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 3kbl_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXEATVE DATA SEQUENCE YLADLVKEKK HLTLFPHMFS AVERLLDDEI GRVRVALFQT EFPRVEL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.621 174.600 0.035 0.000 1.055 -1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 -1 S CB 0.000 63.237 63.200 0.062 0.000 0.593 145 A N 2.686 125.601 122.820 0.160 0.000 2.476 145 A HA 0.476 4.797 4.320 0.001 0.000 0.275 145 A C 0.335 178.024 177.584 0.176 0.000 1.133 145 A CA 0.678 52.848 52.037 0.222 0.000 0.797 145 A CB -0.320 18.779 19.000 0.166 0.000 1.081 145 A HN 0.508 nan 8.150 nan 0.000 0.510 146 T N -1.191 113.499 114.554 0.226 0.000 2.841 146 T HA 0.443 4.794 4.350 0.001 0.000 0.296 146 T C 0.802 175.588 174.700 0.143 0.000 1.166 146 T CA -0.086 62.107 62.100 0.154 0.000 1.007 146 T CB 0.883 69.833 68.868 0.138 0.000 1.253 146 T HN 0.293 nan 8.240 nan 0.000 0.511 147 V N 0.980 120.949 119.914 0.093 0.000 2.295 147 V HA -0.103 4.017 4.120 0.001 0.000 0.246 147 V C 2.792 178.922 176.094 0.060 0.000 1.049 147 V CA 2.500 64.838 62.300 0.064 0.000 1.024 147 V CB -0.926 30.925 31.823 0.046 0.000 0.648 147 V HN 1.064 nan 8.190 nan 0.000 0.447 148 E N -0.419 119.829 120.200 0.079 0.000 2.038 148 E HA -0.314 4.037 4.350 0.001 0.000 0.195 148 E C 2.291 178.951 176.600 0.100 0.000 1.000 148 E CA 1.948 58.394 56.400 0.077 0.000 0.803 148 E CB -0.409 29.342 29.700 0.085 0.000 0.750 148 E HN 0.618 nan 8.360 nan 0.000 0.448 149 Y N 1.174 121.466 120.300 -0.015 0.000 2.114 149 Y HA -0.245 4.306 4.550 0.001 0.000 0.282 149 Y C 2.148 178.001 175.900 -0.078 0.000 1.165 149 Y CA 1.730 59.782 58.100 -0.080 0.000 1.148 149 Y CB -0.675 37.719 38.460 -0.111 0.000 0.972 149 Y HN 0.253 nan 8.280 nan 0.000 0.504 150 L N 0.706 121.864 121.223 -0.107 0.000 2.042 150 L HA -0.098 4.242 4.340 0.001 0.000 0.210 150 L C 2.369 179.139 176.870 -0.166 0.000 1.076 150 L CA 2.300 57.024 54.840 -0.193 0.000 0.749 150 L CB -1.385 40.638 42.059 -0.061 0.000 0.893 150 L HN 0.232 nan 8.230 nan 0.000 0.432 151 A N -1.110 121.658 122.820 -0.086 0.000 2.015 151 A HA -0.155 4.166 4.320 0.001 0.000 0.219 151 A C 1.890 179.418 177.584 -0.095 0.000 1.163 151 A CA 1.598 53.592 52.037 -0.071 0.000 0.646 151 A CB -0.646 18.337 19.000 -0.028 0.000 0.806 151 A HN 0.542 nan 8.150 nan 0.000 0.448 152 D N 0.188 120.524 120.400 -0.107 0.000 2.123 152 D HA -0.061 4.580 4.640 0.001 0.000 0.200 152 D C 1.982 178.181 176.300 -0.168 0.000 0.976 152 D CA 0.796 54.735 54.000 -0.102 0.000 0.831 152 D CB -0.379 40.398 40.800 -0.038 0.000 0.974 152 D HN 0.428 nan 8.370 nan 0.000 0.469 153 L N 0.518 121.571 121.223 -0.282 0.000 2.013 153 L HA -0.180 4.161 4.340 0.001 0.000 0.212 153 L C 2.536 179.297 176.870 -0.182 0.000 1.073 153 L CA 0.871 55.546 54.840 -0.275 0.000 0.753 153 L CB -0.541 41.284 42.059 -0.389 0.000 0.890 153 L HN -0.038 nan 8.230 nan 0.000 0.432 154 V N -0.077 119.737 119.914 -0.166 0.000 2.343 154 V HA -0.308 3.812 4.120 0.001 0.000 0.247 154 V C 2.571 178.573 176.094 -0.154 0.000 1.051 154 V CA 1.941 64.163 62.300 -0.130 0.000 1.036 154 V CB -0.584 31.177 31.823 -0.104 0.000 0.654 154 V HN 0.450 nan 8.190 nan 0.000 0.451 155 K N 0.232 120.523 120.400 -0.183 0.000 2.044 155 K HA -0.252 4.069 4.320 0.001 0.000 0.210 155 K C 2.104 178.438 176.600 -0.443 0.000 1.049 155 K CA 2.121 58.231 56.287 -0.295 0.000 0.927 155 K CB -0.173 32.191 32.500 -0.227 0.000 0.713 155 K HN 0.579 nan 8.250 nan 0.000 0.443 156 E N 0.224 120.276 120.200 -0.247 0.000 2.204 156 E HA -0.182 4.169 4.350 0.001 0.000 0.194 156 E C 2.007 178.569 176.600 -0.063 0.000 0.989 156 E CA 0.766 57.094 56.400 -0.120 0.000 0.824 156 E CB 0.043 29.725 29.700 -0.031 0.000 0.756 156 E HN 0.308 nan 8.360 nan 0.000 0.477 157 K N 1.762 122.110 120.400 -0.087 0.000 2.057 157 K HA -0.190 4.130 4.320 0.001 0.000 0.206 157 K C 2.157 178.742 176.600 -0.024 0.000 1.050 157 K CA 1.235 57.501 56.287 -0.036 0.000 0.935 157 K CB 0.066 32.536 32.500 -0.049 0.000 0.715 157 K HN -0.123 nan 8.250 nan 0.000 0.439 158 K N -0.081 120.264 120.400 -0.092 0.000 2.026 158 K HA -0.182 4.139 4.320 0.001 0.000 0.208 158 K C 1.827 178.438 176.600 0.018 0.000 1.048 158 K CA 1.878 58.125 56.287 -0.067 0.000 0.929 158 K CB -0.164 32.262 32.500 -0.124 0.000 0.713 158 K HN 0.374 nan 8.250 nan 0.000 0.439 159 H N 0.192 119.269 119.070 0.012 0.000 2.353 159 H HA -0.147 4.410 4.556 0.002 0.000 0.298 159 H C 2.089 177.457 175.328 0.067 0.000 1.103 159 H CA 1.354 57.417 56.048 0.026 0.000 1.293 159 H CB -0.017 29.779 29.762 0.056 0.000 1.372 159 H HN 0.144 nan 8.280 nan 0.000 0.501 160 L N 0.875 122.238 121.223 0.233 0.000 2.261 160 L HA -0.167 4.174 4.340 0.001 0.000 0.216 160 L C 2.544 179.553 176.870 0.231 0.000 1.114 160 L CA 1.554 56.567 54.840 0.288 0.000 0.777 160 L CB -0.489 41.695 42.059 0.209 0.000 0.910 160 L HN 0.540 nan 8.230 nan 0.000 0.440 161 T N -3.327 111.290 114.554 0.104 0.000 3.072 161 T HA -0.094 4.257 4.350 0.001 0.000 0.266 161 T C 1.666 176.336 174.700 -0.052 0.000 1.127 161 T CA 0.422 62.550 62.100 0.047 0.000 1.107 161 T CB -0.305 68.576 68.868 0.020 0.000 0.910 161 T HN 0.303 nan 8.240 nan 0.000 0.513 162 L N -0.725 120.376 121.223 -0.203 0.000 2.456 162 L HA 0.210 4.551 4.340 0.001 0.000 0.224 162 L C 0.189 176.684 176.870 -0.626 0.000 1.148 162 L CA 0.625 55.161 54.840 -0.508 0.000 0.825 162 L CB -0.339 41.223 42.059 -0.828 0.000 0.937 162 L HN 0.268 nan 8.230 nan 0.000 0.450 163 F N -0.292 119.734 119.950 0.127 0.000 2.523 163 F HA 0.370 4.899 4.527 0.004 0.000 0.322 163 F C -2.278 173.578 175.800 0.094 0.000 1.361 163 F CA -2.905 55.179 58.000 0.140 0.000 1.151 163 F CB -0.214 38.991 39.000 0.341 0.000 1.391 163 F HN -0.212 nan 8.300 nan 0.000 0.566 164 P HA 0.063 nan 4.420 nan 0.000 0.268 164 P C 0.226 177.632 177.300 0.178 0.000 1.204 164 P CA 0.655 63.828 63.100 0.121 0.000 0.768 164 P CB 0.195 31.877 31.700 -0.030 0.000 0.842 165 H N -0.262 118.812 119.070 0.008 0.000 3.237 165 H HA -0.174 4.383 4.556 0.001 0.000 0.231 165 H C 0.690 175.948 175.328 -0.116 0.000 1.148 165 H CA 0.781 56.808 56.048 -0.035 0.000 1.155 165 H CB -1.326 28.417 29.762 -0.032 0.000 1.210 165 H HN 0.431 nan 8.280 nan 0.000 0.317 166 M N -0.619 118.918 119.600 -0.104 0.000 2.615 166 M HA 0.128 4.609 4.480 0.001 0.000 0.262 166 M C -0.152 175.694 176.300 -0.756 0.000 1.198 166 M CA 1.012 55.988 55.300 -0.540 0.000 1.165 166 M CB 0.629 32.705 32.600 -0.874 0.000 1.310 166 M HN 0.043 nan 8.290 nan 0.000 0.494 167 F N 0.031 120.018 119.950 0.061 0.000 2.622 167 F HA 0.270 4.796 4.527 -0.001 0.000 0.338 167 F C 1.294 177.112 175.800 0.029 0.000 1.334 167 F CA -0.868 57.151 58.000 0.031 0.000 1.179 167 F CB -0.046 38.970 39.000 0.026 0.000 1.471 167 F HN -0.003 nan 8.300 nan 0.000 0.576 168 S N 0.343 116.109 115.700 0.111 0.000 2.383 168 S HA -0.155 4.316 4.470 0.001 0.000 0.227 168 S C 2.265 176.910 174.600 0.074 0.000 1.026 168 S CA 0.938 59.179 58.200 0.068 0.000 0.981 168 S CB -0.282 62.925 63.200 0.012 0.000 0.818 168 S HN 0.453 nan 8.310 nan 0.000 0.472 169 A N 1.762 124.631 122.820 0.083 0.000 1.877 169 A HA 0.051 4.372 4.320 0.001 0.000 0.216 169 A C 2.444 180.069 177.584 0.068 0.000 1.186 169 A CA 1.720 53.796 52.037 0.065 0.000 0.620 169 A CB -1.237 17.799 19.000 0.060 0.000 0.822 169 A HN 0.441 nan 8.150 nan 0.000 0.443 170 V N 0.135 120.106 119.914 0.095 0.000 2.343 170 V HA -0.295 3.826 4.120 0.001 0.000 0.247 170 V C 2.419 178.552 176.094 0.064 0.000 1.051 170 V CA 2.373 64.712 62.300 0.065 0.000 1.036 170 V CB -0.926 30.921 31.823 0.040 0.000 0.654 170 V HN 0.645 nan 8.190 nan 0.000 0.451 171 E N -0.167 120.090 120.200 0.095 0.000 2.058 171 E HA -0.281 4.070 4.350 0.001 0.000 0.194 171 E C 2.439 179.064 176.600 0.041 0.000 0.997 171 E CA 1.622 58.066 56.400 0.073 0.000 0.801 171 E CB -0.249 29.502 29.700 0.085 0.000 0.746 171 E HN 0.475 nan 8.360 nan 0.000 0.450 172 R N 0.934 121.457 120.500 0.038 0.000 2.070 172 R HA -0.149 4.191 4.340 0.001 0.000 0.233 172 R C 2.385 178.697 176.300 0.020 0.000 1.137 172 R CA 1.200 57.315 56.100 0.024 0.000 0.945 172 R CB -0.295 30.018 30.300 0.022 0.000 0.845 172 R HN 0.160 nan 8.270 nan 0.000 0.430 173 L N 0.712 121.949 121.223 0.024 0.000 2.079 173 L HA -0.209 4.132 4.340 0.001 0.000 0.210 173 L C 2.507 179.384 176.870 0.012 0.000 1.081 173 L CA 0.750 55.603 54.840 0.021 0.000 0.752 173 L CB -0.427 41.647 42.059 0.025 0.000 0.896 173 L HN 0.304 nan 8.230 nan 0.000 0.433 174 L N -0.368 120.859 121.223 0.006 0.000 2.109 174 L HA -0.146 4.195 4.340 0.001 0.000 0.207 174 L C 1.989 178.845 176.870 -0.024 0.000 1.086 174 L CA 1.742 56.573 54.840 -0.015 0.000 0.760 174 L CB -0.604 41.446 42.059 -0.014 0.000 0.910 174 L HN 0.145 nan 8.230 nan 0.000 0.437 175 D N -0.252 120.143 120.400 -0.009 0.000 2.117 175 D HA -0.162 4.479 4.640 0.001 0.000 0.198 175 D C 1.708 178.001 176.300 -0.011 0.000 0.982 175 D CA 1.290 55.282 54.000 -0.012 0.000 0.828 175 D CB -0.074 40.724 40.800 -0.003 0.000 0.967 175 D HN 0.365 nan 8.370 nan 0.000 0.464 176 D N 0.356 120.756 120.400 -0.001 0.000 2.117 176 D HA -0.152 4.489 4.640 0.001 0.000 0.197 176 D C 1.975 178.280 176.300 0.008 0.000 0.987 176 D CA 0.880 54.883 54.000 0.006 0.000 0.829 176 D CB -0.246 40.563 40.800 0.014 0.000 0.961 176 D HN 0.222 nan 8.370 nan 0.000 0.460 177 E N 0.610 120.812 120.200 0.005 0.000 2.077 177 E HA -0.109 4.241 4.350 0.001 0.000 0.193 177 E C 2.131 178.715 176.600 -0.027 0.000 0.989 177 E CA 0.713 57.118 56.400 0.009 0.000 0.800 177 E CB -0.318 29.386 29.700 0.007 0.000 0.746 177 E HN 0.265 nan 8.360 nan 0.000 0.452 178 I N 0.049 120.583 120.570 -0.060 0.000 2.226 178 I HA -0.199 3.972 4.170 0.001 0.000 0.245 178 I C 2.355 178.451 176.117 -0.036 0.000 1.100 178 I CA 1.252 62.505 61.300 -0.078 0.000 1.374 178 I CB -0.580 37.372 38.000 -0.080 0.000 1.057 178 I HN 0.303 nan 8.210 nan 0.000 0.413 179 G N 0.431 109.219 108.800 -0.020 0.000 2.418 179 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 179 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 179 G C 1.771 176.678 174.900 0.011 0.000 1.158 179 G CA 0.719 45.814 45.100 -0.009 0.000 0.771 179 G HN 0.283 nan 8.290 nan 0.000 0.545 180 R N -0.117 120.398 120.500 0.024 0.000 2.073 180 R HA -0.038 4.303 4.340 0.001 0.000 0.234 180 R C 2.610 178.952 176.300 0.070 0.000 1.134 180 R CA 1.598 57.728 56.100 0.050 0.000 0.952 180 R CB -0.430 29.907 30.300 0.061 0.000 0.850 180 R HN 0.245 nan 8.270 nan 0.000 0.433 181 V N 1.096 121.051 119.914 0.068 0.000 2.427 181 V HA -0.201 3.920 4.120 0.001 0.000 0.248 181 V C 2.467 178.610 176.094 0.081 0.000 1.051 181 V CA 1.843 64.198 62.300 0.092 0.000 1.048 181 V CB -0.547 31.315 31.823 0.065 0.000 0.666 181 V HN 0.377 nan 8.190 nan 0.000 0.456 182 R N -0.449 120.082 120.500 0.051 0.000 2.083 182 R HA -0.135 4.206 4.340 0.001 0.000 0.237 182 R C 2.271 178.638 176.300 0.112 0.000 1.137 182 R CA 1.556 57.694 56.100 0.063 0.000 0.951 182 R CB -0.560 29.752 30.300 0.020 0.000 0.851 182 R HN 0.392 nan 8.270 nan 0.000 0.434 183 V N 0.820 120.789 119.914 0.091 0.000 2.343 183 V HA -0.248 3.873 4.120 0.001 0.000 0.247 183 V C 2.401 178.610 176.094 0.191 0.000 1.051 183 V CA 1.986 64.364 62.300 0.129 0.000 1.036 183 V CB -0.662 31.207 31.823 0.077 0.000 0.654 183 V HN 0.435 nan 8.190 nan 0.000 0.451 184 A N -0.316 122.589 122.820 0.142 0.000 1.877 184 A HA -0.155 4.166 4.320 0.001 0.000 0.216 184 A C 2.220 179.885 177.584 0.135 0.000 1.186 184 A CA 1.753 53.868 52.037 0.130 0.000 0.620 184 A CB -0.563 18.502 19.000 0.108 0.000 0.822 184 A HN 0.484 nan 8.150 nan 0.000 0.443 185 L N -2.020 119.289 121.223 0.144 0.000 2.013 185 L HA -0.216 4.125 4.340 0.001 0.000 0.212 185 L C 2.515 179.486 176.870 0.168 0.000 1.073 185 L CA 1.992 56.912 54.840 0.132 0.000 0.753 185 L CB -0.577 41.560 42.059 0.131 0.000 0.890 185 L HN 0.542 nan 8.230 nan 0.000 0.432 186 F N 0.716 120.731 119.950 0.108 0.000 2.102 186 F HA -0.286 4.242 4.527 0.001 0.000 0.298 186 F C 2.711 178.642 175.800 0.219 0.000 1.105 186 F CA 1.899 60.014 58.000 0.193 0.000 1.239 186 F CB -0.186 38.905 39.000 0.151 0.000 0.991 186 F HN 0.017 nan 8.300 nan 0.000 0.474 187 Q N 0.330 120.267 119.800 0.228 0.000 2.096 187 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 187 Q C 2.340 178.335 176.000 -0.010 0.000 0.982 187 Q CA 2.971 58.843 55.803 0.115 0.000 0.850 187 Q CB -0.739 28.093 28.738 0.158 0.000 0.901 187 Q HN 0.563 nan 8.270 nan 0.000 0.422 188 T N -1.802 112.744 114.554 -0.014 0.000 2.788 188 T HA -0.126 4.225 4.350 0.001 0.000 0.268 188 T C 1.479 176.073 174.700 -0.178 0.000 1.044 188 T CA 1.264 63.325 62.100 -0.065 0.000 1.139 188 T CB -0.279 68.566 68.868 -0.038 0.000 0.867 188 T HN 0.218 nan 8.240 nan 0.000 0.454 189 E N 0.852 120.889 120.200 -0.272 0.000 2.150 189 E HA 0.075 4.426 4.350 0.001 0.000 0.193 189 E C -0.149 175.871 176.600 -0.967 0.000 0.985 189 E CA 0.730 56.766 56.400 -0.607 0.000 0.814 189 E CB -0.126 29.177 29.700 -0.662 0.000 0.752 189 E HN 0.699 nan 8.360 nan 0.000 0.466 190 F N -0.141 119.585 119.950 -0.373 0.000 2.660 190 F HA 0.278 4.806 4.527 0.001 0.000 0.352 190 F C -1.848 173.827 175.800 -0.209 0.000 1.257 190 F CA -2.074 55.716 58.000 -0.349 0.000 1.200 190 F CB 1.739 40.360 39.000 -0.632 0.000 1.473 190 F HN -0.133 nan 8.300 nan 0.000 0.561 191 P HA -0.058 nan 4.420 nan 0.000 0.223 191 P C 1.281 178.601 177.300 0.034 0.000 1.151 191 P CA 1.198 64.298 63.100 0.000 0.000 0.787 191 P CB 0.225 31.910 31.700 -0.025 0.000 0.788 192 R N -1.017 119.512 120.500 0.049 0.000 2.300 192 R HA 0.132 4.473 4.340 0.001 0.000 0.199 192 R C 0.026 176.365 176.300 0.066 0.000 0.920 192 R CA -0.002 56.128 56.100 0.050 0.000 1.046 192 R CB 0.047 30.373 30.300 0.045 0.000 0.984 192 R HN 0.059 nan 8.270 nan 0.000 0.493 193 V N 2.374 122.343 119.914 0.093 0.000 2.455 193 V HA 0.046 4.167 4.120 0.001 0.000 0.273 193 V C 0.197 176.360 176.094 0.115 0.000 1.045 193 V CA 0.027 62.397 62.300 0.117 0.000 0.976 193 V CB 1.094 33.034 31.823 0.194 0.000 0.993 193 V HN 0.159 nan 8.190 nan 0.000 0.475 194 E N 5.104 125.355 120.200 0.085 0.000 2.146 194 E HA 0.503 4.854 4.350 0.001 0.000 0.282 194 E C -0.657 175.984 176.600 0.067 0.000 0.989 194 E CA -0.314 56.128 56.400 0.069 0.000 0.799 194 E CB 1.330 31.058 29.700 0.047 0.000 1.088 194 E HN 0.534 nan 8.360 nan 0.000 0.397 195 L N 0.000 121.266 121.223 0.071 0.000 2.949 195 L HA 0.000 4.341 4.340 0.001 0.000 0.249 195 L CA 0.000 54.872 54.840 0.054 0.000 0.813 195 L CB 0.000 42.101 42.059 0.071 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502