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 2ixp_1_H DATA FIRST_RESID 2 DATA SEQUENCE AAPK 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A N 1.299 124.119 122.820 -0.000 0.000 2.398 3 A HA 0.724 5.044 4.320 -0.000 0.000 0.301 3 A C -2.934 174.650 177.584 -0.000 0.000 1.041 3 A CA -1.297 50.740 52.037 -0.000 0.000 0.711 3 A CB 0.650 19.650 19.000 -0.000 0.000 1.240 3 A HN 0.211 8.361 8.150 -0.000 0.000 0.420 4 P HA 0.365 4.785 4.420 -0.000 0.000 0.269 4 P C -0.811 176.489 177.300 -0.000 0.000 1.215 4 P CA 0.143 63.243 63.100 -0.000 0.000 0.780 4 P CB 0.632 32.333 31.700 -0.000 0.000 0.898 5 K N 0.000 120.400 120.400 -0.000 0.000 2.780 5 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 5 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 5 K HN 0.000 8.250 8.250 -0.000 0.000 0.543