NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
41390 |
1x2u   |
cing | 2-parsed | STAR | dipolar coupling | 48 |
data_1x2u_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1x2u
_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_1x2u 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1x2u
_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 1x2u "Master copy" parsed_1x2u
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1x2u
_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 1x2u.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1x2u 1
1 1x2u.mr . . XPLOR/CNS 2 distance NOE simple 111 parsed_1x2u 1
1 1x2u.mr . . XPLOR/CNS 3 "dipolar coupling" "Not applicable" "Not applicable" 48 parsed_1x2u 1
1 1x2u.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1x2u 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_3
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_1x2u
_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 . . . . . . . . . . . . . . . . 12.911 . . . . . 1 . C8 . 1 . H8 parsed_1x2u 1
2 . . . . . . . . . . . . . . . . 0.618 . . . . . 2 . C8 . 2 . H8 parsed_1x2u 1
3 . . . . . . . . . . . . . . . . 2.792 . . . . . 3 . C6 . 3 . H6 parsed_1x2u 1
4 . . . . . . . . . . . . . . . . 3.794 . . . . . 4 . C6 . 4 . H6 parsed_1x2u 1
5 . . . . . . . . . . . . . . . . 8.567 . . . . . 6 . C6 . 6 . H6 parsed_1x2u 1
6 . . . . . . . . . . . . . . . . 10.919 . . . . . 7 . C8 . 7 . H8 parsed_1x2u 1
7 . . . . . . . . . . . . . . . . 11.786 . . . . . 8 . C6 . 8 . H6 parsed_1x2u 1
8 . . . . . . . . . . . . . . . . 8.776 . . . . . 9 . C8 . 9 . H8 parsed_1x2u 1
9 . . . . . . . . . . . . . . . . 3.415 . . . . . 10 . C8 . 10 . H8 parsed_1x2u 1
10 . . . . . . . . . . . . . . . . 4.516 . . . . . 11 . C6 . 11 . H6 parsed_1x2u 1
11 . . . . . . . . . . . . . . . . 12.911 . . . . . 13 . C8 . 13 . H8 parsed_1x2u 1
12 . . . . . . . . . . . . . . . . 0.618 . . . . . 14 . C8 . 14 . H8 parsed_1x2u 1
13 . . . . . . . . . . . . . . . . 2.792 . . . . . 15 . C6 . 15 . H6 parsed_1x2u 1
14 . . . . . . . . . . . . . . . . 3.794 . . . . . 16 . C6 . 16 . H6 parsed_1x2u 1
15 . . . . . . . . . . . . . . . . 8.567 . . . . . 18 . C6 . 18 . H6 parsed_1x2u 1
16 . . . . . . . . . . . . . . . . 10.919 . . . . . 19 . C8 . 19 . H8 parsed_1x2u 1
17 . . . . . . . . . . . . . . . . 11.786 . . . . . 20 . C6 . 20 . H6 parsed_1x2u 1
18 . . . . . . . . . . . . . . . . 8.776 . . . . . 21 . C8 . 21 . H8 parsed_1x2u 1
19 . . . . . . . . . . . . . . . . 3.415 . . . . . 22 . C8 . 22 . H8 parsed_1x2u 1
20 . . . . . . . . . . . . . . . . 4.516 . . . . . 23 . C6 . 23 . H6 parsed_1x2u 1
21 . . . . . . . . . . . . . . . . 3.321 . . . . . 1 . C1' . 1 . H1' parsed_1x2u 1
22 . . . . . . . . . . . . . . . . 5.385 . . . . . 2 . C1' . 2 . H1' parsed_1x2u 1
23 . . . . . . . . . . . . . . . . 1.647 . . . . . 4 . C1' . 4 . H1' parsed_1x2u 1
24 . . . . . . . . . . . . . . . . 4.553 . . . . . 6 . C1' . 6 . H1' parsed_1x2u 1
25 . . . . . . . . . . . . . . . . 5.527 . . . . . 7 . C1' . 7 . H1' parsed_1x2u 1
26 . . . . . . . . . . . . . . . . 5.279 . . . . . 8 . C1' . 8 . H1' parsed_1x2u 1
27 . . . . . . . . . . . . . . . . 5.098 . . . . . 9 . C1' . 9 . H1' parsed_1x2u 1
28 . . . . . . . . . . . . . . . . 3.887 . . . . . 10 . C1' . 10 . H1' parsed_1x2u 1
29 . . . . . . . . . . . . . . . . -1.817 . . . . . 12 . C1' . 12 . H1' parsed_1x2u 1
30 . . . . . . . . . . . . . . . . 3.321 . . . . . 13 . C1' . 13 . H1' parsed_1x2u 1
31 . . . . . . . . . . . . . . . . 5.385 . . . . . 14 . C1' . 14 . H1' parsed_1x2u 1
32 . . . . . . . . . . . . . . . . 1.647 . . . . . 16 . C1' . 16 . H1' parsed_1x2u 1
33 . . . . . . . . . . . . . . . . 4.553 . . . . . 18 . C1' . 18 . H1' parsed_1x2u 1
34 . . . . . . . . . . . . . . . . 5.527 . . . . . 19 . C1' . 19 . H1' parsed_1x2u 1
35 . . . . . . . . . . . . . . . . 5.279 . . . . . 20 . C1' . 20 . H1' parsed_1x2u 1
36 . . . . . . . . . . . . . . . . 5.098 . . . . . 21 . C1' . 21 . H1' parsed_1x2u 1
37 . . . . . . . . . . . . . . . . 3.887 . . . . . 22 . C1' . 22 . H1' parsed_1x2u 1
38 . . . . . . . . . . . . . . . . -1.817 . . . . . 24 . C1' . 24 . H1' parsed_1x2u 1
39 . . . . . . . . . . . . . . . . 4.853 . . . . . 1 . C4' . 1 . H4' parsed_1x2u 1
40 . . . . . . . . . . . . . . . . 4.853 . . . . . 13 . C4' . 13 . H4' parsed_1x2u 1
41 . . . . . . . . . . . . . . . . -10.179 . . . . . 2 . C4' . 2 . H4' parsed_1x2u 1
42 . . . . . . . . . . . . . . . . -10.179 . . . . . 14 . C4' . 14 . H4' parsed_1x2u 1
43 . . . . . . . . . . . . . . . . 20.180 . . . . . 8 . C4' . 8 . H4' parsed_1x2u 1
44 . . . . . . . . . . . . . . . . 20.180 . . . . . 20 . C4' . 20 . H4' parsed_1x2u 1
45 . . . . . . . . . . . . . . . . -2.926 . . . . . 12 . C4' . 12 . H4' parsed_1x2u 1
46 . . . . . . . . . . . . . . . . -2.926 . . . . . 24 . C4' . 24 . H4' parsed_1x2u 1
47 . . . . . . . . . . . . . . . . 4.625 . . . . . 12 . C5 . 12 . H5 parsed_1x2u 1
48 . . . . . . . . . . . . . . . . 4.625 . . . . . 24 . C5 . 24 . H5 parsed_1x2u 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
;
2 1 3 24 parsed_1x2u 1
2
;
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 C8 )
( resid 5 and name H8 ) 0.338 2.000
;
36 1 41 81 parsed_1x2u 1
3 !14.752 55 65 55 81 parsed_1x2u 1
4
;
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 ) -1.420 2.000 !!!!!-4.936
;
90 1 95 81 parsed_1x2u 1
5
;
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 C8 )
( resid 17 and name H8 ) 0.338 2.000
;
129 1 134 73 parsed_1x2u 1
6 !!14.752 148 66 148 80 parsed_1x2u 1
7
;
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 ) 1.420 2.000 !!!!-4.936
;
181 1 186 76 parsed_1x2u 1
8
;
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' ) -6.60 2.000
;
203 1 208 65 parsed_1x2u 1
9
;
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 C1' )
( resid 5 and name H1' ) 2.947 2.000
;
217 1 222 63 parsed_1x2u 1
10
;
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 C1' )
( resid 11 and name H1' ) -0.676 2.000
;
260 1 265 61 parsed_1x2u 1
11
;
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' ) -6.60 2.000
;
289 1 294 66 parsed_1x2u 1
12
;
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 C1' )
( resid 17 and name H1' ) 2.947 2.000
;
303 1 308 64 parsed_1x2u 1
13
;
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 C1' )
( resid 23 and name H1' ) -0.676 2.000
;
346 1 351 59 parsed_1x2u 1
14
;
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' ) 0 2.500
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' ) 0 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' ) -7.719 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' ) -7.719 2.500
;
393 1 421 54 parsed_1x2u 1
15
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 2 and name C2 )
( resid 2 and name H2 ) -13.886 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 14 and name C2 )
( resid 14 and name H2 ) -13.886 2.500
;
474 1 488 53 parsed_1x2u 1
stop_
save_
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