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 3d8a_1_U DATA FIRST_RESID 711 DATA SEQUENCE VEPGDDF 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 711 V HA 0.000 nan 4.120 nan 0.000 0.244 711 V C 0.000 176.088 176.094 -0.010 0.000 1.182 711 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 711 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 712 E N 3.079 123.284 120.200 0.009 0.000 2.212 712 E HA 0.575 4.925 4.350 0.000 0.000 0.270 712 E C -2.701 173.910 176.600 0.019 0.000 0.956 712 E CA -2.244 54.160 56.400 0.007 0.000 0.825 712 E CB 2.072 31.779 29.700 0.012 0.000 1.167 712 E HN 0.581 nan 8.360 nan 0.000 0.400 713 P HA -0.100 nan 4.420 nan 0.000 0.257 713 P C 0.426 177.751 177.300 0.042 0.000 1.162 713 P CA 1.318 64.433 63.100 0.025 0.000 0.762 713 P CB 0.158 31.866 31.700 0.014 0.000 0.753 714 G N 2.274 111.115 108.800 0.069 0.000 2.213 714 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 714 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 714 G C -0.035 174.911 174.900 0.077 0.000 0.992 714 G CA -0.409 44.731 45.100 0.066 0.000 0.632 714 G HN 0.491 nan 8.290 nan 0.000 0.511 715 D N 1.812 122.270 120.400 0.096 0.000 2.382 715 D HA 0.360 5.000 4.640 0.000 0.000 0.245 715 D C 0.270 176.668 176.300 0.164 0.000 1.120 715 D CA -0.089 53.974 54.000 0.104 0.000 0.890 715 D CB 0.746 41.603 40.800 0.096 0.000 1.201 715 D HN 0.217 nan 8.370 nan 0.000 0.433 716 D N 0.631 121.085 120.400 0.090 0.000 2.399 716 D HA 0.219 4.859 4.640 0.000 0.000 0.241 716 D C 0.063 176.439 176.300 0.126 0.000 1.133 716 D CA 0.369 54.383 54.000 0.023 0.000 0.890 716 D CB 0.638 41.417 40.800 -0.036 0.000 1.201 716 D HN 0.270 nan 8.370 nan 0.000 0.432 717 F N 0.000 119.950 119.950 -0.000 0.000 2.286 717 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 717 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 717 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 717 F HN 0.000 nan 8.300 nan 0.000 0.574