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_O

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   176.885   176.870     0.025     0.000     1.165
   1    L   CA     0.000    54.846    54.840     0.009     0.000     0.813
   1    L   CB     0.000    42.062    42.059     0.004     0.000     0.961
   2    L    N     3.306   124.540   121.223     0.018     0.000     2.464
   2    L   HA     0.283     4.623     4.340    -0.000     0.000     0.264
   2    L    C    -0.032   176.886   176.870     0.079     0.000     1.199
   2    L   CA    -0.101    54.767    54.840     0.047     0.000     0.818
   2    L   CB     0.345    42.415    42.059     0.019     0.000     1.102
   2    L   HN     0.589       nan     8.230       nan     0.000     0.473
   3    F    N     0.486   120.413   119.950    -0.038     0.000     2.471
   3    F   HA     0.274     4.802     4.527     0.000     0.000     0.353
   3    F    C     1.071   176.818   175.800    -0.088     0.000     1.113
   3    F   CA    -0.472    57.507    58.000    -0.036     0.000     1.262
   3    F   CB     1.168    40.168    39.000    -0.001     0.000     1.146
   3    F   HN     0.408       nan     8.300       nan     0.000     0.578
   4    G    N     4.342   112.655   108.800    -0.811     0.000     3.088
   4    G  HA2     0.036     3.996     3.960    -0.000     0.000     0.217
   4    G  HA3     0.036     3.996     3.960    -0.000     0.000     0.217
   4    G    C    -0.790   173.537   174.900    -0.955     0.000     1.159
   4    G   CA     0.056    44.678    45.100    -0.797     0.000     0.760
   4    G   HN     0.494       nan     8.290       nan     0.000     0.550
   5    Y    N     0.266   119.995   120.300    -0.952     0.000     2.409
   5    Y   HA     0.481     5.030     4.550    -0.000     0.000     0.339
   5    Y    C    -2.130   173.684   175.900    -0.144     0.000     1.033
   5    Y   CA    -2.917    54.901    58.100    -0.470     0.000     1.094
   5    Y   CB     1.510    39.718    38.460    -0.421     0.000     1.210
   5    Y   HN    -0.116       nan     8.280       nan     0.000     0.456
   6    P   HA     0.211       nan     4.420       nan     0.000     0.271
   6    P    C    -1.191   176.105   177.300    -0.007     0.000     1.216
   6    P   CA    -0.070    63.014    63.100    -0.027     0.000     0.771
   6    P   CB     0.720    32.424    31.700     0.007     0.000     0.864
   7    V    N     4.546   124.357   119.914    -0.171     0.000     2.638
   7    V   HA     0.388     4.508     4.120    -0.000     0.000     0.306
   7    V    C    -1.020   174.912   176.094    -0.269     0.000     1.052
   7    V   CA    -0.508    61.750    62.300    -0.070     0.000     0.885
   7    V   CB     1.381    33.230    31.823     0.044     0.000     0.999
   7    V   HN     0.394       nan     8.190       nan     0.000     0.424
   8    Y    N     2.988   123.323   120.300     0.059     0.000     2.391
   8    Y   HA     0.624     5.174     4.550    -0.000     0.000     0.341
   8    Y    C     0.385   176.302   175.900     0.029     0.000     0.965
   8    Y   CA    -1.033    57.092    58.100     0.040     0.000     1.067
   8    Y   CB     1.958    40.438    38.460     0.034     0.000     1.199
   8    Y   HN     0.603       nan     8.280       nan     0.000     0.450
   9    V    N     0.000   120.013   119.914     0.165     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