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 3k24_1_D DATA FIRST_RESID 109 DATA SEQUENCE QLA 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 109 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 109 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 109 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 109 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 110 L N 0.251 121.474 121.223 -0.000 0.000 2.365 110 L HA 0.999 5.339 4.340 -0.000 0.000 0.273 110 L C -0.173 176.697 176.870 -0.000 0.000 1.000 110 L CA -0.924 53.916 54.840 -0.000 0.000 0.819 110 L CB 1.955 44.014 42.059 -0.000 0.000 1.284 110 L HN 0.776 9.006 8.230 -0.000 0.000 0.418 111 A N 0.000 122.820 122.820 -0.000 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 111 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 111 A HN 0.000 8.150 8.150 -0.000 0.000 0.486