1
6 "2.01ppm (Me)" 7 108 7 121 parsed_5vkg 1
7 "2.01ppm (Me)" 8 113 8 126 parsed_5vkg 1
8 "2.02ppm (Me)" 9 113 9 126 parsed_5vkg 1
9 "2.02ppm (Me)" 10 113 10 126 parsed_5vkg 1
10 "2.02ppm (Me)" 11 113 11 126 parsed_5vkg 1
11 "2.01ppm (Me)" 12 113 12 126 parsed_5vkg 1
12 "2.01ppm (Me)" 13 113 13 126 parsed_5vkg 1
13 "1.98ppm (Me)" 14 108 14 121 parsed_5vkg 1
14
;
1.98ppm (Me)
Methyl 2 (H19#)
;
15 113 17 17 parsed_5vkg 1
15
;
2.38ppm (Me)
Methoxy 1 (H10#)
;
18 113 20 18 parsed_5vkg 1
16 "3.44ppm (OMe)" 21 113 21 127 parsed_5vkg 1
17
;
3.44ppm (OMe)
Methoxy 2 (H21#)
;
22 113 24 18 parsed_5vkg 1
18 "3.43ppm (OMe)" 25 113 25 127 parsed_5vkg 1
19
;
3.42ppm (OMe)
Aromatics
;
29 105 31 11 parsed_5vkg 1
20 "6.93ppm (CH)" 32 113 32 126 parsed_5vkg 1
21
;
6.94ppm (CH)
Ambiguous aromatics
;
33 113 35 21 parsed_5vkg 1
22 "6.94ppm (CH)" 36 105 36 118 parsed_5vkg 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: noe_filtered_INTER.tbl" 1 1 1 43 parsed_5vkg 1
2 "assign ( resid 43 and name HG##) (resid 999 and name H10#) ) 5.3 0.7 0.7" 29 1 29 74 parsed_5vkg 1
stop_
save_
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