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
1688 1atx 1206 cing 1-original MR format comment


*HEADER   R1ATXMR   14-MAY-90 
*COMPND   /ATX$ IA (/NMR$)
*SOURCE   SEA ANEMONE (ANEMONIA $SULCATA)                               
*EXPDTA   NMR
*AUTHOR   M.BILLETER,H.WIDMER,K.WUTHRICH                                
*COORDS   1ATX
*REMARK                                                                         
*REMARK    HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES                
*REMARK    CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB                 
*REMARK    COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL.             
*REMARK    BIOL. 52, 1 (1970)).  THE PROTEIN DATA BANK HAS FOLLOWED             
*REMARK    RULE 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING                   
*REMARK    MODIFICATION - WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED            
*REMARK    TO A SINGLE NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER              
*REMARK    DESIGNATION IS GIVEN AS THE FIRST CHARACTER OF THE ATOM              
*REMARK    NAME RATHER THAN AS THE LAST CHARACTER (E.G. H*BETA*1 IS             
*REMARK    DENOTED AS 1HB).  
*REMARK
*REMARK    THE FOLLOWING IS A LIST OF HYDROGEN ATOMS WHICH HAVE BEEN
*REMARK    RENAMED TO FOLLOW THE RULES GIVEN ABOVE.
*REMARK                    ATOM SERIAL             OLD    NEW
*REMARK                    NUMBER IN               ATOM   ATOM
*REMARK                    ORIGINAL                NAME   NAME
*REMARK                    DATA                                                 
*REMARK    
HEADER    SEA ANEMONE TOXIN                       03-MAY-90   1ATX      1ATX   3
COMPND    /ATX$ IA                                                      1ATX   4
SOURCE    ANEMONIA SULCATA                                              1ATX   5
AUTHOR    M.BILLETER,H.WIDMER,K.WUTHRICH                                1ATX   6
COORDS    1ATX                                                          1ATX   7
REMARK   1                                                              1ATX   8
REMARK   1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION   1ATX   9
REMARK   1 OF THE THREE-DIMENSIONAL STRUCTURE OF ATX Ia BY NUCLEAR      1ATX  10
REMARK   1 MAGNETIC RESONANCE IN SOLUTION.                              1ATX  11
REMARK   1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING  1ATX  12
REMARK   1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE     1ATX  13
REMARK   1 REMARK 2 FOR DETAILS.                                        1ATX  14
REMARK   1                                                              1ATX  15
REMARK   1 RECORD CONTENT                                     UNIT      1ATX  16
REMARK   1 ------ ------------------------------------------- --------- 1ATX  17
REMARK   1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS     PPM       1ATX  18
REMARK   1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS     HERTZ     1ATX  19
REMARK   1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1ATX  20
REMARK   1        DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS            1ATX  21
REMARK   1 HBUPP  UPPER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1ATX  22
REMARK   1        FOR HYDROGEN BONDS                                    1ATX  23
REMARK   1 SSUPP  UPPER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1ATX  24
REMARK   1        FOR DISULPHIDE BRIDGES                                1ATX  25
REMARK   1 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1ATX  26
REMARK   1        DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS            1ATX  27
REMARK   1        (NOT USED HERE)                                       1ATX  28
REMARK   1 HBLOW  LOWER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1ATX  29
REMARK   1        FOR HYDROGEN BONDS                                    1ATX  30
REMARK   1 SSLOW  LOWER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1ATX  31
REMARK   1        FOR DISULPHIDE BRIDGES                                1ATX  32
REMARK   1 ANGLE  TORSION ANGLE CONSTRAINTS IN THE FORM OF    DEGREES   1ATX  33
REMARK   1        AN ALLOWED INTERVAL                                   1ATX  34
REMARK   1                                                              1ATX  35
REMARK   1 SEVERAL COMPUTATIONAL STEPS WERE USED FOR THE STRUCTURE      1ATX  36
REMARK   1 DETERMINATION OF ATX Ia. THE INITIAL STEPS RESULTED IN THE   1ATX  37
REMARK   1 DEFINITION OF THE ANGLE CONSTRAINTS (SEE H. WIDMER,          1ATX  37
REMARK   1 M. BILLETER AND K. WUTHRICH, PROTEINS, 6, 357 (1989). THE    1ATX  38
REMARK   1 TWO MAJOR STEPS ARE DISTANCE GEOMETRY CALCULATIONS WITH THE  1ATX  39
REMARK   1 PROGRAM DISMAN USING THE DATA LISTED UNDER NOEUPP, ANGLE,    1ATX  40
REMARK   1 HBUPP, HBLOW, SSUPP AND SSLOW, FOLLOWED BY A RESTRAINED      1ATX  41
REMARK   1 ENERGY REFINEMENT WITH THE PROGRAM AMBER WHICH USED ONLY     1ATX  42
REMARK   1 DATA LISTED UNDER NOEUPP AND ANGLE.                          1ATX  43
REMARK   2                                                              1ATX  44
REMARK   2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE        1ATX  45
REMARK   2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE     1ATX  46
REMARK   2 MASTER RECORD.                                               1ATX  47
REMARK   2                                                              1ATX  48
REMARK   2 RECORD CONTENTS (FORTRAN FORMAT)                             1ATX  49
REMARK   2 ------ ----------------------------------------------------- 1ATX  50
REMARK   2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL     1ATX  51
REMARK   2        SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME,    1ATX  52
REMARK   2        CHEMICAL SHIFT(S)                                     1ATX  53
REMARK   2        ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X))                 1ATX  54
REMARK   2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM   1ATX  55
REMARK   2        NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM      1ATX  56
REMARK   2        NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM      1ATX  57
REMARK   2        NAME, J-COUPLING CONSTANT                             1ATX  58
REMARK   2        ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X))            1ATX  59
REMARK   2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM  1ATX  60
REMARK   2        NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER,     1ATX  61
REMARK   2        SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM    1ATX  62
REMARK   2        NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER,     1ATX  63
REMARK   2        SECOND ATOM NAME, UPPER DISTANCE LIMIT                1ATX  64
REMARK   2        ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X))   1ATX  65
REMARK   2 HBUPP  SIMILAR TO NOEUPP                                     1ATX  66
REMARK   2 SSUPP  SIMILAR TO NOEUPP                                     1ATX  67
REMARK   2 NOELOW SIMILAR TO NOEUPP, BUT WITH LOWER DISTANCE LIMITS     1ATX  68
REMARK   2 HBLOW  SIMILAR TO NOELOW                                     1ATX  69
REMARK   2 SSLOW  SIMILAR TO NOELOW                                     1ATX  70
REMARK   2 ANGLE  RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND   1ATX  71
REMARK   2        UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND        1ATX  72
REMARK   2        ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X))                  1ATX  73
REMARK   2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS,   1ATX  74
REMARK   2        NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS,   1ATX  75
REMARK   2        NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF  1ATX  76
REMARK   2        NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE      1ATX  77
REMARK   2        RECORDS                                               1ATX  78
REMARK   2        ('MASTER',4X,7I5)                                     1ATX  79
REMARK   3                                                              1ATX  80
REMARK   3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS  1ATX  81
REMARK   3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY     1ATX  82
REMARK   3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE         1ATX  83
REMARK   3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM  1ATX  84
REMARK   3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE   1ATX  85
REMARK   3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER    1ATX  86
REMARK   3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES.            1ATX  87
REMARK   3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO-       1ATX  88
REMARK   3 ORDINATE FILE 1ATX.                                          1ATX  89
REMARK   4                                                              1ATX  90
REMARK   4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE     1ATX  91
REMARK   4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS                1ATX  92
REMARK   4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983)    1ATX  93
REMARK   4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL     1ATX  94
REMARK   4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR     1ATX  95
REMARK   4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. FOR   1ATX  96
REMARK   4 ALL METHYLENE GROUPS, EVEN IN THE CASES OF IDENTICAL SHIFTS, 1ATX  97
REMARK   4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS.          1ATX  98
REMARK   4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO        1ATX  99
REMARK   4 METHYLS IN THE ISOPROPYL GROUPS.                             1ATX 100
REMARK   5                                                              1ATX 101
REMARK   5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE         1ATX 102
REMARK   5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN         1ATX 103
REMARK   5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ...         1ATX 104
REMARK   5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF    1ATX 105
REMARK   5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS  1ATX 106
REMARK   5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE      1ATX 107
REMARK   5 HYDROGEN  ATOMS ARE ATTACHED.                                1ATX 108
REMARK   5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN ATOMS 1ATX 109
REMARK   5 OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPECTIVELY. 1ATX 110
REMARK   5 QR IS THE PSEUDO-ATOM REPLACING THE DELTA AND EPSILON HYDRO- 1ATX 111
REMARK   5 GENS OF THE AROMATIC RINGS OF TYR AND PHE. IF THE DELTA AND  1ATX 112
REMARK   5 EPSILON PROTONS OF THE AROMATIC RINGS OF PHE AND TYR HAVE    1ATX 113
REMARK   5 DIFFERENT CHEMICAL SHIFTS, THE POSITIONS OF THE CARBON ATOMS 1ATX 114
REMARK   5 CG AND CZ, RESPECTIVELY, ARE USED AS PSEUDOATOM POSITIONS.   1ATX 115
REMARK   5                                                              1ATX 116



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Friday, March 29, 2024 8:37:40 AM GMT (wattos1)