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 1qjb_1_Q

DATA FIRST_RESID 3

DATA SEQUENCE ARSHXYPA


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

   3    A   HA     0.000       nan     4.320       nan     0.000     0.244
   3    A    C     0.000   177.539   177.584    -0.075     0.000     1.274
   3    A   CA     0.000    52.014    52.037    -0.038     0.000     0.836
   3    A   CB     0.000    18.987    19.000    -0.022     0.000     0.831
   4    R    N     1.130   121.557   120.500    -0.122     0.000     2.441
   4    R   HA     0.657     4.996     4.340    -0.000     0.000     0.284
   4    R    C    -0.201   175.925   176.300    -0.290     0.000     1.070
   4    R   CA     0.004    56.008    56.100    -0.161     0.000     1.047
   4    R   CB     0.812    31.025    30.300    -0.145     0.000     1.016
   4    R   HN     0.480       nan     8.270       nan     0.000     0.477
   5    S    N     2.173   117.756   115.700    -0.195     0.000     2.573
   5    S   HA     0.055     4.525     4.470    -0.000     0.000     0.277
   5    S    C     0.069   174.494   174.600    -0.291     0.000     1.346
   5    S   CA    -0.399    57.693    58.200    -0.181     0.000     1.034
   5    S   CB     0.161    63.328    63.200    -0.056     0.000     0.879
   5    S   HN     0.509       nan     8.310       nan     0.000     0.528
   9    P   HA     0.714       nan     4.420       nan     0.000     0.274
   9    P    C    -0.770   176.337   177.300    -0.321     0.000     1.237
   9    P   CA    -0.380    62.226    63.100    -0.823     0.000     0.793
   9    P   CB     1.410    32.774    31.700    -0.560     0.000     0.977
  10    A    N     0.000   122.677   122.820    -0.238     0.000     2.254
  10    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
  10    A   CA     0.000    51.991    52.037    -0.076     0.000     0.836
  10    A   CB     0.000    19.002    19.000     0.003     0.000     0.831
  10    A   HN     0.000       nan     8.150       nan     0.000     0.486