*HEADER   R1MRTMR   14-MAY-90 
*COMPND   CD-7 METALLOTHIONEIN-2 (/NMR$)
*SOURCE   RAT (RATTUS $RATTUS) LIVER                                    
*EXPDTA   NMR
*AUTHOR   W.BRAUN,P.SCHULTZE,E.WOERGOETTER,G.WAGNER,M.VASAK,            
*AUTHOR  2 J.H.R.KAEGI,K.WUTHRICH                                        
*COORDS   1MRT,2MRT
*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).  

HEADER    NMR DATA FOR 1MRT                        3-MAY-90   1MRT      1MRT   3
COMPND    CD-7 METALLOTHIONEIN-2                                        1MRT   4
SOURCE    RAT LIVER                                                     1MRT   5
AUTHOR    W.BRAUN,P.SCHULTZE,E.WORGOTTER,G.WAGNER,M.VASAK,              1MRT   6
AUTHOR    J.H.R.KAGI,K.WUTHRICH                                         1MRT   7
COORDS    1MRT                                                          1MRT   8
REMARK   1                                                              1MRT   9
REMARK   1 REFERENCE 1                                                  1MRT  10
REMARK   1  AUTH   E.WORGOTTER,G.WAGNER,M.VASAK,J.H.R.KAGI,K.WUTHRICH   1MRT  11
REMARK   1  TITL   SEQUENCE-SPECIFIC 1H-NMR ASSIGNMENTS IN RAT-LIVER    1MRT  12
REMARK   1  TITL 2 METALLOTHIONEIN-2                                    1MRT  13
REMARK   1  REF    EUR.J.BIOCHEM.                V. 167   457 1987      1MRT  14
REMARK   1  REFN   ASTM EJBCAI  IX ISSN 0014-2956                  262  1MRT  15
REMARK   2                                                              1MRT  16
REMARK   2 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION   1MRT  17
REMARK   2 OF THE THREE-DIMENSIONAL STRUCTURE OF 1MRT BY NUCLEAR        1MRT  18
REMARK   2 MAGNETIC RESONANCE IN SOLUTION.                              1MRT  19
REMARK   3                                                              1MRT  20
REMARK   3 INPUT DATA. 126 UPPER LIMIT DISTANCE CONSTRAINTS FROM NOESY  1MRT  21
REMARK   3 SPECTRA IN H2O AND D2O AT 10 DEGREES CELSIUS AND PH 7.0      1MRT  22
REMARK   3 IN ADDITION UPPER AND LOWER DISTANCE CONSTRAINTS             1MRT  23
REMARK   3 WERE USED TO ENSURE THE CD-CYS CO-ORDINATIVE BONDS           1MRT  24
REMARK   3 WITH TETRAHEDRAL CO-ORDINATION GEOMETRY AT EACH METAL ION    1MRT  25
REMARK   3 AS DESCRIBED IN TABLE 1 OF ARSENIEV ET AL., J.MOL.BIOL.      1MRT  26
REMARK   3 (1988), VOL. 201, p.637. A LIST OF THE CHEMICAL SHIFTS       1MRT  27
REMARK   3 FOR THIS PROTEIN CAN BE FOUND IN REFERENCE 1.                1MRT  28
REMARK   4                                                              1MRT  29
REMARK   4 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING  1MRT  30
REMARK   4 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE.         1MRT  31
REMARK   4                                                              1MRT  32
REMARK   4 RECORD CONTENT                                     UNIT      1MRT  33
REMARK   4 ------ ------------------------------------------- --------- 1MRT  34
REMARK   4 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES      ANGSTROMS 1MRT  35
REMARK   4        DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS            1MRT  36
REMARK   4 ANGLE  TORSION ANGLE CONSTRAINTS IN THE FORM OF    DEGREES   1MRT  37
REMARK   4        AN ALLOWED INTERVAL                                   1MRT  38
REMARK   4                                                              1MRT  39
REMARK   4 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE        1MRT  40
REMARK   4 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE     1MRT  41
REMARK   4 MASTER RECORD.                                               1MRT  42
REMARK   4                                                              1MRT  43
REMARK   4 RECORD CONTENTS (FORTRAN FORMAT)                             1MRT  44
REMARK   4 ------ ----------------------------------------------------- 1MRT  45
REMARK   4 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM  1MRT  46
REMARK   4        NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER,     1MRT  47
REMARK   4        SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM    1MRT  48
REMARK   4        NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER,     1MRT  49
REMARK   4        SECOND ATOM NAME, UPPER DISTANCE LIMIT                1MRT  50
REMARK   4        ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X))   1MRT  51
REMARK   4 ANGLE  RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND   1MRT  52
REMARK   4        UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND        1MRT  53
REMARK   4        ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X))                  1MRT  54
REMARK   4 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS,   1MRT  55
REMARK   4        NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS,   1MRT  56
REMARK   4        NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF  1MRT  57
REMARK   4        NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE      1MRT  58
REMARK   4        RECORDS                                               1MRT  59
REMARK   4        ('MASTER',4X,7I5)                                     1MRT  60
REMARK   5                                                              1MRT  61
REMARK   5 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS  1MRT  62
REMARK   5 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY     1MRT  63
REMARK   5 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE         1MRT  64
REMARK   5 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM  1MRT  65
REMARK   5 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE   1MRT  66
REMARK   5 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER    1MRT  67
REMARK   5 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES.            1MRT  68
REMARK   5 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO-       1MRT  69
REMARK   5 ORDINATE FILE 1MRT.                                          1MRT  70
REMARK   6                                                              1MRT  71
REMARK   6 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE     1MRT  72
REMARK   6 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS                1MRT  73
REMARK   6 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983)    1MRT  74
REMARK   6 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL     1MRT  75
REMARK   6 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR     1MRT  76
REMARK   6 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED.       1MRT  77
REMARK   7                                                              1MRT  78
REMARK   7 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE         1MRT  79
REMARK   7 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN         1MRT  80
REMARK   7 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ...         1MRT  81
REMARK   7 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF    1MRT  82
REMARK   7 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS  1MRT  83
REMARK   7 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE      1MRT  84
REMARK   7 HYDROGEN  ATOMS ARE ATTACHED.                                1MRT  85
REMARK   7 QQG DENOTES THE PSEUDO-ATOM FOR THE 6 HYDROGEN               1MRT  86
REMARK   7 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL.                 1MRT  87
REMARK   7                                                              1MRT  88
NOEUPP  MET    1  HA  ASP    2  HN   2.60                               1MRT  89
NOEUPP  ASP    2  QB  CYS    5  HN   5.00                               1MRT  90
NOEUPP  ASN    4  HN  CYS    5  HN   4.00      HA  LYS   22  HN   4.00  1MRT  91
NOEUPP  ASN    4  HA  GLN   23  HN   4.00      QB  CYS    5  HN   5.00  1MRT  92
NOEUPP  ASN    4  QB  GLN   23  HN   4.00      QB  GLN   23  QB   5.00  1MRT  93
NOEUPP  ASN    4  ND2 GLN   23  QB   6.00                               1MRT  94
NOEUPP  CYS    5  HN  GLN   23  QB   5.00      HA  SER    6  HN   2.60  1MRT  95
NOEUPP  CYS    5  HA  CYS    7  HN   4.00      HA  CYS   21  HA   4.00  1MRT  96
NOEUPP  CYS    5  HA  CYS   21  QB   4.00      HA  GLN   23  HN   4.00  1MRT  97
NOEUPP  CYS    5  HA  CYS   24  HA   4.00      QB  SER    6  HN   5.00  1MRT  98
NOEUPP  CYS    5  QB  CYS    7  HN   5.00      QB  GLN   23  HN   5.00  1MRT  99
NOEUPP  CYS    5  QB  CYS   24  HA   4.00      QB  LYS   25  HN   4.00  1MRT 100
NOEUPP  SER    6  HN  CYS   21  QB   5.00                               1MRT 101
NOEUPP  CYS    7  HA  ALA    8  HN   2.30      QB  ALA    8  HN   5.00  1MRT 102
NOEUPP  ALA    8  QB  THR    9  HN   5.00      QB  ASP   10  HN   4.00  1MRT 103
NOEUPP  ALA    8  QB  CYS   13  HN   5.00                               1MRT 104
NOEUPP  THR    9  QG2 ASP   10  HN   5.00                               1MRT 105
NOEUPP  CYS   15  QB  CYS   19  HA   5.00                               1MRT 106
NOEUPP  ALA   16  QB  GLY   17  HN   5.00                               1MRT 107
NOEUPP  SER   18  HA  CYS   19  HN   3.00                               1MRT 108
NOEUPP  CYS   19  HA  LYS   20  HN   3.00      HA  CYS   21  HN   4.00  1MRT 109
NOEUPP  LYS   20  HN  CYS   21  HN   4.00      QB  CYS   21  HN   5.00  1MRT 110
NOEUPP  CYS   21  HA  LYS   22  HN   2.30      QB  LYS   22  HN   5.00  1MRT 111
NOEUPP  LYS   22  QB  GLN   23  HN   5.00                               1MRT 112
NOEUPP  CYS   24  HA  LYS   25  HN   2.30                               1MRT 113
NOEUPP  LYS   25  HN  CYS   26  HN   3.00                               1MRT 114
NOEUPP  CYS   26  QB  THR   27  HN   5.00      QB  CYS   29  HN   5.00  1MRT 115
NOEUPP  THR   27  HA  LYS   30  QB   5.00                               1MRT 116
NOEUPP  SER   28  QB  LYS   30  HN   5.00                               1MRT 117
NOEUPP  CYS   29  HA  LYS   30  HN   3.00      QB  LYS   30  HN   5.00  1MRT 118
NOEUPP  LYS   31  HN  VAL   39  QQG  6.40      HA  SER   32  HN   3.00  1MRT 119
NOEUPP  LYS   31  HA  VAL   39  QQG  6.40                               1MRT 120
NOEUPP  SER   32  HN  VAL   39  QQG  6.40      HA  VAL   39  QQG  6.40  1MRT 121
NOEUPP  SER   32  QB  CYS   34  HN   5.00                               1MRT 122
NOEUPP  CYS   33  HN  VAL   39  QQG  6.40      HA  CYS   48  QB   5.00  1MRT 123
NOEUPP  CYS   33  QB  CYS   48  HN   5.00      QB  CYS   48  QB   6.00  1MRT 124
NOEUPP  CYS   34  QB  SER   35  HN   5.00      QB  CYS   36  HN   5.00  1MRT 125
NOEUPP  CYS   34  QB  CYS   37  HN   5.00                               1MRT 126
NOEUPP  SER   35  HN  CYS   36  HN   4.00      HA  CYS   37  HN   4.00  1MRT 127
NOEUPP  CYS   36  HN  CYS   37  HN   2.60      QB  CYS   37  HN   5.00  1MRT 128
NOEUPP  CYS   36  QB  LYS   56  HN   5.00      QB  LYS   56  HA   4.00  1MRT 129
NOEUPP  CYS   36  QB  CYS   57  HA   5.00                               1MRT 130
NOEUPP  CYS   37  HN  PRO   38  QD   5.00      HA  CYS   41  QB   5.00  1MRT 131
NOEUPP  PRO   38  HA  VAL   39  HN   2.30      QB  VAL   39  HN   4.00  1MRT 132
NOEUPP  VAL   39  HA  GLY   40  HN   2.60      HA  CYS   41  HN   4.00  1MRT 133
NOEUPP  VAL   39  QQG GLY   40  HN   5.40      QQG CYS   41  HN   6.40  1MRT 134
NOEUPP  GLY   40  HN  CYS   41  HN   3.00                               1MRT 135
NOEUPP  CYS   41  HA  ALA   42  HN   3.00      QB  CYS   44  HN   5.00  1MRT 136
NOEUPP  ALA   42  HN  LYS   43  HN   4.00      HA  LYS   43  HN   3.30  1MRT 137
NOEUPP  ALA   42  QB  CYS   44  HN   5.00      QB  SER   45  HN   5.00  1MRT 138
NOEUPP  LYS   43  HN  CYS   44  HN   2.60      QB  CYS   44  HN   4.00  1MRT 139
NOEUPP  CYS   44  HN  SER   45  HN   2.30      HN  ILE   49  QG1  5.00  1MRT 140
NOEUPP  CYS   44  HA  SER   45  HN   3.00      HA  CYS   48  HA   4.00  1MRT 141
NOEUPP  CYS   44  HA  ILE   49  QG1  4.00      QB  SER   45  HN   5.00  1MRT 142
NOEUPP  CYS   44  QB  ILE   49  HN   5.00                               1MRT 143
NOEUPP  SER   45  QB  GLN   46  HN   5.00                               1MRT 144
NOEUPP  GLN   46  HN  ILE   49  QG1  6.40      HA  GLY   47  HN   3.00  1MRT 145
NOEUPP  GLN   46  QB  GLY   47  HN   5.00                               1MRT 146
NOEUPP  GLY   47  HN  CYS   48  HN   4.00      HN  ILE   49  QG2  5.00  1MRT 147
NOEUPP  CYS   48  HA  ILE   49  HN   2.30      QB  CYS   50  HN   5.00  1MRT 148
NOEUPP  ILE   49  HN  CYS   50  HN   2.60      HA  CYS   50  HN   3.00  1MRT 149
NOEUPP  ILE   49  QD1 CYS   59  QB   5.00                               1MRT 150
NOEUPP  CYS   50  HA  LYS   51  HN   2.30      QB  LYS   51  HN   5.00  1MRT 151
NOEUPP  LYS   51  HA  GLU   52  HN   3.00                               1MRT 152
NOEUPP  GLU   52  HA  ALA   53  HN   2.60      QG  ALA   53  HN   5.00  1MRT 153
NOEUPP  GLU   52  QG  SER   54  HN   5.00      QG  CYS   57  HA   5.00  1MRT 154
NOEUPP  ALA   53  HN  SER   54  HN   3.00      QB  CYS   57  HA   4.00  1MRT 155
NOEUPP  SER   54  HA  ASP   55  HN   3.00      QB  LYS   56  HN   5.00  1MRT 156
NOEUPP  ASP   55  HN  LYS   56  HN   4.00      HA  LYS   56  HN   3.00  1MRT 157
NOEUPP  ASP   55  QB  LYS   56  HN   4.00                               1MRT 158
NOEUPP  LYS   56  HA  CYS   57  HN   2.30      QB  CYS   57  HN   4.00  1MRT 159
NOEUPP  LYS   56  QG  CYS   57  HN   4.00                               1MRT 160
NOEUPP  CYS   57  HA  CYS   59  HN   4.00      QB  CYS   59  HN   4.00  1MRT 161
NOEUPP  CYS   57  QB  CYS   60  HN   5.00                               1MRT 162
NOEUPP  SER   58  QB  CYS   59  HN   5.00                               1MRT 163
NOEUPP  CYS   59  HN  CYS   60  HN   3.00      QB  CYS   60  HN   5.00  1MRT 164
NOEUPP  CYS   60  HN  ALA   61  HN   3.00      QB  ALA   61  HN   5.00  1MRT 165
ANGLE   MET    1 PHI   -180.00  -60.00                                  1MRT 166
ANGLE   ASP    2 PHI   -160.00  -80.00        PSI     60.00  180.00     1MRT 167
ANGLE   ASP    2 CHI1   150.00  210.00                                  1MRT 168
ANGLE   CYS    5 PHI   -170.00  -60.00        CHI1   150.00  210.00     1MRT 169
ANGLE   SER    6 PHI   -160.00  -80.00        CHI1    30.00   90.00     1MRT 170
ANGLE   CYS    7 PHI   -180.00  -60.00        CHI1   150.00  330.00     1MRT 171
ANGLE   ALA    8 PHI   -170.00  -70.00                                  1MRT 172
ANGLE   ASP   10 PHI   -160.00  -80.00        CHI1    30.00   90.00     1MRT 173
ANGLE   CYS   15 PHI   -180.00  -60.00                                  1MRT 174
ANGLE   CYS   19 CHI1   150.00  210.00                                  1MRT 175
ANGLE   CYS   21 PHI   -180.00  -60.00        CHI1   -90.00  -30.00     1MRT 176
ANGLE   LYS   22 PHI   -180.00  -60.00                                  1MRT 177
ANGLE   GLN   23 PHI   -170.00  -70.00                                  1MRT 178
ANGLE   CYS   24 CHI1   150.00  210.00                                  1MRT 179
ANGLE   LYS   25 PHI   -170.00  -70.00                                  1MRT 180
ANGLE   CYS   26 PHI   -180.00  -40.00                                  1MRT 181
ANGLE   CYS   29 PHI   -170.00  -70.00        CHI1   150.00  210.00     1MRT 182
ANGLE   LYS   30 PHI   -180.00  -60.00                                  1MRT 183
ANGLE   LYS   31 PHI   -170.00  -70.00                                  1MRT 184
ANGLE   CYS   33 PHI   -180.00  -60.00                                  1MRT 185
ANGLE   CYS   34 PHI   -180.00  -60.00                                  1MRT 186
ANGLE   CYS   36 PHI   -170.00  -70.00                                  1MRT 187
ANGLE   CYS   37 PHI   -160.00  -80.00        PSI     60.00  180.00     1MRT 188
ANGLE   VAL   39 PHI   -180.00  -40.00                                  1MRT 189
ANGLE   CYS   41 PHI   -180.00  -40.00                                  1MRT 190
ANGLE   LYS   43 PHI   -180.00  -40.00                                  1MRT 191
ANGLE   CYS   44 PHI   -170.00  -70.00        CHI1   150.00  330.00     1MRT 192
ANGLE   SER   45 PHI   -180.00  -40.00                                  1MRT 193
ANGLE   GLN   46 PHI   -150.00  -90.00        CHI1   150.00  210.00     1MRT 194
ANGLE   CYS   48 CHI1   150.00  210.00                                  1MRT 195
ANGLE   ILE   49 PHI   -150.00  -90.00        CHI1    30.00   90.00     1MRT 196
ANGLE   CYS   50 PHI   -180.00  -60.00        CHI1   150.00  330.00     1MRT 197
ANGLE   LYS   51 PHI   -180.00  -60.00                                  1MRT 198
ANGLE   GLU   52 PHI   -180.00  -60.00                                  1MRT 199
ANGLE   SER   54 PHI   -170.00  -70.00                                  1MRT 200
ANGLE   LYS   56 PHI   -170.00  -70.00                                  1MRT 201
ANGLE   CYS   57 PHI   -170.00  -70.00                                  1MRT 202
ANGLE   CYS   59 PHI   -180.00  -60.00                                  1MRT 203
ANGLE   CYS   60 PHI   -160.00  -80.00        CHI1   150.00  330.00     1MRT 204
ANGLE   ALA   61 PHI   -180.00  -40.00                                  1MRT 205

*REMARK
*REMARK    THE FOLLOWING IS A LIST OF ALL HYDROGEN ATOMS WITH THEIR 
*REMARK    NAMES IN THE ENTRY AND THE ORIGINAL DATA:
  Entry H atom name         Orig H atom name
  Start of MODEL           1
    1    H    LYS  31           HN       LYS  31  -0.338   0.478   0.828
    2    HA   LYS  31           HA       LYS  31   1.780  -0.636   0.823
    3    QB   LYS  31           QB       LYS  31   2.406  -0.330  -1.694
    4    QG   LYS  31           QG       LYS  31   0.818  -2.142  -1.739
    5    QD   LYS  31           QD       LYS  31   2.779  -3.081  -0.562
    6    QE   LYS  31           QE       LYS  31   2.151  -4.789  -2.083
    7    H    SER  32           HN       SER  32   3.419   0.723   1.526
    8    HA   SER  32           HA       SER  32   3.067   3.518   0.775
    9    QB   SER  32           QB       SER  32   3.263   2.718   3.360
   10    H    CYS  33           HN       CYS  33   5.246   0.879   1.901
   11    HA   CYS  33           HA       CYS  33   7.394   2.168   0.440
   12    QB   CYS  33           QB       CYS  33   7.655   2.169   3.032
   13    H    CYS  34           HN       CYS  34   6.262  -0.605   2.491
   14    HA   CYS  34           HA       CYS  34   7.324  -2.386   0.446
   15    QB   CYS  34           QB       CYS  34   8.485  -3.345   2.179
   16    H    SER  35           HN       SER  35   6.531  -4.815   1.508
   17    HA   SER  35           HA       SER  35   3.672  -4.415   1.628
   18    QB   SER  35           QB       SER  35   4.398  -6.910   1.194
   19    H    CYS  36           HN       CYS  36   6.291  -4.773   3.740
   20    HA   CYS  36           HA       CYS  36   4.658  -6.210   5.698
   21    QB   CYS  36           QB       CYS  36   6.812  -6.754   6.370
   22    H    CYS  37           HN       CYS  37   6.146  -3.174   4.735
   23    HA   CYS  37           HA       CYS  37   5.145  -1.990   7.207
   24    QB   CYS  37           QB       CYS  37   7.394  -0.859   6.755
   25    HA   PRO  38           HA       PRO  38   4.058   0.060   3.138
   26    QB   PRO  38           QB       PRO  38   2.050  -1.157   2.549
   27    QG   PRO  38           QG       PRO  38   1.810  -3.033   3.791
   28    QD   PRO  38           QD       PRO  38   3.418  -2.928   5.484
   29    H    VAL  39           HN       VAL  39   4.503   1.592   5.059
   30    HA   VAL  39           HA       VAL  39   2.467   3.460   5.082
   31    HB   VAL  39           HB       VAL  39   2.202   3.078   7.759
   32    QG1  VAL  39           QG1      VAL  39   0.248   2.627   6.338
   33    QG2  VAL  39           QG2      VAL  39   2.382   0.645   7.457
   34    QQG  VAL  39           QQG      VAL  39   1.315   1.636   6.897
   35    H    GLY  40           HN       GLY  40   4.870   4.015   4.414
   36    QA   GLY  40           QA       GLY  40   6.437   5.392   5.377
   37    H    CYS  41           HN       CYS  41   6.456   2.539   6.702
   38    HA   CYS  41           HA       CYS  41   6.388   2.776   9.332
   39    QB   CYS  41           QB       CYS  41   7.269   0.807   8.182
   40    H    ALA  42           HN       ALA  42   8.022   3.101  11.065
   41    HA   ALA  42           HA       ALA  42   9.450   5.438  10.792
   42    QB   ALA  42           QB       ALA  42   9.691   4.119  12.866
   43    H    LYS  43           HN       LYS  43  10.893   2.113  11.128
   44    HA   LYS  43           HA       LYS  43  13.445   2.865  10.408
   45    QB   LYS  43           QB       LYS  43  12.427   0.348  10.383
   46    QG   LYS  43           QG       LYS  43  14.808   0.981  10.747
   47    QD   LYS  43           QD       LYS  43  13.848  -0.753  12.268
   48    QE   LYS  43           QE       LYS  43  16.292  -0.865  11.751
   49    H    CYS  44           HN       CYS  44  10.560   2.659   8.486
   50    HA   CYS  44           HA       CYS  44  12.212   2.708   6.067
   51    QB   CYS  44           QB       CYS  44   9.681   1.958   5.738
   52    H    SER  45           HN       SER  45  11.598   4.909   8.059
   53    HA   SER  45           HA       SER  45   9.626   6.560   7.515
   54    QB   SER  45           QB       SER  45  12.007   7.792   7.857
   55    H    GLN  46           HN       GLN  46  12.786   7.230   5.857
   56    HA   GLN  46           HA       GLN  46  11.244   7.661   3.422
   57    QB   GLN  46           QB       GLN  46  12.646   9.631   4.464
   58    QG   GLN  46           QG       GLN  46  13.324  10.066   2.291
   59    H    GLY  47           HN       GLY  47  12.281   5.202   3.753
   60    QA   GLY  47           QA       GLY  47  14.499   4.876   2.316
   61    H    CYS  48           HN       CYS  48  12.903   2.873   1.237
   62    HA   CYS  48           HA       CYS  48  12.020   1.143   3.189
   63    QB   CYS  48           QB       CYS  48  12.068   0.814   0.587
   64    H    ILE  49           HN       ILE  49  13.823   1.050   4.749
   65    HA   ILE  49           HA       ILE  49  16.230  -0.277   3.816
   66    HB   ILE  49           HB       ILE  49  17.147   0.272   5.949
   67    QG1  ILE  49           QG1      ILE  49  14.877   1.196   7.085
   68    QG2  ILE  49           QG2      ILE  49  16.546   2.452   5.013
   69    QD1  ILE  49           QD1      ILE  49  15.891  -0.582   8.184
   70    H    CYS  50           HN       CYS  50  13.339  -1.461   4.117
   71    HA   CYS  50           HA       CYS  50  14.172  -3.698   5.818
   72    QB   CYS  50           QB       CYS  50  11.869  -2.594   6.071
   73    H    LYS  51           HN       LYS  51  15.005  -5.208   4.384
   74    HA   LYS  51           HA       LYS  51  13.297  -5.868   2.093
   75    QB   LYS  51           QB       LYS  51  15.796  -5.975   1.366
   76    QG   LYS  51           QG       LYS  51  15.702  -3.665   1.259
   77    QD   LYS  51           QD       LYS  51  13.315  -3.596   1.128
   78    QE   LYS  51           QE       LYS  51  14.159  -3.743  -1.201
   79    H    GLU  52           HN       GLU  52  12.556  -7.301   4.037
   80    HA   GLU  52           HA       GLU  52  13.358  -9.860   3.487
   81    QB   GLU  52           QB       GLU  52  15.071  -9.045   5.293
   82    QG   GLU  52           QG       GLU  52  14.013 -11.142   6.074
   83    H    ALA  53           HN       ALA  53  11.226 -10.498   3.616
   84    HA   ALA  53           HA       ALA  53  10.055 -11.186   5.960
   85    QB   ALA  53           QB       ALA  53   9.195  -8.871   6.020
   86    H    SER  54           HN       SER  54   9.553 -12.925   4.542
   87    HA   SER  54           HA       SER  54   7.913 -12.306   2.267
   88    QB   SER  54           QB       SER  54   9.031 -14.722   2.904
   89    H    ASP  55           HN       ASP  55   6.775 -11.616   4.836
   90    HA   ASP  55           HA       ASP  55   4.282 -12.219   4.700
   91    QB   ASP  55           QB       ASP  55   5.126 -14.526   5.943
   92    H    LYS  56           HN       LYS  56   7.177 -11.803   6.528
   93    HA   LYS  56           HA       LYS  56   5.928 -10.150   8.425
   94    QB   LYS  56           QB       LYS  56   5.891 -12.509   9.439
   95    QG   LYS  56           QG       LYS  56   7.034 -10.849  10.926
   96    QD   LYS  56           QD       LYS  56   5.784 -12.642  12.076
   97    QE   LYS  56           QE       LYS  56   8.163 -12.718  12.724
   98    H    CYS  57           HN       CYS  57   7.491  -8.927   9.615
   99    HA   CYS  57           HA       CYS  57  10.239  -9.491   8.766
  100    QB   CYS  57           QB       CYS  57   9.651  -7.386   7.967
  101    H    SER  58           HN       SER  58  11.882  -8.532  10.365
  102    HA   SER  58           HA       SER  58  10.743  -8.244  13.015
  103    QB   SER  58           QB       SER  58  12.027 -10.118  13.495
  104    H    CYS  59           HN       CYS  59  12.118  -6.584  10.773
  105    HA   CYS  59           HA       CYS  59  14.434  -5.702  12.326
  106    QB   CYS  59           QB       CYS  59  15.036  -5.114  10.154
  107    H    CYS  60           HN       CYS  60  11.147  -5.089  11.605
  108    HA   CYS  60           HA       CYS  60  11.474  -2.337  12.528
  109    QB   CYS  60           QB       CYS  60   9.658  -2.296  10.708
  110    H    ALA  61           HN       ALA  61   8.454  -3.924  11.449
  111    HA   ALA  61           HA       ALA  61   7.640  -4.062  14.268
  112    QB   ALA  61           QB       ALA  61   5.903  -3.348  12.664
   
  No H/Q in entry =         112