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 1f0d_1_A

DATA FIRST_RESID 1

DATA SEQUENCE KWKLFKKIGI GKFLHSAKKF


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    K   HA     0.000     4.206     4.320    -0.189     0.000     0.191
   1    K    C     0.000   176.455   176.600    -0.242     0.000     0.988
   1    K   CA     0.000    56.172    56.287    -0.191     0.000     0.838
   1    K   CB     0.000    32.351    32.500    -0.249     0.000     1.064
   2    W    N    -0.753   120.532   121.300    -0.025     0.000     2.698
   2    W   HA     0.021     4.676     4.660    -0.008     0.000     0.445
   2    W    C    -0.636   175.887   176.519     0.007     0.000     1.013
   2    W   CA    -0.481    56.859    57.345    -0.008     0.000     1.202
   2    W   CB     1.021    30.477    29.460    -0.006     0.000     1.453
   2    W   HN    -0.466     7.786     8.180     0.120     0.000     0.610
   3    K    N     1.207   121.870   120.400     0.438     0.000     3.226
   3    K   HA     0.012     4.448     4.320     0.193     0.000     0.268
   3    K    C    -0.990   175.686   176.600     0.126     0.000     1.217
   3    K   CA     0.042    56.444    56.287     0.191     0.000     1.242
   3    K   CB    -1.332    31.215    32.500     0.078     0.000     1.389
   3    K   HN     0.145     8.668     8.250     0.456     0.000     0.406
   4    L    N     0.449   121.788   121.223     0.192     0.000     2.115
   4    L   HA    -0.071     4.332     4.340     0.105     0.000     0.200
   4    L    C     1.002   178.025   176.870     0.255     0.000     1.094
   4    L   CA     2.376    57.327    54.840     0.186     0.000     0.769
   4    L   CB     0.315    42.509    42.059     0.224     0.000     0.931
   4    L   HN    -0.470     7.802     8.230     0.245     0.105     0.455
   5    F    N    -0.857   119.111   119.950     0.030     0.000     2.269
   5    F   HA    -0.282     4.251     4.527     0.009     0.000     0.301
   5    F    C     1.846   177.650   175.800     0.007     0.000     1.082
   5    F   CA     2.483    60.492    58.000     0.016     0.000     1.360
   5    F   CB    -0.312    38.701    39.000     0.021     0.000     1.041
   5    F   HN     0.189     8.760     8.300     0.451     0.000     0.512
   6    K    N    -3.886   116.622   120.400     0.181     0.000     2.525
   6    K   HA    -0.068     4.292     4.320     0.067     0.000     0.192
   6    K    C     0.535   177.143   176.600     0.013     0.000     1.029
   6    K   CA     1.150    57.485    56.287     0.081     0.000     1.029
   6    K   CB    -0.233    32.322    32.500     0.091     0.000     0.814
   6    K   HN     0.152     8.510     8.250     0.222     0.026     0.503
   7    K    N    -1.585   118.811   120.400    -0.007     0.000     3.199
   7    K   HA     0.167     4.421     4.320    -0.110     0.000     0.181
   7    K    C    -0.689   175.837   176.600    -0.123     0.000     1.067
   7    K   CA    -0.470    55.760    56.287    -0.094     0.000     1.021
   7    K   CB     0.892    33.324    32.500    -0.112     0.000     0.688
   7    K   HN    -0.367     7.696     8.250     0.040     0.211     0.415
   8    I    N     0.304   120.826   120.570    -0.080     0.000     2.479
   8    I   HA    -0.524     3.652     4.170    -0.021    -0.019     0.258
   8    I    C     1.497   177.558   176.117    -0.094     0.000     1.165
   8    I   CA     3.824    65.082    61.300    -0.070     0.000     1.422
   8    I   CB    -0.304    37.623    38.000    -0.121     0.000     1.087
   8    I   HN    -0.592     7.574     8.210    -0.073     0.000     0.441
   9    G    N     0.531   109.246   108.800    -0.141     0.000     2.475
   9    G  HA2    -0.418     3.572     3.960     0.050     0.000     0.220
   9    G  HA3    -0.418     3.432     3.960    -0.183     0.000     0.220
   9    G    C     1.005   175.728   174.900    -0.294     0.000     1.125
   9    G   CA     1.739    46.762    45.100    -0.129     0.000     0.755
   9    G   HN    -0.174     7.979     8.290    -0.143     0.050     0.565
  10    I    N     1.206   121.490   120.570    -0.477     0.000     2.264
  10    I   HA    -0.475     3.305     4.170    -0.650     0.000     0.248
  10    I    C     1.357   177.466   176.117    -0.014     0.000     1.111
  10    I   CA     2.930    64.007    61.300    -0.372     0.000     1.382
  10    I   CB    -0.122    37.720    38.000    -0.264     0.000     1.060
  10    I   HN     0.381     8.205     8.210    -0.406     0.142     0.418
  11    G    N    -2.338   106.464   108.800     0.003     0.000     2.402
  11    G  HA2    -0.274     3.725     3.960     0.065     0.000     0.216
  11    G  HA3    -0.274     3.714     3.960     0.046     0.000     0.216
  11    G    C     1.627   176.610   174.900     0.138     0.000     1.162
  11    G   CA     1.582    46.721    45.100     0.065     0.000     0.777
  11    G   HN     0.022     8.162     8.290    -0.046     0.123     0.539
  12    K    N     0.526   121.032   120.400     0.175     0.000     2.459
  12    K   HA    -0.047     4.424     4.320     0.251     0.000     0.193
  12    K    C     1.343   178.177   176.600     0.391     0.000     1.030
  12    K   CA     1.339    57.789    56.287     0.270     0.000     1.026
  12    K   CB    -0.328    32.314    32.500     0.236     0.000     0.809
  12    K   HN    -0.768     7.467     8.250     0.123     0.089     0.504
  13    F    N     0.164   120.163   119.950     0.081     0.000     2.293
  13    F   HA    -0.223     4.347     4.527     0.071     0.000     0.300
  13    F    C     1.475   177.318   175.800     0.073     0.000     1.086
  13    F   CA     2.701    60.742    58.000     0.068     0.000     1.375
  13    F   CB    -0.155    38.870    39.000     0.043     0.000     1.045
  13    F   HN     0.510     8.889     8.300     0.448     0.190     0.516
  14    L    N    -2.738   118.639   121.223     0.257     0.000     2.341
  14    L   HA    -0.181     4.234     4.340     0.125     0.000     0.214
  14    L    C     1.471   178.423   176.870     0.137     0.000     1.115
  14    L   CA     1.330    56.263    54.840     0.155     0.000     0.820
  14    L   CB    -0.837    41.303    42.059     0.134     0.000     0.944
  14    L   HN    -0.678     7.694     8.230     0.282     0.027     0.452
  15    H    N    -0.432   118.679   119.070     0.068     0.000     2.502
  15    H   HA    -0.104     4.454     4.556     0.004     0.000     0.283
  15    H    C     1.323   176.644   175.328    -0.011     0.000     1.015
  15    H   CA     2.769    58.831    56.048     0.022     0.000     1.298
  15    H   CB     0.001    29.783    29.762     0.033     0.000     1.411
  15    H   HN    -0.351     7.933     8.280     0.286     0.167     0.556
  16    S    N    -1.228   114.376   115.700    -0.160     0.000     2.439
  16    S   HA    -0.077     4.144     4.470    -0.416     0.000     0.224
  16    S    C     1.613   176.191   174.600    -0.037     0.000     1.029
  16    S   CA     1.991    60.077    58.200    -0.190     0.000     0.946
  16    S   CB     0.239    63.414    63.200    -0.042     0.000     0.797
  16    S   HN    -0.416     7.779     8.310     0.042     0.140     0.504
  17    A    N     1.512   124.350   122.820     0.031     0.000     2.119
  17    A   HA    -0.071     4.406     4.320     0.261     0.000     0.217
  17    A    C     1.117   178.708   177.584     0.012     0.000     1.153
  17    A   CA     2.395    54.495    52.037     0.106     0.000     0.692
  17    A   CB    -0.593    18.448    19.000     0.069     0.000     0.799
  17    A   HN    -0.316     7.759     8.150     0.021     0.088     0.458
  18    K    N    -3.938   116.411   120.400    -0.084     0.000     2.366
  18    K   HA    -0.114     4.175     4.320    -0.051     0.000     0.198
  18    K    C     1.110   177.566   176.600    -0.240     0.000     1.044
  18    K   CA     1.488    57.711    56.287    -0.106     0.000     0.973
  18    K   CB     0.092    32.558    32.500    -0.057     0.000     0.767
  18    K   HN    -0.542     7.494     8.250    -0.098     0.156     0.475
  19    K    N    -2.375   117.732   120.400    -0.487     0.000     2.365
  19    K   HA    -0.098     3.915     4.320    -0.511     0.000     0.197
  19    K    C     0.049   176.107   176.600    -0.904     0.000     1.042
  19    K   CA     1.009    56.820    56.287    -0.794     0.000     0.987
  19    K   CB     0.475    32.253    32.500    -1.204     0.000     0.779
  19    K   HN    -0.528     7.257     8.250    -0.486     0.173     0.484
  20    F    N     0.000   119.899   119.950    -0.085     0.000     0.000
  20    F   HA     0.000     4.491     4.527    -0.060     0.000     0.000
  20    F   CA     0.000    57.960    58.000    -0.067     0.000     0.000
  20    F   CB     0.000    38.952    39.000    -0.079     0.000     0.000
  20    F   HN     0.000     7.933     8.300    -0.357     0.153     0.000