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_V 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 0.000 176.094 176.094 0.001 0.000 1.182 711 V CA 0.000 62.306 62.300 0.010 0.000 1.235 711 V CB 0.000 31.827 31.823 0.007 0.000 1.184 712 E N 3.684 123.894 120.200 0.016 0.000 2.212 712 E HA 0.544 4.893 4.350 -0.002 0.000 0.270 712 E C -2.644 173.969 176.600 0.021 0.000 0.956 712 E CA -2.179 54.228 56.400 0.011 0.000 0.825 712 E CB 2.041 31.749 29.700 0.012 0.000 1.167 712 E HN 0.426 nan 8.360 nan 0.000 0.400 713 P HA -0.077 nan 4.420 nan 0.000 0.257 713 P C 0.417 177.741 177.300 0.041 0.000 1.162 713 P CA 1.260 64.373 63.100 0.022 0.000 0.762 713 P CB 0.136 31.843 31.700 0.012 0.000 0.753 714 G N 2.212 111.052 108.800 0.068 0.000 2.194 714 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.236 714 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.236 714 G C -0.075 174.873 174.900 0.080 0.000 0.987 714 G CA -0.416 44.725 45.100 0.070 0.000 0.635 714 G HN 0.487 nan 8.290 nan 0.000 0.520 715 D N 1.802 122.262 120.400 0.099 0.000 2.341 715 D HA 0.393 5.032 4.640 -0.002 0.000 0.245 715 D C 0.306 176.705 176.300 0.165 0.000 1.106 715 D CA -0.147 53.916 54.000 0.104 0.000 0.905 715 D CB 0.746 41.603 40.800 0.095 0.000 1.202 715 D HN 0.198 nan 8.370 nan 0.000 0.426 716 D N 0.614 121.064 120.400 0.083 0.000 2.382 716 D HA 0.245 4.884 4.640 -0.002 0.000 0.240 716 D C 0.146 176.510 176.300 0.107 0.000 1.146 716 D CA 0.322 54.324 54.000 0.004 0.000 0.897 716 D CB 0.615 41.380 40.800 -0.058 0.000 1.197 716 D HN 0.276 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