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 3h5g_1_A DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKXQALE KKLEALEHG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.667 176.600 0.112 0.000 1.382 1 E CA 0.000 56.453 56.400 0.088 0.000 0.976 1 E CB 0.000 29.762 29.700 0.104 0.000 0.812 2 W N 2.667 123.968 121.300 0.000 0.000 2.379 2 W HA -0.100 4.561 4.660 0.001 0.000 0.307 2 W C 1.297 177.816 176.519 0.000 0.000 1.200 2 W CA 2.133 59.478 57.345 0.000 0.000 1.297 2 W CB 0.227 29.687 29.460 0.000 0.000 1.140 2 W HN 0.048 nan 8.180 nan 0.000 0.507 3 E N 0.745 121.057 120.200 0.187 0.000 2.110 3 E HA -0.145 4.205 4.350 0.001 0.000 0.193 3 E C 2.378 178.962 176.600 -0.026 0.000 0.988 3 E CA 1.840 58.290 56.400 0.082 0.000 0.804 3 E CB -0.789 28.978 29.700 0.112 0.000 0.745 3 E HN 0.214 nan 8.360 nan 0.000 0.458 4 A N 0.963 123.770 122.820 -0.022 0.000 1.902 4 A HA -0.162 4.159 4.320 0.001 0.000 0.217 4 A C 2.214 179.736 177.584 -0.102 0.000 1.181 4 A CA 1.322 53.332 52.037 -0.045 0.000 0.623 4 A CB -0.766 18.221 19.000 -0.022 0.000 0.818 4 A HN 0.315 nan 8.150 nan 0.000 0.443 5 L N -0.358 120.761 121.223 -0.174 0.000 2.042 5 L HA -0.214 4.127 4.340 0.001 0.000 0.210 5 L C 2.400 179.106 176.870 -0.274 0.000 1.076 5 L CA 2.197 56.885 54.840 -0.253 0.000 0.749 5 L CB -0.379 41.444 42.059 -0.394 0.000 0.893 5 L HN 0.504 nan 8.230 nan 0.000 0.432 6 E N -0.412 119.595 120.200 -0.321 0.000 2.110 6 E HA -0.214 4.137 4.350 0.001 0.000 0.193 6 E C 2.043 178.571 176.600 -0.120 0.000 0.988 6 E CA 1.010 57.274 56.400 -0.227 0.000 0.804 6 E CB 0.029 29.628 29.700 -0.168 0.000 0.745 6 E HN 0.405 nan 8.360 nan 0.000 0.458 7 K N 1.062 121.407 120.400 -0.091 0.000 2.097 7 K HA -0.079 4.241 4.320 0.001 0.000 0.205 7 K C 1.917 178.483 176.600 -0.058 0.000 1.050 7 K CA 0.852 57.106 56.287 -0.055 0.000 0.938 7 K CB -0.150 32.328 32.500 -0.037 0.000 0.718 7 K HN 0.084 nan 8.250 nan 0.000 0.442 8 K N 0.646 121.001 120.400 -0.075 0.000 2.097 8 K HA -0.104 4.216 4.320 0.001 0.000 0.205 8 K C 2.107 178.666 176.600 -0.069 0.000 1.050 8 K CA 0.659 56.906 56.287 -0.067 0.000 0.938 8 K CB -0.205 32.250 32.500 -0.075 0.000 0.718 8 K HN -0.032 nan 8.250 nan 0.000 0.442 9 L N 1.231 122.400 121.223 -0.090 0.000 2.056 9 L HA -0.097 4.243 4.340 0.001 0.000 0.207 9 L C 2.221 179.058 176.870 -0.055 0.000 1.078 9 L CA 1.660 56.452 54.840 -0.080 0.000 0.749 9 L CB -0.736 41.260 42.059 -0.106 0.000 0.901 9 L HN 0.099 nan 8.230 nan 0.000 0.433 10 A N -0.455 122.334 122.820 -0.051 0.000 1.883 10 A HA -0.187 4.134 4.320 0.001 0.000 0.217 10 A C 2.468 180.036 177.584 -0.027 0.000 1.186 10 A CA 2.075 54.093 52.037 -0.033 0.000 0.624 10 A CB -1.219 17.764 19.000 -0.028 0.000 0.822 10 A HN 0.561 nan 8.150 nan 0.000 0.444 11 A N -0.501 122.301 122.820 -0.030 0.000 1.908 11 A HA -0.074 4.246 4.320 0.001 0.000 0.218 11 A C 2.202 179.772 177.584 -0.023 0.000 1.181 11 A CA 1.564 53.587 52.037 -0.024 0.000 0.627 11 A CB -0.606 18.378 19.000 -0.026 0.000 0.818 11 A HN 0.482 nan 8.150 nan 0.000 0.445 12 L N -0.863 120.343 121.223 -0.028 0.000 2.093 12 L HA -0.192 4.148 4.340 0.001 0.000 0.208 12 L C 2.612 179.470 176.870 -0.021 0.000 1.085 12 L CA 1.473 56.297 54.840 -0.025 0.000 0.755 12 L CB -0.446 41.594 42.059 -0.031 0.000 0.904 12 L HN 0.506 nan 8.230 nan 0.000 0.435 13 E N -0.669 119.518 120.200 -0.021 0.000 2.077 13 E HA -0.187 4.164 4.350 0.001 0.000 0.193 13 E C 2.300 178.893 176.600 -0.012 0.000 0.989 13 E CA 1.419 57.809 56.400 -0.016 0.000 0.800 13 E CB 0.011 29.701 29.700 -0.016 0.000 0.746 13 E HN 0.347 nan 8.360 nan 0.000 0.452 14 S N 0.749 116.442 115.700 -0.012 0.000 2.368 14 S HA -0.093 4.378 4.470 0.001 0.000 0.225 14 S C 0.962 175.557 174.600 -0.008 0.000 1.030 14 S CA 0.886 59.080 58.200 -0.009 0.000 0.999 14 S CB -0.037 63.157 63.200 -0.010 0.000 0.844 14 S HN 0.135 nan 8.310 nan 0.000 0.459 18 A N 1.274 124.093 122.820 -0.001 0.000 1.877 18 A HA -0.134 4.187 4.320 0.001 0.000 0.216 18 A C 1.811 179.396 177.584 0.002 0.000 1.186 18 A CA 1.637 53.674 52.037 -0.000 0.000 0.620 18 A CB -0.579 18.420 19.000 -0.002 0.000 0.822 18 A HN 0.395 nan 8.150 nan 0.000 0.443 19 L N -0.082 121.141 121.223 0.001 0.000 2.093 19 L HA -0.089 4.252 4.340 0.001 0.000 0.208 19 L C 2.251 179.124 176.870 0.006 0.000 1.085 19 L CA 2.529 57.371 54.840 0.003 0.000 0.755 19 L CB -0.583 41.476 42.059 0.000 0.000 0.904 19 L HN 0.606 nan 8.230 nan 0.000 0.435 20 E N -0.764 119.440 120.200 0.006 0.000 2.058 20 E HA -0.245 4.105 4.350 0.001 0.000 0.194 20 E C 1.914 178.523 176.600 0.015 0.000 0.997 20 E CA 1.255 57.661 56.400 0.010 0.000 0.801 20 E CB 0.099 29.804 29.700 0.008 0.000 0.746 20 E HN 0.295 nan 8.360 nan 0.000 0.450 21 K N 0.678 121.085 120.400 0.012 0.000 2.057 21 K HA -0.109 4.212 4.320 0.001 0.000 0.206 21 K C 2.089 178.701 176.600 0.019 0.000 1.050 21 K CA 1.143 57.439 56.287 0.014 0.000 0.935 21 K CB -0.205 32.299 32.500 0.006 0.000 0.715 21 K HN 0.114 nan 8.250 nan 0.000 0.439 22 K N 0.816 121.226 120.400 0.015 0.000 2.057 22 K HA -0.024 4.296 4.320 0.001 0.000 0.207 22 K C 2.257 178.872 176.600 0.025 0.000 1.049 22 K CA 0.876 57.173 56.287 0.017 0.000 0.931 22 K CB -0.155 32.351 32.500 0.011 0.000 0.714 22 K HN 0.005 nan 8.250 nan 0.000 0.440 23 L N 0.617 121.854 121.223 0.023 0.000 2.083 23 L HA -0.191 4.150 4.340 0.001 0.000 0.209 23 L C 2.457 179.354 176.870 0.046 0.000 1.083 23 L CA 1.043 55.897 54.840 0.024 0.000 0.752 23 L CB -0.237 41.831 42.059 0.015 0.000 0.899 23 L HN 0.192 nan 8.230 nan 0.000 0.433 24 E N 0.390 120.629 120.200 0.064 0.000 2.077 24 E HA -0.218 4.133 4.350 0.001 0.000 0.193 24 E C 2.132 178.848 176.600 0.193 0.000 0.989 24 E CA 1.500 57.977 56.400 0.128 0.000 0.800 24 E CB -0.077 29.677 29.700 0.089 0.000 0.746 24 E HN 0.391 nan 8.360 nan 0.000 0.452 25 A N 0.410 123.292 122.820 0.102 0.000 1.877 25 A HA -0.157 4.163 4.320 0.001 0.000 0.216 25 A C 2.313 179.958 177.584 0.101 0.000 1.186 25 A CA 1.520 53.613 52.037 0.093 0.000 0.620 25 A CB -0.827 18.199 19.000 0.044 0.000 0.822 25 A HN 0.342 nan 8.150 nan 0.000 0.443 26 L N -0.719 120.541 121.223 0.061 0.000 2.083 26 L HA -0.200 4.141 4.340 0.001 0.000 0.209 26 L C 2.642 179.518 176.870 0.010 0.000 1.083 26 L CA 1.667 56.526 54.840 0.031 0.000 0.752 26 L CB -0.500 41.568 42.059 0.014 0.000 0.899 26 L HN 0.643 nan 8.230 nan 0.000 0.433 27 E N 0.080 120.276 120.200 -0.006 0.000 2.171 27 E HA -0.264 4.087 4.350 0.001 0.000 0.197 27 E C 1.025 177.470 176.600 -0.259 0.000 0.997 27 E CA 1.524 57.840 56.400 -0.140 0.000 0.810 27 E CB 0.048 29.636 29.700 -0.187 0.000 0.738 27 E HN 0.623 nan 8.360 nan 0.000 0.467 28 H N -1.115 117.955 119.070 -0.001 0.000 2.505 28 H HA 0.388 4.944 4.556 -0.001 0.000 0.286 28 H C 0.229 175.557 175.328 -0.001 0.000 1.072 28 H CA 0.239 56.286 56.048 -0.001 0.000 1.141 28 H CB 1.209 30.970 29.762 -0.001 0.000 1.550 28 H HN 0.343 nan 8.280 nan 0.000 0.547 29 G N 0.000 108.837 108.800 0.062 0.000 0.000 29 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 29 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 29 G CA 0.000 45.122 45.100 0.037 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000