NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
38126 |
1qwb   |
cing | 2-parsed | STAR | dipolar coupling | 9 |
data_1qwb_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1qwb
_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_1qwb 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1qwb
_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 1qwb "Master copy" parsed_1qwb
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1qwb
_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 1qwb.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1qwb 1
1 1qwb.mr . . XPLOR/CNS 2 distance NOE simple 588 parsed_1qwb 1
1 1qwb.mr . . XPLOR/CNS 3 distance NOE simple 17 parsed_1qwb 1
1 1qwb.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 47 parsed_1qwb 1
1 1qwb.mr . . XPLOR/CNS 5 planarity "Not applicable" "Not applicable" 0 parsed_1qwb 1
1 1qwb.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 95 parsed_1qwb 1
1 1qwb.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 9 parsed_1qwb 1
1 1qwb.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1qwb 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_7
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_1qwb
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 7
_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 . . . . . . . . . . . . . . . . 17.73 15.93 19.53 . . . 2 . H8 . 2 . C8 parsed_1qwb 1
2 . . . . . . . . . . . . . . . . 22.13 19.93 24.33 . . . 7 . H8 . 7 . C8 parsed_1qwb 1
3 . . . . . . . . . . . . . . . . 26.97 24.27 29.67 . . . 9 . H2 . 9 . C2 parsed_1qwb 1
4 . . . . . . . . . . . . . . . . 23.24 20.94 25.54 . . . 10 . H8 . 10 . C8 parsed_1qwb 1
5 . . . . . . . . . . . . . . . . 21.88 19.68 24.08 . . . 10 . H2 . 10 . C2 parsed_1qwb 1
6 . . . . . . . . . . . . . . . . 26.39 23.79 28.99 . . . 17 . H2 . 17 . C2 parsed_1qwb 1
7 . . . . . . . . . . . . . . . . 27.78 24.98 30.58 . . . 21 . H8 . 21 . C8 parsed_1qwb 1
8 . . . . . . . . . . . . . . . . 24.46 22.06 26.86 . . . 23 . H8 . 23 . C8 parsed_1qwb 1
9 . . . . . . . . . . . . . . . . 28.79 25.89 31.69 . . . 26 . H6 . 26 . C6 parsed_1qwb 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
;
RDC for SNRE: 1.12.2002
1DCH derived from signal splitting in F2
error was estimated to be 10 %
the smallest error is however estimated to be 1.5 Hz
;
1 1 4 54 parsed_1qwb 1
2
;
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 11 and name H6 )
( resid 11 and name C6 ) -3.77 1.5 1.5 !exception in error *
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 11 and name H5 )
( resid 11 and name C5 ) -1.12 1.5 1.5 !exception in error *
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 12 and name H6 )
( resid 12 and name C6 ) 5.42 1.5 1.5 !exception in error *
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 13 and name H6 )
( resid 13 and name C6 ) 12.06 1.5 1.5 !exception in error *
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 14 and name H6 )
( resid 14 and name C6 ) 17.41 1.7 1.7
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 16 and name H2 )
( resid 16 and name C2 ) 20.71 2.1 2.1
;
41 1 81 54 parsed_1qwb 1
stop_
save_
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