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 1sa8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVGG LKLTITQEGN KFTVKESSNF RNIDVVFELG VDFAYSLADG DATA SEQUENCE TELTGTWTME GNKLVGKFKR VDNGKELIAV REISGNELIQ TYTYEGVEAK DATA SEQUENCE RIFKKE 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 4.461 4.320 0.235 0.000 0.244 1 A C 0.000 177.721 177.584 0.228 0.000 1.274 1 A CA 0.000 52.143 52.037 0.177 0.000 0.836 1 A CB 0.000 19.063 19.000 0.106 0.000 0.831 2 F N -0.103 119.964 119.950 0.196 0.000 2.407 2 F HA -0.105 4.697 4.527 0.458 0.000 0.299 2 F C 0.060 175.964 175.800 0.173 0.000 1.097 2 F CA 1.223 59.359 58.000 0.227 0.000 1.422 2 F CB 0.885 39.962 39.000 0.128 0.000 1.067 2 F HN 0.370 9.019 8.300 0.476 -0.064 0.539 3 D N -1.106 119.406 120.400 0.187 0.000 2.479 3 D HA -0.090 4.865 4.640 0.055 -0.283 0.253 3 D C 0.541 176.924 176.300 0.138 0.000 1.278 3 D CA 0.399 54.451 54.000 0.087 0.000 1.145 3 D CB -1.598 39.196 40.800 -0.010 0.000 1.118 3 D HN -0.596 8.007 8.370 0.137 -0.150 0.513 4 G N 1.010 109.955 108.800 0.241 0.000 2.559 4 G HA2 0.087 4.113 3.960 0.110 0.000 0.291 4 G HA3 0.087 4.182 3.960 0.225 0.000 0.291 4 G C -2.446 172.663 174.900 0.348 0.000 1.424 4 G CA -0.369 44.870 45.100 0.231 0.000 0.786 4 G HN -0.176 8.267 8.290 0.294 0.024 0.485 5 T N -2.107 112.565 114.554 0.196 0.000 2.767 5 T HA 0.671 5.396 4.350 0.286 -0.203 0.288 5 T C -0.342 174.498 174.700 0.233 0.000 0.963 5 T CA -2.117 60.117 62.100 0.224 0.000 1.019 5 T CB 1.009 69.925 68.868 0.081 0.000 0.923 5 T HN 0.117 8.391 8.240 0.058 0.000 0.468 6 W N 5.259 126.558 121.300 -0.002 0.000 2.453 6 W HA 0.359 5.192 4.660 0.021 -0.159 0.310 6 W C -1.229 175.295 176.519 0.009 0.000 1.000 6 W CA -1.451 55.905 57.345 0.018 0.000 1.367 6 W CB 0.866 30.354 29.460 0.046 0.000 1.269 6 W HN -0.014 8.345 8.180 0.468 0.102 0.418 7 K N -0.348 120.180 120.400 0.213 0.000 2.658 7 K HA 0.306 4.761 4.320 0.226 0.000 0.293 7 K C -2.555 174.156 176.600 0.184 0.000 1.026 7 K CA -1.836 54.555 56.287 0.173 0.000 0.871 7 K CB 3.697 36.234 32.500 0.062 0.000 1.524 7 K HN -0.091 8.256 8.250 0.161 0.000 0.400 8 V N 1.425 121.476 119.914 0.228 0.000 2.532 8 V HA 0.227 4.429 4.120 0.137 0.000 0.295 8 V C -0.463 175.705 176.094 0.122 0.000 1.041 8 V CA -0.920 61.484 62.300 0.174 0.000 0.926 8 V CB 2.464 34.411 31.823 0.206 0.000 0.992 8 V HN 0.531 8.896 8.190 0.293 0.000 0.457 9 G N 2.756 111.607 108.800 0.085 0.000 2.224 9 G HA2 -0.186 3.808 3.960 0.057 0.000 0.239 9 G HA3 -0.186 3.804 3.960 0.051 0.000 0.239 9 G C 0.121 175.062 174.900 0.069 0.000 1.240 9 G CA 1.003 46.141 45.100 0.064 0.000 0.896 9 G HN 0.512 8.848 8.290 0.077 0.000 0.496 10 G N 2.780 111.616 108.800 0.061 0.000 2.349 10 G HA2 -0.198 3.796 3.960 0.056 0.000 0.213 10 G HA3 -0.198 3.803 3.960 0.068 0.000 0.213 10 G C -0.665 174.279 174.900 0.074 0.000 1.044 10 G CA -0.441 44.698 45.100 0.065 0.000 0.633 10 G HN 0.216 8.538 8.290 0.054 0.000 0.506 11 L N 0.744 122.017 121.223 0.084 0.000 2.304 11 L HA 0.557 4.938 4.340 0.068 0.000 0.268 11 L C -2.100 174.799 176.870 0.049 0.000 1.010 11 L CA -1.724 53.161 54.840 0.075 0.000 0.813 11 L CB 2.151 44.274 42.059 0.107 0.000 1.315 11 L HN -0.367 7.823 8.230 0.092 0.095 0.445 12 K N -3.945 116.466 120.400 0.020 0.000 2.502 12 K HA 0.285 4.620 4.320 0.025 0.000 0.257 12 K C -2.746 173.839 176.600 -0.026 0.000 0.938 12 K CA -1.006 55.287 56.287 0.009 0.000 0.819 12 K CB 3.389 35.896 32.500 0.011 0.000 1.333 12 K HN -0.129 8.127 8.250 0.010 0.000 0.434 13 L N 1.552 122.770 121.223 -0.008 0.000 2.513 13 L HA 1.000 5.670 4.340 -0.053 -0.361 0.261 13 L C -2.090 174.813 176.870 0.055 0.000 0.945 13 L CA -0.649 54.175 54.840 -0.027 0.000 0.848 13 L CB 4.632 46.623 42.059 -0.113 0.000 1.334 13 L HN 0.303 8.550 8.230 0.029 0.000 0.407 14 T N 5.857 120.429 114.554 0.031 0.000 3.071 14 T HA 0.561 5.229 4.350 0.158 -0.224 0.311 14 T C -1.054 173.657 174.700 0.019 0.000 1.042 14 T CA 0.057 62.196 62.100 0.066 0.000 1.028 14 T CB 2.569 71.454 68.868 0.029 0.000 1.068 14 T HN 0.079 8.309 8.240 -0.016 0.000 0.451 15 I N 7.230 127.838 120.570 0.062 0.000 2.525 15 I HA 1.002 5.365 4.170 -0.078 -0.240 0.301 15 I C -0.285 175.804 176.117 -0.048 0.000 0.992 15 I CA -1.923 59.376 61.300 -0.002 0.000 1.162 15 I CB 2.947 41.014 38.000 0.112 0.000 1.332 15 I HN 0.731 9.038 8.210 0.162 0.000 0.458 16 T N 5.853 120.286 114.554 -0.201 0.000 2.942 16 T HA 0.291 4.525 4.350 -0.194 0.000 0.327 16 T C -2.487 171.940 174.700 -0.456 0.000 1.360 16 T CA -0.644 61.307 62.100 -0.248 0.000 1.055 16 T CB 3.012 71.780 68.868 -0.167 0.000 1.261 16 T HN 0.173 8.252 8.240 -0.268 0.000 0.485 17 Q N 2.489 122.005 119.800 -0.474 0.000 2.271 17 Q HA 0.915 5.229 4.340 -0.550 -0.304 0.268 17 Q C -0.606 175.214 176.000 -0.300 0.000 1.021 17 Q CA -1.716 53.740 55.803 -0.579 0.000 0.802 17 Q CB 2.835 30.897 28.738 -1.127 0.000 1.282 17 Q HN 0.180 8.245 8.270 -0.342 0.000 0.431 18 E N 3.359 123.428 120.200 -0.218 0.000 1.924 18 E HA 0.064 4.345 4.350 -0.115 0.000 0.261 18 E C 0.133 176.683 176.600 -0.084 0.000 1.088 18 E CA -0.812 55.511 56.400 -0.128 0.000 0.909 18 E CB -1.514 28.121 29.700 -0.107 0.000 1.112 18 E HN 0.047 8.266 8.360 -0.236 0.000 0.425 19 G N 6.707 115.469 108.800 -0.063 0.000 2.687 19 G HA2 -0.483 3.477 3.960 0.000 0.000 0.303 19 G HA3 -0.483 3.474 3.960 -0.005 0.000 0.303 19 G C -0.584 174.336 174.900 0.034 0.000 1.209 19 G CA 0.833 45.926 45.100 -0.011 0.000 0.968 19 G HN -0.109 8.133 8.290 -0.080 0.000 0.549 20 N N 6.942 125.680 118.700 0.064 0.000 2.626 20 N HA 0.125 5.055 4.740 0.317 0.000 0.242 20 N C -1.647 173.930 175.510 0.111 0.000 1.005 20 N CA -0.219 52.930 53.050 0.165 0.000 0.905 20 N CB 0.379 38.950 38.487 0.140 0.000 1.128 20 N HN -0.058 8.342 8.380 0.032 0.000 0.512 21 K N 1.009 121.472 120.400 0.105 0.000 2.664 21 K HA 0.205 4.510 4.320 -0.025 0.000 0.298 21 K C -2.675 173.822 176.600 -0.172 0.000 1.152 21 K CA -0.022 56.242 56.287 -0.039 0.000 1.038 21 K CB 1.174 33.602 32.500 -0.120 0.000 1.342 21 K HN 0.134 8.450 8.250 0.111 0.000 0.496 22 F N 4.205 123.782 119.950 -0.623 0.000 2.404 22 F HA 0.731 5.128 4.527 -0.540 -0.194 0.354 22 F C -0.262 174.841 175.800 -1.162 0.000 1.122 22 F CA -1.872 55.610 58.000 -0.864 0.000 1.080 22 F CB 2.013 40.417 39.000 -0.993 0.000 1.131 22 F HN 0.852 9.047 8.300 -0.174 0.000 0.471 23 T N 4.965 119.161 114.554 -0.597 0.000 2.823 23 T HA 0.552 4.761 4.350 -0.567 -0.199 0.279 23 T C -1.491 173.022 174.700 -0.311 0.000 0.998 23 T CA -1.939 59.880 62.100 -0.467 0.000 0.994 23 T CB 1.836 70.514 68.868 -0.316 0.000 0.960 23 T HN 0.672 8.608 8.240 -0.507 0.000 0.448 24 V N 7.808 127.593 119.914 -0.214 0.000 2.448 24 V HA 0.288 4.475 4.120 -0.111 -0.133 0.295 24 V C -1.980 174.050 176.094 -0.108 0.000 1.025 24 V CA -1.306 60.924 62.300 -0.118 0.000 0.859 24 V CB 2.701 34.494 31.823 -0.050 0.000 0.988 24 V HN 0.921 8.856 8.190 -0.222 0.122 0.431 25 K N 8.054 128.402 120.400 -0.087 0.000 2.292 25 K HA 0.260 4.621 4.320 -0.081 -0.089 0.270 25 K C -2.039 174.518 176.600 -0.072 0.000 1.062 25 K CA -1.066 55.176 56.287 -0.075 0.000 0.916 25 K CB 1.097 33.562 32.500 -0.058 0.000 1.166 25 K HN 0.791 8.888 8.250 -0.075 0.109 0.458 26 E N 9.188 129.345 120.200 -0.071 0.000 2.129 26 E HA 0.407 4.693 4.350 -0.106 0.000 0.268 26 E C -1.709 174.860 176.600 -0.051 0.000 0.900 26 E CA -1.461 54.895 56.400 -0.073 0.000 0.755 26 E CB 2.474 32.144 29.700 -0.050 0.000 1.117 26 E HN 0.874 9.087 8.360 -0.069 0.106 0.410 27 S N 9.377 125.048 115.700 -0.048 0.000 2.596 27 S HA 0.826 5.529 4.470 -0.021 -0.246 0.318 27 S C -0.934 173.674 174.600 0.013 0.000 1.097 27 S CA -1.160 57.029 58.200 -0.018 0.000 1.080 27 S CB 1.438 64.630 63.200 -0.013 0.000 0.991 27 S HN 0.381 8.648 8.310 -0.071 0.000 0.471 28 S N 5.291 121.017 115.700 0.044 0.000 2.533 28 S HA 0.285 4.820 4.470 0.107 0.000 0.271 28 S C -0.983 173.682 174.600 0.109 0.000 1.143 28 S CA -0.100 58.156 58.200 0.094 0.000 0.891 28 S CB 3.208 66.486 63.200 0.130 0.000 1.105 28 S HN -0.185 8.143 8.310 0.030 0.000 0.468 29 N N 2.462 121.240 118.700 0.130 0.000 3.540 29 N HA -0.326 4.486 4.740 0.121 0.000 0.224 29 N C -1.216 174.447 175.510 0.255 0.000 0.162 29 N CA 2.751 55.888 53.050 0.145 0.000 3.550 29 N CB -0.289 38.268 38.487 0.116 0.000 1.144 29 N HN 0.460 8.918 8.380 0.130 0.000 0.272 30 F N 2.303 122.262 119.950 0.015 0.000 2.523 30 F HA 0.110 4.644 4.527 0.012 0.000 0.395 30 F C -2.178 173.626 175.800 0.006 0.000 1.359 30 F CA 0.325 58.331 58.000 0.010 0.000 1.050 30 F CB 0.264 39.269 39.000 0.007 0.000 1.969 30 F HN -0.437 7.932 8.300 0.183 0.041 0.470 31 R N 0.000 120.448 120.500 -0.087 0.000 2.633 31 R HA 0.105 4.279 4.340 -0.277 0.000 0.256 31 R C -3.099 173.150 176.300 -0.085 0.000 1.131 31 R CA -0.817 55.192 56.100 -0.151 0.000 0.994 31 R CB 2.283 32.528 30.300 -0.092 0.000 1.261 31 R HN -0.495 7.776 8.270 0.002 0.000 0.446 32 N N 3.692 122.330 118.700 -0.103 0.000 2.408 32 N HA 0.833 5.810 4.740 -0.052 -0.268 0.280 32 N C -0.930 174.541 175.510 -0.064 0.000 1.002 32 N CA -0.587 52.421 53.050 -0.070 0.000 0.907 32 N CB 1.431 39.877 38.487 -0.070 0.000 1.161 32 N HN 0.183 8.478 8.380 -0.142 0.000 0.488 33 I N 6.879 127.417 120.570 -0.052 0.000 2.692 33 I HA 0.265 4.403 4.170 -0.053 0.000 0.293 33 I C -2.703 173.375 176.117 -0.065 0.000 1.200 33 I CA -1.190 60.080 61.300 -0.050 0.000 1.036 33 I CB 4.755 42.737 38.000 -0.030 0.000 1.258 33 I HN 0.956 9.020 8.210 -0.048 0.117 0.421 34 D N 8.920 129.272 120.400 -0.080 0.000 2.163 34 D HA 0.954 5.812 4.640 -0.105 -0.280 0.248 34 D C -0.687 175.526 176.300 -0.145 0.000 1.035 34 D CA -1.171 52.764 54.000 -0.108 0.000 0.872 34 D CB 2.004 42.738 40.800 -0.110 0.000 1.183 34 D HN 0.104 8.431 8.370 -0.072 0.000 0.445 35 V N 3.181 122.991 119.914 -0.174 0.000 2.443 35 V HA 0.241 4.185 4.120 -0.294 0.000 0.293 35 V C -1.785 174.172 176.094 -0.229 0.000 1.021 35 V CA -1.065 61.090 62.300 -0.241 0.000 0.848 35 V CB 2.270 33.924 31.823 -0.281 0.000 0.998 35 V HN 0.757 8.747 8.190 -0.153 0.108 0.424 36 V N 8.985 128.714 119.914 -0.309 0.000 2.472 36 V HA 0.634 4.599 4.120 -0.576 -0.190 0.290 36 V C -0.970 174.813 176.094 -0.517 0.000 1.037 36 V CA -2.727 59.311 62.300 -0.437 0.000 0.908 36 V CB 2.043 33.653 31.823 -0.354 0.000 0.985 36 V HN 0.259 8.263 8.190 -0.310 0.000 0.454 37 F N 3.785 123.434 119.950 -0.502 0.000 2.641 37 F HA 0.495 4.404 4.527 -1.030 0.000 0.308 37 F C -2.498 173.159 175.800 -0.238 0.000 1.105 37 F CA -1.729 55.914 58.000 -0.596 0.000 0.964 37 F CB 2.357 41.091 39.000 -0.443 0.000 1.294 37 F HN 0.959 8.467 8.300 -1.128 0.115 0.442 38 E N 0.503 120.721 120.200 0.030 0.000 2.204 38 E HA 0.210 4.586 4.350 0.042 0.000 0.276 38 E C -0.704 176.035 176.600 0.231 0.000 0.974 38 E CA -1.925 54.529 56.400 0.090 0.000 0.815 38 E CB 2.619 32.346 29.700 0.047 0.000 1.119 38 E HN 0.207 8.559 8.360 -0.014 0.000 0.393 39 L N 2.194 123.514 121.223 0.161 0.000 2.597 39 L HA -0.375 4.110 4.340 0.243 0.000 0.271 39 L C 1.698 178.654 176.870 0.142 0.000 1.157 39 L CA 1.277 56.208 54.840 0.151 0.000 0.928 39 L CB -0.877 41.203 42.059 0.036 0.000 1.216 39 L HN 0.377 8.672 8.230 0.108 0.000 0.481 40 G N 4.846 113.751 108.800 0.175 0.000 2.212 40 G HA2 -0.416 3.620 3.960 0.086 0.000 0.255 40 G HA3 -0.416 3.586 3.960 0.071 0.000 0.255 40 G C -1.235 173.746 174.900 0.135 0.000 1.062 40 G CA 0.061 45.229 45.100 0.113 0.000 0.815 40 G HN 0.825 9.170 8.290 0.250 0.095 0.497 41 V N 0.711 120.764 119.914 0.231 0.000 2.823 41 V HA 0.193 4.409 4.120 0.160 0.000 0.312 41 V C -1.806 174.499 176.094 0.351 0.000 1.072 41 V CA -1.606 60.842 62.300 0.248 0.000 0.937 41 V CB 3.427 35.395 31.823 0.241 0.000 1.013 41 V HN -0.721 7.664 8.190 0.324 0.000 0.430 42 D N 1.500 122.036 120.400 0.227 0.000 2.168 42 D HA 0.354 5.049 4.640 -0.077 -0.100 0.246 42 D C -0.887 175.571 176.300 0.264 0.000 1.050 42 D CA -1.168 52.887 54.000 0.091 0.000 0.857 42 D CB 1.604 42.382 40.800 -0.036 0.000 1.169 42 D HN -0.045 8.427 8.370 0.170 0.000 0.453 43 F N -3.173 116.842 119.950 0.108 0.000 2.665 43 F HA 0.294 4.898 4.527 0.128 0.000 0.308 43 F C -2.661 173.286 175.800 0.246 0.000 1.112 43 F CA -1.956 56.156 58.000 0.186 0.000 0.972 43 F CB 2.573 41.722 39.000 0.248 0.000 1.295 43 F HN 0.552 8.435 8.300 -0.507 0.114 0.440 44 A N 1.744 124.764 122.820 0.332 0.000 2.337 44 A HA 0.829 5.407 4.320 0.040 -0.233 0.329 44 A C -1.707 176.078 177.584 0.336 0.000 1.146 44 A CA -1.466 50.681 52.037 0.184 0.000 0.800 44 A CB 1.536 20.580 19.000 0.074 0.000 1.220 44 A HN 0.254 8.618 8.150 0.357 0.000 0.472 45 Y N 0.098 120.522 120.300 0.208 0.000 2.558 45 Y HA 0.224 4.862 4.550 0.146 0.000 0.333 45 Y C -2.827 173.142 175.900 0.115 0.000 1.125 45 Y CA -1.722 56.484 58.100 0.177 0.000 1.039 45 Y CB 1.547 40.153 38.460 0.244 0.000 1.331 45 Y HN 0.116 8.207 8.280 -0.314 0.000 0.456 46 S N 1.817 117.656 115.700 0.232 0.000 2.437 46 S HA 0.697 5.449 4.470 0.059 -0.246 0.305 46 S C -0.585 174.147 174.600 0.221 0.000 1.109 46 S CA -1.402 56.885 58.200 0.144 0.000 1.099 46 S CB 1.221 64.470 63.200 0.081 0.000 1.004 46 S HN 0.087 8.555 8.310 0.263 0.000 0.475 47 L N 7.539 128.885 121.223 0.204 0.000 2.272 47 L HA 0.229 4.663 4.340 0.156 0.000 0.289 47 L C -0.339 176.578 176.870 0.079 0.000 1.032 47 L CA -0.936 54.004 54.840 0.166 0.000 0.810 47 L CB 1.079 43.262 42.059 0.207 0.000 1.205 47 L HN 0.920 9.122 8.230 0.146 0.116 0.422 48 A N 3.161 126.010 122.820 0.049 0.000 2.832 48 A HA -0.431 3.894 4.320 0.009 0.000 0.280 48 A C -0.829 176.767 177.584 0.020 0.000 1.464 48 A CA 0.692 52.741 52.037 0.020 0.000 0.804 48 A CB -0.463 18.543 19.000 0.009 0.000 1.020 48 A HN 0.929 9.109 8.150 0.050 0.000 0.563 49 D N -3.603 116.815 120.400 0.029 0.000 2.689 49 D HA -0.413 4.245 4.640 0.030 0.000 0.237 49 D C -0.127 176.182 176.300 0.015 0.000 1.148 49 D CA 0.747 54.761 54.000 0.023 0.000 0.656 49 D CB -0.874 39.935 40.800 0.015 0.000 1.050 49 D HN -0.069 8.305 8.370 0.042 0.021 0.426 50 G N -2.445 106.365 108.800 0.017 0.000 3.680 50 G HA2 0.066 4.026 3.960 0.000 0.000 0.211 50 G HA3 0.066 4.026 3.960 -0.001 0.000 0.211 50 G C -0.901 173.996 174.900 -0.004 0.000 1.509 50 G CA 0.871 45.972 45.100 0.003 0.000 0.868 50 G HN -0.532 7.775 8.290 0.028 0.000 0.759 51 T N 2.553 117.110 114.554 0.004 0.000 2.727 51 T HA 0.125 4.459 4.350 -0.027 0.000 0.298 51 T C -0.994 173.684 174.700 -0.037 0.000 0.942 51 T CA -0.576 61.516 62.100 -0.012 0.000 0.997 51 T CB 0.441 69.314 68.868 0.008 0.000 0.917 51 T HN -0.373 7.879 8.240 0.021 0.000 0.487 52 E N 8.110 128.270 120.200 -0.068 0.000 2.121 52 E HA 0.610 5.111 4.350 -0.139 -0.234 0.255 52 E C -1.410 175.078 176.600 -0.187 0.000 0.906 52 E CA -1.288 55.043 56.400 -0.116 0.000 0.745 52 E CB 0.951 30.620 29.700 -0.051 0.000 1.155 52 E HN 0.550 8.879 8.360 -0.051 0.000 0.424 53 L N 6.602 127.571 121.223 -0.422 0.000 2.272 53 L HA 0.570 5.034 4.340 -0.128 -0.201 0.289 53 L C -0.182 176.516 176.870 -0.287 0.000 1.032 53 L CA -0.989 53.654 54.840 -0.329 0.000 0.810 53 L CB 1.401 43.257 42.059 -0.339 0.000 1.205 53 L HN 0.431 8.250 8.230 -0.685 0.000 0.422 54 T N 6.803 121.292 114.554 -0.108 0.000 2.756 54 T HA 0.418 4.880 4.350 -0.123 -0.186 0.290 54 T C -0.601 173.939 174.700 -0.268 0.000 0.985 54 T CA -0.392 61.630 62.100 -0.130 0.000 0.955 54 T CB 0.711 69.524 68.868 -0.091 0.000 0.930 54 T HN 0.362 8.561 8.240 -0.069 0.000 0.451 55 G N 4.865 113.304 108.800 -0.601 0.000 2.576 55 G HA2 0.478 4.003 3.960 -0.685 0.000 0.290 55 G HA3 0.478 3.463 3.960 -1.917 -0.175 0.290 55 G C -2.949 171.217 174.900 -1.222 0.000 1.442 55 G CA 0.266 44.677 45.100 -1.148 0.000 0.792 55 G HN 0.765 8.626 8.290 -0.547 0.101 0.491 56 T N 1.292 115.339 114.554 -0.845 0.000 2.829 56 T HA 0.601 4.939 4.350 -0.253 -0.140 0.282 56 T C -1.601 172.953 174.700 -0.244 0.000 0.990 56 T CA -2.247 59.618 62.100 -0.392 0.000 1.028 56 T CB 1.639 70.399 68.868 -0.181 0.000 0.951 56 T HN -0.182 7.602 8.240 -0.760 0.000 0.460 57 W N 8.825 130.101 121.300 -0.039 0.000 2.532 57 W HA 0.426 5.184 4.660 -0.009 -0.104 0.321 57 W C -1.930 174.610 176.519 0.036 0.000 1.037 57 W CA -1.778 55.603 57.345 0.060 0.000 1.220 57 W CB 3.348 32.933 29.460 0.209 0.000 1.361 57 W HN 0.515 8.952 8.180 0.428 0.000 0.468 58 T N 4.265 118.711 114.554 -0.180 0.000 2.823 58 T HA 0.400 4.887 4.350 0.076 -0.092 0.279 58 T C -1.574 173.044 174.700 -0.138 0.000 0.998 58 T CA -1.607 60.446 62.100 -0.078 0.000 0.994 58 T CB 2.583 71.379 68.868 -0.121 0.000 0.960 58 T HN 1.105 8.909 8.240 -0.544 0.110 0.448 59 M N 6.445 126.043 119.600 -0.003 0.000 2.181 59 M HA 0.713 5.355 4.480 -0.079 -0.209 0.323 59 M C -1.562 174.696 176.300 -0.070 0.000 1.004 59 M CA -0.816 54.454 55.300 -0.051 0.000 0.941 59 M CB 2.676 35.211 32.600 -0.109 0.000 1.579 59 M HN 0.480 8.791 8.290 0.034 0.000 0.427 60 E N 5.693 125.855 120.200 -0.064 0.000 2.222 60 E HA 0.305 4.641 4.350 -0.024 0.000 0.272 60 E C 1.463 178.062 176.600 -0.001 0.000 0.982 60 E CA -1.239 55.144 56.400 -0.030 0.000 0.842 60 E CB 2.980 32.664 29.700 -0.027 0.000 1.144 60 E HN 0.901 9.098 8.360 -0.076 0.117 0.397 61 G N 4.511 113.331 108.800 0.033 0.000 2.596 61 G HA2 -0.358 3.660 3.960 0.096 0.000 0.223 61 G HA3 -0.358 3.658 3.960 0.092 0.000 0.223 61 G C -0.043 174.940 174.900 0.139 0.000 1.120 61 G CA 2.528 47.680 45.100 0.087 0.000 0.752 61 G HN 0.464 8.770 8.290 0.026 0.000 0.596 62 N N -2.642 116.123 118.700 0.108 0.000 2.536 62 N HA 0.143 5.014 4.740 0.218 0.000 0.286 62 N C -2.111 173.450 175.510 0.086 0.000 1.577 62 N CA -0.302 52.834 53.050 0.143 0.000 0.883 62 N CB 1.229 39.799 38.487 0.139 0.000 1.390 62 N HN -0.187 8.203 8.380 0.068 0.030 0.491 63 K N 0.210 120.631 120.400 0.035 0.000 2.565 63 K HA 0.433 4.751 4.320 -0.003 0.000 0.249 63 K C -2.708 173.847 176.600 -0.075 0.000 0.958 63 K CA -0.685 55.591 56.287 -0.019 0.000 0.806 63 K CB 3.356 35.831 32.500 -0.040 0.000 1.194 63 K HN 0.433 8.578 8.250 0.027 0.121 0.434 64 L N 5.470 126.630 121.223 -0.104 0.000 2.294 64 L HA 0.535 4.868 4.340 -0.230 -0.132 0.283 64 L C -1.852 174.691 176.870 -0.544 0.000 1.015 64 L CA -0.817 53.885 54.840 -0.230 0.000 0.831 64 L CB 1.334 43.437 42.059 0.073 0.000 1.217 64 L HN 0.888 8.968 8.230 -0.069 0.109 0.420 65 V N 3.190 122.633 119.914 -0.784 0.000 2.760 65 V HA 0.368 4.114 4.120 -0.623 0.000 0.309 65 V C -1.508 174.090 176.094 -0.826 0.000 1.077 65 V CA -1.382 60.513 62.300 -0.675 0.000 0.910 65 V CB 3.850 35.458 31.823 -0.359 0.000 1.008 65 V HN 0.625 8.345 8.190 -0.783 0.000 0.424 66 G N 4.332 112.756 108.800 -0.626 0.000 2.753 66 G HA2 0.572 4.348 3.960 -0.364 0.000 0.303 66 G HA3 0.572 4.382 3.960 -0.315 -0.039 0.303 66 G C -2.658 172.122 174.900 -0.199 0.000 1.242 66 G CA 0.040 44.906 45.100 -0.390 0.000 0.810 66 G HN -0.411 7.572 8.290 -0.511 0.000 0.515 67 K N 0.713 120.983 120.400 -0.216 0.000 2.582 67 K HA 0.217 4.559 4.320 0.036 0.000 0.259 67 K C -2.491 173.917 176.600 -0.320 0.000 0.973 67 K CA 0.092 56.299 56.287 -0.134 0.000 0.880 67 K CB 2.344 34.743 32.500 -0.168 0.000 1.310 67 K HN -0.198 7.771 8.250 -0.470 0.000 0.443 68 F N 2.859 122.779 119.950 -0.051 0.000 2.565 68 F HA 0.325 4.967 4.527 -0.113 -0.182 0.313 68 F C -1.357 174.416 175.800 -0.046 0.000 1.091 68 F CA -1.693 56.267 58.000 -0.067 0.000 0.915 68 F CB 4.903 43.880 39.000 -0.038 0.000 1.208 68 F HN -0.225 8.252 8.300 0.296 0.000 0.453 69 K N 1.304 121.750 120.400 0.077 0.000 2.307 69 K HA 0.382 4.866 4.320 0.072 -0.120 0.263 69 K C -1.495 175.123 176.600 0.031 0.000 0.973 69 K CA -1.384 54.929 56.287 0.044 0.000 0.846 69 K CB 2.641 35.136 32.500 -0.009 0.000 1.100 69 K HN 0.365 8.572 8.250 0.019 0.054 0.438 70 R N 8.980 129.513 120.500 0.055 0.000 2.310 70 R HA 0.454 5.061 4.340 -0.016 -0.276 0.316 70 R C 0.498 176.817 176.300 0.032 0.000 1.004 70 R CA -1.812 54.300 56.100 0.020 0.000 0.900 70 R CB 1.415 31.724 30.300 0.013 0.000 1.152 70 R HN 0.715 9.038 8.270 0.095 0.004 0.513 71 V N 2.964 122.886 119.914 0.014 0.000 2.490 71 V HA -0.238 3.901 4.120 0.033 0.000 0.250 71 V C 0.688 176.794 176.094 0.019 0.000 1.061 71 V CA 3.131 65.443 62.300 0.020 0.000 1.064 71 V CB -0.480 31.347 31.823 0.007 0.000 0.670 71 V HN 0.318 8.507 8.190 -0.002 0.000 0.461 72 D N -0.195 120.207 120.400 0.003 0.000 2.841 72 D HA -0.052 4.589 4.640 0.002 0.000 0.244 72 D C -0.887 175.404 176.300 -0.015 0.000 1.228 72 D CA 0.537 54.535 54.000 -0.004 0.000 0.872 72 D CB -1.543 39.249 40.800 -0.012 0.000 1.082 72 D HN -0.064 8.286 8.370 -0.004 0.018 0.457 73 N N -1.757 116.946 118.700 0.006 0.000 2.532 73 N HA 0.033 4.761 4.740 -0.021 0.000 0.324 73 N C -0.615 174.966 175.510 0.117 0.000 0.609 73 N CA 1.032 54.074 53.050 -0.014 0.000 1.102 73 N CB 1.822 40.214 38.487 -0.157 0.000 2.059 73 N HN -0.219 8.060 8.380 0.032 0.119 1.570 74 G N 0.040 108.981 108.800 0.235 0.000 5.580 74 G HA2 0.147 4.234 3.960 0.211 0.000 0.197 74 G HA3 0.147 4.500 3.960 0.654 0.000 0.197 74 G C -1.516 173.538 174.900 0.257 0.000 0.741 74 G CA 0.578 45.895 45.100 0.362 0.000 0.692 74 G HN -0.542 7.853 8.290 0.176 0.000 0.300 75 K N -4.249 116.247 120.400 0.160 0.000 2.905 75 K HA -0.471 3.880 4.320 0.072 0.013 0.256 75 K C -1.540 175.119 176.600 0.098 0.000 1.008 75 K CA 1.613 57.956 56.287 0.093 0.000 0.752 75 K CB -1.309 31.219 32.500 0.047 0.000 1.216 75 K HN -0.176 8.154 8.250 0.132 0.000 0.479 76 E N -3.366 116.944 120.200 0.182 0.000 2.499 76 E HA 0.275 4.876 4.350 0.122 -0.178 0.327 76 E C -2.763 174.022 176.600 0.309 0.000 0.929 76 E CA -0.424 56.070 56.400 0.156 0.000 0.788 76 E CB 3.385 33.108 29.700 0.039 0.000 1.452 76 E HN -0.343 8.134 8.360 0.304 0.065 0.387 77 L N 5.490 126.874 121.223 0.267 0.000 2.404 77 L HA 0.584 5.298 4.340 0.351 -0.163 0.272 77 L C -2.139 174.877 176.870 0.244 0.000 0.980 77 L CA -0.483 54.530 54.840 0.288 0.000 0.836 77 L CB 3.133 45.328 42.059 0.227 0.000 1.238 77 L HN 0.363 8.722 8.230 0.214 0.000 0.408 78 I N 5.301 125.995 120.570 0.206 0.000 2.509 78 I HA 0.228 4.575 4.170 0.294 0.000 0.293 78 I C -1.900 174.259 176.117 0.071 0.000 1.020 78 I CA -1.405 60.000 61.300 0.175 0.000 1.088 78 I CB 4.349 42.409 38.000 0.100 0.000 1.267 78 I HN 1.018 9.233 8.210 0.204 0.118 0.430 79 A N 6.891 129.725 122.820 0.023 0.000 2.303 79 A HA 1.063 5.603 4.320 -0.179 -0.327 0.320 79 A C -1.369 176.092 177.584 -0.204 0.000 1.192 79 A CA -1.712 50.259 52.037 -0.110 0.000 0.821 79 A CB 1.681 20.628 19.000 -0.088 0.000 1.188 79 A HN 0.389 8.620 8.150 0.135 0.000 0.492 80 V N 3.081 122.889 119.914 -0.176 0.000 2.733 80 V HA 0.540 4.585 4.120 -0.384 -0.155 0.306 80 V C -1.994 174.033 176.094 -0.111 0.000 1.084 80 V CA -0.327 61.841 62.300 -0.220 0.000 0.905 80 V CB 4.245 35.964 31.823 -0.174 0.000 1.010 80 V HN -0.091 8.022 8.190 -0.127 0.000 0.424 81 R N 5.194 125.635 120.500 -0.097 0.000 2.644 81 R HA 0.416 4.753 4.340 -0.006 0.000 0.257 81 R C -2.632 173.674 176.300 0.009 0.000 1.082 81 R CA -1.213 54.883 56.100 -0.008 0.000 0.927 81 R CB 3.830 34.164 30.300 0.055 0.000 1.258 81 R HN 1.035 9.089 8.270 -0.170 0.113 0.459 82 E N 2.472 122.694 120.200 0.038 0.000 2.232 82 E HA 0.189 4.649 4.350 0.055 -0.077 0.265 82 E C -1.579 175.094 176.600 0.122 0.000 1.001 82 E CA -2.148 54.290 56.400 0.064 0.000 0.870 82 E CB 2.404 32.131 29.700 0.045 0.000 1.175 82 E HN 0.182 8.567 8.360 0.041 0.000 0.407 83 I N 0.920 121.586 120.570 0.160 0.000 2.321 83 I HA 0.245 4.555 4.170 0.233 0.000 0.291 83 I C -0.347 175.880 176.117 0.183 0.000 0.998 83 I CA -2.102 59.329 61.300 0.220 0.000 1.227 83 I CB -0.591 37.592 38.000 0.304 0.000 1.368 83 I HN -0.179 8.017 8.210 0.147 0.102 0.466 84 S N 7.276 123.083 115.700 0.178 0.000 2.456 84 S HA 0.217 4.757 4.470 0.115 0.000 0.316 84 S C 0.175 174.854 174.600 0.132 0.000 1.089 84 S CA -1.248 57.031 58.200 0.132 0.000 1.101 84 S CB 2.004 65.265 63.200 0.102 0.000 0.995 84 S HN 0.072 8.503 8.310 0.202 0.000 0.468 85 G N 3.743 112.605 108.800 0.103 0.000 2.611 85 G HA2 -0.427 3.566 3.960 0.055 0.000 0.301 85 G HA3 -0.427 3.565 3.960 0.055 0.000 0.301 85 G C -0.956 173.990 174.900 0.077 0.000 1.233 85 G CA 0.344 45.487 45.100 0.072 0.000 0.993 85 G HN 0.422 8.770 8.290 0.096 0.000 0.553 86 N N 6.034 124.742 118.700 0.014 0.000 2.621 86 N HA 0.217 4.921 4.740 -0.059 0.000 0.237 86 N C -1.739 173.775 175.510 0.007 0.000 0.997 86 N CA -0.096 52.902 53.050 -0.087 0.000 0.918 86 N CB -0.624 37.709 38.487 -0.256 0.000 1.122 86 N HN 0.234 8.620 8.380 0.009 0.000 0.510 87 E N 0.076 120.440 120.200 0.274 0.000 2.417 87 E HA 0.288 4.842 4.350 0.351 0.006 0.280 87 E C -2.784 174.177 176.600 0.601 0.000 1.112 87 E CA -0.601 56.028 56.400 0.381 0.000 0.863 87 E CB 2.821 32.654 29.700 0.223 0.000 1.346 87 E HN -0.246 8.398 8.360 0.473 0.000 0.443 88 L N 0.086 121.634 121.223 0.542 0.000 2.438 88 L HA 0.350 4.894 4.340 0.341 0.000 0.270 88 L C -2.316 174.818 176.870 0.440 0.000 0.972 88 L CA -0.563 54.533 54.840 0.426 0.000 0.831 88 L CB 3.687 45.944 42.059 0.330 0.000 1.273 88 L HN -0.091 8.323 8.230 0.503 0.117 0.405 89 I N 3.170 123.921 120.570 0.302 0.000 2.822 89 I HA 0.501 4.901 4.170 0.195 -0.113 0.312 89 I C -0.832 175.445 176.117 0.266 0.000 1.011 89 I CA -3.040 58.396 61.300 0.227 0.000 1.105 89 I CB 1.440 39.505 38.000 0.107 0.000 1.291 89 I HN 0.452 8.813 8.210 0.251 0.000 0.474 90 Q N 2.704 122.652 119.800 0.247 0.000 2.269 90 Q HA 0.284 4.701 4.340 0.128 0.000 0.263 90 Q C -1.750 174.324 176.000 0.124 0.000 0.983 90 Q CA -1.040 54.890 55.803 0.212 0.000 0.777 90 Q CB 3.245 32.230 28.738 0.412 0.000 1.273 90 Q HN 0.439 8.804 8.270 0.159 0.000 0.440 91 T N 9.235 123.788 114.554 -0.001 0.000 2.758 91 T HA 0.529 5.164 4.350 0.149 -0.196 0.285 91 T C -0.881 173.778 174.700 -0.068 0.000 0.981 91 T CA -1.291 60.831 62.100 0.037 0.000 0.965 91 T CB 0.637 69.521 68.868 0.027 0.000 0.927 91 T HN 0.121 8.341 8.240 -0.033 0.000 0.448 92 Y N 7.004 127.356 120.300 0.087 0.000 2.385 92 Y HA 0.325 5.092 4.550 0.095 -0.160 0.341 92 Y C -0.110 175.848 175.900 0.096 0.000 0.965 92 Y CA -1.675 56.480 58.100 0.091 0.000 1.180 92 Y CB 0.430 38.941 38.460 0.085 0.000 1.139 92 Y HN 1.183 9.617 8.280 0.430 0.104 0.502 93 T N 7.697 122.368 114.554 0.195 0.000 2.743 93 T HA 0.558 5.241 4.350 0.157 -0.240 0.292 93 T C -1.383 173.442 174.700 0.209 0.000 0.972 93 T CA -0.907 61.287 62.100 0.156 0.000 0.967 93 T CB 0.438 69.349 68.868 0.072 0.000 0.926 93 T HN 1.300 9.508 8.240 0.141 0.118 0.459 94 Y N 8.939 129.284 120.300 0.074 0.000 2.331 94 Y HA 0.509 5.292 4.550 0.061 -0.196 0.334 94 Y C -0.358 175.564 175.900 0.037 0.000 0.960 94 Y CA -2.071 56.065 58.100 0.059 0.000 1.130 94 Y CB 3.275 41.772 38.460 0.062 0.000 1.164 94 Y HN -0.015 8.414 8.280 0.248 0.000 0.458 95 E N 8.692 128.545 120.200 -0.577 0.000 4.277 95 E HA -0.441 3.658 4.350 -0.418 0.000 0.189 95 E C -0.720 175.747 176.600 -0.221 0.000 1.264 95 E CA 2.382 58.475 56.400 -0.511 0.000 2.321 95 E CB -0.566 28.691 29.700 -0.739 0.000 1.841 95 E HN 0.228 8.360 8.360 -0.380 0.000 0.373 96 G N -1.233 107.474 108.800 -0.154 0.000 5.580 96 G HA2 0.120 4.046 3.960 -0.056 0.000 0.197 96 G HA3 0.120 4.037 3.960 -0.072 0.000 0.197 96 G C -1.771 173.113 174.900 -0.026 0.000 0.741 96 G CA 0.091 45.148 45.100 -0.071 0.000 0.692 96 G HN 0.154 8.291 8.290 -0.174 0.048 0.300 97 V N 1.173 121.090 119.914 0.004 0.000 2.588 97 V HA 0.165 4.303 4.120 0.028 0.000 0.304 97 V C -1.477 174.663 176.094 0.075 0.000 1.042 97 V CA -0.747 61.579 62.300 0.044 0.000 0.877 97 V CB 2.348 34.211 31.823 0.068 0.000 0.996 97 V HN -0.517 7.673 8.190 0.000 0.000 0.425 98 E N 6.812 127.050 120.200 0.063 0.000 2.134 98 E HA 0.276 4.687 4.350 0.102 0.000 0.278 98 E C -1.395 175.258 176.600 0.088 0.000 0.959 98 E CA -1.108 55.339 56.400 0.078 0.000 0.783 98 E CB 0.825 30.555 29.700 0.050 0.000 1.095 98 E HN 0.368 8.756 8.360 0.046 0.000 0.399 99 A N 6.203 129.099 122.820 0.127 0.000 2.343 99 A HA 0.515 4.886 4.320 0.084 0.000 0.316 99 A C -2.292 175.393 177.584 0.169 0.000 1.104 99 A CA -1.185 50.925 52.037 0.122 0.000 0.768 99 A CB 2.540 21.607 19.000 0.110 0.000 1.213 99 A HN 0.312 8.560 8.150 0.165 0.000 0.456 100 K N 2.060 122.529 120.400 0.115 0.000 2.501 100 K HA 1.005 5.675 4.320 0.210 -0.224 0.252 100 K C -1.330 175.288 176.600 0.029 0.000 0.934 100 K CA -1.309 55.046 56.287 0.114 0.000 0.797 100 K CB 3.126 35.667 32.500 0.068 0.000 1.270 100 K HN 0.158 8.452 8.250 0.073 0.000 0.431 101 R N 3.611 124.107 120.500 -0.007 0.000 2.540 101 R HA 0.285 4.505 4.340 -0.199 0.000 0.287 101 R C -1.792 174.114 176.300 -0.656 0.000 0.980 101 R CA -1.134 54.800 56.100 -0.277 0.000 0.966 101 R CB 2.598 32.765 30.300 -0.221 0.000 1.106 101 R HN 0.091 8.432 8.270 0.119 0.000 0.480 102 I N 2.722 122.889 120.570 -0.672 0.000 2.336 102 I HA 0.058 4.008 4.170 -0.367 0.000 0.292 102 I C -0.694 175.024 176.117 -0.665 0.000 0.991 102 I CA -0.372 60.623 61.300 -0.508 0.000 1.227 102 I CB 0.907 38.793 38.000 -0.190 0.000 1.366 102 I HN 0.188 8.109 8.210 -0.481 0.000 0.466 103 F N 6.302 126.328 119.950 0.125 0.000 2.650 103 F HA 0.418 5.014 4.527 0.116 0.000 0.320 103 F C -1.313 174.584 175.800 0.161 0.000 1.091 103 F CA -1.793 56.291 58.000 0.141 0.000 0.962 103 F CB 4.234 43.336 39.000 0.170 0.000 1.363 103 F HN -0.078 8.214 8.300 -0.014 0.000 0.482 104 K N -1.423 119.189 120.400 0.353 0.000 2.512 104 K HA 0.212 4.697 4.320 0.275 0.000 0.263 104 K C -1.813 174.886 176.600 0.165 0.000 0.966 104 K CA -2.199 54.227 56.287 0.231 0.000 0.851 104 K CB 3.475 36.045 32.500 0.116 0.000 1.395 104 K HN 0.034 8.505 8.250 0.367 0.000 0.440 105 K N 1.968 122.348 120.400 -0.034 0.000 2.484 105 K HA -0.247 3.801 4.320 -0.453 0.000 0.280 105 K C 0.159 176.634 176.600 -0.208 0.000 1.013 105 K CA 0.680 56.735 56.287 -0.386 0.000 1.029 105 K CB -0.085 31.937 32.500 -0.796 0.000 0.902 105 K HN -0.081 8.145 8.250 -0.039 0.000 0.481 106 E N 0.000 120.091 120.200 -0.181 0.000 2.725 106 E HA 0.000 4.323 4.350 -0.045 0.000 0.291 106 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 106 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 106 E HN 0.000 8.220 8.360 -0.234 0.000 0.440