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 3egx_1_D DATA FIRST_RESID 27 DATA SEQUENCE ACEEEN 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 27 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 27 A C 0.000 177.584 177.584 -0.000 0.000 1.274 27 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 27 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 28 C N -0.931 118.369 119.300 -0.000 0.000 2.700 28 C HA 0.269 4.729 4.460 -0.000 0.000 0.297 28 C C 1.942 176.932 174.990 -0.000 0.000 1.293 28 C CA 1.369 60.387 59.018 -0.000 0.000 1.756 28 C CB 0.216 27.956 27.740 -0.000 0.000 2.210 28 C HN 0.561 8.791 8.230 -0.000 0.000 0.553 29 E N 1.222 121.422 120.200 -0.000 0.000 2.030 29 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 29 E C 2.015 178.615 176.600 -0.000 0.000 0.974 29 E CA 1.149 57.549 56.400 -0.000 0.000 0.807 29 E CB -0.362 29.338 29.700 -0.000 0.000 0.771 29 E HN 0.699 9.059 8.360 -0.000 0.000 0.451 30 E N 0.559 120.759 120.200 -0.000 0.000 2.268 30 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 30 E C 0.399 176.999 176.600 -0.000 0.000 0.995 30 E CA 0.568 56.968 56.400 -0.000 0.000 0.836 30 E CB -0.044 29.656 29.700 -0.000 0.000 0.763 30 E HN 0.149 8.509 8.360 -0.000 0.000 0.491 31 E N 1.216 121.416 120.200 -0.000 0.000 2.405 31 E HA -0.216 4.134 4.350 -0.000 0.000 0.240 31 E C -0.901 175.699 176.600 -0.000 0.000 1.269 31 E CA 0.588 56.988 56.400 -0.000 0.000 0.716 31 E CB -1.874 27.826 29.700 -0.000 0.000 1.228 31 E HN 0.155 8.515 8.360 -0.000 0.000 0.393 32 N N 0.000 118.700 118.700 -0.000 0.000 1.763 32 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 32 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 32 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 32 N HN 0.000 8.380 8.380 -0.000 0.000 0.667