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 2x70_1_C

DATA FIRST_RESID 1

DATA SEQUENCE KILGXVFXV


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    K   HA     0.000       nan     4.320       nan     0.000     0.191
   1    K    C     0.000   176.598   176.600    -0.004     0.000     0.988
   1    K   CA     0.000    56.286    56.287    -0.002     0.000     0.838
   1    K   CB     0.000    32.501    32.500     0.001     0.000     1.064
   2    I    N    -0.333   120.232   120.570    -0.008     0.000     3.079
   2    I   HA     0.315     4.484     4.170    -0.001     0.000     0.295
   2    I    C     0.219   176.332   176.117    -0.007     0.000     1.094
   2    I   CA    -0.892    60.400    61.300    -0.013     0.000     1.295
   2    I   CB     0.415    38.402    38.000    -0.022     0.000     1.443
   2    I   HN     0.513       nan     8.210       nan     0.000     0.607
   3    L    N     3.646   124.862   121.223    -0.012     0.000     2.525
   3    L   HA     0.327     4.666     4.340    -0.001     0.000     0.278
   3    L    C     0.809   177.688   176.870     0.014     0.000     1.218
   3    L   CA     0.770    55.613    54.840     0.006     0.000     0.878
   3    L   CB     0.388    42.445    42.059    -0.003     0.000     1.127
   3    L   HN     0.863       nan     8.230       nan     0.000     0.492
   9    V    N     0.000   119.983   119.914     0.115     0.000     2.409
   9    V   HA     0.000     4.119     4.120    -0.001     0.000     0.244
   9    V   CA     0.000    62.342    62.300     0.069     0.000     1.235
   9    V   CB     0.000    31.854    31.823     0.052     0.000     1.184
   9    V   HN     0.000       nan     8.190       nan     0.000     0.556