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 2dex_1_A

DATA FIRST_RESID 1

DATA SEQUENCE APRKQ


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    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
   1    A    C     0.000   177.584   177.584    -0.000     0.000     1.274
   1    A   CA     0.000    52.037    52.037    -0.000     0.000     0.836
   1    A   CB     0.000    19.000    19.000    -0.000     0.000     0.831
   2    P   HA     0.336     4.756     4.420    -0.000     0.000     0.275
   2    P    C     0.714   178.014   177.300    -0.000     0.000     1.228
   2    P   CA    -0.438    62.662    63.100    -0.000     0.000     0.786
   2    P   CB     1.021    32.721    31.700    -0.000     0.000     0.927
   3    R    N     1.221   121.721   120.500    -0.000     0.000     2.152
   3    R   HA    -0.171     4.169     4.340    -0.000     0.000     0.232
   3    R    C     1.866   178.166   176.300    -0.000     0.000     1.117
   3    R   CA     1.615    57.715    56.100    -0.000     0.000     0.981
   3    R   CB     0.089    30.389    30.300    -0.000     0.000     0.870
   3    R   HN     0.487     8.757     8.270    -0.000     0.000     0.451
   4    K    N     0.168   120.568   120.400    -0.000     0.000     2.098
   4    K   HA    -0.042     4.278     4.320    -0.000     0.000     0.203
   4    K    C     0.994   177.594   176.600    -0.000     0.000     1.051
   4    K   CA     0.743    57.030    56.287    -0.000     0.000     0.957
   4    K   CB     0.089    32.589    32.500    -0.000     0.000     0.738
   4    K   HN     0.096     8.346     8.250    -0.000     0.000     0.447
   5    Q    N     0.000   119.800   119.800    -0.000     0.000     0.000
   5    Q   HA     0.000     4.340     4.340    -0.000     0.000     0.000
   5    Q   CA     0.000    55.803    55.803    -0.000     0.000     0.000
   5    Q   CB     0.000    28.738    28.738    -0.000     0.000     0.000
   5    Q   HN     0.000     8.270     8.270    -0.000     0.000     0.000