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 1f0g_1_A

DATA FIRST_RESID 1

DATA SEQUENCE KLKLFKKIGI 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     4.312     4.320    -0.014     0.000     0.191
   1    K    C     0.000   176.578   176.600    -0.037     0.000     0.988
   1    K   CA     0.000    56.275    56.287    -0.020     0.000     0.838
   1    K   CB     0.000    32.489    32.500    -0.019     0.000     1.064
   2    L    N     4.393   125.590   121.223    -0.043     0.000     3.390
   2    L   HA     0.025     4.306     4.340    -0.099     0.000     0.223
   2    L    C    -1.598   175.217   176.870    -0.090     0.000     0.985
   2    L   CA     0.505    55.293    54.840    -0.087     0.000     1.289
   2    L   CB     0.481    42.481    42.059    -0.098     0.000     1.682
   2    L   HN     0.269     8.483     8.230    -0.028     0.000     0.675
   3    K    N     2.313   122.670   120.400    -0.073     0.000     3.253
   3    K   HA     0.253     4.570     4.320    -0.005     0.000     0.174
   3    K    C    -0.911   175.671   176.600    -0.030     0.000     1.071
   3    K   CA    -0.403    55.869    56.287    -0.027     0.000     0.836
   3    K   CB    -0.253    32.254    32.500     0.012     0.000     0.922
   3    K   HN    -0.058     8.152     8.250    -0.067     0.000     0.565
   4    L    N    -4.743   116.414   121.223    -0.110     0.000     3.066
   4    L   HA     0.224     4.561     4.340    -0.005     0.000     0.265
   4    L    C     0.093   176.949   176.870    -0.023     0.000     1.232
   4    L   CA    -0.100    54.703    54.840    -0.062     0.000     1.031
   4    L   CB    -0.237    41.764    42.059    -0.097     0.000     1.379
   4    L   HN    -0.389     7.702     8.230    -0.232     0.000     0.563
   5    F    N     2.460   122.416   119.950     0.009     0.000     2.269
   5    F   HA    -0.273     4.258     4.527     0.006     0.000     0.301
   5    F    C     1.338   177.145   175.800     0.012     0.000     1.082
   5    F   CA     1.566    59.571    58.000     0.008     0.000     1.360
   5    F   CB    -0.172    38.832    39.000     0.007     0.000     1.041
   5    F   HN    -0.146     8.143     8.300     0.091     0.066     0.512
   6    K    N    -1.832   118.697   120.400     0.215     0.000     2.459
   6    K   HA    -0.155     4.239     4.320     0.124     0.000     0.193
   6    K    C     1.399   178.062   176.600     0.103     0.000     1.030
   6    K   CA     1.214    57.580    56.287     0.132     0.000     1.026
   6    K   CB    -0.408    32.156    32.500     0.105     0.000     0.809
   6    K   HN     0.165     8.498     8.250     0.195     0.033     0.504
   7    K    N    -1.173   119.280   120.400     0.089     0.000     2.525
   7    K   HA    -0.085     4.274     4.320     0.066     0.000     0.192
   7    K    C     0.522   177.155   176.600     0.055     0.000     1.029
   7    K   CA     1.221    57.543    56.287     0.058     0.000     1.029
   7    K   CB    -0.173    32.341    32.500     0.023     0.000     0.814
   7    K   HN    -0.454     7.654     8.250     0.094     0.198     0.503
   8    I    N    -2.541   118.076   120.570     0.079     0.000     3.684
   8    I   HA    -0.058     4.142     4.170     0.050     0.000     0.304
   8    I    C     0.645   176.798   176.117     0.059     0.000     1.278
   8    I   CA     0.134    61.475    61.300     0.068     0.000     1.272
   8    I   CB     0.149    38.208    38.000     0.099     0.000     1.029
   8    I   HN    -0.865     7.315     8.210     0.105     0.092     0.458
   9    G    N     1.162   110.003   108.800     0.068     0.000     4.403
   9    G  HA2     0.314     4.304     3.960     0.051     0.000     0.297
   9    G  HA3     0.314     4.311     3.960     0.062     0.000     0.297
   9    G    C    -0.989   173.965   174.900     0.090     0.000     1.325
   9    G   CA    -0.440    44.699    45.100     0.065     0.000     1.378
   9    G   HN    -0.645     7.623     8.290     0.077     0.068     0.595
  10    I    N     1.069   121.688   120.570     0.083     0.000     3.752
  10    I   HA    -0.048     4.242     4.170     0.199     0.000     0.313
  10    I    C     0.151   176.349   176.117     0.136     0.000     1.304
  10    I   CA    -0.500    60.872    61.300     0.120     0.000     1.171
  10    I   CB    -0.195    37.824    38.000     0.032     0.000     1.038
  10    I   HN    -0.537     7.649     8.210     0.058     0.058     0.427
  11    G    N    -0.055   108.803   108.800     0.096     0.000     2.623
  11    G  HA2    -0.073     3.932     3.960     0.075     0.000     0.214
  11    G  HA3    -0.073     3.905     3.960     0.031     0.000     0.214
  11    G    C     0.439   175.384   174.900     0.075     0.000     1.138
  11    G   CA     0.717    45.858    45.100     0.068     0.000     0.794
  11    G   HN     0.108     8.328     8.290     0.079     0.117     0.535
  12    K    N    -1.139   119.320   120.400     0.100     0.000     2.361
  12    K   HA    -0.033     4.299     4.320     0.020     0.000     0.196
  12    K    C     0.677   177.366   176.600     0.148     0.000     1.039
  12    K   CA     1.377    57.715    56.287     0.086     0.000     1.001
  12    K   CB     0.278    32.812    32.500     0.057     0.000     0.795
  12    K   HN    -0.760     7.521     8.250     0.120     0.041     0.495
  13    F    N    -0.381   119.613   119.950     0.073     0.000     2.259
  13    F   HA    -0.205     4.370     4.527     0.080     0.000     0.298
  13    F    C     1.372   177.226   175.800     0.091     0.000     1.088
  13    F   CA     3.129    61.174    58.000     0.076     0.000     1.358
  13    F   CB     0.185    39.215    39.000     0.050     0.000     1.040
  13    F   HN    -0.291     8.078     8.300     0.356     0.145     0.505
  14    L    N    -3.310   118.088   121.223     0.292     0.000     2.376
  14    L   HA    -0.341     4.123     4.340     0.208     0.000     0.219
  14    L    C     0.950   177.946   176.870     0.209     0.000     1.133
  14    L   CA     1.936    56.901    54.840     0.210     0.000     0.816
  14    L   CB    -0.192    41.960    42.059     0.154     0.000     0.933
  14    L   HN    -0.299     8.082     8.230     0.275     0.014     0.449
  15    H    N    -1.840   117.265   119.070     0.058     0.000     2.395
  15    H   HA    -0.182     4.389     4.556     0.026     0.000     0.299
  15    H    C     2.616   177.950   175.328     0.010     0.000     1.070
  15    H   CA     2.612    58.673    56.048     0.022     0.000     1.356
  15    H   CB     0.212    29.975    29.762     0.002     0.000     1.401
  15    H   HN    -0.809     7.449     8.280     0.276     0.188     0.524
  16    S    N    -0.363   115.360   115.700     0.040     0.000     2.440
  16    S   HA    -0.223     4.201     4.470    -0.076     0.000     0.238
  16    S    C     0.985   175.619   174.600     0.057     0.000     1.010
  16    S   CA     2.617    60.805    58.200    -0.021     0.000     0.972
  16    S   CB    -0.231    62.922    63.200    -0.077     0.000     0.774
  16    S   HN    -0.343     7.923     8.310     0.079     0.091     0.501
  17    A    N     0.372   123.241   122.820     0.081     0.000     2.132
  17    A   HA     0.074     4.474     4.320     0.133     0.000     0.213
  17    A    C     0.894   178.517   177.584     0.066     0.000     1.154
  17    A   CA     1.714    53.812    52.037     0.101     0.000     0.753
  17    A   CB     0.087    19.151    19.000     0.107     0.000     0.826
  17    A   HN    -0.585     7.447     8.150     0.096     0.176     0.469
  18    K    N    -2.544   117.863   120.400     0.012     0.000     2.487
  18    K   HA    -0.097     4.233     4.320     0.015     0.000     0.192
  18    K    C     0.841   177.382   176.600    -0.097     0.000     1.027
  18    K   CA     0.804    57.075    56.287    -0.028     0.000     1.054
  18    K   CB     0.552    33.037    32.500    -0.025     0.000     0.824
  18    K   HN    -0.100     7.942     8.250     0.002     0.209     0.510
  19    K    N    -2.993   117.337   120.400    -0.116     0.000     2.402
  19    K   HA     0.049     4.258     4.320    -0.185     0.000     0.204
  19    K    C    -1.203   175.287   176.600    -0.183     0.000     1.056
  19    K   CA     0.267    56.439    56.287    -0.192     0.000     1.069
  19    K   CB     0.766    33.095    32.500    -0.285     0.000     0.888
  19    K   HN    -0.548     7.591     8.250    -0.069     0.070     0.546
  20    F    N     0.000   119.917   119.950    -0.056     0.000     0.000
  20    F   HA     0.000     4.507     4.527    -0.034     0.000     0.000
  20    F   CA     0.000    57.979    58.000    -0.034     0.000     0.000
  20    F   CB     0.000    38.980    39.000    -0.033     0.000     0.000
  20    F   HN     0.000     8.261     8.300     0.125     0.114     0.000