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 1byz_1_B DATA FIRST_RESID 201 DATA SEQUENCE ELLKKLLEEL KG 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 201 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 201 E C 0.000 176.600 176.600 -0.000 0.000 1.382 201 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 201 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 202 L N 1.078 122.301 121.223 -0.000 0.000 2.042 202 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 202 L C 1.154 178.024 176.870 -0.000 0.000 1.076 202 L CA 3.102 57.942 54.840 -0.000 0.000 0.749 202 L CB -0.402 41.657 42.059 -0.000 0.000 0.893 202 L HN -0.201 8.029 8.230 -0.000 0.000 0.432 203 L N -2.186 119.037 121.223 -0.000 0.000 2.093 203 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 203 L C 1.841 178.711 176.870 -0.000 0.000 1.085 203 L CA 3.177 58.017 54.840 -0.000 0.000 0.755 203 L CB -0.989 41.070 42.059 -0.000 0.000 0.904 203 L HN -0.209 8.021 8.230 -0.000 0.000 0.435 204 K N -0.506 119.894 120.400 -0.000 0.000 2.063 204 K HA -0.373 3.947 4.320 -0.000 0.000 0.208 204 K C 2.348 178.948 176.600 -0.000 0.000 1.048 204 K CA 3.490 59.778 56.287 -0.000 0.000 0.928 204 K CB -0.471 32.029 32.500 -0.000 0.000 0.713 204 K HN 0.111 8.288 8.250 -0.000 0.073 0.442 205 K N -1.726 118.674 120.400 -0.000 0.000 2.057 205 K HA -0.311 4.009 4.320 -0.000 0.000 0.207 205 K C 2.313 178.913 176.600 -0.000 0.000 1.049 205 K CA 3.335 59.622 56.287 -0.000 0.000 0.931 205 K CB -0.177 32.323 32.500 -0.000 0.000 0.714 205 K HN -0.277 7.973 8.250 -0.000 0.000 0.440 206 L N -0.035 121.188 121.223 -0.000 0.000 2.012 206 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 206 L C 1.535 178.405 176.870 -0.000 0.000 1.073 206 L CA 3.042 57.882 54.840 -0.000 0.000 0.748 206 L CB -0.294 41.765 42.059 -0.000 0.000 0.891 206 L HN -0.520 7.710 8.230 -0.000 0.000 0.431 207 L N -3.151 118.072 121.223 -0.000 0.000 2.083 207 L HA -0.495 3.845 4.340 -0.000 0.000 0.209 207 L C 2.069 178.939 176.870 -0.000 0.000 1.083 207 L CA 3.409 58.249 54.840 -0.000 0.000 0.752 207 L CB -0.548 41.511 42.059 -0.000 0.000 0.899 207 L HN -0.056 8.174 8.230 -0.000 0.000 0.433 208 E N -1.141 119.059 120.200 -0.000 0.000 2.153 208 E HA -0.425 3.925 4.350 -0.000 0.000 0.194 208 E C 2.104 178.704 176.600 -0.000 0.000 0.988 208 E CA 3.112 59.512 56.400 -0.000 0.000 0.811 208 E CB -0.742 28.958 29.700 -0.000 0.000 0.746 208 E HN -0.080 8.280 8.360 -0.000 0.000 0.466 209 E N -0.423 119.777 120.200 -0.000 0.000 2.107 209 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 209 E C 2.566 179.166 176.600 -0.000 0.000 0.982 209 E CA 2.107 58.507 56.400 -0.000 0.000 0.809 209 E CB -0.338 29.362 29.700 -0.000 0.000 0.756 209 E HN -0.648 7.697 8.360 -0.000 0.015 0.459 210 L N -1.693 119.530 121.223 -0.000 0.000 2.083 210 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 210 L C 2.195 179.065 176.870 -0.000 0.000 1.083 210 L CA 1.955 56.795 54.840 -0.000 0.000 0.752 210 L CB -0.141 41.918 42.059 -0.000 0.000 0.899 210 L HN -0.341 7.889 8.230 -0.000 0.000 0.433 211 K N -1.909 118.491 120.400 -0.000 0.000 2.026 211 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 211 K C 0.886 177.486 176.600 -0.000 0.000 1.048 211 K CA 1.105 57.392 56.287 -0.000 0.000 0.929 211 K CB 0.965 33.465 32.500 -0.000 0.000 0.713 211 K HN -0.398 7.852 8.250 -0.000 0.000 0.439 212 G N 0.000 108.800 108.800 -0.000 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 212 G HN 0.000 8.290 8.290 -0.000 0.000 0.925