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 1tu3_1_G DATA FIRST_RESID 802 DATA SEQUENCE NKAQRLQTEL DVSEQVQRDF VKLSQTLQVQ LERIRQADSL ERIRAILNDT DATA SEQUENCE K 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 802 N HA 0.000 nan 4.740 nan 0.000 0.220 802 N C 0.000 175.511 175.510 0.001 0.000 1.280 802 N CA 0.000 53.051 53.050 0.001 0.000 0.885 802 N CB 0.000 38.488 38.487 0.001 0.000 1.341 803 K N 1.187 121.587 120.400 0.001 0.000 1.991 803 K HA 0.276 4.596 4.320 0.000 0.000 0.208 803 K C 1.437 178.038 176.600 0.001 0.000 1.038 803 K CA 1.319 57.607 56.287 0.001 0.000 0.943 803 K CB -0.187 32.314 32.500 0.001 0.000 0.736 803 K HN 0.109 nan 8.250 nan 0.000 0.440 804 A N 1.231 124.052 122.820 0.001 0.000 2.239 804 A HA -0.074 4.246 4.320 0.000 0.000 0.209 804 A C 1.650 179.235 177.584 0.002 0.000 1.171 804 A CA 0.660 52.698 52.037 0.002 0.000 0.768 804 A CB -0.290 18.711 19.000 0.002 0.000 0.790 804 A HN 0.474 nan 8.150 nan 0.000 0.478 805 Q N -0.290 119.512 119.800 0.002 0.000 1.940 805 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 805 Q C 1.847 177.848 176.000 0.003 0.000 0.977 805 Q CA 0.838 56.642 55.803 0.002 0.000 0.841 805 Q CB -0.244 28.496 28.738 0.002 0.000 0.901 805 Q HN 0.580 nan 8.270 nan 0.000 0.446 806 R N 0.692 121.193 120.500 0.003 0.000 2.303 806 R HA -0.103 4.237 4.340 0.000 0.000 0.225 806 R C 2.106 178.408 176.300 0.004 0.000 1.114 806 R CA 0.625 56.727 56.100 0.003 0.000 1.007 806 R CB -0.306 29.996 30.300 0.003 0.000 0.861 806 R HN 0.265 nan 8.270 nan 0.000 0.471 807 L N 0.226 121.450 121.223 0.003 0.000 2.249 807 L HA -0.064 4.276 4.340 0.000 0.000 0.207 807 L C 2.343 179.215 176.870 0.004 0.000 1.090 807 L CA 0.827 55.669 54.840 0.003 0.000 0.802 807 L CB 0.035 42.095 42.059 0.002 0.000 0.947 807 L HN 0.077 nan 8.230 nan 0.000 0.453 808 Q N -0.324 119.478 119.800 0.004 0.000 2.079 808 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 808 Q C 2.230 178.234 176.000 0.006 0.000 0.974 808 Q CA 2.219 58.025 55.803 0.004 0.000 0.840 808 Q CB -0.347 28.393 28.738 0.004 0.000 0.898 808 Q HN 0.688 nan 8.270 nan 0.000 0.430 809 T N -1.756 112.801 114.554 0.006 0.000 2.737 809 T HA -0.165 4.185 4.350 0.000 0.000 0.265 809 T C 1.727 176.432 174.700 0.008 0.000 1.038 809 T CA 1.422 63.526 62.100 0.007 0.000 1.144 809 T CB -0.342 68.530 68.868 0.006 0.000 0.866 809 T HN 0.347 nan 8.240 nan 0.000 0.434 810 E N 0.603 120.808 120.200 0.007 0.000 2.171 810 E HA -0.170 4.180 4.350 0.000 0.000 0.197 810 E C 2.091 178.697 176.600 0.010 0.000 0.997 810 E CA 1.170 57.575 56.400 0.008 0.000 0.810 810 E CB -0.294 29.410 29.700 0.006 0.000 0.738 810 E HN 0.521 nan 8.360 nan 0.000 0.467 811 L N 1.135 122.363 121.223 0.008 0.000 2.027 811 L HA -0.174 4.166 4.340 0.000 0.000 0.206 811 L C 1.654 178.532 176.870 0.012 0.000 1.074 811 L CA 2.032 56.878 54.840 0.009 0.000 0.745 811 L CB -0.279 41.785 42.059 0.007 0.000 0.898 811 L HN 0.070 nan 8.230 nan 0.000 0.433 812 D N -0.735 119.672 120.400 0.012 0.000 2.144 812 D HA -0.146 4.494 4.640 0.000 0.000 0.200 812 D C 2.301 178.611 176.300 0.017 0.000 0.978 812 D CA 1.583 55.591 54.000 0.013 0.000 0.833 812 D CB -0.101 40.705 40.800 0.010 0.000 0.961 812 D HN 0.331 nan 8.370 nan 0.000 0.470 813 V N 0.901 120.826 119.914 0.018 0.000 2.358 813 V HA -0.202 3.918 4.120 0.000 0.000 0.246 813 V C 2.672 178.786 176.094 0.032 0.000 1.047 813 V CA 1.615 63.929 62.300 0.023 0.000 1.035 813 V CB -0.447 31.389 31.823 0.021 0.000 0.658 813 V HN 0.182 nan 8.190 nan 0.000 0.452 814 S N -0.236 115.480 115.700 0.027 0.000 2.359 814 S HA -0.274 4.196 4.470 0.000 0.000 0.223 814 S C 2.021 176.644 174.600 0.038 0.000 1.039 814 S CA 1.991 60.209 58.200 0.030 0.000 1.042 814 S CB -0.320 62.891 63.200 0.018 0.000 0.915 814 S HN 0.653 nan 8.310 nan 0.000 0.439 815 E N 0.630 120.848 120.200 0.030 0.000 2.153 815 E HA -0.187 4.163 4.350 0.000 0.000 0.194 815 E C 2.217 178.841 176.600 0.039 0.000 0.988 815 E CA 0.977 57.396 56.400 0.032 0.000 0.811 815 E CB -0.420 29.294 29.700 0.022 0.000 0.746 815 E HN 0.745 nan 8.360 nan 0.000 0.466 816 Q N 0.765 120.587 119.800 0.037 0.000 2.079 816 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 816 Q C 2.226 178.260 176.000 0.056 0.000 0.974 816 Q CA 1.117 56.941 55.803 0.035 0.000 0.840 816 Q CB 0.248 29.001 28.738 0.026 0.000 0.898 816 Q HN 0.083 nan 8.270 nan 0.000 0.430 817 V N 0.986 120.952 119.914 0.087 0.000 2.358 817 V HA -0.266 3.854 4.120 0.000 0.000 0.246 817 V C 2.399 178.638 176.094 0.243 0.000 1.047 817 V CA 2.055 64.454 62.300 0.164 0.000 1.035 817 V CB -0.701 31.232 31.823 0.183 0.000 0.658 817 V HN 0.477 nan 8.190 nan 0.000 0.452 818 Q N 0.128 120.024 119.800 0.160 0.000 2.077 818 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 818 Q C 2.506 178.593 176.000 0.145 0.000 0.989 818 Q CA 2.045 57.937 55.803 0.147 0.000 0.853 818 Q CB -0.090 28.694 28.738 0.075 0.000 0.907 818 Q HN 0.542 nan 8.270 nan 0.000 0.418 819 R N 0.111 120.664 120.500 0.087 0.000 2.115 819 R HA -0.114 4.226 4.340 0.000 0.000 0.230 819 R C 1.876 178.194 176.300 0.030 0.000 1.111 819 R CA 1.272 57.403 56.100 0.052 0.000 0.976 819 R CB -0.096 30.221 30.300 0.028 0.000 0.870 819 R HN 0.392 nan 8.270 nan 0.000 0.445 820 D N 0.119 120.525 120.400 0.010 0.000 2.123 820 D HA -0.162 4.478 4.640 0.000 0.000 0.196 820 D C 1.584 177.783 176.300 -0.168 0.000 0.992 820 D CA 1.350 55.283 54.000 -0.112 0.000 0.833 820 D CB -0.148 40.527 40.800 -0.208 0.000 0.954 820 D HN 0.131 nan 8.370 nan 0.000 0.455 821 F N 0.315 120.265 119.950 -0.000 0.000 2.367 821 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 821 F C 2.337 178.137 175.800 -0.000 0.000 1.094 821 F CA 0.178 58.178 58.000 -0.000 0.000 1.409 821 F CB -0.189 38.811 39.000 -0.000 0.000 1.064 821 F HN -0.187 nan 8.300 nan 0.000 0.528 822 V N 0.213 120.217 119.914 0.151 0.000 2.307 822 V HA -0.279 3.841 4.120 0.000 0.000 0.245 822 V C 2.272 178.392 176.094 0.043 0.000 1.045 822 V CA 1.748 64.099 62.300 0.085 0.000 1.024 822 V CB -0.557 31.302 31.823 0.060 0.000 0.651 822 V HN 0.231 nan 8.190 nan 0.000 0.449 823 K N -0.213 120.196 120.400 0.015 0.000 2.097 823 K HA -0.132 4.188 4.320 0.000 0.000 0.206 823 K C 2.201 178.790 176.600 -0.019 0.000 1.049 823 K CA 1.303 57.585 56.287 -0.009 0.000 0.933 823 K CB -0.375 32.109 32.500 -0.027 0.000 0.717 823 K HN 0.339 nan 8.250 nan 0.000 0.442 824 L N 1.502 122.700 121.223 -0.041 0.000 2.012 824 L HA -0.243 4.097 4.340 0.000 0.000 0.210 824 L C 2.666 179.543 176.870 0.011 0.000 1.073 824 L CA 1.973 56.786 54.840 -0.045 0.000 0.748 824 L CB -0.466 41.528 42.059 -0.108 0.000 0.891 824 L HN 0.297 nan 8.230 nan 0.000 0.431 825 S N -1.191 114.539 115.700 0.050 0.000 2.368 825 S HA -0.247 4.223 4.470 0.000 0.000 0.224 825 S C 1.759 176.377 174.600 0.030 0.000 1.029 825 S CA 0.970 59.202 58.200 0.054 0.000 0.988 825 S CB -0.484 62.759 63.200 0.071 0.000 0.838 825 S HN 0.512 nan 8.310 nan 0.000 0.462 826 Q N 0.730 120.544 119.800 0.023 0.000 2.112 826 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 826 Q C 2.366 178.371 176.000 0.008 0.000 0.987 826 Q CA 1.997 57.808 55.803 0.014 0.000 0.858 826 Q CB -0.726 28.018 28.738 0.010 0.000 0.905 826 Q HN 0.615 nan 8.270 nan 0.000 0.420 827 T N 1.263 115.818 114.554 0.003 0.000 2.746 827 T HA -0.091 4.260 4.350 0.000 0.000 0.267 827 T C 1.859 176.561 174.700 0.002 0.000 1.039 827 T CA 0.893 62.992 62.100 -0.002 0.000 1.142 827 T CB -0.173 68.688 68.868 -0.011 0.000 0.866 827 T HN 0.168 nan 8.240 nan 0.000 0.444 828 L N 0.631 121.858 121.223 0.007 0.000 2.046 828 L HA -0.151 4.189 4.340 0.000 0.000 0.208 828 L C 2.862 179.738 176.870 0.011 0.000 1.077 828 L CA 1.434 56.280 54.840 0.010 0.000 0.747 828 L CB -0.590 41.480 42.059 0.019 0.000 0.896 828 L HN 0.306 nan 8.230 nan 0.000 0.432 829 Q N -0.594 119.213 119.800 0.013 0.000 2.084 829 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 829 Q C 2.376 178.381 176.000 0.008 0.000 0.978 829 Q CA 1.448 57.258 55.803 0.011 0.000 0.844 829 Q CB -0.237 28.508 28.738 0.013 0.000 0.898 829 Q HN 0.310 nan 8.270 nan 0.000 0.426 830 V N 0.929 120.847 119.914 0.006 0.000 2.392 830 V HA -0.325 3.795 4.120 0.000 0.000 0.249 830 V C 2.236 178.332 176.094 0.003 0.000 1.059 830 V CA 2.095 64.397 62.300 0.004 0.000 1.051 830 V CB -0.517 31.308 31.823 0.002 0.000 0.658 830 V HN 0.404 nan 8.190 nan 0.000 0.455 831 Q N -0.787 119.015 119.800 0.003 0.000 2.123 831 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 831 Q C 2.265 178.267 176.000 0.004 0.000 0.966 831 Q CA 1.345 57.149 55.803 0.003 0.000 0.845 831 Q CB -0.076 28.663 28.738 0.002 0.000 0.907 831 Q HN 0.581 nan 8.270 nan 0.000 0.439 832 L N 0.392 121.619 121.223 0.005 0.000 2.141 832 L HA -0.180 4.160 4.340 0.000 0.000 0.209 832 L C 2.334 179.207 176.870 0.005 0.000 1.094 832 L CA 1.015 55.858 54.840 0.006 0.000 0.763 832 L CB -0.200 41.864 42.059 0.007 0.000 0.908 832 L HN 0.267 nan 8.230 nan 0.000 0.437 833 E N 0.525 120.727 120.200 0.004 0.000 2.051 833 E HA -0.148 4.202 4.350 0.000 0.000 0.189 833 E C 2.210 178.811 176.600 0.003 0.000 0.979 833 E CA 1.105 57.507 56.400 0.004 0.000 0.803 833 E CB 0.003 29.706 29.700 0.004 0.000 0.761 833 E HN 0.142 nan 8.360 nan 0.000 0.451 834 R N 0.184 120.686 120.500 0.002 0.000 2.133 834 R HA -0.190 4.150 4.340 0.000 0.000 0.245 834 R C 2.561 178.862 176.300 0.002 0.000 1.137 834 R CA 2.018 58.119 56.100 0.002 0.000 0.947 834 R CB -0.796 29.505 30.300 0.001 0.000 0.865 834 R HN 0.315 nan 8.270 nan 0.000 0.437 835 I N 0.217 120.788 120.570 0.002 0.000 2.208 835 I HA -0.306 3.864 4.170 0.000 0.000 0.245 835 I C 2.758 178.876 176.117 0.002 0.000 1.097 835 I CA 1.147 62.448 61.300 0.002 0.000 1.363 835 I CB -0.298 37.704 38.000 0.003 0.000 1.051 835 I HN 0.184 nan 8.210 nan 0.000 0.413 836 R N 0.482 120.984 120.500 0.003 0.000 2.152 836 R HA -0.163 4.177 4.340 0.000 0.000 0.232 836 R C 1.748 178.049 176.300 0.002 0.000 1.117 836 R CA 1.107 57.209 56.100 0.002 0.000 0.981 836 R CB 0.048 30.349 30.300 0.003 0.000 0.870 836 R HN 0.442 nan 8.270 nan 0.000 0.451 837 Q N -0.991 118.810 119.800 0.002 0.000 2.356 837 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 837 Q C 0.102 176.103 176.000 0.001 0.000 0.901 837 Q CA 0.114 55.918 55.803 0.001 0.000 0.938 837 Q CB 0.803 29.541 28.738 0.001 0.000 1.081 837 Q HN 0.152 nan 8.270 nan 0.000 0.517 838 A N 1.456 124.277 122.820 0.001 0.000 2.477 838 A HA 0.046 4.366 4.320 0.000 0.000 0.246 838 A C 0.750 178.334 177.584 0.001 0.000 1.078 838 A CA 0.144 52.182 52.037 0.001 0.000 0.770 838 A CB 0.277 19.278 19.000 0.001 0.000 1.011 838 A HN 0.143 nan 8.150 nan 0.000 0.494 839 D N 1.269 121.670 120.400 0.001 0.000 2.106 839 D HA -0.045 4.596 4.640 0.000 0.000 0.203 839 D C 1.125 177.425 176.300 0.001 0.000 0.977 839 D CA 1.657 55.657 54.000 0.001 0.000 0.844 839 D CB 0.027 40.827 40.800 0.001 0.000 1.002 839 D HN 0.617 nan 8.370 nan 0.000 0.461 840 S N -0.902 114.798 115.700 0.001 0.000 2.681 840 S HA 0.282 4.752 4.470 0.000 0.000 0.299 840 S C 0.856 175.456 174.600 0.001 0.000 1.113 840 S CA -0.844 57.357 58.200 0.001 0.000 1.013 840 S CB 1.524 64.724 63.200 0.000 0.000 1.076 840 S HN 0.180 nan 8.310 nan 0.000 0.534 841 L N 0.777 122.000 121.223 0.001 0.000 2.201 841 L HA 0.090 4.430 4.340 0.000 0.000 0.212 841 L C 2.550 179.420 176.870 0.001 0.000 1.105 841 L CA 1.604 56.445 54.840 0.001 0.000 0.775 841 L CB -0.489 41.570 42.059 0.001 0.000 0.913 841 L HN 0.994 nan 8.230 nan 0.000 0.440 842 E N -0.863 119.337 120.200 0.001 0.000 2.152 842 E HA -0.261 4.089 4.350 0.000 0.000 0.192 842 E C 2.208 178.808 176.600 0.000 0.000 0.983 842 E CA 0.398 56.798 56.400 0.000 0.000 0.818 842 E CB 0.109 29.809 29.700 0.000 0.000 0.758 842 E HN 0.253 nan 8.360 nan 0.000 0.467 843 R N 0.724 121.224 120.500 0.000 0.000 2.120 843 R HA -0.060 4.280 4.340 0.000 0.000 0.234 843 R C 2.000 178.300 176.300 0.000 0.000 1.123 843 R CA 1.209 57.309 56.100 0.000 0.000 0.975 843 R CB -0.307 29.993 30.300 0.000 0.000 0.866 843 R HN 0.251 nan 8.270 nan 0.000 0.446 844 I N -0.145 120.426 120.570 0.001 0.000 2.353 844 I HA -0.201 3.969 4.170 0.000 0.000 0.248 844 I C 2.257 178.375 176.117 0.001 0.000 1.119 844 I CA 1.097 62.397 61.300 0.001 0.000 1.417 844 I CB -0.260 37.740 38.000 0.001 0.000 1.078 844 I HN 0.159 nan 8.210 nan 0.000 0.421 845 R N 0.805 121.305 120.500 0.001 0.000 2.096 845 R HA -0.141 4.199 4.340 0.000 0.000 0.235 845 R C 2.425 178.724 176.300 -0.000 0.000 1.127 845 R CA 1.488 57.588 56.100 0.000 0.000 0.968 845 R CB -0.375 29.925 30.300 0.000 0.000 0.861 845 R HN 0.370 nan 8.270 nan 0.000 0.440 846 A N 1.187 124.007 122.820 -0.000 0.000 1.898 846 A HA -0.109 4.211 4.320 0.000 0.000 0.216 846 A C 2.127 179.711 177.584 -0.001 0.000 1.181 846 A CA 1.018 53.055 52.037 -0.001 0.000 0.620 846 A CB -0.393 18.607 19.000 -0.001 0.000 0.819 846 A HN 0.155 nan 8.150 nan 0.000 0.442 847 I N -0.261 120.308 120.570 -0.000 0.000 2.163 847 I HA -0.268 3.902 4.170 0.000 0.000 0.243 847 I C 2.152 178.269 176.117 -0.001 0.000 1.085 847 I CA 1.210 62.510 61.300 -0.000 0.000 1.347 847 I CB -0.320 37.681 38.000 0.000 0.000 1.044 847 I HN 0.257 nan 8.210 nan 0.000 0.408 848 L N 0.409 121.632 121.223 -0.000 0.000 2.456 848 L HA -0.134 4.207 4.340 0.000 0.000 0.224 848 L C 1.593 178.462 176.870 -0.001 0.000 1.148 848 L CA 0.802 55.642 54.840 0.000 0.000 0.825 848 L CB -0.432 41.627 42.059 0.001 0.000 0.937 848 L HN 0.358 nan 8.230 nan 0.000 0.450 849 N N -1.381 117.318 118.700 -0.001 0.000 2.184 849 N HA 0.005 4.745 4.740 0.000 0.000 0.206 849 N C 0.492 176.001 175.510 -0.003 0.000 1.151 849 N CA 0.013 53.062 53.050 -0.002 0.000 0.878 849 N CB 0.552 39.038 38.487 -0.002 0.000 1.014 849 N HN 0.244 nan 8.380 nan 0.000 0.512 850 D N 0.859 121.257 120.400 -0.003 0.000 2.132 850 D HA 0.016 4.656 4.640 0.000 0.000 0.265 850 D C 0.637 176.933 176.300 -0.006 0.000 1.194 850 D CA 0.733 54.731 54.000 -0.004 0.000 0.988 850 D CB 0.625 41.422 40.800 -0.004 0.000 1.167 850 D HN 0.115 nan 8.370 nan 0.000 0.517 851 T N -2.278 112.271 114.554 -0.007 0.000 2.942 851 T HA 0.772 5.122 4.350 0.000 0.000 0.289 851 T C -0.432 174.261 174.700 -0.011 0.000 1.044 851 T CA -0.756 61.338 62.100 -0.009 0.000 1.023 851 T CB 2.300 71.162 68.868 -0.010 0.000 1.123 851 T HN 0.145 nan 8.240 nan 0.000 0.512 852 K N 0.000 120.391 120.400 -0.015 0.000 2.780 852 K HA 0.000 4.320 4.320 0.000 0.000 0.191 852 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 852 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 852 K HN 0.000 nan 8.250 nan 0.000 0.543