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 1qfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKEFHIVA ETGIHARPAT LLVQTASKFN SDINLEYKGK SVNLKSIMGV DATA SEQUENCE MSLGVGQGSD VTITVDGADE AEGMAAIVET LQKEGLAEQ 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 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 2.492 122.697 120.200 0.008 0.000 2.308 2 E HA 0.388 4.740 4.350 0.003 0.000 0.275 2 E C -2.207 174.404 176.600 0.019 0.000 0.890 2 E CA -1.099 55.305 56.400 0.007 0.000 0.754 2 E CB 4.511 34.211 29.700 0.000 0.000 1.207 2 E HN 0.788 9.045 8.360 0.012 0.109 0.426 3 K N 2.591 122.999 120.400 0.013 0.000 2.156 3 K HA 0.123 4.475 4.320 0.053 0.000 0.250 3 K C -1.598 175.002 176.600 0.000 0.000 0.955 3 K CA -1.416 54.886 56.287 0.025 0.000 0.855 3 K CB 1.724 34.236 32.500 0.019 0.000 1.101 3 K HN 0.230 8.480 8.250 0.001 0.000 0.434 4 K N 3.799 124.216 120.400 0.029 0.000 2.613 4 K HA 0.294 4.482 4.320 -0.221 0.000 0.248 4 K C -1.580 174.819 176.600 -0.336 0.000 0.959 4 K CA -0.935 55.281 56.287 -0.119 0.000 0.855 4 K CB 2.813 35.395 32.500 0.137 0.000 1.143 4 K HN 1.146 9.301 8.250 0.104 0.157 0.437 5 E N 6.326 126.195 120.200 -0.551 0.000 2.345 5 E HA -0.090 4.273 4.350 -0.106 -0.077 0.259 5 E C -0.970 175.056 176.600 -0.956 0.000 1.117 5 E CA 1.336 57.482 56.400 -0.424 0.000 0.913 5 E CB 1.035 30.613 29.700 -0.204 0.000 1.057 5 E HN 0.311 8.397 8.360 -0.457 0.000 0.432 6 F N -4.205 115.781 119.950 0.061 0.000 3.052 6 F HA 0.203 4.774 4.527 0.073 0.000 0.323 6 F C -1.942 173.934 175.800 0.127 0.000 1.178 6 F CA -0.613 57.433 58.000 0.076 0.000 0.892 6 F CB 4.391 43.422 39.000 0.052 0.000 1.416 6 F HN 0.711 8.962 8.300 0.125 0.123 0.488 7 H N -0.829 118.370 119.070 0.215 0.000 2.865 7 H HA 0.222 4.919 4.556 0.079 -0.093 0.362 7 H C -1.456 173.901 175.328 0.048 0.000 1.114 7 H CA -1.131 54.975 56.048 0.096 0.000 1.208 7 H CB 3.534 33.337 29.762 0.068 0.000 1.727 7 H HN 0.254 8.806 8.280 0.453 0.000 0.534 8 I N 5.181 125.479 120.570 -0.453 0.000 2.587 8 I HA 0.155 4.572 4.170 -0.155 -0.340 0.284 8 I C 0.474 176.399 176.117 -0.321 0.000 1.134 8 I CA -1.538 59.552 61.300 -0.349 0.000 1.410 8 I CB -1.622 36.163 38.000 -0.359 0.000 1.392 8 I HN 1.228 8.968 8.210 -0.544 0.143 0.545 9 V N 1.384 121.299 119.914 0.003 0.000 3.477 9 V HA 0.456 4.713 4.120 0.227 0.000 0.297 9 V C -0.452 175.663 176.094 0.036 0.000 1.433 9 V CA -0.760 61.615 62.300 0.125 0.000 1.052 9 V CB 0.877 32.807 31.823 0.178 0.000 0.895 9 V HN 0.509 8.592 8.190 -0.003 0.105 0.438 10 A N -0.925 121.880 122.820 -0.025 0.000 2.132 10 A HA -0.004 4.308 4.320 -0.006 0.005 0.213 10 A C -0.150 177.424 177.584 -0.017 0.000 1.154 10 A CA 0.496 52.517 52.037 -0.026 0.000 0.753 10 A CB 0.744 19.706 19.000 -0.063 0.000 0.826 10 A HN -0.749 7.310 8.150 -0.066 0.052 0.469 11 E N -5.620 114.558 120.200 -0.037 0.000 2.885 11 E HA -0.422 4.163 4.350 -0.053 -0.267 0.267 11 E C -0.187 176.413 176.600 -0.001 0.000 1.100 11 E CA 1.556 57.941 56.400 -0.024 0.000 0.779 11 E CB -2.702 27.002 29.700 0.007 0.000 1.383 11 E HN -0.071 8.219 8.360 -0.069 0.029 0.443 12 T N -0.640 113.917 114.554 0.004 0.000 2.706 12 T HA -0.151 4.253 4.350 0.090 0.000 0.255 12 T C 0.478 175.243 174.700 0.108 0.000 1.048 12 T CA 1.623 63.773 62.100 0.084 0.000 1.153 12 T CB 0.552 69.496 68.868 0.127 0.000 0.865 12 T HN 0.047 8.201 8.240 -0.031 0.067 0.414 13 G N -1.688 107.137 108.800 0.041 0.000 2.665 13 G HA2 -0.116 3.890 3.960 -0.017 0.000 0.220 13 G HA3 -0.116 3.913 3.960 0.116 0.000 0.220 13 G C -1.584 173.305 174.900 -0.017 0.000 1.002 13 G CA -0.411 44.715 45.100 0.043 0.000 0.893 13 G HN -0.489 7.768 8.290 -0.055 0.000 0.586 14 I N -1.234 119.234 120.570 -0.170 0.000 3.704 14 I HA -0.379 3.581 4.170 -0.351 0.000 0.126 14 I C -1.267 174.753 176.117 -0.161 0.000 1.017 14 I CA -0.345 60.810 61.300 -0.241 0.000 2.740 14 I CB -1.114 36.772 38.000 -0.190 0.000 1.302 14 I HN -0.194 7.900 8.210 -0.192 0.000 0.342 15 H N -0.567 118.477 119.070 -0.043 0.000 2.530 15 H HA 0.251 4.791 4.556 -0.028 0.000 0.342 15 H C 0.987 176.298 175.328 -0.030 0.000 1.312 15 H CA -2.316 53.713 56.048 -0.031 0.000 1.376 15 H CB 0.838 30.584 29.762 -0.026 0.000 1.692 15 H HN -0.696 6.883 8.280 -1.167 0.000 0.622 16 A N 1.508 124.407 122.820 0.131 0.000 1.971 16 A HA -0.397 3.936 4.320 0.021 0.000 0.222 16 A C 1.971 179.581 177.584 0.043 0.000 1.182 16 A CA 3.313 55.386 52.037 0.060 0.000 0.649 16 A CB -0.386 18.648 19.000 0.057 0.000 0.818 16 A HN 0.651 8.897 8.150 0.160 0.000 0.458 17 R N -2.290 118.292 120.500 0.136 0.000 2.092 17 R HA -0.205 4.169 4.340 0.056 0.000 0.226 17 R C -0.386 175.860 176.300 -0.089 0.000 1.140 17 R CA 4.020 60.167 56.100 0.078 0.000 0.910 17 R CB -2.469 27.990 30.300 0.265 0.000 0.822 17 R HN -0.533 7.940 8.270 0.363 0.015 0.433 18 P HA 0.060 4.368 4.420 -0.188 0.000 0.220 18 P C 0.808 177.980 177.300 -0.215 0.000 1.152 18 P CA 2.230 65.159 63.100 -0.286 0.000 0.812 18 P CB -0.365 31.075 31.700 -0.433 0.000 0.792 19 A N -1.522 121.171 122.820 -0.212 0.000 1.865 19 A HA -0.248 3.991 4.320 -0.135 0.000 0.217 19 A C 1.864 179.395 177.584 -0.088 0.000 1.191 19 A CA 3.722 55.683 52.037 -0.127 0.000 0.623 19 A CB -0.747 18.207 19.000 -0.077 0.000 0.826 19 A HN 1.029 8.931 8.150 -0.268 0.088 0.444 20 T N 0.970 115.481 114.554 -0.071 0.000 2.857 20 T HA -0.337 3.978 4.350 -0.058 0.000 0.266 20 T C 1.853 176.508 174.700 -0.075 0.000 1.048 20 T CA 3.772 65.835 62.100 -0.061 0.000 1.139 20 T CB -0.210 68.632 68.868 -0.042 0.000 0.874 20 T HN -0.661 7.417 8.240 -0.064 0.124 0.455 21 L N 2.311 123.485 121.223 -0.081 0.000 2.010 21 L HA -0.417 3.881 4.340 -0.070 0.000 0.219 21 L C 1.526 178.344 176.870 -0.087 0.000 1.077 21 L CA 3.526 58.318 54.840 -0.081 0.000 0.773 21 L CB -0.244 41.762 42.059 -0.087 0.000 0.892 21 L HN -0.223 7.886 8.230 -0.086 0.070 0.436 22 L N -5.531 115.636 121.223 -0.093 0.000 2.023 22 L HA -0.226 4.065 4.340 -0.081 0.000 0.205 22 L C 1.739 178.559 176.870 -0.083 0.000 1.073 22 L CA 3.339 58.127 54.840 -0.086 0.000 0.745 22 L CB -0.975 41.029 42.059 -0.092 0.000 0.900 22 L HN -0.645 7.536 8.230 -0.101 -0.011 0.435 23 V N -1.375 118.492 119.914 -0.078 0.000 2.287 23 V HA -0.545 3.536 4.120 -0.065 0.000 0.248 23 V C 1.540 177.560 176.094 -0.124 0.000 1.053 23 V CA 4.407 66.660 62.300 -0.079 0.000 1.027 23 V CB -0.125 31.664 31.823 -0.057 0.000 0.646 23 V HN -0.555 7.590 8.190 -0.075 0.000 0.447 24 Q N -0.243 119.486 119.800 -0.118 0.000 2.135 24 Q HA -0.285 3.976 4.340 -0.132 0.000 0.204 24 Q C 1.948 177.813 176.000 -0.226 0.000 0.981 24 Q CA 2.909 58.628 55.803 -0.139 0.000 0.856 24 Q CB -0.511 28.168 28.738 -0.099 0.000 0.902 24 Q HN 1.126 9.155 8.270 -0.096 0.184 0.425 25 T N -0.522 113.898 114.554 -0.222 0.000 3.035 25 T HA -0.132 3.995 4.350 -0.372 0.000 0.259 25 T C 0.930 175.213 174.700 -0.694 0.000 1.078 25 T CA 2.493 64.402 62.100 -0.319 0.000 1.132 25 T CB 0.412 69.228 68.868 -0.087 0.000 0.900 25 T HN -0.549 7.491 8.240 -0.153 0.109 0.480 26 A N 0.871 123.478 122.820 -0.354 0.000 1.943 26 A HA -0.017 4.310 4.320 0.012 0.000 0.213 26 A C 0.389 177.779 177.584 -0.324 0.000 1.181 26 A CA 1.821 53.735 52.037 -0.205 0.000 0.653 26 A CB 0.155 19.163 19.000 0.014 0.000 0.833 26 A HN 0.588 8.385 8.150 -0.208 0.228 0.451 27 S N -3.029 112.500 115.700 -0.285 0.000 2.849 27 S HA 0.009 4.401 4.470 -0.130 0.000 0.244 27 S C -0.917 173.520 174.600 -0.272 0.000 1.297 27 S CA -0.226 57.855 58.200 -0.199 0.000 1.241 27 S CB -1.166 61.965 63.200 -0.115 0.000 0.958 27 S HN 0.489 8.487 8.310 -0.249 0.162 0.489 28 K N -0.683 119.414 120.400 -0.505 0.000 2.684 28 K HA 0.156 4.346 4.320 -0.216 0.000 0.189 28 K C -0.784 175.616 176.600 -0.334 0.000 1.154 28 K CA -0.540 55.495 56.287 -0.419 0.000 1.109 28 K CB -0.254 31.993 32.500 -0.422 0.000 0.826 28 K HN -0.625 7.044 8.250 -0.816 0.092 0.501 29 F N -1.311 118.638 119.950 -0.002 0.000 2.508 29 F HA 0.125 4.762 4.527 -0.000 -0.109 0.325 29 F C -0.386 175.416 175.800 0.003 0.000 1.090 29 F CA -2.841 55.159 58.000 0.001 0.000 0.945 29 F CB 1.719 40.720 39.000 0.003 0.000 1.156 29 F HN -0.882 7.319 8.300 -0.164 0.000 0.463 30 N N 1.977 120.799 118.700 0.203 0.000 2.571 30 N HA -0.156 4.636 4.740 0.087 0.000 0.189 30 N C -0.481 175.086 175.510 0.095 0.000 1.154 30 N CA 1.757 54.872 53.050 0.108 0.000 0.907 30 N CB 0.601 39.133 38.487 0.075 0.000 0.977 30 N HN 0.329 9.190 8.380 0.215 -0.352 0.449 31 S N -2.401 113.378 115.700 0.131 0.000 2.767 31 S HA 0.071 4.578 4.470 0.061 -0.000 0.300 31 S C -1.435 173.230 174.600 0.109 0.000 1.123 31 S CA -0.438 57.816 58.200 0.090 0.000 0.992 31 S CB 2.372 65.601 63.200 0.048 0.000 1.138 31 S HN -0.801 7.537 8.310 0.214 0.100 0.550 32 D N 2.563 123.010 120.400 0.078 0.000 2.441 32 D HA 0.245 4.932 4.640 0.078 0.000 0.221 32 D C -1.640 174.717 176.300 0.095 0.000 1.156 32 D CA 0.120 54.166 54.000 0.076 0.000 0.896 32 D CB 0.237 41.068 40.800 0.051 0.000 1.028 32 D HN 1.002 9.220 8.370 0.057 0.186 0.509 33 I N 5.136 125.786 120.570 0.133 0.000 2.436 33 I HA 0.800 5.359 4.170 0.128 -0.311 0.289 33 I C -2.162 174.025 176.117 0.117 0.000 1.010 33 I CA -2.268 59.126 61.300 0.158 0.000 1.098 33 I CB 2.850 41.028 38.000 0.296 0.000 1.266 33 I HN -0.414 7.879 8.210 0.138 0.000 0.434 34 N N 7.515 126.276 118.700 0.102 0.000 2.902 34 N HA 0.290 5.070 4.740 0.066 0.000 0.268 34 N C -2.311 173.254 175.510 0.092 0.000 1.450 34 N CA -1.189 51.908 53.050 0.079 0.000 0.819 34 N CB 4.300 42.826 38.487 0.064 0.000 1.540 34 N HN 0.226 8.569 8.380 0.108 0.102 0.545 35 L N -2.092 119.179 121.223 0.080 0.000 2.346 35 L HA 0.800 5.338 4.340 0.122 -0.125 0.274 35 L C -1.865 175.068 176.870 0.105 0.000 1.007 35 L CA -1.238 53.660 54.840 0.096 0.000 0.818 35 L CB 4.027 46.127 42.059 0.069 0.000 1.284 35 L HN 0.621 8.856 8.230 0.066 0.034 0.424 36 E N 4.342 124.620 120.200 0.130 0.000 2.216 36 E HA 0.759 5.531 4.350 0.116 -0.352 0.260 36 E C -2.260 174.460 176.600 0.199 0.000 0.880 36 E CA -2.016 54.462 56.400 0.131 0.000 0.765 36 E CB 3.976 33.733 29.700 0.095 0.000 1.174 36 E HN 1.397 9.746 8.360 0.148 0.100 0.417 37 Y N 9.118 129.435 120.300 0.030 0.000 2.328 37 Y HA 0.265 4.833 4.550 0.030 0.000 0.336 37 Y C -0.467 175.444 175.900 0.018 0.000 0.960 37 Y CA -2.177 55.937 58.100 0.023 0.000 1.134 37 Y CB 2.338 40.806 38.460 0.012 0.000 1.166 37 Y HN 0.645 8.987 8.280 0.218 0.069 0.464 38 K N 5.888 126.289 120.400 0.002 0.000 3.584 38 K HA -0.383 3.889 4.320 -0.079 0.000 0.300 38 K C -0.526 176.022 176.600 -0.087 0.000 1.285 38 K CA 1.492 57.660 56.287 -0.198 0.000 1.008 38 K CB -0.970 31.183 32.500 -0.577 0.000 1.271 38 K HN 0.875 9.305 8.250 0.300 0.000 0.447 39 G N -3.848 104.938 108.800 -0.023 0.000 2.227 39 G HA2 -0.321 3.893 3.960 0.016 0.000 0.168 39 G HA3 -0.321 3.626 3.960 -0.022 0.000 0.168 39 G C -1.686 173.213 174.900 -0.003 0.000 1.006 39 G CA -0.424 44.672 45.100 -0.007 0.000 0.684 39 G HN -0.068 8.263 8.290 0.025 -0.026 0.489 40 K N 2.010 122.405 120.400 -0.009 0.000 2.264 40 K HA 0.196 4.518 4.320 0.002 0.000 0.277 40 K C -1.389 175.240 176.600 0.048 0.000 1.067 40 K CA -0.873 55.417 56.287 0.006 0.000 0.900 40 K CB 0.618 33.107 32.500 -0.020 0.000 1.124 40 K HN -0.412 7.695 8.250 -0.030 0.126 0.469 41 S N 8.100 123.826 115.700 0.042 0.000 2.422 41 S HA 0.667 5.398 4.470 0.073 -0.217 0.308 41 S C -0.846 173.782 174.600 0.046 0.000 1.097 41 S CA -1.364 56.869 58.200 0.055 0.000 1.099 41 S CB 0.343 63.573 63.200 0.050 0.000 0.976 41 S HN 0.376 8.703 8.310 0.029 0.000 0.471 42 V N 3.769 123.715 119.914 0.052 0.000 3.012 42 V HA 0.453 4.595 4.120 0.036 0.000 0.307 42 V C -1.689 174.429 176.094 0.041 0.000 1.166 42 V CA -2.294 60.030 62.300 0.041 0.000 0.974 42 V CB 4.330 36.174 31.823 0.036 0.000 1.040 42 V HN 1.024 9.151 8.190 0.064 0.102 0.428 43 N N 5.251 123.970 118.700 0.033 0.000 2.257 43 N HA -0.262 4.742 4.740 0.036 -0.242 0.289 43 N C 1.334 176.856 175.510 0.019 0.000 1.348 43 N CA 1.053 54.119 53.050 0.027 0.000 1.054 43 N CB -1.916 36.581 38.487 0.017 0.000 1.478 43 N HN 0.375 8.772 8.380 0.029 0.000 0.486 44 L N -2.094 119.144 121.223 0.025 0.000 2.251 44 L HA -0.530 3.831 4.340 0.023 -0.007 0.226 44 L C 1.034 177.902 176.870 -0.004 0.000 1.103 44 L CA 3.400 58.248 54.840 0.013 0.000 0.827 44 L CB -1.748 40.314 42.059 0.005 0.000 0.907 44 L HN -0.046 8.302 8.230 0.038 -0.095 0.449 45 K N -3.071 117.321 120.400 -0.013 0.000 2.589 45 K HA -0.219 4.084 4.320 -0.028 0.000 0.192 45 K C 0.676 177.271 176.600 -0.009 0.000 1.029 45 K CA -0.067 56.206 56.287 -0.022 0.000 1.031 45 K CB -0.688 31.790 32.500 -0.036 0.000 0.821 45 K HN -0.222 8.004 8.250 -0.012 0.017 0.502 46 S N 1.512 117.213 115.700 0.002 0.000 4.087 46 S HA 0.093 4.566 4.470 0.004 0.000 0.213 46 S C 0.108 174.714 174.600 0.011 0.000 1.415 46 S CA -2.056 56.148 58.200 0.008 0.000 0.893 46 S CB -1.047 62.162 63.200 0.015 0.000 1.529 46 S HN 0.677 8.737 8.310 0.007 0.255 0.457 47 I N 8.016 128.589 120.570 0.005 0.000 2.091 47 I HA -0.530 3.645 4.170 0.009 0.000 0.240 47 I C 1.173 177.298 176.117 0.015 0.000 1.046 47 I CA 3.897 65.202 61.300 0.008 0.000 1.306 47 I CB -0.008 37.995 38.000 0.004 0.000 1.018 47 I HN -0.419 7.755 8.210 0.000 0.036 0.404 48 M N -2.227 117.380 119.600 0.012 0.000 2.352 48 M HA -0.494 3.993 4.480 0.013 0.000 0.260 48 M C 2.048 178.359 176.300 0.019 0.000 1.068 48 M CA 4.222 59.530 55.300 0.013 0.000 1.082 48 M CB -1.587 31.019 32.600 0.010 0.000 1.262 48 M HN -0.279 8.016 8.290 0.009 0.000 0.444 49 G N -1.135 107.677 108.800 0.020 0.000 2.459 49 G HA2 -0.331 3.642 3.960 0.022 0.000 0.217 49 G HA3 -0.331 3.644 3.960 0.025 0.000 0.217 49 G C 1.447 176.370 174.900 0.040 0.000 1.183 49 G CA 1.880 46.996 45.100 0.026 0.000 0.776 49 G HN -0.685 7.615 8.290 0.017 0.000 0.552 50 V N 3.866 123.804 119.914 0.041 0.000 2.255 50 V HA -0.543 3.626 4.120 0.081 0.000 0.247 50 V C 2.562 178.691 176.094 0.058 0.000 1.051 50 V CA 4.425 66.758 62.300 0.055 0.000 1.018 50 V CB -0.045 31.798 31.823 0.034 0.000 0.641 50 V HN 0.871 8.956 8.190 0.031 0.124 0.445 51 M N -0.238 119.385 119.600 0.039 0.000 2.151 51 M HA -0.475 4.027 4.480 0.036 0.000 0.256 51 M C 2.104 178.433 176.300 0.048 0.000 1.072 51 M CA 2.866 58.189 55.300 0.037 0.000 1.090 51 M CB -1.067 31.548 32.600 0.026 0.000 1.294 51 M HN 0.928 9.065 8.290 0.030 0.170 0.415 52 S N -3.271 112.454 115.700 0.042 0.000 2.419 52 S HA -0.273 4.218 4.470 0.035 0.000 0.235 52 S C 1.100 175.737 174.600 0.062 0.000 1.019 52 S CA 2.281 60.505 58.200 0.039 0.000 0.982 52 S CB 0.229 63.443 63.200 0.023 0.000 0.789 52 S HN -0.404 7.927 8.310 0.035 0.000 0.490 53 L N -0.885 120.396 121.223 0.096 0.000 2.292 53 L HA 0.101 4.516 4.340 0.124 0.000 0.196 53 L C 0.611 177.657 176.870 0.294 0.000 1.246 53 L CA 0.706 55.662 54.840 0.194 0.000 0.864 53 L CB 1.010 43.201 42.059 0.219 0.000 1.044 53 L HN -0.401 7.715 8.230 0.085 0.165 0.504 54 G N -3.304 105.627 108.800 0.217 0.000 2.999 54 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.686 54 G HA3 -0.300 3.691 3.960 0.051 0.000 0.686 54 G C -1.713 173.123 174.900 -0.108 0.000 1.551 54 G CA -0.201 44.934 45.100 0.057 0.000 1.126 54 G HN -0.260 8.096 8.290 0.190 0.048 0.603 55 V N -0.138 119.582 119.914 -0.323 0.000 3.139 55 V HA 0.217 3.943 4.120 -0.657 0.000 0.310 55 V C -1.134 174.794 176.094 -0.277 0.000 1.260 55 V CA -1.694 60.269 62.300 -0.560 0.000 1.064 55 V CB 2.875 34.192 31.823 -0.843 0.000 1.160 55 V HN -0.052 8.000 8.190 -0.229 0.000 0.470 56 G N -2.511 106.126 108.800 -0.272 0.000 2.033 56 G HA2 -0.020 3.858 3.960 -0.162 0.000 0.088 56 G HA3 -0.020 3.924 3.960 -0.096 -0.041 0.088 56 G C -1.203 173.611 174.900 -0.143 0.000 0.790 56 G CA 0.752 45.755 45.100 -0.160 0.000 1.131 56 G HN -0.020 8.059 8.290 -0.352 0.000 0.361 57 Q N 4.832 124.584 119.800 -0.080 0.000 2.814 57 Q HA -0.432 3.891 4.340 -0.028 0.000 0.310 57 Q C 0.502 176.454 176.000 -0.080 0.000 1.277 57 Q CA 0.892 56.667 55.803 -0.047 0.000 1.082 57 Q CB -2.021 26.713 28.738 -0.008 0.000 1.242 57 Q HN 0.201 8.439 8.270 -0.053 0.000 0.464 58 G N 3.016 111.752 108.800 -0.106 0.000 2.360 58 G HA2 -0.414 3.694 3.960 -0.221 0.000 0.302 58 G HA3 -0.414 3.587 3.960 0.068 0.000 0.302 58 G C -0.240 174.363 174.900 -0.495 0.000 0.985 58 G CA 0.559 45.551 45.100 -0.181 0.000 0.767 58 G HN 0.074 8.329 8.290 -0.076 -0.010 0.513 59 S N -0.440 115.043 115.700 -0.362 0.000 2.546 59 S HA -0.230 4.166 4.470 -0.122 0.000 0.290 59 S C -0.672 173.655 174.600 -0.454 0.000 1.290 59 S CA 1.575 59.583 58.200 -0.321 0.000 1.069 59 S CB 0.728 63.679 63.200 -0.415 0.000 0.846 59 S HN -0.470 7.522 8.310 -0.272 0.154 0.495 60 D N 2.374 122.692 120.400 -0.137 0.000 2.193 60 D HA 0.110 4.792 4.640 -0.061 -0.079 0.249 60 D C -1.336 175.031 176.300 0.112 0.000 1.034 60 D CA -0.839 53.182 54.000 0.034 0.000 0.902 60 D CB 2.714 43.661 40.800 0.244 0.000 1.182 60 D HN -0.016 8.385 8.370 0.053 0.000 0.436 61 V N -6.587 113.406 119.914 0.131 0.000 3.181 61 V HA 0.710 5.038 4.120 0.271 -0.046 0.307 61 V C -2.014 174.197 176.094 0.194 0.000 1.310 61 V CA -2.821 59.587 62.300 0.180 0.000 1.067 61 V CB 3.144 35.017 31.823 0.085 0.000 1.081 61 V HN 0.814 8.959 8.190 0.158 0.139 0.453 62 T N 1.058 115.724 114.554 0.187 0.000 2.916 62 T HA 0.242 4.786 4.350 0.178 -0.087 0.298 62 T C -2.254 172.570 174.700 0.207 0.000 1.031 62 T CA -0.261 61.940 62.100 0.167 0.000 0.993 62 T CB 2.562 71.480 68.868 0.084 0.000 1.045 62 T HN 1.012 9.245 8.240 0.183 0.117 0.454 63 I N 5.998 126.748 120.570 0.300 0.000 2.707 63 I HA 0.829 5.303 4.170 0.195 -0.187 0.309 63 I C -1.408 174.824 176.117 0.191 0.000 1.001 63 I CA -2.195 59.271 61.300 0.276 0.000 1.129 63 I CB 4.553 42.779 38.000 0.376 0.000 1.308 63 I HN 1.326 9.614 8.210 0.349 0.131 0.466 64 T N 6.836 121.478 114.554 0.148 0.000 2.909 64 T HA 0.272 4.679 4.350 0.094 0.000 0.299 64 T C -2.246 172.516 174.700 0.102 0.000 1.073 64 T CA -0.428 61.734 62.100 0.104 0.000 0.999 64 T CB 2.657 71.570 68.868 0.076 0.000 1.098 64 T HN 0.802 9.030 8.240 0.144 0.098 0.477 65 V N 4.563 124.521 119.914 0.073 0.000 2.612 65 V HA 0.524 4.781 4.120 0.078 -0.090 0.301 65 V C -3.104 173.009 176.094 0.031 0.000 1.059 65 V CA -1.572 60.761 62.300 0.054 0.000 0.886 65 V CB 3.630 35.466 31.823 0.022 0.000 1.007 65 V HN 1.136 9.244 8.190 0.059 0.118 0.426 66 D N 7.466 127.887 120.400 0.034 0.000 2.936 66 D HA 0.340 4.988 4.640 0.013 0.000 0.238 66 D C -1.062 175.252 176.300 0.023 0.000 1.248 66 D CA -1.039 52.975 54.000 0.023 0.000 0.903 66 D CB 3.367 44.183 40.800 0.026 0.000 1.544 66 D HN 0.417 8.762 8.370 0.051 0.056 0.543 67 G N 1.491 110.298 108.800 0.011 0.000 2.265 67 G HA2 -0.256 3.711 3.960 0.012 0.000 0.246 67 G HA3 -0.256 3.717 3.960 0.022 0.000 0.246 67 G C -1.694 173.205 174.900 -0.001 0.000 1.299 67 G CA -0.159 44.948 45.100 0.012 0.000 1.117 67 G HN -0.043 8.250 8.290 0.005 0.000 0.485 68 A N 0.380 123.201 122.820 0.003 0.000 1.832 68 A HA -0.089 4.225 4.320 -0.011 0.000 0.214 68 A C 1.737 179.302 177.584 -0.032 0.000 1.204 68 A CA 2.363 54.395 52.037 -0.008 0.000 0.606 68 A CB 0.309 19.312 19.000 0.004 0.000 0.849 68 A HN 0.479 8.638 8.150 0.014 0.000 0.445 69 D N -1.847 118.534 120.400 -0.030 0.000 2.190 69 D HA -0.343 4.235 4.640 -0.103 0.000 0.200 69 D C 2.230 178.416 176.300 -0.190 0.000 0.992 69 D CA 3.554 57.489 54.000 -0.108 0.000 0.854 69 D CB -0.237 40.527 40.800 -0.059 0.000 0.936 69 D HN -0.025 8.349 8.370 0.007 0.000 0.462 70 E N -0.181 119.955 120.200 -0.107 0.000 2.549 70 E HA -0.573 3.731 4.350 -0.077 0.000 0.249 70 E C 1.541 178.056 176.600 -0.143 0.000 1.084 70 E CA 2.874 59.218 56.400 -0.094 0.000 1.243 70 E CB -1.742 27.933 29.700 -0.042 0.000 1.105 70 E HN 0.474 8.699 8.360 -0.050 0.104 0.477 71 A N -0.855 121.891 122.820 -0.123 0.000 1.828 71 A HA -0.344 3.924 4.320 -0.087 0.000 0.215 71 A C 1.982 179.449 177.584 -0.194 0.000 1.203 71 A CA 3.061 55.028 52.037 -0.116 0.000 0.614 71 A CB -0.925 18.029 19.000 -0.076 0.000 0.844 71 A HN -0.568 7.535 8.150 -0.096 -0.011 0.445 72 E N -0.356 119.708 120.200 -0.226 0.000 2.070 72 E HA -0.353 3.880 4.350 -0.196 0.000 0.197 72 E C 2.234 178.423 176.600 -0.685 0.000 1.004 72 E CA 2.248 58.469 56.400 -0.297 0.000 0.805 72 E CB -0.959 28.621 29.700 -0.199 0.000 0.744 72 E HN 0.277 8.532 8.360 -0.174 0.000 0.451 73 G N -1.210 106.934 108.800 -1.092 0.000 2.679 73 G HA2 -0.407 -0.404 3.960 -6.594 0.000 0.217 73 G HA3 -0.407 2.648 3.960 -1.508 0.000 0.217 73 G C 1.259 175.481 174.900 -1.131 0.000 1.267 73 G CA 2.382 45.998 45.100 -2.475 0.000 0.799 73 G HN 0.481 8.175 8.290 -0.695 0.179 0.606 74 M N 1.665 121.020 119.600 -0.408 0.000 2.149 74 M HA -0.412 4.078 4.480 0.016 0.000 0.261 74 M C 1.909 178.161 176.300 -0.080 0.000 1.064 74 M CA 2.313 57.557 55.300 -0.092 0.000 1.102 74 M CB -1.098 31.506 32.600 0.007 0.000 1.369 74 M HN -0.400 7.686 8.290 -0.341 0.000 0.408 75 A N -0.086 122.646 122.820 -0.147 0.000 1.881 75 A HA -0.501 3.801 4.320 -0.030 0.000 0.219 75 A C 1.768 179.325 177.584 -0.046 0.000 1.215 75 A CA 3.140 55.129 52.037 -0.081 0.000 0.648 75 A CB -1.402 17.535 19.000 -0.104 0.000 0.832 75 A HN 0.611 8.446 8.150 -0.224 0.180 0.455 76 A N -1.455 121.344 122.820 -0.034 0.000 1.851 76 A HA -0.419 3.930 4.320 0.048 0.000 0.216 76 A C 1.567 179.182 177.584 0.051 0.000 1.195 76 A CA 2.931 55.019 52.037 0.086 0.000 0.622 76 A CB -0.572 18.624 19.000 0.326 0.000 0.831 76 A HN -0.170 7.895 8.150 -0.142 0.000 0.444 77 I N -0.660 119.968 120.570 0.097 0.000 2.087 77 I HA -0.545 3.609 4.170 -0.026 0.000 0.240 77 I C 2.076 178.042 176.117 -0.251 0.000 1.054 77 I CA 3.098 64.378 61.300 -0.034 0.000 1.311 77 I CB -1.256 36.764 38.000 0.033 0.000 1.024 77 I HN -0.522 7.817 8.210 0.214 0.000 0.402 78 V N 0.080 119.841 119.914 -0.255 0.000 2.220 78 V HA -0.600 2.937 4.120 -0.972 0.000 0.250 78 V C 2.404 178.383 176.094 -0.191 0.000 1.056 78 V CA 4.007 66.106 62.300 -0.335 0.000 1.016 78 V CB -1.444 30.417 31.823 0.063 0.000 0.639 78 V HN 0.875 8.872 8.190 -0.109 0.128 0.446 79 E N -0.332 119.822 120.200 -0.077 0.000 2.070 79 E HA -0.313 4.260 4.350 -0.023 -0.237 0.197 79 E C 3.223 179.785 176.600 -0.063 0.000 1.004 79 E CA 3.109 59.484 56.400 -0.042 0.000 0.805 79 E CB -0.169 29.522 29.700 -0.015 0.000 0.744 79 E HN 0.179 8.400 8.360 -0.048 0.110 0.451 80 T N 2.883 117.392 114.554 -0.074 0.000 2.684 80 T HA -0.387 3.933 4.350 -0.050 0.000 0.267 80 T C 1.997 176.629 174.700 -0.113 0.000 1.036 80 T CA 5.286 67.341 62.100 -0.075 0.000 1.148 80 T CB -0.037 68.796 68.868 -0.058 0.000 0.863 80 T HN 0.827 8.884 8.240 -0.064 0.144 0.436 81 L N -0.332 120.771 121.223 -0.200 0.000 2.021 81 L HA -0.513 3.709 4.340 -0.197 0.000 0.215 81 L C 2.187 178.989 176.870 -0.115 0.000 1.074 81 L CA 4.537 59.237 54.840 -0.233 0.000 0.760 81 L CB -0.652 41.096 42.059 -0.519 0.000 0.889 81 L HN 0.962 8.832 8.230 -0.260 0.205 0.433 82 Q N -5.171 114.579 119.800 -0.083 0.000 2.408 82 Q HA 0.233 4.789 4.340 -0.004 -0.218 0.205 82 Q C 1.611 177.598 176.000 -0.020 0.000 0.919 82 Q CA 1.355 57.146 55.803 -0.020 0.000 0.932 82 Q CB 0.157 28.903 28.738 0.013 0.000 1.058 82 Q HN -0.171 8.041 8.270 -0.109 -0.007 0.517 83 K N -0.316 120.062 120.400 -0.036 0.000 2.137 83 K HA -0.124 4.188 4.320 -0.015 0.000 0.202 83 K C 0.741 177.325 176.600 -0.027 0.000 1.052 83 K CA 2.200 58.471 56.287 -0.025 0.000 0.961 83 K CB 0.219 32.704 32.500 -0.025 0.000 0.741 83 K HN 0.121 8.125 8.250 -0.057 0.212 0.452 84 E N -2.654 117.521 120.200 -0.042 0.000 2.444 84 E HA 0.041 4.372 4.350 -0.032 0.000 0.191 84 E C 0.398 176.973 176.600 -0.041 0.000 1.041 84 E CA -1.050 55.324 56.400 -0.043 0.000 0.883 84 E CB -0.314 29.349 29.700 -0.061 0.000 1.024 84 E HN 0.492 8.678 8.360 -0.057 0.140 0.470 85 G N -0.642 108.141 108.800 -0.028 0.000 2.244 85 G HA2 -0.399 3.561 3.960 0.001 0.000 0.274 85 G HA3 -0.399 3.557 3.960 -0.007 0.000 0.274 85 G C -0.418 174.467 174.900 -0.026 0.000 1.002 85 G CA 1.474 46.566 45.100 -0.013 0.000 0.740 85 G HN 0.016 8.095 8.290 -0.025 0.197 0.516 86 L N -1.741 119.449 121.223 -0.055 0.000 2.131 86 L HA -0.222 4.063 4.340 -0.093 0.000 0.206 86 L C -1.020 175.812 176.870 -0.063 0.000 1.087 86 L CA 1.394 56.183 54.840 -0.085 0.000 0.767 86 L CB 0.558 42.545 42.059 -0.120 0.000 0.917 86 L HN -0.441 7.700 8.230 -0.063 0.051 0.441 87 A N -5.922 116.879 122.820 -0.031 0.000 2.566 87 A HA 1.140 5.826 4.320 0.110 -0.300 0.292 87 A C -2.377 175.270 177.584 0.104 0.000 1.112 87 A CA -1.830 50.239 52.037 0.055 0.000 0.707 87 A CB 3.546 22.556 19.000 0.016 0.000 1.302 87 A HN 0.377 8.341 8.150 -0.051 0.156 0.409 88 E N -1.502 118.825 120.200 0.212 0.000 2.330 88 E HA 0.189 4.605 4.350 0.109 0.000 0.256 88 E C -1.131 175.610 176.600 0.236 0.000 1.146 88 E CA -1.733 54.765 56.400 0.164 0.000 0.945 88 E CB 0.952 30.715 29.700 0.105 0.000 1.182 88 E HN 0.121 8.666 8.360 0.309 0.000 0.480 89 Q N 0.000 119.899 119.800 0.165 0.000 2.315 89 Q HA 0.000 4.537 4.340 0.329 0.000 0.214 89 Q CA 0.000 55.920 55.803 0.194 0.000 1.022 89 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 89 Q HN 0.000 8.331 8.270 0.102 0.000 0.481