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 1tkw_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN 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 I HA 0.000 4.064 4.170 -0.177 0.000 0.288 1 I C 0.000 175.930 176.117 -0.312 0.000 1.063 1 I CA 0.000 61.163 61.300 -0.228 0.000 1.566 1 I CB 0.000 37.839 38.000 -0.269 0.000 1.214 2 D N 7.673 127.907 120.400 -0.278 0.000 2.193 2 D HA 0.434 5.045 4.640 -0.303 -0.153 0.244 2 D C -0.951 175.153 176.300 -0.326 0.000 1.064 2 D CA -0.317 53.520 54.000 -0.273 0.000 0.845 2 D CB 1.679 42.384 40.800 -0.158 0.000 1.148 2 D HN 0.055 8.289 8.370 -0.226 0.000 0.464 3 V N 3.761 123.451 119.914 -0.372 0.000 2.487 3 V HA 0.199 4.364 4.120 -0.215 -0.174 0.298 3 V C -1.199 174.897 176.094 0.004 0.000 1.028 3 V CA -1.392 60.757 62.300 -0.253 0.000 0.860 3 V CB 2.145 33.698 31.823 -0.450 0.000 0.991 3 V HN 0.592 8.539 8.190 -0.405 0.000 0.427 4 L N 5.893 127.145 121.223 0.049 0.000 2.331 4 L HA 0.240 4.751 4.340 0.068 -0.131 0.278 4 L C -0.255 176.658 176.870 0.071 0.000 1.106 4 L CA -0.459 54.419 54.840 0.065 0.000 0.824 4 L CB 0.707 42.782 42.059 0.026 0.000 1.142 4 L HN 0.643 8.784 8.230 0.022 0.102 0.443 5 L N 2.413 123.646 121.223 0.018 0.000 2.288 5 L HA 0.148 4.242 4.340 -0.409 0.000 0.283 5 L C -0.727 175.904 176.870 -0.397 0.000 1.072 5 L CA -0.623 54.053 54.840 -0.274 0.000 0.862 5 L CB -1.443 40.493 42.059 -0.204 0.000 1.245 5 L HN 0.273 8.545 8.230 0.070 0.000 0.432 6 G N 2.599 111.161 108.800 -0.397 0.000 3.225 6 G HA2 -0.310 3.675 3.960 -0.258 0.000 0.686 6 G HA3 -0.310 3.866 3.960 -0.137 -0.298 0.686 6 G C -1.561 173.281 174.900 -0.096 0.000 1.105 6 G CA -0.808 44.155 45.100 -0.228 0.000 0.831 6 G HN -0.130 7.920 8.290 -0.400 0.000 0.578 7 A N 3.294 126.067 122.820 -0.078 0.000 2.327 7 A HA 0.097 4.405 4.320 -0.021 0.000 0.255 7 A C 0.597 178.167 177.584 -0.023 0.000 1.099 7 A CA -0.830 51.186 52.037 -0.035 0.000 0.801 7 A CB 1.337 20.321 19.000 -0.027 0.000 1.062 7 A HN 0.319 8.305 8.150 -0.098 0.104 0.496 8 D N -1.840 118.554 120.400 -0.009 0.000 2.310 8 D HA -0.225 4.416 4.640 0.003 0.000 0.212 8 D C -0.223 176.069 176.300 -0.013 0.000 0.965 8 D CA 2.486 56.484 54.000 -0.004 0.000 0.879 8 D CB -0.088 40.714 40.800 0.002 0.000 0.921 8 D HN 0.299 8.666 8.370 -0.005 0.000 0.510 9 D N -4.601 115.787 120.400 -0.019 0.000 2.340 9 D HA -0.043 4.585 4.640 -0.020 0.000 0.217 9 D C 0.251 176.528 176.300 -0.039 0.000 1.081 9 D CA -0.699 53.287 54.000 -0.024 0.000 0.842 9 D CB -1.101 39.687 40.800 -0.019 0.000 0.934 9 D HN -0.158 8.149 8.370 -0.019 0.051 0.511 10 G N 0.233 109.003 108.800 -0.050 0.000 2.159 10 G HA2 -0.433 3.473 3.960 -0.090 0.000 0.256 10 G HA3 -0.433 3.479 3.960 -0.079 0.000 0.256 10 G C -0.187 174.663 174.900 -0.084 0.000 0.977 10 G CA 0.100 45.154 45.100 -0.077 0.000 0.652 10 G HN -0.294 7.781 8.290 -0.042 0.190 0.531 11 S N 0.816 116.474 115.700 -0.070 0.000 2.564 11 S HA -0.053 4.373 4.470 -0.072 0.000 0.278 11 S C 0.060 174.593 174.600 -0.112 0.000 1.333 11 S CA 0.311 58.466 58.200 -0.074 0.000 1.048 11 S CB 1.025 64.197 63.200 -0.048 0.000 0.900 11 S HN -0.566 7.891 8.310 -0.055 -0.180 0.505 12 L N 5.613 126.757 121.223 -0.132 0.000 2.404 12 L HA -0.081 4.118 4.340 -0.236 0.000 0.277 12 L C -1.562 175.207 176.870 -0.169 0.000 1.184 12 L CA 0.164 54.886 54.840 -0.197 0.000 1.013 12 L CB -1.846 40.069 42.059 -0.240 0.000 1.318 12 L HN 0.470 8.636 8.230 -0.108 0.000 0.435 13 A N 1.060 123.753 122.820 -0.212 0.000 2.612 13 A HA 0.352 4.612 4.320 -0.100 0.000 0.293 13 A C -2.249 175.220 177.584 -0.191 0.000 1.075 13 A CA -0.815 51.141 52.037 -0.135 0.000 0.680 13 A CB 3.256 22.249 19.000 -0.010 0.000 1.279 13 A HN -0.461 7.542 8.150 -0.244 0.000 0.411 14 F N -0.356 119.653 119.950 0.099 0.000 2.410 14 F HA 0.447 5.234 4.527 0.128 -0.182 0.348 14 F C 0.018 175.904 175.800 0.142 0.000 1.106 14 F CA 0.369 58.473 58.000 0.173 0.000 1.163 14 F CB 1.264 40.494 39.000 0.383 0.000 1.129 14 F HN 0.404 8.890 8.300 0.310 0.000 0.516 15 V N 4.046 124.106 119.914 0.243 0.000 2.349 15 V HA 0.309 4.525 4.120 0.160 0.000 0.284 15 V C -1.929 174.198 176.094 0.055 0.000 1.014 15 V CA -3.673 58.707 62.300 0.133 0.000 0.826 15 V CB 1.741 33.602 31.823 0.063 0.000 1.009 15 V HN 0.511 8.833 8.190 0.220 0.000 0.431 16 P HA 0.348 4.863 4.420 0.158 0.000 0.276 16 P C -1.455 176.072 177.300 0.378 0.000 1.261 16 P CA -0.754 62.443 63.100 0.163 0.000 0.800 16 P CB 1.008 32.794 31.700 0.143 0.000 1.066 17 S N -3.149 112.806 115.700 0.426 0.000 2.499 17 S HA -0.113 4.774 4.470 0.696 0.000 0.225 17 S C -0.287 174.588 174.600 0.459 0.000 1.050 17 S CA 1.056 59.561 58.200 0.508 0.000 0.928 17 S CB 1.061 64.459 63.200 0.331 0.000 0.803 17 S HN 0.049 8.546 8.310 0.312 0.000 0.506 18 E N 0.649 121.074 120.200 0.375 0.000 2.185 18 E HA 0.874 5.432 4.350 -0.044 -0.235 0.261 18 E C -0.864 175.906 176.600 0.283 0.000 0.879 18 E CA -1.312 55.181 56.400 0.156 0.000 0.756 18 E CB 2.381 32.123 29.700 0.070 0.000 1.152 18 E HN -0.629 7.943 8.360 0.353 0.000 0.416 19 F N 1.855 121.882 119.950 0.128 0.000 2.711 19 F HA 0.451 5.021 4.527 0.071 0.000 0.313 19 F C -2.096 173.758 175.800 0.091 0.000 1.141 19 F CA -1.845 56.210 58.000 0.091 0.000 0.941 19 F CB 1.770 40.814 39.000 0.074 0.000 1.349 19 F HN -0.027 7.854 8.300 -0.699 0.000 0.464 20 S N 0.910 116.738 115.700 0.214 0.000 2.536 20 S HA 0.742 5.395 4.470 0.049 -0.154 0.298 20 S C -1.325 173.376 174.600 0.168 0.000 1.083 20 S CA -1.192 57.079 58.200 0.119 0.000 0.995 20 S CB 1.599 64.847 63.200 0.081 0.000 1.058 20 S HN -0.020 8.454 8.310 0.275 0.000 0.488 21 I N -1.473 119.169 120.570 0.119 0.000 3.095 21 I HA 0.554 4.777 4.170 0.088 0.000 0.310 21 I C -1.806 174.340 176.117 0.048 0.000 1.196 21 I CA -2.110 59.246 61.300 0.092 0.000 0.985 21 I CB 3.950 42.012 38.000 0.103 0.000 1.250 21 I HN 0.506 8.768 8.210 0.086 0.000 0.446 22 S N 1.377 117.094 115.700 0.029 0.000 2.652 22 S HA 0.790 5.488 4.470 0.025 -0.214 0.270 22 S C -1.103 173.499 174.600 0.004 0.000 1.243 22 S CA -2.764 55.446 58.200 0.017 0.000 0.999 22 S CB 0.814 64.021 63.200 0.011 0.000 0.973 22 S HN -0.071 8.411 8.310 0.025 -0.156 0.544 23 P HA -0.170 4.396 4.420 -0.014 -0.154 0.271 23 P C 0.497 177.787 177.300 -0.017 0.000 1.220 23 P CA 0.406 63.503 63.100 -0.005 0.000 0.768 23 P CB -0.181 31.524 31.700 0.008 0.000 0.848 24 G N 5.654 114.435 108.800 -0.032 0.000 2.225 24 G HA2 -0.511 3.423 3.960 -0.043 0.000 0.254 24 G HA3 -0.511 3.432 3.960 -0.029 0.000 0.254 24 G C -0.548 174.326 174.900 -0.043 0.000 0.988 24 G CA -0.293 44.785 45.100 -0.037 0.000 0.625 24 G HN 0.775 8.925 8.290 -0.043 0.114 0.527 25 E N 1.363 121.540 120.200 -0.039 0.000 2.384 25 E HA -0.095 4.229 4.350 -0.042 0.000 0.266 25 E C -0.658 175.906 176.600 -0.061 0.000 1.012 25 E CA 0.185 56.560 56.400 -0.042 0.000 0.901 25 E CB 1.079 30.763 29.700 -0.026 0.000 0.967 25 E HN -0.555 7.700 8.360 -0.033 0.085 0.435 26 K N 4.102 124.458 120.400 -0.074 0.000 2.174 26 K HA 0.141 4.548 4.320 -0.094 -0.144 0.275 26 K C -0.345 176.176 176.600 -0.131 0.000 1.015 26 K CA -0.301 55.927 56.287 -0.098 0.000 0.933 26 K CB 1.118 33.558 32.500 -0.101 0.000 1.025 26 K HN 0.107 8.316 8.250 -0.069 0.000 0.463 27 I N 5.362 125.839 120.570 -0.155 0.000 2.355 27 I HA 0.149 4.284 4.170 -0.340 -0.169 0.288 27 I C -1.004 174.900 176.117 -0.355 0.000 0.999 27 I CA -0.829 60.289 61.300 -0.304 0.000 1.163 27 I CB 1.517 39.348 38.000 -0.282 0.000 1.316 27 I HN 0.512 8.651 8.210 -0.117 0.000 0.454 28 V N 7.515 127.198 119.914 -0.384 0.000 2.304 28 V HA 0.181 4.216 4.120 -0.142 0.000 0.269 28 V C -0.927 174.998 176.094 -0.281 0.000 1.036 28 V CA -1.137 61.019 62.300 -0.239 0.000 0.840 28 V CB -0.569 31.161 31.823 -0.154 0.000 1.036 28 V HN 0.932 8.887 8.190 -0.391 0.000 0.466 29 F N 9.185 129.153 119.950 0.030 0.000 2.444 29 F HA 0.287 5.038 4.527 0.053 -0.193 0.360 29 F C -0.551 175.303 175.800 0.090 0.000 1.106 29 F CA -0.225 57.825 58.000 0.084 0.000 1.170 29 F CB 0.471 39.575 39.000 0.172 0.000 1.113 29 F HN 0.529 8.952 8.300 0.206 0.000 0.521 30 K N 2.420 122.939 120.400 0.198 0.000 2.292 30 K HA 0.636 5.215 4.320 0.148 -0.170 0.257 30 K C -0.452 176.238 176.600 0.150 0.000 0.940 30 K CA -2.338 54.032 56.287 0.138 0.000 0.811 30 K CB 2.114 34.651 32.500 0.062 0.000 1.120 30 K HN 0.670 9.014 8.250 0.157 0.000 0.428 31 N N 3.834 122.624 118.700 0.149 0.000 2.440 31 N HA -0.185 4.717 4.740 0.271 0.000 0.265 31 N C -0.672 174.971 175.510 0.222 0.000 1.239 31 N CA 1.915 55.089 53.050 0.206 0.000 0.909 31 N CB 0.347 38.893 38.487 0.097 0.000 1.066 31 N HN 0.586 9.041 8.380 0.124 0.000 0.474 32 N N 6.459 125.326 118.700 0.278 0.000 2.742 32 N HA 0.252 5.110 4.740 0.198 0.000 0.233 32 N C -1.620 174.068 175.510 0.296 0.000 1.033 32 N CA 0.733 53.916 53.050 0.222 0.000 0.993 32 N CB 2.933 41.480 38.487 0.100 0.000 1.544 32 N HN 0.008 8.551 8.380 0.272 0.000 0.459 33 A N -4.844 118.103 122.820 0.212 0.000 2.589 33 A HA 0.335 4.544 4.320 -0.185 0.000 0.296 33 A C -1.353 176.186 177.584 -0.074 0.000 1.062 33 A CA -0.164 51.852 52.037 -0.036 0.000 0.686 33 A CB 1.684 20.656 19.000 -0.047 0.000 1.282 33 A HN -0.196 8.065 8.150 0.186 0.000 0.404 34 G N -0.276 108.258 108.800 -0.444 0.000 2.143 34 G HA2 -0.318 3.408 3.960 -0.390 0.000 0.249 34 G HA3 -0.318 3.554 3.960 -0.146 0.000 0.249 34 G C -1.420 173.181 174.900 -0.497 0.000 0.981 34 G CA 0.462 45.362 45.100 -0.332 0.000 0.665 34 G HN 0.408 8.267 8.290 -0.719 0.000 0.528 35 F N -2.956 116.873 119.950 -0.201 0.000 2.472 35 F HA 0.147 3.856 4.527 -1.363 0.000 0.312 35 F C -1.309 174.342 175.800 -0.247 0.000 1.256 35 F CA -4.522 53.194 58.000 -0.475 0.000 1.275 35 F CB -1.178 37.787 39.000 -0.059 0.000 1.228 35 F HN -0.765 6.669 8.300 -1.367 0.046 0.567 36 P HA 0.215 4.937 4.420 0.188 -0.190 0.272 36 P C -1.863 175.346 177.300 -0.151 0.000 1.223 36 P CA -0.261 62.874 63.100 0.057 0.000 0.784 36 P CB 1.282 33.005 31.700 0.039 0.000 0.923 37 H N -1.036 118.146 119.070 0.185 0.000 2.946 37 H HA 0.477 5.126 4.556 0.155 0.000 0.365 37 H C -1.301 174.061 175.328 0.058 0.000 1.197 37 H CA -0.808 55.322 56.048 0.138 0.000 1.131 37 H CB 5.436 35.277 29.762 0.131 0.000 1.849 37 H HN 0.255 8.641 8.280 0.178 0.000 0.555 38 N N -1.919 116.884 118.700 0.171 0.000 2.708 38 N HA 0.194 4.922 4.740 -0.019 0.000 0.257 38 N C -2.255 173.218 175.510 -0.062 0.000 1.373 38 N CA -0.809 52.242 53.050 0.002 0.000 0.843 38 N CB 2.968 41.423 38.487 -0.054 0.000 1.503 38 N HN -0.066 8.452 8.380 0.230 0.000 0.504 39 I N -1.137 119.268 120.570 -0.275 0.000 2.411 39 I HA 0.148 4.135 4.170 -0.304 0.000 0.284 39 I C -1.422 174.392 176.117 -0.506 0.000 1.012 39 I CA -0.263 60.767 61.300 -0.449 0.000 1.119 39 I CB 1.619 39.163 38.000 -0.761 0.000 1.261 39 I HN -0.131 7.862 8.210 -0.361 0.000 0.448 40 V N 6.225 125.773 119.914 -0.610 0.000 2.487 40 V HA 0.341 4.261 4.120 -0.334 0.000 0.298 40 V C -1.243 174.400 176.094 -0.753 0.000 1.028 40 V CA -1.758 60.168 62.300 -0.624 0.000 0.860 40 V CB 2.356 33.743 31.823 -0.727 0.000 0.991 40 V HN 0.611 8.413 8.190 -0.647 0.000 0.427 41 F N 7.196 126.995 119.950 -0.252 0.000 2.410 41 F HA 0.011 4.680 4.527 0.049 -0.113 0.348 41 F C 0.114 175.964 175.800 0.083 0.000 1.106 41 F CA 0.508 58.498 58.000 -0.017 0.000 1.163 41 F CB 1.642 40.699 39.000 0.094 0.000 1.129 41 F HN -0.188 8.197 8.300 0.142 0.000 0.516 42 D N 2.754 123.377 120.400 0.371 0.000 2.363 42 D HA -0.082 4.847 4.640 0.481 0.000 0.263 42 D C 1.348 177.794 176.300 0.244 0.000 1.258 42 D CA 1.007 55.236 54.000 0.381 0.000 0.907 42 D CB 0.980 41.961 40.800 0.302 0.000 1.107 42 D HN 0.458 8.921 8.370 0.336 0.109 0.495 43 E N 6.411 126.728 120.200 0.196 0.000 2.209 43 E HA -0.333 4.093 4.350 0.127 0.000 0.196 43 E C 0.375 177.023 176.600 0.080 0.000 0.993 43 E CA 2.540 59.015 56.400 0.125 0.000 0.819 43 E CB -0.369 29.391 29.700 0.100 0.000 0.745 43 E HN 0.373 8.863 8.360 0.216 0.000 0.477 44 D N -2.019 118.426 120.400 0.075 0.000 2.339 44 D HA 0.113 4.768 4.640 0.025 0.000 0.217 44 D C -0.063 176.254 176.300 0.028 0.000 1.050 44 D CA 1.215 55.237 54.000 0.037 0.000 0.856 44 D CB 0.443 41.259 40.800 0.026 0.000 0.922 44 D HN -0.326 8.072 8.370 0.096 0.030 0.518 45 S N -0.224 115.507 115.700 0.052 0.000 2.835 45 S HA 0.282 4.752 4.470 -0.000 0.000 0.248 45 S C -1.796 172.812 174.600 0.013 0.000 1.070 45 S CA -0.158 58.061 58.200 0.031 0.000 1.090 45 S CB 0.495 63.725 63.200 0.050 0.000 0.978 45 S HN -0.056 8.109 8.310 0.091 0.199 0.510 46 I N -3.988 116.556 120.570 -0.043 0.000 3.145 46 I HA 0.922 5.075 4.170 -0.351 -0.194 0.313 46 I C -2.315 173.633 176.117 -0.281 0.000 1.122 46 I CA -4.073 57.092 61.300 -0.226 0.000 0.987 46 I CB 1.374 39.311 38.000 -0.104 0.000 1.236 46 I HN -0.938 7.256 8.210 -0.025 0.000 0.453 47 P HA 0.019 4.316 4.420 -0.204 0.000 0.268 47 P C -0.768 176.450 177.300 -0.137 0.000 1.205 47 P CA -0.359 62.581 63.100 -0.267 0.000 0.771 47 P CB 0.288 31.814 31.700 -0.290 0.000 0.858 48 S N 2.950 118.599 115.700 -0.084 0.000 2.558 48 S HA -0.245 4.201 4.470 -0.041 0.000 0.293 48 S C 1.099 175.681 174.600 -0.031 0.000 1.292 48 S CA 2.334 60.506 58.200 -0.046 0.000 1.063 48 S CB -0.069 63.111 63.200 -0.033 0.000 0.831 48 S HN 0.213 8.473 8.310 -0.084 0.000 0.499 49 G N 3.054 111.843 108.800 -0.018 0.000 2.199 49 G HA2 -0.396 3.563 3.960 -0.003 0.000 0.254 49 G HA3 -0.396 3.561 3.960 -0.006 0.000 0.254 49 G C -0.542 174.357 174.900 -0.001 0.000 0.982 49 G CA -0.256 44.840 45.100 -0.006 0.000 0.632 49 G HN 0.284 8.565 8.290 -0.016 0.000 0.529 50 V N 2.372 122.283 119.914 -0.005 0.000 2.530 50 V HA -0.102 4.029 4.120 0.019 0.000 0.282 50 V C -0.933 175.171 176.094 0.017 0.000 1.048 50 V CA -0.005 62.303 62.300 0.012 0.000 0.997 50 V CB 0.438 32.274 31.823 0.022 0.000 0.987 50 V HN -0.645 7.457 8.190 -0.022 0.075 0.477 51 D N 6.305 126.716 120.400 0.019 0.000 2.339 51 D HA 0.054 4.710 4.640 0.026 0.000 0.241 51 D C 0.260 176.577 176.300 0.028 0.000 1.183 51 D CA -0.563 53.451 54.000 0.024 0.000 0.859 51 D CB 1.097 41.909 40.800 0.020 0.000 1.067 51 D HN 0.196 8.577 8.370 0.018 0.000 0.484 52 A N 7.066 129.914 122.820 0.046 0.000 2.067 52 A HA -0.269 4.082 4.320 0.052 0.000 0.219 52 A C 0.635 178.259 177.584 0.068 0.000 1.158 52 A CA 2.511 54.591 52.037 0.071 0.000 0.661 52 A CB -0.133 18.936 19.000 0.115 0.000 0.801 52 A HN 0.485 8.664 8.150 0.049 0.000 0.452 53 S N -5.115 110.618 115.700 0.055 0.000 2.447 53 S HA -0.235 4.269 4.470 0.056 0.000 0.233 53 S C 1.030 175.666 174.600 0.060 0.000 1.006 53 S CA 2.226 60.458 58.200 0.053 0.000 0.957 53 S CB -0.472 62.754 63.200 0.042 0.000 0.773 53 S HN -0.122 8.182 8.310 0.048 0.035 0.507 54 K N -1.622 118.806 120.400 0.047 0.000 2.365 54 K HA -0.039 4.315 4.320 0.057 0.000 0.197 54 K C 0.419 177.056 176.600 0.061 0.000 1.042 54 K CA 0.737 57.052 56.287 0.046 0.000 0.987 54 K CB 0.585 33.096 32.500 0.019 0.000 0.779 54 K HN -0.492 7.638 8.250 0.036 0.142 0.484 55 I N -9.557 111.040 120.570 0.045 0.000 4.147 55 I HA 0.210 4.443 4.170 0.103 0.000 0.329 55 I C -1.152 175.108 176.117 0.239 0.000 1.424 55 I CA -1.002 60.319 61.300 0.037 0.000 1.127 55 I CB 1.030 38.851 38.000 -0.298 0.000 1.128 55 I HN -0.785 7.298 8.210 0.031 0.145 0.417 56 S N -0.124 115.703 115.700 0.212 0.000 2.632 56 S HA 0.225 4.784 4.470 0.149 0.000 0.289 56 S C -1.056 173.456 174.600 -0.147 0.000 1.115 56 S CA -0.795 57.475 58.200 0.116 0.000 0.889 56 S CB 3.217 66.517 63.200 0.167 0.000 1.116 56 S HN -0.782 7.616 8.310 0.147 0.000 0.486 57 M N 1.408 120.750 119.600 -0.430 0.000 2.227 57 M HA 0.086 4.361 4.480 -0.340 0.000 0.316 57 M C -0.395 175.800 176.300 -0.175 0.000 1.144 57 M CA 0.290 55.352 55.300 -0.397 0.000 1.121 57 M CB 1.821 34.114 32.600 -0.512 0.000 1.440 57 M HN 0.185 8.187 8.290 -0.479 0.000 0.473 58 S N 0.282 115.920 115.700 -0.103 0.000 2.576 58 S HA 0.004 4.456 4.470 -0.031 0.000 0.276 58 S C 1.566 176.136 174.600 -0.050 0.000 1.339 58 S CA -0.459 57.712 58.200 -0.048 0.000 1.039 58 S CB 0.924 64.112 63.200 -0.021 0.000 0.902 58 S HN 0.175 8.542 8.310 -0.099 -0.116 0.516 59 E N 5.896 126.085 120.200 -0.018 0.000 2.209 59 E HA -0.326 4.020 4.350 -0.006 0.000 0.196 59 E C 0.898 177.495 176.600 -0.006 0.000 0.993 59 E CA 2.749 59.150 56.400 0.002 0.000 0.819 59 E CB -0.497 29.227 29.700 0.041 0.000 0.745 59 E HN 0.679 9.038 8.360 -0.002 0.000 0.477 60 E N -2.886 117.309 120.200 -0.009 0.000 2.474 60 E HA -0.012 4.333 4.350 -0.008 0.000 0.194 60 E C -0.463 176.127 176.600 -0.016 0.000 1.041 60 E CA 0.350 56.745 56.400 -0.009 0.000 0.874 60 E CB 0.282 29.980 29.700 -0.003 0.000 0.914 60 E HN -0.248 8.070 8.360 -0.008 0.037 0.498 61 D N -0.085 120.298 120.400 -0.028 0.000 2.264 61 D HA 0.074 4.704 4.640 -0.017 0.000 0.249 61 D C -1.111 175.169 176.300 -0.033 0.000 1.070 61 D CA 0.551 54.532 54.000 -0.031 0.000 0.912 61 D CB 1.160 41.932 40.800 -0.046 0.000 1.193 61 D HN -0.121 8.032 8.370 -0.036 0.195 0.427 62 L N -1.040 120.173 121.223 -0.016 0.000 2.434 62 L HA 0.171 4.509 4.340 -0.003 0.000 0.260 62 L C -0.831 176.047 176.870 0.014 0.000 0.983 62 L CA -1.112 53.727 54.840 -0.002 0.000 0.820 62 L CB 3.714 45.773 42.059 0.001 0.000 1.361 62 L HN 0.083 8.307 8.230 -0.009 0.000 0.410 63 L N 1.175 122.422 121.223 0.040 0.000 2.259 63 L HA 0.226 4.577 4.340 0.019 0.000 0.288 63 L C -0.631 176.243 176.870 0.007 0.000 1.051 63 L CA -0.142 54.721 54.840 0.038 0.000 0.824 63 L CB -0.289 41.824 42.059 0.090 0.000 1.206 63 L HN 0.920 9.187 8.230 0.062 0.000 0.429 64 N N 2.086 120.754 118.700 -0.053 0.000 2.204 64 N HA 0.114 4.858 4.740 0.007 0.000 0.219 64 N C -1.188 174.129 175.510 -0.321 0.000 1.151 64 N CA -0.506 52.496 53.050 -0.080 0.000 0.867 64 N CB 0.690 39.172 38.487 -0.009 0.000 1.043 64 N HN -0.052 8.412 8.380 -0.047 -0.113 0.516 65 A N 0.622 123.183 122.820 -0.432 0.000 2.386 65 A HA 0.207 4.115 4.320 -0.687 0.000 0.311 65 A C -1.378 175.783 177.584 -0.704 0.000 1.068 65 A CA -1.256 50.443 52.037 -0.562 0.000 0.743 65 A CB 2.722 21.573 19.000 -0.248 0.000 1.258 65 A HN -0.729 7.333 8.150 -0.291 -0.088 0.429 66 K N 3.390 123.337 120.400 -0.756 0.000 2.451 66 K HA -0.494 3.614 4.320 -0.354 0.000 0.280 66 K C 0.986 177.502 176.600 -0.140 0.000 1.020 66 K CA 1.597 57.675 56.287 -0.349 0.000 1.008 66 K CB -0.112 32.371 32.500 -0.029 0.000 0.917 66 K HN 0.569 8.402 8.250 -0.695 0.000 0.478 67 G N 6.164 114.931 108.800 -0.055 0.000 2.234 67 G HA2 -0.456 3.511 3.960 0.011 0.000 0.235 67 G HA3 -0.456 3.491 3.960 -0.023 0.000 0.235 67 G C -0.729 174.164 174.900 -0.011 0.000 0.997 67 G CA -0.365 44.725 45.100 -0.017 0.000 0.623 67 G HN 0.558 8.837 8.290 -0.019 0.000 0.514 68 E N 1.477 121.656 120.200 -0.035 0.000 2.414 68 E HA -0.003 4.350 4.350 0.005 0.000 0.263 68 E C -1.197 175.443 176.600 0.068 0.000 1.000 68 E CA 1.077 57.480 56.400 0.005 0.000 0.914 68 E CB 0.774 30.464 29.700 -0.017 0.000 0.948 68 E HN -0.501 7.730 8.360 -0.094 0.072 0.444 69 T N -0.786 113.822 114.554 0.090 0.000 2.907 69 T HA 1.043 5.711 4.350 0.178 -0.212 0.292 69 T C -1.165 173.664 174.700 0.216 0.000 1.043 69 T CA -2.132 60.052 62.100 0.140 0.000 1.003 69 T CB 2.846 71.755 68.868 0.068 0.000 1.084 69 T HN 0.052 8.333 8.240 0.068 0.000 0.483 70 F N 3.151 123.181 119.950 0.134 0.000 2.499 70 F HA 0.324 4.905 4.527 0.090 0.000 0.333 70 F C -2.506 173.406 175.800 0.187 0.000 1.138 70 F CA -0.974 57.110 58.000 0.140 0.000 0.945 70 F CB 3.208 42.289 39.000 0.135 0.000 1.181 70 F HN 0.637 9.157 8.300 0.367 0.000 0.435 71 E N 7.602 127.454 120.200 -0.580 0.000 2.191 71 E HA 0.889 5.384 4.350 -0.155 -0.238 0.274 71 E C -1.423 174.865 176.600 -0.520 0.000 0.948 71 E CA -1.645 54.534 56.400 -0.369 0.000 0.802 71 E CB 3.032 32.584 29.700 -0.246 0.000 1.137 71 E HN 0.143 8.083 8.360 -0.700 0.000 0.397 72 V N 1.827 121.619 119.914 -0.203 0.000 2.932 72 V HA 0.245 4.248 4.120 -0.194 0.000 0.307 72 V C -2.667 173.378 176.094 -0.082 0.000 1.147 72 V CA -1.428 60.800 62.300 -0.121 0.000 0.951 72 V CB 4.331 36.212 31.823 0.096 0.000 1.031 72 V HN 0.209 8.335 8.190 -0.106 0.000 0.426 73 A N 6.717 129.477 122.820 -0.099 0.000 2.304 73 A HA 0.666 5.110 4.320 -0.093 -0.179 0.314 73 A C -1.222 176.287 177.584 -0.125 0.000 1.187 73 A CA -1.534 50.444 52.037 -0.098 0.000 0.810 73 A CB 1.237 20.187 19.000 -0.083 0.000 1.183 73 A HN 0.077 8.166 8.150 -0.103 0.000 0.487 74 L N 2.371 123.496 121.223 -0.164 0.000 2.309 74 L HA 0.377 4.590 4.340 -0.211 0.000 0.282 74 L C 0.701 177.503 176.870 -0.113 0.000 1.036 74 L CA -0.541 54.161 54.840 -0.229 0.000 0.806 74 L CB 1.108 42.858 42.059 -0.515 0.000 1.220 74 L HN 0.157 8.300 8.230 -0.145 0.000 0.429 75 S N 2.559 118.230 115.700 -0.047 0.000 2.731 75 S HA -0.074 4.389 4.470 -0.012 0.000 0.244 75 S C 0.114 174.744 174.600 0.050 0.000 1.084 75 S CA 0.547 58.746 58.200 -0.002 0.000 0.877 75 S CB 1.061 64.259 63.200 -0.003 0.000 0.798 75 S HN 0.398 8.686 8.310 -0.037 0.000 0.496 76 N N 2.073 120.835 118.700 0.103 0.000 2.492 76 N HA -0.011 4.777 4.740 0.080 0.000 0.262 76 N C -0.532 175.099 175.510 0.202 0.000 1.202 76 N CA 0.690 53.820 53.050 0.133 0.000 0.926 76 N CB 0.918 39.483 38.487 0.130 0.000 1.078 76 N HN -0.130 8.311 8.380 0.101 0.000 0.454 77 K N 0.369 120.844 120.400 0.125 0.000 2.154 77 K HA -0.078 4.458 4.320 0.175 -0.111 0.264 77 K C 0.448 177.114 176.600 0.110 0.000 1.008 77 K CA 0.187 56.553 56.287 0.132 0.000 0.937 77 K CB 1.014 33.557 32.500 0.071 0.000 1.002 77 K HN 0.080 8.378 8.250 0.080 0.000 0.469 78 G N 1.425 110.301 108.800 0.127 0.000 2.346 78 G HA2 -0.190 3.779 3.960 0.014 0.000 0.294 78 G HA3 -0.190 3.722 3.960 -0.080 0.000 0.294 78 G C -2.932 172.013 174.900 0.074 0.000 1.294 78 G CA -0.413 44.700 45.100 0.022 0.000 0.962 78 G HN -0.117 8.273 8.290 0.165 0.000 0.508 79 E N -0.160 120.018 120.200 -0.036 0.000 2.191 79 E HA 0.486 5.091 4.350 0.190 -0.141 0.278 79 E C -1.065 175.524 176.600 -0.018 0.000 0.972 79 E CA -0.744 55.691 56.400 0.058 0.000 0.804 79 E CB 1.907 31.615 29.700 0.013 0.000 1.110 79 E HN -0.003 8.299 8.360 -0.097 0.000 0.394 80 Y N 3.470 123.842 120.300 0.120 0.000 2.326 80 Y HA 0.336 5.149 4.550 0.227 -0.127 0.331 80 Y C -0.643 175.417 175.900 0.268 0.000 0.962 80 Y CA -1.519 56.741 58.100 0.267 0.000 1.167 80 Y CB 1.877 40.596 38.460 0.431 0.000 1.148 80 Y HN 0.955 9.522 8.280 0.478 0.000 0.463 81 S N 4.172 120.049 115.700 0.295 0.000 2.457 81 S HA 0.549 5.064 4.470 -0.154 -0.138 0.289 81 S C -1.104 173.538 174.600 0.071 0.000 1.163 81 S CA 0.076 58.306 58.200 0.048 0.000 1.078 81 S CB 1.006 64.216 63.200 0.018 0.000 0.987 81 S HN 0.124 8.595 8.310 0.269 0.000 0.482 82 F N 1.389 121.229 119.950 -0.184 0.000 2.631 82 F HA 1.093 5.452 4.527 -0.495 -0.129 0.328 82 F C -2.226 173.428 175.800 -0.244 0.000 1.067 82 F CA -2.695 54.979 58.000 -0.543 0.000 0.969 82 F CB 3.466 41.670 39.000 -1.326 0.000 1.332 82 F HN 0.516 8.170 8.300 -1.077 0.000 0.490 83 Y N -7.029 113.229 120.300 -0.071 0.000 2.677 83 Y HA 0.481 5.267 4.550 0.219 -0.105 0.334 83 Y C -2.536 173.502 175.900 0.230 0.000 1.196 83 Y CA -1.928 56.236 58.100 0.106 0.000 1.059 83 Y CB 1.262 39.743 38.460 0.035 0.000 1.315 83 Y HN 0.474 8.320 8.280 -0.723 0.000 0.455 84 C N 2.904 122.510 119.300 0.510 0.000 2.303 84 C HA 0.720 5.604 4.460 0.213 -0.296 0.341 84 C C 1.197 176.386 174.990 0.332 0.000 1.244 84 C CA -2.343 56.877 59.018 0.337 0.000 1.765 84 C CB -0.005 27.925 27.740 0.317 0.000 2.379 84 C HN 0.031 8.618 8.230 0.595 0.000 0.530 85 S N 8.962 124.805 115.700 0.238 0.000 2.359 85 S HA -0.198 4.513 4.470 0.402 0.000 0.224 85 S C 0.353 175.000 174.600 0.078 0.000 1.035 85 S CA 4.199 62.539 58.200 0.232 0.000 1.018 85 S CB -1.513 61.776 63.200 0.147 0.000 0.876 85 S HN 0.188 8.749 8.310 0.123 -0.177 0.448 86 P HA -0.032 4.307 4.420 -0.136 0.000 0.220 86 P C 0.123 177.254 177.300 -0.281 0.000 1.152 86 P CA 1.740 64.708 63.100 -0.220 0.000 0.812 86 P CB -0.076 31.394 31.700 -0.382 0.000 0.792 87 H N -3.032 116.093 119.070 0.092 0.000 2.486 87 H HA 0.364 4.949 4.556 0.048 0.000 0.284 87 H C 0.180 175.561 175.328 0.088 0.000 1.103 87 H CA -1.330 54.763 56.048 0.075 0.000 1.089 87 H CB 0.058 29.870 29.762 0.084 0.000 1.603 87 H HN -0.352 7.929 8.280 0.002 0.000 0.557 88 Q N 1.542 121.445 119.800 0.171 0.000 2.084 88 Q HA -0.275 4.182 4.340 0.195 0.000 0.202 88 Q C 2.234 178.273 176.000 0.066 0.000 0.978 88 Q CA 3.801 59.681 55.803 0.128 0.000 0.844 88 Q CB -0.245 28.508 28.738 0.026 0.000 0.898 88 Q HN -0.648 7.642 8.270 0.133 0.060 0.426 89 G N -0.951 107.877 108.800 0.047 0.000 2.443 89 G HA2 -0.240 3.724 3.960 0.007 0.000 0.219 89 G HA3 -0.240 3.732 3.960 0.021 0.000 0.219 89 G C -0.064 174.864 174.900 0.046 0.000 1.131 89 G CA 0.481 45.598 45.100 0.028 0.000 0.775 89 G HN 0.445 8.764 8.290 0.049 0.000 0.547 90 A N 0.582 123.450 122.820 0.081 0.000 2.067 90 A HA -0.001 4.348 4.320 0.049 0.000 0.219 90 A C 0.629 178.242 177.584 0.048 0.000 1.158 90 A CA 0.106 52.184 52.037 0.068 0.000 0.661 90 A CB -0.057 18.999 19.000 0.093 0.000 0.801 90 A HN -0.688 7.386 8.150 0.116 0.146 0.452 91 G N -2.965 105.872 108.800 0.063 0.000 2.163 91 G HA2 -0.219 3.770 3.960 0.049 0.000 0.213 91 G HA3 -0.219 3.766 3.960 0.042 0.000 0.213 91 G C -0.229 174.727 174.900 0.094 0.000 0.991 91 G CA -0.382 44.753 45.100 0.058 0.000 0.653 91 G HN -0.541 7.628 8.290 0.079 0.168 0.518 92 M N 4.215 123.887 119.600 0.120 0.000 3.254 92 M HA -0.052 4.489 4.480 0.101 0.000 0.257 92 M C -2.263 174.277 176.300 0.399 0.000 1.490 92 M CA 0.823 56.211 55.300 0.146 0.000 1.620 92 M CB -1.155 31.460 32.600 0.026 0.000 1.157 92 M HN -0.560 7.759 8.290 0.123 0.045 0.541 93 V N -2.288 117.847 119.914 0.368 0.000 3.141 93 V HA 0.838 5.226 4.120 0.294 -0.092 0.312 93 V C -1.631 174.457 176.094 -0.010 0.000 1.157 93 V CA -3.208 59.217 62.300 0.207 0.000 1.041 93 V CB 3.804 35.654 31.823 0.046 0.000 1.071 93 V HN -0.133 8.186 8.190 0.275 0.036 0.441 94 G N -1.714 106.675 108.800 -0.684 0.000 2.608 94 G HA2 0.451 4.211 3.960 -0.359 0.000 0.291 94 G HA3 0.451 3.814 3.960 -1.060 -0.039 0.291 94 G C -3.279 170.741 174.900 -1.465 0.000 1.425 94 G CA -0.001 44.511 45.100 -0.980 0.000 0.787 94 G HN -0.055 7.727 8.290 -0.847 0.000 0.484 95 K N 0.074 120.006 120.400 -0.780 0.000 2.553 95 K HA 0.923 5.217 4.320 -0.399 -0.214 0.250 95 K C -2.492 173.980 176.600 -0.213 0.000 0.953 95 K CA -0.767 55.289 56.287 -0.384 0.000 0.800 95 K CB 4.523 36.895 32.500 -0.213 0.000 1.243 95 K HN 0.313 8.314 8.250 -0.416 0.000 0.435 96 V N 7.081 127.000 119.914 0.007 0.000 2.555 96 V HA 0.967 4.845 4.120 -0.748 -0.207 0.302 96 V C -2.053 174.054 176.094 0.021 0.000 1.038 96 V CA -3.536 58.580 62.300 -0.306 0.000 0.887 96 V CB 3.851 35.497 31.823 -0.294 0.000 0.991 96 V HN 0.702 9.068 8.190 0.292 0.000 0.434 97 T N 10.680 125.218 114.554 -0.027 0.000 2.770 97 T HA 0.471 5.120 4.350 0.193 -0.183 0.283 97 T C -0.999 173.759 174.700 0.096 0.000 0.988 97 T CA -0.722 61.434 62.100 0.093 0.000 0.957 97 T CB 1.353 70.249 68.868 0.046 0.000 0.930 97 T HN 0.279 8.437 8.240 -0.137 0.000 0.443 98 V N 9.243 129.255 119.914 0.165 0.000 2.368 98 V HA 0.505 4.888 4.120 0.062 -0.226 0.266 98 V C -0.992 175.160 176.094 0.096 0.000 1.045 98 V CA -0.622 61.743 62.300 0.108 0.000 0.899 98 V CB -0.122 31.778 31.823 0.127 0.000 1.006 98 V HN 0.467 8.831 8.190 0.289 0.000 0.470 99 N N 0.000 118.738 118.700 0.064 0.000 1.763 99 N HA 0.000 4.772 4.740 0.053 0.000 0.220 99 N CA 0.000 53.080 53.050 0.050 0.000 0.885 99 N CB 0.000 38.513 38.487 0.044 0.000 1.341 99 N HN 0.000 8.414 8.380 0.057 0.000 0.667