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 2caz_1_F DATA FIRST_RESID 150 DATA SEQUENCE LKKKLEQNTK KLDEESSQLE TTTRSIDSAD DLDQFIKNYL DIRTQYHLRR DATA SEQUENCE EKLA 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 150 L HA 0.000 nan 4.340 nan 0.000 0.249 150 L C 0.000 176.862 176.870 -0.014 0.000 1.165 150 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 150 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 151 K N 1.107 121.498 120.400 -0.014 0.000 2.026 151 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 151 K C 1.777 178.366 176.600 -0.018 0.000 1.048 151 K CA 2.044 58.321 56.287 -0.017 0.000 0.929 151 K CB -0.014 32.476 32.500 -0.016 0.000 0.713 151 K HN 0.306 nan 8.250 nan 0.000 0.439 152 K N 0.346 120.738 120.400 -0.013 0.000 2.439 152 K HA -0.066 4.254 4.320 -0.001 0.000 0.197 152 K C 1.958 178.551 176.600 -0.012 0.000 1.041 152 K CA 0.497 56.777 56.287 -0.012 0.000 0.970 152 K CB 0.177 32.672 32.500 -0.008 0.000 0.773 152 K HN -0.085 nan 8.250 nan 0.000 0.479 153 K N 1.017 121.409 120.400 -0.012 0.000 2.062 153 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 153 K C 1.854 178.444 176.600 -0.017 0.000 1.051 153 K CA 1.062 57.342 56.287 -0.012 0.000 0.941 153 K CB -0.215 32.278 32.500 -0.011 0.000 0.719 153 K HN 0.181 nan 8.250 nan 0.000 0.440 154 L N 1.025 122.235 121.223 -0.023 0.000 2.131 154 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 154 L C 2.520 179.368 176.870 -0.037 0.000 1.092 154 L CA 1.015 55.835 54.840 -0.034 0.000 0.759 154 L CB -0.309 41.725 42.059 -0.041 0.000 0.903 154 L HN 0.197 nan 8.230 nan 0.000 0.435 155 E N 0.270 120.454 120.200 -0.027 0.000 2.023 155 E HA -0.254 4.096 4.350 -0.001 0.000 0.196 155 E C 2.169 178.763 176.600 -0.010 0.000 1.003 155 E CA 1.576 57.964 56.400 -0.020 0.000 0.809 155 E CB -0.066 29.626 29.700 -0.013 0.000 0.755 155 E HN 0.570 nan 8.360 nan 0.000 0.449 156 Q N 0.118 119.914 119.800 -0.007 0.000 2.061 156 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 156 Q C 2.002 178.003 176.000 0.002 0.000 0.984 156 Q CA 1.412 57.214 55.803 -0.001 0.000 0.846 156 Q CB -0.216 28.521 28.738 -0.002 0.000 0.902 156 Q HN 0.246 nan 8.270 nan 0.000 0.421 157 N N 0.193 118.891 118.700 -0.005 0.000 2.036 157 N HA -0.162 4.577 4.740 -0.001 0.000 0.195 157 N C 1.870 177.388 175.510 0.013 0.000 1.037 157 N CA 1.942 54.991 53.050 -0.002 0.000 0.855 157 N CB -1.036 37.442 38.487 -0.016 0.000 1.033 157 N HN 0.198 nan 8.380 nan 0.000 0.423 158 T N 2.109 116.663 114.554 -0.000 0.000 2.570 158 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 158 T C 1.870 176.637 174.700 0.112 0.000 1.071 158 T CA 1.352 63.473 62.100 0.035 0.000 1.172 158 T CB -0.208 68.627 68.868 -0.054 0.000 0.864 158 T HN 0.270 nan 8.240 nan 0.000 0.421 159 K N 0.835 121.271 120.400 0.061 0.000 2.015 159 K HA -0.243 4.077 4.320 -0.001 0.000 0.216 159 K C 2.439 179.061 176.600 0.037 0.000 1.052 159 K CA 1.855 58.172 56.287 0.049 0.000 0.937 159 K CB -0.354 32.162 32.500 0.026 0.000 0.719 159 K HN 0.345 nan 8.250 nan 0.000 0.446 160 K N 0.724 121.139 120.400 0.026 0.000 2.059 160 K HA -0.203 4.117 4.320 -0.001 0.000 0.212 160 K C 2.127 178.734 176.600 0.011 0.000 1.050 160 K CA 1.372 57.668 56.287 0.015 0.000 0.927 160 K CB -0.043 32.463 32.500 0.010 0.000 0.714 160 K HN 0.036 nan 8.250 nan 0.000 0.447 161 L N 1.582 122.825 121.223 0.033 0.000 2.007 161 L HA -0.169 4.171 4.340 -0.001 0.000 0.205 161 L C 2.494 179.331 176.870 -0.056 0.000 1.073 161 L CA 1.835 56.684 54.840 0.016 0.000 0.744 161 L CB -1.452 40.659 42.059 0.087 0.000 0.898 161 L HN 0.443 nan 8.230 nan 0.000 0.435 162 D N 0.150 120.509 120.400 -0.068 0.000 2.116 162 D HA -0.272 4.367 4.640 -0.001 0.000 0.193 162 D C 1.970 178.204 176.300 -0.110 0.000 0.998 162 D CA 1.579 55.448 54.000 -0.218 0.000 0.836 162 D CB 0.269 40.949 40.800 -0.200 0.000 0.951 162 D HN 0.242 nan 8.370 nan 0.000 0.449 163 E N 1.039 121.211 120.200 -0.046 0.000 2.086 163 E HA -0.240 4.110 4.350 -0.001 0.000 0.200 163 E C 1.962 178.552 176.600 -0.016 0.000 1.012 163 E CA 1.957 58.345 56.400 -0.021 0.000 0.812 163 E CB -0.360 29.337 29.700 -0.004 0.000 0.743 163 E HN 0.428 nan 8.360 nan 0.000 0.453 164 E N -0.407 119.779 120.200 -0.023 0.000 2.031 164 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 164 E C 2.018 178.620 176.600 0.002 0.000 0.994 164 E CA 1.954 58.347 56.400 -0.012 0.000 0.800 164 E CB -0.289 29.395 29.700 -0.027 0.000 0.752 164 E HN 0.389 nan 8.360 nan 0.000 0.447 165 S N -0.305 115.370 115.700 -0.042 0.000 2.400 165 S HA -0.155 4.315 4.470 -0.001 0.000 0.232 165 S C 2.181 176.866 174.600 0.142 0.000 1.025 165 S CA 1.404 59.613 58.200 0.016 0.000 0.993 165 S CB -0.290 62.793 63.200 -0.194 0.000 0.808 165 S HN 0.132 nan 8.310 nan 0.000 0.478 166 S N 2.038 117.772 115.700 0.057 0.000 2.355 166 S HA -0.097 4.372 4.470 -0.001 0.000 0.222 166 S C 2.182 176.824 174.600 0.070 0.000 1.031 166 S CA 1.342 59.579 58.200 0.061 0.000 0.993 166 S CB -0.412 62.800 63.200 0.021 0.000 0.859 166 S HN 0.674 nan 8.310 nan 0.000 0.453 167 Q N 0.377 120.211 119.800 0.057 0.000 2.050 167 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 167 Q C 2.236 178.288 176.000 0.087 0.000 0.980 167 Q CA 1.116 56.952 55.803 0.056 0.000 0.840 167 Q CB -0.368 28.395 28.738 0.041 0.000 0.898 167 Q HN 0.326 nan 8.270 nan 0.000 0.424 168 L N 1.375 122.670 121.223 0.120 0.000 2.127 168 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 168 L C 1.980 178.996 176.870 0.244 0.000 1.089 168 L CA 1.770 56.721 54.840 0.185 0.000 0.757 168 L CB -0.290 41.896 42.059 0.211 0.000 0.899 168 L HN 0.195 nan 8.230 nan 0.000 0.434 169 E N -1.188 119.137 120.200 0.208 0.000 2.077 169 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 169 E C 1.901 178.546 176.600 0.075 0.000 0.989 169 E CA 1.774 58.263 56.400 0.148 0.000 0.800 169 E CB -0.069 29.693 29.700 0.103 0.000 0.746 169 E HN 0.576 nan 8.360 nan 0.000 0.452 170 T N 0.579 115.171 114.554 0.063 0.000 2.833 170 T HA -0.086 4.264 4.350 -0.001 0.000 0.269 170 T C 1.078 175.792 174.700 0.023 0.000 1.054 170 T CA 1.054 63.172 62.100 0.031 0.000 1.135 170 T CB -0.232 68.653 68.868 0.028 0.000 0.869 170 T HN 0.070 nan 8.240 nan 0.000 0.466 171 T N 3.006 117.591 114.554 0.051 0.000 3.462 171 T HA 0.288 4.638 4.350 -0.001 0.000 0.257 171 T C 0.177 174.877 174.700 0.001 0.000 1.015 171 T CA 0.055 62.180 62.100 0.041 0.000 1.135 171 T CB -0.384 68.531 68.868 0.078 0.000 1.061 171 T HN 0.211 nan 8.240 nan 0.000 0.772 172 T N 3.799 118.318 114.554 -0.058 0.000 3.038 172 T HA 0.395 4.745 4.350 -0.001 0.000 0.344 172 T C 0.465 175.092 174.700 -0.121 0.000 1.054 172 T CA -0.857 61.152 62.100 -0.151 0.000 1.092 172 T CB 0.239 69.007 68.868 -0.167 0.000 1.031 172 T HN 0.261 nan 8.240 nan 0.000 0.482 173 R N 1.705 122.132 120.500 -0.122 0.000 1.792 173 R HA 0.374 4.713 4.340 -0.001 0.000 0.139 173 R C 1.029 177.269 176.300 -0.100 0.000 2.091 173 R CA -0.201 55.848 56.100 -0.086 0.000 1.697 173 R CB -1.207 29.061 30.300 -0.053 0.000 1.340 173 R HN 0.577 nan 8.270 nan 0.000 0.481 174 S N 2.380 118.026 115.700 -0.090 0.000 3.106 174 S HA -0.039 4.431 4.470 -0.001 0.000 0.363 174 S C 1.030 175.569 174.600 -0.101 0.000 1.191 174 S CA -0.124 58.029 58.200 -0.079 0.000 1.191 174 S CB -0.493 62.672 63.200 -0.058 0.000 0.884 174 S HN 0.276 nan 8.310 nan 0.000 0.526 175 I N 3.616 124.138 120.570 -0.079 0.000 3.855 175 I HA 0.199 4.368 4.170 -0.001 0.000 0.327 175 I C 0.671 176.756 176.117 -0.053 0.000 1.359 175 I CA -0.081 61.174 61.300 -0.075 0.000 1.142 175 I CB -0.262 37.700 38.000 -0.063 0.000 1.041 175 I HN 0.656 nan 8.210 nan 0.000 0.403 176 D N -0.721 119.652 120.400 -0.045 0.000 3.093 176 D HA -0.011 4.629 4.640 -0.001 0.000 0.206 176 D C 0.874 177.161 176.300 -0.021 0.000 1.512 176 D CA 0.085 54.067 54.000 -0.029 0.000 1.420 176 D CB -0.410 40.375 40.800 -0.025 0.000 1.166 176 D HN 0.062 nan 8.370 nan 0.000 0.285 177 S N 0.598 116.288 115.700 -0.018 0.000 2.858 177 S HA 0.338 4.808 4.470 -0.001 0.000 0.328 177 S C 1.350 175.949 174.600 -0.002 0.000 1.149 177 S CA -0.185 58.011 58.200 -0.007 0.000 1.421 177 S CB 0.241 63.439 63.200 -0.003 0.000 1.461 177 S HN 0.555 nan 8.310 nan 0.000 0.587 178 A N 2.377 125.198 122.820 0.001 0.000 2.125 178 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 178 A C 1.819 179.416 177.584 0.021 0.000 1.156 178 A CA 1.476 53.519 52.037 0.009 0.000 0.671 178 A CB -0.671 18.333 19.000 0.007 0.000 0.794 178 A HN 0.818 nan 8.150 nan 0.000 0.459 179 D N -0.223 120.188 120.400 0.019 0.000 2.117 179 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 179 D C 1.221 177.543 176.300 0.037 0.000 0.982 179 D CA 1.613 55.628 54.000 0.025 0.000 0.828 179 D CB -0.047 40.764 40.800 0.019 0.000 0.967 179 D HN 0.347 nan 8.370 nan 0.000 0.464 180 D N -0.520 119.901 120.400 0.035 0.000 2.213 180 D HA -0.061 4.579 4.640 -0.001 0.000 0.205 180 D C 2.041 178.394 176.300 0.088 0.000 0.961 180 D CA 0.132 54.164 54.000 0.053 0.000 0.853 180 D CB -0.243 40.577 40.800 0.033 0.000 0.967 180 D HN 0.216 nan 8.370 nan 0.000 0.496 181 L N 1.413 122.673 121.223 0.061 0.000 2.042 181 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 181 L C 1.243 178.225 176.870 0.188 0.000 1.076 181 L CA 1.838 56.733 54.840 0.093 0.000 0.749 181 L CB -0.384 41.691 42.059 0.026 0.000 0.893 181 L HN -0.177 nan 8.230 nan 0.000 0.432 182 D N -1.064 119.405 120.400 0.116 0.000 2.144 182 D HA -0.196 4.444 4.640 -0.001 0.000 0.199 182 D C 2.186 178.548 176.300 0.102 0.000 0.984 182 D CA 0.977 55.037 54.000 0.100 0.000 0.834 182 D CB -0.033 40.803 40.800 0.061 0.000 0.955 182 D HN 0.376 nan 8.370 nan 0.000 0.465 183 Q N -0.796 119.069 119.800 0.109 0.000 2.230 183 Q HA -0.006 4.333 4.340 -0.001 0.000 0.202 183 Q C 1.717 177.792 176.000 0.125 0.000 0.963 183 Q CA 0.479 56.338 55.803 0.094 0.000 0.866 183 Q CB -0.259 28.527 28.738 0.081 0.000 0.931 183 Q HN 0.364 nan 8.270 nan 0.000 0.452 184 F N -0.292 119.674 119.950 0.026 0.000 2.084 184 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 184 F C 1.633 177.470 175.800 0.062 0.000 1.111 184 F CA 1.173 59.194 58.000 0.034 0.000 1.224 184 F CB -0.311 38.693 39.000 0.005 0.000 0.991 184 F HN 0.036 nan 8.300 nan 0.000 0.471 185 I N 0.912 121.463 120.570 -0.031 0.000 2.053 185 I HA -0.435 3.735 4.170 -0.001 0.000 0.236 185 I C 2.607 178.674 176.117 -0.083 0.000 1.038 185 I CA 2.195 63.437 61.300 -0.097 0.000 1.304 185 I CB -0.594 37.456 38.000 0.083 0.000 1.023 185 I HN 0.193 nan 8.210 nan 0.000 0.395 186 K N 1.408 121.801 120.400 -0.012 0.000 2.090 186 K HA -0.304 4.015 4.320 -0.001 0.000 0.218 186 K C 1.701 178.282 176.600 -0.033 0.000 1.055 186 K CA 2.420 58.703 56.287 -0.007 0.000 0.941 186 K CB -0.610 31.897 32.500 0.012 0.000 0.722 186 K HN 0.331 nan 8.250 nan 0.000 0.458 187 N N -1.036 117.630 118.700 -0.056 0.000 2.171 187 N HA -0.143 4.597 4.740 -0.001 0.000 0.184 187 N C 1.782 177.237 175.510 -0.092 0.000 1.021 187 N CA 1.459 54.472 53.050 -0.062 0.000 0.854 187 N CB -0.397 38.066 38.487 -0.040 0.000 0.994 187 N HN 0.318 nan 8.380 nan 0.000 0.426 188 Y N 2.256 122.361 120.300 -0.326 0.000 2.097 188 Y HA -0.167 4.383 4.550 -0.000 0.000 0.282 188 Y C 2.503 178.301 175.900 -0.170 0.000 1.152 188 Y CA 1.342 59.250 58.100 -0.320 0.000 1.136 188 Y CB -0.653 37.474 38.460 -0.555 0.000 0.975 188 Y HN -0.005 nan 8.280 nan 0.000 0.498 189 L N -0.059 121.162 121.223 -0.003 0.000 1.951 189 L HA -0.343 3.997 4.340 -0.001 0.000 0.222 189 L C 2.382 179.222 176.870 -0.051 0.000 1.078 189 L CA 2.243 57.077 54.840 -0.009 0.000 0.778 189 L CB -0.829 41.240 42.059 0.017 0.000 0.893 189 L HN 0.319 nan 8.230 nan 0.000 0.436 190 D N -0.045 120.330 120.400 -0.042 0.000 2.268 190 D HA -0.303 4.337 4.640 -0.001 0.000 0.189 190 D C 2.050 178.315 176.300 -0.059 0.000 1.010 190 D CA 2.334 56.311 54.000 -0.038 0.000 0.862 190 D CB -0.304 40.477 40.800 -0.032 0.000 0.943 190 D HN 0.458 nan 8.370 nan 0.000 0.451 191 I N -0.237 120.267 120.570 -0.109 0.000 2.076 191 I HA -0.271 3.899 4.170 -0.001 0.000 0.237 191 I C 2.758 178.797 176.117 -0.130 0.000 1.059 191 I CA 1.073 62.293 61.300 -0.135 0.000 1.317 191 I CB -0.224 37.653 38.000 -0.206 0.000 1.037 191 I HN 0.058 nan 8.210 nan 0.000 0.398 192 R N 0.267 120.633 120.500 -0.223 0.000 2.119 192 R HA -0.182 4.158 4.340 -0.001 0.000 0.246 192 R C 2.191 178.529 176.300 0.064 0.000 1.146 192 R CA 2.068 58.083 56.100 -0.143 0.000 0.962 192 R CB -1.225 28.969 30.300 -0.177 0.000 0.863 192 R HN 0.445 nan 8.270 nan 0.000 0.442 193 T N 1.129 115.710 114.554 0.045 0.000 2.635 193 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 193 T C 1.850 176.591 174.700 0.069 0.000 1.040 193 T CA 1.788 63.934 62.100 0.076 0.000 1.156 193 T CB -0.233 68.653 68.868 0.030 0.000 0.863 193 T HN 0.212 nan 8.240 nan 0.000 0.430 194 Q N -0.450 119.366 119.800 0.027 0.000 2.170 194 Q HA -0.078 4.261 4.340 -0.001 0.000 0.203 194 Q C 1.839 177.846 176.000 0.011 0.000 0.976 194 Q CA 1.297 57.107 55.803 0.011 0.000 0.858 194 Q CB -0.436 28.299 28.738 -0.005 0.000 0.907 194 Q HN 0.755 nan 8.270 nan 0.000 0.433 195 Y N -0.261 119.974 120.300 -0.108 0.000 2.070 195 Y HA -0.307 4.243 4.550 -0.001 0.000 0.279 195 Y C 2.195 178.006 175.900 -0.148 0.000 1.134 195 Y CA 2.230 60.226 58.100 -0.173 0.000 1.113 195 Y CB -0.475 37.805 38.460 -0.299 0.000 0.981 195 Y HN 0.265 nan 8.280 nan 0.000 0.487 196 H N -0.251 118.816 119.070 -0.006 0.000 2.319 196 H HA -0.204 4.351 4.556 -0.001 0.000 0.297 196 H C 2.333 177.571 175.328 -0.150 0.000 1.097 196 H CA 1.877 57.862 56.048 -0.104 0.000 1.285 196 H CB -0.734 29.059 29.762 0.052 0.000 1.368 196 H HN 0.415 nan 8.280 nan 0.000 0.495 197 L N 1.224 122.467 121.223 0.034 0.000 2.021 197 L HA -0.248 4.092 4.340 -0.001 0.000 0.215 197 L C 2.553 179.380 176.870 -0.071 0.000 1.074 197 L CA 1.678 56.509 54.840 -0.015 0.000 0.760 197 L CB -0.264 41.791 42.059 -0.007 0.000 0.889 197 L HN 0.086 nan 8.230 nan 0.000 0.433 198 R N -0.668 119.756 120.500 -0.127 0.000 2.070 198 R HA -0.160 4.180 4.340 -0.001 0.000 0.227 198 R C 2.281 178.467 176.300 -0.190 0.000 1.147 198 R CA 1.696 57.706 56.100 -0.150 0.000 0.924 198 R CB -1.158 29.040 30.300 -0.171 0.000 0.827 198 R HN 0.396 nan 8.270 nan 0.000 0.431 199 R N 1.041 121.336 120.500 -0.343 0.000 2.159 199 R HA -0.228 4.111 4.340 -0.001 0.000 0.252 199 R C 1.985 178.195 176.300 -0.150 0.000 1.144 199 R CA 1.994 57.900 56.100 -0.323 0.000 0.961 199 R CB -0.125 29.856 30.300 -0.531 0.000 0.877 199 R HN 0.194 nan 8.270 nan 0.000 0.444 200 E N 0.704 120.842 120.200 -0.103 0.000 2.068 200 E HA -0.249 4.100 4.350 -0.001 0.000 0.207 200 E C 1.822 178.394 176.600 -0.047 0.000 1.032 200 E CA 1.305 57.676 56.400 -0.048 0.000 0.839 200 E CB -0.221 29.462 29.700 -0.028 0.000 0.758 200 E HN 0.285 nan 8.360 nan 0.000 0.457 201 K N -0.249 120.118 120.400 -0.054 0.000 2.005 201 K HA -0.195 4.124 4.320 -0.001 0.000 0.229 201 K C 1.925 178.503 176.600 -0.036 0.000 1.050 201 K CA 1.331 57.592 56.287 -0.043 0.000 0.994 201 K CB -0.446 32.026 32.500 -0.047 0.000 0.736 201 K HN 0.202 nan 8.250 nan 0.000 0.448 202 L N -2.373 118.826 121.223 -0.041 0.000 3.500 202 L HA 0.307 4.647 4.340 -0.001 0.000 0.320 202 L C -0.224 176.626 176.870 -0.034 0.000 1.205 202 L CA 0.462 55.283 54.840 -0.031 0.000 1.117 202 L CB 0.592 42.636 42.059 -0.025 0.000 1.542 202 L HN 0.270 nan 8.230 nan 0.000 0.622 203 A N 0.000 122.790 122.820 -0.049 0.000 2.254 203 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 203 A CA 0.000 nan 52.037 nan 0.000 0.836 203 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486