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_Y 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 0.000 176.096 176.094 0.003 0.000 1.182 711 V CA 0.000 62.308 62.300 0.013 0.000 1.235 711 V CB 0.000 31.831 31.823 0.013 0.000 1.184 712 E N 3.584 123.794 120.200 0.016 0.000 2.212 712 E HA 0.588 4.938 4.350 0.000 0.000 0.270 712 E C -2.754 173.858 176.600 0.020 0.000 0.956 712 E CA -2.218 54.189 56.400 0.011 0.000 0.825 712 E CB 1.717 31.425 29.700 0.013 0.000 1.167 712 E HN 0.470 nan 8.360 nan 0.000 0.400 713 P HA -0.078 nan 4.420 nan 0.000 0.257 713 P C 0.515 177.838 177.300 0.038 0.000 1.162 713 P CA 1.328 64.440 63.100 0.019 0.000 0.762 713 P CB 0.183 31.889 31.700 0.010 0.000 0.753 714 G N 2.252 111.090 108.800 0.064 0.000 2.213 714 G HA2 -0.182 3.778 3.960 0.000 0.000 0.236 714 G HA3 -0.182 3.778 3.960 0.000 0.000 0.236 714 G C -0.024 174.924 174.900 0.080 0.000 0.991 714 G CA -0.395 44.745 45.100 0.068 0.000 0.629 714 G HN 0.491 nan 8.290 nan 0.000 0.517 715 D N 1.825 122.282 120.400 0.096 0.000 2.382 715 D HA 0.369 5.010 4.640 0.000 0.000 0.245 715 D C 0.327 176.729 176.300 0.170 0.000 1.120 715 D CA -0.085 53.978 54.000 0.104 0.000 0.890 715 D CB 0.708 41.565 40.800 0.095 0.000 1.201 715 D HN 0.200 nan 8.370 nan 0.000 0.433 716 D N 0.630 121.084 120.400 0.089 0.000 2.399 716 D HA 0.213 4.853 4.640 0.000 0.000 0.241 716 D C 0.093 176.460 176.300 0.112 0.000 1.133 716 D CA 0.336 54.341 54.000 0.009 0.000 0.890 716 D CB 0.590 41.355 40.800 -0.057 0.000 1.201 716 D HN 0.265 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