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 2dvq_1_P DATA FIRST_RESID 8 DATA SEQUENCE KGLGXGGA 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 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 8 K C 0.000 176.600 176.600 -0.000 0.000 0.988 8 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 8 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 9 G N -0.844 107.956 108.800 -0.000 0.000 2.525 9 G HA2 0.321 4.281 3.960 -0.000 0.000 0.685 9 G HA3 0.321 4.281 3.960 -0.000 0.000 0.685 9 G C -0.179 174.721 174.900 -0.000 0.000 1.290 9 G CA 0.170 45.270 45.100 -0.000 0.000 0.915 9 G HN 1.366 9.656 8.290 -0.000 0.000 0.548 10 L N -0.276 120.947 121.223 -0.000 0.000 2.885 10 L HA 0.676 5.016 4.340 -0.000 0.000 0.263 10 L C 1.469 178.339 176.870 -0.000 0.000 1.033 10 L CA 2.564 57.404 54.840 -0.000 0.000 1.051 10 L CB 0.163 42.222 42.059 -0.000 0.000 1.860 10 L HN 2.976 11.206 8.230 -0.000 0.000 0.544 14 G N -0.898 107.902 108.800 -0.000 0.000 1.930 14 G HA2 0.805 4.765 3.960 -0.000 0.000 0.286 14 G HA3 0.805 4.765 3.960 -0.000 0.000 0.286 14 G C -0.452 174.448 174.900 -0.000 0.000 2.113 14 G CA 1.104 46.204 45.100 -0.000 0.000 0.875 14 G HN 2.291 10.581 8.290 -0.000 0.000 0.543 15 A N 0.000 122.820 122.820 -0.000 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.486