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 2zl4_1_Q DATA FIRST_RESID 201 DATA SEQUENCE AAAA 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 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A C 0.000 177.584 177.584 -0.000 0.000 1.274 201 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 201 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 202 A N 0.316 123.136 122.820 -0.000 0.000 2.580 202 A HA 0.539 4.859 4.320 -0.000 0.000 0.244 202 A C 0.670 178.254 177.584 -0.000 0.000 1.045 202 A CA 1.089 53.126 52.037 -0.000 0.000 0.761 202 A CB -0.514 18.486 19.000 -0.000 0.000 0.962 202 A HN 2.519 10.669 8.150 -0.000 0.000 0.512 203 A N 1.777 124.597 122.820 -0.000 0.000 2.430 203 A HA 0.966 5.286 4.320 -0.000 0.000 0.300 203 A C 0.034 177.618 177.584 -0.000 0.000 1.124 203 A CA -0.019 52.018 52.037 -0.000 0.000 0.766 203 A CB 1.490 20.489 19.000 -0.000 0.000 1.328 203 A HN 2.448 10.598 8.150 -0.000 0.000 0.424 204 A N 0.000 122.820 122.820 -0.000 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 204 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 204 A HN 0.000 8.150 8.150 -0.000 0.000 0.486