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 1f0h_1_A

DATA FIRST_RESID 1

DATA SEQUENCE KAKLFKKIGI 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     4.317     4.320    -0.005     0.000     0.191
   1    K    C     0.000   176.591   176.600    -0.015     0.000     0.988
   1    K   CA     0.000    56.281    56.287    -0.010     0.000     0.838
   1    K   CB     0.000    32.494    32.500    -0.009     0.000     1.064
   2    A    N     4.100   126.912   122.820    -0.013     0.000     2.679
   2    A   HA     0.251     4.553     4.320    -0.030     0.000     0.288
   2    A    C    -1.008   176.571   177.584    -0.010     0.000     1.160
   2    A   CA     0.255    52.278    52.037    -0.024     0.000     0.763
   2    A   CB     0.694    19.671    19.000    -0.039     0.000     1.270
   2    A   HN     0.265     8.411     8.150    -0.006     0.000     0.417
   3    K    N     3.792   124.191   120.400    -0.001     0.000     2.664
   3    K   HA     0.267     4.614     4.320     0.044     0.000     0.234
   3    K    C    -0.758   175.860   176.600     0.030     0.000     0.980
   3    K   CA     0.463    56.766    56.287     0.026     0.000     0.996
   3    K   CB     0.473    32.990    32.500     0.028     0.000     1.190
   3    K   HN     0.134     8.379     8.250    -0.008     0.000     0.479
   4    L    N    -2.571   118.675   121.223     0.038     0.000     3.693
   4    L   HA     0.277     4.651     4.340     0.055     0.000     0.357
   4    L    C    -0.133   176.799   176.870     0.104     0.000     1.330
   4    L   CA     0.434    55.301    54.840     0.044     0.000     1.046
   4    L   CB     0.563    42.616    42.059    -0.009     0.000     1.407
   4    L   HN     0.015     8.267     8.230     0.036     0.000     0.614
   5    F    N     4.143   124.095   119.950     0.004     0.000     2.685
   5    F   HA    -0.016     4.515     4.527     0.007     0.000     0.349
   5    F    C    -0.358   175.448   175.800     0.010     0.000     1.294
   5    F   CA    -1.284    56.720    58.000     0.007     0.000     1.201
   5    F   CB    -1.367    37.636    39.000     0.005     0.000     1.615
   5    F   HN    -0.156     8.292     8.300     0.246     0.000     0.674
   6    K    N     1.506   122.077   120.400     0.285     0.000     2.586
   6    K   HA     0.131     4.526     4.320     0.124     0.000     0.198
   6    K    C    -0.843   175.838   176.600     0.137     0.000     1.170
   6    K   CA    -0.328    56.053    56.287     0.157     0.000     1.069
   6    K   CB     1.280    33.843    32.500     0.104     0.000     0.944
   6    K   HN     0.128     8.491     8.250     0.242     0.032     0.572
   7    K    N     0.070   120.575   120.400     0.175     0.000     2.464
   7    K   HA     0.194     4.578     4.320     0.108     0.000     0.253
   7    K    C    -1.002   175.687   176.600     0.149     0.000     0.933
   7    K   CA     0.051    56.417    56.287     0.132     0.000     0.801
   7    K   CB     2.038    34.605    32.500     0.111     0.000     1.271
   7    K   HN    -0.137     8.261     8.250     0.246     0.000     0.430
   8    I    N     0.798   121.439   120.570     0.119     0.000     4.442
   8    I   HA     0.171     4.421     4.170     0.134     0.000     0.331
   8    I    C     0.997   177.172   176.117     0.096     0.000     1.364
   8    I   CA     0.053    61.422    61.300     0.114     0.000     1.207
   8    I   CB     1.399    39.456    38.000     0.095     0.000     1.298
   8    I   HN     0.443     8.714     8.210     0.101     0.000     0.463
   9    G    N     1.183   110.043   108.800     0.099     0.000     3.262
   9    G  HA2     0.112     4.117     3.960     0.075     0.000     0.228
   9    G  HA3     0.112     4.119     3.960     0.078     0.000     0.228
   9    G    C     0.225   175.217   174.900     0.153     0.000     1.197
   9    G   CA     0.214    45.371    45.100     0.095     0.000     0.819
   9    G   HN     0.181     8.533     8.290     0.102     0.000     0.531
  10    I    N     0.362   121.036   120.570     0.174     0.000     3.428
  10    I   HA    -0.130     4.312     4.170     0.454     0.000     0.286
  10    I    C     0.666   176.908   176.117     0.208     0.000     1.287
  10    I   CA     0.300    61.748    61.300     0.247     0.000     1.396
  10    I   CB    -0.486    37.585    38.000     0.119     0.000     1.062
  10    I   HN    -0.211     7.979     8.210     0.136     0.102     0.471
  11    G    N     0.024   108.910   108.800     0.142     0.000     2.771
  11    G  HA2    -0.450     3.571     3.960     0.101     0.000     0.214
  11    G  HA3    -0.450     3.560     3.960     0.083     0.000     0.214
  11    G    C     0.893   175.883   174.900     0.150     0.000     1.331
  11    G   CA     2.084    47.252    45.100     0.114     0.000     0.812
  11    G   HN    -0.490     7.806     8.290     0.122     0.067     0.628
  12    K    N     1.618   122.082   120.400     0.107     0.000     2.189
  12    K   HA    -0.375     3.968     4.320     0.037     0.000     0.207
  12    K    C     2.008   178.747   176.600     0.231     0.000     1.046
  12    K   CA     2.540    58.883    56.287     0.094     0.000     0.928
  12    K   CB    -0.355    32.155    32.500     0.015     0.000     0.720
  12    K   HN    -0.067     8.227     8.250     0.073     0.000     0.458
  13    F    N     0.498   120.486   119.950     0.063     0.000     2.095
  13    F   HA    -0.242     4.325     4.527     0.067     0.000     0.298
  13    F    C     1.918   177.770   175.800     0.087     0.000     1.104
  13    F   CA     1.166    59.206    58.000     0.068     0.000     1.232
  13    F   CB    -0.464    38.564    39.000     0.046     0.000     0.987
  13    F   HN    -0.513     7.869     8.300     0.317     0.108     0.475
  14    L    N    -3.139   118.266   121.223     0.303     0.000     2.349
  14    L   HA    -0.475     3.894     4.340     0.047     0.000     0.220
  14    L    C     1.655   178.638   176.870     0.187     0.000     1.130
  14    L   CA     2.490    57.417    54.840     0.145     0.000     0.791
  14    L   CB    -0.678    41.440    42.059     0.098     0.000     0.918
  14    L   HN    -0.110     8.206     8.230     0.288     0.086     0.444
  15    H    N    -0.988   118.161   119.070     0.132     0.000     2.436
  15    H   HA    -0.127     4.473     4.556     0.074     0.000     0.294
  15    H    C     2.228   177.626   175.328     0.116     0.000     1.048
  15    H   CA     3.472    59.578    56.048     0.098     0.000     1.353
  15    H   CB     0.506    30.317    29.762     0.081     0.000     1.414
  15    H   HN    -0.183     8.128     8.280     0.380     0.196     0.536
  16    S    N    -0.572   115.291   115.700     0.272     0.000     2.447
  16    S   HA    -0.266     4.302     4.470     0.165     0.000     0.233
  16    S    C     1.079   175.798   174.600     0.199     0.000     1.006
  16    S   CA     2.743    61.075    58.200     0.221     0.000     0.957
  16    S   CB     0.035    63.406    63.200     0.286     0.000     0.773
  16    S   HN    -0.188     8.221     8.310     0.353     0.113     0.507
  17    A    N     0.291   123.214   122.820     0.173     0.000     1.929
  17    A   HA    -0.274     4.141     4.320     0.157     0.000     0.216
  17    A    C     1.699   179.328   177.584     0.076     0.000     1.176
  17    A   CA     3.198    55.302    52.037     0.113     0.000     0.628
  17    A   CB    -0.625    18.395    19.000     0.034     0.000     0.816
  17    A   HN    -0.625     7.485     8.150     0.189     0.154     0.444
  18    K    N    -2.459   117.949   120.400     0.013     0.000     2.442
  18    K   HA    -0.222     4.087     4.320    -0.018     0.000     0.198
  18    K    C     0.708   177.313   176.600     0.008     0.000     1.042
  18    K   CA     1.977    58.245    56.287    -0.032     0.000     0.958
  18    K   CB    -0.430    31.979    32.500    -0.151     0.000     0.766
  18    K   HN    -0.145     8.015     8.250     0.001     0.090     0.474
  19    K    N    -3.516   116.915   120.400     0.052     0.000     2.305
  19    K   HA    -0.121     4.216     4.320     0.029     0.000     0.199
  19    K    C    -0.334   176.353   176.600     0.146     0.000     1.047
  19    K   CA     0.935    57.261    56.287     0.065     0.000     0.976
  19    K   CB     0.494    33.028    32.500     0.057     0.000     0.765
  19    K   HN    -0.729     7.365     8.250     0.069     0.198     0.474
  20    F    N     0.000   119.952   119.950     0.003     0.000     0.000
  20    F   HA     0.000     4.531     4.527     0.006     0.000     0.000
  20    F   CA     0.000    58.003    58.000     0.005     0.000     0.000
  20    F   CB     0.000    39.011    39.000     0.018     0.000     0.000
  20    F   HN     0.000     8.305     8.300     0.268     0.156     0.000