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 1xoa_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.207 58.200 0.011 0.000 1.107 1 S CB 0.000 63.229 63.200 0.048 0.000 0.593 2 D N 2.150 122.538 120.400 -0.020 0.000 4.378 2 D HA 0.006 4.634 4.640 -0.021 0.000 0.318 2 D C -1.056 175.216 176.300 -0.048 0.000 1.651 2 D CA 0.321 54.302 54.000 -0.031 0.000 0.976 2 D CB 0.700 41.480 40.800 -0.033 0.000 1.451 2 D HN -0.280 8.080 8.370 -0.017 0.000 0.665 3 K N 1.907 122.274 120.400 -0.056 0.000 3.141 3 K HA 0.220 4.500 4.320 -0.067 0.000 0.248 3 K C -1.450 175.083 176.600 -0.111 0.000 1.282 3 K CA -0.542 55.704 56.287 -0.068 0.000 1.251 3 K CB -0.712 31.763 32.500 -0.041 0.000 1.533 3 K HN 0.362 8.583 8.250 -0.048 0.000 0.409 4 I N 0.939 121.413 120.570 -0.161 0.000 2.359 4 I HA 0.181 4.373 4.170 -0.240 -0.166 0.284 4 I C -0.884 174.968 176.117 -0.442 0.000 1.018 4 I CA -2.283 58.851 61.300 -0.277 0.000 1.173 4 I CB 0.643 38.487 38.000 -0.260 0.000 1.326 4 I HN -0.378 7.641 8.210 -0.133 0.111 0.462 5 I N 7.569 127.911 120.570 -0.380 0.000 2.337 5 I HA 0.058 4.037 4.170 -0.318 0.000 0.291 5 I C -0.780 175.079 176.117 -0.430 0.000 1.046 5 I CA -2.151 58.939 61.300 -0.350 0.000 1.324 5 I CB -0.537 37.329 38.000 -0.224 0.000 1.409 5 I HN 0.892 8.814 8.210 -0.291 0.114 0.494 6 H N 8.730 127.787 119.070 -0.022 0.000 3.045 6 H HA 0.080 4.886 4.556 0.076 -0.204 0.254 6 H C -0.129 175.207 175.328 0.013 0.000 1.747 6 H CA -1.049 55.020 56.048 0.035 0.000 1.444 6 H CB -1.890 27.910 29.762 0.064 0.000 1.778 6 H HN 0.293 8.403 8.280 -0.283 0.000 0.544 7 L N 1.538 122.766 121.223 0.009 0.000 2.479 7 L HA -0.163 4.155 4.340 -0.037 0.000 0.270 7 L C 0.620 177.517 176.870 0.044 0.000 1.236 7 L CA 1.058 55.885 54.840 -0.022 0.000 0.823 7 L CB 0.729 42.717 42.059 -0.117 0.000 1.098 7 L HN -0.271 7.889 8.230 -0.049 0.041 0.500 8 T N -5.367 109.221 114.554 0.056 0.000 2.901 8 T HA 0.329 4.839 4.350 0.058 -0.124 0.293 8 T C -0.446 174.333 174.700 0.132 0.000 1.084 8 T CA -1.925 60.219 62.100 0.073 0.000 1.008 8 T CB 3.508 72.407 68.868 0.051 0.000 1.170 8 T HN 0.453 8.718 8.240 0.042 0.000 0.509 9 D N 1.400 121.864 120.400 0.108 0.000 2.133 9 D HA -0.391 4.331 4.640 0.137 0.000 0.195 9 D C 1.205 177.590 176.300 0.140 0.000 0.997 9 D CA 4.036 58.106 54.000 0.115 0.000 0.840 9 D CB 0.394 41.225 40.800 0.052 0.000 0.947 9 D HN 0.458 9.232 8.370 0.069 -0.363 0.452 10 D N -2.940 117.516 120.400 0.093 0.000 2.097 10 D HA -0.239 4.445 4.640 0.072 0.000 0.195 10 D C 2.044 178.393 176.300 0.082 0.000 0.989 10 D CA 3.366 57.411 54.000 0.075 0.000 0.827 10 D CB -0.115 40.713 40.800 0.047 0.000 0.966 10 D HN 0.299 8.708 8.370 0.072 0.004 0.456 11 S N -0.799 114.945 115.700 0.073 0.000 2.436 11 S HA -0.212 4.268 4.470 0.017 0.000 0.228 11 S C 1.265 175.875 174.600 0.017 0.000 1.014 11 S CA 2.447 60.664 58.200 0.029 0.000 0.950 11 S CB 0.435 63.632 63.200 -0.005 0.000 0.784 11 S HN -0.587 7.686 8.310 0.075 0.081 0.504 12 F N 3.093 123.009 119.950 -0.056 0.000 2.063 12 F HA -0.548 3.887 4.527 -0.153 0.000 0.297 12 F C 1.227 176.981 175.800 -0.078 0.000 1.099 12 F CA 4.799 62.746 58.000 -0.088 0.000 1.220 12 F CB -0.096 38.885 39.000 -0.031 0.000 0.972 12 F HN 0.407 8.841 8.300 0.224 0.000 0.487 13 D N -3.231 117.293 120.400 0.207 0.000 2.088 13 D HA -0.404 4.362 4.640 0.211 0.000 0.191 13 D C 1.758 178.063 176.300 0.007 0.000 0.992 13 D CA 3.785 57.867 54.000 0.136 0.000 0.831 13 D CB -0.042 40.833 40.800 0.126 0.000 0.973 13 D HN 0.093 8.610 8.370 0.246 0.000 0.447 14 T N -0.262 114.288 114.554 -0.007 0.000 2.788 14 T HA -0.377 3.962 4.350 -0.018 0.000 0.268 14 T C 1.446 176.093 174.700 -0.088 0.000 1.044 14 T CA 4.316 66.396 62.100 -0.033 0.000 1.139 14 T CB -0.221 68.635 68.868 -0.019 0.000 0.867 14 T HN 0.085 8.336 8.240 0.018 0.000 0.454 15 D N -0.713 119.597 120.400 -0.150 0.000 2.106 15 D HA -0.102 4.444 4.640 -0.156 0.000 0.203 15 D C 1.533 177.650 176.300 -0.305 0.000 0.977 15 D CA 3.440 57.311 54.000 -0.215 0.000 0.844 15 D CB 0.508 41.157 40.800 -0.251 0.000 1.002 15 D HN -0.114 8.160 8.370 -0.140 0.011 0.461 16 V N -1.552 118.057 119.914 -0.507 0.000 2.341 16 V HA -0.257 3.529 4.120 -0.557 0.000 0.240 16 V C 2.100 177.988 176.094 -0.343 0.000 1.035 16 V CA 2.841 64.736 62.300 -0.674 0.000 1.033 16 V CB 0.006 30.896 31.823 -1.554 0.000 0.678 16 V HN 0.058 7.789 8.190 -0.574 0.115 0.464 17 L N -0.380 120.730 121.223 -0.188 0.000 2.083 17 L HA -0.328 4.080 4.340 0.113 0.000 0.209 17 L C 1.832 178.715 176.870 0.021 0.000 1.083 17 L CA 3.317 58.178 54.840 0.035 0.000 0.752 17 L CB -0.478 41.669 42.059 0.146 0.000 0.899 17 L HN -0.661 7.438 8.230 -0.220 0.000 0.433 18 K N -4.239 116.146 120.400 -0.025 0.000 2.570 18 K HA -0.039 4.286 4.320 0.008 0.000 0.210 18 K C -0.810 175.766 176.600 -0.040 0.000 1.048 18 K CA -1.037 55.241 56.287 -0.016 0.000 1.167 18 K CB -0.893 31.601 32.500 -0.010 0.000 0.892 18 K HN -0.421 7.786 8.250 -0.059 0.007 0.480 19 A N 1.640 124.423 122.820 -0.062 0.000 2.545 19 A HA -0.175 4.192 4.320 -0.093 -0.103 0.253 19 A C 0.975 178.540 177.584 -0.032 0.000 1.074 19 A CA 0.626 52.622 52.037 -0.069 0.000 0.760 19 A CB 0.578 19.532 19.000 -0.077 0.000 1.005 19 A HN -0.350 7.581 8.150 -0.068 0.178 0.506 20 D N 1.533 121.913 120.400 -0.034 0.000 3.032 20 D HA -0.060 4.573 4.640 -0.011 0.000 0.241 20 D C -0.207 176.084 176.300 -0.015 0.000 1.196 20 D CA -0.771 53.217 54.000 -0.019 0.000 0.927 20 D CB -1.781 39.007 40.800 -0.021 0.000 1.129 20 D HN 0.238 8.580 8.370 -0.047 0.000 0.458 21 G N -3.468 105.327 108.800 -0.008 0.000 2.403 21 G HA2 -0.085 3.878 3.960 0.005 0.000 0.223 21 G HA3 -0.085 3.872 3.960 -0.004 0.000 0.223 21 G C -2.824 172.080 174.900 0.007 0.000 1.287 21 G CA 0.167 45.266 45.100 -0.001 0.000 0.982 21 G HN -0.350 7.846 8.290 -0.006 0.091 0.471 22 A N 0.536 123.363 122.820 0.010 0.000 2.271 22 A HA 0.759 5.271 4.320 0.040 -0.168 0.317 22 A C -1.865 175.724 177.584 0.009 0.000 1.245 22 A CA -1.622 50.428 52.037 0.022 0.000 0.857 22 A CB 1.965 20.978 19.000 0.021 0.000 1.175 22 A HN 0.270 8.425 8.150 0.009 0.000 0.512 23 I N 4.439 125.023 120.570 0.023 0.000 2.382 23 I HA 0.403 4.754 4.170 -0.046 -0.208 0.286 23 I C -1.781 174.372 176.117 0.060 0.000 1.002 23 I CA -1.193 60.095 61.300 -0.021 0.000 1.135 23 I CB 3.124 41.046 38.000 -0.130 0.000 1.288 23 I HN 0.934 9.080 8.210 0.073 0.107 0.448 24 L N 9.840 131.080 121.223 0.029 0.000 2.282 24 L HA 0.382 4.968 4.340 0.171 -0.143 0.287 24 L C -1.991 174.912 176.870 0.055 0.000 1.075 24 L CA -1.022 53.868 54.840 0.084 0.000 0.839 24 L CB 1.077 43.157 42.059 0.036 0.000 1.219 24 L HN 0.945 9.055 8.230 -0.020 0.108 0.434 25 V N 8.722 128.725 119.914 0.148 0.000 2.389 25 V HA -0.030 4.147 4.120 -0.099 -0.116 0.264 25 V C -1.598 174.597 176.094 0.167 0.000 1.049 25 V CA -0.724 61.604 62.300 0.047 0.000 0.932 25 V CB -0.450 31.376 31.823 0.006 0.000 1.011 25 V HN 1.056 9.448 8.190 0.335 0.000 0.475 26 D N 8.855 129.295 120.400 0.068 0.000 2.313 26 D HA 0.379 5.371 4.640 0.236 -0.211 0.239 26 D C -1.308 175.116 176.300 0.207 0.000 1.142 26 D CA -2.003 52.093 54.000 0.159 0.000 0.847 26 D CB 1.591 42.430 40.800 0.064 0.000 1.082 26 D HN 0.694 8.931 8.370 -0.021 0.120 0.480 27 F N 6.120 126.177 119.950 0.179 0.000 2.411 27 F HA 0.403 5.210 4.527 0.196 -0.163 0.355 27 F C -0.302 175.604 175.800 0.177 0.000 1.117 27 F CA -0.415 57.687 58.000 0.170 0.000 1.139 27 F CB 0.945 40.014 39.000 0.114 0.000 1.120 27 F HN 0.389 8.944 8.300 0.612 0.112 0.493 28 W N 1.365 122.685 121.300 0.034 0.000 3.055 28 W HA 0.576 5.153 4.660 -0.137 0.000 0.340 28 W C -3.024 173.367 176.519 -0.212 0.000 1.180 28 W CA -2.658 54.624 57.345 -0.105 0.000 1.077 28 W CB 3.150 32.551 29.460 -0.098 0.000 1.479 28 W HN 1.011 9.265 8.180 0.124 0.000 0.593 29 A N -3.504 119.021 122.820 -0.491 0.000 2.572 29 A HA 0.542 4.496 4.320 -0.992 -0.230 0.295 29 A C 0.446 177.659 177.584 -0.618 0.000 1.072 29 A CA -1.268 50.222 52.037 -0.911 0.000 0.691 29 A CB 3.467 21.578 19.000 -1.482 0.000 1.291 29 A HN -0.333 7.773 8.150 -0.073 0.000 0.404 30 E N 3.013 122.908 120.200 -0.508 0.000 2.130 30 E HA -0.261 4.174 4.350 0.141 0.000 0.196 30 E C 1.653 178.291 176.600 0.064 0.000 0.998 30 E CA 3.756 60.113 56.400 -0.070 0.000 0.806 30 E CB 0.279 29.976 29.700 -0.006 0.000 0.738 30 E HN 0.650 9.038 8.360 -0.553 -0.360 0.459 31 W N -7.217 114.120 121.300 0.061 0.000 3.256 31 W HA 0.129 4.828 4.660 0.064 0.000 0.269 31 W C -0.460 176.112 176.519 0.089 0.000 1.310 31 W CA -2.076 55.307 57.345 0.063 0.000 1.673 31 W CB -0.640 28.838 29.460 0.030 0.000 1.115 31 W HN -0.588 7.285 8.180 -0.476 0.021 0.686 32 C N 5.451 124.636 119.300 -0.193 0.000 2.485 32 C HA 0.089 4.545 4.460 -0.007 0.000 0.408 32 C C 0.978 175.998 174.990 0.051 0.000 1.034 32 C CA -1.085 57.858 59.018 -0.125 0.000 1.267 32 C CB -2.673 24.888 27.740 -0.299 0.000 1.703 32 C HN 0.244 8.031 8.230 -0.403 0.201 0.530 33 G N 5.447 114.313 108.800 0.111 0.000 2.599 33 G HA2 -0.320 3.688 3.960 0.079 0.000 0.219 33 G HA3 -0.320 3.696 3.960 0.094 0.000 0.219 33 G C -1.479 173.451 174.900 0.050 0.000 1.193 33 G CA 3.307 48.457 45.100 0.085 0.000 0.778 33 G HN 0.300 8.658 8.290 0.175 0.037 0.589 34 P HA -0.145 4.288 4.420 0.022 0.000 0.216 34 P C 1.397 178.702 177.300 0.010 0.000 1.150 34 P CA 2.360 65.477 63.100 0.029 0.000 0.843 34 P CB -0.455 31.268 31.700 0.037 0.000 0.787 35 C N -3.452 115.859 119.300 0.017 0.000 2.429 35 C HA -0.339 4.122 4.460 0.000 0.000 0.277 35 C C 2.126 177.078 174.990 -0.063 0.000 1.262 35 C CA 3.915 62.936 59.018 0.006 0.000 1.733 35 C CB -1.367 26.430 27.740 0.095 0.000 2.010 35 C HN -0.464 7.663 8.230 0.029 0.120 0.483 36 K N -0.564 119.807 120.400 -0.048 0.000 2.026 36 K HA -0.352 3.864 4.320 -0.173 0.000 0.208 36 K C 3.053 179.612 176.600 -0.068 0.000 1.048 36 K CA 2.963 59.197 56.287 -0.088 0.000 0.929 36 K CB -0.253 32.223 32.500 -0.040 0.000 0.713 36 K HN -0.530 7.638 8.250 0.003 0.084 0.439 37 M N -1.104 118.477 119.600 -0.033 0.000 2.144 37 M HA -0.359 4.105 4.480 -0.026 0.000 0.260 37 M C 2.215 178.492 176.300 -0.038 0.000 1.067 37 M CA 3.777 59.061 55.300 -0.026 0.000 1.095 37 M CB 0.268 32.863 32.600 -0.008 0.000 1.365 37 M HN -0.042 8.181 8.290 -0.014 0.059 0.406 38 I N -7.906 112.637 120.570 -0.045 0.000 3.251 38 I HA -0.046 4.099 4.170 -0.043 0.000 0.277 38 I C 0.673 176.745 176.117 -0.075 0.000 1.268 38 I CA 0.520 61.789 61.300 -0.052 0.000 1.449 38 I CB -0.394 37.578 38.000 -0.047 0.000 1.083 38 I HN 0.035 8.215 8.210 -0.042 0.005 0.464 39 A N 2.735 125.493 122.820 -0.104 0.000 1.884 39 A HA -0.238 3.990 4.320 -0.154 0.000 0.219 39 A C -0.836 176.691 177.584 -0.096 0.000 1.197 39 A CA 4.846 56.802 52.037 -0.136 0.000 0.637 39 A CB -3.194 15.689 19.000 -0.195 0.000 0.827 39 A HN 0.112 8.023 8.150 -0.106 0.176 0.450 40 P HA -0.247 4.296 4.420 -0.050 -0.153 0.216 40 P C 1.656 178.932 177.300 -0.039 0.000 1.153 40 P CA 3.180 66.251 63.100 -0.049 0.000 0.858 40 P CB -0.447 31.231 31.700 -0.037 0.000 0.789 41 I N -2.907 117.639 120.570 -0.039 0.000 2.127 41 I HA -0.479 3.682 4.170 -0.015 0.000 0.241 41 I C 2.086 178.181 176.117 -0.036 0.000 1.075 41 I CA 3.720 65.003 61.300 -0.029 0.000 1.334 41 I CB -0.452 37.530 38.000 -0.030 0.000 1.040 41 I HN -0.840 7.265 8.210 -0.044 0.079 0.405 42 L N -0.674 120.514 121.223 -0.058 0.000 2.042 42 L HA -0.560 3.739 4.340 -0.068 0.000 0.210 42 L C 2.247 179.081 176.870 -0.060 0.000 1.076 42 L CA 3.488 58.286 54.840 -0.070 0.000 0.749 42 L CB -1.025 40.978 42.059 -0.093 0.000 0.893 42 L HN 0.222 8.412 8.230 -0.066 0.000 0.432 43 D N -0.596 119.769 120.400 -0.058 0.000 2.092 43 D HA -0.312 4.296 4.640 -0.053 0.000 0.193 43 D C 2.685 178.975 176.300 -0.017 0.000 0.994 43 D CA 3.569 57.542 54.000 -0.044 0.000 0.828 43 D CB -0.879 39.894 40.800 -0.044 0.000 0.963 43 D HN 0.276 8.535 8.370 -0.065 0.072 0.450 44 E N 0.436 120.633 120.200 -0.006 0.000 2.038 44 E HA -0.395 3.965 4.350 0.017 0.000 0.195 44 E C 2.612 179.245 176.600 0.055 0.000 1.000 44 E CA 3.173 59.585 56.400 0.019 0.000 0.803 44 E CB -0.034 29.677 29.700 0.018 0.000 0.750 44 E HN 0.011 8.361 8.360 -0.017 0.000 0.448 45 I N -0.437 120.163 120.570 0.051 0.000 2.127 45 I HA -0.462 3.843 4.170 0.225 0.000 0.241 45 I C 2.019 178.198 176.117 0.103 0.000 1.075 45 I CA 3.053 64.407 61.300 0.089 0.000 1.334 45 I CB -1.054 36.919 38.000 -0.046 0.000 1.040 45 I HN 0.298 8.517 8.210 0.015 0.000 0.405 46 A N -0.472 122.359 122.820 0.019 0.000 1.917 46 A HA -0.473 3.850 4.320 0.006 0.000 0.219 46 A C 1.509 179.123 177.584 0.050 0.000 1.182 46 A CA 3.338 55.382 52.037 0.012 0.000 0.633 46 A CB -0.811 18.169 19.000 -0.035 0.000 0.819 46 A HN 0.398 8.430 8.150 -0.012 0.111 0.448 47 D N -2.338 118.089 120.400 0.045 0.000 2.077 47 D HA -0.300 4.355 4.640 0.025 0.000 0.196 47 D C 3.092 179.432 176.300 0.067 0.000 0.986 47 D CA 3.184 57.208 54.000 0.040 0.000 0.829 47 D CB 0.186 40.999 40.800 0.022 0.000 0.983 47 D HN -0.275 8.037 8.370 0.033 0.078 0.453 48 E N 0.212 120.473 120.200 0.101 0.000 2.086 48 E HA -0.321 4.036 4.350 0.011 0.000 0.200 48 E C 1.884 178.514 176.600 0.050 0.000 1.012 48 E CA 2.636 59.083 56.400 0.078 0.000 0.812 48 E CB 0.270 30.054 29.700 0.139 0.000 0.743 48 E HN 0.195 8.619 8.360 0.107 0.000 0.453 49 Y N -4.535 115.761 120.300 -0.006 0.000 2.470 49 Y HA 0.060 4.608 4.550 -0.004 0.000 0.284 49 Y C -1.229 174.665 175.900 -0.011 0.000 1.188 49 Y CA -0.039 58.059 58.100 -0.005 0.000 1.269 49 Y CB -0.448 38.013 38.460 0.002 0.000 1.094 49 Y HN 0.013 8.568 8.280 0.459 0.000 0.518 50 Q N -0.040 119.824 119.800 0.107 0.000 2.283 50 Q HA -0.327 4.168 4.340 0.053 -0.124 0.301 50 Q C 1.340 177.363 176.000 0.038 0.000 1.063 50 Q CA 1.235 57.070 55.803 0.054 0.000 0.952 50 Q CB -0.485 28.268 28.738 0.025 0.000 1.166 50 Q HN -0.253 7.881 8.270 0.093 0.192 0.381 51 G N 5.535 114.352 108.800 0.028 0.000 2.299 51 G HA2 -0.446 3.519 3.960 0.009 0.000 0.237 51 G HA3 -0.446 3.521 3.960 0.011 0.000 0.237 51 G C -0.416 174.502 174.900 0.030 0.000 1.027 51 G CA 0.402 45.513 45.100 0.018 0.000 0.619 51 G HN 0.766 9.070 8.290 0.024 0.000 0.513 52 K N -0.597 119.838 120.400 0.059 0.000 2.214 52 K HA 0.236 4.587 4.320 0.052 0.000 0.201 52 K C -0.828 175.826 176.600 0.090 0.000 1.049 52 K CA 0.908 57.242 56.287 0.080 0.000 0.978 52 K CB 2.009 34.579 32.500 0.117 0.000 0.842 52 K HN -0.047 8.044 8.250 0.077 0.206 0.474 53 L N -2.068 119.219 121.223 0.107 0.000 2.388 53 L HA 0.445 4.934 4.340 0.031 -0.131 0.264 53 L C -2.361 174.522 176.870 0.022 0.000 0.998 53 L CA -0.842 54.030 54.840 0.054 0.000 0.817 53 L CB 4.361 46.439 42.059 0.031 0.000 1.338 53 L HN -0.085 8.125 8.230 0.136 0.102 0.414 54 T N 4.891 119.436 114.554 -0.015 0.000 2.887 54 T HA 0.309 4.636 4.350 -0.038 0.000 0.288 54 T C -1.669 172.992 174.700 -0.066 0.000 1.021 54 T CA -0.289 61.784 62.100 -0.044 0.000 1.000 54 T CB 2.513 71.346 68.868 -0.057 0.000 1.034 54 T HN 0.730 8.959 8.240 -0.018 0.000 0.467 55 V N 3.642 123.503 119.914 -0.090 0.000 2.864 55 V HA 0.598 4.815 4.120 -0.084 -0.148 0.314 55 V C -1.924 174.077 176.094 -0.155 0.000 1.073 55 V CA -1.858 60.379 62.300 -0.105 0.000 0.956 55 V CB 3.563 35.328 31.823 -0.098 0.000 1.023 55 V HN -0.001 8.133 8.190 -0.093 0.000 0.435 56 A N 3.426 126.149 122.820 -0.161 0.000 2.498 56 A HA 0.614 4.981 4.320 -0.269 -0.208 0.298 56 A C -2.295 175.197 177.584 -0.155 0.000 1.075 56 A CA -1.303 50.608 52.037 -0.210 0.000 0.714 56 A CB 3.627 22.480 19.000 -0.246 0.000 1.299 56 A HN 1.071 9.150 8.150 -0.117 0.000 0.407 57 K N 1.562 121.890 120.400 -0.119 0.000 2.572 57 K HA 0.597 5.162 4.320 0.088 -0.192 0.244 57 K C -0.911 175.957 176.600 0.448 0.000 0.965 57 K CA -1.031 55.309 56.287 0.087 0.000 0.943 57 K CB 2.253 34.667 32.500 -0.144 0.000 1.154 57 K HN 0.586 8.604 8.250 -0.200 0.112 0.447 58 L N 6.340 127.710 121.223 0.246 0.000 2.264 58 L HA 0.287 4.689 4.340 0.105 0.000 0.289 58 L C -2.188 174.556 176.870 -0.210 0.000 1.044 58 L CA -1.222 53.626 54.840 0.013 0.000 0.807 58 L CB 2.943 44.790 42.059 -0.354 0.000 1.192 58 L HN 0.853 9.134 8.230 0.086 0.000 0.425 59 N N 7.089 125.534 118.700 -0.425 0.000 2.402 59 N HA 0.097 3.991 4.740 -1.711 -0.181 0.252 59 N C 1.578 176.825 175.510 -0.439 0.000 1.118 59 N CA -1.090 51.384 53.050 -0.959 0.000 0.945 59 N CB -0.061 37.853 38.487 -0.953 0.000 1.147 59 N HN 0.552 8.860 8.380 -0.121 0.000 0.495 60 I N 2.521 122.891 120.570 -0.334 0.000 2.493 60 I HA -0.139 4.193 4.170 -0.011 -0.169 0.254 60 I C 0.859 176.928 176.117 -0.079 0.000 1.160 60 I CA 2.312 63.558 61.300 -0.091 0.000 1.445 60 I CB -0.130 37.885 38.000 0.025 0.000 1.086 60 I HN 0.866 8.806 8.210 -0.450 0.000 0.433 61 D N 0.777 121.084 120.400 -0.156 0.000 2.117 61 D HA -0.251 4.418 4.640 0.047 0.000 0.197 61 D C 2.167 178.433 176.300 -0.057 0.000 0.987 61 D CA 2.943 56.913 54.000 -0.049 0.000 0.829 61 D CB -0.678 40.091 40.800 -0.051 0.000 0.961 61 D HN 0.102 8.556 8.370 -0.331 -0.283 0.460 62 Q N -3.085 116.645 119.800 -0.116 0.000 2.123 62 Q HA -0.093 4.220 4.340 -0.045 0.000 0.199 62 Q C 0.481 176.458 176.000 -0.038 0.000 0.966 62 Q CA 1.903 57.664 55.803 -0.071 0.000 0.845 62 Q CB 1.062 29.747 28.738 -0.089 0.000 0.907 62 Q HN -0.449 7.857 8.270 -0.209 -0.162 0.439 63 N N -2.221 116.454 118.700 -0.042 0.000 2.886 63 N HA 0.371 5.115 4.740 0.007 0.000 0.285 63 N C -1.064 174.460 175.510 0.024 0.000 1.706 63 N CA -1.834 51.216 53.050 -0.001 0.000 0.904 63 N CB 0.565 39.057 38.487 0.009 0.000 1.224 63 N HN -0.280 7.971 8.380 -0.085 0.078 0.488 64 P HA -0.024 4.500 4.420 0.052 -0.073 0.216 64 P C 1.629 178.951 177.300 0.037 0.000 1.153 64 P CA 2.109 65.232 63.100 0.037 0.000 0.848 64 P CB 0.395 32.113 31.700 0.029 0.000 0.787 65 G N -2.470 106.343 108.800 0.022 0.000 2.503 65 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.221 65 G HA3 -0.329 3.633 3.960 0.004 0.000 0.221 65 G C 1.303 176.206 174.900 0.005 0.000 1.131 65 G CA 2.308 47.412 45.100 0.007 0.000 0.756 65 G HN 0.580 8.881 8.290 0.019 0.000 0.572 66 T N 3.626 118.206 114.554 0.044 0.000 3.023 66 T HA -0.225 4.118 4.350 -0.012 0.000 0.266 66 T C 0.632 175.435 174.700 0.172 0.000 1.093 66 T CA 2.993 65.146 62.100 0.088 0.000 1.129 66 T CB -0.442 68.504 68.868 0.129 0.000 0.899 66 T HN -0.676 7.584 8.240 0.057 0.015 0.491 67 A N 1.666 124.562 122.820 0.127 0.000 1.845 67 A HA -0.035 4.314 4.320 0.050 0.000 0.215 67 A C -0.780 176.787 177.584 -0.028 0.000 1.195 67 A CA 4.632 56.706 52.037 0.062 0.000 0.616 67 A CB -2.460 16.584 19.000 0.074 0.000 0.832 67 A HN 0.118 8.182 8.150 0.106 0.150 0.443 68 P HA -0.300 4.083 4.420 -0.062 0.000 0.215 68 P C 2.193 179.406 177.300 -0.146 0.000 1.157 68 P CA 2.807 65.863 63.100 -0.074 0.000 0.874 68 P CB -0.554 31.110 31.700 -0.059 0.000 0.790 69 K N -2.392 117.883 120.400 -0.209 0.000 2.059 69 K HA -0.328 3.775 4.320 -0.362 0.000 0.212 69 K C 1.482 177.673 176.600 -0.683 0.000 1.050 69 K CA 2.904 58.923 56.287 -0.447 0.000 0.927 69 K CB -0.144 32.024 32.500 -0.553 0.000 0.714 69 K HN -0.354 7.810 8.250 -0.144 0.000 0.447 70 Y N -3.129 117.093 120.300 -0.130 0.000 2.708 70 Y HA 0.054 4.553 4.550 -0.086 0.000 0.287 70 Y C -0.575 175.206 175.900 -0.198 0.000 1.145 70 Y CA -0.890 57.112 58.100 -0.163 0.000 1.249 70 Y CB -0.791 37.525 38.460 -0.239 0.000 1.152 70 Y HN -0.844 7.316 8.280 -0.189 0.007 0.532 71 G N 0.422 109.157 108.800 -0.107 0.000 2.395 71 G HA2 -0.423 3.493 3.960 -0.072 0.000 0.300 71 G HA3 -0.423 3.499 3.960 -0.063 0.000 0.300 71 G C 0.208 175.058 174.900 -0.083 0.000 0.998 71 G CA 0.890 45.943 45.100 -0.079 0.000 1.046 71 G HN 0.096 8.103 8.290 -0.147 0.195 0.513 72 I N -0.490 120.008 120.570 -0.119 0.000 2.366 72 I HA -0.136 3.948 4.170 -0.142 0.000 0.302 72 I C 0.315 176.417 176.117 -0.024 0.000 1.194 72 I CA -0.958 60.268 61.300 -0.124 0.000 1.667 72 I CB -3.059 34.821 38.000 -0.199 0.000 1.501 72 I HN 0.236 8.259 8.210 -0.123 0.114 0.776 73 R N 4.024 124.518 120.500 -0.010 0.000 2.317 73 R HA 0.085 4.445 4.340 0.034 0.000 0.208 73 R C 0.009 176.341 176.300 0.053 0.000 0.914 73 R CA -0.846 55.267 56.100 0.022 0.000 1.060 73 R CB 0.220 30.526 30.300 0.009 0.000 1.015 73 R HN 0.148 8.359 8.270 -0.028 0.042 0.498 74 G N -0.997 107.835 108.800 0.052 0.000 2.732 74 G HA2 0.414 4.448 3.960 0.125 0.000 0.296 74 G HA3 0.414 4.411 3.960 0.063 0.000 0.296 74 G C -3.093 171.847 174.900 0.067 0.000 1.448 74 G CA -0.302 44.845 45.100 0.079 0.000 0.911 74 G HN -0.542 7.703 8.290 0.023 0.059 0.528 75 I N -2.601 118.017 120.570 0.080 0.000 2.828 75 I HA 0.708 5.012 4.170 0.075 -0.089 0.302 75 I C -2.084 174.063 176.117 0.049 0.000 1.101 75 I CA -3.867 57.468 61.300 0.058 0.000 1.031 75 I CB 2.453 40.454 38.000 0.001 0.000 1.231 75 I HN 0.006 8.283 8.210 0.112 0.000 0.427 76 P HA 0.221 4.897 4.420 0.114 -0.188 0.271 76 P C -0.871 176.477 177.300 0.080 0.000 1.220 76 P CA -0.372 62.774 63.100 0.077 0.000 0.768 76 P CB 0.780 32.511 31.700 0.051 0.000 0.848 77 T N 4.482 119.122 114.554 0.143 0.000 2.895 77 T HA 0.525 5.032 4.350 0.058 -0.122 0.283 77 T C -0.934 173.879 174.700 0.189 0.000 1.014 77 T CA -0.639 61.536 62.100 0.125 0.000 1.037 77 T CB 2.478 71.397 68.868 0.086 0.000 1.006 77 T HN 0.184 8.556 8.240 0.221 0.000 0.468 78 L N 5.234 126.529 121.223 0.120 0.000 2.388 78 L HA 0.344 4.930 4.340 0.187 -0.133 0.267 78 L C -2.130 174.842 176.870 0.170 0.000 0.995 78 L CA -0.723 54.192 54.840 0.125 0.000 0.864 78 L CB 1.015 43.061 42.059 -0.021 0.000 1.216 78 L HN 1.129 9.292 8.230 0.058 0.102 0.430 79 L N 4.081 125.468 121.223 0.273 0.000 2.280 79 L HA 0.494 5.054 4.340 0.107 -0.155 0.287 79 L C -1.894 175.113 176.870 0.228 0.000 1.023 79 L CA -0.668 54.292 54.840 0.200 0.000 0.819 79 L CB 2.073 44.273 42.059 0.234 0.000 1.212 79 L HN 0.994 9.454 8.230 0.382 0.000 0.420 80 L N 5.255 126.544 121.223 0.110 0.000 2.259 80 L HA 0.390 4.967 4.340 0.200 -0.117 0.288 80 L C -2.352 174.522 176.870 0.008 0.000 1.051 80 L CA -1.159 53.751 54.840 0.115 0.000 0.824 80 L CB 0.859 42.968 42.059 0.082 0.000 1.206 80 L HN 0.882 9.160 8.230 0.080 0.000 0.429 81 F N 8.513 128.465 119.950 0.004 0.000 2.335 81 F HA 0.266 4.966 4.527 0.021 -0.161 0.365 81 F C -0.493 175.296 175.800 -0.020 0.000 1.122 81 F CA -1.291 56.706 58.000 -0.004 0.000 1.151 81 F CB 0.272 39.251 39.000 -0.035 0.000 1.282 81 F HN 1.111 9.598 8.300 0.478 0.099 0.513 82 K N 6.232 126.701 120.400 0.115 0.000 2.250 82 K HA 0.012 4.366 4.320 0.057 0.000 0.285 82 K C 0.087 176.735 176.600 0.079 0.000 1.097 82 K CA -0.144 56.183 56.287 0.065 0.000 0.913 82 K CB -0.271 32.240 32.500 0.018 0.000 1.179 82 K HN 0.863 9.063 8.250 0.063 0.087 0.462 83 N N 4.956 123.698 118.700 0.070 0.000 2.705 83 N HA -0.456 4.522 4.740 0.039 -0.215 0.255 83 N C -0.241 175.329 175.510 0.100 0.000 1.008 83 N CA 1.019 54.105 53.050 0.059 0.000 0.742 83 N CB -0.971 37.540 38.487 0.039 0.000 0.906 83 N HN 0.807 9.220 8.380 0.056 0.000 0.541 84 G N -3.857 105.043 108.800 0.166 0.000 2.267 84 G HA2 -0.417 3.852 3.960 0.349 0.000 0.257 84 G HA3 -0.417 3.799 3.960 0.201 -0.136 0.257 84 G C -0.480 174.625 174.900 0.341 0.000 0.998 84 G CA 0.454 45.721 45.100 0.278 0.000 0.620 84 G HN 0.050 8.437 8.290 0.162 0.000 0.529 85 E N 3.101 123.411 120.200 0.183 0.000 2.129 85 E HA -0.050 4.363 4.350 0.104 0.000 0.283 85 E C -0.557 176.036 176.600 -0.012 0.000 1.080 85 E CA -0.985 55.470 56.400 0.091 0.000 0.867 85 E CB 0.312 30.041 29.700 0.049 0.000 1.056 85 E HN -0.095 8.152 8.360 0.142 0.198 0.404 86 V N 7.625 127.448 119.914 -0.151 0.000 2.416 86 V HA -0.347 3.535 4.120 -0.646 -0.149 0.267 86 V C -0.035 175.950 176.094 -0.183 0.000 1.007 86 V CA 1.992 64.058 62.300 -0.389 0.000 1.102 86 V CB -1.238 30.324 31.823 -0.436 0.000 1.035 86 V HN 0.577 8.732 8.190 -0.057 0.000 0.473 87 A N 9.824 132.552 122.820 -0.153 0.000 1.898 87 A HA 0.032 4.298 4.320 -0.089 0.000 0.214 87 A C -0.715 176.798 177.584 -0.117 0.000 1.183 87 A CA 1.418 53.386 52.037 -0.115 0.000 0.622 87 A CB 0.467 19.396 19.000 -0.118 0.000 0.824 87 A HN 0.847 8.896 8.150 -0.169 0.000 0.444 88 A N -3.835 118.924 122.820 -0.101 0.000 2.604 88 A HA 0.312 4.633 4.320 0.003 0.000 0.295 88 A C -2.964 174.698 177.584 0.130 0.000 1.067 88 A CA -0.118 51.920 52.037 0.003 0.000 0.683 88 A CB 1.800 20.737 19.000 -0.105 0.000 1.281 88 A HN -0.789 7.295 8.150 -0.111 0.000 0.407 89 T N -1.217 113.435 114.554 0.164 0.000 2.906 89 T HA 0.560 5.150 4.350 0.121 -0.167 0.302 89 T C -0.970 173.793 174.700 0.105 0.000 1.002 89 T CA -1.310 60.859 62.100 0.115 0.000 0.988 89 T CB 1.775 70.662 68.868 0.032 0.000 0.972 89 T HN -0.106 8.224 8.240 0.149 0.000 0.447 90 K N 6.562 126.979 120.400 0.029 0.000 2.164 90 K HA 0.374 4.662 4.320 -0.053 0.000 0.258 90 K C -2.162 174.402 176.600 -0.059 0.000 0.951 90 K CA -2.080 54.148 56.287 -0.099 0.000 0.844 90 K CB 2.864 35.120 32.500 -0.406 0.000 1.099 90 K HN 0.836 9.004 8.250 0.045 0.109 0.435 91 V N 2.780 122.666 119.914 -0.047 0.000 2.487 91 V HA 0.381 4.497 4.120 -0.007 0.000 0.298 91 V C 0.387 176.466 176.094 -0.026 0.000 1.028 91 V CA -1.519 60.769 62.300 -0.020 0.000 0.860 91 V CB 0.970 32.790 31.823 -0.006 0.000 0.991 91 V HN 0.171 8.329 8.190 -0.052 0.000 0.427 92 G N 7.705 116.498 108.800 -0.012 0.000 2.663 92 G HA2 -0.262 3.704 3.960 0.009 0.000 0.686 92 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.686 92 G C -1.920 172.960 174.900 -0.033 0.000 1.288 92 G CA -0.376 44.718 45.100 -0.010 0.000 0.836 92 G HN 0.601 8.893 8.290 0.003 0.000 0.584 93 A N -0.484 122.322 122.820 -0.023 0.000 2.327 93 A HA 0.149 4.443 4.320 -0.044 0.000 0.255 93 A C -1.444 176.109 177.584 -0.052 0.000 1.099 93 A CA 0.300 52.316 52.037 -0.035 0.000 0.801 93 A CB 0.768 19.758 19.000 -0.018 0.000 1.062 93 A HN 0.122 8.268 8.150 -0.007 0.000 0.496 94 L N -5.792 115.395 121.223 -0.060 0.000 2.838 94 L HA 0.317 4.629 4.340 -0.047 0.000 0.266 94 L C -1.797 175.046 176.870 -0.045 0.000 1.040 94 L CA -1.661 53.142 54.840 -0.062 0.000 0.906 94 L CB 2.968 44.963 42.059 -0.107 0.000 1.501 94 L HN -0.237 7.959 8.230 -0.055 0.000 0.407 95 S N -0.724 114.958 115.700 -0.030 0.000 2.593 95 S HA 0.109 4.570 4.470 -0.014 0.000 0.269 95 S C 0.328 174.921 174.600 -0.013 0.000 1.334 95 S CA -0.159 58.032 58.200 -0.015 0.000 1.015 95 S CB 1.974 65.172 63.200 -0.004 0.000 0.912 95 S HN 0.651 9.342 8.310 -0.029 -0.398 0.541 96 K N 2.834 123.233 120.400 -0.001 0.000 2.063 96 K HA -0.296 4.025 4.320 0.002 0.000 0.208 96 K C 2.118 178.738 176.600 0.032 0.000 1.048 96 K CA 3.571 59.865 56.287 0.012 0.000 0.928 96 K CB -0.522 31.989 32.500 0.019 0.000 0.713 96 K HN 0.591 8.841 8.250 -0.001 0.000 0.442 97 G N -2.162 106.657 108.800 0.031 0.000 2.459 97 G HA2 -0.295 3.699 3.960 0.057 0.000 0.217 97 G HA3 -0.295 3.686 3.960 0.035 0.000 0.217 97 G C 1.425 176.356 174.900 0.052 0.000 1.183 97 G CA 1.862 46.989 45.100 0.044 0.000 0.776 97 G HN 0.108 8.407 8.290 0.021 0.003 0.552 98 Q N 2.251 122.069 119.800 0.031 0.000 2.061 98 Q HA -0.365 4.008 4.340 0.054 0.000 0.204 98 Q C 2.462 178.491 176.000 0.048 0.000 0.984 98 Q CA 2.888 58.711 55.803 0.032 0.000 0.846 98 Q CB -0.163 28.571 28.738 -0.007 0.000 0.902 98 Q HN -0.372 7.909 8.270 0.017 0.000 0.421 99 L N -0.154 121.072 121.223 0.006 0.000 1.989 99 L HA -0.378 3.930 4.340 -0.054 0.000 0.211 99 L C 1.431 178.354 176.870 0.088 0.000 1.071 99 L CA 3.234 58.074 54.840 -0.001 0.000 0.749 99 L CB -0.419 41.610 42.059 -0.051 0.000 0.890 99 L HN 0.300 8.524 8.230 -0.009 0.000 0.431 100 K N -1.126 119.336 120.400 0.103 0.000 2.032 100 K HA -0.421 4.024 4.320 0.209 0.000 0.209 100 K C 2.612 179.344 176.600 0.220 0.000 1.048 100 K CA 3.758 60.168 56.287 0.205 0.000 0.927 100 K CB -0.362 32.275 32.500 0.228 0.000 0.712 100 K HN 0.311 8.501 8.250 0.082 0.109 0.441 101 E N -0.364 119.935 120.200 0.166 0.000 2.038 101 E HA -0.296 4.132 4.350 0.130 0.000 0.195 101 E C 1.843 178.549 176.600 0.177 0.000 1.000 101 E CA 2.668 59.156 56.400 0.147 0.000 0.803 101 E CB -0.491 29.278 29.700 0.114 0.000 0.750 101 E HN -0.133 8.308 8.360 0.135 0.000 0.448 102 F N 0.535 120.495 119.950 0.017 0.000 2.065 102 F HA -0.427 4.103 4.527 0.005 0.000 0.298 102 F C 1.806 177.603 175.800 -0.006 0.000 1.112 102 F CA 3.691 61.691 58.000 -0.000 0.000 1.212 102 F CB 0.135 39.126 39.000 -0.015 0.000 0.975 102 F HN 0.040 8.410 8.300 0.297 0.107 0.476 103 L N -2.240 119.098 121.223 0.192 0.000 1.989 103 L HA -0.617 3.671 4.340 -0.088 0.000 0.211 103 L C 1.732 178.625 176.870 0.037 0.000 1.071 103 L CA 3.416 58.257 54.840 0.001 0.000 0.749 103 L CB -0.726 41.206 42.059 -0.211 0.000 0.890 103 L HN 0.366 8.778 8.230 0.303 0.000 0.431 104 D N -1.033 119.467 120.400 0.168 0.000 2.106 104 D HA -0.424 4.345 4.640 0.214 0.000 0.191 104 D C 2.038 178.362 176.300 0.040 0.000 0.997 104 D CA 3.763 57.857 54.000 0.157 0.000 0.834 104 D CB -0.015 40.877 40.800 0.154 0.000 0.956 104 D HN 0.145 8.534 8.370 0.211 0.107 0.448 105 A N -1.865 120.955 122.820 0.000 0.000 1.940 105 A HA -0.260 4.047 4.320 -0.022 0.000 0.219 105 A C 2.216 179.734 177.584 -0.110 0.000 1.176 105 A CA 2.931 54.940 52.037 -0.048 0.000 0.631 105 A CB -0.741 18.231 19.000 -0.047 0.000 0.814 105 A HN 0.323 8.384 8.150 0.030 0.107 0.446 106 N N -2.527 116.053 118.700 -0.200 0.000 2.207 106 N HA -0.206 4.403 4.740 -0.219 0.000 0.182 106 N C 2.239 177.678 175.510 -0.119 0.000 1.020 106 N CA 3.029 55.938 53.050 -0.234 0.000 0.858 106 N CB 0.735 38.973 38.487 -0.415 0.000 0.991 106 N HN -0.282 7.862 8.380 -0.230 0.098 0.427 107 L N -0.333 120.851 121.223 -0.065 0.000 2.017 107 L HA -0.381 3.948 4.340 -0.018 0.000 0.208 107 L C 0.256 177.122 176.870 -0.008 0.000 1.073 107 L CA 2.641 57.475 54.840 -0.011 0.000 0.745 107 L CB 0.169 42.261 42.059 0.054 0.000 0.894 107 L HN 0.237 8.322 8.230 -0.063 0.107 0.432 108 A N 0.000 122.816 122.820 -0.006 0.000 2.254 108 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 108 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 108 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 108 A HN 0.000 8.149 8.150 -0.002 0.000 0.486