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 2pna_1_A DATA FIRST_RESID 17 DATA SEQUENCE LQDAEWYWGD ISREEVNEKL RDTADGTFLV RDASTKMHGD YTLTLRKGGN DATA SEQUENCE NKLIKIFHRD GKYGFSDPLT FNSVVELINH YRNESLAQYN PKLDVKLLYP DATA SEQUENCE VSKY 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 L HA 0.000 4.359 4.340 0.032 0.000 0.249 17 L C 0.000 176.897 176.870 0.045 0.000 1.165 17 L CA 0.000 54.879 54.840 0.065 0.000 0.813 17 L CB 0.000 42.130 42.059 0.119 0.000 0.961 18 Q N -1.024 118.789 119.800 0.022 0.000 2.435 18 Q HA -0.015 4.347 4.340 0.037 0.000 0.207 18 Q C -0.067 175.942 176.000 0.015 0.000 0.956 18 Q CA 1.244 57.061 55.803 0.025 0.000 0.917 18 Q CB 1.357 30.109 28.738 0.023 0.000 0.997 18 Q HN 0.138 8.415 8.270 0.012 0.000 0.497 19 D N -3.275 117.113 120.400 -0.020 0.000 1.996 19 D HA -0.087 4.554 4.640 0.001 0.000 0.613 19 D C -1.424 174.774 176.300 -0.170 0.000 0.806 19 D CA 0.093 54.071 54.000 -0.037 0.000 1.127 19 D CB 0.648 41.457 40.800 0.015 0.000 1.417 19 D HN -0.355 7.937 8.370 -0.044 0.051 0.450 20 A N -1.591 121.051 122.820 -0.296 0.000 6.880 20 A HA -0.258 3.602 4.320 -0.766 0.000 0.254 20 A C -1.474 175.497 177.584 -1.022 0.000 2.140 20 A CA 0.987 52.582 52.037 -0.736 0.000 0.766 20 A CB -0.230 18.376 19.000 -0.657 0.000 0.986 20 A HN -0.270 7.762 8.150 -0.197 0.000 0.395 21 E N -0.544 118.641 120.200 -1.692 0.000 2.176 21 E HA -0.013 3.594 4.350 -1.239 0.000 0.194 21 E C 0.845 176.874 176.600 -0.952 0.000 0.947 21 E CA 1.268 56.852 56.400 -1.359 0.000 0.960 21 E CB 0.910 29.838 29.700 -1.287 0.000 1.002 21 E HN 0.203 6.914 8.360 -2.748 0.000 0.479 22 W N -4.714 116.373 121.300 -0.354 0.000 2.296 22 W HA -0.243 4.224 4.660 -0.321 0.000 0.296 22 W C -0.342 176.216 176.519 0.065 0.000 1.220 22 W CA 0.980 58.127 57.345 -0.329 0.000 1.223 22 W CB -0.620 28.483 29.460 -0.595 0.000 1.139 22 W HN -0.189 5.996 8.180 -3.326 0.000 0.534 23 Y N -2.778 117.587 120.300 0.108 0.000 2.313 23 Y HA -0.098 4.512 4.550 0.101 0.000 0.332 23 Y C -0.602 175.416 175.900 0.197 0.000 1.071 23 Y CA -1.778 56.394 58.100 0.120 0.000 1.169 23 Y CB -0.999 37.491 38.460 0.049 0.000 1.192 23 Y HN -0.582 7.476 8.280 -0.327 0.025 0.487 24 W N 0.032 121.361 121.300 0.049 0.000 2.863 24 W HA 0.121 4.766 4.660 -0.024 0.000 0.258 24 W C 0.444 176.966 176.519 0.005 0.000 1.298 24 W CA -0.560 56.787 57.345 0.002 0.000 1.451 24 W CB 0.623 30.090 29.460 0.012 0.000 1.107 24 W HN 0.077 8.452 8.180 0.325 0.000 0.641 25 G N -1.103 107.816 108.800 0.200 0.000 2.610 25 G HA2 -0.254 3.723 3.960 0.029 0.000 0.136 25 G HA3 -0.254 3.771 3.960 0.109 0.000 0.136 25 G C -2.116 172.820 174.900 0.060 0.000 1.070 25 G CA -0.752 44.401 45.100 0.089 0.000 0.812 25 G HN -0.635 7.721 8.290 0.177 0.040 0.495 26 D N -2.612 117.782 120.400 -0.010 0.000 4.867 26 D HA -0.270 4.383 4.640 0.022 0.000 0.238 26 D C -1.043 175.285 176.300 0.047 0.000 1.114 26 D CA 0.948 54.976 54.000 0.046 0.000 1.283 26 D CB -0.895 40.019 40.800 0.191 0.000 0.739 26 D HN -0.115 8.206 8.370 -0.083 0.000 0.371 27 I N -3.948 116.613 120.570 -0.016 0.000 4.300 27 I HA 0.321 4.506 4.170 0.024 0.000 0.225 27 I C -1.435 174.657 176.117 -0.041 0.000 0.969 27 I CA -2.355 58.929 61.300 -0.026 0.000 1.550 27 I CB 2.131 40.072 38.000 -0.098 0.000 1.257 27 I HN -0.189 7.987 8.210 -0.057 0.000 0.395 28 S N -0.719 114.941 115.700 -0.067 0.000 2.638 28 S HA 0.358 4.802 4.470 -0.043 0.000 0.274 28 S C 0.780 175.339 174.600 -0.070 0.000 1.157 28 S CA -1.593 56.577 58.200 -0.050 0.000 0.826 28 S CB 2.856 66.045 63.200 -0.019 0.000 1.139 28 S HN -0.221 8.036 8.310 -0.089 0.000 0.474 29 R N 2.522 122.993 120.500 -0.047 0.000 2.185 29 R HA -0.411 3.895 4.340 -0.057 0.000 0.247 29 R C 1.659 177.937 176.300 -0.037 0.000 1.159 29 R CA 3.757 59.831 56.100 -0.043 0.000 0.988 29 R CB -0.653 29.635 30.300 -0.020 0.000 0.871 29 R HN 0.597 8.847 8.270 -0.034 0.000 0.458 30 E N -1.040 119.145 120.200 -0.024 0.000 2.023 30 E HA -0.320 4.032 4.350 0.003 0.000 0.196 30 E C 2.533 179.131 176.600 -0.004 0.000 1.003 30 E CA 3.172 59.570 56.400 -0.004 0.000 0.809 30 E CB -0.678 29.028 29.700 0.009 0.000 0.755 30 E HN 0.463 8.770 8.360 -0.022 0.039 0.449 31 E N -0.851 119.335 120.200 -0.023 0.000 2.028 31 E HA -0.244 4.161 4.350 0.093 0.000 0.191 31 E C 2.550 179.056 176.600 -0.157 0.000 0.988 31 E CA 2.690 59.079 56.400 -0.018 0.000 0.799 31 E CB -0.136 29.549 29.700 -0.026 0.000 0.755 31 E HN -0.635 7.705 8.360 -0.033 0.000 0.447 32 V N -0.404 119.331 119.914 -0.299 0.000 2.218 32 V HA -0.568 3.233 4.120 -0.531 0.000 0.251 32 V C 1.629 177.656 176.094 -0.112 0.000 1.057 32 V CA 4.743 66.856 62.300 -0.312 0.000 1.022 32 V CB -0.472 31.215 31.823 -0.226 0.000 0.645 32 V HN -0.016 8.011 8.190 -0.271 0.000 0.451 33 N N -1.676 116.989 118.700 -0.059 0.000 2.021 33 N HA -0.460 4.281 4.740 0.001 0.000 0.198 33 N C 1.796 177.321 175.510 0.025 0.000 1.041 33 N CA 3.101 56.147 53.050 -0.006 0.000 0.862 33 N CB -0.061 38.425 38.487 -0.002 0.000 1.048 33 N HN -0.423 7.818 8.380 -0.071 0.096 0.427 34 E N -2.084 118.136 120.200 0.034 0.000 2.233 34 E HA -0.433 3.950 4.350 0.054 0.000 0.210 34 E C 1.476 178.135 176.600 0.098 0.000 1.046 34 E CA 2.668 59.109 56.400 0.068 0.000 0.844 34 E CB -0.213 29.540 29.700 0.090 0.000 0.741 34 E HN -0.384 7.987 8.360 0.018 0.000 0.465 35 K N -3.780 116.699 120.400 0.131 0.000 2.128 35 K HA 0.001 4.416 4.320 0.159 0.000 0.202 35 K C 2.224 178.895 176.600 0.120 0.000 1.050 35 K CA 0.714 57.106 56.287 0.174 0.000 0.966 35 K CB 0.569 33.270 32.500 0.335 0.000 0.759 35 K HN -0.561 7.632 8.250 0.107 0.122 0.454 36 L N -1.378 119.898 121.223 0.088 0.000 2.693 36 L HA 0.055 4.447 4.340 0.086 0.000 0.242 36 L C 0.514 177.416 176.870 0.053 0.000 1.157 36 L CA -0.088 54.795 54.840 0.071 0.000 0.929 36 L CB -1.487 40.604 42.059 0.052 0.000 1.103 36 L HN 0.045 8.245 8.230 0.068 0.070 0.430 37 R N -1.338 119.194 120.500 0.053 0.000 2.140 37 R HA -0.340 4.020 4.340 0.034 0.000 0.250 37 R C 0.422 176.743 176.300 0.034 0.000 1.150 37 R CA 2.672 58.796 56.100 0.040 0.000 0.966 37 R CB -0.596 29.729 30.300 0.041 0.000 0.869 37 R HN -0.398 7.776 8.270 0.065 0.135 0.445 38 D N -5.256 115.166 120.400 0.036 0.000 3.007 38 D HA 0.025 4.679 4.640 0.023 0.000 0.345 38 D C -1.587 174.728 176.300 0.024 0.000 1.445 38 D CA -0.095 53.920 54.000 0.026 0.000 0.940 38 D CB 1.596 42.407 40.800 0.019 0.000 1.707 38 D HN -0.235 8.155 8.370 0.045 0.007 0.377 39 T N 2.741 117.318 114.554 0.038 0.000 2.817 39 T HA 0.019 4.383 4.350 0.023 0.000 0.293 39 T C -0.610 174.106 174.700 0.028 0.000 0.964 39 T CA 0.567 62.690 62.100 0.037 0.000 1.085 39 T CB 0.576 69.481 68.868 0.062 0.000 0.921 39 T HN -0.413 7.857 8.240 0.050 0.000 0.502 40 A N 6.243 129.055 122.820 -0.015 0.000 2.435 40 A HA -0.252 3.967 4.320 -0.168 0.000 0.686 40 A C -1.005 176.526 177.584 -0.087 0.000 0.139 40 A CA 0.450 52.431 52.037 -0.094 0.000 0.032 40 A CB 0.030 19.010 19.000 -0.035 0.000 3.974 40 A HN 0.216 8.356 8.150 -0.016 0.000 0.548 41 D N 2.887 123.186 120.400 -0.168 0.000 3.139 41 D HA -0.042 4.573 4.640 -0.042 0.000 0.268 41 D C -0.578 175.681 176.300 -0.068 0.000 1.322 41 D CA -0.546 53.398 54.000 -0.093 0.000 0.940 41 D CB -1.427 39.316 40.800 -0.096 0.000 1.050 41 D HN 0.211 8.409 8.370 -0.287 0.000 0.503 42 G N 0.842 109.646 108.800 0.007 0.000 3.487 42 G HA2 -0.083 4.103 3.960 0.108 0.000 0.235 42 G HA3 -0.083 3.954 3.960 0.128 0.000 0.235 42 G C -1.190 173.894 174.900 0.307 0.000 3.868 42 G CA -0.220 44.956 45.100 0.126 0.000 0.522 42 G HN -0.808 7.424 8.290 0.021 0.071 0.295 43 T N 2.267 116.989 114.554 0.280 0.000 2.862 43 T HA 0.905 5.807 4.350 0.573 -0.209 0.276 43 T C -0.608 174.402 174.700 0.517 0.000 0.974 43 T CA -1.872 60.474 62.100 0.410 0.000 0.966 43 T CB 1.839 70.850 68.868 0.238 0.000 1.072 43 T HN -0.741 7.610 8.240 0.185 0.000 0.538 44 F N -2.637 117.410 119.950 0.161 0.000 2.651 44 F HA 0.720 5.542 4.527 0.111 -0.228 0.327 44 F C -2.951 172.971 175.800 0.204 0.000 1.133 44 F CA -1.068 57.016 58.000 0.140 0.000 1.076 44 F CB 1.909 40.969 39.000 0.100 0.000 1.315 44 F HN -0.330 8.100 8.300 0.217 0.000 0.499 45 L N -4.042 117.263 121.223 0.138 0.000 2.461 45 L HA 0.556 5.154 4.340 0.273 -0.094 0.242 45 L C -2.082 174.852 176.870 0.107 0.000 1.143 45 L CA -1.582 53.336 54.840 0.131 0.000 0.984 45 L CB 1.862 43.860 42.059 -0.101 0.000 1.573 45 L HN 0.323 8.656 8.230 0.172 0.000 0.404 46 V N -1.311 118.570 119.914 -0.054 0.000 2.966 46 V HA 0.206 4.139 4.120 -0.312 0.000 0.317 46 V C -0.531 175.445 176.094 -0.196 0.000 1.070 46 V CA -1.859 60.241 62.300 -0.333 0.000 1.008 46 V CB 2.233 33.571 31.823 -0.808 0.000 1.070 46 V HN 0.120 8.312 8.190 0.003 0.000 0.457 47 R N 2.094 122.534 120.500 -0.100 0.000 2.538 47 R HA 0.192 4.486 4.340 -0.076 0.000 0.292 47 R C -1.920 174.422 176.300 0.069 0.000 1.008 47 R CA -2.592 53.487 56.100 -0.034 0.000 0.896 47 R CB 3.510 33.794 30.300 -0.028 0.000 1.187 47 R HN -0.047 8.172 8.270 -0.086 0.000 0.440 48 D N 5.056 125.502 120.400 0.076 0.000 2.412 48 D HA -0.222 4.538 4.640 0.200 0.000 0.257 48 D C -1.171 175.118 176.300 -0.018 0.000 1.217 48 D CA 1.008 55.059 54.000 0.085 0.000 0.897 48 D CB 0.993 41.828 40.800 0.058 0.000 1.132 48 D HN -0.205 8.183 8.370 0.029 0.000 0.493 49 A N 5.820 128.577 122.820 -0.104 0.000 3.337 49 A HA 0.343 4.638 4.320 -0.042 0.000 0.173 49 A C -1.218 176.304 177.584 -0.103 0.000 1.986 49 A CA -0.255 51.727 52.037 -0.090 0.000 0.954 49 A CB 1.759 20.698 19.000 -0.101 0.000 1.899 49 A HN 0.021 8.038 8.150 -0.221 0.000 0.732 50 S N -1.715 113.930 115.700 -0.091 0.000 4.323 50 S HA 0.058 4.471 4.470 -0.094 0.000 0.245 50 S C -1.497 173.062 174.600 -0.068 0.000 1.102 50 S CA -0.288 57.865 58.200 -0.078 0.000 1.550 50 S CB 1.221 64.394 63.200 -0.046 0.000 1.359 50 S HN 0.001 8.266 8.310 -0.076 0.000 0.725 51 T N 1.403 115.934 114.554 -0.039 0.000 2.422 51 T HA -0.238 4.109 4.350 -0.004 0.000 0.524 51 T C -0.811 173.886 174.700 -0.004 0.000 0.835 51 T CA 0.865 62.959 62.100 -0.011 0.000 2.787 51 T CB -0.339 68.533 68.868 0.007 0.000 1.749 51 T HN 0.083 8.302 8.240 -0.035 0.000 0.524 52 K N 0.591 120.984 120.400 -0.011 0.000 3.445 52 K HA -0.354 3.953 4.320 -0.023 0.000 0.316 52 K C -1.199 175.293 176.600 -0.181 0.000 1.278 52 K CA 1.162 57.440 56.287 -0.014 0.000 0.976 52 K CB -0.467 32.111 32.500 0.130 0.000 1.238 52 K HN 0.299 8.541 8.250 -0.014 0.000 0.430 53 M N -3.783 115.715 119.600 -0.169 0.000 3.616 53 M HA -0.497 3.878 4.480 -0.175 0.000 0.163 53 M C -1.196 174.830 176.300 -0.456 0.000 1.444 53 M CA 1.539 56.685 55.300 -0.257 0.000 0.961 53 M CB -1.293 31.157 32.600 -0.250 0.000 1.306 53 M HN -0.261 7.934 8.290 -0.099 0.035 0.505 54 H N 1.445 120.456 119.070 -0.100 0.000 5.328 54 H HA 0.084 4.605 4.556 -0.060 0.000 0.087 54 H C -0.802 174.411 175.328 -0.193 0.000 1.316 54 H CA -0.164 55.826 56.048 -0.098 0.000 0.327 54 H CB 2.023 31.746 29.762 -0.065 0.000 1.667 54 H HN -0.038 8.175 8.280 -0.112 0.000 0.097 55 G N -1.306 107.437 108.800 -0.096 0.000 3.134 55 G HA2 -0.046 3.675 3.960 -0.398 0.000 0.158 55 G HA3 -0.046 3.718 3.960 -0.327 0.000 0.158 55 G C -1.579 172.956 174.900 -0.608 0.000 1.334 55 G CA -1.597 43.280 45.100 -0.371 0.000 1.001 55 G HN -0.031 8.270 8.290 0.019 0.000 0.600 56 D N -2.887 117.252 120.400 -0.436 0.000 3.763 56 D HA -0.368 4.300 4.640 0.046 0.000 0.232 56 D C -1.850 174.236 176.300 -0.357 0.000 1.108 56 D CA 0.594 54.492 54.000 -0.171 0.000 1.117 56 D CB -0.739 40.056 40.800 -0.009 0.000 0.846 56 D HN 0.040 8.160 8.370 -0.418 0.000 0.405 57 Y N 0.170 120.482 120.300 0.020 0.000 2.707 57 Y HA -0.192 4.341 4.550 -0.028 0.000 0.409 57 Y C -0.008 175.882 175.900 -0.016 0.000 1.343 57 Y CA 0.714 58.795 58.100 -0.031 0.000 1.663 57 Y CB 1.615 40.005 38.460 -0.117 0.000 1.678 57 Y HN -0.356 8.193 8.280 0.449 0.000 0.687 58 T N -0.253 114.375 114.554 0.124 0.000 3.109 58 T HA 0.251 4.739 4.350 0.104 -0.075 0.311 58 T C -1.540 173.181 174.700 0.036 0.000 1.011 58 T CA -0.224 61.922 62.100 0.077 0.000 1.026 58 T CB 1.614 70.517 68.868 0.059 0.000 1.047 58 T HN -0.079 8.255 8.240 0.155 0.000 0.448 59 L N 8.311 129.569 121.223 0.059 0.000 2.367 59 L HA 0.158 4.637 4.340 0.004 -0.137 0.275 59 L C -1.187 175.747 176.870 0.107 0.000 1.129 59 L CA 0.082 54.960 54.840 0.063 0.000 0.839 59 L CB 1.195 43.316 42.059 0.103 0.000 1.133 59 L HN 0.432 8.726 8.230 0.106 0.000 0.453 60 T N 6.741 121.353 114.554 0.097 0.000 2.881 60 T HA 0.755 5.386 4.350 0.106 -0.218 0.290 60 T C -1.578 173.204 174.700 0.136 0.000 1.000 60 T CA -0.658 61.499 62.100 0.095 0.000 0.978 60 T CB 1.835 70.726 68.868 0.038 0.000 0.997 60 T HN -0.031 8.262 8.240 0.088 0.000 0.443 61 L N 3.650 124.957 121.223 0.140 0.000 2.401 61 L HA 0.669 5.259 4.340 0.214 -0.122 0.266 61 L C -1.853 175.089 176.870 0.120 0.000 0.991 61 L CA -1.986 52.955 54.840 0.168 0.000 0.818 61 L CB 3.175 45.336 42.059 0.171 0.000 1.321 61 L HN 0.500 8.802 8.230 0.121 0.000 0.413 62 R N 1.540 122.115 120.500 0.126 0.000 2.248 62 R HA 0.061 4.442 4.340 0.068 0.000 0.337 62 R C -0.067 176.276 176.300 0.071 0.000 1.085 62 R CA -1.206 54.945 56.100 0.086 0.000 0.934 62 R CB -0.420 29.931 30.300 0.085 0.000 1.034 62 R HN 0.149 8.410 8.270 0.167 0.109 0.465 63 K N 6.830 127.261 120.400 0.051 0.000 2.706 63 K HA -0.071 4.270 4.320 0.035 0.000 0.217 63 K C -0.103 176.509 176.600 0.019 0.000 1.019 63 K CA 0.654 56.961 56.287 0.033 0.000 1.181 63 K CB -0.141 32.375 32.500 0.026 0.000 0.940 63 K HN -0.141 8.138 8.250 0.050 0.000 0.491 64 G N -3.440 105.373 108.800 0.021 0.000 2.160 64 G HA2 -0.207 3.755 3.960 0.004 0.000 0.244 64 G HA3 -0.207 4.085 3.960 -0.004 -0.334 0.244 64 G C -0.312 174.593 174.900 0.008 0.000 1.022 64 G CA 0.356 45.459 45.100 0.006 0.000 0.741 64 G HN -0.024 8.131 8.290 0.034 0.155 0.508 65 G N -2.755 106.055 108.800 0.016 0.000 4.073 65 G HA2 -0.115 3.853 3.960 0.013 0.000 0.183 65 G HA3 -0.115 3.852 3.960 0.011 0.000 0.183 65 G C -2.213 172.698 174.900 0.018 0.000 0.873 65 G CA 0.201 45.310 45.100 0.014 0.000 0.937 65 G HN -0.139 8.137 8.290 0.022 0.027 0.344 66 N N 0.783 119.497 118.700 0.022 0.000 2.260 66 N HA 0.142 4.895 4.740 0.022 0.000 0.293 66 N C -1.826 173.704 175.510 0.032 0.000 1.058 66 N CA -1.203 51.861 53.050 0.024 0.000 0.824 66 N CB 2.903 41.402 38.487 0.022 0.000 1.551 66 N HN -0.255 8.139 8.380 0.022 0.000 0.475 67 N N 3.539 122.259 118.700 0.033 0.000 2.431 67 N HA -0.090 4.832 4.740 0.050 -0.152 0.265 67 N C -0.754 174.784 175.510 0.047 0.000 1.184 67 N CA 0.370 53.445 53.050 0.041 0.000 0.943 67 N CB -0.073 38.432 38.487 0.030 0.000 1.080 67 N HN 0.300 8.697 8.380 0.027 0.000 0.477 68 K N 4.681 125.118 120.400 0.061 0.000 2.276 68 K HA 0.100 4.455 4.320 0.059 0.000 0.285 68 K C -1.661 174.990 176.600 0.085 0.000 1.062 68 K CA -0.769 55.560 56.287 0.070 0.000 0.918 68 K CB 1.460 34.006 32.500 0.076 0.000 1.055 68 K HN 0.504 8.693 8.250 0.067 0.101 0.477 69 L N 6.385 127.656 121.223 0.079 0.000 2.312 69 L HA 0.347 4.738 4.340 0.085 0.000 0.281 69 L C -0.543 176.397 176.870 0.117 0.000 1.070 69 L CA -0.256 54.635 54.840 0.086 0.000 0.805 69 L CB 1.552 43.650 42.059 0.064 0.000 1.174 69 L HN 0.323 8.594 8.230 0.068 0.000 0.434 70 I N 5.280 125.935 120.570 0.142 0.000 2.619 70 I HA 0.216 4.487 4.170 0.170 0.000 0.292 70 I C -2.227 174.010 176.117 0.200 0.000 1.100 70 I CA -1.039 60.374 61.300 0.188 0.000 1.043 70 I CB 4.284 42.438 38.000 0.257 0.000 1.239 70 I HN 0.787 9.074 8.210 0.128 0.000 0.420 71 K N 5.172 125.712 120.400 0.234 0.000 2.098 71 K HA 0.133 4.566 4.320 0.189 0.000 0.261 71 K C -0.942 175.846 176.600 0.313 0.000 0.987 71 K CA -0.727 55.716 56.287 0.261 0.000 0.916 71 K CB 1.708 34.369 32.500 0.268 0.000 1.039 71 K HN 0.116 8.503 8.250 0.229 0.000 0.455 72 I N 2.070 122.769 120.570 0.216 0.000 2.354 72 I HA 0.039 4.118 4.170 -0.153 0.000 0.292 72 I C -0.904 175.304 176.117 0.151 0.000 0.989 72 I CA -1.724 59.610 61.300 0.058 0.000 1.188 72 I CB 1.008 39.102 38.000 0.158 0.000 1.342 72 I HN -0.252 8.078 8.210 0.201 0.000 0.457 73 F N 7.824 127.950 119.950 0.293 0.000 2.377 73 F HA 0.256 4.855 4.527 0.121 0.000 0.360 73 F C -1.521 174.378 175.800 0.164 0.000 1.147 73 F CA -2.434 55.669 58.000 0.171 0.000 1.170 73 F CB -1.743 37.321 39.000 0.108 0.000 1.339 73 F HN -0.087 7.334 8.300 -1.465 0.000 0.552 74 H N 4.424 123.557 119.070 0.105 0.000 2.630 74 H HA 0.229 4.703 4.556 -0.136 0.000 0.343 74 H C -1.427 173.868 175.328 -0.055 0.000 1.232 74 H CA -1.744 54.256 56.048 -0.080 0.000 1.294 74 H CB 2.968 32.608 29.762 -0.203 0.000 1.746 74 H HN -0.344 8.097 8.280 0.269 0.000 0.593 75 R N 1.739 121.401 120.500 -1.397 0.000 4.126 75 R HA 0.072 4.009 4.340 -0.673 0.000 0.128 75 R C -1.265 174.508 176.300 -0.878 0.000 0.687 75 R CA 1.205 56.757 56.100 -0.914 0.000 1.049 75 R CB 1.082 31.160 30.300 -0.371 0.000 1.559 75 R HN 0.253 7.755 8.270 -1.279 0.000 0.455 76 D N -3.701 116.417 120.400 -0.471 0.000 2.563 76 D HA 0.093 4.719 4.640 -0.023 0.000 0.237 76 D C 0.336 176.714 176.300 0.129 0.000 1.282 76 D CA -0.562 53.398 54.000 -0.067 0.000 0.816 76 D CB 0.979 41.728 40.800 -0.085 0.000 1.066 76 D HN -0.515 7.610 8.370 -0.407 0.000 0.501 77 G N -0.849 108.142 108.800 0.318 0.000 2.551 77 G HA2 -0.268 3.631 3.960 -0.103 0.000 0.186 77 G HA3 -0.268 3.694 3.960 0.004 0.000 0.186 77 G C -1.107 173.712 174.900 -0.136 0.000 1.002 77 G CA 0.233 45.350 45.100 0.028 0.000 0.723 77 G HN 0.220 8.735 8.290 0.375 0.000 0.481 78 K N -1.498 118.825 120.400 -0.129 0.000 2.868 78 K HA 0.103 4.298 4.320 -0.209 0.000 0.304 78 K C -1.393 174.868 176.600 -0.564 0.000 1.007 78 K CA -0.920 55.193 56.287 -0.290 0.000 1.123 78 K CB 1.329 33.670 32.500 -0.266 0.000 1.408 78 K HN -0.474 7.734 8.250 -0.069 0.000 0.522 79 Y N -5.203 114.835 120.300 -0.438 0.000 2.588 79 Y HA 0.050 4.613 4.550 0.021 0.000 0.343 79 Y C -1.601 174.235 175.900 -0.107 0.000 1.065 79 Y CA -0.119 57.856 58.100 -0.208 0.000 1.038 79 Y CB 5.016 43.436 38.460 -0.068 0.000 1.297 79 Y HN -0.066 7.768 8.280 -0.743 0.000 0.467 80 G N -1.190 107.824 108.800 0.356 0.000 2.728 80 G HA2 0.435 4.753 3.960 0.596 0.000 0.296 80 G HA3 0.435 4.787 3.960 0.513 -0.084 0.296 80 G C -2.394 172.661 174.900 0.258 0.000 1.401 80 G CA -0.589 44.788 45.100 0.463 0.000 1.007 80 G HN 0.206 8.697 8.290 0.335 0.000 0.527 81 F N 4.456 124.545 119.950 0.233 0.000 2.885 81 F HA 0.303 4.710 4.527 -0.201 0.000 0.389 81 F C -1.297 174.576 175.800 0.122 0.000 0.904 81 F CA 0.683 58.683 58.000 -0.001 0.000 1.047 81 F CB 3.075 42.037 39.000 -0.062 0.000 1.113 81 F HN 0.246 8.965 8.300 0.698 0.000 0.579 82 S N -1.536 114.313 115.700 0.249 0.000 4.736 82 S HA 0.085 4.624 4.470 0.115 0.000 0.170 82 S C -1.117 173.564 174.600 0.134 0.000 1.074 82 S CA -0.056 58.217 58.200 0.122 0.000 1.250 82 S CB 1.171 64.386 63.200 0.026 0.000 1.772 82 S HN -0.285 8.248 8.310 0.372 0.000 0.633 83 D N 2.585 123.049 120.400 0.106 0.000 2.368 83 D HA 0.215 4.923 4.640 0.113 0.000 0.240 83 D C -1.273 175.199 176.300 0.288 0.000 1.169 83 D CA -0.785 53.328 54.000 0.188 0.000 0.906 83 D CB 0.443 41.388 40.800 0.242 0.000 1.187 83 D HN -0.326 7.996 8.370 -0.079 0.000 0.435 84 P HA -0.062 4.454 4.420 0.159 0.000 0.238 84 P C -1.164 176.240 177.300 0.174 0.000 1.679 84 P CA 0.209 63.406 63.100 0.161 0.000 1.080 84 P CB -1.503 30.255 31.700 0.097 0.000 1.961 85 L N -2.550 118.820 121.223 0.245 0.000 3.983 85 L HA -0.471 4.172 4.340 0.082 -0.253 0.453 85 L C -0.011 176.886 176.870 0.045 0.000 1.119 85 L CA 0.740 55.649 54.840 0.114 0.000 0.924 85 L CB -1.181 40.911 42.059 0.056 0.000 1.831 85 L HN 0.511 8.899 8.230 0.339 0.045 1.001 86 T N -2.874 111.782 114.554 0.170 0.000 3.031 86 T HA -0.041 4.344 4.350 0.058 0.000 0.254 86 T C 0.327 175.114 174.700 0.145 0.000 1.060 86 T CA 1.328 63.504 62.100 0.127 0.000 1.135 86 T CB 0.195 69.152 68.868 0.148 0.000 0.896 86 T HN -0.380 8.010 8.240 0.310 0.035 0.472 87 F N 0.740 120.739 119.950 0.081 0.000 2.050 87 F HA -0.080 4.486 4.527 0.065 0.000 0.251 87 F C -0.881 174.990 175.800 0.118 0.000 1.053 87 F CA 0.059 58.110 58.000 0.086 0.000 1.191 87 F CB 0.002 39.053 39.000 0.084 0.000 1.806 87 F HN -0.626 8.103 8.300 0.715 0.000 0.529 88 N N -2.885 115.814 118.700 -0.002 0.000 1.862 88 N HA 0.103 4.660 4.740 -0.304 0.000 0.235 88 N C -0.776 174.861 175.510 0.213 0.000 1.398 88 N CA 0.492 53.497 53.050 -0.075 0.000 0.779 88 N CB 3.728 42.239 38.487 0.039 0.000 1.086 88 N HN 0.453 9.163 8.380 0.550 0.000 0.490 89 S N 1.007 116.952 115.700 0.408 0.000 2.482 89 S HA 0.375 5.009 4.470 0.273 0.000 0.303 89 S C -0.412 174.372 174.600 0.307 0.000 1.091 89 S CA -1.405 56.985 58.200 0.315 0.000 1.057 89 S CB 2.475 65.804 63.200 0.215 0.000 1.031 89 S HN -0.426 8.224 8.310 0.567 0.000 0.485 90 V N 3.722 123.657 119.914 0.035 0.000 2.535 90 V HA -0.275 3.830 4.120 -0.025 0.000 0.246 90 V C 1.137 177.175 176.094 -0.093 0.000 1.045 90 V CA 3.033 65.265 62.300 -0.113 0.000 1.058 90 V CB -0.811 30.811 31.823 -0.335 0.000 0.689 90 V HN 0.796 8.968 8.190 -0.031 0.000 0.461 91 V N 0.429 120.361 119.914 0.031 0.000 2.287 91 V HA -0.317 3.840 4.120 0.062 0.000 0.248 91 V C 2.536 178.649 176.094 0.032 0.000 1.053 91 V CA 3.551 65.913 62.300 0.102 0.000 1.027 91 V CB -1.211 30.739 31.823 0.212 0.000 0.646 91 V HN -0.160 8.079 8.190 0.082 0.000 0.447 92 E N -1.072 119.163 120.200 0.058 0.000 2.058 92 E HA -0.288 4.093 4.350 0.051 0.000 0.194 92 E C 2.421 179.007 176.600 -0.023 0.000 0.997 92 E CA 3.284 59.707 56.400 0.039 0.000 0.801 92 E CB -0.373 29.371 29.700 0.073 0.000 0.746 92 E HN 0.017 8.436 8.360 0.094 -0.002 0.450 93 L N -0.539 120.641 121.223 -0.073 0.000 1.950 93 L HA -0.326 3.921 4.340 -0.155 0.000 0.210 93 L C 1.662 178.513 176.870 -0.030 0.000 1.079 93 L CA 3.302 58.074 54.840 -0.113 0.000 0.754 93 L CB 0.118 42.066 42.059 -0.186 0.000 0.889 93 L HN -0.833 7.302 8.230 -0.033 0.075 0.433 94 I N -1.208 119.276 120.570 -0.144 0.000 2.290 94 I HA -0.595 3.513 4.170 -0.104 0.000 0.253 94 I C 1.868 177.874 176.117 -0.185 0.000 1.112 94 I CA 2.357 63.500 61.300 -0.261 0.000 1.377 94 I CB -1.398 36.140 38.000 -0.769 0.000 1.060 94 I HN 0.242 8.244 8.210 -0.209 0.083 0.428 95 N N -0.028 118.597 118.700 -0.125 0.000 2.084 95 N HA -0.439 4.277 4.740 -0.040 0.000 0.190 95 N C 1.531 177.014 175.510 -0.045 0.000 1.030 95 N CA 3.846 56.871 53.050 -0.042 0.000 0.849 95 N CB 0.004 38.504 38.487 0.022 0.000 1.012 95 N HN 0.201 8.379 8.380 -0.122 0.129 0.423 96 H N 0.405 119.390 119.070 -0.143 0.000 2.489 96 H HA -0.267 4.185 4.556 -0.173 0.000 0.295 96 H C 2.143 177.287 175.328 -0.307 0.000 1.082 96 H CA 3.329 59.239 56.048 -0.230 0.000 1.295 96 H CB 0.305 29.877 29.762 -0.316 0.000 1.380 96 H HN -0.180 8.051 8.280 0.053 0.081 0.548 97 Y N -2.572 117.691 120.300 -0.062 0.000 2.389 97 Y HA -0.040 4.463 4.550 -0.078 0.000 0.292 97 Y C 2.194 177.988 175.900 -0.176 0.000 1.117 97 Y CA 2.540 60.572 58.100 -0.113 0.000 1.195 97 Y CB 0.246 38.630 38.460 -0.128 0.000 1.076 97 Y HN -0.555 7.578 8.280 0.033 0.167 0.548 98 R N -0.122 120.351 120.500 -0.044 0.000 2.117 98 R HA -0.374 3.868 4.340 -0.164 0.000 0.243 98 R C 1.615 177.860 176.300 -0.092 0.000 1.143 98 R CA 3.646 59.686 56.100 -0.099 0.000 0.968 98 R CB -0.344 29.925 30.300 -0.052 0.000 0.863 98 R HN 0.446 8.500 8.270 -0.045 0.188 0.444 99 N N -5.438 113.200 118.700 -0.105 0.000 2.409 99 N HA -0.073 4.611 4.740 -0.093 0.000 0.179 99 N C -0.146 175.296 175.510 -0.112 0.000 1.032 99 N CA 2.213 55.192 53.050 -0.118 0.000 0.898 99 N CB 0.645 39.031 38.487 -0.168 0.000 0.971 99 N HN -0.462 7.834 8.380 -0.119 0.012 0.441 100 E N -2.024 118.115 120.200 -0.102 0.000 3.868 100 E HA 0.164 4.476 4.350 -0.064 0.000 0.331 100 E C -1.314 175.294 176.600 0.013 0.000 0.699 100 E CA -0.661 55.705 56.400 -0.056 0.000 1.672 100 E CB 2.118 31.765 29.700 -0.088 0.000 2.271 100 E HN -0.196 7.926 8.360 -0.103 0.177 0.482 101 S N -2.413 113.362 115.700 0.125 0.000 2.611 101 S HA 0.125 4.612 4.470 0.028 0.000 0.270 101 S C -1.665 173.050 174.600 0.192 0.000 1.131 101 S CA 0.005 58.266 58.200 0.102 0.000 0.826 101 S CB 2.892 66.106 63.200 0.025 0.000 1.095 101 S HN -0.099 8.318 8.310 0.178 0.000 0.461 102 L N 1.831 123.023 121.223 -0.052 0.000 2.283 102 L HA 0.231 4.500 4.340 -0.118 0.000 0.281 102 L C -0.071 176.689 176.870 -0.184 0.000 1.033 102 L CA -0.898 53.815 54.840 -0.211 0.000 0.848 102 L CB 0.524 42.334 42.059 -0.416 0.000 1.226 102 L HN 0.211 8.377 8.230 -0.106 0.000 0.429 103 A N 6.424 129.190 122.820 -0.091 0.000 2.358 103 A HA -0.106 4.149 4.320 -0.109 0.000 0.232 103 A C -0.328 177.102 177.584 -0.257 0.000 1.498 103 A CA -0.182 51.785 52.037 -0.117 0.000 1.400 103 A CB -1.767 17.214 19.000 -0.032 0.000 0.852 103 A HN 0.905 9.069 8.150 0.025 0.000 0.605 104 Q N -0.544 118.950 119.800 -0.511 0.000 2.434 104 Q HA -0.412 2.986 4.340 -1.570 0.000 0.299 104 Q C -1.257 174.192 176.000 -0.918 0.000 1.286 104 Q CA 1.277 56.509 55.803 -0.951 0.000 0.872 104 Q CB -1.959 26.505 28.738 -0.457 0.000 1.193 104 Q HN 0.339 8.183 8.270 -0.468 0.146 0.466 105 Y N -9.303 110.963 120.300 -0.057 0.000 4.604 105 Y HA -0.464 4.070 4.550 -0.028 0.000 0.217 105 Y C -0.830 175.056 175.900 -0.023 0.000 1.048 105 Y CA 0.689 58.762 58.100 -0.044 0.000 1.873 105 Y CB -2.553 35.862 38.460 -0.075 0.000 1.614 105 Y HN 0.123 8.064 8.280 -0.557 0.005 0.610 106 N N -2.272 116.417 118.700 -0.017 0.000 2.446 106 N HA 0.302 5.058 4.740 0.027 0.000 0.272 106 N C -2.574 172.919 175.510 -0.029 0.000 1.127 106 N CA -1.770 51.280 53.050 -0.001 0.000 0.896 106 N CB 2.876 41.365 38.487 0.004 0.000 1.658 106 N HN -0.165 7.911 8.380 -0.130 0.226 0.483 107 P HA 0.051 4.461 4.420 -0.016 0.000 0.310 107 P C 0.369 177.657 177.300 -0.021 0.000 1.309 107 P CA 0.452 63.544 63.100 -0.014 0.000 0.753 107 P CB 0.641 32.339 31.700 -0.003 0.000 1.491 108 K N -6.498 113.892 120.400 -0.016 0.000 3.517 108 K HA -0.285 4.027 4.320 -0.012 0.000 0.320 108 K C -1.078 175.509 176.600 -0.023 0.000 0.769 108 K CA 2.199 58.476 56.287 -0.016 0.000 1.397 108 K CB -1.645 30.846 32.500 -0.015 0.000 1.376 108 K HN 0.407 8.650 8.250 -0.012 0.000 0.456 109 L N -5.477 115.726 121.223 -0.034 0.000 2.568 109 L HA 0.420 4.740 4.340 -0.032 0.000 0.257 109 L C -2.586 174.247 176.870 -0.061 0.000 1.024 109 L CA -0.769 54.045 54.840 -0.042 0.000 0.854 109 L CB 3.075 45.107 42.059 -0.045 0.000 1.460 109 L HN -0.348 7.698 8.230 -0.038 0.161 0.409 110 D N -4.377 115.987 120.400 -0.060 0.000 2.663 110 D HA 0.173 4.742 4.640 -0.118 0.000 0.233 110 D C -2.111 174.149 176.300 -0.066 0.000 1.240 110 D CA -0.381 53.572 54.000 -0.077 0.000 0.774 110 D CB 2.719 43.489 40.800 -0.050 0.000 1.443 110 D HN -0.174 8.167 8.370 -0.048 0.000 0.441 111 V N -1.535 118.328 119.914 -0.086 0.000 3.114 111 V HA 0.288 4.391 4.120 -0.027 0.000 0.308 111 V C -1.646 174.412 176.094 -0.060 0.000 1.168 111 V CA -2.027 60.239 62.300 -0.057 0.000 1.015 111 V CB 4.104 35.888 31.823 -0.064 0.000 1.050 111 V HN 0.140 8.258 8.190 -0.120 0.000 0.433 112 K N 1.691 122.082 120.400 -0.015 0.000 2.324 112 K HA 0.302 4.567 4.320 -0.092 0.000 0.253 112 K C -0.560 176.020 176.600 -0.034 0.000 0.932 112 K CA -1.018 55.246 56.287 -0.038 0.000 0.799 112 K CB 1.477 33.981 32.500 0.006 0.000 1.154 112 K HN 0.198 8.463 8.250 0.026 0.000 0.425 113 L N -0.011 121.064 121.223 -0.246 0.000 2.719 113 L HA 0.417 4.905 4.340 0.014 -0.140 0.236 113 L C -1.081 175.472 176.870 -0.528 0.000 1.221 113 L CA -0.799 53.795 54.840 -0.410 0.000 1.048 113 L CB -0.610 40.873 42.059 -0.960 0.000 1.364 113 L HN 0.307 8.354 8.230 -0.305 0.000 0.447 114 L N -0.273 120.625 121.223 -0.543 0.000 2.851 114 L HA 0.137 4.306 4.340 -0.285 0.000 0.237 114 L C -0.073 176.233 176.870 -0.940 0.000 1.257 114 L CA 0.088 54.507 54.840 -0.702 0.000 1.061 114 L CB -0.504 41.089 42.059 -0.777 0.000 1.372 114 L HN -0.210 7.717 8.230 -0.506 0.000 0.493 115 Y N -3.013 117.542 120.300 0.424 0.000 2.513 115 Y HA 0.348 5.037 4.550 0.232 0.000 0.341 115 Y C -2.505 173.602 175.900 0.345 0.000 1.075 115 Y CA -3.528 54.767 58.100 0.324 0.000 1.190 115 Y CB -0.325 38.262 38.460 0.212 0.000 1.111 115 Y HN -0.279 8.136 8.280 0.402 0.106 0.644 116 P HA 0.123 4.048 4.420 -0.825 0.000 0.277 116 P C -1.019 176.269 177.300 -0.020 0.000 1.271 116 P CA -1.037 61.887 63.100 -0.295 0.000 0.795 116 P CB 0.963 32.475 31.700 -0.313 0.000 1.101 117 V N -4.930 114.993 119.914 0.015 0.000 2.789 117 V HA 0.373 4.550 4.120 0.096 0.000 0.311 117 V C -1.077 175.148 176.094 0.218 0.000 1.073 117 V CA -1.796 60.611 62.300 0.179 0.000 0.921 117 V CB 3.454 35.478 31.823 0.334 0.000 1.009 117 V HN 0.019 8.171 8.190 -0.063 0.000 0.426 118 S N 3.751 119.363 115.700 -0.147 0.000 2.979 118 S HA 0.149 3.648 4.470 -1.619 0.000 0.302 118 S C -1.412 172.825 174.600 -0.604 0.000 1.250 118 S CA -0.159 57.637 58.200 -0.674 0.000 1.148 118 S CB 0.575 63.540 63.200 -0.392 0.000 1.409 118 S HN 0.311 8.555 8.310 -0.110 0.000 0.517 119 K N -0.952 119.185 120.400 -0.438 0.000 2.533 119 K HA 0.355 4.518 4.320 -0.263 0.000 0.202 119 K C -0.344 176.197 176.600 -0.099 0.000 1.096 119 K CA -0.004 56.118 56.287 -0.275 0.000 1.056 119 K CB 0.229 32.534 32.500 -0.325 0.000 0.890 119 K HN 0.281 8.318 8.250 -0.354 0.000 0.552 120 Y N 0.000 120.150 120.300 -0.249 0.000 2.660 120 Y HA 0.000 4.448 4.550 -0.169 0.000 0.201 120 Y CA 0.000 57.990 58.100 -0.183 0.000 1.940 120 Y CB 0.000 38.345 38.460 -0.192 0.000 1.050 120 Y HN 0.000 8.331 8.280 0.085 0.000 0.758