NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type
	522587	2lkj	17990	cing	2-parsed	STAR	dihedral angle

data_2lkj_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2lkj 
    _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_2lkj   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2lkj 
    _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   2lkj   "Master copy"    parsed_2lkj   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2lkj 
    _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   2lkj.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"      0   parsed_2lkj   1   
        1   2lkj.mr   .   .    DYANA/DIANA   2    distance                  NOE                 simple             171   parsed_2lkj   1   
        1   2lkj.mr   .   .    XPLOR/CNS     3   "dihedral angle"          "Not applicable"    "Not applicable"      0   parsed_2lkj   1   
        1   2lkj.mr   .   .   "MR format"    4   "nomenclature mapping"    "Not applicable"    "Not applicable"      0   parsed_2lkj   1   
    stop_

save_


save_CNS/XPLOR_dihedral_3
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_2lkj 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            3 
    _Torsion_angle_constraint_list.Details            "Generated by Wattos" 

    loop_
        _TA_constraint_parse_err.ID 
        _TA_constraint_parse_err.Content 
        _TA_constraint_parse_err.Begin_line 
        _TA_constraint_parse_err.Begin_column 
        _TA_constraint_parse_err.End_line 
        _TA_constraint_parse_err.End_column 
        _TA_constraint_parse_err.Entry_ID 
        _TA_constraint_parse_err.Torsion_angle_constraint_list_ID 

        1   
;
# Torsion angle constraints 
# generated from CA secondary chemical shifts   
   2  LEU   PHI -80      -30  
   2  LEU   PSI  110  172 
   3  GLY   PHI  60      110  
   3  GLY   PSI -22   28
   4  PHE   PHI -86      -36    
   4  PHE   PSI -68  -18 
   5  PHE   PHI -88      -38  
   5  PHE   PSI -67  -17
   6  LYS   PHI -85      -35 
   6  LYS   PSI -68  -18
   7  ARG   PHI -90   -40
   7  ARG   PSI -67  -17
   8  GLN   PHI -91      -41   
   8  GLN   PSI -66  -16
   9  TYR   PHI -83      -33  
   9  TYR   PSI -68  -18 
   10 LYS   PHI -86      -36   
   10 LYS   PSI -70  -20
   11 ASP   PHI -90      -40    
   11 ASP   PSI -66  -16 
   12 MET   PHI -93      -43   
   12 MET   PSI -64  -14
   13 MET   PHI -90      -40 
   13 MET   PSI -62  -12
   14 SER   PHI -92      -42
   14 SER   PSI -72  -22
   15 GLU   PHI -111     -61  
   15 GLU   PSI -35   15
   16 GLY   PHI  61      111  
   16 GLY   PSI -6   44 
   17 GLY   PHI  71      121  
   17 GLY   PSI -59  -9   
   18 PRO   PSI -175     175 
   19 PRO   PSI -120  120
   20 GLY   PHI  41       91
   20 GLY   PSI -23   41
   21 ALA   PHI -109     -59
   21 ALA   PSI -62   12
   22 GLU   PHI -108     -34  
   22 GLU   PSI  112  162  
   23 PRO   PSI -130  130 
   24 GLN   PHI -120     -30  
   24 GLN   PSI -120  120
;
   1   1   45   25   parsed_2lkj   1   
    stop_

save_

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