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 2kpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLYVLIISN DKKLIEEARK MAEKANLELR TVKTEDELKK YLEEFRKESQ DATA SEQUENCE NIKVLILVSN DEELDKAKEL AQKMEIDVRT RKVTSPDEAK RWIKEFSEEG DATA SEQUENCE GSLEHHHHHH 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 4.433 4.480 -0.078 0.000 0.227 1 M C 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.096 0.000 1.302 2 L N 3.454 124.663 121.223 -0.023 0.000 2.307 2 L HA 0.271 4.599 4.340 -0.019 0.000 0.282 2 L C -1.526 175.384 176.870 0.067 0.000 1.051 2 L CA -0.531 54.337 54.840 0.047 0.000 0.804 2 L CB 1.174 43.370 42.059 0.228 0.000 1.197 2 L HN 0.756 8.879 8.230 0.001 0.107 0.431 3 L N 1.098 122.309 121.223 -0.019 0.000 2.372 3 L HA 0.622 5.294 4.340 0.224 -0.197 0.273 3 L C -1.448 175.415 176.870 -0.011 0.000 0.989 3 L CA -0.800 54.087 54.840 0.078 0.000 0.841 3 L CB 1.512 43.544 42.059 -0.045 0.000 1.225 3 L HN 0.504 8.659 8.230 -0.125 0.000 0.414 4 Y N 2.159 122.482 120.300 0.040 0.000 2.468 4 Y HA 0.619 5.343 4.550 -0.003 -0.176 0.342 4 Y C -0.815 175.030 175.900 -0.093 0.000 1.021 4 Y CA -1.953 56.098 58.100 -0.083 0.000 1.079 4 Y CB 3.994 42.218 38.460 -0.393 0.000 1.226 4 Y HN 0.643 9.115 8.280 0.321 0.000 0.460 5 V N 0.427 120.388 119.914 0.079 0.000 2.531 5 V HA 0.569 4.804 4.120 -0.133 -0.195 0.301 5 V C -1.496 174.614 176.094 0.027 0.000 1.034 5 V CA -1.265 61.022 62.300 -0.022 0.000 0.865 5 V CB 2.535 34.346 31.823 -0.021 0.000 0.995 5 V HN 0.714 8.970 8.190 0.111 0.000 0.424 6 L N 6.839 128.074 121.223 0.020 0.000 2.287 6 L HA 0.672 5.214 4.340 0.046 -0.175 0.287 6 L C -1.381 175.507 176.870 0.030 0.000 1.022 6 L CA -1.332 53.544 54.840 0.061 0.000 0.814 6 L CB 1.603 43.750 42.059 0.147 0.000 1.217 6 L HN 0.960 9.063 8.230 -0.031 0.109 0.420 7 I N 4.493 125.085 120.570 0.037 0.000 2.377 7 I HA 0.542 4.854 4.170 0.015 -0.133 0.293 7 I C -2.231 173.914 176.117 0.046 0.000 0.987 7 I CA -2.019 59.300 61.300 0.030 0.000 1.185 7 I CB 3.210 41.227 38.000 0.027 0.000 1.341 7 I HN 0.276 8.509 8.210 0.039 0.000 0.455 8 I N 8.834 129.423 120.570 0.032 0.000 2.437 8 I HA 0.437 4.633 4.170 0.043 0.000 0.279 8 I C -1.790 174.341 176.117 0.023 0.000 1.028 8 I CA -0.987 60.332 61.300 0.032 0.000 1.142 8 I CB 0.858 38.872 38.000 0.022 0.000 1.266 8 I HN 0.812 9.034 8.210 0.019 0.000 0.461 9 S N 6.091 121.807 115.700 0.026 0.000 2.567 9 S HA 0.210 4.691 4.470 0.019 0.000 0.270 9 S C -1.266 173.347 174.600 0.021 0.000 1.152 9 S CA -1.151 57.062 58.200 0.022 0.000 0.835 9 S CB 1.599 64.814 63.200 0.025 0.000 1.115 9 S HN 0.363 8.691 8.310 0.031 0.000 0.459 10 N N 1.090 119.801 118.700 0.018 0.000 2.356 10 N HA 0.081 4.831 4.740 0.017 0.000 0.178 10 N C -0.555 174.965 175.510 0.016 0.000 1.075 10 N CA 0.069 53.129 53.050 0.016 0.000 0.889 10 N CB 0.732 39.227 38.487 0.013 0.000 0.999 10 N HN 0.400 8.790 8.380 0.017 0.000 0.464 11 D N 2.015 122.426 120.400 0.018 0.000 2.336 11 D HA 0.035 4.684 4.640 0.015 0.000 0.249 11 D C 0.377 176.688 176.300 0.018 0.000 1.213 11 D CA 0.050 54.060 54.000 0.017 0.000 0.870 11 D CB 0.964 41.775 40.800 0.018 0.000 1.076 11 D HN -0.556 7.826 8.370 0.019 0.000 0.483 12 K N 5.866 126.276 120.400 0.016 0.000 2.147 12 K HA -0.278 4.053 4.320 0.018 0.000 0.205 12 K C 1.838 178.448 176.600 0.016 0.000 1.049 12 K CA 2.207 58.504 56.287 0.016 0.000 0.936 12 K CB -0.368 32.141 32.500 0.014 0.000 0.722 12 K HN 0.469 8.727 8.250 0.015 0.000 0.446 13 K N -0.570 119.839 120.400 0.015 0.000 2.062 13 K HA -0.174 4.154 4.320 0.014 0.000 0.205 13 K C 1.911 178.523 176.600 0.019 0.000 1.051 13 K CA 1.774 58.071 56.287 0.015 0.000 0.941 13 K CB -0.697 31.811 32.500 0.013 0.000 0.719 13 K HN -0.610 7.729 8.250 0.015 -0.080 0.440 14 L N 0.210 121.446 121.223 0.021 0.000 2.081 14 L HA -0.349 4.007 4.340 0.027 0.000 0.212 14 L C 1.928 178.815 176.870 0.028 0.000 1.080 14 L CA 3.201 58.057 54.840 0.027 0.000 0.754 14 L CB -0.096 41.980 42.059 0.029 0.000 0.893 14 L HN -0.074 8.506 8.230 0.020 -0.338 0.433 15 I N -2.473 118.113 120.570 0.025 0.000 2.286 15 I HA -0.623 3.564 4.170 0.028 0.000 0.248 15 I C 1.930 178.061 176.117 0.022 0.000 1.115 15 I CA 4.034 65.349 61.300 0.025 0.000 1.392 15 I CB -0.488 37.526 38.000 0.023 0.000 1.065 15 I HN -0.519 7.700 8.210 0.023 0.005 0.418 16 E N 0.392 120.603 120.200 0.019 0.000 2.028 16 E HA -0.385 3.974 4.350 0.015 0.000 0.191 16 E C 2.548 179.159 176.600 0.018 0.000 0.988 16 E CA 3.594 60.004 56.400 0.016 0.000 0.799 16 E CB -0.338 29.370 29.700 0.013 0.000 0.755 16 E HN -0.503 7.766 8.360 0.019 0.102 0.447 17 E N -0.808 119.404 120.200 0.020 0.000 2.118 17 E HA -0.304 4.057 4.350 0.017 0.000 0.195 17 E C 2.350 178.967 176.600 0.028 0.000 0.992 17 E CA 2.788 59.201 56.400 0.021 0.000 0.804 17 E CB -0.775 28.937 29.700 0.021 0.000 0.741 17 E HN 0.101 8.473 8.360 0.020 0.000 0.458 18 A N -0.202 122.638 122.820 0.033 0.000 1.877 18 A HA -0.342 4.008 4.320 0.050 0.000 0.216 18 A C 1.906 179.512 177.584 0.035 0.000 1.186 18 A CA 3.179 55.240 52.037 0.041 0.000 0.620 18 A CB -0.511 18.515 19.000 0.042 0.000 0.822 18 A HN -0.062 8.101 8.150 0.032 0.005 0.443 19 R N -1.912 118.603 120.500 0.026 0.000 2.081 19 R HA -0.400 3.952 4.340 0.021 0.000 0.235 19 R C 2.527 178.839 176.300 0.020 0.000 1.131 19 R CA 3.573 59.685 56.100 0.020 0.000 0.960 19 R CB -0.191 30.118 30.300 0.014 0.000 0.856 19 R HN -0.069 8.151 8.270 0.024 0.065 0.436 20 K N -0.451 119.960 120.400 0.019 0.000 2.059 20 K HA -0.392 3.934 4.320 0.011 0.000 0.212 20 K C 2.827 179.439 176.600 0.020 0.000 1.050 20 K CA 3.300 59.596 56.287 0.015 0.000 0.927 20 K CB -0.333 32.175 32.500 0.013 0.000 0.714 20 K HN 0.287 8.442 8.250 0.019 0.106 0.447 21 M N -2.016 117.601 119.600 0.028 0.000 2.099 21 M HA -0.241 4.257 4.480 0.029 0.000 0.262 21 M C 2.161 178.489 176.300 0.046 0.000 1.067 21 M CA 1.926 57.248 55.300 0.037 0.000 1.124 21 M CB -1.038 31.590 32.600 0.047 0.000 1.353 21 M HN -0.758 7.550 8.290 0.029 0.000 0.410 22 A N -0.070 122.779 122.820 0.048 0.000 1.908 22 A HA -0.399 3.963 4.320 0.070 0.000 0.218 22 A C 2.048 179.654 177.584 0.036 0.000 1.181 22 A CA 3.374 55.441 52.037 0.050 0.000 0.627 22 A CB -0.890 18.133 19.000 0.038 0.000 0.818 22 A HN -0.195 7.981 8.150 0.044 0.000 0.445 23 E N -2.327 117.887 120.200 0.023 0.000 2.077 23 E HA -0.287 4.069 4.350 0.011 0.000 0.193 23 E C 2.841 179.450 176.600 0.014 0.000 0.989 23 E CA 2.082 58.490 56.400 0.014 0.000 0.800 23 E CB -0.517 29.186 29.700 0.005 0.000 0.746 23 E HN 0.327 8.592 8.360 0.022 0.108 0.452 24 K N -1.529 118.881 120.400 0.016 0.000 2.057 24 K HA -0.222 4.094 4.320 -0.006 0.000 0.207 24 K C 1.284 177.904 176.600 0.033 0.000 1.049 24 K CA 2.198 58.492 56.287 0.011 0.000 0.931 24 K CB -0.304 32.203 32.500 0.013 0.000 0.714 24 K HN -0.351 7.910 8.250 0.018 0.000 0.440 25 A N -5.628 117.228 122.820 0.061 0.000 2.169 25 A HA -0.026 4.370 4.320 0.127 0.000 0.212 25 A C -0.792 176.887 177.584 0.158 0.000 1.153 25 A CA 0.256 52.355 52.037 0.104 0.000 0.756 25 A CB 0.667 19.715 19.000 0.079 0.000 0.813 25 A HN -0.386 7.721 8.150 0.052 0.074 0.471 26 N N -5.807 112.957 118.700 0.108 0.000 2.776 26 N HA -0.380 4.398 4.740 0.062 0.000 0.249 26 N C -1.441 174.116 175.510 0.079 0.000 1.111 26 N CA 0.500 53.617 53.050 0.112 0.000 0.711 26 N CB -1.690 36.929 38.487 0.220 0.000 1.065 26 N HN -0.190 8.045 8.380 0.067 0.185 0.556 27 L N -2.041 119.208 121.223 0.043 0.000 2.399 27 L HA 0.102 4.430 4.340 -0.020 0.000 0.266 27 L C 0.036 176.864 176.870 -0.069 0.000 1.114 27 L CA -0.296 54.544 54.840 0.000 0.000 0.804 27 L CB 0.989 43.086 42.059 0.064 0.000 1.146 27 L HN 0.022 8.160 8.230 0.053 0.124 0.451 28 E N 1.272 121.355 120.200 -0.196 0.000 1.996 28 E HA 0.092 4.340 4.350 -0.171 0.000 0.280 28 E C -1.533 175.019 176.600 -0.080 0.000 1.092 28 E CA -0.644 55.610 56.400 -0.242 0.000 0.862 28 E CB 0.226 29.567 29.700 -0.598 0.000 1.066 28 E HN -0.132 8.068 8.360 -0.266 0.000 0.396 29 L N 5.740 126.945 121.223 -0.029 0.000 2.295 29 L HA 0.506 5.044 4.340 0.024 -0.183 0.285 29 L C -0.588 176.265 176.870 -0.027 0.000 1.035 29 L CA -1.058 53.782 54.840 -0.000 0.000 0.806 29 L CB 1.833 43.893 42.059 0.001 0.000 1.214 29 L HN 0.013 8.217 8.230 -0.043 0.000 0.426 30 R N 4.925 125.382 120.500 -0.071 0.000 2.637 30 R HA 0.495 4.722 4.340 -0.188 0.000 0.291 30 R C -1.271 174.949 176.300 -0.133 0.000 0.963 30 R CA -2.920 53.036 56.100 -0.241 0.000 0.901 30 R CB 3.069 32.932 30.300 -0.728 0.000 1.160 30 R HN 0.930 9.182 8.270 -0.029 0.000 0.457 31 T N 0.989 115.515 114.554 -0.047 0.000 2.727 31 T HA 0.120 4.501 4.350 0.053 0.000 0.298 31 T C -0.143 174.680 174.700 0.206 0.000 0.942 31 T CA -0.727 61.413 62.100 0.066 0.000 0.997 31 T CB 0.245 69.149 68.868 0.060 0.000 0.917 31 T HN 0.339 8.544 8.240 -0.059 0.000 0.487 32 V N 7.200 127.243 119.914 0.215 0.000 2.488 32 V HA 0.014 4.365 4.120 0.384 0.000 0.277 32 V C 0.288 176.448 176.094 0.110 0.000 1.046 32 V CA 0.202 62.647 62.300 0.243 0.000 0.986 32 V CB -0.019 31.919 31.823 0.192 0.000 0.989 32 V HN 0.309 8.585 8.190 0.143 0.000 0.475 33 K N 5.238 125.679 120.400 0.068 0.000 2.387 33 K HA 0.206 4.547 4.320 0.036 0.000 0.197 33 K C -0.479 176.121 176.600 0.000 0.000 1.127 33 K CA 1.074 57.379 56.287 0.030 0.000 0.950 33 K CB 1.421 33.937 32.500 0.027 0.000 1.017 33 K HN 0.510 8.794 8.250 0.056 0.000 0.519 34 T N -5.389 109.149 114.554 -0.027 0.000 2.812 34 T HA 0.178 4.513 4.350 -0.026 0.000 0.294 34 T C -0.201 174.464 174.700 -0.059 0.000 1.159 34 T CA -2.228 59.848 62.100 -0.041 0.000 1.008 34 T CB 3.262 72.100 68.868 -0.051 0.000 1.289 34 T HN -0.939 7.276 8.240 -0.041 0.000 0.514 35 E N 0.888 121.056 120.200 -0.053 0.000 2.118 35 E HA -0.367 3.953 4.350 -0.051 0.000 0.195 35 E C 1.814 178.358 176.600 -0.093 0.000 0.992 35 E CA 3.667 60.031 56.400 -0.059 0.000 0.804 35 E CB -0.244 29.429 29.700 -0.045 0.000 0.741 35 E HN 0.501 8.836 8.360 -0.042 0.000 0.458 36 D N -2.640 117.698 120.400 -0.104 0.000 2.117 36 D HA -0.245 4.320 4.640 -0.126 0.000 0.197 36 D C 2.313 178.474 176.300 -0.233 0.000 0.987 36 D CA 3.353 57.270 54.000 -0.138 0.000 0.829 36 D CB -0.190 40.541 40.800 -0.114 0.000 0.961 36 D HN 0.105 8.415 8.370 -0.084 0.009 0.460 37 E N 0.124 120.166 120.200 -0.263 0.000 2.038 37 E HA -0.360 3.602 4.350 -0.646 0.000 0.195 37 E C 2.520 178.734 176.600 -0.643 0.000 1.000 37 E CA 2.796 58.894 56.400 -0.504 0.000 0.803 37 E CB -0.252 29.271 29.700 -0.295 0.000 0.750 37 E HN -0.453 7.722 8.360 -0.179 0.078 0.448 38 L N -0.378 120.690 121.223 -0.258 0.000 1.990 38 L HA -0.342 4.019 4.340 0.035 0.000 0.213 38 L C 1.822 178.601 176.870 -0.151 0.000 1.072 38 L CA 3.094 57.873 54.840 -0.101 0.000 0.755 38 L CB -0.541 41.502 42.059 -0.028 0.000 0.889 38 L HN 0.037 8.166 8.230 -0.169 0.000 0.432 39 K N -1.377 118.923 120.400 -0.166 0.000 2.063 39 K HA -0.495 3.764 4.320 -0.102 0.000 0.208 39 K C 2.098 178.563 176.600 -0.225 0.000 1.048 39 K CA 3.762 59.959 56.287 -0.151 0.000 0.928 39 K CB -0.299 32.126 32.500 -0.124 0.000 0.713 39 K HN -0.056 8.103 8.250 -0.152 0.000 0.442 40 K N -0.460 119.735 120.400 -0.342 0.000 2.032 40 K HA -0.272 4.128 4.320 -0.255 -0.233 0.209 40 K C 2.979 179.347 176.600 -0.388 0.000 1.048 40 K CA 3.160 59.221 56.287 -0.376 0.000 0.927 40 K CB -0.188 32.021 32.500 -0.485 0.000 0.712 40 K HN 0.105 7.912 8.250 -0.380 0.215 0.441 41 Y N -2.036 118.045 120.300 -0.365 0.000 2.200 41 Y HA -0.292 3.822 4.550 -0.727 0.000 0.290 41 Y C 2.601 177.781 175.900 -1.201 0.000 1.137 41 Y CA 1.767 59.407 58.100 -0.766 0.000 1.163 41 Y CB -0.598 37.495 38.460 -0.611 0.000 0.988 41 Y HN -0.208 7.592 8.280 -0.800 0.000 0.518 42 L N -1.146 119.808 121.223 -0.448 0.000 2.017 42 L HA -0.541 3.796 4.340 -0.006 0.000 0.208 42 L C 2.196 178.972 176.870 -0.156 0.000 1.073 42 L CA 3.209 57.940 54.840 -0.181 0.000 0.745 42 L CB -0.679 41.374 42.059 -0.011 0.000 0.894 42 L HN -0.456 7.618 8.230 -0.260 0.000 0.432 43 E N -2.257 117.841 120.200 -0.171 0.000 2.118 43 E HA -0.389 3.921 4.350 -0.067 0.000 0.195 43 E C 1.672 178.202 176.600 -0.116 0.000 0.992 43 E CA 2.859 59.191 56.400 -0.114 0.000 0.804 43 E CB -0.348 29.284 29.700 -0.114 0.000 0.741 43 E HN 0.057 8.301 8.360 -0.192 0.000 0.458 44 E N -1.751 118.321 120.200 -0.213 0.000 2.072 44 E HA -0.192 4.107 4.350 -0.084 0.000 0.190 44 E C 2.594 179.154 176.600 -0.066 0.000 0.982 44 E CA 2.423 58.722 56.400 -0.168 0.000 0.803 44 E CB 0.233 29.793 29.700 -0.233 0.000 0.755 44 E HN -0.678 7.404 8.360 -0.307 0.095 0.453 45 F N -1.697 118.192 119.950 -0.101 0.000 2.333 45 F HA -0.164 4.226 4.527 -0.228 0.000 0.300 45 F C 1.343 177.099 175.800 -0.072 0.000 1.083 45 F CA 1.060 58.972 58.000 -0.147 0.000 1.395 45 F CB -0.838 38.071 39.000 -0.151 0.000 1.056 45 F HN 0.116 7.933 8.300 -0.492 0.188 0.529 46 R N -3.768 116.797 120.500 0.108 0.000 2.241 46 R HA -0.324 4.059 4.340 0.071 0.000 0.224 46 R C 2.216 178.547 176.300 0.050 0.000 1.101 46 R CA 1.643 57.780 56.100 0.062 0.000 0.995 46 R CB -0.576 29.739 30.300 0.026 0.000 0.870 46 R HN -0.392 7.777 8.270 0.059 0.137 0.463 47 K N -0.026 120.406 120.400 0.054 0.000 1.965 47 K HA -0.165 4.177 4.320 0.037 0.000 0.214 47 K C 1.428 178.061 176.600 0.056 0.000 1.042 47 K CA 2.784 59.101 56.287 0.050 0.000 0.950 47 K CB 0.097 32.629 32.500 0.054 0.000 0.733 47 K HN -0.284 7.838 8.250 0.059 0.163 0.441 48 E N -2.155 118.087 120.200 0.071 0.000 2.311 48 E HA 0.204 4.588 4.350 0.056 0.000 0.198 48 E C 0.277 176.909 176.600 0.053 0.000 1.115 48 E CA -1.016 55.424 56.400 0.066 0.000 1.140 48 E CB -1.325 28.432 29.700 0.095 0.000 1.204 48 E HN 0.222 8.632 8.360 0.084 0.000 0.446 49 S N -0.816 114.914 115.700 0.050 0.000 2.493 49 S HA -0.322 4.173 4.470 0.040 0.000 0.243 49 S C 1.427 176.046 174.600 0.031 0.000 0.991 49 S CA 2.484 60.709 58.200 0.042 0.000 0.957 49 S CB -0.044 63.183 63.200 0.045 0.000 0.756 49 S HN -0.286 7.948 8.310 0.054 0.108 0.521 50 Q N 1.295 121.112 119.800 0.029 0.000 2.061 50 Q HA -0.192 4.159 4.340 0.019 0.000 0.204 50 Q C 0.909 176.920 176.000 0.017 0.000 0.984 50 Q CA 2.297 58.113 55.803 0.021 0.000 0.846 50 Q CB -0.112 28.637 28.738 0.019 0.000 0.902 50 Q HN 0.377 8.594 8.270 0.033 0.072 0.421 51 N N -3.125 115.586 118.700 0.019 0.000 2.451 51 N HA 0.254 4.998 4.740 0.006 0.000 0.271 51 N C -2.514 173.008 175.510 0.020 0.000 1.410 51 N CA -0.293 52.764 53.050 0.010 0.000 0.884 51 N CB 1.851 40.335 38.487 -0.005 0.000 1.332 51 N HN -0.400 7.996 8.380 0.027 0.000 0.498 52 I N 0.951 121.537 120.570 0.028 0.000 2.525 52 I HA 0.465 4.875 4.170 0.068 -0.199 0.301 52 I C -1.299 174.839 176.117 0.035 0.000 0.992 52 I CA -1.721 59.601 61.300 0.035 0.000 1.162 52 I CB 2.180 40.172 38.000 -0.013 0.000 1.332 52 I HN -0.825 7.399 8.210 0.024 0.000 0.458 53 K N 7.359 127.809 120.400 0.084 0.000 2.471 53 K HA 0.371 4.748 4.320 0.094 0.000 0.252 53 K C -1.681 175.047 176.600 0.214 0.000 0.938 53 K CA -1.368 55.015 56.287 0.159 0.000 0.796 53 K CB 3.067 35.706 32.500 0.230 0.000 1.161 53 K HN 0.530 8.850 8.250 0.116 0.000 0.425 54 V N 3.321 123.256 119.914 0.034 0.000 2.513 54 V HA 0.849 5.133 4.120 -0.099 -0.223 0.299 54 V C -1.629 174.275 176.094 -0.317 0.000 1.035 54 V CA -2.114 60.107 62.300 -0.131 0.000 0.889 54 V CB 2.398 34.115 31.823 -0.178 0.000 0.988 54 V HN 0.219 8.423 8.190 0.024 0.000 0.440 55 L N 7.924 128.799 121.223 -0.581 0.000 2.305 55 L HA 0.454 4.470 4.340 -0.541 0.000 0.284 55 L C -2.339 174.343 176.870 -0.313 0.000 1.013 55 L CA -1.188 53.259 54.840 -0.656 0.000 0.819 55 L CB 2.787 44.137 42.059 -1.183 0.000 1.227 55 L HN 0.829 8.763 8.230 -0.493 0.000 0.417 56 I N 6.656 127.088 120.570 -0.231 0.000 2.378 56 I HA 0.643 4.984 4.170 -0.086 -0.223 0.291 56 I C -1.707 174.316 176.117 -0.158 0.000 0.992 56 I CA -1.381 59.839 61.300 -0.133 0.000 1.154 56 I CB 2.424 40.377 38.000 -0.079 0.000 1.315 56 I HN 0.797 8.733 8.210 -0.261 0.117 0.448 57 L N 7.719 128.883 121.223 -0.098 0.000 2.298 57 L HA 0.714 5.150 4.340 -0.151 -0.186 0.284 57 L C -1.098 175.746 176.870 -0.044 0.000 1.013 57 L CA -1.739 53.051 54.840 -0.084 0.000 0.824 57 L CB 0.148 42.195 42.059 -0.021 0.000 1.221 57 L HN 0.865 9.059 8.230 -0.060 0.000 0.418 58 V N -1.315 118.565 119.914 -0.056 0.000 2.628 58 V HA 0.683 4.908 4.120 -0.014 -0.113 0.306 58 V C -0.743 175.343 176.094 -0.014 0.000 1.045 58 V CA -2.920 59.362 62.300 -0.030 0.000 0.905 58 V CB 2.791 34.590 31.823 -0.040 0.000 0.997 58 V HN 0.903 9.038 8.190 -0.092 0.000 0.436 59 S N 3.367 119.066 115.700 -0.000 0.000 2.414 59 S HA -0.078 4.643 4.470 0.015 -0.243 0.227 59 S C -0.380 174.222 174.600 0.004 0.000 1.022 59 S CA 1.532 59.737 58.200 0.008 0.000 0.958 59 S CB 0.824 64.031 63.200 0.012 0.000 0.797 59 S HN -0.075 8.236 8.310 0.001 0.000 0.493 60 N N -1.443 117.256 118.700 -0.002 0.000 2.328 60 N HA 0.203 4.943 4.740 0.000 0.000 0.299 60 N C -0.403 175.100 175.510 -0.011 0.000 1.179 60 N CA -0.541 52.507 53.050 -0.004 0.000 0.793 60 N CB 3.139 41.625 38.487 -0.002 0.000 1.366 60 N HN -0.506 7.871 8.380 -0.005 0.000 0.493 61 D N 2.855 123.249 120.400 -0.010 0.000 2.178 61 D HA -0.341 4.287 4.640 -0.021 0.000 0.201 61 D C 1.528 177.818 176.300 -0.016 0.000 0.980 61 D CA 4.579 58.570 54.000 -0.015 0.000 0.842 61 D CB 0.103 40.897 40.800 -0.010 0.000 0.948 61 D HN 0.593 8.959 8.370 -0.005 0.000 0.472 62 E N -0.063 120.130 120.200 -0.012 0.000 2.031 62 E HA -0.272 4.071 4.350 -0.013 0.000 0.193 62 E C 1.822 178.413 176.600 -0.015 0.000 0.994 62 E CA 3.424 59.816 56.400 -0.012 0.000 0.800 62 E CB -0.205 29.489 29.700 -0.010 0.000 0.752 62 E HN 0.278 8.620 8.360 -0.009 0.013 0.447 63 E N -1.632 118.559 120.200 -0.014 0.000 2.097 63 E HA -0.321 4.021 4.350 -0.013 0.000 0.196 63 E C 2.507 179.094 176.600 -0.022 0.000 1.000 63 E CA 2.861 59.252 56.400 -0.015 0.000 0.804 63 E CB -0.827 28.866 29.700 -0.011 0.000 0.740 63 E HN 0.273 8.626 8.360 -0.012 0.000 0.454 64 L N 0.035 121.240 121.223 -0.030 0.000 1.970 64 L HA -0.367 3.940 4.340 -0.054 0.000 0.212 64 L C 1.315 178.163 176.870 -0.036 0.000 1.071 64 L CA 3.642 58.456 54.840 -0.043 0.000 0.751 64 L CB -0.149 41.881 42.059 -0.048 0.000 0.889 64 L HN -0.220 7.910 8.230 -0.026 0.084 0.432 65 D N -2.246 118.137 120.400 -0.028 0.000 2.097 65 D HA -0.345 4.280 4.640 -0.026 0.000 0.195 65 D C 2.193 178.481 176.300 -0.020 0.000 0.989 65 D CA 3.472 57.458 54.000 -0.024 0.000 0.827 65 D CB 0.199 40.987 40.800 -0.019 0.000 0.966 65 D HN -0.269 8.086 8.370 -0.026 0.000 0.456 66 K N -1.407 118.982 120.400 -0.019 0.000 2.032 66 K HA -0.371 3.939 4.320 -0.017 0.000 0.209 66 K C 2.379 178.969 176.600 -0.016 0.000 1.048 66 K CA 2.561 58.838 56.287 -0.018 0.000 0.927 66 K CB -0.701 31.788 32.500 -0.018 0.000 0.712 66 K HN -0.021 8.217 8.250 -0.019 0.000 0.441 67 A N -0.680 122.131 122.820 -0.015 0.000 1.865 67 A HA -0.358 3.960 4.320 -0.003 0.000 0.217 67 A C 1.763 179.342 177.584 -0.008 0.000 1.191 67 A CA 3.480 55.512 52.037 -0.008 0.000 0.623 67 A CB -0.627 18.367 19.000 -0.010 0.000 0.826 67 A HN -0.182 7.957 8.150 -0.018 0.000 0.444 68 K N -3.510 116.880 120.400 -0.017 0.000 2.147 68 K HA -0.370 3.943 4.320 -0.012 0.000 0.205 68 K C 2.284 178.878 176.600 -0.010 0.000 1.049 68 K CA 2.927 59.204 56.287 -0.016 0.000 0.936 68 K CB -0.712 31.772 32.500 -0.026 0.000 0.722 68 K HN -0.626 7.610 8.250 -0.024 0.000 0.446 69 E N -0.095 120.098 120.200 -0.012 0.000 2.051 69 E HA -0.248 4.096 4.350 -0.009 0.000 0.192 69 E C 2.562 179.157 176.600 -0.008 0.000 0.991 69 E CA 2.304 58.698 56.400 -0.011 0.000 0.799 69 E CB -0.507 29.185 29.700 -0.013 0.000 0.748 69 E HN -0.113 8.221 8.360 -0.015 0.017 0.449 70 L N -1.329 119.888 121.223 -0.009 0.000 2.017 70 L HA -0.354 3.978 4.340 -0.013 0.000 0.208 70 L C 2.144 179.015 176.870 0.002 0.000 1.073 70 L CA 2.943 57.778 54.840 -0.009 0.000 0.745 70 L CB -0.541 41.509 42.059 -0.015 0.000 0.894 70 L HN -0.357 7.867 8.230 -0.011 0.000 0.432 71 A N -1.915 120.912 122.820 0.011 0.000 1.877 71 A HA -0.413 3.929 4.320 0.037 0.000 0.216 71 A C 2.375 179.969 177.584 0.016 0.000 1.186 71 A CA 3.068 55.120 52.037 0.024 0.000 0.620 71 A CB -0.934 18.084 19.000 0.029 0.000 0.822 71 A HN -0.332 7.823 8.150 0.008 0.000 0.443 72 Q N -1.615 118.189 119.800 0.007 0.000 2.061 72 Q HA -0.424 3.920 4.340 0.006 0.000 0.204 72 Q C 3.336 179.339 176.000 0.004 0.000 0.984 72 Q CA 3.154 58.959 55.803 0.004 0.000 0.846 72 Q CB -0.146 28.592 28.738 -0.001 0.000 0.902 72 Q HN 0.062 8.334 8.270 0.003 0.000 0.421 73 K N -0.267 120.134 120.400 0.001 0.000 2.097 73 K HA -0.248 4.071 4.320 -0.001 0.000 0.206 73 K C 1.679 178.280 176.600 0.002 0.000 1.049 73 K CA 2.534 58.821 56.287 -0.001 0.000 0.933 73 K CB 0.024 32.521 32.500 -0.005 0.000 0.717 73 K HN -0.596 7.653 8.250 -0.001 0.000 0.442 74 M N -3.385 116.218 119.600 0.005 0.000 2.453 74 M HA 0.119 4.602 4.480 0.005 0.000 0.239 74 M C -1.476 174.835 176.300 0.018 0.000 1.151 74 M CA -0.281 55.024 55.300 0.009 0.000 0.989 74 M CB 0.347 32.952 32.600 0.008 0.000 1.548 74 M HN -0.634 7.644 8.290 0.007 0.015 0.479 75 E N -4.228 115.982 120.200 0.017 0.000 2.389 75 E HA -0.443 3.916 4.350 0.016 0.000 0.243 75 E C -1.379 175.238 176.600 0.028 0.000 1.154 75 E CA 0.989 57.400 56.400 0.019 0.000 0.723 75 E CB -2.773 26.937 29.700 0.016 0.000 1.261 75 E HN -0.396 7.775 8.360 0.013 0.197 0.390 76 I N -0.967 119.624 120.570 0.036 0.000 2.404 76 I HA 0.056 4.255 4.170 0.048 0.000 0.293 76 I C -0.696 175.444 176.117 0.038 0.000 0.992 76 I CA -1.107 60.223 61.300 0.050 0.000 1.149 76 I CB 1.703 39.756 38.000 0.088 0.000 1.315 76 I HN -0.083 8.039 8.210 0.032 0.107 0.446 77 D N 9.384 129.802 120.400 0.031 0.000 2.359 77 D HA 0.136 4.788 4.640 0.021 0.000 0.250 77 D C -1.046 175.264 176.300 0.016 0.000 1.264 77 D CA 0.477 54.492 54.000 0.025 0.000 0.911 77 D CB -0.491 40.328 40.800 0.032 0.000 1.056 77 D HN 0.375 8.764 8.370 0.032 0.000 0.499 78 V N -1.978 117.939 119.914 0.004 0.000 2.680 78 V HA 0.752 5.033 4.120 -0.041 -0.185 0.309 78 V C -0.820 175.241 176.094 -0.056 0.000 1.052 78 V CA -3.157 59.128 62.300 -0.026 0.000 0.908 78 V CB 2.457 34.277 31.823 -0.005 0.000 1.001 78 V HN -0.454 7.739 8.190 0.006 0.000 0.431 79 R N 5.873 126.304 120.500 -0.114 0.000 2.369 79 R HA 0.345 4.622 4.340 -0.105 0.000 0.310 79 R C -0.491 175.681 176.300 -0.214 0.000 1.141 79 R CA -1.669 54.343 56.100 -0.147 0.000 1.116 79 R CB -0.195 30.015 30.300 -0.150 0.000 1.135 79 R HN 0.805 8.871 8.270 -0.155 0.111 0.529 80 T N 3.205 117.651 114.554 -0.180 0.000 2.752 80 T HA 0.080 4.442 4.350 -0.188 -0.125 0.295 80 T C 0.043 174.563 174.700 -0.300 0.000 0.923 80 T CA 0.275 62.258 62.100 -0.195 0.000 1.112 80 T CB 0.513 69.306 68.868 -0.124 0.000 0.884 80 T HN 0.215 8.373 8.240 -0.136 0.000 0.525 81 R N 6.030 126.297 120.500 -0.388 0.000 2.750 81 R HA 0.368 4.393 4.340 -0.524 0.000 0.281 81 R C -1.856 174.248 176.300 -0.326 0.000 0.972 81 R CA -2.389 53.371 56.100 -0.566 0.000 0.912 81 R CB 3.752 33.321 30.300 -1.218 0.000 1.187 81 R HN 0.785 8.859 8.270 -0.325 0.000 0.464 82 K N 3.318 123.589 120.400 -0.216 0.000 2.235 82 K HA 0.619 5.091 4.320 -0.074 -0.197 0.266 82 K C -0.897 175.714 176.600 0.019 0.000 0.980 82 K CA -0.904 55.338 56.287 -0.074 0.000 0.849 82 K CB 1.618 34.094 32.500 -0.040 0.000 1.098 82 K HN 0.321 8.430 8.250 -0.235 0.000 0.445 83 V N 1.254 121.193 119.914 0.041 0.000 2.808 83 V HA 0.491 4.688 4.120 0.129 0.000 0.308 83 V C -0.660 175.472 176.094 0.064 0.000 1.099 83 V CA -1.399 60.961 62.300 0.100 0.000 0.920 83 V CB 3.061 34.980 31.823 0.160 0.000 1.014 83 V HN 0.872 8.959 8.190 0.012 0.110 0.425 84 T N 1.356 115.947 114.554 0.062 0.000 3.000 84 T HA 0.069 4.441 4.350 0.037 0.000 0.248 84 T C 0.453 175.179 174.700 0.044 0.000 1.034 84 T CA -0.209 61.918 62.100 0.044 0.000 1.060 84 T CB 0.288 69.177 68.868 0.035 0.000 0.983 84 T HN 0.119 8.403 8.240 0.074 0.000 0.482 85 S N 2.407 118.139 115.700 0.052 0.000 2.508 85 S HA 0.311 4.801 4.470 0.034 0.000 0.284 85 S C -0.429 174.200 174.600 0.050 0.000 1.192 85 S CA -2.937 55.289 58.200 0.043 0.000 1.070 85 S CB 1.362 64.583 63.200 0.035 0.000 1.004 85 S HN -0.526 7.822 8.310 0.064 0.000 0.493 86 P HA -0.150 4.299 4.420 0.049 0.000 0.215 86 P C 0.836 178.158 177.300 0.036 0.000 1.153 86 P CA 2.378 65.502 63.100 0.040 0.000 0.853 86 P CB 0.136 31.852 31.700 0.027 0.000 0.788 87 D N -2.367 118.045 120.400 0.019 0.000 2.149 87 D HA -0.291 4.347 4.640 -0.003 0.000 0.198 87 D C 2.522 178.813 176.300 -0.016 0.000 0.990 87 D CA 3.976 57.975 54.000 -0.002 0.000 0.839 87 D CB -0.734 40.059 40.800 -0.012 0.000 0.948 87 D HN 0.490 8.870 8.370 0.018 0.000 0.460 88 E N -0.857 119.350 120.200 0.012 0.000 2.031 88 E HA -0.328 3.961 4.350 -0.102 0.000 0.193 88 E C 2.026 178.677 176.600 0.085 0.000 0.994 88 E CA 2.628 59.036 56.400 0.013 0.000 0.800 88 E CB -0.577 29.196 29.700 0.122 0.000 0.752 88 E HN -0.698 7.668 8.360 0.030 0.012 0.447 89 A N -0.845 122.090 122.820 0.193 0.000 1.940 89 A HA -0.323 4.288 4.320 0.484 0.000 0.219 89 A C 2.156 179.836 177.584 0.160 0.000 1.176 89 A CA 3.091 55.282 52.037 0.257 0.000 0.631 89 A CB -0.791 18.302 19.000 0.155 0.000 0.814 89 A HN -0.545 7.693 8.150 0.146 0.000 0.446 90 K N -1.897 118.545 120.400 0.069 0.000 2.103 90 K HA -0.396 3.957 4.320 0.055 0.000 0.207 90 K C 2.359 178.958 176.600 -0.001 0.000 1.048 90 K CA 3.587 59.894 56.287 0.034 0.000 0.930 90 K CB -0.280 32.226 32.500 0.009 0.000 0.716 90 K HN 0.006 8.283 8.250 0.057 0.008 0.444 91 R N 0.024 120.468 120.500 -0.094 0.000 2.070 91 R HA -0.344 3.909 4.340 -0.144 0.000 0.233 91 R C 1.464 177.671 176.300 -0.154 0.000 1.137 91 R CA 3.477 59.449 56.100 -0.213 0.000 0.945 91 R CB -0.119 29.913 30.300 -0.445 0.000 0.845 91 R HN -0.470 7.643 8.270 -0.105 0.094 0.430 92 W N -2.546 118.771 121.300 0.027 0.000 2.338 92 W HA -0.230 4.457 4.660 0.044 0.000 0.304 92 W C 2.851 179.413 176.519 0.073 0.000 1.212 92 W CA 2.650 60.015 57.345 0.034 0.000 1.264 92 W CB -0.136 29.323 29.460 -0.002 0.000 1.142 92 W HN -0.473 7.597 8.180 -0.184 0.000 0.512 93 I N -1.940 118.793 120.570 0.273 0.000 2.252 93 I HA -0.663 3.680 4.170 0.288 0.000 0.245 93 I C 1.762 178.000 176.117 0.202 0.000 1.102 93 I CA 3.920 65.359 61.300 0.232 0.000 1.385 93 I CB -0.407 37.685 38.000 0.153 0.000 1.064 93 I HN 0.198 8.557 8.210 0.249 0.000 0.414 94 K N 0.929 121.398 120.400 0.115 0.000 1.991 94 K HA -0.479 3.872 4.320 0.051 0.000 0.212 94 K C 1.840 178.479 176.600 0.065 0.000 1.049 94 K CA 3.853 60.175 56.287 0.058 0.000 0.932 94 K CB -0.256 32.246 32.500 0.002 0.000 0.717 94 K HN -0.204 8.030 8.250 0.091 0.070 0.441 95 E N -1.255 118.995 120.200 0.084 0.000 2.106 95 E HA -0.272 4.244 4.350 0.028 -0.149 0.192 95 E C 2.681 179.367 176.600 0.144 0.000 0.984 95 E CA 2.479 58.932 56.400 0.087 0.000 0.806 95 E CB -0.183 29.573 29.700 0.093 0.000 0.750 95 E HN -0.054 8.352 8.360 0.076 0.000 0.458 96 F N 0.429 120.424 119.950 0.075 0.000 2.216 96 F HA -0.223 4.340 4.527 0.060 0.000 0.300 96 F C 0.920 176.729 175.800 0.016 0.000 1.085 96 F CA 2.394 60.430 58.000 0.059 0.000 1.326 96 F CB 0.415 39.464 39.000 0.081 0.000 1.027 96 F HN -0.123 8.406 8.300 0.382 0.000 0.497 97 S N -1.508 114.183 115.700 -0.015 0.000 2.388 97 S HA -0.251 4.065 4.470 -0.256 0.000 0.223 97 S C 2.602 177.101 174.600 -0.169 0.000 1.034 97 S CA 2.905 61.030 58.200 -0.125 0.000 0.963 97 S CB 0.048 63.249 63.200 0.002 0.000 0.827 97 S HN -0.287 7.984 8.310 0.136 0.121 0.481 98 E N 0.854 120.982 120.200 -0.121 0.000 2.118 98 E HA -0.371 3.862 4.350 -0.196 0.000 0.195 98 E C 2.129 178.560 176.600 -0.282 0.000 0.992 98 E CA 2.671 58.965 56.400 -0.178 0.000 0.804 98 E CB -0.030 29.603 29.700 -0.111 0.000 0.741 98 E HN -0.036 8.289 8.360 -0.058 0.000 0.458 99 E N -4.267 115.814 120.200 -0.199 0.000 2.204 99 E HA -0.251 4.031 4.350 -0.113 0.000 0.194 99 E C 0.983 177.482 176.600 -0.169 0.000 0.989 99 E CA 0.812 57.120 56.400 -0.153 0.000 0.824 99 E CB 0.086 29.731 29.700 -0.091 0.000 0.756 99 E HN -0.853 7.403 8.360 -0.152 0.013 0.477 100 G N 0.053 108.705 108.800 -0.248 0.000 2.249 100 G HA2 -0.385 3.481 3.960 -0.226 0.000 0.273 100 G HA3 -0.385 3.512 3.960 -0.105 0.000 0.273 100 G C 0.627 175.430 174.900 -0.163 0.000 1.036 100 G CA 0.238 45.225 45.100 -0.188 0.000 0.824 100 G HN -0.185 7.777 8.290 -0.286 0.156 0.504 101 G N -1.983 106.666 108.800 -0.252 0.000 2.990 101 G HA2 -0.560 3.244 3.960 -0.262 0.000 0.225 101 G HA3 -0.560 3.303 3.960 -0.162 0.000 0.225 101 G C -1.348 173.496 174.900 -0.094 0.000 1.304 101 G CA 0.927 45.910 45.100 -0.195 0.000 0.816 101 G HN 0.243 8.304 8.290 -0.350 0.019 0.528 102 S N -1.109 114.555 115.700 -0.060 0.000 2.651 102 S HA 0.365 4.818 4.470 -0.029 0.000 0.279 102 S C -0.507 174.077 174.600 -0.028 0.000 1.148 102 S CA -1.480 56.697 58.200 -0.038 0.000 0.837 102 S CB 2.587 65.763 63.200 -0.040 0.000 1.138 102 S HN -0.579 7.603 8.310 -0.057 0.093 0.478 103 L N 0.196 121.392 121.223 -0.044 0.000 2.043 103 L HA -0.259 4.082 4.340 0.003 0.000 0.212 103 L C 1.073 177.792 176.870 -0.252 0.000 1.075 103 L CA 2.499 57.295 54.840 -0.072 0.000 0.752 103 L CB -0.124 41.893 42.059 -0.069 0.000 0.891 103 L HN 0.106 8.312 8.230 -0.039 0.000 0.432 104 E N -1.695 118.340 120.200 -0.274 0.000 2.346 104 E HA -0.056 3.955 4.350 -0.565 0.000 0.317 104 E C -1.110 175.071 176.600 -0.698 0.000 1.404 104 E CA -1.415 54.692 56.400 -0.489 0.000 1.534 104 E CB -2.128 27.386 29.700 -0.310 0.000 1.309 104 E HN 0.296 8.553 8.360 -0.172 0.000 0.499 105 H N 1.583 120.422 119.070 -0.384 0.000 3.086 105 H HA -0.087 4.315 4.556 -0.256 0.000 0.265 105 H C -0.215 174.882 175.328 -0.385 0.000 1.092 105 H CA -0.269 55.588 56.048 -0.318 0.000 1.487 105 H CB -0.690 28.949 29.762 -0.205 0.000 1.514 105 H HN -0.493 7.169 8.280 -0.906 0.074 0.497 106 H N 4.130 123.211 119.070 0.019 0.000 2.488 106 H HA 0.070 4.502 4.556 -0.206 0.000 0.347 106 H C 0.095 175.383 175.328 -0.066 0.000 1.174 106 H CA -0.788 55.225 56.048 -0.059 0.000 1.307 106 H CB 1.571 31.354 29.762 0.034 0.000 1.517 106 H HN 0.121 8.373 8.280 -0.047 0.000 0.554 107 H N 0.455 119.550 119.070 0.042 0.000 3.217 107 H HA -0.193 4.313 4.556 -0.084 0.000 0.272 107 H C -0.477 174.636 175.328 -0.359 0.000 0.929 107 H CA 1.290 57.270 56.048 -0.114 0.000 1.425 107 H CB -0.219 29.491 29.762 -0.087 0.000 1.505 107 H HN 0.052 8.163 8.280 -0.282 0.000 0.542 108 H N 4.397 123.387 119.070 -0.134 0.000 3.026 108 H HA 0.308 4.827 4.556 -0.060 0.000 0.352 108 H C -1.372 173.689 175.328 -0.446 0.000 1.090 108 H CA -0.140 55.802 56.048 -0.178 0.000 1.268 108 H CB 2.457 32.153 29.762 -0.111 0.000 1.816 108 H HN 0.141 8.292 8.280 -0.214 0.000 0.518 109 H N 1.256 120.411 119.070 0.142 0.000 2.934 109 H HA 0.317 4.933 4.556 0.100 0.000 0.340 109 H C -0.511 174.890 175.328 0.121 0.000 1.008 109 H CA 0.238 56.348 56.048 0.104 0.000 1.317 109 H CB 1.252 31.055 29.762 0.068 0.000 1.670 109 H HN 0.186 8.550 8.280 0.140 0.000 0.516 110 H N 0.000 119.144 119.070 0.123 0.000 2.539 110 H HA 0.000 4.599 4.556 0.072 0.000 0.296 110 H CA 0.000 56.085 56.048 0.061 0.000 1.023 110 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 110 H HN 0.000 8.445 8.280 0.275 0.000 0.496