NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
623104 |
6b34   |
30346 | cing | 2-parsed | STAR | entry | full | 81 |
data_6b34_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6b34
_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_6b34 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6b34
_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 6b34 "Master copy" parsed_6b34
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6b34
_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 6b34.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6b34 1
1 6b34.mr . . XPLOR/CNS 2 distance NOE simple 70 parsed_6b34 1
1 6b34.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 2 parsed_6b34 1
1 6b34.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 9 parsed_6b34 1
1 6b34.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6b34 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_6b34
_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 ANTIMICROBIAL PROTEIN 20-SEP-17 6B34
*TITLE NMR ENSEMBLE OF TYROCIDINE A ANALOGUE AC3.27
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: TYROCIDINE A ANALOGUE D-PHE-BE2-PHE-D-PHE-ASN-GLN-TYR-VAL-
*COMPND 3 ORN-LEU;
*COMPND 4 CHAIN: A;
*COMPND 5 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS;
*SOURCE 4 ORGANISM_TAXID: 1393;
*SOURCE 5 OTHER_DETAILS: SYNTHETIC ANALOGUE OF TYROCIDINE A. SEQUENCE IS
*SOURCE 6 ALTERED AT 2 POSITIONS RELATIVE TO NATURAL PRODUCT.
*KEYWDS TYROCIDINE A ANTIMICROBIAL PEPTIDE AMP CYCLIC PEPTIDE 2-AMINOBENZOIC
*KEYWDS 2 ACID 2-ABZ ANTHRANILIC ACID, ANTIMICROBIAL PROTEIN
*EXPDTA SOLUTION NMR
*NUMMDL 9
*AUTHOR A.J.CAMERON,P.J.B.EWDARDS,E.HARJES,V.SAROJINI
*REVDAT 1 06-DEC-17 6B34 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_6b34
_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_6b34 1
2 1 . . . parsed_6b34 1
3 1 . . . parsed_6b34 1
4 1 . . . parsed_6b34 1
5 1 . . . parsed_6b34 1
6 1 . . . parsed_6b34 1
7 1 . . . parsed_6b34 1
8 1 . . . parsed_6b34 1
9 1 . . . parsed_6b34 1
10 1 . . . parsed_6b34 1
11 1 . . . parsed_6b34 1
12 1 . . . parsed_6b34 1
13 1 . . . parsed_6b34 1
14 1 . . . parsed_6b34 1
15 1 . . . parsed_6b34 1
16 1 . . . parsed_6b34 1
17 1 . . . parsed_6b34 1
18 1 . . . parsed_6b34 1
19 1 . . . parsed_6b34 1
20 1 . . . parsed_6b34 1
21 1 . . . parsed_6b34 1
22 1 . . . parsed_6b34 1
23 1 . . . parsed_6b34 1
24 1 . . . parsed_6b34 1
25 1 . . . parsed_6b34 1
26 1 . . . parsed_6b34 1
27 1 . . . parsed_6b34 1
28 1 . . . parsed_6b34 1
29 1 . . . parsed_6b34 1
30 1 . . . parsed_6b34 1
31 1 . . . parsed_6b34 1
32 1 . . . parsed_6b34 1
33 1 . . . parsed_6b34 1
34 1 . . . parsed_6b34 1
35 1 . . . parsed_6b34 1
36 1 . . . parsed_6b34 1
37 1 . . . parsed_6b34 1
38 1 . . . parsed_6b34 1
39 1 . . . parsed_6b34 1
40 1 . . . parsed_6b34 1
41 1 . . . parsed_6b34 1
42 1 . . . parsed_6b34 1
43 1 . . . parsed_6b34 1
44 1 . . . parsed_6b34 1
45 1 . . . parsed_6b34 1
46 1 . . . parsed_6b34 1
47 1 . . . parsed_6b34 1
48 1 . . . parsed_6b34 1
49 1 . . . parsed_6b34 1
50 1 . . . parsed_6b34 1
51 1 . . . parsed_6b34 1
52 1 . . . parsed_6b34 1
53 1 . . . parsed_6b34 1
54 1 . . . parsed_6b34 1
55 1 . . . parsed_6b34 1
56 1 . . . parsed_6b34 1
57 1 . . . parsed_6b34 1
58 1 . . . parsed_6b34 1
59 1 . . . parsed_6b34 1
60 1 . . . parsed_6b34 1
61 1 . . . parsed_6b34 1
62 1 . . . parsed_6b34 1
63 1 . . . parsed_6b34 1
64 1 . . . parsed_6b34 1
65 1 . . . parsed_6b34 1
66 1 . . . parsed_6b34 1
67 1 . . . parsed_6b34 1
68 1 . . . parsed_6b34 1
69 1 . . . parsed_6b34 1
70 1 . . . parsed_6b34 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 . . . . . . . . . 2 . H parsed_6b34 1
1 1 2 . . . . . . . . . 1 . HN parsed_6b34 1
2 1 1 . . . . . . . . . 7 . HD# parsed_6b34 1
2 1 2 . . . . . . . . . 7 . HE# parsed_6b34 1
3 1 1 . . . . . . . . . 2 . H parsed_6b34 1
3 1 2 . . . . . . . . . 1 . HA parsed_6b34 1
4 1 1 . . . . . . . . . 4 . HA parsed_6b34 1
4 1 2 . . . . . . . . . 9 . HA parsed_6b34 1
5 1 1 . . . . . . . . . 5 . HN parsed_6b34 1
5 1 2 . . . . . . . . . 8 . HN parsed_6b34 1
6 1 1 . . . . . . . . . 7 . HD# parsed_6b34 1
6 1 2 . . . . . . . . . 7 . HN parsed_6b34 1
7 1 1 . . . . . . . . . 8 . HN parsed_6b34 1
7 1 2 . . . . . . . . . 7 . HN parsed_6b34 1
8 1 1 . . . . . . . . . 8 . HN parsed_6b34 1
8 1 2 . . . . . . . . . 7 . HA parsed_6b34 1
9 1 1 . . . . . . . . . 7 . HN parsed_6b34 1
9 1 2 . . . . . . . . . 6 . HA parsed_6b34 1
10 1 1 . . . . . . . . . 9 . HN parsed_6b34 1
10 1 2 . . . . . . . . . 8 . HA parsed_6b34 1
11 1 1 . . . . . . . . . 4 . HA parsed_6b34 1
11 1 2 . . . . . . . . . 5 . HN parsed_6b34 1
12 1 1 . . . . . . . . . 5 . HN parsed_6b34 1
12 1 2 . . . . . . . . . 9 . HA parsed_6b34 1
13 1 1 . . . . . . . . . 2 . H parsed_6b34 1
13 1 2 . . . . . . . . . 1 . HB2 parsed_6b34 1
14 1 1 . . . . . . . . . 2 . H parsed_6b34 1
14 1 2 . . . . . . . . . 1 . HB1 parsed_6b34 1
15 1 1 . . . . . . . . . 6 . HA parsed_6b34 1
15 1 2 . . . . . . . . . 6 . HN parsed_6b34 1
16 1 1 . . . . . . . . . 10 . HN parsed_6b34 1
16 1 2 . . . . . . . . . 9 . HA parsed_6b34 1
17 1 1 . . . . . . . . . 9 . HN parsed_6b34 1
17 1 2 . . . . . . . . . 9 . HA parsed_6b34 1
18 1 1 . . . . . . . . . 10 . HN parsed_6b34 1
18 1 2 . . . . . . . . . 10 . HA parsed_6b34 1
19 1 1 . . . . . . . . . 6 . HN parsed_6b34 1
19 1 2 . . . . . . . . . 5 . HA parsed_6b34 1
20 1 1 . . . . . . . . . 5 . HN parsed_6b34 1
20 1 2 . . . . . . . . . 5 . HA parsed_6b34 1
21 1 1 . . . . . . . . . 3 . HN parsed_6b34 1
21 1 2 . . . . . . . . . 3 . HA parsed_6b34 1
22 1 1 . . . . . . . . . 4 . HA parsed_6b34 1
22 1 2 . . . . . . . . . 4 . HN parsed_6b34 1
23 1 1 . . . . . . . . . 3 . HA parsed_6b34 1
23 1 2 . . . . . . . . . 4 . HN parsed_6b34 1
24 1 1 . . . . . . . . . 6 . HG2 parsed_6b34 1
24 1 2 . . . . . . . . . 6 . HE22 parsed_6b34 1
25 1 1 . . . . . . . . . 5 . HD21 parsed_6b34 1
25 1 2 . . . . . . . . . 5 . HB1 parsed_6b34 1
26 1 1 . . . . . . . . . 5 . HD21 parsed_6b34 1
26 1 2 . . . . . . . . . 5 . HD22 parsed_6b34 1
27 1 1 . . . . . . . . . 6 . HE22 parsed_6b34 1
27 1 2 . . . . . . . . . 6 . HG1 parsed_6b34 1
28 1 1 . . . . . . . . . 8 . HB parsed_6b34 1
28 1 2 . . . . . . . . . 8 . HN parsed_6b34 1
29 1 1 . . . . . . . . . 1 . HB2 parsed_6b34 1
29 1 2 . . . . . . . . . 1 . HA parsed_6b34 1
30 1 1 . . . . . . . . . 4 . HB2 parsed_6b34 1
30 1 2 . . . . . . . . . 4 . HA parsed_6b34 1
31 1 1 . . . . . . . . . 1 . HB2 parsed_6b34 1
31 1 2 . . . . . . . . . 1 . HB1 parsed_6b34 1
32 1 1 . . . . . . . . . 2 . H parsed_6b34 1
32 1 2 . . . . . . . . . 2 . H3 parsed_6b34 1
33 1 1 . . . . . . . . . 3 . HN parsed_6b34 1
33 1 2 . . . . . . . . . 2 . H parsed_6b34 1
34 1 1 . . . . . . . . . 5 . HB1 parsed_6b34 1
34 1 2 . . . . . . . . . 5 . HN parsed_6b34 1
35 1 1 . . . . . . . . . 5 . HN parsed_6b34 1
35 1 2 . . . . . . . . . 4 . HB2 parsed_6b34 1
36 1 1 . . . . . . . . . 9 . HN parsed_6b34 1
36 1 2 . . . . . . . . . 8 . HN parsed_6b34 1
37 1 1 . . . . . . . . . 3 . HB2 parsed_6b34 1
37 1 2 . . . . . . . . . 3 . HN parsed_6b34 1
38 1 1 . . . . . . . . . 2 . H6 parsed_6b34 1
38 1 2 . . . . . . . . . 3 . HN parsed_6b34 1
39 1 1 . . . . . . . . . 8 . HN parsed_6b34 1
39 1 2 . . . . . . . . . 8 . HA parsed_6b34 1
40 1 1 . . . . . . . . . 7 . HB2 parsed_6b34 1
40 1 2 . . . . . . . . . 8 . HN parsed_6b34 1
41 1 1 . . . . . . . . . 8 . HN parsed_6b34 1
41 1 2 . . . . . . . . . 7 . HB1 parsed_6b34 1
42 1 1 . . . . . . . . . 8 . HN parsed_6b34 1
42 1 2 . . . . . . . . . 8 . HG1# parsed_6b34 1
42 1 2 . . . . . . . . . 8 . HG2# parsed_6b34 1
43 1 1 . . . . . . . . . 7 . HD# parsed_6b34 1
43 1 2 . . . . . . . . . 7 . HA parsed_6b34 1
44 1 1 . . . . . . . . . 7 . HB1 parsed_6b34 1
44 1 2 . . . . . . . . . 7 . HD# parsed_6b34 1
45 1 1 . . . . . . . . . 7 . HD# parsed_6b34 1
45 1 2 . . . . . . . . . 7 . HB2 parsed_6b34 1
46 1 1 . . . . . . . . . 7 . HD# parsed_6b34 1
46 1 2 . . . . . . . . . 6 . HB1 parsed_6b34 1
46 1 2 . . . . . . . . . 6 . HB2 parsed_6b34 1
47 1 1 . . . . . . . . . 7 . HE# parsed_6b34 1
47 1 2 . . . . . . . . . 6 . HB1 parsed_6b34 1
47 1 2 . . . . . . . . . 6 . HB2 parsed_6b34 1
48 1 1 . . . . . . . . . 6 . HE21 parsed_6b34 1
48 1 2 . . . . . . . . . 6 . HB1 parsed_6b34 1
48 1 2 . . . . . . . . . 6 . HB2 parsed_6b34 1
49 1 1 . . . . . . . . . 8 . HG1# parsed_6b34 1
49 1 1 . . . . . . . . . 8 . HG2# parsed_6b34 1
49 1 2 . . . . . . . . . 5 . HD22 parsed_6b34 1
50 1 1 . . . . . . . . . 8 . HG1# parsed_6b34 1
50 1 1 . . . . . . . . . 8 . HG2# parsed_6b34 1
50 1 2 . . . . . . . . . 9 . HN parsed_6b34 1
51 1 1 . . . . . . . . . 4 . HA parsed_6b34 1
51 1 2 . . . . . . . . . 4 . HB1 parsed_6b34 1
52 1 1 . . . . . . . . . 5 . HB1 parsed_6b34 1
52 1 2 . . . . . . . . . 5 . HA parsed_6b34 1
53 1 1 . . . . . . . . . 5 . HA parsed_6b34 1
53 1 2 . . . . . . . . . 5 . HB2 parsed_6b34 1
54 1 1 . . . . . . . . . 6 . HG2 parsed_6b34 1
54 1 2 . . . . . . . . . 6 . HA parsed_6b34 1
55 1 1 . . . . . . . . . 6 . HG1 parsed_6b34 1
55 1 2 . . . . . . . . . 6 . HA parsed_6b34 1
56 1 1 . . . . . . . . . 6 . HB1 parsed_6b34 1
56 1 1 . . . . . . . . . 6 . HB2 parsed_6b34 1
56 1 2 . . . . . . . . . 6 . HA parsed_6b34 1
57 1 1 . . . . . . . . . 3 . HB2 parsed_6b34 1
57 1 2 . . . . . . . . . 3 . HA parsed_6b34 1
58 1 1 . . . . . . . . . 3 . HB1 parsed_6b34 1
58 1 2 . . . . . . . . . 3 . HA parsed_6b34 1
59 1 1 . . . . . . . . . 1 . HN parsed_6b34 1
59 1 2 . . . . . . . . . 1 . HB2 parsed_6b34 1
60 1 1 . . . . . . . . . 9 . HB1 parsed_6b34 1
60 1 2 . . . . . . . . . 9 . HA parsed_6b34 1
61 1 1 . . . . . . . . . 9 . HB2 parsed_6b34 1
61 1 2 . . . . . . . . . 9 . HA parsed_6b34 1
62 1 1 . . . . . . . . . 9 . HG1 parsed_6b34 1
62 1 1 . . . . . . . . . 9 . HG2 parsed_6b34 1
62 1 2 . . . . . . . . . 9 . HA parsed_6b34 1
63 1 1 . . . . . . . . . 8 . HG1# parsed_6b34 1
63 1 1 . . . . . . . . . 8 . HG2# parsed_6b34 1
63 1 2 . . . . . . . . . 8 . HA parsed_6b34 1
64 1 1 . . . . . . . . . 7 . HB2 parsed_6b34 1
64 1 2 . . . . . . . . . 7 . HA parsed_6b34 1
65 1 1 . . . . . . . . . 7 . HB1 parsed_6b34 1
65 1 2 . . . . . . . . . 7 . HA parsed_6b34 1
66 1 1 . . . . . . . . . 8 . HB parsed_6b34 1
66 1 2 . . . . . . . . . 8 . HA parsed_6b34 1
67 1 1 . . . . . . . . . 10 . HB1 parsed_6b34 1
67 1 1 . . . . . . . . . 10 . HB2 parsed_6b34 1
67 1 2 . . . . . . . . . 10 . HA parsed_6b34 1
68 1 1 . . . . . . . . . 10 . HD1# parsed_6b34 1
68 1 2 . . . . . . . . . 10 . HA parsed_6b34 1
69 1 1 . . . . . . . . . 10 . HD2# parsed_6b34 1
69 1 2 . . . . . . . . . 10 . HA parsed_6b34 1
70 1 1 . . . . . . . . . 10 . HN parsed_6b34 1
70 1 2 . . . . . . . . . 4 . HA parsed_6b34 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 . 1 445692.000 . . 3.5 2.8 4.2 parsed_6b34 1
2 1 . 2 8791792.000 . . 2.1 1.7 2.5 parsed_6b34 1
3 1 . 4 1210024.000 . . 3.0 2.4 3.6 parsed_6b34 1
4 1 . 5 1168156.000 . . 3.0 2.4 3.6 parsed_6b34 1
5 1 . 6 301932.000 . . 3.7 3.0 4.4 parsed_6b34 1
6 1 . 8 1222296.000 . . 3.0 2.4 3.6 parsed_6b34 1
7 1 . 10 2554864.000 . . 2.6 2.1 3.1 parsed_6b34 1
8 1 . 12 1070252.000 . . 3.0 2.4 3.6 parsed_6b34 1
9 1 . 13 1359944.000 . . 2.9 2.3 3.5 parsed_6b34 1
10 1 . 14 6619096.000 . . 2.2 1.8 2.6 parsed_6b34 1
11 1 . 15 5434972.000 . . 2.3 1.8 2.8 parsed_6b34 1
12 1 . 16 247604.000 . . 3.9 3.1 4.7 parsed_6b34 1
13 1 . 17 342460.000 . . 3.7 3.0 4.4 parsed_6b34 1
14 1 . 18 249712.000 . . 3.9 3.1 4.7 parsed_6b34 1
15 1 . 21 462584.000 . . 2.8 2.2 3.4 parsed_6b34 1
16 1 . 22 4918480.000 . . 2.3 1.8 2.8 parsed_6b34 1
17 1 . 23 1755424.000 . . 2.8 2.2 3.4 parsed_6b34 1
18 1 . 24 4343476.000 . . 2.4 1.9 2.9 parsed_6b34 1
19 1 . 25 3598736.000 . . 2.5 2.0 3.0 parsed_6b34 1
20 1 . 27 1423016.000 . . 2.9 2.3 3.5 parsed_6b34 1
21 1 . 29 4950144.000 . . 2.3 1.8 2.8 parsed_6b34 1
22 1 . 30 1852408.000 . . 2.8 2.2 3.4 parsed_6b34 1
23 1 . 31 2016224.000 . . 2.3 1.8 2.8 parsed_6b34 1
24 1 . 36 1455012.000 . . 2.9 2.3 3.5 parsed_6b34 1
25 1 . 38 1610460.000 . . 2.7 2.2 3.2 parsed_6b34 1
26 1 . 39 2144252.000 . . 2.7 2.2 3.2 parsed_6b34 1
27 1 . 43 1247044.000 . . 3.0 2.4 3.6 parsed_6b34 1
28 1 . 44 1997828.000 . . 2.7 2.2 3.2 parsed_6b34 1
29 1 . 46 1542120.000 . . 2.5 2.0 3.0 parsed_6b34 1
30 1 . 48 2328412.000 . . 2.6 2.1 3.1 parsed_6b34 1
31 1 . 50 24467932.000 . . 1.8 1.7 2.2 parsed_6b34 1
32 1 . 52 169664.000 . . 4.1 3.3 4.9 parsed_6b34 1
33 1 . 54 155380.000 . . 4.2 3.4 5.0 parsed_6b34 1
34 1 . 56 1004252.000 . . 3.1 2.5 3.7 parsed_6b34 1
35 1 . 57 770736.000 . . 3.1 2.5 3.7 parsed_6b34 1
36 1 . 59 514424.000 . . 3.4 2.7 4.1 parsed_6b34 1
37 1 . 60 2232084.000 . . 2.7 2.2 3.2 parsed_6b34 1
38 1 . 62 4365776.000 . . 2.4 1.9 2.9 parsed_6b34 1
39 1 . 63 1392028.000 . . 2.9 2.3 3.5 parsed_6b34 1
40 1 . 65 1449916.000 . . 2.9 2.3 3.5 parsed_6b34 1
41 1 . 66 637232.000 . . 3.3 2.6 4.0 parsed_6b34 1
42 1 . 69 1913220.000 . . 2.7 2.2 3.2 parsed_6b34 1
43 1 . 71 4694540.000 . . 2.4 1.9 2.9 parsed_6b34 1
44 1 . 72 3819204.000 . . 2.5 2.0 3.0 parsed_6b34 1
45 1 . 73 5002460.000 . . 2.3 1.8 2.8 parsed_6b34 1
46 1 . 76 435640.000 . . 3.5 2.8 4.2 parsed_6b34 1
47 1 . 77 215780.000 . . 4.0 3.2 4.8 parsed_6b34 1
48 1 . 78 212956.000 . . 4.0 3.2 4.8 parsed_6b34 1
49 1 . 80 462616.000 . . 3.5 2.8 4.2 parsed_6b34 1
50 1 . 81 650900.000 . . 3.3 2.6 4.0 parsed_6b34 1
51 1 . 82 1123064.000 . . 2.9 2.3 3.5 parsed_6b34 1
52 1 . 84 1373628.000 . . 2.4 1.9 2.9 parsed_6b34 1
53 1 . 85 1167588.000 . . 2.4 1.9 2.9 parsed_6b34 1
54 1 . 88 1324900.000 . . 2.9 2.3 3.5 parsed_6b34 1
55 1 . 89 1510180.000 . . 2.9 2.3 3.5 parsed_6b34 1
56 1 . 91 1663308.000 . . 2.2 1.8 2.6 parsed_6b34 1
57 1 . 92 4081788.000 . . 2.4 1.9 2.9 parsed_6b34 1
58 1 . 93 3344764.000 . . 2.5 2.0 3.0 parsed_6b34 1
59 1 . 95 532740.000 . . 3.4 2.7 4.1 parsed_6b34 1
60 1 . 96 1881604.000 . . 2.8 2.2 3.4 parsed_6b34 1
61 1 . 97 1830684.000 . . 2.8 2.2 3.4 parsed_6b34 1
62 1 . 98 2090576.000 . . 2.7 2.2 3.2 parsed_6b34 1
63 1 . 99 5752732.000 . . 2.3 1.8 2.8 parsed_6b34 1
64 1 . 100 1868208.000 . . 2.8 2.2 3.4 parsed_6b34 1
65 1 . 101 4704176.000 . . 2.4 1.9 2.9 parsed_6b34 1
66 1 . 102 2447832.000 . . 2.6 2.1 3.1 parsed_6b34 1
67 1 . 103 6756304.000 . . 2.2 1.8 2.6 parsed_6b34 1
68 1 . 104 3373552.000 . . 2.5 2.0 3.0 parsed_6b34 1
69 1 . 105 1817844.000 . . 2.8 2.2 3.4 parsed_6b34 1
70 1 . 106 490680.000 . . 3.4 2.7 4.1 parsed_6b34 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
;
assign ( resid 7 and name HN
)
( resid 1 and name HA
) 2.9 0.6 0.6 volume=1490900.000 peak=34 ppm1=8.022 ppm2=4.764
;
117 1 120 73 parsed_6b34 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: ensemble.tbl" 1 1 1 33 parsed_6b34 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_6b34
_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_6b34 2
2 1 . . . parsed_6b34 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 . . . . . . . . . 8 . C parsed_6b34 2
1 1 2 . . . . . . . . . 5 . N parsed_6b34 2
2 1 1 . . . . . . . . . 8 . O parsed_6b34 2
2 1 2 . . . . . . . . . 5 . HN parsed_6b34 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 . . . . . 2.85 1.70 4.00 parsed_6b34 2
2 1 . . . . . 1.9 1.8 2.0 parsed_6b34 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 hbond 1 1 1 7 parsed_6b34 2
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6b34
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145 -95 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_6b34 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155.0 -85.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_6b34 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155.0 -85.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_6b34 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_6b34 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_6b34 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_6b34 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_6b34 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_6b34 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.0 -95.0 . . 10 . C . 10 . N . 1 . CA . 1 . C parsed_6b34 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1 dyhed 1 1 1 7 parsed_6b34 1
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 5:26:52 PM GMT (wattos1)