NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type
520497 108d cing 2-parsed STAR comment


data_108d_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_108d 
    _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_108d   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_108d 
    _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   108d   "Master copy"    parsed_108d   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_108d 
    _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   108d.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"    0   parsed_108d   1   
        1   108d.mr   .   .   "MR format"    2    distance                 "hydrogen bond"      simple             0   parsed_108d   1   
        1   108d.mr   .   .   "MR format"    3    comment                  "Not applicable"    "Not applicable"    0   parsed_108d   1   
        1   108d.mr   .   .   "MR format"    4    distance                  NOE                 simple             0   parsed_108d   1   
        1   108d.mr   .   .   "MR format"    5   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_108d   1   
    stop_

save_


save_MR_file_comment_3
    _Org_constr_file_comment.Sf_category         org_constr_file_comment 
    _Org_constr_file_comment.Entry_ID            parsed_108d 
    _Org_constr_file_comment.ID                  1 
    _Org_constr_file_comment.Constraint_file_ID  1 
    _Org_constr_file_comment.Block_ID            3 
    _Org_constr_file_comment.Details            "Generated by Wattos" 
    _Org_constr_file_comment.Comment            
;
REMARK
REMARK  H2*   4 is a pseudo atom at the geometric center of
REMARK  the thymidine residue 4 1H2' and 2H2' protons.
REMARK
REMARK  H2*  12 is a pseudo atom at the geometric center of
REMARK  the thymidine residue 12 1H2' and 2H2' protons.
REMARK
REMARK  restraints generated by using the randmardi 
REMARK  procedure of the program MARDIGRAS.  NOESY data for both upper 
REMARK  and lower sides of the diagonal for five mixing times (25 ms, 50 
REMARK  ms, 100 ms, 150 ms, 200 ms) corrected for T1 relaxation was 
REMARK  used.  Randmardi was implemented using 30 cycles for each of the 
REMARK  ten data sets where the random noise level was set to between 
REMARK  one and five times the integrated intensity of the smallest 
REMARK  cross peak in the spectrum.  The results were combined using the 
REMARK  program AVGBNDS (Liu, H., James, T.L. University of California, 
REMARK  San Francisco), and the lower and upper bounds expressed as the 
REMARK  average calculated interproton distance +/- one standard 
REMARK  deviation for that proton pair.  The upper bounds were furthur 
REMARK  modified by adding an extra 0.2 Angsroms to them.  The bounds for 
REMARK  symmetry related restraints were averaged.  The correlation time 
REMARK  used in the relaxation matrix calculations was 3.75ns.
REMARK  
REMARK
REMARK                          LOWER    UPPER
REMARK  ATOM 1      ATOM 2      BOUND    BOUND
;

save_





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Contact the webmaster for help, if required. Tuesday, July 17, 2018 5:52:47 PM CDT (wattos1)