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 2z3d_1_I DATA FIRST_RESID 902 DATA SEQUENCE LAA 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 902 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 902 L C 0.000 176.870 176.870 -0.000 0.000 0.000 902 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 902 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 903 A N 0.663 123.483 122.820 -0.000 0.000 2.354 903 A HA 0.834 5.154 4.320 -0.000 0.000 0.269 903 A C 0.925 178.509 177.584 -0.000 0.000 1.109 903 A CA 0.337 52.374 52.037 -0.000 0.000 0.800 903 A CB 0.645 19.645 19.000 -0.000 0.000 1.045 903 A HN 0.548 8.698 8.150 -0.000 0.000 0.489 904 A N 0.000 122.820 122.820 -0.000 0.000 2.254 904 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 904 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 904 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 904 A HN 0.000 8.150 8.150 -0.000 0.000 0.486