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 3al1_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 1.649 122.872 121.223 -0.000 0.000 2.017 202 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 202 L C 1.048 177.918 176.870 -0.000 0.000 1.073 202 L CA 3.045 57.885 54.840 -0.000 0.000 0.745 202 L CB -0.610 41.450 42.059 -0.000 0.000 0.894 202 L HN -0.234 7.996 8.230 -0.000 0.000 0.432 203 L N -2.535 118.688 121.223 -0.000 0.000 2.012 203 L HA -0.408 3.932 4.340 -0.000 0.000 0.210 203 L C 2.100 178.970 176.870 -0.000 0.000 1.073 203 L CA 3.939 58.779 54.840 -0.000 0.000 0.748 203 L CB -1.012 41.047 42.059 -0.000 0.000 0.891 203 L HN -0.180 8.050 8.230 -0.000 0.000 0.431 204 K N -1.503 118.897 120.400 -0.000 0.000 2.032 204 K HA -0.378 3.942 4.320 -0.000 0.000 0.209 204 K C 2.359 178.959 176.600 -0.000 0.000 1.048 204 K CA 3.679 59.966 56.287 -0.000 0.000 0.927 204 K CB -0.427 32.073 32.500 -0.000 0.000 0.712 204 K HN 0.077 8.327 8.250 -0.000 0.000 0.441 205 K N -0.602 119.798 120.400 -0.000 0.000 2.097 205 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 205 K C 2.639 179.239 176.600 -0.000 0.000 1.049 205 K CA 3.202 59.489 56.287 -0.000 0.000 0.933 205 K CB -0.067 32.433 32.500 -0.000 0.000 0.717 205 K HN -0.240 8.010 8.250 -0.000 0.000 0.442 206 L N -0.884 120.339 121.223 -0.000 0.000 2.056 206 L HA -0.347 3.993 4.340 -0.000 0.000 0.207 206 L C 1.979 178.849 176.870 -0.000 0.000 1.078 206 L CA 3.088 57.928 54.840 -0.000 0.000 0.749 206 L CB -0.327 41.732 42.059 -0.000 0.000 0.901 206 L HN -0.096 8.134 8.230 -0.000 0.000 0.433 207 L N -2.005 119.218 121.223 -0.000 0.000 2.046 207 L HA -0.500 3.840 4.340 -0.000 0.000 0.208 207 L C 2.206 179.076 176.870 -0.000 0.000 1.077 207 L CA 3.451 58.291 54.840 -0.000 0.000 0.747 207 L CB -0.601 41.458 42.059 -0.000 0.000 0.896 207 L HN -0.231 7.999 8.230 -0.000 0.000 0.432 208 E N -1.023 119.177 120.200 -0.000 0.000 2.110 208 E HA -0.492 3.858 4.350 -0.000 0.000 0.193 208 E C 2.001 178.601 176.600 -0.000 0.000 0.988 208 E CA 3.313 59.713 56.400 -0.000 0.000 0.804 208 E CB -0.079 29.621 29.700 -0.000 0.000 0.745 208 E HN -0.040 8.320 8.360 -0.000 0.000 0.458 209 E N 0.217 120.417 120.200 -0.000 0.000 2.077 209 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 209 E C 2.609 179.209 176.600 -0.000 0.000 0.989 209 E CA 2.376 58.776 56.400 -0.000 0.000 0.800 209 E CB -0.382 29.319 29.700 -0.000 0.000 0.746 209 E HN -0.441 7.919 8.360 -0.000 0.000 0.452 210 L N -2.376 118.847 121.223 -0.000 0.000 2.141 210 L HA -0.287 4.053 4.340 -0.000 0.000 0.209 210 L C 2.432 179.302 176.870 -0.000 0.000 1.094 210 L CA 1.965 56.805 54.840 -0.000 0.000 0.763 210 L CB -0.198 41.861 42.059 -0.000 0.000 0.908 210 L HN -0.399 7.831 8.230 -0.000 0.000 0.437 211 K N -1.814 118.586 120.400 -0.000 0.000 2.097 211 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 211 K C 0.792 177.392 176.600 -0.000 0.000 1.050 211 K CA 0.851 57.138 56.287 -0.000 0.000 0.938 211 K CB 0.936 33.436 32.500 -0.000 0.000 0.718 211 K HN -0.478 7.662 8.250 -0.000 0.109 0.442 212 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