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 2z8p_1_B DATA FIRST_RESID 180 DATA SEQUENCE GEAXVXA 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 180 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 180 G C 0.000 174.900 174.900 -0.000 0.000 0.946 180 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 181 E N 0.709 120.909 120.200 -0.000 0.000 2.496 181 E HA 0.552 4.902 4.350 -0.000 0.000 0.200 181 E C 0.967 177.567 176.600 -0.000 0.000 1.016 181 E CA -0.022 56.378 56.400 -0.000 0.000 0.962 181 E CB 1.254 30.954 29.700 -0.000 0.000 1.071 181 E HN 0.449 8.809 8.360 -0.000 0.000 0.457 186 A N 0.000 122.820 122.820 -0.000 0.000 2.254 186 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 186 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 186 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 186 A HN 0.000 8.150 8.150 -0.000 0.000 0.486