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 1uzc_1_A DATA FIRST_RESID 3 DATA SEQUENCE QPAKKTYTWN TKEEAKQAFK ELLKEKRVPS NASWEQAMKM IINDPRYSAL DATA SEQUENCE AKLSEKKQAF NAYKVQTEK 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 3 Q HA 0.000 4.347 4.340 0.011 0.000 0.000 3 Q C 0.000 176.008 176.000 0.013 0.000 0.000 3 Q CA 0.000 55.811 55.803 0.013 0.000 0.000 3 Q CB 0.000 28.748 28.738 0.017 0.000 0.000 4 P HA 0.199 4.625 4.420 0.010 0.000 0.252 4 P C -1.551 175.757 177.300 0.014 0.000 1.727 4 P CA 0.209 63.316 63.100 0.011 0.000 1.134 4 P CB -1.212 30.494 31.700 0.009 0.000 1.876 5 A N 3.504 126.334 122.820 0.016 0.000 2.429 5 A HA 0.037 4.367 4.320 0.016 0.000 0.295 5 A C -1.404 176.195 177.584 0.025 0.000 1.032 5 A CA -0.372 51.677 52.037 0.020 0.000 0.572 5 A CB 1.131 20.145 19.000 0.024 0.000 1.487 5 A HN -0.268 7.869 8.150 0.016 0.022 0.632 6 K N -0.165 120.254 120.400 0.032 0.000 2.731 6 K HA 0.098 4.439 4.320 0.036 0.000 0.284 6 K C -0.298 176.337 176.600 0.059 0.000 1.027 6 K CA -0.325 55.988 56.287 0.043 0.000 1.040 6 K CB 0.695 33.221 32.500 0.044 0.000 1.334 6 K HN 0.070 8.339 8.250 0.031 0.000 0.498 7 K N -0.186 120.266 120.400 0.086 0.000 2.138 7 K HA 0.165 4.527 4.320 0.070 0.000 0.263 7 K C -0.549 176.160 176.600 0.182 0.000 0.965 7 K CA -0.471 55.880 56.287 0.106 0.000 0.868 7 K CB 0.772 33.334 32.500 0.103 0.000 1.083 7 K HN 0.059 8.365 8.250 0.093 0.000 0.443 8 T N 3.223 117.876 114.554 0.165 0.000 2.895 8 T HA 0.134 4.659 4.350 0.291 0.000 0.283 8 T C -0.909 173.967 174.700 0.293 0.000 1.014 8 T CA -0.342 61.905 62.100 0.246 0.000 1.037 8 T CB 1.239 70.201 68.868 0.157 0.000 1.006 8 T HN 0.070 8.370 8.240 0.100 0.000 0.468 9 Y N 2.929 123.252 120.300 0.038 0.000 2.374 9 Y HA 0.098 4.472 4.550 -0.294 0.000 0.322 9 Y C -0.312 175.420 175.900 -0.279 0.000 1.275 9 Y CA -0.881 57.065 58.100 -0.257 0.000 1.307 9 Y CB 1.834 40.031 38.460 -0.439 0.000 1.282 9 Y HN 0.087 8.715 8.280 0.581 0.000 0.509 10 T N -1.788 112.480 114.554 -0.477 0.000 2.881 10 T HA 0.189 4.604 4.350 0.108 0.000 0.290 10 T C -1.374 173.110 174.700 -0.361 0.000 1.000 10 T CA -0.651 61.333 62.100 -0.194 0.000 0.978 10 T CB 1.459 70.240 68.868 -0.145 0.000 0.997 10 T HN -0.192 7.596 8.240 -0.753 0.000 0.443 11 W N 3.992 125.335 121.300 0.072 0.000 2.761 11 W HA 0.214 4.911 4.660 0.062 0.000 0.340 11 W C -1.670 174.872 176.519 0.038 0.000 1.072 11 W CA -0.221 57.161 57.345 0.062 0.000 1.215 11 W CB 2.114 31.618 29.460 0.074 0.000 1.420 11 W HN 0.189 8.637 8.180 0.445 0.000 0.519 12 N N -0.680 118.153 118.700 0.221 0.000 2.324 12 N HA 0.059 4.875 4.740 0.126 0.000 0.235 12 N C -1.216 174.366 175.510 0.120 0.000 1.162 12 N CA 0.393 53.522 53.050 0.131 0.000 0.834 12 N CB 2.170 40.699 38.487 0.069 0.000 1.354 12 N HN 0.269 8.783 8.380 0.223 0.000 0.471 13 T N -2.414 112.224 114.554 0.139 0.000 2.902 13 T HA 0.164 4.559 4.350 0.075 0.000 0.283 13 T C 0.449 175.217 174.700 0.114 0.000 1.009 13 T CA -1.787 60.376 62.100 0.105 0.000 1.051 13 T CB 1.881 70.805 68.868 0.093 0.000 0.999 13 T HN -0.594 7.748 8.240 0.169 0.000 0.474 14 K N 3.377 123.816 120.400 0.065 0.000 2.097 14 K HA -0.406 3.925 4.320 0.019 0.000 0.206 14 K C 2.120 178.748 176.600 0.047 0.000 1.049 14 K CA 4.184 60.492 56.287 0.034 0.000 0.933 14 K CB -0.057 32.447 32.500 0.007 0.000 0.717 14 K HN 0.622 8.902 8.250 0.050 0.000 0.442 15 E N -0.574 119.666 120.200 0.066 0.000 2.077 15 E HA -0.246 4.139 4.350 0.059 0.000 0.193 15 E C 2.066 178.747 176.600 0.134 0.000 0.989 15 E CA 3.294 59.741 56.400 0.079 0.000 0.800 15 E CB -0.326 29.417 29.700 0.071 0.000 0.746 15 E HN 0.345 8.731 8.360 0.063 0.012 0.452 16 E N -1.142 119.173 120.200 0.193 0.000 2.047 16 E HA -0.306 4.221 4.350 0.294 0.000 0.191 16 E C 2.165 179.046 176.600 0.468 0.000 0.987 16 E CA 3.403 60.010 56.400 0.346 0.000 0.799 16 E CB -0.338 29.576 29.700 0.356 0.000 0.752 16 E HN 0.095 8.555 8.360 0.167 0.000 0.449 17 A N -0.304 122.686 122.820 0.283 0.000 1.877 17 A HA -0.369 3.193 4.320 -1.263 0.000 0.216 17 A C 1.806 179.275 177.584 -0.192 0.000 1.186 17 A CA 3.497 55.351 52.037 -0.305 0.000 0.620 17 A CB -0.666 18.220 19.000 -0.190 0.000 0.822 17 A HN 0.113 8.427 8.150 0.272 0.000 0.443 18 K N -1.966 118.406 120.400 -0.047 0.000 2.148 18 K HA -0.340 3.941 4.320 -0.065 0.000 0.204 18 K C 1.979 178.644 176.600 0.108 0.000 1.050 18 K CA 3.141 59.424 56.287 -0.006 0.000 0.942 18 K CB -0.039 32.455 32.500 -0.010 0.000 0.724 18 K HN 0.088 8.225 8.250 -0.009 0.108 0.446 19 Q N -0.297 119.588 119.800 0.141 0.000 2.079 19 Q HA -0.281 4.160 4.340 0.169 0.000 0.200 19 Q C 2.037 178.173 176.000 0.227 0.000 0.974 19 Q CA 3.320 59.236 55.803 0.189 0.000 0.840 19 Q CB -0.202 28.660 28.738 0.206 0.000 0.898 19 Q HN 0.085 8.224 8.270 0.139 0.215 0.430 20 A N -0.763 122.227 122.820 0.282 0.000 1.930 20 A HA -0.260 4.267 4.320 0.345 0.000 0.217 20 A C 1.900 179.550 177.584 0.110 0.000 1.175 20 A CA 2.925 55.144 52.037 0.304 0.000 0.627 20 A CB -0.686 18.649 19.000 0.558 0.000 0.815 20 A HN 0.194 8.528 8.150 0.306 0.000 0.443 21 F N -0.947 118.944 119.950 -0.099 0.000 2.146 21 F HA -0.369 4.090 4.527 -0.114 0.000 0.298 21 F C 1.499 177.302 175.800 0.005 0.000 1.096 21 F CA 3.988 61.931 58.000 -0.095 0.000 1.275 21 F CB 0.466 39.374 39.000 -0.153 0.000 1.008 21 F HN -0.355 8.016 8.300 0.138 0.012 0.480 22 K N -0.571 120.009 120.400 0.299 0.000 2.025 22 K HA -0.409 4.135 4.320 0.372 0.000 0.207 22 K C 2.237 178.964 176.600 0.211 0.000 1.049 22 K CA 3.834 60.300 56.287 0.299 0.000 0.933 22 K CB -0.209 32.465 32.500 0.291 0.000 0.714 22 K HN -0.038 8.399 8.250 0.311 0.000 0.438 23 E N -0.315 119.986 120.200 0.168 0.000 2.153 23 E HA -0.294 4.158 4.350 0.170 0.000 0.194 23 E C 2.238 178.869 176.600 0.051 0.000 0.988 23 E CA 2.902 59.386 56.400 0.139 0.000 0.811 23 E CB -0.008 29.783 29.700 0.153 0.000 0.746 23 E HN 0.021 8.377 8.360 0.179 0.112 0.466 24 L N 0.593 121.791 121.223 -0.041 0.000 2.017 24 L HA -0.279 3.997 4.340 -0.107 0.000 0.208 24 L C 1.568 178.294 176.870 -0.241 0.000 1.073 24 L CA 2.982 57.723 54.840 -0.164 0.000 0.745 24 L CB -0.409 41.466 42.059 -0.307 0.000 0.894 24 L HN 0.063 8.058 8.230 -0.021 0.223 0.432 25 L N -1.670 119.330 121.223 -0.373 0.000 2.046 25 L HA -0.488 3.495 4.340 -0.595 0.000 0.208 25 L C 2.242 178.933 176.870 -0.299 0.000 1.077 25 L CA 4.076 58.519 54.840 -0.662 0.000 0.747 25 L CB -0.503 40.696 42.059 -1.433 0.000 0.896 25 L HN -0.250 7.775 8.230 -0.343 0.000 0.432 26 K N -0.034 120.447 120.400 0.135 0.000 2.057 26 K HA -0.356 4.317 4.320 0.589 0.000 0.207 26 K C 3.192 179.874 176.600 0.136 0.000 1.049 26 K CA 3.289 59.786 56.287 0.351 0.000 0.931 26 K CB -0.269 32.407 32.500 0.292 0.000 0.714 26 K HN -0.284 7.965 8.250 0.120 0.074 0.440 27 E N -1.045 119.187 120.200 0.052 0.000 2.204 27 E HA -0.236 4.137 4.350 0.039 0.000 0.194 27 E C 1.476 178.067 176.600 -0.015 0.000 0.989 27 E CA 2.312 58.723 56.400 0.019 0.000 0.824 27 E CB 0.017 29.717 29.700 -0.000 0.000 0.756 27 E HN -0.282 8.099 8.360 0.035 0.000 0.477 28 K N -4.032 116.330 120.400 -0.063 0.000 2.487 28 K HA -0.073 4.196 4.320 -0.084 0.000 0.192 28 K C -0.299 176.278 176.600 -0.038 0.000 1.027 28 K CA -0.674 55.557 56.287 -0.093 0.000 1.054 28 K CB -0.234 32.150 32.500 -0.194 0.000 0.824 28 K HN -0.421 7.645 8.250 -0.090 0.129 0.510 29 R N -4.936 115.586 120.500 0.037 0.000 3.641 29 R HA -0.379 4.052 4.340 0.152 0.000 0.286 29 R C -0.625 175.756 176.300 0.134 0.000 1.153 29 R CA 0.271 56.432 56.100 0.101 0.000 0.775 29 R CB -3.114 27.216 30.300 0.050 0.000 1.215 29 R HN -0.451 7.633 8.270 0.051 0.217 0.474 30 V N -0.043 119.949 119.914 0.130 0.000 2.557 30 V HA -0.123 4.036 4.120 0.066 0.000 0.301 30 V C -0.889 175.450 176.094 0.409 0.000 1.026 30 V CA -1.738 60.657 62.300 0.157 0.000 1.137 30 V CB -0.483 31.274 31.823 -0.110 0.000 0.917 30 V HN -0.448 7.746 8.190 0.044 0.023 0.484 31 P HA 0.130 4.663 4.420 0.189 0.000 0.274 31 P C 0.513 177.991 177.300 0.296 0.000 1.246 31 P CA -1.075 62.164 63.100 0.233 0.000 0.795 31 P CB 1.016 32.805 31.700 0.149 0.000 1.006 32 S N -1.518 114.283 115.700 0.168 0.000 2.555 32 S HA -0.280 4.278 4.470 0.147 0.000 0.230 32 S C 0.153 174.822 174.600 0.115 0.000 0.978 32 S CA 1.854 60.125 58.200 0.119 0.000 0.934 32 S CB -0.358 62.858 63.200 0.027 0.000 0.766 32 S HN 0.608 8.985 8.310 0.112 0.000 0.533 33 N N -1.486 117.297 118.700 0.139 0.000 2.234 33 N HA 0.087 4.880 4.740 0.089 0.000 0.227 33 N C -0.925 174.694 175.510 0.181 0.000 1.151 33 N CA -1.421 51.700 53.050 0.119 0.000 0.865 33 N CB -0.764 37.772 38.487 0.082 0.000 1.066 33 N HN -0.168 8.233 8.380 0.148 0.068 0.515 34 A N 0.990 123.985 122.820 0.292 0.000 2.407 34 A HA 0.078 4.522 4.320 0.207 0.000 0.248 34 A C -0.337 177.534 177.584 0.477 0.000 1.082 34 A CA 0.156 52.397 52.037 0.341 0.000 0.785 34 A CB 1.055 20.283 19.000 0.379 0.000 1.020 34 A HN -0.610 7.577 8.150 0.332 0.162 0.489 35 S N 0.885 116.775 115.700 0.316 0.000 2.610 35 S HA 0.025 4.727 4.470 0.387 0.000 0.273 35 S C 1.204 176.093 174.600 0.482 0.000 1.274 35 S CA -1.895 56.520 58.200 0.358 0.000 1.023 35 S CB 2.072 65.382 63.200 0.183 0.000 0.962 35 S HN 0.026 8.451 8.310 0.191 0.000 0.523 36 W N 4.157 125.712 121.300 0.424 0.000 2.313 36 W HA -0.435 4.460 4.660 0.392 0.000 0.293 36 W C 1.022 177.562 176.519 0.035 0.000 1.216 36 W CA 3.335 60.872 57.345 0.320 0.000 1.223 36 W CB 0.082 29.722 29.460 0.300 0.000 1.138 36 W HN 0.766 9.367 8.180 0.701 0.000 0.535 37 E N -1.540 118.563 120.200 -0.161 0.000 2.047 37 E HA -0.449 3.554 4.350 -0.578 0.000 0.191 37 E C 2.218 178.593 176.600 -0.375 0.000 0.987 37 E CA 4.326 60.507 56.400 -0.364 0.000 0.799 37 E CB -0.398 29.220 29.700 -0.138 0.000 0.752 37 E HN 0.135 8.537 8.360 0.106 0.021 0.449 38 Q N -0.405 119.262 119.800 -0.222 0.000 2.046 38 Q HA -0.293 3.921 4.340 -0.209 0.000 0.200 38 Q C 2.543 178.332 176.000 -0.350 0.000 0.975 38 Q CA 3.146 58.819 55.803 -0.217 0.000 0.836 38 Q CB 0.122 28.809 28.738 -0.085 0.000 0.896 38 Q HN -0.388 7.750 8.270 -0.101 0.072 0.428 39 A N -0.492 122.044 122.820 -0.473 0.000 1.873 39 A HA -0.229 3.757 4.320 -0.556 0.000 0.215 39 A C 1.830 178.953 177.584 -0.768 0.000 1.186 39 A CA 3.012 54.600 52.037 -0.748 0.000 0.616 39 A CB -0.719 17.255 19.000 -1.711 0.000 0.823 39 A HN 0.287 8.219 8.150 -0.363 0.000 0.442 40 M N -1.335 117.646 119.600 -1.031 0.000 2.080 40 M HA -0.471 3.484 4.480 -0.876 0.000 0.260 40 M C 1.927 177.719 176.300 -0.847 0.000 1.068 40 M CA 3.923 58.476 55.300 -1.246 0.000 1.109 40 M CB 0.049 31.237 32.600 -2.353 0.000 1.342 40 M HN 0.228 7.752 8.290 -1.075 0.121 0.405 41 K N -1.278 118.710 120.400 -0.687 0.000 2.026 41 K HA -0.346 3.655 4.320 -0.531 0.000 0.208 41 K C 2.684 179.030 176.600 -0.423 0.000 1.048 41 K CA 3.231 59.216 56.287 -0.504 0.000 0.929 41 K CB -0.240 32.035 32.500 -0.375 0.000 0.713 41 K HN -0.387 7.451 8.250 -0.686 0.000 0.439 42 M N -3.643 115.728 119.600 -0.382 0.000 2.267 42 M HA -0.268 4.065 4.480 -0.245 0.000 0.263 42 M C 1.815 177.923 176.300 -0.321 0.000 1.063 42 M CA 3.120 58.239 55.300 -0.302 0.000 1.090 42 M CB 0.198 32.633 32.600 -0.275 0.000 1.392 42 M HN -0.570 7.478 8.290 -0.403 0.000 0.422 43 I N -7.964 112.363 120.570 -0.404 0.000 3.265 43 I HA 0.057 4.041 4.170 -0.311 0.000 0.282 43 I C 2.040 177.950 176.117 -0.343 0.000 1.207 43 I CA 1.399 62.482 61.300 -0.362 0.000 1.449 43 I CB 0.862 38.598 38.000 -0.440 0.000 1.121 43 I HN -0.413 7.379 8.210 -0.478 0.132 0.442 44 I N 1.980 122.188 120.570 -0.604 0.000 2.252 44 I HA -0.443 3.234 4.170 -0.821 0.000 0.245 44 I C 0.892 176.800 176.117 -0.348 0.000 1.102 44 I CA 3.570 64.410 61.300 -0.766 0.000 1.385 44 I CB 0.207 37.571 38.000 -1.059 0.000 1.064 44 I HN 0.418 8.034 8.210 -0.663 0.197 0.414 45 N N -1.572 116.949 118.700 -0.299 0.000 2.322 45 N HA -0.269 4.370 4.740 -0.168 0.000 0.189 45 N C -0.451 174.976 175.510 -0.139 0.000 1.012 45 N CA 1.990 54.926 53.050 -0.189 0.000 0.880 45 N CB 0.317 38.698 38.487 -0.176 0.000 0.967 45 N HN -0.651 7.522 8.380 -0.346 0.000 0.439 46 D N -1.271 119.039 120.400 -0.150 0.000 2.193 46 D HA 0.331 4.907 4.640 -0.106 0.000 0.249 46 D C -0.956 175.297 176.300 -0.079 0.000 1.034 46 D CA -2.887 51.041 54.000 -0.121 0.000 0.902 46 D CB 1.893 42.604 40.800 -0.149 0.000 1.182 46 D HN -0.536 7.540 8.370 -0.192 0.179 0.436 47 P HA -0.055 4.405 4.420 0.066 0.000 0.228 47 P C 1.197 178.516 177.300 0.032 0.000 1.151 47 P CA 1.480 64.581 63.100 0.001 0.000 0.770 47 P CB 0.326 32.028 31.700 0.002 0.000 0.786 48 R N -1.213 119.231 120.500 -0.094 0.000 2.193 48 R HA -0.260 4.165 4.340 0.141 0.000 0.229 48 R C 2.373 178.564 176.300 -0.181 0.000 1.110 48 R CA 3.006 59.056 56.100 -0.084 0.000 0.988 48 R CB -0.731 29.500 30.300 -0.114 0.000 0.871 48 R HN 0.403 8.905 8.270 -0.178 -0.339 0.458 49 Y N 1.792 121.977 120.300 -0.191 0.000 2.315 49 Y HA -0.324 4.192 4.550 -0.056 0.000 0.288 49 Y C 0.881 176.762 175.900 -0.032 0.000 1.154 49 Y CA 2.652 60.704 58.100 -0.080 0.000 1.229 49 Y CB -0.302 38.115 38.460 -0.071 0.000 0.980 49 Y HN -0.261 8.032 8.280 0.077 0.034 0.540 50 S N -2.114 113.586 115.700 0.001 0.000 2.555 50 S HA -0.223 4.249 4.470 0.004 0.000 0.230 50 S C 0.947 175.375 174.600 -0.286 0.000 0.978 50 S CA 1.182 59.366 58.200 -0.027 0.000 0.934 50 S CB -0.342 62.957 63.200 0.165 0.000 0.766 50 S HN -0.444 7.774 8.310 0.077 0.138 0.533 51 A N 1.480 123.830 122.820 -0.784 0.000 2.070 51 A HA -0.128 3.040 4.320 -1.920 0.000 0.220 51 A C -0.244 176.967 177.584 -0.622 0.000 1.159 51 A CA 1.683 52.870 52.037 -1.417 0.000 0.656 51 A CB 0.414 18.411 19.000 -1.671 0.000 0.800 51 A HN 0.043 7.570 8.150 -0.662 0.226 0.453 52 L N -2.689 118.290 121.223 -0.406 0.000 2.349 52 L HA 0.132 4.308 4.340 -0.306 -0.020 0.278 52 L C -1.364 175.353 176.870 -0.256 0.000 0.996 52 L CA -0.900 53.730 54.840 -0.350 0.000 0.825 52 L CB 2.310 44.052 42.059 -0.527 0.000 1.243 52 L HN -0.629 7.333 8.230 -0.373 0.044 0.412 53 A N 4.026 126.746 122.820 -0.167 0.000 1.970 53 A HA -0.088 4.192 4.320 -0.066 0.000 0.216 53 A C 0.025 177.549 177.584 -0.099 0.000 1.170 53 A CA 1.790 53.771 52.037 -0.093 0.000 0.645 53 A CB 0.407 19.376 19.000 -0.051 0.000 0.816 53 A HN 0.370 8.448 8.150 -0.156 -0.022 0.447 54 K N -1.233 119.081 120.400 -0.143 0.000 2.156 54 K HA 0.188 4.461 4.320 -0.079 0.000 0.271 54 K C 0.148 176.640 176.600 -0.179 0.000 0.995 54 K CA -0.900 55.309 56.287 -0.129 0.000 0.890 54 K CB 1.084 33.504 32.500 -0.133 0.000 1.073 54 K HN 0.141 8.825 8.250 -0.173 -0.539 0.454 55 L N 5.358 126.519 121.223 -0.103 0.000 2.156 55 L HA -0.184 4.106 4.340 -0.084 0.000 0.208 55 L C 1.115 177.827 176.870 -0.263 0.000 1.095 55 L CA 3.003 57.787 54.840 -0.094 0.000 0.770 55 L CB -0.891 41.216 42.059 0.080 0.000 0.914 55 L HN 0.725 8.924 8.230 -0.052 0.000 0.439 56 S N -1.097 114.475 115.700 -0.214 0.000 2.370 56 S HA -0.306 4.005 4.470 -0.265 0.000 0.226 56 S C 1.299 175.709 174.600 -0.317 0.000 1.033 56 S CA 3.158 61.211 58.200 -0.246 0.000 1.011 56 S CB -0.918 62.185 63.200 -0.161 0.000 0.852 56 S HN -0.006 8.197 8.310 -0.149 0.017 0.457 57 E N 1.009 121.017 120.200 -0.320 0.000 2.106 57 E HA -0.246 3.920 4.350 -0.306 0.000 0.192 57 E C 2.166 178.397 176.600 -0.616 0.000 0.984 57 E CA 2.529 58.703 56.400 -0.377 0.000 0.806 57 E CB -0.743 28.763 29.700 -0.324 0.000 0.750 57 E HN 0.293 8.489 8.360 -0.274 0.000 0.458 58 K N 0.005 119.945 120.400 -0.766 0.000 2.103 58 K HA -0.322 2.472 4.320 -2.543 0.000 0.207 58 K C 2.632 178.693 176.600 -0.899 0.000 1.048 58 K CA 3.277 58.773 56.287 -1.319 0.000 0.930 58 K CB -0.188 31.922 32.500 -0.651 0.000 0.716 58 K HN -0.388 7.426 8.250 -0.570 0.094 0.444 59 K N -1.189 118.727 120.400 -0.808 0.000 2.062 59 K HA -0.271 3.591 4.320 -0.763 0.000 0.205 59 K C 2.456 178.881 176.600 -0.292 0.000 1.051 59 K CA 3.643 59.523 56.287 -0.679 0.000 0.941 59 K CB -0.181 31.877 32.500 -0.737 0.000 0.719 59 K HN 0.101 7.815 8.250 -0.736 0.095 0.440 60 Q N -0.669 118.949 119.800 -0.304 0.000 2.084 60 Q HA -0.306 3.937 4.340 -0.162 0.000 0.202 60 Q C 2.513 178.450 176.000 -0.106 0.000 0.978 60 Q CA 3.174 58.864 55.803 -0.189 0.000 0.844 60 Q CB -0.163 28.457 28.738 -0.196 0.000 0.898 60 Q HN -0.258 7.714 8.270 -0.376 0.073 0.426 61 A N -0.182 122.548 122.820 -0.150 0.000 1.930 61 A HA -0.221 4.138 4.320 0.066 0.000 0.217 61 A C 1.893 179.705 177.584 0.380 0.000 1.175 61 A CA 3.014 55.086 52.037 0.059 0.000 0.627 61 A CB -0.767 18.156 19.000 -0.128 0.000 0.815 61 A HN 0.209 8.150 8.150 -0.348 0.000 0.443 62 F N -0.246 119.875 119.950 0.286 0.000 2.146 62 F HA -0.347 4.418 4.527 0.398 0.000 0.298 62 F C 0.950 176.928 175.800 0.296 0.000 1.096 62 F CA 1.243 59.474 58.000 0.385 0.000 1.275 62 F CB -0.014 39.264 39.000 0.463 0.000 1.008 62 F HN -0.246 8.196 8.300 0.375 0.083 0.480 63 N N 0.347 118.932 118.700 -0.192 0.000 2.120 63 N HA -0.411 3.978 4.740 -0.585 0.000 0.188 63 N C 2.240 177.692 175.510 -0.096 0.000 1.024 63 N CA 3.096 55.953 53.050 -0.321 0.000 0.852 63 N CB -0.894 37.456 38.487 -0.228 0.000 1.003 63 N HN 0.477 8.716 8.380 -0.053 0.110 0.424 64 A N 0.007 122.832 122.820 0.009 0.000 1.972 64 A HA -0.228 4.088 4.320 -0.007 0.000 0.219 64 A C 1.742 179.386 177.584 0.101 0.000 1.169 64 A CA 2.673 54.734 52.037 0.039 0.000 0.635 64 A CB -0.727 18.305 19.000 0.054 0.000 0.810 64 A HN 0.220 8.276 8.150 0.020 0.106 0.446 65 Y N -0.513 119.841 120.300 0.090 0.000 2.181 65 Y HA -0.444 4.180 4.550 0.123 0.000 0.288 65 Y C 1.602 177.559 175.900 0.095 0.000 1.146 65 Y CA 3.288 61.474 58.100 0.144 0.000 1.164 65 Y CB 0.035 38.673 38.460 0.296 0.000 0.982 65 Y HN -0.129 8.163 8.280 0.375 0.213 0.515 66 K N -2.071 118.380 120.400 0.085 0.000 2.057 66 K HA -0.324 3.922 4.320 -0.124 0.000 0.206 66 K C 2.728 179.256 176.600 -0.120 0.000 1.050 66 K CA 3.175 59.429 56.287 -0.056 0.000 0.935 66 K CB -0.024 32.460 32.500 -0.027 0.000 0.715 66 K HN -0.369 7.938 8.250 0.227 0.079 0.439 67 V N -1.613 118.248 119.914 -0.087 0.000 2.913 67 V HA -0.276 3.804 4.120 -0.067 0.000 0.260 67 V C 1.770 177.814 176.094 -0.084 0.000 1.098 67 V CA 2.718 64.974 62.300 -0.073 0.000 1.121 67 V CB -0.510 31.280 31.823 -0.054 0.000 0.714 67 V HN -0.126 8.025 8.190 -0.066 0.000 0.487 68 Q N -3.104 116.625 119.800 -0.118 0.000 2.354 68 Q HA -0.078 4.219 4.340 -0.071 0.000 0.203 68 Q C 0.355 176.260 176.000 -0.159 0.000 0.933 68 Q CA 2.096 57.830 55.803 -0.115 0.000 0.901 68 Q CB 0.805 29.483 28.738 -0.099 0.000 1.007 68 Q HN -0.553 7.465 8.270 -0.139 0.168 0.495 69 T N -1.257 113.152 114.554 -0.241 0.000 3.174 69 T HA 0.111 4.367 4.350 -0.156 0.000 0.269 69 T C -0.892 173.737 174.700 -0.119 0.000 1.017 69 T CA -1.334 60.639 62.100 -0.211 0.000 0.899 69 T CB -0.007 68.634 68.868 -0.378 0.000 1.077 69 T HN -0.543 7.373 8.240 -0.285 0.153 0.552 70 E N -0.558 119.587 120.200 -0.092 0.000 2.664 70 E HA 0.138 4.463 4.350 -0.042 0.000 0.245 70 E C -0.884 175.693 176.600 -0.038 0.000 1.016 70 E CA -1.050 55.318 56.400 -0.053 0.000 0.963 70 E CB 1.125 30.796 29.700 -0.048 0.000 1.360 70 E HN -0.909 7.317 8.360 -0.101 0.073 0.472 71 K N 0.000 120.384 120.400 -0.026 0.000 2.780 71 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 71 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 71 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 71 K HN 0.000 8.236 8.250 -0.023 0.000 0.543