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 2qfc_1_C

DATA FIRST_RESID 44

DATA SEQUENCE LPFEF


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

  44    L   HA     0.000       nan     4.340       nan     0.000     0.249
  44    L    C     0.000   176.807   176.870    -0.105     0.000     1.165
  44    L   CA     0.000    54.793    54.840    -0.079     0.000     0.813
  44    L   CB     0.000    42.016    42.059    -0.072     0.000     0.961
  45    P   HA     0.417       nan     4.420       nan     0.000     0.272
  45    P    C    -1.087   176.161   177.300    -0.085     0.000     1.240
  45    P   CA    -0.222    62.886    63.100     0.012     0.000     0.791
  45    P   CB     0.234    31.984    31.700     0.082     0.000     0.978
  46    F    N     0.177   120.101   119.950    -0.043     0.000     2.444
  46    F   HA     0.144     4.671     4.527    -0.000     0.000     0.331
  46    F    C     1.347   177.045   175.800    -0.169     0.000     1.167
  46    F   CA     0.215    58.132    58.000    -0.139     0.000     1.262
  46    F   CB     0.564    39.430    39.000    -0.224     0.000     1.196
  46    F   HN     0.160       nan     8.300       nan     0.000     0.583
  47    E    N     2.526   122.694   120.200    -0.054     0.000     2.129
  47    E   HA     0.255     4.605     4.350    -0.000     0.000     0.268
  47    E    C    -0.931   175.590   176.600    -0.133     0.000     0.900
  47    E   CA    -0.339    56.033    56.400    -0.047     0.000     0.755
  47    E   CB     1.253    30.942    29.700    -0.018     0.000     1.117
  47    E   HN     0.297       nan     8.360       nan     0.000     0.410
  48    F    N     0.000   119.989   119.950     0.065     0.000     0.000
  48    F   HA     0.000     4.527     4.527     0.000     0.000     0.000
  48    F   CA     0.000    58.027    58.000     0.045     0.000     0.000
  48    F   CB     0.000    39.022    39.000     0.036     0.000     0.000
  48    F   HN     0.000       nan     8.300       nan     0.000     0.000