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
30283 1cb1 390 cing 2-parsed STAR comment 

data_1cb1_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1cb1 
    _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_1cb1   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1cb1 
    _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   1cb1   "Master copy"    parsed_1cb1   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1cb1 
    _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   1cb1.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"    0   parsed_1cb1   1   
        1   1cb1.mr   .   .   "MR format"    2   "dihedral angle"          "Not applicable"    "Not applicable"    0   parsed_1cb1   1   
        1   1cb1.mr   .   .    n/a           3    comment                  "Not applicable"    "Not applicable"    0   parsed_1cb1   1   
        1   1cb1.mr   .   .   "MR format"    4    distance                  NOE                 simple             0   parsed_1cb1   1   
        1   1cb1.mr   .   .   "MR format"    5   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_1cb1   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_1cb1 
    _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   3                                                                      
REMARK   3                                                                      
REMARK   3 NOE DERIVED DISTANCE UPPER BOUND CONSTRAINTS--                       
REMARK   3   ALL EXPERIMENTALLY DERIVED NOE DISTANCE UPPER-BOUNDS USED 
REMARK   3   FOR PORCINE CALBINDIN D9K STRUCTURE CALCULATIONS ARE GIVEN
REMARK   3   BELOW. DISTANCE CONSTRAINTS ARE DERIVED FROM THESE DISTANCE 
REMARK   3   BOUNDS DIFFERENTLY FOR *DISGEO* AND *AMBER CALCULATIONS. 
REMARK   3   CONSTRAINTS EXACTLY AS WOULD BE USED FOR *DISGEO* AND 
REMARK   3   *AMBER* CALCULATIONS MAY BE OBTAINED VIA EMAIL FROM THE 
REMARK   3   AUTHORS: AKKE@SCRIPPS.EDU OR CHAZIN@SCRIPPS.EDU
REMARK   3                                                                      
REMARK   3   *DISGEO*- A MIXED PSEUDO-ATOM/ALL-ATOM REPRESENTATION WAS
REMARK   3     USED IN WHICH ALL ALPHA, BETA, GAMMA, AND DELTA 
REMARK   3     METHYLENE PROTONS ARE REPRESENTED BY BOTH PROTON AND 
REMARK   3     PSEUDO-ATOM POINTS. 
REMARK   3
REMARK   3   *AMBER*- ALL-ATOM STRUCTURES WERE USED. (R**-6) DISTANCE          
REMARK   3     WEIGHTING WAS USED FOR ALL NON-STEREO-SPECIFICALLY               
REMARK   3     ASSIGNED DIASTEREOTOPIC PROTONS, INCLUDING METHYL 
REMARK   3     GROUPS. AMBIGUOUS NOE CONSTRAINTS TO CHEMICAL-SHIFT
REMARK   3     DEGENERATE VAL AND LEU METHYLS, OR WHERE ONLY ONE OF
REMARK   3     THE TWO METHYLS IS OBSERVED TO EXHIBIT AN NOE,
REMARK   3     ARE REFERRED TO COMMON CB OR CG ATOMS, RESPECTIVELY,             
REMARK   3     WITH A 2.2 ANGSTROMS CORRECTION.
REMARK   3                                                                      
REMARK   3     SINCE NO STEREO-SPECIFIC ASSIGNMENTS WERE MADE,
REMARK   3     PSEUDOATOM NAMES ARE USED FOR ALL DIASTEREOTOPIC 
REMARK   3     PROTONS, INDICATED BY A LEADING "Q". 
REMARK   3     METHYL GROUPS ARE INDICATED BY "M", WHILE METHYLENE 
REMARK   3     PROTONS ARE INDICATED BY "H".
REMARK   3     CHEMICAL SHIFTS ARE GIVEN IN PPM.
REMARK   3     DISTANCE BOUNDS ARE GIVEN IN ANGSTROM.  
REMARK   3                                                                      
REMARK   3          ATOM 1          ATOM 2       DIST  CHEM  CHEM
REMARK   3                                        BND  SHF1  SHF2
REMARK   3        -----------------------------------------------
;

save_

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