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 1erd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPMTcEQAMA ScEHTMcGYc QGPLYMTcIG ITTDPEcGLP 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 D HA 0.000 4.855 4.640 0.359 0.000 0.175 1 D C 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 54.106 54.000 0.176 0.000 0.868 1 D CB 0.000 40.897 40.800 0.162 0.000 0.688 2 P HA 0.042 4.379 4.420 -0.139 0.000 0.271 2 P C -1.008 175.979 177.300 -0.521 0.000 1.233 2 P CA -0.055 62.944 63.100 -0.168 0.000 0.764 2 P CB 0.197 31.868 31.700 -0.049 0.000 0.825 3 M N -0.180 119.148 119.600 -0.454 0.000 7.305 3 M HA -0.310 3.989 4.480 -0.302 0.000 0.157 3 M C -2.251 173.634 176.300 -0.692 0.000 0.492 3 M CA 0.555 55.545 55.300 -0.516 0.000 1.310 3 M CB -0.126 32.207 32.600 -0.446 0.000 0.431 3 M HN -0.038 8.086 8.290 -0.277 0.000 0.190 4 T N -4.778 109.561 114.554 -0.358 0.000 2.912 4 T HA 0.322 4.574 4.350 -0.164 0.000 0.280 4 T C 1.070 175.738 174.700 -0.055 0.000 0.989 4 T CA -0.630 61.361 62.100 -0.183 0.000 0.995 4 T CB 2.843 71.665 68.868 -0.076 0.000 1.077 4 T HN -0.160 7.932 8.240 -0.248 0.000 0.531 5 c N 3.080 121.739 118.600 0.098 0.000 2.391 5 c HA -0.350 4.344 4.570 0.207 0.000 0.276 5 c C 1.850 175.983 174.090 0.072 0.000 1.217 5 c CA 3.581 59.988 56.329 0.130 0.000 1.766 5 c CB -1.144 41.428 42.510 0.104 0.000 2.046 5 c HN 0.692 8.984 8.230 0.104 0.000 0.475 6 E N -0.359 119.860 120.200 0.032 0.000 2.017 6 E HA -0.407 3.963 4.350 0.033 0.000 0.193 6 E C 2.479 179.085 176.600 0.010 0.000 0.997 6 E CA 3.301 59.713 56.400 0.020 0.000 0.804 6 E CB -0.462 29.241 29.700 0.005 0.000 0.757 6 E HN -0.451 7.911 8.360 0.020 0.010 0.448 7 Q N -1.444 118.341 119.800 -0.024 0.000 2.152 7 Q HA -0.365 3.958 4.340 -0.028 0.000 0.206 7 Q C 2.749 178.742 176.000 -0.012 0.000 0.985 7 Q CA 2.463 58.241 55.803 -0.042 0.000 0.863 7 Q CB -0.905 27.771 28.738 -0.102 0.000 0.904 7 Q HN -0.025 8.220 8.270 -0.041 0.000 0.422 8 A N 0.351 123.186 122.820 0.025 0.000 1.892 8 A HA -0.287 4.074 4.320 0.069 0.000 0.218 8 A C 1.788 179.412 177.584 0.068 0.000 1.188 8 A CA 3.048 55.132 52.037 0.079 0.000 0.631 8 A CB -0.640 18.457 19.000 0.161 0.000 0.822 8 A HN 0.357 8.515 8.150 0.022 0.006 0.447 9 M N -1.418 118.221 119.600 0.065 0.000 2.065 9 M HA -0.441 4.083 4.480 0.073 0.000 0.259 9 M C 3.006 179.330 176.300 0.041 0.000 1.069 9 M CA 3.583 58.918 55.300 0.059 0.000 1.110 9 M CB -0.154 32.477 32.600 0.052 0.000 1.328 9 M HN -0.359 7.875 8.290 0.062 0.093 0.405 10 A N -2.023 120.812 122.820 0.026 0.000 2.019 10 A HA -0.238 4.092 4.320 0.016 0.000 0.219 10 A C 1.038 178.630 177.584 0.013 0.000 1.164 10 A CA 2.295 54.340 52.037 0.014 0.000 0.644 10 A CB -0.545 18.456 19.000 0.003 0.000 0.805 10 A HN 0.392 8.444 8.150 0.024 0.112 0.449 11 S N -3.495 112.214 115.700 0.014 0.000 2.496 11 S HA -0.043 4.431 4.470 0.007 0.000 0.224 11 S C 0.341 174.956 174.600 0.025 0.000 0.996 11 S CA 0.583 58.791 58.200 0.013 0.000 0.927 11 S CB 1.326 64.529 63.200 0.006 0.000 0.774 11 S HN -0.163 8.019 8.310 0.018 0.140 0.524 12 c N 0.638 119.261 118.600 0.038 0.000 4.741 12 c HA -0.343 4.316 4.570 0.060 -0.053 0.252 12 c C -1.013 173.117 174.090 0.067 0.000 1.314 12 c CA 1.408 57.769 56.329 0.053 0.000 1.567 12 c CB -1.914 40.623 42.510 0.044 0.000 1.662 12 c HN 0.024 8.107 8.230 0.041 0.171 0.684 13 E N 1.124 121.354 120.200 0.049 0.000 1.932 13 E HA 0.147 4.500 4.350 0.004 0.000 0.259 13 E C 0.336 176.946 176.600 0.017 0.000 1.099 13 E CA -1.837 54.572 56.400 0.016 0.000 0.970 13 E CB -1.914 27.785 29.700 -0.002 0.000 1.143 13 E HN -0.486 7.860 8.360 0.045 0.041 0.441 14 H N 4.418 123.527 119.070 0.065 0.000 2.431 14 H HA -0.361 4.258 4.556 0.104 0.000 0.297 14 H C 1.484 176.869 175.328 0.094 0.000 1.115 14 H CA 3.631 59.731 56.048 0.087 0.000 1.277 14 H CB -0.220 29.586 29.762 0.074 0.000 1.372 14 H HN -0.221 8.121 8.280 0.164 0.036 0.516 15 T N -1.196 112.911 114.554 -0.744 0.000 2.788 15 T HA -0.300 3.704 4.350 -0.576 0.000 0.268 15 T C 1.009 175.605 174.700 -0.174 0.000 1.044 15 T CA 3.003 64.787 62.100 -0.527 0.000 1.139 15 T CB -0.730 67.888 68.868 -0.416 0.000 0.867 15 T HN 0.224 8.039 8.240 -0.662 0.029 0.454 16 M N 0.898 120.448 119.600 -0.082 0.000 2.633 16 M HA 0.134 4.598 4.480 -0.027 0.000 0.226 16 M C 0.772 177.098 176.300 0.043 0.000 1.137 16 M CA -0.917 54.394 55.300 0.019 0.000 1.020 16 M CB -0.964 31.709 32.600 0.122 0.000 1.675 16 M HN -0.415 7.702 8.290 -0.089 0.119 0.500 17 c N 0.667 119.275 118.600 0.014 0.000 2.409 17 c HA -0.288 4.339 4.570 0.094 0.000 0.288 17 c C 2.150 176.106 174.090 -0.223 0.000 1.395 17 c CA 3.567 59.907 56.329 0.018 0.000 1.792 17 c CB -1.641 40.993 42.510 0.206 0.000 1.847 17 c HN 0.031 8.069 8.230 0.018 0.203 0.534 18 G N 0.061 108.646 108.800 -0.357 0.000 2.550 18 G HA2 -0.351 3.264 3.960 -0.575 0.000 0.222 18 G HA3 -0.351 3.304 3.960 -0.508 0.000 0.222 18 G C 0.788 175.356 174.900 -0.554 0.000 1.113 18 G CA 2.244 47.036 45.100 -0.512 0.000 0.748 18 G HN -0.100 7.960 8.290 -0.259 0.075 0.585 19 Y N 0.596 120.827 120.300 -0.115 0.000 2.181 19 Y HA -0.176 4.333 4.550 -0.068 0.000 0.288 19 Y C 1.295 177.157 175.900 -0.064 0.000 1.146 19 Y CA 1.879 59.935 58.100 -0.073 0.000 1.164 19 Y CB 0.013 38.447 38.460 -0.045 0.000 0.982 19 Y HN -0.581 7.459 8.280 -0.353 0.028 0.515 20 c N -2.172 116.439 118.600 0.019 0.000 2.580 20 c HA 0.057 4.659 4.570 0.054 0.000 0.371 20 c C -1.804 172.259 174.090 -0.045 0.000 1.308 20 c CA -0.060 56.286 56.329 0.028 0.000 2.428 20 c CB 0.555 43.118 42.510 0.089 0.000 2.529 20 c HN -0.199 7.926 8.230 0.001 0.105 0.657 21 Q N -0.571 119.248 119.800 0.032 0.000 2.501 21 Q HA 0.053 4.401 4.340 0.013 0.000 0.288 21 Q C 0.520 176.603 176.000 0.137 0.000 1.051 21 Q CA -1.153 54.679 55.803 0.049 0.000 0.788 21 Q CB 2.571 31.311 28.738 0.004 0.000 1.469 21 Q HN -0.119 8.187 8.270 0.061 0.000 0.416 22 G N 2.091 110.995 108.800 0.174 0.000 2.690 22 G HA2 -0.354 3.683 3.960 0.128 0.000 0.334 22 G HA3 -0.354 3.656 3.960 0.084 0.000 0.334 22 G C -0.967 173.999 174.900 0.110 0.000 1.250 22 G CA 1.757 46.933 45.100 0.126 0.000 0.994 22 G HN 0.441 8.846 8.290 0.191 0.000 0.549 23 P HA -0.186 4.253 4.420 0.031 0.000 0.216 23 P C 1.136 178.478 177.300 0.070 0.000 1.153 23 P CA 2.532 65.662 63.100 0.050 0.000 0.848 23 P CB 0.050 31.771 31.700 0.036 0.000 0.787 24 L N -3.131 118.145 121.223 0.090 0.000 2.141 24 L HA -0.324 4.064 4.340 0.081 0.000 0.209 24 L C 1.803 178.774 176.870 0.167 0.000 1.094 24 L CA 2.379 57.279 54.840 0.101 0.000 0.763 24 L CB -0.494 41.614 42.059 0.081 0.000 0.908 24 L HN -0.249 8.030 8.230 0.082 0.000 0.437 25 Y N 1.819 122.133 120.300 0.023 0.000 2.070 25 Y HA -0.332 4.237 4.550 0.033 0.000 0.280 25 Y C 2.063 177.979 175.900 0.027 0.000 1.148 25 Y CA 1.820 59.935 58.100 0.025 0.000 1.125 25 Y CB -0.625 37.844 38.460 0.015 0.000 0.975 25 Y HN -0.370 7.815 8.280 0.245 0.242 0.492 26 M N -3.508 116.114 119.600 0.037 0.000 2.460 26 M HA -0.302 4.061 4.480 -0.195 0.000 0.263 26 M C 2.361 178.659 176.300 -0.003 0.000 1.071 26 M CA 1.556 56.802 55.300 -0.091 0.000 1.096 26 M CB -1.041 31.480 32.600 -0.131 0.000 1.408 26 M HN -0.040 8.289 8.290 0.065 0.000 0.463 27 T N 3.499 118.082 114.554 0.048 0.000 2.698 27 T HA -0.249 4.116 4.350 0.026 0.000 0.260 27 T C 1.404 176.144 174.700 0.067 0.000 1.044 27 T CA 5.301 67.429 62.100 0.047 0.000 1.149 27 T CB -0.154 68.743 68.868 0.049 0.000 0.864 27 T HN 0.321 8.395 8.240 0.069 0.207 0.419 28 c N 1.286 119.950 118.600 0.107 0.000 2.403 28 c HA -0.371 4.256 4.570 0.095 0.000 0.277 28 c C 2.254 176.423 174.090 0.131 0.000 1.248 28 c CA 2.836 59.239 56.329 0.124 0.000 1.762 28 c CB -2.130 40.472 42.510 0.153 0.000 2.014 28 c HN 0.320 8.513 8.230 0.129 0.114 0.486 29 I N 3.088 123.739 120.570 0.134 0.000 2.076 29 I HA -0.287 3.979 4.170 0.159 0.000 0.237 29 I C 2.766 178.906 176.117 0.037 0.000 1.059 29 I CA 2.079 63.432 61.300 0.089 0.000 1.317 29 I CB -1.333 36.662 38.000 -0.010 0.000 1.037 29 I HN 0.450 8.646 8.210 0.138 0.097 0.398 30 G N -1.278 107.529 108.800 0.011 0.000 2.499 30 G HA2 -0.325 3.625 3.960 -0.016 0.000 0.221 30 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.221 30 G C 0.475 175.384 174.900 0.016 0.000 1.109 30 G CA 2.071 47.172 45.100 0.001 0.000 0.749 30 G HN 0.008 8.193 8.290 0.006 0.108 0.568 31 I N 0.146 120.737 120.570 0.036 0.000 2.368 31 I HA -0.076 4.110 4.170 0.028 0.000 0.238 31 I C 2.084 178.230 176.117 0.049 0.000 1.076 31 I CA 2.729 64.052 61.300 0.039 0.000 1.397 31 I CB 0.746 38.772 38.000 0.044 0.000 1.141 31 I HN -0.499 7.585 8.210 0.048 0.155 0.430 32 T N 0.087 114.687 114.554 0.076 0.000 2.652 32 T HA -0.329 4.070 4.350 0.081 0.000 0.267 32 T C 1.623 176.378 174.700 0.092 0.000 1.039 32 T CA 3.096 65.257 62.100 0.100 0.000 1.153 32 T CB -0.015 68.949 68.868 0.159 0.000 0.863 32 T HN 0.335 8.627 8.240 0.087 0.000 0.428 33 T N -2.275 112.318 114.554 0.066 0.000 3.163 33 T HA -0.154 4.212 4.350 0.027 0.000 0.260 33 T C -0.110 174.589 174.700 -0.001 0.000 1.156 33 T CA 0.488 62.591 62.100 0.004 0.000 1.072 33 T CB 0.118 68.925 68.868 -0.102 0.000 0.937 33 T HN -0.185 7.989 8.240 0.066 0.106 0.528 34 D N 4.079 124.487 120.400 0.013 0.000 2.458 34 D HA 0.045 4.683 4.640 -0.003 0.000 0.243 34 D C 0.626 176.932 176.300 0.010 0.000 1.146 34 D CA -0.781 53.223 54.000 0.007 0.000 0.877 34 D CB 1.799 42.606 40.800 0.011 0.000 1.176 34 D HN -0.485 7.686 8.370 0.027 0.216 0.461 35 P HA -0.143 4.282 4.420 0.008 0.000 0.216 35 P C 0.156 177.462 177.300 0.010 0.000 1.153 35 P CA 1.657 64.761 63.100 0.006 0.000 0.858 35 P CB 0.231 31.931 31.700 0.001 0.000 0.789 36 E N -3.243 116.962 120.200 0.009 0.000 2.335 36 E HA 0.117 4.473 4.350 0.009 0.000 0.191 36 E C -0.545 176.063 176.600 0.013 0.000 1.077 36 E CA -1.214 55.192 56.400 0.010 0.000 1.010 36 E CB -0.667 29.037 29.700 0.007 0.000 1.141 36 E HN 0.029 8.689 8.360 0.007 -0.296 0.452 37 c N 1.863 120.474 118.600 0.018 0.000 2.625 37 c HA -0.236 4.347 4.570 0.022 0.000 0.398 37 c C 1.432 175.534 174.090 0.020 0.000 1.405 37 c CA 2.224 58.567 56.329 0.023 0.000 1.398 37 c CB -2.558 39.972 42.510 0.032 0.000 2.318 37 c HN -0.011 8.039 8.230 0.018 0.191 0.623 38 G N 7.524 116.334 108.800 0.016 0.000 2.225 38 G HA2 -0.412 3.555 3.960 0.012 0.000 0.267 38 G HA3 -0.412 3.557 3.960 0.014 0.000 0.267 38 G C -1.017 173.889 174.900 0.011 0.000 1.024 38 G CA 0.093 45.201 45.100 0.013 0.000 0.784 38 G HN 0.382 8.681 8.290 0.016 0.000 0.507 39 L N 0.940 122.169 121.223 0.011 0.000 2.260 39 L HA 0.304 4.649 4.340 0.009 0.000 0.289 39 L C -1.445 175.429 176.870 0.007 0.000 1.057 39 L CA -2.643 52.202 54.840 0.009 0.000 0.811 39 L CB 0.898 42.962 42.059 0.009 0.000 1.184 39 L HN -0.263 7.842 8.230 0.012 0.132 0.429 40 P HA 0.000 4.423 4.420 0.005 0.000 0.216 40 P CA 0.000 63.103 63.100 0.005 0.000 0.800 40 P CB 0.000 31.703 31.700 0.005 0.000 0.726