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 1tny_1_Q

DATA FIRST_RESID 7

DATA SEQUENCE FCAIL


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

   7    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   7    F    C     0.000   175.800   175.800    -0.000     0.000     0.967
   7    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   7    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   8    C    N     2.187   121.596   119.300     0.182     0.000     3.287
   8    C   HA     0.801     5.261     4.460     0.000     0.000     0.260
   8    C    C     0.423   175.450   174.990     0.063     0.000     1.133
   8    C   CA    -0.949    58.133    59.018     0.107     0.000     1.402
   8    C   CB    -0.345    27.446    27.740     0.085     0.000     1.832
   8    C   HN     0.361       nan     8.230       nan     0.000     0.509
   9    A    N     3.073   125.920   122.820     0.045     0.000     2.410
   9    A   HA     0.486     4.806     4.320     0.000     0.000     0.292
   9    A    C     0.921   178.519   177.584     0.023     0.000     1.232
   9    A   CA    -0.170    51.883    52.037     0.026     0.000     0.893
   9    A   CB    -0.162    18.846    19.000     0.013     0.000     1.131
   9    A   HN     0.979       nan     8.150       nan     0.000     0.530
  10    I    N     0.110   120.692   120.570     0.021     0.000     3.883
  10    I   HA     0.390     4.560     4.170     0.000     0.000     0.326
  10    I    C    -0.183   175.941   176.117     0.012     0.000     1.283
  10    I   CA     0.145    61.455    61.300     0.017     0.000     1.161
  10    I   CB    -0.343    37.668    38.000     0.017     0.000     1.012
  10    I   HN     0.382       nan     8.210       nan     0.000     0.421
  11    L    N     0.000   121.229   121.223     0.010     0.000     0.000
  11    L   HA     0.000     4.340     4.340     0.000     0.000     0.000
  11    L   CA     0.000    54.844    54.840     0.007     0.000     0.000
  11    L   CB     0.000    42.063    42.059     0.006     0.000     0.000
  11    L   HN     0.000       nan     8.230       nan     0.000     0.000