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 3efg_1_A DATA FIRST_RESID 8 DATA SEQUENCE RDQELEARLV ELETRLSFQE QALTELSEAL ADARLTGARN AELIRHLLED DATA SEQUENCE L 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.001 0.000 0.893 8 R CA 0.000 56.101 56.100 0.001 0.000 0.921 8 R CB 0.000 30.301 30.300 0.001 0.000 0.687 9 D N 0.680 121.081 120.400 0.001 0.000 2.400 9 D HA 0.071 4.710 4.640 -0.001 0.000 0.243 9 D C 1.258 177.559 176.300 0.002 0.000 1.184 9 D CA 0.363 54.364 54.000 0.002 0.000 0.853 9 D CB 0.222 41.022 40.800 0.001 0.000 0.944 9 D HN 0.673 nan 8.370 nan 0.000 0.501 10 Q N -0.165 119.637 119.800 0.002 0.000 2.541 10 Q HA -0.124 4.215 4.340 -0.001 0.000 0.215 10 Q C 1.731 177.732 176.000 0.003 0.000 0.977 10 Q CA 0.361 56.165 55.803 0.002 0.000 0.934 10 Q CB 0.131 28.870 28.738 0.002 0.000 0.988 10 Q HN 0.387 nan 8.270 nan 0.000 0.521 11 E N 1.198 121.399 120.200 0.003 0.000 2.097 11 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 11 E C 1.581 178.183 176.600 0.004 0.000 1.000 11 E CA 1.191 57.593 56.400 0.004 0.000 0.804 11 E CB -0.116 29.586 29.700 0.003 0.000 0.740 11 E HN 0.472 nan 8.360 nan 0.000 0.454 12 L N 0.365 121.590 121.223 0.003 0.000 2.083 12 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 12 L C 2.842 179.714 176.870 0.003 0.000 1.083 12 L CA 1.609 56.451 54.840 0.003 0.000 0.752 12 L CB -0.440 41.621 42.059 0.002 0.000 0.899 12 L HN 0.234 nan 8.230 nan 0.000 0.433 13 E N 0.271 120.472 120.200 0.002 0.000 2.107 13 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 13 E C 2.233 178.834 176.600 0.003 0.000 0.982 13 E CA 0.953 57.354 56.400 0.002 0.000 0.809 13 E CB 0.080 29.781 29.700 0.001 0.000 0.756 13 E HN 0.434 nan 8.360 nan 0.000 0.459 14 A N 1.514 124.337 122.820 0.004 0.000 1.877 14 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 14 A C 2.160 179.748 177.584 0.008 0.000 1.186 14 A CA 1.313 53.354 52.037 0.006 0.000 0.620 14 A CB -0.433 18.571 19.000 0.007 0.000 0.822 14 A HN 0.158 nan 8.150 nan 0.000 0.443 15 R N -0.640 119.864 120.500 0.008 0.000 2.081 15 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 15 R C 2.116 178.421 176.300 0.009 0.000 1.131 15 R CA 1.377 57.483 56.100 0.009 0.000 0.960 15 R CB -0.663 29.642 30.300 0.008 0.000 0.856 15 R HN 0.516 nan 8.270 nan 0.000 0.436 16 L N 0.404 121.630 121.223 0.006 0.000 2.042 16 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 16 L C 2.482 179.354 176.870 0.003 0.000 1.076 16 L CA 1.182 56.024 54.840 0.003 0.000 0.749 16 L CB -0.441 41.619 42.059 0.001 0.000 0.893 16 L HN 0.037 nan 8.230 nan 0.000 0.432 17 V N -0.286 119.630 119.914 0.003 0.000 2.343 17 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 17 V C 2.330 178.429 176.094 0.008 0.000 1.051 17 V CA 1.834 64.135 62.300 0.002 0.000 1.036 17 V CB -0.426 31.398 31.823 0.002 0.000 0.654 17 V HN 0.463 nan 8.190 nan 0.000 0.451 18 E N -0.045 120.165 120.200 0.016 0.000 2.077 18 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 18 E C 2.216 178.836 176.600 0.033 0.000 0.989 18 E CA 1.352 57.770 56.400 0.029 0.000 0.800 18 E CB -0.187 29.529 29.700 0.028 0.000 0.746 18 E HN 0.510 nan 8.360 nan 0.000 0.452 19 L N 0.526 121.762 121.223 0.022 0.000 2.056 19 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 19 L C 2.672 179.551 176.870 0.014 0.000 1.078 19 L CA 1.350 56.203 54.840 0.022 0.000 0.749 19 L CB -0.475 41.592 42.059 0.014 0.000 0.901 19 L HN 0.151 nan 8.230 nan 0.000 0.433 20 E N 0.425 120.625 120.200 0.001 0.000 2.085 20 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 20 E C 1.907 178.485 176.600 -0.036 0.000 0.994 20 E CA 2.281 58.670 56.400 -0.018 0.000 0.801 20 E CB -0.161 29.525 29.700 -0.024 0.000 0.743 20 E HN 0.295 nan 8.360 nan 0.000 0.453 21 T N 0.164 114.703 114.554 -0.026 0.000 2.708 21 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 21 T C 1.884 176.590 174.700 0.011 0.000 1.037 21 T CA 1.515 63.582 62.100 -0.056 0.000 1.146 21 T CB -0.290 68.591 68.868 0.021 0.000 0.865 21 T HN 0.185 nan 8.240 nan 0.000 0.435 22 R N 0.153 120.720 120.500 0.112 0.000 2.083 22 R HA -0.049 4.291 4.340 -0.001 0.000 0.237 22 R C 2.356 178.730 176.300 0.123 0.000 1.137 22 R CA 1.112 57.318 56.100 0.176 0.000 0.951 22 R CB -0.591 29.772 30.300 0.106 0.000 0.851 22 R HN 0.193 nan 8.270 nan 0.000 0.434 23 L N 0.477 121.729 121.223 0.047 0.000 2.083 23 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 23 L C 2.001 178.872 176.870 0.001 0.000 1.083 23 L CA 1.712 56.567 54.840 0.025 0.000 0.752 23 L CB -0.460 41.602 42.059 0.005 0.000 0.899 23 L HN 0.035 nan 8.230 nan 0.000 0.433 24 S N -0.966 114.693 115.700 -0.068 0.000 2.356 24 S HA -0.146 4.323 4.470 -0.001 0.000 0.223 24 S C 1.773 176.294 174.600 -0.132 0.000 1.032 24 S CA 1.428 59.537 58.200 -0.153 0.000 1.005 24 S CB -0.434 62.589 63.200 -0.294 0.000 0.867 24 S HN 0.408 nan 8.310 nan 0.000 0.449 25 F N 2.145 122.096 119.950 0.000 0.000 2.126 25 F HA -0.111 4.416 4.527 0.000 0.000 0.299 25 F C 2.711 178.511 175.800 0.000 0.000 1.096 25 F CA 0.893 58.894 58.000 0.000 0.000 1.255 25 F CB -0.769 38.231 39.000 0.000 0.000 0.997 25 F HN 0.142 nan 8.300 nan 0.000 0.479 26 Q N 0.529 120.440 119.800 0.185 0.000 2.061 26 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 26 Q C 2.182 178.223 176.000 0.067 0.000 0.984 26 Q CA 1.659 57.524 55.803 0.103 0.000 0.846 26 Q CB -0.719 28.061 28.738 0.071 0.000 0.902 26 Q HN 0.538 nan 8.270 nan 0.000 0.421 27 E N 0.637 120.864 120.200 0.045 0.000 2.058 27 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 27 E C 2.178 178.796 176.600 0.030 0.000 0.997 27 E CA 1.160 57.575 56.400 0.024 0.000 0.801 27 E CB -0.059 29.642 29.700 0.001 0.000 0.746 27 E HN 0.438 nan 8.360 nan 0.000 0.450 28 Q N 0.195 120.020 119.800 0.042 0.000 2.050 28 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 28 Q C 2.267 178.302 176.000 0.059 0.000 0.980 28 Q CA 1.405 57.239 55.803 0.051 0.000 0.840 28 Q CB -0.223 28.560 28.738 0.075 0.000 0.898 28 Q HN 0.249 nan 8.270 nan 0.000 0.424 29 A N 0.932 123.798 122.820 0.077 0.000 1.883 29 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 29 A C 2.084 179.690 177.584 0.038 0.000 1.186 29 A CA 1.187 53.258 52.037 0.057 0.000 0.624 29 A CB -0.805 18.231 19.000 0.059 0.000 0.822 29 A HN 0.336 nan 8.150 nan 0.000 0.444 30 L N -0.739 120.505 121.223 0.035 0.000 2.012 30 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 30 L C 2.859 179.740 176.870 0.019 0.000 1.073 30 L CA 2.000 56.854 54.840 0.024 0.000 0.748 30 L CB -0.600 41.471 42.059 0.021 0.000 0.891 30 L HN 0.414 nan 8.230 nan 0.000 0.431 31 T N -0.824 113.742 114.554 0.020 0.000 2.720 31 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 31 T C 1.641 176.350 174.700 0.016 0.000 1.037 31 T CA 1.710 63.819 62.100 0.015 0.000 1.144 31 T CB -0.229 68.648 68.868 0.014 0.000 0.864 31 T HN 0.418 nan 8.240 nan 0.000 0.444 32 E N 0.610 120.822 120.200 0.020 0.000 2.106 32 E HA -0.019 4.330 4.350 -0.001 0.000 0.192 32 E C 2.215 178.824 176.600 0.014 0.000 0.984 32 E CA 0.773 57.184 56.400 0.018 0.000 0.806 32 E CB -0.244 29.470 29.700 0.023 0.000 0.750 32 E HN 0.415 nan 8.360 nan 0.000 0.458 33 L N 0.583 121.815 121.223 0.015 0.000 2.109 33 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 33 L C 2.450 179.326 176.870 0.010 0.000 1.086 33 L CA 0.712 55.559 54.840 0.012 0.000 0.760 33 L CB -0.265 41.802 42.059 0.012 0.000 0.910 33 L HN 0.075 nan 8.230 nan 0.000 0.437 34 S N -0.319 115.387 115.700 0.010 0.000 2.359 34 S HA -0.225 4.245 4.470 -0.001 0.000 0.224 34 S C 1.886 176.490 174.600 0.007 0.000 1.035 34 S CA 1.549 59.754 58.200 0.008 0.000 1.018 34 S CB -0.308 62.897 63.200 0.008 0.000 0.876 34 S HN 0.477 nan 8.310 nan 0.000 0.448 35 E N 2.230 122.434 120.200 0.008 0.000 2.058 35 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 35 E C 2.114 178.718 176.600 0.006 0.000 0.997 35 E CA 1.536 57.940 56.400 0.007 0.000 0.801 35 E CB -0.415 29.290 29.700 0.008 0.000 0.746 35 E HN 0.429 nan 8.360 nan 0.000 0.450 36 A N 1.231 124.055 122.820 0.007 0.000 1.930 36 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 36 A C 2.259 179.847 177.584 0.005 0.000 1.175 36 A CA 1.372 53.413 52.037 0.006 0.000 0.627 36 A CB -0.616 18.387 19.000 0.007 0.000 0.815 36 A HN 0.362 nan 8.150 nan 0.000 0.443 37 L N -0.220 121.006 121.223 0.006 0.000 2.027 37 L HA 0.028 4.367 4.340 -0.001 0.000 0.206 37 L C 2.650 179.522 176.870 0.005 0.000 1.074 37 L CA 2.085 56.928 54.840 0.005 0.000 0.745 37 L CB -0.913 41.149 42.059 0.005 0.000 0.898 37 L HN 0.326 nan 8.230 nan 0.000 0.433 38 A N -0.488 122.335 122.820 0.005 0.000 1.917 38 A HA -0.353 3.967 4.320 -0.001 0.000 0.219 38 A C 2.093 179.679 177.584 0.004 0.000 1.182 38 A CA 2.255 54.294 52.037 0.004 0.000 0.633 38 A CB -1.197 17.806 19.000 0.004 0.000 0.819 38 A HN 0.656 nan 8.150 nan 0.000 0.448 39 D N -0.746 119.657 120.400 0.004 0.000 2.117 39 D HA 0.033 4.673 4.640 -0.001 0.000 0.198 39 D C 1.982 178.285 176.300 0.004 0.000 0.982 39 D CA 1.533 55.535 54.000 0.004 0.000 0.828 39 D CB -0.197 40.606 40.800 0.004 0.000 0.967 39 D HN 0.346 nan 8.370 nan 0.000 0.464 40 A N 0.426 123.248 122.820 0.004 0.000 1.902 40 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 40 A C 2.269 179.855 177.584 0.004 0.000 1.181 40 A CA 1.361 53.400 52.037 0.004 0.000 0.623 40 A CB -0.582 18.420 19.000 0.004 0.000 0.818 40 A HN 0.201 nan 8.150 nan 0.000 0.443 41 R N -0.535 119.967 120.500 0.004 0.000 2.103 41 R HA -0.114 4.225 4.340 -0.001 0.000 0.242 41 R C 2.041 178.343 176.300 0.004 0.000 1.142 41 R CA 1.647 57.749 56.100 0.004 0.000 0.960 41 R CB -0.554 29.748 30.300 0.004 0.000 0.858 41 R HN 0.521 nan 8.270 nan 0.000 0.439 42 L N -0.375 120.850 121.223 0.004 0.000 2.056 42 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 42 L C 2.338 179.210 176.870 0.004 0.000 1.078 42 L CA 1.283 56.125 54.840 0.003 0.000 0.749 42 L CB -0.588 41.473 42.059 0.003 0.000 0.901 42 L HN 0.230 nan 8.230 nan 0.000 0.433 43 T N -0.233 114.323 114.554 0.004 0.000 2.746 43 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 43 T C 1.841 176.544 174.700 0.005 0.000 1.039 43 T CA 1.404 63.507 62.100 0.004 0.000 1.142 43 T CB -0.544 68.326 68.868 0.004 0.000 0.866 43 T HN 0.567 nan 8.240 nan 0.000 0.444 44 G N 1.136 109.939 108.800 0.005 0.000 2.446 44 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.217 44 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.217 44 G C 1.829 176.733 174.900 0.007 0.000 1.168 44 G CA 1.020 46.124 45.100 0.006 0.000 0.771 44 G HN 0.586 nan 8.290 nan 0.000 0.551 45 A N 0.696 123.519 122.820 0.006 0.000 1.877 45 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 45 A C 2.326 179.915 177.584 0.008 0.000 1.186 45 A CA 1.989 54.030 52.037 0.007 0.000 0.620 45 A CB -0.524 18.479 19.000 0.005 0.000 0.822 45 A HN 0.383 nan 8.150 nan 0.000 0.443 46 R N -0.272 120.232 120.500 0.007 0.000 2.080 46 R HA -0.191 4.148 4.340 -0.001 0.000 0.236 46 R C 1.932 178.239 176.300 0.012 0.000 1.137 46 R CA 1.983 58.087 56.100 0.007 0.000 0.943 46 R CB -0.372 29.931 30.300 0.005 0.000 0.846 46 R HN 0.520 nan 8.270 nan 0.000 0.431 47 N N 0.530 119.237 118.700 0.011 0.000 2.069 47 N HA -0.182 4.557 4.740 -0.001 0.000 0.191 47 N C 1.609 177.129 175.510 0.017 0.000 1.031 47 N CA 1.730 54.788 53.050 0.014 0.000 0.852 47 N CB -0.568 37.925 38.487 0.011 0.000 1.018 47 N HN 0.387 nan 8.380 nan 0.000 0.423 48 A N 0.784 123.613 122.820 0.015 0.000 1.883 48 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 48 A C 2.243 179.841 177.584 0.023 0.000 1.186 48 A CA 1.787 53.834 52.037 0.016 0.000 0.624 48 A CB -0.577 18.430 19.000 0.012 0.000 0.822 48 A HN 0.247 nan 8.150 nan 0.000 0.444 49 E N 0.049 120.263 120.200 0.024 0.000 2.072 49 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 49 E C 1.900 178.531 176.600 0.053 0.000 0.985 49 E CA 0.965 57.384 56.400 0.032 0.000 0.801 49 E CB -0.385 29.327 29.700 0.021 0.000 0.750 49 E HN 0.604 nan 8.360 nan 0.000 0.452 50 L N -0.085 121.166 121.223 0.046 0.000 2.012 50 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 50 L C 2.451 179.374 176.870 0.088 0.000 1.073 50 L CA 1.170 56.051 54.840 0.068 0.000 0.748 50 L CB -0.452 41.634 42.059 0.044 0.000 0.891 50 L HN 0.190 nan 8.230 nan 0.000 0.431 51 I N -0.637 119.964 120.570 0.052 0.000 2.179 51 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 51 I C 2.791 178.925 176.117 0.029 0.000 1.088 51 I CA 1.237 62.557 61.300 0.034 0.000 1.357 51 I CB -0.338 37.673 38.000 0.019 0.000 1.051 51 I HN 0.172 nan 8.210 nan 0.000 0.409 52 R N -0.400 120.124 120.500 0.039 0.000 2.103 52 R HA -0.255 4.084 4.340 -0.001 0.000 0.242 52 R C 2.429 178.752 176.300 0.039 0.000 1.142 52 R CA 1.784 57.904 56.100 0.032 0.000 0.960 52 R CB -0.799 29.525 30.300 0.040 0.000 0.858 52 R HN 0.557 nan 8.270 nan 0.000 0.439 53 H N 1.102 120.173 119.070 0.000 0.000 2.321 53 H HA -0.081 4.474 4.556 -0.001 0.000 0.300 53 H C 2.088 177.416 175.328 0.000 0.000 1.087 53 H CA 1.584 57.633 56.048 0.000 0.000 1.319 53 H CB -0.004 29.759 29.762 0.000 0.000 1.379 53 H HN 0.138 nan 8.280 nan 0.000 0.501 54 L N 0.542 121.661 121.223 -0.174 0.000 2.079 54 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 54 L C 2.987 179.742 176.870 -0.193 0.000 1.081 54 L CA 0.755 55.477 54.840 -0.197 0.000 0.752 54 L CB -0.432 41.606 42.059 -0.035 0.000 0.896 54 L HN 0.267 nan 8.230 nan 0.000 0.433 55 L N -0.494 120.656 121.223 -0.123 0.000 2.042 55 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 55 L C 2.625 179.428 176.870 -0.111 0.000 1.076 55 L CA 1.390 56.178 54.840 -0.086 0.000 0.749 55 L CB -0.436 41.595 42.059 -0.047 0.000 0.893 55 L HN 0.323 nan 8.230 nan 0.000 0.432 56 E N -0.163 119.943 120.200 -0.156 0.000 2.046 56 E HA -0.206 4.144 4.350 -0.001 0.000 0.190 56 E C 1.343 177.844 176.600 -0.166 0.000 0.982 56 E CA 1.173 57.492 56.400 -0.136 0.000 0.800 56 E CB -0.122 29.517 29.700 -0.102 0.000 0.756 56 E HN 0.417 nan 8.360 nan 0.000 0.449 57 D N 0.191 120.406 120.400 -0.308 0.000 2.392 57 D HA 0.042 4.681 4.640 -0.001 0.000 0.228 57 D C 0.122 176.351 176.300 -0.119 0.000 1.003 57 D CA 0.668 54.539 54.000 -0.215 0.000 0.917 57 D CB 0.103 40.729 40.800 -0.291 0.000 0.890 57 D HN 0.020 nan 8.370 nan 0.000 0.532 58 L N 0.000 121.158 121.223 -0.108 0.000 2.949 58 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 58 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 58 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 58 L HN 0.000 nan 8.230 nan 0.000 0.502