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 |
|
|
561653 |
2m02   |
17937 | cing | 2-parsed | STAR | distance | NOE | simple | 28 |
data_2m02_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2m02
_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_2m02 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2m02
_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 2m02 "Master copy" parsed_2m02
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2m02
_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 2m02.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2m02 1
1 2m02.mr . . XPLOR/CNS 2 distance NOE simple 28 parsed_2m02 1
1 2m02.mr . . XPLOR/CNS 3 distance NOE ambi 0 parsed_2m02 1
1 2m02.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2m02 1
1 2m02.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 0 parsed_2m02 1
1 2m02.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2m02 1
stop_
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2m02
_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_2m02 1
2 1 . . . parsed_2m02 1
3 1 . . . parsed_2m02 1
4 1 . . . parsed_2m02 1
5 1 2 . OR parsed_2m02 1
5 2 . 3 . parsed_2m02 1
5 3 . . . parsed_2m02 1
6 1 2 . OR parsed_2m02 1
6 2 . 3 . parsed_2m02 1
6 3 . . . parsed_2m02 1
7 1 . . . parsed_2m02 1
8 1 . . . parsed_2m02 1
9 1 . . . parsed_2m02 1
10 1 . . . parsed_2m02 1
11 1 . . . parsed_2m02 1
12 1 . . . parsed_2m02 1
13 1 . . . parsed_2m02 1
14 1 . . . parsed_2m02 1
15 1 . . . parsed_2m02 1
16 1 . . . parsed_2m02 1
17 1 . . . parsed_2m02 1
18 1 . . . parsed_2m02 1
19 1 . . . parsed_2m02 1
20 1 . . . parsed_2m02 1
21 1 . . . parsed_2m02 1
22 1 . . . parsed_2m02 1
23 1 . . . parsed_2m02 1
24 1 . . . parsed_2m02 1
25 1 . . . parsed_2m02 1
26 1 . . . parsed_2m02 1
27 1 . . . parsed_2m02 1
28 1 . . . parsed_2m02 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 . . . . . . . . . 3 . ca parsed_2m02 1
1 1 2 . . . . . . . . . 3 . cb parsed_2m02 1
2 1 1 . . . . . . . . . 3 . cb parsed_2m02 1
2 1 2 . . . . . . . . . 3 . ca parsed_2m02 1
3 1 1 . . . . . . . . . 7 . ca parsed_2m02 1
3 1 2 . . . . . . . . . 7 . cb parsed_2m02 1
4 1 1 . . . . . . . . . 7 . cb parsed_2m02 1
4 1 2 . . . . . . . . . 7 . ca parsed_2m02 1
5 2 1 . . . . . . . . . 9 . ca parsed_2m02 1
5 2 2 . . . . . . . . . 9 . cb parsed_2m02 1
5 3 1 . . . . . . . . . 70 . ca parsed_2m02 1
5 3 2 . . . . . . . . . 70 . cb parsed_2m02 1
6 2 1 . . . . . . . . . 9 . cb parsed_2m02 1
6 2 2 . . . . . . . . . 9 . ca parsed_2m02 1
6 3 1 . . . . . . . . . 70 . cb parsed_2m02 1
6 3 2 . . . . . . . . . 70 . ca parsed_2m02 1
7 1 1 . . . . . . . . . 10 . ca parsed_2m02 1
7 1 2 . . . . . . . . . 10 . cb parsed_2m02 1
8 1 1 . . . . . . . . . 10 . cb parsed_2m02 1
8 1 2 . . . . . . . . . 10 . ca parsed_2m02 1
9 1 1 . . . . . . . . . 17 . c parsed_2m02 1
9 1 2 . . . . . . . . . 17 . cb parsed_2m02 1
10 1 1 . . . . . . . . . 17 . cb parsed_2m02 1
10 1 2 . . . . . . . . . 17 . c parsed_2m02 1
11 1 1 . . . . . . . . . 18 . c parsed_2m02 1
11 1 2 . . . . . . . . . 18 . cb parsed_2m02 1
12 1 1 . . . . . . . . . 18 . ca parsed_2m02 1
12 1 2 . . . . . . . . . 17 . c parsed_2m02 1
13 1 1 . . . . . . . . . 18 . ca parsed_2m02 1
13 1 2 . . . . . . . . . 18 . cb parsed_2m02 1
14 1 1 . . . . . . . . . 18 . cb parsed_2m02 1
14 1 2 . . . . . . . . . 18 . c parsed_2m02 1
15 1 1 . . . . . . . . . 18 . cb parsed_2m02 1
15 1 2 . . . . . . . . . 18 . ca parsed_2m02 1
16 1 1 . . . . . . . . . 18 . cb parsed_2m02 1
16 1 2 . . . . . . . . . 18 . cg1 parsed_2m02 1
17 1 1 . . . . . . . . . 18 . cg1 parsed_2m02 1
17 1 2 . . . . . . . . . 18 . cb parsed_2m02 1
18 1 1 . . . . . . . . . 20 . ca parsed_2m02 1
18 1 2 . . . . . . . . . 20 . cg parsed_2m02 1
19 1 1 . . . . . . . . . 20 . cb parsed_2m02 1
19 1 2 . . . . . . . . . 20 . ca parsed_2m02 1
20 1 1 . . . . . . . . . 20 . cg parsed_2m02 1
20 1 2 . . . . . . . . . 20 . ca parsed_2m02 1
21 1 1 . . . . . . . . . 21 . ca parsed_2m02 1
21 1 2 . . . . . . . . . 21 . c parsed_2m02 1
22 1 1 . . . . . . . . . 21 . ca parsed_2m02 1
22 1 2 . . . . . . . . . 21 . cb parsed_2m02 1
23 1 1 . . . . . . . . . 21 . ca parsed_2m02 1
23 1 2 . . . . . . . . . 21 . cg1 parsed_2m02 1
24 1 1 . . . . . . . . . 21 . cb parsed_2m02 1
24 1 2 . . . . . . . . . 21 . ca parsed_2m02 1
25 1 1 . . . . . . . . . 21 . cg1 parsed_2m02 1
25 1 2 . . . . . . . . . 21 . ca parsed_2m02 1
26 1 1 . . . . . . . . . 25 . c parsed_2m02 1
26 1 2 . . . . . . . . . 25 . cb parsed_2m02 1
27 1 1 . . . . . . . . . 25 . c parsed_2m02 1
27 1 2 . . . . . . . . . 25 . cg parsed_2m02 1
28 1 1 . . . . . . . . . 25 . cb parsed_2m02 1
28 1 2 . . . . . . . . . 25 . c parsed_2m02 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 . . . . . 2.125 1.000 3.250 parsed_2m02 1
2 1 . . . . . 2.125 1.000 3.250 parsed_2m02 1
3 1 . . . . . 2.125 1.000 3.250 parsed_2m02 1
4 1 . . . . . 2.125 1.000 3.250 parsed_2m02 1
5 2 . . . . . 2.125 1.000 3.250 parsed_2m02 1
5 3 . . . . . 2.125 1.000 3.250 parsed_2m02 1
6 2 . . . . . 2.125 1.000 3.250 parsed_2m02 1
6 3 . . . . . 2.125 1.000 3.250 parsed_2m02 1
7 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
8 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
9 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
10 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
11 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
12 1 . . . . . 3.3 1.0 5.6 parsed_2m02 1
13 1 . . . . . 2.125 1.000 3.250 parsed_2m02 1
14 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
15 1 . . . . . 2.125 1.000 3.250 parsed_2m02 1
16 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
17 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
18 1 . . . . . 3.3 1.0 5.6 parsed_2m02 1
19 1 . . . . . 3.3 1.0 5.6 parsed_2m02 1
20 1 . . . . . 3.3 1.0 5.6 parsed_2m02 1
21 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
22 1 . . . . . 2.125 1.000 3.250 parsed_2m02 1
23 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
24 1 . . . . . 2.125 1.000 3.250 parsed_2m02 1
25 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
26 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
27 1 . . . . . 2.75 1.00 4.50 parsed_2m02 1
28 1 . . . . . 2.75 1.00 4.50 parsed_2m02 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
;
Every residue number in the assign sentence is 26 smaller than real residue number. Because the residue 27 is the first residue that we can assign in 13C-13C DARR or R2 spectra for U-13C, 2-13C, or 1,3-13C labeled CAP-Gly samples, we took residue 27 as the first residue in the structure calculation and every residue number is shifted by 26 in the constraints file.
File:2-labeled_CAP-Gly_50ms.list resid1 resid2
;
1 1 4 68 parsed_2m02 1
2 "V29CA-CB strong intra" 6 71 6 98 parsed_2m02 1
3 "V29CB-CA strong intra" 7 72 7 98 parsed_2m02 1
4 "V33CA-CB strong intra" 8 71 8 98 parsed_2m02 1
5 "V35/96CA-CB strong intra" 10 72 10 97 parsed_2m02 1
6 "V33CA-CB strong intra" 9 72 9 98 parsed_2m02 1
7 "V35/96CB-CA strong intra" 12 72 12 97 parsed_2m02 1
8 "I36CA-CB med intra" 14 71 14 94 parsed_2m02 1
9 "I36CB-CA med intra" 15 71 15 94 parsed_2m02 1
10 "T43C-CB med intra" 17 70 17 92 parsed_2m02 1
11 "T43CB-C med intra" 18 70 18 92 parsed_2m02 1
12 "V44C-CB med intra" 20 69 20 92 parsed_2m02 1
13 "V44CA-T43C weak sqntl" 21 66 21 93 parsed_2m02 1
14 "V44CA-CB strong intra" 22 73 22 100 parsed_2m02 1
15 "V44CB-C weak intra" 23 70 23 93 parsed_2m02 1
16 "V44CB-CA strong intra" 24 74 24 100 parsed_2m02 1
17 "V44CB-CG med intra" 25 71 25 94 parsed_2m02 1
18 "V44Cg-CB med intra" 26 71 26 95 parsed_2m02 1
19 "Y46CA-CG weak intra" 28 68 28 92 parsed_2m02 1
20 "Y46CB-CA weak intra" 29 68 29 92 parsed_2m02 1
21 "Y46CG-CA weak intra" 30 68 30 92 parsed_2m02 1
22 "V47CA-C med intra" 32 69 32 92 parsed_2m02 1
23 "V47CA-CB strong intra" 33 73 33 100 parsed_2m02 1
24 "V47CA-CG1 med intra" 34 71 34 96 parsed_2m02 1
25 "V47CB-CA strong intra" 35 73 35 100 parsed_2m02 1
26 "V47CG1-CA med intra" 36 71 36 96 parsed_2m02 1
27 "L51C-CB med intra" 37 70 37 92 parsed_2m02 1
28 "L51C-CG med intra" 38 70 38 92 parsed_2m02 1
29 "L51CB-C med intra" 40 70 40 92 parsed_2m02 1
stop_
save_
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