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 subtype
28796 1a03 4430 cing 2-parsed STAR entry full


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_1
    _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            1 
    _Org_constr_file_comment.Details            "Generated by Wattos" 
    _Org_constr_file_comment.Comment            
;
*HEADER   CALCIUM-BINDING PROTEIN                 08-DEC-97   1A03    
*TITLE    THE THREE-DIMENSIONAL STRUCTURE OF CA2+-BOUND CALCYCLIN:    
*TITLE   2 IMPLICATIONS FOR CA2+-SIGNAL TRANSDUCTION BY S100 PROTEINS,
*TITLE   3 NMR, 20 STRUCTURES                                         
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: CALCYCLIN (RABBIT, CA2+);                        
*COMPND  3 CHAIN: A, B;                                               
*COMPND  4 SYNONYM: 2A9, CACY, S100A6, PRA;                           
*COMPND  5 ENGINEERED: YES;                                           
*COMPND  6 BIOLOGICAL_UNIT: DIMER;                                    
*COMPND  7 OTHER_DETAILS: RABBIT, CA2+                                
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: ORYCTOLAGUS CUNICULUS;                
*SOURCE  3 ORGANISM_COMMON: RABBIT;                                   
*SOURCE  4 ORGAN: LUNG;                                               
*SOURCE  5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                       
*SOURCE  6 EXPRESSION_SYSTEM_STRAIN: DE3;                             
*SOURCE  7 EXPRESSION_SYSTEM_CELL_LINE: BL21;                         
*SOURCE  8 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM;            
*SOURCE  9 EXPRESSION_SYSTEM_VECTOR_TYPE: PET;                        
*SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET1120;                        
*SOURCE 11 EXPRESSION_SYSTEM_GENE: R-S100A6                           
*KEYWDS   CALCIUM-BINDING PROTEIN, EF-HAND, S-100 PROTEIN, NMR        
*EXPDTA   NMR, 20 STRUCTURES                                          
*AUTHOR   M.SASTRY,R.R.KETCHEM,O.CRESCENZI,C.WEBER,M.J.LUBIENSKI,     
*AUTHOR  2 H.HIDAKA,W.J.CHAZIN                                        
*REVDAT  1   02-MAR-99 1A03    0                                      
 
REMARK   2
REMARK   2 HYDROGEN ATOMS IN THIS RESTRAINT SET HAVE BEEN GIVEN
REMARK   2 NAMES CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB
REMARK   2 COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE, E.G., J.MOL.
REMARK   2 BIOL. 52, 1 (1970)).
REMARK   2
REMARK   3
REMARK   3 CA2+ CALCYCLIN NMR RESTRAINTS USED IN STRUCTURE
REMARK   3 DETERMINATION. COMPLETE LIST OF NOE AND DIHEDRAL ANGLE
REMARK   3 RESTRAINTS.
REMARK   3
REMARK   3 DIHEDRAL ANGLE RESTRAINTS--
REMARK   3   FOR EACH SUBUNIT:
REMARK   3     LOOSE BACKBONE DIHEDRAL ANGLE RESTRAINTS WERE IMPOSED
REMARK   3     FOR 51 RESIDUES WITHIN ELEMENTS OF SECONDARY STRUCTURE.
REMARK   3
REMARK   3      TABLE OF DIHEDRAL ANGLE RESTRAINT BOUNDS
REMARK   3   -------------------------------------------------------
;

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                  2 
    _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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