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 1obx_1_B

DATA FIRST_RESID 5

DATA SEQUENCE DSVF


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

   5    D   HA     0.000       nan     4.640       nan     0.000     0.175
   5    D    C     0.000   176.283   176.300    -0.028     0.000     2.045
   5    D   CA     0.000    54.003    54.000     0.005     0.000     0.868
   5    D   CB     0.000    40.814    40.800     0.023     0.000     0.688
   6    S    N     0.055   115.740   115.700    -0.024     0.000     2.565
   6    S   HA     0.535     5.005     4.470    -0.001     0.000     0.274
   6    S    C    -0.353   174.088   174.600    -0.265     0.000     1.309
   6    S   CA    -0.644    57.446    58.200    -0.184     0.000     1.043
   6    S   CB     1.347    64.443    63.200    -0.172     0.000     0.939
   6    S   HN     0.332       nan     8.310       nan     0.000     0.504
   7    V    N     4.093   123.753   119.914    -0.423     0.000     2.612
   7    V   HA     0.739     4.859     4.120    -0.001     0.000     0.301
   7    V    C    -1.303   174.356   176.094    -0.725     0.000     1.046
   7    V   CA    -0.393    61.705    62.300    -0.337     0.000     0.946
   7    V   CB     0.878    32.603    31.823    -0.162     0.000     1.003
   7    V   HN     0.774       nan     8.190       nan     0.000     0.459
   8    F    N     0.000   119.950   119.950    -0.000     0.000     2.286
   8    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   8    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   8    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   8    F   HN     0.000       nan     8.300       nan     0.000     0.574