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 2vxc_1_C DATA FIRST_RESID 140 DATA SEQUENCE QEL 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 140 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 140 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 140 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 140 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 141 E N 0.052 120.252 120.200 -0.000 0.000 8.367 141 E HA -0.191 4.159 4.350 -0.000 0.000 0.467 141 E C -1.048 175.552 176.600 -0.000 0.000 0.968 141 E CA 0.864 57.264 56.400 -0.000 0.000 1.684 141 E CB -0.545 29.155 29.700 -0.000 0.000 0.997 141 E HN 0.249 8.609 8.360 -0.000 0.000 0.275 142 L N 0.000 121.223 121.223 -0.000 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 142 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 142 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 142 L HN 0.000 8.230 8.230 -0.000 0.000 0.502