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 2p8m_1_C DATA FIRST_RESID -2 DATA SEQUENCE ELLELDKWA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -2 E C 0.000 176.597 176.600 -0.006 0.000 1.382 -2 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 -2 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 -1 L N 0.833 122.052 121.223 -0.006 0.000 3.188 -1 L HA -0.043 4.297 4.340 0.000 0.000 0.424 -1 L C -1.685 175.179 176.870 -0.010 0.000 1.038 -1 L CA -0.306 54.530 54.840 -0.008 0.000 1.200 -1 L CB -1.035 41.020 42.059 -0.008 0.000 1.791 -1 L HN 0.070 nan 8.230 nan 0.000 0.454 0 L N 2.052 123.270 121.223 -0.009 0.000 2.416 0 L HA 0.271 4.611 4.340 0.000 0.000 0.272 0 L C 1.021 177.883 176.870 -0.014 0.000 1.161 0 L CA 0.891 55.725 54.840 -0.011 0.000 0.845 0 L CB 0.938 42.992 42.059 -0.008 0.000 1.119 0 L HN 0.327 nan 8.230 nan 0.000 0.464 1 E N 1.926 122.115 120.200 -0.019 0.000 2.373 1 E HA 0.148 4.498 4.350 0.000 0.000 0.267 1 E C -0.882 175.701 176.600 -0.029 0.000 1.032 1 E CA -0.714 55.670 56.400 -0.026 0.000 0.889 1 E CB 0.780 30.460 29.700 -0.033 0.000 0.984 1 E HN 0.286 nan 8.360 nan 0.000 0.425 2 L N 3.454 124.657 121.223 -0.034 0.000 2.375 2 L HA 0.162 4.503 4.340 0.000 0.000 0.271 2 L C -0.013 176.821 176.870 -0.059 0.000 1.107 2 L CA 0.068 54.888 54.840 -0.033 0.000 0.806 2 L CB 1.204 43.248 42.059 -0.025 0.000 1.146 2 L HN 0.585 nan 8.230 nan 0.000 0.447 3 D N 1.122 121.489 120.400 -0.054 0.000 2.382 3 D HA -0.004 4.636 4.640 0.000 0.000 0.240 3 D C 1.187 177.375 176.300 -0.186 0.000 1.146 3 D CA 0.162 54.104 54.000 -0.096 0.000 0.897 3 D CB 0.840 41.615 40.800 -0.041 0.000 1.197 3 D HN 0.514 nan 8.370 nan 0.000 0.432 4 K N 1.794 121.972 120.400 -0.370 0.000 2.144 4 K HA -0.182 4.138 4.320 0.000 0.000 0.209 4 K C 0.242 176.417 176.600 -0.708 0.000 1.047 4 K CA 1.439 57.308 56.287 -0.698 0.000 0.927 4 K CB -0.078 31.740 32.500 -1.137 0.000 0.716 4 K HN 0.617 nan 8.250 nan 0.000 0.454 5 W N 0.665 121.965 121.300 -0.000 0.000 2.164 5 W HA 0.454 5.114 4.660 -0.000 0.000 0.370 5 W C -0.152 176.367 176.519 -0.000 0.000 0.747 5 W CA -1.123 56.221 57.345 -0.000 0.000 2.688 5 W CB 0.441 29.901 29.460 -0.000 0.000 1.826 5 W HN 0.055 nan 8.180 nan 0.000 0.721 6 A N 0.000 122.898 122.820 0.130 0.000 2.254 6 A HA 0.000 4.320 4.320 0.000 0.000 0.244 6 A CA 0.000 52.091 52.037 0.091 0.000 0.836 6 A CB 0.000 19.025 19.000 0.042 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486