*HEADER    METAL BINDING PROTEIN                   23-APR-04   1T2Y              
*TITLE     NMR SOLUTION STRUCTURE OF THE PROTEIN PART OF CU6-                    
*TITLE    2 NEUROSPORA CRASSA MT                                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: METALLOTHIONEIN;                                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: MT;                                                         
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE           
*SOURCE   4 SEQUENCE OF THE PEPTIDE OCCURS NATURALLY IN THE FUNGUS               
*SOURCE   5 NEUROSPORA CRASSA.                                                   
*KEYWDS    PROTEIN FOLD, NO SECONDARY STRUCTURAL ELEMENTS                        
*EXPDTA    NMR                                                                   
*AUTHOR    P.A.COBINE, R.T.MCKAY, K.ZANGGER, C.T.DAMERON, I.M.ARMITAGE           
*REVDAT   1   23-NOV-04 1T2Y    0                                                

! noe.tbl
! NcMT
set message=off echo=off end
! strong: 1.8 0.0 0.9, medium: 1.8 0.0 1.5, weak: 1.8 0.0 3.2
! CH2 and CH3 groups added 0.5 A (e.g. strong to HB# was 1.4 upper)
! NH(i)-NH(j)
assign (resid    4 and  name HN   )(resid   3 and  name HN   ) 1.8 0.0 0.9
assign (resid    4 and  name HN   )(resid   5 and  name HN   ) 1.8 0.0 0.9
assign (resid    6 and  name HN   )(resid   4 and  name HN   ) 1.8 0.0 3.2
assign (resid    6 and  name HN   )(resid   7 and  name HN   ) 1.8 0.0 0.9
assign (resid    6 and  name HN   )(resid   5 and  name HN   ) 1.8 0.0 3.2
assign (resid    7 and  name HN   )(resid   10 and  name HN   ) 1.8 0.0 3.2
assign (resid    8 and  name HN   )(resid   7 and  name HN   ) 1.8 0.0 3.2
assign (resid    8 and  name HN   )(resid   9 and  name HN   ) 1.8 0.0 1.5
assign (resid    9 and  name HN   )(resid   10 and  name HN   ) 1.8 0.0 1.5
assign (resid    10 and  name HN   )(resid   11 and  name HN   ) 1.8 0.0 0.9
assign (resid    13 and  name HN   )(resid   14 and  name HN   ) 1.8 0.0 0.9
assign (resid    13 and  name HN   )(resid   12 and  name HN   ) 1.8 0.0 0.9
assign (resid    15 and  name HN   )(resid   14 and  name HN   ) 1.8 0.0 3.2
assign (resid    16 and  name HN   )(resid  15 and  name HN   ) 1.8 0.0 3.2
assign (resid    16 and  name HN   )(resid   17 and  name HN   ) 1.8 0.0 1.5
assign (resid    19 and  name HN   )(resid   18 and  name HN   ) 1.8 0.0 0.9
assign (resid    20 and  name HN   )(resid   21 and  name HN   ) 1.8 0.0 3.2
assign (resid    21 and  name HN   )(resid   22 and  name HN   ) 1.8 0.0 1.5
assign (resid    23 and  name HN   )(resid   22 and  name HN   ) 1.8 0.0 0.9
assign (resid    24 and  name HN   )(resid   23 and  name HN   ) 1.8 0.0 1.5
! NH(i)-any(j)
assign (resid    21 and  name HN   )(resid   21 and  name HD2#   ) 1.8 0.0 3.7
!this restraint was a stereospecific restraint on an NH2 group
!changed to HD2# and added 0.5 A
assign (resid    2 and  name HN   )(resid   2 and  name HB#   ) 1.8 0.0 3.7
assign (resid    2 and  name HN   )(resid   2 and  name HA   ) 1.8 0.0 3.2
assign (resid    3 and  name HN   )(resid   2 and  name HB#   ) 1.8 0.0 2.0
assign (resid    3 and  name HN   )(resid   3 and  name HA   ) 1.8 0.0 1.5
assign (resid    3 and  name HN   )(resid   5 and  name HB#   ) 1.8 0.0 2.0
assign (resid    3 and  name HN   )(resid   2 and  name HA   ) 1.8 0.0 0.9
assign (resid    3 and  name HN   )(resid   3 and  name HB#   ) 1.8 0.0 1.4
assign (resid    4 and  name HN   )(resid   4 and  name HA#   ) 1.8 0.0 1.4
assign (resid    4 and  name HN   )(resid   5 and  name HB#   ) 1.8 0.0 2.0
assign (resid    4 and  name HN   )(resid   3 and  name HA   ) 1.8 0.0 1.5
assign (resid    4 and  name HN   )(resid   2 and  name HA   ) 1.8 0.0 3.2
assign (resid    4 and  name HN   )(resid   2 and  name HB#   ) 1.8 0.0 3.7
assign (resid    5 and  name HN   )(resid   4 and  name HA#   ) 1.8 0.0 2.0
assign (resid    5 and  name HN   )(resid   5 and  name HB#   ) 1.8 0.0 1.4
assign (resid    5 and  name HN   )(resid   5 and  name HA   ) 1.8 0.0 1.5
assign (resid    6 and  name HN   )(resid   6 and  name HA   ) 1.8 0.0 3.2
assign (resid    6 and  name HN   )(resid   6 and  name HB#   ) 1.8 0.0 2.0
assign (resid    6 and  name HN   )(resid   5 and  name HA   ) 1.8 0.0 1.5
assign (resid    6 and  name HN   )(resid   5 and  name HB#   ) 1.8 0.0 3.7
assign (resid    7 and  name HN   )(resid   7 and  name HA#   ) 1.8 0.0 2.0
assign (resid    7 and  name HN   )(resid   5 and  name HB#   ) 1.8 0.0 1.4
assign (resid    7 and  name HN   )(resid   5 and  name HA   ) 1.8 0.0 1.5
assign (resid    7 and  name HN   )(resid   6 and  name HA   ) 1.8 0.0 1.5
assign (resid    7 and  name HN   )(resid   6 and  name HB#   ) 1.8 0.0 2.0
assign (resid    7 and  name HN   )(resid   10 and  name HB#   ) 1.8 0.0 3.7
assign (resid    8 and  name HN   )(resid   22 and  name HA   ) 1.8 0.0 3.2
assign (resid    8 and  name HN   )(resid   7 and  name HA#   ) 1.8 0.0 2.0
assign (resid    8 and  name HN   )(resid   8 and  name HB#   ) 1.8 0.0 1.4
assign (resid    8 and  name HN   )(resid   8 and  name HA   ) 1.8 0.0 1.5
assign (resid    9 and  name HN   )(resid   8 and  name HB#   ) 1.8 0.0 2.0
assign (resid    9 and  name HN   )(resid   9 and  name HB#   ) 1.8 0.0 2.0
assign (resid    9 and  name HN   )(resid   9 and  name HA   ) 1.8 0.0 1.5
assign (resid    10 and  name HN   )(resid   10 and  name HA   ) 1.8 0.0 3.2
assign (resid    10 and  name HN   )(resid   10 and  name HB#   ) 1.8 0.0 2.0
assign (resid    10 and  name HN   )(resid   8 and  name HB#   ) 1.8 0.0 3.7
assign (resid    10 and  name HN   )(resid   9 and  name HB#   ) 1.8 0.0 3.7
assign (resid    11 and  name HN   )(resid   8 and  name HB#   ) 1.8 0.0 3.7
assign (resid    11 and  name HN   )(resid   10 and  name HB#   ) 1.8 0.0 3.7
assign (resid    11 and  name HN   )(resid   11 and  name HA   ) 1.8 0.0 1.5
assign (resid    11 and  name HN   )(resid   11 and  name HB#   ) 1.8 0.0 1.4
assign (resid    12 and  name HN   )(resid   12 and  name HA   ) 1.8 0.0 1.5
assign (resid    12 and  name HN   )(resid   12 and  name HB#  ) 1.8 0.0 2.0
assign (resid    12 and  name HN   )(resid   11 and  name HA   ) 1.8 0.0 0.9
assign (resid    13 and  name HN   )(resid   13 and  name HB#   ) 1.8 0.0 2.0
assign (resid    13 and  name HN   )(resid   13 and  name HA   ) 1.8 0.0 1.5
assign (resid    13 and  name HN   )(resid   12 and  name HA   ) 1.8 0.0 1.5
assign (resid    13 and  name HN   )(resid   11 and  name HA   ) 1.8 0.0 3.2
assign (resid    13 and  name HN   )(resid   17 and  name HB#   ) 1.8 0.0 1.4
assign (resid    13 and  name HN   )(resid   12 and  name HB#   ) 1.8 0.0 3.7
assign (resid    14 and  name HN   )(resid   13 and  name HA   ) 1.8 0.0 1.5
assign (resid    14 and  name HN   )(resid   14 and  name HA#   ) 1.8 0.0 1.4
assign (resid    14 and  name HN   )(resid   12 and  name HA   ) 1.8 0.0 3.2
assign (resid    14 and  name HN   )(resid   13 and  name HB#   ) 1.8 0.0 2.0
assign (resid    15 and  name HN   )(resid   14 and  name HA#   ) 1.8 0.0 2.0
assign (resid    15 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 1.5
assign (resid    15 and  name HN   )(resid   15 and  name HB#   ) 1.8 0.0 2.0
assign (resid    16 and  name HN   )(resid   16 and  name HA#   ) 1.8 0.0 2.0
assign (resid    16 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 1.5
assign (resid    16 and  name HN   )(resid   15 and  name HB#   ) 1.8 0.0 3.7
assign (resid    17 and  name HN   )(resid   13 and  name HB#   ) 1.8 0.0 3.7
assign (resid    17 and  name HN   )(resid   16 and  name HA#   ) 1.8 0.0 1.4
assign (resid    17 and  name HN   )(resid   17 and  name HB#   ) 1.8 0.0 1.4
assign (resid    17 and  name HN   )(resid   17 and  name HA   ) 1.8 0.0 0.9
assign (resid    18 and  name HN   )(resid   18 and  name HA   ) 1.8 0.0 1.5
assign (resid    18 and  name HN   )(resid   13 and  name HB#   ) 1.8 0.0 3.7
assign (resid    19 and  name HN   )(resid   18 and  name HA   ) 1.8 0.0 1.5
assign (resid    19 and  name HN   )(resid   18 and  name HB#   ) 1.8 0.0 2.0
assign (resid    19 and  name HN   )(resid   19 and  name HB#   ) 1.8 0.0 1.4
assign (resid    19 and  name HN   )(resid   22 and  name HB#   ) 1.8 0.0 3.7
assign (resid    20 and  name HN   )(resid   19 and  name HA   ) 1.8 0.0 1.5
! above peak looks strong but might be overlapped with 19 to 19HA therefore reduced
! by one order (i.e. magnitude in question not assignment)
assign (resid    20 and  name HN   )(resid   20 and  name HB#   ) 1.8 0.0 2.0
assign (resid    20 and  name HN   )(resid   20 and  name HA   ) 1.8 0.0 1.5
assign (resid    21 and  name HN   )(resid   21 and  name HA   ) 1.8 0.0 1.5
assign (resid    21 and  name HN   )(resid   21 and  name HB#   ) 1.8 0.0 2.0
assign (resid    21 and  name HN   )(resid   21 and  name HD2#   ) 1.8 0.0 3.7
assign (resid    21 and  name HN   )(resid   19 and  name HB#   ) 1.8 0.0 2.0
assign (resid    21 and  name HN   )(resid   20 and  name HB#   ) 1.8 0.0 2.0
assign (resid    21 and  name HN   )(resid   20 and  name HA   ) 1.8 0.0 3.2
assign (resid    22 and  name HN   )(resid   22 and  name HA   ) 1.8 0.0 3.2
assign (resid    22 and  name HN   )(resid   19 and  name HB#   ) 1.8 0.0 2.0
assign (resid    22 and  name HN   )(resid   22 and  name HB#   ) 1.8 0.0 2.0
assign (resid    22 and  name HN   )(resid   19 and  name HB#   ) 1.8 0.0 2.0
assign (resid    23 and  name HN   )(resid   20 and  name HA   ) 1.8 0.0 3.2
assign (resid    23 and  name HN   )(resid   23 and  name HA#   ) 1.8 0.0 1.4
assign (resid    23 and  name HN   )(resid   22 and  name HA   ) 1.8 0.0 3.2
assign (resid    23 and  name HN   )(resid   22 and  name HB#   ) 1.8 0.0 3.7
assign (resid    24 and  name HN   )(resid   24 and  name HB#   ) 1.8 0.0 2.0
assign (resid    24 and  name HN   )(resid   23 and  name HA#   ) 1.8 0.0 2.0
assign (resid    24 and  name HN   )(resid   20 and  name HA   ) 1.8 0.0 3.2
assign (resid    24 and  name HN   )(resid   24 and  name HA   ) 1.8 0.0 1.5
assign (resid    25 and  name HN   )(resid   25 and  name HA   ) 1.8 0.0 1.5
assign (resid    25 and  name HN   )(resid   24 and  name HB#   ) 1.8 0.0 3.7
assign (resid    25 and  name HN   )(resid   24 and  name HA   ) 1.8 0.0 0.9
assign (resid    25 and  name HN   )(resid   25 and  name HB#   ) 1.8 0.0 2.0
assign (resid    25 and  name HN   )(resid   25 and  name HD#   ) 1.8 0.0 2.0
! sidechain(i)-sidechain(j)
! sidechains of asn
assign (resid    21 and  name HD2#   )(resid   21 and  name HB#   ) 1.8 0.0 1.9
assign (resid    21 and  name HD2#   )(resid   21 and  name HA   ) 1.8 0.0 2.0
assign (resid    12 and  name HD2#   )(resid   12 and  name HB#   ) 1.8 0.0 2.5
assign (resid    21 and  name HD2#   )(reside   6 and  name HB#   ) 1.8 0.0 4.2
! rest of side chains
assign (resid    2 and  name HA   )(resid   2 and  name HB#   ) 1.8 0.0 3.7
assign (resid    3 and  name HB#   )(resid   3 and  name HA   ) 1.8 0.0 1.4
assign (resid    5 and  name HA   )(resid   5 and  name HB#   ) 1.8 0.0 2.0
assign (resid    5 and  name HB#   )(resid   11 and  name HA   ) 1.8 0.0 3.7
assign (resid    8 and  name HB#   )(resid   8 and  name HA   ) 1.8 0.0 1.4
assign (resid    8 and  name HB#   )(resid   7 and  name HA#   ) 1.8 0.0 4.2
assign (resid    8 and  name HB#   )(resid   9 and  name HB#   ) 1.8 0.0 4.2
assign (resid    8 and  name HB#   )(resid   9 and  name HA   ) 1.8 0.0 3.7
assign (resid    8 and  name HB#   )(resid   11 and  name HB#   ) 1.8 0.0 4.2
assign (resid    8 and  name HB#   )(resid   22 and  name HB#   ) 1.8 0.0 4.2
assign (resid    8 and  name HB#   )(resid   22 and  name HA   ) 1.8 0.0 3.7
assign (resid    9 and  name HA   )(resid   9 and  name HB#   ) 1.8 0.0 1.4
assign (resid    10 and  name HA   )(resid   10 and  name HB#   ) 1.8 0.0 2.0
assign (resid    11 and  name HB#   )(resid   8 and  name HA   ) 1.8 0.0 2.0
assign (resid    11 and  name HB#   )(resid   11 and  name HA   ) 1.8 0.0 3.7
assign (resid    12 and  name HA   )(resid   5 and  name HB#   ) 1.8 0.0 3.7
assign (resid    12 and  name HD2#   )(resid   12 and  name HB#   ) 1.8 0.0 1.4
assign (resid    12 and  name HB#   )(resid   12 and  name HA   ) 1.8 0.0 3.7
assign (resid    12 and  name HA   )(resid   4 and  name HA#   ) 1.8 0.0 3.7
assign (resid    12 and  name HA   )(resid   23 and  name HA#   ) 1.8 0.0 3.7
assign (resid    13 and  name HB#   )(resid   13 and  name HA   ) 1.8 0.0 3.7
assign (resid    13 and  name HB#   )(resid   17 and  name HB#   ) 1.8 0.0 2.5
assign (resid    17 and  name HA   )(resid   13 and  name HB#   ) 1.8 0.0 2.0
assign (resid    17 and  name HA   )(resid   17 and  name HB#   ) 1.8 0.0 1.4
assign (resid    18 and  name HA   )(resid   18 and  name HB#   ) 1.8 0.0 2.0
assign (resid    19 and  name HB#   )(resid   19 and  name HA   ) 1.8 0.0 2.0
assign (resid    19 and  name HB#   )(resid   22 and  name HB#   ) 1.8 0.0 4.2
assign (resid    21 and  name HA   )(resid   21 and  name HB#   ) 1.8 0.0 2.0
assign (resid    21 and  name HB#   )(resid   7 and  name HA#   ) 1.8 0.0 4.2
assign (resid    22 and  name HA   )(resid   22 and  name HB#   ) 1.8 0.0 2.0
assign (resid    23 and  name HA#   )(resid   14 and  name HA#   ) 1.8 0.0 2.5
assign (resid    25 and  name HD#   )(resid   25 and  name HA   ) 1.8 0.0 3.7
assign (resid    25 and  name HB#   )(resid   25 and  name HA   ) 1.8 0.0 1.4
set message=on echo=on end


  Entry H atom name         Submitted Coord H atom name
    1   1H    GLY   1           HT1      GLY   1  -7.014  -6.541   4.240
    2   2H    GLY   1           HT2      GLY   1  -6.832  -4.899   3.846
    3   3H    GLY   1           HT3      GLY   1  -5.734  -6.046   3.243
    4   1HA   GLY   1          HA2       GLY   1  -7.121  -6.775   1.629
    5   2HA   GLY   1          HA1       GLY   1  -8.554  -6.435   2.600
    6    H    ASP   2           HN       ASP   2  -5.830  -4.300   1.729
    7    HA   ASP   2           HA       ASP   2  -5.835  -2.250   0.540
    8   1HB   ASP   2          HB2       ASP   2  -8.545  -3.096  -0.476
    9   2HB   ASP   2          HB1       ASP   2  -7.308  -2.166  -1.312
   10    H    CYS   3           HN       CYS   3  -6.223  -0.370   1.667
   11    HA   CYS   3           HA       CYS   3  -8.725   0.833   2.117
   12   1HB   CYS   3          HB2       CYS   3  -8.213  -1.470   3.767
   13   2HB   CYS   3          HB1       CYS   3  -8.304  -0.038   4.788
   14    HG   CYS   3           HG       CYS   3 -10.651  -1.310   3.334
   15    H    GLY   4           HN       GLY   4  -6.677   2.263   1.545
   16   1HA   GLY   4          HA2       GLY   4  -6.165   4.212   3.359
   17   2HA   GLY   4          HA1       GLY   4  -5.037   2.957   3.889
   18    H    CYS   5           HN       CYS   5  -5.003   2.036   0.995
   19    HA   CYS   5           HA       CYS   5  -2.653   3.527   0.207
   20   1HB   CYS   5          HB2       CYS   5  -3.849   1.029  -0.207
   21   2HB   CYS   5          HB1       CYS   5  -3.876   1.816  -1.786
   22    HG   CYS   5           HG       CYS   5  -1.185   1.791  -0.223
   23    H    SER   6           HN       SER   6  -3.104   5.577  -0.488
   24    HA   SER   6           HA       SER   6  -5.436   6.312  -2.056
   25   1HB   SER   6          HB2       SER   6  -2.985   7.508  -0.940
   26   2HB   SER   6          HB1       SER   6  -3.501   8.243  -2.455
   27    HG   SER   6           HG       SER   6  -4.460   8.737  -0.106
   28    H    GLY   7           HN       GLY   7  -3.135   4.216  -2.891
   29   1HA   GLY   7          HA2       GLY   7  -3.293   4.884  -5.760
   30   2HA   GLY   7          HA1       GLY   7  -1.669   4.774  -5.070
   31    H    ALA   8           HN       ALA   8  -1.110   2.821  -6.200
   32    HA   ALA   8           HA       ALA   8  -1.266   0.453  -6.696
   33   1HB   ALA   8          HB1       ALA   8  -0.617  -0.539  -4.735
   34   2HB   ALA   8          HB2       ALA   8  -1.915   0.229  -3.818
   35   3HB   ALA   8          HB3       ALA   8  -0.472   1.150  -4.247
   36    H    SER   9           HN       SER   9  -3.911   1.861  -6.703
   37    HA   SER   9           HA       SER   9  -6.157   1.217  -6.838
   38   1HB   SER   9          HB2       SER   9  -5.380  -1.639  -6.510
   39   2HB   SER   9          HB1       SER   9  -6.432  -0.907  -7.717
   40    HG   SER   9           HG       SER   9  -3.746  -1.386  -7.780
   41    H    SER  10           HN       SER  10  -5.005   1.845  -4.296
   42    HA   SER  10           HA       SER  10  -5.694   1.821  -2.044
   43   1HB   SER  10          HB2       SER  10  -7.870   1.178  -1.693
   44   2HB   SER  10          HB1       SER  10  -7.880   1.238  -3.453
   45    HG   SER  10           HG       SER  10  -8.674  -0.737  -2.928
   46    H    CYS  11           HN       CYS  11  -3.683  -0.062  -3.226
   47    HA   CYS  11           HA       CYS  11  -3.949  -2.580  -1.756
   48   1HB   CYS  11          HB2       CYS  11  -2.767  -2.102  -3.992
   49   2HB   CYS  11          HB1       CYS  11  -1.468  -1.397  -3.034
   50    HG   CYS  11           HG       CYS  11  -1.731  -4.290  -3.514
   51    H    ASN  12           HN       ASN  12  -4.285  -1.277   0.351
   52    HA   ASN  12           HA       ASN  12  -1.901  -0.066   1.581
   53   1HB   ASN  12          HB2       ASN  12  -4.411   0.537   1.824
   54   2HB   ASN  12          HB1       ASN  12  -4.494  -0.843   2.913
   55   1HD2  ASN  12          HD21      ASN  12  -4.838   0.497   4.812
   56   2HD2  ASN  12          HD22      ASN  12  -3.601   1.465   5.454
   57    H    CYS  13           HN       CYS  13  -2.228  -3.090   0.828
   58    HA   CYS  13           HA       CYS  13  -2.479  -4.874   2.850
   59   1HB   CYS  13          HB2       CYS  13  -0.320  -4.577   0.769
   60   2HB   CYS  13          HB1       CYS  13  -0.486  -6.031   1.754
   61    HG   CYS  13           HG       CYS  13  -3.082  -5.210   0.341
   62    H    GLY  14           HN       GLY  14  -0.002  -2.473   2.544
   63   1HA   GLY  14          HA2       GLY  14   1.593  -1.681   4.092
   64   2HA   GLY  14          HA1       GLY  14   0.734  -2.599   5.331
   65    H    SER  15           HN       SER  15   1.024  -5.101   4.985
   66    HA   SER  15           HA       SER  15   3.884  -5.656   5.130
   67   1HB   SER  15          HB2       SER  15   1.287  -7.038   5.545
   68   2HB   SER  15          HB1       SER  15   2.672  -8.065   5.190
   69    HG   SER  15           HG       SER  15   3.508  -7.578   7.071
   70    H    GLY  16           HN       GLY  16   1.654  -7.722   3.428
   71   1HA   GLY  16          HA2       GLY  16   3.319  -8.638   1.427
   72   2HA   GLY  16          HA1       GLY  16   1.588  -8.420   1.167
   73    H    CYS  17           HN       CYS  17   1.305  -5.692   1.241
   74    HA   CYS  17           HA       CYS  17   1.672  -4.685  -1.244
   75   1HB   CYS  17          HB2       CYS  17   0.675  -3.100   0.040
   76   2HB   CYS  17          HB1       CYS  17   1.516  -3.633   1.489
   77    HG   CYS  17           HG       CYS  17   3.135  -1.769   1.214
   78    H    SER  18           HN       SER  18   3.413  -4.419  -2.605
   79    HA   SER  18           HA       SER  18   6.153  -4.624  -1.504
   80   1HB   SER  18          HB2       SER  18   4.841  -4.829  -4.200
   81   2HB   SER  18          HB1       SER  18   6.594  -4.744  -4.051
   82    HG   SER  18           HG       SER  18   4.867  -6.631  -2.811
   83    H    CYS  19           HN       CYS  19   4.950  -2.796  -4.240
   84    HA   CYS  19           HA       CYS  19   6.776  -0.778  -4.469
   85   1HB   CYS  19          HB2       CYS  19   3.761  -0.748  -4.650
   86   2HB   CYS  19          HB1       CYS  19   4.726   0.651  -5.123
   87    HG   CYS  19           HG       CYS  19   4.942  -2.147  -6.506
   88    H    SER  20           HN       SER  20   7.008   1.389  -3.608
   89    HA   SER  20           HA       SER  20   6.724   1.592  -0.742
   90   1HB   SER  20          HB2       SER  20   7.421   4.027  -1.371
   91   2HB   SER  20          HB1       SER  20   8.538   2.717  -1.746
   92    HG   SER  20           HG       SER  20   8.042   4.271  -3.484
   93    H    ASN  21           HN       ASN  21   5.120   3.357  -3.433
   94    HA   ASN  21           HA       ASN  21   3.333   4.908  -1.877
   95   1HB   ASN  21          HB2       ASN  21   3.831   4.957  -4.386
   96   2HB   ASN  21          HB1       ASN  21   2.728   3.588  -4.541
   97   1HD2  ASN  21          HD21      ASN  21   2.721   6.824  -2.915
   98   2HD2  ASN  21          HD22      ASN  21   1.123   7.194  -3.351
   99    H    CYS  22           HN       CYS  22   3.157   1.548  -2.952
  100    HA   CYS  22           HA       CYS  22   0.459   0.955  -2.295
  101   1HB   CYS  22          HB2       CYS  22   2.119  -0.443  -3.554
  102   2HB   CYS  22          HB1       CYS  22   2.938  -0.775  -2.028
  103    HG   CYS  22           HG       CYS  22   1.011  -2.604  -2.761
  104    H    GLY  23           HN       GLY  23   3.247   1.510  -0.283
  105   1HA   GLY  23          HA2       GLY  23   1.730   1.731   2.120
  106   2HA   GLY  23          HA1       GLY  23   2.490   0.139   2.084
  107    H    SER  24           HN       SER  24   3.164   3.615   1.990
  108    HA   SER  24           HA       SER  24   5.942   3.699   1.864
  109   1HB   SER  24          HB2       SER  24   5.522   5.635   3.613
  110   2HB   SER  24          HB1       SER  24   4.834   5.748   1.996
  111    HG   SER  24           HG       SER  24   3.599   5.046   4.433
  112    H    LYS  25           HN       LYS  25   7.342   4.288   3.936
  113    HA   LYS  25           HA       LYS  25   8.012   2.061   5.405
  114   1HB   LYS  25          HB2       LYS  25   8.319   4.944   5.572
  115   2HB   LYS  25          HB1       LYS  25   8.266   4.229   7.184
  116   1HG   LYS  25          HG2       LYS  25  10.409   3.592   6.915
  117   2HG   LYS  25          HG1       LYS  25   9.880   2.512   5.624
  118   1HD   LYS  25          HD2       LYS  25  10.653   3.887   3.992
  119   2HD   LYS  25          HD1       LYS  25  10.081   5.337   4.817
  120   1HE   LYS  25          HE2       LYS  25  12.073   4.700   6.501
  121   2HE   LYS  25          HE1       LYS  25  12.726   3.966   5.022
  122   1HZ   LYS  25          HZ1       LYS  25  11.731   6.752   5.316
  123   2HZ   LYS  25          HZ2       LYS  25  12.223   6.049   3.850
  124   3HZ   LYS  25          HZ3       LYS  25  13.347   6.283   5.102