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 1j8n_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWGcXGKLIc TTA 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 I HA 0.000 4.234 4.170 0.106 0.000 0.288 2 I C 0.000 176.276 176.117 0.264 0.000 1.063 2 I CA 0.000 61.373 61.300 0.122 0.000 1.566 2 I CB 0.000 38.050 38.000 0.083 0.000 1.214 3 W N 2.446 123.746 121.300 -0.000 0.000 3.075 3 W HA 0.479 5.139 4.660 -0.000 0.000 0.334 3 W C 0.944 177.464 176.519 -0.000 0.000 1.288 3 W CA -0.296 57.049 57.345 -0.000 0.000 1.095 3 W CB 0.950 30.410 29.460 -0.000 0.000 1.564 3 W HN -0.017 8.335 8.180 0.288 0.000 0.629 4 G N 0.726 109.515 108.800 -0.020 0.000 2.597 4 G HA2 -0.301 3.609 3.960 -0.084 0.000 0.222 4 G HA3 -0.301 3.559 3.960 -0.165 0.000 0.222 4 G C -0.537 174.375 174.900 0.020 0.000 1.135 4 G CA 1.256 46.311 45.100 -0.075 0.000 0.759 4 G HN 0.076 8.167 8.290 -0.331 0.000 0.595 8 K N 1.348 121.759 120.400 0.019 0.000 3.041 8 K HA 0.174 4.504 4.320 0.015 0.000 0.243 8 K C -0.808 175.799 176.600 0.013 0.000 1.167 8 K CA 0.129 56.425 56.287 0.015 0.000 1.235 8 K CB -1.119 31.388 32.500 0.012 0.000 1.205 8 K HN 0.096 8.357 8.250 0.018 0.000 0.448 9 L N -1.892 119.340 121.223 0.015 0.000 2.546 9 L HA 0.055 4.401 4.340 0.010 0.000 0.182 9 L C -0.472 176.404 176.870 0.010 0.000 1.167 9 L CA 1.777 56.625 54.840 0.012 0.000 0.845 9 L CB 1.539 43.606 42.059 0.014 0.000 1.134 9 L HN -0.730 7.410 8.230 0.019 0.101 0.500 10 I N -1.639 118.937 120.570 0.011 0.000 2.700 10 I HA 0.175 4.347 4.170 0.004 0.000 0.272 10 I C -1.626 174.495 176.117 0.006 0.000 1.293 10 I CA -0.432 60.872 61.300 0.006 0.000 0.989 10 I CB 0.180 38.181 38.000 0.002 0.000 1.301 10 I HN -0.669 7.550 8.210 0.016 0.000 0.525 11 c N 5.018 123.623 118.600 0.008 0.000 2.435 11 c HA 0.145 4.721 4.570 0.011 0.000 0.326 11 c C -0.936 173.152 174.090 -0.003 0.000 1.328 11 c CA -0.044 56.291 56.329 0.009 0.000 1.741 11 c CB -1.252 41.269 42.510 0.018 0.000 1.998 11 c HN 0.096 8.331 8.230 0.008 0.000 0.585 12 T N 1.216 115.765 114.554 -0.008 0.000 3.225 12 T HA 0.090 4.428 4.350 -0.020 0.000 0.356 12 T C -1.975 172.715 174.700 -0.016 0.000 1.460 12 T CA 0.275 62.367 62.100 -0.014 0.000 1.126 12 T CB 1.333 70.196 68.868 -0.008 0.000 1.321 12 T HN -0.445 7.691 8.240 -0.007 0.100 0.478 13 T N 5.725 120.266 114.554 -0.023 0.000 3.706 13 T HA 0.261 4.601 4.350 -0.017 0.000 0.292 13 T C -1.829 172.855 174.700 -0.025 0.000 0.693 13 T CA 0.285 62.372 62.100 -0.022 0.000 1.126 13 T CB 0.331 69.184 68.868 -0.025 0.000 1.043 13 T HN -0.258 7.966 8.240 -0.027 0.000 0.501 14 A N 0.000 122.808 122.820 -0.020 0.000 0.000 14 A HA 0.000 4.307 4.320 -0.021 0.000 0.000 14 A CA 0.000 52.025 52.037 -0.020 0.000 0.000 14 A CB 0.000 18.986 19.000 -0.023 0.000 0.000 14 A HN 0.000 8.140 8.150 -0.017 0.000 0.000