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 2p7r_1_A

DATA FIRST_RESID 1

DATA SEQUENCE cPFVc


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     4.535     4.570    -0.058     0.000     0.325
   1    c    C     0.000   173.969   174.090    -0.202     0.000     1.270
   1    c   CA     0.000    56.288    56.329    -0.069     0.000     1.963
   1    c   CB     0.000    42.523    42.510     0.022     0.000     2.134
   2    P   HA    -0.070     4.109     4.420    -0.402     0.000     0.217
   2    P    C    -0.524   176.405   177.300    -0.619     0.000     1.150
   2    P   CA     1.465    64.156    63.100    -0.682     0.000     0.832
   2    P   CB     0.437    31.448    31.700    -1.150     0.000     0.787
   3    F    N    -3.422   116.528   119.950    -0.000     0.000     2.383
   3    F   HA     0.085     4.612     4.527    -0.000     0.000     0.287
   3    F    C     1.021   176.821   175.800    -0.000     0.000     1.069
   3    F   CA     0.632    58.632    58.000    -0.000     0.000     1.402
   3    F   CB    -0.098    38.902    39.000    -0.000     0.000     1.116
   3    F   HN    -0.284     7.377     8.300    -1.065     0.000     0.549
   4    V    N    -1.995   117.996   119.914     0.128     0.000     3.602
   4    V   HA    -0.019     4.131     4.120     0.050     0.000     0.186
   4    V    C    -0.766   175.353   176.094     0.042     0.000     1.444
   4    V   CA     0.581    62.926    62.300     0.075     0.000     1.221
   4    V   CB     0.460    32.333    31.823     0.084     0.000     1.180
   4    V   HN    -0.402     7.849     8.190     0.102     0.000     0.554
   5    c    N     0.000   118.632   118.600     0.054     0.000     0.000
   5    c   HA     0.000     4.584     4.570     0.024     0.000     0.000
   5    c   CA     0.000    56.349    56.329     0.033     0.000     0.000
   5    c   CB     0.000    42.537    42.510     0.045     0.000     0.000
   5    c   HN     0.000     8.282     8.230     0.087     0.000     0.000