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 1hte_1_C DATA FIRST_RESID 202 DATA SEQUENCE LQES 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 202 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 202 L C 0.000 176.870 176.870 -0.000 0.000 1.165 202 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 202 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 203 Q N 3.811 123.611 119.800 -0.000 0.000 2.371 203 Q HA 0.381 4.721 4.340 -0.000 0.000 0.244 203 Q C -1.725 174.275 176.000 -0.000 0.000 0.882 203 Q CA -0.459 55.344 55.803 -0.000 0.000 0.866 203 Q CB 1.957 30.695 28.738 -0.000 0.000 1.399 203 Q HN 0.789 9.059 8.270 -0.000 0.000 0.432 204 E N 1.180 121.380 120.200 -0.000 0.000 2.239 204 E HA 0.593 4.943 4.350 -0.000 0.000 0.261 204 E C -0.060 176.540 176.600 -0.000 0.000 1.016 204 E CA -0.496 55.904 56.400 -0.000 0.000 0.882 204 E CB 1.333 31.033 29.700 -0.000 0.000 1.190 204 E HN 0.753 9.113 8.360 -0.000 0.000 0.415 205 S N 0.000 115.700 115.700 -0.000 0.000 2.498 205 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 205 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 205 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 205 S HN 0.000 8.310 8.310 -0.000 0.000 0.517