NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
41405 |
1x2z   |
cing | 2-parsed | STAR | dipolar coupling | 56 |
data_1x2z_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1x2z
_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_1x2z 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1x2z
_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 1x2z "Master copy" parsed_1x2z
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1x2z
_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 1x2z.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1x2z 1
1 1x2z.mr . . XPLOR/CNS 2 distance NOE simple 144 parsed_1x2z 1
1 1x2z.mr . . XPLOR/CNS 3 "dipolar coupling" "Not applicable" "Not applicable" 56 parsed_1x2z 1
1 1x2z.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1x2z 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_3
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_1x2z
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 3
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . 10.642 . . . . . 1 . C8 . 1 . H8 parsed_1x2z 1
2 . . . . . . . . . . . . . . . . 3.366 . . . . . 2 . C8 . 2 . H8 parsed_1x2z 1
3 . . . . . . . . . . . . . . . . 2.752 . . . . . 3 . C6 . 3 . H6 parsed_1x2z 1
4 . . . . . . . . . . . . . . . . 2.869 . . . . . 5 . C8 . 5 . H8 parsed_1x2z 1
5 . . . . . . . . . . . . . . . . 8.002 . . . . . 6 . C6 . 6 . H6 parsed_1x2z 1
6 . . . . . . . . . . . . . . . . 2.869 . . . . . 7 . C8 . 7 . H8 parsed_1x2z 1
7 . . . . . . . . . . . . . . . . 8.521 . . . . . 8 . C6 . 8 . H6 parsed_1x2z 1
8 . . . . . . . . . . . . . . . . 6.656 . . . . . 9 . C8 . 9 . H8 parsed_1x2z 1
9 . . . . . . . . . . . . . . . . 4.485 . . . . . 10 . C8 . 10 . H8 parsed_1x2z 1
10 . . . . . . . . . . . . . . . . 1.409 . . . . . 11 . C6 . 11 . H6 parsed_1x2z 1
11 . . . . . . . . . . . . . . . . 10.642 . . . . . 13 . C8 . 13 . H8 parsed_1x2z 1
12 . . . . . . . . . . . . . . . . 3.366 . . . . . 14 . C8 . 14 . H8 parsed_1x2z 1
13 . . . . . . . . . . . . . . . . 2.752 . . . . . 15 . C6 . 15 . H6 parsed_1x2z 1
14 . . . . . . . . . . . . . . . . 2.869 . . . . . 17 . C8 . 17 . H8 parsed_1x2z 1
15 . . . . . . . . . . . . . . . . 8.002 . . . . . 18 . C6 . 18 . H6 parsed_1x2z 1
16 . . . . . . . . . . . . . . . . 2.869 . . . . . 19 . C8 . 19 . H8 parsed_1x2z 1
17 . . . . . . . . . . . . . . . . 8.521 . . . . . 20 . C6 . 20 . H6 parsed_1x2z 1
18 . . . . . . . . . . . . . . . . 6.656 . . . . . 21 . C8 . 21 . H8 parsed_1x2z 1
19 . . . . . . . . . . . . . . . . 4.485 . . . . . 22 . C8 . 22 . H8 parsed_1x2z 1
20 . . . . . . . . . . . . . . . . 1.409 . . . . . 23 . C6 . 23 . H6 parsed_1x2z 1
21 . . . . . . . . . . . . . . . . 3.850 . . . . . 1 . C1' . 1 . H1' parsed_1x2z 1
22 . . . . . . . . . . . . . . . . 7.265 . . . . . 2 . C1' . 2 . H1' parsed_1x2z 1
23 . . . . . . . . . . . . . . . . 6.291 . . . . . 5 . C1' . 5 . H1' parsed_1x2z 1
24 . . . . . . . . . . . . . . . . 7.790 . . . . . 7 . C1' . 7 . H1' parsed_1x2z 1
25 . . . . . . . . . . . . . . . . 8.089 . . . . . 8 . C1' . 8 . H1' parsed_1x2z 1
26 . . . . . . . . . . . . . . . . 5.758 . . . . . 10 . C1' . 10 . H1' parsed_1x2z 1
27 . . . . . . . . . . . . . . . . 4.284 . . . . . 11 . C1' . 11 . H1' parsed_1x2z 1
28 . . . . . . . . . . . . . . . . -1.739 . . . . . 12 . C1' . 12 . H1' parsed_1x2z 1
29 . . . . . . . . . . . . . . . . 3.850 . . . . . 13 . C1' . 13 . H1' parsed_1x2z 1
30 . . . . . . . . . . . . . . . . 7.265 . . . . . 14 . C1' . 14 . H1' parsed_1x2z 1
31 . . . . . . . . . . . . . . . . 6.291 . . . . . 17 . C1' . 17 . H1' parsed_1x2z 1
32 . . . . . . . . . . . . . . . . 7.790 . . . . . 19 . C1' . 19 . H1' parsed_1x2z 1
33 . . . . . . . . . . . . . . . . 8.089 . . . . . 20 . C1' . 20 . H1' parsed_1x2z 1
34 . . . . . . . . . . . . . . . . 5.758 . . . . . 22 . C1' . 22 . H1' parsed_1x2z 1
35 . . . . . . . . . . . . . . . . 4.284 . . . . . 23 . C1' . 23 . H1' parsed_1x2z 1
36 . . . . . . . . . . . . . . . . -1.739 . . . . . 24 . C1' . 24 . H1' parsed_1x2z 1
37 . . . . . . . . . . . . . . . . 2.400 . . . . . 2 . C2 . 2 . H2 parsed_1x2z 1
38 . . . . . . . . . . . . . . . . 2.400 . . . . . 14 . C2 . 14 . H2 parsed_1x2z 1
39 . . . . . . . . . . . . . . . . 14.700 . . . . . 9 . C2 . 9 . H2 parsed_1x2z 1
40 . . . . . . . . . . . . . . . . 14.700 . . . . . 21 . C2 . 21 . H2 parsed_1x2z 1
41 . . . . . . . . . . . . . . . . 1.232 . . . . . 3 . C5 . 3 . H5 parsed_1x2z 1
42 . . . . . . . . . . . . . . . . 14.991 . . . . . 8 . C5 . 8 . H5 parsed_1x2z 1
43 . . . . . . . . . . . . . . . . 1.959 . . . . . 12 . C5 . 12 . H5 parsed_1x2z 1
44 . . . . . . . . . . . . . . . . 1.232 . . . . . 15 . C5 . 15 . H5 parsed_1x2z 1
45 . . . . . . . . . . . . . . . . 14.991 . . . . . 20 . C5 . 20 . H5 parsed_1x2z 1
46 . . . . . . . . . . . . . . . . 1.959 . . . . . 24 . C5 . 24 . H5 parsed_1x2z 1
47 . . . . . . . . . . . . . . . . 4.774 . . . . . 1 . C4' . 1 . H4' parsed_1x2z 1
48 . . . . . . . . . . . . . . . . -2.205 . . . . . 2 . C4' . 2 . H4' parsed_1x2z 1
49 . . . . . . . . . . . . . . . . -12.830 . . . . . 6 . C4' . 6 . H4' parsed_1x2z 1
50 . . . . . . . . . . . . . . . . 5.548 . . . . . 7 . C4' . 7 . H4' parsed_1x2z 1
51 . . . . . . . . . . . . . . . . 3.456 . . . . . 12 . C4' . 12 . H4' parsed_1x2z 1
52 . . . . . . . . . . . . . . . . 4.774 . . . . . 13 . C4' . 13 . H4' parsed_1x2z 1
53 . . . . . . . . . . . . . . . . -2.205 . . . . . 14 . C4' . 14 . H4' parsed_1x2z 1
54 . . . . . . . . . . . . . . . . -12.830 . . . . . 18 . C4' . 18 . H4' parsed_1x2z 1
55 . . . . . . . . . . . . . . . . 5.548 . . . . . 19 . C4' . 19 . H4' parsed_1x2z 1
56 . . . . . . . . . . . . . . . . 3.456 . . . . . 24 . C4' . 24 . H4' parsed_1x2z 1
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1
;
!ADN avec PEG, programme de xwinnmr pour les de RDC
!C-H region aromatique
;
3 1 4 24 parsed_1x2z 1
2
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 4 and name C6 )
( resid 4 and name H6 ) 9.716 2.500
;
30 1 35 81 parsed_1x2z 1
3
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 12 and name C6 )
( resid 12 and name H6 ) -0.024 2.500
;
91 1 96 73 parsed_1x2z 1
4
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 16 and name C6 )
( resid 16 and name H6 ) 9.716 2.500
;
123 1 128 75 parsed_1x2z 1
5
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 24 and name C6 )
( resid 24 and name H6 ) -0.024 2.500
;
182 1 187 68 parsed_1x2z 1
6
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 3 and name C1' )
( resid 3 and name H1' ) -8.014 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 4 and name C1' )
( resid 4 and name H1' ) 1.609 2.500
;
204 1 216 65 parsed_1x2z 1
7
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 6 and name C1' )
( resid 6 and name H1' ) 5.534 2.500
;
225 1 230 64 parsed_1x2z 1
8
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 9 and name C1' )
( resid 9 and name H1' ) 14.834 2.500
;
247 1 252 62 parsed_1x2z 1
9
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 15 and name C1' )
( resid 15 and name H1' ) -8.014 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 16 and name C1' )
( resid 16 and name H1' ) 1.609 2.500
;
290 1 302 65 parsed_1x2z 1
10
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 18 and name C1' )
( resid 18 and name H1' ) 5.534 2.500
;
311 1 316 63 parsed_1x2z 1
11
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 21 and name C1' )
( resid 21 and name H1' ) 14.834 2.500
;
333 1 338 61 parsed_1x2z 1
12
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 3 and name C4' )
( resid 3 and name H4' ) -9.141 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 4 and name C4' )
( resid 4 and name H4' ) -0.492 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 5 and name C4' )
( resid 5 and name H4' ) -7.161 2.500
;
460 1 479 59 parsed_1x2z 1
13
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 8 and name C4' )
( resid 8 and name H4' ) 9.463 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 9 and name C4' )
( resid 9 and name H4' ) 14.201 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 10 and name C4' )
( resid 10 and name H4' ) 13.273 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 11 and name C4' )
( resid 11 and name H4' ) 11.215 2.500
;
495 1 521 59 parsed_1x2z 1
14
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 15 and name C4' )
( resid 15 and name H4' ) -9.141 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 16 and name C4' )
( resid 16 and name H4' ) -0.492 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 17 and name C4' )
( resid 17 and name H4' ) -7.161 2.500
;
547 1 566 59 parsed_1x2z 1
15
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 20 and name C4' )
( resid 20 and name H4' ) 9.463 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 21 and name C4' )
( resid 21 and name H4' ) 14.201 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 22 and name C4' )
( resid 22 and name H4' ) 13.273 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 23 and name C4' )
( resid 23 and name H4' ) 11.215 2.500
;
582 1 608 59 parsed_1x2z 1
stop_
save_
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