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 2ki7_1_A DATA FIRST_RESID 17 DATA SEQUENCE QGSYQEIIGR TWIFRGAHRG RVNKKNIVWH ELIGLKVRVV NSTHPGYVGI DATA SEQUENCE EGYVIDETRN MLVIAGENKV WKVPKDVCIF EFETWDGTKI KISGEKLVGR DATA SEQUENCE PEMRLKKRWR K 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 17 Q HA 0.000 4.364 4.340 0.040 0.000 0.214 17 Q C 0.000 176.036 176.000 0.060 0.000 1.003 17 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 17 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 18 G N 1.629 110.479 108.800 0.082 0.000 2.482 18 G HA2 0.379 4.379 3.960 0.067 0.000 0.317 18 G HA3 0.379 4.443 3.960 0.173 0.000 0.317 18 G C -0.164 174.774 174.900 0.063 0.000 1.241 18 G CA -0.255 44.904 45.100 0.099 0.000 0.967 18 G HN -0.275 8.068 8.290 0.087 0.000 0.482 19 S N 1.788 117.466 115.700 -0.037 0.000 2.382 19 S HA -0.333 4.129 4.470 -0.014 0.000 0.228 19 S C 1.544 176.125 174.600 -0.031 0.000 1.027 19 S CA 2.401 60.556 58.200 -0.075 0.000 0.991 19 S CB 0.123 63.221 63.200 -0.170 0.000 0.823 19 S HN 0.364 8.627 8.310 -0.080 0.000 0.469 20 Y N 2.413 122.763 120.300 0.084 0.000 2.029 20 Y HA -0.448 4.163 4.550 0.102 0.000 0.269 20 Y C 1.769 177.721 175.900 0.087 0.000 1.201 20 Y CA 3.178 61.333 58.100 0.092 0.000 1.115 20 Y CB -1.007 37.506 38.460 0.089 0.000 0.945 20 Y HN -0.119 7.972 8.280 -0.300 0.010 0.497 21 Q N -4.172 115.777 119.800 0.247 0.000 2.508 21 Q HA -0.293 4.142 4.340 0.159 0.000 0.214 21 Q C 0.967 177.038 176.000 0.119 0.000 0.979 21 Q CA 1.977 57.875 55.803 0.158 0.000 0.911 21 Q CB -0.555 28.256 28.738 0.121 0.000 0.969 21 Q HN -0.021 8.412 8.270 0.272 0.000 0.504 22 E N -0.810 119.457 120.200 0.110 0.000 2.244 22 E HA -0.013 4.385 4.350 0.081 0.000 0.196 22 E C 0.865 177.527 176.600 0.103 0.000 0.939 22 E CA 1.243 57.695 56.400 0.087 0.000 0.884 22 E CB 1.343 31.080 29.700 0.062 0.000 0.850 22 E HN 0.253 8.433 8.360 0.117 0.250 0.481 23 I N -0.193 120.449 120.570 0.119 0.000 3.858 23 I HA 0.050 4.319 4.170 0.165 0.000 0.325 23 I C 0.209 176.416 176.117 0.151 0.000 1.403 23 I CA -0.999 60.395 61.300 0.157 0.000 1.169 23 I CB -1.048 37.062 38.000 0.184 0.000 1.077 23 I HN 0.054 8.140 8.210 0.109 0.189 0.403 24 I N 2.684 123.337 120.570 0.138 0.000 2.379 24 I HA -0.069 4.172 4.170 0.119 0.000 0.290 24 I C -0.036 176.137 176.117 0.094 0.000 1.063 24 I CA -0.032 61.344 61.300 0.126 0.000 1.351 24 I CB -0.254 37.835 38.000 0.149 0.000 1.410 24 I HN -0.682 7.511 8.210 0.136 0.098 0.505 25 G N 7.599 116.429 108.800 0.049 0.000 2.284 25 G HA2 -0.235 3.730 3.960 0.009 0.000 0.216 25 G HA3 -0.235 3.761 3.960 0.059 0.000 0.216 25 G C 0.915 175.849 174.900 0.057 0.000 1.009 25 G CA 0.087 45.210 45.100 0.038 0.000 0.625 25 G HN 0.265 8.559 8.290 0.007 0.000 0.501 26 R N 4.082 124.662 120.500 0.133 0.000 2.500 26 R HA -0.151 4.345 4.340 0.260 0.000 0.212 26 R C 0.524 177.045 176.300 0.369 0.000 1.330 26 R CA -0.255 56.009 56.100 0.274 0.000 1.262 26 R CB -1.628 28.879 30.300 0.344 0.000 0.998 26 R HN 0.248 8.528 8.270 0.132 0.070 0.484 27 T N -2.014 112.598 114.554 0.096 0.000 2.932 27 T HA -0.453 3.797 4.350 -0.166 0.000 0.269 27 T C 0.517 175.351 174.700 0.223 0.000 1.131 27 T CA 3.006 65.076 62.100 -0.050 0.000 1.107 27 T CB -0.518 68.068 68.868 -0.471 0.000 0.824 27 T HN 0.632 8.679 8.240 -0.001 0.192 0.552 28 W N 2.396 123.756 121.300 0.100 0.000 2.333 28 W HA -0.382 4.292 4.660 0.024 0.000 0.316 28 W C 0.831 177.430 176.519 0.133 0.000 1.215 28 W CA 1.977 59.370 57.345 0.080 0.000 1.278 28 W CB 0.298 29.792 29.460 0.058 0.000 1.154 28 W HN -0.646 7.661 8.180 0.419 0.124 0.486 29 I N -7.408 113.140 120.570 -0.038 0.000 2.916 29 I HA -0.216 3.554 4.170 -0.667 0.000 0.267 29 I C 0.024 175.945 176.117 -0.327 0.000 1.263 29 I CA 2.415 63.507 61.300 -0.347 0.000 1.471 29 I CB -0.723 37.135 38.000 -0.236 0.000 1.089 29 I HN 0.012 8.418 8.210 0.327 0.000 0.468 30 F N -2.302 117.626 119.950 -0.037 0.000 2.754 30 F HA 0.202 4.824 4.527 0.158 0.000 0.297 30 F C 0.720 176.630 175.800 0.183 0.000 1.122 30 F CA 1.362 59.444 58.000 0.137 0.000 1.400 30 F CB -0.407 38.754 39.000 0.268 0.000 1.117 30 F HN -0.957 7.517 8.300 0.505 0.129 0.587 31 R N 0.035 120.613 120.500 0.131 0.000 2.039 31 R HA 0.064 4.546 4.340 0.236 0.000 0.218 31 R C 2.391 178.635 176.300 -0.094 0.000 1.220 31 R CA 0.714 56.853 56.100 0.065 0.000 0.993 31 R CB 0.649 30.964 30.300 0.024 0.000 0.881 31 R HN -0.186 7.881 8.270 0.012 0.210 0.450 32 G N -2.641 105.896 108.800 -0.439 0.000 3.325 32 G HA2 0.020 3.829 3.960 -0.252 0.000 0.242 32 G HA3 0.020 3.554 3.960 -0.710 0.000 0.242 32 G C -1.341 173.380 174.900 -0.299 0.000 1.120 32 G CA 0.451 45.288 45.100 -0.440 0.000 1.778 32 G HN -0.147 7.695 8.290 -0.747 0.000 0.610 33 A N -0.888 121.846 122.820 -0.143 0.000 2.011 33 A HA 0.083 4.327 4.320 -0.126 0.000 0.170 33 A C -1.238 176.346 177.584 0.000 0.000 1.938 33 A CA 0.227 52.200 52.037 -0.108 0.000 1.498 33 A CB 1.210 20.101 19.000 -0.181 0.000 1.619 33 A HN -0.005 7.982 8.150 -0.052 0.132 0.343 34 H N 2.921 122.034 119.070 0.072 0.000 2.641 34 H HA 0.202 4.846 4.556 0.147 0.000 0.295 34 H C -1.154 174.384 175.328 0.351 0.000 1.070 34 H CA 0.269 56.445 56.048 0.213 0.000 1.257 34 H CB 0.489 30.446 29.762 0.324 0.000 1.393 34 H HN -0.528 7.787 8.280 0.224 0.099 0.464 35 R N 4.469 125.191 120.500 0.371 0.000 2.496 35 R HA 0.127 5.043 4.340 0.961 0.000 0.369 35 R C -1.254 175.434 176.300 0.646 0.000 0.896 35 R CA -1.032 55.432 56.100 0.607 0.000 1.147 35 R CB 0.453 30.879 30.300 0.210 0.000 1.697 35 R HN -0.304 7.994 8.270 0.046 0.000 0.518 36 G N 0.285 109.233 108.800 0.246 0.000 2.464 36 G HA2 -0.267 3.749 3.960 0.094 0.000 0.231 36 G HA3 -0.267 3.651 3.960 -0.070 0.000 0.231 36 G C -0.970 174.038 174.900 0.180 0.000 1.267 36 G CA -0.455 44.712 45.100 0.110 0.000 0.863 36 G HN -0.211 8.066 8.290 -0.022 0.000 0.559 37 R N 2.249 122.878 120.500 0.214 0.000 2.446 37 R HA -0.264 4.278 4.340 0.337 0.000 0.325 37 R C -0.598 175.556 176.300 -0.243 0.000 0.997 37 R CA 0.713 56.880 56.100 0.112 0.000 1.010 37 R CB 0.002 30.351 30.300 0.082 0.000 0.946 37 R HN 0.200 8.599 8.270 0.215 0.000 0.422 38 V N 5.623 125.212 119.914 -0.541 0.000 2.530 38 V HA -0.095 3.577 4.120 -0.748 0.000 0.282 38 V C -1.205 174.699 176.094 -0.318 0.000 1.048 38 V CA 0.278 62.166 62.300 -0.686 0.000 0.997 38 V CB 0.810 31.906 31.823 -1.212 0.000 0.987 38 V HN -0.089 7.815 8.190 -0.475 0.000 0.477 39 N N 5.295 123.778 118.700 -0.361 0.000 2.745 39 N HA 0.107 4.771 4.740 -0.126 0.000 0.256 39 N C -0.410 174.983 175.510 -0.195 0.000 1.268 39 N CA -0.231 52.686 53.050 -0.221 0.000 0.887 39 N CB 2.940 41.291 38.487 -0.226 0.000 1.575 39 N HN 0.125 8.205 8.380 -0.501 0.000 0.496 40 K N 4.885 125.235 120.400 -0.084 0.000 2.015 40 K HA -0.389 3.966 4.320 0.058 0.000 0.216 40 K C 1.144 177.818 176.600 0.123 0.000 1.052 40 K CA 4.199 60.507 56.287 0.035 0.000 0.937 40 K CB 0.123 32.659 32.500 0.060 0.000 0.719 40 K HN 0.648 8.859 8.250 -0.064 0.000 0.446 41 K N -7.723 112.539 120.400 -0.230 0.000 2.519 41 K HA -0.223 3.355 4.320 -1.237 0.000 0.196 41 K C 0.497 176.210 176.600 -1.478 0.000 1.041 41 K CA 2.074 57.751 56.287 -1.017 0.000 0.954 41 K CB -0.830 31.168 32.500 -0.837 0.000 0.774 41 K HN 0.215 8.336 8.250 -0.215 0.000 0.480 42 N N -3.674 114.701 118.700 -0.542 0.000 2.143 42 N HA 0.112 4.623 4.740 -0.382 0.000 0.222 42 N C -0.585 174.728 175.510 -0.329 0.000 1.264 42 N CA -0.320 52.431 53.050 -0.498 0.000 0.897 42 N CB 1.990 40.017 38.487 -0.767 0.000 1.092 42 N HN -0.024 7.962 8.380 -0.330 0.196 0.516 43 I N 0.507 121.081 120.570 0.006 0.000 2.628 43 I HA -0.017 3.951 4.170 -0.337 0.000 0.255 43 I C 0.602 176.614 176.117 -0.176 0.000 1.119 43 I CA 1.181 62.365 61.300 -0.194 0.000 1.448 43 I CB 1.430 39.278 38.000 -0.253 0.000 1.133 43 I HN 0.074 8.189 8.210 0.167 0.194 0.438 44 V N -0.564 119.294 119.914 -0.094 0.000 3.649 44 V HA 0.010 3.906 4.120 -0.373 0.000 0.275 44 V C -1.141 174.622 176.094 -0.552 0.000 1.281 44 V CA 0.333 62.349 62.300 -0.473 0.000 1.143 44 V CB 0.020 31.445 31.823 -0.664 0.000 0.892 44 V HN -0.710 7.625 8.190 0.242 0.000 0.441 45 W N -5.915 115.305 121.300 -0.132 0.000 2.846 45 W HA 0.278 4.897 4.660 -0.068 0.000 0.391 45 W C -1.447 175.114 176.519 0.070 0.000 1.011 45 W CA -2.566 54.742 57.345 -0.062 0.000 1.832 45 W CB -0.832 28.582 29.460 -0.075 0.000 1.151 45 W HN -0.380 8.125 8.180 0.541 -0.001 0.582 46 H N -1.474 117.604 119.070 0.014 0.000 2.824 46 H HA 0.157 4.686 4.556 -0.045 0.000 0.345 46 H C -0.800 174.469 175.328 -0.098 0.000 1.252 46 H CA -1.644 54.365 56.048 -0.065 0.000 1.246 46 H CB 3.383 33.070 29.762 -0.126 0.000 1.908 46 H HN -0.814 7.376 8.280 0.134 0.171 0.601 47 E N 0.631 120.785 120.200 -0.078 0.000 2.089 47 E HA 0.120 4.435 4.350 -0.058 0.000 0.284 47 E C -0.733 175.878 176.600 0.019 0.000 1.023 47 E CA -0.663 55.703 56.400 -0.057 0.000 0.819 47 E CB -0.526 29.117 29.700 -0.095 0.000 1.076 47 E HN 0.233 8.446 8.360 -0.246 0.000 0.396 48 L N 5.419 126.621 121.223 -0.035 0.000 2.456 48 L HA -0.133 4.169 4.340 -0.062 0.000 0.277 48 L C -1.024 175.888 176.870 0.070 0.000 1.124 48 L CA 0.790 55.608 54.840 -0.036 0.000 0.880 48 L CB -0.030 41.962 42.059 -0.111 0.000 1.192 48 L HN 0.481 8.671 8.230 -0.067 0.000 0.463 49 I N -2.062 118.597 120.570 0.148 0.000 4.977 49 I HA 0.248 4.760 4.170 0.249 -0.192 0.316 49 I C 0.151 176.506 176.117 0.397 0.000 1.152 49 I CA 0.032 61.492 61.300 0.267 0.000 1.432 49 I CB 2.468 40.621 38.000 0.254 0.000 1.711 49 I HN -0.354 7.922 8.210 0.110 0.000 0.519 50 G N -2.439 106.446 108.800 0.143 0.000 2.663 50 G HA2 0.189 4.565 3.960 0.529 0.000 0.200 50 G HA3 0.189 4.329 3.960 0.301 0.000 0.200 50 G C -1.313 173.178 174.900 -0.682 0.000 1.114 50 G CA -0.665 44.471 45.100 0.061 0.000 0.861 50 G HN -0.702 7.546 8.290 -0.071 0.000 0.702 51 L N 0.371 120.946 121.223 -1.080 0.000 2.605 51 L HA -0.277 3.772 4.340 -0.485 0.000 0.296 51 L C -1.238 175.330 176.870 -0.504 0.000 1.255 51 L CA 0.458 54.922 54.840 -0.626 0.000 0.879 51 L CB 0.853 42.670 42.059 -0.404 0.000 1.124 51 L HN -0.911 6.562 8.230 -1.261 0.000 0.507 52 K N 4.007 124.198 120.400 -0.349 0.000 2.201 52 K HA 0.032 3.869 4.320 -0.806 0.000 0.278 52 K C -1.894 174.633 176.600 -0.123 0.000 1.027 52 K CA 0.067 56.098 56.287 -0.427 0.000 0.909 52 K CB 1.029 33.428 32.500 -0.168 0.000 1.062 52 K HN 0.209 8.482 8.250 0.039 0.000 0.465 53 V N 3.807 123.575 119.914 -0.242 0.000 3.226 53 V HA 0.812 4.966 4.120 -0.246 -0.182 0.304 53 V C -2.888 173.027 176.094 -0.299 0.000 1.336 53 V CA -3.458 58.632 62.300 -0.350 0.000 1.066 53 V CB 4.174 35.430 31.823 -0.945 0.000 1.087 53 V HN 0.115 8.122 8.190 -0.304 0.000 0.451 54 R N 0.130 120.468 120.500 -0.271 0.000 2.795 54 R HA 0.409 4.719 4.340 -0.154 -0.062 0.275 54 R C -1.372 174.799 176.300 -0.214 0.000 0.981 54 R CA -1.714 54.285 56.100 -0.168 0.000 0.917 54 R CB 3.022 33.275 30.300 -0.077 0.000 1.202 54 R HN -0.313 7.768 8.270 -0.315 0.000 0.469 55 V N 4.031 123.888 119.914 -0.095 0.000 2.304 55 V HA 0.214 4.060 4.120 -0.457 0.000 0.262 55 V C -0.692 175.344 176.094 -0.097 0.000 1.061 55 V CA -0.962 61.217 62.300 -0.202 0.000 0.872 55 V CB -1.170 30.607 31.823 -0.077 0.000 1.077 55 V HN 1.080 9.204 8.190 0.095 0.123 0.480 56 V N 8.870 128.704 119.914 -0.133 0.000 2.331 56 V HA -0.179 3.919 4.120 -0.035 0.000 0.242 56 V C -0.369 175.687 176.094 -0.063 0.000 1.034 56 V CA 1.974 64.233 62.300 -0.069 0.000 1.027 56 V CB 0.729 32.515 31.823 -0.061 0.000 0.667 56 V HN 0.023 8.092 8.190 -0.201 0.000 0.457 57 N N -0.845 117.802 118.700 -0.090 0.000 2.399 57 N HA 0.124 4.834 4.740 -0.049 0.000 0.284 57 N C -2.113 173.340 175.510 -0.095 0.000 1.025 57 N CA -0.313 52.695 53.050 -0.069 0.000 0.885 57 N CB 2.150 40.607 38.487 -0.051 0.000 1.339 57 N HN -0.386 7.919 8.380 -0.126 0.000 0.487 58 S N 2.501 118.157 115.700 -0.073 0.000 2.671 58 S HA 0.407 4.933 4.470 -0.114 -0.124 0.277 58 S C -1.035 173.513 174.600 -0.087 0.000 1.165 58 S CA -1.402 56.743 58.200 -0.091 0.000 0.822 58 S CB 2.365 65.525 63.200 -0.067 0.000 1.150 58 S HN 0.392 8.674 8.310 -0.048 0.000 0.479 59 T N 4.205 118.650 114.554 -0.181 0.000 3.355 59 T HA 0.212 4.512 4.350 -0.084 0.000 0.376 59 T C -1.337 173.202 174.700 -0.267 0.000 1.683 59 T CA -0.579 61.409 62.100 -0.186 0.000 1.269 59 T CB -1.281 67.469 68.868 -0.196 0.000 1.158 59 T HN 0.044 8.127 8.240 -0.261 0.000 0.703 60 H N 6.211 125.299 119.070 0.031 0.000 3.298 60 H HA 0.220 4.794 4.556 0.030 0.000 0.328 60 H C -2.487 172.828 175.328 -0.022 0.000 1.278 60 H CA -1.520 54.555 56.048 0.044 0.000 1.609 60 H CB 1.511 31.383 29.762 0.183 0.000 2.082 60 H HN -0.551 7.768 8.280 0.066 0.000 0.465 61 P HA -0.177 4.235 4.420 -0.013 0.000 0.229 61 P C -0.479 176.759 177.300 -0.104 0.000 1.147 61 P CA 1.481 64.569 63.100 -0.020 0.000 0.766 61 P CB 0.082 31.763 31.700 -0.031 0.000 0.775 62 G N -4.805 103.881 108.800 -0.190 0.000 4.110 62 G HA2 0.088 3.856 3.960 -0.320 0.000 0.292 62 G HA3 0.088 3.717 3.960 -0.551 0.000 0.292 62 G C -0.890 173.605 174.900 -0.674 0.000 1.020 62 G CA 0.264 45.106 45.100 -0.430 0.000 0.808 62 G HN -0.072 8.031 8.290 -0.110 0.120 0.474 63 Y N -2.415 117.833 120.300 -0.086 0.000 2.563 63 Y HA 0.202 4.609 4.550 -0.238 0.000 0.273 63 Y C -0.696 175.162 175.900 -0.070 0.000 1.034 63 Y CA -1.012 57.019 58.100 -0.115 0.000 1.217 63 Y CB 3.288 41.731 38.460 -0.028 0.000 1.380 63 Y HN -0.100 8.171 8.280 -0.015 0.000 0.568 64 V N -1.608 118.351 119.914 0.075 0.000 2.572 64 V HA -0.244 3.888 4.120 0.020 0.000 0.291 64 V C 0.341 176.446 176.094 0.018 0.000 1.039 64 V CA 1.573 63.891 62.300 0.029 0.000 1.055 64 V CB -0.122 31.706 31.823 0.008 0.000 0.969 64 V HN -0.913 7.308 8.190 0.052 0.000 0.482 65 G N 6.425 115.237 108.800 0.020 0.000 2.159 65 G HA2 -0.339 3.609 3.960 0.018 0.000 0.256 65 G HA3 -0.339 3.632 3.960 0.019 0.000 0.256 65 G C -0.988 173.962 174.900 0.084 0.000 0.977 65 G CA 0.106 45.224 45.100 0.031 0.000 0.652 65 G HN 0.530 8.641 8.290 0.002 0.180 0.531 66 I N 0.305 120.966 120.570 0.152 0.000 2.577 66 I HA 0.163 4.491 4.170 0.263 0.000 0.305 66 I C -2.159 174.312 176.117 0.591 0.000 0.986 66 I CA -1.318 60.185 61.300 0.339 0.000 1.189 66 I CB 2.320 40.432 38.000 0.187 0.000 1.355 66 I HN -0.878 7.349 8.210 0.128 0.060 0.476 67 E N 5.360 125.914 120.200 0.590 0.000 2.187 67 E HA 0.251 4.583 4.350 -0.030 0.000 0.268 67 E C -1.676 174.533 176.600 -0.651 0.000 0.896 67 E CA -1.425 55.019 56.400 0.072 0.000 0.766 67 E CB 3.328 33.042 29.700 0.025 0.000 1.142 67 E HN 0.231 8.947 8.360 0.593 0.000 0.408 68 G N 3.076 111.129 108.800 -1.245 0.000 2.708 68 G HA2 0.413 3.538 3.960 -1.478 0.000 0.289 68 G HA3 0.413 2.769 3.960 -2.673 0.000 0.289 68 G C -3.312 171.219 174.900 -0.615 0.000 1.416 68 G CA -0.470 43.650 45.100 -1.633 0.000 0.829 68 G HN 0.300 8.116 8.290 -0.790 0.000 0.480 69 Y N 0.261 120.235 120.300 -0.543 0.000 2.404 69 Y HA 0.120 4.548 4.550 -0.203 0.000 0.344 69 Y C 0.685 176.456 175.900 -0.214 0.000 0.970 69 Y CA -0.364 57.561 58.100 -0.291 0.000 1.180 69 Y CB 1.330 39.624 38.460 -0.277 0.000 1.138 69 Y HN 0.766 8.669 8.280 -0.373 0.153 0.510 70 V N 7.529 127.339 119.914 -0.174 0.000 2.953 70 V HA -0.273 3.978 4.120 0.024 -0.117 0.304 70 V C -0.411 175.720 176.094 0.063 0.000 1.138 70 V CA 2.907 65.199 62.300 -0.014 0.000 1.266 70 V CB -0.656 31.198 31.823 0.052 0.000 0.923 70 V HN 0.121 8.122 8.190 -0.314 0.000 0.505 71 I N 0.575 121.228 120.570 0.139 0.000 3.663 71 I HA 0.265 4.857 4.170 0.381 -0.194 0.263 71 I C -0.066 176.202 176.117 0.252 0.000 1.104 71 I CA 0.611 62.063 61.300 0.255 0.000 1.426 71 I CB 2.774 40.927 38.000 0.256 0.000 1.771 71 I HN 1.149 9.329 8.210 0.130 0.108 0.402 72 D N 1.221 121.768 120.400 0.245 0.000 2.163 72 D HA 0.140 4.886 4.640 0.176 0.000 0.248 72 D C -1.577 174.789 176.300 0.109 0.000 1.035 72 D CA 0.029 54.154 54.000 0.208 0.000 0.872 72 D CB 2.444 43.450 40.800 0.344 0.000 1.183 72 D HN -0.714 7.815 8.370 0.265 0.000 0.445 73 E N 4.415 124.657 120.200 0.070 0.000 2.361 73 E HA 0.616 5.171 4.350 -0.005 -0.208 0.270 73 E C -1.691 174.918 176.600 0.016 0.000 0.911 73 E CA -1.035 55.372 56.400 0.012 0.000 0.818 73 E CB 1.880 31.565 29.700 -0.025 0.000 1.332 73 E HN 0.232 8.641 8.360 0.081 0.000 0.402 74 T N 3.853 118.419 114.554 0.020 0.000 2.804 74 T HA 0.473 4.832 4.350 0.014 0.000 0.290 74 T C 0.433 175.142 174.700 0.015 0.000 1.099 74 T CA -2.361 59.753 62.100 0.023 0.000 1.011 74 T CB 2.782 71.677 68.868 0.045 0.000 1.291 74 T HN 0.715 8.853 8.240 0.020 0.113 0.523 75 R N 0.120 120.632 120.500 0.020 0.000 2.249 75 R HA -0.303 4.124 4.340 0.015 -0.078 0.230 75 R C -0.149 176.167 176.300 0.026 0.000 1.121 75 R CA 2.748 58.860 56.100 0.021 0.000 0.997 75 R CB -0.543 29.772 30.300 0.026 0.000 0.867 75 R HN 0.446 8.729 8.270 0.022 0.000 0.465 76 N N -2.692 116.028 118.700 0.033 0.000 2.167 76 N HA 0.082 4.844 4.740 0.038 0.000 0.234 76 N C -1.910 173.627 175.510 0.045 0.000 1.312 76 N CA -0.151 52.922 53.050 0.039 0.000 0.861 76 N CB 2.312 40.825 38.487 0.043 0.000 1.217 76 N HN -0.435 7.907 8.380 0.035 0.059 0.504 77 M N -3.330 116.294 119.600 0.040 0.000 2.603 77 M HA 0.394 4.903 4.480 0.048 0.000 0.275 77 M C -2.602 173.712 176.300 0.024 0.000 1.226 77 M CA -0.110 55.217 55.300 0.044 0.000 0.870 77 M CB 3.735 36.371 32.600 0.061 0.000 1.716 77 M HN -0.517 7.676 8.290 0.032 0.117 0.482 78 L N 2.544 123.781 121.223 0.023 0.000 2.596 78 L HA 0.865 5.481 4.340 -0.029 -0.292 0.265 78 L C -2.534 174.367 176.870 0.053 0.000 0.962 78 L CA -0.442 54.379 54.840 -0.032 0.000 0.891 78 L CB 2.106 44.019 42.059 -0.244 0.000 1.248 78 L HN 0.355 8.611 8.230 0.044 0.000 0.410 79 V N 6.893 126.855 119.914 0.081 0.000 2.667 79 V HA 0.784 5.154 4.120 0.078 -0.203 0.308 79 V C -0.999 175.180 176.094 0.142 0.000 1.048 79 V CA -2.268 60.094 62.300 0.104 0.000 0.928 79 V CB 3.270 35.152 31.823 0.099 0.000 1.004 79 V HN 0.897 9.013 8.190 0.093 0.129 0.444 80 I N 1.202 121.878 120.570 0.176 0.000 2.689 80 I HA 0.600 4.929 4.170 0.001 -0.159 0.299 80 I C -1.963 174.209 176.117 0.091 0.000 1.059 80 I CA -2.226 59.105 61.300 0.052 0.000 1.055 80 I CB 3.674 41.625 38.000 -0.082 0.000 1.243 80 I HN 0.192 8.543 8.210 0.235 0.000 0.425 81 A N 2.767 125.526 122.820 -0.102 0.000 2.355 81 A HA 0.722 5.235 4.320 0.321 0.000 0.317 81 A C -1.061 176.359 177.584 -0.273 0.000 1.094 81 A CA -1.898 50.135 52.037 -0.006 0.000 0.764 81 A CB 3.411 22.386 19.000 -0.041 0.000 1.230 81 A HN 1.059 8.982 8.150 -0.147 0.138 0.448 82 G N 1.632 110.433 108.800 0.002 0.000 2.718 82 G HA2 0.340 4.238 3.960 -0.103 0.000 0.295 82 G HA3 0.340 4.107 3.960 -0.322 0.000 0.295 82 G C -2.555 172.560 174.900 0.358 0.000 1.421 82 G CA -0.600 44.496 45.100 -0.008 0.000 0.902 82 G HN 0.106 8.759 8.290 0.604 0.000 0.501 83 E N 1.377 121.697 120.200 0.199 0.000 3.556 83 E HA -0.631 3.782 4.350 0.104 0.000 0.346 83 E C -1.160 175.532 176.600 0.154 0.000 1.552 83 E CA 1.910 58.408 56.400 0.163 0.000 1.969 83 E CB -1.052 28.755 29.700 0.178 0.000 1.833 83 E HN 0.140 8.569 8.360 0.115 0.000 0.447 84 N N 1.238 120.015 118.700 0.129 0.000 2.378 84 N HA 0.001 4.804 4.740 0.105 0.000 0.243 84 N C -0.850 174.726 175.510 0.109 0.000 1.137 84 N CA -0.018 53.094 53.050 0.103 0.000 0.862 84 N CB 0.283 38.809 38.487 0.065 0.000 1.116 84 N HN 0.082 8.531 8.380 0.116 0.000 0.499 85 K N -0.668 119.836 120.400 0.174 0.000 2.522 85 K HA 0.339 4.712 4.320 0.089 0.000 0.275 85 K C -2.601 174.182 176.600 0.304 0.000 1.006 85 K CA -1.879 54.485 56.287 0.129 0.000 0.890 85 K CB 4.505 36.975 32.500 -0.050 0.000 1.475 85 K HN -0.016 8.295 8.250 0.258 0.094 0.441 86 V N -3.765 116.278 119.914 0.215 0.000 2.919 86 V HA 0.651 5.261 4.120 0.679 -0.083 0.316 86 V C -1.162 175.140 176.094 0.346 0.000 1.077 86 V CA -3.069 59.467 62.300 0.393 0.000 0.977 86 V CB 2.849 34.781 31.823 0.183 0.000 1.039 86 V HN 0.090 8.332 8.190 0.088 0.000 0.441 87 W N 2.211 123.525 121.300 0.024 0.000 2.292 87 W HA 0.174 4.936 4.660 0.169 0.000 0.352 87 W C -1.305 174.990 176.519 -0.373 0.000 0.962 87 W CA -1.341 55.976 57.345 -0.045 0.000 1.496 87 W CB 0.917 30.370 29.460 -0.011 0.000 1.381 87 W HN 1.300 9.830 8.180 0.788 0.123 0.363 88 K N 5.550 125.534 120.400 -0.694 0.000 2.250 88 K HA 0.013 4.119 4.320 -0.356 0.000 0.285 88 K C -1.981 174.076 176.600 -0.904 0.000 1.097 88 K CA 0.374 56.261 56.287 -0.667 0.000 0.913 88 K CB -0.098 32.192 32.500 -0.351 0.000 1.179 88 K HN 0.114 7.945 8.250 -0.698 0.000 0.462 89 V N 6.318 126.043 119.914 -0.315 0.000 2.559 89 V HA 0.314 4.400 4.120 -0.056 0.000 0.289 89 V C -2.785 173.413 176.094 0.174 0.000 1.036 89 V CA -3.294 58.961 62.300 -0.075 0.000 0.887 89 V CB 2.386 34.158 31.823 -0.085 0.000 1.022 89 V HN -0.364 7.747 8.190 -0.131 0.000 0.442 90 P HA -0.031 4.450 4.420 0.101 0.000 0.270 90 P C -0.138 177.298 177.300 0.227 0.000 1.221 90 P CA -0.110 63.073 63.100 0.138 0.000 0.788 90 P CB 0.451 32.212 31.700 0.102 0.000 0.904 91 K N -2.587 117.900 120.400 0.144 0.000 2.155 91 K HA -0.300 4.197 4.320 0.294 0.000 0.203 91 K C 0.719 177.426 176.600 0.179 0.000 1.052 91 K CA 2.781 59.165 56.287 0.163 0.000 0.948 91 K CB -0.801 31.702 32.500 0.006 0.000 0.728 91 K HN 0.499 8.796 8.250 0.078 0.000 0.448 92 D N -4.733 115.729 120.400 0.104 0.000 2.350 92 D HA -0.108 4.573 4.640 0.069 0.000 0.213 92 D C 0.012 176.336 176.300 0.041 0.000 1.031 92 D CA 1.075 55.115 54.000 0.067 0.000 0.861 92 D CB -0.981 39.844 40.800 0.042 0.000 0.926 92 D HN 0.003 8.406 8.370 0.088 0.019 0.520 93 V N -0.775 119.164 119.914 0.042 0.000 3.647 93 V HA 0.092 4.167 4.120 -0.074 0.000 0.279 93 V C -1.285 174.766 176.094 -0.072 0.000 1.314 93 V CA 0.138 62.406 62.300 -0.053 0.000 1.125 93 V CB 0.149 31.906 31.823 -0.111 0.000 0.907 93 V HN -0.455 7.626 8.190 0.093 0.165 0.434 94 C N -4.046 115.250 119.300 -0.006 0.000 3.259 94 C HA 0.458 4.954 4.460 -0.101 -0.097 0.344 94 C C -2.389 172.570 174.990 -0.052 0.000 1.401 94 C CA -2.030 56.927 59.018 -0.101 0.000 1.219 94 C CB 3.278 30.856 27.740 -0.270 0.000 1.521 94 C HN -0.884 7.341 8.230 0.087 0.057 0.455 95 I N -0.055 120.422 120.570 -0.154 0.000 2.339 95 I HA 0.202 4.517 4.170 0.111 -0.079 0.290 95 I C -1.920 174.064 176.117 -0.221 0.000 0.994 95 I CA -0.465 60.805 61.300 -0.051 0.000 1.191 95 I CB 1.930 39.912 38.000 -0.030 0.000 1.343 95 I HN -0.111 7.973 8.210 -0.209 0.000 0.458 96 F N 6.999 126.917 119.950 -0.053 0.000 2.408 96 F HA 0.297 4.776 4.527 -0.322 -0.145 0.344 96 F C -0.916 174.727 175.800 -0.262 0.000 1.112 96 F CA -1.476 56.357 58.000 -0.279 0.000 1.096 96 F CB 2.075 40.814 39.000 -0.435 0.000 1.129 96 F HN -0.118 8.459 8.300 0.461 0.000 0.486 97 E N 3.868 123.932 120.200 -0.226 0.000 2.121 97 E HA 0.365 4.922 4.350 0.078 -0.161 0.255 97 E C -1.524 174.997 176.600 -0.131 0.000 0.906 97 E CA -1.897 54.459 56.400 -0.073 0.000 0.745 97 E CB 2.036 31.707 29.700 -0.048 0.000 1.155 97 E HN -0.223 7.939 8.360 -0.330 0.000 0.424 98 F N 4.033 124.015 119.950 0.054 0.000 2.375 98 F HA 0.474 5.202 4.527 0.003 -0.199 0.333 98 F C -0.141 175.675 175.800 0.028 0.000 1.104 98 F CA -1.238 56.767 58.000 0.008 0.000 1.149 98 F CB 1.659 40.623 39.000 -0.059 0.000 1.190 98 F HN -0.419 8.183 8.300 0.503 0.000 0.533 99 E N 2.794 123.142 120.200 0.246 0.000 2.227 99 E HA 0.147 4.696 4.350 0.186 -0.087 0.282 99 E C -0.077 176.719 176.600 0.327 0.000 1.015 99 E CA -1.075 55.474 56.400 0.249 0.000 0.823 99 E CB 1.807 31.654 29.700 0.245 0.000 1.081 99 E HN -0.111 8.395 8.360 0.245 0.000 0.396 100 T N 6.321 121.022 114.554 0.245 0.000 2.930 100 T HA -0.098 4.420 4.350 0.133 -0.088 0.306 100 T C 0.861 175.873 174.700 0.520 0.000 1.045 100 T CA 1.242 63.492 62.100 0.249 0.000 1.134 100 T CB 0.590 69.541 68.868 0.139 0.000 0.961 100 T HN 0.969 9.193 8.240 0.186 0.128 0.545 101 W N 5.016 126.337 121.300 0.035 0.000 2.747 101 W HA -0.180 4.516 4.660 0.061 0.000 0.244 101 W C -0.550 175.988 176.519 0.033 0.000 1.270 101 W CA 0.660 58.033 57.345 0.046 0.000 1.333 101 W CB 0.049 29.541 29.460 0.054 0.000 1.139 101 W HN 0.233 8.560 8.180 0.430 0.111 0.662 102 D N -2.632 117.927 120.400 0.265 0.000 2.424 102 D HA 0.123 4.831 4.640 0.113 0.000 0.220 102 D C 1.016 177.378 176.300 0.103 0.000 1.150 102 D CA -0.251 53.832 54.000 0.138 0.000 0.831 102 D CB -0.757 40.103 40.800 0.101 0.000 0.981 102 D HN -0.585 7.828 8.370 0.282 0.126 0.500 103 G N 1.324 110.198 108.800 0.123 0.000 2.160 103 G HA2 -0.427 3.785 3.960 0.092 0.000 0.251 103 G HA3 -0.427 3.568 3.960 0.059 0.000 0.251 103 G C -0.908 174.046 174.900 0.090 0.000 1.008 103 G CA 0.864 46.017 45.100 0.089 0.000 0.724 103 G HN 0.227 8.458 8.290 0.177 0.165 0.514 104 T N 0.624 115.245 114.554 0.112 0.000 2.824 104 T HA 0.139 4.531 4.350 0.070 0.000 0.280 104 T C -0.884 173.877 174.700 0.101 0.000 0.995 104 T CA -1.330 60.823 62.100 0.088 0.000 1.009 104 T CB 1.505 70.415 68.868 0.071 0.000 0.955 104 T HN -0.693 7.601 8.240 0.147 0.034 0.452 105 K N 4.691 125.140 120.400 0.081 0.000 2.297 105 K HA 0.048 4.430 4.320 0.102 0.000 0.286 105 K C -0.527 176.123 176.600 0.084 0.000 1.053 105 K CA -0.444 55.893 56.287 0.084 0.000 0.940 105 K CB -0.057 32.481 32.500 0.062 0.000 1.019 105 K HN 0.333 8.622 8.250 0.066 0.000 0.475 106 I N 4.495 125.131 120.570 0.109 0.000 2.359 106 I HA 0.108 4.332 4.170 0.090 0.000 0.294 106 I C -1.711 174.484 176.117 0.131 0.000 0.987 106 I CA -0.771 60.600 61.300 0.119 0.000 1.225 106 I CB 2.170 40.258 38.000 0.147 0.000 1.366 106 I HN 0.362 8.649 8.210 0.128 0.000 0.466 107 K N 7.998 128.463 120.400 0.109 0.000 2.464 107 K HA 0.226 4.606 4.320 0.100 0.000 0.252 107 K C -2.163 174.508 176.600 0.119 0.000 1.000 107 K CA -0.452 55.895 56.287 0.100 0.000 0.951 107 K CB 1.065 33.603 32.500 0.063 0.000 1.183 107 K HN 0.396 8.703 8.250 0.094 0.000 0.445 108 I N 5.590 126.263 120.570 0.171 0.000 2.619 108 I HA 0.383 4.625 4.170 0.120 0.000 0.292 108 I C -2.841 173.392 176.117 0.193 0.000 1.100 108 I CA -2.066 59.336 61.300 0.171 0.000 1.043 108 I CB 4.358 42.474 38.000 0.194 0.000 1.239 108 I HN -0.180 8.153 8.210 0.205 0.000 0.420 109 S N 7.398 123.177 115.700 0.131 0.000 2.481 109 S HA 0.081 4.638 4.470 0.144 0.000 0.276 109 S C 1.238 175.939 174.600 0.168 0.000 1.247 109 S CA -0.150 58.129 58.200 0.132 0.000 1.053 109 S CB 0.366 63.609 63.200 0.071 0.000 0.925 109 S HN 0.414 8.781 8.310 0.095 0.000 0.491 110 G N 2.790 111.767 108.800 0.296 0.000 2.601 110 G HA2 -0.427 3.657 3.960 0.207 0.000 0.214 110 G HA3 -0.427 3.915 3.960 0.476 -0.096 0.214 110 G C -0.102 174.864 174.900 0.110 0.000 1.132 110 G CA 2.110 47.380 45.100 0.285 0.000 0.761 110 G HN 0.170 8.668 8.290 0.346 0.000 0.550 111 E N -0.688 119.560 120.200 0.080 0.000 2.299 111 E HA -0.217 4.153 4.350 0.033 0.000 0.193 111 E C 2.206 178.792 176.600 -0.024 0.000 0.998 111 E CA 1.499 57.917 56.400 0.029 0.000 0.851 111 E CB -1.221 28.496 29.700 0.029 0.000 0.795 111 E HN -0.134 8.148 8.360 0.097 0.136 0.492 112 K N -0.690 119.681 120.400 -0.047 0.000 2.025 112 K HA -0.250 3.992 4.320 -0.129 0.000 0.207 112 K C 1.098 177.584 176.600 -0.191 0.000 1.049 112 K CA 2.842 59.051 56.287 -0.130 0.000 0.933 112 K CB 0.279 32.687 32.500 -0.152 0.000 0.714 112 K HN 0.150 8.261 8.250 -0.011 0.133 0.438 113 L N -8.271 112.848 121.223 -0.174 0.000 2.737 113 L HA 0.170 4.361 4.340 -0.249 0.000 0.236 113 L C -0.202 176.593 176.870 -0.126 0.000 1.219 113 L CA -0.655 54.066 54.840 -0.200 0.000 1.021 113 L CB -0.807 41.115 42.059 -0.228 0.000 1.291 113 L HN -0.473 7.681 8.230 -0.126 0.000 0.470 114 V N 1.064 120.928 119.914 -0.083 0.000 2.441 114 V HA -0.323 3.784 4.120 -0.021 0.000 0.279 114 V C 1.257 177.335 176.094 -0.026 0.000 0.990 114 V CA 1.490 63.769 62.300 -0.034 0.000 1.116 114 V CB -0.286 31.534 31.823 -0.005 0.000 0.977 114 V HN -0.600 7.326 8.190 -0.091 0.210 0.470 115 G N 9.471 118.257 108.800 -0.024 0.000 2.746 115 G HA2 -0.449 3.731 3.960 -0.006 0.000 0.236 115 G HA3 -0.449 3.610 3.960 0.010 -0.092 0.236 115 G C -0.547 174.341 174.900 -0.020 0.000 1.172 115 G CA 1.487 46.581 45.100 -0.009 0.000 0.736 115 G HN 0.300 8.573 8.290 -0.029 0.000 0.519 116 R N 1.075 121.555 120.500 -0.034 0.000 2.369 116 R HA 0.447 4.774 4.340 -0.022 0.000 0.310 116 R C -1.470 174.773 176.300 -0.095 0.000 1.141 116 R CA -2.930 53.144 56.100 -0.043 0.000 1.116 116 R CB -0.549 29.740 30.300 -0.020 0.000 1.135 116 R HN 0.071 8.194 8.270 -0.036 0.125 0.529 117 P HA -0.083 4.243 4.420 -0.156 0.000 0.221 117 P C 0.888 178.124 177.300 -0.105 0.000 1.150 117 P CA 1.653 64.685 63.100 -0.114 0.000 0.800 117 P CB 0.529 32.178 31.700 -0.085 0.000 0.787 118 E N -0.502 119.654 120.200 -0.073 0.000 2.031 118 E HA -0.370 3.951 4.350 -0.048 0.000 0.193 118 E C 2.007 178.556 176.600 -0.086 0.000 0.994 118 E CA 2.826 59.193 56.400 -0.057 0.000 0.800 118 E CB -1.269 28.415 29.700 -0.025 0.000 0.752 118 E HN 0.143 8.439 8.360 -0.058 0.030 0.447 119 M N -0.850 118.681 119.600 -0.115 0.000 2.153 119 M HA -0.358 4.019 4.480 -0.172 0.000 0.253 119 M C 0.639 176.803 176.300 -0.227 0.000 1.081 119 M CA 2.984 58.165 55.300 -0.197 0.000 1.076 119 M CB -0.145 32.286 32.600 -0.281 0.000 1.350 119 M HN 0.096 8.332 8.290 -0.091 0.000 0.401 120 R N -2.733 117.625 120.500 -0.237 0.000 2.057 120 R HA -0.090 4.061 4.340 -0.314 0.000 0.224 120 R C 2.878 179.147 176.300 -0.051 0.000 1.136 120 R CA 1.857 57.803 56.100 -0.257 0.000 0.968 120 R CB 0.038 30.069 30.300 -0.448 0.000 0.863 120 R HN -0.765 7.351 8.270 -0.223 0.020 0.433 121 L N -0.178 121.027 121.223 -0.030 0.000 2.131 121 L HA -0.191 4.195 4.340 0.077 0.000 0.210 121 L C 1.380 178.257 176.870 0.012 0.000 1.092 121 L CA 3.073 57.926 54.840 0.022 0.000 0.759 121 L CB -0.093 41.966 42.059 -0.000 0.000 0.903 121 L HN -0.473 7.715 8.230 -0.070 0.000 0.435 122 K N -5.496 114.893 120.400 -0.019 0.000 2.437 122 K HA 0.088 4.409 4.320 0.002 0.000 0.205 122 K C -0.415 176.170 176.600 -0.025 0.000 1.026 122 K CA -0.862 55.418 56.287 -0.012 0.000 1.153 122 K CB 0.239 32.733 32.500 -0.009 0.000 0.863 122 K HN 0.275 8.359 8.250 -0.044 0.140 0.502 123 K N -0.423 119.955 120.400 -0.036 0.000 0.828 123 K HA -0.426 3.835 4.320 -0.051 0.028 0.748 123 K C -0.301 176.211 176.600 -0.146 0.000 2.472 123 K CA 1.359 57.612 56.287 -0.057 0.000 1.651 123 K CB 0.052 32.549 32.500 -0.006 0.000 2.739 123 K HN -0.137 7.886 8.250 -0.021 0.215 0.233 124 R N -2.497 117.882 120.500 -0.202 0.000 2.890 124 R HA -0.227 3.746 4.340 -0.612 0.000 0.271 124 R C 0.243 176.413 176.300 -0.216 0.000 0.983 124 R CA 0.372 56.252 56.100 -0.366 0.000 1.145 124 R CB 0.249 30.377 30.300 -0.286 0.000 1.050 124 R HN 0.134 8.315 8.270 -0.149 0.000 0.465 125 W N -1.349 119.939 121.300 -0.020 0.000 2.470 125 W HA -0.234 4.416 4.660 -0.017 0.000 0.341 125 W C 0.853 177.367 176.519 -0.008 0.000 1.199 125 W CA 0.351 57.687 57.345 -0.015 0.000 1.339 125 W CB 0.066 29.517 29.460 -0.015 0.000 1.178 125 W HN 0.177 7.813 8.180 -0.907 0.000 0.578 126 R N 3.516 124.148 120.500 0.219 0.000 2.196 126 R HA -0.021 4.378 4.340 0.098 0.000 0.340 126 R C -0.541 175.825 176.300 0.109 0.000 1.043 126 R CA 0.146 56.319 56.100 0.122 0.000 0.883 126 R CB 0.189 30.538 30.300 0.083 0.000 1.078 126 R HN 0.162 8.579 8.270 0.244 0.000 0.462 127 K N 0.000 120.456 120.400 0.093 0.000 2.780 127 K HA 0.000 4.350 4.320 0.050 0.000 0.191 127 K CA 0.000 56.328 56.287 0.068 0.000 0.838 127 K CB 0.000 32.543 32.500 0.072 0.000 1.064 127 K HN 0.000 8.304 8.250 0.090 0.000 0.543