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 1d4k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 P HA 0.000 4.420 4.420 0.000 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.743 120.555 119.800 0.020 0.000 2.348 2 Q HA 0.627 4.967 4.340 -0.000 0.000 0.265 2 Q C -1.017 174.997 176.000 0.023 0.000 0.998 2 Q CA -0.590 55.224 55.803 0.018 0.000 0.831 2 Q CB 0.843 29.595 28.738 0.024 0.000 1.251 2 Q HN 0.354 8.624 8.270 0.000 0.000 0.456 3 I N 4.191 124.770 120.570 0.014 0.000 2.321 3 I HA 0.242 4.411 4.170 -0.000 0.000 0.291 3 I C 0.620 176.742 176.117 0.010 0.000 0.998 3 I CA -0.667 60.644 61.300 0.018 0.000 1.227 3 I CB 1.571 39.575 38.000 0.007 0.000 1.368 3 I HN 0.673 8.883 8.210 0.000 0.000 0.466 4 T N 3.850 118.424 114.554 0.033 0.000 2.849 4 T HA 0.433 4.783 4.350 -0.000 0.000 0.284 4 T C 0.477 175.148 174.700 -0.049 0.000 1.004 4 T CA -0.617 61.479 62.100 -0.007 0.000 1.021 4 T CB 1.345 70.280 68.868 0.113 0.000 1.013 4 T HN 0.480 8.720 8.240 0.000 0.000 0.527 5 L N 0.313 121.416 121.223 -0.200 0.000 2.872 5 L HA 0.315 4.655 4.340 -0.000 0.000 0.245 5 L C 1.169 177.950 176.870 -0.147 0.000 1.211 5 L CA -0.594 54.147 54.840 -0.165 0.000 1.013 5 L CB -0.343 41.602 42.059 -0.190 0.000 1.326 5 L HN 0.775 9.005 8.230 0.000 0.000 0.525 6 W N 1.516 122.810 121.300 -0.010 0.000 2.363 6 W HA -0.162 4.497 4.660 -0.003 0.000 0.296 6 W C 1.063 177.576 176.519 -0.010 0.000 1.212 6 W CA 0.402 57.741 57.345 -0.010 0.000 1.260 6 W CB 0.087 29.543 29.460 -0.007 0.000 1.131 6 W HN 0.072 8.252 8.180 0.000 0.000 0.530 7 K N -0.479 120.050 120.400 0.215 0.000 2.352 7 K HA 0.467 4.786 4.320 -0.000 0.000 0.240 7 K C -0.527 176.110 176.600 0.061 0.000 1.017 7 K CA -1.102 55.255 56.287 0.117 0.000 0.851 7 K CB 0.479 33.040 32.500 0.102 0.000 1.261 7 K HN -0.246 8.004 8.250 0.000 0.000 0.451 8 R N 1.779 122.302 120.500 0.038 0.000 2.538 8 R HA 0.065 4.404 4.340 -0.000 0.000 0.282 8 R C -1.785 174.525 176.300 0.016 0.000 1.009 8 R CA -1.059 55.051 56.100 0.017 0.000 1.063 8 R CB -0.212 30.095 30.300 0.011 0.000 0.945 8 R HN 0.510 8.780 8.270 0.000 0.000 0.414 9 P HA 0.028 4.448 4.420 0.000 0.000 0.249 9 P C -0.712 176.589 177.300 0.003 0.000 1.737 9 P CA 0.133 63.235 63.100 0.004 0.000 1.128 9 P CB 0.266 31.961 31.700 -0.008 0.000 1.942 10 L N 3.930 125.158 121.223 0.009 0.000 2.292 10 L HA 0.407 4.746 4.340 -0.000 0.000 0.284 10 L C 0.838 177.714 176.870 0.009 0.000 1.065 10 L CA -0.466 54.378 54.840 0.007 0.000 0.806 10 L CB 1.689 43.753 42.059 0.008 0.000 1.175 10 L HN 0.128 8.358 8.230 0.000 0.000 0.431 11 V N 0.226 120.144 119.914 0.006 0.000 3.130 11 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 11 V C -0.005 176.094 176.094 0.010 0.000 1.158 11 V CA -0.747 61.559 62.300 0.010 0.000 1.029 11 V CB 1.915 33.744 31.823 0.010 0.000 1.057 11 V HN 0.703 8.893 8.190 0.000 0.000 0.436 12 T N 4.036 118.598 114.554 0.014 0.000 2.817 12 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 12 T C -0.014 174.695 174.700 0.015 0.000 0.964 12 T CA 0.094 62.201 62.100 0.012 0.000 1.085 12 T CB 0.498 69.373 68.868 0.012 0.000 0.921 12 T HN 0.943 9.183 8.240 0.000 0.000 0.502 13 I N -1.525 119.050 120.570 0.009 0.000 3.002 13 I HA 0.958 5.128 4.170 -0.000 0.000 0.310 13 I C -0.183 175.937 176.117 0.005 0.000 1.087 13 I CA -1.718 59.588 61.300 0.010 0.000 1.017 13 I CB 1.907 39.910 38.000 0.006 0.000 1.226 13 I HN 0.542 8.752 8.210 0.000 0.000 0.443 14 R N 3.768 124.272 120.500 0.005 0.000 2.409 14 R HA 0.848 5.187 4.340 -0.000 0.000 0.313 14 R C -1.526 174.770 176.300 -0.006 0.000 0.953 14 R CA -0.505 55.594 56.100 -0.001 0.000 0.849 14 R CB 1.168 31.469 30.300 0.001 0.000 1.171 14 R HN 0.870 9.140 8.270 0.000 0.000 0.458 15 I N 1.260 121.821 120.570 -0.016 0.000 2.512 15 I HA 0.578 4.748 4.170 -0.000 0.000 0.287 15 I C 0.867 176.961 176.117 -0.038 0.000 1.069 15 I CA 0.078 61.362 61.300 -0.027 0.000 1.056 15 I CB 2.019 40.000 38.000 -0.032 0.000 1.229 15 I HN 1.128 9.338 8.210 0.000 0.000 0.429 16 G N 4.738 113.514 108.800 -0.041 0.000 2.273 16 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.280 16 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.280 16 G C 0.993 175.874 174.900 -0.033 0.000 1.047 16 G CA 0.377 45.449 45.100 -0.046 0.000 0.869 16 G HN 2.037 10.327 8.290 0.000 0.000 0.502 17 G N -2.042 106.745 108.800 -0.023 0.000 2.162 17 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 17 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 17 G C 0.156 175.046 174.900 -0.016 0.000 0.976 17 G CA 1.147 46.237 45.100 -0.017 0.000 0.655 17 G HN 1.264 9.554 8.290 0.000 0.000 0.533 18 Q N -0.633 119.155 119.800 -0.019 0.000 2.365 18 Q HA 0.666 5.006 4.340 -0.000 0.000 0.269 18 Q C -0.111 175.881 176.000 -0.014 0.000 1.061 18 Q CA -0.854 54.939 55.803 -0.017 0.000 0.816 18 Q CB 2.061 30.786 28.738 -0.022 0.000 1.325 18 Q HN 0.298 8.568 8.270 0.000 0.000 0.446 19 L N 2.466 123.683 121.223 -0.010 0.000 2.265 19 L HA 0.479 4.818 4.340 -0.000 0.000 0.288 19 L C -0.071 176.795 176.870 -0.007 0.000 1.058 19 L CA -0.169 54.668 54.840 -0.006 0.000 0.809 19 L CB 0.527 42.585 42.059 -0.003 0.000 1.179 19 L HN 0.407 8.637 8.230 0.000 0.000 0.429 20 K N 1.768 122.165 120.400 -0.006 0.000 2.395 20 K HA 0.473 4.793 4.320 -0.000 0.000 0.245 20 K C -1.082 175.516 176.600 -0.003 0.000 1.017 20 K CA -0.972 55.311 56.287 -0.007 0.000 0.852 20 K CB 2.319 34.812 32.500 -0.012 0.000 1.311 20 K HN 0.278 8.528 8.250 0.000 0.000 0.452 21 E N 0.948 121.146 120.200 -0.004 0.000 2.109 21 E HA 0.473 4.822 4.350 -0.000 0.000 0.278 21 E C -1.722 174.877 176.600 -0.003 0.000 0.954 21 E CA -0.358 56.041 56.400 -0.001 0.000 0.779 21 E CB 1.434 31.134 29.700 -0.000 0.000 1.093 21 E HN 0.599 8.959 8.360 0.000 0.000 0.401 22 A N 3.799 126.618 122.820 -0.002 0.000 2.413 22 A HA 0.649 4.968 4.320 -0.000 0.000 0.307 22 A C -1.538 176.044 177.584 -0.004 0.000 1.087 22 A CA -0.821 51.213 52.037 -0.004 0.000 0.750 22 A CB 1.043 20.041 19.000 -0.004 0.000 1.296 22 A HN 0.593 8.743 8.150 0.000 0.000 0.423 23 L N 1.880 123.099 121.223 -0.007 0.000 2.276 23 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 23 L C -0.609 176.254 176.870 -0.012 0.000 1.061 23 L CA -0.167 54.668 54.840 -0.008 0.000 0.807 23 L CB 0.545 42.598 42.059 -0.010 0.000 1.177 23 L HN 0.589 8.819 8.230 0.000 0.000 0.429 24 L N 5.200 126.415 121.223 -0.013 0.000 2.407 24 L HA 0.222 4.561 4.340 -0.000 0.000 0.282 24 L C -0.334 176.524 176.870 -0.020 0.000 1.110 24 L CA 0.059 54.889 54.840 -0.017 0.000 0.863 24 L CB 0.113 42.160 42.059 -0.020 0.000 1.207 24 L HN 0.593 8.823 8.230 0.000 0.000 0.454 25 D N 2.099 122.487 120.400 -0.020 0.000 2.461 25 D HA 0.112 4.752 4.640 -0.000 0.000 0.240 25 D C 1.173 177.460 176.300 -0.022 0.000 1.094 25 D CA -0.333 53.654 54.000 -0.022 0.000 0.868 25 D CB 1.578 42.364 40.800 -0.022 0.000 1.062 25 D HN 0.570 8.940 8.370 0.000 0.000 0.530 26 T N -0.250 114.290 114.554 -0.023 0.000 3.072 26 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 26 T C 1.620 176.307 174.700 -0.020 0.000 1.127 26 T CA 0.568 62.656 62.100 -0.019 0.000 1.107 26 T CB 0.172 69.029 68.868 -0.018 0.000 0.910 26 T HN 0.295 8.535 8.240 0.000 0.000 0.513 27 G N 0.576 109.360 108.800 -0.026 0.000 3.042 27 G HA2 0.511 4.471 3.960 -0.000 0.000 0.212 27 G HA3 0.511 4.471 3.960 -0.000 0.000 0.212 27 G C 0.454 175.336 174.900 -0.029 0.000 1.166 27 G CA 0.018 45.101 45.100 -0.029 0.000 0.767 27 G HN 0.788 9.078 8.290 0.000 0.000 0.546 28 A N 0.473 123.278 122.820 -0.026 0.000 2.260 28 A HA 0.533 4.853 4.320 -0.000 0.000 0.314 28 A C 0.642 178.216 177.584 -0.017 0.000 1.257 28 A CA -0.455 51.567 52.037 -0.025 0.000 0.871 28 A CB 0.830 19.815 19.000 -0.024 0.000 1.166 28 A HN 0.032 8.182 8.150 0.000 0.000 0.522 29 D N 0.935 121.325 120.400 -0.016 0.000 2.144 29 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 29 D C 0.201 176.501 176.300 -0.001 0.000 0.978 29 D CA 1.536 55.532 54.000 -0.007 0.000 0.833 29 D CB 0.255 41.052 40.800 -0.005 0.000 0.961 29 D HN 0.666 9.036 8.370 0.000 0.000 0.470 30 D N -0.643 119.756 120.400 -0.002 0.000 2.449 30 D HA 0.264 4.903 4.640 -0.000 0.000 0.250 30 D C -0.328 175.974 176.300 0.004 0.000 1.050 30 D CA -0.342 53.662 54.000 0.007 0.000 1.024 30 D CB 1.337 42.145 40.800 0.013 0.000 1.218 30 D HN -0.248 8.122 8.370 0.000 0.000 0.566 31 T N 0.566 115.128 114.554 0.012 0.000 2.767 31 T HA 0.415 4.764 4.350 -0.000 0.000 0.284 31 T C -0.235 174.473 174.700 0.013 0.000 0.973 31 T CA -0.508 61.598 62.100 0.010 0.000 0.996 31 T CB 0.995 69.872 68.868 0.015 0.000 0.927 31 T HN 0.044 8.284 8.240 0.000 0.000 0.456 32 V N 5.641 125.557 119.914 0.004 0.000 2.407 32 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 32 V C -0.415 175.677 176.094 -0.002 0.000 1.018 32 V CA -0.941 61.361 62.300 0.003 0.000 0.842 32 V CB 1.303 33.123 31.823 -0.007 0.000 0.996 32 V HN 0.717 8.907 8.190 0.000 0.000 0.426 33 I N 3.876 124.445 120.570 -0.001 0.000 2.460 33 I HA 0.385 4.554 4.170 -0.000 0.000 0.298 33 I C 0.764 176.870 176.117 -0.018 0.000 0.989 33 I CA -0.726 60.567 61.300 -0.012 0.000 1.173 33 I CB 1.917 39.905 38.000 -0.019 0.000 1.338 33 I HN 0.837 9.047 8.210 0.000 0.000 0.456 34 E N 3.377 123.564 120.200 -0.021 0.000 2.436 34 E HA -0.043 4.306 4.350 -0.000 0.000 0.262 34 E C -0.271 176.310 176.600 -0.032 0.000 1.063 34 E CA -0.506 55.879 56.400 -0.024 0.000 0.944 34 E CB 0.573 30.260 29.700 -0.022 0.000 0.950 34 E HN 0.389 8.749 8.360 0.000 0.000 0.444 35 E N 2.839 123.018 120.200 -0.034 0.000 2.905 35 E HA -0.081 4.268 4.350 -0.000 0.000 0.240 35 E C -0.602 175.970 176.600 -0.046 0.000 0.990 35 E CA 0.835 57.210 56.400 -0.042 0.000 0.954 35 E CB -0.177 29.500 29.700 -0.039 0.000 0.908 35 E HN 0.533 8.893 8.360 0.000 0.000 0.532 36 M N 1.194 120.757 119.600 -0.062 0.000 2.470 36 M HA 0.455 4.934 4.480 -0.000 0.000 0.285 36 M C -0.491 175.755 176.300 -0.090 0.000 1.213 36 M CA -0.393 54.865 55.300 -0.070 0.000 0.901 36 M CB 1.412 33.967 32.600 -0.075 0.000 1.718 36 M HN 0.173 8.463 8.290 0.000 0.000 0.469 37 N N 3.727 122.385 118.700 -0.070 0.000 2.671 37 N HA 0.487 5.227 4.740 -0.000 0.000 0.274 37 N C -0.897 174.555 175.510 -0.097 0.000 1.188 37 N CA -0.164 52.851 53.050 -0.058 0.000 1.065 37 N CB -0.438 38.036 38.487 -0.022 0.000 1.415 37 N HN 0.605 8.985 8.380 0.000 0.000 0.511 38 L N 1.986 123.085 121.223 -0.206 0.000 2.305 38 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 38 L C -1.556 175.221 176.870 -0.155 0.000 1.085 38 L CA -1.602 53.043 54.840 -0.325 0.000 0.813 38 L CB 1.504 43.079 42.059 -0.807 0.000 1.157 38 L HN 0.466 8.696 8.230 0.000 0.000 0.436 39 P HA 0.475 4.895 4.420 0.000 0.000 0.277 39 P C -0.137 177.260 177.300 0.162 0.000 1.240 39 P CA 0.049 63.192 63.100 0.072 0.000 0.798 39 P CB 1.674 33.397 31.700 0.038 0.000 0.979 40 G N -1.090 107.847 108.800 0.228 0.000 2.408 40 G HA2 0.361 4.320 3.960 -0.000 0.000 0.682 40 G HA3 0.361 4.320 3.960 -0.000 0.000 0.682 40 G C -0.798 174.292 174.900 0.317 0.000 1.303 40 G CA -0.306 44.944 45.100 0.251 0.000 0.966 40 G HN 0.657 8.947 8.290 0.000 0.000 0.560 41 K N -0.223 120.283 120.400 0.175 0.000 2.144 41 K HA 0.769 5.088 4.320 -0.000 0.000 0.270 41 K C 0.320 176.918 176.600 -0.003 0.000 1.005 41 K CA 0.436 56.728 56.287 0.008 0.000 0.932 41 K CB 0.804 33.261 32.500 -0.072 0.000 1.021 41 K HN 1.792 10.042 8.250 0.000 0.000 0.462 42 W N -1.822 119.338 121.300 -0.233 0.000 3.032 42 W HA 0.777 5.438 4.660 0.002 0.000 0.341 42 W C -0.482 175.888 176.519 -0.248 0.000 1.202 42 W CA -0.757 56.318 57.345 -0.451 0.000 1.132 42 W CB 0.653 29.541 29.460 -0.954 0.000 1.465 42 W HN 0.809 8.989 8.180 0.000 0.000 0.576 43 K N 2.324 122.803 120.400 0.131 0.000 2.426 43 K HA 0.580 4.900 4.320 -0.000 0.000 0.254 43 K C -2.821 173.957 176.600 0.297 0.000 0.936 43 K CA -1.699 54.638 56.287 0.083 0.000 0.801 43 K CB 1.145 33.652 32.500 0.011 0.000 1.139 43 K HN 0.341 8.591 8.250 0.000 0.000 0.424 44 P HA 0.251 4.671 4.420 0.000 0.000 0.268 44 P C -0.928 176.461 177.300 0.148 0.000 1.205 44 P CA -0.002 63.285 63.100 0.313 0.000 0.771 44 P CB 0.841 32.716 31.700 0.290 0.000 0.858 45 K N 2.191 122.657 120.400 0.111 0.000 2.556 45 K HA 0.541 4.861 4.320 -0.000 0.000 0.274 45 K C -1.248 175.408 176.600 0.093 0.000 0.966 45 K CA -0.780 55.560 56.287 0.088 0.000 0.865 45 K CB 1.815 34.361 32.500 0.078 0.000 1.444 45 K HN 0.400 8.650 8.250 0.000 0.000 0.433 46 M N 4.936 124.610 119.600 0.122 0.000 2.134 46 M HA 0.415 4.895 4.480 -0.000 0.000 0.310 46 M C -0.597 175.873 176.300 0.284 0.000 0.966 46 M CA -0.855 54.565 55.300 0.199 0.000 0.922 46 M CB 1.310 34.023 32.600 0.188 0.000 1.537 46 M HN 0.462 8.752 8.290 0.000 0.000 0.424 47 I N -0.017 120.665 120.570 0.186 0.000 2.441 47 I HA 0.908 5.077 4.170 -0.000 0.000 0.295 47 I C 0.122 176.051 176.117 -0.313 0.000 0.994 47 I CA -0.778 60.534 61.300 0.021 0.000 1.144 47 I CB 1.702 39.687 38.000 -0.024 0.000 1.314 47 I HN 0.654 8.864 8.210 0.000 0.000 0.445 48 G N 3.120 111.461 108.800 -0.764 0.000 2.379 48 G HA2 0.669 4.629 3.960 -0.000 0.000 0.327 48 G HA3 0.669 4.629 3.960 -0.000 0.000 0.327 48 G C -0.289 174.251 174.900 -0.602 0.000 1.145 48 G CA -0.395 43.850 45.100 -1.425 0.000 0.905 48 G HN 1.016 9.306 8.290 0.000 0.000 0.466 49 G N 0.535 109.072 108.800 -0.439 0.000 3.302 49 G HA2 0.499 4.459 3.960 -0.000 0.000 0.170 49 G HA3 0.499 4.459 3.960 -0.000 0.000 0.170 49 G C -0.572 174.226 174.900 -0.169 0.000 1.119 49 G CA -0.716 44.247 45.100 -0.229 0.000 0.826 49 G HN 0.528 8.818 8.290 0.000 0.000 0.646 50 I N 1.581 122.088 120.570 -0.104 0.000 2.395 50 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 50 I C 1.478 177.564 176.117 -0.052 0.000 1.023 50 I CA 1.202 62.463 61.300 -0.065 0.000 1.350 50 I CB 0.150 38.122 38.000 -0.046 0.000 1.409 50 I HN 1.105 9.315 8.210 0.000 0.000 0.507 51 G N 4.631 113.413 108.800 -0.029 0.000 2.420 51 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.221 51 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.221 51 G C 0.454 175.364 174.900 0.016 0.000 1.117 51 G CA 0.257 45.353 45.100 -0.007 0.000 0.657 51 G HN 1.397 9.687 8.290 0.000 0.000 0.512 52 G N -1.251 107.541 108.800 -0.013 0.000 2.404 52 G HA2 0.549 4.509 3.960 -0.000 0.000 0.253 52 G HA3 0.549 4.509 3.960 -0.000 0.000 0.253 52 G C -1.405 173.471 174.900 -0.041 0.000 1.253 52 G CA -0.086 45.059 45.100 0.074 0.000 0.917 52 G HN 0.866 9.156 8.290 0.000 0.000 0.480 53 F N 0.755 120.705 119.950 0.000 0.000 2.507 53 F HA 0.824 5.350 4.527 -0.001 0.000 0.327 53 F C 0.702 176.502 175.800 -0.000 0.000 1.068 53 F CA -0.802 57.198 58.000 0.001 0.000 0.965 53 F CB 2.004 41.006 39.000 0.003 0.000 1.192 53 F HN 0.573 8.873 8.300 0.000 0.000 0.476 54 I N -0.658 120.008 120.570 0.161 0.000 2.769 54 I HA 0.538 4.708 4.170 -0.000 0.000 0.298 54 I C -1.097 175.076 176.117 0.092 0.000 1.128 54 I CA -1.103 60.252 61.300 0.091 0.000 1.031 54 I CB 2.212 40.231 38.000 0.032 0.000 1.235 54 I HN 0.450 8.660 8.210 0.000 0.000 0.423 55 K N 4.508 124.944 120.400 0.061 0.000 2.205 55 K HA 0.656 4.975 4.320 -0.000 0.000 0.279 55 K C -0.728 175.877 176.600 0.010 0.000 1.027 55 K CA -0.514 55.802 56.287 0.048 0.000 0.932 55 K CB 1.444 33.967 32.500 0.039 0.000 1.032 55 K HN 0.690 8.940 8.250 0.000 0.000 0.466 56 V N 0.765 120.683 119.914 0.007 0.000 3.141 56 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 56 V C -1.044 175.007 176.094 -0.072 0.000 1.157 56 V CA -1.272 61.008 62.300 -0.034 0.000 1.041 56 V CB 1.805 33.626 31.823 -0.002 0.000 1.071 56 V HN 0.781 8.971 8.190 0.000 0.000 0.441 57 R N 1.275 121.683 120.500 -0.154 0.000 2.387 57 R HA 0.491 4.830 4.340 -0.000 0.000 0.314 57 R C -0.750 175.479 176.300 -0.119 0.000 0.958 57 R CA -0.456 55.480 56.100 -0.274 0.000 0.846 57 R CB 1.898 31.694 30.300 -0.841 0.000 1.147 57 R HN 0.885 9.155 8.270 0.000 0.000 0.447 58 Q N 3.607 123.389 119.800 -0.030 0.000 2.322 58 Q HA 0.189 4.528 4.340 -0.000 0.000 0.256 58 Q C -1.387 174.572 176.000 -0.069 0.000 0.960 58 Q CA -0.331 55.477 55.803 0.008 0.000 0.934 58 Q CB 0.649 29.418 28.738 0.052 0.000 1.200 58 Q HN 0.525 8.795 8.270 0.000 0.000 0.435 59 Y N 2.401 122.768 120.300 0.112 0.000 2.352 59 Y HA 0.326 4.875 4.550 -0.002 0.000 0.339 59 Y C -0.186 175.758 175.900 0.073 0.000 0.992 59 Y CA -0.714 57.453 58.100 0.111 0.000 1.100 59 Y CB 1.543 40.053 38.460 0.084 0.000 1.192 59 Y HN 0.592 8.872 8.280 0.000 0.000 0.458 60 D N 2.175 122.698 120.400 0.204 0.000 2.272 60 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 60 D C -0.317 176.051 176.300 0.113 0.000 0.990 60 D CA -0.320 53.756 54.000 0.126 0.000 0.931 60 D CB 1.297 42.147 40.800 0.083 0.000 1.195 60 D HN 0.462 8.832 8.370 0.000 0.000 0.477 61 Q N 0.041 119.889 119.800 0.079 0.000 2.453 61 Q HA -0.165 4.174 4.340 -0.000 0.000 0.294 61 Q C -0.527 175.508 176.000 0.058 0.000 1.295 61 Q CA 0.646 56.485 55.803 0.060 0.000 0.853 61 Q CB -1.168 27.601 28.738 0.053 0.000 1.193 61 Q HN 0.436 8.706 8.270 0.000 0.000 0.461 62 I N 1.429 122.035 120.570 0.060 0.000 2.325 62 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 62 I C -1.885 174.246 176.117 0.023 0.000 1.019 62 I CA -2.263 59.059 61.300 0.037 0.000 1.302 62 I CB 0.932 38.949 38.000 0.029 0.000 1.401 62 I HN -0.158 8.052 8.210 0.000 0.000 0.485 63 P HA 0.213 4.633 4.420 0.000 0.000 0.276 63 P C -0.783 176.521 177.300 0.007 0.000 1.253 63 P CA -0.087 63.020 63.100 0.013 0.000 0.766 63 P CB 0.820 32.526 31.700 0.009 0.000 0.845 64 V N 3.487 123.409 119.914 0.014 0.000 2.525 64 V HA 0.282 4.401 4.120 -0.000 0.000 0.299 64 V C 0.062 176.169 176.094 0.022 0.000 1.034 64 V CA -0.637 61.670 62.300 0.012 0.000 0.863 64 V CB 1.844 33.674 31.823 0.012 0.000 0.999 64 V HN 0.459 8.649 8.190 0.000 0.000 0.423 65 E N 4.840 125.052 120.200 0.021 0.000 2.115 65 E HA 0.580 4.930 4.350 -0.000 0.000 0.282 65 E C -0.892 175.734 176.600 0.043 0.000 0.987 65 E CA -0.319 56.102 56.400 0.034 0.000 0.797 65 E CB 0.940 30.654 29.700 0.022 0.000 1.086 65 E HN 0.628 8.988 8.360 0.000 0.000 0.397 69 H N 1.747 120.818 119.070 0.003 0.000 2.581 69 H HA 0.277 4.833 4.556 -0.000 0.000 0.308 69 H C -0.310 175.020 175.328 0.003 0.000 1.040 69 H CA -0.279 55.771 56.048 0.003 0.000 1.231 69 H CB 1.238 31.003 29.762 0.004 0.000 1.396 69 H HN 0.098 8.378 8.280 0.000 0.000 0.467 70 K N 2.403 122.843 120.400 0.067 0.000 2.349 70 K HA 0.477 4.797 4.320 -0.000 0.000 0.288 70 K C -0.257 176.377 176.600 0.056 0.000 1.058 70 K CA -0.251 56.063 56.287 0.046 0.000 0.953 70 K CB 0.951 33.460 32.500 0.016 0.000 0.997 70 K HN 0.532 8.782 8.250 0.000 0.000 0.477 71 A N 3.643 126.492 122.820 0.047 0.000 2.527 71 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 71 A C -1.382 176.220 177.584 0.030 0.000 1.117 71 A CA -0.838 51.223 52.037 0.040 0.000 0.723 71 A CB 1.347 20.371 19.000 0.040 0.000 1.313 71 A HN 0.762 8.912 8.150 0.000 0.000 0.411 72 I N 0.169 120.756 120.570 0.028 0.000 2.649 72 I HA 0.659 4.829 4.170 -0.000 0.000 0.289 72 I C -0.140 175.996 176.117 0.031 0.000 1.222 72 I CA 0.352 61.669 61.300 0.028 0.000 1.046 72 I CB 1.868 39.883 38.000 0.026 0.000 1.272 72 I HN 1.275 9.485 8.210 0.000 0.000 0.425 73 G N 3.682 112.504 108.800 0.036 0.000 2.428 73 G HA2 0.258 4.218 3.960 -0.000 0.000 0.305 73 G HA3 0.258 4.218 3.960 -0.000 0.000 0.305 73 G C -1.270 173.662 174.900 0.055 0.000 1.260 73 G CA -0.517 44.607 45.100 0.041 0.000 0.853 73 G HN 0.423 8.713 8.290 0.000 0.000 0.480 74 T N 0.376 114.964 114.554 0.057 0.000 2.870 74 T HA 0.482 4.832 4.350 -0.000 0.000 0.300 74 T C -0.208 174.538 174.700 0.077 0.000 0.989 74 T CA 0.199 62.344 62.100 0.075 0.000 1.139 74 T CB 1.119 70.025 68.868 0.063 0.000 0.920 74 T HN 0.598 8.838 8.240 0.000 0.000 0.537 75 V N 5.137 125.118 119.914 0.112 0.000 2.577 75 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 75 V C -0.287 175.896 176.094 0.149 0.000 1.042 75 V CA -0.891 61.470 62.300 0.102 0.000 0.872 75 V CB 1.764 33.632 31.823 0.075 0.000 0.998 75 V HN 0.713 8.903 8.190 0.000 0.000 0.423 76 L N 5.160 126.440 121.223 0.097 0.000 2.275 76 L HA 0.640 4.980 4.340 -0.000 0.000 0.288 76 L C -0.555 176.359 176.870 0.073 0.000 1.046 76 L CA -0.737 54.157 54.840 0.089 0.000 0.805 76 L CB 1.683 43.770 42.059 0.047 0.000 1.193 76 L HN 0.335 8.565 8.230 0.000 0.000 0.426 77 V N 2.429 122.396 119.914 0.088 0.000 2.398 77 V HA 0.895 5.014 4.120 -0.000 0.000 0.286 77 V C 0.457 176.538 176.094 -0.022 0.000 1.026 77 V CA -0.244 62.078 62.300 0.037 0.000 0.868 77 V CB 1.261 33.129 31.823 0.073 0.000 0.982 77 V HN 0.979 9.169 8.190 0.000 0.000 0.443 78 G N 4.701 113.484 108.800 -0.028 0.000 2.548 78 G HA2 0.536 4.495 3.960 -0.000 0.000 0.301 78 G HA3 0.536 4.495 3.960 -0.000 0.000 0.301 78 G C -3.027 171.856 174.900 -0.030 0.000 1.349 78 G CA -0.699 44.378 45.100 -0.038 0.000 0.792 78 G HN 0.400 8.690 8.290 0.000 0.000 0.481 79 P HA 0.140 4.560 4.420 0.000 0.000 0.238 79 P C 0.251 177.541 177.300 -0.016 0.000 1.714 79 P CA 0.320 63.408 63.100 -0.019 0.000 0.908 79 P CB -0.260 31.431 31.700 -0.015 0.000 1.893 80 T N 2.149 116.692 114.554 -0.017 0.000 2.897 80 T HA 0.246 4.596 4.350 -0.000 0.000 0.294 80 T C -0.837 173.853 174.700 -0.015 0.000 1.004 80 T CA -1.773 60.317 62.100 -0.017 0.000 1.106 80 T CB 0.638 69.495 68.868 -0.018 0.000 0.949 80 T HN 0.104 8.344 8.240 0.000 0.000 0.520 81 P HA 0.114 4.534 4.420 0.000 0.000 0.226 81 P C 0.141 177.434 177.300 -0.012 0.000 1.153 81 P CA 0.412 63.505 63.100 -0.012 0.000 0.777 81 P CB 0.279 31.972 31.700 -0.012 0.000 0.794 82 V N -0.158 119.748 119.914 -0.013 0.000 3.048 82 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 82 V C -1.450 174.636 176.094 -0.013 0.000 1.214 82 V CA -1.102 61.191 62.300 -0.012 0.000 0.984 82 V CB 2.274 34.090 31.823 -0.011 0.000 1.054 82 V HN -0.150 8.040 8.190 0.000 0.000 0.430 83 N N 4.730 123.423 118.700 -0.012 0.000 2.497 83 N HA 0.429 5.169 4.740 -0.000 0.000 0.268 83 N C -0.743 174.760 175.510 -0.011 0.000 1.171 83 N CA 0.305 53.348 53.050 -0.012 0.000 0.948 83 N CB 1.065 39.545 38.487 -0.011 0.000 1.069 83 N HN 0.577 8.957 8.380 0.000 0.000 0.460 84 I N 3.290 123.853 120.570 -0.011 0.000 2.418 84 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 84 I C -0.207 175.905 176.117 -0.009 0.000 1.008 84 I CA -0.716 60.577 61.300 -0.012 0.000 1.104 84 I CB 1.621 39.611 38.000 -0.016 0.000 1.264 84 I HN 0.164 8.374 8.210 0.000 0.000 0.438 85 I N 5.680 126.244 120.570 -0.009 0.000 2.297 85 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 85 I C 0.934 177.046 176.117 -0.009 0.000 1.033 85 I CA 0.164 61.460 61.300 -0.007 0.000 1.253 85 I CB 0.653 38.648 38.000 -0.008 0.000 1.396 85 I HN 0.609 8.819 8.210 0.000 0.000 0.476 86 G N 5.900 114.697 108.800 -0.005 0.000 2.537 86 G HA2 0.328 4.288 3.960 -0.000 0.000 0.297 86 G HA3 0.328 4.288 3.960 -0.000 0.000 0.297 86 G C 0.921 175.817 174.900 -0.006 0.000 1.310 86 G CA -0.503 44.593 45.100 -0.007 0.000 1.027 86 G HN 0.572 8.862 8.290 0.000 0.000 0.505 87 R N 0.127 120.624 120.500 -0.005 0.000 2.152 87 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 87 R C 2.391 178.691 176.300 0.001 0.000 1.117 87 R CA 1.385 57.483 56.100 -0.004 0.000 0.981 87 R CB -0.154 30.144 30.300 -0.003 0.000 0.870 87 R HN 0.711 8.981 8.270 0.000 0.000 0.451 88 N N 1.107 119.810 118.700 0.005 0.000 2.223 88 N HA -0.190 4.550 4.740 -0.000 0.000 0.185 88 N C 1.565 177.081 175.510 0.011 0.000 1.016 88 N CA 1.410 54.467 53.050 0.010 0.000 0.863 88 N CB -0.251 38.246 38.487 0.016 0.000 0.983 88 N HN 0.294 8.674 8.380 0.000 0.000 0.429 89 L N -0.201 121.027 121.223 0.008 0.000 2.408 89 L HA 0.220 4.559 4.340 -0.000 0.000 0.215 89 L C 2.419 179.288 176.870 -0.002 0.000 1.081 89 L CA 0.023 54.867 54.840 0.008 0.000 0.840 89 L CB -0.105 41.959 42.059 0.010 0.000 1.002 89 L HN 0.003 8.233 8.230 0.000 0.000 0.468 90 L N 0.133 121.351 121.223 -0.009 0.000 2.093 90 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 90 L C 2.774 179.632 176.870 -0.022 0.000 1.085 90 L CA 1.851 56.678 54.840 -0.023 0.000 0.755 90 L CB -0.803 41.243 42.059 -0.022 0.000 0.904 90 L HN 0.434 8.664 8.230 0.000 0.000 0.435 91 T N -3.557 110.991 114.554 -0.009 0.000 2.867 91 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 91 T C 1.715 176.415 174.700 -0.001 0.000 1.057 91 T CA 0.917 63.014 62.100 -0.005 0.000 1.136 91 T CB -0.232 68.637 68.868 0.001 0.000 0.874 91 T HN 0.389 8.629 8.240 0.000 0.000 0.466 92 Q N 0.916 120.719 119.800 0.004 0.000 2.230 92 Q HA 0.148 4.487 4.340 -0.000 0.000 0.202 92 Q C 2.252 178.267 176.000 0.024 0.000 0.963 92 Q CA 1.151 56.964 55.803 0.017 0.000 0.866 92 Q CB -0.387 28.365 28.738 0.023 0.000 0.931 92 Q HN 0.843 9.113 8.270 0.000 0.000 0.452 93 I N -3.571 116.997 120.570 -0.004 0.000 3.875 93 I HA 0.366 4.536 4.170 -0.000 0.000 0.329 93 I C 0.757 176.828 176.117 -0.076 0.000 1.295 93 I CA 0.060 61.339 61.300 -0.035 0.000 1.129 93 I CB -0.311 37.598 38.000 -0.152 0.000 1.008 93 I HN 0.056 8.266 8.210 0.000 0.000 0.413 97 L N 1.729 122.974 121.223 0.037 0.000 2.295 97 L HA 0.662 5.001 4.340 -0.000 0.000 0.285 97 L C -0.531 176.406 176.870 0.111 0.000 1.035 97 L CA -0.780 54.110 54.840 0.084 0.000 0.806 97 L CB 1.316 43.448 42.059 0.122 0.000 1.214 97 L HN 0.714 8.944 8.230 0.000 0.000 0.426 98 N N 3.361 122.140 118.700 0.132 0.000 2.249 98 N HA 0.761 5.501 4.740 -0.000 0.000 0.296 98 N C -1.165 174.471 175.510 0.210 0.000 1.051 98 N CA -0.468 52.629 53.050 0.078 0.000 0.815 98 N CB 2.111 40.606 38.487 0.012 0.000 1.487 98 N HN 0.405 8.785 8.380 0.000 0.000 0.475 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 8.300 8.300 0.000 0.000 0.574