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_C DATA FIRST_RESID 720 DATA SEQUENCE KLNYK 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 720 K HA 0.000 nan 4.320 nan 0.000 0.191 720 K C 0.000 176.622 176.600 0.037 0.000 0.988 720 K CA 0.000 56.310 56.287 0.038 0.000 0.838 720 K CB 0.000 32.532 32.500 0.053 0.000 1.064 721 L N 2.286 123.527 121.223 0.029 0.000 2.567 721 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 721 L C 0.139 177.012 176.870 0.005 0.000 1.119 721 L CA 0.188 55.036 54.840 0.013 0.000 0.871 721 L CB -0.211 41.851 42.059 0.005 0.000 1.036 721 L HN 0.687 nan 8.230 nan 0.000 0.459 722 N N -4.682 114.039 118.700 0.035 0.000 3.413 722 N HA 0.004 4.744 4.740 -0.000 0.000 0.273 722 N C -0.064 175.558 175.510 0.188 0.000 1.458 722 N CA -0.796 52.267 53.050 0.021 0.000 0.860 722 N CB -0.014 38.451 38.487 -0.036 0.000 1.556 722 N HN -0.127 nan 8.380 nan 0.000 0.475 723 Y N -0.347 119.953 120.300 -0.000 0.000 2.395 723 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 723 Y C 0.605 176.505 175.900 -0.000 0.000 1.123 723 Y CA -0.053 58.047 58.100 -0.000 0.000 1.227 723 Y CB 0.177 38.637 38.460 -0.000 0.000 1.012 723 Y HN 0.207 nan 8.280 nan 0.000 0.552 724 K N 0.000 120.494 120.400 0.156 0.000 0.000 724 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 724 K CA 0.000 56.340 56.287 0.087 0.000 0.000 724 K CB 0.000 32.531 32.500 0.051 0.000 0.000 724 K HN 0.000 nan 8.250 nan 0.000 0.000