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 1cqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPAKMIKP 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 4.453 4.480 -0.046 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 1.142 121.047 119.914 -0.016 0.000 2.481 2 V HA 0.378 4.683 4.120 0.062 -0.148 0.286 2 V C -0.154 175.989 176.094 0.081 0.000 1.042 2 V CA -0.746 61.573 62.300 0.032 0.000 0.928 2 V CB 0.615 32.442 31.823 0.006 0.000 0.986 2 V HN 0.225 8.397 8.190 -0.029 0.000 0.462 3 K N 7.232 127.698 120.400 0.109 0.000 2.471 3 K HA 0.378 4.741 4.320 0.072 0.000 0.252 3 K C -1.893 174.767 176.600 0.101 0.000 0.938 3 K CA -1.118 55.220 56.287 0.085 0.000 0.796 3 K CB 2.930 35.464 32.500 0.057 0.000 1.161 3 K HN -0.036 8.301 8.250 0.145 0.000 0.425 4 Q N 7.357 127.206 119.800 0.082 0.000 2.296 4 Q HA 0.137 4.655 4.340 0.081 -0.129 0.257 4 Q C -1.039 174.992 176.000 0.052 0.000 0.942 4 Q CA -0.517 55.329 55.803 0.071 0.000 0.939 4 Q CB 1.163 29.938 28.738 0.062 0.000 1.198 4 Q HN 0.387 8.700 8.270 0.071 0.000 0.429 5 I N 6.972 127.569 120.570 0.046 0.000 2.304 5 I HA 0.162 4.367 4.170 0.058 0.000 0.291 5 I C -0.768 175.367 176.117 0.029 0.000 1.018 5 I CA -1.971 59.362 61.300 0.055 0.000 1.260 5 I CB -0.904 37.161 38.000 0.107 0.000 1.390 5 I HN 0.158 8.390 8.210 0.036 0.000 0.475 6 E N 5.024 125.243 120.200 0.031 0.000 2.474 6 E HA 0.071 4.431 4.350 0.016 0.000 0.195 6 E C -0.841 175.773 176.600 0.022 0.000 1.039 6 E CA 0.307 56.720 56.400 0.022 0.000 0.881 6 E CB 0.794 30.508 29.700 0.023 0.000 0.970 6 E HN 0.600 8.982 8.360 0.037 0.000 0.486 7 S N -5.877 109.842 115.700 0.032 0.000 2.565 7 S HA 0.277 5.106 4.470 0.018 -0.348 0.269 7 S C -0.283 174.349 174.600 0.054 0.000 1.153 7 S CA -1.592 56.626 58.200 0.031 0.000 0.835 7 S CB 2.334 65.552 63.200 0.030 0.000 1.122 7 S HN -0.762 7.516 8.310 0.045 0.059 0.462 8 K N 1.364 121.787 120.400 0.040 0.000 2.147 8 K HA -0.317 4.054 4.320 0.084 0.000 0.205 8 K C 1.496 178.171 176.600 0.124 0.000 1.049 8 K CA 3.853 60.184 56.287 0.075 0.000 0.936 8 K CB -0.384 32.135 32.500 0.031 0.000 0.722 8 K HN -0.016 8.366 8.250 0.021 -0.119 0.446 9 T N -0.508 114.090 114.554 0.073 0.000 2.684 9 T HA -0.304 4.078 4.350 0.054 0.000 0.267 9 T C 1.235 175.970 174.700 0.059 0.000 1.036 9 T CA 4.336 66.470 62.100 0.057 0.000 1.148 9 T CB -0.633 68.256 68.868 0.035 0.000 0.863 9 T HN -0.103 8.149 8.240 0.053 0.020 0.436 10 A N 0.829 123.688 122.820 0.065 0.000 1.969 10 A HA -0.160 4.174 4.320 0.023 0.000 0.218 10 A C 1.539 179.160 177.584 0.062 0.000 1.169 10 A CA 2.580 54.647 52.037 0.050 0.000 0.635 10 A CB -0.938 18.091 19.000 0.049 0.000 0.810 10 A HN -0.640 7.549 8.150 0.065 0.000 0.445 11 F N 0.038 119.950 119.950 -0.062 0.000 2.126 11 F HA -0.407 4.048 4.527 -0.119 0.000 0.299 11 F C 1.620 177.350 175.800 -0.117 0.000 1.096 11 F CA 3.585 61.520 58.000 -0.107 0.000 1.255 11 F CB 0.217 39.148 39.000 -0.114 0.000 0.997 11 F HN -0.273 8.041 8.300 0.230 0.124 0.479 12 Q N -2.684 117.098 119.800 -0.031 0.000 2.079 12 Q HA -0.350 3.867 4.340 -0.206 0.000 0.200 12 Q C 2.809 178.722 176.000 -0.145 0.000 0.974 12 Q CA 3.058 58.791 55.803 -0.117 0.000 0.840 12 Q CB -0.774 27.959 28.738 -0.008 0.000 0.898 12 Q HN -0.173 8.158 8.270 0.111 0.006 0.430 13 E N 0.128 120.275 120.200 -0.089 0.000 2.072 13 E HA -0.269 4.042 4.350 -0.065 0.000 0.191 13 E C 2.251 178.784 176.600 -0.112 0.000 0.985 13 E CA 2.646 59.000 56.400 -0.076 0.000 0.801 13 E CB -0.686 28.992 29.700 -0.037 0.000 0.750 13 E HN -0.562 7.694 8.360 -0.047 0.075 0.452 14 A N -0.395 122.333 122.820 -0.154 0.000 1.930 14 A HA -0.183 4.074 4.320 -0.105 0.000 0.217 14 A C 2.117 179.561 177.584 -0.233 0.000 1.175 14 A CA 3.037 54.973 52.037 -0.170 0.000 0.627 14 A CB -0.718 18.177 19.000 -0.175 0.000 0.815 14 A HN 0.393 8.348 8.150 -0.151 0.105 0.443 15 L N -2.870 118.132 121.223 -0.368 0.000 2.083 15 L HA -0.463 3.688 4.340 -0.316 0.000 0.209 15 L C 2.058 178.826 176.870 -0.169 0.000 1.083 15 L CA 3.219 57.858 54.840 -0.334 0.000 0.752 15 L CB -0.397 41.391 42.059 -0.451 0.000 0.899 15 L HN -0.289 7.665 8.230 -0.461 0.000 0.433 16 D N -1.192 119.124 120.400 -0.140 0.000 2.144 16 D HA -0.230 4.372 4.640 -0.064 0.000 0.200 16 D C 1.591 177.854 176.300 -0.061 0.000 0.978 16 D CA 2.723 56.675 54.000 -0.079 0.000 0.833 16 D CB 0.118 40.881 40.800 -0.063 0.000 0.961 16 D HN -0.552 7.634 8.370 -0.165 0.085 0.470 17 A N -1.505 121.274 122.820 -0.069 0.000 1.930 17 A HA -0.161 4.138 4.320 -0.034 0.000 0.217 17 A C 1.883 179.442 177.584 -0.040 0.000 1.175 17 A CA 2.380 54.389 52.037 -0.046 0.000 0.627 17 A CB -0.414 18.559 19.000 -0.044 0.000 0.815 17 A HN -0.291 7.713 8.150 -0.090 0.092 0.443 18 A N -3.023 119.764 122.820 -0.055 0.000 1.972 18 A HA -0.293 4.010 4.320 -0.028 0.000 0.219 18 A C 0.593 178.162 177.584 -0.024 0.000 1.169 18 A CA 1.451 53.465 52.037 -0.039 0.000 0.635 18 A CB 0.300 19.269 19.000 -0.053 0.000 0.810 18 A HN -0.394 7.708 8.150 -0.081 0.000 0.446 19 G N -1.707 107.077 108.800 -0.027 0.000 2.561 19 G HA2 -0.532 3.419 3.960 -0.015 0.000 0.289 19 G HA3 -0.532 3.422 3.960 -0.010 0.000 0.289 19 G C -0.296 174.601 174.900 -0.005 0.000 1.169 19 G CA 1.282 46.374 45.100 -0.014 0.000 0.980 19 G HN -0.521 7.634 8.290 -0.041 0.111 0.550 20 D N 5.015 125.415 120.400 0.001 0.000 2.339 20 D HA 0.093 4.739 4.640 0.011 0.000 0.217 20 D C 0.311 176.616 176.300 0.008 0.000 1.050 20 D CA -0.183 53.822 54.000 0.007 0.000 0.856 20 D CB -0.273 40.532 40.800 0.007 0.000 0.922 20 D HN 0.225 8.595 8.370 -0.000 0.000 0.518 21 K N -0.339 120.063 120.400 0.003 0.000 2.202 21 K HA -0.004 4.319 4.320 0.006 0.000 0.264 21 K C -0.048 176.552 176.600 -0.001 0.000 1.010 21 K CA -0.049 56.240 56.287 0.002 0.000 0.940 21 K CB 0.943 33.443 32.500 0.000 0.000 0.983 21 K HN -0.688 7.491 8.250 -0.001 0.071 0.475 22 L N 1.034 122.252 121.223 -0.008 0.000 2.492 22 L HA -0.138 4.220 4.340 0.031 0.000 0.280 22 L C -0.944 175.905 176.870 -0.036 0.000 1.240 22 L CA 0.947 55.785 54.840 -0.004 0.000 0.831 22 L CB 1.091 43.133 42.059 -0.029 0.000 1.100 22 L HN 0.448 8.673 8.230 -0.009 0.000 0.505 23 V N 2.861 122.779 119.914 0.008 0.000 2.532 23 V HA 0.515 4.777 4.120 -0.121 -0.214 0.294 23 V C -1.358 174.725 176.094 -0.018 0.000 1.036 23 V CA -1.019 61.263 62.300 -0.030 0.000 0.876 23 V CB 1.990 33.828 31.823 0.024 0.000 1.012 23 V HN -0.196 8.047 8.190 0.087 0.000 0.432 24 V N 7.871 127.664 119.914 -0.201 0.000 2.539 24 V HA 0.432 4.396 4.120 -0.460 -0.120 0.292 24 V C -1.316 174.796 176.094 0.029 0.000 1.045 24 V CA -1.696 60.448 62.300 -0.260 0.000 0.945 24 V CB 1.633 33.248 31.823 -0.347 0.000 0.993 24 V HN 0.589 8.561 8.190 -0.363 0.000 0.464 25 V N 5.735 125.643 119.914 -0.009 0.000 2.444 25 V HA 0.360 4.663 4.120 0.037 -0.161 0.294 25 V C -1.680 174.236 176.094 -0.297 0.000 1.022 25 V CA -2.345 59.927 62.300 -0.047 0.000 0.850 25 V CB 2.009 33.844 31.823 0.020 0.000 0.992 25 V HN 0.903 8.880 8.190 -0.198 0.095 0.426 26 D N 6.628 126.718 120.400 -0.516 0.000 2.329 26 D HA 0.334 4.501 4.640 -0.788 0.000 0.232 26 D C -0.789 175.055 176.300 -0.760 0.000 1.088 26 D CA -1.348 52.171 54.000 -0.801 0.000 0.835 26 D CB 2.064 42.098 40.800 -1.278 0.000 1.078 26 D HN 0.562 8.708 8.370 -0.373 0.000 0.495 27 F N 5.847 125.481 119.950 -0.526 0.000 2.660 27 F HA 0.217 4.720 4.527 -0.278 -0.143 0.297 27 F C -0.336 175.238 175.800 -0.376 0.000 1.132 27 F CA -0.280 57.501 58.000 -0.365 0.000 1.372 27 F CB 0.126 38.941 39.000 -0.308 0.000 1.003 27 F HN 0.398 8.400 8.300 -0.497 0.000 0.524 28 S N 0.285 115.773 115.700 -0.353 0.000 2.563 28 S HA -0.172 4.101 4.470 -0.329 0.000 0.284 28 S C -0.912 173.527 174.600 -0.268 0.000 1.331 28 S CA 0.645 58.650 58.200 -0.325 0.000 1.047 28 S CB 0.943 63.950 63.200 -0.322 0.000 0.859 28 S HN -0.520 7.709 8.310 -0.502 -0.220 0.514 29 A N 2.695 125.288 122.820 -0.378 0.000 2.309 29 A HA 0.172 4.339 4.320 -0.255 0.000 0.290 29 A C 0.278 177.533 177.584 -0.548 0.000 1.206 29 A CA -1.035 50.680 52.037 -0.537 0.000 0.850 29 A CB 1.056 19.352 19.000 -1.174 0.000 1.118 29 A HN 0.363 8.260 8.150 -0.421 0.000 0.523 30 T N 5.240 119.631 114.554 -0.271 0.000 2.867 30 T HA -0.215 4.041 4.350 -0.157 0.000 0.268 30 T C 0.905 175.532 174.700 -0.122 0.000 1.057 30 T CA 2.626 64.638 62.100 -0.146 0.000 1.136 30 T CB 0.130 68.986 68.868 -0.020 0.000 0.874 30 T HN -0.148 8.259 8.240 -0.135 -0.248 0.466 31 W N -3.857 117.437 121.300 -0.011 0.000 2.519 31 W HA -0.036 4.621 4.660 -0.005 0.000 0.266 31 W C -1.044 175.472 176.519 -0.005 0.000 1.253 31 W CA -1.385 55.955 57.345 -0.008 0.000 1.274 31 W CB -1.023 28.431 29.460 -0.009 0.000 1.114 31 W HN -0.408 7.702 8.180 -0.087 0.017 0.596 32 C N 2.651 121.347 119.300 -1.007 0.000 2.373 32 C HA 0.166 4.406 4.460 -0.368 0.000 0.354 32 C C 1.456 176.239 174.990 -0.344 0.000 1.249 32 C CA -0.266 58.227 59.018 -0.875 0.000 1.784 32 C CB -0.222 26.621 27.740 -1.494 0.000 2.408 32 C HN -0.765 6.381 8.230 -1.560 0.148 0.542 33 G N 5.995 114.722 108.800 -0.121 0.000 2.433 33 G HA2 -0.207 3.723 3.960 -0.051 0.000 0.216 33 G HA3 -0.207 3.746 3.960 -0.013 0.000 0.216 33 G C -1.422 173.433 174.900 -0.074 0.000 1.186 33 G CA 2.904 47.968 45.100 -0.059 0.000 0.779 33 G HN 0.709 8.980 8.290 -0.031 0.000 0.543 34 P HA -0.215 4.194 4.420 -0.019 0.000 0.216 34 P C 1.030 178.287 177.300 -0.071 0.000 1.150 34 P CA 2.468 65.537 63.100 -0.052 0.000 0.843 34 P CB -0.684 30.989 31.700 -0.046 0.000 0.787 35 A N -3.335 119.392 122.820 -0.156 0.000 1.855 35 A HA -0.257 4.002 4.320 -0.102 0.000 0.213 35 A C 2.011 179.525 177.584 -0.117 0.000 1.195 35 A CA 2.466 54.403 52.037 -0.166 0.000 0.610 35 A CB -0.680 18.130 19.000 -0.316 0.000 0.837 35 A HN -0.260 7.740 8.150 -0.225 0.015 0.444 36 K N -0.327 119.984 120.400 -0.148 0.000 2.103 36 K HA -0.337 3.938 4.320 -0.076 0.000 0.207 36 K C 2.339 178.935 176.600 -0.007 0.000 1.048 36 K CA 2.938 59.177 56.287 -0.080 0.000 0.930 36 K CB -0.032 32.416 32.500 -0.086 0.000 0.716 36 K HN -0.045 8.076 8.250 -0.215 0.000 0.444 37 M N -1.159 118.439 119.600 -0.003 0.000 2.267 37 M HA -0.253 4.253 4.480 0.043 0.000 0.263 37 M C 1.181 177.540 176.300 0.097 0.000 1.063 37 M CA 2.601 57.925 55.300 0.041 0.000 1.090 37 M CB -0.184 32.434 32.600 0.030 0.000 1.392 37 M HN 0.189 8.339 8.290 -0.035 0.119 0.422 38 I N -3.934 116.696 120.570 0.101 0.000 3.564 38 I HA -0.169 4.119 4.170 0.196 0.000 0.294 38 I C 0.189 176.468 176.117 0.270 0.000 1.289 38 I CA 0.566 61.973 61.300 0.178 0.000 1.325 38 I CB -0.571 37.523 38.000 0.156 0.000 1.039 38 I HN -0.611 7.495 8.210 0.055 0.138 0.474 39 K N 0.566 121.094 120.400 0.213 0.000 2.211 39 K HA -0.076 4.460 4.320 0.360 0.000 0.203 39 K C -0.803 176.000 176.600 0.338 0.000 1.050 39 K CA 4.731 61.187 56.287 0.282 0.000 0.945 39 K CB -2.535 30.072 32.500 0.177 0.000 0.732 39 K HN -0.019 8.114 8.250 0.137 0.199 0.451 40 P HA -0.174 4.322 4.420 0.126 0.000 0.216 40 P C 1.413 178.792 177.300 0.132 0.000 1.150 40 P CA 3.155 66.351 63.100 0.162 0.000 0.843 40 P CB -0.444 31.312 31.700 0.093 0.000 0.787 41 F N -3.234 116.796 119.950 0.134 0.000 2.113 41 F HA -0.307 4.251 4.527 0.051 0.000 0.297 41 F C 1.949 177.809 175.800 0.099 0.000 1.103 41 F CA 3.916 61.976 58.000 0.100 0.000 1.248 41 F CB -0.284 38.784 39.000 0.113 0.000 0.999 41 F HN -0.830 7.871 8.300 0.684 0.008 0.475 42 F N 0.900 121.005 119.950 0.259 0.000 2.075 42 F HA -0.560 4.077 4.527 0.184 0.000 0.297 42 F C 1.038 176.820 175.800 -0.030 0.000 1.113 42 F CA 3.890 61.995 58.000 0.175 0.000 1.218 42 F CB 0.181 39.363 39.000 0.303 0.000 0.984 42 F HN -0.768 7.896 8.300 0.607 0.000 0.472 43 H N -0.734 118.357 119.070 0.035 0.000 2.357 43 H HA -0.221 4.180 4.556 -0.258 0.000 0.301 43 H C 2.993 178.153 175.328 -0.280 0.000 1.082 43 H CA 3.374 59.338 56.048 -0.140 0.000 1.342 43 H CB 0.554 30.343 29.762 0.046 0.000 1.389 43 H HN 0.604 9.056 8.280 0.474 0.112 0.511 44 S N 1.363 117.000 115.700 -0.104 0.000 2.382 44 S HA -0.332 4.058 4.470 -0.134 0.000 0.228 44 S C 2.028 176.422 174.600 -0.343 0.000 1.027 44 S CA 3.554 61.636 58.200 -0.195 0.000 0.991 44 S CB 0.019 63.096 63.200 -0.205 0.000 0.823 44 S HN 0.332 8.538 8.310 0.041 0.128 0.469 45 L N -0.038 120.942 121.223 -0.405 0.000 2.353 45 L HA -0.306 3.880 4.340 -0.257 0.000 0.220 45 L C 1.261 177.719 176.870 -0.686 0.000 1.133 45 L CA 2.296 56.888 54.840 -0.413 0.000 0.798 45 L CB -0.570 41.344 42.059 -0.242 0.000 0.922 45 L HN 0.118 8.145 8.230 -0.338 0.000 0.445 46 S N -0.475 114.602 115.700 -1.038 0.000 2.392 46 S HA -0.393 3.336 4.470 -1.235 0.000 0.232 46 S C 1.490 175.882 174.600 -0.346 0.000 1.041 46 S CA 3.569 61.238 58.200 -0.885 0.000 1.026 46 S CB -0.748 62.010 63.200 -0.736 0.000 0.845 46 S HN -0.407 7.135 8.310 -1.014 0.160 0.465 47 E N -3.162 116.848 120.200 -0.317 0.000 2.435 47 E HA -0.086 4.180 4.350 -0.139 0.000 0.195 47 E C 1.740 178.221 176.600 -0.198 0.000 1.029 47 E CA 0.476 56.760 56.400 -0.193 0.000 0.865 47 E CB -0.313 29.283 29.700 -0.174 0.000 0.833 47 E HN -0.608 7.516 8.360 -0.382 0.007 0.510 48 K N 0.798 121.038 120.400 -0.265 0.000 2.116 48 K HA -0.149 3.958 4.320 -0.354 0.000 0.203 48 K C 1.039 177.290 176.600 -0.582 0.000 1.052 48 K CA 1.182 57.220 56.287 -0.416 0.000 0.952 48 K CB 0.653 32.884 32.500 -0.448 0.000 0.729 48 K HN -0.105 7.758 8.250 -0.292 0.211 0.446 49 Y N -0.284 120.035 120.300 0.031 0.000 2.562 49 Y HA 0.216 4.811 4.550 0.076 0.000 0.363 49 Y C -0.662 175.321 175.900 0.139 0.000 0.991 49 Y CA -2.632 55.541 58.100 0.122 0.000 1.121 49 Y CB -0.630 37.975 38.460 0.242 0.000 1.159 49 Y HN 0.018 8.295 8.280 -0.005 0.000 0.651 50 S N 0.923 116.699 115.700 0.127 0.000 2.537 50 S HA -0.215 4.438 4.470 0.102 -0.122 0.240 50 S C 1.011 175.680 174.600 0.115 0.000 0.981 50 S CA 1.840 60.096 58.200 0.094 0.000 0.948 50 S CB 0.047 63.259 63.200 0.020 0.000 0.759 50 S HN -0.027 8.305 8.310 0.036 0.000 0.531 51 N N -0.297 118.490 118.700 0.146 0.000 2.322 51 N HA 0.065 4.849 4.740 0.074 0.000 0.194 51 N C -2.027 173.544 175.510 0.101 0.000 1.126 51 N CA 0.302 53.416 53.050 0.107 0.000 0.845 51 N CB 0.405 38.954 38.487 0.104 0.000 0.976 51 N HN -0.334 8.073 8.380 0.192 0.088 0.475 52 V N -1.859 118.143 119.914 0.146 0.000 2.735 52 V HA 0.121 4.228 4.120 -0.021 0.000 0.310 52 V C -1.438 174.669 176.094 0.023 0.000 1.061 52 V CA -1.774 60.542 62.300 0.028 0.000 0.913 52 V CB 3.445 35.240 31.823 -0.047 0.000 1.005 52 V HN -0.257 7.866 8.190 0.227 0.203 0.428 53 I N 5.035 125.547 120.570 -0.095 0.000 2.315 53 I HA 0.127 4.364 4.170 0.111 0.000 0.291 53 I C -1.241 174.792 176.117 -0.139 0.000 1.006 53 I CA -2.533 58.756 61.300 -0.017 0.000 1.265 53 I CB -0.446 37.541 38.000 -0.022 0.000 1.387 53 I HN 0.284 8.418 8.210 -0.126 0.000 0.475 54 F N 7.055 126.966 119.950 -0.065 0.000 2.415 54 F HA 0.209 4.858 4.527 0.007 -0.118 0.348 54 F C -1.182 174.681 175.800 0.106 0.000 1.119 54 F CA -0.951 57.002 58.000 -0.078 0.000 1.069 54 F CB 1.313 40.007 39.000 -0.509 0.000 1.124 54 F HN -0.273 8.275 8.300 0.414 0.000 0.472 55 L N 2.093 123.552 121.223 0.393 0.000 2.325 55 L HA 0.666 5.313 4.340 0.222 -0.173 0.278 55 L C -1.285 175.770 176.870 0.309 0.000 1.023 55 L CA -1.402 53.601 54.840 0.271 0.000 0.811 55 L CB 2.559 44.696 42.059 0.129 0.000 1.249 55 L HN 1.052 9.420 8.230 0.409 0.108 0.431 56 E N 2.695 123.009 120.200 0.191 0.000 2.166 56 E HA 0.307 4.584 4.350 -0.122 0.000 0.275 56 E C -1.913 174.623 176.600 -0.107 0.000 0.941 56 E CA -1.131 55.287 56.400 0.031 0.000 0.784 56 E CB 2.795 32.577 29.700 0.137 0.000 1.115 56 E HN 0.134 8.598 8.360 0.173 0.000 0.399 57 V N 5.959 125.708 119.914 -0.274 0.000 2.588 57 V HA 0.320 4.343 4.120 -0.161 0.000 0.304 57 V C -1.705 174.288 176.094 -0.167 0.000 1.042 57 V CA -1.409 60.725 62.300 -0.278 0.000 0.877 57 V CB 2.969 34.411 31.823 -0.635 0.000 0.996 57 V HN 0.897 8.767 8.190 -0.376 0.094 0.425 58 D N 5.096 125.459 120.400 -0.062 0.000 2.274 58 D HA 0.341 4.965 4.640 -0.028 0.000 0.239 58 D C 0.971 177.307 176.300 0.060 0.000 1.104 58 D CA -2.293 51.706 54.000 -0.002 0.000 0.840 58 D CB 2.033 42.847 40.800 0.023 0.000 1.100 58 D HN 0.331 8.672 8.370 -0.050 0.000 0.477 59 V N 2.815 122.787 119.914 0.098 0.000 2.913 59 V HA -0.157 4.038 4.120 0.124 0.000 0.260 59 V C 0.107 176.276 176.094 0.125 0.000 1.098 59 V CA 2.054 64.429 62.300 0.126 0.000 1.121 59 V CB -0.212 31.689 31.823 0.130 0.000 0.714 59 V HN 0.483 8.713 8.190 0.067 0.000 0.487 60 D N -1.240 119.258 120.400 0.163 0.000 2.259 60 D HA 0.069 4.766 4.640 0.094 0.000 0.216 60 D C 1.096 177.441 176.300 0.075 0.000 0.961 60 D CA 2.697 56.777 54.000 0.133 0.000 0.878 60 D CB 0.722 41.655 40.800 0.221 0.000 1.009 60 D HN -0.725 7.916 8.370 0.179 -0.164 0.490 61 D N -1.530 118.914 120.400 0.072 0.000 2.346 61 D HA 0.001 4.662 4.640 0.036 0.000 0.206 61 D C 0.222 176.541 176.300 0.031 0.000 1.001 61 D CA 0.752 54.778 54.000 0.043 0.000 0.871 61 D CB 1.069 41.894 40.800 0.041 0.000 0.943 61 D HN 0.095 8.826 8.370 0.088 -0.309 0.518 62 A N -0.830 122.010 122.820 0.034 0.000 2.749 62 A HA 0.530 4.858 4.320 0.014 0.000 0.299 62 A C -0.604 176.997 177.584 0.028 0.000 1.105 62 A CA -1.123 50.926 52.037 0.020 0.000 0.987 62 A CB -0.088 18.913 19.000 0.002 0.000 1.180 62 A HN -0.016 8.018 8.150 0.048 0.144 0.528 63 Q N -1.361 118.455 119.800 0.027 0.000 2.226 63 Q HA -0.369 4.059 4.340 0.028 -0.071 0.204 63 Q C 0.654 176.650 176.000 -0.005 0.000 0.975 63 Q CA 2.930 58.743 55.803 0.017 0.000 0.866 63 Q CB -0.537 28.207 28.738 0.010 0.000 0.915 63 Q HN 0.009 8.229 8.270 0.027 0.066 0.440 64 D N -2.449 117.946 120.400 -0.007 0.000 2.144 64 D HA -0.246 4.382 4.640 -0.021 0.000 0.199 64 D C 1.654 177.930 176.300 -0.040 0.000 0.984 64 D CA 2.326 56.315 54.000 -0.019 0.000 0.834 64 D CB -1.078 39.717 40.800 -0.008 0.000 0.955 64 D HN 0.144 8.485 8.370 0.000 0.029 0.465 65 V N 0.640 120.526 119.914 -0.047 0.000 2.379 65 V HA -0.336 3.670 4.120 -0.190 0.000 0.245 65 V C 2.198 178.261 176.094 -0.052 0.000 1.044 65 V CA 2.515 64.743 62.300 -0.119 0.000 1.036 65 V CB -0.728 30.992 31.823 -0.171 0.000 0.664 65 V HN -0.617 7.458 8.190 -0.024 0.101 0.453 66 A N -1.082 121.748 122.820 0.017 0.000 1.898 66 A HA -0.231 3.781 4.320 -0.513 0.000 0.216 66 A C 2.272 179.730 177.584 -0.210 0.000 1.181 66 A CA 3.136 55.061 52.037 -0.186 0.000 0.620 66 A CB -0.495 18.454 19.000 -0.085 0.000 0.819 66 A HN -0.409 7.771 8.150 0.050 0.000 0.442 67 S N -1.370 114.263 115.700 -0.111 0.000 2.399 67 S HA -0.346 4.065 4.470 -0.099 0.000 0.231 67 S C 2.475 177.020 174.600 -0.092 0.000 1.022 67 S CA 2.774 60.919 58.200 -0.092 0.000 0.983 67 S CB -0.366 62.802 63.200 -0.054 0.000 0.803 67 S HN 0.340 8.491 8.310 -0.071 0.117 0.480 68 E N 2.474 122.620 120.200 -0.090 0.000 2.110 68 E HA -0.260 4.068 4.350 -0.038 0.000 0.193 68 E C 0.587 177.144 176.600 -0.072 0.000 0.988 68 E CA 2.407 58.770 56.400 -0.062 0.000 0.804 68 E CB -0.026 29.641 29.700 -0.055 0.000 0.745 68 E HN -0.484 7.715 8.360 -0.094 0.105 0.458 69 A N -4.747 117.986 122.820 -0.146 0.000 2.251 69 A HA -0.041 4.241 4.320 -0.063 0.000 0.209 69 A C -1.266 176.211 177.584 -0.179 0.000 1.187 69 A CA -0.117 51.824 52.037 -0.160 0.000 0.823 69 A CB 0.202 19.020 19.000 -0.304 0.000 0.846 69 A HN -0.710 7.215 8.150 -0.203 0.103 0.486 70 E N -4.333 115.769 120.200 -0.164 0.000 2.320 70 E HA -0.363 3.918 4.350 -0.115 0.000 0.234 70 E C -0.903 175.593 176.600 -0.174 0.000 1.183 70 E CA 0.580 56.900 56.400 -0.133 0.000 0.713 70 E CB -2.825 26.825 29.700 -0.084 0.000 1.226 70 E HN -0.449 7.607 8.360 -0.155 0.211 0.382 71 V N -1.067 118.690 119.914 -0.262 0.000 2.540 71 V HA -0.261 3.685 4.120 -0.289 0.000 0.297 71 V C 0.765 176.766 176.094 -0.156 0.000 1.024 71 V CA 1.700 63.830 62.300 -0.282 0.000 1.105 71 V CB 0.267 31.845 31.823 -0.408 0.000 0.938 71 V HN -0.586 7.422 8.190 -0.304 0.000 0.482 72 K N 4.983 125.313 120.400 -0.117 0.000 2.354 72 K HA 0.041 4.326 4.320 -0.057 0.000 0.194 72 K C -0.149 176.423 176.600 -0.046 0.000 1.038 72 K CA -0.326 55.922 56.287 -0.065 0.000 1.052 72 K CB 0.116 32.587 32.500 -0.047 0.000 0.861 72 K HN 0.322 8.495 8.250 -0.128 0.000 0.535 73 A N -0.783 121.998 122.820 -0.063 0.000 2.608 73 A HA 0.260 4.573 4.320 -0.013 0.000 0.292 73 A C -2.345 175.195 177.584 -0.073 0.000 1.066 73 A CA -0.098 51.916 52.037 -0.039 0.000 0.676 73 A CB 1.548 20.537 19.000 -0.017 0.000 1.277 73 A HN -0.576 7.474 8.150 -0.100 0.040 0.413 74 T N -2.244 112.270 114.554 -0.066 0.000 2.907 74 T HA 0.354 4.681 4.350 -0.172 -0.080 0.292 74 T C -1.810 172.814 174.700 -0.126 0.000 1.043 74 T CA -2.887 59.134 62.100 -0.131 0.000 1.003 74 T CB 1.283 70.067 68.868 -0.140 0.000 1.084 74 T HN -0.108 8.113 8.240 -0.032 0.000 0.483 75 P HA 0.175 4.383 4.420 -0.353 0.000 0.279 75 P C -1.665 175.378 177.300 -0.428 0.000 1.239 75 P CA -0.193 62.705 63.100 -0.338 0.000 0.789 75 P CB 1.177 32.682 31.700 -0.326 0.000 0.933 76 T N 2.271 116.484 114.554 -0.568 0.000 2.848 76 T HA 0.547 4.782 4.350 -0.401 -0.125 0.285 76 T C -1.131 173.153 174.700 -0.693 0.000 0.995 76 T CA 0.066 61.879 62.100 -0.478 0.000 0.970 76 T CB 2.765 71.493 68.868 -0.232 0.000 0.976 76 T HN -0.043 7.882 8.240 -0.524 0.000 0.441 77 F N 5.971 125.656 119.950 -0.442 0.000 2.436 77 F HA 0.794 5.338 4.527 -0.331 -0.216 0.340 77 F C -0.946 174.647 175.800 -0.344 0.000 1.113 77 F CA -1.684 56.024 58.000 -0.487 0.000 1.022 77 F CB 2.302 40.836 39.000 -0.776 0.000 1.128 77 F HN 0.622 8.579 8.300 -0.571 0.000 0.466 78 Q N 0.202 119.967 119.800 -0.058 0.000 2.365 78 Q HA 0.564 5.109 4.340 0.136 -0.123 0.269 78 Q C -1.166 174.727 176.000 -0.179 0.000 1.061 78 Q CA -1.472 54.366 55.803 0.059 0.000 0.816 78 Q CB 4.303 33.276 28.738 0.391 0.000 1.325 78 Q HN 0.714 8.949 8.270 -0.058 0.000 0.446 79 F N 0.600 120.541 119.950 -0.015 0.000 2.443 79 F HA 0.595 5.368 4.527 0.139 -0.163 0.335 79 F C -0.532 175.114 175.800 -0.257 0.000 1.104 79 F CA -1.069 56.927 58.000 -0.007 0.000 1.013 79 F CB 2.412 41.405 39.000 -0.012 0.000 1.136 79 F HN 0.889 9.264 8.300 0.302 0.106 0.470 80 F N 1.529 121.581 119.950 0.170 0.000 2.563 80 F HA 0.646 5.451 4.527 0.128 -0.201 0.316 80 F C -1.601 174.234 175.800 0.058 0.000 1.076 80 F CA -1.424 56.638 58.000 0.102 0.000 0.921 80 F CB 5.131 44.156 39.000 0.041 0.000 1.209 80 F HN 0.962 9.371 8.300 0.361 0.108 0.462 81 K N -0.479 120.046 120.400 0.208 0.000 2.581 81 K HA 0.395 4.772 4.320 0.096 0.000 0.249 81 K C -0.102 176.552 176.600 0.091 0.000 0.966 81 K CA -0.455 55.898 56.287 0.111 0.000 0.811 81 K CB 2.871 35.411 32.500 0.068 0.000 1.223 81 K HN 0.842 9.167 8.250 0.225 0.060 0.438 82 K N 5.195 125.630 120.400 0.059 0.000 3.069 82 K HA -0.334 4.143 4.320 0.019 -0.145 0.267 82 K C -0.294 176.338 176.600 0.054 0.000 1.082 82 K CA 1.181 57.492 56.287 0.039 0.000 0.782 82 K CB -1.986 30.535 32.500 0.034 0.000 1.230 82 K HN 0.779 9.057 8.250 0.046 0.000 0.488 83 G N -6.028 102.815 108.800 0.073 0.000 2.143 83 G HA2 -0.443 3.530 3.960 0.021 0.000 0.248 83 G HA3 -0.443 3.536 3.960 0.032 0.000 0.248 83 G C -0.807 174.228 174.900 0.226 0.000 0.991 83 G CA -0.013 45.137 45.100 0.084 0.000 0.689 83 G HN 0.399 8.711 8.290 0.076 0.024 0.522 84 Q N -0.185 119.760 119.800 0.243 0.000 2.316 84 Q HA 0.157 4.628 4.340 0.220 0.000 0.264 84 Q C -0.941 175.140 176.000 0.136 0.000 0.987 84 Q CA -2.170 53.753 55.803 0.201 0.000 0.852 84 Q CB 2.242 31.038 28.738 0.096 0.000 1.287 84 Q HN -0.161 8.079 8.270 0.197 0.148 0.448 85 K N 7.014 127.408 120.400 -0.011 0.000 2.349 85 K HA 0.055 3.987 4.320 -1.008 -0.217 0.288 85 K C -0.073 176.409 176.600 -0.196 0.000 1.058 85 K CA 0.472 56.470 56.287 -0.482 0.000 0.953 85 K CB 0.113 32.332 32.500 -0.469 0.000 0.997 85 K HN 0.516 8.834 8.250 0.114 0.000 0.477 86 V N 2.022 121.844 119.914 -0.154 0.000 3.253 86 V HA 0.500 4.589 4.120 -0.051 0.000 0.320 86 V C -1.001 175.069 176.094 -0.040 0.000 1.442 86 V CA -1.709 60.555 62.300 -0.060 0.000 1.097 86 V CB 0.355 32.158 31.823 -0.032 0.000 1.008 86 V HN 0.228 8.302 8.190 -0.194 0.000 0.463 87 G N 0.526 109.324 108.800 -0.005 0.000 2.442 87 G HA2 -0.079 3.904 3.960 0.039 0.000 0.296 87 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.296 87 G C -3.361 171.703 174.900 0.274 0.000 1.564 87 G CA 0.794 45.941 45.100 0.078 0.000 0.828 87 G HN -0.752 7.498 8.290 -0.066 0.000 0.571 88 E N 1.545 121.922 120.200 0.295 0.000 2.380 88 E HA 0.916 5.695 4.350 0.391 -0.194 0.281 88 E C -2.050 174.776 176.600 0.377 0.000 0.999 88 E CA -0.784 55.799 56.400 0.306 0.000 0.800 88 E CB 3.705 33.481 29.700 0.127 0.000 1.228 88 E HN 0.025 8.522 8.360 0.229 0.000 0.436 89 F N -0.611 119.503 119.950 0.273 0.000 2.741 89 F HA 0.465 5.075 4.527 0.138 0.000 0.311 89 F C -3.050 172.891 175.800 0.235 0.000 1.149 89 F CA -0.875 57.253 58.000 0.213 0.000 0.930 89 F CB 1.632 40.757 39.000 0.208 0.000 1.312 89 F HN 0.193 8.482 8.300 -0.019 0.000 0.450 90 S N -0.650 115.310 115.700 0.434 0.000 2.634 90 S HA 0.825 5.488 4.470 0.112 -0.125 0.296 90 S C -0.636 174.209 174.600 0.410 0.000 1.104 90 S CA -1.456 56.901 58.200 0.262 0.000 0.920 90 S CB 3.151 66.415 63.200 0.106 0.000 1.111 90 S HN 0.028 8.621 8.310 0.473 0.000 0.493 91 G N -0.130 108.849 108.800 0.299 0.000 2.627 91 G HA2 -0.146 3.912 3.960 0.162 0.000 0.680 91 G HA3 -0.146 3.970 3.960 0.259 0.000 0.680 91 G C -1.291 173.797 174.900 0.313 0.000 1.341 91 G CA -0.423 44.832 45.100 0.258 0.000 0.835 91 G HN -0.344 8.063 8.290 0.194 0.000 0.643 92 A N 2.980 125.915 122.820 0.192 0.000 3.048 92 A HA -0.113 4.365 4.320 0.262 0.000 0.264 92 A C -1.337 176.331 177.584 0.140 0.000 1.796 92 A CA -0.355 51.791 52.037 0.181 0.000 1.445 92 A CB -1.463 17.590 19.000 0.088 0.000 1.074 92 A HN 0.338 8.567 8.150 0.131 0.000 0.621 93 N N 2.717 121.536 118.700 0.199 0.000 2.696 93 N HA 0.146 4.877 4.740 -0.014 0.000 0.246 93 N C 0.333 175.845 175.510 0.004 0.000 1.057 93 N CA -0.858 52.224 53.050 0.053 0.000 0.867 93 N CB 0.750 39.245 38.487 0.014 0.000 1.141 93 N HN -0.159 8.386 8.380 0.372 0.058 0.517 94 K N 4.349 124.686 120.400 -0.105 0.000 2.148 94 K HA -0.305 3.973 4.320 -0.069 0.000 0.204 94 K C 0.863 177.407 176.600 -0.093 0.000 1.050 94 K CA 2.891 59.091 56.287 -0.144 0.000 0.942 94 K CB -0.201 32.025 32.500 -0.457 0.000 0.724 94 K HN 0.324 8.478 8.250 -0.159 0.000 0.446 95 E N -1.256 118.867 120.200 -0.129 0.000 2.150 95 E HA -0.281 4.081 4.350 0.019 0.000 0.193 95 E C 1.799 178.370 176.600 -0.049 0.000 0.985 95 E CA 2.673 59.044 56.400 -0.048 0.000 0.814 95 E CB -1.039 28.623 29.700 -0.064 0.000 0.752 95 E HN 0.140 8.374 8.360 -0.181 0.018 0.466 96 K N -0.296 120.035 120.400 -0.115 0.000 2.152 96 K HA -0.251 3.930 4.320 -0.232 0.000 0.206 96 K C 1.832 178.358 176.600 -0.122 0.000 1.048 96 K CA 2.917 59.059 56.287 -0.241 0.000 0.933 96 K CB -0.478 31.706 32.500 -0.526 0.000 0.721 96 K HN -0.785 7.276 8.250 -0.115 0.120 0.447 97 L N -2.629 118.623 121.223 0.049 0.000 2.079 97 L HA -0.391 4.229 4.340 0.468 0.000 0.210 97 L C 1.548 178.517 176.870 0.166 0.000 1.081 97 L CA 2.973 57.954 54.840 0.235 0.000 0.752 97 L CB -0.385 41.794 42.059 0.199 0.000 0.896 97 L HN -0.526 7.596 8.230 0.015 0.117 0.433 98 E N -0.525 119.745 120.200 0.117 0.000 2.077 98 E HA -0.405 4.024 4.350 0.131 0.000 0.193 98 E C 1.954 178.553 176.600 -0.000 0.000 0.989 98 E CA 3.198 59.660 56.400 0.104 0.000 0.800 98 E CB -0.216 29.574 29.700 0.149 0.000 0.746 98 E HN -0.561 7.749 8.360 0.102 0.111 0.452 99 A N -1.326 121.473 122.820 -0.035 0.000 1.897 99 A HA -0.283 4.000 4.320 -0.061 0.000 0.215 99 A C 2.122 179.621 177.584 -0.140 0.000 1.181 99 A CA 3.336 55.323 52.037 -0.084 0.000 0.620 99 A CB -0.572 18.365 19.000 -0.106 0.000 0.821 99 A HN -0.542 7.588 8.150 -0.034 0.000 0.443 100 T N 1.806 116.257 114.554 -0.173 0.000 2.746 100 T HA -0.373 3.779 4.350 -0.329 0.000 0.267 100 T C 1.886 176.387 174.700 -0.332 0.000 1.039 100 T CA 5.454 67.354 62.100 -0.333 0.000 1.142 100 T CB -0.396 68.178 68.868 -0.489 0.000 0.866 100 T HN -0.146 8.016 8.240 -0.129 0.000 0.444 101 I N 0.891 121.358 120.570 -0.171 0.000 2.179 101 I HA -0.640 3.458 4.170 -0.120 0.000 0.242 101 I C 1.127 177.103 176.117 -0.235 0.000 1.088 101 I CA 4.746 65.936 61.300 -0.184 0.000 1.357 101 I CB -0.354 37.480 38.000 -0.277 0.000 1.051 101 I HN 0.031 8.199 8.210 -0.071 0.000 0.409 102 N N -0.963 117.611 118.700 -0.210 0.000 2.166 102 N HA -0.339 4.318 4.740 -0.138 0.000 0.186 102 N C 1.697 177.135 175.510 -0.119 0.000 1.019 102 N CA 3.165 56.132 53.050 -0.138 0.000 0.856 102 N CB 0.130 38.572 38.487 -0.075 0.000 0.993 102 N HN -0.471 7.731 8.380 -0.188 0.066 0.426 103 E N -0.581 119.531 120.200 -0.147 0.000 2.106 103 E HA -0.133 4.154 4.350 -0.105 0.000 0.192 103 E C 1.539 178.058 176.600 -0.134 0.000 0.984 103 E CA 2.252 58.569 56.400 -0.139 0.000 0.806 103 E CB 0.444 30.037 29.700 -0.179 0.000 0.750 103 E HN 0.025 8.057 8.360 -0.173 0.224 0.458 104 L N -2.089 119.036 121.223 -0.163 0.000 2.607 104 L HA 0.139 4.421 4.340 -0.097 0.000 0.228 104 L C 0.707 177.530 176.870 -0.080 0.000 1.123 104 L CA -0.341 54.428 54.840 -0.118 0.000 0.890 104 L CB 0.813 42.793 42.059 -0.132 0.000 1.103 104 L HN -0.104 7.918 8.230 -0.207 0.084 0.468 105 V N 0.000 119.859 119.914 -0.091 0.000 2.409 105 V HA 0.000 4.085 4.120 -0.059 0.000 0.244 105 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 105 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 105 V HN 0.000 7.952 8.190 -0.114 0.170 0.556