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 3luo_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALPA 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 L N 1.952 123.175 121.223 -0.000 0.000 2.492 3 L HA 0.297 4.637 4.340 -0.000 0.000 0.280 3 L C -1.945 174.925 176.870 -0.000 0.000 1.240 3 L CA -1.040 53.800 54.840 -0.000 0.000 0.831 3 L CB -0.677 41.382 42.059 -0.000 0.000 1.100 3 L HN 0.366 8.596 8.230 -0.000 0.000 0.505 4 P HA 0.305 4.725 4.420 -0.000 0.000 0.271 4 P C -0.751 176.549 177.300 -0.000 0.000 1.226 4 P CA -0.062 63.038 63.100 -0.000 0.000 0.765 4 P CB 1.010 32.710 31.700 -0.000 0.000 0.835 5 A N 0.000 122.820 122.820 -0.000 0.000 2.254 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 A HN 0.000 8.150 8.150 -0.000 0.000 0.486