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 1mbj_1_A DATA FIRST_RESID 142 DATA SEQUENCE VKKTSWTEEE DRIIYQAHKR LGNRWAEIAK LLPGRTDNAI KNHWNSTMRR DATA SEQUENCE KV 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 142 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 142 V C 0.000 176.093 176.094 -0.002 0.000 1.182 142 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 142 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 143 K N 4.189 124.586 120.400 -0.005 0.000 2.401 143 K HA 0.078 4.395 4.320 -0.005 0.000 0.278 143 K C -0.372 176.226 176.600 -0.003 0.000 1.018 143 K CA -0.005 56.279 56.287 -0.006 0.000 0.981 143 K CB 1.058 33.550 32.500 -0.012 0.000 0.933 143 K HN 0.007 8.253 8.250 -0.006 0.000 0.477 144 K N 1.702 122.102 120.400 0.000 0.000 1.973 144 K HA -0.179 4.147 4.320 0.010 0.000 0.210 144 K C 0.669 177.272 176.600 0.004 0.000 1.045 144 K CA 1.453 57.745 56.287 0.008 0.000 0.937 144 K CB -0.304 32.205 32.500 0.015 0.000 0.721 144 K HN 0.297 8.546 8.250 -0.000 0.000 0.438 145 T N -1.049 113.500 114.554 -0.008 0.000 0.595 145 T HA -0.358 3.963 4.350 -0.049 0.000 0.770 145 T C -1.079 173.610 174.700 -0.018 0.000 0.990 145 T CA 1.459 63.540 62.100 -0.033 0.000 4.051 145 T CB 0.159 68.999 68.868 -0.047 0.000 2.290 145 T HN -0.267 7.968 8.240 -0.008 0.000 0.399 146 S N 0.988 116.656 115.700 -0.053 0.000 3.405 146 S HA -0.321 4.102 4.470 -0.077 0.000 0.373 146 S C -0.847 173.814 174.600 0.101 0.000 0.939 146 S CA 0.701 58.894 58.200 -0.011 0.000 1.295 146 S CB -1.053 62.172 63.200 0.042 0.000 0.919 146 S HN 0.152 8.409 8.310 -0.089 0.000 0.535 147 W N -2.880 118.354 121.300 -0.111 0.000 3.080 147 W HA -0.381 4.359 4.660 -0.122 -0.153 0.452 147 W C 0.238 176.731 176.519 -0.042 0.000 1.856 147 W CA 0.201 57.470 57.345 -0.127 0.000 0.459 147 W CB -0.489 28.799 29.460 -0.287 0.000 2.859 147 W HN -0.134 7.855 8.180 -0.319 0.000 0.417 148 T N 0.173 114.869 114.554 0.236 0.000 2.882 148 T HA 0.206 4.624 4.350 0.114 0.000 0.287 148 T C 0.892 175.700 174.700 0.180 0.000 1.014 148 T CA -1.073 61.121 62.100 0.156 0.000 1.049 148 T CB 2.024 70.954 68.868 0.102 0.000 1.001 148 T HN 0.227 8.953 8.240 0.226 -0.351 0.525 149 E N 2.260 122.529 120.200 0.115 0.000 2.153 149 E HA -0.380 4.166 4.350 0.092 -0.141 0.194 149 E C 2.476 179.138 176.600 0.102 0.000 0.988 149 E CA 3.506 59.961 56.400 0.092 0.000 0.811 149 E CB -0.244 29.488 29.700 0.054 0.000 0.746 149 E HN 0.535 8.949 8.360 0.089 0.000 0.466 150 E N -0.507 119.758 120.200 0.107 0.000 2.047 150 E HA -0.225 4.181 4.350 0.092 0.000 0.191 150 E C 2.058 178.753 176.600 0.158 0.000 0.987 150 E CA 2.682 59.148 56.400 0.110 0.000 0.799 150 E CB -0.584 29.171 29.700 0.091 0.000 0.752 150 E HN 0.167 8.572 8.360 0.100 0.015 0.449 151 E N -0.560 119.770 120.200 0.215 0.000 2.085 151 E HA -0.423 4.096 4.350 0.280 0.000 0.194 151 E C 2.343 179.110 176.600 0.277 0.000 0.994 151 E CA 3.141 59.731 56.400 0.316 0.000 0.801 151 E CB -0.269 29.754 29.700 0.538 0.000 0.743 151 E HN -0.495 7.987 8.360 0.205 0.000 0.453 152 D N -0.941 119.595 120.400 0.227 0.000 2.104 152 D HA -0.288 4.442 4.640 0.149 0.000 0.194 152 D C 2.557 178.983 176.300 0.211 0.000 0.994 152 D CA 3.327 57.429 54.000 0.171 0.000 0.830 152 D CB -0.604 40.260 40.800 0.107 0.000 0.959 152 D HN -0.321 8.190 8.370 0.235 0.000 0.452 153 R N -0.520 120.080 120.500 0.166 0.000 2.081 153 R HA -0.290 4.148 4.340 0.164 0.000 0.235 153 R C 2.631 179.070 176.300 0.231 0.000 1.131 153 R CA 3.200 59.402 56.100 0.170 0.000 0.960 153 R CB -0.078 30.284 30.300 0.104 0.000 0.856 153 R HN -0.612 7.664 8.270 0.139 0.078 0.436 154 I N 0.208 120.900 120.570 0.203 0.000 2.127 154 I HA -0.394 3.873 4.170 0.161 0.000 0.241 154 I C 2.094 178.338 176.117 0.211 0.000 1.075 154 I CA 3.171 64.584 61.300 0.188 0.000 1.334 154 I CB -0.791 37.316 38.000 0.179 0.000 1.040 154 I HN 0.054 8.303 8.210 0.191 0.076 0.405 155 I N -0.572 120.150 120.570 0.253 0.000 2.179 155 I HA -0.618 3.669 4.170 0.196 0.000 0.242 155 I C 1.802 178.090 176.117 0.285 0.000 1.088 155 I CA 4.536 65.991 61.300 0.258 0.000 1.357 155 I CB -0.295 37.887 38.000 0.304 0.000 1.051 155 I HN 0.030 8.395 8.210 0.259 0.000 0.409 156 Y N 0.393 120.882 120.300 0.315 0.000 2.097 156 Y HA -0.609 4.284 4.550 0.572 0.000 0.282 156 Y C 1.711 177.733 175.900 0.203 0.000 1.152 156 Y CA 4.086 62.402 58.100 0.360 0.000 1.136 156 Y CB -0.017 38.607 38.460 0.274 0.000 0.975 156 Y HN 0.218 8.807 8.280 0.515 0.000 0.498 157 Q N -1.057 118.929 119.800 0.311 0.000 2.061 157 Q HA -0.485 3.962 4.340 0.178 0.000 0.204 157 Q C 2.414 178.428 176.000 0.023 0.000 0.984 157 Q CA 3.334 59.237 55.803 0.167 0.000 0.846 157 Q CB -0.081 28.763 28.738 0.177 0.000 0.902 157 Q HN 0.119 8.626 8.270 0.395 0.000 0.421 158 A N -1.517 121.320 122.820 0.028 0.000 1.930 158 A HA -0.282 4.010 4.320 -0.047 0.000 0.217 158 A C 1.835 179.329 177.584 -0.151 0.000 1.175 158 A CA 3.052 55.064 52.037 -0.042 0.000 0.627 158 A CB -1.000 17.997 19.000 -0.004 0.000 0.815 158 A HN -0.023 8.181 8.150 0.090 0.000 0.443 159 H N 0.873 119.758 119.070 -0.308 0.000 2.389 159 H HA -0.127 4.262 4.556 -0.569 -0.174 0.299 159 H C 2.112 177.182 175.328 -0.429 0.000 1.081 159 H CA 3.422 59.157 56.048 -0.522 0.000 1.345 159 H CB 0.428 29.666 29.762 -0.873 0.000 1.393 159 H HN 0.346 8.415 8.280 -0.046 0.184 0.520 160 K N -2.032 118.223 120.400 -0.241 0.000 2.097 160 K HA -0.308 3.903 4.320 -0.180 0.000 0.206 160 K C 1.705 178.185 176.600 -0.200 0.000 1.049 160 K CA 2.392 58.541 56.287 -0.231 0.000 0.933 160 K CB -0.022 32.309 32.500 -0.281 0.000 0.717 160 K HN 0.050 8.162 8.250 -0.230 0.000 0.442 161 R N -2.643 117.747 120.500 -0.182 0.000 2.066 161 R HA -0.121 4.147 4.340 -0.121 0.000 0.224 161 R C 1.462 177.641 176.300 -0.201 0.000 1.122 161 R CA 2.069 58.079 56.100 -0.149 0.000 0.974 161 R CB 0.713 30.953 30.300 -0.099 0.000 0.871 161 R HN -0.639 7.426 8.270 -0.173 0.102 0.435 162 L N -5.453 115.611 121.223 -0.265 0.000 2.116 162 L HA -0.036 4.164 4.340 -0.234 0.000 0.200 162 L C 0.032 176.638 176.870 -0.440 0.000 1.084 162 L CA 1.004 55.662 54.840 -0.304 0.000 0.766 162 L CB 0.992 42.876 42.059 -0.292 0.000 0.930 162 L HN -0.021 7.939 8.230 -0.267 0.110 0.453 163 G N -5.097 103.281 108.800 -0.703 0.000 2.250 163 G HA2 -0.243 3.042 3.960 -1.271 0.000 0.196 163 G HA3 -0.243 3.302 3.960 -0.693 0.000 0.196 163 G C -0.930 173.160 174.900 -1.350 0.000 1.308 163 G CA -0.458 44.037 45.100 -1.009 0.000 1.207 163 G HN -0.884 6.908 8.290 -0.717 0.068 0.505 164 N N 2.038 120.079 118.700 -1.098 0.000 2.441 164 N HA -0.062 3.243 4.740 -2.391 0.000 0.225 164 N C -0.209 174.415 175.510 -1.476 0.000 1.208 164 N CA 0.168 52.324 53.050 -1.491 0.000 0.847 164 N CB -0.348 37.757 38.487 -0.638 0.000 1.121 164 N HN 0.244 8.170 8.380 -0.757 0.000 0.479 165 R N 1.157 121.052 120.500 -1.009 0.000 4.138 165 R HA 0.004 4.071 4.340 -0.455 0.000 0.206 165 R C 0.572 176.613 176.300 -0.431 0.000 1.667 165 R CA -0.226 55.529 56.100 -0.576 0.000 1.481 165 R CB -2.249 27.829 30.300 -0.370 0.000 1.388 165 R HN -0.913 6.662 8.270 -0.947 0.127 0.776 166 W N 0.409 121.665 121.300 -0.072 0.000 2.421 166 W HA -0.341 4.298 4.660 -0.035 0.000 0.270 166 W C 1.188 177.701 176.519 -0.010 0.000 1.233 166 W CA 2.619 59.945 57.345 -0.032 0.000 1.226 166 W CB -1.073 28.384 29.460 -0.005 0.000 1.121 166 W HN -0.038 7.403 8.180 -1.132 0.060 0.579 167 A N -1.397 121.501 122.820 0.130 0.000 2.076 167 A HA -0.336 4.053 4.320 0.115 0.000 0.220 167 A C 1.569 179.180 177.584 0.045 0.000 1.160 167 A CA 2.781 54.868 52.037 0.083 0.000 0.653 167 A CB -0.932 18.091 19.000 0.038 0.000 0.801 167 A HN 0.439 8.589 8.150 0.058 0.034 0.455 168 E N -1.470 118.735 120.200 0.009 0.000 2.110 168 E HA -0.098 4.255 4.350 0.005 0.000 0.193 168 E C 2.502 179.120 176.600 0.030 0.000 0.950 168 E CA 1.989 58.387 56.400 -0.004 0.000 0.840 168 E CB 0.565 30.231 29.700 -0.055 0.000 0.809 168 E HN -0.325 7.849 8.360 -0.025 0.170 0.465 169 I N 0.445 121.041 120.570 0.044 0.000 2.208 169 I HA -0.506 3.706 4.170 0.070 0.000 0.245 169 I C 1.844 178.045 176.117 0.140 0.000 1.097 169 I CA 3.824 65.182 61.300 0.097 0.000 1.363 169 I CB -0.227 37.858 38.000 0.142 0.000 1.051 169 I HN -0.405 7.809 8.210 0.007 0.000 0.413 170 A N -1.936 120.983 122.820 0.164 0.000 2.024 170 A HA -0.264 4.274 4.320 0.179 -0.111 0.220 170 A C 1.189 178.836 177.584 0.105 0.000 1.164 170 A CA 2.815 54.945 52.037 0.154 0.000 0.643 170 A CB -0.514 18.580 19.000 0.157 0.000 0.806 170 A HN 0.457 8.590 8.150 0.181 0.125 0.451 171 K N -3.102 117.346 120.400 0.081 0.000 2.103 171 K HA -0.192 4.160 4.320 0.053 0.000 0.204 171 K C 1.610 178.245 176.600 0.058 0.000 1.052 171 K CA 1.747 58.068 56.287 0.057 0.000 0.945 171 K CB -0.501 32.023 32.500 0.040 0.000 0.722 171 K HN -0.472 7.669 8.250 0.079 0.156 0.443 172 L N -3.625 117.639 121.223 0.067 0.000 2.141 172 L HA -0.156 4.216 4.340 0.054 0.000 0.209 172 L C 0.702 177.620 176.870 0.081 0.000 1.094 172 L CA 1.900 56.781 54.840 0.068 0.000 0.763 172 L CB 0.787 42.891 42.059 0.074 0.000 0.908 172 L HN -0.666 7.510 8.230 0.073 0.098 0.437 173 L N -2.795 118.490 121.223 0.103 0.000 2.445 173 L HA 0.501 4.891 4.340 0.084 0.000 0.252 173 L C -1.286 175.636 176.870 0.085 0.000 1.105 173 L CA -2.657 52.247 54.840 0.107 0.000 0.943 173 L CB 0.458 42.620 42.059 0.172 0.000 1.277 173 L HN -0.588 7.608 8.230 0.114 0.103 0.465 174 P HA -0.078 4.485 4.420 0.050 -0.113 0.216 174 P C 1.242 178.559 177.300 0.027 0.000 1.150 174 P CA 1.904 65.029 63.100 0.041 0.000 0.843 174 P CB 0.271 31.987 31.700 0.027 0.000 0.787 175 G N -4.424 104.381 108.800 0.008 0.000 2.470 175 G HA2 -0.185 3.759 3.960 -0.027 0.000 0.220 175 G HA3 -0.185 3.744 3.960 -0.051 0.000 0.220 175 G C -0.222 174.657 174.900 -0.036 0.000 1.121 175 G CA 0.087 45.170 45.100 -0.028 0.000 0.766 175 G HN 0.265 8.552 8.290 0.012 0.010 0.553 176 R N 1.504 122.015 120.500 0.019 0.000 2.215 176 R HA 0.349 4.692 4.340 0.006 0.000 0.337 176 R C -0.828 175.544 176.300 0.120 0.000 1.010 176 R CA -2.810 53.337 56.100 0.077 0.000 0.871 176 R CB -0.567 29.874 30.300 0.235 0.000 1.134 176 R HN -0.370 7.759 8.270 0.049 0.171 0.477 177 T N 1.739 116.345 114.554 0.086 0.000 2.813 177 T HA -0.023 4.374 4.350 0.079 0.000 0.297 177 T C 1.055 175.816 174.700 0.101 0.000 1.036 177 T CA -0.451 61.697 62.100 0.080 0.000 1.044 177 T CB 1.584 70.481 68.868 0.047 0.000 0.993 177 T HN 0.244 8.517 8.240 0.056 0.000 0.535 178 D N 1.810 122.269 120.400 0.098 0.000 2.133 178 D HA -0.389 4.365 4.640 0.189 0.000 0.195 178 D C 1.727 178.002 176.300 -0.041 0.000 0.997 178 D CA 4.635 58.698 54.000 0.106 0.000 0.840 178 D CB 0.085 40.972 40.800 0.144 0.000 0.947 178 D HN 0.464 8.888 8.370 0.091 0.000 0.452 179 N N -1.397 117.292 118.700 -0.019 0.000 2.120 179 N HA -0.266 4.410 4.740 -0.106 0.000 0.188 179 N C 1.832 177.313 175.510 -0.049 0.000 1.024 179 N CA 2.812 55.829 53.050 -0.055 0.000 0.852 179 N CB -0.118 38.363 38.487 -0.009 0.000 1.003 179 N HN 0.054 8.442 8.380 0.021 0.004 0.424 180 A N 0.929 123.769 122.820 0.033 0.000 1.865 180 A HA -0.269 4.122 4.320 0.118 0.000 0.217 180 A C 2.137 179.839 177.584 0.197 0.000 1.191 180 A CA 3.132 55.247 52.037 0.131 0.000 0.623 180 A CB -0.589 18.504 19.000 0.156 0.000 0.826 180 A HN -0.448 7.653 8.150 0.043 0.075 0.444 181 I N -1.486 119.173 120.570 0.148 0.000 2.142 181 I HA -0.639 3.668 4.170 0.228 0.000 0.240 181 I C 1.698 177.571 176.117 -0.407 0.000 1.078 181 I CA 4.538 65.874 61.300 0.060 0.000 1.343 181 I CB -0.267 37.826 38.000 0.155 0.000 1.046 181 I HN 0.057 8.347 8.210 0.133 0.000 0.405 182 K N -0.325 119.542 120.400 -0.888 0.000 2.020 182 K HA -0.558 2.144 4.320 -2.697 0.000 0.212 182 K C 1.934 178.205 176.600 -0.548 0.000 1.050 182 K CA 4.347 59.786 56.287 -1.412 0.000 0.929 182 K CB -0.282 31.505 32.500 -1.189 0.000 0.714 182 K HN 0.128 7.983 8.250 -0.660 0.000 0.443 183 N N -2.018 116.528 118.700 -0.256 0.000 2.058 183 N HA -0.365 4.324 4.740 -0.085 0.000 0.191 183 N C 1.723 177.218 175.510 -0.026 0.000 1.037 183 N CA 3.318 56.317 53.050 -0.085 0.000 0.848 183 N CB 0.081 38.562 38.487 -0.011 0.000 1.021 183 N HN -0.077 8.161 8.380 -0.237 0.000 0.422 184 H N 1.639 120.671 119.070 -0.063 0.000 2.289 184 H HA -0.346 4.198 4.556 -0.021 0.000 0.296 184 H C 2.114 177.360 175.328 -0.138 0.000 1.091 184 H CA 3.542 59.542 56.048 -0.079 0.000 1.274 184 H CB -0.119 29.566 29.762 -0.129 0.000 1.364 184 H HN -0.064 8.304 8.280 0.146 0.000 0.490 185 W N -1.539 119.430 121.300 -0.552 0.000 2.353 185 W HA -0.295 3.949 4.660 -0.693 0.000 0.319 185 W C 1.832 178.158 176.519 -0.321 0.000 1.207 185 W CA 3.156 60.194 57.345 -0.511 0.000 1.291 185 W CB 0.339 29.611 29.460 -0.313 0.000 1.159 185 W HN 0.476 8.600 8.180 -0.095 0.000 0.478 186 N N -0.303 118.447 118.700 0.083 0.000 3.111 186 N HA -0.093 4.703 4.740 0.094 0.000 0.302 186 N C -1.027 174.456 175.510 -0.043 0.000 1.317 186 N CA 1.486 54.578 53.050 0.070 0.000 1.151 186 N CB -1.279 37.285 38.487 0.129 0.000 1.456 186 N HN -0.210 8.198 8.380 0.048 0.000 0.547 187 S N -1.186 114.432 115.700 -0.137 0.000 4.026 187 S HA 0.201 4.627 4.470 -0.073 0.000 0.198 187 S C 0.036 174.537 174.600 -0.166 0.000 1.069 187 S CA 2.440 60.574 58.200 -0.109 0.000 1.200 187 S CB 2.007 65.174 63.200 -0.056 0.000 1.385 187 S HN 0.172 8.230 8.310 -0.245 0.105 0.449 188 T N 4.795 119.181 114.554 -0.279 0.000 2.904 188 T HA 0.046 4.291 4.350 -0.176 0.000 0.243 188 T C 0.754 175.199 174.700 -0.424 0.000 1.024 188 T CA 3.730 65.651 62.100 -0.298 0.000 1.158 188 T CB 0.593 69.286 68.868 -0.292 0.000 0.867 188 T HN 0.369 8.393 8.240 -0.360 0.000 0.429 189 M N 1.972 121.151 119.600 -0.703 0.000 3.307 189 M HA 0.141 4.255 4.480 -0.610 0.000 0.222 189 M C -1.213 174.438 176.300 -1.082 0.000 1.243 189 M CA -0.781 53.995 55.300 -0.873 0.000 1.270 189 M CB -0.784 31.148 32.600 -1.114 0.000 1.187 189 M HN -0.751 7.028 8.290 -0.852 0.000 0.598 190 R N 2.574 122.725 120.500 -0.582 0.000 4.556 190 R HA -0.047 4.069 4.340 -0.374 0.000 0.197 190 R C -0.572 175.571 176.300 -0.261 0.000 1.791 190 R CA 0.308 56.190 56.100 -0.364 0.000 1.526 190 R CB -1.390 28.809 30.300 -0.168 0.000 1.410 190 R HN -0.058 7.911 8.270 -0.422 0.047 0.826 191 R N 0.721 120.989 120.500 -0.387 0.000 3.057 191 R HA 0.216 4.526 4.340 -0.050 0.000 0.291 191 R C -1.154 175.226 176.300 0.134 0.000 1.394 191 R CA -1.973 54.052 56.100 -0.125 0.000 1.630 191 R CB -0.567 29.641 30.300 -0.153 0.000 1.268 191 R HN -0.204 7.474 8.270 -0.858 0.077 0.621 192 K N 2.318 122.860 120.400 0.237 0.000 2.199 192 K HA -0.136 4.518 4.320 0.557 0.000 0.226 192 K C -1.409 175.337 176.600 0.242 0.000 1.237 192 K CA 1.057 57.567 56.287 0.372 0.000 1.170 192 K CB -1.443 31.257 32.500 0.333 0.000 1.418 192 K HN 0.221 8.564 8.250 0.156 0.000 0.255 193 V N 0.000 120.051 119.914 0.228 0.000 2.409 193 V HA 0.000 4.186 4.120 0.111 0.000 0.244 193 V CA 0.000 62.387 62.300 0.146 0.000 1.235 193 V CB 0.000 31.898 31.823 0.125 0.000 1.184 193 V HN 0.000 8.317 8.190 0.287 0.046 0.556