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_H DATA FIRST_RESID 806 DATA SEQUENCE RLQTELDVSE QVQRDFVKLS QTLQVQLERI RQADSLERIR AILN 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 806 R HA 0.000 nan 4.340 nan 0.000 0.208 806 R C 0.000 176.301 176.300 0.001 0.000 0.893 806 R CA 0.000 56.101 56.100 0.001 0.000 0.921 806 R CB 0.000 30.300 30.300 0.001 0.000 0.687 807 L N 1.343 122.566 121.223 0.000 0.000 2.261 807 L HA -0.142 4.195 4.340 -0.005 0.000 0.216 807 L C 2.448 179.318 176.870 0.000 0.000 1.114 807 L CA 1.888 56.728 54.840 -0.000 0.000 0.777 807 L CB -0.189 41.869 42.059 -0.001 0.000 0.910 807 L HN 0.592 nan 8.230 nan 0.000 0.440 808 Q N -0.513 119.287 119.800 0.001 0.000 2.050 808 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 808 Q C 1.942 177.944 176.000 0.002 0.000 0.980 808 Q CA 2.595 58.399 55.803 0.001 0.000 0.840 808 Q CB -0.331 28.408 28.738 0.002 0.000 0.898 808 Q HN 0.385 nan 8.270 nan 0.000 0.424 809 T N 0.709 115.265 114.554 0.003 0.000 2.737 809 T HA -0.192 4.155 4.350 -0.005 0.000 0.269 809 T C 1.365 176.068 174.700 0.004 0.000 1.040 809 T CA 1.607 63.709 62.100 0.004 0.000 1.142 809 T CB -0.263 68.607 68.868 0.004 0.000 0.861 809 T HN 0.346 nan 8.240 nan 0.000 0.456 810 E N 0.971 121.173 120.200 0.003 0.000 2.031 810 E HA 0.010 4.357 4.350 -0.005 0.000 0.193 810 E C 2.114 178.716 176.600 0.003 0.000 0.994 810 E CA 0.545 56.947 56.400 0.003 0.000 0.800 810 E CB -0.699 29.001 29.700 0.000 0.000 0.752 810 E HN 0.328 nan 8.360 nan 0.000 0.447 811 L N 1.028 122.252 121.223 0.002 0.000 2.013 811 L HA -0.272 4.065 4.340 -0.005 0.000 0.212 811 L C 1.463 178.336 176.870 0.004 0.000 1.073 811 L CA 1.695 56.535 54.840 0.001 0.000 0.753 811 L CB -0.303 41.757 42.059 0.001 0.000 0.890 811 L HN 0.186 nan 8.230 nan 0.000 0.432 812 D N -0.733 119.671 120.400 0.006 0.000 2.123 812 D HA -0.181 4.456 4.640 -0.005 0.000 0.196 812 D C 2.221 178.528 176.300 0.012 0.000 0.992 812 D CA 1.386 55.391 54.000 0.008 0.000 0.833 812 D CB -0.285 40.519 40.800 0.007 0.000 0.954 812 D HN 0.260 nan 8.370 nan 0.000 0.455 813 V N 1.364 121.285 119.914 0.012 0.000 2.358 813 V HA -0.199 3.918 4.120 -0.005 0.000 0.246 813 V C 2.651 178.757 176.094 0.020 0.000 1.047 813 V CA 1.882 64.192 62.300 0.017 0.000 1.035 813 V CB -0.587 31.245 31.823 0.015 0.000 0.658 813 V HN 0.276 nan 8.190 nan 0.000 0.452 814 S N -0.483 115.224 115.700 0.012 0.000 2.474 814 S HA -0.165 4.302 4.470 -0.005 0.000 0.235 814 S C 1.716 176.324 174.600 0.013 0.000 0.997 814 S CA 1.458 59.663 58.200 0.008 0.000 0.949 814 S CB -0.306 62.891 63.200 -0.005 0.000 0.766 814 S HN 0.724 nan 8.310 nan 0.000 0.517 815 E N 1.228 121.437 120.200 0.016 0.000 2.122 815 E HA -0.138 4.209 4.350 -0.005 0.000 0.190 815 E C 2.411 179.031 176.600 0.032 0.000 0.977 815 E CA 1.067 57.479 56.400 0.020 0.000 0.820 815 E CB -0.205 29.504 29.700 0.014 0.000 0.770 815 E HN 0.938 nan 8.360 nan 0.000 0.462 816 Q N 0.834 120.654 119.800 0.033 0.000 2.226 816 Q HA -0.096 4.241 4.340 -0.005 0.000 0.204 816 Q C 1.968 178.008 176.000 0.067 0.000 0.975 816 Q CA 1.255 57.082 55.803 0.040 0.000 0.866 816 Q CB -0.111 28.646 28.738 0.032 0.000 0.915 816 Q HN 0.058 nan 8.270 nan 0.000 0.440 817 V N 1.178 121.140 119.914 0.080 0.000 2.407 817 V HA -0.208 3.909 4.120 -0.005 0.000 0.245 817 V C 2.349 178.560 176.094 0.196 0.000 1.041 817 V CA 1.780 64.169 62.300 0.148 0.000 1.040 817 V CB -0.607 31.287 31.823 0.118 0.000 0.671 817 V HN 0.388 nan 8.190 nan 0.000 0.455 818 Q N 0.009 119.868 119.800 0.099 0.000 2.062 818 Q HA -0.282 4.055 4.340 -0.005 0.000 0.209 818 Q C 2.494 178.570 176.000 0.127 0.000 0.996 818 Q CA 2.205 58.062 55.803 0.089 0.000 0.859 818 Q CB -0.281 28.480 28.738 0.039 0.000 0.920 818 Q HN 0.560 nan 8.270 nan 0.000 0.415 819 R N 0.297 120.851 120.500 0.090 0.000 2.120 819 R HA -0.128 4.209 4.340 -0.005 0.000 0.234 819 R C 1.744 178.088 176.300 0.072 0.000 1.123 819 R CA 1.220 57.361 56.100 0.068 0.000 0.975 819 R CB -0.122 30.203 30.300 0.043 0.000 0.866 819 R HN 0.342 nan 8.270 nan 0.000 0.446 820 D N 0.203 120.660 120.400 0.096 0.000 2.097 820 D HA -0.129 4.508 4.640 -0.005 0.000 0.197 820 D C 1.653 177.947 176.300 -0.011 0.000 0.984 820 D CA 1.249 55.270 54.000 0.035 0.000 0.826 820 D CB -0.181 40.640 40.800 0.035 0.000 0.973 820 D HN 0.106 nan 8.370 nan 0.000 0.460 821 F N 0.685 120.635 119.950 -0.000 0.000 2.293 821 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 821 F C 2.376 178.176 175.800 -0.000 0.000 1.086 821 F CA 0.280 58.280 58.000 -0.000 0.000 1.375 821 F CB -0.387 38.613 39.000 -0.000 0.000 1.045 821 F HN -0.174 nan 8.300 nan 0.000 0.516 822 V N 0.137 120.147 119.914 0.160 0.000 2.270 822 V HA -0.308 3.809 4.120 -0.005 0.000 0.245 822 V C 2.490 178.610 176.094 0.044 0.000 1.043 822 V CA 2.016 64.370 62.300 0.090 0.000 1.014 822 V CB -0.635 31.228 31.823 0.066 0.000 0.645 822 V HN 0.239 nan 8.190 nan 0.000 0.447 823 K N -0.083 120.331 120.400 0.022 0.000 2.044 823 K HA -0.276 4.041 4.320 -0.005 0.000 0.210 823 K C 2.200 178.785 176.600 -0.025 0.000 1.049 823 K CA 2.235 58.519 56.287 -0.005 0.000 0.927 823 K CB -0.358 32.132 32.500 -0.016 0.000 0.713 823 K HN 0.333 nan 8.250 nan 0.000 0.443 824 L N 0.886 122.074 121.223 -0.058 0.000 1.989 824 L HA -0.182 4.155 4.340 -0.005 0.000 0.211 824 L C 2.351 179.203 176.870 -0.030 0.000 1.071 824 L CA 2.353 57.142 54.840 -0.086 0.000 0.749 824 L CB -1.126 40.807 42.059 -0.209 0.000 0.890 824 L HN 0.234 nan 8.230 nan 0.000 0.431 825 S N -1.254 114.454 115.700 0.013 0.000 2.374 825 S HA -0.277 4.190 4.470 -0.005 0.000 0.227 825 S C 1.947 176.558 174.600 0.019 0.000 1.037 825 S CA 1.806 60.029 58.200 0.037 0.000 1.024 825 S CB -0.264 62.977 63.200 0.068 0.000 0.861 825 S HN 0.709 nan 8.310 nan 0.000 0.456 826 Q N -0.303 119.505 119.800 0.013 0.000 1.990 826 Q HA -0.084 4.253 4.340 -0.005 0.000 0.200 826 Q C 2.420 178.421 176.000 0.001 0.000 0.980 826 Q CA 1.919 57.727 55.803 0.008 0.000 0.832 826 Q CB -0.720 28.022 28.738 0.007 0.000 0.897 826 Q HN 0.489 nan 8.270 nan 0.000 0.427 827 T N 1.747 116.297 114.554 -0.007 0.000 2.685 827 T HA -0.163 4.184 4.350 -0.005 0.000 0.268 827 T C 1.764 176.458 174.700 -0.009 0.000 1.034 827 T CA 1.140 63.233 62.100 -0.012 0.000 1.149 827 T CB -0.227 68.628 68.868 -0.022 0.000 0.860 827 T HN 0.185 nan 8.240 nan 0.000 0.449 828 L N 0.338 121.556 121.223 -0.008 0.000 2.291 828 L HA -0.028 4.309 4.340 -0.005 0.000 0.214 828 L C 2.677 179.548 176.870 0.002 0.000 1.120 828 L CA 0.958 55.796 54.840 -0.004 0.000 0.799 828 L CB -0.448 41.610 42.059 -0.002 0.000 0.925 828 L HN 0.338 nan 8.230 nan 0.000 0.446 829 Q N -0.717 119.086 119.800 0.004 0.000 2.123 829 Q HA -0.093 4.245 4.340 -0.005 0.000 0.196 829 Q C 2.402 178.404 176.000 0.003 0.000 0.958 829 Q CA 0.853 56.660 55.803 0.006 0.000 0.841 829 Q CB -0.043 28.700 28.738 0.008 0.000 0.915 829 Q HN 0.258 nan 8.270 nan 0.000 0.455 830 V N 1.655 121.570 119.914 0.001 0.000 2.231 830 V HA -0.340 3.777 4.120 -0.005 0.000 0.248 830 V C 2.397 178.491 176.094 -0.001 0.000 1.054 830 V CA 1.935 64.235 62.300 -0.000 0.000 1.015 830 V CB -0.671 31.150 31.823 -0.002 0.000 0.638 830 V HN 0.407 nan 8.190 nan 0.000 0.444 831 Q N -0.901 118.897 119.800 -0.002 0.000 2.030 831 Q HA -0.245 4.092 4.340 -0.005 0.000 0.204 831 Q C 2.287 178.286 176.000 -0.001 0.000 0.986 831 Q CA 1.883 57.685 55.803 -0.003 0.000 0.843 831 Q CB -0.857 27.878 28.738 -0.004 0.000 0.904 831 Q HN 0.537 nan 8.270 nan 0.000 0.420 832 L N 1.478 122.701 121.223 0.000 0.000 1.997 832 L HA -0.275 4.062 4.340 -0.005 0.000 0.216 832 L C 2.431 179.302 176.870 0.002 0.000 1.074 832 L CA 2.405 57.246 54.840 0.002 0.000 0.763 832 L CB -0.681 41.380 42.059 0.004 0.000 0.890 832 L HN 0.206 nan 8.230 nan 0.000 0.434 833 E N -0.354 119.847 120.200 0.002 0.000 2.085 833 E HA -0.238 4.109 4.350 -0.005 0.000 0.194 833 E C 2.301 178.901 176.600 0.001 0.000 0.994 833 E CA 1.522 57.923 56.400 0.002 0.000 0.801 833 E CB -0.220 29.481 29.700 0.002 0.000 0.743 833 E HN 0.394 nan 8.360 nan 0.000 0.453 834 R N -0.042 120.458 120.500 0.000 0.000 2.105 834 R HA -0.126 4.211 4.340 -0.005 0.000 0.239 834 R C 2.565 178.865 176.300 -0.000 0.000 1.135 834 R CA 1.566 57.666 56.100 -0.000 0.000 0.967 834 R CB -0.560 29.740 30.300 -0.001 0.000 0.861 834 R HN 0.353 nan 8.270 nan 0.000 0.442 835 I N 0.189 120.759 120.570 0.000 0.000 2.179 835 I HA -0.309 3.858 4.170 -0.005 0.000 0.242 835 I C 2.789 178.906 176.117 0.001 0.000 1.088 835 I CA 1.322 62.622 61.300 0.000 0.000 1.357 835 I CB -0.280 37.720 38.000 0.000 0.000 1.051 835 I HN 0.145 nan 8.210 nan 0.000 0.409 836 R N 0.824 121.325 120.500 0.001 0.000 2.148 836 R HA -0.154 4.183 4.340 -0.005 0.000 0.227 836 R C 0.913 177.213 176.300 0.001 0.000 1.103 836 R CA 1.102 57.202 56.100 0.001 0.000 0.983 836 R CB 0.110 30.411 30.300 0.002 0.000 0.874 836 R HN 0.225 nan 8.270 nan 0.000 0.451 837 Q N 0.206 120.006 119.800 0.001 0.000 3.035 837 Q HA 0.404 4.741 4.340 -0.005 0.000 0.354 837 Q C -1.367 174.633 176.000 0.000 0.000 1.247 837 Q CA -0.183 55.621 55.803 0.001 0.000 1.068 837 Q CB 1.647 30.385 28.738 0.001 0.000 1.424 837 Q HN 0.387 nan 8.270 nan 0.000 0.486 838 A N -0.087 122.733 122.820 0.000 0.000 2.486 838 A HA 0.636 4.953 4.320 -0.005 0.000 0.289 838 A C -0.469 177.115 177.584 -0.000 0.000 1.176 838 A CA -0.730 51.307 52.037 -0.000 0.000 0.757 838 A CB 1.179 20.179 19.000 -0.000 0.000 1.337 838 A HN 0.314 nan 8.150 nan 0.000 0.423 839 D N 0.104 120.504 120.400 -0.000 0.000 2.162 839 D HA 0.250 4.887 4.640 -0.005 0.000 0.252 839 D C 1.307 177.607 176.300 -0.000 0.000 1.095 839 D CA 1.855 55.855 54.000 -0.000 0.000 0.928 839 D CB -0.097 40.703 40.800 -0.000 0.000 0.989 839 D HN 0.684 nan 8.370 nan 0.000 0.401 840 S N -1.165 114.534 115.700 -0.000 0.000 3.081 840 S HA 0.304 4.771 4.470 -0.005 0.000 0.316 840 S C 0.617 175.217 174.600 -0.000 0.000 1.089 840 S CA -0.625 57.575 58.200 -0.000 0.000 0.897 840 S CB 0.142 63.342 63.200 -0.000 0.000 1.358 840 S HN 0.033 nan 8.310 nan 0.000 0.678 841 L N 1.205 122.428 121.223 -0.000 0.000 2.447 841 L HA 0.089 4.426 4.340 -0.005 0.000 0.225 841 L C 2.060 178.930 176.870 -0.001 0.000 1.148 841 L CA 1.461 56.300 54.840 -0.000 0.000 0.808 841 L CB -1.138 40.921 42.059 -0.000 0.000 0.928 841 L HN 0.601 nan 8.230 nan 0.000 0.448 842 E N -1.270 118.930 120.200 -0.001 0.000 2.102 842 E HA -0.060 4.287 4.350 -0.005 0.000 0.190 842 E C 2.269 178.868 176.600 -0.001 0.000 0.971 842 E CA 0.359 56.758 56.400 -0.001 0.000 0.821 842 E CB -0.099 29.600 29.700 -0.001 0.000 0.777 842 E HN 0.119 nan 8.360 nan 0.000 0.460 843 R N 0.980 121.480 120.500 -0.001 0.000 2.062 843 R HA 0.102 4.439 4.340 -0.005 0.000 0.231 843 R C 1.799 178.099 176.300 -0.001 0.000 1.136 843 R CA 0.959 57.059 56.100 -0.001 0.000 0.948 843 R CB -0.710 29.590 30.300 -0.001 0.000 0.845 843 R HN 0.224 nan 8.270 nan 0.000 0.430 844 I N 1.383 121.953 120.570 -0.001 0.000 3.551 844 I HA -0.092 4.075 4.170 -0.005 0.000 0.307 844 I C 1.699 177.815 176.117 -0.001 0.000 1.215 844 I CA 0.374 61.674 61.300 -0.001 0.000 1.195 844 I CB -0.132 37.867 38.000 -0.001 0.000 0.998 844 I HN 0.231 nan 8.210 nan 0.000 0.510 845 R N 0.224 120.723 120.500 -0.001 0.000 2.087 845 R HA 0.063 4.400 4.340 -0.005 0.000 0.213 845 R C 2.246 178.544 176.300 -0.002 0.000 1.137 845 R CA 1.129 57.228 56.100 -0.002 0.000 1.022 845 R CB -0.204 30.096 30.300 -0.002 0.000 0.920 845 R HN 0.342 nan 8.270 nan 0.000 0.451 846 A N 1.334 124.153 122.820 -0.002 0.000 1.930 846 A HA -0.049 4.268 4.320 -0.005 0.000 0.217 846 A C 2.110 179.692 177.584 -0.003 0.000 1.175 846 A CA 1.046 53.081 52.037 -0.003 0.000 0.627 846 A CB -0.452 18.547 19.000 -0.003 0.000 0.815 846 A HN 0.348 nan 8.150 nan 0.000 0.443 847 I N -0.955 119.614 120.570 -0.003 0.000 2.179 847 I HA -0.227 3.940 4.170 -0.005 0.000 0.242 847 I C 2.431 178.546 176.117 -0.004 0.000 1.088 847 I CA 1.059 62.357 61.300 -0.003 0.000 1.357 847 I CB -0.393 37.606 38.000 -0.002 0.000 1.051 847 I HN 0.359 nan 8.210 nan 0.000 0.409 848 L N 1.508 122.730 121.223 -0.003 0.000 1.932 848 L HA -0.200 4.137 4.340 -0.005 0.000 0.217 848 L C 1.280 178.147 176.870 -0.004 0.000 1.077 848 L CA 1.874 56.712 54.840 -0.003 0.000 0.765 848 L CB -0.944 41.114 42.059 -0.002 0.000 0.888 848 L HN 0.485 nan 8.230 nan 0.000 0.433 849 N N 0.000 118.698 118.700 -0.004 0.000 0.000 849 N HA 0.000 4.737 4.740 -0.005 0.000 0.000 849 N CA 0.000 53.047 53.050 -0.005 0.000 0.000 849 N CB 0.000 38.484 38.487 -0.004 0.000 0.000 849 N HN 0.000 nan 8.380 nan 0.000 0.000