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 3cvn_1_B DATA FIRST_RESID 3 DATA SEQUENCE RAAKL 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 3 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 3 R C 0.000 176.300 176.300 -0.000 0.000 0.893 3 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 4 A N 2.143 124.963 122.820 -0.000 0.000 2.327 4 A HA 0.770 5.090 4.320 -0.000 0.000 0.283 4 A C 0.139 177.723 177.584 -0.000 0.000 1.127 4 A CA -0.161 51.876 52.037 -0.000 0.000 0.810 4 A CB 0.900 19.899 19.000 -0.000 0.000 1.066 4 A HN 0.759 8.909 8.150 -0.000 0.000 0.492 5 A N 2.610 125.430 122.820 -0.000 0.000 2.445 5 A HA 0.512 4.832 4.320 -0.000 0.000 0.242 5 A C 0.164 177.748 177.584 -0.000 0.000 1.075 5 A CA -0.155 51.882 52.037 -0.000 0.000 0.777 5 A CB 0.171 19.171 19.000 -0.000 0.000 1.013 5 A HN 0.662 8.812 8.150 -0.000 0.000 0.493 6 K N 2.384 122.784 120.400 -0.000 0.000 2.235 6 K HA 0.445 4.765 4.320 -0.000 0.000 0.266 6 K C -0.230 176.370 176.600 -0.000 0.000 0.980 6 K CA -0.254 56.033 56.287 -0.000 0.000 0.849 6 K CB 1.437 33.937 32.500 -0.000 0.000 1.098 6 K HN 0.657 8.907 8.250 -0.000 0.000 0.445 7 L N 0.000 121.223 121.223 -0.000 0.000 0.000 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 7 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 7 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 7 L HN 0.000 8.230 8.230 -0.000 0.000 0.000