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 1dzi_1_C

DATA FIRST_RESID 1

DATA SEQUENCE GPXGPXGFXG ERGPXGPXGP


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    G  HA2     0.000       nan     3.960       nan     0.000     0.244
   1    G  HA3     0.000     3.960     3.960     0.000     0.000     0.244
   1    G    C     0.000   174.899   174.900    -0.001     0.000     0.946
   1    G   CA     0.000    45.099    45.100    -0.001     0.000     0.502
  11    E    N     0.089   120.298   120.200     0.016     0.000     2.342
  11    E   HA     0.343     4.693     4.350     0.000     0.000     0.257
  11    E    C     0.401   177.005   176.600     0.006     0.000     1.150
  11    E   CA    -0.551    55.852    56.400     0.006     0.000     0.926
  11    E   CB     1.095    30.788    29.700    -0.011     0.000     1.074
  11    E   HN     0.393       nan     8.360       nan     0.000     0.449
  12    R    N     0.182   120.684   120.500     0.004     0.000     2.738
  12    R   HA     0.169     4.509     4.340     0.000     0.000     0.268
  12    R    C     0.619   176.920   176.300     0.001     0.000     1.062
  12    R   CA    -0.171    55.931    56.100     0.004     0.000     1.158
  12    R   CB     0.085    30.387    30.300     0.002     0.000     1.046
  12    R   HN     0.559       nan     8.270       nan     0.000     0.493
  13    G    N     1.831   110.632   108.800     0.002     0.000     2.684
  13    G  HA2     0.185     4.145     3.960     0.000     0.000     0.255
  13    G  HA3     0.185     4.145     3.960     0.000     0.000     0.255
  13    G    C    -1.445   173.454   174.900    -0.001     0.000     1.219
  13    G   CA    -0.881    44.220    45.100     0.000     0.000     0.901
  13    G   HN     0.502       nan     8.290       nan     0.000     0.548
  20    P   HA     0.000       nan     4.420       nan     0.000     0.000
  20    P   CA     0.000    63.100    63.100    -0.000     0.000     0.000
  20    P   CB     0.000    31.700    31.700    -0.000     0.000     0.000