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_W 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 0.000 176.086 176.094 -0.013 0.000 1.182 711 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 711 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 712 E N 3.330 123.531 120.200 0.001 0.000 2.222 712 E HA 0.584 4.934 4.350 -0.000 0.000 0.267 712 E C -2.683 173.918 176.600 0.002 0.000 0.963 712 E CA -2.249 54.149 56.400 -0.003 0.000 0.837 712 E CB 2.068 31.770 29.700 0.004 0.000 1.183 712 E HN 0.474 nan 8.360 nan 0.000 0.403 713 P HA -0.038 nan 4.420 nan 0.000 0.258 713 P C 0.346 177.661 177.300 0.024 0.000 1.172 713 P CA 1.176 64.277 63.100 0.002 0.000 0.762 713 P CB 0.241 31.939 31.700 -0.002 0.000 0.764 714 G N 2.276 111.105 108.800 0.048 0.000 2.194 714 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 714 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 714 G C -0.093 174.854 174.900 0.079 0.000 0.987 714 G CA -0.423 44.714 45.100 0.062 0.000 0.635 714 G HN 0.486 nan 8.290 nan 0.000 0.520 715 D N 2.065 122.518 120.400 0.089 0.000 2.382 715 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 715 D C 0.386 176.799 176.300 0.187 0.000 1.120 715 D CA -0.087 53.975 54.000 0.104 0.000 0.890 715 D CB 0.708 41.559 40.800 0.085 0.000 1.201 715 D HN 0.259 nan 8.370 nan 0.000 0.433 716 D N 1.005 121.480 120.400 0.125 0.000 2.399 716 D HA 0.232 4.872 4.640 -0.000 0.000 0.241 716 D C 0.186 176.592 176.300 0.176 0.000 1.133 716 D CA 0.370 54.421 54.000 0.084 0.000 0.890 716 D CB 0.652 41.445 40.800 -0.012 0.000 1.201 716 D HN 0.302 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