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_B 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 GRVRVALFQ 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 0.000 174.606 174.600 0.010 0.000 1.055 -1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 -1 S CB 0.000 63.238 63.200 0.063 0.000 0.593 145 A N 2.376 125.272 122.820 0.127 0.000 2.302 145 A HA 0.625 4.949 4.320 0.008 0.000 0.295 145 A C -0.154 177.501 177.584 0.117 0.000 1.235 145 A CA 0.524 52.663 52.037 0.170 0.000 0.876 145 A CB 0.256 19.321 19.000 0.110 0.000 1.133 145 A HN 0.502 nan 8.150 nan 0.000 0.533 146 T N -1.257 113.395 114.554 0.163 0.000 2.868 146 T HA 0.432 4.787 4.350 0.008 0.000 0.306 146 T C 0.673 175.422 174.700 0.081 0.000 1.224 146 T CA -0.118 62.037 62.100 0.091 0.000 1.012 146 T CB 0.861 69.791 68.868 0.103 0.000 1.221 146 T HN 0.464 nan 8.240 nan 0.000 0.499 147 V N 0.817 120.745 119.914 0.023 0.000 2.515 147 V HA -0.077 4.047 4.120 0.008 0.000 0.250 147 V C 2.530 178.637 176.094 0.022 0.000 1.058 147 V CA 1.830 64.133 62.300 0.006 0.000 1.064 147 V CB -1.218 30.596 31.823 -0.015 0.000 0.675 147 V HN 0.888 nan 8.190 nan 0.000 0.461 148 E N -0.270 119.959 120.200 0.048 0.000 2.051 148 E HA -0.210 4.145 4.350 0.008 0.000 0.192 148 E C 2.054 178.699 176.600 0.075 0.000 0.991 148 E CA 1.578 58.011 56.400 0.055 0.000 0.799 148 E CB -0.545 29.196 29.700 0.068 0.000 0.748 148 E HN 0.687 nan 8.360 nan 0.000 0.449 149 Y N 0.942 121.214 120.300 -0.047 0.000 2.128 149 Y HA -0.218 4.336 4.550 0.006 0.000 0.284 149 Y C 2.102 177.932 175.900 -0.116 0.000 1.154 149 Y CA 1.299 59.317 58.100 -0.137 0.000 1.149 149 Y CB -0.652 37.667 38.460 -0.235 0.000 0.976 149 Y HN 0.120 nan 8.280 nan 0.000 0.505 150 L N 0.663 121.799 121.223 -0.145 0.000 2.043 150 L HA -0.195 4.150 4.340 0.008 0.000 0.212 150 L C 2.421 179.182 176.870 -0.182 0.000 1.075 150 L CA 2.330 57.046 54.840 -0.205 0.000 0.752 150 L CB -1.338 40.678 42.059 -0.071 0.000 0.891 150 L HN 0.283 nan 8.230 nan 0.000 0.432 151 A N -0.902 121.854 122.820 -0.107 0.000 1.873 151 A HA -0.200 4.125 4.320 0.008 0.000 0.215 151 A C 1.968 179.483 177.584 -0.116 0.000 1.186 151 A CA 1.707 53.692 52.037 -0.088 0.000 0.616 151 A CB -0.856 18.118 19.000 -0.044 0.000 0.823 151 A HN 0.533 nan 8.150 nan 0.000 0.442 152 D N 0.374 120.706 120.400 -0.113 0.000 2.106 152 D HA -0.175 4.470 4.640 0.008 0.000 0.191 152 D C 1.939 178.127 176.300 -0.187 0.000 0.997 152 D CA 1.383 55.314 54.000 -0.116 0.000 0.834 152 D CB -0.559 40.203 40.800 -0.064 0.000 0.956 152 D HN 0.454 nan 8.370 nan 0.000 0.448 153 L N 0.346 121.386 121.223 -0.305 0.000 2.012 153 L HA -0.173 4.172 4.340 0.008 0.000 0.210 153 L C 2.631 179.372 176.870 -0.214 0.000 1.073 153 L CA 0.742 55.395 54.840 -0.311 0.000 0.748 153 L CB -0.488 41.298 42.059 -0.455 0.000 0.891 153 L HN -0.045 nan 8.230 nan 0.000 0.431 154 V N -0.212 119.587 119.914 -0.193 0.000 2.343 154 V HA -0.294 3.830 4.120 0.008 0.000 0.247 154 V C 2.596 178.577 176.094 -0.189 0.000 1.051 154 V CA 1.728 63.934 62.300 -0.157 0.000 1.036 154 V CB -0.500 31.250 31.823 -0.122 0.000 0.654 154 V HN 0.417 nan 8.190 nan 0.000 0.451 155 K N -0.056 120.216 120.400 -0.213 0.000 2.026 155 K HA -0.208 4.117 4.320 0.008 0.000 0.208 155 K C 2.149 178.455 176.600 -0.490 0.000 1.048 155 K CA 1.795 57.882 56.287 -0.333 0.000 0.929 155 K CB -0.107 32.247 32.500 -0.243 0.000 0.713 155 K HN 0.574 nan 8.250 nan 0.000 0.439 156 E N 0.402 120.439 120.200 -0.272 0.000 2.110 156 E HA -0.230 4.125 4.350 0.008 0.000 0.193 156 E C 1.975 178.485 176.600 -0.149 0.000 0.988 156 E CA 1.139 57.440 56.400 -0.165 0.000 0.804 156 E CB -0.014 29.636 29.700 -0.085 0.000 0.745 156 E HN 0.154 nan 8.360 nan 0.000 0.458 157 K N 1.966 122.273 120.400 -0.155 0.000 2.026 157 K HA -0.160 4.164 4.320 0.008 0.000 0.208 157 K C 1.930 178.458 176.600 -0.119 0.000 1.048 157 K CA 1.405 57.626 56.287 -0.111 0.000 0.929 157 K CB -0.030 32.409 32.500 -0.102 0.000 0.713 157 K HN -0.130 nan 8.250 nan 0.000 0.439 158 K N -0.221 120.069 120.400 -0.183 0.000 2.015 158 K HA -0.241 4.084 4.320 0.008 0.000 0.216 158 K C 2.175 178.707 176.600 -0.113 0.000 1.052 158 K CA 2.372 58.555 56.287 -0.173 0.000 0.937 158 K CB -0.457 31.892 32.500 -0.252 0.000 0.719 158 K HN 0.506 nan 8.250 nan 0.000 0.446 159 H N 0.215 119.226 119.070 -0.097 0.000 2.352 159 H HA -0.111 4.450 4.556 0.008 0.000 0.299 159 H C 2.208 177.428 175.328 -0.181 0.000 1.097 159 H CA 1.241 57.214 56.048 -0.125 0.000 1.311 159 H CB -0.034 29.689 29.762 -0.065 0.000 1.377 159 H HN 0.113 nan 8.280 nan 0.000 0.504 160 L N 0.543 121.784 121.223 0.030 0.000 2.201 160 L HA -0.133 4.212 4.340 0.008 0.000 0.212 160 L C 2.687 179.555 176.870 -0.004 0.000 1.105 160 L CA 1.395 56.284 54.840 0.081 0.000 0.775 160 L CB -0.592 41.520 42.059 0.088 0.000 0.913 160 L HN 0.497 nan 8.230 nan 0.000 0.440 161 T N -2.336 112.170 114.554 -0.080 0.000 2.977 161 T HA -0.128 4.227 4.350 0.008 0.000 0.271 161 T C 1.689 176.268 174.700 -0.201 0.000 1.105 161 T CA 0.699 62.729 62.100 -0.116 0.000 1.116 161 T CB -0.423 68.386 68.868 -0.098 0.000 0.878 161 T HN 0.294 nan 8.240 nan 0.000 0.509 162 L N -0.664 120.338 121.223 -0.369 0.000 2.456 162 L HA 0.191 4.536 4.340 0.008 0.000 0.224 162 L C 0.029 176.521 176.870 -0.631 0.000 1.148 162 L CA 0.530 55.036 54.840 -0.556 0.000 0.825 162 L CB -0.362 41.234 42.059 -0.772 0.000 0.937 162 L HN 0.272 nan 8.230 nan 0.000 0.450 163 F N -0.395 119.584 119.950 0.047 0.000 2.453 163 F HA 0.388 4.919 4.527 0.006 0.000 0.358 163 F C -2.258 173.526 175.800 -0.026 0.000 1.129 163 F CA -3.464 54.562 58.000 0.044 0.000 1.200 163 F CB -0.218 38.866 39.000 0.140 0.000 1.431 163 F HN -0.293 nan 8.300 nan 0.000 0.503 164 P HA -0.063 nan 4.420 nan 0.000 0.255 164 P C 0.033 177.226 177.300 -0.177 0.000 1.173 164 P CA 0.961 63.907 63.100 -0.256 0.000 0.780 164 P CB -0.166 31.475 31.700 -0.097 0.000 0.758 165 H N 0.320 119.441 119.070 0.084 0.000 2.899 165 H HA -0.202 4.359 4.556 0.008 0.000 0.282 165 H C 0.921 176.241 175.328 -0.014 0.000 1.198 165 H CA 1.071 57.145 56.048 0.045 0.000 1.140 165 H CB -2.090 27.686 29.762 0.023 0.000 1.317 165 H HN 0.447 nan 8.280 nan 0.000 0.375 166 M N -0.569 119.030 119.600 -0.001 0.000 2.435 166 M HA 0.151 4.636 4.480 0.008 0.000 0.265 166 M C 0.045 175.963 176.300 -0.637 0.000 1.104 166 M CA 1.508 56.624 55.300 -0.306 0.000 1.140 166 M CB 0.487 32.871 32.600 -0.360 0.000 1.372 166 M HN 0.109 nan 8.290 nan 0.000 0.456 167 F N -0.182 119.819 119.950 0.085 0.000 2.542 167 F HA 0.419 4.949 4.527 0.005 0.000 0.323 167 F C 1.181 177.024 175.800 0.071 0.000 1.411 167 F CA -0.537 57.504 58.000 0.068 0.000 1.124 167 F CB -0.078 38.966 39.000 0.073 0.000 1.331 167 F HN -0.100 nan 8.300 nan 0.000 0.560 168 S N 0.671 116.469 115.700 0.163 0.000 2.368 168 S HA -0.173 4.302 4.470 0.008 0.000 0.224 168 S C 2.388 177.063 174.600 0.126 0.000 1.029 168 S CA 1.490 59.779 58.200 0.148 0.000 0.988 168 S CB -0.064 63.204 63.200 0.113 0.000 0.838 168 S HN 0.599 nan 8.310 nan 0.000 0.462 169 A N 1.125 124.014 122.820 0.114 0.000 1.877 169 A HA -0.057 4.268 4.320 0.008 0.000 0.216 169 A C 2.320 179.964 177.584 0.100 0.000 1.186 169 A CA 1.555 53.648 52.037 0.093 0.000 0.620 169 A CB -1.053 17.996 19.000 0.081 0.000 0.822 169 A HN 0.327 nan 8.150 nan 0.000 0.443 170 V N 0.101 120.097 119.914 0.137 0.000 2.380 170 V HA -0.315 3.810 4.120 0.008 0.000 0.251 170 V C 2.448 178.593 176.094 0.085 0.000 1.063 170 V CA 2.471 64.839 62.300 0.112 0.000 1.055 170 V CB -0.809 31.097 31.823 0.137 0.000 0.657 170 V HN 0.654 nan 8.190 nan 0.000 0.455 171 E N -0.430 119.837 120.200 0.111 0.000 2.072 171 E HA -0.200 4.155 4.350 0.008 0.000 0.191 171 E C 2.477 179.109 176.600 0.053 0.000 0.985 171 E CA 1.117 57.564 56.400 0.078 0.000 0.801 171 E CB -0.110 29.650 29.700 0.099 0.000 0.750 171 E HN 0.576 nan 8.360 nan 0.000 0.452 172 R N 0.438 120.975 120.500 0.061 0.000 2.073 172 R HA -0.121 4.224 4.340 0.008 0.000 0.234 172 R C 2.515 178.836 176.300 0.035 0.000 1.134 172 R CA 1.087 57.214 56.100 0.045 0.000 0.952 172 R CB -0.489 29.839 30.300 0.047 0.000 0.850 172 R HN 0.153 nan 8.270 nan 0.000 0.433 173 L N 0.419 121.665 121.223 0.040 0.000 2.013 173 L HA -0.242 4.103 4.340 0.008 0.000 0.212 173 L C 2.419 179.300 176.870 0.019 0.000 1.073 173 L CA 0.967 55.828 54.840 0.034 0.000 0.753 173 L CB -0.551 41.532 42.059 0.040 0.000 0.890 173 L HN 0.175 nan 8.230 nan 0.000 0.432 174 L N -0.104 121.124 121.223 0.008 0.000 2.017 174 L HA -0.219 4.126 4.340 0.008 0.000 0.208 174 L C 2.181 179.033 176.870 -0.030 0.000 1.073 174 L CA 1.853 56.678 54.840 -0.024 0.000 0.745 174 L CB -0.867 41.171 42.059 -0.034 0.000 0.894 174 L HN 0.215 nan 8.230 nan 0.000 0.432 175 D N -0.409 119.984 120.400 -0.012 0.000 2.123 175 D HA -0.185 4.460 4.640 0.008 0.000 0.196 175 D C 1.786 178.083 176.300 -0.005 0.000 0.992 175 D CA 1.337 55.330 54.000 -0.011 0.000 0.833 175 D CB -0.119 40.684 40.800 0.003 0.000 0.954 175 D HN 0.341 nan 8.370 nan 0.000 0.455 176 D N 0.173 120.578 120.400 0.007 0.000 2.123 176 D HA -0.167 4.478 4.640 0.008 0.000 0.196 176 D C 1.990 178.300 176.300 0.016 0.000 0.992 176 D CA 1.045 55.054 54.000 0.016 0.000 0.833 176 D CB -0.166 40.649 40.800 0.024 0.000 0.954 176 D HN 0.263 nan 8.370 nan 0.000 0.455 177 E N 0.173 120.378 120.200 0.008 0.000 2.112 177 E HA -0.027 4.328 4.350 0.008 0.000 0.190 177 E C 2.096 178.683 176.600 -0.021 0.000 0.979 177 E CA 0.438 56.847 56.400 0.016 0.000 0.814 177 E CB -0.208 29.505 29.700 0.021 0.000 0.762 177 E HN 0.248 nan 8.360 nan 0.000 0.460 178 I N 0.333 120.868 120.570 -0.060 0.000 2.163 178 I HA -0.208 3.967 4.170 0.008 0.000 0.243 178 I C 2.396 178.503 176.117 -0.017 0.000 1.085 178 I CA 1.363 62.620 61.300 -0.072 0.000 1.347 178 I CB -0.673 37.280 38.000 -0.077 0.000 1.044 178 I HN 0.312 nan 8.210 nan 0.000 0.408 179 G N 0.505 109.304 108.800 -0.002 0.000 2.440 179 G HA2 -0.294 3.671 3.960 0.008 0.000 0.218 179 G HA3 -0.294 3.671 3.960 0.008 0.000 0.218 179 G C 1.782 176.703 174.900 0.037 0.000 1.154 179 G CA 0.800 45.909 45.100 0.016 0.000 0.767 179 G HN 0.298 nan 8.290 nan 0.000 0.552 180 R N -0.074 120.451 120.500 0.040 0.000 2.081 180 R HA -0.034 4.311 4.340 0.008 0.000 0.235 180 R C 2.572 178.919 176.300 0.078 0.000 1.131 180 R CA 1.576 57.711 56.100 0.059 0.000 0.960 180 R CB -0.375 29.964 30.300 0.065 0.000 0.856 180 R HN 0.264 nan 8.270 nan 0.000 0.436 181 V N 0.901 120.862 119.914 0.077 0.000 2.427 181 V HA -0.172 3.953 4.120 0.008 0.000 0.248 181 V C 2.487 178.640 176.094 0.099 0.000 1.051 181 V CA 1.780 64.138 62.300 0.097 0.000 1.048 181 V CB -0.560 31.310 31.823 0.078 0.000 0.666 181 V HN 0.361 nan 8.190 nan 0.000 0.456 182 R N -0.336 120.225 120.500 0.102 0.000 2.083 182 R HA -0.146 4.199 4.340 0.008 0.000 0.237 182 R C 2.272 178.729 176.300 0.263 0.000 1.137 182 R CA 1.672 57.884 56.100 0.187 0.000 0.951 182 R CB -0.525 29.852 30.300 0.129 0.000 0.851 182 R HN 0.399 nan 8.270 nan 0.000 0.434 183 V N 0.693 120.703 119.914 0.160 0.000 2.295 183 V HA -0.263 3.862 4.120 0.008 0.000 0.246 183 V C 2.383 178.573 176.094 0.160 0.000 1.049 183 V CA 2.001 64.392 62.300 0.152 0.000 1.024 183 V CB -0.733 31.142 31.823 0.087 0.000 0.648 183 V HN 0.463 nan 8.190 nan 0.000 0.447 184 A N -0.359 122.529 122.820 0.114 0.000 1.902 184 A HA -0.169 4.156 4.320 0.008 0.000 0.217 184 A C 2.225 179.835 177.584 0.043 0.000 1.181 184 A CA 1.741 53.824 52.037 0.077 0.000 0.623 184 A CB -0.586 18.455 19.000 0.069 0.000 0.818 184 A HN 0.502 nan 8.150 nan 0.000 0.443 185 L N -2.188 119.044 121.223 0.016 0.000 2.081 185 L HA -0.187 4.158 4.340 0.008 0.000 0.212 185 L C 1.535 178.192 176.870 -0.355 0.000 1.080 185 L CA 1.315 56.031 54.840 -0.206 0.000 0.754 185 L CB -0.367 41.485 42.059 -0.345 0.000 0.893 185 L HN 0.465 nan 8.230 nan 0.000 0.433 186 F N -1.425 118.535 119.950 0.016 0.000 2.639 186 F HA 0.232 4.763 4.527 0.007 0.000 0.302 186 F C 1.015 176.821 175.800 0.011 0.000 1.097 186 F CA -0.260 57.747 58.000 0.012 0.000 1.294 186 F CB 0.192 39.197 39.000 0.008 0.000 1.027 186 F HN 0.051 nan 8.300 nan 0.000 0.550 187 Q N 0.000 119.873 119.800 0.122 0.000 2.315 187 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 187 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 187 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 187 Q HN 0.000 nan 8.270 nan 0.000 0.481