REMARK SPARTA+ Protein Chemical Shift Prediction Table
REMARK  
REMARK  All chemical shifts are reported in ppm:
REMARK  
REMARK  SS_SHIFT is the predicted secondary chemical shift.
REMARK  SHIFT    is the predicted chemical shift.
REMARK  RC_SHIFT is the random coil chemical shift.
REMARK  HM_SHIFT is the ring current shift; a correction
REMARK           of 0.6 times this value is applied.
REMARK  EF_SHIFT is the adjustment for electric field effect,
REMARK           applied to proton shifts only.
REMARK  SIGMA    is the estimated prediction error.
REMARK  
REMARK Reference:
REMARK  Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR
REMARK  chemical shift prediction by means of an artificial neural network.
REMARK  J. Biomol. NMR 48, 13-22 (2010).

DATA SOURCE 2izx_1_C

DATA FIRST_RESID 4

DATA SEQUENCE QIEYLAKQIV DNAIQQAK


VARS   RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA 
FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f

   4    Q   HA     0.000       nan     4.340       nan     0.000     0.214
   4    Q    C     0.000   176.048   176.000     0.081     0.000     1.003
   4    Q   CA     0.000    55.847    55.803     0.074     0.000     1.022
   4    Q   CB     0.000    28.778    28.738     0.066     0.000     1.108
   5    I    N     0.209   120.808   120.570     0.049     0.000     2.248
   5    I   HA    -0.304     3.866     4.170    -0.000     0.000     0.248
   5    I    C     2.077   178.214   176.117     0.034     0.000     1.107
   5    I   CA     2.155    63.474    61.300     0.032     0.000     1.373
   5    I   CB     0.062    38.073    38.000     0.018     0.000     1.055
   5    I   HN     0.963       nan     8.210       nan     0.000     0.418
   6    E    N    -0.162   120.070   120.200     0.054     0.000     2.106
   6    E   HA    -0.253     4.097     4.350    -0.000     0.000     0.192
   6    E    C     1.916   178.563   176.600     0.079     0.000     0.984
   6    E   CA     1.195    57.627    56.400     0.055     0.000     0.806
   6    E   CB    -0.323    29.414    29.700     0.062     0.000     0.750
   6    E   HN     0.498       nan     8.360       nan     0.000     0.458
   7    Y    N     0.443   120.743   120.300    -0.000     0.000     2.220
   7    Y   HA    -0.073     4.477     4.550    -0.000     0.000     0.291
   7    Y    C     1.961   177.861   175.900    -0.000     0.000     1.129
   7    Y   CA     0.748    58.848    58.100    -0.000     0.000     1.161
   7    Y   CB    -0.282    38.178    38.460    -0.000     0.000     0.997
   7    Y   HN     0.085       nan     8.280       nan     0.000     0.522
   8    L    N     0.804   121.964   121.223    -0.106     0.000     2.042
   8    L   HA    -0.151     4.188     4.340    -0.000     0.000     0.210
   8    L    C     2.415   179.186   176.870    -0.166     0.000     1.076
   8    L   CA     2.295    57.038    54.840    -0.162     0.000     0.749
   8    L   CB    -1.360    40.672    42.059    -0.045     0.000     0.893
   8    L   HN     0.247       nan     8.230       nan     0.000     0.432
   9    A    N    -0.651   122.109   122.820    -0.099     0.000     1.902
   9    A   HA    -0.274     4.046     4.320    -0.000     0.000     0.217
   9    A    C     2.460   179.981   177.584    -0.106     0.000     1.181
   9    A   CA     1.982    53.973    52.037    -0.078     0.000     0.623
   9    A   CB    -0.661    18.316    19.000    -0.038     0.000     0.818
   9    A   HN     0.542       nan     8.150       nan     0.000     0.443
  10    K    N    -0.411   119.906   120.400    -0.138     0.000     2.032
  10    K   HA    -0.230     4.090     4.320    -0.000     0.000     0.209
  10    K    C     2.206   178.687   176.600    -0.198     0.000     1.048
  10    K   CA     1.813    58.017    56.287    -0.138     0.000     0.927
  10    K   CB    -0.247    32.187    32.500    -0.110     0.000     0.712
  10    K   HN     0.638       nan     8.250       nan     0.000     0.441
  11    Q    N     0.283   119.872   119.800    -0.351     0.000     2.084
  11    Q   HA    -0.130     4.210     4.340    -0.000     0.000     0.202
  11    Q    C     2.220   178.128   176.000    -0.153     0.000     0.978
  11    Q   CA     1.616    57.249    55.803    -0.284     0.000     0.844
  11    Q   CB    -0.088    28.429    28.738    -0.369     0.000     0.898
  11    Q   HN     0.403       nan     8.270       nan     0.000     0.426
  12    I    N    -0.142   120.348   120.570    -0.134     0.000     2.179
  12    I   HA    -0.254     3.916     4.170    -0.000     0.000     0.242
  12    I    C     2.193   178.272   176.117    -0.062     0.000     1.088
  12    I   CA     0.832    62.084    61.300    -0.081     0.000     1.357
  12    I   CB    -0.200    37.760    38.000    -0.067     0.000     1.051
  12    I   HN     0.039       nan     8.210       nan     0.000     0.409
  13    V    N     0.668   120.544   119.914    -0.063     0.000     2.307
  13    V   HA    -0.285     3.835     4.120    -0.000     0.000     0.245
  13    V    C     2.055   178.126   176.094    -0.039     0.000     1.045
  13    V   CA     1.957    64.231    62.300    -0.044     0.000     1.024
  13    V   CB    -0.631    31.169    31.823    -0.038     0.000     0.651
  13    V   HN     0.387       nan     8.190       nan     0.000     0.449
  14    D    N    -0.017   120.354   120.400    -0.049     0.000     2.144
  14    D   HA    -0.169     4.471     4.640    -0.000     0.000     0.199
  14    D    C     2.043   178.325   176.300    -0.030     0.000     0.984
  14    D   CA     1.616    55.594    54.000    -0.035     0.000     0.834
  14    D   CB    -0.410    40.368    40.800    -0.037     0.000     0.955
  14    D   HN     0.509       nan     8.370       nan     0.000     0.465
  15    N    N     0.449   119.126   118.700    -0.039     0.000     2.188
  15    N   HA    -0.103     4.637     4.740    -0.000     0.000     0.184
  15    N    C     1.594   177.090   175.510    -0.023     0.000     1.018
  15    N   CA     1.527    54.559    53.050    -0.030     0.000     0.858
  15    N   CB    -0.056    38.410    38.487    -0.035     0.000     0.989
  15    N   HN     0.048       nan     8.380       nan     0.000     0.426
  16    A    N     0.426   123.231   122.820    -0.025     0.000     1.933
  16    A   HA    -0.038     4.282     4.320    -0.000     0.000     0.218
  16    A    C     2.242   179.817   177.584    -0.015     0.000     1.175
  16    A   CA     1.051    53.076    52.037    -0.019     0.000     0.628
  16    A   CB    -0.710    18.278    19.000    -0.020     0.000     0.814
  16    A   HN     0.407       nan     8.150       nan     0.000     0.444
  17    I    N    -0.677   119.884   120.570    -0.016     0.000     2.252
  17    I   HA    -0.246     3.924     4.170    -0.000     0.000     0.245
  17    I    C     2.661   178.772   176.117    -0.009     0.000     1.102
  17    I   CA     1.030    62.323    61.300    -0.011     0.000     1.385
  17    I   CB    -0.316    37.678    38.000    -0.011     0.000     1.064
  17    I   HN     0.296       nan     8.210       nan     0.000     0.414
  18    Q    N     0.593   120.387   119.800    -0.010     0.000     2.124
  18    Q   HA    -0.240     4.100     4.340    -0.000     0.000     0.202
  18    Q    C     2.157   178.153   176.000    -0.007     0.000     0.977
  18    Q   CA     1.615    57.413    55.803    -0.008     0.000     0.850
  18    Q   CB    -0.359    28.374    28.738    -0.008     0.000     0.901
  18    Q   HN     0.620       nan     8.270       nan     0.000     0.429
  19    Q    N    -0.379   119.416   119.800    -0.009     0.000     2.167
  19    Q   HA    -0.027     4.312     4.340    -0.000     0.000     0.202
  19    Q    C     1.950   177.946   176.000    -0.006     0.000     0.970
  19    Q   CA     1.115    56.913    55.803    -0.008     0.000     0.855
  19    Q   CB    -0.085    28.648    28.738    -0.009     0.000     0.911
  19    Q   HN     0.352       nan     8.270       nan     0.000     0.438
  20    A    N     1.198   124.014   122.820    -0.007     0.000     1.969
  20    A   HA    -0.093     4.226     4.320    -0.000     0.000     0.218
  20    A    C     1.021   178.602   177.584    -0.004     0.000     1.169
  20    A   CA     0.767    52.801    52.037    -0.006     0.000     0.635
  20    A   CB    -0.030    18.966    19.000    -0.006     0.000     0.810
  20    A   HN     0.115       nan     8.150       nan     0.000     0.445
  21    K    N     0.000   120.397   120.400    -0.004     0.000     0.000
  21    K   HA     0.000     4.320     4.320    -0.000     0.000     0.000
  21    K   CA     0.000    56.285    56.287    -0.003     0.000     0.000
  21    K   CB     0.000    32.498    32.500    -0.003     0.000     0.000
  21    K   HN     0.000       nan     8.250       nan     0.000     0.000