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 2wp2_1_P DATA FIRST_RESID 4 DATA SEQUENCE GXGGXGLGKG 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 10 L N 0.996 122.219 121.223 -0.000 0.000 2.483 10 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 10 L C 1.752 178.622 176.870 -0.000 0.000 1.213 10 L CA 1.398 56.238 54.840 -0.000 0.000 0.843 10 L CB 0.628 42.687 42.059 -0.000 0.000 1.107 10 L HN 0.535 8.765 8.230 -0.000 0.000 0.487 11 G N 0.740 109.540 108.800 -0.000 0.000 2.155 11 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 11 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 11 G C 0.579 175.479 174.900 -0.000 0.000 0.983 11 G CA 1.096 46.196 45.100 -0.000 0.000 0.676 11 G HN 1.134 9.424 8.290 -0.000 0.000 0.528 12 K N -1.990 118.410 120.400 -0.000 0.000 2.402 12 K HA 0.387 4.707 4.320 -0.000 0.000 0.294 12 K C 1.862 178.462 176.600 -0.000 0.000 1.526 12 K CA 2.329 58.616 56.287 -0.000 0.000 0.866 12 K CB -1.185 31.315 32.500 -0.000 0.000 0.934 12 K HN 2.745 10.995 8.250 -0.000 0.000 0.920 13 G N 0.000 108.800 108.800 -0.000 0.000 5.446 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 13 G HN 0.000 8.290 8.290 -0.000 0.000 0.925