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 1utv_1_F DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.726 174.700 0.044 0.000 0.000 5 T CA 0.000 62.120 62.100 0.033 0.000 0.000 5 T CB 0.000 68.880 68.868 0.020 0.000 0.000 6 N N 1.013 119.744 118.700 0.051 0.000 2.321 6 N HA 0.309 5.049 4.740 -0.001 0.000 0.242 6 N C -0.223 175.341 175.510 0.089 0.000 1.141 6 N CA -0.277 52.812 53.050 0.065 0.000 0.864 6 N CB 0.431 38.947 38.487 0.049 0.000 1.100 6 N HN 0.273 8.653 8.380 -0.000 0.000 0.510 7 S N 0.095 115.859 115.700 0.106 0.000 2.600 7 S HA 0.028 4.498 4.470 -0.001 0.000 0.265 7 S C 0.025 174.734 174.600 0.181 0.000 1.325 7 S CA -0.345 57.937 58.200 0.136 0.000 1.002 7 S CB 0.864 64.162 63.200 0.162 0.000 0.921 7 S HN 0.236 8.546 8.310 -0.000 0.000 0.554 8 D N 0.663 121.171 120.400 0.179 0.000 2.390 8 D HA 0.282 4.922 4.640 -0.001 0.000 0.236 8 D C -0.401 176.008 176.300 0.181 0.000 1.189 8 D CA 0.776 54.850 54.000 0.124 0.000 0.887 8 D CB 0.362 41.236 40.800 0.122 0.000 1.198 8 D HN 0.387 8.757 8.370 -0.000 0.000 0.444 9 F N -1.201 118.748 119.950 -0.002 0.000 2.643 9 F HA 0.559 5.086 4.527 -0.001 0.000 0.314 9 F C -0.915 174.814 175.800 -0.119 0.000 1.096 9 F CA -1.197 56.734 58.000 -0.114 0.000 0.953 9 F CB 0.791 39.739 39.000 -0.087 0.000 1.345 9 F HN 0.092 8.392 8.300 -0.000 0.000 0.468 10 V N -0.072 119.858 119.914 0.027 0.000 2.815 10 V HA 0.899 5.018 4.120 -0.001 0.000 0.314 10 V C -1.208 174.971 176.094 0.142 0.000 1.064 10 V CA -1.066 61.217 62.300 -0.029 0.000 0.952 10 V CB 1.394 33.153 31.823 -0.108 0.000 1.020 10 V HN 0.870 9.060 8.190 -0.000 0.000 0.439 11 V N 4.453 124.411 119.914 0.074 0.000 2.459 11 V HA 0.609 4.729 4.120 -0.001 0.000 0.295 11 V C -0.347 175.743 176.094 -0.006 0.000 1.029 11 V CA -0.259 62.086 62.300 0.076 0.000 0.874 11 V CB 1.257 33.141 31.823 0.102 0.000 0.985 11 V HN 0.814 9.004 8.190 -0.000 0.000 0.438 12 I N 4.480 125.056 120.570 0.009 0.000 2.478 12 I HA 0.463 4.632 4.170 -0.001 0.000 0.287 12 I C -0.318 175.824 176.117 0.042 0.000 1.042 12 I CA -0.344 60.957 61.300 0.003 0.000 1.067 12 I CB 1.848 39.840 38.000 -0.014 0.000 1.233 12 I HN 0.503 8.713 8.210 -0.000 0.000 0.431 13 K N 5.425 125.879 120.400 0.090 0.000 2.265 13 K HA 0.786 5.106 4.320 -0.001 0.000 0.267 13 K C -0.453 176.198 176.600 0.086 0.000 0.994 13 K CA -0.567 55.784 56.287 0.106 0.000 0.860 13 K CB 1.453 34.057 32.500 0.173 0.000 1.099 13 K HN 0.725 8.975 8.250 -0.000 0.000 0.448 14 A N 5.202 128.051 122.820 0.049 0.000 2.454 14 A HA 0.199 4.519 4.320 -0.001 0.000 0.260 14 A C 0.616 178.222 177.584 0.036 0.000 1.106 14 A CA -0.259 51.799 52.037 0.035 0.000 0.780 14 A CB -0.027 18.984 19.000 0.017 0.000 1.044 14 A HN 0.936 9.086 8.150 -0.000 0.000 0.498 15 L N 1.529 122.774 121.223 0.037 0.000 2.607 15 L HA 0.200 4.540 4.340 -0.001 0.000 0.228 15 L C 0.808 177.687 176.870 0.015 0.000 1.123 15 L CA 0.334 55.190 54.840 0.026 0.000 0.890 15 L CB -0.524 41.556 42.059 0.034 0.000 1.103 15 L HN 0.955 9.185 8.230 -0.000 0.000 0.468 16 E N -2.228 117.980 120.200 0.013 0.000 2.437 16 E HA 0.258 4.607 4.350 -0.001 0.000 0.280 16 E C -1.547 175.057 176.600 0.006 0.000 1.044 16 E CA -0.976 55.429 56.400 0.008 0.000 0.826 16 E CB 0.999 30.704 29.700 0.008 0.000 1.358 16 E HN -0.236 8.124 8.360 -0.000 0.000 0.459 17 D N -0.105 120.297 120.400 0.003 0.000 2.382 17 D HA 0.347 4.986 4.640 -0.001 0.000 0.240 17 D C 0.963 177.263 176.300 -0.001 0.000 1.146 17 D CA 1.760 55.761 54.000 0.001 0.000 0.897 17 D CB 1.042 41.842 40.800 0.000 0.000 1.197 17 D HN 0.850 9.220 8.370 -0.000 0.000 0.432 18 G N 0.466 109.263 108.800 -0.004 0.000 2.143 18 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.248 18 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.248 18 G C 0.325 175.218 174.900 -0.012 0.000 0.991 18 G CA 0.057 45.152 45.100 -0.008 0.000 0.689 18 G HN 0.485 8.775 8.290 -0.000 0.000 0.522 19 V N 1.009 120.917 119.914 -0.011 0.000 2.599 19 V HA 0.110 4.230 4.120 -0.001 0.000 0.300 19 V C 0.860 176.934 176.094 -0.033 0.000 1.034 19 V CA 0.277 62.568 62.300 -0.015 0.000 1.115 19 V CB 0.898 32.717 31.823 -0.007 0.000 0.934 19 V HN 0.453 8.643 8.190 -0.000 0.000 0.485 20 N N 3.416 122.088 118.700 -0.047 0.000 2.424 20 N HA 0.400 5.140 4.740 -0.001 0.000 0.271 20 N C -1.051 174.398 175.510 -0.102 0.000 0.985 20 N CA -0.485 52.515 53.050 -0.083 0.000 0.921 20 N CB 2.116 40.549 38.487 -0.090 0.000 1.149 20 N HN 0.398 8.778 8.380 -0.000 0.000 0.492 21 V N 4.778 124.623 119.914 -0.115 0.000 2.333 21 V HA 0.398 4.518 4.120 -0.001 0.000 0.274 21 V C 0.230 176.206 176.094 -0.197 0.000 1.028 21 V CA -0.481 61.744 62.300 -0.125 0.000 0.851 21 V CB 0.667 32.443 31.823 -0.078 0.000 1.000 21 V HN 0.522 8.712 8.190 -0.000 0.000 0.456 22 I N 4.018 124.423 120.570 -0.275 0.000 2.354 22 I HA 0.535 4.704 4.170 -0.001 0.000 0.292 22 I C 0.951 176.841 176.117 -0.378 0.000 0.989 22 I CA -0.221 60.800 61.300 -0.466 0.000 1.188 22 I CB 1.689 39.191 38.000 -0.831 0.000 1.342 22 I HN 0.670 8.880 8.210 -0.000 0.000 0.457 23 G N 6.942 115.497 108.800 -0.407 0.000 2.333 23 G HA2 0.536 4.495 3.960 -0.001 0.000 0.290 23 G HA3 0.536 4.495 3.960 -0.001 0.000 0.290 23 G C -0.681 174.026 174.900 -0.322 0.000 1.150 23 G CA -0.361 44.533 45.100 -0.344 0.000 0.895 23 G HN 0.260 8.550 8.290 -0.000 0.000 0.444 24 L N 2.115 123.332 121.223 -0.011 0.000 2.334 24 L HA 0.377 4.717 4.340 -0.001 0.000 0.277 24 L C 1.344 178.391 176.870 0.294 0.000 1.075 24 L CA -0.411 54.521 54.840 0.154 0.000 0.804 24 L CB 1.497 43.654 42.059 0.163 0.000 1.174 24 L HN 0.644 8.874 8.230 -0.000 0.000 0.438 25 T N 0.514 115.264 114.554 0.328 0.000 2.888 25 T HA 0.236 4.586 4.350 -0.001 0.000 0.301 25 T C 0.418 175.233 174.700 0.191 0.000 1.001 25 T CA -0.702 61.585 62.100 0.311 0.000 1.147 25 T CB 0.292 69.305 68.868 0.241 0.000 0.931 25 T HN 0.535 8.775 8.240 -0.000 0.000 0.541 26 R N 1.730 122.322 120.500 0.153 0.000 2.623 26 R HA 0.456 4.796 4.340 -0.001 0.000 0.271 26 R C 0.935 177.269 176.300 0.056 0.000 1.043 26 R CA 1.355 57.502 56.100 0.079 0.000 1.083 26 R CB -0.510 29.811 30.300 0.034 0.000 0.974 26 R HN 1.191 9.461 8.270 -0.000 0.000 0.436 27 G N 1.364 110.187 108.800 0.038 0.000 2.318 27 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.367 27 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.367 27 G C 0.123 175.040 174.900 0.029 0.000 1.260 27 G CA -0.127 44.988 45.100 0.025 0.000 1.055 27 G HN 0.702 8.992 8.290 -0.000 0.000 0.484 28 A N -0.702 122.132 122.820 0.024 0.000 2.015 28 A HA 0.321 4.641 4.320 -0.001 0.000 0.219 28 A C 1.024 178.626 177.584 0.030 0.000 1.163 28 A CA 2.511 54.561 52.037 0.022 0.000 0.646 28 A CB -0.362 18.648 19.000 0.017 0.000 0.806 28 A HN 0.779 8.929 8.150 -0.000 0.000 0.448 29 D N -0.882 119.542 120.400 0.041 0.000 2.163 29 D HA 0.496 5.136 4.640 -0.001 0.000 0.248 29 D C -0.893 175.450 176.300 0.072 0.000 1.035 29 D CA 0.230 54.260 54.000 0.051 0.000 0.872 29 D CB 1.129 41.961 40.800 0.054 0.000 1.183 29 D HN -0.037 8.333 8.370 -0.000 0.000 0.445 30 T N 4.023 118.621 114.554 0.072 0.000 3.060 30 T HA 0.375 4.724 4.350 -0.001 0.000 0.367 30 T C -0.114 174.654 174.700 0.112 0.000 1.229 30 T CA -0.814 61.347 62.100 0.102 0.000 1.104 30 T CB 0.237 69.158 68.868 0.088 0.000 1.083 30 T HN 0.371 8.611 8.240 -0.000 0.000 0.524 31 R N 0.943 121.535 120.500 0.153 0.000 2.930 31 R HA 0.695 5.034 4.340 -0.001 0.000 0.257 31 R C -1.193 175.309 176.300 0.337 0.000 1.107 31 R CA -0.885 55.306 56.100 0.152 0.000 0.999 31 R CB 0.839 31.193 30.300 0.090 0.000 1.209 31 R HN 0.085 8.355 8.270 -0.000 0.000 0.486 32 F N 1.821 121.793 119.950 0.036 0.000 2.443 32 F HA 0.176 4.703 4.527 -0.001 0.000 0.353 32 F C 1.348 177.178 175.800 0.050 0.000 1.101 32 F CA -0.521 57.477 58.000 -0.004 0.000 1.226 32 F CB 0.786 39.767 39.000 -0.031 0.000 1.140 32 F HN 0.832 9.132 8.300 -0.000 0.000 0.557 33 H N -0.840 118.365 119.070 0.225 0.000 3.058 33 H HA 0.260 4.816 4.556 -0.001 0.000 0.258 33 H C -0.477 174.962 175.328 0.185 0.000 1.015 33 H CA 0.163 56.312 56.048 0.169 0.000 1.210 33 H CB 0.245 30.086 29.762 0.132 0.000 1.481 33 H HN 0.567 8.847 8.280 -0.000 0.000 0.492 34 H N -0.399 118.475 119.070 -0.327 0.000 3.112 34 H HA 0.496 5.051 4.556 -0.001 0.000 0.347 34 H C -1.740 173.442 175.328 -0.244 0.000 1.188 34 H CA -0.605 55.344 56.048 -0.164 0.000 1.240 34 H CB 1.954 31.679 29.762 -0.062 0.000 1.920 34 H HN 0.163 8.443 8.280 -0.000 0.000 0.535 35 S N 3.222 118.460 115.700 -0.770 0.000 2.707 35 S HA 0.314 4.783 4.470 -0.001 0.000 0.312 35 S C -1.049 173.130 174.600 -0.701 0.000 1.116 35 S CA -0.690 57.166 58.200 -0.573 0.000 1.078 35 S CB 0.761 63.765 63.200 -0.327 0.000 0.997 35 S HN 0.623 8.933 8.310 -0.000 0.000 0.477 36 E N 3.442 123.405 120.200 -0.395 0.000 2.167 36 E HA 0.402 4.752 4.350 -0.001 0.000 0.284 36 E C -1.002 175.537 176.600 -0.102 0.000 1.016 36 E CA -0.343 55.973 56.400 -0.140 0.000 0.817 36 E CB 0.571 30.313 29.700 0.070 0.000 1.080 36 E HN 0.375 8.735 8.360 -0.000 0.000 0.397 37 K N 3.479 123.835 120.400 -0.073 0.000 2.201 37 K HA 0.450 4.770 4.320 -0.001 0.000 0.278 37 K C -0.758 175.828 176.600 -0.022 0.000 1.027 37 K CA -0.178 56.079 56.287 -0.049 0.000 0.909 37 K CB 0.902 33.377 32.500 -0.042 0.000 1.062 37 K HN 0.465 8.715 8.250 -0.000 0.000 0.465 38 L N 2.757 123.969 121.223 -0.018 0.000 2.341 38 L HA 0.410 4.750 4.340 -0.001 0.000 0.278 38 L C -0.399 176.468 176.870 -0.004 0.000 1.005 38 L CA -1.086 53.750 54.840 -0.007 0.000 0.818 38 L CB 1.773 43.829 42.059 -0.004 0.000 1.259 38 L HN 0.547 8.777 8.230 -0.000 0.000 0.418 39 D N 1.944 122.344 120.400 -0.001 0.000 2.387 39 D HA 0.118 4.758 4.640 -0.001 0.000 0.251 39 D C 0.079 176.381 176.300 0.004 0.000 1.141 39 D CA -0.450 53.551 54.000 0.001 0.000 0.987 39 D CB 1.014 41.815 40.800 0.000 0.000 1.116 39 D HN 0.253 8.623 8.370 -0.000 0.000 0.491 40 K N 0.232 120.635 120.400 0.004 0.000 2.466 40 K HA 0.088 4.408 4.320 -0.001 0.000 0.278 40 K C 0.869 177.472 176.600 0.006 0.000 1.048 40 K CA 0.965 57.255 56.287 0.006 0.000 1.088 40 K CB -0.132 32.370 32.500 0.003 0.000 0.884 40 K HN 0.673 8.923 8.250 -0.000 0.000 0.478 41 G N 3.221 112.027 108.800 0.011 0.000 2.217 41 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.246 41 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.246 41 G C -0.170 174.739 174.900 0.014 0.000 0.990 41 G CA 0.103 45.209 45.100 0.010 0.000 0.627 41 G HN 0.686 8.976 8.290 -0.000 0.000 0.522 42 E N 0.069 120.276 120.200 0.013 0.000 2.383 42 E HA 0.455 4.805 4.350 -0.001 0.000 0.264 42 E C -0.128 176.483 176.600 0.020 0.000 1.050 42 E CA -0.196 56.211 56.400 0.012 0.000 0.896 42 E CB 1.875 31.579 29.700 0.007 0.000 0.982 42 E HN 0.132 8.492 8.360 -0.000 0.000 0.424 43 V N 3.912 123.837 119.914 0.017 0.000 2.417 43 V HA 0.269 4.389 4.120 -0.001 0.000 0.291 43 V C -0.621 175.477 176.094 0.007 0.000 1.024 43 V CA -0.759 61.554 62.300 0.023 0.000 0.861 43 V CB 1.380 33.221 31.823 0.029 0.000 0.985 43 V HN 0.425 8.615 8.190 -0.000 0.000 0.436 44 L N 6.789 128.016 121.223 0.006 0.000 2.341 44 L HA 0.701 5.041 4.340 -0.001 0.000 0.278 44 L C -0.748 176.117 176.870 -0.009 0.000 1.005 44 L CA 0.077 54.913 54.840 -0.008 0.000 0.818 44 L CB 1.468 43.521 42.059 -0.009 0.000 1.259 44 L HN 0.564 8.794 8.230 -0.000 0.000 0.418 45 I N 5.426 125.975 120.570 -0.035 0.000 2.355 45 I HA 0.731 4.900 4.170 -0.001 0.000 0.288 45 I C -0.201 175.877 176.117 -0.065 0.000 0.999 45 I CA -0.203 61.069 61.300 -0.046 0.000 1.163 45 I CB 1.619 39.524 38.000 -0.158 0.000 1.316 45 I HN 0.734 8.944 8.210 -0.000 0.000 0.454 46 A N 6.010 128.821 122.820 -0.014 0.000 2.374 46 A HA 0.695 5.015 4.320 -0.001 0.000 0.305 46 A C -0.719 176.825 177.584 -0.068 0.000 1.053 46 A CA -0.629 51.372 52.037 -0.059 0.000 0.726 46 A CB 1.173 20.118 19.000 -0.092 0.000 1.229 46 A HN 0.670 8.820 8.150 -0.000 0.000 0.431 47 Q N 0.636 120.402 119.800 -0.057 0.000 2.221 47 Q HA 0.504 4.843 4.340 -0.001 0.000 0.242 47 Q C -1.086 174.806 176.000 -0.180 0.000 0.940 47 Q CA -0.413 55.369 55.803 -0.035 0.000 0.896 47 Q CB 1.079 29.853 28.738 0.060 0.000 1.226 47 Q HN 0.654 8.924 8.270 -0.000 0.000 0.463 48 F N 0.894 120.897 119.950 0.088 0.000 2.506 48 F HA 0.197 4.724 4.527 -0.000 0.000 0.351 48 F C 1.073 176.911 175.800 0.062 0.000 1.136 48 F CA 0.220 58.261 58.000 0.069 0.000 1.298 48 F CB 0.724 39.753 39.000 0.047 0.000 1.145 48 F HN 0.517 8.817 8.300 -0.000 0.000 0.593 49 T N -2.189 112.517 114.554 0.253 0.000 2.731 49 T HA 0.248 4.598 4.350 -0.001 0.000 0.300 49 T C 0.682 175.427 174.700 0.076 0.000 1.283 49 T CA -0.691 61.493 62.100 0.139 0.000 1.005 49 T CB 1.289 70.233 68.868 0.126 0.000 1.420 49 T HN 0.630 8.870 8.240 -0.000 0.000 0.503 50 E N -0.111 120.081 120.200 -0.014 0.000 2.114 50 E HA -0.282 4.068 4.350 -0.001 0.000 0.199 50 E C 1.388 177.820 176.600 -0.280 0.000 1.008 50 E CA 2.058 58.348 56.400 -0.183 0.000 0.810 50 E CB -0.248 29.257 29.700 -0.325 0.000 0.739 50 E HN 0.768 9.128 8.360 -0.000 0.000 0.456 51 H N -1.595 117.457 119.070 -0.030 0.000 2.562 51 H HA 0.186 4.741 4.556 -0.000 0.000 0.267 51 H C -0.204 175.119 175.328 -0.009 0.000 0.959 51 H CA 0.927 56.907 56.048 -0.112 0.000 1.204 51 H CB 0.848 30.418 29.762 -0.321 0.000 1.430 51 H HN -0.091 8.189 8.280 -0.000 0.000 0.545 52 T N -0.074 114.617 114.554 0.228 0.000 2.833 52 T HA 0.207 4.556 4.350 -0.001 0.000 0.297 52 T C 0.492 175.407 174.700 0.358 0.000 1.015 52 T CA -0.447 61.868 62.100 0.357 0.000 0.963 52 T CB 1.332 70.430 68.868 0.383 0.000 0.955 52 T HN 0.292 8.532 8.240 -0.000 0.000 0.449 53 S N 1.005 116.879 115.700 0.290 0.000 2.603 53 S HA 0.644 5.114 4.470 -0.001 0.000 0.232 53 S C 0.477 175.173 174.600 0.160 0.000 1.016 53 S CA -0.357 57.953 58.200 0.184 0.000 0.976 53 S CB 0.507 63.739 63.200 0.054 0.000 0.921 53 S HN 0.845 9.155 8.310 -0.000 0.000 0.516 54 A N 0.900 123.905 122.820 0.308 0.000 2.520 54 A HA 0.795 5.114 4.320 -0.001 0.000 0.298 54 A C -1.356 176.389 177.584 0.268 0.000 1.051 54 A CA -0.701 51.512 52.037 0.293 0.000 0.690 54 A CB 1.105 20.194 19.000 0.148 0.000 1.281 54 A HN 0.389 8.539 8.150 -0.000 0.000 0.402 55 I N 1.535 122.248 120.570 0.239 0.000 2.466 55 I HA 0.410 4.579 4.170 -0.001 0.000 0.289 55 I C -0.200 175.930 176.117 0.021 0.000 1.026 55 I CA -0.426 60.911 61.300 0.062 0.000 1.078 55 I CB 2.183 40.168 38.000 -0.024 0.000 1.249 55 I HN 0.681 8.891 8.210 -0.000 0.000 0.429 56 K N 6.029 126.393 120.400 -0.059 0.000 2.244 56 K HA 0.691 5.011 4.320 -0.001 0.000 0.260 56 K C -1.454 175.096 176.600 -0.084 0.000 0.951 56 K CA -0.533 55.721 56.287 -0.055 0.000 0.826 56 K CB 1.831 34.294 32.500 -0.062 0.000 1.108 56 K HN 0.394 8.644 8.250 -0.000 0.000 0.433 57 V N 5.015 124.902 119.914 -0.044 0.000 2.417 57 V HA 0.456 4.576 4.120 -0.001 0.000 0.291 57 V C -0.176 175.902 176.094 -0.027 0.000 1.024 57 V CA -0.828 61.445 62.300 -0.045 0.000 0.861 57 V CB 1.311 33.116 31.823 -0.030 0.000 0.985 57 V HN 0.752 8.942 8.190 -0.000 0.000 0.436 58 R N 3.011 123.491 120.500 -0.033 0.000 2.445 58 R HA 0.745 5.085 4.340 -0.001 0.000 0.308 58 R C 0.280 176.575 176.300 -0.009 0.000 0.961 58 R CA -0.018 56.075 56.100 -0.012 0.000 0.862 58 R CB 1.958 32.254 30.300 -0.007 0.000 1.144 58 R HN 1.120 9.390 8.270 -0.000 0.000 0.447 59 G N 1.999 110.800 108.800 0.002 0.000 2.541 59 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.686 59 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.686 59 G C -1.299 173.608 174.900 0.011 0.000 1.286 59 G CA -0.938 44.165 45.100 0.005 0.000 0.894 59 G HN 0.516 8.806 8.290 -0.000 0.000 0.575 60 K N 0.217 120.627 120.400 0.016 0.000 2.312 60 K HA 0.671 4.991 4.320 -0.001 0.000 0.287 60 K C 0.182 176.803 176.600 0.035 0.000 1.062 60 K CA 0.282 56.584 56.287 0.025 0.000 0.934 60 K CB 0.476 32.990 32.500 0.023 0.000 1.027 60 K HN 1.731 9.981 8.250 -0.000 0.000 0.478 61 A N 4.034 126.884 122.820 0.049 0.000 2.606 61 A HA 0.323 4.642 4.320 -0.001 0.000 0.293 61 A C -2.220 175.437 177.584 0.122 0.000 1.082 61 A CA -0.773 51.307 52.037 0.072 0.000 0.685 61 A CB 0.827 19.851 19.000 0.040 0.000 1.284 61 A HN 0.726 8.876 8.150 -0.000 0.000 0.408 62 Y N 1.278 121.580 120.300 0.003 0.000 2.328 62 Y HA 0.733 5.283 4.550 -0.000 0.000 0.337 62 Y C -0.784 175.121 175.900 0.009 0.000 1.008 62 Y CA -0.786 57.318 58.100 0.007 0.000 1.129 62 Y CB 0.803 39.267 38.460 0.007 0.000 1.185 62 Y HN 0.515 8.795 8.280 -0.000 0.000 0.476 63 I N 6.407 126.709 120.570 -0.446 0.000 2.436 63 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 63 I C -1.015 174.804 176.117 -0.497 0.000 1.010 63 I CA -0.731 60.358 61.300 -0.351 0.000 1.098 63 I CB 1.962 39.864 38.000 -0.162 0.000 1.266 63 I HN 0.530 8.740 8.210 -0.000 0.000 0.434 64 Q N 4.588 124.173 119.800 -0.357 0.000 2.316 64 Q HA 0.632 4.972 4.340 -0.001 0.000 0.264 64 Q C -0.450 175.445 176.000 -0.175 0.000 0.987 64 Q CA -0.778 54.870 55.803 -0.259 0.000 0.852 64 Q CB 2.694 31.325 28.738 -0.179 0.000 1.287 64 Q HN 0.759 9.029 8.270 -0.000 0.000 0.448 65 T N -2.394 112.057 114.554 -0.172 0.000 2.838 65 T HA 0.340 4.689 4.350 -0.001 0.000 0.292 65 T C 0.637 175.185 174.700 -0.254 0.000 1.113 65 T CA -0.922 61.049 62.100 -0.216 0.000 1.008 65 T CB 1.538 70.320 68.868 -0.142 0.000 1.259 65 T HN 0.720 8.960 8.240 -0.000 0.000 0.520 66 R N -0.373 119.901 120.500 -0.378 0.000 2.211 66 R HA -0.162 4.177 4.340 -0.001 0.000 0.240 66 R C 1.146 177.250 176.300 -0.326 0.000 1.144 66 R CA 1.716 57.578 56.100 -0.396 0.000 0.992 66 R CB -0.427 29.564 30.300 -0.514 0.000 0.869 66 R HN 0.710 8.980 8.270 -0.000 0.000 0.462 67 H N -1.296 117.736 119.070 -0.063 0.000 2.551 67 H HA 0.322 4.878 4.556 -0.001 0.000 0.271 67 H C 0.957 176.261 175.328 -0.039 0.000 0.984 67 H CA 0.834 56.857 56.048 -0.043 0.000 1.164 67 H CB 0.952 30.694 29.762 -0.034 0.000 1.437 67 H HN 0.491 8.771 8.280 -0.000 0.000 0.550 68 G N 0.154 108.967 108.800 0.021 0.000 2.293 68 G HA2 0.024 3.984 3.960 -0.001 0.000 0.282 68 G HA3 0.024 3.984 3.960 -0.001 0.000 0.282 68 G C -0.961 173.912 174.900 -0.045 0.000 1.299 68 G CA -0.378 44.722 45.100 0.000 0.000 1.018 68 G HN 0.360 8.650 8.290 -0.000 0.000 0.478 69 V N -1.507 118.382 119.914 -0.042 0.000 2.881 69 V HA 0.968 5.088 4.120 -0.001 0.000 0.316 69 V C 0.092 176.146 176.094 -0.066 0.000 1.070 69 V CA -0.687 61.543 62.300 -0.116 0.000 0.976 69 V CB 1.690 33.462 31.823 -0.085 0.000 1.038 69 V HN 1.759 9.949 8.190 -0.000 0.000 0.446 70 I N 0.528 121.028 120.570 -0.118 0.000 2.882 70 I HA 0.515 4.685 4.170 -0.001 0.000 0.298 70 I C -1.233 174.872 176.117 -0.021 0.000 1.462 70 I CA -0.327 60.953 61.300 -0.033 0.000 1.000 70 I CB 2.507 40.491 38.000 -0.026 0.000 1.340 70 I HN 0.906 9.116 8.210 -0.000 0.000 0.462 71 E N 3.443 123.669 120.200 0.043 0.000 2.187 71 E HA 0.407 4.756 4.350 -0.001 0.000 0.268 71 E C -0.867 175.757 176.600 0.039 0.000 0.896 71 E CA -0.684 55.757 56.400 0.069 0.000 0.766 71 E CB 1.920 31.687 29.700 0.113 0.000 1.142 71 E HN 0.569 8.929 8.360 -0.000 0.000 0.408 72 S N 2.668 118.387 115.700 0.031 0.000 2.592 72 S HA 0.301 4.771 4.470 -0.001 0.000 0.271 72 S C -0.052 174.566 174.600 0.029 0.000 1.326 72 S CA -0.687 57.528 58.200 0.023 0.000 1.024 72 S CB 1.241 64.450 63.200 0.014 0.000 0.921 72 S HN 0.446 8.756 8.310 -0.000 0.000 0.527 73 E N 0.308 120.522 120.200 0.023 0.000 2.248 73 E HA 0.582 4.932 4.350 -0.001 0.000 0.267 73 E C 0.041 176.651 176.600 0.017 0.000 0.877 73 E CA -0.947 55.467 56.400 0.022 0.000 0.759 73 E CB 2.104 31.817 29.700 0.021 0.000 1.182 73 E HN 0.812 9.172 8.360 -0.000 0.000 0.418 74 G N 0.000 108.810 108.800 0.016 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 74 G CA 0.000 45.108 45.100 0.013 0.000 0.502 74 G HN 0.000 8.290 8.290 -0.000 0.000 0.925