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 1im3_1_G

DATA FIRST_RESID 1

DATA SEQUENCE LLFGYPVYV


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    L   HA     0.000       nan     4.340       nan     0.000     0.249
   1    L    C     0.000   176.886   176.870     0.027     0.000     1.165
   1    L   CA     0.000    54.846    54.840     0.010     0.000     0.813
   1    L   CB     0.000    42.062    42.059     0.005     0.000     0.961
   2    L    N     3.451   124.687   121.223     0.021     0.000     2.473
   2    L   HA     0.257     4.596     4.340    -0.001     0.000     0.268
   2    L    C     0.054   176.975   176.870     0.084     0.000     1.215
   2    L   CA    -0.067    54.803    54.840     0.050     0.000     0.823
   2    L   CB     0.295    42.368    42.059     0.022     0.000     1.099
   2    L   HN     0.588       nan     8.230       nan     0.000     0.483
   3    F    N     0.616   120.544   119.950    -0.036     0.000     2.518
   3    F   HA     0.243     4.769     4.527    -0.002     0.000     0.359
   3    F    C     1.102   176.851   175.800    -0.086     0.000     1.118
   3    F   CA    -0.316    57.665    58.000    -0.033     0.000     1.287
   3    F   CB     1.133    40.134    39.000     0.001     0.000     1.132
   3    F   HN     0.419       nan     8.300       nan     0.000     0.587
   4    G    N     4.093   112.426   108.800    -0.779     0.000     3.088
   4    G  HA2     0.025     3.984     3.960    -0.001     0.000     0.217
   4    G  HA3     0.025     3.984     3.960    -0.001     0.000     0.217
   4    G    C    -0.750   173.584   174.900    -0.944     0.000     1.159
   4    G   CA     0.054    44.684    45.100    -0.785     0.000     0.760
   4    G   HN     0.491       nan     8.290       nan     0.000     0.550
   5    Y    N     0.399   120.133   120.300    -0.944     0.000     2.409
   5    Y   HA     0.484     5.033     4.550    -0.002     0.000     0.339
   5    Y    C    -2.106   173.702   175.900    -0.154     0.000     1.033
   5    Y   CA    -2.895    54.920    58.100    -0.474     0.000     1.094
   5    Y   CB     1.422    39.620    38.460    -0.436     0.000     1.210
   5    Y   HN    -0.116       nan     8.280       nan     0.000     0.456
   6    P   HA     0.213       nan     4.420       nan     0.000     0.271
   6    P    C    -1.210   176.082   177.300    -0.013     0.000     1.216
   6    P   CA    -0.088    62.992    63.100    -0.033     0.000     0.771
   6    P   CB     0.727    32.427    31.700    -0.001     0.000     0.864
   7    V    N     4.280   124.087   119.914    -0.179     0.000     2.638
   7    V   HA     0.386     4.505     4.120    -0.001     0.000     0.306
   7    V    C    -1.060   174.869   176.094    -0.274     0.000     1.052
   7    V   CA    -0.508    61.748    62.300    -0.075     0.000     0.885
   7    V   CB     1.404    33.251    31.823     0.041     0.000     0.999
   7    V   HN     0.396       nan     8.190       nan     0.000     0.424
   8    Y    N     2.942   123.277   120.300     0.059     0.000     2.391
   8    Y   HA     0.630     5.180     4.550     0.001     0.000     0.341
   8    Y    C     0.385   176.302   175.900     0.029     0.000     0.965
   8    Y   CA    -1.034    57.090    58.100     0.040     0.000     1.067
   8    Y   CB     1.976    40.457    38.460     0.034     0.000     1.199
   8    Y   HN     0.606       nan     8.280       nan     0.000     0.450
   9    V    N     0.000   120.010   119.914     0.160     0.000     2.409
   9    V   HA     0.000     4.119     4.120    -0.001     0.000     0.244
   9    V   CA     0.000    62.359    62.300     0.098     0.000     1.235
   9    V   CB     0.000    31.861    31.823     0.064     0.000     1.184
   9    V   HN     0.000       nan     8.190       nan     0.000     0.556