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 2er6_1_I

DATA FIRST_RESID 1

DATA SEQUENCE PTEXFRE


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    P   HA     0.000       nan     4.420       nan     0.000     0.216
   1    P    C     0.000   177.304   177.300     0.006     0.000     1.155
   1    P   CA     0.000    63.106    63.100     0.011     0.000     0.800
   1    P   CB     0.000    31.710    31.700     0.016     0.000     0.726
   2    T    N    -2.160   112.400   114.554     0.010     0.000     2.906
   2    T   HA     0.857     5.207     4.350     0.000     0.000     0.295
   2    T    C    -0.516   174.193   174.700     0.015     0.000     1.061
   2    T   CA    -0.760    61.339    62.100    -0.002     0.000     1.000
   2    T   CB     2.750    71.613    68.868    -0.009     0.000     1.103
   2    T   HN     0.500       nan     8.240       nan     0.000     0.486
   6    R    N     2.515   123.067   120.500     0.087     0.000     2.491
   6    R   HA     0.405     4.745     4.340     0.000     0.000     0.283
   6    R    C    -0.577   175.771   176.300     0.079     0.000     1.072
   6    R   CA     0.144    56.253    56.100     0.016     0.000     1.048
   6    R   CB     0.980    31.309    30.300     0.047     0.000     0.983
   6    R   HN     0.979       nan     8.270       nan     0.000     0.450
   7    E    N     0.000   120.198   120.200    -0.003     0.000     2.725
   7    E   HA     0.000     4.350     4.350     0.000     0.000     0.291
   7    E   CA     0.000    56.429    56.400     0.048     0.000     0.976
   7    E   CB     0.000    29.716    29.700     0.026     0.000     0.812
   7    E   HN     0.000       nan     8.360       nan     0.000     0.440