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
28795 1a03 4430 cing 2-parsed STAR comment


data_1a03_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1a03 
    _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_1a03   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1a03 
    _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   1a03   "Master copy"    parsed_1a03   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1a03 
    _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   1a03.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"    0   parsed_1a03   1   
        1   1a03.mr   .   .   "MR format"    2   "dihedral angle"          "Not applicable"    "Not applicable"    0   parsed_1a03   1   
        1   1a03.mr   .   .    n/a           3    comment                  "Not applicable"    "Not applicable"    0   parsed_1a03   1   
        1   1a03.mr   .   .   "MR format"    4    distance                  NOE                 simple             0   parsed_1a03   1   
        1   1a03.mr   .   .   "MR format"    5   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_1a03   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_1a03 
    _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      
REMARK   3 NOE DERIVED DISTANCE UPPER BOUND RESTRAINTS--
REMARK   3   THE COMPLETE SET OF DISTANCE UPPER-BOUNDS DERIVED FROM NOES
REMARK   3   FOR CA2+ CALCYCLIN ARE GIVEN BELOW.
REMARK   3   THESE ARE THE "RAW" CONSTRAINTS WITHOUT ANY CORRECTIONS
REMARK   3   APPLIED TO BOUNDS INVOLVING NON-STEREO-SPECIFICALLY
REMARK   3   ASSIGNED PROTONS.
REMARK   3   THE BOUNDS ARE DERIVED DIFFERENTLY FOR *DISGEO* AND *AMBER*
REMARK   3   CALCULATIONS, DEPENDING ON THE TREATMENT OF NON-STEREO-
REMARK   3   SPECIFICALLY ASSIGNED PROTONS.
REMARK   3
REMARK   3   RESTRAINTS EXACTLY AS WOULD BE USED FOR *DISGEO* AND
REMARK   3   *AMBER* CALCULATIONS MAY BE OBTAINED VIA EMAIL FROM THE
REMARK   3   AUTHORS: 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 EITHER PROTON OR
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 RESTRAINTS (CHEMICAL-SHIFT
REMARK   3     DEGENERATE VAL AND LEU METHYLS, OR WHEN ONLY ONE OF
REMARK   3     TWO NON-STEREO-ASSIGNED METHYLS EXHIBITS AN NOE),
REMARK   3     ARE REFERRED TO COMMON CB OR CG ATOMS, RESPECTIVELY.
REMARK   3
REMARK   3     PSEUDOATOM NAMES ARE USED FOR DIASTEREOTOPIC PROTONS,
REMARK   3     FOR WHICH STEREOSPECIFIC ASSIGNMENTS COULD NOT BE MADE,
REMARK   3     AS INDICATED BY A LEADING "Q".  METHYL GROUPS ARE
REMARK   3     INDICATED BY "M".
REMARK   3
REMARK   3   THE FOLLOWING LIST CONTAINS
REMARK   3     502 INTRAMOLECULAR NOES PER SUBUNIT (BOTH SETS LISTED)
REMARK   3      42 INTERMOLECULAR NOES
REMARK   3
REMARK   3   TABLE OF DISTANCE RESTRAINT UPPER BOUNDS (IN ANGSTROMS)
REMARK   3          ATOM 1            ATOM 2      DISTBND
REMARK   3        -----------------------------------------------
;

save_





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