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 1by5_1_B DATA FIRST_RESID 804 DATA SEQUENCE GGG 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 804 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 804 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 804 G C 0.000 174.900 174.900 -0.000 0.000 0.000 804 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 805 G N 1.610 110.410 108.800 -0.000 0.000 3.660 805 G HA2 0.307 4.267 3.960 -0.000 0.000 0.202 805 G HA3 0.307 4.267 3.960 -0.000 0.000 0.202 805 G C 1.445 176.345 174.900 -0.000 0.000 1.170 805 G CA 1.180 46.280 45.100 -0.000 0.000 0.769 805 G HN 1.606 9.896 8.290 -0.000 0.000 0.644 806 G N 0.000 108.800 108.800 -0.000 0.000 5.446 806 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 806 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 806 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 806 G HN 0.000 8.290 8.290 -0.000 0.000 0.925