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 1idz_1_A DATA FIRST_RESID 140 DATA SEQUENCE MEVKKTSWTE EEDRILYQAH KRLGNRWAEI AKLLPGRTDN AIKNHWNSTM DATA SEQUENCE RRKV 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 140 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 140 M C 0.000 176.296 176.300 -0.007 0.000 1.140 140 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 140 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 141 E N 4.919 125.115 120.200 -0.006 0.000 4.126 141 E HA 0.219 4.568 4.350 -0.003 0.000 0.198 141 E C -0.662 175.936 176.600 -0.004 0.000 1.093 141 E CA 0.039 56.437 56.400 -0.004 0.000 1.471 141 E CB 0.910 30.609 29.700 -0.002 0.000 1.190 141 E HN 0.240 8.595 8.360 -0.008 0.000 0.407 142 V N 1.753 121.663 119.914 -0.007 0.000 2.229 142 V HA -0.325 3.791 4.120 -0.007 0.000 0.243 142 V C 1.444 177.538 176.094 -0.001 0.000 1.042 142 V CA 1.717 64.013 62.300 -0.007 0.000 1.000 142 V CB 0.384 32.198 31.823 -0.015 0.000 0.637 142 V HN -0.080 8.105 8.190 -0.009 0.000 0.446 143 K N -2.555 117.845 120.400 0.002 0.000 10.392 143 K HA -0.490 3.836 4.320 0.010 0.000 0.519 143 K C 0.585 177.196 176.600 0.017 0.000 0.376 143 K CA 1.999 58.291 56.287 0.009 0.000 1.951 143 K CB -1.248 31.258 32.500 0.009 0.000 0.744 143 K HN 0.205 8.454 8.250 -0.002 0.000 1.160 144 K N 1.741 122.152 120.400 0.017 0.000 2.449 144 K HA -0.028 4.315 4.320 0.038 0.000 0.237 144 K C -0.154 176.462 176.600 0.027 0.000 1.265 144 K CA -0.213 56.091 56.287 0.028 0.000 1.193 144 K CB -0.770 31.745 32.500 0.026 0.000 1.515 144 K HN -0.108 8.105 8.250 0.012 0.044 0.259 145 T N 7.838 122.408 114.554 0.027 0.000 4.309 145 T HA 0.028 4.365 4.350 -0.021 0.000 0.242 145 T C -0.404 174.318 174.700 0.038 0.000 1.142 145 T CA -0.181 61.919 62.100 0.001 0.000 1.042 145 T CB -1.209 67.646 68.868 -0.022 0.000 1.366 145 T HN -0.001 8.205 8.240 0.034 0.054 0.942 146 S N 4.189 119.932 115.700 0.072 0.000 2.579 146 S HA -0.020 4.605 4.470 0.259 0.000 0.275 146 S C 0.492 175.185 174.600 0.154 0.000 1.345 146 S CA 1.329 59.627 58.200 0.164 0.000 1.031 146 S CB 0.903 64.180 63.200 0.129 0.000 0.892 146 S HN -0.424 7.848 8.310 0.049 0.067 0.529 147 W N 2.627 123.951 121.300 0.040 0.000 1.916 147 W HA 0.334 5.102 4.660 -0.030 -0.126 0.403 147 W C 0.428 176.963 176.519 0.026 0.000 1.711 147 W CA -0.090 57.260 57.345 0.007 0.000 1.879 147 W CB 1.251 30.704 29.460 -0.012 0.000 1.359 147 W HN 0.025 8.560 8.180 0.591 0.000 0.718 148 T N -0.793 113.927 114.554 0.276 0.000 2.843 148 T HA 0.139 4.587 4.350 0.164 0.000 0.302 148 T C 0.280 175.095 174.700 0.192 0.000 1.232 148 T CA -2.060 60.144 62.100 0.173 0.000 1.009 148 T CB 1.271 70.188 68.868 0.081 0.000 1.254 148 T HN 0.113 8.557 8.240 0.340 0.000 0.504 149 E N 3.178 123.462 120.200 0.139 0.000 2.048 149 E HA -0.410 4.025 4.350 0.142 0.000 0.202 149 E C 1.726 178.409 176.600 0.139 0.000 1.021 149 E CA 4.555 61.032 56.400 0.129 0.000 0.825 149 E CB -0.026 29.726 29.700 0.086 0.000 0.756 149 E HN 0.573 9.001 8.360 0.112 0.000 0.454 150 E N -1.489 118.776 120.200 0.109 0.000 2.033 150 E HA -0.428 3.979 4.350 0.095 0.000 0.199 150 E C 2.469 179.154 176.600 0.140 0.000 1.011 150 E CA 3.495 59.956 56.400 0.101 0.000 0.815 150 E CB -0.973 28.765 29.700 0.064 0.000 0.755 150 E HN 0.493 8.906 8.360 0.088 0.000 0.451 151 E N -1.622 118.671 120.200 0.154 0.000 2.038 151 E HA -0.374 4.069 4.350 0.155 0.000 0.195 151 E C 2.488 179.305 176.600 0.361 0.000 1.000 151 E CA 3.148 59.678 56.400 0.217 0.000 0.803 151 E CB -0.431 29.359 29.700 0.150 0.000 0.750 151 E HN 0.108 8.541 8.360 0.122 0.000 0.448 152 D N -0.142 120.484 120.400 0.377 0.000 2.106 152 D HA -0.260 4.611 4.640 0.385 0.000 0.191 152 D C 2.746 179.264 176.300 0.364 0.000 0.997 152 D CA 3.483 57.708 54.000 0.375 0.000 0.834 152 D CB -0.342 40.657 40.800 0.332 0.000 0.956 152 D HN -0.036 8.543 8.370 0.349 0.000 0.448 153 R N -0.876 119.783 120.500 0.266 0.000 2.080 153 R HA -0.401 4.078 4.340 0.232 0.000 0.236 153 R C 2.553 179.009 176.300 0.260 0.000 1.137 153 R CA 3.859 60.096 56.100 0.229 0.000 0.943 153 R CB -0.040 30.347 30.300 0.145 0.000 0.846 153 R HN -0.075 8.330 8.270 0.225 0.000 0.431 154 I N -0.055 120.647 120.570 0.220 0.000 2.208 154 I HA -0.483 3.784 4.170 0.162 0.000 0.245 154 I C 2.241 178.502 176.117 0.239 0.000 1.097 154 I CA 4.147 65.563 61.300 0.193 0.000 1.363 154 I CB -0.173 37.917 38.000 0.151 0.000 1.051 154 I HN 0.199 8.529 8.210 0.200 0.000 0.413 155 L N -0.498 120.912 121.223 0.312 0.000 2.012 155 L HA -0.437 4.064 4.340 0.268 0.000 0.210 155 L C 1.544 178.595 176.870 0.301 0.000 1.073 155 L CA 3.524 58.560 54.840 0.327 0.000 0.748 155 L CB -0.608 41.706 42.059 0.425 0.000 0.891 155 L HN 0.134 8.565 8.230 0.335 0.000 0.431 156 Y N -0.595 119.933 120.300 0.378 0.000 2.163 156 Y HA -0.487 4.449 4.550 0.644 0.000 0.288 156 Y C 2.084 178.136 175.900 0.254 0.000 1.136 156 Y CA 3.776 62.156 58.100 0.466 0.000 1.147 156 Y CB -0.019 38.714 38.460 0.454 0.000 0.987 156 Y HN -0.157 8.489 8.280 0.610 0.000 0.509 157 Q N -1.924 118.124 119.800 0.412 0.000 2.135 157 Q HA -0.464 4.039 4.340 0.271 0.000 0.204 157 Q C 2.694 178.779 176.000 0.142 0.000 0.981 157 Q CA 3.106 59.057 55.803 0.248 0.000 0.856 157 Q CB -0.096 28.746 28.738 0.173 0.000 0.902 157 Q HN 0.188 8.698 8.270 0.399 0.000 0.425 158 A N -0.885 122.002 122.820 0.113 0.000 1.855 158 A HA -0.227 4.099 4.320 0.009 0.000 0.213 158 A C 1.239 178.770 177.584 -0.089 0.000 1.195 158 A CA 2.885 54.934 52.037 0.021 0.000 0.610 158 A CB -1.082 17.945 19.000 0.044 0.000 0.837 158 A HN 0.264 8.498 8.150 0.164 0.015 0.444 159 H N 0.538 119.439 119.070 -0.281 0.000 2.289 159 H HA -0.414 3.692 4.556 -0.750 0.000 0.294 159 H C 2.443 177.538 175.328 -0.389 0.000 1.095 159 H CA 4.229 59.922 56.048 -0.592 0.000 1.256 159 H CB 0.426 29.555 29.762 -1.054 0.000 1.359 159 H HN 0.258 8.417 8.280 -0.016 0.111 0.487 160 K N -4.118 116.158 120.400 -0.207 0.000 2.148 160 K HA -0.225 3.938 4.320 -0.262 0.000 0.204 160 K C 2.481 178.986 176.600 -0.158 0.000 1.050 160 K CA 2.669 58.867 56.287 -0.149 0.000 0.942 160 K CB -0.513 32.041 32.500 0.090 0.000 0.724 160 K HN -0.367 7.879 8.250 -0.007 0.000 0.446 161 R N -0.142 120.284 120.500 -0.122 0.000 2.055 161 R HA -0.196 4.101 4.340 -0.072 0.000 0.226 161 R C 1.486 177.693 176.300 -0.156 0.000 1.135 161 R CA 2.318 58.358 56.100 -0.099 0.000 0.959 161 R CB 0.041 30.311 30.300 -0.051 0.000 0.854 161 R HN -0.662 7.431 8.270 -0.094 0.119 0.431 162 L N -4.553 116.541 121.223 -0.216 0.000 2.291 162 L HA -0.013 4.223 4.340 -0.173 0.000 0.214 162 L C 0.591 177.264 176.870 -0.329 0.000 1.120 162 L CA 0.986 55.681 54.840 -0.242 0.000 0.799 162 L CB 0.343 42.251 42.059 -0.252 0.000 0.925 162 L HN 0.220 8.315 8.230 -0.224 0.000 0.446 163 G N -2.140 106.381 108.800 -0.466 0.000 4.686 163 G HA2 -0.463 3.215 3.960 -0.471 0.000 0.235 163 G HA3 -0.463 3.277 3.960 -0.367 0.000 0.235 163 G C -1.049 173.322 174.900 -0.882 0.000 1.589 163 G CA 0.824 45.610 45.100 -0.524 0.000 1.172 163 G HN 0.424 8.293 8.290 -0.492 0.126 0.660 164 N N 1.111 119.379 118.700 -0.719 0.000 2.194 164 N HA 0.086 4.023 4.740 -1.339 0.000 0.233 164 N C -1.033 174.049 175.510 -0.712 0.000 1.392 164 N CA 0.086 52.619 53.050 -0.861 0.000 0.790 164 N CB 1.471 39.694 38.487 -0.441 0.000 1.291 164 N HN -0.203 7.873 8.380 -0.507 0.000 0.518 165 R N 2.004 122.205 120.500 -0.497 0.000 3.268 165 R HA 0.017 4.257 4.340 -0.167 0.000 0.217 165 R C 0.670 176.863 176.300 -0.179 0.000 1.568 165 R CA -0.297 55.651 56.100 -0.254 0.000 1.322 165 R CB -2.250 27.950 30.300 -0.166 0.000 1.280 165 R HN -0.267 7.708 8.270 -0.492 0.000 0.667 166 W N 3.401 124.680 121.300 -0.034 0.000 2.341 166 W HA -0.488 4.150 4.660 -0.038 0.000 0.283 166 W C 1.231 177.740 176.519 -0.017 0.000 1.215 166 W CA 3.403 60.731 57.345 -0.028 0.000 1.211 166 W CB -0.551 28.897 29.460 -0.020 0.000 1.131 166 W HN -0.016 8.033 8.180 -0.157 0.037 0.552 167 A N -1.897 121.032 122.820 0.183 0.000 1.902 167 A HA -0.272 4.118 4.320 0.117 0.000 0.217 167 A C 1.859 179.483 177.584 0.068 0.000 1.181 167 A CA 2.774 54.875 52.037 0.107 0.000 0.623 167 A CB -0.918 18.122 19.000 0.068 0.000 0.818 167 A HN 0.202 8.417 8.150 0.153 0.027 0.443 168 E N -2.670 117.549 120.200 0.031 0.000 2.299 168 E HA -0.139 4.218 4.350 0.012 0.000 0.193 168 E C 1.874 178.483 176.600 0.014 0.000 0.998 168 E CA 1.279 57.682 56.400 0.005 0.000 0.851 168 E CB -0.129 29.552 29.700 -0.031 0.000 0.795 168 E HN -0.459 7.816 8.360 0.013 0.092 0.492 169 I N -0.047 120.546 120.570 0.037 0.000 2.333 169 I HA -0.428 3.757 4.170 0.025 0.000 0.246 169 I C 1.877 178.065 176.117 0.119 0.000 1.106 169 I CA 3.370 64.713 61.300 0.070 0.000 1.411 169 I CB 0.102 38.163 38.000 0.101 0.000 1.082 169 I HN 0.041 8.146 8.210 0.049 0.134 0.420 170 A N -0.898 122.009 122.820 0.145 0.000 2.172 170 A HA -0.236 4.152 4.320 0.113 0.000 0.216 170 A C 0.811 178.431 177.584 0.059 0.000 1.154 170 A CA 2.087 54.189 52.037 0.108 0.000 0.701 170 A CB -0.747 18.316 19.000 0.105 0.000 0.789 170 A HN 0.256 8.401 8.150 0.173 0.109 0.465 171 K N -1.719 118.711 120.400 0.049 0.000 2.152 171 K HA -0.267 4.067 4.320 0.023 0.000 0.206 171 K C 1.315 177.929 176.600 0.024 0.000 1.048 171 K CA 2.442 58.746 56.287 0.028 0.000 0.933 171 K CB -0.329 32.183 32.500 0.020 0.000 0.721 171 K HN -0.421 7.694 8.250 0.056 0.169 0.447 172 L N -4.522 116.722 121.223 0.034 0.000 2.179 172 L HA -0.147 4.206 4.340 0.023 0.000 0.208 172 L C 0.431 177.317 176.870 0.027 0.000 1.096 172 L CA 1.451 56.311 54.840 0.032 0.000 0.779 172 L CB 0.847 42.933 42.059 0.045 0.000 0.922 172 L HN -0.697 7.438 8.230 0.045 0.121 0.443 173 L N -3.060 118.183 121.223 0.033 0.000 2.502 173 L HA 0.504 4.836 4.340 -0.014 0.000 0.247 173 L C -1.316 175.546 176.870 -0.013 0.000 1.180 173 L CA -2.688 52.154 54.840 0.003 0.000 0.956 173 L CB 0.619 42.687 42.059 0.015 0.000 1.282 173 L HN -0.961 7.186 8.230 0.051 0.114 0.470 174 P HA -0.022 4.464 4.420 -0.006 -0.070 0.218 174 P C 0.859 178.132 177.300 -0.046 0.000 1.149 174 P CA 1.400 64.488 63.100 -0.020 0.000 0.817 174 P CB 0.281 31.971 31.700 -0.017 0.000 0.785 175 G N -4.046 104.709 108.800 -0.075 0.000 2.776 175 G HA2 -0.105 3.801 3.960 -0.090 0.000 0.209 175 G HA3 -0.105 3.778 3.960 -0.127 0.000 0.209 175 G C -0.372 174.428 174.900 -0.166 0.000 1.145 175 G CA -0.392 44.640 45.100 -0.113 0.000 0.791 175 G HN 0.237 8.463 8.290 -0.071 0.022 0.530 176 R N -0.102 120.310 120.500 -0.146 0.000 2.337 176 R HA 0.267 4.462 4.340 -0.242 0.000 0.319 176 R C -1.043 175.230 176.300 -0.046 0.000 0.954 176 R CA -1.708 54.293 56.100 -0.166 0.000 0.840 176 R CB 0.695 30.877 30.300 -0.197 0.000 1.164 176 R HN -0.535 7.471 8.270 -0.094 0.208 0.472 177 T N 3.692 118.226 114.554 -0.035 0.000 2.899 177 T HA 0.009 4.357 4.350 -0.003 0.000 0.295 177 T C 1.016 175.713 174.700 -0.005 0.000 1.033 177 T CA -1.018 61.077 62.100 -0.009 0.000 1.084 177 T CB 2.134 70.995 68.868 -0.013 0.000 0.979 177 T HN 0.161 8.367 8.240 -0.056 0.000 0.532 178 D N 5.963 126.353 120.400 -0.017 0.000 2.116 178 D HA -0.375 4.190 4.640 -0.124 0.000 0.193 178 D C 1.186 177.399 176.300 -0.146 0.000 0.998 178 D CA 4.268 58.216 54.000 -0.086 0.000 0.836 178 D CB -0.335 40.448 40.800 -0.028 0.000 0.951 178 D HN 0.450 8.821 8.370 0.002 0.000 0.449 179 N N 0.456 119.116 118.700 -0.068 0.000 2.036 179 N HA -0.398 4.296 4.740 -0.076 0.000 0.195 179 N C 1.289 176.781 175.510 -0.029 0.000 1.037 179 N CA 3.524 56.543 53.050 -0.053 0.000 0.855 179 N CB -0.393 38.085 38.487 -0.016 0.000 1.033 179 N HN -0.135 8.223 8.380 -0.036 0.000 0.423 180 A N 0.289 123.133 122.820 0.041 0.000 1.930 180 A HA -0.198 4.216 4.320 0.158 0.000 0.217 180 A C 2.511 180.242 177.584 0.244 0.000 1.175 180 A CA 2.462 54.602 52.037 0.173 0.000 0.627 180 A CB -0.530 18.600 19.000 0.216 0.000 0.815 180 A HN -0.056 8.112 8.150 0.030 0.000 0.443 181 I N -0.734 119.909 120.570 0.123 0.000 2.142 181 I HA -0.670 3.677 4.170 0.296 0.000 0.240 181 I C 2.106 178.011 176.117 -0.353 0.000 1.078 181 I CA 4.751 66.039 61.300 -0.019 0.000 1.343 181 I CB 0.026 37.904 38.000 -0.204 0.000 1.046 181 I HN 0.293 8.454 8.210 0.044 0.075 0.405 182 K N -1.314 118.773 120.400 -0.522 0.000 2.057 182 K HA -0.438 3.512 4.320 -0.616 0.000 0.206 182 K C 1.940 178.446 176.600 -0.157 0.000 1.050 182 K CA 4.160 60.163 56.287 -0.473 0.000 0.935 182 K CB -0.301 31.927 32.500 -0.455 0.000 0.715 182 K HN 0.344 8.313 8.250 -0.467 0.000 0.439 183 N N -0.065 118.576 118.700 -0.098 0.000 2.104 183 N HA -0.392 4.315 4.740 -0.055 0.000 0.190 183 N C 1.499 176.962 175.510 -0.079 0.000 1.024 183 N CA 3.575 56.595 53.050 -0.050 0.000 0.853 183 N CB 0.177 38.665 38.487 0.003 0.000 1.008 183 N HN 0.066 8.281 8.380 -0.098 0.106 0.424 184 H N 2.504 121.446 119.070 -0.213 0.000 2.326 184 H HA -0.192 4.124 4.556 -0.399 0.000 0.301 184 H C 2.222 177.364 175.328 -0.309 0.000 1.081 184 H CA 3.850 59.642 56.048 -0.427 0.000 1.334 184 H CB 0.238 29.401 29.762 -0.999 0.000 1.385 184 H HN 0.344 8.450 8.280 0.024 0.188 0.504 185 W N -1.299 119.801 121.300 -0.333 0.000 2.465 185 W HA -0.360 4.141 4.660 -0.266 0.000 0.268 185 W C 1.154 177.530 176.519 -0.237 0.000 1.242 185 W CA 3.031 60.206 57.345 -0.282 0.000 1.248 185 W CB 0.334 29.632 29.460 -0.269 0.000 1.118 185 W HN 0.623 8.631 8.180 0.033 0.192 0.587 186 N N -1.350 117.271 118.700 -0.132 0.000 2.387 186 N HA -0.111 4.538 4.740 -0.150 0.000 0.176 186 N C 1.345 176.733 175.510 -0.203 0.000 1.022 186 N CA 2.426 55.390 53.050 -0.144 0.000 0.883 186 N CB 0.552 39.002 38.487 -0.061 0.000 1.019 186 N HN -0.064 8.118 8.380 -0.089 0.144 0.435 187 S N -0.813 114.746 115.700 -0.235 0.000 2.398 187 S HA -0.021 4.347 4.470 -0.170 0.000 0.220 187 S C 0.867 175.285 174.600 -0.304 0.000 1.046 187 S CA 3.709 61.774 58.200 -0.225 0.000 0.953 187 S CB 0.905 63.997 63.200 -0.180 0.000 0.856 187 S HN -0.041 7.941 8.310 -0.243 0.183 0.506 188 T N 3.005 117.266 114.554 -0.488 0.000 2.735 188 T HA -0.105 4.032 4.350 -0.355 0.000 0.256 188 T C 1.188 175.622 174.700 -0.444 0.000 1.042 188 T CA 2.988 64.771 62.100 -0.527 0.000 1.147 188 T CB 0.330 68.624 68.868 -0.956 0.000 0.865 188 T HN -0.217 7.552 8.240 -0.610 0.105 0.421 189 M N -1.472 117.793 119.600 -0.557 0.000 2.213 189 M HA -0.263 4.012 4.480 -0.341 0.000 0.263 189 M C 1.137 177.202 176.300 -0.393 0.000 1.062 189 M CA 2.383 57.381 55.300 -0.503 0.000 1.105 189 M CB -0.228 31.814 32.600 -0.930 0.000 1.385 189 M HN -0.747 7.121 8.290 -0.704 0.000 0.417 190 R N -2.771 117.509 120.500 -0.368 0.000 4.779 190 R HA -0.017 4.182 4.340 -0.235 0.000 0.217 190 R C 0.084 176.277 176.300 -0.178 0.000 1.934 190 R CA -0.595 55.355 56.100 -0.250 0.000 1.623 190 R CB -2.435 27.734 30.300 -0.218 0.000 1.364 190 R HN -0.051 7.955 8.270 -0.405 0.021 0.799 191 R N 0.118 120.520 120.500 -0.163 0.000 2.356 191 R HA -0.003 4.269 4.340 -0.114 0.000 0.234 191 R C -0.152 176.095 176.300 -0.088 0.000 0.929 191 R CA -1.527 54.502 56.100 -0.119 0.000 1.084 191 R CB -0.120 30.111 30.300 -0.115 0.000 1.105 191 R HN -0.210 7.859 8.270 -0.182 0.091 0.515 192 K N 0.034 120.383 120.400 -0.086 0.000 6.281 192 K HA -0.131 4.153 4.320 -0.059 0.000 0.629 192 K C -0.643 175.926 176.600 -0.052 0.000 1.517 192 K CA 0.311 56.561 56.287 -0.062 0.000 1.607 192 K CB -1.278 31.192 32.500 -0.050 0.000 1.837 192 K HN 0.001 8.091 8.250 -0.106 0.096 0.354 193 V N 0.000 119.886 119.914 -0.047 0.000 2.409 193 V HA 0.000 4.095 4.120 -0.042 0.000 0.244 193 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 193 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 193 V HN 0.000 8.161 8.190 -0.049 0.000 0.556