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 1k99_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLKKHPDF PKKPLTPYFR FFMEKRAKYA KLHPEMSNLD LTKILSKKYK DATA SEQUENCE ELPEKKKMKY IQDFQREKQE FERNLARFRE DHPDLIQNAK 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 1 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 0.310 120.712 120.400 0.004 0.000 2.610 2 K HA 0.203 4.525 4.320 0.004 0.000 0.267 2 K C -2.119 174.484 176.600 0.005 0.000 0.943 2 K CA -0.497 55.792 56.287 0.004 0.000 0.862 2 K CB 3.033 35.534 32.500 0.003 0.000 1.376 2 K HN -0.427 7.826 8.250 0.004 0.000 0.412 3 K N 3.039 123.442 120.400 0.006 0.000 2.118 3 K HA 0.195 4.521 4.320 0.009 0.000 0.254 3 K C -1.854 174.751 176.600 0.009 0.000 0.961 3 K CA -0.353 55.939 56.287 0.009 0.000 0.876 3 K CB 0.842 33.349 32.500 0.012 0.000 1.077 3 K HN 0.154 8.407 8.250 0.005 0.000 0.440 4 L N 2.415 123.646 121.223 0.013 0.000 2.703 4 L HA 0.181 4.530 4.340 0.015 0.000 0.257 4 L C -2.749 174.135 176.870 0.023 0.000 0.923 4 L CA 0.261 55.109 54.840 0.014 0.000 0.936 4 L CB 2.815 44.877 42.059 0.005 0.000 1.482 4 L HN 0.206 8.445 8.230 0.014 0.000 0.432 5 K N 1.531 121.953 120.400 0.037 0.000 2.082 5 K HA 0.354 4.691 4.320 0.028 0.000 0.246 5 K C -1.195 175.435 176.600 0.051 0.000 1.061 5 K CA -0.705 55.606 56.287 0.040 0.000 0.952 5 K CB 1.469 33.994 32.500 0.042 0.000 1.513 5 K HN -0.081 8.196 8.250 0.044 0.000 0.631 6 K N -0.801 119.628 120.400 0.048 0.000 2.520 6 K HA 0.161 4.527 4.320 0.078 0.000 0.205 6 K C 0.368 177.047 176.600 0.131 0.000 1.035 6 K CA 0.529 56.860 56.287 0.072 0.000 1.188 6 K CB -0.542 31.990 32.500 0.053 0.000 0.894 6 K HN 0.108 8.371 8.250 0.022 0.000 0.497 7 H N -0.487 118.620 119.070 0.062 0.000 2.320 7 H HA -0.027 4.659 4.556 0.218 0.000 0.309 7 H C -1.803 173.486 175.328 -0.065 0.000 1.057 7 H CA 1.611 57.719 56.048 0.101 0.000 1.374 7 H CB -0.490 29.320 29.762 0.080 0.000 1.421 7 H HN -0.077 8.200 8.280 0.172 0.107 0.532 8 P HA 0.082 4.017 4.420 -0.808 0.000 0.278 8 P C -1.899 175.345 177.300 -0.093 0.000 1.238 8 P CA -0.085 62.805 63.100 -0.349 0.000 0.794 8 P CB 0.610 32.145 31.700 -0.275 0.000 0.955 9 D N 1.746 122.101 120.400 -0.076 0.000 4.201 9 D HA -0.307 4.414 4.640 0.134 0.000 0.238 9 D C -1.340 175.181 176.300 0.369 0.000 1.070 9 D CA 0.920 55.008 54.000 0.145 0.000 1.208 9 D CB -0.260 40.609 40.800 0.116 0.000 0.825 9 D HN 0.170 8.409 8.370 -0.218 0.000 0.404 10 F N -2.020 117.968 119.950 0.064 0.000 2.460 10 F HA -0.329 4.351 4.527 0.110 -0.087 0.328 10 F C -2.263 173.619 175.800 0.137 0.000 1.081 10 F CA -0.660 57.398 58.000 0.097 0.000 1.136 10 F CB -1.631 37.408 39.000 0.065 0.000 1.527 10 F HN 0.188 8.502 8.300 0.023 0.000 0.806 11 P HA 0.197 5.061 4.420 0.310 -0.257 0.275 11 P C -0.724 176.729 177.300 0.255 0.000 1.227 11 P CA -0.475 62.818 63.100 0.321 0.000 0.781 11 P CB 0.877 32.840 31.700 0.439 0.000 0.906 12 K N 4.611 125.136 120.400 0.208 0.000 2.800 12 K HA 0.193 4.638 4.320 0.209 0.000 0.185 12 K C -0.409 176.263 176.600 0.120 0.000 1.082 12 K CA -1.256 55.138 56.287 0.178 0.000 0.978 12 K CB -0.412 32.184 32.500 0.159 0.000 1.364 12 K HN -0.185 8.175 8.250 0.184 0.000 0.592 13 K N 1.883 122.382 120.400 0.164 0.000 2.044 13 K HA 0.041 4.380 4.320 0.031 0.000 0.204 13 K C -1.211 175.388 176.600 -0.001 0.000 1.045 13 K CA 1.463 57.814 56.287 0.107 0.000 0.951 13 K CB -1.399 31.288 32.500 0.313 0.000 0.738 13 K HN 0.135 8.535 8.250 0.250 0.000 0.443 14 P HA -0.213 4.106 4.420 -0.170 0.000 0.272 14 P C -0.818 176.463 177.300 -0.031 0.000 1.239 14 P CA 0.308 63.362 63.100 -0.076 0.000 0.807 14 P CB 0.215 31.886 31.700 -0.048 0.000 0.951 15 L N -1.961 119.248 121.223 -0.022 0.000 2.365 15 L HA 0.218 4.399 4.340 -0.265 0.000 0.267 15 L C -0.793 176.165 176.870 0.146 0.000 1.033 15 L CA -0.960 53.832 54.840 -0.080 0.000 0.802 15 L CB 2.414 44.397 42.059 -0.126 0.000 1.267 15 L HN -0.077 8.279 8.230 -0.010 -0.133 0.457 16 T N -5.896 108.720 114.554 0.103 0.000 2.929 16 T HA 0.395 4.663 4.350 -0.138 0.000 0.284 16 T C -0.709 174.054 174.700 0.105 0.000 1.014 16 T CA -3.215 58.896 62.100 0.018 0.000 1.051 16 T CB 0.264 69.114 68.868 -0.029 0.000 1.028 16 T HN -0.139 8.150 8.240 0.082 0.000 0.485 17 P HA -0.282 4.287 4.420 0.248 0.000 0.216 17 P C 0.426 177.763 177.300 0.062 0.000 1.154 17 P CA 2.928 66.153 63.100 0.209 0.000 0.865 17 P CB -0.083 31.848 31.700 0.385 0.000 0.789 18 Y N -3.146 116.945 120.300 -0.347 0.000 2.293 18 Y HA -0.338 3.438 4.550 -1.291 0.000 0.291 18 Y C 1.227 176.953 175.900 -0.290 0.000 1.137 18 Y CA 1.657 59.245 58.100 -0.853 0.000 1.202 18 Y CB -0.597 37.178 38.460 -1.141 0.000 0.990 18 Y HN -0.418 7.848 8.280 -0.001 0.013 0.537 19 F N 0.375 120.174 119.950 -0.251 0.000 2.084 19 F HA -0.406 3.939 4.527 -0.302 0.000 0.296 19 F C 1.740 177.490 175.800 -0.083 0.000 1.111 19 F CA 4.536 62.418 58.000 -0.197 0.000 1.224 19 F CB 0.131 39.062 39.000 -0.115 0.000 0.991 19 F HN -0.216 8.009 8.300 0.115 0.145 0.471 20 R N -3.591 117.017 120.500 0.180 0.000 2.293 20 R HA -0.326 4.080 4.340 0.111 0.000 0.219 20 R C 1.368 177.663 176.300 -0.008 0.000 1.091 20 R CA 2.594 58.749 56.100 0.091 0.000 1.004 20 R CB -0.410 29.946 30.300 0.094 0.000 0.865 20 R HN 0.046 8.432 8.270 0.193 0.000 0.469 21 F N -1.891 117.937 119.950 -0.205 0.000 2.500 21 F HA 0.021 4.575 4.527 -0.229 -0.164 0.285 21 F C 0.163 175.874 175.800 -0.148 0.000 1.088 21 F CA 1.907 59.769 58.000 -0.230 0.000 1.432 21 F CB 1.873 40.711 39.000 -0.269 0.000 1.131 21 F HN -0.750 7.385 8.300 0.052 0.196 0.582 22 F N 1.639 121.461 119.950 -0.214 0.000 2.074 22 F HA -0.280 4.139 4.527 -0.179 0.000 0.290 22 F C 1.227 176.870 175.800 -0.262 0.000 1.118 22 F CA 3.574 61.354 58.000 -0.366 0.000 1.199 22 F CB 1.152 39.593 39.000 -0.932 0.000 1.012 22 F HN 0.449 8.521 8.300 -0.050 0.198 0.472 23 M N -2.507 117.105 119.600 0.020 0.000 2.267 23 M HA -0.422 3.993 4.480 -0.108 0.000 0.263 23 M C 2.021 178.262 176.300 -0.097 0.000 1.063 23 M CA 3.293 58.590 55.300 -0.006 0.000 1.090 23 M CB -0.615 32.120 32.600 0.224 0.000 1.392 23 M HN 0.037 8.412 8.290 0.142 0.000 0.422 24 E N -3.349 116.787 120.200 -0.106 0.000 2.051 24 E HA -0.150 4.150 4.350 -0.083 0.000 0.189 24 E C 1.246 177.740 176.600 -0.176 0.000 0.979 24 E CA 2.168 58.493 56.400 -0.125 0.000 0.803 24 E CB -0.030 29.590 29.700 -0.133 0.000 0.761 24 E HN -0.301 7.973 8.360 -0.087 0.034 0.451 25 K N -2.570 117.692 120.400 -0.229 0.000 2.374 25 K HA 0.103 4.306 4.320 -0.196 0.000 0.196 25 K C 2.190 178.695 176.600 -0.160 0.000 1.023 25 K CA 0.341 56.504 56.287 -0.206 0.000 1.103 25 K CB 0.572 32.936 32.500 -0.226 0.000 0.848 25 K HN -0.636 7.463 8.250 -0.251 0.000 0.528 26 R N 0.693 121.026 120.500 -0.279 0.000 2.117 26 R HA -0.306 3.839 4.340 -0.325 0.000 0.243 26 R C 1.471 177.671 176.300 -0.168 0.000 1.143 26 R CA 2.284 58.167 56.100 -0.362 0.000 0.968 26 R CB -1.218 28.693 30.300 -0.648 0.000 0.863 26 R HN 0.467 8.477 8.270 -0.330 0.061 0.444 27 A N -1.749 120.979 122.820 -0.154 0.000 1.940 27 A HA -0.210 4.055 4.320 -0.093 0.000 0.219 27 A C 2.062 179.577 177.584 -0.115 0.000 1.176 27 A CA 3.076 55.046 52.037 -0.111 0.000 0.631 27 A CB -0.961 17.980 19.000 -0.098 0.000 0.814 27 A HN 0.091 8.123 8.150 -0.170 0.016 0.446 28 K N -3.301 116.995 120.400 -0.175 0.000 2.280 28 K HA -0.253 3.947 4.320 -0.200 0.000 0.202 28 K C 1.075 177.474 176.600 -0.336 0.000 1.047 28 K CA 1.993 58.116 56.287 -0.275 0.000 0.942 28 K CB -0.086 32.179 32.500 -0.393 0.000 0.739 28 K HN -0.052 7.943 8.250 -0.176 0.149 0.457 29 Y N -4.053 116.171 120.300 -0.126 0.000 2.522 29 Y HA -0.056 4.532 4.550 0.064 0.000 0.277 29 Y C 1.093 176.939 175.900 -0.090 0.000 1.104 29 Y CA 2.136 60.165 58.100 -0.119 0.000 1.260 29 Y CB 1.108 39.349 38.460 -0.365 0.000 1.151 29 Y HN -0.402 7.656 8.280 -0.053 0.190 0.539 30 A N -1.592 121.240 122.820 0.019 0.000 2.121 30 A HA -0.177 4.154 4.320 0.018 0.000 0.218 30 A C 0.364 177.966 177.584 0.030 0.000 1.154 30 A CA 2.456 54.498 52.037 0.008 0.000 0.679 30 A CB -0.451 18.529 19.000 -0.033 0.000 0.795 30 A HN 0.058 8.106 8.150 -0.017 0.091 0.458 31 K N -3.154 117.257 120.400 0.017 0.000 2.354 31 K HA -0.056 4.269 4.320 0.009 0.000 0.194 31 K C 0.142 176.758 176.600 0.027 0.000 1.045 31 K CA 1.403 57.694 56.287 0.007 0.000 1.026 31 K CB 0.625 33.107 32.500 -0.029 0.000 0.866 31 K HN -0.549 7.645 8.250 -0.002 0.055 0.530 32 L N -3.068 118.200 121.223 0.076 0.000 2.693 32 L HA 0.112 4.466 4.340 0.023 0.000 0.235 32 L C -0.539 176.411 176.870 0.132 0.000 1.127 32 L CA 0.391 55.282 54.840 0.085 0.000 0.914 32 L CB 1.455 43.548 42.059 0.056 0.000 1.193 32 L HN -0.350 7.806 8.230 0.099 0.133 0.502 33 H N -0.685 118.407 119.070 0.036 0.000 2.412 33 H HA 0.441 5.025 4.556 0.047 0.000 0.239 33 H C -1.112 174.230 175.328 0.024 0.000 1.388 33 H CA -2.254 53.822 56.048 0.046 0.000 1.148 33 H CB 0.074 29.878 29.762 0.070 0.000 1.637 33 H HN -0.393 8.002 8.280 0.275 0.050 0.542 34 P HA -0.019 4.430 4.420 0.048 0.000 0.222 34 P C 0.179 177.496 177.300 0.029 0.000 1.153 34 P CA 1.176 64.300 63.100 0.041 0.000 0.798 34 P CB 0.250 31.960 31.700 0.016 0.000 0.796 35 E N -2.114 118.093 120.200 0.012 0.000 2.451 35 E HA 0.051 4.408 4.350 0.012 0.000 0.194 35 E C -0.669 175.944 176.600 0.021 0.000 1.027 35 E CA -0.423 55.981 56.400 0.006 0.000 0.914 35 E CB 0.053 29.745 29.700 -0.014 0.000 1.054 35 E HN 0.358 8.689 8.360 -0.007 0.025 0.461 36 M N -3.315 116.321 119.600 0.060 0.000 2.555 36 M HA 0.189 4.711 4.480 0.071 0.000 0.265 36 M C -0.778 175.581 176.300 0.099 0.000 1.020 36 M CA -0.991 54.371 55.300 0.103 0.000 1.162 36 M CB 1.754 34.490 32.600 0.227 0.000 1.557 36 M HN -0.726 7.419 8.290 0.075 0.189 0.643 37 S N -1.559 114.206 115.700 0.109 0.000 3.624 37 S HA 0.021 4.523 4.470 0.054 0.000 0.244 37 S C -0.673 173.948 174.600 0.036 0.000 1.115 37 S CA 0.810 59.047 58.200 0.061 0.000 0.820 37 S CB 1.835 65.060 63.200 0.042 0.000 0.964 37 S HN 0.238 8.637 8.310 0.149 0.000 0.508 38 N N -3.229 115.483 118.700 0.019 0.000 2.444 38 N HA 0.034 4.696 4.740 -0.129 0.000 0.335 38 N C 0.060 175.544 175.510 -0.043 0.000 1.190 38 N CA 1.109 54.131 53.050 -0.047 0.000 2.067 38 N CB -0.073 38.405 38.487 -0.015 0.000 2.132 38 N HN -0.241 8.166 8.380 0.046 0.000 1.114 39 L N -0.196 121.027 121.223 0.001 0.000 2.093 39 L HA -0.275 4.063 4.340 -0.004 0.000 0.208 39 L C 1.396 178.273 176.870 0.011 0.000 1.085 39 L CA 4.079 58.922 54.840 0.005 0.000 0.755 39 L CB -0.588 41.480 42.059 0.014 0.000 0.904 39 L HN 0.141 8.382 8.230 0.018 0.000 0.435 40 D N -1.859 118.576 120.400 0.058 0.000 2.084 40 D HA -0.243 4.452 4.640 0.092 0.000 0.194 40 D C 2.026 178.380 176.300 0.090 0.000 0.990 40 D CA 3.501 57.579 54.000 0.130 0.000 0.826 40 D CB -0.322 40.638 40.800 0.266 0.000 0.971 40 D HN 0.412 8.829 8.370 0.078 0.000 0.453 41 L N -4.556 116.580 121.223 -0.145 0.000 2.017 41 L HA -0.198 3.935 4.340 -0.345 0.000 0.208 41 L C 1.913 178.502 176.870 -0.467 0.000 1.073 41 L CA 2.706 57.188 54.840 -0.598 0.000 0.745 41 L CB -0.910 40.419 42.059 -1.216 0.000 0.894 41 L HN -0.599 7.510 8.230 -0.202 0.000 0.432 42 T N 1.233 115.657 114.554 -0.217 0.000 2.699 42 T HA -0.522 3.919 4.350 0.152 0.000 0.268 42 T C 1.788 176.491 174.700 0.004 0.000 1.036 42 T CA 5.262 67.364 62.100 0.005 0.000 1.147 42 T CB -0.374 68.525 68.868 0.052 0.000 0.862 42 T HN 0.065 8.192 8.240 -0.188 0.000 0.446 43 K N 0.976 121.365 120.400 -0.018 0.000 2.097 43 K HA -0.215 4.112 4.320 0.011 0.000 0.206 43 K C 2.209 178.818 176.600 0.014 0.000 1.049 43 K CA 2.912 59.203 56.287 0.006 0.000 0.933 43 K CB -0.643 31.866 32.500 0.015 0.000 0.717 43 K HN -0.520 7.706 8.250 -0.029 0.007 0.442 44 I N -0.735 119.825 120.570 -0.017 0.000 2.179 44 I HA -0.450 3.762 4.170 0.070 0.000 0.242 44 I C 2.048 178.205 176.117 0.067 0.000 1.088 44 I CA 3.327 64.643 61.300 0.026 0.000 1.357 44 I CB -0.118 37.899 38.000 0.029 0.000 1.051 44 I HN -0.753 7.300 8.210 -0.064 0.119 0.409 45 L N -3.175 118.065 121.223 0.028 0.000 2.376 45 L HA -0.236 4.285 4.340 0.302 0.000 0.219 45 L C 2.181 179.223 176.870 0.287 0.000 1.133 45 L CA 2.460 57.447 54.840 0.244 0.000 0.816 45 L CB -0.747 41.495 42.059 0.305 0.000 0.933 45 L HN -0.286 7.872 8.230 -0.120 0.000 0.449 46 S N -1.532 114.252 115.700 0.140 0.000 2.470 46 S HA -0.139 4.205 4.470 -0.209 0.000 0.225 46 S C 1.524 176.109 174.600 -0.026 0.000 1.006 46 S CA 2.307 60.491 58.200 -0.026 0.000 0.934 46 S CB -0.232 62.947 63.200 -0.036 0.000 0.778 46 S HN -0.220 7.994 8.310 0.110 0.162 0.517 47 K N 2.524 122.942 120.400 0.029 0.000 2.166 47 K HA -0.014 4.301 4.320 -0.009 0.000 0.201 47 K C 1.632 178.250 176.600 0.030 0.000 1.052 47 K CA 1.649 57.948 56.287 0.020 0.000 0.969 47 K CB 0.118 32.640 32.500 0.036 0.000 0.761 47 K HN -0.687 7.449 8.250 0.059 0.150 0.459 48 K N 0.361 120.812 120.400 0.085 0.000 2.007 48 K HA -0.190 4.173 4.320 0.071 0.000 0.206 48 K C 2.058 178.669 176.600 0.019 0.000 1.047 48 K CA 3.177 59.521 56.287 0.095 0.000 0.937 48 K CB -0.020 32.603 32.500 0.206 0.000 0.718 48 K HN -0.561 7.761 8.250 0.119 0.000 0.438 49 Y N -0.455 119.757 120.300 -0.147 0.000 2.102 49 Y HA -0.471 3.799 4.550 -0.466 0.000 0.280 49 Y C 1.751 177.508 175.900 -0.238 0.000 1.178 49 Y CA 3.515 61.426 58.100 -0.314 0.000 1.146 49 Y CB 0.032 38.262 38.460 -0.383 0.000 0.968 49 Y HN -0.499 7.885 8.280 0.174 0.000 0.504 50 K N -3.277 116.999 120.400 -0.207 0.000 2.001 50 K HA -0.353 3.757 4.320 -0.350 0.000 0.208 50 K C 1.921 178.408 176.600 -0.189 0.000 1.048 50 K CA 2.213 58.358 56.287 -0.237 0.000 0.932 50 K CB -0.416 32.003 32.500 -0.136 0.000 0.715 50 K HN -0.568 7.631 8.250 -0.077 0.004 0.437 51 E N -1.122 119.011 120.200 -0.112 0.000 2.233 51 E HA -0.338 3.972 4.350 -0.066 0.000 0.199 51 E C 0.686 177.233 176.600 -0.089 0.000 1.004 51 E CA 1.722 58.078 56.400 -0.073 0.000 0.819 51 E CB 0.069 29.753 29.700 -0.027 0.000 0.738 51 E HN -0.720 7.590 8.360 -0.083 0.000 0.478 52 L N -0.302 120.839 121.223 -0.137 0.000 2.640 52 L HA -0.083 4.217 4.340 -0.067 0.000 0.280 52 L C -0.470 176.327 176.870 -0.122 0.000 1.229 52 L CA -0.518 54.243 54.840 -0.130 0.000 0.919 52 L CB -0.102 41.830 42.059 -0.213 0.000 1.168 52 L HN -0.703 7.278 8.230 -0.177 0.143 0.496 53 P HA 0.017 4.399 4.420 -0.064 0.000 0.263 53 P C -1.116 176.143 177.300 -0.068 0.000 1.386 53 P CA -0.023 63.039 63.100 -0.062 0.000 0.797 53 P CB -0.594 31.084 31.700 -0.037 0.000 1.381 54 E N -8.432 111.709 120.200 -0.097 0.000 3.426 54 E HA -0.556 3.726 4.350 -0.112 0.000 0.291 54 E C 0.257 176.820 176.600 -0.061 0.000 0.898 54 E CA 1.800 58.148 56.400 -0.088 0.000 0.970 54 E CB -1.771 27.886 29.700 -0.071 0.000 1.489 54 E HN 0.384 8.523 8.360 -0.127 0.145 0.461 55 K N -1.444 118.923 120.400 -0.055 0.000 2.167 55 K HA -0.121 4.175 4.320 -0.040 0.000 0.203 55 K C 0.603 177.164 176.600 -0.066 0.000 1.052 55 K CA 1.798 58.058 56.287 -0.045 0.000 0.956 55 K CB -0.161 32.321 32.500 -0.030 0.000 0.735 55 K HN 0.110 8.237 8.250 -0.055 0.090 0.451 56 K N -1.342 119.010 120.400 -0.080 0.000 2.308 56 K HA 0.061 4.279 4.320 -0.171 0.000 0.197 56 K C 1.509 177.923 176.600 -0.309 0.000 1.049 56 K CA 1.584 57.774 56.287 -0.161 0.000 0.991 56 K CB 0.390 32.856 32.500 -0.057 0.000 0.836 56 K HN -0.178 8.036 8.250 -0.061 0.000 0.500 57 K N 0.507 120.836 120.400 -0.119 0.000 2.097 57 K HA -0.283 4.185 4.320 0.248 0.000 0.206 57 K C 1.831 178.431 176.600 0.000 0.000 1.049 57 K CA 2.922 59.220 56.287 0.019 0.000 0.933 57 K CB -0.424 32.064 32.500 -0.021 0.000 0.717 57 K HN 0.020 8.219 8.250 -0.085 0.000 0.442 58 M N -2.240 117.338 119.600 -0.037 0.000 2.255 58 M HA -0.427 4.074 4.480 0.036 0.000 0.259 58 M C 1.624 177.921 176.300 -0.005 0.000 1.071 58 M CA 3.492 58.789 55.300 -0.004 0.000 1.074 58 M CB -0.162 32.426 32.600 -0.019 0.000 1.384 58 M HN -0.479 7.766 8.290 -0.058 0.011 0.415 59 K N -0.359 119.978 120.400 -0.106 0.000 2.044 59 K HA -0.266 4.035 4.320 -0.033 0.000 0.204 59 K C 2.331 178.944 176.600 0.022 0.000 1.049 59 K CA 2.885 59.107 56.287 -0.109 0.000 0.945 59 K CB -0.286 32.060 32.500 -0.256 0.000 0.724 59 K HN -0.563 7.409 8.250 -0.194 0.161 0.440 60 Y N -1.032 119.369 120.300 0.168 0.000 2.114 60 Y HA -0.320 4.356 4.550 0.211 0.000 0.284 60 Y C 2.741 178.785 175.900 0.239 0.000 1.143 60 Y CA 2.167 60.397 58.100 0.218 0.000 1.135 60 Y CB -0.506 38.121 38.460 0.279 0.000 0.980 60 Y HN -0.833 7.168 8.280 -0.342 0.074 0.499 61 I N -2.757 118.040 120.570 0.379 0.000 2.335 61 I HA -0.514 3.956 4.170 0.500 0.000 0.251 61 I C 1.781 178.113 176.117 0.359 0.000 1.129 61 I CA 3.267 64.805 61.300 0.397 0.000 1.402 61 I CB -0.945 37.224 38.000 0.281 0.000 1.069 61 I HN 0.919 9.208 8.210 0.325 0.116 0.424 62 Q N -2.231 117.700 119.800 0.218 0.000 2.369 62 Q HA -0.254 4.158 4.340 0.119 0.000 0.206 62 Q C 2.520 178.598 176.000 0.130 0.000 0.963 62 Q CA 3.127 59.012 55.803 0.137 0.000 0.894 62 Q CB -0.513 28.274 28.738 0.082 0.000 0.965 62 Q HN -0.397 7.876 8.270 0.189 0.110 0.475 63 D N -0.182 120.336 120.400 0.197 0.000 2.271 63 D HA -0.088 4.618 4.640 0.109 0.000 0.206 63 D C 1.790 178.197 176.300 0.178 0.000 0.967 63 D CA 2.933 57.036 54.000 0.173 0.000 0.867 63 D CB 0.719 41.653 40.800 0.223 0.000 0.960 63 D HN -0.127 8.197 8.370 0.260 0.201 0.509 64 F N 1.005 121.020 119.950 0.108 0.000 2.335 64 F HA 0.128 4.867 4.527 0.056 -0.179 0.296 64 F C 1.008 176.847 175.800 0.066 0.000 1.091 64 F CA 1.939 59.989 58.000 0.085 0.000 1.399 64 F CB 0.915 39.987 39.000 0.120 0.000 1.067 64 F HN -0.204 8.250 8.300 0.439 0.110 0.520 65 Q N -1.990 117.600 119.800 -0.349 0.000 2.269 65 Q HA -0.230 3.610 4.340 -0.834 0.000 0.201 65 Q C 2.280 178.154 176.000 -0.210 0.000 0.946 65 Q CA 2.628 58.167 55.803 -0.441 0.000 0.877 65 Q CB -0.078 28.578 28.738 -0.137 0.000 0.963 65 Q HN 0.472 8.676 8.270 0.063 0.104 0.472 66 R N -1.024 119.418 120.500 -0.096 0.000 2.091 66 R HA -0.370 3.946 4.340 -0.041 0.000 0.238 66 R C 2.226 178.483 176.300 -0.071 0.000 1.136 66 R CA 3.845 59.914 56.100 -0.053 0.000 0.959 66 R CB 0.015 30.309 30.300 -0.010 0.000 0.856 66 R HN -0.483 7.759 8.270 -0.047 0.000 0.437 67 E N -2.439 117.697 120.200 -0.107 0.000 2.075 67 E HA -0.112 4.190 4.350 -0.081 0.000 0.190 67 E C 1.634 178.176 176.600 -0.097 0.000 0.969 67 E CA 2.139 58.466 56.400 -0.121 0.000 0.815 67 E CB -0.388 29.198 29.700 -0.189 0.000 0.776 67 E HN -0.634 7.656 8.360 -0.116 0.000 0.457 68 K N 0.156 120.447 120.400 -0.182 0.000 2.286 68 K HA -0.427 3.897 4.320 0.007 0.000 0.203 68 K C 2.379 178.939 176.600 -0.066 0.000 1.045 68 K CA 3.269 59.473 56.287 -0.138 0.000 0.935 68 K CB -0.343 31.915 32.500 -0.403 0.000 0.737 68 K HN -0.508 7.578 8.250 -0.273 0.000 0.460 69 Q N -1.057 118.690 119.800 -0.089 0.000 2.062 69 Q HA -0.217 4.093 4.340 -0.049 0.000 0.196 69 Q C 1.662 177.659 176.000 -0.005 0.000 0.967 69 Q CA 3.396 59.170 55.803 -0.048 0.000 0.832 69 Q CB 0.041 28.746 28.738 -0.055 0.000 0.899 69 Q HN -0.303 7.844 8.270 -0.127 0.047 0.442 70 E N -0.515 119.696 120.200 0.017 0.000 2.216 70 E HA -0.264 4.095 4.350 0.016 0.000 0.192 70 E C 2.492 179.158 176.600 0.111 0.000 0.988 70 E CA 2.336 58.763 56.400 0.044 0.000 0.834 70 E CB 0.148 29.873 29.700 0.042 0.000 0.772 70 E HN -0.818 7.542 8.360 -0.001 0.000 0.479 71 F N 0.120 120.021 119.950 -0.081 0.000 2.053 71 F HA -0.253 4.222 4.527 -0.086 0.000 0.292 71 F C 1.443 177.181 175.800 -0.103 0.000 1.125 71 F CA 2.910 60.858 58.000 -0.087 0.000 1.193 71 F CB 0.367 39.322 39.000 -0.075 0.000 0.996 71 F HN 0.663 8.955 8.300 0.208 0.133 0.470 72 E N -2.633 117.593 120.200 0.042 0.000 2.267 72 E HA -0.476 3.794 4.350 -0.133 0.000 0.197 72 E C 2.547 179.080 176.600 -0.111 0.000 0.998 72 E CA 2.651 59.008 56.400 -0.070 0.000 0.830 72 E CB -0.485 29.199 29.700 -0.027 0.000 0.751 72 E HN -0.430 8.018 8.360 0.146 0.000 0.491 73 R N -0.275 120.180 120.500 -0.075 0.000 2.122 73 R HA -0.325 3.973 4.340 -0.071 0.000 0.236 73 R C 1.619 177.855 176.300 -0.107 0.000 1.129 73 R CA 3.184 59.239 56.100 -0.076 0.000 0.925 73 R CB -0.210 30.062 30.300 -0.045 0.000 0.850 73 R HN -0.474 7.635 8.270 -0.033 0.141 0.431 74 N N -2.811 115.806 118.700 -0.138 0.000 2.414 74 N HA 0.018 4.683 4.740 -0.126 0.000 0.177 74 N C 2.209 177.559 175.510 -0.266 0.000 1.062 74 N CA 0.906 53.859 53.050 -0.163 0.000 0.890 74 N CB 0.541 38.946 38.487 -0.138 0.000 1.070 74 N HN -0.535 7.764 8.380 -0.135 0.000 0.454 75 L N 1.743 122.732 121.223 -0.390 0.000 2.056 75 L HA -0.196 3.721 4.340 -0.705 0.000 0.207 75 L C 0.756 177.219 176.870 -0.677 0.000 1.078 75 L CA 3.160 57.603 54.840 -0.662 0.000 0.749 75 L CB 0.017 41.554 42.059 -0.869 0.000 0.901 75 L HN 0.372 8.396 8.230 -0.343 0.000 0.433 76 A N -2.817 119.828 122.820 -0.292 0.000 2.125 76 A HA -0.267 4.214 4.320 0.267 0.000 0.219 76 A C 1.380 179.032 177.584 0.113 0.000 1.156 76 A CA 2.184 54.220 52.037 -0.002 0.000 0.671 76 A CB -0.797 18.147 19.000 -0.094 0.000 0.794 76 A HN -0.209 7.658 8.150 -0.256 0.129 0.459 77 R N -0.512 119.970 120.500 -0.029 0.000 2.170 77 R HA -0.295 4.046 4.340 0.002 0.000 0.242 77 R C 1.912 178.299 176.300 0.146 0.000 1.145 77 R CA 2.977 59.085 56.100 0.014 0.000 0.984 77 R CB -0.398 29.871 30.300 -0.052 0.000 0.869 77 R HN -0.550 7.453 8.270 -0.147 0.179 0.455 78 F N -3.800 116.085 119.950 -0.108 0.000 2.811 78 F HA 0.229 4.707 4.527 -0.083 0.000 0.301 78 F C 0.077 175.829 175.800 -0.081 0.000 1.151 78 F CA -2.824 55.117 58.000 -0.098 0.000 1.412 78 F CB -1.772 37.150 39.000 -0.129 0.000 1.113 78 F HN -0.598 7.844 8.300 0.305 0.041 0.579 79 R N 0.010 120.604 120.500 0.157 0.000 2.339 79 R HA -0.221 3.922 4.340 -0.330 0.000 0.199 79 R C 0.724 176.978 176.300 -0.077 0.000 1.018 79 R CA 1.248 57.288 56.100 -0.099 0.000 1.036 79 R CB -1.254 29.028 30.300 -0.031 0.000 0.899 79 R HN 0.299 8.569 8.270 0.352 0.211 0.473 80 E N -1.684 118.503 120.200 -0.022 0.000 2.233 80 E HA -0.313 4.041 4.350 0.008 0.000 0.199 80 E C 0.117 176.714 176.600 -0.005 0.000 1.004 80 E CA 2.009 58.408 56.400 -0.002 0.000 0.819 80 E CB -0.154 29.556 29.700 0.017 0.000 0.738 80 E HN -0.518 7.773 8.360 0.020 0.081 0.478 81 D N -0.874 119.494 120.400 -0.053 0.000 2.422 81 D HA -0.178 4.460 4.640 -0.003 0.000 0.283 81 D C -0.288 176.005 176.300 -0.011 0.000 1.428 81 D CA 1.435 55.411 54.000 -0.040 0.000 1.117 81 D CB -0.621 40.115 40.800 -0.106 0.000 1.120 81 D HN -0.666 7.608 8.370 -0.095 0.039 0.543 82 H N 4.266 123.321 119.070 -0.026 0.000 2.270 82 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 82 H C -1.182 174.139 175.328 -0.012 0.000 1.077 82 H CA 2.623 58.665 56.048 -0.010 0.000 1.294 82 H CB -0.490 29.269 29.762 -0.004 0.000 1.371 82 H HN -0.258 8.116 8.280 0.157 0.000 0.491 83 P HA -0.083 4.403 4.420 0.109 0.000 0.259 83 P C -0.984 176.336 177.300 0.034 0.000 1.211 83 P CA 0.636 63.787 63.100 0.086 0.000 0.810 83 P CB -0.497 31.232 31.700 0.048 0.000 0.815 84 D N 2.271 122.687 120.400 0.028 0.000 2.411 84 D HA 0.189 4.827 4.640 -0.003 0.000 0.239 84 D C -1.069 175.235 176.300 0.007 0.000 1.307 84 D CA -0.323 53.679 54.000 0.002 0.000 0.930 84 D CB 1.421 42.210 40.800 -0.019 0.000 1.395 84 D HN 0.103 8.503 8.370 0.049 0.000 0.536 85 L N 2.489 123.717 121.223 0.008 0.000 2.410 85 L HA 0.079 4.426 4.340 0.010 0.000 0.273 85 L C 0.490 177.362 176.870 0.003 0.000 1.152 85 L CA 0.295 55.140 54.840 0.008 0.000 0.855 85 L CB 0.985 43.049 42.059 0.008 0.000 1.129 85 L HN -0.132 8.103 8.230 0.007 0.000 0.463 86 I N 2.821 123.392 120.570 0.002 0.000 3.027 86 I HA -0.267 3.902 4.170 -0.002 0.000 0.126 86 I C -1.581 174.536 176.117 0.001 0.000 0.916 86 I CA 0.601 61.902 61.300 0.000 0.000 2.774 86 I CB 0.485 38.485 38.000 0.001 0.000 0.809 86 I HN 0.336 8.548 8.210 0.003 0.000 0.349 87 Q N 8.707 128.507 119.800 -0.000 0.000 2.472 87 Q HA -0.035 4.308 4.340 0.005 0.000 0.227 87 Q C -1.377 174.627 176.000 0.007 0.000 1.156 87 Q CA -0.077 55.728 55.803 0.004 0.000 0.924 87 Q CB -0.707 28.034 28.738 0.005 0.000 1.354 87 Q HN 0.341 8.609 8.270 -0.003 0.000 0.525 88 N N 0.581 119.286 118.700 0.008 0.000 3.570 88 N HA 0.004 4.751 4.740 0.011 0.000 0.193 88 N C -1.031 174.484 175.510 0.008 0.000 1.465 88 N CA 0.244 53.299 53.050 0.008 0.000 0.791 88 N CB 0.233 38.723 38.487 0.004 0.000 1.677 88 N HN -0.488 7.897 8.380 0.008 0.000 0.678 89 A N 1.043 123.870 122.820 0.011 0.000 3.264 89 A HA 0.228 4.554 4.320 0.009 0.000 0.299 89 A C -0.231 177.359 177.584 0.011 0.000 1.272 89 A CA -0.365 51.679 52.037 0.011 0.000 1.030 89 A CB -0.570 18.438 19.000 0.014 0.000 1.102 89 A HN 0.019 8.178 8.150 0.014 0.000 0.615 90 K N -1.125 119.281 120.400 0.009 0.000 2.814 90 K HA 0.026 4.352 4.320 0.009 0.000 0.213 90 K C -1.108 175.496 176.600 0.007 0.000 1.113 90 K CA -0.483 55.809 56.287 0.008 0.000 1.145 90 K CB -0.115 32.390 32.500 0.009 0.000 0.948 90 K HN -0.203 7.983 8.250 0.008 0.069 0.464 91 K N 0.000 120.404 120.400 0.006 0.000 2.780 91 K HA 0.000 4.323 4.320 0.005 0.000 0.191 91 K CA 0.000 56.290 56.287 0.005 0.000 0.838 91 K CB 0.000 32.503 32.500 0.005 0.000 1.064 91 K HN 0.000 8.172 8.250 0.007 0.082 0.543