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 3apr_1_I

DATA FIRST_RESID 2

DATA SEQUENCE PFHXFVY


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

   2    P   HA     0.000       nan     4.420       nan     0.000     0.216
   2    P    C     0.000   177.115   177.300    -0.308     0.000     1.155
   2    P   CA     0.000    62.886    63.100    -0.356     0.000     0.800
   2    P   CB     0.000    31.576    31.700    -0.207     0.000     0.726
   3    F    N     0.081   119.961   119.950    -0.116     0.000     2.523
   3    F   HA     0.683     5.210     4.527    -0.000     0.000     0.329
   3    F    C     0.846   176.515   175.800    -0.218     0.000     1.061
   3    F   CA    -0.141    57.833    58.000    -0.043     0.000     0.967
   3    F   CB     1.519    40.505    39.000    -0.024     0.000     1.218
   3    F   HN     0.334       nan     8.300       nan     0.000     0.480
   7    V    N     1.768   121.737   119.914     0.092     0.000     2.769
   7    V   HA     1.002     5.122     4.120    -0.000     0.000     0.312
   7    V    C    -0.920   175.279   176.094     0.175     0.000     1.058
   7    V   CA     0.283    62.587    62.300     0.006     0.000     0.952
   7    V   CB     1.249    33.078    31.823     0.011     0.000     1.019
   7    V   HN     2.004       nan     8.190       nan     0.000     0.445
   8    Y    N     0.000   120.363   120.300     0.105     0.000     2.660
   8    Y   HA     0.000     4.550     4.550    -0.000     0.000     0.201
   8    Y   CA     0.000       nan    58.100       nan     0.000     1.940
   8    Y   CB     0.000       nan    38.460       nan     0.000     1.050
   8    Y   HN     0.000       nan     8.280       nan     0.000     0.758