NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
43594 |
2b3a   |
6894 | cing | 2-parsed | STAR | distance | hydrogen bond | simple | 50 |
data_2b3a_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2b3a
_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_2b3a 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2b3a
_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 2b3a "Master copy" parsed_2b3a
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2b3a
_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 2b3a.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2b3a 1
1 2b3a.mr . . XPLOR/CNS 2 distance NOE simple 1550 parsed_2b3a 1
1 2b3a.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 104 parsed_2b3a 1
1 2b3a.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 50 parsed_2b3a 1
1 2b3a.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2b3a 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2b3a
_Distance_constraint_list.ID 1
_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_2b3a 1
2 1 . . . parsed_2b3a 1
3 1 . . . parsed_2b3a 1
4 1 . . . parsed_2b3a 1
5 1 . . . parsed_2b3a 1
6 1 . . . parsed_2b3a 1
7 1 . . . parsed_2b3a 1
8 1 . . . parsed_2b3a 1
9 1 . . . parsed_2b3a 1
10 1 . . . parsed_2b3a 1
11 1 . . . parsed_2b3a 1
12 1 . . . parsed_2b3a 1
13 1 . . . parsed_2b3a 1
14 1 . . . parsed_2b3a 1
15 1 . . . parsed_2b3a 1
16 1 . . . parsed_2b3a 1
17 1 . . . parsed_2b3a 1
18 1 . . . parsed_2b3a 1
19 1 . . . parsed_2b3a 1
20 1 . . . parsed_2b3a 1
21 1 . . . parsed_2b3a 1
22 1 . . . parsed_2b3a 1
23 1 . . . parsed_2b3a 1
24 1 . . . parsed_2b3a 1
25 1 . . . parsed_2b3a 1
26 1 . . . parsed_2b3a 1
27 1 . . . parsed_2b3a 1
28 1 . . . parsed_2b3a 1
29 1 . . . parsed_2b3a 1
30 1 . . . parsed_2b3a 1
31 1 . . . parsed_2b3a 1
32 1 . . . parsed_2b3a 1
33 1 . . . parsed_2b3a 1
34 1 . . . parsed_2b3a 1
35 1 . . . parsed_2b3a 1
36 1 . . . parsed_2b3a 1
37 1 . . . parsed_2b3a 1
38 1 . . . parsed_2b3a 1
39 1 . . . parsed_2b3a 1
40 1 . . . parsed_2b3a 1
41 1 . . . parsed_2b3a 1
42 1 . . . parsed_2b3a 1
43 1 . . . parsed_2b3a 1
44 1 . . . parsed_2b3a 1
45 1 . . . parsed_2b3a 1
46 1 . . . parsed_2b3a 1
47 1 . . . parsed_2b3a 1
48 1 . . . parsed_2b3a 1
49 1 . . . parsed_2b3a 1
50 1 . . . parsed_2b3a 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 . . . . . . . . . 37 . O parsed_2b3a 1
1 1 2 . . . . . . . . . 41 . HN parsed_2b3a 1
2 1 1 . . . . . . . . . 37 . O parsed_2b3a 1
2 1 2 . . . . . . . . . 41 . N parsed_2b3a 1
3 1 1 . . . . . . . . . 38 . O parsed_2b3a 1
3 1 2 . . . . . . . . . 42 . HN parsed_2b3a 1
4 1 1 . . . . . . . . . 38 . O parsed_2b3a 1
4 1 2 . . . . . . . . . 42 . N parsed_2b3a 1
5 1 1 . . . . . . . . . 39 . O parsed_2b3a 1
5 1 2 . . . . . . . . . 43 . HN parsed_2b3a 1
6 1 1 . . . . . . . . . 39 . O parsed_2b3a 1
6 1 2 . . . . . . . . . 43 . N parsed_2b3a 1
7 1 1 . . . . . . . . . 40 . O parsed_2b3a 1
7 1 2 . . . . . . . . . 44 . HN parsed_2b3a 1
8 1 1 . . . . . . . . . 40 . O parsed_2b3a 1
8 1 2 . . . . . . . . . 44 . N parsed_2b3a 1
9 1 1 . . . . . . . . . 41 . O parsed_2b3a 1
9 1 2 . . . . . . . . . 45 . HN parsed_2b3a 1
10 1 1 . . . . . . . . . 41 . O parsed_2b3a 1
10 1 2 . . . . . . . . . 45 . N parsed_2b3a 1
11 1 1 . . . . . . . . . 42 . O parsed_2b3a 1
11 1 2 . . . . . . . . . 46 . HN parsed_2b3a 1
12 1 1 . . . . . . . . . 42 . O parsed_2b3a 1
12 1 2 . . . . . . . . . 46 . N parsed_2b3a 1
13 1 1 . . . . . . . . . 43 . O parsed_2b3a 1
13 1 2 . . . . . . . . . 47 . HN parsed_2b3a 1
14 1 1 . . . . . . . . . 43 . O parsed_2b3a 1
14 1 2 . . . . . . . . . 47 . N parsed_2b3a 1
15 1 1 . . . . . . . . . 44 . O parsed_2b3a 1
15 1 2 . . . . . . . . . 48 . HN parsed_2b3a 1
16 1 1 . . . . . . . . . 44 . O parsed_2b3a 1
16 1 2 . . . . . . . . . 48 . N parsed_2b3a 1
17 1 1 . . . . . . . . . 32 . HN parsed_2b3a 1
17 1 2 . . . . . . . . . 13 . O parsed_2b3a 1
18 1 1 . . . . . . . . . 32 . N parsed_2b3a 1
18 1 2 . . . . . . . . . 13 . O parsed_2b3a 1
19 1 1 . . . . . . . . . 15 . HN parsed_2b3a 1
19 1 2 . . . . . . . . . 30 . O parsed_2b3a 1
20 1 1 . . . . . . . . . 15 . N parsed_2b3a 1
20 1 2 . . . . . . . . . 30 . O parsed_2b3a 1
21 1 1 . . . . . . . . . 30 . HN parsed_2b3a 1
21 1 2 . . . . . . . . . 15 . O parsed_2b3a 1
22 1 1 . . . . . . . . . 30 . N parsed_2b3a 1
22 1 2 . . . . . . . . . 15 . O parsed_2b3a 1
23 1 1 . . . . . . . . . 17 . HN parsed_2b3a 1
23 1 2 . . . . . . . . . 28 . O parsed_2b3a 1
24 1 1 . . . . . . . . . 17 . N parsed_2b3a 1
24 1 2 . . . . . . . . . 28 . O parsed_2b3a 1
25 1 1 . . . . . . . . . 28 . HN parsed_2b3a 1
25 1 2 . . . . . . . . . 17 . O parsed_2b3a 1
26 1 1 . . . . . . . . . 28 . N parsed_2b3a 1
26 1 2 . . . . . . . . . 17 . O parsed_2b3a 1
27 1 1 . . . . . . . . . 16 . HN parsed_2b3a 1
27 1 2 . . . . . . . . . 89 . O parsed_2b3a 1
28 1 1 . . . . . . . . . 16 . N parsed_2b3a 1
28 1 2 . . . . . . . . . 89 . O parsed_2b3a 1
29 1 1 . . . . . . . . . 91 . HN parsed_2b3a 1
29 1 2 . . . . . . . . . 16 . O parsed_2b3a 1
30 1 1 . . . . . . . . . 91 . N parsed_2b3a 1
30 1 2 . . . . . . . . . 16 . O parsed_2b3a 1
31 1 1 . . . . . . . . . 18 . HN parsed_2b3a 1
31 1 2 . . . . . . . . . 91 . O parsed_2b3a 1
32 1 1 . . . . . . . . . 18 . N parsed_2b3a 1
32 1 2 . . . . . . . . . 91 . O parsed_2b3a 1
33 1 1 . . . . . . . . . 93 . HN parsed_2b3a 1
33 1 2 . . . . . . . . . 18 . O parsed_2b3a 1
34 1 1 . . . . . . . . . 93 . N parsed_2b3a 1
34 1 2 . . . . . . . . . 18 . O parsed_2b3a 1
35 1 1 . . . . . . . . . 90 . HN parsed_2b3a 1
35 1 2 . . . . . . . . . 64 . O parsed_2b3a 1
36 1 1 . . . . . . . . . 90 . N parsed_2b3a 1
36 1 2 . . . . . . . . . 64 . O parsed_2b3a 1
37 1 1 . . . . . . . . . 64 . HN parsed_2b3a 1
37 1 2 . . . . . . . . . 90 . O parsed_2b3a 1
38 1 1 . . . . . . . . . 64 . N parsed_2b3a 1
38 1 2 . . . . . . . . . 90 . O parsed_2b3a 1
39 1 1 . . . . . . . . . 92 . HN parsed_2b3a 1
39 1 2 . . . . . . . . . 62 . O parsed_2b3a 1
40 1 1 . . . . . . . . . 92 . N parsed_2b3a 1
40 1 2 . . . . . . . . . 62 . O parsed_2b3a 1
41 1 1 . . . . . . . . . 62 . HN parsed_2b3a 1
41 1 2 . . . . . . . . . 92 . O parsed_2b3a 1
42 1 1 . . . . . . . . . 62 . N parsed_2b3a 1
42 1 2 . . . . . . . . . 92 . O parsed_2b3a 1
43 1 1 . . . . . . . . . 94 . HN parsed_2b3a 1
43 1 2 . . . . . . . . . 60 . O parsed_2b3a 1
44 1 1 . . . . . . . . . 94 . N parsed_2b3a 1
44 1 2 . . . . . . . . . 60 . O parsed_2b3a 1
45 1 1 . . . . . . . . . 60 . HN parsed_2b3a 1
45 1 2 . . . . . . . . . 94 . O parsed_2b3a 1
46 1 1 . . . . . . . . . 60 . N parsed_2b3a 1
46 1 2 . . . . . . . . . 94 . O parsed_2b3a 1
47 1 1 . . . . . . . . . 71 . HN parsed_2b3a 1
47 1 2 . . . . . . . . . 63 . O parsed_2b3a 1
48 1 1 . . . . . . . . . 71 . N parsed_2b3a 1
48 1 2 . . . . . . . . . 63 . O parsed_2b3a 1
49 1 1 . . . . . . . . . 63 . HN parsed_2b3a 1
49 1 2 . . . . . . . . . 71 . O parsed_2b3a 1
50 1 1 . . . . . . . . . 63 . N parsed_2b3a 1
50 1 2 . . . . . . . . . 71 . O parsed_2b3a 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 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
2 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
3 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
4 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
5 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
6 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
7 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
8 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
9 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
10 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
11 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
12 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
13 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
14 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
15 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
16 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
17 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
18 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
19 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
20 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
21 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
22 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
23 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
24 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
25 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
26 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
27 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
28 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
29 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
30 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
31 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
32 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
33 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
34 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
35 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
36 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
37 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
38 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
39 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
40 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
41 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
42 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
43 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
44 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
45 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
46 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
47 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
48 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 1
49 1 . . . . . 1.9 1.6 2.3 parsed_2b3a 1
50 1 . . . . . 2.9 2.3 3.2 parsed_2b3a 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
;
Determination of H-bonds from H --> D exchange experiments
for RalGEF-RBD Dataset: RALN812 2 to 74
1st, 2nd, 3rd value: equilibrium value, - error, + error
pseudo H-bonds in a-helical regions: N-H --> O=C 1.6 - 2.3 A ,
N --> O=C 2.5 - 3.2 A.
pseudo H-bonds in b-pleated regions: N-H --> O=C 1.6 - 2.3 A ,
N --> O=C 2.5 - 3.2 A.
Matthias, 02.02.98
Empfehlung von M.Nilges: H-O 1.7 - 2.2; N-O 2.7 - 3.2
Modifiziert von Wolfram 18.2.05
;
1 1 10 41 parsed_2b3a 1
2
;
Helix a1 raus wolfram
assign (resid 37 and name O ) (resid 40 and name HN ) 1.9 0.3 0.4
assign (resid 37 and name O ) (resid 40 and name N ) 2.9 0.6 0.3
;
12 1 14 75 parsed_2b3a 1
3
;
Helix a2 (3 10 Helix ?)
assign (resid 76 and name O ) (resid 79 and name HN ) 1.9 0.3 0.4
assign (resid 76 and name O ) (resid 79 and name N ) 2.9 0.6 0.3
assign (resid 77 and name O ) (resid 80 and name HN ) 1.9 0.3 0.4
assign (resid 77 and name O ) (resid 80 and name N ) 2.9 0.6 0.3
Faltblatt-Region b4 || b3 || b5 || b1 || b2
b1 || b2
;
40 1 49 11 parsed_2b3a 1
4 "b1 || b5" 65 1 65 11 parsed_2b3a 1
5 "b3 || b5" 78 1 78 11 parsed_2b3a 1
6
;
b3 || b4
assign (resid 65 and name HN ) (resid 69 and name O ) 1.9 0.3 0.4
assign (resid 65 and name N ) (resid 69 and name O ) 2.9 0.6 0.3
;
97 1 99 74 parsed_2b3a 1
7
;
assign (resid 73 and name HN ) (resid 61 and name O ) 1.9 0.3 0.4
assign (resid 73 and name N ) (resid 61 and name O ) 2.9 0.6 0.3
assign (resid 61 and name HN ) (resid 73 and name O ) 1.9 0.3 0.4
assign (resid 61 and name N ) (resid 73 and name O ) 2.9 0.6 0.3
Turns etc.
assign (resid 59 and name HN ) (resid 75 and name OE2 ) 2.1 0.3 0.4
assign (resid 59 and name N ) (resid 75 and name OE2 ) 3.1 0.6 0.3
assign (resid 36 and name HN ) (resid 33 and name O ) 2.3 0.3 0.4
assign (resid 36 and name N ) (resid 33 and name O ) 3.3 0.6 0.3
Rest
assign (resid 33 and name HN ) (resid and name O ) 1.9 0.3 0.4
assign (resid 33 and name N ) (resid and name O ) 2.9 0.6 0.3
;
107 1 123 75 parsed_2b3a 1
stop_
save_
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