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 3k6t_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 NVERLLDDEI GRVRVALFQT EF 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 0.000 174.601 174.600 0.001 0.000 1.055 -1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 -1 S CB 0.000 63.236 63.200 0.061 0.000 0.593 145 A N 2.405 125.275 122.820 0.083 0.000 2.437 145 A HA 0.541 4.871 4.320 0.017 0.000 0.303 145 A C 0.191 177.836 177.584 0.101 0.000 1.324 145 A CA 0.472 52.601 52.037 0.153 0.000 0.983 145 A CB -0.222 18.833 19.000 0.091 0.000 1.142 145 A HN 0.633 nan 8.150 nan 0.000 0.541 146 T N -1.208 113.448 114.554 0.170 0.000 2.916 146 T HA 0.422 4.782 4.350 0.017 0.000 0.292 146 T C 0.783 175.537 174.700 0.090 0.000 1.064 146 T CA 0.029 62.185 62.100 0.094 0.000 1.011 146 T CB 1.288 70.214 68.868 0.095 0.000 1.152 146 T HN 0.750 nan 8.240 nan 0.000 0.510 147 V N 0.724 120.654 119.914 0.026 0.000 2.548 147 V HA -0.021 4.109 4.120 0.017 0.000 0.249 147 V C 2.167 178.275 176.094 0.024 0.000 1.055 147 V CA 1.973 64.279 62.300 0.009 0.000 1.065 147 V CB -0.922 30.890 31.823 -0.018 0.000 0.681 147 V HN 0.941 nan 8.190 nan 0.000 0.462 148 E N -0.510 119.719 120.200 0.049 0.000 2.072 148 E HA -0.205 4.156 4.350 0.017 0.000 0.191 148 E C 1.954 178.603 176.600 0.081 0.000 0.985 148 E CA 1.753 58.185 56.400 0.053 0.000 0.801 148 E CB -0.519 29.218 29.700 0.061 0.000 0.750 148 E HN 0.809 nan 8.360 nan 0.000 0.452 149 Y N 1.005 121.285 120.300 -0.034 0.000 2.128 149 Y HA -0.213 4.346 4.550 0.014 0.000 0.284 149 Y C 2.073 177.914 175.900 -0.098 0.000 1.154 149 Y CA 1.244 59.284 58.100 -0.101 0.000 1.149 149 Y CB -0.644 37.745 38.460 -0.120 0.000 0.976 149 Y HN 0.115 nan 8.280 nan 0.000 0.505 150 L N 0.789 121.931 121.223 -0.135 0.000 2.013 150 L HA -0.195 4.156 4.340 0.017 0.000 0.212 150 L C 2.505 179.270 176.870 -0.175 0.000 1.073 150 L CA 2.389 57.106 54.840 -0.205 0.000 0.753 150 L CB -1.494 40.519 42.059 -0.076 0.000 0.890 150 L HN 0.287 nan 8.230 nan 0.000 0.432 151 A N -0.711 122.051 122.820 -0.097 0.000 1.892 151 A HA -0.279 4.052 4.320 0.017 0.000 0.218 151 A C 2.016 179.535 177.584 -0.109 0.000 1.188 151 A CA 2.142 54.131 52.037 -0.081 0.000 0.631 151 A CB -1.042 17.934 19.000 -0.040 0.000 0.822 151 A HN 0.583 nan 8.150 nan 0.000 0.447 152 D N 0.023 120.359 120.400 -0.107 0.000 2.123 152 D HA -0.130 4.521 4.640 0.017 0.000 0.196 152 D C 1.983 178.183 176.300 -0.168 0.000 0.992 152 D CA 1.219 55.157 54.000 -0.103 0.000 0.833 152 D CB -0.436 40.335 40.800 -0.048 0.000 0.954 152 D HN 0.484 nan 8.370 nan 0.000 0.455 153 L N 0.327 121.387 121.223 -0.273 0.000 2.017 153 L HA -0.147 4.204 4.340 0.017 0.000 0.208 153 L C 2.597 179.343 176.870 -0.207 0.000 1.073 153 L CA 0.680 55.349 54.840 -0.285 0.000 0.745 153 L CB -0.512 41.291 42.059 -0.427 0.000 0.894 153 L HN -0.058 nan 8.230 nan 0.000 0.432 154 V N 0.061 119.861 119.914 -0.189 0.000 2.407 154 V HA -0.308 3.823 4.120 0.017 0.000 0.248 154 V C 2.597 178.578 176.094 -0.188 0.000 1.055 154 V CA 1.807 64.012 62.300 -0.157 0.000 1.049 154 V CB -0.559 31.190 31.823 -0.124 0.000 0.662 154 V HN 0.439 nan 8.190 nan 0.000 0.455 155 K N 0.033 120.309 120.400 -0.206 0.000 2.057 155 K HA -0.204 4.127 4.320 0.017 0.000 0.206 155 K C 2.122 178.448 176.600 -0.457 0.000 1.050 155 K CA 1.734 57.833 56.287 -0.314 0.000 0.935 155 K CB -0.098 32.269 32.500 -0.222 0.000 0.715 155 K HN 0.572 nan 8.250 nan 0.000 0.439 156 E N 0.483 120.535 120.200 -0.246 0.000 2.110 156 E HA -0.204 4.157 4.350 0.017 0.000 0.193 156 E C 2.036 178.550 176.600 -0.143 0.000 0.988 156 E CA 0.958 57.271 56.400 -0.145 0.000 0.804 156 E CB 0.024 29.676 29.700 -0.080 0.000 0.745 156 E HN 0.270 nan 8.360 nan 0.000 0.458 157 K N 1.818 122.123 120.400 -0.158 0.000 2.057 157 K HA -0.200 4.130 4.320 0.017 0.000 0.206 157 K C 2.199 178.726 176.600 -0.122 0.000 1.050 157 K CA 1.276 57.492 56.287 -0.118 0.000 0.935 157 K CB -0.009 32.425 32.500 -0.110 0.000 0.715 157 K HN -0.106 nan 8.250 nan 0.000 0.439 158 K N 0.064 120.351 120.400 -0.188 0.000 2.074 158 K HA -0.225 4.106 4.320 0.017 0.000 0.209 158 K C 1.768 178.303 176.600 -0.108 0.000 1.048 158 K CA 2.009 58.190 56.287 -0.178 0.000 0.926 158 K CB -0.193 32.160 32.500 -0.247 0.000 0.713 158 K HN 0.447 nan 8.250 nan 0.000 0.444 159 H N -0.000 119.028 119.070 -0.070 0.000 2.357 159 H HA -0.033 4.533 4.556 0.016 0.000 0.301 159 H C 2.147 177.429 175.328 -0.076 0.000 1.082 159 H CA 1.168 57.177 56.048 -0.064 0.000 1.342 159 H CB 0.095 29.846 29.762 -0.020 0.000 1.389 159 H HN 0.112 nan 8.280 nan 0.000 0.511 160 L N 0.771 122.034 121.223 0.067 0.000 2.201 160 L HA -0.135 4.215 4.340 0.017 0.000 0.212 160 L C 2.537 179.425 176.870 0.029 0.000 1.105 160 L CA 1.388 56.276 54.840 0.080 0.000 0.775 160 L CB -0.535 41.522 42.059 -0.003 0.000 0.913 160 L HN 0.502 nan 8.230 nan 0.000 0.440 161 T N -2.631 111.885 114.554 -0.062 0.000 3.025 161 T HA -0.118 4.243 4.350 0.017 0.000 0.270 161 T C 1.678 176.262 174.700 -0.194 0.000 1.126 161 T CA 0.648 62.690 62.100 -0.096 0.000 1.105 161 T CB -0.381 68.434 68.868 -0.088 0.000 0.884 161 T HN 0.297 nan 8.240 nan 0.000 0.522 162 L N -0.711 120.262 121.223 -0.417 0.000 2.291 162 L HA 0.204 4.555 4.340 0.017 0.000 0.214 162 L C 0.288 176.719 176.870 -0.732 0.000 1.120 162 L CA 0.695 55.112 54.840 -0.705 0.000 0.799 162 L CB -0.340 41.065 42.059 -1.090 0.000 0.925 162 L HN 0.307 nan 8.230 nan 0.000 0.446 163 F N -2.012 118.015 119.950 0.128 0.000 2.584 163 F HA 0.354 4.892 4.527 0.018 0.000 0.328 163 F C -1.921 173.959 175.800 0.133 0.000 1.407 163 F CA -2.092 56.003 58.000 0.157 0.000 1.145 163 F CB -0.201 38.961 39.000 0.271 0.000 1.440 163 F HN -0.203 nan 8.300 nan 0.000 0.580 164 P HA -0.157 nan 4.420 nan 0.000 0.216 164 P C 1.244 178.439 177.300 -0.175 0.000 1.153 164 P CA 1.747 64.776 63.100 -0.117 0.000 0.848 164 P CB 0.100 31.572 31.700 -0.379 0.000 0.787 165 H N -2.214 116.907 119.070 0.086 0.000 2.548 165 H HA 0.247 4.813 4.556 0.016 0.000 0.265 165 H C 1.765 177.081 175.328 -0.019 0.000 0.969 165 H CA 0.458 56.528 56.048 0.036 0.000 1.155 165 H CB -0.136 29.638 29.762 0.020 0.000 1.394 165 H HN 0.206 nan 8.280 nan 0.000 0.570 166 M N -0.104 119.506 119.600 0.017 0.000 2.476 166 M HA 0.015 4.506 4.480 0.017 0.000 0.262 166 M C -0.121 175.884 176.300 -0.493 0.000 1.111 166 M CA 1.118 56.249 55.300 -0.282 0.000 1.127 166 M CB 0.406 32.734 32.600 -0.453 0.000 1.376 166 M HN -0.032 nan 8.290 nan 0.000 0.465 167 F N -0.450 119.544 119.950 0.073 0.000 2.841 167 F HA 0.267 4.800 4.527 0.009 0.000 0.358 167 F C 1.755 177.574 175.800 0.032 0.000 1.261 167 F CA -0.319 57.712 58.000 0.052 0.000 1.233 167 F CB -0.287 38.757 39.000 0.075 0.000 1.008 167 F HN 0.126 nan 8.300 nan 0.000 0.507 168 S N -0.590 115.188 115.700 0.131 0.000 2.382 168 S HA -0.189 4.291 4.470 0.017 0.000 0.228 168 S C 1.863 176.512 174.600 0.083 0.000 1.027 168 S CA 1.381 59.632 58.200 0.085 0.000 0.991 168 S CB -0.203 63.037 63.200 0.067 0.000 0.823 168 S HN 0.401 nan 8.310 nan 0.000 0.469 169 N N 1.373 120.126 118.700 0.088 0.000 2.171 169 N HA 0.023 4.774 4.740 0.017 0.000 0.184 169 N C 1.865 177.422 175.510 0.079 0.000 1.021 169 N CA 1.263 54.357 53.050 0.072 0.000 0.854 169 N CB -0.701 37.825 38.487 0.064 0.000 0.994 169 N HN 0.283 nan 8.380 nan 0.000 0.426 170 V N 2.216 122.201 119.914 0.118 0.000 2.332 170 V HA -0.214 3.916 4.120 0.017 0.000 0.248 170 V C 2.124 178.254 176.094 0.059 0.000 1.055 170 V CA 1.631 63.989 62.300 0.097 0.000 1.038 170 V CB -0.354 31.553 31.823 0.139 0.000 0.651 170 V HN 0.328 nan 8.190 nan 0.000 0.450 171 E N -0.621 119.624 120.200 0.075 0.000 2.106 171 E HA -0.244 4.117 4.350 0.017 0.000 0.192 171 E C 2.420 179.030 176.600 0.016 0.000 0.984 171 E CA 1.078 57.499 56.400 0.036 0.000 0.806 171 E CB -0.162 29.563 29.700 0.042 0.000 0.750 171 E HN 0.471 nan 8.360 nan 0.000 0.458 172 R N 0.931 121.447 120.500 0.026 0.000 2.075 172 R HA -0.109 4.241 4.340 0.017 0.000 0.232 172 R C 2.360 178.668 176.300 0.014 0.000 1.126 172 R CA 0.857 56.968 56.100 0.018 0.000 0.963 172 R CB -0.139 30.176 30.300 0.025 0.000 0.858 172 R HN 0.135 nan 8.270 nan 0.000 0.435 173 L N 0.685 121.921 121.223 0.021 0.000 2.046 173 L HA -0.205 4.145 4.340 0.017 0.000 0.208 173 L C 2.474 179.346 176.870 0.004 0.000 1.077 173 L CA 0.674 55.525 54.840 0.019 0.000 0.747 173 L CB -0.477 41.598 42.059 0.027 0.000 0.896 173 L HN 0.261 nan 8.230 nan 0.000 0.432 174 L N -0.071 121.147 121.223 -0.009 0.000 2.056 174 L HA -0.206 4.145 4.340 0.017 0.000 0.207 174 L C 2.054 178.897 176.870 -0.045 0.000 1.078 174 L CA 1.852 56.669 54.840 -0.038 0.000 0.749 174 L CB -0.694 41.335 42.059 -0.050 0.000 0.901 174 L HN 0.181 nan 8.230 nan 0.000 0.433 175 D N -0.234 120.149 120.400 -0.029 0.000 2.123 175 D HA -0.183 4.468 4.640 0.017 0.000 0.196 175 D C 1.777 178.066 176.300 -0.018 0.000 0.992 175 D CA 1.412 55.396 54.000 -0.028 0.000 0.833 175 D CB -0.172 40.618 40.800 -0.017 0.000 0.954 175 D HN 0.398 nan 8.370 nan 0.000 0.455 176 D N 0.200 120.597 120.400 -0.005 0.000 2.117 176 D HA -0.149 4.501 4.640 0.017 0.000 0.197 176 D C 1.995 178.299 176.300 0.007 0.000 0.987 176 D CA 0.877 54.880 54.000 0.006 0.000 0.829 176 D CB -0.171 40.638 40.800 0.016 0.000 0.961 176 D HN 0.227 nan 8.370 nan 0.000 0.460 177 E N 0.549 120.747 120.200 -0.003 0.000 2.107 177 E HA -0.054 4.306 4.350 0.017 0.000 0.191 177 E C 2.132 178.708 176.600 -0.040 0.000 0.982 177 E CA 0.516 56.915 56.400 -0.001 0.000 0.809 177 E CB -0.258 29.439 29.700 -0.006 0.000 0.756 177 E HN 0.256 nan 8.360 nan 0.000 0.459 178 I N 0.049 120.574 120.570 -0.075 0.000 2.226 178 I HA -0.185 3.996 4.170 0.017 0.000 0.245 178 I C 2.342 178.439 176.117 -0.032 0.000 1.100 178 I CA 1.242 62.489 61.300 -0.088 0.000 1.374 178 I CB -0.607 37.339 38.000 -0.091 0.000 1.057 178 I HN 0.288 nan 8.210 nan 0.000 0.413 179 G N 0.560 109.353 108.800 -0.013 0.000 2.421 179 G HA2 -0.283 3.687 3.960 0.017 0.000 0.216 179 G HA3 -0.283 3.687 3.960 0.017 0.000 0.216 179 G C 1.778 176.696 174.900 0.031 0.000 1.171 179 G CA 0.708 45.814 45.100 0.009 0.000 0.775 179 G HN 0.285 nan 8.290 nan 0.000 0.543 180 R N -0.085 120.436 120.500 0.035 0.000 2.081 180 R HA -0.031 4.320 4.340 0.017 0.000 0.235 180 R C 2.552 178.895 176.300 0.071 0.000 1.131 180 R CA 1.487 57.620 56.100 0.056 0.000 0.960 180 R CB -0.372 29.966 30.300 0.063 0.000 0.856 180 R HN 0.263 nan 8.270 nan 0.000 0.436 181 V N 1.033 120.986 119.914 0.066 0.000 2.358 181 V HA -0.191 3.940 4.120 0.017 0.000 0.246 181 V C 2.489 178.632 176.094 0.081 0.000 1.047 181 V CA 1.807 64.158 62.300 0.084 0.000 1.035 181 V CB -0.498 31.358 31.823 0.054 0.000 0.658 181 V HN 0.382 nan 8.190 nan 0.000 0.452 182 R N -0.470 120.079 120.500 0.082 0.000 2.073 182 R HA -0.138 4.212 4.340 0.017 0.000 0.234 182 R C 2.252 178.692 176.300 0.233 0.000 1.134 182 R CA 1.598 57.791 56.100 0.155 0.000 0.952 182 R CB -0.598 29.767 30.300 0.107 0.000 0.850 182 R HN 0.398 nan 8.270 nan 0.000 0.433 183 V N 1.033 121.033 119.914 0.143 0.000 2.295 183 V HA -0.272 3.858 4.120 0.017 0.000 0.246 183 V C 2.482 178.649 176.094 0.122 0.000 1.049 183 V CA 2.008 64.390 62.300 0.137 0.000 1.024 183 V CB -0.809 31.069 31.823 0.092 0.000 0.648 183 V HN 0.433 nan 8.190 nan 0.000 0.447 184 A N -0.213 122.655 122.820 0.080 0.000 1.908 184 A HA -0.210 4.120 4.320 0.017 0.000 0.218 184 A C 2.214 179.777 177.584 -0.035 0.000 1.181 184 A CA 1.985 54.039 52.037 0.029 0.000 0.627 184 A CB -0.660 18.365 19.000 0.042 0.000 0.818 184 A HN 0.518 nan 8.150 nan 0.000 0.445 185 L N -2.315 118.878 121.223 -0.050 0.000 2.127 185 L HA -0.178 4.173 4.340 0.017 0.000 0.211 185 L C 1.612 178.183 176.870 -0.498 0.000 1.089 185 L CA 1.210 55.879 54.840 -0.286 0.000 0.757 185 L CB -0.377 41.444 42.059 -0.396 0.000 0.899 185 L HN 0.456 nan 8.230 nan 0.000 0.434 186 F N -1.344 118.541 119.950 -0.109 0.000 2.653 186 F HA 0.138 4.675 4.527 0.016 0.000 0.304 186 F C 1.368 176.964 175.800 -0.339 0.000 1.092 186 F CA -0.037 57.866 58.000 -0.161 0.000 1.279 186 F CB 0.273 39.209 39.000 -0.107 0.000 1.044 186 F HN 0.009 nan 8.300 nan 0.000 0.564 187 Q N -0.399 119.236 119.800 -0.275 0.000 2.089 187 Q HA 0.068 4.419 4.340 0.017 0.000 0.248 187 Q C 1.499 177.263 176.000 -0.393 0.000 0.828 187 Q CA 0.219 55.627 55.803 -0.658 0.000 1.102 187 Q CB 0.435 28.901 28.738 -0.454 0.000 1.221 187 Q HN 0.343 nan 8.270 nan 0.000 0.455 188 T N -1.579 112.826 114.554 -0.249 0.000 3.007 188 T HA -0.138 4.223 4.350 0.017 0.000 0.270 188 T C 1.585 176.237 174.700 -0.080 0.000 1.107 188 T CA 1.282 63.305 62.100 -0.129 0.000 1.118 188 T CB 0.095 68.896 68.868 -0.111 0.000 0.889 188 T HN 0.344 nan 8.240 nan 0.000 0.506 189 E N 0.191 120.323 120.200 -0.113 0.000 2.340 189 E HA 0.060 4.420 4.350 0.017 0.000 0.194 189 E C 0.413 177.134 176.600 0.203 0.000 0.996 189 E CA -0.158 56.258 56.400 0.026 0.000 0.869 189 E CB -0.404 29.320 29.700 0.040 0.000 0.835 189 E HN 0.409 nan 8.360 nan 0.000 0.493 190 F N 0.000 119.963 119.950 0.022 0.000 2.286 190 F HA 0.000 4.537 4.527 0.017 0.000 0.279 190 F CA 0.000 58.012 58.000 0.021 0.000 1.383 190 F CB 0.000 39.016 39.000 0.027 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574