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 1g2c_1_I DATA FIRST_RESID 159 DATA SEQUENCE HLEGEVNKIK SALLSTNKAV VSLSNGVSVL TSKVLDLKNY IDKQLLPIVN 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 159 H HA 0.000 nan 4.556 nan 0.000 0.296 159 H C 0.000 175.328 175.328 -0.000 0.000 0.993 159 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 159 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 160 L N 2.639 123.953 121.223 0.152 0.000 2.270 160 L HA -0.160 4.177 4.340 -0.005 0.000 0.217 160 L C 2.104 179.004 176.870 0.050 0.000 1.107 160 L CA 2.356 57.239 54.840 0.073 0.000 0.772 160 L CB -0.276 41.809 42.059 0.044 0.000 0.902 160 L HN 0.400 nan 8.230 nan 0.000 0.439 161 E N -1.031 119.201 120.200 0.053 0.000 2.158 161 E HA -0.053 4.294 4.350 -0.005 0.000 0.191 161 E C 1.992 178.614 176.600 0.037 0.000 0.982 161 E CA 1.185 57.606 56.400 0.035 0.000 0.823 161 E CB -0.490 29.226 29.700 0.027 0.000 0.766 161 E HN 0.391 nan 8.360 nan 0.000 0.468 162 G N 0.177 109.008 108.800 0.053 0.000 2.939 162 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.210 162 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.210 162 G C 1.235 176.150 174.900 0.024 0.000 1.160 162 G CA 0.428 45.551 45.100 0.037 0.000 0.770 162 G HN 0.472 nan 8.290 nan 0.000 0.543 163 E N -0.154 120.062 120.200 0.026 0.000 2.307 163 E HA 0.042 4.389 4.350 -0.005 0.000 0.195 163 E C 1.699 178.307 176.600 0.013 0.000 0.975 163 E CA 0.192 56.601 56.400 0.015 0.000 0.878 163 E CB 0.007 29.717 29.700 0.017 0.000 0.845 163 E HN 0.114 nan 8.360 nan 0.000 0.488 164 V N 1.967 121.892 119.914 0.017 0.000 3.141 164 V HA -0.098 4.019 4.120 -0.005 0.000 0.265 164 V C 1.938 178.038 176.094 0.010 0.000 1.126 164 V CA 1.253 63.560 62.300 0.013 0.000 1.141 164 V CB -0.473 31.358 31.823 0.014 0.000 0.743 164 V HN 0.373 nan 8.190 nan 0.000 0.492 165 N N 0.163 118.870 118.700 0.012 0.000 2.368 165 N HA -0.012 4.725 4.740 -0.005 0.000 0.176 165 N C 1.792 177.306 175.510 0.007 0.000 1.021 165 N CA 0.749 53.805 53.050 0.009 0.000 0.888 165 N CB 0.247 38.741 38.487 0.011 0.000 0.995 165 N HN 0.470 nan 8.380 nan 0.000 0.437 166 K N 0.495 120.899 120.400 0.006 0.000 2.044 166 K HA 0.106 4.423 4.320 -0.005 0.000 0.204 166 K C 2.070 178.672 176.600 0.003 0.000 1.049 166 K CA 0.613 56.902 56.287 0.003 0.000 0.945 166 K CB 0.140 32.640 32.500 0.001 0.000 0.724 166 K HN 0.097 nan 8.250 nan 0.000 0.440 167 I N 1.734 122.307 120.570 0.004 0.000 2.163 167 I HA -0.327 3.840 4.170 -0.005 0.000 0.243 167 I C 2.614 178.733 176.117 0.003 0.000 1.085 167 I CA 1.337 62.639 61.300 0.004 0.000 1.347 167 I CB -0.286 37.717 38.000 0.005 0.000 1.044 167 I HN 0.204 nan 8.210 nan 0.000 0.408 168 K N 1.158 121.560 120.400 0.004 0.000 2.103 168 K HA -0.215 4.102 4.320 -0.005 0.000 0.207 168 K C 2.245 178.847 176.600 0.003 0.000 1.048 168 K CA 2.089 58.378 56.287 0.004 0.000 0.930 168 K CB -0.046 32.456 32.500 0.004 0.000 0.716 168 K HN 0.409 nan 8.250 nan 0.000 0.444 169 S N -0.132 115.570 115.700 0.003 0.000 2.428 169 S HA 0.003 4.470 4.470 -0.005 0.000 0.230 169 S C 2.122 176.723 174.600 0.001 0.000 1.014 169 S CA 0.615 58.816 58.200 0.002 0.000 0.957 169 S CB -0.037 63.164 63.200 0.002 0.000 0.784 169 S HN 0.397 nan 8.310 nan 0.000 0.499 170 A N 2.016 124.837 122.820 0.001 0.000 1.872 170 A HA 0.257 4.574 4.320 -0.005 0.000 0.214 170 A C 2.210 179.794 177.584 0.001 0.000 1.187 170 A CA 1.027 53.064 52.037 0.001 0.000 0.614 170 A CB -0.859 18.141 19.000 0.001 0.000 0.826 170 A HN 0.491 nan 8.150 nan 0.000 0.442 171 L N -0.371 120.853 121.223 0.001 0.000 2.083 171 L HA -0.158 4.179 4.340 -0.005 0.000 0.209 171 L C 2.452 179.323 176.870 0.001 0.000 1.083 171 L CA 1.130 55.971 54.840 0.001 0.000 0.752 171 L CB -0.273 41.787 42.059 0.002 0.000 0.899 171 L HN 0.428 nan 8.230 nan 0.000 0.433 172 L N -0.719 120.505 121.223 0.001 0.000 2.046 172 L HA -0.236 4.101 4.340 -0.005 0.000 0.208 172 L C 2.840 179.710 176.870 0.001 0.000 1.077 172 L CA 1.670 56.510 54.840 0.001 0.000 0.747 172 L CB -0.600 41.459 42.059 0.001 0.000 0.896 172 L HN 0.418 nan 8.230 nan 0.000 0.432 173 S N -1.815 113.885 115.700 0.000 0.000 2.383 173 S HA -0.171 4.296 4.470 -0.005 0.000 0.227 173 S C 1.934 176.534 174.600 0.000 0.000 1.026 173 S CA 1.525 59.725 58.200 0.000 0.000 0.981 173 S CB -0.748 62.452 63.200 -0.000 0.000 0.818 173 S HN 0.329 nan 8.310 nan 0.000 0.472 174 T N 3.147 117.701 114.554 0.000 0.000 2.652 174 T HA -0.082 4.265 4.350 -0.005 0.000 0.267 174 T C 1.764 176.464 174.700 0.000 0.000 1.039 174 T CA 1.706 63.806 62.100 0.000 0.000 1.153 174 T CB -0.716 68.152 68.868 0.000 0.000 0.863 174 T HN 0.435 nan 8.240 nan 0.000 0.428 175 N N 1.113 119.813 118.700 0.000 0.000 2.137 175 N HA -0.075 4.662 4.740 -0.005 0.000 0.190 175 N C 1.765 177.275 175.510 0.000 0.000 1.017 175 N CA 1.103 54.153 53.050 0.001 0.000 0.859 175 N CB -0.210 38.278 38.487 0.001 0.000 1.002 175 N HN 0.469 nan 8.380 nan 0.000 0.428 176 K N 0.302 120.703 120.400 0.000 0.000 2.148 176 K HA 0.078 4.395 4.320 -0.005 0.000 0.204 176 K C 1.995 178.595 176.600 -0.000 0.000 1.050 176 K CA 0.985 57.272 56.287 0.000 0.000 0.942 176 K CB -0.039 32.461 32.500 0.000 0.000 0.724 176 K HN 0.146 nan 8.250 nan 0.000 0.446 177 A N 1.019 123.839 122.820 -0.000 0.000 1.898 177 A HA -0.099 4.218 4.320 -0.005 0.000 0.216 177 A C 2.357 179.941 177.584 -0.000 0.000 1.181 177 A CA 1.210 53.247 52.037 -0.000 0.000 0.620 177 A CB -0.583 18.417 19.000 -0.000 0.000 0.819 177 A HN 0.049 nan 8.150 nan 0.000 0.442 178 V N -0.244 119.670 119.914 -0.000 0.000 2.343 178 V HA -0.230 3.887 4.120 -0.005 0.000 0.247 178 V C 2.581 178.675 176.094 0.000 0.000 1.051 178 V CA 1.958 64.258 62.300 0.000 0.000 1.036 178 V CB -0.816 31.007 31.823 0.000 0.000 0.654 178 V HN 0.365 nan 8.190 nan 0.000 0.451 179 V N 0.167 120.081 119.914 0.000 0.000 2.287 179 V HA -0.268 3.849 4.120 -0.005 0.000 0.248 179 V C 2.567 178.661 176.094 -0.000 0.000 1.053 179 V CA 2.447 64.748 62.300 0.000 0.000 1.027 179 V CB -0.819 31.004 31.823 0.000 0.000 0.646 179 V HN 0.588 nan 8.190 nan 0.000 0.447 180 S N 0.081 115.781 115.700 -0.000 0.000 2.359 180 S HA -0.202 4.265 4.470 -0.005 0.000 0.224 180 S C 1.892 176.492 174.600 -0.001 0.000 1.035 180 S CA 1.735 59.934 58.200 -0.001 0.000 1.018 180 S CB -0.494 62.705 63.200 -0.001 0.000 0.876 180 S HN 0.413 nan 8.310 nan 0.000 0.448 181 L N 1.955 123.177 121.223 -0.001 0.000 2.046 181 L HA -0.056 4.281 4.340 -0.005 0.000 0.208 181 L C 2.246 179.116 176.870 -0.000 0.000 1.077 181 L CA 1.643 56.483 54.840 -0.001 0.000 0.747 181 L CB -1.034 41.025 42.059 -0.001 0.000 0.896 181 L HN 0.162 nan 8.230 nan 0.000 0.432 182 S N -0.001 115.699 115.700 -0.000 0.000 2.356 182 S HA -0.160 4.307 4.470 -0.005 0.000 0.223 182 S C 1.744 176.344 174.600 0.000 0.000 1.032 182 S CA 1.372 59.572 58.200 0.000 0.000 1.005 182 S CB -0.544 62.657 63.200 0.000 0.000 0.867 182 S HN 0.546 nan 8.310 nan 0.000 0.449 183 N N 1.386 120.086 118.700 -0.000 0.000 2.166 183 N HA -0.069 4.668 4.740 -0.005 0.000 0.186 183 N C 1.921 177.430 175.510 -0.000 0.000 1.019 183 N CA 1.297 54.346 53.050 -0.000 0.000 0.856 183 N CB -0.817 37.670 38.487 -0.000 0.000 0.993 183 N HN 0.498 nan 8.380 nan 0.000 0.426 184 G N 0.914 109.714 108.800 -0.001 0.000 2.418 184 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.217 184 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.217 184 G C 1.756 176.655 174.900 -0.001 0.000 1.158 184 G CA 0.649 45.748 45.100 -0.001 0.000 0.771 184 G HN 0.183 nan 8.290 nan 0.000 0.545 185 V N 1.288 121.202 119.914 -0.001 0.000 2.343 185 V HA -0.193 3.924 4.120 -0.005 0.000 0.247 185 V C 3.132 179.227 176.094 0.000 0.000 1.051 185 V CA 2.213 64.513 62.300 -0.000 0.000 1.036 185 V CB -0.547 31.276 31.823 0.000 0.000 0.654 185 V HN 0.370 nan 8.190 nan 0.000 0.451 186 S N -0.045 115.656 115.700 0.000 0.000 2.370 186 S HA -0.177 4.290 4.470 -0.005 0.000 0.226 186 S C 2.003 176.603 174.600 0.001 0.000 1.033 186 S CA 1.575 59.775 58.200 0.001 0.000 1.011 186 S CB -0.291 62.909 63.200 0.001 0.000 0.852 186 S HN 0.408 nan 8.310 nan 0.000 0.457 187 V N 1.742 121.656 119.914 -0.000 0.000 2.358 187 V HA -0.109 4.008 4.120 -0.005 0.000 0.246 187 V C 2.241 178.334 176.094 -0.001 0.000 1.047 187 V CA 1.384 63.684 62.300 -0.001 0.000 1.035 187 V CB -0.687 31.135 31.823 -0.002 0.000 0.658 187 V HN 0.341 nan 8.190 nan 0.000 0.452 188 L N 0.216 121.438 121.223 -0.002 0.000 2.012 188 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 188 L C 2.495 179.365 176.870 -0.000 0.000 1.073 188 L CA 2.548 57.387 54.840 -0.002 0.000 0.748 188 L CB -1.112 40.945 42.059 -0.002 0.000 0.891 188 L HN 0.353 nan 8.230 nan 0.000 0.431 189 T N -0.681 113.874 114.554 0.001 0.000 2.665 189 T HA -0.203 4.144 4.350 -0.005 0.000 0.268 189 T C 2.020 176.723 174.700 0.005 0.000 1.035 189 T CA 1.843 63.945 62.100 0.003 0.000 1.151 189 T CB -0.537 68.333 68.868 0.003 0.000 0.862 189 T HN 0.700 nan 8.240 nan 0.000 0.438 190 S N 1.381 117.084 115.700 0.004 0.000 2.402 190 S HA -0.054 4.413 4.470 -0.005 0.000 0.229 190 S C 1.944 176.548 174.600 0.007 0.000 1.021 190 S CA 0.582 58.786 58.200 0.006 0.000 0.974 190 S CB -0.217 62.987 63.200 0.005 0.000 0.800 190 S HN 0.261 nan 8.310 nan 0.000 0.484 191 K N 1.276 121.677 120.400 0.002 0.000 2.097 191 K HA 0.159 4.476 4.320 -0.005 0.000 0.205 191 K C 2.228 178.829 176.600 0.002 0.000 1.050 191 K CA 0.920 57.206 56.287 -0.001 0.000 0.938 191 K CB -1.089 31.406 32.500 -0.008 0.000 0.718 191 K HN 0.378 nan 8.250 nan 0.000 0.442 192 V N 1.778 121.694 119.914 0.004 0.000 2.343 192 V HA -0.217 3.900 4.120 -0.005 0.000 0.247 192 V C 2.365 178.468 176.094 0.016 0.000 1.051 192 V CA 1.247 63.551 62.300 0.007 0.000 1.036 192 V CB -0.450 31.376 31.823 0.006 0.000 0.654 192 V HN 0.136 nan 8.190 nan 0.000 0.451 193 L N 0.444 121.676 121.223 0.016 0.000 2.017 193 L HA -0.172 4.165 4.340 -0.005 0.000 0.208 193 L C 2.028 178.918 176.870 0.033 0.000 1.073 193 L CA 2.116 56.969 54.840 0.022 0.000 0.745 193 L CB -0.972 41.097 42.059 0.017 0.000 0.894 193 L HN 0.286 nan 8.230 nan 0.000 0.432 194 D N -0.460 119.959 120.400 0.032 0.000 2.116 194 D HA -0.235 4.402 4.640 -0.005 0.000 0.193 194 D C 2.343 178.688 176.300 0.075 0.000 0.998 194 D CA 1.679 55.708 54.000 0.048 0.000 0.836 194 D CB -0.284 40.531 40.800 0.026 0.000 0.951 194 D HN 0.354 nan 8.370 nan 0.000 0.449 195 L N 0.429 121.680 121.223 0.046 0.000 2.017 195 L HA -0.189 4.148 4.340 -0.005 0.000 0.208 195 L C 2.485 179.414 176.870 0.100 0.000 1.073 195 L CA 1.168 56.044 54.840 0.059 0.000 0.745 195 L CB -0.435 41.636 42.059 0.021 0.000 0.894 195 L HN 0.061 nan 8.230 nan 0.000 0.432 196 K N 0.481 120.921 120.400 0.066 0.000 2.026 196 K HA -0.196 4.121 4.320 -0.005 0.000 0.208 196 K C 1.690 178.329 176.600 0.065 0.000 1.048 196 K CA 1.658 57.979 56.287 0.057 0.000 0.929 196 K CB -0.293 32.227 32.500 0.035 0.000 0.713 196 K HN 0.343 nan 8.250 nan 0.000 0.439 197 N N 0.207 118.948 118.700 0.067 0.000 2.244 197 N HA -0.173 4.564 4.740 -0.005 0.000 0.183 197 N C 1.780 177.329 175.510 0.066 0.000 1.016 197 N CA 0.910 53.992 53.050 0.053 0.000 0.866 197 N CB -0.421 38.095 38.487 0.048 0.000 0.980 197 N HN 0.292 nan 8.380 nan 0.000 0.430 198 Y N 1.749 122.049 120.300 0.000 0.000 2.145 198 Y HA -0.052 4.495 4.550 -0.005 0.000 0.286 198 Y C 2.244 178.144 175.900 0.000 0.000 1.145 198 Y CA 1.289 59.389 58.100 0.000 0.000 1.148 198 Y CB -0.270 38.190 38.460 0.000 0.000 0.981 198 Y HN -0.061 nan 8.280 nan 0.000 0.507 199 I N -0.149 120.507 120.570 0.143 0.000 2.179 199 I HA -0.297 3.870 4.170 -0.005 0.000 0.242 199 I C 2.357 178.458 176.117 -0.026 0.000 1.088 199 I CA 1.760 63.097 61.300 0.062 0.000 1.357 199 I CB -0.494 37.555 38.000 0.083 0.000 1.051 199 I HN 0.308 nan 8.210 nan 0.000 0.409 200 D N 1.461 121.851 120.400 -0.015 0.000 2.077 200 D HA -0.178 4.459 4.640 -0.005 0.000 0.196 200 D C 2.005 178.269 176.300 -0.060 0.000 0.986 200 D CA 1.593 55.576 54.000 -0.029 0.000 0.829 200 D CB 0.127 40.921 40.800 -0.010 0.000 0.983 200 D HN 0.269 nan 8.370 nan 0.000 0.453 201 K N -0.566 119.786 120.400 -0.081 0.000 2.361 201 K HA 0.076 4.393 4.320 -0.005 0.000 0.196 201 K C 2.200 178.706 176.600 -0.156 0.000 1.039 201 K CA 0.366 56.596 56.287 -0.095 0.000 1.001 201 K CB 0.485 32.945 32.500 -0.067 0.000 0.795 201 K HN 0.224 nan 8.250 nan 0.000 0.495 202 Q N -0.353 119.280 119.800 -0.279 0.000 2.548 202 Q HA 0.090 4.427 4.340 -0.005 0.000 0.230 202 Q C 1.710 177.519 176.000 -0.319 0.000 0.899 202 Q CA 0.036 55.611 55.803 -0.380 0.000 0.936 202 Q CB 0.202 28.491 28.738 -0.748 0.000 1.114 202 Q HN 0.046 nan 8.270 nan 0.000 0.606 203 L N 1.071 122.102 121.223 -0.320 0.000 2.034 203 L HA -0.040 4.297 4.340 -0.005 0.000 0.203 203 L C 1.998 178.821 176.870 -0.079 0.000 1.074 203 L CA 1.522 56.273 54.840 -0.149 0.000 0.748 203 L CB -0.485 41.540 42.059 -0.056 0.000 0.905 203 L HN 0.173 nan 8.230 nan 0.000 0.439 204 L N -0.281 120.902 121.223 -0.066 0.000 2.043 204 L HA -0.196 4.141 4.340 -0.005 0.000 0.212 204 L C -0.197 176.649 176.870 -0.041 0.000 1.075 204 L CA 1.418 56.234 54.840 -0.040 0.000 0.752 204 L CB -1.992 40.048 42.059 -0.032 0.000 0.891 204 L HN 0.269 nan 8.230 nan 0.000 0.432 205 P HA -0.147 nan 4.420 nan 0.000 0.219 205 P C 1.645 178.922 177.300 -0.037 0.000 1.146 205 P CA 1.430 64.503 63.100 -0.045 0.000 0.808 205 P CB 0.102 31.768 31.700 -0.055 0.000 0.779 206 I N -2.181 118.364 120.570 -0.041 0.000 3.645 206 I HA -0.038 4.129 4.170 -0.005 0.000 0.300 206 I C 1.293 177.399 176.117 -0.019 0.000 1.260 206 I CA 0.423 61.705 61.300 -0.029 0.000 1.365 206 I CB 0.139 38.120 38.000 -0.032 0.000 1.077 206 I HN -0.244 nan 8.210 nan 0.000 0.439 207 V N 1.237 121.140 119.914 -0.018 0.000 3.573 207 V HA 0.050 4.167 4.120 -0.005 0.000 0.270 207 V C 0.596 176.685 176.094 -0.008 0.000 1.221 207 V CA 0.677 62.971 62.300 -0.010 0.000 1.163 207 V CB -1.326 30.493 31.823 -0.007 0.000 0.847 207 V HN 0.381 nan 8.190 nan 0.000 0.468 208 N N 0.000 118.693 118.700 -0.011 0.000 0.000 208 N HA 0.000 4.737 4.740 -0.005 0.000 0.000 208 N CA 0.000 53.044 53.050 -0.009 0.000 0.000 208 N CB 0.000 38.480 38.487 -0.011 0.000 0.000 208 N HN 0.000 nan 8.380 nan 0.000 0.000