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 1ij0_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ESLSKVYHLE NEVARLKKLV G 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 2.238 121.837 119.600 -0.002 0.000 2.117 2 M HA -0.065 4.430 4.480 0.025 0.000 0.262 2 M C 1.993 178.292 176.300 -0.002 0.000 1.065 2 M CA 1.961 57.260 55.300 -0.002 0.000 1.114 2 M CB -0.022 32.578 32.600 -0.001 0.000 1.361 2 M HN -0.055 nan 8.290 nan 0.000 0.408 3 K N -0.430 119.969 120.400 -0.002 0.000 2.148 3 K HA -0.110 4.225 4.320 0.025 0.000 0.204 3 K C 1.916 178.514 176.600 -0.004 0.000 1.050 3 K CA 1.409 57.694 56.287 -0.002 0.000 0.942 3 K CB -0.177 32.322 32.500 -0.002 0.000 0.724 3 K HN 0.397 nan 8.250 nan 0.000 0.446 4 Q N 0.254 120.051 119.800 -0.004 0.000 2.119 4 Q HA -0.062 4.293 4.340 0.025 0.000 0.201 4 Q C 2.150 178.146 176.000 -0.007 0.000 0.972 4 Q CA 1.176 56.976 55.803 -0.005 0.000 0.847 4 Q CB -0.177 28.558 28.738 -0.005 0.000 0.903 4 Q HN 0.371 nan 8.270 nan 0.000 0.433 5 L N 0.655 121.875 121.223 -0.006 0.000 2.131 5 L HA -0.184 4.171 4.340 0.025 0.000 0.210 5 L C 2.135 179.000 176.870 -0.008 0.000 1.092 5 L CA 1.109 55.945 54.840 -0.007 0.000 0.759 5 L CB -0.226 41.829 42.059 -0.006 0.000 0.903 5 L HN 0.281 nan 8.230 nan 0.000 0.435 6 E N -0.283 119.913 120.200 -0.006 0.000 2.107 6 E HA -0.191 4.173 4.350 0.025 0.000 0.191 6 E C 1.622 178.217 176.600 -0.008 0.000 0.982 6 E CA 0.962 57.358 56.400 -0.006 0.000 0.809 6 E CB 0.031 29.730 29.700 -0.002 0.000 0.756 6 E HN 0.452 nan 8.360 nan 0.000 0.459 7 D N 1.076 121.471 120.400 -0.008 0.000 2.097 7 D HA -0.125 4.530 4.640 0.025 0.000 0.195 7 D C 1.740 178.031 176.300 -0.016 0.000 0.989 7 D CA 1.094 55.087 54.000 -0.010 0.000 0.827 7 D CB -0.072 40.723 40.800 -0.009 0.000 0.966 7 D HN 0.071 nan 8.370 nan 0.000 0.456 8 K N 0.390 120.781 120.400 -0.016 0.000 2.032 8 K HA -0.087 4.247 4.320 0.025 0.000 0.209 8 K C 2.174 178.756 176.600 -0.029 0.000 1.048 8 K CA 0.523 56.797 56.287 -0.021 0.000 0.927 8 K CB -0.319 32.171 32.500 -0.017 0.000 0.712 8 K HN -0.042 nan 8.250 nan 0.000 0.441 9 V N 1.996 121.894 119.914 -0.026 0.000 2.343 9 V HA -0.258 3.877 4.120 0.025 0.000 0.247 9 V C 1.929 177.993 176.094 -0.050 0.000 1.051 9 V CA 1.805 64.084 62.300 -0.035 0.000 1.036 9 V CB -0.234 31.574 31.823 -0.025 0.000 0.654 9 V HN 0.339 nan 8.190 nan 0.000 0.451 10 E N -0.542 119.636 120.200 -0.036 0.000 2.077 10 E HA -0.298 4.067 4.350 0.025 0.000 0.193 10 E C 2.191 178.756 176.600 -0.058 0.000 0.989 10 E CA 1.516 57.892 56.400 -0.039 0.000 0.800 10 E CB -0.167 29.524 29.700 -0.014 0.000 0.746 10 E HN 0.725 nan 8.360 nan 0.000 0.452 11 E N 0.749 120.921 120.200 -0.047 0.000 2.110 11 E HA -0.187 4.178 4.350 0.025 0.000 0.193 11 E C 2.169 178.725 176.600 -0.073 0.000 0.988 11 E CA 1.097 57.467 56.400 -0.050 0.000 0.804 11 E CB -0.007 29.672 29.700 -0.035 0.000 0.745 11 E HN 0.019 nan 8.360 nan 0.000 0.458 12 S N 0.037 115.690 115.700 -0.077 0.000 2.370 12 S HA -0.120 4.365 4.470 0.025 0.000 0.226 12 S C 1.990 176.489 174.600 -0.168 0.000 1.033 12 S CA 1.033 59.177 58.200 -0.093 0.000 1.011 12 S CB -0.203 62.953 63.200 -0.074 0.000 0.852 12 S HN 0.320 nan 8.310 nan 0.000 0.457 13 L N 0.438 121.519 121.223 -0.237 0.000 2.093 13 L HA -0.031 4.324 4.340 0.025 0.000 0.208 13 L C 2.808 179.268 176.870 -0.683 0.000 1.085 13 L CA 1.166 55.696 54.840 -0.517 0.000 0.755 13 L CB -0.629 41.159 42.059 -0.453 0.000 0.904 13 L HN 0.309 nan 8.230 nan 0.000 0.435 14 S N -0.185 115.336 115.700 -0.298 0.000 2.359 14 S HA -0.202 4.283 4.470 0.025 0.000 0.224 14 S C 2.001 176.575 174.600 -0.045 0.000 1.035 14 S CA 1.470 59.607 58.200 -0.106 0.000 1.018 14 S CB 0.004 63.183 63.200 -0.034 0.000 0.876 14 S HN 0.328 nan 8.310 nan 0.000 0.448 15 K N 0.314 120.676 120.400 -0.065 0.000 2.025 15 K HA -0.031 4.303 4.320 0.025 0.000 0.207 15 K C 2.068 178.686 176.600 0.029 0.000 1.049 15 K CA 1.364 57.661 56.287 0.016 0.000 0.933 15 K CB -0.523 31.973 32.500 -0.007 0.000 0.714 15 K HN 0.217 nan 8.250 nan 0.000 0.438 16 V N 1.242 121.105 119.914 -0.085 0.000 2.252 16 V HA -0.310 3.825 4.120 0.025 0.000 0.249 16 V C 2.112 178.242 176.094 0.061 0.000 1.056 16 V CA 1.846 64.107 62.300 -0.065 0.000 1.022 16 V CB -0.748 30.973 31.823 -0.171 0.000 0.641 16 V HN 0.314 nan 8.190 nan 0.000 0.445 17 Y N -0.604 119.725 120.300 0.048 0.000 2.128 17 Y HA -0.351 4.198 4.550 -0.001 0.000 0.284 17 Y C 2.775 178.708 175.900 0.056 0.000 1.154 17 Y CA 1.786 59.913 58.100 0.044 0.000 1.149 17 Y CB -0.448 38.042 38.460 0.050 0.000 0.976 17 Y HN 0.372 nan 8.280 nan 0.000 0.505 18 H N 0.444 119.611 119.070 0.162 0.000 2.353 18 H HA -0.153 4.418 4.556 0.025 0.000 0.300 18 H C 1.958 177.322 175.328 0.060 0.000 1.090 18 H CA 1.770 57.871 56.048 0.089 0.000 1.327 18 H CB -0.401 29.394 29.762 0.054 0.000 1.383 18 H HN 0.221 nan 8.280 nan 0.000 0.508 19 L N -0.066 121.140 121.223 -0.029 0.000 2.093 19 L HA -0.108 4.246 4.340 0.025 0.000 0.208 19 L C 2.408 179.239 176.870 -0.066 0.000 1.085 19 L CA 1.383 56.172 54.840 -0.085 0.000 0.755 19 L CB -0.350 41.706 42.059 -0.005 0.000 0.904 19 L HN 0.409 nan 8.230 nan 0.000 0.435 20 E N 0.169 120.370 120.200 0.002 0.000 2.058 20 E HA -0.209 4.156 4.350 0.025 0.000 0.194 20 E C 1.903 178.486 176.600 -0.028 0.000 0.997 20 E CA 1.278 57.684 56.400 0.011 0.000 0.801 20 E CB -0.113 29.628 29.700 0.068 0.000 0.746 20 E HN 0.502 nan 8.360 nan 0.000 0.450 21 N N 0.904 119.574 118.700 -0.049 0.000 2.120 21 N HA -0.151 4.604 4.740 0.025 0.000 0.188 21 N C 1.644 177.089 175.510 -0.108 0.000 1.024 21 N CA 0.870 53.879 53.050 -0.068 0.000 0.852 21 N CB -0.181 38.274 38.487 -0.054 0.000 1.003 21 N HN 0.173 nan 8.380 nan 0.000 0.424 22 E N 0.777 120.862 120.200 -0.192 0.000 2.077 22 E HA -0.060 4.305 4.350 0.025 0.000 0.193 22 E C 2.170 178.721 176.600 -0.082 0.000 0.989 22 E CA 0.487 56.791 56.400 -0.160 0.000 0.800 22 E CB -0.284 29.287 29.700 -0.215 0.000 0.746 22 E HN 0.124 nan 8.360 nan 0.000 0.452 23 V N 1.533 121.407 119.914 -0.067 0.000 2.358 23 V HA -0.219 3.916 4.120 0.025 0.000 0.246 23 V C 2.445 178.522 176.094 -0.029 0.000 1.047 23 V CA 1.681 63.959 62.300 -0.037 0.000 1.035 23 V CB -0.807 31.000 31.823 -0.025 0.000 0.658 23 V HN 0.235 nan 8.190 nan 0.000 0.452 24 A N -0.223 122.579 122.820 -0.031 0.000 1.933 24 A HA -0.259 4.076 4.320 0.025 0.000 0.218 24 A C 2.421 179.992 177.584 -0.022 0.000 1.175 24 A CA 2.065 54.089 52.037 -0.022 0.000 0.628 24 A CB -0.547 18.440 19.000 -0.021 0.000 0.814 24 A HN 0.464 nan 8.150 nan 0.000 0.444 25 R N -0.551 119.932 120.500 -0.029 0.000 2.090 25 R HA 0.011 4.366 4.340 0.025 0.000 0.228 25 R C 2.005 178.295 176.300 -0.017 0.000 1.110 25 R CA 1.137 57.224 56.100 -0.022 0.000 0.973 25 R CB -0.348 29.938 30.300 -0.023 0.000 0.869 25 R HN 0.543 nan 8.270 nan 0.000 0.440 26 L N 0.761 121.972 121.223 -0.021 0.000 2.042 26 L HA -0.216 4.139 4.340 0.025 0.000 0.210 26 L C 2.376 179.239 176.870 -0.011 0.000 1.076 26 L CA 1.637 56.468 54.840 -0.015 0.000 0.749 26 L CB -0.327 41.722 42.059 -0.016 0.000 0.893 26 L HN 0.159 nan 8.230 nan 0.000 0.432 27 K N -0.276 120.117 120.400 -0.012 0.000 2.147 27 K HA -0.196 4.139 4.320 0.025 0.000 0.205 27 K C 2.183 178.778 176.600 -0.008 0.000 1.049 27 K CA 0.949 57.230 56.287 -0.009 0.000 0.936 27 K CB -0.088 32.407 32.500 -0.009 0.000 0.722 27 K HN 0.184 nan 8.250 nan 0.000 0.446 28 K N 1.454 121.849 120.400 -0.008 0.000 2.062 28 K HA -0.115 4.220 4.320 0.025 0.000 0.205 28 K C 2.159 178.756 176.600 -0.006 0.000 1.051 28 K CA 1.022 57.305 56.287 -0.007 0.000 0.941 28 K CB 0.025 32.520 32.500 -0.007 0.000 0.719 28 K HN 0.100 nan 8.250 nan 0.000 0.440 29 L N -0.976 120.244 121.223 -0.006 0.000 2.179 29 L HA 0.007 4.361 4.340 0.025 0.000 0.208 29 L C 1.996 178.863 176.870 -0.004 0.000 1.096 29 L CA 0.922 55.759 54.840 -0.004 0.000 0.779 29 L CB -0.951 41.106 42.059 -0.004 0.000 0.922 29 L HN -0.214 nan 8.230 nan 0.000 0.443 30 V N 0.675 120.586 119.914 -0.005 0.000 2.216 30 V HA 0.329 4.464 4.120 0.025 0.000 0.243 30 V C 1.453 177.546 176.094 -0.003 0.000 1.044 30 V CA 1.531 63.829 62.300 -0.004 0.000 0.995 30 V CB -1.345 30.476 31.823 -0.004 0.000 0.633 30 V HN 0.841 nan 8.190 nan 0.000 0.446 31 G N 0.000 108.798 108.800 -0.004 0.000 5.446 31 G HA2 0.000 3.975 3.960 0.025 0.000 0.244 31 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925