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 2hlu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQYRIIVDG RVQGVGFRYF VQMEADKRKL AGWVKNRDDG RVEILAEGPE DATA SEQUENCE NALQSFVEAV KNGSPFSKVT DISVTESRSL EGHHRFSIVY S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.456 4.480 -0.040 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 L N 0.463 121.655 121.223 -0.050 0.000 2.503 2 L HA 0.495 4.815 4.340 -0.033 0.000 0.248 2 L C -2.558 174.254 176.870 -0.097 0.000 1.126 2 L CA -0.777 54.034 54.840 -0.048 0.000 0.929 2 L CB 4.470 46.519 42.059 -0.016 0.000 1.544 2 L HN 0.869 9.056 8.230 -0.070 0.000 0.404 3 Q N -2.477 117.271 119.800 -0.087 0.000 2.418 3 Q HA 0.760 5.123 4.340 -0.239 -0.166 0.282 3 Q C -2.097 173.895 176.000 -0.013 0.000 1.044 3 Q CA -1.337 54.387 55.803 -0.132 0.000 0.813 3 Q CB 4.376 33.050 28.738 -0.106 0.000 1.428 3 Q HN 0.101 8.352 8.270 -0.032 0.000 0.402 4 Y N -0.634 119.636 120.300 -0.051 0.000 2.655 4 Y HA 0.880 5.512 4.550 -0.048 -0.110 0.336 4 Y C -2.983 172.869 175.900 -0.080 0.000 1.154 4 Y CA -2.908 55.163 58.100 -0.048 0.000 1.055 4 Y CB 3.045 41.492 38.460 -0.021 0.000 1.295 4 Y HN 1.012 9.193 8.280 -0.165 0.000 0.465 5 R N -0.683 119.935 120.500 0.197 0.000 2.686 5 R HA 0.730 5.294 4.340 0.127 -0.148 0.286 5 R C -2.221 174.073 176.300 -0.010 0.000 0.969 5 R CA -1.525 54.628 56.100 0.090 0.000 0.898 5 R CB 4.432 34.748 30.300 0.026 0.000 1.183 5 R HN 0.676 9.029 8.270 0.138 0.000 0.456 6 I N 3.874 124.426 120.570 -0.030 0.000 2.730 6 I HA 0.781 5.038 4.170 -0.136 -0.168 0.298 6 I C -1.811 174.297 176.117 -0.015 0.000 1.089 6 I CA -1.474 59.760 61.300 -0.110 0.000 1.041 6 I CB 4.719 42.565 38.000 -0.257 0.000 1.235 6 I HN 0.896 9.030 8.210 0.041 0.100 0.423 7 I N 4.157 124.718 120.570 -0.015 0.000 2.608 7 I HA 0.807 5.176 4.170 0.051 -0.168 0.295 7 I C -1.397 174.732 176.117 0.020 0.000 1.049 7 I CA -2.845 58.469 61.300 0.023 0.000 1.063 7 I CB 2.268 40.281 38.000 0.021 0.000 1.248 7 I HN 0.773 8.954 8.210 -0.048 0.000 0.424 8 V N 4.785 124.733 119.914 0.055 0.000 2.925 8 V HA 0.493 4.750 4.120 0.018 -0.126 0.311 8 V C -2.075 174.045 176.094 0.043 0.000 1.104 8 V CA -1.346 60.989 62.300 0.057 0.000 0.954 8 V CB 3.907 35.821 31.823 0.151 0.000 1.022 8 V HN 0.949 9.186 8.190 0.077 0.000 0.427 9 D N 1.916 122.317 120.400 0.001 0.000 2.661 9 D HA 0.387 5.032 4.640 0.009 0.000 0.228 9 D C -1.351 174.921 176.300 -0.046 0.000 1.183 9 D CA -1.948 52.047 54.000 -0.009 0.000 0.844 9 D CB 3.777 44.573 40.800 -0.007 0.000 1.555 9 D HN 0.543 8.901 8.370 -0.020 0.000 0.453 10 G N 0.941 109.714 108.800 -0.044 0.000 2.278 10 G HA2 -0.199 3.731 3.960 -0.050 0.000 0.265 10 G HA3 -0.199 3.880 3.960 -0.097 -0.178 0.265 10 G C -1.868 172.998 174.900 -0.057 0.000 1.329 10 G CA 0.041 45.102 45.100 -0.065 0.000 1.017 10 G HN -0.108 8.169 8.290 -0.022 0.000 0.472 11 R N 3.121 123.578 120.500 -0.072 0.000 2.609 11 R HA 0.051 4.377 4.340 -0.024 0.000 0.271 11 R C -0.385 175.856 176.300 -0.097 0.000 1.403 11 R CA -1.554 54.514 56.100 -0.054 0.000 1.138 11 R CB -1.502 28.774 30.300 -0.041 0.000 1.142 11 R HN -0.002 8.213 8.270 -0.092 0.000 0.559 12 V N -1.180 118.699 119.914 -0.059 0.000 3.166 12 V HA 0.326 4.332 4.120 -0.189 0.000 0.332 12 V C -1.617 174.573 176.094 0.160 0.000 1.434 12 V CA -1.786 60.480 62.300 -0.057 0.000 1.121 12 V CB 0.945 32.690 31.823 -0.130 0.000 1.062 12 V HN -0.220 7.938 8.190 -0.015 0.022 0.489 13 Q N -1.831 118.040 119.800 0.118 0.000 2.456 13 Q HA 0.185 4.644 4.340 0.198 0.000 0.283 13 Q C -0.236 175.829 176.000 0.109 0.000 1.084 13 Q CA -0.646 55.243 55.803 0.144 0.000 0.801 13 Q CB 2.728 31.537 28.738 0.118 0.000 1.434 13 Q HN -0.422 7.887 8.270 0.066 0.000 0.419 14 G N -0.398 108.472 108.800 0.116 0.000 2.225 14 G HA2 -0.222 3.787 3.960 0.082 0.000 0.267 14 G HA3 -0.222 3.773 3.960 0.058 0.000 0.267 14 G C -0.487 174.457 174.900 0.074 0.000 1.024 14 G CA 1.395 46.544 45.100 0.082 0.000 0.784 14 G HN 0.356 8.730 8.290 0.139 0.000 0.507 15 V N -6.899 113.089 119.914 0.125 0.000 3.440 15 V HA 0.209 4.354 4.120 0.042 0.000 0.301 15 V C -0.429 175.804 176.094 0.231 0.000 1.555 15 V CA -0.885 61.495 62.300 0.134 0.000 1.095 15 V CB 0.220 32.132 31.823 0.148 0.000 0.936 15 V HN -0.238 8.023 8.190 0.174 0.033 0.452 16 G N -0.637 108.334 108.800 0.284 0.000 2.153 16 G HA2 -0.291 3.985 3.960 0.526 0.000 0.252 16 G HA3 -0.291 3.892 3.960 0.371 0.000 0.252 16 G C 0.004 175.219 174.900 0.525 0.000 0.994 16 G CA 0.874 46.233 45.100 0.432 0.000 0.698 16 G HN -0.194 8.242 8.290 0.244 0.000 0.521 17 F N 0.703 120.813 119.950 0.267 0.000 2.161 17 F HA -0.228 4.479 4.527 0.300 0.000 0.300 17 F C 0.920 176.883 175.800 0.272 0.000 1.089 17 F CA 1.417 59.569 58.000 0.253 0.000 1.282 17 F CB 0.092 39.180 39.000 0.146 0.000 1.010 17 F HN -0.175 8.375 8.300 0.485 0.042 0.485 18 R N -2.161 118.348 120.500 0.016 0.000 2.120 18 R HA -0.410 3.733 4.340 -0.329 0.000 0.234 18 R C 2.530 178.733 176.300 -0.161 0.000 1.123 18 R CA 3.778 59.753 56.100 -0.208 0.000 0.975 18 R CB -0.639 29.513 30.300 -0.248 0.000 0.866 18 R HN 0.237 8.606 8.270 0.166 0.000 0.446 19 Y N -0.755 119.630 120.300 0.142 0.000 2.263 19 Y HA -0.308 4.320 4.550 0.130 0.000 0.292 19 Y C 1.966 177.975 175.900 0.181 0.000 1.130 19 Y CA 3.030 61.225 58.100 0.157 0.000 1.179 19 Y CB -0.436 38.126 38.460 0.169 0.000 0.998 19 Y HN -0.499 7.786 8.280 0.197 0.114 0.532 20 F N 1.280 121.373 119.950 0.239 0.000 2.069 20 F HA -0.437 4.219 4.527 0.215 0.000 0.298 20 F C 1.330 177.191 175.800 0.101 0.000 1.113 20 F CA 4.189 62.307 58.000 0.197 0.000 1.214 20 F CB -0.036 39.149 39.000 0.309 0.000 0.978 20 F HN -0.310 8.244 8.300 0.555 0.079 0.474 21 V N -1.011 118.942 119.914 0.065 0.000 2.332 21 V HA -0.696 3.513 4.120 0.149 0.000 0.248 21 V C 1.809 177.969 176.094 0.111 0.000 1.055 21 V CA 4.438 66.766 62.300 0.047 0.000 1.038 21 V CB -0.336 31.379 31.823 -0.180 0.000 0.651 21 V HN 0.479 8.657 8.190 -0.019 0.000 0.450 22 Q N -0.389 119.492 119.800 0.135 0.000 2.061 22 Q HA -0.365 4.225 4.340 0.417 0.000 0.204 22 Q C 2.358 178.352 176.000 -0.010 0.000 0.984 22 Q CA 3.085 59.001 55.803 0.189 0.000 0.846 22 Q CB -0.297 28.560 28.738 0.198 0.000 0.902 22 Q HN -0.149 8.011 8.270 0.107 0.174 0.421 23 M N -1.098 118.482 119.600 -0.033 0.000 2.254 23 M HA -0.314 4.125 4.480 -0.069 0.000 0.265 23 M C 2.360 178.521 176.300 -0.232 0.000 1.066 23 M CA 4.028 59.266 55.300 -0.103 0.000 1.123 23 M CB -0.022 32.542 32.600 -0.060 0.000 1.388 23 M HN 0.038 8.344 8.290 0.026 0.000 0.425 24 E N -0.933 119.090 120.200 -0.295 0.000 2.274 24 E HA -0.239 3.939 4.350 -0.287 0.000 0.194 24 E C 2.330 178.595 176.600 -0.560 0.000 0.996 24 E CA 2.648 58.872 56.400 -0.294 0.000 0.840 24 E CB -0.581 29.026 29.700 -0.155 0.000 0.772 24 E HN 0.102 8.230 8.360 -0.270 0.070 0.491 25 A N 0.414 122.673 122.820 -0.936 0.000 1.874 25 A HA -0.278 2.842 4.320 -2.000 0.000 0.214 25 A C 1.442 178.571 177.584 -0.759 0.000 1.189 25 A CA 3.389 54.526 52.037 -1.500 0.000 0.615 25 A CB -0.682 16.914 19.000 -2.340 0.000 0.830 25 A HN 0.268 7.923 8.150 -0.641 0.110 0.443 26 D N -0.875 119.253 120.400 -0.453 0.000 2.144 26 D HA -0.250 4.273 4.640 -0.194 0.000 0.199 26 D C 2.574 178.752 176.300 -0.204 0.000 0.984 26 D CA 3.187 57.048 54.000 -0.231 0.000 0.834 26 D CB 0.229 40.963 40.800 -0.110 0.000 0.955 26 D HN -0.045 8.071 8.370 -0.423 0.000 0.465 27 K N -1.181 119.086 120.400 -0.222 0.000 2.574 27 K HA -0.119 4.128 4.320 -0.123 0.000 0.193 27 K C 1.117 177.616 176.600 -0.170 0.000 1.035 27 K CA 1.619 57.808 56.287 -0.165 0.000 0.982 27 K CB -0.479 31.936 32.500 -0.142 0.000 0.795 27 K HN 0.039 8.135 8.250 -0.255 0.000 0.491 28 R N -3.045 117.313 120.500 -0.237 0.000 2.535 28 R HA 0.156 4.409 4.340 -0.145 0.000 0.323 28 R C -1.553 174.630 176.300 -0.195 0.000 0.979 28 R CA -0.860 55.116 56.100 -0.208 0.000 1.120 28 R CB 0.808 30.957 30.300 -0.253 0.000 1.306 28 R HN -0.566 7.320 8.270 -0.321 0.192 0.540 29 K N -3.528 116.759 120.400 -0.188 0.000 3.003 29 K HA -0.406 3.837 4.320 -0.128 0.000 0.257 29 K C -0.195 176.313 176.600 -0.154 0.000 0.958 29 K CA 0.663 56.867 56.287 -0.138 0.000 0.707 29 K CB -3.054 29.401 32.500 -0.076 0.000 1.279 29 K HN -0.031 7.962 8.250 -0.196 0.140 0.479 30 L N -2.611 118.446 121.223 -0.277 0.000 2.474 30 L HA -0.259 3.969 4.340 -0.186 0.000 0.259 30 L C -0.255 176.570 176.870 -0.075 0.000 1.232 30 L CA 0.447 55.128 54.840 -0.265 0.000 0.821 30 L CB 0.619 42.357 42.059 -0.535 0.000 1.108 30 L HN -0.414 7.567 8.230 -0.398 0.010 0.495 31 A N -2.393 120.453 122.820 0.043 0.000 2.435 31 A HA 0.761 5.333 4.320 0.259 -0.096 0.304 31 A C -1.843 175.847 177.584 0.177 0.000 1.064 31 A CA -1.346 50.791 52.037 0.166 0.000 0.727 31 A CB 3.571 22.617 19.000 0.078 0.000 1.284 31 A HN 0.009 8.140 8.150 -0.032 0.000 0.415 32 G N -0.170 108.655 108.800 0.042 0.000 2.260 32 G HA2 -0.010 3.650 3.960 -0.500 0.000 0.250 32 G HA3 -0.010 4.022 3.960 -0.183 -0.182 0.250 32 G C -3.029 171.458 174.900 -0.689 0.000 1.340 32 G CA 0.302 45.213 45.100 -0.314 0.000 1.056 32 G HN 0.221 8.547 8.290 0.059 0.000 0.471 33 W N -3.402 117.394 121.300 -0.839 0.000 3.047 33 W HA 0.942 5.002 4.660 -1.316 -0.190 0.341 33 W C -2.837 173.292 176.519 -0.650 0.000 1.225 33 W CA -2.212 54.576 57.345 -0.928 0.000 1.150 33 W CB 2.794 31.990 29.460 -0.441 0.000 1.470 33 W HN 0.725 8.381 8.180 -0.699 0.105 0.578 34 V N 0.986 120.850 119.914 -0.084 0.000 2.735 34 V HA 0.904 5.327 4.120 0.243 -0.157 0.310 34 V C -2.248 173.777 176.094 -0.114 0.000 1.061 34 V CA -3.051 59.302 62.300 0.090 0.000 0.913 34 V CB 3.795 35.697 31.823 0.132 0.000 1.005 34 V HN 0.520 8.567 8.190 -0.239 0.000 0.428 35 K N 4.466 124.799 120.400 -0.111 0.000 2.532 35 K HA 0.627 4.736 4.320 -0.556 -0.122 0.265 35 K C -2.110 174.402 176.600 -0.146 0.000 0.948 35 K CA -1.800 54.300 56.287 -0.312 0.000 0.842 35 K CB 3.630 35.889 32.500 -0.403 0.000 1.392 35 K HN 0.904 9.170 8.250 0.026 0.000 0.436 36 N N 1.568 120.187 118.700 -0.135 0.000 2.482 36 N HA -0.101 4.676 4.740 0.061 0.000 0.260 36 N C -0.322 175.208 175.510 0.032 0.000 1.236 36 N CA 0.950 54.022 53.050 0.037 0.000 0.938 36 N CB 1.083 39.668 38.487 0.162 0.000 1.128 36 N HN 0.273 8.471 8.380 -0.304 0.000 0.448 37 R N 1.406 121.938 120.500 0.053 0.000 2.514 37 R HA 0.258 4.615 4.340 0.028 0.000 0.301 37 R C -0.018 176.311 176.300 0.048 0.000 0.962 37 R CA -1.237 54.889 56.100 0.042 0.000 0.882 37 R CB 2.682 33.007 30.300 0.041 0.000 1.143 37 R HN 0.202 8.513 8.270 0.068 0.000 0.452 38 D N 5.131 125.555 120.400 0.040 0.000 2.221 38 D HA -0.301 4.364 4.640 0.042 0.000 0.204 38 D C 0.718 177.036 176.300 0.029 0.000 0.982 38 D CA 2.574 56.595 54.000 0.035 0.000 0.857 38 D CB 0.087 40.901 40.800 0.025 0.000 0.934 38 D HN 0.610 8.999 8.370 0.033 0.000 0.475 39 D N -4.096 116.321 120.400 0.028 0.000 2.182 39 D HA -0.234 4.417 4.640 0.020 0.000 0.201 39 D C 0.372 176.688 176.300 0.027 0.000 0.986 39 D CA 0.819 54.834 54.000 0.024 0.000 0.847 39 D CB 0.271 41.085 40.800 0.024 0.000 0.942 39 D HN -0.110 8.248 8.370 0.028 0.028 0.467 40 G N -3.352 105.469 108.800 0.035 0.000 2.296 40 G HA2 -0.321 3.665 3.960 0.043 0.000 0.188 40 G HA3 -0.321 3.657 3.960 0.029 0.000 0.188 40 G C -0.348 174.579 174.900 0.045 0.000 1.000 40 G CA -0.449 44.674 45.100 0.038 0.000 0.672 40 G HN -0.202 7.955 8.290 0.040 0.157 0.483 41 R N -0.752 119.776 120.500 0.046 0.000 2.574 41 R HA 0.325 4.771 4.340 0.053 -0.074 0.266 41 R C -1.010 175.337 176.300 0.080 0.000 1.157 41 R CA -0.958 55.175 56.100 0.055 0.000 1.187 41 R CB 1.067 31.395 30.300 0.045 0.000 1.179 41 R HN -0.534 7.761 8.270 0.041 0.000 0.600 42 V N -3.443 116.534 119.914 0.104 0.000 2.914 42 V HA 0.421 4.701 4.120 0.099 -0.101 0.314 42 V C -1.913 174.250 176.094 0.114 0.000 1.084 42 V CA -1.464 60.913 62.300 0.128 0.000 0.963 42 V CB 4.089 36.050 31.823 0.230 0.000 1.025 42 V HN 0.342 8.590 8.190 0.098 0.000 0.432 43 E N 3.525 123.789 120.200 0.107 0.000 2.293 43 E HA 0.902 5.495 4.350 0.109 -0.178 0.270 43 E C -1.812 174.886 176.600 0.164 0.000 0.879 43 E CA -2.352 54.126 56.400 0.130 0.000 0.756 43 E CB 4.246 34.038 29.700 0.154 0.000 1.208 43 E HN 0.814 9.225 8.360 0.085 0.000 0.428 44 I N 2.225 122.890 120.570 0.157 0.000 2.646 44 I HA 0.744 5.215 4.170 0.273 -0.137 0.299 44 I C -2.047 174.163 176.117 0.155 0.000 1.036 44 I CA -2.815 58.608 61.300 0.205 0.000 1.074 44 I CB 2.773 40.859 38.000 0.144 0.000 1.258 44 I HN 0.972 9.149 8.210 0.118 0.104 0.430 45 L N 4.034 125.280 121.223 0.039 0.000 2.505 45 L HA 0.677 5.198 4.340 0.030 -0.163 0.266 45 L C -2.751 174.053 176.870 -0.111 0.000 0.954 45 L CA -1.064 53.654 54.840 -0.204 0.000 0.852 45 L CB 3.765 45.294 42.059 -0.884 0.000 1.282 45 L HN 0.743 9.035 8.230 0.104 0.000 0.403 46 A N 3.936 126.728 122.820 -0.046 0.000 2.566 46 A HA 1.014 5.542 4.320 0.057 -0.174 0.292 46 A C -2.848 174.557 177.584 -0.299 0.000 1.112 46 A CA -1.418 50.571 52.037 -0.079 0.000 0.707 46 A CB 4.567 23.575 19.000 0.013 0.000 1.302 46 A HN 0.803 8.935 8.150 -0.030 0.000 0.409 47 E N -0.047 120.017 120.200 -0.227 0.000 2.331 47 E HA 0.909 5.282 4.350 -0.243 -0.169 0.275 47 E C -1.196 175.302 176.600 -0.171 0.000 0.895 47 E CA -2.284 53.992 56.400 -0.206 0.000 0.753 47 E CB 3.979 33.587 29.700 -0.153 0.000 1.216 47 E HN 0.390 8.672 8.360 -0.131 0.000 0.434 48 G N 1.886 110.594 108.800 -0.155 0.000 2.333 48 G HA2 0.091 3.998 3.960 -0.089 0.000 0.288 48 G HA3 0.091 3.968 3.960 -0.139 0.000 0.288 48 G C -3.825 171.018 174.900 -0.095 0.000 1.286 48 G CA 0.310 45.339 45.100 -0.119 0.000 0.865 48 G HN 0.337 8.535 8.290 -0.153 0.000 0.506 49 P HA 0.167 4.563 4.420 -0.040 0.000 0.262 49 P C -0.201 177.074 177.300 -0.042 0.000 1.182 49 P CA -0.425 62.645 63.100 -0.050 0.000 0.761 49 P CB 0.411 32.085 31.700 -0.043 0.000 0.795 50 E N 5.438 125.625 120.200 -0.022 0.000 2.204 50 E HA -0.400 3.949 4.350 -0.002 0.000 0.194 50 E C 1.854 178.468 176.600 0.025 0.000 0.989 50 E CA 3.997 60.399 56.400 0.003 0.000 0.824 50 E CB -0.545 29.163 29.700 0.013 0.000 0.756 50 E HN 0.631 8.979 8.360 -0.020 0.000 0.477 51 N N -0.220 118.488 118.700 0.013 0.000 2.142 51 N HA -0.200 4.559 4.740 0.032 0.000 0.186 51 N C 1.685 177.210 175.510 0.026 0.000 1.023 51 N CA 2.843 55.906 53.050 0.021 0.000 0.852 51 N CB -0.560 37.932 38.487 0.008 0.000 0.998 51 N HN 0.228 8.588 8.380 0.000 0.020 0.424 52 A N 0.125 122.946 122.820 0.002 0.000 1.930 52 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 52 A C 2.314 179.920 177.584 0.038 0.000 1.175 52 A CA 2.701 54.731 52.037 -0.011 0.000 0.627 52 A CB -0.759 18.201 19.000 -0.066 0.000 0.815 52 A HN -0.631 7.431 8.150 -0.014 0.081 0.443 53 L N -1.661 119.584 121.223 0.038 0.000 2.017 53 L HA -0.494 3.937 4.340 0.152 0.000 0.208 53 L C 2.458 179.513 176.870 0.307 0.000 1.073 53 L CA 3.322 58.237 54.840 0.125 0.000 0.745 53 L CB -0.368 41.668 42.059 -0.038 0.000 0.894 53 L HN 0.359 8.585 8.230 -0.006 0.000 0.432 54 Q N -1.112 118.806 119.800 0.198 0.000 2.096 54 Q HA -0.428 4.022 4.340 0.183 0.000 0.204 54 Q C 2.766 178.851 176.000 0.142 0.000 0.982 54 Q CA 3.553 59.452 55.803 0.161 0.000 0.850 54 Q CB -0.180 28.615 28.738 0.095 0.000 0.901 54 Q HN 0.077 8.426 8.270 0.132 0.000 0.422 55 S N 0.854 116.631 115.700 0.128 0.000 2.382 55 S HA -0.250 4.425 4.470 0.092 -0.150 0.228 55 S C 1.813 176.531 174.600 0.195 0.000 1.027 55 S CA 3.869 62.140 58.200 0.119 0.000 0.991 55 S CB -0.182 63.062 63.200 0.075 0.000 0.823 55 S HN -0.066 8.309 8.310 0.108 0.000 0.469 56 F N 3.786 123.762 119.950 0.043 0.000 2.234 56 F HA -0.156 4.372 4.527 0.002 0.000 0.299 56 F C 1.139 177.010 175.800 0.119 0.000 1.087 56 F CA 1.861 59.892 58.000 0.052 0.000 1.340 56 F CB -0.239 38.771 39.000 0.016 0.000 1.031 56 F HN -0.046 8.356 8.300 0.326 0.093 0.500 57 V N 0.606 120.585 119.914 0.108 0.000 2.343 57 V HA -0.619 3.374 4.120 -0.212 0.000 0.247 57 V C 1.828 177.914 176.094 -0.014 0.000 1.051 57 V CA 5.111 67.372 62.300 -0.065 0.000 1.036 57 V CB -0.642 31.134 31.823 -0.079 0.000 0.654 57 V HN 0.287 8.541 8.190 0.248 0.085 0.451 58 E N -0.552 119.678 120.200 0.050 0.000 2.110 58 E HA -0.430 3.941 4.350 0.035 0.000 0.193 58 E C 2.425 179.083 176.600 0.098 0.000 0.988 58 E CA 3.147 59.583 56.400 0.059 0.000 0.804 58 E CB -0.370 29.368 29.700 0.064 0.000 0.745 58 E HN -0.211 8.129 8.360 0.079 0.068 0.458 59 A N -0.283 122.622 122.820 0.142 0.000 1.855 59 A HA -0.300 4.182 4.320 0.270 0.000 0.215 59 A C 2.097 179.856 177.584 0.291 0.000 1.191 59 A CA 2.977 55.157 52.037 0.238 0.000 0.613 59 A CB -0.313 18.838 19.000 0.252 0.000 0.829 59 A HN -0.217 7.951 8.150 0.147 0.069 0.442 60 V N -0.960 119.020 119.914 0.111 0.000 2.295 60 V HA -0.542 3.825 4.120 0.412 0.000 0.246 60 V C 2.253 178.458 176.094 0.184 0.000 1.049 60 V CA 4.812 67.209 62.300 0.161 0.000 1.024 60 V CB 0.006 31.726 31.823 -0.171 0.000 0.648 60 V HN 0.104 8.161 8.190 -0.043 0.108 0.447 61 K N -1.951 118.481 120.400 0.054 0.000 2.283 61 K HA -0.363 3.949 4.320 -0.013 0.000 0.202 61 K C 1.071 177.661 176.600 -0.016 0.000 1.048 61 K CA 2.810 59.098 56.287 0.001 0.000 0.948 61 K CB -0.702 31.784 32.500 -0.024 0.000 0.742 61 K HN 0.391 8.545 8.250 0.018 0.107 0.458 62 N N -0.999 117.717 118.700 0.026 0.000 2.309 62 N HA -0.204 4.509 4.740 -0.045 0.000 0.182 62 N C 0.514 175.941 175.510 -0.139 0.000 1.018 62 N CA 1.641 54.677 53.050 -0.024 0.000 0.876 62 N CB 0.937 39.449 38.487 0.041 0.000 0.972 62 N HN -0.774 7.628 8.380 0.094 0.034 0.434 63 G N -1.804 106.895 108.800 -0.168 0.000 2.796 63 G HA2 -0.364 3.027 3.960 -0.949 0.000 0.226 63 G HA3 -0.364 3.247 3.960 -0.582 0.000 0.226 63 G C -0.963 173.646 174.900 -0.485 0.000 1.381 63 G CA -0.610 44.196 45.100 -0.490 0.000 0.867 63 G HN -0.326 7.824 8.290 0.024 0.154 0.552 64 S N 2.077 117.382 115.700 -0.659 0.000 2.576 64 S HA 0.034 2.830 4.470 -2.791 0.000 0.272 64 S C 0.194 174.378 174.600 -0.694 0.000 1.352 64 S CA -0.583 56.896 58.200 -1.202 0.000 1.021 64 S CB -0.598 62.310 63.200 -0.486 0.000 0.887 64 S HN -0.315 7.719 8.310 -0.461 0.000 0.542 65 P HA -0.237 3.965 4.420 -0.363 0.000 0.217 65 P C -0.106 176.920 177.300 -0.456 0.000 1.148 65 P CA 2.396 65.171 63.100 -0.542 0.000 0.834 65 P CB -0.087 31.241 31.700 -0.620 0.000 0.783 66 F N -5.005 114.862 119.950 -0.139 0.000 2.325 66 F HA -0.008 4.481 4.527 -0.062 0.000 0.299 66 F C 0.559 176.293 175.800 -0.110 0.000 1.090 66 F CA 0.735 58.683 58.000 -0.086 0.000 1.392 66 F CB -0.420 38.557 39.000 -0.037 0.000 1.053 66 F HN 0.035 7.821 8.300 -0.833 0.015 0.521 67 S N -1.248 114.429 115.700 -0.037 0.000 2.641 67 S HA 0.033 4.531 4.470 -0.068 -0.068 0.261 67 S C -1.047 173.454 174.600 -0.166 0.000 1.257 67 S CA 0.312 58.428 58.200 -0.140 0.000 0.983 67 S CB 1.375 64.360 63.200 -0.359 0.000 0.990 67 S HN -0.505 7.550 8.310 -0.146 0.167 0.572 68 K N -3.310 116.981 120.400 -0.182 0.000 2.637 68 K HA 0.306 4.514 4.320 -0.186 0.000 0.248 68 K C -1.133 175.348 176.600 -0.199 0.000 0.971 68 K CA -1.487 54.698 56.287 -0.170 0.000 0.858 68 K CB 2.080 34.517 32.500 -0.104 0.000 1.170 68 K HN 0.281 8.307 8.250 -0.197 0.106 0.443 69 V N 7.655 127.430 119.914 -0.232 0.000 2.655 69 V HA -0.141 3.999 4.120 -0.200 -0.140 0.300 69 V C 0.631 176.657 176.094 -0.115 0.000 1.044 69 V CA 1.056 63.243 62.300 -0.189 0.000 1.095 69 V CB 0.380 32.092 31.823 -0.184 0.000 0.952 69 V HN 0.762 8.813 8.190 -0.232 0.000 0.485 70 T N 4.823 119.325 114.554 -0.086 0.000 2.959 70 T HA 0.188 4.503 4.350 -0.059 0.000 0.254 70 T C -0.561 174.111 174.700 -0.047 0.000 1.003 70 T CA -0.377 61.687 62.100 -0.060 0.000 0.950 70 T CB 1.681 70.520 68.868 -0.049 0.000 1.090 70 T HN 0.802 8.875 8.240 -0.086 0.116 0.503 71 D N 0.823 121.195 120.400 -0.046 0.000 2.654 71 D HA 0.177 4.795 4.640 -0.037 0.000 0.231 71 D C -2.734 173.545 176.300 -0.036 0.000 1.239 71 D CA 0.299 54.277 54.000 -0.036 0.000 0.790 71 D CB 3.568 44.352 40.800 -0.026 0.000 1.480 71 D HN -0.576 7.761 8.370 -0.054 0.000 0.442 72 I N 0.889 121.437 120.570 -0.036 0.000 2.841 72 I HA 0.706 5.025 4.170 -0.028 -0.166 0.298 72 I C -2.349 173.740 176.117 -0.046 0.000 1.304 72 I CA -1.351 59.925 61.300 -0.040 0.000 1.019 72 I CB 3.536 41.505 38.000 -0.050 0.000 1.282 72 I HN 0.139 8.327 8.210 -0.036 0.000 0.432 73 S N 6.223 121.892 115.700 -0.052 0.000 2.541 73 S HA 0.403 4.842 4.470 -0.053 0.000 0.280 73 S C -2.315 172.233 174.600 -0.087 0.000 1.112 73 S CA -0.706 57.461 58.200 -0.054 0.000 0.925 73 S CB 2.569 65.750 63.200 -0.031 0.000 1.067 73 S HN 0.720 9.001 8.310 -0.049 0.000 0.479 74 V N 3.360 123.217 119.914 -0.095 0.000 2.841 74 V HA 0.658 4.814 4.120 -0.179 -0.143 0.310 74 V C -0.974 175.073 176.094 -0.078 0.000 1.090 74 V CA -1.383 60.833 62.300 -0.141 0.000 0.930 74 V CB 4.297 36.003 31.823 -0.196 0.000 1.014 74 V HN 0.406 8.552 8.190 -0.072 0.000 0.425 75 T N 6.880 121.399 114.554 -0.059 0.000 2.949 75 T HA 0.362 4.704 4.350 -0.012 0.000 0.300 75 T C -1.436 173.282 174.700 0.030 0.000 0.988 75 T CA -0.747 61.346 62.100 -0.011 0.000 0.993 75 T CB 1.775 70.642 68.868 -0.000 0.000 0.984 75 T HN 0.769 8.960 8.240 -0.081 0.000 0.442 76 E N 5.769 125.996 120.200 0.045 0.000 2.392 76 E HA 0.018 4.579 4.350 0.163 -0.112 0.259 76 E C -0.815 175.816 176.600 0.051 0.000 1.108 76 E CA -0.411 56.040 56.400 0.086 0.000 0.916 76 E CB 0.913 30.657 29.700 0.074 0.000 0.989 76 E HN 0.344 8.718 8.360 0.024 0.000 0.432 77 S N 0.247 115.973 115.700 0.044 0.000 2.588 77 S HA 0.269 4.744 4.470 0.009 0.000 0.275 77 S C -1.844 172.754 174.600 -0.003 0.000 1.130 77 S CA -0.767 57.439 58.200 0.010 0.000 0.855 77 S CB 2.633 65.829 63.200 -0.008 0.000 1.116 77 S HN 0.386 8.639 8.310 0.060 0.093 0.472 78 R N 0.352 120.846 120.500 -0.010 0.000 2.635 78 R HA 0.178 4.508 4.340 -0.018 0.000 0.393 78 R C -0.600 175.691 176.300 -0.016 0.000 1.070 78 R CA -0.446 55.647 56.100 -0.012 0.000 1.118 78 R CB 1.124 31.422 30.300 -0.004 0.000 1.341 78 R HN 0.478 8.743 8.270 -0.008 0.000 0.628 79 S N 0.841 116.526 115.700 -0.025 0.000 2.235 79 S HA 0.205 4.666 4.470 -0.014 0.000 0.152 79 S C -1.146 173.431 174.600 -0.038 0.000 1.649 79 S CA -0.102 58.085 58.200 -0.023 0.000 1.277 79 S CB 0.483 63.673 63.200 -0.017 0.000 1.299 79 S HN 0.173 8.830 8.310 -0.034 -0.368 0.388 80 L N 1.482 122.683 121.223 -0.037 0.000 2.554 80 L HA -0.247 4.146 4.340 -0.078 -0.101 0.293 80 L C 0.918 177.750 176.870 -0.063 0.000 1.252 80 L CA 0.885 55.693 54.840 -0.054 0.000 0.862 80 L CB 0.136 42.176 42.059 -0.030 0.000 1.113 80 L HN -0.065 8.150 8.230 -0.026 0.000 0.510 81 E N 1.274 121.401 120.200 -0.122 0.000 2.152 81 E HA -0.101 4.149 4.350 -0.166 0.000 0.192 81 E C 1.848 178.496 176.600 0.080 0.000 0.983 81 E CA 0.783 57.082 56.400 -0.169 0.000 0.818 81 E CB 0.432 29.841 29.700 -0.486 0.000 0.758 81 E HN 0.590 9.178 8.360 -0.134 -0.308 0.467 82 G N -0.585 108.253 108.800 0.064 0.000 2.187 82 G HA2 -0.421 3.580 3.960 0.069 0.000 0.261 82 G HA3 -0.421 3.602 3.960 0.106 0.000 0.261 82 G C -0.585 174.436 174.900 0.202 0.000 1.000 82 G CA 0.965 46.133 45.100 0.114 0.000 0.718 82 G HN -0.014 8.758 8.290 -0.006 -0.486 0.519 83 H N -1.627 117.432 119.070 -0.018 0.000 2.660 83 H HA -0.128 4.413 4.556 -0.024 0.000 0.374 83 H C -0.186 175.142 175.328 0.001 0.000 1.291 83 H CA 0.630 56.651 56.048 -0.045 0.000 1.437 83 H CB 1.260 30.956 29.762 -0.109 0.000 1.509 83 H HN -0.593 7.777 8.280 0.216 0.040 0.614 84 H N -4.543 114.575 119.070 0.081 0.000 3.233 84 H HA 0.170 4.749 4.556 0.038 0.000 0.263 84 H C -1.432 173.924 175.328 0.047 0.000 1.168 84 H CA -0.448 55.624 56.048 0.039 0.000 1.159 84 H CB 0.435 30.198 29.762 0.003 0.000 1.593 84 H HN 0.339 8.319 8.280 -0.499 0.000 0.580 85 R N -4.339 116.067 120.500 -0.157 0.000 2.781 85 R HA 0.126 4.499 4.340 0.055 0.000 0.269 85 R C -2.347 173.996 176.300 0.072 0.000 1.025 85 R CA -1.880 54.203 56.100 -0.028 0.000 0.914 85 R CB 2.570 32.817 30.300 -0.087 0.000 1.236 85 R HN -0.883 7.268 8.270 -0.198 0.000 0.465 86 F N 0.589 120.509 119.950 -0.050 0.000 2.399 86 F HA 0.748 5.548 4.527 -0.004 -0.275 0.328 86 F C -0.736 175.073 175.800 0.014 0.000 1.084 86 F CA -0.900 57.085 58.000 -0.024 0.000 1.053 86 F CB 2.542 41.496 39.000 -0.076 0.000 1.209 86 F HN 0.271 8.688 8.300 0.195 0.000 0.502 87 S N 2.028 117.507 115.700 -0.369 0.000 2.588 87 S HA 0.283 4.774 4.470 -0.055 -0.054 0.275 87 S C -2.058 172.400 174.600 -0.237 0.000 1.130 87 S CA -1.281 56.812 58.200 -0.179 0.000 0.855 87 S CB 3.141 66.280 63.200 -0.102 0.000 1.116 87 S HN 0.527 8.288 8.310 -0.915 0.000 0.472 88 I N 2.020 122.497 120.570 -0.155 0.000 2.359 88 I HA 0.528 4.695 4.170 -0.295 -0.174 0.294 88 I C -0.427 175.496 176.117 -0.323 0.000 0.987 88 I CA -0.985 60.162 61.300 -0.255 0.000 1.225 88 I CB 1.204 39.067 38.000 -0.227 0.000 1.366 88 I HN 0.346 8.501 8.210 -0.091 0.000 0.466 89 V N 6.088 125.672 119.914 -0.550 0.000 3.102 89 V HA 0.259 4.183 4.120 -0.327 0.000 0.312 89 V C -1.521 174.067 176.094 -0.843 0.000 1.135 89 V CA -1.320 60.652 62.300 -0.546 0.000 1.022 89 V CB 3.929 35.375 31.823 -0.630 0.000 1.056 89 V HN 0.559 8.387 8.190 -0.603 0.000 0.436 90 Y N -0.839 119.329 120.300 -0.219 0.000 2.729 90 Y HA 0.224 4.682 4.550 -0.153 0.000 0.266 90 Y C -0.017 175.782 175.900 -0.169 0.000 1.064 90 Y CA -0.759 57.244 58.100 -0.163 0.000 1.251 90 Y CB 1.191 39.589 38.460 -0.104 0.000 1.379 90 Y HN 0.259 8.443 8.280 -0.160 0.000 0.569 91 S N 0.000 115.615 115.700 -0.142 0.000 2.498 91 S HA 0.000 4.424 4.470 -0.077 0.000 0.327 91 S CA 0.000 58.112 58.200 -0.147 0.000 1.107 91 S CB 0.000 63.061 63.200 -0.232 0.000 0.593 91 S HN 0.000 8.162 8.310 -0.247 0.000 0.517