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 2epd_1_A DATA FIRST_RESID 739 DATA SEQUENCE GSSGSSGEGV VEAVACFAYT GRTAQELSFR RGDVLRLHER ASSDWWRGEH DATA SEQUENCE NGMRGLIPHK YITLPAGTEK QVVGAG 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 739 G HA2 0.000 nan 3.960 nan 0.000 0.000 739 G HA3 0.000 3.963 3.960 0.004 0.000 0.000 739 G C 0.000 174.903 174.900 0.005 0.000 0.000 739 G CA 0.000 45.102 45.100 0.004 0.000 0.000 740 S N 0.681 116.385 115.700 0.006 0.000 3.867 740 S HA -0.082 4.393 4.470 0.009 0.000 0.334 740 S C 0.180 174.784 174.600 0.008 0.000 1.069 740 S CA -0.065 58.140 58.200 0.008 0.000 0.977 740 S CB 0.211 63.416 63.200 0.008 0.000 0.889 740 S HN -0.098 8.216 8.310 0.006 0.000 0.484 741 S N 1.073 116.778 115.700 0.007 0.000 2.356 741 S HA 0.019 4.493 4.470 0.006 0.000 0.219 741 S C 0.536 175.141 174.600 0.008 0.000 1.036 741 S CA 0.733 58.937 58.200 0.006 0.000 0.965 741 S CB 0.892 64.095 63.200 0.005 0.000 0.864 741 S HN -0.051 8.263 8.310 0.007 0.000 0.471 742 G N 2.379 111.185 108.800 0.009 0.000 2.881 742 G HA2 -0.194 3.774 3.960 0.012 0.000 0.681 742 G HA3 -0.194 3.775 3.960 0.014 0.000 0.681 742 G C -1.462 173.444 174.900 0.010 0.000 1.567 742 G CA -0.393 44.714 45.100 0.012 0.000 1.013 742 G HN -0.346 7.949 8.290 0.009 0.000 0.580 743 S N 0.471 116.178 115.700 0.011 0.000 2.718 743 S HA 0.125 4.600 4.470 0.008 0.000 0.294 743 S C -0.832 173.774 174.600 0.011 0.000 1.157 743 S CA 0.084 58.290 58.200 0.009 0.000 1.121 743 S CB 1.634 64.839 63.200 0.007 0.000 1.015 743 S HN 0.110 8.428 8.310 0.013 0.000 0.479 744 S N 6.786 122.492 115.700 0.010 0.000 3.024 744 S HA -0.056 4.424 4.470 0.016 0.000 0.316 744 S C 0.013 174.619 174.600 0.010 0.000 1.197 744 S CA 0.121 58.328 58.200 0.012 0.000 1.097 744 S CB -0.605 62.600 63.200 0.009 0.000 1.471 744 S HN 0.777 9.092 8.310 0.009 0.000 0.543 745 G N 5.608 114.415 108.800 0.011 0.000 4.170 745 G HA2 0.019 3.983 3.960 0.007 0.000 0.143 745 G HA3 0.019 3.982 3.960 0.005 0.000 0.143 745 G C -0.953 173.950 174.900 0.004 0.000 1.261 745 G CA 0.871 45.975 45.100 0.007 0.000 1.043 745 G HN -0.010 8.288 8.290 0.013 0.000 0.382 746 E N 2.781 122.982 120.200 0.002 0.000 2.101 746 E HA 0.327 4.670 4.350 -0.012 0.000 0.260 746 E C -0.716 175.885 176.600 0.002 0.000 0.897 746 E CA -0.646 55.751 56.400 -0.005 0.000 0.744 746 E CB 0.059 29.753 29.700 -0.009 0.000 1.140 746 E HN 0.017 8.379 8.360 0.004 0.000 0.419 747 G N 1.132 109.936 108.800 0.006 0.000 2.682 747 G HA2 0.442 4.411 3.960 0.016 0.000 0.300 747 G HA3 0.442 4.424 3.960 0.038 0.000 0.300 747 G C -2.460 172.456 174.900 0.027 0.000 1.391 747 G CA 0.203 45.317 45.100 0.022 0.000 0.990 747 G HN 0.099 8.389 8.290 0.000 0.000 0.501 748 V N 1.255 121.186 119.914 0.028 0.000 2.777 748 V HA 0.177 4.337 4.120 0.066 0.000 0.306 748 V C -1.273 174.837 176.094 0.028 0.000 1.112 748 V CA -0.883 61.438 62.300 0.034 0.000 0.917 748 V CB 2.731 34.554 31.823 0.000 0.000 1.018 748 V HN 0.064 8.268 8.190 0.023 0.000 0.426 749 V N 7.098 127.031 119.914 0.032 0.000 2.409 749 V HA 0.254 4.359 4.120 -0.025 0.000 0.291 749 V C -1.184 174.864 176.094 -0.075 0.000 1.020 749 V CA -1.300 60.983 62.300 -0.027 0.000 0.848 749 V CB 1.734 33.526 31.823 -0.051 0.000 0.990 749 V HN 0.106 8.338 8.190 0.070 0.000 0.430 750 E N 8.357 128.508 120.200 -0.082 0.000 2.152 750 E HA 0.056 4.480 4.350 -0.096 -0.131 0.285 750 E C -1.240 175.263 176.600 -0.162 0.000 1.043 750 E CA 0.092 56.430 56.400 -0.103 0.000 0.839 750 E CB 0.502 30.158 29.700 -0.074 0.000 1.069 750 E HN 0.583 8.904 8.360 -0.066 0.000 0.399 751 A N 5.364 128.054 122.820 -0.216 0.000 2.356 751 A HA 0.488 4.658 4.320 -0.250 0.000 0.323 751 A C -2.180 175.238 177.584 -0.278 0.000 1.119 751 A CA -1.717 50.154 52.037 -0.277 0.000 0.790 751 A CB 3.836 22.606 19.000 -0.384 0.000 1.273 751 A HN 0.320 8.346 8.150 -0.207 0.000 0.452 752 V N 0.615 120.368 119.914 -0.268 0.000 2.472 752 V HA 0.093 4.064 4.120 -0.248 0.000 0.290 752 V C -1.335 174.576 176.094 -0.305 0.000 1.037 752 V CA -1.176 60.971 62.300 -0.255 0.000 0.908 752 V CB 2.696 34.402 31.823 -0.195 0.000 0.985 752 V HN -0.286 7.748 8.190 -0.260 0.000 0.454 753 A N 6.772 129.400 122.820 -0.320 0.000 2.475 753 A HA 0.184 4.458 4.320 -0.297 -0.132 0.293 753 A C 0.716 178.190 177.584 -0.183 0.000 1.252 753 A CA -0.469 51.413 52.037 -0.258 0.000 0.920 753 A CB -1.083 17.794 19.000 -0.205 0.000 1.125 753 A HN 0.373 8.342 8.150 -0.303 0.000 0.528 754 C N 3.999 123.113 119.300 -0.310 0.000 2.411 754 C HA -0.276 3.824 4.460 -0.600 0.000 0.279 754 C C -1.193 173.211 174.990 -0.977 0.000 1.288 754 C CA 3.180 61.769 59.018 -0.715 0.000 1.764 754 C CB 0.414 27.606 27.740 -0.912 0.000 1.974 754 C HN 0.309 8.289 8.230 -0.265 0.090 0.498 755 F N -4.179 115.855 119.950 0.140 0.000 2.631 755 F HA 0.066 4.670 4.527 0.128 0.000 0.308 755 F C -1.960 174.070 175.800 0.383 0.000 1.097 755 F CA -1.770 56.349 58.000 0.198 0.000 0.952 755 F CB 2.687 41.744 39.000 0.095 0.000 1.307 755 F HN -0.921 7.412 8.300 0.085 0.018 0.450 756 A N 0.918 124.022 122.820 0.473 0.000 2.522 756 A HA -0.132 4.603 4.320 0.373 -0.191 0.256 756 A C -2.093 175.654 177.584 0.272 0.000 1.086 756 A CA 0.582 52.821 52.037 0.336 0.000 0.763 756 A CB -0.107 19.014 19.000 0.202 0.000 1.024 756 A HN 0.281 8.687 8.150 0.426 0.000 0.502 757 Y N 6.150 126.366 120.300 -0.140 0.000 2.562 757 Y HA 0.211 4.593 4.550 -0.281 0.000 0.343 757 Y C -1.827 173.785 175.900 -0.481 0.000 1.025 757 Y CA -0.704 57.130 58.100 -0.444 0.000 1.082 757 Y CB 4.895 42.877 38.460 -0.796 0.000 1.264 757 Y HN 0.772 9.041 8.280 -0.020 0.000 0.478 758 T N 5.744 119.836 114.554 -0.769 0.000 2.985 758 T HA 0.249 4.464 4.350 -0.226 0.000 0.315 758 T C -1.224 173.290 174.700 -0.309 0.000 1.001 758 T CA -0.683 61.181 62.100 -0.393 0.000 1.016 758 T CB 1.566 70.257 68.868 -0.296 0.000 0.993 758 T HN 0.151 7.364 8.240 -1.712 0.000 0.454 759 G N 3.577 112.385 108.800 0.013 0.000 2.178 759 G HA2 -0.148 4.041 3.960 0.382 0.000 0.244 759 G HA3 -0.148 3.809 3.960 0.122 0.076 0.244 759 G C -0.024 174.889 174.900 0.022 0.000 1.213 759 G CA 0.133 45.317 45.100 0.140 0.000 0.912 759 G HN -0.115 8.097 8.290 0.012 0.084 0.474 760 R N 2.898 123.421 120.500 0.040 0.000 2.075 760 R HA -0.172 4.141 4.340 -0.045 0.000 0.232 760 R C 0.581 176.875 176.300 -0.009 0.000 1.126 760 R CA 1.937 58.031 56.100 -0.009 0.000 0.963 760 R CB 0.366 30.670 30.300 0.007 0.000 0.858 760 R HN 0.469 8.818 8.270 0.131 0.000 0.435 761 T N -7.029 107.523 114.554 -0.002 0.000 2.864 761 T HA 0.274 4.617 4.350 -0.011 0.000 0.289 761 T C 0.013 174.712 174.700 -0.002 0.000 1.082 761 T CA -2.297 59.796 62.100 -0.011 0.000 1.009 761 T CB 3.157 72.008 68.868 -0.028 0.000 1.234 761 T HN -0.572 7.899 8.240 0.010 -0.226 0.526 762 A N -0.949 121.869 122.820 -0.003 0.000 1.958 762 A HA -0.306 4.024 4.320 0.016 0.000 0.221 762 A C 1.995 179.582 177.584 0.005 0.000 1.178 762 A CA 3.176 55.216 52.037 0.006 0.000 0.642 762 A CB -0.449 18.552 19.000 0.002 0.000 0.816 762 A HN 0.471 8.616 8.150 -0.008 0.000 0.453 763 Q N -3.057 116.732 119.800 -0.018 0.000 2.061 763 Q HA -0.331 3.994 4.340 -0.024 0.000 0.204 763 Q C 1.356 177.345 176.000 -0.019 0.000 0.984 763 Q CA 2.316 58.097 55.803 -0.035 0.000 0.846 763 Q CB 0.106 28.795 28.738 -0.082 0.000 0.902 763 Q HN 0.072 8.313 8.270 -0.027 0.013 0.421 764 E N -2.898 117.297 120.200 -0.008 0.000 2.371 764 E HA -0.151 4.237 4.350 0.064 0.000 0.257 764 E C -0.843 175.819 176.600 0.104 0.000 1.134 764 E CA 0.534 56.973 56.400 0.064 0.000 0.919 764 E CB 0.703 30.478 29.700 0.124 0.000 1.025 764 E HN -0.640 7.626 8.360 -0.021 0.081 0.438 765 L N -1.201 120.110 121.223 0.146 0.000 2.298 765 L HA 0.290 4.706 4.340 0.128 0.000 0.268 765 L C -0.648 176.250 176.870 0.047 0.000 1.010 765 L CA -1.327 53.593 54.840 0.134 0.000 0.812 765 L CB 2.669 44.840 42.059 0.186 0.000 1.331 765 L HN -0.284 8.058 8.230 0.187 0.000 0.450 766 S N -1.564 114.158 115.700 0.036 0.000 2.570 766 S HA 0.111 4.457 4.470 -0.372 -0.099 0.286 766 S C -1.620 172.953 174.600 -0.045 0.000 1.099 766 S CA -0.684 57.434 58.200 -0.137 0.000 0.913 766 S CB 1.903 65.104 63.200 0.001 0.000 1.085 766 S HN 0.119 8.539 8.310 0.182 0.000 0.480 767 F N -1.726 118.294 119.950 0.117 0.000 2.769 767 F HA 0.298 5.010 4.527 0.308 0.000 0.313 767 F C -3.096 172.779 175.800 0.126 0.000 1.146 767 F CA -0.872 57.196 58.000 0.113 0.000 0.934 767 F CB 0.830 39.717 39.000 -0.189 0.000 1.283 767 F HN 0.505 8.505 8.300 -0.500 0.000 0.443 768 R N 0.518 121.259 120.500 0.402 0.000 2.474 768 R HA 0.195 4.689 4.340 0.256 0.000 0.295 768 R C -0.175 176.290 176.300 0.275 0.000 0.980 768 R CA -1.816 54.452 56.100 0.281 0.000 0.934 768 R CB 2.704 33.114 30.300 0.183 0.000 1.101 768 R HN 0.270 8.784 8.270 0.407 0.000 0.469 769 R N 4.475 125.123 120.500 0.248 0.000 2.474 769 R HA -0.657 3.956 4.340 0.163 -0.175 0.290 769 R C 1.030 177.376 176.300 0.075 0.000 0.918 769 R CA 2.161 58.356 56.100 0.160 0.000 1.130 769 R CB -0.756 29.635 30.300 0.152 0.000 0.881 769 R HN 0.545 9.019 8.270 0.257 -0.050 0.416 770 G N 6.498 115.297 108.800 -0.001 0.000 2.279 770 G HA2 -0.453 3.469 3.960 -0.065 0.000 0.223 770 G HA3 -0.453 3.507 3.960 -0.001 0.000 0.223 770 G C -0.757 174.122 174.900 -0.034 0.000 1.015 770 G CA -0.274 44.809 45.100 -0.028 0.000 0.621 770 G HN 0.818 8.964 8.290 -0.040 0.120 0.506 771 D N 4.713 125.115 120.400 0.004 0.000 2.363 771 D HA -0.076 4.587 4.640 0.039 0.000 0.263 771 D C 0.034 176.253 176.300 -0.134 0.000 1.258 771 D CA 1.475 55.483 54.000 0.014 0.000 0.907 771 D CB -0.098 40.801 40.800 0.165 0.000 1.107 771 D HN 0.129 8.338 8.370 0.058 0.196 0.495 772 V N 4.452 124.309 119.914 -0.095 0.000 2.924 772 V HA 0.138 4.314 4.120 -0.218 -0.186 0.305 772 V C -0.326 175.670 176.094 -0.162 0.000 1.073 772 V CA 0.381 62.592 62.300 -0.149 0.000 1.098 772 V CB 0.679 32.450 31.823 -0.087 0.000 1.000 772 V HN 0.090 8.258 8.190 -0.037 0.000 0.484 773 L N 1.224 122.312 121.223 -0.224 0.000 2.464 773 L HA 0.453 4.749 4.340 -0.074 0.000 0.266 773 L C -1.187 175.619 176.870 -0.107 0.000 0.965 773 L CA -1.636 53.093 54.840 -0.185 0.000 0.833 773 L CB 2.624 44.457 42.059 -0.377 0.000 1.296 773 L HN 0.388 8.470 8.230 -0.247 0.000 0.405 774 R N 3.046 123.550 120.500 0.006 0.000 2.316 774 R HA -0.041 4.426 4.340 0.016 -0.118 0.314 774 R C -0.940 175.447 176.300 0.145 0.000 1.069 774 R CA 0.147 56.291 56.100 0.074 0.000 0.959 774 R CB 0.261 30.647 30.300 0.144 0.000 0.987 774 R HN 0.640 8.938 8.270 0.047 0.000 0.446 775 L N 5.034 126.314 121.223 0.095 0.000 2.328 775 L HA 0.136 4.683 4.340 0.179 -0.099 0.280 775 L C 1.254 178.323 176.870 0.333 0.000 1.111 775 L CA -0.643 54.302 54.840 0.175 0.000 0.909 775 L CB -1.597 40.462 42.059 -0.000 0.000 1.277 775 L HN 0.686 8.815 8.230 0.021 0.114 0.433 776 H N 3.390 122.549 119.070 0.149 0.000 2.252 776 H HA -0.267 4.346 4.556 0.095 0.000 0.292 776 H C 0.542 175.965 175.328 0.158 0.000 1.082 776 H CA 2.820 58.944 56.048 0.126 0.000 1.229 776 H CB 0.625 30.450 29.762 0.104 0.000 1.353 776 H HN 0.652 9.135 8.280 0.460 0.073 0.488 777 E N -3.393 117.012 120.200 0.341 0.000 2.388 777 E HA 0.084 4.594 4.350 0.267 0.000 0.282 777 E C -1.700 174.965 176.600 0.109 0.000 1.026 777 E CA -0.938 55.596 56.400 0.223 0.000 0.820 777 E CB 2.171 31.945 29.700 0.124 0.000 1.226 777 E HN -0.753 7.820 8.360 0.355 0.000 0.432 778 R N 3.301 123.698 120.500 -0.171 0.000 2.547 778 R HA -0.326 3.313 4.340 -1.169 0.000 0.269 778 R C -0.344 175.786 176.300 -0.285 0.000 0.968 778 R CA 1.694 57.419 56.100 -0.625 0.000 1.101 778 R CB -0.139 29.731 30.300 -0.716 0.000 0.898 778 R HN 0.458 8.651 8.270 -0.129 0.000 0.416 779 A N 5.582 128.238 122.820 -0.273 0.000 2.026 779 A HA 0.169 4.444 4.320 -0.074 0.000 0.198 779 A C -0.952 176.579 177.584 -0.087 0.000 1.390 779 A CA 0.210 52.193 52.037 -0.090 0.000 0.915 779 A CB 1.629 20.650 19.000 0.035 0.000 0.974 779 A HN 0.232 8.105 8.150 -0.462 0.000 0.477 780 S N -3.371 112.273 115.700 -0.092 0.000 2.752 780 S HA 0.309 4.745 4.470 -0.058 0.000 0.284 780 S C 0.466 175.020 174.600 -0.076 0.000 1.189 780 S CA -1.285 56.901 58.200 -0.024 0.000 0.835 780 S CB 0.910 64.181 63.200 0.119 0.000 1.192 780 S HN -0.636 7.480 8.310 -0.171 0.092 0.506 781 S N 0.455 116.152 115.700 -0.005 0.000 2.382 781 S HA -0.147 4.257 4.470 -0.110 0.000 0.228 781 S C 0.075 174.644 174.600 -0.050 0.000 1.027 781 S CA 2.165 60.340 58.200 -0.042 0.000 0.991 781 S CB 0.191 63.397 63.200 0.011 0.000 0.823 781 S HN 0.440 8.774 8.310 0.041 0.000 0.469 782 D N -1.713 118.737 120.400 0.084 0.000 2.819 782 D HA 0.207 4.842 4.640 -0.008 0.000 0.326 782 D C -1.744 174.494 176.300 -0.102 0.000 1.408 782 D CA -0.301 53.715 54.000 0.027 0.000 0.811 782 D CB -0.250 40.565 40.800 0.026 0.000 1.148 782 D HN -0.136 8.363 8.370 0.232 0.011 0.457 783 W N -1.464 119.881 121.300 0.076 0.000 3.075 783 W HA 0.383 5.385 4.660 0.312 -0.155 0.334 783 W C -1.581 174.963 176.519 0.041 0.000 1.243 783 W CA -0.438 57.000 57.345 0.156 0.000 1.170 783 W CB 3.975 33.465 29.460 0.050 0.000 1.452 783 W HN -0.685 7.457 8.180 0.102 0.099 0.572 784 W N -2.498 118.970 121.300 0.280 0.000 3.165 784 W HA 0.332 5.164 4.660 0.127 -0.096 0.351 784 W C -1.413 175.175 176.519 0.115 0.000 1.164 784 W CA -0.487 56.948 57.345 0.150 0.000 1.074 784 W CB 3.943 33.462 29.460 0.098 0.000 1.499 784 W HN 0.960 9.470 8.180 0.712 0.097 0.600 785 R N -0.417 120.274 120.500 0.319 0.000 2.451 785 R HA 0.430 4.941 4.340 0.082 -0.122 0.307 785 R C -1.278 174.981 176.300 -0.067 0.000 0.965 785 R CA -0.649 55.513 56.100 0.102 0.000 0.865 785 R CB 2.898 33.237 30.300 0.065 0.000 1.174 785 R HN 0.055 8.583 8.270 0.430 0.000 0.455 786 G N 1.428 110.106 108.800 -0.204 0.000 2.766 786 G HA2 0.591 4.199 3.960 -0.677 0.000 0.288 786 G HA3 0.591 4.557 3.960 -0.092 -0.061 0.288 786 G C -3.184 171.511 174.900 -0.343 0.000 1.408 786 G CA -0.968 43.916 45.100 -0.360 0.000 0.852 786 G HN 0.329 8.566 8.290 -0.088 0.000 0.487 787 E N -0.198 119.953 120.200 -0.082 0.000 2.255 787 E HA 0.382 4.838 4.350 0.053 -0.074 0.256 787 E C -1.435 175.284 176.600 0.199 0.000 0.887 787 E CA -1.617 54.838 56.400 0.092 0.000 0.782 787 E CB 2.804 32.634 29.700 0.217 0.000 1.214 787 E HN -0.051 8.343 8.360 0.057 0.000 0.417 788 H N 6.225 125.344 119.070 0.082 0.000 2.408 788 H HA 0.058 4.664 4.556 0.084 0.000 0.345 788 H C 0.014 175.389 175.328 0.079 0.000 1.547 788 H CA -0.936 55.168 56.048 0.095 0.000 1.447 788 H CB 2.376 32.222 29.762 0.139 0.000 1.686 788 H HN 0.027 8.397 8.280 0.259 0.065 0.625 789 N N 1.282 119.875 118.700 -0.178 0.000 2.396 789 N HA -0.279 4.430 4.740 -0.052 0.000 0.287 789 N C 0.264 175.733 175.510 -0.067 0.000 1.316 789 N CA 1.181 54.139 53.050 -0.153 0.000 0.972 789 N CB -2.105 36.218 38.487 -0.274 0.000 1.341 789 N HN 0.417 8.336 8.380 -0.770 0.000 0.487 790 G N 2.937 111.739 108.800 0.003 0.000 2.168 790 G HA2 -0.494 3.483 3.960 0.028 0.000 0.263 790 G HA3 -0.494 3.468 3.960 0.004 0.000 0.263 790 G C -1.682 173.243 174.900 0.042 0.000 0.977 790 G CA 0.176 45.288 45.100 0.019 0.000 0.659 790 G HN 0.404 8.707 8.290 0.021 0.000 0.533 791 M N -0.273 119.373 119.600 0.076 0.000 2.591 791 M HA 0.140 4.666 4.480 0.078 0.000 0.306 791 M C -2.145 174.228 176.300 0.121 0.000 1.190 791 M CA -0.646 54.717 55.300 0.105 0.000 0.889 791 M CB 3.457 36.145 32.600 0.148 0.000 1.728 791 M HN -0.373 7.760 8.290 0.084 0.207 0.458 792 R N -0.388 120.167 120.500 0.091 0.000 2.564 792 R HA 0.337 4.713 4.340 0.060 0.000 0.284 792 R C -1.124 175.202 176.300 0.045 0.000 1.031 792 R CA -1.106 55.031 56.100 0.062 0.000 0.904 792 R CB 3.561 33.895 30.300 0.056 0.000 1.199 792 R HN 0.267 8.585 8.270 0.080 0.000 0.443 793 G N 0.979 109.795 108.800 0.026 0.000 2.435 793 G HA2 0.429 4.375 3.960 0.011 0.000 0.296 793 G HA3 0.429 4.527 3.960 0.052 -0.107 0.296 793 G C -3.070 171.854 174.900 0.042 0.000 1.240 793 G CA 0.400 45.518 45.100 0.030 0.000 0.872 793 G HN 0.227 8.516 8.290 -0.001 0.000 0.480 794 L N -1.045 120.224 121.223 0.077 0.000 2.469 794 L HA 0.681 5.264 4.340 0.153 -0.151 0.253 794 L C -0.492 176.557 176.870 0.299 0.000 1.143 794 L CA -0.359 54.585 54.840 0.173 0.000 0.804 794 L CB 2.037 44.163 42.059 0.111 0.000 1.214 794 L HN 0.223 8.376 8.230 0.051 0.108 0.476 795 I N -2.279 118.551 120.570 0.434 0.000 2.607 795 I HA 0.293 4.639 4.170 0.295 0.000 0.290 795 I C -2.541 173.704 176.117 0.213 0.000 1.129 795 I CA -3.477 58.015 61.300 0.320 0.000 1.042 795 I CB 3.961 42.068 38.000 0.178 0.000 1.242 795 I HN 0.279 8.712 8.210 0.515 0.086 0.421 796 P HA 0.167 3.731 4.420 -1.427 0.000 0.271 796 P C -1.170 175.993 177.300 -0.228 0.000 1.226 796 P CA -0.353 62.317 63.100 -0.717 0.000 0.765 796 P CB 0.073 31.211 31.700 -0.936 0.000 0.835 797 H N 4.550 123.488 119.070 -0.220 0.000 2.555 797 H HA -0.149 4.343 4.556 -0.106 0.000 0.269 797 H C -0.007 175.289 175.328 -0.053 0.000 0.988 797 H CA 2.066 58.103 56.048 -0.018 0.000 1.178 797 H CB 0.556 30.488 29.762 0.283 0.000 1.373 797 H HN -0.192 7.937 8.280 -0.252 0.000 0.588 798 K N -1.986 118.360 120.400 -0.089 0.000 2.242 798 K HA -0.123 4.115 4.320 -0.136 0.000 0.200 798 K C -0.497 176.084 176.600 -0.032 0.000 1.050 798 K CA 1.540 57.797 56.287 -0.050 0.000 0.981 798 K CB 0.274 32.810 32.500 0.061 0.000 0.795 798 K HN -0.009 8.111 8.250 -0.109 0.065 0.477 799 Y N -5.373 114.866 120.300 -0.102 0.000 2.466 799 Y HA -0.006 4.640 4.550 0.159 0.000 0.272 799 Y C -0.815 175.020 175.900 -0.109 0.000 1.169 799 Y CA 0.001 58.122 58.100 0.035 0.000 1.285 799 Y CB -0.356 38.208 38.460 0.174 0.000 1.078 799 Y HN -0.177 8.250 8.280 0.246 0.000 0.523 800 I N -6.719 113.773 120.570 -0.131 0.000 2.545 800 I HA 0.853 5.047 4.170 -0.275 -0.189 0.292 800 I C -1.033 174.865 176.117 -0.365 0.000 1.040 800 I CA -2.497 58.633 61.300 -0.283 0.000 1.068 800 I CB 3.883 41.674 38.000 -0.349 0.000 1.251 800 I HN -0.949 7.089 8.210 -0.159 0.077 0.424 801 T N 7.739 122.092 114.554 -0.335 0.000 2.772 801 T HA 0.311 4.466 4.350 -0.325 0.000 0.288 801 T C -0.382 174.153 174.700 -0.275 0.000 0.994 801 T CA -0.441 61.479 62.100 -0.300 0.000 0.951 801 T CB 0.956 69.674 68.868 -0.250 0.000 0.933 801 T HN 0.408 8.456 8.240 -0.319 0.000 0.447 802 L N 7.083 128.145 121.223 -0.269 0.000 2.483 802 L HA 0.067 4.238 4.340 -0.282 0.000 0.275 802 L C -1.001 175.776 176.870 -0.154 0.000 1.220 802 L CA -1.218 53.484 54.840 -0.230 0.000 0.833 802 L CB -0.967 40.983 42.059 -0.182 0.000 1.102 802 L HN 0.395 8.458 8.230 -0.278 0.000 0.490 803 P HA 0.022 4.384 4.420 -0.097 0.000 0.272 803 P C -1.266 175.995 177.300 -0.064 0.000 1.240 803 P CA -0.818 62.226 63.100 -0.094 0.000 0.791 803 P CB 0.624 32.273 31.700 -0.084 0.000 0.978 804 A N -0.653 122.136 122.820 -0.051 0.000 2.532 804 A HA -0.242 4.057 4.320 -0.034 0.000 0.269 804 A C 0.656 178.226 177.584 -0.023 0.000 1.079 804 A CA 1.584 53.600 52.037 -0.035 0.000 0.800 804 A CB -0.866 18.116 19.000 -0.030 0.000 1.000 804 A HN 0.099 8.216 8.150 -0.055 0.000 0.522 805 G N 3.012 111.805 108.800 -0.013 0.000 2.338 805 G HA2 -0.186 3.777 3.960 0.005 0.000 0.115 805 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.115 805 G C -0.607 174.301 174.900 0.014 0.000 1.053 805 G CA -0.605 44.496 45.100 0.001 0.000 0.733 805 G HN 0.183 8.465 8.290 -0.014 0.000 0.482 806 T N -1.975 112.590 114.554 0.018 0.000 2.636 806 T HA -0.288 4.085 4.350 0.039 0.000 0.348 806 T C -0.971 173.776 174.700 0.079 0.000 1.076 806 T CA -0.086 62.044 62.100 0.050 0.000 1.064 806 T CB 0.912 69.820 68.868 0.068 0.000 0.995 806 T HN -0.416 7.829 8.240 0.008 0.000 0.547 807 E N 1.319 121.599 120.200 0.134 0.000 2.052 807 E HA -0.063 4.345 4.350 0.097 0.000 0.283 807 E C 0.054 176.712 176.600 0.096 0.000 1.071 807 E CA 0.130 56.608 56.400 0.130 0.000 0.851 807 E CB 0.140 29.962 29.700 0.202 0.000 1.066 807 E HN 0.216 8.685 8.360 0.181 0.000 0.396 808 K N 3.110 123.548 120.400 0.062 0.000 2.403 808 K HA 0.085 4.433 4.320 0.046 0.000 0.199 808 K C 0.367 176.985 176.600 0.030 0.000 1.199 808 K CA 0.075 56.389 56.287 0.044 0.000 0.924 808 K CB 0.249 32.772 32.500 0.038 0.000 1.137 808 K HN 0.232 8.516 8.250 0.056 0.000 0.510 809 Q N -0.874 118.944 119.800 0.029 0.000 2.451 809 Q HA -0.347 4.005 4.340 0.020 0.000 0.305 809 Q C -2.021 173.988 176.000 0.015 0.000 1.345 809 Q CA 0.358 56.173 55.803 0.020 0.000 0.854 809 Q CB -0.863 27.885 28.738 0.016 0.000 1.162 809 Q HN 0.249 8.540 8.270 0.034 0.000 0.440 810 V N -1.410 118.513 119.914 0.016 0.000 2.293 810 V HA 0.132 4.258 4.120 0.010 0.000 0.275 810 V C 0.014 176.115 176.094 0.010 0.000 1.021 810 V CA -0.887 61.421 62.300 0.012 0.000 0.815 810 V CB -1.477 30.354 31.823 0.013 0.000 1.025 810 V HN -0.339 7.859 8.190 0.018 0.003 0.448 811 V N 3.711 123.630 119.914 0.008 0.000 2.975 811 V HA -0.134 3.990 4.120 0.008 0.000 0.300 811 V C 0.192 176.290 176.094 0.007 0.000 1.186 811 V CA 1.024 63.328 62.300 0.007 0.000 1.311 811 V CB 0.256 32.083 31.823 0.006 0.000 0.917 811 V HN 0.251 8.445 8.190 0.008 0.000 0.512 812 G N 2.474 111.277 108.800 0.006 0.000 2.348 812 G HA2 0.360 4.323 3.960 0.005 0.000 0.606 812 G HA3 0.360 4.323 3.960 0.006 0.000 0.606 812 G C -1.847 173.056 174.900 0.005 0.000 1.466 812 G CA -0.133 44.971 45.100 0.006 0.000 0.950 812 G HN 0.879 9.173 8.290 0.006 0.000 0.657 813 A N 0.497 123.320 122.820 0.004 0.000 2.511 813 A HA 1.044 5.366 4.320 0.004 0.000 0.292 813 A C 0.528 178.114 177.584 0.003 0.000 1.045 813 A CA 1.075 53.114 52.037 0.004 0.000 0.870 813 A CB 0.929 19.932 19.000 0.004 0.000 1.361 813 A HN 2.767 10.920 8.150 0.004 0.000 0.396 814 G N 0.000 108.802 108.800 0.003 0.000 5.446 814 G HA2 0.000 nan 3.960 nan 0.000 0.244 814 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 814 G CA 0.000 45.101 45.100 0.002 0.000 0.502 814 G HN 0.000 8.292 8.290 0.003 0.000 0.925