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 1rfi_1_E DATA FIRST_RESID 721 DATA SEQUENCE LNY 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 721 L HA 0.000 nan 4.340 nan 0.000 0.249 721 L C 0.000 176.872 176.870 0.003 0.000 1.165 721 L CA 0.000 54.847 54.840 0.012 0.000 0.813 721 L CB 0.000 42.063 42.059 0.007 0.000 0.961 722 N N -2.891 115.827 118.700 0.030 0.000 3.356 722 N HA 0.245 4.985 4.740 -0.000 0.000 0.246 722 N C -1.057 174.552 175.510 0.163 0.000 1.480 722 N CA -0.755 52.303 53.050 0.014 0.000 0.877 722 N CB 0.440 38.904 38.487 -0.038 0.000 1.431 722 N HN -0.224 nan 8.380 nan 0.000 0.500 723 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 723 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 723 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 723 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 723 Y HN 0.000 nan 8.280 nan 0.000 0.758