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 1z8g_1_L DATA FIRST_RESID 2 DATA SEQUENCE KQL 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 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.600 176.600 -0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 Q N 4.695 124.495 119.800 -0.000 0.000 2.333 3 Q HA 0.415 4.755 4.340 -0.000 0.000 0.267 3 Q C -0.495 175.505 176.000 -0.000 0.000 1.012 3 Q CA -0.816 54.987 55.803 -0.000 0.000 0.824 3 Q CB 1.248 29.986 28.738 -0.000 0.000 1.290 3 Q HN 0.543 8.813 8.270 -0.000 0.000 0.449 4 L N 0.000 121.223 121.223 -0.000 0.000 2.949 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 4 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 4 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 4 L HN 0.000 8.230 8.230 -0.000 0.000 0.502