NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
526304 |
2l91   |
17433 | cing | 2-parsed | STAR | entry | full | 116 |
data_2l91_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2l91
_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_2l91 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2l91
_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 2l91 "Master copy" parsed_2l91
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2l91
_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 2l91.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2l91 1
1 2l91.mr . . NMRPipe 2 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2l91 1
1 2l91.mr . . XPLOR/CNS 3 distance NOE simple 43 parsed_2l91 1
1 2l91.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 3 parsed_2l91 1
1 2l91.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 70 parsed_2l91 1
1 2l91.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2l91 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_2l91
_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 CELL ADHESION 27-JAN-11 2L91
*TITLE STRUCTURE OF THE INTEGRIN BETA3 (A711P,K716A) TRANSMEMBRANE SEGMENT
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: INTEGRIN BETA-3;
*COMPND 3 CHAIN: A;
*COMPND 4 FRAGMENT: SEQUENCE DATABASE RESIDUES 711-753;
*COMPND 5 SYNONYM: PLATELET MEMBRANE GLYCOPROTEIN IIIA, GPIIIA;
*COMPND 6 ENGINEERED: YES;
*COMPND 7 MUTATION: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
*SOURCE 3 ORGANISM_COMMON: HUMAN;
*SOURCE 4 ORGANISM_TAXID: 9606;
*SOURCE 5 GENE: ITGB3, GP3A;
*SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
*SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PET44
*KEYWDS TRANSMEMBRANE SEGMENT, INTEGRIN, CELL ADHESION
*EXPDTA SOLUTION NMR
*NUMMDL 21
*AUTHOR T.SCHMIDT, T.S.ULMER
*REVDAT 1 21-DEC-11 2L91 0
;
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2l91
_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_2l91 1
2 1 . . . parsed_2l91 1
3 1 . . . parsed_2l91 1
4 1 . . . parsed_2l91 1
5 1 . . . parsed_2l91 1
6 1 . . . parsed_2l91 1
7 1 . . . parsed_2l91 1
8 1 . . . parsed_2l91 1
9 1 . . . parsed_2l91 1
10 1 . . . parsed_2l91 1
11 1 . . . parsed_2l91 1
12 1 . . . parsed_2l91 1
13 1 . . . parsed_2l91 1
14 1 . . . parsed_2l91 1
15 1 . . . parsed_2l91 1
16 1 . . . parsed_2l91 1
17 1 . . . parsed_2l91 1
18 1 . . . parsed_2l91 1
19 1 . . . parsed_2l91 1
20 1 . . . parsed_2l91 1
21 1 . . . parsed_2l91 1
22 1 . . . parsed_2l91 1
23 1 . . . parsed_2l91 1
24 1 . . . parsed_2l91 1
25 1 . . . parsed_2l91 1
26 1 . . . parsed_2l91 1
27 1 . . . parsed_2l91 1
28 1 . . . parsed_2l91 1
29 1 . . . parsed_2l91 1
30 1 . . . parsed_2l91 1
31 1 . . . parsed_2l91 1
32 1 . . . parsed_2l91 1
33 1 . . . parsed_2l91 1
34 1 . . . parsed_2l91 1
35 1 . . . parsed_2l91 1
36 1 . . . parsed_2l91 1
37 1 . . . parsed_2l91 1
38 1 . . . parsed_2l91 1
39 1 . . . parsed_2l91 1
40 1 . . . parsed_2l91 1
41 1 . . . parsed_2l91 1
42 1 . . . parsed_2l91 1
43 1 . . . parsed_2l91 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 . . . . . . . . . 9 . HN parsed_2l91 1
1 1 2 . . . . . . . . . 11 . HN parsed_2l91 1
2 1 1 . . . . . . . . . 9 . HN parsed_2l91 1
2 1 2 . . . . . . . . . 12 . HN parsed_2l91 1
3 1 1 . . . . . . . . . 10 . HN parsed_2l91 1
3 1 2 . . . . . . . . . 11 . HN parsed_2l91 1
4 1 1 . . . . . . . . . 11 . HN parsed_2l91 1
4 1 2 . . . . . . . . . 12 . HN parsed_2l91 1
5 1 1 . . . . . . . . . 11 . HN parsed_2l91 1
5 1 2 . . . . . . . . . 13 . HN parsed_2l91 1
6 1 1 . . . . . . . . . 12 . HN parsed_2l91 1
6 1 2 . . . . . . . . . 13 . HN parsed_2l91 1
7 1 1 . . . . . . . . . 14 . HN parsed_2l91 1
7 1 2 . . . . . . . . . 11 . HN parsed_2l91 1
8 1 1 . . . . . . . . . 15 . HN parsed_2l91 1
8 1 2 . . . . . . . . . 16 . HN parsed_2l91 1
9 1 1 . . . . . . . . . 15 . HN parsed_2l91 1
9 1 2 . . . . . . . . . 14 . HN parsed_2l91 1
10 1 1 . . . . . . . . . 16 . HN parsed_2l91 1
10 1 2 . . . . . . . . . 14 . HN parsed_2l91 1
11 1 1 . . . . . . . . . 16 . HN parsed_2l91 1
11 1 2 . . . . . . . . . 18 . HN parsed_2l91 1
12 1 1 . . . . . . . . . 16 . HN parsed_2l91 1
12 1 2 . . . . . . . . . 17 . HN parsed_2l91 1
13 1 1 . . . . . . . . . 17 . HN parsed_2l91 1
13 1 2 . . . . . . . . . 18 . HN parsed_2l91 1
14 1 1 . . . . . . . . . 19 . HN parsed_2l91 1
14 1 2 . . . . . . . . . 18 . HN parsed_2l91 1
15 1 1 . . . . . . . . . 20 . HN parsed_2l91 1
15 1 2 . . . . . . . . . 18 . HN parsed_2l91 1
16 1 1 . . . . . . . . . 20 . HN parsed_2l91 1
16 1 2 . . . . . . . . . 19 . HN parsed_2l91 1
17 1 1 . . . . . . . . . 21 . HN parsed_2l91 1
17 1 2 . . . . . . . . . 18 . HN parsed_2l91 1
18 1 1 . . . . . . . . . 24 . HN parsed_2l91 1
18 1 2 . . . . . . . . . 26 . HN parsed_2l91 1
19 1 1 . . . . . . . . . 25 . HN parsed_2l91 1
19 1 2 . . . . . . . . . 28 . HN parsed_2l91 1
20 1 1 . . . . . . . . . 26 . HN parsed_2l91 1
20 1 2 . . . . . . . . . 25 . HN parsed_2l91 1
21 1 1 . . . . . . . . . 26 . HN parsed_2l91 1
21 1 2 . . . . . . . . . 28 . HN parsed_2l91 1
22 1 1 . . . . . . . . . 29 . HN parsed_2l91 1
22 1 2 . . . . . . . . . 28 . HN parsed_2l91 1
23 1 1 . . . . . . . . . 30 . HN parsed_2l91 1
23 1 2 . . . . . . . . . 29 . HN parsed_2l91 1
24 1 1 . . . . . . . . . 30 . HN parsed_2l91 1
24 1 2 . . . . . . . . . 28 . HN parsed_2l91 1
25 1 1 . . . . . . . . . 31 . HN parsed_2l91 1
25 1 2 . . . . . . . . . 30 . HN parsed_2l91 1
26 1 1 . . . . . . . . . 31 . HN parsed_2l91 1
26 1 2 . . . . . . . . . 28 . HN parsed_2l91 1
27 1 1 . . . . . . . . . 32 . HN parsed_2l91 1
27 1 2 . . . . . . . . . 31 . HN parsed_2l91 1
28 1 1 . . . . . . . . . 32 . HN parsed_2l91 1
28 1 2 . . . . . . . . . 28 . HN parsed_2l91 1
29 1 1 . . . . . . . . . 33 . HN parsed_2l91 1
29 1 2 . . . . . . . . . 37 . HN parsed_2l91 1
30 1 1 . . . . . . . . . 33 . HN parsed_2l91 1
30 1 2 . . . . . . . . . 36 . HN parsed_2l91 1
31 1 1 . . . . . . . . . 33 . HN parsed_2l91 1
31 1 2 . . . . . . . . . 34 . HN parsed_2l91 1
32 1 1 . . . . . . . . . 34 . HN parsed_2l91 1
32 1 2 . . . . . . . . . 37 . HN parsed_2l91 1
33 1 1 . . . . . . . . . 35 . HN parsed_2l91 1
33 1 2 . . . . . . . . . 37 . HN parsed_2l91 1
34 1 1 . . . . . . . . . 35 . HN parsed_2l91 1
34 1 2 . . . . . . . . . 34 . HN parsed_2l91 1
35 1 1 . . . . . . . . . 35 . HN parsed_2l91 1
35 1 2 . . . . . . . . . 36 . HN parsed_2l91 1
36 1 1 . . . . . . . . . 36 . HN parsed_2l91 1
36 1 2 . . . . . . . . . 34 . HN parsed_2l91 1
37 1 1 . . . . . . . . . 36 . HN parsed_2l91 1
37 1 2 . . . . . . . . . 37 . HN parsed_2l91 1
38 1 1 . . . . . . . . . 36 . HN parsed_2l91 1
38 1 2 . . . . . . . . . 32 . HN parsed_2l91 1
39 1 1 . . . . . . . . . 38 . HN parsed_2l91 1
39 1 2 . . . . . . . . . 37 . HN parsed_2l91 1
40 1 1 . . . . . . . . . 38 . HN parsed_2l91 1
40 1 2 . . . . . . . . . 36 . HN parsed_2l91 1
41 1 1 . . . . . . . . . 14 . HN parsed_2l91 1
41 1 2 . . . . . . . . . 15 . HG parsed_2l91 1
42 1 1 . . . . . . . . . 16 . HN parsed_2l91 1
42 1 2 . . . . . . . . . 15 . HG parsed_2l91 1
43 1 1 . . . . . . . . . 17 . HN parsed_2l91 1
43 1 2 . . . . . . . . . 15 . HG parsed_2l91 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 . . . . . 3.0 1.8 3.5 parsed_2l91 1
2 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
3 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
4 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
5 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
6 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
7 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
8 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
9 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
10 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
11 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
12 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
13 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
14 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
15 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
16 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
17 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
18 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
19 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
20 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
21 1 . . . . . 4.0 1.8 6.0 parsed_2l91 1
22 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
23 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
24 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
25 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
26 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
27 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
28 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
29 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
30 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
31 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
32 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
33 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
34 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
35 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
36 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
37 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
38 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
39 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
40 1 . . . . . 4.0 1.8 5.0 parsed_2l91 1
41 1 . . . . . 3.0 1.8 3.5 parsed_2l91 1
42 1 . . . . . 2.5 1.8 2.9 parsed_2l91 1
43 1 . . . . . 4.0 1.8 5.0 parsed_2l91 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 "HN-HN, HN-HE1 TRP NOEs" 1 1 1 25 parsed_2l91 1
2 "I 1 3.3" 3 78 3 87 parsed_2l91 1
3 "I 1 3.9" 4 78 4 87 parsed_2l91 1
4 "L 1 2.6" 5 78 5 87 parsed_2l91 1
5 "V 1 2.9" 6 78 6 87 parsed_2l91 1
6 "V 1 3.4" 7 78 7 87 parsed_2l91 1
7 "V 1 2.9" 8 78 8 87 parsed_2l91 1
8 "L 1 3.6" 9 78 9 87 parsed_2l91 1
9 "S 1 3.0" 10 78 10 87 parsed_2l91 1
10 "S 1 2.8" 11 78 11 87 parsed_2l91 1
11 "V 1 3.2" 12 78 12 87 parsed_2l91 1
12 "V 1 3.3" 13 78 13 87 parsed_2l91 1
13 "V 1 1.9" 14 78 14 87 parsed_2l91 1
14 "M 1 2.9" 15 78 15 87 parsed_2l91 1
15 "A 1 2.9" 16 78 16 87 parsed_2l91 1
16 "I 1 3.8" 17 78 17 87 parsed_2l91 1
17 "I 1 2.3" 18 78 18 87 parsed_2l91 1
18 "L 1 4.7" 19 78 19 87 parsed_2l91 1
19 "G 1 3.0" 20 78 20 87 parsed_2l91 1
20 "L 1 5.0" 21 78 21 87 parsed_2l91 1
21 "A 1 2.6" 22 78 22 87 parsed_2l91 1
22 "A 1 5.5" 23 78 23 87 parsed_2l91 1
23 "L 1 3.1" 24 78 24 87 parsed_2l91 1
24 "I 1 2.7" 25 78 25 87 parsed_2l91 1
25 "I 1 4.0" 26 78 26 87 parsed_2l91 1
26 "W 1 2.5" 27 78 27 87 parsed_2l91 1
27 "W 1 4.2" 28 78 28 87 parsed_2l91 1
28 "A 1 2.2" 29 78 29 87 parsed_2l91 1
29 "A 1 4.5" 30 78 30 87 parsed_2l91 1
30 "L 1 4.2" 31 78 31 87 parsed_2l91 1
31 "L 1 3.7" 32 78 32 87 parsed_2l91 1
32 "L 1 2.2" 33 78 33 87 parsed_2l91 1
33 "L 1 3.9" 34 78 34 87 parsed_2l91 1
34 "I 1 3.4" 35 78 35 87 parsed_2l91 1
35 "I 1 2.7" 36 78 36 87 parsed_2l91 1
36 "I 1 2.8" 37 78 37 87 parsed_2l91 1
37 "T 1 3.6" 38 78 38 87 parsed_2l91 1
38 "T 1 2.8" 39 78 39 87 parsed_2l91 1
39 "T 1 3.9" 40 78 40 87 parsed_2l91 1
40 "H 1 2.3" 41 78 41 87 parsed_2l91 1
41
;
H 1 3.4 modified
intraresidual (i+0): 0
sequential (i+1): 22
short-range (i+2): 15
medium-range (i+3): 8
long-range (> i+3): 3
non methyl side-chains
;
42 78 51 26 parsed_2l91 1
42 "L 1 3.1" 53 78 53 87 parsed_2l91 1
43 "V 1 2.9" 54 78 54 87 parsed_2l91 1
44
;
M 1 3.8
intraresidual (i+0): 0
sequential (i+1): 2
short-range (i+2): 1
medium-range (i+3): 0
long-range (> i+3): 0
;
55 78 61 26 parsed_2l91 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2l91
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "hydrogen bond"
_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_2l91 2
2 1 . . . parsed_2l91 2
3 1 . . . parsed_2l91 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 . . . . . . . . . 15 . HG parsed_2l91 2
1 1 2 . . . . . . . . . 11 . O parsed_2l91 2
2 1 1 . . . . . . . . . 36 . HG1 parsed_2l91 2
2 1 2 . . . . . . . . . 32 . O parsed_2l91 2
3 1 1 . . . . . . . . . 38 . HD1 parsed_2l91 2
3 1 2 . . . . . . . . . 34 . O parsed_2l91 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 . . . . . 1.8 1.6 2.4 parsed_2l91 2
2 1 . . . . . 1.8 1.6 2.4 parsed_2l91 2
3 1 . . . . . 1.8 1.6 2.4 parsed_2l91 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, empirical" 1 1 1 19 parsed_2l91 2
2 "i-i-4 implemented Ser H-bond" 3 76 3 106 parsed_2l91 2
3 "i-i-4 implemented H-bond" 4 76 4 102 parsed_2l91 2
4 "i-i-4 implemented H-bond" 5 76 5 102 parsed_2l91 2
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2l91
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.0 -54.0 . . 3 . c . 4 . n . 4 . ca . 4 . c parsed_2l91 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135.0 171.0 . . 4 . n . 4 . ca . 4 . c . 5 . n parsed_2l91 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.3 -53.9 . . 8 . c . 9 . n . 9 . ca . 9 . c parsed_2l91 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.8 -34.0 . . 9 . n . 9 . ca . 9 . c . 10 . n parsed_2l91 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.3 -53.3 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_2l91 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.8 -32.8 . . 10 . n . 10 . ca . 10 . c . 11 . n parsed_2l91 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.7 -54.9 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_2l91 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.6 -33.4 . . 11 . n . 11 . ca . 11 . c . 12 . n parsed_2l91 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.1 -55.9 . . 11 . c . 12 . n . 12 . ca . 12 . c parsed_2l91 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.3 -37.5 . . 12 . n . 12 . ca . 12 . c . 13 . n parsed_2l91 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.1 -50.9 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_2l91 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.5 -32.5 . . 13 . n . 13 . ca . 13 . c . 14 . n parsed_2l91 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.3 -53.7 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_2l91 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.4 -29.8 . . 14 . n . 14 . ca . 14 . c . 15 . n parsed_2l91 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.3 -53.7 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_2l91 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.6 -33.6 . . 15 . n . 15 . ca . 15 . c . 16 . n parsed_2l91 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.4 -54.8 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_2l91 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.2 -22.0 . . 16 . n . 16 . ca . 16 . c . 17 . n parsed_2l91 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79.1 -47.3 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_2l91 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.3 -15.9 . . 17 . n . 17 . ca . 17 . c . 18 . n parsed_2l91 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.4 -56.2 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_2l91 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.1 -16.5 . . 18 . n . 18 . ca . 18 . c . 19 . n parsed_2l91 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.6 -41.8 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_2l91 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.2 -26.4 . . 19 . n . 19 . ca . 19 . c . 20 . n parsed_2l91 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.9 -55.7 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_2l91 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.3 -21.5 . . 20 . n . 20 . ca . 20 . c . 21 . n parsed_2l91 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.3 -46.3 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_2l91 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.6 -33.6 . . 21 . n . 21 . ca . 21 . c . 22 . n parsed_2l91 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.5 -43.9 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_2l91 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.1 -23.7 . . 22 . n . 22 . ca . 22 . c . 23 . n parsed_2l91 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.2 -56.4 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_2l91 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.7 -4.7 . . 23 . n . 23 . ca . 23 . c . 24 . n parsed_2l91 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -46.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_2l91 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.0 0.0 . . 24 . n . 24 . ca . 24 . c . 25 . n parsed_2l91 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.6 -49.8 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_2l91 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.9 -7.9 . . 25 . n . 25 . ca . 25 . c . 26 . n parsed_2l91 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.4 -37.6 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_2l91 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.6 -43.0 . . 26 . n . 26 . ca . 26 . c . 27 . n parsed_2l91 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.5 -50.1 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_2l91 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.3 -1.5 . . 27 . n . 27 . ca . 27 . c . 28 . n parsed_2l91 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.9 -44.3 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_2l91 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.1 -16.7 . . 28 . n . 28 . ca . 28 . c . 29 . n parsed_2l91 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79.6 -47.2 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_2l91 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.2 -17.4 . . 29 . n . 29 . ca . 29 . c . 30 . n parsed_2l91 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.1 -49.1 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_2l91 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.7 -32.7 . . 30 . n . 30 . ca . 30 . c . 31 . n parsed_2l91 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -47.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_2l91 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.5 -33.9 . . 31 . n . 31 . ca . 31 . c . 32 . n parsed_2l91 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.1 -46.5 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_2l91 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.0 -31.0 . . 32 . n . 32 . ca . 32 . c . 33 . n parsed_2l91 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.5 -56.7 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_2l91 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.3 -30.3 . . 33 . n . 33 . ca . 33 . c . 34 . n parsed_2l91 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.4 -49.8 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_2l91 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.9 -32.5 . . 34 . n . 34 . ca . 34 . c . 35 . n parsed_2l91 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.7 -53.3 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_2l91 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.3 -20.1 . . 35 . n . 35 . ca . 35 . c . 36 . n parsed_2l91 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.2 -48.8 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_2l91 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.9 -25.9 . . 36 . n . 36 . ca . 36 . c . 37 . n parsed_2l91 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.7 -47.5 . . 36 . c . 37 . n . 37 . ca . 37 . c parsed_2l91 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.2 -23.4 . . 37 . n . 37 . ca . 37 . c . 38 . n parsed_2l91 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -55.6 . . 37 . c . 38 . n . 38 . ca . 38 . c parsed_2l91 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.0 2.8 . . 38 . n . 38 . ca . 38 . c . 39 . n parsed_2l91 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 10 . N . 10 . CA . 10 . CB . 10 . CG parsed_2l91 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 14 . N . 14 . CA . 14 . CB . 14 . CG parsed_2l91 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_2l91 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 28 . N . 28 . CA . 28 . CB . 28 . CG parsed_2l91 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 29 . N . 29 . CA . 29 . CB . 29 . CG parsed_2l91 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 210.000 . . 31 . N . 31 . CA . 31 . CB . 31 . CG parsed_2l91 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 34 . N . 34 . CA . 34 . CB . 34 . CG parsed_2l91 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 37 . N . 37 . CA . 37 . CB . 37 . CG1 parsed_2l91 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 "talos+ predictions; 2 stddev" 1 1 1 31 parsed_2l91 1
2 "experimental chi1" 159 1 159 20 parsed_2l91 1
stop_
save_
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