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 2b0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTEQPPNQI LFLTNLPEET NEMMLSMLFN QFPGFKEVRL VPNRHDIAFV DATA SEQUENCE EFTTELQSNA AKEALQGFKI TPTHAMKITF AKK 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 A HA 0.000 4.382 4.320 0.104 0.000 0.244 1 A C 0.000 177.662 177.584 0.130 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 Q N 0.416 120.331 119.800 0.192 0.000 2.474 2 Q HA 0.065 4.596 4.340 0.317 0.000 0.256 2 Q C -0.800 175.288 176.000 0.146 0.000 1.048 2 Q CA 0.274 56.227 55.803 0.250 0.000 0.922 2 Q CB 0.574 29.462 28.738 0.250 0.000 1.288 2 Q HN 0.076 8.446 8.270 0.166 0.000 0.484 3 T N -2.049 112.597 114.554 0.153 0.000 2.933 3 T HA 0.145 4.550 4.350 0.091 0.000 0.305 3 T C -1.218 173.564 174.700 0.135 0.000 1.092 3 T CA -1.017 61.152 62.100 0.115 0.000 1.008 3 T CB 2.033 70.959 68.868 0.097 0.000 1.102 3 T HN 0.080 8.443 8.240 0.205 0.000 0.469 4 E N 1.546 121.819 120.200 0.121 0.000 2.318 4 E HA 0.006 4.492 4.350 0.226 0.000 0.265 4 E C -0.378 176.330 176.600 0.180 0.000 1.069 4 E CA -0.395 56.110 56.400 0.174 0.000 0.893 4 E CB 1.036 30.818 29.700 0.136 0.000 1.076 4 E HN 0.211 8.628 8.360 0.095 0.000 0.414 5 Q N 0.321 120.268 119.800 0.245 0.000 2.648 5 Q HA 0.264 4.645 4.340 0.069 0.000 0.300 5 Q C -2.632 173.370 176.000 0.002 0.000 0.954 5 Q CA -2.287 53.580 55.803 0.107 0.000 0.757 5 Q CB 1.083 29.873 28.738 0.086 0.000 1.482 5 Q HN 0.135 8.664 8.270 0.432 0.000 0.437 6 P HA 0.032 4.346 4.420 -0.177 0.000 0.267 6 P C -1.939 174.998 177.300 -0.604 0.000 1.195 6 P CA -0.777 62.184 63.100 -0.233 0.000 0.773 6 P CB -0.454 31.154 31.700 -0.153 0.000 0.837 7 P HA -0.131 2.349 4.420 -3.233 0.000 0.264 7 P C -1.793 175.026 177.300 -0.802 0.000 1.179 7 P CA 0.856 63.154 63.100 -1.337 0.000 0.763 7 P CB 0.245 31.599 31.700 -0.577 0.000 0.806 8 N N 0.388 118.678 118.700 -0.684 0.000 2.396 8 N HA 0.134 4.795 4.740 -0.132 0.000 0.275 8 N C -0.108 175.450 175.510 0.081 0.000 1.218 8 N CA -1.407 51.557 53.050 -0.144 0.000 0.812 8 N CB 2.274 40.745 38.487 -0.027 0.000 1.592 8 N HN -0.158 7.619 8.380 -1.006 0.000 0.480 9 Q N 0.497 120.350 119.800 0.089 0.000 2.431 9 Q HA -0.062 4.376 4.340 0.162 0.000 0.210 9 Q C -1.470 174.651 176.000 0.202 0.000 0.958 9 Q CA 1.362 57.256 55.803 0.152 0.000 0.957 9 Q CB -0.119 28.694 28.738 0.126 0.000 1.007 9 Q HN 0.558 8.858 8.270 0.049 0.000 0.511 10 I N -2.719 117.977 120.570 0.209 0.000 2.686 10 I HA 0.774 5.241 4.170 0.225 -0.162 0.295 10 I C -1.417 174.858 176.117 0.262 0.000 1.114 10 I CA -1.888 59.545 61.300 0.220 0.000 1.038 10 I CB 3.844 41.948 38.000 0.174 0.000 1.238 10 I HN -0.706 7.531 8.210 0.231 0.112 0.420 11 L N 2.834 124.191 121.223 0.222 0.000 2.341 11 L HA 0.760 5.369 4.340 0.135 -0.187 0.267 11 L C -1.779 175.233 176.870 0.238 0.000 1.009 11 L CA -1.619 53.303 54.840 0.137 0.000 0.819 11 L CB 3.952 45.982 42.059 -0.048 0.000 1.323 11 L HN 0.915 9.281 8.230 0.225 0.000 0.425 12 F N 2.981 122.893 119.950 -0.062 0.000 2.507 12 F HA 0.721 5.022 4.527 -0.606 -0.139 0.325 12 F C -2.421 173.221 175.800 -0.264 0.000 1.116 12 F CA -2.627 55.182 58.000 -0.319 0.000 0.930 12 F CB 3.685 42.524 39.000 -0.268 0.000 1.146 12 F HN 0.823 9.085 8.300 0.122 0.111 0.447 13 L N 8.246 128.971 121.223 -0.830 0.000 2.370 13 L HA 0.743 4.974 4.340 -0.426 -0.147 0.266 13 L C -1.172 175.263 176.870 -0.726 0.000 1.002 13 L CA -0.980 53.523 54.840 -0.562 0.000 0.818 13 L CB 4.559 46.471 42.059 -0.246 0.000 1.325 13 L HN 0.957 8.653 8.230 -0.889 0.000 0.418 14 T N -2.570 111.708 114.554 -0.460 0.000 2.812 14 T HA 0.569 4.856 4.350 -0.345 -0.144 0.294 14 T C 0.355 174.967 174.700 -0.147 0.000 1.159 14 T CA -2.265 59.626 62.100 -0.349 0.000 1.008 14 T CB 2.897 71.531 68.868 -0.391 0.000 1.289 14 T HN 0.540 8.478 8.240 -0.322 0.109 0.514 15 N N -1.153 117.502 118.700 -0.075 0.000 2.714 15 N HA -0.428 4.338 4.740 0.043 0.000 0.250 15 N C -1.493 174.063 175.510 0.078 0.000 1.117 15 N CA 1.438 54.498 53.050 0.017 0.000 0.719 15 N CB -0.757 37.734 38.487 0.007 0.000 1.081 15 N HN 0.304 8.632 8.380 -0.086 0.000 0.557 16 L N -3.449 117.782 121.223 0.014 0.000 2.466 16 L HA 0.170 4.532 4.340 0.036 0.000 0.257 16 L C -1.306 175.461 176.870 -0.172 0.000 1.189 16 L CA -1.521 53.312 54.840 -0.012 0.000 0.813 16 L CB -0.881 41.166 42.059 -0.020 0.000 1.118 16 L HN -0.427 7.667 8.230 -0.028 0.120 0.471 17 P HA -0.028 3.169 4.420 -2.038 0.000 0.267 17 P C 0.429 177.521 177.300 -0.346 0.000 1.201 17 P CA 0.027 62.647 63.100 -0.800 0.000 0.775 17 P CB 0.491 31.928 31.700 -0.438 0.000 0.854 18 E N 0.897 120.928 120.200 -0.282 0.000 2.515 18 E HA -0.248 4.128 4.350 0.042 0.000 0.201 18 E C 0.358 177.018 176.600 0.100 0.000 1.071 18 E CA 2.600 58.992 56.400 -0.013 0.000 0.880 18 E CB -0.180 29.531 29.700 0.018 0.000 0.828 18 E HN 0.677 8.768 8.360 -0.447 0.000 0.540 19 E N -4.807 115.355 120.200 -0.063 0.000 2.758 19 E HA 0.231 4.459 4.350 -0.205 0.000 0.215 19 E C -0.692 175.748 176.600 -0.266 0.000 0.985 19 E CA -1.019 55.284 56.400 -0.161 0.000 1.102 19 E CB 0.571 30.216 29.700 -0.092 0.000 1.042 19 E HN -0.105 8.074 8.360 -0.147 0.093 0.480 20 T N 2.965 117.395 114.554 -0.206 0.000 2.946 20 T HA -0.280 4.010 4.350 -0.100 0.000 0.311 20 T C -0.819 173.754 174.700 -0.211 0.000 1.063 20 T CA 2.623 64.640 62.100 -0.139 0.000 1.139 20 T CB 0.359 69.205 68.868 -0.037 0.000 0.994 20 T HN -0.604 7.564 8.240 -0.120 0.000 0.547 21 N N 4.006 122.643 118.700 -0.105 0.000 2.240 21 N HA 0.151 4.830 4.740 -0.101 0.000 0.302 21 N C 0.421 175.934 175.510 0.004 0.000 1.106 21 N CA -1.237 51.769 53.050 -0.074 0.000 0.778 21 N CB 2.858 41.301 38.487 -0.073 0.000 1.431 21 N HN -0.244 8.103 8.380 -0.055 0.000 0.479 22 E N 5.818 126.038 120.200 0.033 0.000 2.097 22 E HA -0.443 3.961 4.350 0.091 0.000 0.196 22 E C 1.377 178.021 176.600 0.072 0.000 1.000 22 E CA 3.722 60.165 56.400 0.072 0.000 0.804 22 E CB 0.016 29.763 29.700 0.078 0.000 0.740 22 E HN 0.679 9.054 8.360 0.025 0.000 0.454 23 M N -1.131 118.496 119.600 0.045 0.000 2.213 23 M HA -0.372 4.137 4.480 0.049 0.000 0.263 23 M C 2.027 178.341 176.300 0.024 0.000 1.062 23 M CA 3.526 58.847 55.300 0.035 0.000 1.105 23 M CB 0.028 32.639 32.600 0.019 0.000 1.385 23 M HN -0.045 8.592 8.290 0.031 -0.328 0.417 24 M N -0.649 118.967 119.600 0.027 0.000 2.067 24 M HA -0.416 4.074 4.480 0.018 0.000 0.260 24 M C 2.091 178.427 176.300 0.059 0.000 1.069 24 M CA 4.047 59.367 55.300 0.033 0.000 1.117 24 M CB -0.180 32.443 32.600 0.037 0.000 1.334 24 M HN -0.424 7.739 8.290 0.025 0.142 0.407 25 L N -1.601 119.685 121.223 0.105 0.000 2.093 25 L HA -0.434 4.075 4.340 0.282 0.000 0.208 25 L C 2.240 179.192 176.870 0.136 0.000 1.085 25 L CA 3.114 58.078 54.840 0.207 0.000 0.755 25 L CB -0.896 41.285 42.059 0.204 0.000 0.904 25 L HN -0.579 7.706 8.230 0.091 0.000 0.435 26 S N -0.062 115.662 115.700 0.039 0.000 2.359 26 S HA -0.532 3.682 4.470 -0.427 0.000 0.224 26 S C 1.663 176.063 174.600 -0.333 0.000 1.035 26 S CA 3.923 62.028 58.200 -0.158 0.000 1.018 26 S CB -0.196 63.059 63.200 0.093 0.000 0.876 26 S HN 0.220 8.583 8.310 0.088 0.000 0.448 27 M N 2.391 121.900 119.600 -0.152 0.000 2.159 27 M HA -0.359 4.011 4.480 -0.184 0.000 0.263 27 M C 1.483 177.646 176.300 -0.229 0.000 1.063 27 M CA 3.573 58.774 55.300 -0.165 0.000 1.110 27 M CB 0.083 32.631 32.600 -0.086 0.000 1.374 27 M HN -0.234 8.016 8.290 -0.065 0.000 0.411 28 L N -2.348 118.765 121.223 -0.185 0.000 2.027 28 L HA -0.315 3.809 4.340 -0.361 0.000 0.206 28 L C 2.817 179.439 176.870 -0.413 0.000 1.074 28 L CA 2.696 57.355 54.840 -0.302 0.000 0.745 28 L CB 0.032 41.939 42.059 -0.252 0.000 0.898 28 L HN -0.321 7.785 8.230 -0.085 0.073 0.433 29 F N -1.868 117.878 119.950 -0.340 0.000 2.416 29 F HA -0.189 4.472 4.527 0.223 0.000 0.296 29 F C 1.953 177.470 175.800 -0.472 0.000 1.099 29 F CA 3.337 61.238 58.000 -0.165 0.000 1.427 29 F CB -0.122 38.919 39.000 0.069 0.000 1.079 29 F HN 0.451 8.767 8.300 0.028 0.000 0.536 30 N N -1.229 117.014 118.700 -0.761 0.000 2.519 30 N HA -0.275 4.294 4.740 -0.285 0.000 0.186 30 N C 0.710 176.057 175.510 -0.272 0.000 1.062 30 N CA 1.442 54.200 53.050 -0.488 0.000 0.910 30 N CB -0.016 38.230 38.487 -0.402 0.000 0.958 30 N HN 0.116 7.977 8.380 -0.865 0.000 0.445 31 Q N -2.077 117.448 119.800 -0.458 0.000 2.234 31 Q HA -0.269 3.857 4.340 -0.356 0.000 0.206 31 Q C 0.866 176.558 176.000 -0.513 0.000 0.980 31 Q CA 1.961 57.427 55.803 -0.561 0.000 0.869 31 Q CB 0.206 28.431 28.738 -0.854 0.000 0.912 31 Q HN -0.675 7.209 8.270 -0.542 0.060 0.436 32 F N -1.481 118.507 119.950 0.063 0.000 2.394 32 F HA 0.307 4.902 4.527 0.114 0.000 0.340 32 F C -0.906 174.991 175.800 0.161 0.000 1.105 32 F CA -3.593 54.508 58.000 0.167 0.000 1.124 32 F CB -0.545 38.675 39.000 0.367 0.000 1.145 32 F HN -0.303 7.674 8.300 -0.296 0.146 0.505 33 P HA 0.012 4.509 4.420 0.128 0.000 0.242 33 P C -0.746 176.654 177.300 0.168 0.000 1.197 33 P CA 0.524 63.731 63.100 0.178 0.000 0.765 33 P CB 0.212 31.995 31.700 0.139 0.000 0.936 34 G N -2.356 106.588 108.800 0.240 0.000 3.228 34 G HA2 0.121 4.143 3.960 0.102 0.000 0.245 34 G HA3 0.121 4.370 3.960 0.373 -0.065 0.245 34 G C -1.268 173.459 174.900 -0.288 0.000 1.051 34 G CA -1.175 44.024 45.100 0.165 0.000 0.809 34 G HN -0.032 8.415 8.290 0.402 0.085 0.531 35 F N 1.707 121.199 119.950 -0.764 0.000 2.553 35 F HA -0.276 2.610 4.527 -2.735 0.000 0.356 35 F C -1.522 173.957 175.800 -0.535 0.000 1.142 35 F CA 1.912 59.172 58.000 -1.234 0.000 1.322 35 F CB 0.909 39.567 39.000 -0.569 0.000 1.126 35 F HN -0.786 7.502 8.300 -0.020 0.000 0.599 36 K N 3.316 122.802 120.400 -1.523 0.000 2.585 36 K HA 0.140 3.996 4.320 -0.774 0.000 0.198 36 K C -0.650 175.164 176.600 -1.309 0.000 1.403 36 K CA 0.396 56.041 56.287 -1.070 0.000 1.021 36 K CB 3.043 35.246 32.500 -0.495 0.000 1.558 36 K HN 0.609 7.864 8.250 -1.657 0.000 0.524 37 E N -2.378 117.103 120.200 -1.199 0.000 2.447 37 E HA 0.141 4.286 4.350 -0.342 0.000 0.279 37 E C -3.018 173.541 176.600 -0.069 0.000 1.053 37 E CA -0.925 55.199 56.400 -0.459 0.000 0.840 37 E CB 3.371 32.936 29.700 -0.225 0.000 1.409 37 E HN -0.195 7.525 8.360 -1.067 0.000 0.461 38 V N -1.035 118.943 119.914 0.107 0.000 3.007 38 V HA 0.583 4.938 4.120 0.157 -0.140 0.311 38 V C -1.094 175.077 176.094 0.128 0.000 1.120 38 V CA -1.814 60.584 62.300 0.163 0.000 0.980 38 V CB 3.430 35.381 31.823 0.214 0.000 1.033 38 V HN 0.231 8.467 8.190 0.077 0.000 0.429 39 R N 4.194 124.796 120.500 0.171 0.000 2.507 39 R HA 0.253 4.668 4.340 0.125 0.000 0.298 39 R C -1.645 174.796 176.300 0.237 0.000 1.087 39 R CA -1.385 54.818 56.100 0.172 0.000 0.917 39 R CB 2.462 32.841 30.300 0.130 0.000 1.173 39 R HN 0.592 8.887 8.270 0.213 0.102 0.472 40 L N 5.294 126.625 121.223 0.181 0.000 2.475 40 L HA 0.040 4.492 4.340 0.186 0.000 0.250 40 L C -0.868 176.126 176.870 0.207 0.000 1.224 40 L CA -0.438 54.514 54.840 0.186 0.000 0.821 40 L CB 1.004 43.157 42.059 0.157 0.000 1.141 40 L HN 0.584 8.901 8.230 0.145 0.000 0.494 41 V N 1.929 121.964 119.914 0.201 0.000 2.266 41 V HA 0.382 4.595 4.120 0.155 0.000 0.271 41 V C -1.274 174.891 176.094 0.119 0.000 1.032 41 V CA -3.151 59.245 62.300 0.160 0.000 0.806 41 V CB 0.484 32.404 31.823 0.161 0.000 1.052 41 V HN 0.257 8.568 8.190 0.202 0.000 0.449 42 P HA 0.228 4.857 4.420 0.348 0.000 0.247 42 P C -1.094 176.155 177.300 -0.085 0.000 1.225 42 P CA 0.805 63.987 63.100 0.137 0.000 0.768 42 P CB -0.201 31.587 31.700 0.147 0.000 1.020 43 N N -5.090 113.522 118.700 -0.146 0.000 2.171 43 N HA 0.044 4.669 4.740 -0.192 0.000 0.212 43 N C 0.044 175.413 175.510 -0.235 0.000 1.184 43 N CA -0.179 52.767 53.050 -0.173 0.000 0.888 43 N CB 0.921 39.371 38.487 -0.061 0.000 1.038 43 N HN -0.033 8.197 8.380 -0.071 0.108 0.517 44 R N -2.066 118.248 120.500 -0.310 0.000 2.769 44 R HA 0.140 4.368 4.340 -0.186 0.000 0.191 44 R C 0.781 176.965 176.300 -0.194 0.000 0.881 44 R CA 0.972 56.949 56.100 -0.205 0.000 1.133 44 R CB 2.089 32.358 30.300 -0.052 0.000 1.607 44 R HN -0.134 7.927 8.270 -0.348 0.000 0.613 45 H N -5.228 113.851 119.070 0.015 0.000 4.897 45 H HA -0.354 4.209 4.556 0.013 0.000 0.105 45 H C -0.189 175.122 175.328 -0.029 0.000 0.627 45 H CA 2.320 58.366 56.048 -0.004 0.000 1.200 45 H CB -1.311 28.438 29.762 -0.021 0.000 0.673 45 H HN 0.640 8.865 8.280 -0.092 0.000 0.577 46 D N -3.518 116.920 120.400 0.062 0.000 2.371 46 D HA -0.147 4.557 4.640 -0.012 -0.072 0.221 46 D C -0.418 175.863 176.300 -0.032 0.000 0.986 46 D CA 1.513 55.517 54.000 0.006 0.000 0.899 46 D CB 0.604 41.409 40.800 0.009 0.000 0.902 46 D HN -0.011 8.263 8.370 0.042 0.121 0.530 47 I N -9.149 111.407 120.570 -0.024 0.000 2.934 47 I HA 0.932 5.113 4.170 -0.223 -0.144 0.306 47 I C -2.907 173.184 176.117 -0.043 0.000 1.110 47 I CA -2.445 58.790 61.300 -0.109 0.000 1.019 47 I CB 4.297 42.255 38.000 -0.070 0.000 1.227 47 I HN -0.847 7.301 8.210 0.028 0.079 0.434 48 A N -0.349 122.381 122.820 -0.151 0.000 2.557 48 A HA 0.451 4.932 4.320 0.147 -0.073 0.292 48 A C -2.692 174.787 177.584 -0.175 0.000 1.139 48 A CA -0.694 51.333 52.037 -0.016 0.000 0.665 48 A CB 3.396 22.417 19.000 0.034 0.000 1.285 48 A HN 0.235 8.156 8.150 -0.381 0.000 0.433 49 F N -4.528 115.506 119.950 0.140 0.000 2.603 49 F HA 0.860 5.641 4.527 0.165 -0.155 0.317 49 F C -1.022 174.801 175.800 0.037 0.000 1.066 49 F CA -1.463 56.615 58.000 0.130 0.000 0.941 49 F CB 4.811 43.896 39.000 0.142 0.000 1.291 49 F HN 0.303 8.821 8.300 0.363 0.000 0.472 50 V N -1.469 118.561 119.914 0.193 0.000 2.971 50 V HA 0.539 4.860 4.120 0.111 -0.134 0.309 50 V C -2.129 174.074 176.094 0.181 0.000 1.130 50 V CA -1.431 60.917 62.300 0.081 0.000 0.964 50 V CB 4.513 36.172 31.823 -0.273 0.000 1.029 50 V HN 0.613 8.957 8.190 0.256 0.000 0.427 51 E N 3.103 123.406 120.200 0.171 0.000 2.340 51 E HA 0.761 5.403 4.350 0.237 -0.149 0.273 51 E C -2.178 174.495 176.600 0.121 0.000 0.891 51 E CA -1.954 54.540 56.400 0.155 0.000 0.757 51 E CB 4.464 34.172 29.700 0.015 0.000 1.231 51 E HN 0.680 8.994 8.360 0.080 0.094 0.439 52 F N 2.745 122.676 119.950 -0.031 0.000 2.629 52 F HA 0.622 5.248 4.527 -0.032 -0.118 0.316 52 F C -0.077 175.721 175.800 -0.003 0.000 1.081 52 F CA -1.197 56.807 58.000 0.006 0.000 0.954 52 F CB 4.379 43.438 39.000 0.100 0.000 1.337 52 F HN 0.749 9.237 8.300 0.313 0.000 0.474 53 T N 1.167 115.806 114.554 0.142 0.000 2.777 53 T HA -0.148 4.225 4.350 0.038 0.000 0.266 53 T C -0.160 174.615 174.700 0.124 0.000 1.040 53 T CA 2.991 65.145 62.100 0.089 0.000 1.141 53 T CB 0.575 69.479 68.868 0.061 0.000 0.868 53 T HN 0.891 9.080 8.240 0.094 0.107 0.444 54 T N -3.456 111.211 114.554 0.189 0.000 2.894 54 T HA 0.170 4.574 4.350 0.090 0.000 0.309 54 T C -0.267 174.510 174.700 0.129 0.000 1.208 54 T CA -1.771 60.406 62.100 0.128 0.000 1.016 54 T CB 3.202 72.129 68.868 0.098 0.000 1.192 54 T HN -0.573 7.843 8.240 0.293 0.000 0.491 55 E N 2.195 122.430 120.200 0.058 0.000 2.153 55 E HA -0.237 4.250 4.350 0.038 -0.114 0.194 55 E C 2.220 178.827 176.600 0.012 0.000 0.988 55 E CA 3.441 59.848 56.400 0.010 0.000 0.811 55 E CB -0.472 29.184 29.700 -0.073 0.000 0.746 55 E HN 0.566 8.949 8.360 0.038 0.000 0.466 56 L N -2.644 118.592 121.223 0.022 0.000 2.156 56 L HA -0.209 4.136 4.340 0.009 0.000 0.208 56 L C 2.029 178.913 176.870 0.022 0.000 1.095 56 L CA 2.971 57.824 54.840 0.021 0.000 0.770 56 L CB -0.613 41.462 42.059 0.026 0.000 0.914 56 L HN -0.020 8.207 8.230 0.030 0.021 0.439 57 Q N -1.355 118.484 119.800 0.065 0.000 2.163 57 Q HA -0.226 4.153 4.340 0.065 0.000 0.198 57 Q C 2.392 178.240 176.000 -0.254 0.000 0.954 57 Q CA 3.204 59.067 55.803 0.100 0.000 0.851 57 Q CB 0.066 29.029 28.738 0.374 0.000 0.928 57 Q HN -0.344 7.856 8.270 0.105 0.132 0.459 58 S N 1.208 116.636 115.700 -0.453 0.000 2.382 58 S HA -0.456 2.864 4.470 -1.916 0.000 0.228 58 S C 2.058 176.459 174.600 -0.330 0.000 1.027 58 S CA 3.377 61.072 58.200 -0.841 0.000 0.991 58 S CB -0.294 62.691 63.200 -0.359 0.000 0.823 58 S HN -0.126 8.116 8.310 -0.112 0.000 0.469 59 N N 2.452 121.154 118.700 0.003 0.000 2.069 59 N HA -0.355 4.517 4.740 0.220 0.000 0.191 59 N C 1.462 176.908 175.510 -0.106 0.000 1.031 59 N CA 3.321 56.439 53.050 0.113 0.000 0.852 59 N CB -0.029 38.574 38.487 0.194 0.000 1.018 59 N HN -0.174 8.238 8.380 0.053 0.000 0.423 60 A N -0.926 121.791 122.820 -0.171 0.000 1.883 60 A HA -0.287 3.934 4.320 -0.166 0.000 0.217 60 A C 1.933 179.210 177.584 -0.511 0.000 1.186 60 A CA 3.043 54.930 52.037 -0.250 0.000 0.624 60 A CB -0.842 18.049 19.000 -0.183 0.000 0.822 60 A HN -0.040 7.928 8.150 -0.127 0.105 0.444 61 A N -1.721 120.654 122.820 -0.742 0.000 1.902 61 A HA -0.444 2.703 4.320 -1.955 0.000 0.217 61 A C 1.456 178.770 177.584 -0.451 0.000 1.181 61 A CA 3.036 54.467 52.037 -1.010 0.000 0.623 61 A CB -0.735 17.904 19.000 -0.602 0.000 0.818 61 A HN 0.022 7.794 8.150 -0.631 0.000 0.443 62 K N -1.053 119.168 120.400 -0.299 0.000 2.009 62 K HA -0.451 3.796 4.320 -0.123 0.000 0.210 62 K C 1.981 178.470 176.600 -0.186 0.000 1.049 62 K CA 3.457 59.611 56.287 -0.222 0.000 0.929 62 K CB -0.072 32.203 32.500 -0.376 0.000 0.714 62 K HN 0.133 8.068 8.250 -0.348 0.106 0.440 63 E N -1.999 118.094 120.200 -0.179 0.000 2.153 63 E HA -0.245 4.052 4.350 -0.089 0.000 0.194 63 E C 2.276 178.812 176.600 -0.108 0.000 0.988 63 E CA 2.355 58.686 56.400 -0.115 0.000 0.811 63 E CB -0.524 29.126 29.700 -0.084 0.000 0.746 63 E HN -0.218 8.026 8.360 -0.193 0.000 0.466 64 A N -2.688 120.029 122.820 -0.172 0.000 2.014 64 A HA -0.096 4.197 4.320 -0.045 0.000 0.218 64 A C 0.890 178.431 177.584 -0.072 0.000 1.163 64 A CA 2.256 54.230 52.037 -0.105 0.000 0.652 64 A CB 0.530 19.452 19.000 -0.130 0.000 0.808 64 A HN -0.104 7.791 8.150 -0.276 0.089 0.449 65 L N -5.604 115.549 121.223 -0.116 0.000 2.920 65 L HA 0.177 4.487 4.340 -0.049 0.000 0.257 65 L C -0.163 176.719 176.870 0.020 0.000 1.150 65 L CA -0.813 53.971 54.840 -0.093 0.000 0.959 65 L CB 1.362 43.236 42.059 -0.307 0.000 1.321 65 L HN -0.592 7.439 8.230 -0.164 0.100 0.555 66 Q N 0.582 120.377 119.800 -0.009 0.000 2.247 66 Q HA -0.439 4.050 4.340 0.012 -0.141 0.288 66 Q C 1.326 177.349 176.000 0.039 0.000 1.079 66 Q CA 2.183 57.988 55.803 0.004 0.000 0.932 66 Q CB -0.300 28.417 28.738 -0.035 0.000 1.133 66 Q HN -0.144 8.096 8.270 -0.051 0.000 0.377 67 G N 4.647 113.478 108.800 0.051 0.000 2.194 67 G HA2 -0.408 3.562 3.960 0.016 0.000 0.236 67 G HA3 -0.408 3.570 3.960 0.030 0.000 0.236 67 G C -0.698 174.245 174.900 0.071 0.000 0.987 67 G CA -0.400 44.725 45.100 0.042 0.000 0.635 67 G HN 0.892 9.211 8.290 0.048 0.000 0.520 68 F N 4.024 123.959 119.950 -0.025 0.000 2.541 68 F HA -0.109 4.403 4.527 -0.025 0.000 0.378 68 F C -0.786 175.010 175.800 -0.008 0.000 1.068 68 F CA -0.150 57.835 58.000 -0.024 0.000 1.199 68 F CB 1.066 40.041 39.000 -0.042 0.000 1.091 68 F HN -0.224 8.060 8.300 0.247 0.165 0.555 69 K N 8.650 128.672 120.400 -0.629 0.000 2.351 69 K HA -0.108 4.269 4.320 -0.219 -0.189 0.287 69 K C 0.183 176.405 176.600 -0.630 0.000 1.068 69 K CA 0.605 56.606 56.287 -0.476 0.000 0.998 69 K CB -1.156 31.119 32.500 -0.374 0.000 0.968 69 K HN 0.276 8.102 8.250 -0.707 0.000 0.464 70 I N 5.909 126.379 120.570 -0.167 0.000 2.252 70 I HA -0.302 3.945 4.170 0.127 0.000 0.245 70 I C 0.449 176.551 176.117 -0.025 0.000 1.102 70 I CA 2.310 63.621 61.300 0.018 0.000 1.385 70 I CB 0.378 38.452 38.000 0.124 0.000 1.064 70 I HN 0.643 8.833 8.210 -0.033 0.000 0.414 71 T N -5.456 109.102 114.554 0.007 0.000 2.901 71 T HA 0.483 4.812 4.350 -0.034 0.000 0.293 71 T C -1.934 172.757 174.700 -0.015 0.000 1.084 71 T CA -3.019 59.092 62.100 0.019 0.000 1.008 71 T CB 0.270 69.200 68.868 0.103 0.000 1.170 71 T HN -0.752 7.520 8.240 0.053 0.000 0.509 72 P HA -0.113 4.235 4.420 -0.119 0.000 0.218 72 P C -0.048 177.177 177.300 -0.126 0.000 1.146 72 P CA 2.489 65.535 63.100 -0.091 0.000 0.813 72 P CB -0.075 31.583 31.700 -0.069 0.000 0.778 73 T N -8.190 106.258 114.554 -0.177 0.000 3.092 73 T HA 0.111 4.309 4.350 -0.254 0.000 0.258 73 T C -0.045 174.298 174.700 -0.595 0.000 1.031 73 T CA 0.020 61.899 62.100 -0.369 0.000 0.925 73 T CB 0.278 68.900 68.868 -0.411 0.000 1.036 73 T HN 0.161 8.308 8.240 -0.102 0.032 0.544 74 H N 2.745 121.780 119.070 -0.060 0.000 2.380 74 H HA 0.299 4.833 4.556 -0.037 0.000 0.231 74 H C -1.997 173.296 175.328 -0.057 0.000 1.415 74 H CA -1.225 54.795 56.048 -0.046 0.000 1.433 74 H CB -0.268 29.477 29.762 -0.028 0.000 1.544 74 H HN -0.171 7.901 8.280 -0.075 0.163 0.503 75 A N 2.091 124.906 122.820 -0.007 0.000 2.505 75 A HA -0.184 4.169 4.320 -0.033 -0.053 0.271 75 A C -0.579 177.027 177.584 0.038 0.000 1.112 75 A CA 0.080 52.112 52.037 -0.008 0.000 0.781 75 A CB -0.202 18.779 19.000 -0.031 0.000 1.059 75 A HN 0.390 8.511 8.150 -0.049 0.000 0.508 76 M N 7.912 127.559 119.600 0.079 0.000 2.390 76 M HA -0.288 4.234 4.480 0.069 0.000 0.353 76 M C -0.761 175.560 176.300 0.035 0.000 1.623 76 M CA 1.477 56.830 55.300 0.089 0.000 1.065 76 M CB 0.615 33.323 32.600 0.180 0.000 2.025 76 M HN 0.309 8.546 8.290 0.100 0.114 0.461 77 K N 6.641 127.029 120.400 -0.021 0.000 2.118 77 K HA 0.292 4.586 4.320 -0.043 0.000 0.264 77 K C -1.266 175.273 176.600 -0.102 0.000 1.000 77 K CA -0.301 55.948 56.287 -0.065 0.000 0.929 77 K CB 1.695 34.138 32.500 -0.095 0.000 1.021 77 K HN 0.296 8.524 8.250 -0.035 0.000 0.463 78 I N 1.284 121.786 120.570 -0.114 0.000 2.722 78 I HA 0.420 4.616 4.170 -0.174 -0.131 0.295 78 I C -1.242 174.761 176.117 -0.190 0.000 1.161 78 I CA -1.309 59.904 61.300 -0.145 0.000 1.032 78 I CB 3.859 41.809 38.000 -0.083 0.000 1.244 78 I HN 0.063 8.212 8.210 -0.102 0.000 0.421 79 T N -1.483 112.950 114.554 -0.202 0.000 2.883 79 T HA 0.389 4.598 4.350 -0.235 0.000 0.301 79 T C -1.038 173.555 174.700 -0.179 0.000 1.158 79 T CA -2.643 59.361 62.100 -0.159 0.000 1.007 79 T CB 2.566 71.448 68.868 0.023 0.000 1.186 79 T HN 0.605 8.733 8.240 -0.186 0.000 0.499 80 F N 1.671 121.665 119.950 0.073 0.000 2.495 80 F HA 0.016 4.693 4.527 0.069 -0.109 0.365 80 F C 0.060 175.945 175.800 0.142 0.000 1.090 80 F CA 1.028 59.076 58.000 0.081 0.000 1.235 80 F CB -0.189 38.837 39.000 0.044 0.000 1.119 80 F HN 0.442 8.773 8.300 0.051 0.000 0.562 81 A N 5.163 128.196 122.820 0.355 0.000 2.327 81 A HA -0.083 4.417 4.320 0.300 0.000 0.255 81 A C -0.837 176.875 177.584 0.213 0.000 1.099 81 A CA -0.085 52.141 52.037 0.315 0.000 0.801 81 A CB 0.871 20.112 19.000 0.402 0.000 1.062 81 A HN 0.453 8.698 8.150 0.360 0.121 0.496 82 K N -0.851 119.627 120.400 0.131 0.000 2.328 82 K HA 0.158 4.520 4.320 0.071 0.000 0.246 82 K C -1.088 175.529 176.600 0.028 0.000 0.955 82 K CA -0.893 55.435 56.287 0.069 0.000 0.817 82 K CB 2.031 34.561 32.500 0.050 0.000 1.208 82 K HN 0.043 8.365 8.250 0.121 0.000 0.432 83 K N 0.000 120.406 120.400 0.010 0.000 2.780 83 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 83 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 83 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 83 K HN 0.000 8.257 8.250 0.012 0.000 0.543