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 3fka_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTSEHIAALT ALVETYVXAX TRGDRPALER IFFGKASEVG HYEGELLWNS DATA SEQUENCE RDAFIAXCED AADAETDPFW AISSVSVQGD IAXLHVENDW AGXRFDDFLT DATA SEQUENCE VLLHEGSWRI VSKVYRIR 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 2 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2 T C 0.000 174.784 174.700 0.140 0.000 1.109 2 T CA 0.000 62.132 62.100 0.054 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 T N 0.482 115.140 114.554 0.173 0.000 2.720 3 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 3 T C 1.922 176.706 174.700 0.141 0.000 1.037 3 T CA 2.714 64.933 62.100 0.199 0.000 1.144 3 T CB -0.951 67.988 68.868 0.118 0.000 0.864 3 T HN 0.637 8.877 8.240 -0.000 0.000 0.444 4 S N 0.876 116.621 115.700 0.076 0.000 2.368 4 S HA -0.070 4.399 4.470 -0.001 0.000 0.225 4 S C 1.949 176.569 174.600 0.033 0.000 1.030 4 S CA 1.322 59.549 58.200 0.044 0.000 0.999 4 S CB -0.328 62.887 63.200 0.025 0.000 0.844 4 S HN 0.666 8.976 8.310 -0.000 0.000 0.459 5 E N 0.282 120.485 120.200 0.006 0.000 2.110 5 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 5 E C 1.969 178.554 176.600 -0.026 0.000 0.988 5 E CA 0.954 57.330 56.400 -0.040 0.000 0.804 5 E CB -0.151 29.486 29.700 -0.104 0.000 0.745 5 E HN 0.552 8.912 8.360 -0.000 0.000 0.458 6 H N 0.264 119.406 119.070 0.120 0.000 2.353 6 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 6 H C 2.212 177.511 175.328 -0.048 0.000 1.090 6 H CA 0.942 57.095 56.048 0.174 0.000 1.327 6 H CB 0.046 29.982 29.762 0.290 0.000 1.383 6 H HN 0.148 8.428 8.280 -0.000 0.000 0.508 7 I N 0.895 121.506 120.570 0.069 0.000 2.179 7 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 7 I C 2.783 178.875 176.117 -0.042 0.000 1.088 7 I CA 1.058 62.338 61.300 -0.033 0.000 1.357 7 I CB -1.382 36.614 38.000 -0.007 0.000 1.051 7 I HN 0.103 8.313 8.210 -0.000 0.000 0.409 8 A N 1.019 123.835 122.820 -0.006 0.000 1.908 8 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 8 A C 2.585 180.166 177.584 -0.005 0.000 1.181 8 A CA 2.197 54.233 52.037 -0.001 0.000 0.627 8 A CB -0.854 18.150 19.000 0.007 0.000 0.818 8 A HN 0.424 8.574 8.150 -0.000 0.000 0.445 9 A N -0.452 122.372 122.820 0.006 0.000 1.933 9 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 9 A C 2.177 179.730 177.584 -0.052 0.000 1.175 9 A CA 1.548 53.607 52.037 0.037 0.000 0.628 9 A CB -0.564 18.552 19.000 0.192 0.000 0.814 9 A HN 0.483 8.633 8.150 -0.000 0.000 0.444 10 L N -0.285 120.814 121.223 -0.206 0.000 2.056 10 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 10 L C 3.039 179.848 176.870 -0.101 0.000 1.078 10 L CA 1.782 56.461 54.840 -0.268 0.000 0.749 10 L CB -0.797 40.996 42.059 -0.443 0.000 0.901 10 L HN 0.651 8.881 8.230 -0.000 0.000 0.433 11 T N -2.761 111.764 114.554 -0.048 0.000 2.904 11 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 11 T C 1.934 176.658 174.700 0.041 0.000 1.059 11 T CA 0.831 62.948 62.100 0.028 0.000 1.137 11 T CB -0.287 68.614 68.868 0.054 0.000 0.879 11 T HN 0.273 8.513 8.240 -0.000 0.000 0.467 12 A N 1.585 124.417 122.820 0.019 0.000 1.933 12 A HA 0.130 4.449 4.320 -0.001 0.000 0.218 12 A C 2.313 179.890 177.584 -0.013 0.000 1.175 12 A CA 1.526 53.573 52.037 0.017 0.000 0.628 12 A CB -0.952 18.061 19.000 0.022 0.000 0.814 12 A HN 0.482 8.632 8.150 -0.000 0.000 0.444 13 L N 0.030 121.247 121.223 -0.010 0.000 2.042 13 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 13 L C 2.383 179.253 176.870 0.001 0.000 1.076 13 L CA 1.966 56.805 54.840 -0.001 0.000 0.749 13 L CB -0.517 41.539 42.059 -0.004 0.000 0.893 13 L HN 0.163 8.393 8.230 -0.000 0.000 0.432 14 V N 0.149 120.042 119.914 -0.035 0.000 2.295 14 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 14 V C 3.032 178.740 176.094 -0.645 0.000 1.049 14 V CA 2.190 64.369 62.300 -0.202 0.000 1.024 14 V CB -1.514 30.251 31.823 -0.097 0.000 0.648 14 V HN 0.678 8.868 8.190 -0.000 0.000 0.447 15 E N -0.172 119.732 120.200 -0.494 0.000 2.085 15 E HA -0.314 4.036 4.350 -0.001 0.000 0.194 15 E C 2.158 178.516 176.600 -0.404 0.000 0.994 15 E CA 2.261 58.317 56.400 -0.574 0.000 0.801 15 E CB -1.388 28.250 29.700 -0.103 0.000 0.743 15 E HN 0.679 9.039 8.360 -0.000 0.000 0.453 16 T N -0.183 114.248 114.554 -0.205 0.000 2.746 16 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 16 T C 2.015 176.674 174.700 -0.069 0.000 1.039 16 T CA 1.615 63.656 62.100 -0.099 0.000 1.142 16 T CB -0.533 68.323 68.868 -0.021 0.000 0.866 16 T HN 0.767 9.007 8.240 -0.000 0.000 0.444 17 Y N 2.052 122.270 120.300 -0.137 0.000 2.220 17 Y HA 0.209 4.759 4.550 -0.001 0.000 0.291 17 Y C 1.101 176.935 175.900 -0.109 0.000 1.129 17 Y CA -0.321 57.752 58.100 -0.045 0.000 1.161 17 Y CB -1.146 37.324 38.460 0.016 0.000 0.997 17 Y HN -0.080 8.200 8.280 -0.000 0.000 0.522 23 R N 1.656 122.168 120.500 0.019 0.000 2.276 23 R HA 0.360 4.699 4.340 -0.001 0.000 0.196 23 R C 1.524 177.819 176.300 -0.007 0.000 0.961 23 R CA 0.925 57.028 56.100 0.004 0.000 1.024 23 R CB -0.404 29.895 30.300 -0.002 0.000 0.940 23 R HN 0.623 8.893 8.270 -0.000 0.000 0.480 24 G N 2.614 111.403 108.800 -0.019 0.000 2.272 24 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.280 24 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.280 24 G C -0.498 174.371 174.900 -0.053 0.000 1.067 24 G CA 0.403 45.473 45.100 -0.051 0.000 0.902 24 G HN 0.299 8.589 8.290 -0.000 0.000 0.500 25 D N -0.236 120.137 120.400 -0.044 0.000 2.453 25 D HA 0.249 4.889 4.640 -0.001 0.000 0.223 25 D C 1.558 177.837 176.300 -0.034 0.000 1.183 25 D CA -0.626 53.357 54.000 -0.028 0.000 0.933 25 D CB 0.284 41.077 40.800 -0.011 0.000 1.038 25 D HN 0.468 8.838 8.370 -0.000 0.000 0.513 26 R N 3.896 124.370 120.500 -0.043 0.000 2.073 26 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 26 R C -0.927 175.367 176.300 -0.010 0.000 1.134 26 R CA 1.199 57.273 56.100 -0.044 0.000 0.952 26 R CB -0.635 29.637 30.300 -0.047 0.000 0.850 26 R HN 0.294 8.564 8.270 -0.000 0.000 0.433 27 P HA -0.157 4.263 4.420 -0.000 0.000 0.215 27 P C 0.883 178.197 177.300 0.024 0.000 1.157 27 P CA 2.215 65.321 63.100 0.010 0.000 0.874 27 P CB -0.132 31.571 31.700 0.005 0.000 0.790 28 A N -0.761 122.074 122.820 0.026 0.000 1.877 28 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 28 A C 2.247 179.886 177.584 0.090 0.000 1.186 28 A CA 1.567 53.630 52.037 0.044 0.000 0.620 28 A CB -1.678 17.344 19.000 0.035 0.000 0.822 28 A HN 0.110 8.260 8.150 -0.000 0.000 0.443 29 L N -0.748 120.538 121.223 0.104 0.000 2.083 29 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 29 L C 2.539 179.544 176.870 0.224 0.000 1.083 29 L CA 1.547 56.514 54.840 0.211 0.000 0.752 29 L CB -0.569 41.539 42.059 0.081 0.000 0.899 29 L HN 0.473 8.703 8.230 -0.000 0.000 0.433 30 E N -0.310 119.955 120.200 0.107 0.000 2.204 30 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 30 E C 2.222 178.865 176.600 0.072 0.000 0.989 30 E CA 0.608 57.062 56.400 0.089 0.000 0.824 30 E CB 0.001 29.728 29.700 0.046 0.000 0.756 30 E HN 0.353 8.713 8.360 -0.000 0.000 0.477 31 R N 1.409 121.941 120.500 0.054 0.000 2.073 31 R HA -0.083 4.256 4.340 -0.001 0.000 0.229 31 R C 2.478 178.763 176.300 -0.025 0.000 1.120 31 R CA 1.288 57.394 56.100 0.010 0.000 0.967 31 R CB -0.191 30.116 30.300 0.011 0.000 0.862 31 R HN 0.274 8.544 8.270 -0.000 0.000 0.436 32 I N -2.236 118.347 120.570 0.022 0.000 2.876 32 I HA 0.191 4.361 4.170 -0.001 0.000 0.264 32 I C -0.416 175.581 176.117 -0.200 0.000 1.204 32 I CA 0.225 61.482 61.300 -0.071 0.000 1.485 32 I CB 0.121 38.095 38.000 -0.044 0.000 1.103 32 I HN -0.135 8.075 8.210 -0.000 0.000 0.446 33 F N 0.869 120.772 119.950 -0.079 0.000 2.469 33 F HA 0.511 5.038 4.527 -0.001 0.000 0.332 33 F C 0.084 175.842 175.800 -0.071 0.000 1.103 33 F CA -0.881 57.082 58.000 -0.062 0.000 0.979 33 F CB 1.131 40.132 39.000 0.001 0.000 1.137 33 F HN -0.242 8.058 8.300 -0.000 0.000 0.463 34 F N 1.173 121.219 119.950 0.160 0.000 2.545 34 F HA 0.215 4.741 4.527 -0.001 0.000 0.348 34 F C 1.687 177.553 175.800 0.110 0.000 1.163 34 F CA 0.544 58.601 58.000 0.095 0.000 1.331 34 F CB 0.513 39.535 39.000 0.036 0.000 1.138 34 F HN 0.667 8.967 8.300 -0.000 0.000 0.602 35 G N 1.705 110.679 108.800 0.289 0.000 2.432 35 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 35 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 35 G C 1.302 176.292 174.900 0.151 0.000 1.135 35 G CA 0.437 45.643 45.100 0.177 0.000 0.767 35 G HN 0.574 8.864 8.290 -0.000 0.000 0.550 36 K N 0.667 121.162 120.400 0.157 0.000 2.444 36 K HA 0.390 4.709 4.320 -0.001 0.000 0.193 36 K C 1.148 177.819 176.600 0.117 0.000 1.024 36 K CA -0.137 56.210 56.287 0.101 0.000 1.077 36 K CB 0.387 32.909 32.500 0.036 0.000 0.833 36 K HN 0.307 8.557 8.250 -0.000 0.000 0.517 37 A N 1.713 124.639 122.820 0.175 0.000 2.425 37 A HA 0.185 4.505 4.320 -0.001 0.000 0.242 37 A C 0.345 177.976 177.584 0.078 0.000 1.077 37 A CA -0.158 51.978 52.037 0.166 0.000 0.781 37 A CB 0.313 19.504 19.000 0.318 0.000 1.020 37 A HN 0.248 8.398 8.150 -0.000 0.000 0.494 38 S N 0.348 116.050 115.700 0.002 0.000 2.536 38 S HA 0.643 5.112 4.470 -0.001 0.000 0.298 38 S C -0.774 173.643 174.600 -0.305 0.000 1.083 38 S CA -0.696 57.424 58.200 -0.133 0.000 0.995 38 S CB 1.731 64.826 63.200 -0.175 0.000 1.058 38 S HN 0.803 9.113 8.310 -0.000 0.000 0.488 39 E N 1.858 121.824 120.200 -0.390 0.000 2.185 39 E HA 0.578 4.927 4.350 -0.001 0.000 0.261 39 E C -1.664 174.713 176.600 -0.372 0.000 0.879 39 E CA -0.786 55.378 56.400 -0.393 0.000 0.756 39 E CB 1.468 30.866 29.700 -0.503 0.000 1.152 39 E HN 0.589 8.949 8.360 -0.000 0.000 0.416 40 V N 3.026 122.690 119.914 -0.417 0.000 2.709 40 V HA 0.882 5.001 4.120 -0.001 0.000 0.308 40 V C 0.234 175.910 176.094 -0.697 0.000 1.062 40 V CA -0.312 61.643 62.300 -0.576 0.000 0.901 40 V CB 1.719 32.978 31.823 -0.940 0.000 1.003 40 V HN 0.828 9.018 8.190 -0.000 0.000 0.425 41 G N 1.894 110.222 108.800 -0.786 0.000 2.356 41 G HA2 0.491 4.451 3.960 -0.001 0.000 0.294 41 G HA3 0.491 4.451 3.960 -0.001 0.000 0.294 41 G C -1.883 172.662 174.900 -0.593 0.000 1.423 41 G CA -0.881 43.499 45.100 -1.199 0.000 0.806 41 G HN 0.722 9.012 8.290 -0.000 0.000 0.527 42 H N -0.753 118.183 119.070 -0.224 0.000 2.580 42 H HA 0.536 5.092 4.556 -0.001 0.000 0.322 42 H C -1.288 174.183 175.328 0.239 0.000 1.082 42 H CA 0.151 56.216 56.048 0.028 0.000 1.383 42 H CB 1.607 31.372 29.762 0.005 0.000 1.450 42 H HN 0.493 8.773 8.280 -0.000 0.000 0.505 43 Y N 2.665 123.123 120.300 0.263 0.000 2.331 43 Y HA 0.108 4.658 4.550 -0.001 0.000 0.326 43 Y C -0.567 175.443 175.900 0.183 0.000 1.020 43 Y CA -1.144 57.115 58.100 0.266 0.000 1.136 43 Y CB 0.832 39.488 38.460 0.327 0.000 1.157 43 Y HN 0.900 9.180 8.280 -0.000 0.000 0.444 44 E N 3.547 123.645 120.200 -0.170 0.000 2.199 44 E HA -0.277 4.072 4.350 -0.001 0.000 0.208 44 E C 0.870 177.472 176.600 0.003 0.000 1.310 44 E CA 0.885 57.207 56.400 -0.130 0.000 0.709 44 E CB -1.923 27.657 29.700 -0.200 0.000 1.127 44 E HN 1.580 9.940 8.360 -0.000 0.000 0.354 45 G N -0.172 108.640 108.800 0.019 0.000 2.184 45 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.264 45 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.264 45 G C 0.039 174.977 174.900 0.063 0.000 0.975 45 G CA 0.811 45.916 45.100 0.010 0.000 0.642 45 G HN 0.581 8.871 8.290 -0.000 0.000 0.536 46 E N -0.861 119.437 120.200 0.162 0.000 2.299 46 E HA 0.633 4.982 4.350 -0.001 0.000 0.265 46 E C -0.683 176.108 176.600 0.318 0.000 0.911 46 E CA -1.234 55.293 56.400 0.210 0.000 0.789 46 E CB 2.109 31.914 29.700 0.174 0.000 1.246 46 E HN 0.148 8.508 8.360 -0.000 0.000 0.427 47 L N 2.675 124.073 121.223 0.292 0.000 2.319 47 L HA 0.262 4.601 4.340 -0.001 0.000 0.280 47 L C -1.310 175.660 176.870 0.166 0.000 1.099 47 L CA -0.246 54.707 54.840 0.188 0.000 0.828 47 L CB 0.428 42.581 42.059 0.158 0.000 1.150 47 L HN 0.370 8.600 8.230 -0.000 0.000 0.442 48 L N 6.927 128.226 121.223 0.128 0.000 2.305 48 L HA 0.429 4.768 4.340 -0.001 0.000 0.284 48 L C -1.563 175.387 176.870 0.133 0.000 1.013 48 L CA -0.177 54.757 54.840 0.158 0.000 0.819 48 L CB 1.240 43.407 42.059 0.180 0.000 1.227 48 L HN 0.720 8.950 8.230 -0.000 0.000 0.417 49 W N 6.841 128.143 121.300 0.004 0.000 2.363 49 W HA 0.404 5.063 4.660 -0.001 0.000 0.314 49 W C -1.034 175.482 176.519 -0.005 0.000 0.994 49 W CA -0.624 56.711 57.345 -0.016 0.000 1.449 49 W CB 1.221 30.667 29.460 -0.023 0.000 1.248 49 W HN 0.532 8.712 8.180 -0.000 0.000 0.409 50 N N 2.714 121.475 118.700 0.102 0.000 2.473 50 N HA 0.206 4.945 4.740 -0.001 0.000 0.291 50 N C 0.212 175.781 175.510 0.099 0.000 1.083 50 N CA 0.018 53.130 53.050 0.102 0.000 0.951 50 N CB 1.876 40.382 38.487 0.031 0.000 1.164 50 N HN 0.281 8.661 8.380 -0.000 0.000 0.480 51 S N 0.673 116.444 115.700 0.119 0.000 2.624 51 S HA 0.213 4.682 4.470 -0.001 0.000 0.263 51 S C 1.333 175.957 174.600 0.040 0.000 1.287 51 S CA -0.628 57.629 58.200 0.096 0.000 0.990 51 S CB 1.636 64.888 63.200 0.087 0.000 0.950 51 S HN 0.653 8.963 8.310 -0.000 0.000 0.561 52 R N 0.441 120.956 120.500 0.024 0.000 2.083 52 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 52 R C 1.734 178.045 176.300 0.018 0.000 1.137 52 R CA 2.242 58.338 56.100 -0.006 0.000 0.951 52 R CB -0.867 29.445 30.300 0.020 0.000 0.851 52 R HN 0.891 9.161 8.270 -0.000 0.000 0.434 53 D N -0.259 120.149 120.400 0.014 0.000 2.123 53 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 53 D C 1.730 178.013 176.300 -0.029 0.000 0.992 53 D CA 1.768 55.761 54.000 -0.011 0.000 0.833 53 D CB -0.080 40.722 40.800 0.004 0.000 0.954 53 D HN 0.390 8.760 8.370 -0.000 0.000 0.455 54 A N -0.479 122.343 122.820 0.003 0.000 1.902 54 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 54 A C 2.172 179.740 177.584 -0.027 0.000 1.181 54 A CA 1.386 53.422 52.037 -0.001 0.000 0.623 54 A CB -1.159 17.861 19.000 0.034 0.000 0.818 54 A HN 0.457 8.607 8.150 -0.000 0.000 0.443 55 F N 0.825 120.663 119.950 -0.186 0.000 2.102 55 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 55 F C 1.885 177.520 175.800 -0.275 0.000 1.105 55 F CA 1.704 59.531 58.000 -0.288 0.000 1.239 55 F CB -0.378 38.380 39.000 -0.404 0.000 0.991 55 F HN 0.173 8.473 8.300 -0.000 0.000 0.474 56 I N 0.756 120.986 120.570 -0.566 0.000 2.226 56 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 56 I C 2.039 177.943 176.117 -0.355 0.000 1.100 56 I CA 0.584 61.541 61.300 -0.571 0.000 1.374 56 I CB -1.252 36.571 38.000 -0.295 0.000 1.057 56 I HN 0.276 8.486 8.210 -0.000 0.000 0.413 60 E N 1.981 122.129 120.200 -0.087 0.000 2.051 60 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 60 E C 0.994 177.585 176.600 -0.014 0.000 0.991 60 E CA 1.766 58.136 56.400 -0.050 0.000 0.799 60 E CB -0.090 29.572 29.700 -0.064 0.000 0.748 60 E HN 0.604 8.964 8.360 -0.000 0.000 0.449 61 D N 0.306 120.705 120.400 -0.002 0.000 2.144 61 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 61 D C 1.482 177.792 176.300 0.017 0.000 0.984 61 D CA 1.344 55.352 54.000 0.013 0.000 0.834 61 D CB -0.111 40.705 40.800 0.026 0.000 0.955 61 D HN 0.174 8.544 8.370 -0.000 0.000 0.465 62 A N 0.098 122.949 122.820 0.051 0.000 2.308 62 A HA 0.491 4.811 4.320 -0.001 0.000 0.217 62 A C 1.049 178.627 177.584 -0.011 0.000 1.216 62 A CA 0.264 52.296 52.037 -0.008 0.000 0.864 62 A CB -0.202 18.767 19.000 -0.052 0.000 0.902 62 A HN 0.156 8.306 8.150 -0.000 0.000 0.499 63 A N 0.354 123.186 122.820 0.019 0.000 2.587 63 A HA 0.333 4.653 4.320 -0.001 0.000 0.233 63 A C -0.158 177.421 177.584 -0.009 0.000 1.049 63 A CA 0.707 52.751 52.037 0.012 0.000 0.754 63 A CB -0.036 18.964 19.000 -0.000 0.000 0.977 63 A HN 0.335 8.485 8.150 -0.000 0.000 0.509 64 D N 0.799 121.197 120.400 -0.004 0.000 2.855 64 D HA 0.531 5.170 4.640 -0.001 0.000 0.241 64 D C 0.387 176.687 176.300 -0.001 0.000 1.277 64 D CA 0.265 54.258 54.000 -0.011 0.000 0.918 64 D CB 1.521 42.307 40.800 -0.023 0.000 1.462 64 D HN 0.445 8.815 8.370 -0.000 0.000 0.559 65 A N 2.706 125.525 122.820 -0.002 0.000 2.169 65 A HA 0.267 4.586 4.320 -0.001 0.000 0.212 65 A C 1.532 179.119 177.584 0.005 0.000 1.153 65 A CA 1.550 53.587 52.037 0.001 0.000 0.756 65 A CB -0.178 18.821 19.000 -0.001 0.000 0.813 65 A HN 0.586 8.736 8.150 -0.000 0.000 0.471 66 E N -1.147 119.055 120.200 0.004 0.000 2.399 66 E HA 0.150 4.499 4.350 -0.001 0.000 0.205 66 E C 1.103 177.711 176.600 0.013 0.000 0.906 66 E CA 0.614 57.018 56.400 0.007 0.000 0.998 66 E CB -0.779 28.922 29.700 0.003 0.000 1.002 66 E HN 0.370 8.730 8.360 -0.000 0.000 0.501 67 T N 1.008 115.570 114.554 0.013 0.000 2.916 67 T HA 0.409 4.758 4.350 -0.001 0.000 0.303 67 T C -0.114 174.609 174.700 0.040 0.000 1.025 67 T CA 0.663 62.776 62.100 0.022 0.000 1.142 67 T CB 0.109 68.987 68.868 0.016 0.000 0.947 67 T HN 0.407 8.647 8.240 -0.000 0.000 0.544 68 D N 6.602 127.032 120.400 0.050 0.000 2.359 68 D HA 0.446 5.086 4.640 -0.001 0.000 0.230 68 D C -2.023 174.340 176.300 0.105 0.000 1.118 68 D CA -1.594 52.450 54.000 0.073 0.000 0.844 68 D CB 0.329 41.166 40.800 0.061 0.000 1.059 68 D HN 0.589 8.959 8.370 -0.000 0.000 0.493 69 P HA 0.245 4.665 4.420 -0.000 0.000 0.269 69 P C -0.672 176.815 177.300 0.312 0.000 1.209 69 P CA -0.383 62.838 63.100 0.202 0.000 0.776 69 P CB 0.655 32.455 31.700 0.167 0.000 0.876 70 F N 5.103 125.210 119.950 0.261 0.000 2.404 70 F HA 0.688 5.214 4.527 -0.001 0.000 0.354 70 F C -0.728 175.256 175.800 0.307 0.000 1.122 70 F CA -0.491 57.624 58.000 0.192 0.000 1.080 70 F CB -0.014 39.054 39.000 0.114 0.000 1.131 70 F HN 0.586 8.886 8.300 -0.000 0.000 0.471 71 W N 4.188 125.489 121.300 0.002 0.000 3.066 71 W HA 0.824 5.484 4.660 -0.001 0.000 0.330 71 W C -1.720 174.784 176.519 -0.024 0.000 1.253 71 W CA -1.326 56.012 57.345 -0.011 0.000 1.187 71 W CB 1.060 30.488 29.460 -0.054 0.000 1.434 71 W HN 1.042 9.222 8.180 -0.000 0.000 0.572 72 A N 1.928 124.821 122.820 0.121 0.000 2.566 72 A HA 0.704 5.023 4.320 -0.001 0.000 0.297 72 A C -1.761 175.872 177.584 0.082 0.000 1.059 72 A CA -0.931 51.066 52.037 -0.067 0.000 0.691 72 A CB 1.391 20.327 19.000 -0.106 0.000 1.282 72 A HN 0.587 8.737 8.150 -0.000 0.000 0.401 73 I N 2.160 122.759 120.570 0.049 0.000 2.325 73 I HA 0.216 4.385 4.170 -0.001 0.000 0.291 73 I C 1.021 177.115 176.117 -0.039 0.000 1.019 73 I CA -0.176 61.160 61.300 0.060 0.000 1.302 73 I CB 1.730 39.790 38.000 0.100 0.000 1.401 73 I HN 0.710 8.920 8.210 -0.000 0.000 0.485 74 S N 3.160 118.785 115.700 -0.126 0.000 2.404 74 S HA 0.055 4.525 4.470 -0.001 0.000 0.223 74 S C 0.511 175.101 174.600 -0.016 0.000 1.040 74 S CA 0.316 58.427 58.200 -0.148 0.000 0.957 74 S CB 0.183 63.111 63.200 -0.452 0.000 0.826 74 S HN 0.831 9.141 8.310 -0.000 0.000 0.491 75 S N -0.137 115.584 115.700 0.034 0.000 2.565 75 S HA 0.699 5.168 4.470 -0.001 0.000 0.269 75 S C -1.424 173.200 174.600 0.040 0.000 1.153 75 S CA -0.812 57.419 58.200 0.051 0.000 0.835 75 S CB 1.840 65.087 63.200 0.078 0.000 1.122 75 S HN -0.036 8.274 8.310 -0.000 0.000 0.462 76 V N 1.565 121.480 119.914 0.002 0.000 2.623 76 V HA 0.748 4.867 4.120 -0.001 0.000 0.304 76 V C -0.618 175.448 176.094 -0.047 0.000 1.054 76 V CA -0.463 61.818 62.300 -0.033 0.000 0.882 76 V CB 1.844 33.635 31.823 -0.054 0.000 1.002 76 V HN 1.005 9.195 8.190 -0.000 0.000 0.424 77 S N 3.045 118.706 115.700 -0.064 0.000 2.521 77 S HA 0.856 5.325 4.470 -0.001 0.000 0.295 77 S C -0.765 173.793 174.600 -0.069 0.000 1.098 77 S CA -0.657 57.509 58.200 -0.057 0.000 0.999 77 S CB 2.137 65.305 63.200 -0.053 0.000 1.034 77 S HN 0.498 8.808 8.310 -0.000 0.000 0.483 78 V N 3.220 123.107 119.914 -0.046 0.000 2.686 78 V HA 0.564 4.683 4.120 -0.001 0.000 0.306 78 V C -1.147 174.956 176.094 0.015 0.000 1.065 78 V CA -0.715 61.571 62.300 -0.023 0.000 0.894 78 V CB 2.005 33.804 31.823 -0.040 0.000 1.004 78 V HN 0.748 8.938 8.190 -0.000 0.000 0.424 79 Q N 2.537 122.366 119.800 0.047 0.000 2.337 79 Q HA 0.519 4.858 4.340 -0.001 0.000 0.260 79 Q C 0.638 176.672 176.000 0.057 0.000 0.982 79 Q CA 0.382 56.208 55.803 0.038 0.000 0.734 79 Q CB 1.874 30.625 28.738 0.023 0.000 1.272 79 Q HN 1.142 9.412 8.270 -0.000 0.000 0.461 80 G N 4.256 113.079 108.800 0.039 0.000 2.629 80 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.313 80 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.313 80 G C 0.263 175.186 174.900 0.037 0.000 1.217 80 G CA 0.850 45.960 45.100 0.017 0.000 0.994 80 G HN 0.717 9.007 8.290 -0.000 0.000 0.549 81 D N 1.114 121.514 120.400 -0.001 0.000 2.358 81 D HA 0.309 4.948 4.640 -0.001 0.000 0.224 81 D C 1.112 177.458 176.300 0.078 0.000 1.123 81 D CA 0.557 54.502 54.000 -0.092 0.000 0.833 81 D CB -0.521 40.175 40.800 -0.172 0.000 0.946 81 D HN 1.101 9.471 8.370 -0.000 0.000 0.505 82 I N -3.646 117.063 120.570 0.232 0.000 2.646 82 I HA 0.887 5.057 4.170 -0.001 0.000 0.299 82 I C -0.859 175.423 176.117 0.274 0.000 1.036 82 I CA -1.358 60.106 61.300 0.273 0.000 1.074 82 I CB 2.342 40.413 38.000 0.119 0.000 1.258 82 I HN -0.071 8.139 8.210 -0.000 0.000 0.430 86 H N 2.498 121.652 119.070 0.141 0.000 2.595 86 H HA 0.733 5.289 4.556 -0.001 0.000 0.313 86 H C -1.619 173.859 175.328 0.250 0.000 1.023 86 H CA -0.577 55.651 56.048 0.299 0.000 1.218 86 H CB 1.715 31.655 29.762 0.297 0.000 1.403 86 H HN 0.336 8.616 8.280 -0.000 0.000 0.477 87 V N 5.446 125.578 119.914 0.363 0.000 2.540 87 V HA 0.178 4.297 4.120 -0.001 0.000 0.302 87 V C -0.211 176.019 176.094 0.227 0.000 1.035 87 V CA -0.861 61.574 62.300 0.224 0.000 0.873 87 V CB 1.857 33.862 31.823 0.305 0.000 0.992 87 V HN 0.829 9.019 8.190 -0.000 0.000 0.428 88 E N 3.259 123.541 120.200 0.137 0.000 2.197 88 E HA 0.509 4.858 4.350 -0.001 0.000 0.281 88 E C -0.757 175.992 176.600 0.249 0.000 0.995 88 E CA -0.414 56.095 56.400 0.183 0.000 0.808 88 E CB 1.538 31.302 29.700 0.106 0.000 1.093 88 E HN 0.612 8.972 8.360 -0.000 0.000 0.394 89 N N 1.933 120.804 118.700 0.285 0.000 2.367 89 N HA 0.169 4.908 4.740 -0.001 0.000 0.278 89 N C -2.042 173.675 175.510 0.346 0.000 1.117 89 N CA -0.595 52.623 53.050 0.281 0.000 0.867 89 N CB 1.495 40.086 38.487 0.173 0.000 1.649 89 N HN 0.172 8.552 8.380 -0.000 0.000 0.479 90 D N 1.261 121.848 120.400 0.313 0.000 2.177 90 D HA 0.435 5.075 4.640 -0.001 0.000 0.247 90 D C -1.045 175.487 176.300 0.386 0.000 1.063 90 D CA 0.373 54.582 54.000 0.348 0.000 0.867 90 D CB 0.714 41.653 40.800 0.232 0.000 1.168 90 D HN 0.420 8.790 8.370 -0.000 0.000 0.445 91 W N 1.548 122.993 121.300 0.242 0.000 3.439 91 W HA 0.433 5.093 4.660 -0.001 0.000 0.323 91 W C -0.509 176.143 176.519 0.221 0.000 1.174 91 W CA -0.777 56.639 57.345 0.118 0.000 1.224 91 W CB 0.905 30.280 29.460 -0.143 0.000 1.348 91 W HN 0.586 8.766 8.180 -0.000 0.000 0.498 92 A N 4.242 126.732 122.820 -0.549 0.000 2.745 92 A HA 0.264 4.584 4.320 -0.001 0.000 0.296 92 A C 1.202 178.705 177.584 -0.135 0.000 1.500 92 A CA 2.217 53.931 52.037 -0.537 0.000 0.766 92 A CB -1.918 16.483 19.000 -0.998 0.000 1.030 92 A HN 2.746 10.896 8.150 -0.000 0.000 0.489 96 F N 1.655 121.700 119.950 0.158 0.000 2.538 96 F HA 0.475 5.001 4.527 -0.001 0.000 0.325 96 F C 0.056 175.949 175.800 0.155 0.000 1.066 96 F CA -0.570 57.525 58.000 0.158 0.000 0.946 96 F CB 1.879 40.965 39.000 0.143 0.000 1.199 96 F HN 0.253 8.553 8.300 -0.000 0.000 0.473 97 D N 1.753 122.342 120.400 0.314 0.000 2.381 97 D HA 0.226 4.865 4.640 -0.001 0.000 0.235 97 D C -1.247 175.146 176.300 0.155 0.000 1.068 97 D CA -0.294 53.848 54.000 0.237 0.000 0.832 97 D CB 1.697 42.534 40.800 0.061 0.000 1.101 97 D HN 0.386 8.756 8.370 -0.000 0.000 0.515 98 D N 1.599 122.157 120.400 0.263 0.000 2.256 98 D HA 0.282 4.922 4.640 -0.001 0.000 0.240 98 D C -0.424 176.075 176.300 0.330 0.000 1.062 98 D CA -0.289 53.846 54.000 0.225 0.000 0.832 98 D CB 1.126 42.085 40.800 0.265 0.000 1.135 98 D HN 0.123 8.493 8.370 -0.000 0.000 0.484 99 F N 2.350 122.360 119.950 0.100 0.000 2.375 99 F HA 0.332 4.858 4.527 -0.001 0.000 0.361 99 F C -0.136 175.656 175.800 -0.012 0.000 1.117 99 F CA -0.896 57.127 58.000 0.038 0.000 1.037 99 F CB 0.753 39.737 39.000 -0.026 0.000 1.192 99 F HN 0.005 8.305 8.300 -0.000 0.000 0.452 100 L N 3.127 124.444 121.223 0.158 0.000 2.317 100 L HA 0.528 4.867 4.340 -0.001 0.000 0.281 100 L C 0.296 177.162 176.870 -0.007 0.000 1.024 100 L CA -0.483 54.358 54.840 0.001 0.000 0.810 100 L CB 1.709 43.713 42.059 -0.092 0.000 1.240 100 L HN 0.586 8.816 8.230 -0.000 0.000 0.427 101 T N 0.212 114.753 114.554 -0.022 0.000 2.797 101 T HA 0.788 5.137 4.350 -0.001 0.000 0.279 101 T C -0.291 174.424 174.700 0.025 0.000 0.991 101 T CA -0.646 61.456 62.100 0.002 0.000 0.979 101 T CB 1.805 70.676 68.868 0.005 0.000 0.943 101 T HN 0.227 8.467 8.240 -0.000 0.000 0.444 102 V N 3.345 123.309 119.914 0.084 0.000 2.823 102 V HA 0.752 4.872 4.120 -0.001 0.000 0.312 102 V C -0.850 175.453 176.094 0.349 0.000 1.072 102 V CA -1.052 61.364 62.300 0.193 0.000 0.937 102 V CB 1.826 33.745 31.823 0.160 0.000 1.013 102 V HN 0.965 9.155 8.190 -0.000 0.000 0.430 103 L N 3.586 125.047 121.223 0.396 0.000 2.385 103 L HA 0.689 5.028 4.340 -0.001 0.000 0.273 103 L C -0.969 175.974 176.870 0.121 0.000 0.990 103 L CA -0.569 54.443 54.840 0.287 0.000 0.821 103 L CB 1.724 43.919 42.059 0.226 0.000 1.279 103 L HN 0.674 8.904 8.230 -0.000 0.000 0.412 104 L N 5.218 126.203 121.223 -0.396 0.000 2.295 104 L HA 0.410 4.749 4.340 -0.001 0.000 0.288 104 L C -1.212 175.510 176.870 -0.248 0.000 1.079 104 L CA 0.350 54.698 54.840 -0.820 0.000 0.830 104 L CB -0.111 41.021 42.059 -1.544 0.000 1.200 104 L HN 0.766 8.996 8.230 -0.000 0.000 0.438 105 H N 4.255 123.218 119.070 -0.179 0.000 2.658 105 H HA 0.387 4.942 4.556 -0.001 0.000 0.337 105 H C -0.465 174.827 175.328 -0.060 0.000 1.009 105 H CA -0.352 55.673 56.048 -0.037 0.000 1.231 105 H CB 0.916 30.791 29.762 0.189 0.000 1.508 105 H HN 0.644 8.924 8.280 -0.000 0.000 0.517 106 E N 3.947 123.865 120.200 -0.470 0.000 2.269 106 E HA -0.231 4.119 4.350 -0.001 0.000 0.223 106 E C 1.003 177.491 176.600 -0.186 0.000 1.244 106 E CA 1.343 57.535 56.400 -0.346 0.000 0.713 106 E CB -1.730 27.726 29.700 -0.407 0.000 1.178 106 E HN 1.190 9.550 8.360 -0.000 0.000 0.370 107 G N -1.300 107.397 108.800 -0.171 0.000 2.199 107 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.254 107 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.254 107 G C 0.265 175.094 174.900 -0.119 0.000 0.982 107 G CA 0.462 45.487 45.100 -0.125 0.000 0.632 107 G HN 0.498 8.788 8.290 -0.000 0.000 0.529 108 S N -0.817 114.799 115.700 -0.140 0.000 2.536 108 S HA 0.629 5.099 4.470 -0.001 0.000 0.287 108 S C -0.848 173.679 174.600 -0.122 0.000 1.101 108 S CA -0.698 57.453 58.200 -0.081 0.000 0.950 108 S CB 1.313 64.489 63.200 -0.040 0.000 1.056 108 S HN 0.366 8.676 8.310 -0.000 0.000 0.481 109 W N 2.534 123.841 121.300 0.012 0.000 2.335 109 W HA 0.528 5.188 4.660 -0.001 0.000 0.306 109 W C 0.741 177.210 176.519 -0.083 0.000 1.216 109 W CA -0.451 56.898 57.345 0.006 0.000 1.237 109 W CB 0.537 30.010 29.460 0.021 0.000 1.243 109 W HN 0.309 8.489 8.180 -0.000 0.000 0.493 110 R N 3.318 123.878 120.500 0.099 0.000 2.744 110 R HA 0.522 4.861 4.340 -0.001 0.000 0.279 110 R C -0.750 175.529 176.300 -0.036 0.000 0.977 110 R CA -1.272 54.722 56.100 -0.177 0.000 0.906 110 R CB 2.133 31.994 30.300 -0.732 0.000 1.197 110 R HN 0.390 8.660 8.270 -0.000 0.000 0.463 111 I N 2.375 122.818 120.570 -0.212 0.000 2.471 111 I HA -0.022 4.147 4.170 -0.001 0.000 0.286 111 I C 1.190 177.391 176.117 0.141 0.000 1.079 111 I CA -0.050 61.127 61.300 -0.206 0.000 1.398 111 I CB 1.231 38.716 38.000 -0.858 0.000 1.403 111 I HN 0.462 8.672 8.210 -0.000 0.000 0.530 112 V N 4.147 124.164 119.914 0.171 0.000 2.685 112 V HA 0.009 4.129 4.120 -0.001 0.000 0.244 112 V C 0.693 176.835 176.094 0.080 0.000 1.054 112 V CA 1.021 63.418 62.300 0.163 0.000 1.076 112 V CB 0.113 31.969 31.823 0.056 0.000 0.725 112 V HN 0.902 9.092 8.190 -0.000 0.000 0.467 113 S N -0.326 115.386 115.700 0.020 0.000 2.547 113 S HA 0.595 5.064 4.470 -0.001 0.000 0.270 113 S C -1.090 173.469 174.600 -0.067 0.000 1.150 113 S CA -0.825 57.355 58.200 -0.032 0.000 0.850 113 S CB 2.555 65.719 63.200 -0.061 0.000 1.118 113 S HN 0.255 8.565 8.310 -0.000 0.000 0.461 114 K N 1.628 121.958 120.400 -0.116 0.000 2.579 114 K HA 0.611 4.930 4.320 -0.001 0.000 0.250 114 K C -1.091 175.434 176.600 -0.124 0.000 0.952 114 K CA -0.750 55.461 56.287 -0.126 0.000 0.857 114 K CB 1.613 33.987 32.500 -0.211 0.000 1.123 114 K HN 0.920 9.170 8.250 -0.000 0.000 0.433 115 V N 2.203 122.083 119.914 -0.057 0.000 2.628 115 V HA 0.755 4.875 4.120 -0.001 0.000 0.306 115 V C -1.232 174.836 176.094 -0.043 0.000 1.045 115 V CA -0.499 61.725 62.300 -0.128 0.000 0.905 115 V CB 0.739 32.471 31.823 -0.153 0.000 0.997 115 V HN 0.769 8.959 8.190 -0.000 0.000 0.436 116 Y N 2.578 122.800 120.300 -0.130 0.000 2.644 116 Y HA 0.976 5.525 4.550 -0.001 0.000 0.338 116 Y C -0.624 175.256 175.900 -0.034 0.000 1.119 116 Y CA -1.460 56.603 58.100 -0.062 0.000 1.060 116 Y CB 1.635 40.158 38.460 0.106 0.000 1.294 116 Y HN 0.999 9.279 8.280 -0.000 0.000 0.472 117 R N 0.926 121.534 120.500 0.180 0.000 2.698 117 R HA 0.716 5.056 4.340 -0.001 0.000 0.275 117 R C -2.268 174.114 176.300 0.137 0.000 1.001 117 R CA -0.813 55.348 56.100 0.101 0.000 0.896 117 R CB 1.231 31.503 30.300 -0.047 0.000 1.218 117 R HN 0.822 9.092 8.270 -0.000 0.000 0.462 118 I N 3.098 123.675 120.570 0.012 0.000 2.331 118 I HA 0.424 4.593 4.170 -0.001 0.000 0.292 118 I C 0.673 176.712 176.117 -0.131 0.000 0.998 118 I CA -0.854 60.292 61.300 -0.257 0.000 1.267 118 I CB 1.400 39.213 38.000 -0.312 0.000 1.386 118 I HN 0.481 8.691 8.210 -0.000 0.000 0.476 119 R N 0.000 120.427 120.500 -0.121 0.000 2.786 119 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 119 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 119 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 119 R HN 0.000 8.270 8.270 -0.000 0.000 0.535