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 2pku_1_A DATA FIRST_RESID 18 DATA SEQUENCE TVPGKVTLQK DAQNLIGISI GGGAQYCPCL YIVQVFDNTP AALDGTVAAG DATA SEQUENCE DEITGVNGRS IKGKTKVEVA KMIQEVKGEV TIHYNKL 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 18 T HA 0.000 4.362 4.350 0.020 0.000 0.228 18 T C 0.000 174.706 174.700 0.010 0.000 1.109 18 T CA 0.000 62.110 62.100 0.017 0.000 1.349 18 T CB 0.000 68.882 68.868 0.024 0.000 0.612 19 V N 0.776 120.698 119.914 0.013 0.000 2.376 19 V HA 0.419 4.534 4.120 -0.009 0.000 0.287 19 V C -1.960 174.111 176.094 -0.038 0.000 1.015 19 V CA -3.517 58.779 62.300 -0.006 0.000 0.834 19 V CB 1.941 33.767 31.823 0.004 0.000 1.001 19 V HN 0.098 8.304 8.190 0.027 0.000 0.428 20 P HA 0.025 4.398 4.420 -0.078 0.000 0.271 20 P C -1.130 176.072 177.300 -0.163 0.000 1.233 20 P CA -0.497 62.555 63.100 -0.081 0.000 0.764 20 P CB -0.275 31.402 31.700 -0.038 0.000 0.825 21 G N 3.183 111.785 108.800 -0.330 0.000 2.719 21 G HA2 0.375 4.149 3.960 -0.310 0.000 0.298 21 G HA3 0.375 3.926 3.960 -0.682 0.000 0.298 21 G C -3.028 171.460 174.900 -0.687 0.000 1.411 21 G CA -0.296 44.493 45.100 -0.519 0.000 0.991 21 G HN 0.397 8.485 8.290 -0.337 0.000 0.509 22 K N 0.401 120.521 120.400 -0.465 0.000 2.443 22 K HA 0.553 4.845 4.320 -0.408 -0.216 0.252 22 K C -1.891 174.586 176.600 -0.204 0.000 0.933 22 K CA -1.477 54.552 56.287 -0.430 0.000 0.792 22 K CB 2.984 35.051 32.500 -0.723 0.000 1.185 22 K HN -0.120 7.928 8.250 -0.335 0.000 0.425 23 V N 3.336 123.231 119.914 -0.032 0.000 2.604 23 V HA 0.333 4.459 4.120 0.011 0.000 0.305 23 V C -1.676 174.423 176.094 0.009 0.000 1.043 23 V CA -2.534 59.796 62.300 0.051 0.000 0.888 23 V CB 4.082 36.022 31.823 0.195 0.000 0.995 23 V HN 0.423 8.621 8.190 0.014 0.000 0.429 24 T N 10.496 125.050 114.554 -0.001 0.000 3.005 24 T HA 0.074 4.523 4.350 -0.002 -0.101 0.323 24 T C -0.884 173.825 174.700 0.015 0.000 1.131 24 T CA 0.296 62.396 62.100 0.000 0.000 0.977 24 T CB -0.310 68.554 68.868 -0.006 0.000 1.055 24 T HN 0.237 8.477 8.240 0.001 0.000 0.562 25 L N 6.635 127.872 121.223 0.023 0.000 2.289 25 L HA 0.321 4.672 4.340 0.018 0.000 0.285 25 L C -0.484 176.398 176.870 0.020 0.000 1.049 25 L CA -1.010 53.843 54.840 0.022 0.000 0.804 25 L CB 1.032 43.105 42.059 0.024 0.000 1.195 25 L HN 0.357 8.603 8.230 0.027 0.000 0.428 26 Q N 1.614 121.424 119.800 0.017 0.000 2.299 26 Q HA 0.062 4.586 4.340 0.016 -0.175 0.246 26 Q C 0.329 176.339 176.000 0.016 0.000 0.935 26 Q CA -0.365 55.447 55.803 0.015 0.000 0.887 26 Q CB 0.965 29.710 28.738 0.012 0.000 1.223 26 Q HN 0.306 8.585 8.270 0.015 0.000 0.439 27 K N 2.617 123.027 120.400 0.016 0.000 2.276 27 K HA -0.204 4.128 4.320 0.019 0.000 0.259 27 K C 0.025 176.633 176.600 0.012 0.000 1.001 27 K CA 0.413 56.710 56.287 0.016 0.000 0.927 27 K CB 0.332 32.840 32.500 0.015 0.000 0.969 27 K HN -0.105 8.050 8.250 0.016 0.105 0.490 28 D N -0.716 119.691 120.400 0.012 0.000 2.469 28 D HA -0.000 4.645 4.640 0.008 0.000 0.278 28 D C 1.202 177.504 176.300 0.004 0.000 1.231 28 D CA -0.235 53.770 54.000 0.008 0.000 1.075 28 D CB 0.776 41.580 40.800 0.007 0.000 1.121 28 D HN -0.145 8.233 8.370 0.014 0.000 0.571 29 A N 0.231 123.051 122.820 -0.000 0.000 2.015 29 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 29 A C 0.194 177.775 177.584 -0.005 0.000 1.163 29 A CA 2.642 54.678 52.037 -0.002 0.000 0.646 29 A CB -0.147 18.850 19.000 -0.005 0.000 0.806 29 A HN 0.590 8.739 8.150 -0.001 0.000 0.448 30 Q N -2.589 117.207 119.800 -0.007 0.000 2.217 30 Q HA -0.000 4.334 4.340 -0.010 0.000 0.226 30 Q C -0.448 175.549 176.000 -0.004 0.000 0.875 30 Q CA -1.257 54.540 55.803 -0.010 0.000 0.974 30 Q CB -0.643 28.083 28.738 -0.020 0.000 1.079 30 Q HN -0.176 8.066 8.270 -0.007 0.024 0.463 31 N N -3.381 115.319 118.700 0.001 0.000 2.707 31 N HA -0.399 4.346 4.740 0.008 0.000 0.253 31 N C -2.271 173.244 175.510 0.009 0.000 0.998 31 N CA 1.305 54.358 53.050 0.006 0.000 0.751 31 N CB -1.327 37.163 38.487 0.005 0.000 0.920 31 N HN -0.262 8.019 8.380 0.001 0.099 0.539 32 L N -2.742 118.488 121.223 0.011 0.000 2.555 32 L HA 0.360 4.714 4.340 0.023 0.000 0.264 32 L C -0.367 176.519 176.870 0.027 0.000 0.972 32 L CA -1.953 52.898 54.840 0.019 0.000 0.876 32 L CB 1.988 44.054 42.059 0.011 0.000 1.216 32 L HN -0.580 7.650 8.230 0.008 0.004 0.415 33 I N -3.210 117.380 120.570 0.034 0.000 2.423 33 I HA -0.213 3.975 4.170 0.030 0.000 0.254 33 I C 0.464 176.613 176.117 0.053 0.000 1.151 33 I CA 1.130 62.453 61.300 0.037 0.000 1.421 33 I CB 0.109 38.131 38.000 0.037 0.000 1.079 33 I HN 0.212 8.442 8.210 0.034 0.000 0.431 34 G N -1.151 107.693 108.800 0.074 0.000 2.898 34 G HA2 -0.255 3.805 3.960 0.167 0.000 0.267 34 G HA3 -0.255 3.785 3.960 0.133 0.000 0.267 34 G C -1.410 173.568 174.900 0.130 0.000 1.061 34 G CA -0.287 44.893 45.100 0.132 0.000 1.230 34 G HN -0.077 8.223 8.290 0.067 0.031 0.569 35 I N -3.817 116.828 120.570 0.124 0.000 2.731 35 I HA 0.403 4.709 4.170 0.036 -0.114 0.289 35 I C -2.020 174.137 176.117 0.067 0.000 1.399 35 I CA -1.144 60.196 61.300 0.066 0.000 1.048 35 I CB 3.360 41.381 38.000 0.035 0.000 1.345 35 I HN -0.491 7.802 8.210 0.138 0.000 0.425 36 S N 4.763 120.479 115.700 0.025 0.000 2.646 36 S HA 0.393 4.902 4.470 0.066 0.000 0.276 36 S C -0.851 173.774 174.600 0.042 0.000 1.222 36 S CA -1.042 57.179 58.200 0.034 0.000 1.014 36 S CB 1.640 64.832 63.200 -0.012 0.000 0.991 36 S HN 0.471 8.765 8.310 -0.026 0.000 0.533 37 I N -6.516 114.085 120.570 0.051 0.000 0.000 37 I HA 0.862 5.219 4.170 0.100 -0.126 0.000 37 I C -1.090 175.053 176.117 0.042 0.000 0.000 37 I CA -2.217 59.116 61.300 0.054 0.000 0.000 37 I CB 4.647 42.655 38.000 0.012 0.000 0.000 37 I HN 0.027 8.265 8.210 0.047 0.000 0.000 38 G N -2.444 106.313 108.800 -0.071 0.000 2.659 38 G HA2 0.180 4.097 3.960 -0.072 0.000 0.291 38 G HA3 0.180 4.201 3.960 0.101 0.000 0.291 38 G C -2.589 171.908 174.900 -0.673 0.000 1.379 38 G CA 0.179 45.176 45.100 -0.172 0.000 1.254 38 G HN 0.304 8.504 8.290 -0.149 0.000 0.590 39 G N 0.607 109.197 108.800 -0.350 0.000 2.506 39 G HA2 0.631 4.331 3.960 -0.434 0.000 0.292 39 G HA3 0.631 4.393 3.960 -0.330 0.000 0.292 39 G C -1.997 172.825 174.900 -0.129 0.000 1.425 39 G CA 0.172 45.074 45.100 -0.330 0.000 0.788 39 G HN -0.306 7.876 8.290 -0.180 0.000 0.490 40 G N -2.746 106.008 108.800 -0.077 0.000 3.302 40 G HA2 0.501 4.450 3.960 -0.018 0.000 0.170 40 G HA3 0.501 4.471 3.960 0.018 0.000 0.170 40 G C -3.082 171.816 174.900 -0.003 0.000 1.119 40 G CA -1.016 44.075 45.100 -0.016 0.000 0.826 40 G HN 0.753 8.897 8.290 -0.093 0.090 0.646 41 A N -2.833 120.005 122.820 0.031 0.000 2.594 41 A HA 0.241 4.576 4.320 0.025 0.000 0.296 41 A C -1.284 176.343 177.584 0.072 0.000 1.056 41 A CA 0.080 52.138 52.037 0.034 0.000 0.693 41 A CB 1.090 20.099 19.000 0.015 0.000 1.278 41 A HN -0.242 7.940 8.150 0.053 0.000 0.408 42 Q N -0.652 119.193 119.800 0.075 0.000 2.480 42 Q HA -0.427 3.966 4.340 0.089 0.000 0.265 42 Q C -1.327 174.825 176.000 0.253 0.000 1.072 42 Q CA 1.519 57.388 55.803 0.109 0.000 1.018 42 Q CB -0.261 28.517 28.738 0.067 0.000 1.433 42 Q HN 0.620 8.920 8.270 0.050 0.000 0.513 43 Y N -4.599 115.699 120.300 -0.003 0.000 2.675 43 Y HA 0.070 4.622 4.550 0.004 0.000 0.312 43 Y C -1.663 174.240 175.900 0.005 0.000 0.901 43 Y CA 1.066 59.167 58.100 0.002 0.000 0.958 43 Y CB 1.114 39.577 38.460 0.004 0.000 1.379 43 Y HN -0.069 8.263 8.280 0.149 0.038 0.544 44 C N 2.278 121.649 119.300 0.119 0.000 3.276 44 C HA 0.389 4.851 4.460 0.003 0.000 0.226 44 C C -1.590 173.399 174.990 -0.001 0.000 1.502 44 C CA -3.037 56.006 59.018 0.041 0.000 1.488 44 C CB 1.098 28.882 27.740 0.073 0.000 2.014 44 C HN 0.059 8.385 8.230 0.160 0.000 0.492 45 P HA 0.128 4.673 4.420 -0.027 -0.140 0.237 45 P C -1.393 175.879 177.300 -0.046 0.000 1.178 45 P CA 0.709 63.795 63.100 -0.024 0.000 0.766 45 P CB -0.217 31.477 31.700 -0.011 0.000 0.876 46 C N 0.921 120.195 119.300 -0.043 0.000 2.492 46 C HA -0.121 4.326 4.460 -0.022 0.000 0.362 46 C C -0.950 173.953 174.990 -0.145 0.000 1.207 46 C CA 0.723 59.721 59.018 -0.034 0.000 1.626 46 C CB -0.594 27.168 27.740 0.037 0.000 2.239 46 C HN -0.211 7.929 8.230 -0.027 0.073 0.547 47 L N 6.425 127.560 121.223 -0.147 0.000 2.349 47 L HA 0.008 4.212 4.340 -0.491 -0.159 0.275 47 L C -0.853 175.930 176.870 -0.146 0.000 1.115 47 L CA -0.763 53.921 54.840 -0.259 0.000 0.820 47 L CB 0.080 42.058 42.059 -0.134 0.000 1.135 47 L HN -0.095 8.088 8.230 -0.078 0.000 0.445 48 Y N -2.736 117.578 120.300 0.024 0.000 2.638 48 Y HA 0.388 4.960 4.550 0.037 0.000 0.339 48 Y C -2.266 173.645 175.900 0.019 0.000 1.084 48 Y CA -3.749 54.366 58.100 0.026 0.000 1.068 48 Y CB 1.527 39.999 38.460 0.020 0.000 1.294 48 Y HN 0.072 7.854 8.280 -0.829 0.000 0.480 49 I N -1.412 119.333 120.570 0.291 0.000 2.440 49 I HA 0.067 4.472 4.170 0.138 -0.152 0.294 49 I C 0.241 176.443 176.117 0.141 0.000 0.995 49 I CA -0.126 61.270 61.300 0.162 0.000 1.306 49 I CB 0.657 38.699 38.000 0.069 0.000 1.407 49 I HN -0.422 7.945 8.210 0.262 0.000 0.501 50 V N 5.456 125.422 119.914 0.087 0.000 2.490 50 V HA 0.002 4.138 4.120 0.027 0.000 0.238 50 V C -0.140 175.927 176.094 -0.046 0.000 1.056 50 V CA 1.525 63.843 62.300 0.030 0.000 1.075 50 V CB 1.110 32.956 31.823 0.039 0.000 0.746 50 V HN 0.301 8.412 8.190 0.070 0.122 0.479 51 Q N -6.777 112.973 119.800 -0.083 0.000 2.782 51 Q HA 0.197 4.469 4.340 -0.113 0.000 0.308 51 Q C -2.599 173.294 176.000 -0.179 0.000 0.883 51 Q CA -1.133 54.584 55.803 -0.143 0.000 0.755 51 Q CB 2.431 31.052 28.738 -0.196 0.000 1.454 51 Q HN -0.166 8.064 8.270 -0.068 0.000 0.452 52 V N -2.698 117.094 119.914 -0.204 0.000 3.046 52 V HA 0.157 4.205 4.120 -0.120 0.000 0.316 52 V C -1.217 174.729 176.094 -0.247 0.000 1.104 52 V CA -1.669 60.534 62.300 -0.161 0.000 1.006 52 V CB 2.221 34.000 31.823 -0.072 0.000 1.058 52 V HN 0.062 8.136 8.190 -0.193 0.000 0.440 53 F N 1.549 121.493 119.950 -0.009 0.000 2.507 53 F HA 0.248 4.772 4.527 -0.005 0.000 0.327 53 F C -0.706 175.090 175.800 -0.008 0.000 1.068 53 F CA -1.012 56.984 58.000 -0.006 0.000 0.965 53 F CB 3.255 42.254 39.000 -0.003 0.000 1.192 53 F HN 0.066 8.447 8.300 0.135 0.000 0.476 54 D N 1.275 121.833 120.400 0.263 0.000 2.362 54 D HA -0.161 4.532 4.640 0.090 0.000 0.242 54 D C -0.152 176.204 176.300 0.094 0.000 1.132 54 D CA 1.439 55.516 54.000 0.128 0.000 0.907 54 D CB 0.625 41.486 40.800 0.101 0.000 1.195 54 D HN 0.000 8.597 8.370 0.377 0.000 0.429 55 N N -1.664 117.068 118.700 0.055 0.000 2.741 55 N HA -0.406 4.349 4.740 0.025 0.000 0.251 55 N C -1.399 174.131 175.510 0.034 0.000 1.112 55 N CA 1.238 54.308 53.050 0.033 0.000 0.750 55 N CB -1.009 37.489 38.487 0.019 0.000 1.119 55 N HN 0.359 8.768 8.380 0.047 0.000 0.561 56 T N -6.755 107.830 114.554 0.052 0.000 2.888 56 T HA 0.558 4.931 4.350 0.038 0.000 0.284 56 T C -1.477 173.243 174.700 0.033 0.000 1.017 56 T CA -3.363 58.767 62.100 0.051 0.000 1.022 56 T CB 2.364 71.287 68.868 0.090 0.000 1.013 56 T HN -0.824 7.417 8.240 0.060 0.035 0.465 57 P HA -0.210 4.218 4.420 0.014 0.000 0.218 57 P C 0.378 177.685 177.300 0.012 0.000 1.148 57 P CA 2.222 65.332 63.100 0.017 0.000 0.822 57 P CB -0.073 31.637 31.700 0.017 0.000 0.784 58 A N -2.742 120.087 122.820 0.015 0.000 1.968 58 A HA -0.266 4.048 4.320 -0.010 0.000 0.217 58 A C 0.725 178.300 177.584 -0.016 0.000 1.169 58 A CA 2.780 54.815 52.037 -0.003 0.000 0.638 58 A CB -0.750 18.251 19.000 0.001 0.000 0.812 58 A HN -0.478 7.661 8.150 0.027 0.027 0.446 59 A N -1.790 121.031 122.820 0.002 0.000 1.871 59 A HA -0.169 4.138 4.320 -0.022 0.000 0.211 59 A C 1.728 179.310 177.584 -0.004 0.000 1.207 59 A CA 2.086 54.120 52.037 -0.004 0.000 0.620 59 A CB -0.054 18.956 19.000 0.017 0.000 0.860 59 A HN -0.789 7.241 8.150 0.020 0.131 0.450 60 L N -3.078 118.148 121.223 0.006 0.000 2.079 60 L HA -0.416 3.926 4.340 0.004 0.000 0.210 60 L C 2.287 179.156 176.870 -0.001 0.000 1.081 60 L CA 2.299 57.142 54.840 0.004 0.000 0.752 60 L CB -0.288 41.776 42.059 0.008 0.000 0.896 60 L HN 0.276 8.514 8.230 0.013 0.000 0.433 61 D N -2.301 118.097 120.400 -0.003 0.000 2.123 61 D HA -0.098 4.543 4.640 0.000 0.000 0.200 61 D C 0.698 176.991 176.300 -0.011 0.000 0.976 61 D CA 1.588 55.586 54.000 -0.004 0.000 0.831 61 D CB 0.509 41.308 40.800 -0.002 0.000 0.974 61 D HN -0.563 7.792 8.370 -0.001 0.015 0.469 62 G N -1.025 107.760 108.800 -0.025 0.000 2.623 62 G HA2 -0.356 3.575 3.960 -0.049 0.000 0.281 62 G HA3 -0.356 3.589 3.960 -0.025 0.000 0.281 62 G C -0.263 174.606 174.900 -0.051 0.000 1.087 62 G CA 0.487 45.565 45.100 -0.037 0.000 1.244 62 G HN -0.574 7.622 8.290 -0.027 0.078 0.544 63 T N -0.976 113.517 114.554 -0.102 0.000 3.631 63 T HA 0.070 4.356 4.350 -0.107 0.000 0.264 63 T C -0.336 174.087 174.700 -0.463 0.000 0.974 63 T CA 0.363 62.364 62.100 -0.165 0.000 1.143 63 T CB 1.941 70.780 68.868 -0.048 0.000 1.149 63 T HN -0.434 7.740 8.240 -0.110 0.000 0.410 64 V N 0.310 119.984 119.914 -0.399 0.000 2.439 64 V HA 0.203 3.800 4.120 -0.873 0.000 0.282 64 V C -2.077 173.864 176.094 -0.255 0.000 1.039 64 V CA -1.753 60.261 62.300 -0.477 0.000 0.913 64 V CB 0.612 32.282 31.823 -0.255 0.000 0.983 64 V HN -0.234 7.822 8.190 -0.224 0.000 0.460 65 A N 3.823 126.503 122.820 -0.234 0.000 2.552 65 A HA 0.140 4.396 4.320 -0.107 0.000 0.308 65 A C -1.964 175.560 177.584 -0.100 0.000 1.114 65 A CA -0.524 51.432 52.037 -0.135 0.000 0.610 65 A CB 1.680 20.606 19.000 -0.123 0.000 1.402 65 A HN -0.688 7.397 8.150 -0.302 -0.117 0.563 66 A N -1.260 121.511 122.820 -0.082 0.000 2.520 66 A HA -0.365 3.967 4.320 -0.047 -0.040 0.235 66 A C 1.169 178.718 177.584 -0.058 0.000 1.065 66 A CA 1.366 53.365 52.037 -0.064 0.000 0.764 66 A CB -0.693 18.264 19.000 -0.072 0.000 1.002 66 A HN 0.121 8.217 8.150 -0.089 0.000 0.502 67 G N 3.772 112.542 108.800 -0.049 0.000 2.317 67 G HA2 -0.412 3.514 3.960 -0.057 0.000 0.227 67 G HA3 -0.412 3.527 3.960 -0.035 0.000 0.227 67 G C -0.662 174.240 174.900 0.003 0.000 1.042 67 G CA -0.108 44.969 45.100 -0.038 0.000 0.623 67 G HN 0.612 8.869 8.290 -0.055 0.000 0.509 68 D N 3.577 123.987 120.400 0.017 0.000 2.277 68 D HA 0.241 5.183 4.640 0.136 -0.220 0.249 68 D C -1.418 174.964 176.300 0.138 0.000 1.134 68 D CA 0.598 54.658 54.000 0.100 0.000 0.863 68 D CB 0.567 41.399 40.800 0.053 0.000 1.143 68 D HN -0.603 7.655 8.370 -0.021 0.099 0.458 69 E N 4.565 124.865 120.200 0.166 0.000 2.167 69 E HA 0.238 4.717 4.350 0.216 0.000 0.284 69 E C -1.087 175.623 176.600 0.184 0.000 1.016 69 E CA -1.453 55.057 56.400 0.182 0.000 0.817 69 E CB 2.196 31.991 29.700 0.158 0.000 1.080 69 E HN 0.166 8.528 8.360 0.159 0.093 0.397 70 I N 7.203 127.876 120.570 0.172 0.000 2.575 70 I HA -0.131 4.303 4.170 0.203 -0.143 0.285 70 I C -1.038 175.142 176.117 0.105 0.000 1.085 70 I CA 0.603 61.996 61.300 0.155 0.000 1.403 70 I CB 0.737 38.813 38.000 0.128 0.000 1.409 70 I HN 0.529 8.843 8.210 0.173 0.000 0.557 71 T N 6.490 121.104 114.554 0.100 0.000 3.769 71 T HA 0.258 4.623 4.350 0.024 0.000 0.317 71 T C -1.396 173.298 174.700 -0.010 0.000 0.931 71 T CA -1.076 61.048 62.100 0.040 0.000 1.005 71 T CB 1.003 69.889 68.868 0.031 0.000 1.202 71 T HN 0.899 9.121 8.240 0.143 0.104 0.501 72 G N -1.099 107.719 108.800 0.030 0.000 2.411 72 G HA2 0.241 4.269 3.960 -0.130 0.000 0.295 72 G HA3 0.241 3.964 3.960 -0.395 0.000 0.295 72 G C -2.805 172.190 174.900 0.159 0.000 1.542 72 G CA 0.593 45.647 45.100 -0.078 0.000 0.814 72 G HN -0.832 7.514 8.290 0.093 0.000 0.557 73 V N 1.163 121.146 119.914 0.115 0.000 2.653 73 V HA 0.359 4.843 4.120 0.234 -0.224 0.298 73 V C -0.458 175.716 176.094 0.133 0.000 1.097 73 V CA -1.048 61.349 62.300 0.161 0.000 0.908 73 V CB 3.351 35.226 31.823 0.086 0.000 1.024 73 V HN 0.255 8.330 8.190 -0.017 0.105 0.435 74 N N 7.097 125.901 118.700 0.173 0.000 2.714 74 N HA -0.467 4.342 4.740 0.116 0.000 0.250 74 N C 0.146 175.734 175.510 0.130 0.000 1.117 74 N CA 1.492 54.617 53.050 0.125 0.000 0.719 74 N CB -1.125 37.404 38.487 0.069 0.000 1.081 74 N HN 1.027 9.397 8.380 0.197 0.128 0.557 75 G N -3.939 104.987 108.800 0.211 0.000 2.284 75 G HA2 -0.578 3.448 3.960 0.109 0.000 0.230 75 G HA3 -0.578 3.425 3.960 0.071 0.000 0.230 75 G C -0.592 174.266 174.900 -0.070 0.000 1.021 75 G CA 0.048 45.194 45.100 0.076 0.000 0.619 75 G HN -0.188 8.306 8.290 0.394 0.032 0.510 76 R N 0.700 121.177 120.500 -0.038 0.000 2.801 76 R HA 0.075 4.383 4.340 -0.053 0.000 0.273 76 R C -0.711 175.525 176.300 -0.107 0.000 1.080 76 R CA 0.134 56.201 56.100 -0.055 0.000 1.197 76 R CB 0.700 30.990 30.300 -0.018 0.000 1.109 76 R HN -0.211 7.898 8.270 0.012 0.168 0.535 77 S N 0.423 116.074 115.700 -0.082 0.000 2.475 77 S HA 0.284 4.678 4.470 -0.126 0.000 0.298 77 S C 0.151 174.722 174.600 -0.049 0.000 1.119 77 S CA -0.520 57.628 58.200 -0.086 0.000 1.085 77 S CB 0.877 64.033 63.200 -0.073 0.000 1.028 77 S HN 0.282 8.557 8.310 -0.058 0.000 0.489 78 I N -3.482 117.064 120.570 -0.041 0.000 4.187 78 I HA 0.195 4.353 4.170 -0.020 0.000 0.326 78 I C -0.493 175.610 176.117 -0.023 0.000 1.302 78 I CA -0.276 61.010 61.300 -0.022 0.000 1.196 78 I CB 1.270 39.266 38.000 -0.007 0.000 1.095 78 I HN 0.087 8.266 8.210 -0.052 0.000 0.411 79 K N 2.279 122.664 120.400 -0.025 0.000 1.985 79 K HA -0.348 3.961 4.320 -0.019 0.000 0.234 79 K C 0.046 176.633 176.600 -0.021 0.000 1.140 79 K CA 1.617 57.891 56.287 -0.021 0.000 1.141 79 K CB -1.816 30.673 32.500 -0.019 0.000 1.165 79 K HN -0.122 8.108 8.250 -0.033 0.000 0.301 80 G N 2.839 111.626 108.800 -0.022 0.000 3.302 80 G HA2 -0.184 3.767 3.960 -0.015 0.000 0.216 80 G HA3 -0.184 3.767 3.960 -0.015 0.000 0.216 80 G C -0.528 174.363 174.900 -0.016 0.000 1.008 80 G CA -0.096 44.994 45.100 -0.017 0.000 0.852 80 G HN 0.296 8.555 8.290 -0.026 0.016 0.485 81 K N 1.719 122.108 120.400 -0.019 0.000 2.136 81 K HA 0.048 4.361 4.320 -0.013 0.000 0.237 81 K C -1.082 175.505 176.600 -0.022 0.000 1.048 81 K CA 0.203 56.480 56.287 -0.017 0.000 0.880 81 K CB 0.608 33.099 32.500 -0.016 0.000 1.105 81 K HN -0.120 8.008 8.250 -0.021 0.109 0.507 82 T N -1.778 112.765 114.554 -0.018 0.000 2.912 82 T HA 0.212 4.546 4.350 -0.026 0.000 0.280 82 T C 1.106 175.789 174.700 -0.027 0.000 0.989 82 T CA -1.239 60.848 62.100 -0.022 0.000 0.995 82 T CB 1.509 70.369 68.868 -0.012 0.000 1.077 82 T HN -0.218 8.014 8.240 -0.014 0.000 0.531 83 K N 2.303 122.683 120.400 -0.033 0.000 2.009 83 K HA -0.369 3.923 4.320 -0.047 0.000 0.210 83 K C 2.206 178.796 176.600 -0.015 0.000 1.049 83 K CA 4.589 60.856 56.287 -0.034 0.000 0.929 83 K CB -0.341 32.139 32.500 -0.034 0.000 0.714 83 K HN 0.667 8.897 8.250 -0.032 0.000 0.440 84 V N -0.796 119.112 119.914 -0.009 0.000 2.490 84 V HA -0.307 3.813 4.120 0.001 0.000 0.250 84 V C 1.449 177.543 176.094 -0.001 0.000 1.061 84 V CA 3.195 65.494 62.300 -0.002 0.000 1.064 84 V CB -0.569 31.254 31.823 -0.001 0.000 0.670 84 V HN -0.029 8.155 8.190 -0.011 0.000 0.461 85 E N -1.037 119.160 120.200 -0.005 0.000 2.047 85 E HA -0.245 4.105 4.350 -0.001 0.000 0.191 85 E C 2.606 179.205 176.600 -0.001 0.000 0.987 85 E CA 3.399 59.797 56.400 -0.003 0.000 0.799 85 E CB -0.303 29.393 29.700 -0.006 0.000 0.752 85 E HN 0.158 8.400 8.360 -0.008 0.114 0.449 86 V N 0.289 120.200 119.914 -0.004 0.000 2.343 86 V HA -0.405 3.717 4.120 0.004 0.000 0.247 86 V C 1.840 177.939 176.094 0.009 0.000 1.051 86 V CA 3.845 66.146 62.300 0.001 0.000 1.036 86 V CB -0.759 31.060 31.823 -0.006 0.000 0.654 86 V HN 0.110 8.294 8.190 -0.010 0.000 0.451 87 A N 0.161 122.986 122.820 0.008 0.000 1.865 87 A HA -0.461 3.871 4.320 0.021 0.000 0.217 87 A C 1.768 179.362 177.584 0.016 0.000 1.191 87 A CA 3.571 55.617 52.037 0.015 0.000 0.623 87 A CB -0.716 18.293 19.000 0.015 0.000 0.826 87 A HN 0.280 8.431 8.150 0.002 0.000 0.444 88 K N -1.906 118.500 120.400 0.011 0.000 2.147 88 K HA -0.204 4.308 4.320 0.011 -0.186 0.205 88 K C 2.524 179.131 176.600 0.012 0.000 1.049 88 K CA 2.894 59.187 56.287 0.010 0.000 0.936 88 K CB -0.168 32.336 32.500 0.007 0.000 0.722 88 K HN -0.435 7.820 8.250 0.008 0.000 0.446 89 M N 0.858 120.465 119.600 0.012 0.000 2.065 89 M HA -0.407 4.081 4.480 0.012 0.000 0.259 89 M C 1.318 177.630 176.300 0.020 0.000 1.069 89 M CA 3.959 59.268 55.300 0.014 0.000 1.110 89 M CB -0.031 32.577 32.600 0.014 0.000 1.328 89 M HN -0.487 7.687 8.290 0.011 0.122 0.405 90 I N -3.110 117.475 120.570 0.024 0.000 2.202 90 I HA -0.413 3.777 4.170 0.033 0.000 0.242 90 I C 1.709 177.841 176.117 0.025 0.000 1.091 90 I CA 1.788 63.105 61.300 0.029 0.000 1.368 90 I CB -1.216 36.805 38.000 0.035 0.000 1.058 90 I HN -0.499 7.725 8.210 0.023 0.000 0.410 91 Q N -3.141 116.672 119.800 0.021 0.000 2.181 91 Q HA -0.264 4.087 4.340 0.018 0.000 0.205 91 Q C 2.100 178.109 176.000 0.014 0.000 0.980 91 Q CA 2.059 57.872 55.803 0.017 0.000 0.862 91 Q CB 0.205 28.952 28.738 0.015 0.000 0.905 91 Q HN -0.570 7.713 8.270 0.021 0.000 0.429 92 E N -1.222 118.987 120.200 0.014 0.000 2.046 92 E HA -0.166 4.190 4.350 0.010 0.000 0.190 92 E C 0.474 177.082 176.600 0.013 0.000 0.982 92 E CA 1.611 58.018 56.400 0.012 0.000 0.800 92 E CB 0.789 30.495 29.700 0.011 0.000 0.756 92 E HN -0.453 7.789 8.360 0.015 0.126 0.449 93 V N 0.387 120.312 119.914 0.017 0.000 2.788 93 V HA -0.283 3.847 4.120 0.017 0.000 0.307 93 V C -1.819 174.285 176.094 0.017 0.000 1.069 93 V CA 1.796 64.107 62.300 0.019 0.000 1.173 93 V CB 0.227 32.065 31.823 0.025 0.000 0.925 93 V HN -0.704 7.497 8.190 0.019 0.000 0.492 94 K N 5.064 125.474 120.400 0.016 0.000 2.422 94 K HA 0.149 4.478 4.320 0.014 0.000 0.251 94 K C -0.408 176.201 176.600 0.014 0.000 0.933 94 K CA -1.121 55.175 56.287 0.014 0.000 0.798 94 K CB 1.643 34.150 32.500 0.011 0.000 1.238 94 K HN -0.312 7.947 8.250 0.016 0.000 0.428 95 G N 3.361 112.169 108.800 0.013 0.000 2.475 95 G HA2 -0.237 3.729 3.960 0.011 0.000 0.223 95 G HA3 -0.237 3.730 3.960 0.012 0.000 0.223 95 G C -1.087 173.822 174.900 0.015 0.000 1.201 95 G CA -0.402 44.706 45.100 0.013 0.000 0.962 95 G HN 0.015 8.313 8.290 0.013 0.000 0.586 96 E N 3.654 123.863 120.200 0.015 0.000 2.059 96 E HA -0.098 4.261 4.350 0.015 0.000 0.262 96 E C -0.841 175.771 176.600 0.021 0.000 1.230 96 E CA -0.151 56.259 56.400 0.016 0.000 0.951 96 E CB -1.147 28.561 29.700 0.013 0.000 1.038 96 E HN 0.274 8.642 8.360 0.013 0.000 0.425 97 V N 8.513 128.442 119.914 0.025 0.000 2.406 97 V HA 0.211 4.603 4.120 0.036 -0.250 0.272 97 V C -0.237 175.878 176.094 0.035 0.000 1.043 97 V CA -1.749 60.571 62.300 0.033 0.000 0.915 97 V CB 0.263 32.107 31.823 0.036 0.000 0.988 97 V HN 0.644 8.770 8.190 0.023 0.077 0.466 98 T N 8.765 123.344 114.554 0.041 0.000 2.875 98 T HA 0.627 5.201 4.350 0.005 -0.221 0.284 98 T C -0.357 174.381 174.700 0.064 0.000 0.995 98 T CA -1.251 60.861 62.100 0.021 0.000 1.060 98 T CB 1.399 70.260 68.868 -0.012 0.000 0.967 98 T HN 0.087 8.638 8.240 0.051 -0.280 0.476 99 I N 3.245 123.841 120.570 0.044 0.000 2.468 99 I HA 0.295 4.753 4.170 0.207 -0.164 0.285 99 I C -1.448 174.735 176.117 0.109 0.000 1.039 99 I CA -1.741 59.643 61.300 0.140 0.000 1.074 99 I CB 1.606 39.700 38.000 0.156 0.000 1.228 99 I HN 0.804 9.016 8.210 0.002 0.000 0.436 100 H N 9.353 128.459 119.070 0.061 0.000 3.008 100 H HA 0.262 4.902 4.556 -0.094 -0.140 0.268 100 H C -0.400 174.939 175.328 0.019 0.000 1.323 100 H CA -1.098 54.940 56.048 -0.017 0.000 1.401 100 H CB -1.322 28.422 29.762 -0.030 0.000 1.556 100 H HN 0.182 8.629 8.280 0.489 0.126 0.502 101 Y N 1.607 121.956 120.300 0.081 0.000 2.403 101 Y HA 0.429 5.183 4.550 0.076 -0.158 0.323 101 Y C -1.873 174.059 175.900 0.053 0.000 1.226 101 Y CA -3.149 54.989 58.100 0.063 0.000 1.235 101 Y CB 1.470 39.953 38.460 0.039 0.000 1.248 101 Y HN -0.496 7.672 8.280 -0.187 0.000 0.489 102 N N 1.166 119.987 118.700 0.201 0.000 2.442 102 N HA 0.486 5.447 4.740 -0.004 -0.224 0.274 102 N C -0.794 174.824 175.510 0.180 0.000 1.002 102 N CA -1.162 51.951 53.050 0.105 0.000 0.910 102 N CB 2.642 41.171 38.487 0.069 0.000 1.244 102 N HN 0.454 8.950 8.380 0.267 0.045 0.492 103 K N 5.311 125.812 120.400 0.168 0.000 2.412 103 K HA 0.003 4.559 4.320 0.178 -0.129 0.284 103 K C -0.947 175.699 176.600 0.076 0.000 1.046 103 K CA 1.311 57.688 56.287 0.150 0.000 0.999 103 K CB 0.182 32.767 32.500 0.141 0.000 0.941 103 K HN 0.043 8.356 8.250 0.104 0.000 0.474 104 L N 0.000 121.257 121.223 0.056 0.000 2.949 104 L HA 0.000 4.355 4.340 0.025 0.000 0.249 104 L CA 0.000 54.856 54.840 0.026 0.000 0.813 104 L CB 0.000 42.069 42.059 0.016 0.000 0.961 104 L HN 0.000 8.266 8.230 0.060 0.000 0.502