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 1jg3_1_C

DATA FIRST_RESID 1

DATA SEQUENCE VYPDHA


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    V   HA     0.000       nan     4.120       nan     0.000     0.244
   1    V    C     0.000   176.041   176.094    -0.088     0.000     1.182
   1    V   CA     0.000    62.234    62.300    -0.109     0.000     1.235
   1    V   CB     0.000    31.701    31.823    -0.203     0.000     1.184
   2    Y    N     5.115   125.417   120.300     0.003     0.000     2.357
   2    Y   HA     0.458     5.008     4.550    -0.000     0.000     0.340
   2    Y    C    -1.409   174.582   175.900     0.153     0.000     1.260
   2    Y   CA    -1.227    56.907    58.100     0.057     0.000     1.425
   2    Y   CB     0.623    39.107    38.460     0.040     0.000     1.326
   2    Y   HN     0.415       nan     8.280       nan     0.000     0.580
   3    P   HA     0.041       nan     4.420       nan     0.000     0.278
   3    P    C    -0.355   177.059   177.300     0.190     0.000     1.238
   3    P   CA    -0.192    63.042    63.100     0.224     0.000     0.794
   3    P   CB     1.428    33.194    31.700     0.110     0.000     0.955
   4    D    N     0.897   121.364   120.400     0.112     0.000     1.971
   4    D   HA    -0.067     4.573     4.640     0.000     0.000     0.253
   4    D    C     0.692   177.019   176.300     0.045     0.000     1.019
   4    D   CA     1.525    55.574    54.000     0.082     0.000     0.947
   4    D   CB    -0.061    40.755    40.800     0.028     0.000     1.256
   4    D   HN     0.699       nan     8.370       nan     0.000     0.493
   5    H    N    -2.235   116.850   119.070     0.025     0.000     2.950
   5    H   HA     0.610     5.166     4.556     0.000     0.000     0.307
   5    H    C    -1.419   173.919   175.328     0.015     0.000     1.403
   5    H   CA    -0.843    55.218    56.048     0.021     0.000     1.145
   5    H   CB     0.889    30.667    29.762     0.027     0.000     1.844
   5    H   HN     0.244       nan     8.280       nan     0.000     0.515
   6    A    N     0.000   122.916   122.820     0.160     0.000     2.254
   6    A   HA     0.000     4.320     4.320     0.000     0.000     0.244
   6    A   CA     0.000    52.092    52.037     0.092     0.000     0.836
   6    A   CB     0.000    19.037    19.000     0.062     0.000     0.831
   6    A   HN     0.000       nan     8.150       nan     0.000     0.486