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 1cw8_5_A DATA FIRST_RESID 4 DATA SEQUENCE GXXGGC 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 4 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 8 G N -0.625 108.175 108.800 -0.000 0.000 3.431 8 G HA2 0.507 4.467 3.960 -0.000 0.000 0.152 8 G HA3 0.507 4.467 3.960 -0.000 0.000 0.152 8 G C -0.090 174.810 174.900 -0.000 0.000 1.206 8 G CA 0.757 45.857 45.100 -0.000 0.000 1.462 8 G HN 1.732 10.021 8.290 -0.000 0.000 0.729 9 C N 0.000 119.300 119.300 -0.000 0.000 2.653 9 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 9 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 9 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 9 C HN 0.000 8.230 8.230 -0.000 0.000 0.568