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 3dvp_1_D DATA FIRST_RESID 213 DATA SEQUENCE PTRDVATSP 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 213 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 213 P C 0.000 177.300 177.300 -0.000 0.000 1.155 213 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 213 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 214 T N 0.787 115.341 114.554 -0.000 0.000 2.903 214 T HA 0.753 5.103 4.350 -0.000 0.000 0.299 214 T C -0.976 173.724 174.700 -0.000 0.000 1.093 214 T CA -0.623 61.477 62.100 -0.000 0.000 1.002 214 T CB 2.021 70.889 68.868 -0.000 0.000 1.127 214 T HN 0.119 8.359 8.240 -0.000 0.000 0.488 215 R N 1.783 122.283 120.500 -0.000 0.000 2.621 215 R HA 0.442 4.782 4.340 -0.000 0.000 0.284 215 R C -1.590 174.710 176.300 -0.000 0.000 0.998 215 R CA -1.014 55.086 56.100 -0.000 0.000 0.895 215 R CB 1.576 31.876 30.300 -0.000 0.000 1.195 215 R HN 0.490 8.760 8.270 -0.000 0.000 0.450 216 D N 2.001 122.401 120.400 -0.000 0.000 2.249 216 D HA 0.287 4.927 4.640 -0.000 0.000 0.246 216 D C -0.842 175.458 176.300 -0.000 0.000 1.114 216 D CA -0.073 53.927 54.000 -0.000 0.000 0.854 216 D CB 2.181 42.981 40.800 -0.000 0.000 1.132 216 D HN 0.042 8.412 8.370 -0.000 0.000 0.461 217 V N 1.174 121.088 119.914 -0.000 0.000 2.841 217 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 217 V C -1.028 175.066 176.094 -0.000 0.000 1.090 217 V CA -0.636 61.664 62.300 -0.000 0.000 0.930 217 V CB 1.956 33.779 31.823 -0.000 0.000 1.014 217 V HN 0.651 8.841 8.190 -0.000 0.000 0.425 218 A N 3.833 126.653 122.820 -0.000 0.000 2.295 218 A HA 0.917 5.237 4.320 -0.000 0.000 0.318 218 A C 0.057 177.641 177.584 -0.000 0.000 1.134 218 A CA 0.067 52.104 52.037 -0.000 0.000 0.827 218 A CB 1.270 20.270 19.000 -0.000 0.000 1.136 218 A HN 1.336 9.486 8.150 -0.000 0.000 0.493 219 T N -0.905 113.649 114.554 -0.000 0.000 2.861 219 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 219 T C -0.385 174.315 174.700 -0.000 0.000 1.003 219 T CA -0.502 61.598 62.100 -0.000 0.000 0.977 219 T CB 1.239 70.107 68.868 -0.000 0.000 0.996 219 T HN 0.492 8.732 8.240 -0.000 0.000 0.448 220 S N 3.563 119.263 115.700 -0.000 0.000 2.525 220 S HA 0.694 5.164 4.470 -0.000 0.000 0.290 220 S C -1.449 173.151 174.600 -0.000 0.000 1.152 220 S CA -0.946 57.254 58.200 -0.000 0.000 1.072 220 S CB 0.285 63.485 63.200 -0.000 0.000 1.027 220 S HN 0.898 9.208 8.310 -0.000 0.000 0.500 221 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 221 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 221 P CB 0.000 31.700 31.700 -0.000 0.000 0.726