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 1d00_1_I DATA FIRST_RESID 250 DATA SEQUENCE PVQET 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 250 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 250 P C 0.000 177.300 177.300 -0.000 0.000 1.155 250 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 250 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 251 V N 1.144 121.058 119.914 -0.000 0.000 2.487 251 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 251 V C 0.085 176.179 176.094 -0.000 0.000 1.028 251 V CA -0.634 61.666 62.300 -0.000 0.000 0.860 251 V CB 1.723 33.546 31.823 -0.000 0.000 0.991 251 V HN 0.520 8.710 8.190 -0.000 0.000 0.427 252 Q N 2.744 122.544 119.800 -0.000 0.000 2.432 252 Q HA 0.163 4.503 4.340 -0.000 0.000 0.264 252 Q C 0.409 176.409 176.000 -0.000 0.000 1.035 252 Q CA 0.011 55.814 55.803 -0.000 0.000 0.908 252 Q CB 0.945 29.683 28.738 -0.000 0.000 1.280 252 Q HN 0.877 9.147 8.270 -0.000 0.000 0.455 253 E N 0.601 120.800 120.200 -0.000 0.000 2.392 253 E HA 0.206 4.556 4.350 -0.000 0.000 0.256 253 E C -0.535 176.065 176.600 -0.000 0.000 1.145 253 E CA -0.406 55.994 56.400 -0.000 0.000 0.929 253 E CB 0.738 30.438 29.700 -0.000 0.000 0.998 253 E HN 0.298 8.658 8.360 -0.000 0.000 0.442 254 T N 0.000 114.554 114.554 -0.000 0.000 0.000 254 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 254 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 254 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 254 T HN 0.000 8.240 8.240 -0.000 0.000 0.000