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 1xxz_1_A

DATA FIRST_RESID 1

DATA SEQUENCE cKFFXXTXTS c


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    c   HA     0.000     4.577     4.570     0.012     0.000     0.325
   1    c    C     0.000   174.113   174.090     0.038     0.000     1.270
   1    c   CA     0.000    56.351    56.329     0.037     0.000     1.963
   1    c   CB     0.000    42.535    42.510     0.042     0.000     2.134
   2    K    N     1.346   121.741   120.400    -0.010     0.000     2.920
   2    K   HA     0.459     4.709     4.320    -0.116     0.000     0.175
   2    K    C    -0.235   176.241   176.600    -0.207     0.000     1.099
   2    K   CA    -0.311    55.901    56.287    -0.125     0.000     0.939
   2    K   CB     0.009    32.413    32.500    -0.160     0.000     1.148
   2    K   HN     0.436     8.675     8.250    -0.019     0.000     0.613
   3    F    N    -0.830   119.108   119.950    -0.020     0.000     2.085
   3    F   HA    -0.352     4.159     4.527    -0.047    -0.012     0.299
   3    F    C    -1.517   174.290   175.800     0.011     0.000     1.096
   3    F   CA     1.686    59.685    58.000    -0.000     0.000     1.227
   3    F   CB     0.168    39.210    39.000     0.070     0.000     0.983
   3    F   HN    -0.170     8.366     8.300     0.392     0.000     0.482
  10    S    N     2.990   118.510   115.700    -0.299     0.000     2.696
  10    S   HA     0.173     4.503     4.470    -0.233     0.000     0.172
  10    S    C     1.261   175.728   174.600    -0.223     0.000     0.767
  10    S   CA     0.262    58.325    58.200    -0.228     0.000     0.856
  10    S   CB    -0.132    62.989    63.200    -0.131     0.000     0.782
  10    S   HN     0.481     8.646     8.310    -0.242     0.000     0.582
  11    c    N     0.000   118.515   118.600    -0.142     0.000     0.000
  11    c   HA     0.000     4.528     4.570    -0.069     0.000     0.000
  11    c   CA     0.000    56.279    56.329    -0.083     0.000     0.000
  11    c   CB     0.000    42.486    42.510    -0.040     0.000     0.000
  11    c   HN     0.000     8.159     8.230    -0.119     0.000     0.000