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 1a30_1_C DATA FIRST_RESID 506 DATA SEQUENCE EDL 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 506 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 506 E C 0.000 176.600 176.600 -0.000 0.000 1.382 506 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 506 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 507 D N 3.487 123.887 120.400 -0.000 0.000 2.408 507 D HA 0.342 4.982 4.640 -0.000 0.000 0.261 507 D C -0.422 175.878 176.300 -0.000 0.000 1.190 507 D CA -0.233 53.767 54.000 -0.000 0.000 0.910 507 D CB 1.338 42.138 40.800 -0.000 0.000 1.097 507 D HN 0.271 8.641 8.370 -0.000 0.000 0.522 508 L N 0.000 121.223 121.223 -0.000 0.000 2.949 508 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 508 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 508 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 508 L HN 0.000 8.230 8.230 -0.000 0.000 0.502