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_D DATA FIRST_RESID 401 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 401 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 401 E C 0.000 176.600 176.600 -0.000 0.000 1.382 401 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 401 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 402 L N 1.198 122.421 121.223 -0.000 0.000 2.012 402 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 402 L C 1.046 177.916 176.870 -0.000 0.000 1.073 402 L CA 3.002 57.842 54.840 -0.000 0.000 0.748 402 L CB -0.374 41.685 42.059 -0.000 0.000 0.891 402 L HN -0.228 8.002 8.230 -0.000 0.000 0.431 403 L N -1.224 119.999 121.223 -0.000 0.000 2.046 403 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 403 L C 1.335 178.205 176.870 -0.000 0.000 1.077 403 L CA 2.885 57.725 54.840 -0.000 0.000 0.747 403 L CB -1.219 40.840 42.059 -0.000 0.000 0.896 403 L HN -0.262 7.968 8.230 -0.000 0.000 0.432 404 K N -1.679 118.721 120.400 -0.000 0.000 2.057 404 K HA -0.367 3.953 4.320 -0.000 0.000 0.207 404 K C 2.537 179.137 176.600 -0.000 0.000 1.049 404 K CA 3.720 60.007 56.287 -0.000 0.000 0.931 404 K CB -0.514 31.986 32.500 -0.000 0.000 0.714 404 K HN 0.011 8.188 8.250 -0.000 0.073 0.440 405 K N -1.630 118.770 120.400 -0.000 0.000 2.097 405 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 405 K C 2.290 178.890 176.600 -0.000 0.000 1.050 405 K CA 2.100 58.387 56.287 -0.000 0.000 0.938 405 K CB -0.464 32.036 32.500 -0.000 0.000 0.718 405 K HN -0.234 8.016 8.250 -0.000 0.000 0.442 406 L N 0.450 121.673 121.223 -0.000 0.000 1.989 406 L HA -0.327 4.013 4.340 -0.000 0.000 0.211 406 L C 1.615 178.485 176.870 -0.000 0.000 1.071 406 L CA 3.302 58.142 54.840 -0.000 0.000 0.749 406 L CB -0.337 41.722 42.059 -0.000 0.000 0.890 406 L HN -0.282 7.948 8.230 -0.000 0.000 0.431 407 L N -2.844 118.379 121.223 -0.000 0.000 2.083 407 L HA -0.502 3.838 4.340 -0.000 0.000 0.209 407 L C 2.241 179.111 176.870 -0.000 0.000 1.083 407 L CA 3.250 58.090 54.840 -0.000 0.000 0.752 407 L CB -0.676 41.383 42.059 -0.000 0.000 0.899 407 L HN -0.236 7.994 8.230 -0.000 0.000 0.433 408 E N -0.575 119.625 120.200 -0.000 0.000 2.051 408 E HA -0.423 3.927 4.350 -0.000 0.000 0.192 408 E C 2.286 178.886 176.600 -0.000 0.000 0.991 408 E CA 3.028 59.428 56.400 -0.000 0.000 0.799 408 E CB -0.488 29.212 29.700 -0.000 0.000 0.748 408 E HN -0.228 8.132 8.360 -0.000 0.000 0.449 409 E N -1.667 118.533 120.200 -0.000 0.000 2.106 409 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 409 E C 2.249 178.849 176.600 -0.000 0.000 0.984 409 E CA 2.252 58.652 56.400 -0.000 0.000 0.806 409 E CB -0.169 29.531 29.700 -0.000 0.000 0.750 409 E HN -0.430 7.930 8.360 -0.000 0.000 0.458 410 L N -3.207 118.016 121.223 -0.000 0.000 2.046 410 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 410 L C 2.043 178.913 176.870 -0.000 0.000 1.077 410 L CA 1.985 56.825 54.840 -0.000 0.000 0.747 410 L CB 0.247 42.306 42.059 -0.000 0.000 0.896 410 L HN -0.273 7.957 8.230 -0.000 0.000 0.432 411 K N -3.984 116.416 120.400 -0.000 0.000 2.228 411 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 411 K C 1.093 177.693 176.600 -0.000 0.000 1.051 411 K CA 0.380 56.667 56.287 -0.000 0.000 0.960 411 K CB 0.748 33.248 32.500 -0.000 0.000 0.743 411 K HN -0.474 7.776 8.250 -0.000 0.000 0.458 412 G N 0.000 108.800 108.800 -0.000 0.000 5.446 412 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 412 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 412 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 412 G HN 0.000 8.290 8.290 -0.000 0.000 0.925