NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
611081 |
5twi   |
30202 | cing | 2-parsed | STAR | entry | full | 27 |
data_5twi_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5twi
_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_5twi 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5twi
_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 5twi "Master copy" parsed_5twi
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5twi
_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 5twi.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5twi 1
1 5twi.mr . . XPLOR/CNS 2 distance NOE simple 23 parsed_5twi 1
1 5twi.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 4 parsed_5twi 1
1 5twi.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5twi 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_5twi
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER DE NOVO PROTEIN 13-NOV-16 5TWI
*TITLE ALPHA HELIX NUCLEATION BY A SIMPLE CYCLIC TETRAPEPTIDE
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: CYCLIC TETRAPEPTIDE ALA-ARG-ALA-UN1;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: CHEIROGALEUS MAJOR;
*SOURCE 4 ORGANISM_TAXID: 47177
*KEYWDS ALPHA TURN, HELIX CAP, DE NOVO PROTEIN
*EXPDTA SOLUTION NMR
*NUMMDL 5
*AUTHOR H.N.HOANG,D.P.FAIRLIE
*REVDAT 1 14-DEC-16 5TWI 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5twi
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_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_5twi 1
2 1 . . . parsed_5twi 1
3 1 . . . parsed_5twi 1
4 1 . . . parsed_5twi 1
5 1 . . . parsed_5twi 1
6 1 . . . parsed_5twi 1
7 1 . . . parsed_5twi 1
8 1 . . . parsed_5twi 1
9 1 . . . parsed_5twi 1
10 1 . . . parsed_5twi 1
11 1 . . . parsed_5twi 1
12 1 . . . parsed_5twi 1
13 1 . . . parsed_5twi 1
14 1 . . . parsed_5twi 1
15 1 . . . parsed_5twi 1
16 1 . . . parsed_5twi 1
17 1 . . . parsed_5twi 1
18 1 . . . parsed_5twi 1
19 1 . . . parsed_5twi 1
20 1 . . . parsed_5twi 1
21 1 . . . parsed_5twi 1
22 1 . . . parsed_5twi 1
23 1 . . . parsed_5twi 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 . HA parsed_5twi 1
1 1 2 . . . . . . . . . 2 . HN parsed_5twi 1
2 1 1 . . . . . . . . . 1 . HA parsed_5twi 1
2 1 2 . . . . . . . . . 1 . HN parsed_5twi 1
3 1 1 . . . . . . . . . 1 . HA parsed_5twi 1
3 1 2 . . . . . . . . . 3 . HN parsed_5twi 1
4 1 1 . . . . . . . . . 1 . HB* parsed_5twi 1
4 1 2 . . . . . . . . . 2 . HN parsed_5twi 1
5 1 1 . . . . . . . . . 1 . HB* parsed_5twi 1
5 1 2 . . . . . . . . . 3 . HN parsed_5twi 1
6 1 1 . . . . . . . . . 1 . HN parsed_5twi 1
6 1 2 . . . . . . . . . 4 . HD1 parsed_5twi 1
7 1 1 . . . . . . . . . 1 . HN parsed_5twi 1
7 1 2 . . . . . . . . . 4 . HD2 parsed_5twi 1
8 1 1 . . . . . . . . . 1 . HN parsed_5twi 1
8 1 2 . . . . . . . . . 2 . HN parsed_5twi 1
9 1 1 . . . . . . . . . 2 . HN parsed_5twi 1
9 1 2 . . . . . . . . . 2 . HA parsed_5twi 1
10 1 1 . . . . . . . . . 2 . HA parsed_5twi 1
10 1 2 . . . . . . . . . 3 . HN parsed_5twi 1
11 1 1 . . . . . . . . . 2 . HA parsed_5twi 1
11 1 2 . . . . . . . . . 4 . HN parsed_5twi 1
12 1 1 . . . . . . . . . 2 . HB* parsed_5twi 1
12 1 2 . . . . . . . . . 3 . HN parsed_5twi 1
13 1 1 . . . . . . . . . 2 . HN parsed_5twi 1
13 1 2 . . . . . . . . . 3 . HN parsed_5twi 1
14 1 1 . . . . . . . . . 3 . HA parsed_5twi 1
14 1 2 . . . . . . . . . 4 . HN parsed_5twi 1
15 1 1 . . . . . . . . . 3 . HA parsed_5twi 1
15 1 2 . . . . . . . . . 4 . H1 parsed_5twi 1
16 1 1 . . . . . . . . . 3 . HA parsed_5twi 1
16 1 2 . . . . . . . . . 4 . H2 parsed_5twi 1
17 1 1 . . . . . . . . . 3 . HB* parsed_5twi 1
17 1 2 . . . . . . . . . 4 . HN parsed_5twi 1
18 1 1 . . . . . . . . . 3 . HN parsed_5twi 1
18 1 2 . . . . . . . . . 4 . HN parsed_5twi 1
19 1 1 . . . . . . . . . 4 . HA parsed_5twi 1
19 1 2 . . . . . . . . . 4 . HN parsed_5twi 1
20 1 1 . . . . . . . . . 4 . HA parsed_5twi 1
20 1 2 . . . . . . . . . 4 . H2 parsed_5twi 1
21 1 1 . . . . . . . . . 4 . HA parsed_5twi 1
21 1 2 . . . . . . . . . 4 . H1 parsed_5twi 1
22 1 1 . . . . . . . . . 4 . HB* parsed_5twi 1
22 1 2 . . . . . . . . . 4 . H2 parsed_5twi 1
23 1 1 . . . . . . . . . 4 . HN parsed_5twi 1
23 1 2 . . . . . . . . . 4 . H2 parsed_5twi 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 0.0 3.5 parsed_5twi 1
2 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
3 1 . . . . . 0.0 0.0 6.0 parsed_5twi 1
4 1 . . . . . 0.0 0.0 4.2 parsed_5twi 1
5 1 . . . . . 0.0 0.0 6.0 parsed_5twi 1
6 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
7 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
8 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
9 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
10 1 . . . . . 0.0 0.0 6.0 parsed_5twi 1
11 1 . . . . . 0.0 0.0 6.0 parsed_5twi 1
12 1 . . . . . 0.0 0.0 6.0 parsed_5twi 1
13 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
14 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
15 1 . . . . . 0.0 0.0 6.0 parsed_5twi 1
16 1 . . . . . 0.0 0.0 5.0 parsed_5twi 1
17 1 . . . . . 0.0 0.0 6.0 parsed_5twi 1
18 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
19 1 . . . . . 0.0 0.0 3.5 parsed_5twi 1
20 1 . . . . . 0.0 0.0 5.0 parsed_5twi 1
21 1 . . . . . 0.0 0.0 5.0 parsed_5twi 1
22 1 . . . . . 0.0 0.0 6.0 parsed_5twi 1
23 1 . . . . . 0.0 0.0 3.5 parsed_5twi 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
;
ARAhomoE-NH2 NOE Assignment Table (from visual inspection)
Cyclic arahomoE-NH2
ala1
;
2 1 6 6 parsed_5twi 1
2 (7)m 7 83 7 89 parsed_5twi 1
3 "(11)m adjusted to m" 8 83 8 104 parsed_5twi 1
4 (2)vw 9 83 9 90 parsed_5twi 1
5 "(10)S + 1.5" 10 83 10 96 parsed_5twi 1
6 (2)VW 11 83 11 91 parsed_5twi 1
7 (8)m 12 83 12 89 parsed_5twi 1
8 (9)m 13 83 13 89 parsed_5twi 1
9
;
(7)M
ARG2
;
14 83 16 6 parsed_5twi 1
10 "(11)s adjusted to m" 17 83 17 104 parsed_5twi 1
11 (3)VW 18 83 18 91 parsed_5twi 1
12 "(3) Vw" 19 83 19 92 parsed_5twi 1
13 "(5) w +1" 20 83 20 93 parsed_5twi 1
14
;
(7) M
ALA3
;
21 83 23 6 parsed_5twi 1
15 "(7) m" 24 83 24 91 parsed_5twi 1
16 "(2) vw" 25 83 25 91 parsed_5twi 1
17 "(5) w" 26 83 26 90 parsed_5twi 1
18 "(2) vw" 27 83 27 91 parsed_5twi 1
19
;
(9) M
homoGlu4
;
28 83 30 10 parsed_5twi 1
20 "(10)m adjusted to m" 31 83 31 104 parsed_5twi 1
21 "(9)M adjusted to w" 32 83 32 103 parsed_5twi 1
22 (5)w 33 83 33 89 parsed_5twi 1
23 (1)vw 34 83 34 90 parsed_5twi 1
24 (7)M 35 83 35 89 parsed_5twi 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 1: arahe_noetable.tbl" 1 1 1 39 parsed_5twi 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5twi
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "hydrogen bond"
_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_5twi 2
2 1 . . . parsed_5twi 2
3 1 . . . parsed_5twi 2
4 1 . . . parsed_5twi 2
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 . . . . . . . . . 4 . OZ1 parsed_5twi 2
1 1 2 . . . . . . . . . 4 . HN parsed_5twi 2
2 1 1 . . . . . . . . . 4 . OZ1 parsed_5twi 2
2 1 2 . . . . . . . . . 4 . N parsed_5twi 2
3 1 1 . . . . . . . . . 1 . O parsed_5twi 2
3 1 2 . . . . . . . . . 4 . H2 parsed_5twi 2
4 1 1 . . . . . . . . . 1 . O parsed_5twi 2
4 1 2 . . . . . . . . . 4 . NT parsed_5twi 2
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 . . . . . 1.88 1.58 2.30 parsed_5twi 2
2 1 . . . . . 2.88 2.58 3.30 parsed_5twi 2
3 1 . . . . . 1.88 1.58 2.30 parsed_5twi 2
4 1 . . . . . 2.88 2.58 3.30 parsed_5twi 2
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 H-Bonds 1 1 1 9 parsed_5twi 2
stop_
save_
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