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 1ixs_1_A DATA FIRST_RESID 142 DATA SEQUENCE ESEAAEEAVM ALAALGFKEA QARAVVLDLL AQNPKARAQD LIKEALKRLR 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 142 E HA 0.000 nan 4.350 nan 0.000 0.291 142 E C 0.000 176.598 176.600 -0.003 0.000 1.382 142 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 142 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 143 S N -0.274 115.424 115.700 -0.004 0.000 2.532 143 S HA 0.405 4.875 4.470 0.000 0.000 0.299 143 S C 0.284 174.881 174.600 -0.004 0.000 1.105 143 S CA 0.142 58.339 58.200 -0.004 0.000 1.018 143 S CB 1.378 64.574 63.200 -0.006 0.000 1.021 143 S HN 0.497 nan 8.310 nan 0.000 0.483 144 E N 3.645 123.843 120.200 -0.003 0.000 2.028 144 E HA -0.092 4.258 4.350 0.000 0.000 0.191 144 E C 2.086 178.683 176.600 -0.004 0.000 0.988 144 E CA 1.344 57.742 56.400 -0.003 0.000 0.799 144 E CB -0.307 29.392 29.700 -0.002 0.000 0.755 144 E HN 0.841 nan 8.360 nan 0.000 0.447 145 A N 1.198 124.015 122.820 -0.005 0.000 1.927 145 A HA -0.250 4.070 4.320 0.000 0.000 0.220 145 A C 2.327 179.906 177.584 -0.009 0.000 1.185 145 A CA 2.324 54.357 52.037 -0.007 0.000 0.639 145 A CB -0.810 18.185 19.000 -0.008 0.000 0.820 145 A HN 0.433 nan 8.150 nan 0.000 0.451 146 A N -0.989 121.826 122.820 -0.009 0.000 1.855 146 A HA -0.021 4.299 4.320 0.000 0.000 0.213 146 A C 1.937 179.515 177.584 -0.010 0.000 1.195 146 A CA 1.813 53.842 52.037 -0.012 0.000 0.610 146 A CB -0.515 18.478 19.000 -0.012 0.000 0.837 146 A HN 0.448 nan 8.150 nan 0.000 0.444 147 E N 0.103 120.300 120.200 -0.006 0.000 2.097 147 E HA -0.209 4.141 4.350 0.000 0.000 0.196 147 E C 1.917 178.517 176.600 -0.001 0.000 1.000 147 E CA 1.701 58.099 56.400 -0.003 0.000 0.804 147 E CB -0.195 29.505 29.700 -0.001 0.000 0.740 147 E HN 0.719 nan 8.360 nan 0.000 0.454 148 E N -0.803 119.396 120.200 -0.002 0.000 2.017 148 E HA -0.214 4.136 4.350 0.000 0.000 0.193 148 E C 1.995 178.594 176.600 -0.001 0.000 0.997 148 E CA 1.013 57.413 56.400 -0.000 0.000 0.804 148 E CB -0.211 29.488 29.700 -0.001 0.000 0.757 148 E HN 0.321 nan 8.360 nan 0.000 0.448 149 A N 0.485 123.300 122.820 -0.008 0.000 1.908 149 A HA -0.189 4.131 4.320 0.000 0.000 0.218 149 A C 2.416 179.990 177.584 -0.016 0.000 1.181 149 A CA 1.594 53.623 52.037 -0.015 0.000 0.627 149 A CB -0.740 18.245 19.000 -0.025 0.000 0.818 149 A HN 0.191 nan 8.150 nan 0.000 0.445 150 V N -0.233 119.673 119.914 -0.013 0.000 2.261 150 V HA -0.326 3.795 4.120 0.000 0.000 0.246 150 V C 2.641 178.742 176.094 0.011 0.000 1.047 150 V CA 2.258 64.553 62.300 -0.009 0.000 1.015 150 V CB -0.737 31.083 31.823 -0.006 0.000 0.642 150 V HN 0.577 nan 8.190 nan 0.000 0.446 151 M N -0.209 119.398 119.600 0.013 0.000 2.080 151 M HA -0.213 4.267 4.480 0.000 0.000 0.260 151 M C 2.395 178.714 176.300 0.033 0.000 1.068 151 M CA 2.252 57.565 55.300 0.022 0.000 1.109 151 M CB -0.615 31.995 32.600 0.016 0.000 1.342 151 M HN 0.436 nan 8.290 nan 0.000 0.405 152 A N 0.390 123.227 122.820 0.028 0.000 1.865 152 A HA -0.175 4.145 4.320 0.000 0.000 0.217 152 A C 1.976 179.604 177.584 0.073 0.000 1.191 152 A CA 1.421 53.482 52.037 0.040 0.000 0.623 152 A CB -0.837 18.179 19.000 0.027 0.000 0.826 152 A HN 0.351 nan 8.150 nan 0.000 0.444 153 L N -0.330 120.930 121.223 0.061 0.000 2.013 153 L HA -0.219 4.121 4.340 0.000 0.000 0.212 153 L C 3.010 180.025 176.870 0.242 0.000 1.073 153 L CA 2.055 56.966 54.840 0.119 0.000 0.753 153 L CB -1.469 40.566 42.059 -0.039 0.000 0.890 153 L HN 0.450 nan 8.230 nan 0.000 0.432 154 A N -0.876 122.027 122.820 0.138 0.000 1.883 154 A HA -0.191 4.129 4.320 0.000 0.000 0.217 154 A C 2.492 180.133 177.584 0.096 0.000 1.186 154 A CA 2.108 54.218 52.037 0.121 0.000 0.624 154 A CB -0.928 18.114 19.000 0.070 0.000 0.822 154 A HN 0.436 nan 8.150 nan 0.000 0.444 155 A N -0.326 122.540 122.820 0.077 0.000 1.908 155 A HA -0.073 4.247 4.320 0.000 0.000 0.218 155 A C 2.022 179.638 177.584 0.053 0.000 1.181 155 A CA 1.515 53.583 52.037 0.051 0.000 0.627 155 A CB -0.655 18.370 19.000 0.043 0.000 0.818 155 A HN 0.489 nan 8.150 nan 0.000 0.445 156 L N -1.086 120.198 121.223 0.102 0.000 2.633 156 L HA 0.044 4.384 4.340 0.000 0.000 0.235 156 L C 1.536 178.376 176.870 -0.051 0.000 1.163 156 L CA 0.611 55.502 54.840 0.085 0.000 0.859 156 L CB -0.444 41.751 42.059 0.226 0.000 0.973 156 L HN 0.663 nan 8.230 nan 0.000 0.451 157 G N -0.839 107.941 108.800 -0.033 0.000 2.141 157 G HA2 -0.254 3.706 3.960 0.000 0.000 0.195 157 G HA3 -0.254 3.706 3.960 0.000 0.000 0.195 157 G C -0.118 174.630 174.900 -0.254 0.000 1.012 157 G CA -0.648 44.363 45.100 -0.149 0.000 0.696 157 G HN 0.142 nan 8.290 nan 0.000 0.508 158 F N 0.425 120.375 119.950 -0.000 0.000 2.425 158 F HA 0.591 5.118 4.527 -0.000 0.000 0.331 158 F C 1.014 176.814 175.800 -0.000 0.000 1.085 158 F CA -1.116 56.884 58.000 -0.000 0.000 1.028 158 F CB 1.072 40.072 39.000 -0.000 0.000 1.177 158 F HN -0.267 nan 8.300 nan 0.000 0.487 159 K N 2.879 123.394 120.400 0.192 0.000 2.402 159 K HA -0.080 4.240 4.320 0.000 0.000 0.279 159 K C 1.237 177.898 176.600 0.102 0.000 1.082 159 K CA 0.456 56.807 56.287 0.107 0.000 1.080 159 K CB 0.388 32.937 32.500 0.081 0.000 0.899 159 K HN 0.693 nan 8.250 nan 0.000 0.469 160 E N 3.345 123.590 120.200 0.075 0.000 2.082 160 E HA -0.306 4.044 4.350 0.000 0.000 0.215 160 E C 1.489 178.112 176.600 0.039 0.000 1.048 160 E CA 2.350 58.783 56.400 0.055 0.000 0.869 160 E CB 0.093 29.816 29.700 0.038 0.000 0.773 160 E HN 0.661 nan 8.360 nan 0.000 0.466 161 A N 0.893 123.732 122.820 0.032 0.000 1.892 161 A HA -0.274 4.047 4.320 0.000 0.000 0.218 161 A C 2.229 179.824 177.584 0.018 0.000 1.188 161 A CA 2.211 54.261 52.037 0.021 0.000 0.631 161 A CB -0.807 18.204 19.000 0.019 0.000 0.822 161 A HN 0.440 nan 8.150 nan 0.000 0.447 162 Q N -0.987 118.832 119.800 0.030 0.000 2.135 162 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 162 Q C 2.278 178.279 176.000 0.001 0.000 0.981 162 Q CA 1.491 57.309 55.803 0.026 0.000 0.856 162 Q CB -0.313 28.458 28.738 0.055 0.000 0.902 162 Q HN 0.689 nan 8.270 nan 0.000 0.425 163 A N 0.834 123.656 122.820 0.003 0.000 1.873 163 A HA -0.221 4.099 4.320 0.000 0.000 0.215 163 A C 1.975 179.532 177.584 -0.046 0.000 1.186 163 A CA 1.545 53.551 52.037 -0.051 0.000 0.616 163 A CB -0.575 18.408 19.000 -0.030 0.000 0.823 163 A HN 0.377 nan 8.150 nan 0.000 0.442 164 R N 0.059 120.547 120.500 -0.019 0.000 2.083 164 R HA -0.123 4.217 4.340 0.000 0.000 0.237 164 R C 2.183 178.471 176.300 -0.022 0.000 1.137 164 R CA 2.008 58.097 56.100 -0.018 0.000 0.951 164 R CB -0.643 29.653 30.300 -0.006 0.000 0.851 164 R HN 0.373 nan 8.270 nan 0.000 0.434 165 A N 0.155 122.964 122.820 -0.017 0.000 1.892 165 A HA -0.151 4.169 4.320 0.000 0.000 0.218 165 A C 2.350 179.918 177.584 -0.026 0.000 1.188 165 A CA 2.001 54.027 52.037 -0.017 0.000 0.631 165 A CB -0.767 18.226 19.000 -0.011 0.000 0.822 165 A HN 0.250 nan 8.150 nan 0.000 0.447 166 V N -0.625 119.266 119.914 -0.038 0.000 2.379 166 V HA -0.194 3.926 4.120 0.000 0.000 0.245 166 V C 2.574 178.638 176.094 -0.050 0.000 1.044 166 V CA 1.775 64.045 62.300 -0.049 0.000 1.036 166 V CB -0.711 31.067 31.823 -0.074 0.000 0.664 166 V HN 0.372 nan 8.190 nan 0.000 0.453 167 V N -0.122 119.759 119.914 -0.056 0.000 2.255 167 V HA -0.284 3.836 4.120 0.000 0.000 0.247 167 V C 2.369 178.443 176.094 -0.033 0.000 1.051 167 V CA 2.129 64.400 62.300 -0.049 0.000 1.018 167 V CB -0.574 31.220 31.823 -0.047 0.000 0.641 167 V HN 0.421 nan 8.190 nan 0.000 0.445 168 L N -0.157 121.050 121.223 -0.026 0.000 2.013 168 L HA -0.250 4.090 4.340 0.000 0.000 0.212 168 L C 2.485 179.344 176.870 -0.018 0.000 1.073 168 L CA 1.923 56.751 54.840 -0.019 0.000 0.753 168 L CB -0.841 41.209 42.059 -0.015 0.000 0.890 168 L HN 0.397 nan 8.230 nan 0.000 0.432 169 D N 0.029 120.417 120.400 -0.020 0.000 2.104 169 D HA -0.176 4.464 4.640 0.000 0.000 0.194 169 D C 2.362 178.651 176.300 -0.019 0.000 0.994 169 D CA 1.152 55.141 54.000 -0.017 0.000 0.830 169 D CB -0.281 40.508 40.800 -0.018 0.000 0.959 169 D HN 0.243 nan 8.370 nan 0.000 0.452 170 L N 0.247 121.456 121.223 -0.024 0.000 2.043 170 L HA -0.215 4.125 4.340 0.000 0.000 0.212 170 L C 2.437 179.295 176.870 -0.020 0.000 1.075 170 L CA 0.603 55.428 54.840 -0.025 0.000 0.752 170 L CB -0.355 41.684 42.059 -0.032 0.000 0.891 170 L HN 0.080 nan 8.230 nan 0.000 0.432 171 L N -0.148 121.064 121.223 -0.019 0.000 2.046 171 L HA -0.174 4.166 4.340 0.000 0.000 0.208 171 L C 2.615 179.477 176.870 -0.013 0.000 1.077 171 L CA 2.037 56.867 54.840 -0.015 0.000 0.747 171 L CB -0.819 41.231 42.059 -0.015 0.000 0.896 171 L HN 0.188 nan 8.230 nan 0.000 0.432 172 A N -1.487 121.326 122.820 -0.012 0.000 1.933 172 A HA -0.272 4.048 4.320 0.000 0.000 0.218 172 A C 2.272 179.851 177.584 -0.010 0.000 1.175 172 A CA 1.806 53.837 52.037 -0.010 0.000 0.628 172 A CB -0.553 18.441 19.000 -0.010 0.000 0.814 172 A HN 0.629 nan 8.150 nan 0.000 0.444 173 Q N -1.387 118.406 119.800 -0.011 0.000 2.079 173 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 173 Q C 0.052 176.047 176.000 -0.009 0.000 0.974 173 Q CA 1.302 57.099 55.803 -0.010 0.000 0.840 173 Q CB 0.073 28.804 28.738 -0.012 0.000 0.898 173 Q HN 0.647 nan 8.270 nan 0.000 0.430 174 N N -0.994 117.700 118.700 -0.010 0.000 2.685 174 N HA 0.173 4.913 4.740 0.000 0.000 0.252 174 N C -2.541 172.963 175.510 -0.009 0.000 1.261 174 N CA -1.461 51.584 53.050 -0.009 0.000 0.768 174 N CB 1.423 39.905 38.487 -0.009 0.000 1.304 174 N HN -0.228 nan 8.380 nan 0.000 0.536 175 P HA -0.129 nan 4.420 nan 0.000 0.218 175 P C 0.089 177.385 177.300 -0.007 0.000 1.146 175 P CA 1.335 64.431 63.100 -0.008 0.000 0.813 175 P CB 0.242 31.938 31.700 -0.006 0.000 0.778 176 K N -0.899 119.497 120.400 -0.007 0.000 2.504 176 K HA 0.295 4.615 4.320 0.000 0.000 0.199 176 K C 0.674 177.270 176.600 -0.007 0.000 1.028 176 K CA -0.398 55.886 56.287 -0.006 0.000 1.164 176 K CB 0.045 32.542 32.500 -0.005 0.000 0.877 176 K HN 0.091 nan 8.250 nan 0.000 0.508 177 A N 1.808 124.623 122.820 -0.008 0.000 2.425 177 A HA 0.158 4.478 4.320 0.000 0.000 0.242 177 A C 0.191 177.770 177.584 -0.009 0.000 1.077 177 A CA -0.241 51.790 52.037 -0.009 0.000 0.781 177 A CB 0.396 19.389 19.000 -0.012 0.000 1.020 177 A HN 0.170 nan 8.150 nan 0.000 0.494 178 R N 1.089 121.584 120.500 -0.009 0.000 2.500 178 R HA 0.428 4.768 4.340 0.000 0.000 0.277 178 R C 1.232 177.526 176.300 -0.009 0.000 1.026 178 R CA 0.181 56.277 56.100 -0.007 0.000 1.058 178 R CB 0.814 31.110 30.300 -0.006 0.000 1.078 178 R HN 0.806 nan 8.270 nan 0.000 0.509 179 A N 1.634 124.449 122.820 -0.008 0.000 1.978 179 A HA -0.248 4.072 4.320 0.000 0.000 0.220 179 A C 2.064 179.642 177.584 -0.010 0.000 1.170 179 A CA 1.682 53.714 52.037 -0.009 0.000 0.636 179 A CB -0.331 18.666 19.000 -0.006 0.000 0.810 179 A HN 0.817 nan 8.150 nan 0.000 0.448 180 Q N -0.762 119.034 119.800 -0.007 0.000 2.049 180 Q HA -0.181 4.159 4.340 0.000 0.000 0.198 180 Q C 1.236 177.230 176.000 -0.010 0.000 0.971 180 Q CA 1.547 57.346 55.803 -0.006 0.000 0.833 180 Q CB -0.077 28.659 28.738 -0.003 0.000 0.896 180 Q HN 0.576 nan 8.270 nan 0.000 0.434 181 D N 0.220 120.613 120.400 -0.011 0.000 2.178 181 D HA -0.125 4.515 4.640 0.000 0.000 0.202 181 D C 1.771 178.058 176.300 -0.020 0.000 0.974 181 D CA 0.466 54.458 54.000 -0.013 0.000 0.841 181 D CB -0.001 40.792 40.800 -0.011 0.000 0.953 181 D HN 0.173 nan 8.370 nan 0.000 0.478 182 L N 0.751 121.961 121.223 -0.022 0.000 2.046 182 L HA -0.084 4.256 4.340 0.000 0.000 0.208 182 L C 2.194 179.039 176.870 -0.043 0.000 1.077 182 L CA 1.203 56.025 54.840 -0.030 0.000 0.747 182 L CB -0.536 41.507 42.059 -0.026 0.000 0.896 182 L HN 0.038 nan 8.230 nan 0.000 0.432 183 I N -0.852 119.695 120.570 -0.038 0.000 2.142 183 I HA -0.356 3.814 4.170 0.000 0.000 0.240 183 I C 2.358 178.441 176.117 -0.057 0.000 1.078 183 I CA 1.402 62.672 61.300 -0.050 0.000 1.343 183 I CB -0.295 37.689 38.000 -0.026 0.000 1.046 183 I HN 0.238 nan 8.210 nan 0.000 0.405 184 K N 0.203 120.583 120.400 -0.034 0.000 2.057 184 K HA -0.218 4.102 4.320 0.000 0.000 0.207 184 K C 2.042 178.619 176.600 -0.038 0.000 1.049 184 K CA 1.267 57.538 56.287 -0.027 0.000 0.931 184 K CB -0.170 32.322 32.500 -0.013 0.000 0.714 184 K HN 0.055 nan 8.250 nan 0.000 0.440 185 E N 0.739 120.916 120.200 -0.039 0.000 2.268 185 E HA -0.079 4.271 4.350 0.000 0.000 0.195 185 E C 1.529 178.093 176.600 -0.060 0.000 0.995 185 E CA 1.018 57.395 56.400 -0.040 0.000 0.836 185 E CB -0.002 29.678 29.700 -0.033 0.000 0.763 185 E HN 0.336 nan 8.360 nan 0.000 0.491 186 A N -0.533 122.234 122.820 -0.088 0.000 2.044 186 A HA 0.046 4.366 4.320 0.000 0.000 0.213 186 A C 1.823 179.290 177.584 -0.194 0.000 1.169 186 A CA 0.188 52.144 52.037 -0.136 0.000 0.724 186 A CB -0.218 18.686 19.000 -0.160 0.000 0.840 186 A HN 0.274 nan 8.150 nan 0.000 0.463 187 L N 0.422 121.549 121.223 -0.160 0.000 2.353 187 L HA -0.070 4.270 4.340 0.000 0.000 0.220 187 L C 1.898 178.731 176.870 -0.062 0.000 1.133 187 L CA 1.970 56.723 54.840 -0.145 0.000 0.798 187 L CB -0.279 41.754 42.059 -0.043 0.000 0.922 187 L HN 0.600 nan 8.230 nan 0.000 0.445 188 K N -2.301 118.068 120.400 -0.051 0.000 2.498 188 K HA 0.249 4.570 4.320 0.000 0.000 0.207 188 K C 1.129 177.716 176.600 -0.022 0.000 1.033 188 K CA -0.034 56.243 56.287 -0.017 0.000 1.138 188 K CB 0.325 32.820 32.500 -0.009 0.000 0.860 188 K HN 0.072 nan 8.250 nan 0.000 0.490 189 R N -0.076 120.395 120.500 -0.048 0.000 2.555 189 R HA 0.252 4.592 4.340 0.000 0.000 0.312 189 R C -0.759 175.518 176.300 -0.039 0.000 0.938 189 R CA -0.416 55.660 56.100 -0.039 0.000 1.112 189 R CB 0.652 30.921 30.300 -0.052 0.000 1.535 189 R HN 0.038 nan 8.270 nan 0.000 0.525 190 L N 2.605 123.789 121.223 -0.065 0.000 2.307 190 L HA 0.347 4.687 4.340 0.000 0.000 0.282 190 L C 0.670 177.638 176.870 0.163 0.000 1.051 190 L CA -0.420 54.405 54.840 -0.024 0.000 0.804 190 L CB 0.958 42.798 42.059 -0.364 0.000 1.197 190 L HN 0.076 nan 8.230 nan 0.000 0.431 191 R N 0.000 120.608 120.500 0.180 0.000 0.000 191 R HA 0.000 4.340 4.340 0.000 0.000 0.000 191 R CA 0.000 56.193 56.100 0.155 0.000 0.000 191 R CB 0.000 30.356 30.300 0.093 0.000 0.000 191 R HN 0.000 nan 8.270 nan 0.000 0.000