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 3iqi_1_P DATA FIRST_RESID 264 DATA SEQUENCE NENI 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 264 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 264 N C 0.000 175.510 175.510 -0.000 0.000 1.280 264 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 264 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 265 E N 1.299 121.499 120.200 -0.000 0.000 2.476 265 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 265 E C -0.287 176.313 176.600 -0.000 0.000 1.064 265 E CA -0.013 56.388 56.400 -0.000 0.000 0.866 265 E CB -0.432 29.268 29.700 -0.000 0.000 0.952 265 E HN 0.410 8.770 8.360 -0.000 0.000 0.492 266 N N 1.498 120.198 118.700 -0.000 0.000 3.103 266 N HA 0.161 4.901 4.740 -0.000 0.000 0.305 266 N C -0.714 174.796 175.510 -0.000 0.000 1.232 266 N CA 0.035 53.085 53.050 -0.000 0.000 1.190 266 N CB -0.465 38.022 38.487 -0.000 0.000 1.461 266 N HN 0.226 8.606 8.380 -0.000 0.000 0.538 267 I N 0.000 120.570 120.570 -0.000 0.000 2.984 267 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 267 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 267 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 267 I HN 0.000 8.210 8.210 -0.000 0.000 0.494