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_C 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 0.695 115.249 114.554 -0.000 0.000 2.923 214 T HA 0.774 5.124 4.350 -0.000 0.000 0.311 214 T C -0.708 173.992 174.700 -0.000 0.000 1.183 214 T CA -0.457 61.643 62.100 -0.000 0.000 1.020 214 T CB 1.945 70.813 68.868 -0.000 0.000 1.165 214 T HN 0.566 8.806 8.240 -0.000 0.000 0.482 215 R N 1.239 121.739 120.500 -0.000 0.000 2.725 215 R HA 0.517 4.857 4.340 -0.000 0.000 0.277 215 R C -1.649 174.651 176.300 -0.000 0.000 0.987 215 R CA -0.988 55.112 56.100 -0.000 0.000 0.901 215 R CB 1.788 32.088 30.300 -0.000 0.000 1.207 215 R HN 0.519 8.789 8.270 -0.000 0.000 0.463 216 D N 1.566 121.966 120.400 -0.000 0.000 2.256 216 D HA 0.378 5.018 4.640 -0.000 0.000 0.240 216 D C -1.072 175.228 176.300 -0.000 0.000 1.062 216 D CA -0.251 53.749 54.000 -0.000 0.000 0.832 216 D CB 2.490 43.290 40.800 -0.000 0.000 1.135 216 D HN 0.043 8.413 8.370 -0.000 0.000 0.484 217 V N 1.066 120.980 119.914 -0.000 0.000 2.808 217 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 217 V C -1.065 175.029 176.094 -0.000 0.000 1.099 217 V CA -0.644 61.656 62.300 -0.000 0.000 0.920 217 V CB 1.950 33.773 31.823 -0.000 0.000 1.014 217 V HN 0.669 8.859 8.190 -0.000 0.000 0.425 218 A N 3.937 126.757 122.820 -0.000 0.000 2.310 218 A HA 0.817 5.137 4.320 -0.000 0.000 0.299 218 A C 0.225 177.809 177.584 -0.000 0.000 1.147 218 A CA 0.191 52.228 52.037 -0.000 0.000 0.818 218 A CB 0.857 19.857 19.000 -0.000 0.000 1.096 218 A HN 1.305 9.455 8.150 -0.000 0.000 0.495 219 T N -0.366 114.188 114.554 -0.000 0.000 2.855 219 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 219 T C -0.178 174.522 174.700 -0.000 0.000 1.007 219 T CA -0.510 61.590 62.100 -0.000 0.000 1.009 219 T CB 1.198 70.066 68.868 -0.000 0.000 0.983 219 T HN 0.457 8.697 8.240 -0.000 0.000 0.455 220 S N 3.386 119.086 115.700 -0.000 0.000 2.509 220 S HA 0.672 5.142 4.470 -0.000 0.000 0.297 220 S C -1.431 173.169 174.600 -0.000 0.000 1.118 220 S CA -0.969 57.231 58.200 -0.000 0.000 1.074 220 S CB 0.450 63.650 63.200 -0.000 0.000 1.038 220 S HN 0.926 9.236 8.310 -0.000 0.000 0.498 221 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