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 2kw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTSTFDRVAT IIAETCDIPR ETITPESHAI DDLGIDSLDF LDIAFAIDKA DATA SEQUENCE FGIKLPLEKW TQEVNDGKAT TEQYFVLKNL AARIDELVAA KGALEHHHHH DATA SEQUENCE H 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 T N 4.277 118.841 114.554 0.016 0.000 2.771 2 T HA -0.033 4.538 4.350 0.027 -0.204 0.277 2 T C -0.581 174.147 174.700 0.046 0.000 0.919 2 T CA 0.284 62.396 62.100 0.021 0.000 1.163 2 T CB -0.040 68.824 68.868 -0.007 0.000 0.876 2 T HN 0.088 8.329 8.240 0.002 0.000 0.545 3 S N 6.218 121.968 115.700 0.083 0.000 2.707 3 S HA 0.133 4.666 4.470 0.104 0.000 0.276 3 S C 1.252 175.953 174.600 0.169 0.000 1.179 3 S CA -1.380 56.895 58.200 0.124 0.000 0.992 3 S CB 1.809 65.099 63.200 0.150 0.000 1.030 3 S HN -0.198 8.425 8.310 0.091 -0.258 0.554 4 T N 4.808 119.494 114.554 0.220 0.000 2.737 4 T HA -0.302 4.346 4.350 0.496 0.000 0.269 4 T C 1.197 176.092 174.700 0.326 0.000 1.040 4 T CA 4.087 66.385 62.100 0.329 0.000 1.142 4 T CB -0.010 68.989 68.868 0.217 0.000 0.861 4 T HN 0.666 9.016 8.240 0.184 0.000 0.456 5 F N 1.391 121.421 119.950 0.134 0.000 2.186 5 F HA -0.285 4.312 4.527 0.116 0.000 0.299 5 F C 0.554 176.416 175.800 0.104 0.000 1.090 5 F CA 2.980 61.044 58.000 0.107 0.000 1.307 5 F CB -0.124 38.916 39.000 0.067 0.000 1.019 5 F HN -0.617 7.874 8.300 0.350 0.020 0.489 6 D N -0.629 119.749 120.400 -0.036 0.000 2.123 6 D HA -0.310 4.199 4.640 -0.218 0.000 0.196 6 D C 2.439 178.641 176.300 -0.163 0.000 0.992 6 D CA 4.102 58.026 54.000 -0.128 0.000 0.833 6 D CB -0.606 40.188 40.800 -0.010 0.000 0.954 6 D HN -0.597 7.762 8.370 0.144 0.097 0.455 7 R N -1.578 118.878 120.500 -0.073 0.000 2.073 7 R HA -0.167 4.079 4.340 -0.156 0.000 0.229 7 R C 2.420 178.711 176.300 -0.014 0.000 1.120 7 R CA 2.149 58.187 56.100 -0.104 0.000 0.967 7 R CB -0.354 29.768 30.300 -0.297 0.000 0.862 7 R HN -0.823 7.454 8.270 0.011 0.000 0.436 8 V N 0.225 120.205 119.914 0.109 0.000 2.343 8 V HA -0.523 3.703 4.120 0.177 0.000 0.247 8 V C 1.672 177.701 176.094 -0.109 0.000 1.051 8 V CA 4.411 66.754 62.300 0.070 0.000 1.036 8 V CB -0.402 31.479 31.823 0.096 0.000 0.654 8 V HN -0.227 8.076 8.190 0.187 0.000 0.451 9 A N -1.657 120.951 122.820 -0.353 0.000 1.902 9 A HA -0.314 3.851 4.320 -0.258 0.000 0.217 9 A C 2.101 179.581 177.584 -0.172 0.000 1.181 9 A CA 3.575 55.392 52.037 -0.367 0.000 0.623 9 A CB -0.825 17.758 19.000 -0.696 0.000 0.818 9 A HN 0.306 8.153 8.150 -0.505 0.000 0.443 10 T N 0.984 115.446 114.554 -0.155 0.000 2.746 10 T HA -0.348 3.952 4.350 -0.082 0.000 0.267 10 T C 1.694 176.356 174.700 -0.065 0.000 1.039 10 T CA 4.785 66.828 62.100 -0.096 0.000 1.142 10 T CB -0.269 68.538 68.868 -0.102 0.000 0.866 10 T HN -0.774 7.350 8.240 -0.193 0.000 0.444 11 I N 1.660 122.198 120.570 -0.054 0.000 2.099 11 I HA -0.452 3.696 4.170 -0.036 0.000 0.239 11 I C 1.902 178.003 176.117 -0.026 0.000 1.066 11 I CA 3.185 64.466 61.300 -0.031 0.000 1.324 11 I CB -1.104 36.898 38.000 0.003 0.000 1.037 11 I HN -0.079 8.017 8.210 -0.059 0.079 0.401 12 I N -1.325 119.232 120.570 -0.022 0.000 2.361 12 I HA -0.444 3.725 4.170 -0.002 0.000 0.251 12 I C 2.418 178.543 176.117 0.012 0.000 1.133 12 I CA 3.828 65.129 61.300 0.003 0.000 1.413 12 I CB -0.682 37.340 38.000 0.036 0.000 1.073 12 I HN -0.177 8.016 8.210 -0.029 0.000 0.424 13 A N 0.907 123.723 122.820 -0.005 0.000 1.865 13 A HA -0.209 4.369 4.320 0.013 -0.250 0.217 13 A C 1.676 179.261 177.584 0.001 0.000 1.191 13 A CA 2.891 54.927 52.037 -0.001 0.000 0.623 13 A CB -0.486 18.503 19.000 -0.018 0.000 0.826 13 A HN -0.240 7.880 8.150 -0.024 0.016 0.444 14 E N -4.662 115.533 120.200 -0.008 0.000 2.230 14 E HA -0.247 4.102 4.350 -0.003 0.000 0.192 14 E C 2.336 178.937 176.600 0.003 0.000 0.987 14 E CA 1.730 58.126 56.400 -0.006 0.000 0.841 14 E CB 0.131 29.821 29.700 -0.016 0.000 0.783 14 E HN -0.469 7.880 8.360 -0.018 0.000 0.481 15 T N 1.030 115.587 114.554 0.004 0.000 2.706 15 T HA -0.201 4.157 4.350 0.013 0.000 0.255 15 T C 1.425 176.139 174.700 0.024 0.000 1.048 15 T CA 3.182 65.289 62.100 0.012 0.000 1.153 15 T CB 0.609 69.478 68.868 0.002 0.000 0.865 15 T HN 0.117 8.357 8.240 -0.001 0.000 0.414 16 C N -1.656 117.663 119.300 0.033 0.000 2.626 16 C HA 0.103 4.694 4.460 0.052 -0.100 0.266 16 C C -0.303 174.712 174.990 0.042 0.000 1.317 16 C CA -0.301 58.747 59.018 0.049 0.000 1.716 16 C CB 0.610 28.393 27.740 0.073 0.000 1.819 16 C HN -0.212 8.036 8.230 0.029 0.000 0.578 17 D N -4.421 115.997 120.400 0.030 0.000 3.076 17 D HA -0.368 4.361 4.640 0.019 -0.078 0.218 17 D C -1.113 175.204 176.300 0.029 0.000 1.156 17 D CA 1.628 55.643 54.000 0.025 0.000 0.921 17 D CB -2.137 38.677 40.800 0.024 0.000 1.113 17 D HN -0.249 8.060 8.370 0.025 0.075 0.418 18 I N 0.032 120.624 120.570 0.037 0.000 2.452 18 I HA 0.211 4.407 4.170 0.042 0.000 0.287 18 I C -1.155 174.982 176.117 0.033 0.000 1.079 18 I CA -2.461 58.864 61.300 0.043 0.000 1.387 18 I CB 0.639 38.675 38.000 0.060 0.000 1.404 18 I HN -0.657 7.517 8.210 0.039 0.059 0.522 19 P HA 0.033 4.463 4.420 0.017 0.000 0.269 19 P C -0.137 177.180 177.300 0.028 0.000 1.209 19 P CA -0.282 62.832 63.100 0.024 0.000 0.776 19 P CB 0.912 32.627 31.700 0.024 0.000 0.876 20 R N 1.623 122.133 120.500 0.018 0.000 2.139 20 R HA -0.329 4.018 4.340 0.013 0.000 0.243 20 R C 2.512 178.836 176.300 0.039 0.000 1.145 20 R CA 3.404 59.515 56.100 0.018 0.000 0.976 20 R CB -0.723 29.578 30.300 0.003 0.000 0.866 20 R HN 0.513 8.790 8.270 0.011 0.000 0.449 21 E N -3.562 116.660 120.200 0.036 0.000 2.118 21 E HA -0.250 4.126 4.350 0.045 0.000 0.195 21 E C 0.765 177.396 176.600 0.053 0.000 0.992 21 E CA 2.419 58.845 56.400 0.042 0.000 0.804 21 E CB -0.861 28.859 29.700 0.032 0.000 0.741 21 E HN 0.276 8.630 8.360 0.028 0.023 0.458 22 T N -5.518 109.069 114.554 0.054 0.000 3.100 22 T HA 0.028 4.413 4.350 0.058 0.000 0.253 22 T C 0.346 175.096 174.700 0.083 0.000 1.118 22 T CA -0.088 62.049 62.100 0.061 0.000 1.058 22 T CB 0.612 69.512 68.868 0.054 0.000 0.953 22 T HN -0.633 7.518 8.240 0.047 0.118 0.515 23 I N 3.436 124.063 120.570 0.095 0.000 2.365 23 I HA -0.025 4.231 4.170 0.145 0.000 0.291 23 I C -1.065 175.169 176.117 0.194 0.000 1.004 23 I CA 0.422 61.805 61.300 0.138 0.000 1.311 23 I CB 0.758 38.820 38.000 0.103 0.000 1.401 23 I HN -0.757 7.316 8.210 0.079 0.185 0.491 24 T N 2.730 117.426 114.554 0.237 0.000 2.900 24 T HA 0.489 4.995 4.350 0.259 0.000 0.303 24 T C -1.324 173.476 174.700 0.168 0.000 1.142 24 T CA -3.303 58.923 62.100 0.210 0.000 1.007 24 T CB 0.974 69.901 68.868 0.098 0.000 1.156 24 T HN -0.379 7.995 8.240 0.224 0.000 0.490 25 P HA -0.247 3.622 4.420 -0.918 0.000 0.216 25 P C 0.820 178.023 177.300 -0.161 0.000 1.153 25 P CA 2.390 65.177 63.100 -0.522 0.000 0.858 25 P CB 0.231 31.541 31.700 -0.651 0.000 0.789 26 E N -6.366 113.789 120.200 -0.075 0.000 2.489 26 E HA -0.069 4.263 4.350 -0.029 0.000 0.193 26 E C -0.242 176.388 176.600 0.050 0.000 1.057 26 E CA -0.332 56.057 56.400 -0.017 0.000 0.866 26 E CB -0.308 29.381 29.700 -0.019 0.000 0.916 26 E HN 0.218 8.512 8.360 -0.069 0.025 0.500 27 S N -0.396 115.354 115.700 0.083 0.000 2.549 27 S HA -0.136 4.407 4.470 0.122 0.000 0.283 27 S C -1.356 173.351 174.600 0.178 0.000 1.320 27 S CA 0.227 58.507 58.200 0.133 0.000 1.058 27 S CB 0.789 64.077 63.200 0.147 0.000 0.882 27 S HN -0.821 7.354 8.310 0.072 0.179 0.498 28 H N 7.402 126.529 119.070 0.095 0.000 2.489 28 H HA 0.075 4.717 4.556 0.144 0.000 0.322 28 H C -0.020 175.396 175.328 0.147 0.000 1.091 28 H CA -0.451 55.666 56.048 0.116 0.000 1.291 28 H CB 2.341 32.142 29.762 0.065 0.000 1.436 28 H HN 0.385 8.815 8.280 0.249 0.000 0.480 29 A N 8.829 131.775 122.820 0.210 0.000 1.869 29 A HA -0.310 4.190 4.320 0.300 0.000 0.218 29 A C 1.693 179.475 177.584 0.330 0.000 1.203 29 A CA 3.863 56.094 52.037 0.323 0.000 0.638 29 A CB -0.173 19.109 19.000 0.469 0.000 0.831 29 A HN 0.447 8.468 8.150 -0.001 0.128 0.450 30 I N -2.595 118.206 120.570 0.384 0.000 2.162 30 I HA -0.328 4.075 4.170 0.090 -0.178 0.238 30 I C 2.003 178.171 176.117 0.086 0.000 1.076 30 I CA 3.180 64.567 61.300 0.145 0.000 1.353 30 I CB 0.103 38.056 38.000 -0.078 0.000 1.063 30 I HN -0.737 7.765 8.210 0.487 0.000 0.408 31 D N -1.409 118.988 120.400 -0.004 0.000 2.078 31 D HA -0.290 4.247 4.640 -0.171 0.000 0.193 31 D C 1.221 177.513 176.300 -0.013 0.000 0.990 31 D CA 3.279 57.175 54.000 -0.174 0.000 0.827 31 D CB 0.254 40.769 40.800 -0.474 0.000 0.975 31 D HN -0.531 7.933 8.370 0.156 0.000 0.451 32 D N -1.403 119.047 120.400 0.083 0.000 2.255 32 D HA -0.060 4.609 4.640 0.049 0.000 0.224 32 D C 2.290 178.648 176.300 0.096 0.000 0.997 32 D CA 1.896 55.948 54.000 0.087 0.000 0.906 32 D CB 1.321 42.191 40.800 0.116 0.000 1.047 32 D HN -0.450 7.925 8.370 0.173 0.099 0.458 33 L N -1.956 119.349 121.223 0.137 0.000 2.191 33 L HA -0.159 4.246 4.340 0.107 0.000 0.212 33 L C 1.337 178.272 176.870 0.109 0.000 1.103 33 L CA 1.637 56.554 54.840 0.129 0.000 0.769 33 L CB 0.560 42.717 42.059 0.164 0.000 0.908 33 L HN -0.092 8.245 8.230 0.179 0.000 0.438 34 G N -2.398 106.466 108.800 0.107 0.000 2.248 34 G HA2 -0.417 3.739 3.960 0.059 0.000 0.263 34 G HA3 -0.417 3.581 3.960 0.063 0.000 0.263 34 G C -0.469 174.490 174.900 0.099 0.000 1.082 34 G CA 0.014 45.161 45.100 0.079 0.000 0.863 34 G HN -0.483 7.851 8.290 0.124 0.030 0.495 35 I N 0.510 121.167 120.570 0.144 0.000 2.371 35 I HA -0.118 4.151 4.170 0.166 0.000 0.290 35 I C -0.736 175.477 176.117 0.160 0.000 1.028 35 I CA 0.096 61.511 61.300 0.191 0.000 1.345 35 I CB 0.761 38.952 38.000 0.319 0.000 1.407 35 I HN -0.280 7.920 8.210 0.163 0.109 0.501 36 D N 6.491 126.979 120.400 0.146 0.000 2.312 36 D HA 0.071 4.748 4.640 0.063 0.000 0.248 36 D C 0.841 177.251 176.300 0.183 0.000 1.086 36 D CA -0.911 53.156 54.000 0.111 0.000 0.948 36 D CB 2.265 43.114 40.800 0.081 0.000 1.162 36 D HN 0.204 8.663 8.370 0.147 0.000 0.446 37 S N 1.944 117.729 115.700 0.143 0.000 2.392 37 S HA -0.285 4.365 4.470 0.300 0.000 0.232 37 S C 1.519 176.244 174.600 0.209 0.000 1.041 37 S CA 3.520 61.841 58.200 0.203 0.000 1.026 37 S CB 0.034 63.307 63.200 0.123 0.000 0.845 37 S HN 0.382 8.738 8.310 0.077 0.000 0.465 38 L N -1.343 119.962 121.223 0.136 0.000 2.109 38 L HA -0.248 4.141 4.340 0.082 0.000 0.207 38 L C 1.641 178.573 176.870 0.104 0.000 1.086 38 L CA 2.533 57.430 54.840 0.095 0.000 0.760 38 L CB -0.473 41.621 42.059 0.058 0.000 0.910 38 L HN -0.535 8.041 8.230 0.113 -0.278 0.437 39 D N -0.796 119.687 120.400 0.138 0.000 2.149 39 D HA -0.223 4.468 4.640 0.085 0.000 0.201 39 D C 1.921 178.319 176.300 0.164 0.000 0.972 39 D CA 2.494 56.574 54.000 0.133 0.000 0.835 39 D CB 0.120 41.005 40.800 0.141 0.000 0.966 39 D HN -0.820 7.640 8.370 0.150 0.000 0.476 40 F N 0.610 120.633 119.950 0.121 0.000 2.407 40 F HA -0.303 4.301 4.527 0.128 0.000 0.299 40 F C 1.279 177.131 175.800 0.085 0.000 1.097 40 F CA 2.940 61.024 58.000 0.141 0.000 1.422 40 F CB 0.312 39.477 39.000 0.274 0.000 1.067 40 F HN -0.272 8.180 8.300 0.392 0.083 0.539 41 L N -1.104 120.221 121.223 0.169 0.000 2.012 41 L HA -0.543 3.843 4.340 0.078 0.000 0.210 41 L C 1.690 178.564 176.870 0.006 0.000 1.073 41 L CA 3.715 58.592 54.840 0.061 0.000 0.748 41 L CB -0.869 41.205 42.059 0.026 0.000 0.891 41 L HN -0.263 8.068 8.230 0.211 0.025 0.431 42 D N -1.138 119.264 120.400 0.004 0.000 2.144 42 D HA -0.242 4.442 4.640 0.073 0.000 0.200 42 D C 2.483 178.782 176.300 -0.002 0.000 0.978 42 D CA 3.978 57.996 54.000 0.029 0.000 0.833 42 D CB -0.343 40.470 40.800 0.021 0.000 0.961 42 D HN -0.706 7.677 8.370 0.022 0.000 0.470 43 I N 0.210 120.697 120.570 -0.137 0.000 2.142 43 I HA -0.441 3.638 4.170 -0.151 0.000 0.240 43 I C 1.693 177.635 176.117 -0.292 0.000 1.078 43 I CA 3.888 65.025 61.300 -0.272 0.000 1.343 43 I CB 0.029 37.689 38.000 -0.567 0.000 1.046 43 I HN -0.576 7.460 8.210 -0.139 0.090 0.405 44 A N -0.819 121.766 122.820 -0.392 0.000 2.015 44 A HA -0.221 3.898 4.320 -0.336 0.000 0.219 44 A C 2.063 179.580 177.584 -0.111 0.000 1.163 44 A CA 2.906 54.765 52.037 -0.296 0.000 0.646 44 A CB -0.823 18.011 19.000 -0.278 0.000 0.806 44 A HN -0.022 7.851 8.150 -0.461 0.000 0.448 45 F N -0.309 119.537 119.950 -0.173 0.000 2.234 45 F HA -0.346 4.111 4.527 -0.116 0.000 0.296 45 F C 1.024 176.776 175.800 -0.079 0.000 1.089 45 F CA 2.663 60.595 58.000 -0.112 0.000 1.343 45 F CB 0.364 39.313 39.000 -0.085 0.000 1.040 45 F HN -0.360 7.970 8.300 0.084 0.020 0.498 46 A N 0.321 123.133 122.820 -0.014 0.000 1.929 46 A HA -0.269 3.985 4.320 -0.109 0.000 0.216 46 A C 2.075 179.628 177.584 -0.052 0.000 1.176 46 A CA 2.991 54.991 52.037 -0.061 0.000 0.628 46 A CB -0.822 18.171 19.000 -0.013 0.000 0.816 46 A HN -0.098 8.001 8.150 0.050 0.081 0.444 47 I N -1.765 118.799 120.570 -0.010 0.000 2.252 47 I HA -0.583 3.816 4.170 0.382 0.000 0.245 47 I C 1.344 177.518 176.117 0.095 0.000 1.102 47 I CA 4.442 65.828 61.300 0.142 0.000 1.385 47 I CB -0.374 37.623 38.000 -0.005 0.000 1.064 47 I HN 0.067 8.244 8.210 -0.055 0.000 0.414 48 D N 0.348 120.690 120.400 -0.095 0.000 2.133 48 D HA -0.354 4.322 4.640 -0.116 -0.106 0.195 48 D C 2.205 178.415 176.300 -0.150 0.000 0.997 48 D CA 3.715 57.623 54.000 -0.154 0.000 0.840 48 D CB 0.076 40.727 40.800 -0.248 0.000 0.947 48 D HN -0.287 8.002 8.370 -0.135 0.000 0.452 49 K N -2.584 117.680 120.400 -0.227 0.000 2.137 49 K HA -0.105 4.094 4.320 -0.202 0.000 0.202 49 K C 1.779 178.313 176.600 -0.110 0.000 1.052 49 K CA 1.864 58.024 56.287 -0.212 0.000 0.961 49 K CB 0.134 32.444 32.500 -0.316 0.000 0.741 49 K HN -0.639 7.432 8.250 -0.276 0.013 0.452 50 A N -0.983 121.794 122.820 -0.072 0.000 1.854 50 A HA -0.081 4.151 4.320 -0.146 0.000 0.214 50 A C 1.605 179.093 177.584 -0.160 0.000 1.192 50 A CA 2.475 54.433 52.037 -0.131 0.000 0.611 50 A CB -0.145 18.747 19.000 -0.180 0.000 0.832 50 A HN -0.261 7.778 8.150 -0.044 0.084 0.442 51 F N -3.785 116.121 119.950 -0.074 0.000 2.558 51 F HA -0.047 4.458 4.527 -0.036 0.000 0.298 51 F C 0.290 176.061 175.800 -0.049 0.000 1.119 51 F CA 1.356 59.327 58.000 -0.048 0.000 1.451 51 F CB 0.336 39.316 39.000 -0.033 0.000 1.091 51 F HN -0.418 8.088 8.300 0.344 0.000 0.563 52 G N -1.349 107.502 108.800 0.086 0.000 2.324 52 G HA2 -0.407 3.594 3.960 -0.019 0.000 0.292 52 G HA3 -0.407 3.561 3.960 0.013 0.000 0.292 52 G C -0.636 174.282 174.900 0.031 0.000 1.079 52 G CA 0.133 45.246 45.100 0.022 0.000 1.026 52 G HN -0.262 7.925 8.290 0.068 0.144 0.506 53 I N -7.675 112.908 120.570 0.022 0.000 3.042 53 I HA 0.431 4.602 4.170 0.002 0.000 0.310 53 I C -1.973 174.114 176.117 -0.051 0.000 1.117 53 I CA -3.093 58.206 61.300 -0.003 0.000 1.003 53 I CB 3.197 41.198 38.000 0.002 0.000 1.228 53 I HN -0.614 7.608 8.210 0.021 0.000 0.443 54 K N 4.073 124.442 120.400 -0.053 0.000 2.231 54 K HA 0.001 4.466 4.320 -0.094 -0.201 0.275 54 K C -0.712 175.811 176.600 -0.129 0.000 1.105 54 K CA -0.844 55.394 56.287 -0.081 0.000 0.931 54 K CB -0.711 31.757 32.500 -0.052 0.000 1.296 54 K HN 0.088 8.319 8.250 -0.032 0.000 0.446 55 L N 6.743 127.840 121.223 -0.210 0.000 2.325 55 L HA 0.321 4.427 4.340 -0.391 0.000 0.284 55 L C -1.737 174.845 176.870 -0.479 0.000 1.089 55 L CA -2.528 52.068 54.840 -0.407 0.000 0.836 55 L CB 1.153 42.933 42.059 -0.466 0.000 1.184 55 L HN 0.027 8.411 8.230 -0.186 -0.266 0.444 56 P HA 0.257 4.507 4.420 -0.282 0.000 0.241 56 P C -1.069 175.813 177.300 -0.696 0.000 1.780 56 P CA -1.119 61.723 63.100 -0.429 0.000 1.111 56 P CB -0.855 30.726 31.700 -0.198 0.000 1.852 57 L N 3.907 124.786 121.223 -0.574 0.000 2.201 57 L HA -0.328 3.634 4.340 -0.629 0.000 0.212 57 L C 0.608 177.387 176.870 -0.152 0.000 1.105 57 L CA 2.672 57.265 54.840 -0.412 0.000 0.775 57 L CB 0.169 42.111 42.059 -0.195 0.000 0.913 57 L HN -0.517 7.452 8.230 -0.436 0.000 0.440 58 E N -2.977 117.151 120.200 -0.120 0.000 2.160 58 E HA -0.449 3.894 4.350 -0.012 0.000 0.195 58 E C 1.980 178.574 176.600 -0.010 0.000 0.991 58 E CA 2.702 59.077 56.400 -0.041 0.000 0.810 58 E CB -0.981 28.696 29.700 -0.038 0.000 0.742 58 E HN 0.461 8.710 8.360 -0.155 0.018 0.466 59 K N 0.615 121.003 120.400 -0.020 0.000 2.067 59 K HA -0.144 4.207 4.320 0.052 0.000 0.203 59 K C 1.753 178.417 176.600 0.106 0.000 1.048 59 K CA 2.572 58.896 56.287 0.062 0.000 0.954 59 K CB 0.229 32.796 32.500 0.113 0.000 0.737 59 K HN -0.752 7.310 8.250 -0.096 0.130 0.444 60 W N -2.057 119.068 121.300 -0.293 0.000 2.355 60 W HA -0.193 3.911 4.660 -0.927 0.000 0.309 60 W C 2.598 178.968 176.519 -0.249 0.000 1.206 60 W CA 1.740 58.725 57.345 -0.599 0.000 1.284 60 W CB -0.692 28.319 29.460 -0.747 0.000 1.145 60 W HN -0.422 7.729 8.180 0.064 0.067 0.502 61 T N 0.587 115.229 114.554 0.148 0.000 2.665 61 T HA -0.524 3.977 4.350 0.252 0.000 0.268 61 T C 1.741 176.516 174.700 0.124 0.000 1.035 61 T CA 4.951 67.153 62.100 0.169 0.000 1.151 61 T CB -0.536 68.415 68.868 0.138 0.000 0.862 61 T HN -0.050 8.271 8.240 0.136 0.000 0.438 62 Q N 0.812 120.665 119.800 0.088 0.000 2.124 62 Q HA -0.295 4.084 4.340 0.066 0.000 0.202 62 Q C 2.240 178.290 176.000 0.084 0.000 0.977 62 Q CA 2.853 58.700 55.803 0.072 0.000 0.850 62 Q CB -0.731 28.040 28.738 0.056 0.000 0.901 62 Q HN -0.446 7.791 8.270 0.078 0.080 0.429 63 E N -0.875 119.384 120.200 0.098 0.000 2.085 63 E HA -0.308 4.105 4.350 0.106 0.000 0.194 63 E C 2.333 179.020 176.600 0.145 0.000 0.994 63 E CA 2.804 59.282 56.400 0.130 0.000 0.801 63 E CB -0.455 29.360 29.700 0.191 0.000 0.743 63 E HN -0.149 8.177 8.360 0.084 0.085 0.453 64 V N -0.877 119.141 119.914 0.172 0.000 2.323 64 V HA -0.234 4.264 4.120 0.145 -0.290 0.244 64 V C 3.048 179.195 176.094 0.088 0.000 1.041 64 V CA 3.034 65.425 62.300 0.150 0.000 1.025 64 V CB -0.616 31.323 31.823 0.193 0.000 0.656 64 V HN -0.627 7.674 8.190 0.186 0.000 0.451 65 N N 1.186 119.935 118.700 0.080 0.000 2.223 65 N HA -0.250 4.514 4.740 0.040 0.000 0.185 65 N C 1.144 176.680 175.510 0.044 0.000 1.016 65 N CA 2.808 55.890 53.050 0.052 0.000 0.863 65 N CB -0.284 38.233 38.487 0.051 0.000 0.983 65 N HN -0.118 8.321 8.380 0.098 0.000 0.429 66 D N -3.188 117.243 120.400 0.051 0.000 2.339 66 D HA 0.134 4.794 4.640 0.033 0.000 0.217 66 D C 0.439 176.762 176.300 0.039 0.000 1.050 66 D CA -0.776 53.249 54.000 0.042 0.000 0.856 66 D CB 0.335 41.162 40.800 0.044 0.000 0.922 66 D HN -0.381 8.000 8.370 0.064 0.028 0.518 67 G N -0.899 107.927 108.800 0.045 0.000 2.153 67 G HA2 -0.424 3.559 3.960 0.038 0.000 0.252 67 G HA3 -0.424 3.552 3.960 0.027 0.000 0.252 67 G C 0.813 175.737 174.900 0.040 0.000 0.994 67 G CA 0.792 45.914 45.100 0.037 0.000 0.698 67 G HN -0.511 7.619 8.290 0.053 0.191 0.521 68 K N -1.950 118.482 120.400 0.055 0.000 2.400 68 K HA 0.111 4.454 4.320 0.038 0.000 0.194 68 K C -0.425 176.213 176.600 0.063 0.000 1.033 68 K CA -0.156 56.163 56.287 0.054 0.000 1.021 68 K CB 0.814 33.351 32.500 0.061 0.000 0.808 68 K HN 0.030 8.269 8.250 0.064 0.049 0.505 69 A N -0.540 122.331 122.820 0.085 0.000 2.599 69 A HA 0.401 4.738 4.320 0.028 0.000 0.290 69 A C -2.100 175.536 177.584 0.086 0.000 1.101 69 A CA -0.302 51.786 52.037 0.085 0.000 0.674 69 A CB 1.882 20.999 19.000 0.195 0.000 1.277 69 A HN -0.494 7.656 8.150 0.089 0.054 0.419 70 T N -4.163 110.419 114.554 0.047 0.000 2.945 70 T HA 0.283 4.675 4.350 0.070 0.000 0.286 70 T C 1.108 175.888 174.700 0.134 0.000 1.025 70 T CA -1.392 60.746 62.100 0.064 0.000 1.039 70 T CB 2.843 71.725 68.868 0.023 0.000 1.068 70 T HN -0.117 8.115 8.240 -0.014 0.000 0.497 71 T N 0.098 114.754 114.554 0.170 0.000 2.803 71 T HA -0.423 4.211 4.350 0.474 0.000 0.269 71 T C 1.908 176.819 174.700 0.350 0.000 1.052 71 T CA 3.307 65.585 62.100 0.296 0.000 1.136 71 T CB -0.367 68.547 68.868 0.077 0.000 0.864 71 T HN 0.187 8.489 8.240 0.103 0.000 0.467 72 E N 1.745 122.105 120.200 0.266 0.000 2.086 72 E HA -0.409 4.086 4.350 0.242 0.000 0.200 72 E C 2.293 178.860 176.600 -0.055 0.000 1.012 72 E CA 3.399 59.886 56.400 0.146 0.000 0.812 72 E CB -0.637 29.122 29.700 0.098 0.000 0.743 72 E HN 0.387 8.852 8.360 0.217 0.025 0.453 73 Q N -2.575 117.115 119.800 -0.183 0.000 2.170 73 Q HA -0.258 3.865 4.340 -0.362 0.000 0.203 73 Q C 1.491 177.115 176.000 -0.626 0.000 0.976 73 Q CA 2.547 58.058 55.803 -0.487 0.000 0.858 73 Q CB 0.384 28.660 28.738 -0.769 0.000 0.907 73 Q HN -0.458 7.735 8.270 -0.128 0.000 0.433 74 Y N -7.556 112.649 120.300 -0.157 0.000 2.588 74 Y HA 0.089 4.383 4.550 -0.427 0.000 0.247 74 Y C -0.005 175.617 175.900 -0.464 0.000 1.157 74 Y CA 0.110 58.004 58.100 -0.343 0.000 1.215 74 Y CB 1.247 39.486 38.460 -0.369 0.000 1.245 74 Y HN -0.700 7.404 8.280 -0.060 0.140 0.534 75 F N -3.705 116.152 119.950 -0.154 0.000 2.754 75 F HA 0.116 4.585 4.527 -0.097 0.000 0.316 75 F C -0.423 175.169 175.800 -0.347 0.000 0.959 75 F CA 1.271 59.081 58.000 -0.317 0.000 1.148 75 F CB 2.711 41.354 39.000 -0.594 0.000 0.951 75 F HN -0.446 7.836 8.300 -0.030 0.000 0.625 76 V N 2.391 122.154 119.914 -0.251 0.000 2.557 76 V HA -0.291 3.966 4.120 -0.042 -0.162 0.301 76 V C 0.708 176.825 176.094 0.037 0.000 1.026 76 V CA 2.038 64.295 62.300 -0.073 0.000 1.137 76 V CB -0.475 31.342 31.823 -0.009 0.000 0.917 76 V HN -0.633 7.391 8.190 -0.278 0.000 0.484 77 L N 8.162 129.460 121.223 0.125 0.000 2.079 77 L HA -0.398 4.093 4.340 0.251 0.000 0.210 77 L C 2.240 179.248 176.870 0.229 0.000 1.081 77 L CA 3.746 58.737 54.840 0.251 0.000 0.752 77 L CB -1.233 41.084 42.059 0.430 0.000 0.896 77 L HN 0.583 8.889 8.230 0.127 0.000 0.433 78 K N -1.825 118.596 120.400 0.035 0.000 2.097 78 K HA -0.341 3.958 4.320 -0.035 0.000 0.205 78 K C 2.214 178.803 176.600 -0.018 0.000 1.050 78 K CA 3.028 59.279 56.287 -0.060 0.000 0.938 78 K CB -0.715 31.672 32.500 -0.187 0.000 0.718 78 K HN 0.198 8.442 8.250 -0.010 0.000 0.442 79 N N 0.985 119.664 118.700 -0.035 0.000 2.135 79 N HA -0.225 4.456 4.740 -0.097 0.000 0.186 79 N C 2.060 177.521 175.510 -0.082 0.000 1.027 79 N CA 2.480 55.479 53.050 -0.086 0.000 0.849 79 N CB -0.530 37.880 38.487 -0.128 0.000 1.002 79 N HN -0.600 7.679 8.380 -0.027 0.086 0.425 80 L N 0.995 122.211 121.223 -0.011 0.000 2.013 80 L HA -0.317 4.046 4.340 0.038 0.000 0.212 80 L C 1.305 178.222 176.870 0.079 0.000 1.073 80 L CA 3.454 58.337 54.840 0.072 0.000 0.753 80 L CB -0.409 41.757 42.059 0.179 0.000 0.890 80 L HN 0.427 8.660 8.230 0.005 0.000 0.432 81 A N -3.160 119.721 122.820 0.102 0.000 2.067 81 A HA -0.332 4.018 4.320 0.050 0.000 0.219 81 A C 1.543 179.151 177.584 0.040 0.000 1.158 81 A CA 2.629 54.726 52.037 0.100 0.000 0.661 81 A CB -1.056 18.093 19.000 0.248 0.000 0.801 81 A HN -0.209 7.945 8.150 0.129 0.073 0.452 82 A N -0.732 122.092 122.820 0.008 0.000 1.897 82 A HA -0.378 3.941 4.320 -0.002 0.000 0.215 82 A C 1.729 179.294 177.584 -0.032 0.000 1.181 82 A CA 2.703 54.727 52.037 -0.021 0.000 0.620 82 A CB -0.458 18.510 19.000 -0.053 0.000 0.821 82 A HN -0.173 7.835 8.150 0.002 0.143 0.443 83 R N -1.848 118.618 120.500 -0.056 0.000 2.115 83 R HA -0.237 4.072 4.340 -0.052 0.000 0.230 83 R C 2.629 178.985 176.300 0.093 0.000 1.111 83 R CA 1.769 57.842 56.100 -0.045 0.000 0.976 83 R CB -0.513 29.620 30.300 -0.279 0.000 0.870 83 R HN -0.197 8.027 8.270 -0.077 0.000 0.445 84 I N -0.151 120.450 120.570 0.052 0.000 2.333 84 I HA -0.407 3.759 4.170 -0.007 0.000 0.246 84 I C 1.200 177.249 176.117 -0.113 0.000 1.106 84 I CA 3.936 65.185 61.300 -0.086 0.000 1.411 84 I CB -0.237 37.555 38.000 -0.347 0.000 1.082 84 I HN -0.090 8.117 8.210 0.028 0.020 0.420 85 D N 0.137 120.504 120.400 -0.054 0.000 2.190 85 D HA -0.362 4.290 4.640 0.019 0.000 0.200 85 D C 2.112 178.423 176.300 0.019 0.000 0.992 85 D CA 3.439 57.442 54.000 0.005 0.000 0.854 85 D CB 0.178 40.996 40.800 0.029 0.000 0.936 85 D HN -0.195 8.035 8.370 -0.046 0.112 0.462 86 E N -0.205 120.007 120.200 0.019 0.000 2.051 86 E HA -0.267 4.099 4.350 0.027 0.000 0.192 86 E C 2.329 178.955 176.600 0.044 0.000 0.991 86 E CA 2.699 59.118 56.400 0.032 0.000 0.799 86 E CB -0.287 29.435 29.700 0.037 0.000 0.748 86 E HN -0.457 7.817 8.360 0.013 0.094 0.449 87 L N -2.623 118.631 121.223 0.050 0.000 2.093 87 L HA -0.326 4.048 4.340 0.058 0.000 0.208 87 L C 2.219 179.109 176.870 0.034 0.000 1.085 87 L CA 2.791 57.659 54.840 0.047 0.000 0.755 87 L CB -0.115 41.970 42.059 0.044 0.000 0.904 87 L HN -0.791 7.392 8.230 0.054 0.080 0.435 88 V N -5.382 114.551 119.914 0.032 0.000 2.667 88 V HA -0.290 3.873 4.120 0.072 0.000 0.252 88 V C 1.443 177.574 176.094 0.062 0.000 1.065 88 V CA 3.158 65.498 62.300 0.067 0.000 1.083 88 V CB -0.374 31.524 31.823 0.124 0.000 0.692 88 V HN 0.062 8.258 8.190 0.009 0.000 0.468 89 A N -0.409 122.442 122.820 0.052 0.000 1.968 89 A HA -0.251 4.101 4.320 0.053 0.000 0.217 89 A C 1.540 179.147 177.584 0.038 0.000 1.169 89 A CA 2.716 54.781 52.037 0.047 0.000 0.638 89 A CB -0.848 18.177 19.000 0.042 0.000 0.812 89 A HN -0.145 8.033 8.150 0.046 0.000 0.446 90 A N -1.021 121.820 122.820 0.036 0.000 1.883 90 A HA -0.391 3.944 4.320 0.026 0.000 0.217 90 A C 1.770 179.369 177.584 0.024 0.000 1.186 90 A CA 3.274 55.329 52.037 0.030 0.000 0.624 90 A CB -0.437 18.584 19.000 0.034 0.000 0.822 90 A HN -0.083 8.012 8.150 0.039 0.078 0.444 91 K N -3.380 117.038 120.400 0.029 0.000 2.155 91 K HA -0.189 4.142 4.320 0.018 0.000 0.203 91 K C 2.927 179.543 176.600 0.026 0.000 1.052 91 K CA 2.171 58.473 56.287 0.025 0.000 0.948 91 K CB -0.286 32.232 32.500 0.030 0.000 0.728 91 K HN -0.637 7.634 8.250 0.035 0.000 0.448 92 G N -1.241 107.580 108.800 0.035 0.000 2.471 92 G HA2 -0.157 3.825 3.960 0.037 0.000 0.219 92 G HA3 -0.157 3.832 3.960 0.047 0.000 0.219 92 G C 0.828 175.744 174.900 0.027 0.000 1.125 92 G CA 1.195 46.317 45.100 0.037 0.000 0.775 92 G HN -0.265 8.050 8.290 0.042 0.000 0.548 93 A N 1.156 123.986 122.820 0.017 0.000 2.067 93 A HA -0.157 4.170 4.320 0.013 0.000 0.219 93 A C 0.862 178.425 177.584 -0.035 0.000 1.158 93 A CA 1.583 53.622 52.037 0.003 0.000 0.661 93 A CB -0.526 18.477 19.000 0.005 0.000 0.801 93 A HN -0.440 7.542 8.150 0.020 0.181 0.452 94 L N -3.196 118.002 121.223 -0.041 0.000 2.450 94 L HA -0.255 4.002 4.340 -0.139 0.000 0.224 94 L C 0.093 176.864 176.870 -0.164 0.000 1.149 94 L CA 0.313 55.096 54.840 -0.095 0.000 0.816 94 L CB -0.627 41.415 42.059 -0.028 0.000 0.932 94 L HN -0.801 7.397 8.230 -0.014 0.023 0.449 95 E N -1.280 118.887 120.200 -0.056 0.000 2.452 95 E HA -0.218 4.194 4.350 0.103 0.000 0.261 95 E C -0.112 176.449 176.600 -0.064 0.000 0.987 95 E CA 0.452 56.861 56.400 0.014 0.000 0.926 95 E CB 0.684 30.419 29.700 0.060 0.000 0.934 95 E HN -0.966 7.208 8.360 -0.020 0.174 0.452 96 H N 7.878 126.938 119.070 -0.017 0.000 2.652 96 H HA 0.168 4.738 4.556 0.023 0.000 0.233 96 H C -0.352 174.799 175.328 -0.295 0.000 1.762 96 H CA -0.267 55.731 56.048 -0.083 0.000 1.285 96 H CB -2.061 27.624 29.762 -0.128 0.000 1.668 96 H HN 0.345 8.780 8.280 0.259 0.000 0.550 97 H N -3.622 115.538 119.070 0.150 0.000 2.971 97 H HA -0.456 4.163 4.556 0.105 0.000 0.281 97 H C -1.347 174.099 175.328 0.196 0.000 1.131 97 H CA 1.364 57.494 56.048 0.137 0.000 1.166 97 H CB -3.373 26.449 29.762 0.100 0.000 1.311 97 H HN -0.005 8.282 8.280 0.119 0.063 0.349 98 H N 1.313 120.379 119.070 -0.007 0.000 2.746 98 H HA 0.056 4.669 4.556 0.095 0.000 0.269 98 H C -0.848 174.570 175.328 0.151 0.000 1.248 98 H CA -1.455 54.623 56.048 0.050 0.000 1.258 98 H CB -0.188 29.556 29.762 -0.030 0.000 1.441 98 H HN -0.610 8.069 8.280 0.131 -0.320 0.508 99 H N 9.014 128.029 119.070 -0.093 0.000 3.356 99 H HA -0.078 4.472 4.556 -0.009 0.000 0.260 99 H C -1.125 174.143 175.328 -0.100 0.000 1.570 99 H CA 0.724 56.738 56.048 -0.058 0.000 1.547 99 H CB -1.804 27.955 29.762 -0.005 0.000 1.774 99 H HN 0.502 8.868 8.280 0.143 0.000 0.542 100 H N 7.156 125.995 119.070 -0.385 0.000 3.140 100 H HA -0.033 4.332 4.556 -0.318 0.000 0.336 100 H C -1.861 173.414 175.328 -0.089 0.000 1.142 100 H CA -0.026 55.837 56.048 -0.308 0.000 1.308 100 H CB 2.210 31.735 29.762 -0.396 0.000 1.970 100 H HN -0.086 8.095 8.280 -0.119 0.028 0.521 101 H N 0.000 118.745 119.070 -0.541 0.000 2.539 101 H HA 0.000 4.471 4.556 -0.142 0.000 0.296 101 H CA 0.000 55.869 56.048 -0.298 0.000 1.023 101 H CB 0.000 29.585 29.762 -0.295 0.000 1.292 101 H HN 0.000 7.895 8.280 -0.641 0.000 0.496