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 2dvr_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 -0.759 108.041 108.800 -0.000 0.000 2.440 9 G HA2 0.381 4.341 3.960 -0.000 0.000 0.684 9 G HA3 0.381 4.341 3.960 -0.000 0.000 0.684 9 G C -0.260 174.640 174.900 -0.000 0.000 1.309 9 G CA 0.160 45.260 45.100 -0.000 0.000 0.931 9 G HN 1.398 9.688 8.290 -0.000 0.000 0.612 10 L N 0.162 121.385 121.223 -0.000 0.000 3.048 10 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 10 L C 1.397 178.267 176.870 -0.000 0.000 1.057 10 L CA 2.393 57.233 54.840 -0.000 0.000 1.073 10 L CB 0.223 42.282 42.059 -0.000 0.000 1.802 10 L HN 2.959 11.189 8.230 -0.000 0.000 0.562 14 G N -0.537 108.263 108.800 -0.000 0.000 2.420 14 G HA2 1.125 5.085 3.960 -0.000 0.000 0.331 14 G HA3 1.125 5.085 3.960 -0.000 0.000 0.331 14 G C -0.143 174.757 174.900 -0.000 0.000 1.168 14 G CA 0.241 45.341 45.100 -0.000 0.000 0.936 14 G HN 1.957 10.247 8.290 -0.000 0.000 0.479 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