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_B DATA FIRST_RESID 20 DATA SEQUENCE AEKAA 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 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 20 A C 0.000 177.584 177.584 -0.000 0.000 1.274 20 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 20 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 21 E N 2.016 122.216 120.200 -0.000 0.000 2.812 21 E HA 0.132 4.482 4.350 -0.000 0.000 0.276 21 E C -0.144 176.456 176.600 -0.000 0.000 0.946 21 E CA 1.032 57.431 56.400 -0.000 0.000 0.971 21 E CB -0.306 29.394 29.700 -0.000 0.000 0.960 21 E HN 0.686 9.046 8.360 -0.000 0.000 0.479 22 K N 0.049 120.449 120.400 -0.000 0.000 3.096 22 K HA -0.078 4.242 4.320 -0.000 0.000 0.266 22 K C -0.284 176.316 176.600 -0.000 0.000 1.043 22 K CA 0.714 57.001 56.287 -0.000 0.000 0.758 22 K CB -2.051 30.449 32.500 -0.000 0.000 1.260 22 K HN 0.996 9.246 8.250 -0.000 0.000 0.481 23 A N -1.670 121.150 122.820 -0.000 0.000 2.301 23 A HA 0.752 5.072 4.320 -0.000 0.000 0.288 23 A C -1.364 176.220 177.584 -0.000 0.000 0.984 23 A CA -0.111 51.926 52.037 -0.000 0.000 0.540 23 A CB -0.429 18.572 19.000 -0.000 0.000 1.542 23 A HN 1.394 9.544 8.150 -0.000 0.000 0.637 24 A N 0.000 122.820 122.820 -0.000 0.000 0.000 24 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 24 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 24 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 24 A HN 0.000 8.150 8.150 -0.000 0.000 0.000