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 2x89_1_D DATA FIRST_RESID 6 DATA SEQUENCE MIQVYSRHPA ENGKSNFLNc YVSGFHPSDI EVDLLKNGER IEKVEHSDLS DATA SEQUENCE FSKDWSFYLL YYTEFTPTEK DEYAcRVNHV TLSQPKIVKW DR 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 6 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 6 M C 0.000 176.409 176.300 0.182 0.000 1.140 6 M CA 0.000 55.407 55.300 0.178 0.000 0.988 6 M CB 0.000 32.710 32.600 0.183 0.000 1.302 7 I N 1.056 121.728 120.570 0.170 0.000 2.410 7 I HA 0.572 4.745 4.170 0.005 0.000 0.286 7 I C -0.933 175.308 176.117 0.207 0.000 1.009 7 I CA -0.363 61.038 61.300 0.168 0.000 1.111 7 I CB 1.882 39.928 38.000 0.077 0.000 1.262 7 I HN 0.210 8.420 8.210 -0.000 0.000 0.443 8 Q N 4.803 124.792 119.800 0.314 0.000 2.372 8 Q HA 0.704 5.046 4.340 0.005 0.000 0.273 8 Q C -1.813 174.367 176.000 0.301 0.000 1.078 8 Q CA -0.738 55.215 55.803 0.250 0.000 0.806 8 Q CB 3.262 32.103 28.738 0.172 0.000 1.332 8 Q HN 0.498 8.768 8.270 -0.000 0.000 0.435 9 V N 4.599 124.656 119.914 0.239 0.000 2.444 9 V HA 0.578 4.701 4.120 0.005 0.000 0.294 9 V C -1.171 175.087 176.094 0.273 0.000 1.022 9 V CA -0.522 61.896 62.300 0.197 0.000 0.850 9 V CB 0.640 32.522 31.823 0.097 0.000 0.992 9 V HN 0.754 8.944 8.190 -0.000 0.000 0.426 10 Y N 1.829 122.147 120.300 0.030 0.000 2.655 10 Y HA 0.806 5.359 4.550 0.004 0.000 0.336 10 Y C -0.060 175.864 175.900 0.039 0.000 1.154 10 Y CA -1.174 56.940 58.100 0.024 0.000 1.055 10 Y CB 1.431 39.891 38.460 0.000 0.000 1.295 10 Y HN 0.525 8.805 8.280 -0.000 0.000 0.465 11 S N 0.755 116.550 115.700 0.158 0.000 2.585 11 S HA 0.327 4.800 4.470 0.005 0.000 0.277 11 S C 0.793 175.460 174.600 0.111 0.000 1.241 11 S CA -0.522 57.761 58.200 0.139 0.000 1.041 11 S CB 1.865 65.235 63.200 0.284 0.000 0.987 11 S HN 0.982 9.292 8.310 -0.000 0.000 0.512 12 R N 1.100 121.613 120.500 0.022 0.000 2.105 12 R HA -0.072 4.271 4.340 0.005 0.000 0.239 12 R C 0.339 176.463 176.300 -0.293 0.000 1.135 12 R CA 1.473 57.479 56.100 -0.157 0.000 0.967 12 R CB -0.092 30.056 30.300 -0.254 0.000 0.861 12 R HN 0.815 9.085 8.270 -0.000 0.000 0.442 13 H N -1.326 117.816 119.070 0.121 0.000 2.855 13 H HA 0.354 4.912 4.556 0.004 0.000 0.363 13 H C -2.419 172.957 175.328 0.079 0.000 1.185 13 H CA -2.675 53.421 56.048 0.081 0.000 1.174 13 H CB 1.306 31.101 29.762 0.054 0.000 1.857 13 H HN -0.019 8.261 8.280 -0.000 0.000 0.565 14 P HA 0.093 4.513 4.420 -0.000 0.000 0.268 14 P C -0.523 176.835 177.300 0.097 0.000 1.205 14 P CA -0.326 62.844 63.100 0.117 0.000 0.771 14 P CB 0.283 32.030 31.700 0.079 0.000 0.858 15 A N 2.272 125.143 122.820 0.086 0.000 2.548 15 A HA 0.346 4.669 4.320 0.005 0.000 0.247 15 A C 1.717 179.306 177.584 0.008 0.000 1.067 15 A CA 0.534 52.600 52.037 0.048 0.000 0.757 15 A CB -0.755 18.245 19.000 -0.000 0.000 0.996 15 A HN 0.637 8.787 8.150 -0.000 0.000 0.504 16 E N 1.968 122.143 120.200 -0.041 0.000 2.007 16 E HA -0.011 4.342 4.350 0.005 0.000 0.194 16 E C 1.535 178.117 176.600 -0.031 0.000 0.999 16 E CA 2.985 59.358 56.400 -0.045 0.000 0.811 16 E CB -1.297 28.403 29.700 -0.000 0.000 0.762 16 E HN 2.548 10.908 8.360 -0.000 0.000 0.450 17 N N -2.887 115.787 118.700 -0.043 0.000 2.984 17 N HA 0.062 4.805 4.740 0.005 0.000 0.199 17 N C 1.563 177.057 175.510 -0.028 0.000 0.934 17 N CA 1.639 54.679 53.050 -0.017 0.000 1.043 17 N CB -1.911 36.576 38.487 -0.000 0.000 1.015 17 N HN 1.683 10.063 8.380 -0.000 0.000 0.557 18 G N -3.325 105.441 108.800 -0.057 0.000 4.791 18 G HA2 0.627 4.589 3.960 0.005 0.000 0.219 18 G HA3 0.627 4.589 3.960 0.005 0.000 0.219 18 G C 0.552 175.406 174.900 -0.076 0.000 0.699 18 G CA 1.866 46.932 45.100 -0.056 0.000 1.017 18 G HN 1.456 9.746 8.290 -0.000 0.000 0.670 19 K N -0.235 120.101 120.400 -0.107 0.000 2.183 19 K HA 0.831 5.154 4.320 0.005 0.000 0.218 19 K C 0.921 177.450 176.600 -0.119 0.000 1.025 19 K CA 1.170 57.400 56.287 -0.096 0.000 0.944 19 K CB 0.056 32.504 32.500 -0.086 0.000 0.936 19 K HN 1.705 9.955 8.250 -0.000 0.000 0.460 20 S N 0.011 115.610 115.700 -0.168 0.000 2.995 20 S HA 0.273 4.746 4.470 0.005 0.000 0.270 20 S C -2.054 172.473 174.600 -0.122 0.000 0.575 20 S CA -0.143 57.947 58.200 -0.183 0.000 0.637 20 S CB -0.566 62.571 63.200 -0.106 0.000 0.828 20 S HN 0.857 9.167 8.310 -0.000 0.000 0.637 21 N N 1.867 120.460 118.700 -0.180 0.000 3.308 21 N HA 0.680 5.423 4.740 0.005 0.000 0.276 21 N C -2.084 173.495 175.510 0.114 0.000 1.533 21 N CA -0.505 52.558 53.050 0.021 0.000 0.878 21 N CB 1.058 39.418 38.487 -0.212 0.000 1.566 21 N HN 0.466 8.846 8.380 -0.000 0.000 0.546 22 F N 0.852 120.943 119.950 0.235 0.000 2.547 22 F HA 0.488 5.019 4.527 0.006 0.000 0.316 22 F C -0.163 175.775 175.800 0.231 0.000 1.121 22 F CA -0.825 57.334 58.000 0.266 0.000 0.911 22 F CB 1.782 40.833 39.000 0.086 0.000 1.179 22 F HN 0.251 8.551 8.300 -0.000 0.000 0.443 23 L N 4.213 125.501 121.223 0.109 0.000 2.292 23 L HA 0.467 4.810 4.340 0.005 0.000 0.284 23 L C -0.960 175.852 176.870 -0.097 0.000 1.065 23 L CA -0.074 54.583 54.840 -0.304 0.000 0.806 23 L CB 0.705 42.194 42.059 -0.951 0.000 1.175 23 L HN 0.579 8.809 8.230 -0.000 0.000 0.431 24 N N 3.404 121.979 118.700 -0.208 0.000 2.314 24 N HA 0.488 5.231 4.740 0.005 0.000 0.304 24 N C -1.622 173.832 175.510 -0.094 0.000 1.073 24 N CA -0.668 52.275 53.050 -0.178 0.000 0.822 24 N CB 1.727 39.882 38.487 -0.553 0.000 1.280 24 N HN 0.577 8.957 8.380 -0.000 0.000 0.489 25 c N 3.463 122.117 118.600 0.090 0.000 2.291 25 c HA 0.369 4.942 4.570 0.005 0.000 0.322 25 c C -0.749 173.521 174.090 0.299 0.000 1.205 25 c CA -0.753 55.674 56.329 0.163 0.000 1.495 25 c CB -1.418 41.150 42.510 0.096 0.000 2.127 25 c HN 0.778 9.008 8.230 -0.000 0.000 0.452 26 Y N 5.710 126.134 120.300 0.206 0.000 2.359 26 Y HA 0.583 5.135 4.550 0.004 0.000 0.334 26 Y C -0.478 175.552 175.900 0.218 0.000 1.058 26 Y CA 0.107 58.361 58.100 0.257 0.000 1.244 26 Y CB 0.775 39.417 38.460 0.304 0.000 1.187 26 Y HN 0.497 8.777 8.280 -0.000 0.000 0.510 27 V N 6.552 126.359 119.914 -0.178 0.000 2.443 27 V HA 0.416 4.539 4.120 0.005 0.000 0.293 27 V C -0.767 175.183 176.094 -0.241 0.000 1.021 27 V CA -0.606 61.640 62.300 -0.090 0.000 0.848 27 V CB 1.400 33.264 31.823 0.069 0.000 0.998 27 V HN 0.849 9.039 8.190 -0.000 0.000 0.424 28 S N 2.480 118.080 115.700 -0.167 0.000 2.536 28 S HA 0.819 5.292 4.470 0.005 0.000 0.298 28 S C 0.712 175.321 174.600 0.016 0.000 1.083 28 S CA 0.132 58.261 58.200 -0.118 0.000 0.995 28 S CB 1.863 64.980 63.200 -0.138 0.000 1.058 28 S HN 2.269 10.579 8.310 -0.000 0.000 0.488 29 G N 0.478 109.140 108.800 -0.230 0.000 2.159 29 G HA2 -0.195 3.768 3.960 0.005 0.000 0.256 29 G HA3 -0.195 3.768 3.960 0.005 0.000 0.256 29 G C -0.323 174.522 174.900 -0.091 0.000 0.977 29 G CA 0.133 44.936 45.100 -0.494 0.000 0.652 29 G HN 0.727 9.017 8.290 -0.000 0.000 0.531 30 F N -0.107 120.063 119.950 0.366 0.000 2.551 30 F HA 0.637 5.167 4.527 0.005 0.000 0.316 30 F C 0.507 176.419 175.800 0.186 0.000 1.089 30 F CA -1.131 57.090 58.000 0.369 0.000 0.915 30 F CB 1.493 40.571 39.000 0.130 0.000 1.186 30 F HN 0.037 8.337 8.300 -0.000 0.000 0.456 31 H N 3.868 123.055 119.070 0.195 0.000 2.683 31 H HA 0.164 4.723 4.556 0.005 0.000 0.339 31 H C -1.616 173.753 175.328 0.068 0.000 1.081 31 H CA -1.505 54.537 56.048 -0.011 0.000 1.432 31 H CB 0.582 30.285 29.762 -0.098 0.000 1.462 31 H HN 0.254 8.534 8.280 -0.000 0.000 0.557 32 P HA -0.224 4.196 4.420 -0.000 0.000 0.217 32 P C 1.168 178.507 177.300 0.064 0.000 1.148 32 P CA 1.751 64.869 63.100 0.030 0.000 0.828 32 P CB 0.216 31.839 31.700 -0.129 0.000 0.783 33 S N -1.488 114.263 115.700 0.084 0.000 2.453 33 S HA -0.091 4.382 4.470 0.005 0.000 0.231 33 S C 1.630 176.270 174.600 0.066 0.000 1.005 33 S CA 0.870 59.110 58.200 0.066 0.000 0.949 33 S CB -0.960 62.271 63.200 0.052 0.000 0.774 33 S HN -0.005 8.305 8.310 -0.000 0.000 0.510 34 D N 1.849 122.311 120.400 0.103 0.000 2.269 34 D HA 0.179 4.822 4.640 0.005 0.000 0.208 34 D C 0.787 177.126 176.300 0.064 0.000 0.963 34 D CA 0.715 54.783 54.000 0.113 0.000 0.864 34 D CB 0.021 40.975 40.800 0.255 0.000 0.936 34 D HN 0.741 9.111 8.370 -0.000 0.000 0.505 35 I N -3.110 117.478 120.570 0.030 0.000 2.894 35 I HA 0.465 4.638 4.170 0.005 0.000 0.302 35 I C -0.967 175.110 176.117 -0.066 0.000 1.188 35 I CA -1.047 60.222 61.300 -0.052 0.000 1.014 35 I CB 2.860 40.748 38.000 -0.186 0.000 1.242 35 I HN -0.374 7.836 8.210 -0.000 0.000 0.430 36 E N 3.535 123.675 120.200 -0.100 0.000 2.176 36 E HA 0.621 4.974 4.350 0.005 0.000 0.267 36 E C -1.841 174.628 176.600 -0.219 0.000 0.893 36 E CA -0.750 55.581 56.400 -0.115 0.000 0.761 36 E CB 2.448 32.110 29.700 -0.063 0.000 1.133 36 E HN 0.587 8.947 8.360 -0.000 0.000 0.409 37 V N 4.908 124.636 119.914 -0.311 0.000 2.407 37 V HA 0.281 4.404 4.120 0.005 0.000 0.291 37 V C -0.741 175.201 176.094 -0.252 0.000 1.018 37 V CA -0.910 61.118 62.300 -0.453 0.000 0.842 37 V CB 1.583 32.738 31.823 -1.113 0.000 0.996 37 V HN 0.681 8.871 8.190 -0.000 0.000 0.426 38 D N 4.767 125.066 120.400 -0.168 0.000 2.185 38 D HA 0.588 5.231 4.640 0.005 0.000 0.247 38 D C -0.373 175.882 176.300 -0.075 0.000 1.027 38 D CA -0.250 53.696 54.000 -0.090 0.000 0.861 38 D CB 2.641 43.401 40.800 -0.066 0.000 1.202 38 D HN 0.291 8.661 8.370 -0.000 0.000 0.453 39 L N 1.592 122.794 121.223 -0.035 0.000 2.322 39 L HA 0.509 4.852 4.340 0.005 0.000 0.279 39 L C -0.358 176.517 176.870 0.008 0.000 1.036 39 L CA -0.835 53.999 54.840 -0.011 0.000 0.807 39 L CB 1.077 43.136 42.059 0.001 0.000 1.226 39 L HN 0.107 8.337 8.230 -0.000 0.000 0.433 40 L N 3.270 124.508 121.223 0.025 0.000 2.365 40 L HA 0.512 4.854 4.340 0.005 0.000 0.273 40 L C -0.382 176.481 176.870 -0.012 0.000 1.000 40 L CA -0.483 54.357 54.840 -0.000 0.000 0.819 40 L CB 2.108 44.149 42.059 -0.029 0.000 1.284 40 L HN 0.471 8.701 8.230 -0.000 0.000 0.418 41 K N 2.581 122.931 120.400 -0.083 0.000 2.235 41 K HA 0.336 4.659 4.320 0.005 0.000 0.266 41 K C -0.074 176.370 176.600 -0.261 0.000 0.980 41 K CA -0.416 55.680 56.287 -0.318 0.000 0.849 41 K CB 0.605 32.985 32.500 -0.200 0.000 1.098 41 K HN 0.667 8.917 8.250 -0.000 0.000 0.445 42 N N 3.093 121.598 118.700 -0.326 0.000 2.708 42 N HA -0.264 4.479 4.740 0.005 0.000 0.251 42 N C 0.429 175.870 175.510 -0.115 0.000 1.017 42 N CA 0.714 53.652 53.050 -0.187 0.000 0.742 42 N CB -0.929 37.466 38.487 -0.153 0.000 0.943 42 N HN 1.050 9.430 8.380 -0.000 0.000 0.539 43 G N -1.741 106.996 108.800 -0.105 0.000 2.184 43 G HA2 -0.323 3.640 3.960 0.005 0.000 0.264 43 G HA3 -0.323 3.640 3.960 0.005 0.000 0.264 43 G C -0.324 174.543 174.900 -0.055 0.000 0.975 43 G CA 0.562 45.621 45.100 -0.067 0.000 0.642 43 G HN 0.437 8.727 8.290 -0.000 0.000 0.536 44 E N -0.147 120.017 120.200 -0.060 0.000 2.199 44 E HA 0.413 4.766 4.350 0.005 0.000 0.269 44 E C 0.311 176.892 176.600 -0.032 0.000 0.899 44 E CA -1.093 55.282 56.400 -0.042 0.000 0.772 44 E CB 1.403 31.079 29.700 -0.040 0.000 1.155 44 E HN 0.384 8.744 8.360 -0.000 0.000 0.408 45 R N 2.816 123.303 120.500 -0.022 0.000 2.480 45 R HA 0.058 4.401 4.340 0.005 0.000 0.303 45 R C 0.030 176.329 176.300 -0.001 0.000 0.985 45 R CA 0.088 56.180 56.100 -0.014 0.000 1.051 45 R CB -0.057 30.235 30.300 -0.014 0.000 0.935 45 R HN 0.469 8.739 8.270 -0.000 0.000 0.410 46 I N 5.031 125.607 120.570 0.011 0.000 2.496 46 I HA -0.054 4.118 4.170 0.005 0.000 0.285 46 I C 1.448 177.574 176.117 0.016 0.000 1.080 46 I CA -0.149 61.168 61.300 0.027 0.000 1.404 46 I CB 1.358 39.389 38.000 0.051 0.000 1.403 46 I HN 0.712 8.922 8.210 -0.000 0.000 0.539 47 E N 4.567 124.776 120.200 0.015 0.000 2.016 47 E HA -0.058 4.294 4.350 0.005 0.000 0.190 47 E C 0.188 176.792 176.600 0.007 0.000 0.985 47 E CA 1.072 57.478 56.400 0.009 0.000 0.802 47 E CB 0.048 29.753 29.700 0.009 0.000 0.762 47 E HN 0.388 8.748 8.360 -0.000 0.000 0.448 48 K N 1.854 122.258 120.400 0.007 0.000 2.284 48 K HA 0.305 4.627 4.320 0.005 0.000 0.287 48 K C -0.563 176.030 176.600 -0.011 0.000 1.081 48 K CA -0.325 55.961 56.287 -0.002 0.000 0.910 48 K CB 1.349 33.849 32.500 0.001 0.000 1.088 48 K HN -0.125 8.125 8.250 -0.000 0.000 0.478 49 V N 3.743 123.646 119.914 -0.017 0.000 2.407 49 V HA 0.258 4.381 4.120 0.005 0.000 0.291 49 V C 0.132 176.171 176.094 -0.093 0.000 1.018 49 V CA -0.825 61.459 62.300 -0.027 0.000 0.842 49 V CB 1.577 33.423 31.823 0.038 0.000 0.996 49 V HN 0.624 8.814 8.190 -0.000 0.000 0.426 50 E N 3.040 123.056 120.200 -0.306 0.000 2.239 50 E HA 0.752 5.105 4.350 0.005 0.000 0.261 50 E C -1.122 175.099 176.600 -0.632 0.000 1.016 50 E CA -0.814 55.267 56.400 -0.532 0.000 0.882 50 E CB 1.931 31.206 29.700 -0.708 0.000 1.190 50 E HN 0.963 9.323 8.360 -0.000 0.000 0.415 51 H N -2.513 116.248 119.070 -0.516 0.000 2.996 51 H HA 0.374 4.933 4.556 0.004 0.000 0.368 51 H C -0.698 174.552 175.328 -0.130 0.000 1.185 51 H CA -1.074 54.712 56.048 -0.437 0.000 1.160 51 H CB 0.750 29.953 29.762 -0.932 0.000 1.820 51 H HN 0.445 8.725 8.280 -0.000 0.000 0.547 52 S N 1.242 117.043 115.700 0.167 0.000 2.580 52 S HA 0.022 4.495 4.470 0.005 0.000 0.261 52 S C -0.085 174.530 174.600 0.026 0.000 1.366 52 S CA -0.374 57.874 58.200 0.079 0.000 0.996 52 S CB 0.332 63.549 63.200 0.028 0.000 0.902 52 S HN 0.702 9.012 8.310 -0.000 0.000 0.566 53 D N 0.397 120.778 120.400 -0.031 0.000 2.339 53 D HA 0.203 4.845 4.640 0.005 0.000 0.245 53 D C 0.162 176.361 176.300 -0.169 0.000 1.115 53 D CA -0.369 53.596 54.000 -0.057 0.000 0.917 53 D CB 0.493 41.266 40.800 -0.045 0.000 1.192 53 D HN 0.466 8.836 8.370 -0.000 0.000 0.428 54 L N 1.653 122.754 121.223 -0.204 0.000 2.540 54 L HA -0.024 4.319 4.340 0.005 0.000 0.276 54 L C -0.115 176.422 176.870 -0.555 0.000 1.212 54 L CA 0.770 55.363 54.840 -0.412 0.000 0.893 54 L CB 0.153 41.977 42.059 -0.393 0.000 1.138 54 L HN 0.215 8.445 8.230 -0.000 0.000 0.491 55 S N 4.107 119.272 115.700 -0.891 0.000 2.648 55 S HA 0.713 5.186 4.470 0.005 0.000 0.305 55 S C -0.974 172.953 174.600 -1.121 0.000 1.094 55 S CA -0.461 57.227 58.200 -0.853 0.000 0.983 55 S CB 1.356 64.014 63.200 -0.904 0.000 1.101 55 S HN 0.328 8.638 8.310 -0.000 0.000 0.514 56 F N 1.522 121.302 119.950 -0.283 0.000 2.518 56 F HA 0.465 4.995 4.527 0.004 0.000 0.323 56 F C 0.917 176.560 175.800 -0.262 0.000 1.129 56 F CA -0.702 57.117 58.000 -0.302 0.000 0.920 56 F CB 1.697 40.324 39.000 -0.621 0.000 1.160 56 F HN 0.663 8.963 8.300 -0.000 0.000 0.440 57 S N 2.358 118.078 115.700 0.033 0.000 2.596 57 S HA 0.122 4.595 4.470 0.005 0.000 0.260 57 S C 1.222 175.719 174.600 -0.172 0.000 1.336 57 S CA -0.406 57.796 58.200 0.002 0.000 0.993 57 S CB 0.741 63.977 63.200 0.060 0.000 0.923 57 S HN 0.763 9.073 8.310 -0.000 0.000 0.567 58 K N 0.370 120.720 120.400 -0.084 0.000 2.173 58 K HA -0.178 4.144 4.320 0.005 0.000 0.207 58 K C 1.356 178.035 176.600 0.131 0.000 1.046 58 K CA 1.806 58.075 56.287 -0.031 0.000 0.929 58 K CB -0.425 32.093 32.500 0.030 0.000 0.720 58 K HN 0.704 8.954 8.250 -0.000 0.000 0.453 59 D N -0.528 119.957 120.400 0.140 0.000 2.340 59 D HA -0.105 4.538 4.640 0.005 0.000 0.220 59 D C -0.342 176.194 176.300 0.393 0.000 1.039 59 D CA -0.046 54.096 54.000 0.236 0.000 0.866 59 D CB 0.171 41.051 40.800 0.135 0.000 0.913 59 D HN 0.336 8.706 8.370 -0.000 0.000 0.523 60 W N 1.844 123.253 121.300 0.181 0.000 4.435 60 W HA -0.247 4.413 4.660 0.001 0.000 0.351 60 W C 0.048 176.789 176.519 0.371 0.000 1.319 60 W CA 0.739 58.253 57.345 0.283 0.000 0.791 60 W CB -2.250 27.293 29.460 0.139 0.000 2.419 60 W HN 0.080 8.260 8.180 -0.000 0.000 1.406 61 S N 0.388 116.268 115.700 0.300 0.000 2.713 61 S HA 0.895 5.368 4.470 0.005 0.000 0.283 61 S C -0.684 173.959 174.600 0.071 0.000 1.161 61 S CA -0.567 57.661 58.200 0.047 0.000 0.999 61 S CB 2.218 65.341 63.200 -0.129 0.000 1.039 61 S HN 0.329 8.639 8.310 -0.000 0.000 0.548 62 F N -1.312 118.631 119.950 -0.012 0.000 2.588 62 F HA 0.808 5.338 4.527 0.004 0.000 0.310 62 F C -0.720 174.979 175.800 -0.168 0.000 1.082 62 F CA -1.549 56.249 58.000 -0.337 0.000 0.929 62 F CB 0.610 39.196 39.000 -0.689 0.000 1.254 62 F HN 0.790 9.090 8.300 -0.000 0.000 0.455 63 Y N 0.050 120.232 120.300 -0.197 0.000 2.693 63 Y HA 0.933 5.485 4.550 0.004 0.000 0.331 63 Y C -1.690 174.077 175.900 -0.222 0.000 1.092 63 Y CA -1.843 56.087 58.100 -0.284 0.000 1.131 63 Y CB 1.631 39.828 38.460 -0.439 0.000 1.318 63 Y HN 0.662 8.942 8.280 -0.000 0.000 0.510 64 L N 1.464 122.617 121.223 -0.117 0.000 2.415 64 L HA 0.514 4.857 4.340 0.005 0.000 0.256 64 L C -1.323 175.585 176.870 0.064 0.000 1.010 64 L CA -0.976 53.795 54.840 -0.115 0.000 0.826 64 L CB 2.785 44.747 42.059 -0.161 0.000 1.405 64 L HN 0.587 8.817 8.230 -0.000 0.000 0.410 65 L N 1.895 123.153 121.223 0.058 0.000 2.298 65 L HA 0.474 4.817 4.340 0.005 0.000 0.284 65 L C -1.408 175.565 176.870 0.172 0.000 1.013 65 L CA -0.456 54.507 54.840 0.205 0.000 0.824 65 L CB 1.280 43.469 42.059 0.218 0.000 1.221 65 L HN 0.449 8.679 8.230 -0.000 0.000 0.418 66 Y N 3.573 124.000 120.300 0.212 0.000 2.341 66 Y HA 0.482 5.035 4.550 0.005 0.000 0.337 66 Y C -0.243 175.760 175.900 0.172 0.000 1.014 66 Y CA -0.547 57.636 58.100 0.139 0.000 1.111 66 Y CB 1.408 39.895 38.460 0.044 0.000 1.194 66 Y HN 0.424 8.704 8.280 -0.000 0.000 0.462 67 Y N -0.511 119.900 120.300 0.184 0.000 2.597 67 Y HA 0.831 5.384 4.550 0.005 0.000 0.340 67 Y C -0.972 175.033 175.900 0.175 0.000 1.097 67 Y CA -1.246 56.943 58.100 0.149 0.000 1.037 67 Y CB 1.991 40.540 38.460 0.148 0.000 1.305 67 Y HN 0.456 8.736 8.280 -0.000 0.000 0.463 68 T N 1.082 115.820 114.554 0.306 0.000 2.923 68 T HA 0.256 4.609 4.350 0.005 0.000 0.311 68 T C -1.576 173.116 174.700 -0.013 0.000 1.183 68 T CA -0.678 61.505 62.100 0.138 0.000 1.020 68 T CB 1.536 70.411 68.868 0.012 0.000 1.165 68 T HN 0.893 9.133 8.240 -0.000 0.000 0.482 69 E N 3.147 123.159 120.200 -0.313 0.000 2.384 69 E HA 0.515 4.867 4.350 0.005 0.000 0.266 69 E C -0.646 175.836 176.600 -0.197 0.000 1.012 69 E CA -0.161 55.761 56.400 -0.796 0.000 0.901 69 E CB 0.279 29.607 29.700 -0.620 0.000 0.967 69 E HN 0.488 8.848 8.360 -0.000 0.000 0.435 70 F N 0.357 120.048 119.950 -0.432 0.000 2.711 70 F HA 0.600 5.129 4.527 0.004 0.000 0.313 70 F C -1.373 174.318 175.800 -0.182 0.000 1.141 70 F CA -1.009 56.838 58.000 -0.255 0.000 0.941 70 F CB 1.672 40.479 39.000 -0.320 0.000 1.349 70 F HN 0.141 8.441 8.300 -0.000 0.000 0.464 71 T N 3.052 117.371 114.554 -0.392 0.000 2.934 71 T HA 0.389 4.742 4.350 0.005 0.000 0.328 71 T C -2.850 171.616 174.700 -0.390 0.000 1.068 71 T CA -1.196 60.641 62.100 -0.437 0.000 1.018 71 T CB 1.067 69.830 68.868 -0.175 0.000 1.009 71 T HN 0.382 8.622 8.240 -0.000 0.000 0.471 72 P HA 0.270 4.690 4.420 -0.000 0.000 0.271 72 P C 0.008 177.299 177.300 -0.014 0.000 1.218 72 P CA -0.189 62.807 63.100 -0.172 0.000 0.780 72 P CB 0.597 32.199 31.700 -0.165 0.000 0.901 73 T N -2.332 112.288 114.554 0.110 0.000 2.905 73 T HA 0.276 4.629 4.350 0.005 0.000 0.283 73 T C 1.069 175.819 174.700 0.083 0.000 1.031 73 T CA -0.672 61.471 62.100 0.071 0.000 1.002 73 T CB 1.308 70.221 68.868 0.075 0.000 1.200 73 T HN 0.348 8.588 8.240 -0.000 0.000 0.560 74 E N 0.310 120.543 120.200 0.055 0.000 2.085 74 E HA -0.123 4.230 4.350 0.005 0.000 0.194 74 E C 1.221 177.858 176.600 0.062 0.000 0.994 74 E CA 1.211 57.642 56.400 0.051 0.000 0.801 74 E CB 0.059 29.779 29.700 0.033 0.000 0.743 74 E HN 0.555 8.915 8.360 -0.000 0.000 0.453 75 K N -0.060 120.374 120.400 0.057 0.000 2.438 75 K HA 0.130 4.452 4.320 0.005 0.000 0.206 75 K C -0.369 176.247 176.600 0.027 0.000 1.081 75 K CA -0.252 56.059 56.287 0.041 0.000 1.053 75 K CB 1.012 33.524 32.500 0.021 0.000 0.908 75 K HN -0.052 8.198 8.250 -0.000 0.000 0.556 76 D N 2.971 123.399 120.400 0.046 0.000 2.425 76 D HA 0.034 4.677 4.640 0.005 0.000 0.247 76 D C -0.069 176.192 176.300 -0.066 0.000 1.147 76 D CA 0.762 54.737 54.000 -0.041 0.000 0.879 76 D CB 0.999 41.797 40.800 -0.004 0.000 1.179 76 D HN 0.017 8.387 8.370 -0.000 0.000 0.456 77 E N 1.852 121.920 120.200 -0.219 0.000 2.191 77 E HA 0.319 4.672 4.350 0.005 0.000 0.274 77 E C -0.710 175.662 176.600 -0.381 0.000 0.948 77 E CA -0.575 55.737 56.400 -0.146 0.000 0.802 77 E CB 1.465 31.117 29.700 -0.079 0.000 1.137 77 E HN 0.347 8.707 8.360 -0.000 0.000 0.397 78 Y N -0.137 120.155 120.300 -0.013 0.000 2.485 78 Y HA 0.655 5.208 4.550 0.005 0.000 0.345 78 Y C 0.155 176.023 175.900 -0.054 0.000 0.998 78 Y CA -0.781 57.281 58.100 -0.062 0.000 1.059 78 Y CB 2.297 40.665 38.460 -0.155 0.000 1.234 78 Y HN 0.593 8.873 8.280 -0.000 0.000 0.461 79 A N 0.619 123.493 122.820 0.090 0.000 2.609 79 A HA 0.701 5.024 4.320 0.005 0.000 0.291 79 A C -1.844 175.749 177.584 0.016 0.000 1.096 79 A CA -0.746 51.313 52.037 0.037 0.000 0.684 79 A CB 1.192 20.195 19.000 0.006 0.000 1.282 79 A HN 0.841 8.991 8.150 -0.000 0.000 0.412 80 c N 0.551 119.149 118.600 -0.002 0.000 2.417 80 c HA 0.862 5.435 4.570 0.005 0.000 0.324 80 c C -0.022 174.036 174.090 -0.054 0.000 1.240 80 c CA -0.474 55.835 56.329 -0.033 0.000 1.632 80 c CB 0.677 43.174 42.510 -0.022 0.000 2.241 80 c HN 0.914 9.144 8.230 -0.000 0.000 0.499 81 R N 4.608 125.057 120.500 -0.085 0.000 2.409 81 R HA 0.715 5.058 4.340 0.005 0.000 0.313 81 R C -1.774 174.440 176.300 -0.144 0.000 0.953 81 R CA -0.315 55.728 56.100 -0.094 0.000 0.849 81 R CB 1.210 31.464 30.300 -0.077 0.000 1.171 81 R HN 0.647 8.917 8.270 -0.000 0.000 0.458 82 V N 4.935 124.759 119.914 -0.151 0.000 2.417 82 V HA 0.423 4.546 4.120 0.005 0.000 0.291 82 V C -0.321 175.678 176.094 -0.159 0.000 1.024 82 V CA -0.855 61.324 62.300 -0.201 0.000 0.861 82 V CB 1.625 33.301 31.823 -0.244 0.000 0.985 82 V HN 0.794 8.984 8.190 -0.000 0.000 0.436 83 N N 1.791 120.408 118.700 -0.139 0.000 2.272 83 N HA 0.453 5.195 4.740 0.005 0.000 0.305 83 N C -0.714 174.801 175.510 0.008 0.000 1.103 83 N CA -0.649 52.351 53.050 -0.084 0.000 0.791 83 N CB 1.951 40.399 38.487 -0.065 0.000 1.356 83 N HN 0.727 9.107 8.380 -0.000 0.000 0.486 84 H N -0.070 118.939 119.070 -0.101 0.000 2.629 84 H HA 0.209 4.768 4.556 0.005 0.000 0.357 84 H C -0.215 175.103 175.328 -0.017 0.000 1.121 84 H CA -0.417 55.606 56.048 -0.041 0.000 1.406 84 H CB 1.376 31.159 29.762 0.036 0.000 1.456 84 H HN 0.065 8.345 8.280 -0.000 0.000 0.579 85 V N 3.236 123.223 119.914 0.122 0.000 2.435 85 V HA 0.147 4.270 4.120 0.005 0.000 0.290 85 V C 0.146 176.282 176.094 0.071 0.000 1.030 85 V CA -0.368 61.974 62.300 0.069 0.000 0.881 85 V CB 1.768 33.616 31.823 0.042 0.000 0.983 85 V HN 0.814 9.004 8.190 -0.000 0.000 0.445 86 T N 6.475 121.062 114.554 0.055 0.000 2.807 86 T HA 0.591 4.944 4.350 0.005 0.000 0.279 86 T C -0.435 174.283 174.700 0.031 0.000 0.993 86 T CA -0.360 61.767 62.100 0.045 0.000 0.970 86 T CB 1.000 69.896 68.868 0.046 0.000 0.950 86 T HN 0.329 8.569 8.240 -0.000 0.000 0.441 87 L N 3.517 124.756 121.223 0.026 0.000 2.289 87 L HA 0.734 5.077 4.340 0.005 0.000 0.285 87 L C 0.451 177.332 176.870 0.017 0.000 1.049 87 L CA -0.531 54.321 54.840 0.020 0.000 0.804 87 L CB 1.301 43.371 42.059 0.018 0.000 1.195 87 L HN 0.796 9.026 8.230 -0.000 0.000 0.428 88 S N 1.303 117.013 115.700 0.015 0.000 2.596 88 S HA 0.405 4.878 4.470 0.005 0.000 0.270 88 S C -0.839 173.768 174.600 0.012 0.000 1.155 88 S CA -0.839 57.369 58.200 0.013 0.000 0.827 88 S CB 1.918 65.126 63.200 0.013 0.000 1.130 88 S HN 0.690 9.000 8.310 -0.000 0.000 0.467 89 Q N 0.058 119.864 119.800 0.011 0.000 2.460 89 Q HA -0.093 4.249 4.340 0.005 0.000 0.311 89 Q C -2.079 173.927 176.000 0.011 0.000 1.396 89 Q CA 0.691 56.500 55.803 0.010 0.000 0.838 89 Q CB -1.871 26.873 28.738 0.009 0.000 1.140 89 Q HN 0.775 9.045 8.270 -0.000 0.000 0.415 90 P HA 0.246 4.666 4.420 -0.000 0.000 0.274 90 P C -0.632 176.675 177.300 0.012 0.000 1.231 90 P CA 0.031 63.139 63.100 0.012 0.000 0.790 90 P CB 1.022 32.729 31.700 0.012 0.000 0.951 91 K N 1.816 122.224 120.400 0.014 0.000 2.507 91 K HA 0.555 4.878 4.320 0.005 0.000 0.251 91 K C -1.282 175.329 176.600 0.018 0.000 0.943 91 K CA -0.596 55.700 56.287 0.015 0.000 0.794 91 K CB 1.077 33.586 32.500 0.015 0.000 1.188 91 K HN 0.334 8.584 8.250 -0.000 0.000 0.428 92 I N 4.306 124.888 120.570 0.020 0.000 2.378 92 I HA 0.324 4.497 4.170 0.005 0.000 0.291 92 I C -0.916 175.219 176.117 0.029 0.000 0.992 92 I CA -0.966 60.349 61.300 0.024 0.000 1.154 92 I CB 1.965 39.979 38.000 0.024 0.000 1.315 92 I HN 0.257 8.467 8.210 -0.000 0.000 0.448 93 V N 6.555 126.491 119.914 0.037 0.000 2.409 93 V HA 0.364 4.487 4.120 0.005 0.000 0.291 93 V C 0.110 176.245 176.094 0.069 0.000 1.020 93 V CA -1.049 61.279 62.300 0.048 0.000 0.848 93 V CB 1.409 33.261 31.823 0.048 0.000 0.990 93 V HN 0.600 8.790 8.190 -0.000 0.000 0.430 94 K N 2.714 123.156 120.400 0.071 0.000 2.237 94 K HA 0.174 4.497 4.320 0.005 0.000 0.270 94 K C -0.548 176.153 176.600 0.169 0.000 1.015 94 K CA -0.475 55.871 56.287 0.098 0.000 0.949 94 K CB 1.079 33.616 32.500 0.061 0.000 0.976 94 K HN 0.686 8.936 8.250 -0.000 0.000 0.472 95 W N 3.856 125.158 121.300 0.002 0.000 2.368 95 W HA 0.012 4.675 4.660 0.005 0.000 0.316 95 W C -0.390 176.130 176.519 0.002 0.000 1.375 95 W CA -0.236 57.111 57.345 0.002 0.000 1.261 95 W CB 0.216 29.677 29.460 0.002 0.000 1.298 95 W HN 0.406 8.586 8.180 -0.000 0.000 0.539 96 D N 6.741 127.024 120.400 -0.194 0.000 2.412 96 D HA 0.198 4.841 4.640 0.005 0.000 0.224 96 D C 0.181 176.107 176.300 -0.623 0.000 1.093 96 D CA -0.416 53.384 54.000 -0.334 0.000 0.850 96 D CB 0.522 41.237 40.800 -0.141 0.000 1.046 96 D HN 0.578 8.948 8.370 -0.000 0.000 0.507 97 R N 0.000 119.975 120.500 -0.875 0.000 2.786 97 R HA 0.000 4.343 4.340 0.005 0.000 0.208 97 R CA 0.000 55.602 56.100 -0.830 0.000 0.921 97 R CB 0.000 29.567 30.300 -1.222 0.000 0.687 97 R HN 0.000 8.270 8.270 -0.000 0.000 0.535