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_C DATA FIRST_RESID 301 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 301 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 301 E C 0.000 176.600 176.600 -0.000 0.000 1.382 301 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 301 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 302 L N 1.439 122.662 121.223 -0.000 0.000 2.012 302 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 302 L C 1.101 177.971 176.870 -0.000 0.000 1.073 302 L CA 3.045 57.885 54.840 -0.000 0.000 0.748 302 L CB -0.731 41.328 42.059 -0.000 0.000 0.891 302 L HN -0.247 7.983 8.230 -0.000 0.000 0.431 303 L N -1.702 119.521 121.223 -0.000 0.000 2.046 303 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 303 L C 1.621 178.491 176.870 -0.000 0.000 1.077 303 L CA 3.292 58.132 54.840 -0.000 0.000 0.747 303 L CB -1.238 40.821 42.059 -0.000 0.000 0.896 303 L HN -0.249 7.981 8.230 -0.000 0.000 0.432 304 K N -2.149 118.251 120.400 -0.000 0.000 2.032 304 K HA -0.423 3.897 4.320 -0.000 0.000 0.209 304 K C 2.488 179.088 176.600 -0.000 0.000 1.048 304 K CA 3.906 60.193 56.287 -0.000 0.000 0.927 304 K CB -0.539 31.961 32.500 -0.000 0.000 0.712 304 K HN 0.039 8.289 8.250 -0.000 0.000 0.441 305 K N -1.376 119.024 120.400 -0.000 0.000 2.057 305 K HA -0.238 4.242 4.320 -0.000 -0.160 0.207 305 K C 2.633 179.233 176.600 -0.000 0.000 1.049 305 K CA 3.187 59.474 56.287 -0.000 0.000 0.931 305 K CB -0.087 32.413 32.500 -0.000 0.000 0.714 305 K HN -0.320 7.930 8.250 -0.000 0.000 0.440 306 L N -0.889 120.334 121.223 -0.000 0.000 2.046 306 L HA -0.346 3.994 4.340 -0.000 0.000 0.208 306 L C 2.180 179.050 176.870 -0.000 0.000 1.077 306 L CA 3.063 57.903 54.840 -0.000 0.000 0.747 306 L CB -0.324 41.735 42.059 -0.000 0.000 0.896 306 L HN -0.312 7.918 8.230 -0.000 0.000 0.432 307 L N -2.237 118.986 121.223 -0.000 0.000 2.093 307 L HA -0.438 3.902 4.340 -0.000 0.000 0.208 307 L C 2.396 179.266 176.870 -0.000 0.000 1.085 307 L CA 3.121 57.961 54.840 -0.000 0.000 0.755 307 L CB -0.833 41.226 42.059 -0.000 0.000 0.904 307 L HN -0.249 7.981 8.230 -0.000 0.000 0.435 308 E N -0.453 119.747 120.200 -0.000 0.000 2.085 308 E HA -0.423 3.927 4.350 -0.000 0.000 0.194 308 E C 2.642 179.242 176.600 -0.000 0.000 0.994 308 E CA 3.506 59.906 56.400 -0.000 0.000 0.801 308 E CB -0.359 29.341 29.700 -0.000 0.000 0.743 308 E HN 0.046 8.406 8.360 -0.000 0.000 0.453 309 E N -1.611 118.589 120.200 -0.000 0.000 2.152 309 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 309 E C 2.688 179.288 176.600 -0.000 0.000 0.983 309 E CA 2.008 58.408 56.400 -0.000 0.000 0.818 309 E CB -0.357 29.343 29.700 -0.000 0.000 0.758 309 E HN -0.455 7.822 8.360 -0.000 0.083 0.467 310 L N -1.343 119.880 121.223 -0.000 0.000 2.093 310 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 310 L C 2.152 179.022 176.870 -0.000 0.000 1.085 310 L CA 2.007 56.847 54.840 -0.000 0.000 0.755 310 L CB -0.099 41.960 42.059 -0.000 0.000 0.904 310 L HN -0.358 7.872 8.230 -0.000 0.000 0.435 311 K N -2.188 118.212 120.400 -0.000 0.000 2.057 311 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 311 K C 0.816 177.416 176.600 -0.000 0.000 1.050 311 K CA 0.950 57.237 56.287 -0.000 0.000 0.935 311 K CB 1.107 33.606 32.500 -0.000 0.000 0.715 311 K HN -0.485 7.765 8.250 -0.000 0.000 0.439 312 G N 0.000 108.800 108.800 -0.000 0.000 5.446 312 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 312 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 312 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 312 G HN 0.000 8.290 8.290 -0.000 0.000 0.925