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 1e91_1_B

DATA FIRST_RESID 1

DATA SEQUENCE NIQMLLEAAD YLE


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

   1    N   HA     0.000     4.737     4.740    -0.005     0.000     0.220
   1    N    C     0.000   175.509   175.510    -0.002     0.000     1.280
   1    N   CA     0.000    53.048    53.050    -0.003     0.000     0.885
   1    N   CB     0.000    38.486    38.487    -0.002     0.000     1.341
   2    I    N     1.501   122.071   120.570    -0.000     0.000     2.361
   2    I   HA    -0.258     3.913     4.170     0.003     0.000     0.251
   2    I    C     1.440   177.558   176.117     0.002     0.000     1.133
   2    I   CA     1.850    63.151    61.300     0.002     0.000     1.413
   2    I   CB    -1.228    36.773    38.000     0.002     0.000     1.073
   2    I   HN     0.014     8.224     8.210    -0.001     0.000     0.424
   3    Q    N     0.161   119.961   119.800    -0.000     0.000     2.096
   3    Q   HA    -0.304     4.037     4.340     0.002     0.000     0.204
   3    Q    C     2.525   178.523   176.000    -0.002     0.000     0.982
   3    Q   CA     3.300    59.102    55.803    -0.001     0.000     0.850
   3    Q   CB    -0.642    28.094    28.738    -0.004     0.000     0.901
   3    Q   HN     0.463     8.712     8.270    -0.001     0.020     0.422
   4    M    N    -0.800   118.797   119.600    -0.005     0.000     2.099
   4    M   HA    -0.293     4.177     4.480    -0.016     0.000     0.262
   4    M    C     2.458   178.758   176.300     0.000     0.000     1.067
   4    M   CA     2.879    58.173    55.300    -0.009     0.000     1.124
   4    M   CB    -0.482    32.110    32.600    -0.013     0.000     1.353
   4    M   HN    -0.663     7.615     8.290    -0.005     0.009     0.410
   5    L    N    -1.413   119.813   121.223     0.005     0.000     2.027
   5    L   HA    -0.352     3.998     4.340     0.017     0.000     0.206
   5    L    C     2.214   179.096   176.870     0.019     0.000     1.074
   5    L   CA     2.575    57.423    54.840     0.013     0.000     0.745
   5    L   CB    -0.668    41.398    42.059     0.011     0.000     0.898
   5    L   HN    -0.800     7.431     8.230     0.003     0.000     0.433
   6    L    N    -1.506   119.725   121.223     0.014     0.000     2.012
   6    L   HA    -0.415     3.936     4.340     0.017     0.000     0.210
   6    L    C     2.019   178.903   176.870     0.024     0.000     1.073
   6    L   CA     3.358    58.208    54.840     0.017     0.000     0.748
   6    L   CB    -0.355    41.711    42.059     0.011     0.000     0.891
   6    L   HN     0.323     8.558     8.230     0.010     0.000     0.431
   7    E    N    -1.277   118.936   120.200     0.021     0.000     2.106
   7    E   HA    -0.303     4.066     4.350     0.032     0.000     0.192
   7    E    C     2.029   178.663   176.600     0.056     0.000     0.984
   7    E   CA     2.252    58.669    56.400     0.029     0.000     0.806
   7    E   CB    -0.389    29.318    29.700     0.011     0.000     0.750
   7    E   HN    -0.253     8.115     8.360     0.014     0.000     0.458
   8    A    N    -0.795   122.056   122.820     0.051     0.000     1.917
   8    A   HA    -0.332     4.055     4.320     0.112     0.000     0.219
   8    A    C     1.869   179.530   177.584     0.127     0.000     1.182
   8    A   CA     3.017    55.110    52.037     0.094     0.000     0.633
   8    A   CB    -1.068    17.970    19.000     0.063     0.000     0.819
   8    A   HN     0.042     8.024     8.150     0.031     0.186     0.448
   9    A    N    -2.500   120.365   122.820     0.075     0.000     1.892
   9    A   HA    -0.398     3.953     4.320     0.051     0.000     0.218
   9    A    C     1.469   179.088   177.584     0.058     0.000     1.188
   9    A   CA     3.368    55.439    52.037     0.056     0.000     0.631
   9    A   CB    -0.971    18.049    19.000     0.034     0.000     0.822
   9    A   HN    -0.240     7.935     8.150     0.056     0.009     0.447
  10    D    N    -1.495   118.946   120.400     0.068     0.000     2.144
  10    D   HA    -0.244     4.417     4.640     0.037     0.000     0.199
  10    D    C     1.613   177.967   176.300     0.091     0.000     0.984
  10    D   CA     2.578    56.616    54.000     0.063     0.000     0.834
  10    D   CB    -0.195    40.641    40.800     0.061     0.000     0.955
  10    D   HN    -0.621     7.790     8.370     0.067     0.000     0.465
  11    Y    N    -0.124   120.176   120.300    -0.000     0.000     2.070
  11    Y   HA    -0.367     4.183     4.550    -0.000     0.000     0.280
  11    Y    C     1.310   177.210   175.900    -0.000     0.000     1.148
  11    Y   CA     3.164    61.264    58.100    -0.000     0.000     1.125
  11    Y   CB     0.407    38.867    38.460    -0.000     0.000     0.975
  11    Y   HN    -0.636     7.686     8.280     0.230     0.096     0.492
  12    L    N    -2.182   118.969   121.223    -0.120     0.000     2.017
  12    L   HA    -0.321     3.776     4.340    -0.405     0.000     0.208
  12    L    C     1.351   178.131   176.870    -0.150     0.000     1.073
  12    L   CA     1.589    56.304    54.840    -0.207     0.000     0.745
  12    L   CB     0.207    42.233    42.059    -0.054     0.000     0.894
  12    L   HN    -0.411     7.877     8.230     0.096     0.000     0.432
  13    E    N     0.000   120.157   120.200    -0.071     0.000     0.000
  13    E   HA     0.000     4.320     4.350    -0.051     0.000     0.000
  13    E   CA     0.000    56.370    56.400    -0.050     0.000     0.000
  13    E   CB     0.000    29.689    29.700    -0.018     0.000     0.000
  13    E   HN     0.000     8.340     8.360    -0.033     0.000     0.000