NMR Restraints Grid

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

image	mrblock_id	pdb_id	bmrb_id	cing	in_recoord	stage	program	type
	2687	1cfe	4301	cing	recoord	1-original	MR format	comment

*HEADER   PATHOGENESIS-RELATED PROTEIN            08-NOV-96   1CFE    
*TITLE    P14A, NMR, 20 STRUCTURES                                    
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: PATHOGENESIS-RELATED PROTEIN P14A;               
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: RESIDUES 1 - 135;                                
*COMPND  5 SYNONYM: PATHOGENESIS-RELATED LEAF PROTEIN 6, ETHYLENE     
*COMPND  6 INDUCED PROTEIN P1, P14;                                   
*COMPND  7 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: LYCOPERSICON ESCULENTUM;              
*SOURCE  3 ORGANISM_COMMON: TOMATO;                                   
*SOURCE  4 EXPRESSION_SYSTEM: ESCHERICHIA COLI                        
*KEYWDS   PATHOGENESIS-RELATED PROTEIN, PR-1 PROTEINS,                
*KEYWDS  2 PLANT DEFENSE                                              
*EXPDTA   NMR, 20 STRUCTURES                                          
*AUTHOR   C.FERNANDEZ,T.SZYPERSKI,T.BRUYERE,P.RAMAGE,E.MOSINGER,      
*AUTHOR  2 K.WUTHRICH                                                 
*REVDAT  1   12-NOV-97 1CFE    0                                      
 
JRNL        AUTH   C.FERNANDEZ,T.SZYPERSKI,T.BRUYERE,P.RAMAGE,         
JRNL        AUTH 2 E.MOSINGER,K.WUTHRICH                   
JRNL        TITL   NMR SOLUTION STRUCTURE OF THE PATHOGENESIS-RELATED     
JRNL        TITL 2 PROTEIN P14A         
JRNL        REF    J.MOL.BIOL.                   V. 266   576 1997            
JRNL        REFN   ASTM JMOBAK  UK ISSN 0022-2836                 0070  
REMARK   1
REMARK   1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION
REMARK   1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE PATHOGENESIS-
REMARK   1 RELATED PROTEIN P14A FROM TOMATO BY NUCLEAR MAGNETIC
REMARK   1 RESONANCE SPECTROSCOPY IN SOLUTION
REMARK   2                                                              
REMARK   2 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE     
REMARK   2 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS.  THEY ARE     
REMARK   2 PLACED IN THE CENTER OF THE POSITIONS OF THE HYDROGEN ATOMS  
REMARK   2 THEY REPRESENT.  QA REPRESENTS THE TWO METHYLENE HYDROGEN    
REMARK   2 ATOMS OF GLY.  QB, QG, ... REPRESENT BETA, GAMMA, ...        
REMARK   2 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS.  IN CASE OF   
REMARK   2 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS  
REMARK   2 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE      
REMARK   2 HYDROGEN  ATOMS ARE ATTACHED.                                
REMARK   2 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN       
REMARK   2 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU.         
REMARK   2 QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON HYDROGENS    
REMARK   2 OF THE AROMATIC RINGS OF TYR AND PHE.                        
REMARK   2 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983)    
REMARK   2 VOL. 169, 949-961)                                           
REMARK   2
REMARK   3 DISTANCE GEOMETRY CALCULATIONS WERE PERFORMED WITH THE       
REMARK   3 PROGRAM DIANA (P.GUENTERT, W.BRAUN, K.WUTHRICH, J.MOL.BIOL.  
REMARK   3 (1991) VOL. 217, 517-530).  FOR THE RESTRAINED ENERGY        
REMARK   3 MINIMIZATION THE PROGRAM OPAL (P.LUGINBUHL ET AL.,1996,          
REMARK   3 TO BE PUBLISHED) WAS USED.  FOR THE PRESENT STRUCTURES         
REMARK   3 THE NMR DISTANCE CONSTRAINTS WERE WEIGHTED SUCH THAT A       
REMARK   3 VIOLATION OF AN UPPER DISTANCE LIMIT OF 0.1 ANGSTROM         
REMARK   3 CORRESPONDS TO AN ENERGY OF KT/2.  THE CONSTRAINTS ON        
REMARK   3 DIHEDRAL ANGLES RESULTING FROM MEASUREMENTS OF VICINAL       
REMARK   3 COUPLING CONSTANTS WERE WEIGHTED SUCH THAT A VIOLATION OF    
REMARK   3 2.5 DEGREES CORRESPONDS TO AN ENERGY OF KT/2.                
REMARK   3
REMARK   4 NOE UPPER AND LOWER DISTANCE CONSTRAINTS, AND ANGLE 
REMARK   4 CONSTRAINTS ARE GIVEN IN THE FORMAT FOR THE PROGRAMS DIANA 
REMARK   4 (P. GUNTERT, W. BRAUN, AND K. WUTHRICH (1991) J. MOL. BIOL.
REMARK   4 VOL. 217, 517-530) AND HABAS (P. GUNTERT, W. BRAUN                                                    
REMARK   4 M. BILLETER, AND K. WUTHRICH (1989) J. AM. CHEM. SOC.
REMARK   4 VOL. 111, 3997-4004)                                                            
REMARK   4
REMARK   5 NOEUPP   UPPER LIMITS FOR INTERATOMIC DISTANCES IN ANGSTROMS
REMARK   5          DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS
REMARK   5 NOELOW   LOWER LIMITS FOR INTERATOMIC DISTANCES IN ANGSTROMS
REMARK   5          USED TO CONSTRAINTS THE ATOMS INVOLVED IN DISULFIDE
REMARK   5          BONDS
REMARK   5 ANGCON   ANGLE CONSTRAINTS IN HABAS FORMAT
REMARK   5
REMARK   6 RECORD CONTENTS:
REMARK   6 NOEUPP   FIRST RESIDUE NUMBER, FIRST RESIDUE NAME, FIRST ATOM  
REMARK   6          NAME, SECOND RESIDUE NUMBER, SECOND RESIDUE NAME, 
REMARK   6          SECOND ATOM NAME, UPPER DISTANCE LIMIT IN ANGSTROM   
REMARK   6 NOELOW   FIRST RESIDUE NUMBER, FIRST RESIDUE NAME, FIRST ATOM  
REMARK   6          NAME, SECOND RESIDUE NUMBER, SECOND RESIDUE NAME, 
REMARK   6          SECOND ATOM NAME, LOWER DISTANCE LIMIT IN ANGSTROM   
REMARK   6 ANGCON   RESIDUE NUMBER, RESIDUE NAME, DIHEDRAL ANGLE, DIHEDRAL   
REMARK   6          ANGLE CONSTRAINT IN DEGREES        
REMARK   6
NOEUPP                                                                 
NOEUPP   UPPER LIMIT CONSTRAINTS
NOEUPP

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