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 1trs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DAQDVASEAE VKATPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 M HA 0.000 4.501 4.480 0.035 0.000 0.227 1 M C 0.000 176.363 176.300 0.104 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N -1.620 118.342 119.914 0.080 0.000 3.114 2 V HA 0.876 5.319 4.120 0.170 -0.221 0.308 2 V C -0.916 175.240 176.094 0.103 0.000 1.168 2 V CA -1.620 60.755 62.300 0.125 0.000 1.015 2 V CB 3.138 35.043 31.823 0.136 0.000 1.050 2 V HN 0.102 8.327 8.190 0.058 0.000 0.433 3 K N 3.736 124.204 120.400 0.113 0.000 2.619 3 K HA 0.336 4.699 4.320 0.071 0.000 0.251 3 K C -1.713 174.940 176.600 0.087 0.000 0.987 3 K CA -0.400 55.934 56.287 0.078 0.000 0.844 3 K CB 2.766 35.291 32.500 0.042 0.000 1.237 3 K HN 0.075 8.415 8.250 0.150 0.000 0.447 4 Q N 8.165 128.014 119.800 0.081 0.000 2.295 4 Q HA 0.054 4.626 4.340 0.083 -0.182 0.259 4 Q C -0.651 175.390 176.000 0.069 0.000 0.976 4 Q CA -0.233 55.615 55.803 0.075 0.000 0.923 4 Q CB 0.691 29.469 28.738 0.066 0.000 1.185 4 Q HN 0.343 8.657 8.270 0.074 0.000 0.410 5 I N 7.908 128.525 120.570 0.079 0.000 2.322 5 I HA 0.033 4.257 4.170 0.089 0.000 0.292 5 I C -0.317 175.848 176.117 0.080 0.000 1.060 5 I CA -1.529 59.830 61.300 0.098 0.000 1.309 5 I CB -1.570 36.530 38.000 0.167 0.000 1.415 5 I HN -0.234 8.022 8.210 0.076 0.000 0.492 6 E N 5.053 125.292 120.200 0.065 0.000 2.385 6 E HA -0.063 4.317 4.350 0.049 0.000 0.194 6 E C -0.893 175.734 176.600 0.046 0.000 1.013 6 E CA 1.477 57.907 56.400 0.050 0.000 0.866 6 E CB 1.137 30.861 29.700 0.040 0.000 0.832 6 E HN 0.239 8.637 8.360 0.063 0.000 0.500 7 S N -6.347 109.387 115.700 0.057 0.000 2.588 7 S HA 0.155 4.761 4.470 0.029 -0.118 0.269 7 S C -0.829 173.812 174.600 0.068 0.000 1.157 7 S CA -1.296 56.931 58.200 0.045 0.000 0.824 7 S CB 2.936 66.156 63.200 0.034 0.000 1.126 7 S HN -0.904 7.414 8.310 0.073 0.035 0.464 8 K N 1.400 121.825 120.400 0.042 0.000 2.218 8 K HA -0.405 3.955 4.320 0.066 0.000 0.205 8 K C 1.239 177.914 176.600 0.126 0.000 1.046 8 K CA 3.739 60.065 56.287 0.066 0.000 0.933 8 K CB -0.145 32.363 32.500 0.012 0.000 0.728 8 K HN 0.435 8.868 8.250 0.017 -0.173 0.454 9 T N -0.674 113.928 114.554 0.080 0.000 2.622 9 T HA -0.335 4.052 4.350 0.062 0.000 0.266 9 T C 1.495 176.241 174.700 0.076 0.000 1.047 9 T CA 4.185 66.325 62.100 0.067 0.000 1.159 9 T CB -0.683 68.210 68.868 0.041 0.000 0.863 9 T HN -0.149 8.094 8.240 0.058 0.032 0.422 10 A N 0.468 123.335 122.820 0.078 0.000 2.070 10 A HA -0.198 4.140 4.320 0.030 0.000 0.220 10 A C 1.566 179.196 177.584 0.076 0.000 1.159 10 A CA 2.269 54.342 52.037 0.061 0.000 0.656 10 A CB -0.936 18.101 19.000 0.061 0.000 0.800 10 A HN -0.372 7.824 8.150 0.075 0.000 0.453 11 F N -0.212 119.722 119.950 -0.026 0.000 2.051 11 F HA -0.462 4.031 4.527 -0.056 0.000 0.296 11 F C 1.396 177.155 175.800 -0.068 0.000 1.122 11 F CA 3.676 61.645 58.000 -0.051 0.000 1.201 11 F CB 0.146 39.117 39.000 -0.047 0.000 0.978 11 F HN -0.618 7.685 8.300 0.255 0.149 0.472 12 Q N -2.438 117.358 119.800 -0.007 0.000 2.050 12 Q HA -0.427 3.774 4.340 -0.231 0.000 0.202 12 Q C 2.567 178.483 176.000 -0.139 0.000 0.980 12 Q CA 3.662 59.398 55.803 -0.111 0.000 0.840 12 Q CB -0.213 28.535 28.738 0.016 0.000 0.898 12 Q HN -0.557 7.821 8.270 0.179 0.000 0.424 13 E N -0.732 119.424 120.200 -0.074 0.000 2.209 13 E HA -0.332 3.983 4.350 -0.057 0.000 0.196 13 E C 2.325 178.864 176.600 -0.101 0.000 0.993 13 E CA 2.635 58.995 56.400 -0.065 0.000 0.819 13 E CB -0.404 29.278 29.700 -0.030 0.000 0.745 13 E HN -0.572 7.770 8.360 -0.029 0.000 0.477 14 A N -0.424 122.308 122.820 -0.147 0.000 1.929 14 A HA -0.175 4.081 4.320 -0.105 0.000 0.216 14 A C 2.093 179.549 177.584 -0.213 0.000 1.176 14 A CA 2.943 54.882 52.037 -0.164 0.000 0.628 14 A CB -0.688 18.203 19.000 -0.182 0.000 0.816 14 A HN -0.039 7.900 8.150 -0.153 0.120 0.444 15 L N -2.668 118.364 121.223 -0.318 0.000 2.056 15 L HA -0.441 3.749 4.340 -0.250 0.000 0.207 15 L C 2.013 178.794 176.870 -0.148 0.000 1.078 15 L CA 3.249 57.923 54.840 -0.275 0.000 0.749 15 L CB -0.268 41.566 42.059 -0.375 0.000 0.901 15 L HN -0.541 7.362 8.230 -0.402 0.086 0.433 16 D N -1.943 118.382 120.400 -0.124 0.000 2.178 16 D HA -0.304 4.301 4.640 -0.058 0.000 0.202 16 D C 1.707 177.971 176.300 -0.060 0.000 0.974 16 D CA 2.697 56.655 54.000 -0.071 0.000 0.841 16 D CB 0.238 41.005 40.800 -0.056 0.000 0.953 16 D HN -0.423 7.858 8.370 -0.148 0.000 0.478 17 A N -1.707 121.071 122.820 -0.069 0.000 1.969 17 A HA -0.141 4.155 4.320 -0.040 0.000 0.218 17 A C 1.759 179.311 177.584 -0.053 0.000 1.169 17 A CA 2.264 54.269 52.037 -0.052 0.000 0.635 17 A CB -0.556 18.413 19.000 -0.051 0.000 0.810 17 A HN -0.266 7.819 8.150 -0.087 0.013 0.445 18 A N -3.447 119.331 122.820 -0.069 0.000 1.933 18 A HA -0.215 4.066 4.320 -0.064 0.000 0.218 18 A C 0.564 178.120 177.584 -0.047 0.000 1.175 18 A CA 1.889 53.886 52.037 -0.065 0.000 0.628 18 A CB -0.050 18.902 19.000 -0.080 0.000 0.814 18 A HN -0.443 7.543 8.150 -0.088 0.112 0.444 19 G N -2.827 105.950 108.800 -0.040 0.000 2.652 19 G HA2 -0.444 3.503 3.960 -0.022 0.000 0.278 19 G HA3 -0.444 3.502 3.960 -0.023 0.000 0.278 19 G C -0.197 174.693 174.900 -0.016 0.000 1.263 19 G CA 1.423 46.508 45.100 -0.025 0.000 0.966 19 G HN -0.664 7.588 8.290 -0.047 0.010 0.544 20 D N 4.765 125.158 120.400 -0.013 0.000 2.469 20 D HA 0.304 4.947 4.640 0.004 0.000 0.213 20 D C -0.501 175.795 176.300 -0.007 0.000 1.135 20 D CA -0.940 53.058 54.000 -0.003 0.000 0.834 20 D CB 1.154 41.954 40.800 0.000 0.000 1.009 20 D HN 0.060 8.421 8.370 -0.015 0.000 0.507 21 K N -0.280 120.107 120.400 -0.022 0.000 2.168 21 K HA 0.015 4.319 4.320 -0.026 0.000 0.258 21 K C -0.412 176.164 176.600 -0.040 0.000 1.010 21 K CA 0.248 56.513 56.287 -0.036 0.000 0.929 21 K CB 0.840 33.306 32.500 -0.057 0.000 0.998 21 K HN -0.961 7.217 8.250 -0.027 0.055 0.479 22 L N -0.577 120.614 121.223 -0.053 0.000 2.482 22 L HA -0.201 4.149 4.340 0.017 0.000 0.273 22 L C -0.546 176.265 176.870 -0.097 0.000 1.228 22 L CA 1.108 55.924 54.840 -0.040 0.000 0.827 22 L CB 1.014 43.046 42.059 -0.046 0.000 1.099 22 L HN 0.392 8.588 8.230 -0.058 0.000 0.494 23 V N 1.674 121.562 119.914 -0.044 0.000 2.595 23 V HA 0.289 4.510 4.120 -0.160 -0.197 0.269 23 V C -1.580 174.501 176.094 -0.022 0.000 0.982 23 V CA -0.687 61.578 62.300 -0.059 0.000 0.873 23 V CB 1.118 32.948 31.823 0.011 0.000 1.051 23 V HN -0.186 8.022 8.190 0.030 0.000 0.466 24 V N 8.206 128.047 119.914 -0.122 0.000 2.364 24 V HA 0.555 4.648 4.120 -0.365 -0.192 0.272 24 V C -0.704 175.458 176.094 0.113 0.000 1.036 24 V CA -1.767 60.431 62.300 -0.170 0.000 0.880 24 V CB 0.356 32.047 31.823 -0.221 0.000 0.991 24 V HN -0.121 7.940 8.190 -0.215 0.000 0.460 25 V N 8.987 128.920 119.914 0.033 0.000 2.439 25 V HA 0.067 4.275 4.120 -0.067 -0.129 0.282 25 V C -1.481 174.303 176.094 -0.518 0.000 1.039 25 V CA -0.531 61.670 62.300 -0.164 0.000 0.913 25 V CB 1.141 32.861 31.823 -0.171 0.000 0.983 25 V HN 0.914 9.147 8.190 0.073 0.000 0.460 26 D N 6.372 126.326 120.400 -0.744 0.000 2.392 26 D HA 0.326 4.211 4.640 -1.259 0.000 0.228 26 D C -1.504 174.223 176.300 -0.955 0.000 1.074 26 D CA -1.757 51.586 54.000 -1.096 0.000 0.838 26 D CB 1.902 41.870 40.800 -1.386 0.000 1.067 26 D HN 0.217 8.288 8.370 -0.498 0.000 0.511 27 F N 6.919 126.532 119.950 -0.562 0.000 2.350 27 F HA 0.322 4.712 4.527 -0.229 0.000 0.365 27 F C -0.546 175.036 175.800 -0.364 0.000 1.122 27 F CA -0.578 57.219 58.000 -0.338 0.000 1.139 27 F CB 0.158 39.009 39.000 -0.249 0.000 1.220 27 F HN 0.666 8.556 8.300 -0.684 0.000 0.499 28 S N 3.122 118.737 115.700 -0.141 0.000 2.651 28 S HA 0.329 4.708 4.470 -0.153 0.000 0.279 28 S C -1.855 172.685 174.600 -0.100 0.000 1.148 28 S CA -1.198 56.907 58.200 -0.159 0.000 0.837 28 S CB 3.647 66.716 63.200 -0.219 0.000 1.138 28 S HN -0.200 8.038 8.310 -0.119 0.000 0.478 29 A N 1.187 123.887 122.820 -0.199 0.000 2.478 29 A HA 0.427 4.752 4.320 0.009 0.000 0.327 29 A C 1.141 178.483 177.584 -0.405 0.000 1.431 29 A CA -1.021 50.825 52.037 -0.318 0.000 1.014 29 A CB -0.103 18.406 19.000 -0.818 0.000 1.143 29 A HN 0.416 8.415 8.150 -0.252 0.000 0.532 30 T N 7.136 121.627 114.554 -0.106 0.000 2.849 30 T HA -0.281 4.012 4.350 -0.095 0.000 0.270 30 T C 0.165 174.836 174.700 -0.049 0.000 1.066 30 T CA 2.868 64.933 62.100 -0.058 0.000 1.130 30 T CB 0.114 69.004 68.868 0.037 0.000 0.864 30 T HN 0.536 9.128 8.240 0.023 -0.339 0.481 31 W N -4.692 116.605 121.300 -0.005 0.000 2.476 31 W HA 0.018 4.676 4.660 -0.003 0.000 0.281 31 W C -0.208 176.311 176.519 -0.001 0.000 1.230 31 W CA -1.468 55.875 57.345 -0.003 0.000 1.287 31 W CB -0.854 28.604 29.460 -0.004 0.000 1.108 31 W HN -0.483 7.744 8.180 0.130 0.031 0.567 32 C N 1.142 119.712 119.300 -1.217 0.000 2.758 32 C HA 0.077 3.935 4.460 -1.003 0.000 0.371 32 C C 0.596 175.345 174.990 -0.403 0.000 1.342 32 C CA 0.479 58.862 59.018 -1.057 0.000 2.257 32 C CB 1.198 28.206 27.740 -1.219 0.000 2.621 32 C HN -0.366 6.666 8.230 -1.763 0.140 0.730 33 G N -0.262 108.382 108.800 -0.259 0.000 2.765 33 G HA2 0.307 4.208 3.960 -0.099 0.000 0.218 33 G HA3 0.307 4.222 3.960 -0.076 0.000 0.218 33 G C -1.657 173.180 174.900 -0.105 0.000 1.271 33 G CA 1.064 46.090 45.100 -0.122 0.000 0.865 33 G HN 0.465 8.588 8.290 -0.279 0.000 0.604 34 P HA -0.048 4.354 4.420 -0.029 0.000 0.220 34 P C -0.438 176.821 177.300 -0.069 0.000 1.144 34 P CA 1.157 64.222 63.100 -0.059 0.000 0.800 34 P CB -0.472 31.197 31.700 -0.051 0.000 0.772 35 C N -3.742 115.477 119.300 -0.135 0.000 2.544 35 C HA 0.004 4.415 4.460 -0.082 0.000 0.280 35 C C 2.029 176.966 174.990 -0.089 0.000 1.295 35 C CA 1.605 60.543 59.018 -0.133 0.000 1.702 35 C CB -0.297 27.295 27.740 -0.246 0.000 2.090 35 C HN -0.348 7.716 8.230 -0.194 0.050 0.493 36 K N 0.461 120.790 120.400 -0.119 0.000 2.515 36 K HA -0.260 4.030 4.320 -0.050 0.000 0.196 36 K C 1.623 178.224 176.600 0.002 0.000 1.038 36 K CA 2.383 58.633 56.287 -0.063 0.000 0.967 36 K CB -0.617 31.831 32.500 -0.086 0.000 0.780 36 K HN -0.220 7.922 8.250 -0.180 0.000 0.483 37 M N -1.073 118.534 119.600 0.011 0.000 2.476 37 M HA -0.234 4.279 4.480 0.055 0.000 0.262 37 M C 0.479 176.863 176.300 0.141 0.000 1.079 37 M CA 2.656 57.993 55.300 0.060 0.000 1.104 37 M CB 0.377 33.003 32.600 0.044 0.000 1.409 37 M HN -0.553 7.609 8.290 -0.021 0.115 0.467 38 I N -3.025 117.636 120.570 0.152 0.000 3.864 38 I HA 0.000 4.376 4.170 0.343 0.000 0.326 38 I C -0.515 175.801 176.117 0.331 0.000 1.444 38 I CA -0.581 60.878 61.300 0.264 0.000 1.195 38 I CB -1.716 36.417 38.000 0.221 0.000 1.124 38 I HN -0.480 7.741 8.210 0.097 0.048 0.407 39 K N 0.193 120.738 120.400 0.241 0.000 2.314 39 K HA 0.214 4.732 4.320 0.330 0.000 0.198 39 K C -1.006 175.715 176.600 0.202 0.000 1.045 39 K CA 2.356 58.781 56.287 0.229 0.000 0.988 39 K CB -1.616 30.937 32.500 0.088 0.000 0.783 39 K HN -0.706 7.557 8.250 0.178 0.094 0.484 40 P HA 0.067 4.463 4.420 -0.039 0.000 0.242 40 P C -1.095 176.032 177.300 -0.290 0.000 1.197 40 P CA 0.761 63.809 63.100 -0.087 0.000 0.765 40 P CB -0.374 31.218 31.700 -0.180 0.000 0.936 41 F N -4.038 115.959 119.950 0.079 0.000 2.534 41 F HA -0.009 4.528 4.527 0.017 0.000 0.274 41 F C 1.143 176.955 175.800 0.019 0.000 0.917 41 F CA 2.165 60.194 58.000 0.049 0.000 1.145 41 F CB 0.723 39.766 39.000 0.072 0.000 1.145 41 F HN -0.965 7.432 8.300 0.350 0.113 0.746 42 F N 0.991 121.047 119.950 0.177 0.000 2.031 42 F HA -0.471 4.006 4.527 -0.082 0.000 0.295 42 F C 1.622 177.309 175.800 -0.188 0.000 1.133 42 F CA 3.993 61.992 58.000 -0.002 0.000 1.188 42 F CB 0.368 39.477 39.000 0.182 0.000 0.974 42 F HN -0.799 7.835 8.300 0.558 0.000 0.473 43 H N -2.416 116.595 119.070 -0.098 0.000 2.567 43 H HA -0.195 3.995 4.556 -0.611 0.000 0.276 43 H C 1.517 176.645 175.328 -0.334 0.000 1.016 43 H CA 1.461 57.335 56.048 -0.290 0.000 1.186 43 H CB -0.427 29.359 29.762 0.040 0.000 1.351 43 H HN 0.007 8.605 8.280 0.530 0.000 0.605 44 S N -1.162 114.375 115.700 -0.271 0.000 2.458 44 S HA -0.044 4.306 4.470 -0.201 0.000 0.223 44 S C 1.432 175.830 174.600 -0.336 0.000 1.019 44 S CA 2.598 60.649 58.200 -0.248 0.000 0.937 44 S CB -0.241 62.851 63.200 -0.179 0.000 0.788 44 S HN -0.676 7.307 8.310 -0.170 0.225 0.511 45 L N 0.806 121.746 121.223 -0.472 0.000 2.450 45 L HA -0.251 4.046 4.340 -0.072 0.000 0.224 45 L C 1.459 178.158 176.870 -0.286 0.000 1.149 45 L CA 2.026 56.675 54.840 -0.319 0.000 0.816 45 L CB -0.971 40.845 42.059 -0.405 0.000 0.932 45 L HN -0.459 7.422 8.230 -0.583 0.000 0.449 46 S N -0.393 115.009 115.700 -0.497 0.000 2.383 46 S HA -0.401 4.093 4.470 0.041 0.000 0.229 46 S C 1.387 175.931 174.600 -0.093 0.000 1.030 46 S CA 4.020 62.088 58.200 -0.219 0.000 1.002 46 S CB -0.110 62.862 63.200 -0.379 0.000 0.829 46 S HN -0.306 7.505 8.310 -0.707 0.075 0.467 47 E N -1.577 118.541 120.200 -0.136 0.000 2.318 47 E HA -0.112 4.195 4.350 -0.070 0.000 0.193 47 E C 1.017 177.558 176.600 -0.098 0.000 0.998 47 E CA 1.253 57.597 56.400 -0.094 0.000 0.859 47 E CB 0.050 29.691 29.700 -0.098 0.000 0.812 47 E HN -0.574 7.657 8.360 -0.197 0.011 0.492 48 K N -0.615 119.719 120.400 -0.110 0.000 2.044 48 K HA -0.095 4.089 4.320 -0.227 0.000 0.204 48 K C 1.172 177.576 176.600 -0.326 0.000 1.045 48 K CA 1.884 58.041 56.287 -0.218 0.000 0.951 48 K CB 1.305 33.690 32.500 -0.192 0.000 0.738 48 K HN -0.740 7.343 8.250 -0.099 0.107 0.443 49 Y N 0.219 120.537 120.300 0.031 0.000 2.841 49 Y HA 0.136 4.715 4.550 0.048 0.000 0.329 49 Y C -0.507 175.450 175.900 0.096 0.000 1.062 49 Y CA -1.750 56.398 58.100 0.080 0.000 1.281 49 Y CB -0.645 37.904 38.460 0.149 0.000 1.147 49 Y HN 0.160 8.446 8.280 0.200 0.114 0.521 50 S N 1.770 117.542 115.700 0.120 0.000 2.555 50 S HA -0.224 4.308 4.470 0.103 0.000 0.230 50 S C 0.517 175.161 174.600 0.074 0.000 0.978 50 S CA 1.785 60.036 58.200 0.085 0.000 0.934 50 S CB 0.302 63.518 63.200 0.025 0.000 0.766 50 S HN -0.336 7.996 8.310 0.038 0.000 0.533 51 N N -0.657 118.102 118.700 0.099 0.000 2.376 51 N HA 0.197 4.945 4.740 0.015 0.000 0.249 51 N C -1.420 174.081 175.510 -0.015 0.000 1.140 51 N CA -0.290 52.787 53.050 0.044 0.000 0.870 51 N CB 0.194 38.720 38.487 0.065 0.000 1.124 51 N HN -0.192 8.206 8.380 0.163 0.081 0.505 52 V N -0.864 119.003 119.914 -0.079 0.000 2.709 52 V HA 0.096 4.028 4.120 -0.313 0.000 0.308 52 V C -1.486 174.208 176.094 -0.666 0.000 1.062 52 V CA -1.620 60.441 62.300 -0.398 0.000 0.901 52 V CB 3.814 35.330 31.823 -0.511 0.000 1.003 52 V HN -0.721 7.380 8.190 0.005 0.092 0.425 53 I N 5.042 125.226 120.570 -0.642 0.000 2.304 53 I HA 0.084 4.065 4.170 -0.314 0.000 0.291 53 I C -1.518 174.224 176.117 -0.625 0.000 1.018 53 I CA -2.109 58.912 61.300 -0.464 0.000 1.260 53 I CB -1.122 36.739 38.000 -0.231 0.000 1.390 53 I HN -0.169 7.731 8.210 -0.518 0.000 0.475 54 F N 6.463 126.380 119.950 -0.055 0.000 2.444 54 F HA 0.387 5.126 4.527 0.093 -0.155 0.342 54 F C -0.733 175.128 175.800 0.102 0.000 1.121 54 F CA -1.667 56.331 58.000 -0.002 0.000 0.997 54 F CB 2.132 40.956 39.000 -0.294 0.000 1.130 54 F HN -0.375 7.883 8.300 -0.070 0.000 0.454 55 L N 2.034 123.457 121.223 0.334 0.000 2.317 55 L HA 0.420 4.997 4.340 0.154 -0.145 0.281 55 L C -1.415 175.560 176.870 0.174 0.000 1.024 55 L CA -0.882 54.064 54.840 0.176 0.000 0.810 55 L CB 2.653 44.743 42.059 0.051 0.000 1.240 55 L HN 0.188 8.660 8.230 0.404 0.000 0.427 56 E N 3.940 124.221 120.200 0.136 0.000 2.102 56 E HA 0.334 4.692 4.350 0.013 0.000 0.263 56 E C -1.432 175.162 176.600 -0.009 0.000 0.894 56 E CA -1.259 55.185 56.400 0.073 0.000 0.746 56 E CB 1.853 31.645 29.700 0.155 0.000 1.129 56 E HN -0.105 8.336 8.360 0.135 0.000 0.416 57 V N 7.767 127.609 119.914 -0.120 0.000 2.435 57 V HA 0.140 4.278 4.120 0.029 0.000 0.290 57 V C -1.496 174.615 176.094 0.027 0.000 1.030 57 V CA -0.896 61.387 62.300 -0.028 0.000 0.881 57 V CB 1.933 33.737 31.823 -0.031 0.000 0.983 57 V HN -0.289 7.739 8.190 -0.270 0.000 0.445 58 D N 5.906 126.348 120.400 0.069 0.000 2.359 58 D HA 0.351 5.202 4.640 0.083 -0.162 0.230 58 D C 1.318 177.693 176.300 0.125 0.000 1.118 58 D CA -2.236 51.822 54.000 0.096 0.000 0.844 58 D CB 1.289 42.150 40.800 0.101 0.000 1.059 58 D HN 0.348 8.759 8.370 0.069 0.000 0.493 59 V N 1.420 121.424 119.914 0.150 0.000 3.440 59 V HA -0.139 4.041 4.120 0.099 0.000 0.274 59 V C -0.522 175.646 176.094 0.125 0.000 1.207 59 V CA 1.523 63.902 62.300 0.132 0.000 1.183 59 V CB -0.755 31.149 31.823 0.135 0.000 0.837 59 V HN -0.275 8.001 8.190 0.145 0.000 0.532 60 D N -1.069 119.413 120.400 0.138 0.000 2.531 60 D HA 0.089 4.734 4.640 0.007 0.000 0.263 60 D C 0.846 177.163 176.300 0.027 0.000 1.057 60 D CA 2.594 56.628 54.000 0.056 0.000 0.909 60 D CB 1.613 42.440 40.800 0.045 0.000 1.236 60 D HN -0.084 8.242 8.370 0.161 0.142 0.494 61 D N 0.160 120.593 120.400 0.054 0.000 2.201 61 D HA -0.071 4.579 4.640 0.017 0.000 0.209 61 D C 0.633 176.950 176.300 0.028 0.000 0.961 61 D CA 1.629 55.649 54.000 0.034 0.000 0.861 61 D CB 0.716 41.544 40.800 0.046 0.000 0.997 61 D HN -0.646 7.893 8.370 0.087 -0.117 0.486 62 A N 0.043 122.887 122.820 0.040 0.000 3.159 62 A HA 0.543 5.000 4.320 0.018 -0.126 0.301 62 A C -0.758 176.833 177.584 0.011 0.000 1.271 62 A CA -1.310 50.744 52.037 0.028 0.000 0.998 62 A CB -0.669 18.360 19.000 0.048 0.000 1.101 62 A HN -0.326 7.859 8.150 0.058 0.000 0.610 63 Q N -1.340 118.461 119.800 0.001 0.000 2.443 63 Q HA -0.372 3.962 4.340 -0.011 0.000 0.213 63 Q C 0.679 176.654 176.000 -0.041 0.000 0.982 63 Q CA 2.475 58.267 55.803 -0.017 0.000 0.894 63 Q CB -0.755 27.970 28.738 -0.022 0.000 0.947 63 Q HN 0.053 8.255 8.270 0.003 0.070 0.480 64 D N -0.889 119.487 120.400 -0.040 0.000 2.123 64 D HA -0.211 4.395 4.640 -0.057 0.000 0.200 64 D C 1.471 177.709 176.300 -0.104 0.000 0.976 64 D CA 2.204 56.169 54.000 -0.059 0.000 0.831 64 D CB -0.848 39.928 40.800 -0.041 0.000 0.974 64 D HN 0.095 8.368 8.370 -0.025 0.083 0.469 65 V N 1.316 121.160 119.914 -0.118 0.000 2.591 65 V HA -0.303 3.631 4.120 -0.310 0.000 0.249 65 V C 1.659 177.609 176.094 -0.241 0.000 1.053 65 V CA 3.155 65.317 62.300 -0.229 0.000 1.068 65 V CB -0.492 31.204 31.823 -0.211 0.000 0.689 65 V HN -0.349 7.705 8.190 -0.071 0.093 0.462 66 A N -0.791 121.934 122.820 -0.157 0.000 1.930 66 A HA -0.301 3.806 4.320 -0.354 0.000 0.217 66 A C 1.904 179.370 177.584 -0.197 0.000 1.175 66 A CA 3.386 55.300 52.037 -0.206 0.000 0.627 66 A CB -1.086 17.859 19.000 -0.091 0.000 0.815 66 A HN -0.366 7.731 8.150 -0.088 0.000 0.443 67 S N -1.706 113.910 115.700 -0.140 0.000 2.345 67 S HA -0.259 4.149 4.470 -0.104 0.000 0.220 67 S C 2.744 177.266 174.600 -0.129 0.000 1.031 67 S CA 3.228 61.360 58.200 -0.114 0.000 0.996 67 S CB -0.146 63.005 63.200 -0.081 0.000 0.882 67 S HN -0.456 7.783 8.310 -0.119 0.000 0.445 68 E N 3.169 123.282 120.200 -0.145 0.000 2.110 68 E HA -0.196 4.096 4.350 -0.097 0.000 0.193 68 E C 1.273 177.775 176.600 -0.163 0.000 0.988 68 E CA 1.984 58.302 56.400 -0.137 0.000 0.804 68 E CB -0.177 29.433 29.700 -0.149 0.000 0.745 68 E HN -0.501 7.769 8.360 -0.150 0.000 0.458 69 A N -4.403 118.265 122.820 -0.255 0.000 2.206 69 A HA -0.113 4.096 4.320 -0.184 0.000 0.211 69 A C -1.124 176.312 177.584 -0.247 0.000 1.158 69 A CA -0.006 51.855 52.037 -0.294 0.000 0.761 69 A CB 0.330 18.974 19.000 -0.593 0.000 0.801 69 A HN -0.349 7.511 8.150 -0.295 0.113 0.473 70 E N -5.228 114.853 120.200 -0.198 0.000 2.297 70 E HA -0.432 3.845 4.350 -0.122 0.000 0.228 70 E C -1.372 175.123 176.600 -0.175 0.000 1.213 70 E CA 0.477 56.790 56.400 -0.145 0.000 0.712 70 E CB -2.425 27.219 29.700 -0.095 0.000 1.202 70 E HN -0.440 7.594 8.360 -0.189 0.213 0.376 71 V N -0.857 118.911 119.914 -0.242 0.000 2.356 71 V HA -0.133 3.855 4.120 -0.221 0.000 0.258 71 V C -0.144 175.872 176.094 -0.130 0.000 1.065 71 V CA 1.019 63.175 62.300 -0.240 0.000 0.935 71 V CB -0.670 30.927 31.823 -0.377 0.000 1.061 71 V HN -0.239 7.789 8.190 -0.269 0.000 0.484 72 K N 6.739 127.086 120.400 -0.088 0.000 2.414 72 K HA 0.134 4.429 4.320 -0.042 0.000 0.204 72 K C -0.914 175.668 176.600 -0.030 0.000 1.026 72 K CA -0.878 55.380 56.287 -0.048 0.000 1.108 72 K CB 0.598 33.075 32.500 -0.038 0.000 0.855 72 K HN 0.192 8.389 8.250 -0.090 0.000 0.517 73 A N 0.745 123.541 122.820 -0.039 0.000 2.768 73 A HA 0.255 4.568 4.320 -0.011 0.000 0.298 73 A C -2.047 175.516 177.584 -0.034 0.000 1.159 73 A CA -0.048 51.976 52.037 -0.022 0.000 0.783 73 A CB 0.662 19.657 19.000 -0.008 0.000 1.333 73 A HN -0.236 7.815 8.150 -0.062 0.062 0.412 74 T N 0.026 114.558 114.554 -0.037 0.000 2.922 74 T HA 0.493 4.862 4.350 -0.091 -0.074 0.285 74 T C -1.565 173.100 174.700 -0.059 0.000 1.005 74 T CA -3.354 58.706 62.100 -0.067 0.000 1.061 74 T CB 0.383 69.211 68.868 -0.066 0.000 1.007 74 T HN -0.487 7.739 8.240 -0.023 0.000 0.502 75 P HA 0.404 4.859 4.420 -0.227 -0.170 0.277 75 P C -1.581 175.582 177.300 -0.229 0.000 1.240 75 P CA -0.694 62.288 63.100 -0.196 0.000 0.798 75 P CB 1.530 33.126 31.700 -0.174 0.000 0.979 76 T N 1.994 116.309 114.554 -0.398 0.000 2.928 76 T HA 0.326 4.573 4.350 -0.172 0.000 0.296 76 T C -1.828 172.574 174.700 -0.497 0.000 1.000 76 T CA -0.391 61.544 62.100 -0.274 0.000 0.989 76 T CB 2.921 71.741 68.868 -0.080 0.000 1.005 76 T HN 0.127 8.085 8.240 -0.470 0.000 0.442 77 F N 6.226 126.000 119.950 -0.293 0.000 2.427 77 F HA 0.691 5.242 4.527 -0.306 -0.207 0.346 77 F C -1.141 174.574 175.800 -0.141 0.000 1.120 77 F CA -1.285 56.506 58.000 -0.348 0.000 1.033 77 F CB 2.201 40.854 39.000 -0.579 0.000 1.126 77 F HN -0.045 8.128 8.300 -0.212 0.000 0.462 78 Q N 0.301 120.197 119.800 0.160 0.000 2.345 78 Q HA 0.378 4.896 4.340 0.296 0.000 0.268 78 Q C -1.297 174.780 176.000 0.128 0.000 1.054 78 Q CA -1.378 54.584 55.803 0.264 0.000 0.835 78 Q CB 4.126 33.151 28.738 0.478 0.000 1.339 78 Q HN 0.774 9.091 8.270 0.080 0.000 0.447 79 F N 1.114 121.043 119.950 -0.036 0.000 2.361 79 F HA 0.256 4.978 4.527 0.140 -0.111 0.364 79 F C -1.268 174.420 175.800 -0.187 0.000 1.117 79 F CA -0.814 57.188 58.000 0.004 0.000 1.071 79 F CB 0.779 39.796 39.000 0.028 0.000 1.188 79 F HN 0.874 9.294 8.300 0.360 0.096 0.464 80 F N 3.421 123.466 119.950 0.160 0.000 2.523 80 F HA 0.493 5.268 4.527 0.140 -0.164 0.329 80 F C -1.392 174.448 175.800 0.066 0.000 1.061 80 F CA -1.400 56.667 58.000 0.113 0.000 0.967 80 F CB 4.493 43.534 39.000 0.069 0.000 1.218 80 F HN 0.977 9.367 8.300 0.323 0.104 0.480 81 K N -1.889 118.658 120.400 0.247 0.000 2.550 81 K HA 0.323 4.705 4.320 0.104 0.000 0.252 81 K C -0.230 176.433 176.600 0.105 0.000 0.943 81 K CA -0.456 55.909 56.287 0.131 0.000 0.806 81 K CB 3.223 35.782 32.500 0.097 0.000 1.289 81 K HN 0.144 8.547 8.250 0.296 0.025 0.435 82 K N 3.796 124.231 120.400 0.058 0.000 3.377 82 K HA -0.330 4.167 4.320 0.016 -0.168 0.314 82 K C -0.606 176.022 176.600 0.046 0.000 1.246 82 K CA 1.563 57.873 56.287 0.038 0.000 0.961 82 K CB -0.876 31.648 32.500 0.040 0.000 1.233 82 K HN 1.191 9.465 8.250 0.040 0.000 0.428 83 G N -5.688 103.160 108.800 0.081 0.000 2.141 83 G HA2 -0.278 3.696 3.960 0.023 0.000 0.195 83 G HA3 -0.278 3.699 3.960 0.028 0.000 0.195 83 G C -1.004 174.023 174.900 0.212 0.000 1.012 83 G CA -0.303 44.846 45.100 0.082 0.000 0.696 83 G HN 0.177 8.411 8.290 0.112 0.123 0.508 84 Q N -0.646 119.322 119.800 0.279 0.000 2.304 84 Q HA 0.124 4.627 4.340 0.272 0.000 0.270 84 Q C -1.178 174.946 176.000 0.208 0.000 1.035 84 Q CA -1.642 54.310 55.803 0.249 0.000 0.781 84 Q CB 3.545 32.359 28.738 0.127 0.000 1.261 84 Q HN -0.012 8.358 8.270 0.254 0.052 0.444 85 K N 6.720 127.170 120.400 0.083 0.000 2.382 85 K HA -0.163 3.743 4.320 -0.936 -0.147 0.286 85 K C 0.212 176.717 176.600 -0.158 0.000 1.062 85 K CA 1.114 57.155 56.287 -0.410 0.000 1.000 85 K CB -0.355 31.894 32.500 -0.419 0.000 0.954 85 K HN 0.512 8.892 8.250 0.216 0.000 0.470 86 V N 2.318 122.162 119.914 -0.117 0.000 3.214 86 V HA 0.478 4.581 4.120 -0.027 0.000 0.330 86 V C -0.956 175.118 176.094 -0.034 0.000 1.403 86 V CA -1.576 60.705 62.300 -0.032 0.000 1.143 86 V CB 0.266 32.098 31.823 0.016 0.000 1.098 86 V HN 0.380 8.479 8.190 -0.150 0.000 0.463 87 G N -0.342 108.432 108.800 -0.044 0.000 2.358 87 G HA2 -0.063 3.872 3.960 -0.042 0.000 0.301 87 G HA3 -0.063 3.829 3.960 -0.113 0.000 0.301 87 G C -3.408 171.543 174.900 0.086 0.000 1.539 87 G CA 0.273 45.352 45.100 -0.034 0.000 0.893 87 G HN -0.690 7.470 8.290 -0.104 0.067 0.636 88 E N -1.465 118.808 120.200 0.122 0.000 2.392 88 E HA 0.543 5.264 4.350 0.445 -0.105 0.281 88 E C -2.357 174.421 176.600 0.296 0.000 1.088 88 E CA -0.600 55.948 56.400 0.246 0.000 0.850 88 E CB 3.663 33.436 29.700 0.121 0.000 1.267 88 E HN -0.011 8.389 8.360 0.066 0.000 0.438 89 F N -2.484 117.601 119.950 0.225 0.000 2.652 89 F HA 0.314 4.902 4.527 0.103 0.000 0.320 89 F C -2.661 173.273 175.800 0.223 0.000 1.115 89 F CA -0.476 57.621 58.000 0.161 0.000 1.053 89 F CB 2.034 41.098 39.000 0.106 0.000 1.297 89 F HN 0.143 8.450 8.300 0.012 0.000 0.471 90 S N 2.855 118.711 115.700 0.260 0.000 2.462 90 S HA 0.231 4.738 4.470 0.062 0.000 0.294 90 S C -0.396 174.391 174.600 0.312 0.000 1.144 90 S CA -0.663 57.639 58.200 0.170 0.000 1.088 90 S CB 1.784 65.037 63.200 0.088 0.000 1.009 90 S HN 0.022 8.503 8.310 0.285 0.000 0.484 91 G N 0.618 109.607 108.800 0.315 0.000 2.343 91 G HA2 -0.110 3.960 3.960 0.183 0.000 0.298 91 G HA3 -0.110 4.032 3.960 0.302 0.000 0.298 91 G C -1.384 173.705 174.900 0.315 0.000 1.644 91 G CA 0.151 45.422 45.100 0.285 0.000 0.958 91 G HN -0.522 7.934 8.290 0.277 0.000 0.702 92 A N 1.931 124.864 122.820 0.188 0.000 3.033 92 A HA 0.067 4.522 4.320 0.225 0.000 0.250 92 A C -1.020 176.612 177.584 0.079 0.000 1.633 92 A CA -0.102 52.025 52.037 0.149 0.000 1.290 92 A CB -1.314 17.729 19.000 0.072 0.000 1.048 92 A HN 0.313 8.543 8.150 0.134 0.000 0.648 93 N N 1.529 120.307 118.700 0.130 0.000 2.955 93 N HA 0.111 4.820 4.740 -0.051 0.000 0.242 93 N C 0.431 175.911 175.510 -0.050 0.000 1.123 93 N CA -1.003 52.051 53.050 0.006 0.000 0.949 93 N CB 0.070 38.544 38.487 -0.023 0.000 1.214 93 N HN -0.295 8.166 8.380 0.285 0.091 0.504 94 K N 3.723 124.021 120.400 -0.170 0.000 2.147 94 K HA -0.367 3.858 4.320 -0.159 0.000 0.205 94 K C 1.042 177.570 176.600 -0.121 0.000 1.049 94 K CA 2.983 59.133 56.287 -0.228 0.000 0.936 94 K CB -0.264 31.831 32.500 -0.675 0.000 0.722 94 K HN -0.165 7.954 8.250 -0.219 0.000 0.446 95 E N -1.263 118.859 120.200 -0.130 0.000 2.204 95 E HA -0.224 4.119 4.350 -0.011 0.000 0.194 95 E C 1.340 177.899 176.600 -0.069 0.000 0.989 95 E CA 2.349 58.711 56.400 -0.062 0.000 0.824 95 E CB -0.840 28.820 29.700 -0.067 0.000 0.756 95 E HN 0.156 8.396 8.360 -0.171 0.018 0.477 96 K N -0.035 120.290 120.400 -0.124 0.000 2.097 96 K HA -0.218 3.968 4.320 -0.223 0.000 0.205 96 K C 1.923 178.467 176.600 -0.093 0.000 1.050 96 K CA 3.034 59.179 56.287 -0.236 0.000 0.938 96 K CB -0.135 32.023 32.500 -0.570 0.000 0.718 96 K HN -0.508 7.523 8.250 -0.125 0.144 0.442 97 L N -3.257 118.012 121.223 0.077 0.000 2.081 97 L HA -0.428 4.226 4.340 0.523 0.000 0.212 97 L C 1.889 178.862 176.870 0.171 0.000 1.080 97 L CA 3.147 58.140 54.840 0.255 0.000 0.754 97 L CB -0.599 41.558 42.059 0.164 0.000 0.893 97 L HN -0.475 7.781 8.230 0.044 0.000 0.433 98 E N -0.554 119.691 120.200 0.074 0.000 2.006 98 E HA -0.401 3.954 4.350 0.009 0.000 0.192 98 E C 1.721 178.323 176.600 0.003 0.000 0.993 98 E CA 3.162 59.583 56.400 0.035 0.000 0.808 98 E CB -0.282 29.449 29.700 0.052 0.000 0.764 98 E HN -0.725 7.653 8.360 0.054 0.014 0.449 99 A N -1.754 121.051 122.820 -0.024 0.000 1.948 99 A HA -0.228 4.069 4.320 -0.038 0.000 0.220 99 A C 1.856 179.397 177.584 -0.072 0.000 1.177 99 A CA 2.954 54.958 52.037 -0.055 0.000 0.636 99 A CB -0.627 18.319 19.000 -0.090 0.000 0.815 99 A HN -0.512 7.620 8.150 -0.030 0.000 0.449 100 T N -1.405 113.104 114.554 -0.075 0.000 2.770 100 T HA -0.191 4.026 4.350 -0.221 0.000 0.263 100 T C 2.172 176.866 174.700 -0.010 0.000 1.039 100 T CA 3.173 65.186 62.100 -0.145 0.000 1.142 100 T CB 0.471 69.216 68.868 -0.206 0.000 0.868 100 T HN -0.223 7.974 8.240 -0.055 0.010 0.435 101 I N 2.676 123.359 120.570 0.187 0.000 2.208 101 I HA -0.584 3.825 4.170 0.400 0.000 0.245 101 I C 1.095 177.227 176.117 0.025 0.000 1.097 101 I CA 4.042 65.462 61.300 0.200 0.000 1.363 101 I CB -0.144 37.909 38.000 0.088 0.000 1.051 101 I HN 0.371 8.589 8.210 0.210 0.118 0.413 102 N N -2.564 116.119 118.700 -0.029 0.000 2.571 102 N HA -0.182 4.533 4.740 -0.041 0.000 0.189 102 N C 0.582 176.078 175.510 -0.022 0.000 1.154 102 N CA 1.745 54.775 53.050 -0.033 0.000 0.907 102 N CB 0.045 38.518 38.487 -0.024 0.000 0.977 102 N HN -0.235 8.125 8.380 -0.026 0.004 0.449 103 E N -0.757 119.423 120.200 -0.033 0.000 2.030 103 E HA -0.121 4.202 4.350 -0.045 0.000 0.189 103 E C 0.903 177.487 176.600 -0.027 0.000 0.974 103 E CA 2.187 58.556 56.400 -0.051 0.000 0.807 103 E CB 0.562 30.197 29.700 -0.108 0.000 0.771 103 E HN -0.147 7.951 8.360 -0.029 0.245 0.451 104 L N -0.343 120.877 121.223 -0.005 0.000 2.685 104 L HA 0.151 4.495 4.340 0.007 0.000 0.233 104 L C 0.279 177.169 176.870 0.033 0.000 1.173 104 L CA -0.361 54.492 54.840 0.023 0.000 0.961 104 L CB -0.239 41.856 42.059 0.059 0.000 1.217 104 L HN -0.694 7.537 8.230 0.002 0.000 0.478 105 V N 0.000 119.926 119.914 0.020 0.000 2.409 105 V HA 0.000 4.128 4.120 0.014 0.000 0.244 105 V CA 0.000 62.308 62.300 0.014 0.000 1.235 105 V CB 0.000 31.824 31.823 0.002 0.000 1.184 105 V HN 0.000 8.109 8.190 0.011 0.087 0.556