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 1hko_6_A DATA FIRST_RESID 1 DATA SEQUENCE AEESSKAVKY YTLEEIQKHN NSKSTWLILH YKVYDLTKFL EEHPGGEEVL DATA SEQUENCE REQAGGDATE NFEDVGHSTD ARELSKTFII GELHPDDRSK ITKPSESIIT DATA SEQUENCE TIDS 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 4.323 4.320 0.005 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 E N -0.172 120.031 120.200 0.005 0.000 3.311 2 E HA 0.311 4.664 4.350 0.004 0.000 0.384 2 E C -2.091 174.511 176.600 0.004 0.000 0.981 2 E CA 0.056 56.459 56.400 0.004 0.000 0.754 2 E CB 0.758 30.459 29.700 0.003 0.000 1.369 2 E HN 0.372 8.736 8.360 0.005 0.000 0.448 3 E N 2.882 123.084 120.200 0.004 0.000 2.393 3 E HA 0.355 4.706 4.350 0.002 0.000 0.278 3 E C -2.164 174.439 176.600 0.004 0.000 1.171 3 E CA -0.503 55.899 56.400 0.004 0.000 0.904 3 E CB 2.113 31.817 29.700 0.006 0.000 1.309 3 E HN 0.358 8.721 8.360 0.004 0.000 0.423 4 S N 0.361 116.062 115.700 0.002 0.000 2.683 4 S HA 0.332 4.805 4.470 0.005 0.000 0.278 4 S C -2.422 172.176 174.600 -0.003 0.000 1.059 4 S CA -0.291 57.910 58.200 0.002 0.000 0.847 4 S CB 1.237 64.438 63.200 0.001 0.000 1.078 4 S HN 0.364 8.675 8.310 0.002 0.000 0.456 5 S N 0.916 116.613 115.700 -0.005 0.000 2.656 5 S HA 0.370 4.827 4.470 -0.022 0.000 0.265 5 S C -2.378 172.209 174.600 -0.022 0.000 1.110 5 S CA -0.166 58.025 58.200 -0.016 0.000 0.821 5 S CB 1.164 64.356 63.200 -0.013 0.000 1.099 5 S HN 0.336 8.645 8.310 -0.001 0.000 0.471 6 K N 0.439 120.811 120.400 -0.047 0.000 2.619 6 K HA 0.371 4.658 4.320 -0.054 0.000 0.279 6 K C -2.472 174.052 176.600 -0.126 0.000 1.071 6 K CA -0.109 56.139 56.287 -0.065 0.000 1.039 6 K CB 1.750 34.227 32.500 -0.040 0.000 1.392 6 K HN 0.499 8.714 8.250 -0.059 0.000 0.427 7 A N 2.150 124.858 122.820 -0.187 0.000 1.346 7 A HA 0.103 4.225 4.320 -0.331 0.000 0.225 7 A C -1.124 176.205 177.584 -0.426 0.000 0.958 7 A CA 0.142 51.998 52.037 -0.302 0.000 0.740 7 A CB 0.538 19.381 19.000 -0.262 0.000 0.733 7 A HN 0.063 8.114 8.150 -0.165 0.000 0.326 8 V N 2.709 122.264 119.914 -0.600 0.000 2.226 8 V HA -0.442 3.345 4.120 -0.554 0.000 0.254 8 V C 0.861 176.482 176.094 -0.789 0.000 1.065 8 V CA 2.118 63.926 62.300 -0.820 0.000 1.039 8 V CB 0.348 31.209 31.823 -1.603 0.000 0.653 8 V HN 0.211 8.015 8.190 -0.643 0.000 0.450 9 K N -4.066 115.827 120.400 -0.845 0.000 7.487 9 K HA -0.420 3.458 4.320 -0.737 0.000 0.481 9 K C -1.321 174.730 176.600 -0.914 0.000 0.360 9 K CA 2.644 58.302 56.287 -1.048 0.000 1.960 9 K CB -0.505 31.021 32.500 -1.623 0.000 0.652 9 K HN -0.214 7.581 8.250 -0.758 0.000 0.846 10 Y N -3.498 116.624 120.300 -0.297 0.000 2.322 10 Y HA 0.657 5.311 4.550 -0.248 -0.252 0.324 10 Y C -1.115 174.646 175.900 -0.232 0.000 1.027 10 Y CA -1.994 55.873 58.100 -0.389 0.000 1.179 10 Y CB 0.638 38.606 38.460 -0.822 0.000 1.136 10 Y HN -0.263 7.357 8.280 -0.973 0.076 0.449 11 Y N 2.410 122.588 120.300 -0.204 0.000 2.662 11 Y HA 0.458 5.053 4.550 -0.109 -0.110 0.335 11 Y C -0.389 175.520 175.900 0.016 0.000 1.066 11 Y CA -2.609 55.423 58.100 -0.113 0.000 1.116 11 Y CB 5.029 43.397 38.460 -0.153 0.000 1.308 11 Y HN 0.900 9.224 8.280 0.074 0.000 0.502 12 T N -1.557 113.049 114.554 0.085 0.000 2.929 12 T HA 0.387 4.875 4.350 0.149 -0.049 0.284 12 T C 1.068 175.834 174.700 0.109 0.000 1.014 12 T CA -1.998 60.162 62.100 0.099 0.000 1.051 12 T CB 2.109 71.008 68.868 0.051 0.000 1.028 12 T HN -0.060 8.301 8.240 -0.099 -0.181 0.485 13 L N 2.659 123.950 121.223 0.113 0.000 2.103 13 L HA -0.505 3.913 4.340 0.129 0.000 0.215 13 L C 1.775 178.711 176.870 0.110 0.000 1.080 13 L CA 4.310 59.218 54.840 0.113 0.000 0.764 13 L CB -0.403 41.714 42.059 0.097 0.000 0.890 13 L HN 0.294 8.828 8.230 0.113 -0.236 0.435 14 E N -1.082 119.167 120.200 0.083 0.000 2.031 14 E HA -0.445 3.951 4.350 0.076 0.000 0.193 14 E C 2.276 178.937 176.600 0.102 0.000 0.994 14 E CA 3.380 59.825 56.400 0.073 0.000 0.800 14 E CB -0.410 29.316 29.700 0.043 0.000 0.752 14 E HN 0.062 8.455 8.360 0.070 0.008 0.447 15 E N -1.247 118.993 120.200 0.066 0.000 2.130 15 E HA -0.346 4.060 4.350 0.094 0.000 0.196 15 E C 2.806 179.610 176.600 0.340 0.000 0.998 15 E CA 2.975 59.425 56.400 0.084 0.000 0.806 15 E CB -0.012 29.496 29.700 -0.319 0.000 0.738 15 E HN -0.616 7.685 8.360 0.013 0.066 0.459 16 I N -1.757 119.004 120.570 0.319 0.000 2.500 16 I HA -0.363 4.165 4.170 0.597 0.000 0.252 16 I C 1.914 178.205 176.117 0.291 0.000 1.142 16 I CA 3.665 65.198 61.300 0.389 0.000 1.451 16 I CB -0.039 38.135 38.000 0.291 0.000 1.093 16 I HN -0.111 8.136 8.210 0.229 0.100 0.430 17 Q N 1.001 120.919 119.800 0.196 0.000 2.167 17 Q HA -0.308 4.175 4.340 0.119 -0.071 0.202 17 Q C 2.298 178.362 176.000 0.107 0.000 0.970 17 Q CA 3.015 58.895 55.803 0.128 0.000 0.855 17 Q CB -0.059 28.733 28.738 0.091 0.000 0.911 17 Q HN 0.295 8.449 8.270 0.175 0.221 0.438 18 K N -3.313 117.173 120.400 0.144 0.000 2.155 18 K HA -0.179 4.149 4.320 0.013 0.000 0.203 18 K C 1.057 177.637 176.600 -0.032 0.000 1.052 18 K CA 0.909 57.239 56.287 0.071 0.000 0.948 18 K CB 0.084 32.648 32.500 0.107 0.000 0.728 18 K HN 0.055 8.414 8.250 0.197 0.009 0.448 19 H N 0.498 119.526 119.070 -0.070 0.000 2.882 19 H HA 0.147 4.472 4.556 -0.385 0.000 0.258 19 H C -1.628 173.594 175.328 -0.175 0.000 1.579 19 H CA -0.180 55.687 56.048 -0.302 0.000 1.340 19 H CB -1.601 27.733 29.762 -0.713 0.000 1.645 19 H HN -0.756 7.631 8.280 0.385 0.124 0.541 20 N N 1.973 120.615 118.700 -0.098 0.000 2.377 20 N HA 0.072 4.806 4.740 -0.009 0.000 0.259 20 N C -2.285 173.170 175.510 -0.092 0.000 1.332 20 N CA -0.925 52.095 53.050 -0.050 0.000 0.877 20 N CB 1.326 39.804 38.487 -0.016 0.000 1.299 20 N HN -0.577 7.706 8.380 -0.161 0.000 0.501 21 N N -0.559 118.046 118.700 -0.159 0.000 2.477 21 N HA 0.121 4.796 4.740 -0.108 0.000 0.284 21 N C -1.032 174.403 175.510 -0.126 0.000 1.182 21 N CA -0.903 52.061 53.050 -0.144 0.000 0.949 21 N CB 1.579 39.956 38.487 -0.183 0.000 1.204 21 N HN -0.442 7.746 8.380 -0.234 0.052 0.526 22 S N -1.153 114.489 115.700 -0.096 0.000 2.720 22 S HA -0.107 4.322 4.470 -0.068 0.000 0.222 22 S C 0.330 174.885 174.600 -0.074 0.000 0.958 22 S CA 1.685 59.840 58.200 -0.075 0.000 0.943 22 S CB 0.294 63.457 63.200 -0.062 0.000 0.779 22 S HN 0.266 8.522 8.310 -0.089 0.000 0.526 23 K N -2.135 118.201 120.400 -0.107 0.000 2.440 23 K HA 0.133 4.421 4.320 -0.054 0.000 0.207 23 K C -0.319 176.201 176.600 -0.132 0.000 1.112 23 K CA -0.078 56.152 56.287 -0.095 0.000 1.036 23 K CB 0.604 33.047 32.500 -0.095 0.000 0.935 23 K HN -0.301 7.742 8.250 -0.144 0.121 0.564 24 S N -2.606 112.946 115.700 -0.246 0.000 3.051 24 S HA 0.201 4.499 4.470 -0.287 0.000 0.250 24 S C -0.271 173.946 174.600 -0.639 0.000 0.906 24 S CA -0.421 57.459 58.200 -0.533 0.000 1.234 24 S CB 1.966 64.695 63.200 -0.785 0.000 1.175 24 S HN -0.323 7.722 8.310 -0.228 0.129 0.635 25 T N 4.865 119.306 114.554 -0.188 0.000 2.576 25 T HA -0.269 4.043 4.350 -0.044 0.012 0.251 25 T C -0.770 174.080 174.700 0.251 0.000 1.050 25 T CA 1.477 63.569 62.100 -0.014 0.000 1.286 25 T CB -1.110 67.765 68.868 0.012 0.000 1.028 25 T HN -0.165 7.998 8.240 -0.128 0.000 0.509 26 W N 5.705 127.057 121.300 0.086 0.000 2.689 26 W HA 0.801 5.678 4.660 0.053 -0.185 0.340 26 W C -1.577 174.984 176.519 0.070 0.000 1.060 26 W CA -2.436 54.951 57.345 0.071 0.000 1.218 26 W CB 3.329 32.824 29.460 0.058 0.000 1.410 26 W HN 0.476 8.767 8.180 0.185 0.000 0.528 27 L N -5.131 116.263 121.223 0.285 0.000 2.801 27 L HA 0.701 5.236 4.340 0.172 -0.092 0.264 27 L C -2.638 174.319 176.870 0.146 0.000 1.086 27 L CA -1.907 53.035 54.840 0.170 0.000 0.920 27 L CB 3.451 45.572 42.059 0.103 0.000 1.529 27 L HN 0.649 9.042 8.230 0.273 0.000 0.399 28 I N -3.094 117.521 120.570 0.075 0.000 2.404 28 I HA 0.895 5.389 4.170 0.174 -0.220 0.293 28 I C -1.392 174.651 176.117 -0.123 0.000 0.992 28 I CA -2.323 59.017 61.300 0.067 0.000 1.149 28 I CB 1.231 39.273 38.000 0.071 0.000 1.315 28 I HN -0.005 8.152 8.210 0.049 0.082 0.446 29 L N 5.981 127.092 121.223 -0.186 0.000 2.406 29 L HA 0.401 4.258 4.340 -0.805 0.000 0.272 29 L C -0.618 176.070 176.870 -0.303 0.000 0.980 29 L CA -0.830 53.551 54.840 -0.765 0.000 0.831 29 L CB 2.170 43.161 42.059 -1.781 0.000 1.253 29 L HN 0.749 9.029 8.230 0.265 0.109 0.406 30 H N 1.306 120.281 119.070 -0.159 0.000 4.912 30 H HA -0.462 4.149 4.556 0.091 0.000 0.078 30 H C -0.513 174.960 175.328 0.242 0.000 0.572 30 H CA 3.631 59.718 56.048 0.065 0.000 1.083 30 H CB -1.170 28.643 29.762 0.084 0.000 0.482 30 H HN 1.069 8.997 8.280 -0.587 0.000 0.736 31 Y N -6.485 113.923 120.300 0.180 0.000 3.221 31 Y HA -0.092 4.522 4.550 0.107 0.000 0.361 31 Y C -3.150 172.835 175.900 0.142 0.000 0.952 31 Y CA 1.006 59.189 58.100 0.139 0.000 0.931 31 Y CB 0.813 39.348 38.460 0.125 0.000 1.323 31 Y HN 0.194 8.508 8.280 0.277 0.132 0.478 32 K N -0.196 120.083 120.400 -0.201 0.000 2.177 32 K HA 0.242 4.112 4.320 -0.751 0.000 0.238 32 K C -1.418 175.126 176.600 -0.092 0.000 1.015 32 K CA -1.171 54.869 56.287 -0.411 0.000 0.922 32 K CB 2.054 34.261 32.500 -0.488 0.000 1.127 32 K HN -0.406 7.961 8.250 0.196 0.000 0.469 33 V N -0.017 119.704 119.914 -0.321 0.000 2.398 33 V HA 0.659 5.047 4.120 0.103 -0.206 0.286 33 V C -0.450 175.449 176.094 -0.325 0.000 1.026 33 V CA -1.661 60.541 62.300 -0.163 0.000 0.868 33 V CB 0.259 31.926 31.823 -0.260 0.000 0.982 33 V HN 0.576 8.388 8.190 -0.481 0.089 0.443 34 Y N 5.265 125.468 120.300 -0.162 0.000 2.485 34 Y HA 0.134 4.713 4.550 -0.136 -0.111 0.345 34 Y C -1.439 174.430 175.900 -0.052 0.000 0.998 34 Y CA -2.003 56.035 58.100 -0.103 0.000 1.059 34 Y CB 3.372 41.808 38.460 -0.039 0.000 1.234 34 Y HN 1.020 9.444 8.280 0.418 0.107 0.461 35 D N 1.914 122.379 120.400 0.110 0.000 2.468 35 D HA 0.335 5.272 4.640 0.356 -0.083 0.218 35 D C 1.084 177.467 176.300 0.138 0.000 1.155 35 D CA 0.013 54.123 54.000 0.184 0.000 0.924 35 D CB -0.104 40.771 40.800 0.124 0.000 1.029 35 D HN 0.054 8.382 8.370 0.111 0.110 0.515 36 L N 5.460 126.802 121.223 0.198 0.000 2.187 36 L HA -0.352 4.056 4.340 0.112 0.000 0.213 36 L C 1.873 178.739 176.870 -0.006 0.000 1.100 36 L CA 3.142 58.042 54.840 0.102 0.000 0.765 36 L CB -0.516 41.617 42.059 0.123 0.000 0.904 36 L HN 0.647 8.994 8.230 0.296 0.060 0.437 37 T N 0.735 115.323 114.554 0.056 0.000 2.737 37 T HA -0.336 4.003 4.350 -0.017 0.000 0.269 37 T C 1.444 176.105 174.700 -0.066 0.000 1.040 37 T CA 4.240 66.347 62.100 0.012 0.000 1.142 37 T CB -0.315 68.604 68.868 0.084 0.000 0.861 37 T HN -0.209 8.117 8.240 0.183 0.023 0.456 38 K N -1.680 118.629 120.400 -0.153 0.000 2.366 38 K HA -0.168 4.123 4.320 -0.049 0.000 0.198 38 K C -0.218 175.955 176.600 -0.712 0.000 1.044 38 K CA 1.735 57.857 56.287 -0.276 0.000 0.973 38 K CB 0.275 32.748 32.500 -0.046 0.000 0.767 38 K HN -0.264 7.813 8.250 -0.105 0.110 0.475 39 F N -0.660 118.716 119.950 -0.956 0.000 2.739 39 F HA 0.206 4.410 4.527 -0.537 0.000 0.345 39 F C -1.753 173.926 175.800 -0.202 0.000 1.373 39 F CA -2.294 55.283 58.000 -0.706 0.000 1.160 39 F CB 0.617 39.135 39.000 -0.803 0.000 1.137 39 F HN -0.341 7.492 8.300 -0.425 0.213 0.524 40 L N 0.184 121.279 121.223 -0.214 0.000 2.316 40 L HA -0.024 4.182 4.340 -0.224 0.000 0.207 40 L C 0.996 177.759 176.870 -0.179 0.000 1.070 40 L CA 1.584 56.311 54.840 -0.189 0.000 0.820 40 L CB 0.883 42.879 42.059 -0.106 0.000 0.992 40 L HN -0.561 7.580 8.230 -0.149 0.000 0.466 41 E N -1.514 118.618 120.200 -0.113 0.000 2.017 41 E HA -0.331 3.986 4.350 -0.054 0.000 0.193 41 E C 0.347 176.896 176.600 -0.084 0.000 0.997 41 E CA 2.540 58.905 56.400 -0.059 0.000 0.804 41 E CB -0.393 29.313 29.700 0.011 0.000 0.757 41 E HN 0.125 8.439 8.360 -0.077 0.000 0.448 42 E N -2.362 117.776 120.200 -0.103 0.000 2.665 42 E HA -0.229 4.137 4.350 0.026 0.000 0.269 42 E C -1.028 175.452 176.600 -0.200 0.000 1.432 42 E CA 1.070 57.412 56.400 -0.096 0.000 1.176 42 E CB 0.673 30.454 29.700 0.135 0.000 0.966 42 E HN -0.008 8.328 8.360 -0.041 0.000 0.581 43 H N -4.184 114.754 119.070 -0.220 0.000 4.522 43 H HA -0.195 4.353 4.556 -0.013 0.000 0.316 43 H C -2.001 173.296 175.328 -0.052 0.000 0.716 43 H CA -0.186 55.771 56.048 -0.151 0.000 0.879 43 H CB 0.261 29.837 29.762 -0.309 0.000 1.115 43 H HN 0.179 8.455 8.280 -0.007 0.000 0.329 44 P HA 0.008 4.475 4.420 0.079 0.000 0.245 44 P C -1.024 176.336 177.300 0.101 0.000 1.212 44 P CA 0.460 63.628 63.100 0.113 0.000 0.774 44 P CB 0.093 31.848 31.700 0.092 0.000 0.999 45 G N -0.885 107.993 108.800 0.131 0.000 2.742 45 G HA2 0.112 4.063 3.960 -0.015 0.000 0.204 45 G HA3 0.112 4.084 3.960 0.020 0.000 0.204 45 G C -0.682 174.185 174.900 -0.055 0.000 1.126 45 G CA -0.803 44.307 45.100 0.016 0.000 0.829 45 G HN 0.244 8.588 8.290 0.250 0.095 0.574 46 G N -0.334 108.403 108.800 -0.104 0.000 2.339 46 G HA2 -0.005 3.894 3.960 -0.103 0.000 0.275 46 G HA3 -0.005 3.911 3.960 -0.073 0.000 0.275 46 G C -1.676 173.111 174.900 -0.189 0.000 1.323 46 G CA -0.385 44.646 45.100 -0.115 0.000 0.927 46 G HN -0.772 7.451 8.290 -0.112 0.000 0.486 47 E N -0.437 119.674 120.200 -0.149 0.000 2.075 47 E HA -0.112 4.243 4.350 -0.189 -0.118 0.190 47 E C 1.650 178.156 176.600 -0.158 0.000 0.969 47 E CA 1.977 58.284 56.400 -0.155 0.000 0.815 47 E CB 0.530 30.166 29.700 -0.105 0.000 0.776 47 E HN 0.286 8.579 8.360 -0.111 0.000 0.457 48 E N 0.789 120.912 120.200 -0.128 0.000 2.086 48 E HA -0.394 3.905 4.350 -0.086 0.000 0.200 48 E C 1.832 178.350 176.600 -0.136 0.000 1.012 48 E CA 3.663 59.999 56.400 -0.107 0.000 0.812 48 E CB -0.443 29.207 29.700 -0.082 0.000 0.743 48 E HN 0.118 8.411 8.360 -0.111 0.000 0.453 49 V N -1.525 118.261 119.914 -0.213 0.000 2.495 49 V HA -0.331 3.687 4.120 -0.169 0.000 0.260 49 V C 0.375 176.335 176.094 -0.224 0.000 1.097 49 V CA 2.913 65.043 62.300 -0.283 0.000 1.105 49 V CB -0.489 30.992 31.823 -0.569 0.000 0.678 49 V HN 0.194 8.256 8.190 -0.223 -0.005 0.469 50 L N -3.437 117.664 121.223 -0.203 0.000 2.388 50 L HA -0.092 4.248 4.340 0.001 0.000 0.209 50 L C 1.478 178.333 176.870 -0.026 0.000 1.061 50 L CA 2.371 57.174 54.840 -0.062 0.000 0.834 50 L CB 0.153 42.193 42.059 -0.033 0.000 1.029 50 L HN 0.078 7.998 8.230 -0.232 0.171 0.473 51 R N -0.162 120.305 120.500 -0.055 0.000 2.075 51 R HA -0.364 3.965 4.340 -0.019 0.000 0.232 51 R C 1.099 177.386 176.300 -0.021 0.000 1.126 51 R CA 2.870 58.949 56.100 -0.035 0.000 0.963 51 R CB 0.253 30.521 30.300 -0.052 0.000 0.858 51 R HN 0.044 8.057 8.270 -0.090 0.202 0.435 52 E N -3.991 116.190 120.200 -0.030 0.000 2.333 52 E HA -0.186 4.155 4.350 -0.015 0.000 0.198 52 E C 1.343 177.947 176.600 0.007 0.000 1.007 52 E CA 1.780 58.171 56.400 -0.016 0.000 0.845 52 E CB -0.363 29.323 29.700 -0.024 0.000 0.766 52 E HN 0.270 8.453 8.360 -0.051 0.147 0.507 53 Q N -4.704 115.105 119.800 0.016 0.000 2.378 53 Q HA 0.047 4.411 4.340 0.040 0.000 0.229 53 Q C 0.108 176.139 176.000 0.051 0.000 0.882 53 Q CA -0.556 55.271 55.803 0.039 0.000 0.936 53 Q CB 1.187 29.957 28.738 0.054 0.000 1.092 53 Q HN -0.605 7.480 8.270 0.005 0.188 0.535 54 A N 0.339 123.188 122.820 0.048 0.000 2.524 54 A HA -0.229 4.286 4.320 0.109 -0.130 0.250 54 A C 0.109 177.736 177.584 0.072 0.000 1.078 54 A CA 1.002 53.085 52.037 0.075 0.000 0.761 54 A CB -0.126 18.908 19.000 0.056 0.000 1.012 54 A HN -0.390 7.559 8.150 0.029 0.219 0.500 55 G N 1.864 110.732 108.800 0.113 0.000 2.155 55 G HA2 -0.166 3.837 3.960 0.071 0.000 0.130 55 G HA3 -0.166 4.072 3.960 0.134 -0.197 0.130 55 G C -1.149 173.815 174.900 0.106 0.000 1.027 55 G CA -0.358 44.805 45.100 0.106 0.000 0.705 55 G HN 0.509 8.890 8.290 0.153 0.000 0.496 56 G N -0.750 108.119 108.800 0.115 0.000 2.324 56 G HA2 -0.112 3.898 3.960 0.084 0.000 0.293 56 G HA3 -0.112 3.915 3.960 0.112 0.000 0.293 56 G C -2.664 172.286 174.900 0.084 0.000 1.297 56 G CA 0.105 45.265 45.100 0.100 0.000 0.853 56 G HN -1.033 7.333 8.290 0.127 0.000 0.535 57 D N -0.431 120.013 120.400 0.074 0.000 2.417 57 D HA -0.211 4.648 4.640 0.041 -0.194 0.250 57 D C -1.035 175.288 176.300 0.038 0.000 1.166 57 D CA 0.868 54.900 54.000 0.052 0.000 0.881 57 D CB -0.681 40.158 40.800 0.064 0.000 1.164 57 D HN -0.054 8.363 8.370 0.079 0.000 0.467 58 A N 5.270 128.088 122.820 -0.002 0.000 2.229 58 A HA 0.153 4.507 4.320 0.057 0.000 0.211 58 A C 1.289 178.904 177.584 0.052 0.000 1.193 58 A CA 0.875 52.926 52.037 0.024 0.000 0.879 58 A CB 1.508 20.515 19.000 0.011 0.000 0.911 58 A HN 0.982 8.986 8.150 -0.057 0.112 0.492 59 T N 1.722 116.242 114.554 -0.057 0.000 2.620 59 T HA -0.549 3.808 4.350 0.011 0.000 0.267 59 T C 1.328 176.171 174.700 0.238 0.000 1.044 59 T CA 5.211 67.324 62.100 0.022 0.000 1.161 59 T CB -0.032 68.759 68.868 -0.129 0.000 0.862 59 T HN -0.188 8.014 8.240 -0.130 -0.041 0.438 60 E N -1.488 118.792 120.200 0.135 0.000 2.169 60 E HA -0.430 3.995 4.350 0.124 0.000 0.202 60 E C 2.340 179.018 176.600 0.129 0.000 1.016 60 E CA 2.873 59.346 56.400 0.122 0.000 0.817 60 E CB -0.888 28.864 29.700 0.086 0.000 0.736 60 E HN -0.287 8.416 8.360 0.090 -0.288 0.462 61 N N -1.373 117.417 118.700 0.150 0.000 2.333 61 N HA -0.039 4.759 4.740 0.096 0.000 0.183 61 N C 1.619 177.249 175.510 0.201 0.000 1.030 61 N CA 1.579 54.714 53.050 0.141 0.000 0.867 61 N CB 0.716 39.280 38.487 0.129 0.000 1.027 61 N HN -0.085 8.246 8.380 0.150 0.139 0.435 62 F N 1.330 121.345 119.950 0.109 0.000 2.346 62 F HA -0.345 4.476 4.527 0.490 0.000 0.301 62 F C 1.643 177.598 175.800 0.259 0.000 1.070 62 F CA 2.621 60.777 58.000 0.260 0.000 1.407 62 F CB -0.387 38.610 39.000 -0.005 0.000 1.072 62 F HN 0.816 9.218 8.300 0.384 0.128 0.543 63 E N -0.724 119.500 120.200 0.041 0.000 2.122 63 E HA -0.262 3.820 4.350 -0.447 0.000 0.190 63 E C 2.191 178.722 176.600 -0.115 0.000 0.977 63 E CA 3.317 59.645 56.400 -0.120 0.000 0.820 63 E CB -0.195 29.569 29.700 0.107 0.000 0.770 63 E HN 0.658 9.031 8.360 0.251 0.137 0.462 64 D N 0.586 120.961 120.400 -0.041 0.000 2.178 64 D HA -0.188 4.430 4.640 -0.038 0.000 0.202 64 D C 2.017 178.258 176.300 -0.099 0.000 0.974 64 D CA 2.570 56.544 54.000 -0.045 0.000 0.841 64 D CB 0.278 41.074 40.800 -0.006 0.000 0.953 64 D HN 0.072 8.335 8.370 0.019 0.118 0.478 65 V N -1.040 118.785 119.914 -0.149 0.000 3.510 65 V HA -0.085 3.933 4.120 -0.170 0.000 0.270 65 V C -0.174 175.705 176.094 -0.359 0.000 1.201 65 V CA -0.694 61.456 62.300 -0.249 0.000 1.166 65 V CB -0.166 31.475 31.823 -0.303 0.000 0.825 65 V HN -0.604 7.510 8.190 -0.111 0.009 0.484 66 G N 0.632 109.249 108.800 -0.305 0.000 2.195 66 G HA2 -0.486 3.366 3.960 -0.180 0.000 0.256 66 G HA3 -0.486 3.364 3.960 -0.274 -0.054 0.256 66 G C -0.053 174.663 174.900 -0.306 0.000 0.817 66 G CA 1.116 46.054 45.100 -0.271 0.000 1.235 66 G HN -0.609 7.305 8.290 -0.250 0.227 0.358 67 H N 3.738 122.559 119.070 -0.415 0.000 2.654 67 H HA -0.115 4.364 4.556 -0.127 0.000 0.376 67 H C 0.234 175.507 175.328 -0.092 0.000 1.503 67 H CA 0.909 56.818 56.048 -0.232 0.000 1.464 67 H CB 1.176 30.800 29.762 -0.230 0.000 1.565 67 H HN -0.535 7.389 8.280 -0.594 0.000 0.614 68 S N -1.400 114.391 115.700 0.151 0.000 2.541 68 S HA 0.177 4.682 4.470 0.058 0.000 0.283 68 S C 1.326 176.003 174.600 0.128 0.000 1.196 68 S CA -0.533 57.726 58.200 0.098 0.000 1.062 68 S CB 2.471 65.714 63.200 0.073 0.000 1.009 68 S HN -0.166 8.282 8.310 0.229 0.000 0.502 69 T N 6.429 121.037 114.554 0.090 0.000 2.848 69 T HA -0.404 4.014 4.350 0.113 0.000 0.269 69 T C 1.105 175.844 174.700 0.064 0.000 1.081 69 T CA 4.879 67.028 62.100 0.081 0.000 1.125 69 T CB -0.142 68.754 68.868 0.046 0.000 0.848 69 T HN 0.634 8.913 8.240 0.065 0.000 0.503 70 D N 0.907 121.342 120.400 0.058 0.000 2.103 70 D HA -0.144 4.505 4.640 0.014 0.000 0.199 70 D C 1.203 177.522 176.300 0.032 0.000 0.978 70 D CA 3.114 57.134 54.000 0.034 0.000 0.829 70 D CB -0.037 40.784 40.800 0.036 0.000 0.981 70 D HN -0.628 7.737 8.370 0.064 0.043 0.464 71 A N 0.144 123.012 122.820 0.080 0.000 1.902 71 A HA -0.439 3.884 4.320 0.006 0.000 0.217 71 A C 2.061 179.664 177.584 0.032 0.000 1.181 71 A CA 3.209 55.286 52.037 0.067 0.000 0.623 71 A CB -0.310 18.802 19.000 0.186 0.000 0.818 71 A HN -0.367 7.763 8.150 0.112 0.087 0.443 72 R N -2.505 118.086 120.500 0.151 0.000 2.073 72 R HA -0.293 4.171 4.340 0.206 0.000 0.234 72 R C 2.857 179.188 176.300 0.052 0.000 1.134 72 R CA 3.272 59.484 56.100 0.187 0.000 0.952 72 R CB -0.098 30.366 30.300 0.272 0.000 0.850 72 R HN -0.005 8.381 8.270 0.194 0.001 0.433 73 E N -0.585 119.620 120.200 0.007 0.000 2.106 73 E HA -0.224 4.104 4.350 -0.037 0.000 0.192 73 E C 3.016 179.558 176.600 -0.097 0.000 0.984 73 E CA 2.633 59.009 56.400 -0.040 0.000 0.806 73 E CB 0.042 29.718 29.700 -0.040 0.000 0.750 73 E HN -0.505 7.799 8.360 0.025 0.071 0.458 74 L N -0.023 121.121 121.223 -0.132 0.000 2.079 74 L HA -0.261 3.918 4.340 -0.269 0.000 0.210 74 L C 1.754 178.412 176.870 -0.354 0.000 1.081 74 L CA 3.587 58.270 54.840 -0.262 0.000 0.752 74 L CB -0.205 41.705 42.059 -0.248 0.000 0.896 74 L HN 0.383 8.368 8.230 -0.090 0.192 0.433 75 S N -0.601 114.987 115.700 -0.185 0.000 2.423 75 S HA -0.264 4.295 4.470 0.149 0.000 0.231 75 S C 1.852 176.571 174.600 0.199 0.000 1.014 75 S CA 3.236 61.475 58.200 0.066 0.000 0.965 75 S CB -0.589 62.596 63.200 -0.025 0.000 0.785 75 S HN 0.036 8.164 8.310 -0.149 0.093 0.495 76 K N 0.602 121.028 120.400 0.044 0.000 2.280 76 K HA -0.146 4.141 4.320 -0.056 0.000 0.202 76 K C 1.425 177.916 176.600 -0.182 0.000 1.047 76 K CA 2.327 58.580 56.287 -0.057 0.000 0.942 76 K CB -1.010 31.450 32.500 -0.066 0.000 0.739 76 K HN -0.303 7.781 8.250 -0.006 0.162 0.457 77 T N -0.772 113.606 114.554 -0.294 0.000 3.088 77 T HA -0.057 4.125 4.350 -0.280 0.000 0.259 77 T C -0.436 174.028 174.700 -0.393 0.000 1.122 77 T CA 1.006 62.861 62.100 -0.408 0.000 1.095 77 T CB 0.478 69.007 68.868 -0.565 0.000 0.930 77 T HN -0.228 7.637 8.240 -0.343 0.169 0.508 78 F N -0.709 119.190 119.950 -0.085 0.000 2.720 78 F HA 0.157 4.649 4.527 -0.058 0.000 0.301 78 F C 0.300 176.001 175.800 -0.165 0.000 1.103 78 F CA -1.353 56.610 58.000 -0.062 0.000 1.291 78 F CB 0.873 39.888 39.000 0.025 0.000 1.086 78 F HN -0.275 7.759 8.300 -0.115 0.197 0.592 79 I N 1.439 121.907 120.570 -0.170 0.000 2.821 79 I HA -0.342 3.504 4.170 -0.787 -0.148 0.294 79 I C 0.490 176.360 176.117 -0.411 0.000 1.210 79 I CA 2.307 63.278 61.300 -0.547 0.000 1.430 79 I CB -0.407 37.161 38.000 -0.720 0.000 1.356 79 I HN -0.434 7.561 8.210 -0.161 0.118 0.563 80 I N 0.306 120.581 120.570 -0.492 0.000 3.790 80 I HA 0.360 4.281 4.170 -0.414 0.000 0.305 80 I C -0.446 175.312 176.117 -0.598 0.000 1.253 80 I CA -0.289 60.697 61.300 -0.523 0.000 1.355 80 I CB 1.654 39.259 38.000 -0.660 0.000 1.137 80 I HN 0.783 8.551 8.210 -0.554 0.110 0.435 81 G N -1.709 106.723 108.800 -0.614 0.000 2.529 81 G HA2 0.331 3.913 3.960 -0.656 0.000 0.238 81 G HA3 0.331 3.967 3.960 -0.557 -0.009 0.238 81 G C -2.784 171.808 174.900 -0.513 0.000 1.207 81 G CA 0.643 45.391 45.100 -0.587 0.000 0.928 81 G HN -0.382 7.537 8.290 -0.619 0.000 0.495 82 E N -2.030 117.920 120.200 -0.416 0.000 2.445 82 E HA 0.238 4.294 4.350 -0.478 0.007 0.279 82 E C -2.364 174.127 176.600 -0.182 0.000 1.018 82 E CA -1.451 54.697 56.400 -0.420 0.000 0.816 82 E CB 3.534 32.886 29.700 -0.580 0.000 1.356 82 E HN 0.263 8.293 8.360 -0.377 0.105 0.462 83 L N 1.531 122.664 121.223 -0.149 0.000 2.433 83 L HA 0.168 4.750 4.340 0.118 -0.171 0.275 83 L C -0.086 176.960 176.870 0.293 0.000 1.128 83 L CA -0.522 54.386 54.840 0.113 0.000 0.875 83 L CB -0.887 41.269 42.059 0.161 0.000 1.171 83 L HN -0.063 7.941 8.230 -0.377 0.000 0.463 84 H N 8.666 127.837 119.070 0.169 0.000 2.355 84 H HA -0.013 4.662 4.556 0.198 0.000 0.367 84 H C -0.687 174.727 175.328 0.142 0.000 1.912 84 H CA -0.531 55.618 56.048 0.168 0.000 1.424 84 H CB 0.966 30.813 29.762 0.140 0.000 1.612 84 H HN 0.912 9.271 8.280 0.323 0.114 0.557 85 P HA 0.010 4.462 4.420 0.052 0.000 0.258 85 P C -1.434 175.885 177.300 0.032 0.000 1.319 85 P CA 0.580 63.682 63.100 0.003 0.000 0.785 85 P CB -0.477 31.153 31.700 -0.116 0.000 1.252 86 D N -1.951 118.504 120.400 0.092 0.000 2.271 86 D HA -0.139 4.530 4.640 0.048 0.000 0.206 86 D C -0.096 176.254 176.300 0.084 0.000 0.967 86 D CA 0.751 54.799 54.000 0.081 0.000 0.867 86 D CB 0.609 41.472 40.800 0.106 0.000 0.960 86 D HN 0.282 8.621 8.370 0.163 0.129 0.509 87 D N -2.843 117.623 120.400 0.111 0.000 3.602 87 D HA 0.152 4.841 4.640 0.082 0.000 0.275 87 D C -0.583 175.799 176.300 0.137 0.000 1.348 87 D CA -0.220 53.844 54.000 0.106 0.000 0.768 87 D CB 1.278 42.140 40.800 0.105 0.000 1.373 87 D HN -0.618 7.837 8.370 0.142 0.000 0.683 88 R N 0.430 121.008 120.500 0.129 0.000 2.104 88 R HA -0.142 4.349 4.340 0.252 0.000 0.208 88 R C 1.597 177.957 176.300 0.101 0.000 1.168 88 R CA 2.673 58.862 56.100 0.149 0.000 0.950 88 R CB -0.473 29.880 30.300 0.087 0.000 0.778 88 R HN -0.076 8.253 8.270 0.099 0.000 0.482 89 S N -0.678 115.049 115.700 0.045 0.000 2.493 89 S HA -0.261 4.222 4.470 0.022 0.000 0.243 89 S C 1.670 176.300 174.600 0.051 0.000 0.991 89 S CA 3.524 61.742 58.200 0.031 0.000 0.957 89 S CB -0.551 62.655 63.200 0.010 0.000 0.756 89 S HN 0.281 8.608 8.310 0.028 0.000 0.521 90 K N -0.567 119.871 120.400 0.063 0.000 2.211 90 K HA -0.228 4.122 4.320 0.051 0.000 0.203 90 K C 0.760 177.405 176.600 0.075 0.000 1.050 90 K CA 2.823 59.148 56.287 0.063 0.000 0.945 90 K CB -0.425 32.113 32.500 0.064 0.000 0.732 90 K HN 0.004 8.306 8.250 0.070 -0.011 0.451 91 I N -8.009 112.619 120.570 0.097 0.000 4.398 91 I HA 0.268 4.492 4.170 0.090 0.000 0.310 91 I C 0.405 176.597 176.117 0.125 0.000 1.232 91 I CA 0.158 61.523 61.300 0.108 0.000 1.312 91 I CB 1.567 39.638 38.000 0.118 0.000 1.347 91 I HN -0.049 8.077 8.210 0.111 0.151 0.454 92 T N 3.343 117.984 114.554 0.145 0.000 2.635 92 T HA -0.451 4.173 4.350 0.234 -0.134 0.265 92 T C -0.322 174.446 174.700 0.113 0.000 1.058 92 T CA 4.570 66.756 62.100 0.142 0.000 1.162 92 T CB 0.348 69.239 68.868 0.038 0.000 0.859 92 T HN 0.371 8.574 8.240 0.149 0.126 0.449 93 K N -1.956 118.493 120.400 0.082 0.000 2.640 93 K HA 0.327 4.703 4.320 0.095 0.000 0.245 93 K C -2.367 174.273 176.600 0.067 0.000 0.962 93 K CA -2.121 54.211 56.287 0.076 0.000 0.896 93 K CB 1.406 33.939 32.500 0.056 0.000 1.147 93 K HN -0.794 7.505 8.250 0.070 -0.007 0.445 94 P HA 0.117 4.573 4.420 0.060 0.000 0.318 94 P C -0.628 176.703 177.300 0.053 0.000 1.309 94 P CA -0.779 62.359 63.100 0.064 0.000 0.736 94 P CB 0.504 32.247 31.700 0.071 0.000 1.440 95 S N -0.827 114.901 115.700 0.046 0.000 2.598 95 S HA -0.155 4.336 4.470 0.034 0.000 0.256 95 S C -0.038 174.584 174.600 0.038 0.000 1.350 95 S CA 0.999 59.222 58.200 0.038 0.000 0.984 95 S CB 0.831 64.050 63.200 0.033 0.000 0.930 95 S HN -0.126 8.213 8.310 0.047 0.000 0.577 96 E N -0.368 119.850 120.200 0.030 0.000 3.091 96 E HA -0.027 4.341 4.350 0.030 0.000 0.264 96 E C -0.343 176.270 176.600 0.021 0.000 1.170 96 E CA 0.015 56.432 56.400 0.028 0.000 1.898 96 E CB 0.475 30.193 29.700 0.030 0.000 2.460 96 E HN 0.174 8.550 8.360 0.027 0.000 1.009 97 S N 0.942 116.654 115.700 0.019 0.000 2.554 97 S HA -0.161 4.318 4.470 0.014 0.000 0.290 97 S C -1.177 173.431 174.600 0.014 0.000 1.309 97 S CA 1.497 59.706 58.200 0.016 0.000 1.047 97 S CB 0.362 63.571 63.200 0.014 0.000 0.828 97 S HN -0.219 8.103 8.310 0.021 0.000 0.509 98 I N 3.649 124.226 120.570 0.012 0.000 2.828 98 I HA 0.095 4.271 4.170 0.011 0.000 0.295 98 I C -0.401 175.721 176.117 0.008 0.000 1.459 98 I CA -0.109 61.197 61.300 0.010 0.000 1.015 98 I CB 1.868 39.874 38.000 0.010 0.000 1.345 98 I HN -0.114 8.103 8.210 0.011 0.000 0.449 99 I N 6.283 126.858 120.570 0.008 0.000 3.205 99 I HA -0.113 4.061 4.170 0.006 0.000 0.287 99 I C -1.214 174.906 176.117 0.005 0.000 1.266 99 I CA 1.208 62.512 61.300 0.006 0.000 1.378 99 I CB 0.758 38.762 38.000 0.006 0.000 1.347 99 I HN 0.159 8.374 8.210 0.008 0.000 0.603 100 T N 2.935 117.492 114.554 0.005 0.000 2.883 100 T HA 0.208 4.560 4.350 0.004 0.000 0.296 100 T C -1.357 173.345 174.700 0.003 0.000 1.117 100 T CA -1.024 61.078 62.100 0.004 0.000 1.006 100 T CB 0.938 69.809 68.868 0.004 0.000 1.191 100 T HN -0.163 8.080 8.240 0.005 0.000 0.508 101 T N 3.008 117.563 114.554 0.003 0.000 2.837 101 T HA 0.282 4.633 4.350 0.002 0.000 0.285 101 T C -0.255 174.446 174.700 0.002 0.000 0.984 101 T CA -0.895 61.206 62.100 0.002 0.000 1.049 101 T CB 0.692 69.561 68.868 0.002 0.000 0.947 101 T HN 0.185 8.426 8.240 0.002 0.000 0.472 102 I N 5.692 126.263 120.570 0.002 0.000 3.883 102 I HA 0.090 4.261 4.170 0.002 0.000 0.305 102 I C 0.403 176.521 176.117 0.002 0.000 1.247 102 I CA 0.340 61.641 61.300 0.002 0.000 1.350 102 I CB 1.072 39.074 38.000 0.002 0.000 1.194 102 I HN 0.398 8.609 8.210 0.002 0.000 0.441 103 D N 1.247 121.648 120.400 0.001 0.000 2.095 103 D HA -0.233 4.408 4.640 0.001 0.000 0.192 103 D C 0.929 177.230 176.300 0.001 0.000 0.990 103 D CA 1.586 55.587 54.000 0.001 0.000 0.836 103 D CB -0.200 40.601 40.800 0.001 0.000 0.979 103 D HN 0.118 8.489 8.370 0.002 0.000 0.447 104 S N 0.000 115.701 115.700 0.001 0.000 2.498 104 S HA 0.000 4.470 4.470 0.000 0.000 0.327 104 S CA 0.000 58.200 58.200 0.001 0.000 1.107 104 S CB 0.000 63.200 63.200 0.000 0.000 0.593 104 S HN 0.000 8.311 8.310 0.001 0.000 0.517