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 3hik_1_B

DATA FIRST_RESID 1

DATA SEQUENCE PLHS


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    P   HA     0.000       nan     4.420       nan     0.000     0.216
   1    P    C     0.000   177.233   177.300    -0.112     0.000     1.155
   1    P   CA     0.000    63.034    63.100    -0.109     0.000     0.800
   1    P   CB     0.000    31.639    31.700    -0.101     0.000     0.726
   2    L    N     0.813   121.931   121.223    -0.176     0.000     2.607
   2    L   HA     0.188     4.534     4.340     0.009     0.000     0.228
   2    L    C     0.365   177.217   176.870    -0.030     0.000     1.123
   2    L   CA     0.232    55.012    54.840    -0.100     0.000     0.890
   2    L   CB    -0.366    41.652    42.059    -0.069     0.000     1.103
   2    L   HN     0.581       nan     8.230       nan     0.000     0.468
   3    H    N    -4.501   114.569   119.070    -0.000     0.000     3.014
   3    H   HA     0.466     5.022     4.556    -0.000     0.000     0.337
   3    H    C    -0.202   175.126   175.328    -0.000     0.000     1.320
   3    H   CA    -1.097    54.952    56.048    -0.000     0.000     1.128
   3    H   CB     0.130    29.892    29.762    -0.000     0.000     1.862
   3    H   HN    -0.059       nan     8.280       nan     0.000     0.536
   4    S    N     0.000   115.835   115.700     0.225     0.000     2.498
   4    S   HA     0.000     4.476     4.470     0.009     0.000     0.327
   4    S   CA     0.000    58.289    58.200     0.149     0.000     1.107
   4    S   CB     0.000    63.250    63.200     0.083     0.000     0.593
   4    S   HN     0.000       nan     8.310       nan     0.000     0.517