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 1vdj_1_A DATA FIRST_RESID 131 DATA SEQUENCE KVNMDLRANL KQVKKEDTEK EKDLRDVGDW RKNIEEKSGM EGRKKMFEAG DATA SEQUENCE ES 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 131 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 131 K C 0.000 176.597 176.600 -0.005 0.000 0.988 131 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 131 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 132 V N 4.333 124.244 119.914 -0.005 0.000 2.324 132 V HA -0.520 3.595 4.120 -0.007 0.000 0.250 132 V C 0.865 176.955 176.094 -0.007 0.000 1.060 132 V CA 4.053 66.349 62.300 -0.006 0.000 1.042 132 V CB -0.714 31.106 31.823 -0.006 0.000 0.650 132 V HN 0.393 8.580 8.190 -0.004 0.000 0.450 133 N N -0.965 117.731 118.700 -0.006 0.000 2.064 133 N HA -0.373 4.363 4.740 -0.006 0.000 0.200 133 N C 2.157 177.663 175.510 -0.007 0.000 1.028 133 N CA 2.978 56.025 53.050 -0.006 0.000 0.880 133 N CB -0.882 37.602 38.487 -0.004 0.000 1.062 133 N HN 0.283 8.663 8.380 -0.005 -0.003 0.454 134 M N 0.026 119.622 119.600 -0.006 0.000 2.067 134 M HA -0.342 4.133 4.480 -0.007 0.000 0.260 134 M C 1.882 178.175 176.300 -0.011 0.000 1.069 134 M CA 3.381 58.677 55.300 -0.007 0.000 1.117 134 M CB -0.749 31.848 32.600 -0.005 0.000 1.334 134 M HN -0.637 7.650 8.290 -0.005 0.000 0.407 135 D N -0.318 120.075 120.400 -0.011 0.000 2.170 135 D HA -0.326 4.305 4.640 -0.015 0.000 0.193 135 D C 2.829 179.118 176.300 -0.018 0.000 1.004 135 D CA 3.524 57.516 54.000 -0.014 0.000 0.860 135 D CB 0.046 40.839 40.800 -0.012 0.000 0.931 135 D HN -0.232 8.087 8.370 -0.009 0.046 0.448 136 L N -0.679 120.535 121.223 -0.015 0.000 2.044 136 L HA -0.262 4.066 4.340 -0.019 0.000 0.205 136 L C 1.485 178.343 176.870 -0.020 0.000 1.075 136 L CA 2.784 57.614 54.840 -0.017 0.000 0.747 136 L CB -0.084 41.967 42.059 -0.014 0.000 0.903 136 L HN 0.307 8.431 8.230 -0.013 0.099 0.435 137 R N -1.086 119.404 120.500 -0.017 0.000 2.122 137 R HA -0.549 3.781 4.340 -0.016 0.000 0.236 137 R C 2.099 178.383 176.300 -0.026 0.000 1.129 137 R CA 3.844 59.933 56.100 -0.017 0.000 0.925 137 R CB -0.375 29.918 30.300 -0.011 0.000 0.850 137 R HN -0.048 8.152 8.270 -0.014 0.062 0.431 138 A N -2.765 120.039 122.820 -0.027 0.000 1.908 138 A HA -0.196 4.232 4.320 -0.042 -0.133 0.218 138 A C 2.009 179.560 177.584 -0.054 0.000 1.181 138 A CA 2.392 54.405 52.037 -0.039 0.000 0.627 138 A CB -0.594 18.387 19.000 -0.032 0.000 0.818 138 A HN 0.312 8.351 8.150 -0.021 0.099 0.445 139 N N -1.819 116.854 118.700 -0.044 0.000 2.058 139 N HA -0.328 4.381 4.740 -0.052 0.000 0.200 139 N C 1.660 177.135 175.510 -0.059 0.000 1.033 139 N CA 2.816 55.837 53.050 -0.048 0.000 0.880 139 N CB -0.064 38.402 38.487 -0.035 0.000 1.069 139 N HN -0.425 7.768 8.380 -0.034 0.167 0.461 140 L N -0.790 120.404 121.223 -0.049 0.000 2.004 140 L HA -0.022 4.284 4.340 -0.056 0.000 0.205 140 L C -0.082 176.749 176.870 -0.065 0.000 1.089 140 L CA 1.739 56.548 54.840 -0.052 0.000 0.756 140 L CB 0.829 42.867 42.059 -0.035 0.000 0.900 140 L HN -0.195 8.011 8.230 -0.039 0.000 0.440 141 K N -0.888 119.481 120.400 -0.051 0.000 2.166 141 K HA -0.347 3.947 4.320 -0.044 0.000 0.258 141 K C -1.269 175.277 176.600 -0.090 0.000 1.207 141 K CA 0.996 57.252 56.287 -0.051 0.000 1.227 141 K CB -1.144 31.340 32.500 -0.027 0.000 0.872 141 K HN -0.272 7.955 8.250 -0.038 0.000 0.426 142 Q N 1.641 121.359 119.800 -0.136 0.000 2.832 142 Q HA 0.075 4.259 4.340 -0.261 0.000 0.331 142 Q C -1.237 174.535 176.000 -0.380 0.000 0.833 142 Q CA -1.382 54.259 55.803 -0.270 0.000 0.794 142 Q CB 3.994 32.563 28.738 -0.282 0.000 1.387 142 Q HN -0.501 7.699 8.270 -0.115 0.000 0.508 143 V N 1.843 121.259 119.914 -0.830 0.000 2.707 143 V HA -0.352 3.142 4.120 -1.043 0.000 0.291 143 V C -1.341 174.561 176.094 -0.320 0.000 1.002 143 V CA 2.007 63.645 62.300 -1.103 0.000 1.200 143 V CB 0.128 30.786 31.823 -1.941 0.000 0.854 143 V HN 0.385 7.968 8.190 -1.012 0.000 0.462 144 K N 8.557 128.948 120.400 -0.014 0.000 2.579 144 K HA 0.441 4.757 4.320 -0.006 0.000 0.250 144 K C -2.058 174.619 176.600 0.129 0.000 0.952 144 K CA -1.392 54.917 56.287 0.038 0.000 0.857 144 K CB 1.313 33.823 32.500 0.016 0.000 1.123 144 K HN 0.224 8.573 8.250 0.165 0.000 0.433 145 K N 2.216 122.684 120.400 0.114 0.000 2.551 145 K HA 0.319 4.700 4.320 0.101 0.000 0.269 145 K C -1.460 175.184 176.600 0.074 0.000 0.949 145 K CA -1.165 55.192 56.287 0.117 0.000 0.849 145 K CB 2.063 34.667 32.500 0.173 0.000 1.411 145 K HN 0.194 8.492 8.250 0.079 0.000 0.432 146 E N 0.556 120.791 120.200 0.059 0.000 2.630 146 E HA 0.112 4.487 4.350 0.041 0.000 0.218 146 E C -0.986 175.638 176.600 0.039 0.000 0.977 146 E CA -1.476 54.949 56.400 0.042 0.000 1.038 146 E CB 0.655 30.374 29.700 0.032 0.000 1.051 146 E HN 0.163 8.558 8.360 0.058 0.000 0.487 147 D N -1.196 119.232 120.400 0.046 0.000 10.869 147 D HA -0.357 4.539 4.640 0.039 -0.233 0.365 147 D C 0.065 176.383 176.300 0.030 0.000 3.075 147 D CA 1.735 55.758 54.000 0.038 0.000 2.532 147 D CB -0.143 40.679 40.800 0.037 0.000 1.131 147 D HN -0.569 7.786 8.370 0.057 0.050 0.972 148 T N -0.676 113.894 114.554 0.027 0.000 4.570 148 T HA -0.446 3.919 4.350 0.026 0.000 0.321 148 T C -0.828 173.885 174.700 0.022 0.000 0.835 148 T CA 1.581 63.696 62.100 0.025 0.000 2.052 148 T CB -0.584 68.298 68.868 0.023 0.000 1.914 148 T HN 0.388 8.644 8.240 0.028 0.000 0.982 149 E N -3.046 117.167 120.200 0.021 0.000 2.305 149 E HA -0.346 4.012 4.350 0.014 0.000 0.242 149 E C -1.784 174.827 176.600 0.019 0.000 1.143 149 E CA 1.564 57.975 56.400 0.017 0.000 0.716 149 E CB -1.223 28.487 29.700 0.016 0.000 1.255 149 E HN 0.241 8.614 8.360 0.021 0.000 0.391 150 K N -4.557 115.857 120.400 0.024 0.000 2.805 150 K HA 0.208 4.543 4.320 0.026 0.000 0.276 150 K C -2.616 174.009 176.600 0.042 0.000 1.209 150 K CA -0.876 55.428 56.287 0.029 0.000 1.065 150 K CB 1.278 33.795 32.500 0.027 0.000 1.363 150 K HN -0.255 8.011 8.250 0.026 0.000 0.546 151 E N 3.017 123.243 120.200 0.043 0.000 2.288 151 E HA 0.168 4.572 4.350 0.090 0.000 0.268 151 E C -1.139 175.510 176.600 0.082 0.000 0.885 151 E CA -1.065 55.376 56.400 0.069 0.000 0.767 151 E CB 3.587 33.315 29.700 0.047 0.000 1.220 151 E HN 0.177 8.556 8.360 0.032 0.000 0.427 152 K N 3.245 123.728 120.400 0.138 0.000 2.579 152 K HA 0.343 4.725 4.320 0.105 0.000 0.250 152 K C -2.105 174.655 176.600 0.266 0.000 0.952 152 K CA -0.968 55.406 56.287 0.144 0.000 0.857 152 K CB 2.891 35.452 32.500 0.102 0.000 1.123 152 K HN 0.731 8.997 8.250 0.184 0.095 0.433 153 D N 3.392 123.937 120.400 0.241 0.000 2.313 153 D HA 0.138 5.268 4.640 0.817 0.000 0.239 153 D C 0.094 176.602 176.300 0.347 0.000 1.142 153 D CA -1.094 53.154 54.000 0.413 0.000 0.847 153 D CB 0.601 41.477 40.800 0.128 0.000 1.082 153 D HN 0.121 8.575 8.370 0.140 0.000 0.480 154 L N -2.069 119.404 121.223 0.417 0.000 2.367 154 L HA -0.030 4.381 4.340 0.118 0.000 0.215 154 L C 0.229 177.206 176.870 0.177 0.000 1.197 154 L CA 0.533 55.480 54.840 0.177 0.000 0.836 154 L CB 0.727 42.798 42.059 0.020 0.000 1.242 154 L HN -0.138 8.460 8.230 0.614 0.000 0.553 155 R N -3.293 117.267 120.500 0.100 0.000 2.115 155 R HA -0.286 4.103 4.340 0.082 0.000 0.230 155 R C 1.032 177.397 176.300 0.108 0.000 1.111 155 R CA 2.265 58.416 56.100 0.084 0.000 0.976 155 R CB -0.282 30.047 30.300 0.047 0.000 0.870 155 R HN 0.280 8.586 8.270 0.061 0.000 0.445 156 D N -0.820 119.654 120.400 0.124 0.000 2.106 156 D HA -0.269 4.429 4.640 0.096 0.000 0.191 156 D C 1.036 177.473 176.300 0.228 0.000 0.997 156 D CA 2.365 56.454 54.000 0.148 0.000 0.834 156 D CB 0.097 40.972 40.800 0.125 0.000 0.956 156 D HN -0.352 8.065 8.370 0.093 0.009 0.448 157 V N -2.133 118.034 119.914 0.421 0.000 0.684 157 V HA -0.598 3.708 4.120 0.234 -0.045 0.092 157 V C 1.689 177.857 176.094 0.124 0.000 0.942 157 V CA 2.477 64.929 62.300 0.253 0.000 3.129 157 V CB -0.399 31.480 31.823 0.094 0.000 0.286 157 V HN -0.280 8.262 8.190 0.587 0.000 0.241 158 G N -0.540 108.297 108.800 0.062 0.000 2.713 158 G HA2 -0.643 3.325 3.960 0.015 0.000 0.368 158 G HA3 -0.643 3.364 3.960 0.056 -0.014 0.368 158 G C 0.759 175.666 174.900 0.013 0.000 1.095 158 G CA 2.457 47.579 45.100 0.036 0.000 0.935 158 G HN 0.341 8.664 8.290 0.054 0.000 0.696 159 D N 1.928 122.362 120.400 0.057 0.000 2.146 159 D HA -0.022 4.621 4.640 0.006 0.000 0.209 159 D C 1.727 178.059 176.300 0.053 0.000 0.973 159 D CA 2.269 56.297 54.000 0.045 0.000 0.860 159 D CB -0.229 40.614 40.800 0.072 0.000 1.015 159 D HN -0.028 8.397 8.370 0.092 0.000 0.465 160 W N 0.118 121.417 121.300 -0.001 0.000 2.277 160 W HA -0.532 4.128 4.660 -0.001 0.000 0.327 160 W C 1.113 177.631 176.519 -0.001 0.000 1.284 160 W CA 2.764 60.109 57.345 -0.001 0.000 1.277 160 W CB -0.316 29.144 29.460 -0.000 0.000 1.141 160 W HN -0.696 7.783 8.180 0.305 -0.116 0.482 161 R N -0.261 119.769 120.500 -0.783 0.000 2.082 161 R HA -0.491 2.926 4.340 -1.539 0.000 0.228 161 R C 2.197 178.208 176.300 -0.482 0.000 1.140 161 R CA 3.351 58.917 56.100 -0.890 0.000 0.920 161 R CB -0.212 29.810 30.300 -0.462 0.000 0.828 161 R HN -0.025 7.890 8.270 -0.344 0.149 0.430 162 K N -0.734 119.512 120.400 -0.257 0.000 2.137 162 K HA -0.418 3.997 4.320 -0.147 -0.184 0.216 162 K C 2.775 179.275 176.600 -0.168 0.000 1.052 162 K CA 2.753 58.944 56.287 -0.161 0.000 0.939 162 K CB -1.232 31.215 32.500 -0.088 0.000 0.724 162 K HN -0.403 7.728 8.250 -0.198 0.000 0.465 163 N N -0.055 118.539 118.700 -0.178 0.000 2.025 163 N HA -0.245 4.445 4.740 -0.084 0.000 0.194 163 N C 1.983 177.376 175.510 -0.195 0.000 1.069 163 N CA 3.167 56.138 53.050 -0.132 0.000 0.855 163 N CB 0.231 38.686 38.487 -0.054 0.000 1.054 163 N HN -0.190 8.083 8.380 -0.178 0.000 0.427 164 I N -1.845 118.517 120.570 -0.347 0.000 2.091 164 I HA -0.491 3.571 4.170 -0.180 0.000 0.239 164 I C 1.884 177.824 176.117 -0.294 0.000 1.061 164 I CA 3.886 64.971 61.300 -0.359 0.000 1.317 164 I CB -0.681 36.903 38.000 -0.692 0.000 1.031 164 I HN -0.285 7.638 8.210 -0.479 0.000 0.401 165 E N 0.425 120.396 120.200 -0.381 0.000 2.149 165 E HA -0.531 3.683 4.350 -0.226 0.000 0.215 165 E C 1.729 178.236 176.600 -0.156 0.000 1.055 165 E CA 3.307 59.559 56.400 -0.247 0.000 0.870 165 E CB -0.642 28.915 29.700 -0.239 0.000 0.764 165 E HN 0.347 8.256 8.360 -0.564 0.113 0.463 166 E N -0.923 119.191 120.200 -0.143 0.000 2.008 166 E HA -0.224 4.074 4.350 -0.086 0.000 0.191 166 E C 2.169 178.720 176.600 -0.081 0.000 0.986 166 E CA 2.087 58.429 56.400 -0.096 0.000 0.807 166 E CB 0.237 29.888 29.700 -0.082 0.000 0.766 166 E HN -0.724 7.548 8.360 -0.166 -0.011 0.450 167 K N -1.401 118.951 120.400 -0.080 0.000 1.986 167 K HA -0.420 3.875 4.320 -0.042 0.000 0.230 167 K C 1.265 177.836 176.600 -0.048 0.000 1.048 167 K CA 2.751 59.006 56.287 -0.054 0.000 1.008 167 K CB -0.127 32.347 32.500 -0.044 0.000 0.737 167 K HN 0.105 8.202 8.250 -0.093 0.097 0.447 168 S N -3.442 112.225 115.700 -0.056 0.000 2.525 168 S HA -0.350 4.109 4.470 -0.017 0.000 0.282 168 S C 1.303 175.880 174.600 -0.038 0.000 1.324 168 S CA 2.445 60.622 58.200 -0.038 0.000 1.025 168 S CB 0.261 63.433 63.200 -0.047 0.000 0.820 168 S HN -0.490 7.690 8.310 -0.076 0.085 0.514 169 G N 3.142 111.930 108.800 -0.021 0.000 5.306 169 G HA2 -0.534 3.420 3.960 -0.010 0.000 0.318 169 G HA3 -0.534 3.408 3.960 -0.030 0.000 0.318 169 G C 0.931 175.815 174.900 -0.028 0.000 1.413 169 G CA 1.603 46.690 45.100 -0.022 0.000 0.981 169 G HN 0.413 8.698 8.290 -0.009 0.000 0.788 170 M N 3.606 123.181 119.600 -0.042 0.000 2.082 170 M HA -0.491 3.948 4.480 -0.068 0.000 0.258 170 M C 1.997 178.270 176.300 -0.045 0.000 1.071 170 M CA 4.086 59.353 55.300 -0.055 0.000 1.103 170 M CB -0.216 32.350 32.600 -0.057 0.000 1.307 170 M HN -0.446 7.801 8.290 -0.046 0.016 0.409 171 E N -2.497 117.684 120.200 -0.031 0.000 2.160 171 E HA -0.314 4.024 4.350 -0.019 0.000 0.195 171 E C 2.549 179.151 176.600 0.003 0.000 0.991 171 E CA 3.290 59.681 56.400 -0.015 0.000 0.810 171 E CB -0.746 28.948 29.700 -0.011 0.000 0.742 171 E HN 0.474 8.814 8.360 -0.033 0.000 0.466 172 G N -1.082 107.721 108.800 0.006 0.000 2.408 172 G HA2 -0.299 3.681 3.960 0.032 0.000 0.217 172 G HA3 -0.299 3.676 3.960 0.024 0.000 0.217 172 G C 1.806 176.737 174.900 0.053 0.000 1.150 172 G CA 1.688 46.804 45.100 0.027 0.000 0.776 172 G HN 0.129 8.295 8.290 -0.005 0.121 0.542 173 R N 1.119 121.636 120.500 0.029 0.000 2.073 173 R HA -0.152 4.281 4.340 0.156 0.000 0.229 173 R C 2.555 178.895 176.300 0.066 0.000 1.120 173 R CA 2.391 58.519 56.100 0.048 0.000 0.967 173 R CB -0.291 29.948 30.300 -0.101 0.000 0.862 173 R HN -0.063 8.102 8.270 -0.007 0.101 0.436 174 K N -0.195 120.200 120.400 -0.008 0.000 1.991 174 K HA -0.334 3.971 4.320 -0.026 0.000 0.212 174 K C 2.301 178.962 176.600 0.101 0.000 1.049 174 K CA 2.803 59.098 56.287 0.014 0.000 0.932 174 K CB -0.313 32.176 32.500 -0.017 0.000 0.717 174 K HN -0.023 8.209 8.250 -0.030 0.000 0.441 175 K N -2.731 117.714 120.400 0.075 0.000 2.103 175 K HA -0.213 4.146 4.320 0.065 0.000 0.207 175 K C 2.356 179.017 176.600 0.102 0.000 1.048 175 K CA 2.350 58.681 56.287 0.073 0.000 0.930 175 K CB -0.683 31.845 32.500 0.048 0.000 0.716 175 K HN -0.199 8.081 8.250 0.049 0.000 0.444 176 M N -1.092 118.591 119.600 0.139 0.000 2.374 176 M HA -0.282 4.246 4.480 0.081 0.000 0.264 176 M C 0.103 176.505 176.300 0.170 0.000 1.067 176 M CA 2.880 58.268 55.300 0.147 0.000 1.103 176 M CB 0.508 33.216 32.600 0.180 0.000 1.402 176 M HN -0.353 7.836 8.290 0.136 0.183 0.444 177 F N -2.944 117.006 119.950 -0.000 0.000 2.324 177 F HA -0.035 4.492 4.527 -0.000 0.000 0.260 177 F C -0.624 175.176 175.800 -0.000 0.000 1.073 177 F CA 1.487 59.486 58.000 -0.001 0.000 1.073 177 F CB 1.739 40.739 39.000 -0.001 0.000 1.114 177 F HN -0.505 7.866 8.300 0.398 0.168 0.588 178 E N -3.169 117.172 120.200 0.236 0.000 2.202 178 E HA -0.468 3.950 4.350 0.113 0.000 0.214 178 E C -1.321 175.327 176.600 0.080 0.000 1.303 178 E CA 0.038 56.510 56.400 0.119 0.000 0.714 178 E CB -2.387 27.358 29.700 0.076 0.000 1.130 178 E HN -0.395 8.136 8.360 0.285 0.000 0.356 179 A N -0.075 122.804 122.820 0.099 0.000 2.540 179 A HA -0.310 4.009 4.320 -0.001 0.000 0.268 179 A C 0.658 178.259 177.584 0.030 0.000 1.061 179 A CA 1.357 53.419 52.037 0.042 0.000 0.821 179 A CB -0.500 18.537 19.000 0.063 0.000 0.970 179 A HN -0.097 8.166 8.150 0.180 -0.004 0.524 180 G N 3.275 112.082 108.800 0.012 0.000 2.350 180 G HA2 -0.162 3.801 3.960 0.005 0.000 0.274 180 G HA3 -0.162 3.808 3.960 0.016 0.000 0.274 180 G C -1.921 172.982 174.900 0.007 0.000 1.621 180 G CA -0.750 44.356 45.100 0.010 0.000 0.935 180 G HN -0.218 8.072 8.290 -0.001 0.000 0.694 181 E N 2.199 122.400 120.200 0.002 0.000 2.301 181 E HA 0.130 4.480 4.350 0.001 0.000 0.275 181 E C 0.535 177.137 176.600 0.004 0.000 1.030 181 E CA -0.328 56.073 56.400 0.001 0.000 0.852 181 E CB 0.937 30.635 29.700 -0.003 0.000 1.060 181 E HN 0.097 8.457 8.360 0.000 0.000 0.401 182 S N 0.000 115.703 115.700 0.005 0.000 2.498 182 S HA 0.000 4.474 4.470 0.006 0.000 0.327 182 S CA 0.000 58.203 58.200 0.006 0.000 1.107 182 S CB 0.000 63.202 63.200 0.004 0.000 0.593 182 S HN 0.000 8.312 8.310 0.004 0.000 0.517