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 2rlz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDVFLEKDGK KVNAKSIMGL DATA SEQUENCE MSLAVSTGTE VTLIAQGEDE QEALEKLAAY VQEEV 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 0.794 120.708 119.914 -0.000 0.000 3.202 2 V HA 0.873 4.993 4.120 -0.000 0.000 0.306 2 V C -2.269 173.825 176.094 -0.000 0.000 1.283 2 V CA -1.037 61.263 62.300 -0.000 0.000 1.065 2 V CB 3.127 34.950 31.823 -0.000 0.000 1.079 2 V HN 1.002 9.191 8.190 -0.000 0.000 0.448 3 Q N 0.450 120.250 119.800 -0.000 0.000 2.857 3 Q HA 0.100 4.440 4.340 -0.000 0.000 0.214 3 Q C -2.253 173.746 176.000 -0.001 0.000 0.912 3 Q CA -0.541 55.262 55.803 -0.000 0.000 1.183 3 Q CB 1.124 29.861 28.738 -0.000 0.000 1.689 3 Q HN 0.285 8.554 8.270 -0.000 0.000 0.565 4 Q N 2.211 122.011 119.800 -0.001 0.000 2.345 4 Q HA 0.311 4.651 4.340 -0.001 0.000 0.275 4 Q C -1.295 174.705 176.000 -0.001 0.000 1.063 4 Q CA -0.190 55.612 55.803 -0.001 0.000 0.819 4 Q CB 2.529 31.267 28.738 -0.001 0.000 1.356 4 Q HN 0.252 8.522 8.270 -0.001 0.000 0.418 5 K N 3.205 123.604 120.400 -0.001 0.000 2.138 5 K HA 0.225 4.545 4.320 -0.001 0.000 0.251 5 K C -0.986 175.613 176.600 -0.001 0.000 1.015 5 K CA 0.206 56.492 56.287 -0.001 0.000 0.917 5 K CB 0.585 33.085 32.500 -0.001 0.000 1.021 5 K HN 0.352 8.602 8.250 -0.001 0.000 0.485 6 V N -2.311 117.602 119.914 -0.001 0.000 3.203 6 V HA 0.463 4.583 4.120 -0.001 0.000 0.305 6 V C -2.010 174.084 176.094 -0.001 0.000 1.361 6 V CA -0.799 61.500 62.300 -0.001 0.000 1.066 6 V CB 2.732 34.554 31.823 -0.001 0.000 1.085 6 V HN 0.357 8.546 8.190 -0.001 0.000 0.456 7 E N -0.144 120.055 120.200 -0.001 0.000 2.299 7 E HA 0.368 4.717 4.350 -0.001 0.000 0.265 7 E C -1.590 175.009 176.600 -0.001 0.000 0.911 7 E CA -0.912 55.487 56.400 -0.001 0.000 0.789 7 E CB 2.067 31.766 29.700 -0.001 0.000 1.246 7 E HN -0.024 8.335 8.360 -0.001 0.000 0.427 8 V N 1.447 121.360 119.914 -0.002 0.000 2.617 8 V HA 0.138 4.257 4.120 -0.002 0.000 0.298 8 V C -0.522 175.571 176.094 -0.002 0.000 1.048 8 V CA 0.254 62.553 62.300 -0.002 0.000 0.964 8 V CB 0.812 32.634 31.823 -0.002 0.000 1.004 8 V HN 0.234 8.423 8.190 -0.002 0.000 0.466 9 R N 2.980 123.478 120.500 -0.002 0.000 2.471 9 R HA 0.058 4.397 4.340 -0.002 0.000 0.326 9 R C -0.066 176.233 176.300 -0.002 0.000 0.875 9 R CA -0.083 56.016 56.100 -0.002 0.000 1.102 9 R CB 1.034 31.333 30.300 -0.002 0.000 1.749 9 R HN 0.189 8.458 8.270 -0.002 0.000 0.487 10 L N 1.406 122.628 121.223 -0.002 0.000 2.484 10 L HA -0.290 4.049 4.340 -0.002 0.000 0.297 10 L C -0.453 176.416 176.870 -0.002 0.000 1.292 10 L CA 0.748 55.587 54.840 -0.002 0.000 0.827 10 L CB 0.403 42.461 42.059 -0.002 0.000 1.077 10 L HN -0.466 7.763 8.230 -0.002 0.000 0.560 11 K N -1.920 118.478 120.400 -0.003 0.000 2.286 11 K HA -0.071 4.247 4.320 -0.003 0.000 0.256 11 K C -0.270 176.328 176.600 -0.003 0.000 0.999 11 K CA 0.802 57.087 56.287 -0.003 0.000 0.908 11 K CB 0.443 32.941 32.500 -0.004 0.000 0.981 11 K HN -0.111 8.137 8.250 -0.003 0.000 0.500 12 T N -1.668 112.883 114.554 -0.004 0.000 3.032 12 T HA 0.221 4.569 4.350 -0.003 0.000 0.312 12 T C -0.912 173.785 174.700 -0.005 0.000 1.078 12 T CA -0.724 61.373 62.100 -0.004 0.000 1.028 12 T CB 2.096 70.962 68.868 -0.004 0.000 1.091 12 T HN 0.102 8.340 8.240 -0.004 0.000 0.457 13 G N 1.820 110.618 108.800 -0.004 0.000 2.340 13 G HA2 0.045 4.002 3.960 -0.006 0.000 0.299 13 G HA3 0.045 4.000 3.960 -0.008 0.000 0.299 13 G C -2.126 172.772 174.900 -0.002 0.000 1.291 13 G CA -0.228 44.869 45.100 -0.005 0.000 0.841 13 G HN -0.088 8.200 8.290 -0.003 0.000 0.500 14 L N -0.326 120.896 121.223 -0.002 0.000 2.281 14 L HA 0.292 4.638 4.340 0.011 0.000 0.285 14 L C -0.137 176.737 176.870 0.006 0.000 1.074 14 L CA -0.403 54.441 54.840 0.007 0.000 0.817 14 L CB 0.360 42.427 42.059 0.013 0.000 1.168 14 L HN -0.051 8.175 8.230 -0.007 0.000 0.434 15 Q N 2.850 122.657 119.800 0.012 0.000 3.220 15 Q HA -0.230 4.113 4.340 0.005 0.000 0.191 15 Q C 1.270 177.277 176.000 0.011 0.000 1.184 15 Q CA 0.722 56.531 55.803 0.011 0.000 1.277 15 Q CB 0.681 29.427 28.738 0.014 0.000 1.373 15 Q HN 0.294 8.573 8.270 0.015 0.000 0.715 16 A N -3.114 119.712 122.820 0.010 0.000 2.195 16 A HA 0.044 4.366 4.320 0.003 0.000 0.210 16 A C 1.524 179.118 177.584 0.018 0.000 1.165 16 A CA 1.573 53.615 52.037 0.008 0.000 0.806 16 A CB 0.001 19.003 19.000 0.003 0.000 0.847 16 A HN 0.362 8.518 8.150 0.009 0.000 0.482 17 R N -0.646 119.870 120.500 0.025 0.000 2.062 17 R HA 0.016 4.371 4.340 0.026 0.000 0.226 17 R C -1.128 175.206 176.300 0.056 0.000 1.125 17 R CA 3.368 59.488 56.100 0.034 0.000 0.966 17 R CB -2.585 27.734 30.300 0.033 0.000 0.861 17 R HN 0.231 8.472 8.270 0.023 0.043 0.433 18 P HA -0.173 4.350 4.420 0.171 0.000 0.215 18 P C 0.611 177.998 177.300 0.144 0.000 1.153 18 P CA 2.718 65.899 63.100 0.135 0.000 0.853 18 P CB -0.477 31.299 31.700 0.126 0.000 0.788 19 A N -4.740 118.133 122.820 0.090 0.000 1.978 19 A HA -0.248 4.132 4.320 0.099 0.000 0.220 19 A C 1.669 179.304 177.584 0.085 0.000 1.170 19 A CA 2.672 54.751 52.037 0.070 0.000 0.636 19 A CB -0.915 18.082 19.000 -0.005 0.000 0.810 19 A HN -0.167 8.019 8.150 0.061 0.000 0.448 20 A N -2.664 120.188 122.820 0.053 0.000 1.933 20 A HA -0.250 4.081 4.320 0.020 0.000 0.218 20 A C 1.658 179.252 177.584 0.016 0.000 1.175 20 A CA 2.404 54.458 52.037 0.028 0.000 0.628 20 A CB -0.445 18.563 19.000 0.014 0.000 0.814 20 A HN -0.502 7.548 8.150 0.048 0.130 0.444 21 L N -1.889 119.344 121.223 0.017 0.000 2.240 21 L HA -0.208 4.069 4.340 -0.104 0.000 0.211 21 L C 1.402 178.195 176.870 -0.128 0.000 1.106 21 L CA 1.799 56.589 54.840 -0.082 0.000 0.793 21 L CB -0.632 41.356 42.059 -0.118 0.000 0.927 21 L HN -0.621 7.522 8.230 0.053 0.119 0.446 22 F N 0.899 120.768 119.950 -0.136 0.000 2.091 22 F HA -0.479 3.956 4.527 -0.154 0.000 0.299 22 F C 1.698 177.395 175.800 -0.172 0.000 1.103 22 F CA 4.179 62.100 58.000 -0.130 0.000 1.228 22 F CB -0.028 38.938 39.000 -0.056 0.000 0.984 22 F HN -0.499 7.798 8.300 0.198 0.121 0.477 23 V N -2.216 117.766 119.914 0.113 0.000 2.591 23 V HA -0.435 3.648 4.120 -0.062 0.000 0.249 23 V C 1.785 177.772 176.094 -0.177 0.000 1.053 23 V CA 3.426 65.701 62.300 -0.041 0.000 1.068 23 V CB -0.375 31.439 31.823 -0.016 0.000 0.689 23 V HN -0.674 7.617 8.190 0.168 0.000 0.462 24 Q N -0.393 119.317 119.800 -0.149 0.000 2.077 24 Q HA -0.413 3.854 4.340 -0.121 0.000 0.206 24 Q C 2.700 178.579 176.000 -0.201 0.000 0.989 24 Q CA 3.214 58.924 55.803 -0.155 0.000 0.853 24 Q CB -0.667 27.986 28.738 -0.141 0.000 0.907 24 Q HN -0.688 7.430 8.270 -0.107 0.088 0.418 25 E N -2.425 117.605 120.200 -0.284 0.000 2.110 25 E HA -0.263 3.953 4.350 -0.223 0.000 0.193 25 E C 2.326 178.770 176.600 -0.260 0.000 0.988 25 E CA 2.136 58.363 56.400 -0.288 0.000 0.804 25 E CB -0.767 28.696 29.700 -0.395 0.000 0.745 25 E HN -0.496 7.666 8.360 -0.329 0.000 0.458 26 A N -0.870 121.735 122.820 -0.358 0.000 2.066 26 A HA -0.248 3.891 4.320 -0.302 0.000 0.218 26 A C 1.285 178.610 177.584 -0.431 0.000 1.157 26 A CA 2.229 53.995 52.037 -0.451 0.000 0.670 26 A CB -0.730 17.868 19.000 -0.670 0.000 0.804 26 A HN -0.558 7.253 8.150 -0.399 0.099 0.453 27 N N -1.979 116.559 118.700 -0.270 0.000 2.247 27 N HA -0.310 4.360 4.740 -0.118 0.000 0.189 27 N C 0.883 176.444 175.510 0.084 0.000 1.009 27 N CA 2.307 55.298 53.050 -0.099 0.000 0.872 27 N CB -0.144 38.298 38.487 -0.076 0.000 0.980 27 N HN 0.164 8.143 8.380 -0.260 0.245 0.436 28 R N -2.574 117.959 120.500 0.056 0.000 2.391 28 R HA 0.033 4.428 4.340 0.093 0.000 0.249 28 R C -0.087 176.329 176.300 0.193 0.000 0.957 28 R CA -0.343 55.815 56.100 0.096 0.000 1.093 28 R CB 0.048 30.360 30.300 0.020 0.000 1.156 28 R HN -0.664 7.546 8.270 -0.032 0.040 0.526 29 F N -1.526 118.389 119.950 -0.058 0.000 2.266 29 F HA 0.354 4.851 4.527 -0.049 0.000 0.306 29 F C -0.620 175.157 175.800 -0.038 0.000 1.016 29 F CA -2.573 55.395 58.000 -0.052 0.000 1.127 29 F CB 0.896 39.858 39.000 -0.064 0.000 1.735 29 F HN 0.009 8.471 8.300 0.613 0.206 0.540 30 T N -3.482 110.537 114.554 -0.891 0.000 3.852 30 T HA 0.076 3.778 4.350 -1.079 0.000 0.302 30 T C -1.153 173.094 174.700 -0.754 0.000 0.887 30 T CA 0.189 61.762 62.100 -0.878 0.000 0.826 30 T CB 0.133 68.796 68.868 -0.342 0.000 1.185 30 T HN 0.059 7.912 8.240 -0.645 0.000 0.787 31 S N 1.471 116.790 115.700 -0.635 0.000 3.530 31 S HA 0.034 4.388 4.470 -0.193 0.000 0.180 31 S C -1.327 173.191 174.600 -0.136 0.000 0.889 31 S CA 0.254 58.312 58.200 -0.237 0.000 1.478 31 S CB 1.318 64.501 63.200 -0.029 0.000 0.612 31 S HN -0.463 7.483 8.310 -0.607 0.000 0.615 32 D N -0.142 120.318 120.400 0.100 0.000 2.836 32 D HA 0.214 4.974 4.640 0.200 0.000 0.215 32 D C -2.184 174.069 176.300 -0.078 0.000 1.255 32 D CA -0.164 53.881 54.000 0.075 0.000 0.822 32 D CB 3.538 44.410 40.800 0.120 0.000 1.656 32 D HN -0.114 8.330 8.370 0.124 0.000 0.511 33 V N 0.337 120.048 119.914 -0.339 0.000 2.483 33 V HA 0.418 4.639 4.120 -0.085 -0.152 0.295 33 V C -1.397 174.257 176.094 -0.732 0.000 1.035 33 V CA -0.982 61.134 62.300 -0.307 0.000 0.896 33 V CB 1.886 33.630 31.823 -0.132 0.000 0.986 33 V HN 0.317 8.308 8.190 -0.331 0.000 0.447 34 F N 3.598 123.612 119.950 0.107 0.000 2.607 34 F HA 0.266 4.828 4.527 0.058 0.000 0.322 34 F C -1.501 174.336 175.800 0.062 0.000 1.176 34 F CA -1.297 56.745 58.000 0.071 0.000 0.977 34 F CB 3.665 42.700 39.000 0.059 0.000 1.242 34 F HN -0.341 8.025 8.300 0.110 0.000 0.465 35 L N 3.566 124.914 121.223 0.208 0.000 2.280 35 L HA 0.526 5.175 4.340 0.128 -0.232 0.287 35 L C -1.258 175.668 176.870 0.094 0.000 1.023 35 L CA -1.133 53.776 54.840 0.115 0.000 0.819 35 L CB 1.535 43.605 42.059 0.018 0.000 1.212 35 L HN 0.440 8.791 8.230 0.202 0.000 0.420 36 E N 4.931 125.179 120.200 0.081 0.000 2.176 36 E HA 0.727 5.269 4.350 0.044 -0.166 0.267 36 E C -1.512 175.109 176.600 0.034 0.000 0.893 36 E CA -1.640 54.791 56.400 0.051 0.000 0.761 36 E CB 3.039 32.766 29.700 0.045 0.000 1.133 36 E HN -0.084 8.329 8.360 0.089 0.000 0.409 37 K N 4.298 124.710 120.400 0.021 0.000 2.542 37 K HA 0.479 4.809 4.320 0.017 0.000 0.259 37 K C -1.721 174.884 176.600 0.008 0.000 0.932 37 K CA -0.152 56.144 56.287 0.014 0.000 0.820 37 K CB 3.160 35.665 32.500 0.010 0.000 1.345 37 K HN 0.488 8.749 8.250 0.018 0.000 0.432 38 D N 1.862 122.266 120.400 0.007 0.000 2.751 38 D HA -0.353 4.289 4.640 0.004 0.000 0.233 38 D C 0.247 176.549 176.300 0.003 0.000 1.149 38 D CA 1.310 55.312 54.000 0.004 0.000 0.682 38 D CB -1.629 39.172 40.800 0.001 0.000 1.068 38 D HN 0.569 8.944 8.370 0.008 0.000 0.429 39 G N -7.021 101.782 108.800 0.004 0.000 2.270 39 G HA2 -0.426 3.535 3.960 0.002 0.000 0.268 39 G HA3 -0.426 3.534 3.960 0.000 0.000 0.268 39 G C -0.221 174.680 174.900 0.002 0.000 0.982 39 G CA 0.258 45.359 45.100 0.002 0.000 0.628 39 G HN 0.241 8.523 8.290 0.006 0.012 0.544 40 K N 1.106 121.508 120.400 0.004 0.000 2.126 40 K HA 0.054 4.375 4.320 0.003 0.000 0.257 40 K C -1.309 175.298 176.600 0.010 0.000 1.007 40 K CA -0.196 56.093 56.287 0.004 0.000 0.928 40 K CB 1.146 33.646 32.500 0.001 0.000 1.013 40 K HN -0.032 7.971 8.250 0.004 0.249 0.473 41 K N 0.109 120.518 120.400 0.014 0.000 2.527 41 K HA 0.578 5.096 4.320 0.039 -0.175 0.260 41 K C -0.540 176.083 176.600 0.038 0.000 0.937 41 K CA -1.352 54.954 56.287 0.032 0.000 0.826 41 K CB 3.481 35.997 32.500 0.028 0.000 1.359 41 K HN -0.023 8.233 8.250 0.010 0.000 0.434 42 V N 0.805 120.754 119.914 0.059 0.000 2.919 42 V HA 0.338 4.478 4.120 0.034 0.000 0.316 42 V C 0.263 176.421 176.094 0.107 0.000 1.077 42 V CA -2.269 60.060 62.300 0.049 0.000 0.977 42 V CB 1.370 33.193 31.823 0.001 0.000 1.039 42 V HN -0.069 8.168 8.190 0.078 0.000 0.441 43 N N 2.864 121.614 118.700 0.082 0.000 2.089 43 N HA -0.363 4.468 4.740 0.151 0.000 0.198 43 N C -0.647 174.963 175.510 0.167 0.000 1.017 43 N CA 2.347 55.469 53.050 0.120 0.000 0.880 43 N CB -0.039 38.484 38.487 0.060 0.000 1.042 43 N HN 0.600 9.008 8.380 0.047 0.000 0.446 44 A N -4.160 118.692 122.820 0.053 0.000 3.438 44 A HA -0.082 4.276 4.320 -0.005 -0.041 0.089 44 A C -1.767 175.760 177.584 -0.096 0.000 1.331 44 A CA 0.249 52.237 52.037 -0.081 0.000 1.443 44 A CB 0.119 18.925 19.000 -0.322 0.000 1.232 44 A HN -0.210 7.947 8.150 0.022 0.006 0.553 45 K N -0.667 119.670 120.400 -0.105 0.000 2.397 45 K HA 0.047 4.314 4.320 -0.089 0.000 0.202 45 K C -0.555 176.002 176.600 -0.072 0.000 1.022 45 K CA -0.343 55.918 56.287 -0.043 0.000 1.141 45 K CB 0.037 32.559 32.500 0.036 0.000 0.857 45 K HN 0.001 8.170 8.250 -0.135 0.000 0.514 46 S N 1.111 116.766 115.700 -0.076 0.000 2.558 46 S HA -0.144 4.300 4.470 -0.044 0.000 0.293 46 S C 1.096 175.650 174.600 -0.078 0.000 1.292 46 S CA 0.525 58.690 58.200 -0.057 0.000 1.063 46 S CB 0.600 63.778 63.200 -0.036 0.000 0.831 46 S HN -0.529 7.658 8.310 -0.071 0.080 0.499 47 I N 4.213 124.752 120.570 -0.052 0.000 2.163 47 I HA -0.451 3.677 4.170 -0.070 0.000 0.240 47 I C 1.913 177.997 176.117 -0.055 0.000 1.081 47 I CA 3.882 65.150 61.300 -0.053 0.000 1.353 47 I CB -0.046 37.938 38.000 -0.026 0.000 1.054 47 I HN 0.469 8.657 8.210 -0.037 0.000 0.407 48 M N -1.069 118.509 119.600 -0.038 0.000 2.374 48 M HA -0.173 4.289 4.480 -0.030 0.000 0.264 48 M C 1.874 178.151 176.300 -0.039 0.000 1.067 48 M CA 3.030 58.311 55.300 -0.032 0.000 1.103 48 M CB -0.875 31.713 32.600 -0.020 0.000 1.402 48 M HN 0.093 8.364 8.290 -0.031 0.000 0.444 49 G N -1.114 107.657 108.800 -0.048 0.000 2.421 49 G HA2 -0.247 3.694 3.960 -0.030 0.000 0.216 49 G HA3 -0.247 3.680 3.960 -0.054 0.000 0.216 49 G C 0.828 175.688 174.900 -0.068 0.000 1.171 49 G CA 1.884 46.954 45.100 -0.049 0.000 0.775 49 G HN 0.045 8.151 8.290 -0.051 0.153 0.543 50 L N 0.720 121.880 121.223 -0.106 0.000 2.049 50 L HA -0.222 4.052 4.340 -0.110 0.000 0.203 50 L C 2.323 179.146 176.870 -0.077 0.000 1.074 50 L CA 2.109 56.877 54.840 -0.120 0.000 0.749 50 L CB -0.132 41.806 42.059 -0.201 0.000 0.907 50 L HN -0.851 7.306 8.230 -0.121 0.000 0.439 51 M N -1.622 117.938 119.600 -0.066 0.000 2.331 51 M HA -0.360 4.097 4.480 -0.039 0.000 0.260 51 M C 1.702 177.982 176.300 -0.032 0.000 1.072 51 M CA 2.396 57.671 55.300 -0.042 0.000 1.065 51 M CB -0.304 32.276 32.600 -0.032 0.000 1.392 51 M HN -0.305 7.939 8.290 -0.076 0.000 0.427 52 S N -0.953 114.727 115.700 -0.034 0.000 2.355 52 S HA -0.110 4.348 4.470 -0.019 0.000 0.222 52 S C 0.513 175.099 174.600 -0.022 0.000 1.031 52 S CA 2.332 60.517 58.200 -0.024 0.000 0.993 52 S CB 0.384 63.571 63.200 -0.022 0.000 0.859 52 S HN -0.532 7.594 8.310 -0.042 0.159 0.453 53 L N 0.027 121.233 121.223 -0.028 0.000 2.977 53 L HA 0.112 4.441 4.340 -0.018 0.000 0.175 53 L C -0.944 175.911 176.870 -0.024 0.000 1.360 53 L CA -0.372 54.454 54.840 -0.024 0.000 1.392 53 L CB 0.928 42.972 42.059 -0.026 0.000 2.342 53 L HN -0.596 7.531 8.230 -0.036 0.082 0.524 54 A N -3.627 119.180 122.820 -0.022 0.000 2.586 54 A HA 0.288 4.594 4.320 -0.023 0.000 0.291 54 A C -2.131 175.443 177.584 -0.017 0.000 1.062 54 A CA -0.534 51.492 52.037 -0.019 0.000 0.666 54 A CB 1.822 20.814 19.000 -0.014 0.000 1.281 54 A HN -0.222 7.915 8.150 -0.021 0.000 0.421 55 V N -4.042 115.863 119.914 -0.014 0.000 3.105 55 V HA 0.557 4.672 4.120 -0.009 0.000 0.311 55 V C -2.434 173.656 176.094 -0.006 0.000 1.282 55 V CA -2.067 60.227 62.300 -0.010 0.000 1.065 55 V CB 2.863 34.679 31.823 -0.010 0.000 1.136 55 V HN 0.185 8.367 8.190 -0.014 0.000 0.469 56 S N -0.934 114.764 115.700 -0.004 0.000 2.705 56 S HA 0.265 4.733 4.470 -0.004 0.000 0.280 56 S C -0.594 174.005 174.600 -0.002 0.000 1.174 56 S CA -1.344 56.854 58.200 -0.003 0.000 0.823 56 S CB 1.602 64.801 63.200 -0.002 0.000 1.162 56 S HN -0.266 8.043 8.310 -0.003 0.000 0.487 57 T N 4.399 118.952 114.554 -0.002 0.000 2.834 57 T HA -0.075 4.273 4.350 -0.002 0.000 0.298 57 T C 1.001 175.701 174.700 -0.001 0.000 0.966 57 T CA 2.682 64.780 62.100 -0.002 0.000 1.141 57 T CB -0.397 68.469 68.868 -0.003 0.000 0.905 57 T HN 0.342 8.581 8.240 -0.003 0.000 0.535 58 G N 6.603 115.403 108.800 0.000 0.000 2.258 58 G HA2 -0.284 3.677 3.960 0.002 0.000 0.233 58 G HA3 -0.284 3.677 3.960 0.002 0.000 0.233 58 G C -0.205 174.697 174.900 0.005 0.000 1.006 58 G CA -0.085 45.016 45.100 0.002 0.000 0.620 58 G HN 0.496 8.786 8.290 0.000 0.000 0.511 59 T N -0.280 114.277 114.554 0.004 0.000 2.663 59 T HA -0.172 4.182 4.350 0.006 0.000 0.325 59 T C -0.399 174.308 174.700 0.011 0.000 1.059 59 T CA 1.073 63.176 62.100 0.006 0.000 1.039 59 T CB 0.703 69.574 68.868 0.004 0.000 0.996 59 T HN -0.652 7.492 8.240 0.003 0.097 0.539 60 E N -0.532 119.677 120.200 0.014 0.000 2.449 60 E HA 0.085 4.450 4.350 0.024 0.000 0.278 60 E C -1.668 174.947 176.600 0.025 0.000 0.992 60 E CA -0.877 55.536 56.400 0.022 0.000 0.807 60 E CB 2.342 32.055 29.700 0.022 0.000 1.350 60 E HN 0.073 8.440 8.360 0.012 0.000 0.462 61 V N -0.022 119.915 119.914 0.038 0.000 2.888 61 V HA 0.160 4.301 4.120 0.034 0.000 0.309 61 V C -1.026 175.104 176.094 0.060 0.000 1.114 61 V CA -1.222 61.104 62.300 0.044 0.000 0.940 61 V CB 4.136 35.986 31.823 0.046 0.000 1.021 61 V HN 0.261 8.477 8.190 0.043 0.000 0.426 62 T N 9.831 124.423 114.554 0.063 0.000 2.794 62 T HA 0.152 4.543 4.350 0.068 0.000 0.304 62 T C -1.526 173.237 174.700 0.106 0.000 0.973 62 T CA 0.138 62.282 62.100 0.074 0.000 0.972 62 T CB -0.471 68.435 68.868 0.063 0.000 0.952 62 T HN 0.023 8.295 8.240 0.055 0.000 0.509 63 L N 9.652 130.944 121.223 0.114 0.000 2.265 63 L HA 0.357 4.956 4.340 0.167 -0.158 0.288 63 L C -1.257 175.694 176.870 0.135 0.000 1.058 63 L CA -0.634 54.291 54.840 0.142 0.000 0.809 63 L CB 1.011 43.156 42.059 0.143 0.000 1.179 63 L HN 0.145 8.434 8.230 0.098 0.000 0.429 64 I N 7.010 127.686 120.570 0.176 0.000 2.406 64 I HA 0.222 4.473 4.170 0.136 0.000 0.290 64 I C -1.900 174.334 176.117 0.195 0.000 0.999 64 I CA -0.837 60.574 61.300 0.184 0.000 1.124 64 I CB 1.743 39.877 38.000 0.223 0.000 1.289 64 I HN -0.047 8.290 8.210 0.211 0.000 0.441 65 A N 5.831 128.738 122.820 0.144 0.000 2.357 65 A HA 0.831 5.504 4.320 0.152 -0.262 0.295 65 A C -1.057 176.592 177.584 0.109 0.000 1.121 65 A CA -1.274 50.841 52.037 0.129 0.000 0.742 65 A CB 2.559 21.618 19.000 0.099 0.000 1.181 65 A HN 0.341 8.562 8.150 0.119 0.000 0.454 66 Q N 3.960 123.830 119.800 0.116 0.000 2.368 66 Q HA 0.314 4.694 4.340 0.067 0.000 0.263 66 Q C -0.835 175.193 176.000 0.046 0.000 1.009 66 Q CA -1.267 54.584 55.803 0.081 0.000 0.818 66 Q CB 0.693 29.489 28.738 0.096 0.000 1.239 66 Q HN 0.301 8.658 8.270 0.145 0.000 0.464 67 G N 1.955 110.771 108.800 0.026 0.000 2.350 67 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.276 67 G HA3 -0.186 3.762 3.960 -0.019 0.000 0.276 67 G C -1.684 173.215 174.900 -0.002 0.000 1.313 67 G CA -0.084 45.016 45.100 -0.001 0.000 0.903 67 G HN -0.344 7.964 8.290 0.031 0.000 0.490 68 E N -0.109 120.080 120.200 -0.018 0.000 2.132 68 E HA -0.046 4.302 4.350 -0.004 0.000 0.193 68 E C 0.492 177.086 176.600 -0.010 0.000 0.951 68 E CA 1.017 57.410 56.400 -0.013 0.000 0.843 68 E CB 0.330 30.019 29.700 -0.019 0.000 0.807 68 E HN 0.163 8.503 8.360 -0.034 0.000 0.467 69 D N -1.166 119.219 120.400 -0.025 0.000 2.403 69 D HA -0.172 4.466 4.640 -0.004 0.000 0.227 69 D C 0.337 176.652 176.300 0.025 0.000 0.995 69 D CA 1.705 55.699 54.000 -0.010 0.000 0.928 69 D CB -0.159 40.617 40.800 -0.041 0.000 0.887 69 D HN 0.294 8.636 8.370 -0.047 0.000 0.529 70 E N -2.842 117.372 120.200 0.024 0.000 2.501 70 E HA -0.336 4.057 4.350 0.071 0.000 0.203 70 E C 1.156 177.776 176.600 0.033 0.000 1.072 70 E CA 1.442 57.868 56.400 0.044 0.000 0.885 70 E CB -1.834 27.890 29.700 0.040 0.000 0.813 70 E HN 0.408 8.629 8.360 0.009 0.144 0.556 71 Q N 0.993 120.806 119.800 0.022 0.000 2.045 71 Q HA -0.412 3.935 4.340 0.011 0.000 0.206 71 Q C 1.853 177.856 176.000 0.005 0.000 0.991 71 Q CA 3.370 59.180 55.803 0.012 0.000 0.851 71 Q CB -0.350 28.392 28.738 0.007 0.000 0.911 71 Q HN -0.633 7.513 8.270 0.020 0.136 0.418 72 E N -1.913 118.290 120.200 0.005 0.000 2.219 72 E HA -0.339 3.991 4.350 -0.034 0.000 0.198 72 E C 1.799 178.372 176.600 -0.046 0.000 0.998 72 E CA 2.789 59.173 56.400 -0.025 0.000 0.818 72 E CB -0.701 28.984 29.700 -0.025 0.000 0.741 72 E HN -0.423 7.950 8.360 0.021 0.000 0.477 73 A N -0.895 121.916 122.820 -0.015 0.000 1.855 73 A HA -0.176 4.108 4.320 -0.060 0.000 0.215 73 A C 2.253 179.832 177.584 -0.008 0.000 1.191 73 A CA 2.987 55.014 52.037 -0.018 0.000 0.613 73 A CB -0.559 18.456 19.000 0.025 0.000 0.829 73 A HN -0.347 7.645 8.150 0.012 0.166 0.442 74 L N -4.073 117.154 121.223 0.006 0.000 2.162 74 L HA -0.259 4.091 4.340 0.017 0.000 0.205 74 L C 2.026 178.900 176.870 0.006 0.000 1.086 74 L CA 2.394 57.241 54.840 0.012 0.000 0.778 74 L CB -0.156 41.913 42.059 0.017 0.000 0.928 74 L HN -0.765 7.472 8.230 0.011 0.000 0.446 75 E N -1.274 118.926 120.200 -0.000 0.000 2.001 75 E HA -0.279 4.074 4.350 0.004 0.000 0.193 75 E C 2.403 179.002 176.600 -0.003 0.000 0.994 75 E CA 3.064 59.464 56.400 -0.001 0.000 0.815 75 E CB 0.279 29.975 29.700 -0.005 0.000 0.770 75 E HN 0.444 8.690 8.360 -0.002 0.112 0.453 76 K N -0.624 119.761 120.400 -0.024 0.000 2.020 76 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 76 K C 2.284 178.874 176.600 -0.016 0.000 1.038 76 K CA 2.422 58.690 56.287 -0.032 0.000 0.947 76 K CB -0.163 32.281 32.500 -0.093 0.000 0.744 76 K HN -0.830 7.305 8.250 -0.035 0.094 0.442 77 L N -1.294 119.877 121.223 -0.086 0.000 2.081 77 L HA -0.417 3.853 4.340 -0.116 0.000 0.212 77 L C 2.116 179.001 176.870 0.025 0.000 1.080 77 L CA 3.349 58.133 54.840 -0.093 0.000 0.754 77 L CB -0.382 41.561 42.059 -0.194 0.000 0.893 77 L HN 0.249 8.407 8.230 -0.120 0.000 0.433 78 A N -1.755 121.078 122.820 0.022 0.000 1.855 78 A HA -0.285 4.062 4.320 0.045 0.000 0.215 78 A C 1.631 179.242 177.584 0.045 0.000 1.191 78 A CA 2.980 55.039 52.037 0.037 0.000 0.613 78 A CB -1.139 17.876 19.000 0.026 0.000 0.829 78 A HN -0.346 7.787 8.150 0.002 0.018 0.442 79 A N -1.832 121.017 122.820 0.049 0.000 1.969 79 A HA -0.228 4.108 4.320 0.027 0.000 0.218 79 A C 1.619 179.244 177.584 0.068 0.000 1.169 79 A CA 2.526 54.592 52.037 0.048 0.000 0.635 79 A CB -0.570 18.459 19.000 0.048 0.000 0.810 79 A HN -0.652 7.523 8.150 0.042 0.000 0.445 80 Y N -0.321 119.961 120.300 -0.030 0.000 2.153 80 Y HA -0.301 4.237 4.550 -0.019 0.000 0.289 80 Y C 2.407 178.306 175.900 -0.002 0.000 1.127 80 Y CA 3.521 61.605 58.100 -0.026 0.000 1.131 80 Y CB 0.455 38.880 38.460 -0.059 0.000 0.995 80 Y HN 0.551 8.818 8.280 0.190 0.127 0.505 81 V N -0.716 119.266 119.914 0.114 0.000 3.026 81 V HA -0.413 3.746 4.120 0.065 0.000 0.265 81 V C 0.964 177.051 176.094 -0.012 0.000 1.121 81 V CA 2.811 65.151 62.300 0.066 0.000 1.142 81 V CB -0.180 31.721 31.823 0.129 0.000 0.730 81 V HN 0.322 8.504 8.190 0.185 0.119 0.503 82 Q N -1.682 118.102 119.800 -0.027 0.000 2.319 82 Q HA -0.024 4.302 4.340 -0.023 0.000 0.202 82 Q C -0.580 175.376 176.000 -0.073 0.000 0.896 82 Q CA -0.166 55.617 55.803 -0.033 0.000 0.942 82 Q CB 0.417 29.149 28.738 -0.009 0.000 1.083 82 Q HN -0.460 7.623 8.270 -0.010 0.182 0.510 83 E N -3.549 116.563 120.200 -0.147 0.000 2.365 83 E HA -0.472 3.712 4.350 -0.275 0.000 0.237 83 E C -0.742 175.800 176.600 -0.096 0.000 1.238 83 E CA 1.148 57.441 56.400 -0.178 0.000 0.718 83 E CB -2.785 26.821 29.700 -0.157 0.000 1.218 83 E HN 0.178 8.214 8.360 -0.192 0.209 0.387 84 E N -0.473 119.690 120.200 -0.062 0.000 2.442 84 E HA -0.240 4.093 4.350 -0.028 0.000 0.262 84 E C -0.411 176.172 176.600 -0.028 0.000 1.004 84 E CA 1.045 57.426 56.400 -0.032 0.000 0.928 84 E CB 0.956 30.648 29.700 -0.012 0.000 0.937 84 E HN -0.689 7.618 8.360 -0.061 0.016 0.446 85 V N 0.000 119.902 119.914 -0.020 0.000 2.409 85 V HA 0.000 4.109 4.120 -0.019 0.000 0.244 85 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 85 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 85 V HN 0.000 8.179 8.190 -0.018 0.000 0.556