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 1hhz_1_A DATA FIRST_RESID 11 DATA SEQUENCE EKAA 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 11 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 11 E C 0.000 176.600 176.600 -0.000 0.000 1.382 11 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 11 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 12 K N -0.324 120.076 120.400 -0.000 0.000 2.218 12 K HA 0.906 5.226 4.320 -0.000 0.000 0.276 12 K C 0.448 177.048 176.600 -0.000 0.000 1.022 12 K CA 0.367 56.654 56.287 -0.000 0.000 0.946 12 K CB 0.448 32.948 32.500 -0.000 0.000 1.000 12 K HN 2.241 10.491 8.250 -0.000 0.000 0.468 13 A N -0.248 122.572 122.820 -0.000 0.000 2.354 13 A HA 0.575 4.895 4.320 -0.000 0.000 0.274 13 A C -0.857 176.727 177.584 -0.000 0.000 1.011 13 A CA -0.227 51.810 52.037 -0.000 0.000 0.527 13 A CB -1.049 17.951 19.000 -0.000 0.000 1.620 13 A HN 2.219 10.369 8.150 -0.000 0.000 0.743 14 A N 0.000 122.820 122.820 -0.000 0.000 2.254 14 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 14 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 14 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 14 A HN 0.000 8.150 8.150 -0.000 0.000 0.486