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 1axx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 D HA 0.000 4.646 4.640 0.010 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 K N -0.599 119.804 120.400 0.005 0.000 2.367 2 K HA 0.104 4.424 4.320 0.001 0.000 0.198 2 K C -0.090 176.516 176.600 0.011 0.000 1.132 2 K CA 0.310 56.599 56.287 0.004 0.000 0.941 2 K CB 0.397 32.897 32.500 -0.000 0.000 1.052 2 K HN -0.011 8.243 8.250 0.007 0.000 0.507 3 D N -0.342 120.073 120.400 0.024 0.000 2.325 3 D HA -0.080 4.603 4.640 0.073 0.000 0.237 3 D C 0.452 176.782 176.300 0.050 0.000 1.328 3 D CA 0.235 54.276 54.000 0.070 0.000 0.918 3 D CB 0.648 41.511 40.800 0.106 0.000 1.156 3 D HN -0.578 7.803 8.370 0.017 0.000 0.485 4 V N -0.087 119.869 119.914 0.070 0.000 3.426 4 V HA -0.163 3.909 4.120 -0.079 0.000 0.136 4 V C -0.049 175.947 176.094 -0.163 0.000 0.973 4 V CA 0.626 62.869 62.300 -0.096 0.000 1.351 4 V CB 0.404 32.082 31.823 -0.242 0.000 0.996 4 V HN -0.166 8.161 8.190 0.229 0.000 0.373 5 K N -2.465 117.733 120.400 -0.337 0.000 3.084 5 K HA 0.181 4.210 4.320 -0.484 0.000 0.172 5 K C -0.788 175.432 176.600 -0.633 0.000 1.078 5 K CA -1.203 54.789 56.287 -0.491 0.000 0.875 5 K CB 0.478 32.768 32.500 -0.349 0.000 1.064 5 K HN -0.169 7.808 8.250 -0.454 0.000 0.597 6 Y N 0.307 120.417 120.300 -0.316 0.000 2.650 6 Y HA -0.146 4.461 4.550 -0.066 -0.096 0.342 6 Y C 0.096 175.942 175.900 -0.089 0.000 1.110 6 Y CA 1.042 59.070 58.100 -0.121 0.000 1.438 6 Y CB -0.600 37.832 38.460 -0.047 0.000 1.181 6 Y HN -0.142 8.097 8.280 -0.069 0.000 0.526 7 Y N 4.608 125.058 120.300 0.251 0.000 2.429 7 Y HA 0.234 4.883 4.550 0.166 0.000 0.342 7 Y C 0.245 176.247 175.900 0.170 0.000 1.004 7 Y CA -1.490 56.727 58.100 0.194 0.000 1.075 7 Y CB 3.216 41.801 38.460 0.207 0.000 1.214 7 Y HN 0.775 9.207 8.280 0.254 0.000 0.455 8 T N -0.561 114.126 114.554 0.222 0.000 2.874 8 T HA 0.140 4.582 4.350 0.153 0.000 0.281 8 T C 0.995 175.773 174.700 0.129 0.000 0.994 8 T CA -1.893 60.263 62.100 0.094 0.000 1.015 8 T CB 1.705 70.515 68.868 -0.098 0.000 1.028 8 T HN 0.493 8.860 8.240 0.211 0.000 0.523 9 L N 1.707 122.990 121.223 0.099 0.000 2.012 9 L HA -0.357 4.045 4.340 0.103 0.000 0.210 9 L C 2.004 178.910 176.870 0.060 0.000 1.073 9 L CA 4.083 58.974 54.840 0.085 0.000 0.748 9 L CB -1.322 40.777 42.059 0.066 0.000 0.891 9 L HN 0.681 8.966 8.230 0.093 0.000 0.431 10 E N -1.825 118.397 120.200 0.036 0.000 2.058 10 E HA -0.523 3.833 4.350 0.009 0.000 0.194 10 E C 1.726 178.332 176.600 0.009 0.000 0.997 10 E CA 3.461 59.869 56.400 0.014 0.000 0.801 10 E CB -0.360 29.341 29.700 0.001 0.000 0.746 10 E HN 0.157 8.536 8.360 0.032 0.000 0.450 11 E N -0.547 119.672 120.200 0.032 0.000 2.038 11 E HA -0.331 4.013 4.350 -0.009 0.000 0.195 11 E C 2.865 179.483 176.600 0.031 0.000 1.000 11 E CA 2.924 59.345 56.400 0.036 0.000 0.803 11 E CB -0.129 29.638 29.700 0.111 0.000 0.750 11 E HN -0.875 7.511 8.360 0.043 0.000 0.448 12 I N 0.214 120.833 120.570 0.083 0.000 2.208 12 I HA -0.516 3.690 4.170 0.060 0.000 0.245 12 I C 2.324 178.473 176.117 0.054 0.000 1.097 12 I CA 3.944 65.315 61.300 0.118 0.000 1.363 12 I CB -0.077 38.062 38.000 0.230 0.000 1.051 12 I HN 0.309 8.593 8.210 0.124 0.000 0.413 13 Q N -0.975 118.844 119.800 0.032 0.000 2.291 13 Q HA -0.270 4.235 4.340 0.018 -0.155 0.206 13 Q C 0.928 176.893 176.000 -0.058 0.000 0.976 13 Q CA 2.487 58.290 55.803 0.000 0.000 0.875 13 Q CB -0.326 28.416 28.738 0.006 0.000 0.927 13 Q HN 0.205 8.321 8.270 0.044 0.180 0.450 14 K N -4.331 116.004 120.400 -0.109 0.000 2.243 14 K HA -0.058 4.163 4.320 -0.166 0.000 0.201 14 K C 1.399 177.786 176.600 -0.354 0.000 1.051 14 K CA 0.141 56.302 56.287 -0.210 0.000 0.970 14 K CB 0.265 32.630 32.500 -0.226 0.000 0.755 14 K HN -0.448 7.576 8.250 -0.081 0.177 0.465 15 H N 1.560 120.369 119.070 -0.435 0.000 2.983 15 H HA 0.027 4.218 4.556 -0.608 0.000 0.222 15 H C -1.882 173.243 175.328 -0.338 0.000 1.828 15 H CA 0.639 56.293 56.048 -0.656 0.000 1.309 15 H CB -1.969 26.856 29.762 -1.562 0.000 1.644 15 H HN -0.349 7.691 8.280 -0.184 0.129 0.561 16 K N -1.331 118.987 120.400 -0.137 0.000 3.413 16 K HA 0.501 4.931 4.320 -0.017 -0.121 0.180 16 K C -1.435 175.126 176.600 -0.065 0.000 1.038 16 K CA -0.977 55.279 56.287 -0.052 0.000 0.864 16 K CB 0.735 33.231 32.500 -0.005 0.000 0.739 16 K HN -0.298 7.754 8.250 -0.195 0.081 0.477 17 D N -0.954 119.389 120.400 -0.094 0.000 2.779 17 D HA 0.259 4.869 4.640 -0.051 0.000 0.331 17 D C -0.451 175.801 176.300 -0.080 0.000 1.331 17 D CA -0.621 53.333 54.000 -0.078 0.000 0.866 17 D CB 2.543 43.291 40.800 -0.086 0.000 1.409 17 D HN -0.408 7.888 8.370 -0.124 0.000 0.486 18 S N -1.163 114.499 115.700 -0.062 0.000 4.158 18 S HA -0.381 4.064 4.470 -0.042 0.000 0.535 18 S C -0.655 173.925 174.600 -0.032 0.000 1.843 18 S CA 2.676 60.845 58.200 -0.051 0.000 4.225 18 S CB -0.146 63.013 63.200 -0.068 0.000 0.460 18 S HN 0.187 8.464 8.310 -0.055 0.000 0.454 19 K N 0.871 121.253 120.400 -0.031 0.000 3.360 19 K HA 0.088 4.409 4.320 0.002 0.000 0.179 19 K C -1.933 174.675 176.600 0.014 0.000 1.034 19 K CA 0.289 56.575 56.287 -0.003 0.000 0.938 19 K CB 1.374 33.877 32.500 0.006 0.000 0.696 19 K HN -0.009 8.180 8.250 -0.053 0.029 0.437 20 S N 1.483 117.179 115.700 -0.007 0.000 2.789 20 S HA 0.340 4.876 4.470 0.110 0.000 0.286 20 S C -1.699 172.919 174.600 0.030 0.000 1.153 20 S CA -0.379 57.836 58.200 0.025 0.000 1.084 20 S CB 2.171 65.335 63.200 -0.061 0.000 1.036 20 S HN 0.261 8.442 8.310 -0.039 0.105 0.484 21 T N 8.946 123.583 114.554 0.139 0.000 2.874 21 T HA 0.275 4.687 4.350 0.103 0.000 0.321 21 T C -1.364 173.544 174.700 0.347 0.000 1.075 21 T CA 0.444 62.638 62.100 0.156 0.000 0.966 21 T CB 0.452 69.374 68.868 0.089 0.000 1.001 21 T HN -0.077 8.272 8.240 0.182 0.000 0.476 22 W N 7.320 128.627 121.300 0.012 0.000 2.390 22 W HA 0.485 5.253 4.660 -0.018 -0.118 0.362 22 W C -1.166 175.349 176.519 -0.006 0.000 1.206 22 W CA -2.415 54.922 57.345 -0.013 0.000 1.355 22 W CB 2.153 31.579 29.460 -0.057 0.000 1.278 22 W HN 0.866 9.230 8.180 0.307 0.000 0.653 23 V N -5.817 114.213 119.914 0.192 0.000 2.932 23 V HA 0.464 4.660 4.120 0.126 0.000 0.307 23 V C -2.066 174.084 176.094 0.094 0.000 1.147 23 V CA -2.175 60.196 62.300 0.118 0.000 0.951 23 V CB 3.137 34.996 31.823 0.060 0.000 1.031 23 V HN 0.631 8.894 8.190 0.122 0.000 0.426 24 I N -0.375 120.240 120.570 0.074 0.000 2.331 24 I HA 0.431 4.607 4.170 0.010 0.000 0.292 24 I C -1.876 174.259 176.117 0.030 0.000 0.998 24 I CA -1.142 60.181 61.300 0.039 0.000 1.267 24 I CB 0.814 38.837 38.000 0.037 0.000 1.386 24 I HN -0.245 8.008 8.210 0.071 0.000 0.476 25 L N 7.341 128.609 121.223 0.074 0.000 2.406 25 L HA 0.562 4.855 4.340 -0.078 0.000 0.270 25 L C -0.523 176.448 176.870 0.168 0.000 0.982 25 L CA -0.871 53.990 54.840 0.034 0.000 0.843 25 L CB 1.638 43.631 42.059 -0.111 0.000 1.225 25 L HN -0.392 7.891 8.230 0.088 0.000 0.412 26 H N -0.666 118.352 119.070 -0.087 0.000 1.452 26 H HA -0.261 4.131 4.556 -0.273 0.000 0.090 26 H C 0.135 175.357 175.328 -0.177 0.000 2.273 26 H CA 1.591 57.545 56.048 -0.157 0.000 1.901 26 H CB -0.443 29.309 29.762 -0.018 0.000 2.257 26 H HN 0.639 8.769 8.280 -0.250 0.000 0.961 27 H N 2.287 121.446 119.070 0.148 0.000 3.332 27 H HA -0.067 4.519 4.556 0.049 0.000 0.235 27 H C -0.799 174.505 175.328 -0.040 0.000 1.633 27 H CA 0.185 56.265 56.048 0.054 0.000 1.288 27 H CB -1.444 28.355 29.762 0.063 0.000 1.547 27 H HN 0.184 8.530 8.280 0.109 0.000 0.622 28 K N -4.330 116.037 120.400 -0.056 0.000 2.660 28 K HA 0.248 4.413 4.320 -0.259 0.000 0.285 28 K C -2.876 173.420 176.600 -0.506 0.000 0.997 28 K CA -1.278 54.819 56.287 -0.318 0.000 0.861 28 K CB 2.740 34.982 32.500 -0.430 0.000 1.469 28 K HN -0.139 8.006 8.250 -0.041 0.080 0.395 29 V N -0.142 119.399 119.914 -0.622 0.000 2.513 29 V HA 0.281 4.192 4.120 -0.347 0.000 0.299 29 V C -1.422 174.202 176.094 -0.784 0.000 1.035 29 V CA -0.910 61.077 62.300 -0.522 0.000 0.889 29 V CB 2.313 33.975 31.823 -0.268 0.000 0.988 29 V HN 0.277 8.011 8.190 -0.594 0.099 0.440 30 Y N 4.574 124.688 120.300 -0.310 0.000 2.361 30 Y HA 0.397 4.943 4.550 -0.302 -0.177 0.337 30 Y C -1.527 174.087 175.900 -0.476 0.000 0.965 30 Y CA -1.744 56.163 58.100 -0.323 0.000 1.091 30 Y CB 3.154 41.485 38.460 -0.216 0.000 1.182 30 Y HN 0.698 8.881 8.280 -0.161 0.000 0.450 31 D N 2.210 122.363 120.400 -0.411 0.000 2.277 31 D HA 0.146 4.441 4.640 -0.574 0.000 0.249 31 D C -1.652 174.579 176.300 -0.116 0.000 1.134 31 D CA 0.219 53.964 54.000 -0.426 0.000 0.863 31 D CB 1.371 41.927 40.800 -0.407 0.000 1.143 31 D HN -0.183 8.048 8.370 -0.233 0.000 0.458 32 L N 2.960 124.161 121.223 -0.036 0.000 3.289 32 L HA 0.450 4.624 4.340 -0.276 0.000 0.291 32 L C 1.685 178.592 176.870 0.060 0.000 1.279 32 L CA -1.227 53.569 54.840 -0.072 0.000 1.025 32 L CB 0.246 42.283 42.059 -0.036 0.000 1.413 32 L HN -0.160 8.115 8.230 0.075 0.000 0.593 33 T N 4.701 119.333 114.554 0.130 0.000 2.788 33 T HA -0.232 4.193 4.350 0.126 0.000 0.268 33 T C 1.041 175.811 174.700 0.116 0.000 1.044 33 T CA 4.455 66.642 62.100 0.146 0.000 1.139 33 T CB -0.191 68.803 68.868 0.211 0.000 0.867 33 T HN 0.800 9.551 8.240 0.151 -0.421 0.454 34 K N -1.118 119.366 120.400 0.140 0.000 2.437 34 K HA 0.150 4.539 4.320 0.115 0.000 0.205 34 K C -0.563 176.159 176.600 0.203 0.000 1.026 34 K CA -0.226 56.151 56.287 0.150 0.000 1.153 34 K CB 0.101 32.699 32.500 0.163 0.000 0.863 34 K HN 0.015 8.358 8.250 0.154 0.000 0.502 35 F N 0.301 120.208 119.950 -0.072 0.000 2.728 35 F HA 0.219 4.728 4.527 -0.030 0.000 0.314 35 F C -0.243 175.514 175.800 -0.072 0.000 1.094 35 F CA -1.496 56.418 58.000 -0.144 0.000 1.217 35 F CB 1.827 40.471 39.000 -0.593 0.000 1.056 35 F HN -0.181 7.986 8.300 0.135 0.214 0.577 36 L N 0.272 121.426 121.223 -0.115 0.000 1.963 36 L HA -0.505 3.715 4.340 -0.199 0.000 0.220 36 L C 2.054 178.822 176.870 -0.170 0.000 1.076 36 L CA 4.387 59.138 54.840 -0.147 0.000 0.772 36 L CB -0.877 41.154 42.059 -0.047 0.000 0.892 36 L HN -0.657 7.570 8.230 -0.004 0.000 0.435 37 E N -2.729 117.411 120.200 -0.100 0.000 2.072 37 E HA -0.319 3.989 4.350 -0.071 0.000 0.190 37 E C 1.329 177.858 176.600 -0.118 0.000 0.982 37 E CA 2.468 58.820 56.400 -0.079 0.000 0.803 37 E CB -0.268 29.414 29.700 -0.030 0.000 0.755 37 E HN 0.199 8.525 8.360 -0.056 0.000 0.453 38 E N -1.968 118.161 120.200 -0.119 0.000 2.130 38 E HA -0.286 4.063 4.350 -0.001 0.000 0.196 38 E C 0.458 176.910 176.600 -0.246 0.000 0.998 38 E CA 1.527 57.886 56.400 -0.068 0.000 0.806 38 E CB -0.061 29.736 29.700 0.161 0.000 0.738 38 E HN -0.242 8.070 8.360 -0.080 0.000 0.459 39 H N 2.023 120.526 119.070 -0.945 0.000 3.237 39 H HA -0.021 3.796 4.556 -1.232 0.000 0.270 39 H C -1.388 173.756 175.328 -0.307 0.000 0.900 39 H CA -1.554 53.886 56.048 -1.013 0.000 1.415 39 H CB 0.325 29.425 29.762 -1.102 0.000 1.484 39 H HN -0.081 7.553 8.280 -0.886 0.115 0.540 40 P HA -0.065 4.245 4.420 -0.183 0.000 0.252 40 P C -0.961 176.073 177.300 -0.443 0.000 1.694 40 P CA 0.562 63.509 63.100 -0.256 0.000 1.163 40 P CB -1.611 30.036 31.700 -0.088 0.000 1.934 41 G N 1.587 110.110 108.800 -0.461 0.000 3.724 41 G HA2 -0.052 3.765 3.960 -0.237 0.000 0.212 41 G HA3 -0.052 3.547 3.960 -0.600 0.000 0.212 41 G C -1.394 173.410 174.900 -0.160 0.000 0.928 41 G CA 0.294 45.157 45.100 -0.396 0.000 0.879 41 G HN 0.395 8.432 8.290 -0.355 0.040 0.424 42 G N -0.882 107.872 108.800 -0.076 0.000 2.357 42 G HA2 -0.152 3.791 3.960 -0.029 0.000 0.643 42 G HA3 -0.152 3.826 3.960 0.029 0.000 0.643 42 G C -1.931 173.029 174.900 0.101 0.000 1.358 42 G CA -0.363 44.753 45.100 0.026 0.000 0.986 42 G HN -0.502 7.545 8.290 -0.213 0.115 0.620 43 E N 1.400 121.607 120.200 0.011 0.000 2.042 43 E HA -0.258 4.173 4.350 -0.052 -0.112 0.189 43 E C 1.765 178.366 176.600 0.002 0.000 0.974 43 E CA 2.427 58.817 56.400 -0.017 0.000 0.806 43 E CB 0.305 29.991 29.700 -0.024 0.000 0.769 43 E HN 0.331 8.689 8.360 -0.004 0.000 0.451 44 E N -1.169 119.038 120.200 0.011 0.000 2.038 44 E HA -0.278 4.076 4.350 0.006 0.000 0.195 44 E C 2.088 178.703 176.600 0.024 0.000 1.000 44 E CA 3.332 59.739 56.400 0.012 0.000 0.803 44 E CB -0.437 29.269 29.700 0.010 0.000 0.750 44 E HN 0.342 8.706 8.360 0.007 0.000 0.448 45 V N -3.560 116.381 119.914 0.045 0.000 2.453 45 V HA -0.295 3.857 4.120 0.052 0.000 0.252 45 V C 1.329 177.458 176.094 0.058 0.000 1.068 45 V CA 2.984 65.324 62.300 0.066 0.000 1.070 45 V CB -0.947 30.939 31.823 0.104 0.000 0.664 45 V HN 0.020 8.238 8.190 0.047 0.000 0.461 46 L N -1.686 119.547 121.223 0.016 0.000 2.202 46 L HA 0.007 4.319 4.340 -0.046 0.000 0.205 46 L C 1.759 178.614 176.870 -0.024 0.000 1.083 46 L CA 1.784 56.585 54.840 -0.064 0.000 0.790 46 L CB -0.158 41.754 42.059 -0.245 0.000 0.942 46 L HN -0.335 7.737 8.230 0.023 0.171 0.452 47 R N -2.058 118.437 120.500 -0.009 0.000 2.297 47 R HA -0.183 4.163 4.340 0.011 0.000 0.197 47 R C 1.710 178.018 176.300 0.014 0.000 0.943 47 R CA 1.398 57.501 56.100 0.005 0.000 1.038 47 R CB -0.150 30.151 30.300 0.002 0.000 0.957 47 R HN 0.183 8.257 8.270 -0.008 0.191 0.484 48 E N -1.264 118.946 120.200 0.018 0.000 2.065 48 E HA -0.253 4.107 4.350 0.016 0.000 0.201 48 E C 1.118 177.731 176.600 0.022 0.000 1.016 48 E CA 2.613 59.025 56.400 0.021 0.000 0.818 48 E CB -0.000 29.717 29.700 0.029 0.000 0.749 48 E HN -0.021 8.306 8.360 0.018 0.044 0.453 49 Q N -3.303 116.514 119.800 0.028 0.000 2.240 49 Q HA 0.028 4.382 4.340 0.024 0.000 0.194 49 Q C -0.458 175.560 176.000 0.030 0.000 0.982 49 Q CA -0.088 55.733 55.803 0.029 0.000 0.842 49 Q CB 1.045 29.805 28.738 0.036 0.000 0.941 49 Q HN 0.050 8.339 8.270 0.031 0.000 0.516 50 A N -3.435 119.409 122.820 0.040 0.000 2.507 50 A HA -0.374 4.101 4.320 0.070 -0.113 0.684 50 A C 0.204 177.825 177.584 0.061 0.000 0.218 50 A CA 0.529 52.600 52.037 0.056 0.000 0.164 50 A CB -0.373 18.655 19.000 0.046 0.000 3.954 50 A HN -0.078 8.096 8.150 0.040 0.000 0.547 51 G N -0.091 108.767 108.800 0.097 0.000 2.396 51 G HA2 -0.448 3.605 3.960 0.155 0.000 0.288 51 G HA3 -0.448 3.554 3.960 0.070 0.000 0.288 51 G C -0.981 173.961 174.900 0.070 0.000 0.926 51 G CA 1.009 46.168 45.100 0.099 0.000 1.211 51 G HN 0.412 8.673 8.290 0.136 0.110 0.496 52 G N -1.306 107.535 108.800 0.069 0.000 2.506 52 G HA2 -0.017 3.973 3.960 0.049 0.000 0.292 52 G HA3 -0.017 3.967 3.960 0.040 0.000 0.292 52 G C -2.645 172.280 174.900 0.042 0.000 1.425 52 G CA -0.638 44.492 45.100 0.049 0.000 0.788 52 G HN -0.897 7.440 8.290 0.080 0.000 0.490 53 D N 0.574 120.989 120.400 0.026 0.000 2.356 53 D HA -0.159 4.653 4.640 0.002 -0.170 0.272 53 D C 0.246 176.557 176.300 0.018 0.000 1.337 53 D CA 1.153 55.158 54.000 0.009 0.000 0.970 53 D CB -0.699 40.096 40.800 -0.009 0.000 1.092 53 D HN 0.305 8.690 8.370 0.025 0.000 0.516 54 A N 6.914 129.748 122.820 0.024 0.000 2.275 54 A HA 0.101 4.455 4.320 0.057 0.000 0.212 54 A C 0.630 178.253 177.584 0.065 0.000 1.201 54 A CA 0.555 52.621 52.037 0.049 0.000 0.843 54 A CB 0.914 19.946 19.000 0.053 0.000 0.873 54 A HN 0.065 8.226 8.150 0.018 0.000 0.492 55 T N 3.388 117.940 114.554 -0.003 0.000 2.635 55 T HA -0.530 3.813 4.350 -0.012 0.000 0.267 55 T C 1.672 176.411 174.700 0.065 0.000 1.040 55 T CA 5.367 67.442 62.100 -0.041 0.000 1.156 55 T CB -0.817 67.903 68.868 -0.247 0.000 0.863 55 T HN -0.314 7.923 8.240 -0.032 -0.016 0.430 56 E N 0.629 120.844 120.200 0.025 0.000 2.086 56 E HA -0.507 3.863 4.350 0.033 0.000 0.200 56 E C 2.236 178.889 176.600 0.090 0.000 1.012 56 E CA 3.850 60.277 56.400 0.044 0.000 0.812 56 E CB -0.694 29.021 29.700 0.025 0.000 0.743 56 E HN -0.201 8.474 8.360 -0.007 -0.319 0.453 57 N N -0.532 118.236 118.700 0.113 0.000 2.106 57 N HA -0.264 4.534 4.740 0.095 0.000 0.188 57 N C 2.079 177.716 175.510 0.212 0.000 1.029 57 N CA 3.185 56.315 53.050 0.134 0.000 0.848 57 N CB -0.204 38.358 38.487 0.126 0.000 1.007 57 N HN -0.163 8.184 8.380 0.098 0.092 0.423 58 F N 1.420 121.434 119.950 0.108 0.000 2.126 58 F HA -0.359 4.388 4.527 0.368 0.000 0.299 58 F C 2.096 178.044 175.800 0.246 0.000 1.096 58 F CA 3.841 61.954 58.000 0.188 0.000 1.255 58 F CB 0.329 39.336 39.000 0.012 0.000 0.997 58 F HN 0.489 8.997 8.300 0.348 0.000 0.479 59 E N -1.175 119.119 120.200 0.157 0.000 2.158 59 E HA -0.268 4.040 4.350 -0.070 0.000 0.191 59 E C 2.270 178.879 176.600 0.014 0.000 0.982 59 E CA 2.435 58.865 56.400 0.049 0.000 0.823 59 E CB -0.465 29.308 29.700 0.123 0.000 0.766 59 E HN 0.226 8.734 8.360 0.272 0.015 0.468 60 D N 0.677 121.100 120.400 0.037 0.000 2.103 60 D HA -0.295 4.353 4.640 0.013 0.000 0.190 60 D C 2.064 178.354 176.300 -0.017 0.000 0.997 60 D CA 2.880 56.890 54.000 0.016 0.000 0.833 60 D CB -0.004 40.814 40.800 0.030 0.000 0.961 60 D HN 0.123 8.429 8.370 0.072 0.107 0.447 61 V N -1.596 118.301 119.914 -0.029 0.000 2.970 61 V HA -0.218 3.846 4.120 -0.094 0.000 0.260 61 V C 1.446 177.447 176.094 -0.154 0.000 1.100 61 V CA 1.635 63.871 62.300 -0.107 0.000 1.122 61 V CB 0.167 31.891 31.823 -0.165 0.000 0.721 61 V HN -0.435 7.765 8.190 0.016 0.000 0.483 62 G N -2.096 106.624 108.800 -0.134 0.000 2.990 62 G HA2 -0.475 3.495 3.960 -0.117 0.000 0.225 62 G HA3 -0.475 3.426 3.960 -0.099 0.000 0.225 62 G C -1.102 173.668 174.900 -0.216 0.000 1.304 62 G CA 0.265 45.279 45.100 -0.144 0.000 0.816 62 G HN -0.539 7.575 8.290 -0.099 0.116 0.528 63 H N -1.375 117.499 119.070 -0.327 0.000 4.560 63 H HA -0.387 4.073 4.556 -0.161 0.000 0.259 63 H C -1.072 174.174 175.328 -0.136 0.000 0.556 63 H CA 0.735 56.621 56.048 -0.269 0.000 0.698 63 H CB -0.045 29.426 29.762 -0.485 0.000 1.001 63 H HN -0.020 8.012 8.280 -0.249 0.098 0.304 64 S N 1.601 117.345 115.700 0.073 0.000 2.624 64 S HA 0.082 4.568 4.470 0.027 0.000 0.263 64 S C 1.185 175.835 174.600 0.084 0.000 1.287 64 S CA -0.048 58.185 58.200 0.055 0.000 0.990 64 S CB 0.728 63.954 63.200 0.043 0.000 0.950 64 S HN 0.142 8.511 8.310 0.097 0.000 0.561 65 T N 2.628 117.217 114.554 0.059 0.000 2.833 65 T HA -0.241 4.152 4.350 0.071 0.000 0.269 65 T C 1.345 176.082 174.700 0.062 0.000 1.054 65 T CA 3.156 65.291 62.100 0.058 0.000 1.135 65 T CB -0.356 68.534 68.868 0.037 0.000 0.869 65 T HN 0.402 8.667 8.240 0.042 0.000 0.466 66 D N -0.086 120.352 120.400 0.063 0.000 2.154 66 D HA -0.369 4.296 4.640 0.041 0.000 0.190 66 D C 1.871 178.222 176.300 0.086 0.000 1.003 66 D CA 4.392 58.431 54.000 0.065 0.000 0.849 66 D CB -0.781 40.063 40.800 0.073 0.000 0.942 66 D HN 0.267 8.671 8.370 0.056 0.000 0.446 67 A N -1.499 121.409 122.820 0.146 0.000 1.908 67 A HA -0.270 4.158 4.320 0.179 0.000 0.218 67 A C 2.144 179.793 177.584 0.107 0.000 1.181 67 A CA 3.002 55.151 52.037 0.187 0.000 0.627 67 A CB -0.553 18.648 19.000 0.335 0.000 0.818 67 A HN -0.354 7.890 8.150 0.158 0.000 0.445 68 R N -2.244 118.326 120.500 0.118 0.000 2.120 68 R HA -0.366 4.004 4.340 0.050 0.000 0.234 68 R C 2.712 178.999 176.300 -0.021 0.000 1.123 68 R CA 3.663 59.798 56.100 0.058 0.000 0.975 68 R CB -0.235 30.107 30.300 0.070 0.000 0.866 68 R HN -0.409 7.809 8.270 0.128 0.130 0.446 69 E N 0.267 120.459 120.200 -0.014 0.000 2.060 69 E HA -0.196 4.129 4.350 -0.043 0.000 0.189 69 E C 2.484 179.030 176.600 -0.089 0.000 0.974 69 E CA 2.714 59.089 56.400 -0.042 0.000 0.808 69 E CB 0.038 29.721 29.700 -0.027 0.000 0.768 69 E HN -0.411 7.854 8.360 0.014 0.103 0.453 70 L N 0.055 121.229 121.223 -0.082 0.000 2.079 70 L HA -0.381 3.833 4.340 -0.211 0.000 0.210 70 L C 1.665 178.402 176.870 -0.220 0.000 1.081 70 L CA 2.818 57.567 54.840 -0.152 0.000 0.752 70 L CB -0.088 41.944 42.059 -0.046 0.000 0.896 70 L HN 0.361 8.574 8.230 -0.029 0.000 0.433 71 S N -1.739 113.834 115.700 -0.212 0.000 2.359 71 S HA -0.433 3.747 4.470 -0.485 0.000 0.223 71 S C 2.436 176.894 174.600 -0.236 0.000 1.039 71 S CA 3.496 61.421 58.200 -0.458 0.000 1.042 71 S CB -0.370 62.411 63.200 -0.698 0.000 0.915 71 S HN 0.355 8.456 8.310 -0.150 0.119 0.439 72 K N 1.246 121.596 120.400 -0.083 0.000 2.063 72 K HA -0.255 4.177 4.320 0.188 0.000 0.208 72 K C 2.822 179.377 176.600 -0.075 0.000 1.048 72 K CA 2.849 59.148 56.287 0.020 0.000 0.928 72 K CB -0.114 32.372 32.500 -0.024 0.000 0.713 72 K HN -0.267 7.793 8.250 -0.118 0.119 0.442 73 T N -0.158 114.261 114.554 -0.225 0.000 2.897 73 T HA -0.236 3.958 4.350 -0.261 0.000 0.271 73 T C 0.469 174.862 174.700 -0.512 0.000 1.084 73 T CA 3.155 65.026 62.100 -0.381 0.000 1.123 73 T CB -0.048 68.528 68.868 -0.486 0.000 0.865 73 T HN -0.408 7.624 8.240 -0.230 0.071 0.496 74 Y N -3.401 116.828 120.300 -0.119 0.000 2.458 74 Y HA 0.011 4.489 4.550 -0.119 0.000 0.256 74 Y C -0.939 174.983 175.900 0.037 0.000 1.159 74 Y CA -0.572 57.472 58.100 -0.094 0.000 1.261 74 Y CB 0.456 38.787 38.460 -0.215 0.000 1.119 74 Y HN -0.359 7.615 8.280 -0.176 0.200 0.524 75 I N 1.218 121.881 120.570 0.156 0.000 2.578 75 I HA -0.262 3.972 4.170 -0.150 -0.153 0.286 75 I C 0.463 176.489 176.117 -0.152 0.000 1.126 75 I CA 1.107 62.387 61.300 -0.033 0.000 1.380 75 I CB 0.072 38.041 38.000 -0.052 0.000 1.408 75 I HN -0.486 7.575 8.210 0.082 0.198 0.532 76 I N 5.436 125.849 120.570 -0.262 0.000 2.703 76 I HA 0.056 4.133 4.170 -0.154 0.000 0.259 76 I C -0.166 175.830 176.117 -0.200 0.000 1.151 76 I CA 0.108 61.267 61.300 -0.235 0.000 1.470 76 I CB 0.721 38.484 38.000 -0.396 0.000 1.112 76 I HN 0.168 8.155 8.210 -0.372 0.000 0.437 77 G N -2.224 106.406 108.800 -0.283 0.000 2.393 77 G HA2 0.142 3.891 3.960 -0.353 0.000 0.264 77 G HA3 0.142 4.027 3.960 -0.299 -0.104 0.264 77 G C -2.976 171.676 174.900 -0.414 0.000 1.221 77 G CA 0.562 45.463 45.100 -0.332 0.000 0.912 77 G HN -0.905 7.162 8.290 -0.371 0.000 0.483 78 E N -1.194 118.705 120.200 -0.502 0.000 2.423 78 E HA 0.408 4.551 4.350 -0.345 0.000 0.269 78 E C -2.127 174.395 176.600 -0.130 0.000 0.948 78 E CA -1.870 54.257 56.400 -0.455 0.000 0.802 78 E CB 4.181 33.402 29.700 -0.798 0.000 1.339 78 E HN 0.193 8.092 8.360 -0.533 0.141 0.445 79 L N 1.956 123.202 121.223 0.039 0.000 2.360 79 L HA 0.158 4.747 4.340 0.200 -0.129 0.276 79 L C -0.269 176.822 176.870 0.370 0.000 1.121 79 L CA -0.563 54.392 54.840 0.191 0.000 0.845 79 L CB 0.277 42.419 42.059 0.138 0.000 1.143 79 L HN 0.234 8.469 8.230 0.007 0.000 0.452 80 H N 8.795 128.023 119.070 0.263 0.000 3.092 80 H HA -0.121 4.635 4.556 0.334 0.000 0.332 80 H C -0.236 175.162 175.328 0.117 0.000 1.029 80 H CA 1.415 57.598 56.048 0.226 0.000 1.376 80 H CB 1.327 31.177 29.762 0.146 0.000 1.329 80 H HN 0.470 8.910 8.280 0.427 0.096 0.598 81 P HA -0.144 4.219 4.420 -0.094 0.000 0.228 81 P C 0.583 177.830 177.300 -0.088 0.000 1.151 81 P CA 1.306 64.273 63.100 -0.223 0.000 0.770 81 P CB 0.242 31.696 31.700 -0.410 0.000 0.786 82 D N 1.023 121.426 120.400 0.006 0.000 2.156 82 D HA -0.303 4.375 4.640 0.065 0.000 0.190 82 D C 1.368 177.722 176.300 0.089 0.000 0.998 82 D CA 2.965 57.035 54.000 0.116 0.000 0.842 82 D CB -0.065 40.913 40.800 0.297 0.000 0.974 82 D HN -0.559 7.745 8.370 -0.012 0.058 0.447 83 D N -0.928 119.542 120.400 0.117 0.000 2.504 83 D HA 0.090 4.774 4.640 0.074 0.000 0.243 83 D C -0.285 176.067 176.300 0.086 0.000 1.203 83 D CA -0.326 53.729 54.000 0.092 0.000 0.847 83 D CB -0.459 40.400 40.800 0.097 0.000 0.973 83 D HN -0.238 8.232 8.370 0.167 0.000 0.490 84 R N -1.611 118.933 120.500 0.073 0.000 2.221 84 R HA 0.072 4.479 4.340 0.111 0.000 0.195 84 R C 1.590 177.924 176.300 0.057 0.000 0.956 84 R CA 0.745 56.891 56.100 0.077 0.000 1.064 84 R CB 0.977 31.310 30.300 0.054 0.000 1.049 84 R HN -0.211 7.960 8.270 0.057 0.133 0.534 85 S N 0.153 115.874 115.700 0.035 0.000 2.440 85 S HA -0.218 4.265 4.470 0.023 0.000 0.240 85 S C 0.376 174.998 174.600 0.037 0.000 1.014 85 S CA 3.065 61.282 58.200 0.028 0.000 0.980 85 S CB 0.080 63.291 63.200 0.019 0.000 0.775 85 S HN -0.481 7.846 8.310 0.029 0.000 0.499 86 K N 0.219 120.646 120.400 0.046 0.000 2.920 86 K HA 0.186 4.532 4.320 0.044 0.000 0.175 86 K C -0.470 176.162 176.600 0.053 0.000 1.099 86 K CA -1.015 55.299 56.287 0.045 0.000 0.939 86 K CB -0.266 32.256 32.500 0.036 0.000 1.148 86 K HN -0.680 7.563 8.250 0.051 0.037 0.613 87 I N 1.804 122.416 120.570 0.070 0.000 2.315 87 I HA -0.310 3.901 4.170 0.069 0.000 0.251 87 I C 0.441 176.576 176.117 0.030 0.000 1.125 87 I CA 0.275 61.615 61.300 0.067 0.000 1.392 87 I CB -0.000 38.070 38.000 0.117 0.000 1.065 87 I HN -0.568 7.690 8.210 0.079 0.000 0.424 88 A N 0.143 122.982 122.820 0.032 0.000 2.561 88 A HA -0.089 4.238 4.320 0.012 0.000 0.251 88 A C -0.607 176.987 177.584 0.016 0.000 1.062 88 A CA 0.525 52.573 52.037 0.020 0.000 0.761 88 A CB 0.208 19.222 19.000 0.024 0.000 0.986 88 A HN -0.465 7.680 8.150 0.041 0.030 0.510 89 K N 3.503 123.907 120.400 0.007 0.000 2.701 89 K HA 0.345 4.674 4.320 0.015 0.000 0.212 89 K C -2.429 174.176 176.600 0.007 0.000 1.035 89 K CA -2.892 53.400 56.287 0.009 0.000 1.048 89 K CB 1.128 33.631 32.500 0.005 0.000 1.234 89 K HN -0.040 8.210 8.250 -0.001 0.000 0.540 90 P HA 0.145 4.570 4.420 0.009 0.000 0.270 90 P C -0.616 176.691 177.300 0.011 0.000 1.242 90 P CA 0.073 63.179 63.100 0.010 0.000 0.768 90 P CB 0.849 32.556 31.700 0.011 0.000 0.820 91 S N 1.767 117.473 115.700 0.011 0.000 2.911 91 S HA 0.184 4.662 4.470 0.013 0.000 0.319 91 S C -1.359 173.249 174.600 0.013 0.000 1.154 91 S CA -0.824 57.384 58.200 0.012 0.000 0.857 91 S CB 1.812 65.020 63.200 0.013 0.000 1.279 91 S HN -0.004 8.312 8.310 0.010 0.000 0.593 92 E N 1.340 121.549 120.200 0.015 0.000 2.392 92 E HA 0.080 4.439 4.350 0.014 0.000 0.264 92 E C -0.137 176.474 176.600 0.019 0.000 1.024 92 E CA 0.310 56.720 56.400 0.016 0.000 0.903 92 E CB 0.766 30.476 29.700 0.017 0.000 0.963 92 E HN 0.285 8.654 8.360 0.016 0.000 0.432 93 T N 2.093 116.658 114.554 0.018 0.000 2.953 93 T HA 0.069 4.432 4.350 0.022 0.000 0.247 93 T C -0.071 174.643 174.700 0.024 0.000 1.029 93 T CA 0.612 62.724 62.100 0.020 0.000 1.144 93 T CB 0.692 69.570 68.868 0.016 0.000 0.870 93 T HN 0.097 8.347 8.240 0.016 0.000 0.446 94 L N 0.000 121.235 121.223 0.020 0.000 2.949 94 L HA 0.000 4.431 4.340 0.017 -0.081 0.249 94 L CA 0.000 54.852 54.840 0.020 0.000 0.813 94 L CB 0.000 42.075 42.059 0.027 0.000 0.961 94 L HN 0.000 8.694 8.230 0.017 -0.453 0.502