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_C

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   176.884   176.870     0.024     0.000     1.165
   1    L   CA     0.000    54.845    54.840     0.008     0.000     0.813
   1    L   CB     0.000    42.061    42.059     0.003     0.000     0.961
   2    L    N     3.305   124.539   121.223     0.018     0.000     2.464
   2    L   HA     0.272     4.612     4.340     0.000     0.000     0.264
   2    L    C    -0.031   176.885   176.870     0.077     0.000     1.199
   2    L   CA    -0.078    54.790    54.840     0.045     0.000     0.818
   2    L   CB     0.307    42.377    42.059     0.018     0.000     1.102
   2    L   HN     0.582       nan     8.230       nan     0.000     0.473
   3    F    N     0.572   120.497   119.950    -0.041     0.000     2.518
   3    F   HA     0.257     4.784     4.527     0.000     0.000     0.359
   3    F    C     1.089   176.833   175.800    -0.093     0.000     1.118
   3    F   CA    -0.451    57.525    58.000    -0.040     0.000     1.287
   3    F   CB     1.152    40.150    39.000    -0.004     0.000     1.132
   3    F   HN     0.417       nan     8.300       nan     0.000     0.587
   4    G    N     4.452   112.774   108.800    -0.797     0.000     3.088
   4    G  HA2     0.016     3.976     3.960     0.000     0.000     0.217
   4    G  HA3     0.016     3.976     3.960     0.000     0.000     0.217
   4    G    C    -0.699   173.637   174.900    -0.941     0.000     1.159
   4    G   CA     0.059    44.686    45.100    -0.789     0.000     0.760
   4    G   HN     0.497       nan     8.290       nan     0.000     0.550
   5    Y    N     0.323   120.057   120.300    -0.944     0.000     2.446
   5    Y   HA     0.490     5.040     4.550     0.000     0.000     0.338
   5    Y    C    -2.100   173.696   175.900    -0.174     0.000     1.055
   5    Y   CA    -2.916    54.897    58.100    -0.480     0.000     1.101
   5    Y   CB     1.369    39.573    38.460    -0.426     0.000     1.221
   5    Y   HN    -0.120       nan     8.280       nan     0.000     0.460
   6    P   HA     0.245       nan     4.420       nan     0.000     0.271
   6    P    C    -1.231   176.057   177.300    -0.020     0.000     1.216
   6    P   CA    -0.125    62.951    63.100    -0.040     0.000     0.771
   6    P   CB     0.779    32.473    31.700    -0.010     0.000     0.864
   7    V    N     4.259   124.063   119.914    -0.183     0.000     2.638
   7    V   HA     0.392     4.512     4.120     0.000     0.000     0.306
   7    V    C    -1.066   174.863   176.094    -0.274     0.000     1.052
   7    V   CA    -0.510    61.746    62.300    -0.074     0.000     0.885
   7    V   CB     1.429    33.279    31.823     0.046     0.000     0.999
   7    V   HN     0.399       nan     8.190       nan     0.000     0.424
   8    Y    N     2.908   123.243   120.300     0.058     0.000     2.391
   8    Y   HA     0.632     5.182     4.550     0.000     0.000     0.341
   8    Y    C     0.374   176.291   175.900     0.029     0.000     0.965
   8    Y   CA    -1.025    57.099    58.100     0.040     0.000     1.067
   8    Y   CB     1.988    40.468    38.460     0.033     0.000     1.199
   8    Y   HN     0.603       nan     8.280       nan     0.000     0.450
   9    V    N     0.000   120.012   119.914     0.163     0.000     2.409
   9    V   HA     0.000     4.120     4.120     0.000     0.000     0.244
   9    V   CA     0.000    62.360    62.300     0.100     0.000     1.235
   9    V   CB     0.000    31.862    31.823     0.065     0.000     1.184
   9    V   HN     0.000       nan     8.190       nan     0.000     0.556