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 1nrq_1_R

DATA FIRST_RESID 40

DATA SEQUENCE PXSXLXXXXX XKYEPF


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

  40    P   HA     0.000       nan     4.420       nan     0.000     0.216
  40    P    C     0.000   177.284   177.300    -0.027     0.000     1.155
  40    P   CA     0.000    63.089    63.100    -0.019     0.000     0.800
  40    P   CB     0.000    31.688    31.700    -0.021     0.000     0.726
  52    Y    N     0.367   120.669   120.300     0.003     0.000     2.442
  52    Y   HA     0.562     5.112     4.550     0.000     0.000     0.344
  52    Y    C     0.966   176.870   175.900     0.006     0.000     0.976
  52    Y   CA    -0.307    57.798    58.100     0.010     0.000     1.040
  52    Y   CB     2.054    40.523    38.460     0.016     0.000     1.228
  52    Y   HN     0.612       nan     8.280       nan     0.000     0.451
  53    E    N     3.401   123.679   120.200     0.130     0.000     3.194
  53    E   HA     0.153     4.503     4.350    -0.000     0.000     0.343
  53    E    C    -2.348   174.298   176.600     0.076     0.000     1.500
  53    E   CA    -1.040    55.409    56.400     0.082     0.000     1.748
  53    E   CB    -1.371    28.371    29.700     0.070     0.000     0.994
  53    E   HN     0.426       nan     8.360       nan     0.000     0.644
  54    P   HA     0.434       nan     4.420       nan     0.000     0.267
  54    P    C    -0.457   176.852   177.300     0.014     0.000     1.205
  54    P   CA     0.038    63.045    63.100    -0.154     0.000     0.765
  54    P   CB    -0.280    31.270    31.700    -0.249     0.000     0.828
  55    F    N     0.000   119.969   119.950     0.032     0.000     2.286
  55    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
  55    F   CA     0.000    58.013    58.000     0.022     0.000     1.383
  55    F   CB     0.000    39.013    39.000     0.022     0.000     1.145
  55    F   HN     0.000       nan     8.300       nan     0.000     0.574