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_T 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 0.004 0.000 1.182 711 V CA 0.000 62.307 62.300 0.012 0.000 1.235 711 V CB 0.000 31.833 31.823 0.017 0.000 1.184 712 E N 5.765 125.977 120.200 0.020 0.000 2.222 712 E HA 0.530 4.880 4.350 0.000 0.000 0.267 712 E C -2.625 173.992 176.600 0.028 0.000 0.963 712 E CA -2.097 54.312 56.400 0.015 0.000 0.837 712 E CB 1.807 31.517 29.700 0.015 0.000 1.183 712 E HN 0.432 nan 8.360 nan 0.000 0.403 713 P HA -0.073 nan 4.420 nan 0.000 0.258 713 P C 0.475 177.804 177.300 0.047 0.000 1.172 713 P CA 1.284 64.403 63.100 0.030 0.000 0.762 713 P CB 0.166 31.877 31.700 0.018 0.000 0.764 714 G N 2.344 111.189 108.800 0.075 0.000 2.213 714 G HA2 -0.185 3.775 3.960 0.000 0.000 0.236 714 G HA3 -0.185 3.775 3.960 0.000 0.000 0.236 714 G C -0.051 174.898 174.900 0.081 0.000 0.991 714 G CA -0.387 44.756 45.100 0.072 0.000 0.629 714 G HN 0.493 nan 8.290 nan 0.000 0.517 715 D N 2.046 122.507 120.400 0.100 0.000 2.382 715 D HA 0.359 4.999 4.640 0.000 0.000 0.245 715 D C 0.399 176.794 176.300 0.159 0.000 1.120 715 D CA -0.055 54.008 54.000 0.104 0.000 0.890 715 D CB 0.678 41.537 40.800 0.098 0.000 1.201 715 D HN 0.264 nan 8.370 nan 0.000 0.433 716 D N 0.739 121.181 120.400 0.071 0.000 2.399 716 D HA 0.224 4.864 4.640 0.000 0.000 0.241 716 D C 0.142 176.495 176.300 0.087 0.000 1.133 716 D CA 0.428 54.416 54.000 -0.021 0.000 0.890 716 D CB 0.626 41.386 40.800 -0.067 0.000 1.201 716 D HN 0.274 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