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 2kw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MSTPLTGKPG ALPANLDDMK VAELKQELKL RSLPVSGTKT DATA SEQUENCE ELIERLRAYQ DQISPVPGAP KAPAA 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 4.532 4.480 0.087 0.000 0.000 1 M C 0.000 176.349 176.300 0.082 0.000 0.000 1 M CA 0.000 55.343 55.300 0.071 0.000 0.000 1 M CB 0.000 32.643 32.600 0.072 0.000 0.000 2 G N 1.283 110.166 108.800 0.138 0.000 2.682 2 G HA2 0.167 4.170 3.960 0.072 0.000 0.290 2 G HA3 0.167 4.114 3.960 -0.022 0.000 0.290 2 G C -2.119 172.859 174.900 0.130 0.000 1.425 2 G CA -0.067 45.078 45.100 0.075 0.000 0.807 2 G HN 0.359 8.789 8.290 0.234 0.000 0.482 3 H N -1.151 117.998 119.070 0.131 0.000 3.198 3 H HA 0.044 4.619 4.556 0.031 0.000 0.255 3 H C -0.522 174.907 175.328 0.169 0.000 1.729 3 H CA -0.700 55.423 56.048 0.125 0.000 1.495 3 H CB -1.833 28.030 29.762 0.169 0.000 1.807 3 H HN 0.152 8.227 8.280 -0.341 0.000 0.554 4 H N 3.414 122.587 119.070 0.171 0.000 2.820 4 H HA 0.233 4.807 4.556 0.030 0.000 0.278 4 H C -1.261 174.213 175.328 0.243 0.000 1.142 4 H CA -0.809 55.309 56.048 0.117 0.000 1.346 4 H CB -1.486 28.315 29.762 0.065 0.000 1.438 4 H HN -0.013 8.048 8.280 -0.311 0.032 0.473 5 H N 4.995 124.165 119.070 0.166 0.000 3.085 5 H HA 0.111 4.739 4.556 0.119 0.000 0.356 5 H C -1.655 173.792 175.328 0.197 0.000 1.178 5 H CA -0.671 55.449 56.048 0.121 0.000 1.214 5 H CB 1.426 31.198 29.762 0.016 0.000 1.881 5 H HN 0.284 8.530 8.280 -0.056 0.000 0.538 6 H N 1.868 121.031 119.070 0.155 0.000 2.877 6 H HA 0.432 5.025 4.556 0.063 0.000 0.347 6 H C -1.355 174.116 175.328 0.238 0.000 1.042 6 H CA 0.020 56.140 56.048 0.121 0.000 1.276 6 H CB 1.303 31.107 29.762 0.069 0.000 1.681 6 H HN 0.396 8.579 8.280 -0.163 0.000 0.521 7 H N 3.230 122.393 119.070 0.154 0.000 3.120 7 H HA 0.023 4.664 4.556 0.142 0.000 0.314 7 H C -1.983 173.464 175.328 0.197 0.000 1.151 7 H CA 0.127 56.252 56.048 0.129 0.000 1.404 7 H CB 1.463 31.252 29.762 0.045 0.000 2.031 7 H HN 0.460 8.913 8.280 0.288 0.000 0.513 8 H N 4.315 123.247 119.070 -0.230 0.000 3.046 8 H HA 0.413 5.023 4.556 0.091 0.000 0.363 8 H C -1.783 173.501 175.328 -0.074 0.000 1.203 8 H CA -0.223 55.806 56.048 -0.032 0.000 1.169 8 H CB 2.003 31.779 29.762 0.024 0.000 1.851 8 H HN 0.563 8.552 8.280 -0.485 0.000 0.546 9 S N 2.690 118.279 115.700 -0.187 0.000 2.579 9 S HA 0.352 4.854 4.470 0.053 0.000 0.272 9 S C -1.889 172.740 174.600 0.049 0.000 1.141 9 S CA -0.662 57.527 58.200 -0.018 0.000 0.843 9 S CB 3.461 66.654 63.200 -0.011 0.000 1.122 9 S HN 0.756 8.725 8.310 -0.568 0.000 0.468 10 H N -1.603 117.459 119.070 -0.014 0.000 3.020 10 H HA 0.652 5.194 4.556 -0.022 0.000 0.303 10 H C -2.203 173.135 175.328 0.017 0.000 1.332 10 H CA -0.700 55.349 56.048 0.002 0.000 1.282 10 H CB 1.426 31.217 29.762 0.048 0.000 1.928 10 H HN 0.541 8.724 8.280 -0.161 0.000 0.519 11 M N 2.481 122.096 119.600 0.025 0.000 2.520 11 M HA 0.626 5.059 4.480 -0.078 0.000 0.280 11 M C -2.105 174.226 176.300 0.051 0.000 1.232 11 M CA -0.595 54.694 55.300 -0.018 0.000 0.892 11 M CB 2.593 35.166 32.600 -0.045 0.000 1.728 11 M HN 0.798 9.151 8.290 0.104 0.000 0.475 12 S N 2.469 118.195 115.700 0.043 0.000 2.599 12 S HA 0.417 4.909 4.470 0.037 0.000 0.269 12 S C -1.981 172.637 174.600 0.029 0.000 1.135 12 S CA -0.354 57.873 58.200 0.046 0.000 1.027 12 S CB 0.974 64.215 63.200 0.069 0.000 1.129 12 S HN 0.586 8.910 8.310 0.023 0.000 0.458 13 T N 1.560 116.126 114.554 0.020 0.000 2.837 13 T HA 0.321 4.679 4.350 0.013 0.000 0.285 13 T C -1.994 172.715 174.700 0.015 0.000 0.984 13 T CA -2.850 59.258 62.100 0.014 0.000 1.049 13 T CB 0.096 68.969 68.868 0.008 0.000 0.947 13 T HN -0.146 8.105 8.240 0.019 0.000 0.472 14 P HA 0.044 4.473 4.420 0.015 0.000 0.262 14 P C -1.100 176.207 177.300 0.010 0.000 1.199 14 P CA 0.196 63.304 63.100 0.013 0.000 0.763 14 P CB 0.466 32.173 31.700 0.011 0.000 0.790 15 L N 3.188 124.417 121.223 0.011 0.000 2.400 15 L HA 0.317 4.662 4.340 0.008 0.000 0.264 15 L C 0.957 177.832 176.870 0.008 0.000 1.061 15 L CA -0.865 53.980 54.840 0.009 0.000 0.799 15 L CB 0.485 42.550 42.059 0.010 0.000 1.240 15 L HN -0.245 7.992 8.230 0.012 0.000 0.461 16 T N 0.095 114.653 114.554 0.007 0.000 2.867 16 T HA 0.235 4.589 4.350 0.007 0.000 0.286 16 T C -0.750 173.955 174.700 0.007 0.000 1.022 16 T CA -0.105 61.999 62.100 0.007 0.000 0.933 16 T CB 1.454 70.325 68.868 0.006 0.000 1.280 16 T HN 0.368 8.612 8.240 0.007 0.000 0.566 17 G N 1.961 110.766 108.800 0.007 0.000 2.830 17 G HA2 -0.147 3.817 3.960 0.007 0.000 0.298 17 G HA3 -0.147 3.817 3.960 0.007 0.000 0.298 17 G C -2.191 172.714 174.900 0.008 0.000 1.031 17 G CA -0.120 44.984 45.100 0.007 0.000 1.179 17 G HN 0.305 8.599 8.290 0.006 0.000 0.527 18 K N 3.754 124.159 120.400 0.008 0.000 2.464 18 K HA 0.487 4.813 4.320 0.010 0.000 0.253 18 K C -1.991 174.615 176.600 0.010 0.000 0.933 18 K CA -2.448 53.845 56.287 0.009 0.000 0.801 18 K CB 1.473 33.978 32.500 0.008 0.000 1.271 18 K HN -0.118 8.136 8.250 0.007 0.000 0.430 19 P HA 0.251 4.678 4.420 0.012 0.000 0.333 19 P C -1.036 176.271 177.300 0.013 0.000 1.315 19 P CA -0.371 62.737 63.100 0.013 0.000 0.746 19 P CB 0.867 32.577 31.700 0.017 0.000 1.575 20 G N -1.674 107.136 108.800 0.015 0.000 2.440 20 G HA2 -0.053 3.915 3.960 0.013 0.000 0.114 20 G HA3 -0.053 3.914 3.960 0.011 0.000 0.114 20 G C -1.540 173.371 174.900 0.017 0.000 0.940 20 G CA 0.395 45.503 45.100 0.014 0.000 1.305 20 G HN 0.128 8.429 8.290 0.018 0.000 0.525 21 A N 0.572 123.401 122.820 0.015 0.000 2.351 21 A HA 0.227 4.558 4.320 0.019 0.000 0.257 21 A C -0.012 177.585 177.584 0.022 0.000 1.087 21 A CA -0.229 51.818 52.037 0.017 0.000 0.798 21 A CB 0.675 19.683 19.000 0.013 0.000 1.033 21 A HN -0.057 8.101 8.150 0.012 0.000 0.488 22 L N 0.839 122.079 121.223 0.028 0.000 2.464 22 L HA 0.099 4.458 4.340 0.032 0.000 0.264 22 L C -1.335 175.547 176.870 0.021 0.000 1.199 22 L CA -1.446 53.412 54.840 0.030 0.000 0.818 22 L CB -0.326 41.757 42.059 0.040 0.000 1.102 22 L HN 0.104 8.351 8.230 0.029 0.000 0.473 23 P HA -0.016 4.411 4.420 0.011 0.000 0.267 23 P C -0.367 176.940 177.300 0.012 0.000 1.209 23 P CA -0.063 63.044 63.100 0.012 0.000 0.763 23 P CB 0.468 32.174 31.700 0.010 0.000 0.816 24 A N 3.262 126.088 122.820 0.010 0.000 2.235 24 A HA -0.200 4.127 4.320 0.011 0.000 0.208 24 A C -0.078 177.511 177.584 0.007 0.000 1.172 24 A CA 1.466 53.508 52.037 0.009 0.000 0.786 24 A CB 0.260 19.265 19.000 0.008 0.000 0.804 24 A HN 0.408 8.563 8.150 0.009 0.000 0.479 25 N N -2.322 116.382 118.700 0.007 0.000 2.376 25 N HA 0.099 4.979 4.740 0.005 -0.137 0.249 25 N C 0.133 175.645 175.510 0.004 0.000 1.140 25 N CA -0.696 52.357 53.050 0.005 0.000 0.870 25 N CB -0.122 38.368 38.487 0.004 0.000 1.124 25 N HN -0.185 8.121 8.380 0.007 0.078 0.505 26 L N -0.406 120.820 121.223 0.006 0.000 2.042 26 L HA -0.436 3.906 4.340 0.003 0.000 0.210 26 L C 1.595 178.467 176.870 0.003 0.000 1.076 26 L CA 3.495 58.338 54.840 0.004 0.000 0.749 26 L CB -0.208 41.855 42.059 0.007 0.000 0.893 26 L HN -0.643 7.505 8.230 0.007 0.087 0.432 27 D N -2.095 118.307 120.400 0.004 0.000 2.178 27 D HA -0.276 4.365 4.640 0.002 0.000 0.201 27 D C 1.318 177.619 176.300 0.002 0.000 0.980 27 D CA 3.977 57.978 54.000 0.003 0.000 0.842 27 D CB -0.769 40.033 40.800 0.003 0.000 0.948 27 D HN 0.293 8.665 8.370 0.005 0.000 0.472 28 D N -2.346 118.055 120.400 0.002 0.000 2.277 28 D HA -0.119 4.522 4.640 0.001 0.000 0.208 28 D C 0.018 176.318 176.300 0.001 0.000 0.962 28 D CA 1.808 55.809 54.000 0.002 0.000 0.865 28 D CB 0.209 41.010 40.800 0.002 0.000 0.939 28 D HN -0.545 7.688 8.370 0.003 0.138 0.510 29 M N -0.542 119.059 119.600 0.001 0.000 2.219 29 M HA 0.095 4.574 4.480 -0.000 0.000 0.280 29 M C -0.794 175.505 176.300 -0.001 0.000 1.189 29 M CA -0.059 55.240 55.300 -0.001 0.000 1.010 29 M CB 1.443 34.043 32.600 -0.001 0.000 1.422 29 M HN -0.790 7.350 8.290 0.001 0.151 0.504 30 K N -1.125 119.273 120.400 -0.002 0.000 2.098 30 K HA -0.022 4.297 4.320 -0.002 0.000 0.257 30 K C 1.622 178.219 176.600 -0.004 0.000 0.999 30 K CA -0.396 55.889 56.287 -0.003 0.000 0.924 30 K CB 0.751 33.249 32.500 -0.003 0.000 1.028 30 K HN -0.009 8.240 8.250 -0.003 0.000 0.466 31 V N 2.569 122.480 119.914 -0.004 0.000 2.332 31 V HA -0.435 3.682 4.120 -0.006 0.000 0.248 31 V C 1.757 177.846 176.094 -0.008 0.000 1.055 31 V CA 3.798 66.095 62.300 -0.006 0.000 1.038 31 V CB -0.886 30.933 31.823 -0.005 0.000 0.651 31 V HN 0.574 8.762 8.190 -0.004 0.000 0.450 32 A N -0.930 121.885 122.820 -0.008 0.000 1.908 32 A HA -0.230 4.084 4.320 -0.010 0.000 0.218 32 A C 1.951 179.528 177.584 -0.011 0.000 1.181 32 A CA 3.469 55.500 52.037 -0.009 0.000 0.627 32 A CB -1.014 17.981 19.000 -0.007 0.000 0.818 32 A HN 0.269 8.408 8.150 -0.006 0.006 0.445 33 E N -1.746 118.449 120.200 -0.009 0.000 2.077 33 E HA -0.314 4.030 4.350 -0.010 0.000 0.193 33 E C 2.501 179.093 176.600 -0.013 0.000 0.989 33 E CA 2.356 58.751 56.400 -0.010 0.000 0.800 33 E CB -0.839 28.857 29.700 -0.006 0.000 0.746 33 E HN -0.522 7.751 8.360 -0.007 0.083 0.452 34 L N -1.025 120.191 121.223 -0.012 0.000 2.017 34 L HA -0.413 3.918 4.340 -0.015 0.000 0.208 34 L C 2.204 179.060 176.870 -0.024 0.000 1.073 34 L CA 3.538 58.369 54.840 -0.016 0.000 0.745 34 L CB -0.667 41.385 42.059 -0.011 0.000 0.894 34 L HN -0.459 7.765 8.230 -0.010 0.000 0.432 35 K N -1.597 118.790 120.400 -0.022 0.000 2.147 35 K HA -0.443 3.858 4.320 -0.030 0.000 0.205 35 K C 2.525 179.106 176.600 -0.032 0.000 1.049 35 K CA 3.495 59.767 56.287 -0.026 0.000 0.936 35 K CB -0.525 31.963 32.500 -0.020 0.000 0.722 35 K HN -0.051 8.189 8.250 -0.017 0.000 0.446 36 Q N -0.133 119.651 119.800 -0.026 0.000 2.020 36 Q HA -0.275 4.048 4.340 -0.027 0.000 0.202 36 Q C 2.321 178.298 176.000 -0.037 0.000 0.982 36 Q CA 2.935 58.722 55.803 -0.027 0.000 0.838 36 Q CB -0.557 28.169 28.738 -0.019 0.000 0.899 36 Q HN 0.122 8.279 8.270 -0.021 0.100 0.423 37 E N -1.400 118.778 120.200 -0.037 0.000 2.085 37 E HA -0.297 4.028 4.350 -0.042 0.000 0.194 37 E C 2.353 178.901 176.600 -0.087 0.000 0.994 37 E CA 2.551 58.922 56.400 -0.048 0.000 0.801 37 E CB -0.292 29.388 29.700 -0.033 0.000 0.743 37 E HN -0.325 8.018 8.360 -0.029 0.000 0.453 38 L N -2.462 118.709 121.223 -0.087 0.000 1.976 38 L HA -0.321 3.913 4.340 -0.176 0.000 0.209 38 L C 1.851 178.644 176.870 -0.128 0.000 1.071 38 L CA 3.125 57.892 54.840 -0.123 0.000 0.746 38 L CB 0.025 42.033 42.059 -0.084 0.000 0.890 38 L HN 0.011 8.203 8.230 -0.062 0.000 0.432 39 K N -0.847 119.504 120.400 -0.083 0.000 2.063 39 K HA -0.237 4.042 4.320 -0.069 0.000 0.208 39 K C 3.046 179.602 176.600 -0.074 0.000 1.048 39 K CA 2.711 58.958 56.287 -0.068 0.000 0.928 39 K CB -0.510 31.964 32.500 -0.044 0.000 0.713 39 K HN -0.187 8.023 8.250 -0.066 0.000 0.442 40 L N -1.956 119.224 121.223 -0.072 0.000 2.275 40 L HA -0.178 4.136 4.340 -0.043 0.000 0.215 40 L C 1.659 178.478 176.870 -0.085 0.000 1.119 40 L CA 2.028 56.831 54.840 -0.060 0.000 0.790 40 L CB -0.173 41.860 42.059 -0.044 0.000 0.919 40 L HN -0.433 7.745 8.230 -0.070 0.010 0.443 41 R N -4.377 116.024 120.500 -0.165 0.000 2.466 41 R HA 0.144 4.391 4.340 -0.155 0.000 0.279 41 R C -0.578 175.548 176.300 -0.291 0.000 0.976 41 R CA -1.037 54.891 56.100 -0.287 0.000 1.081 41 R CB -0.109 29.828 30.300 -0.605 0.000 1.215 41 R HN -0.380 7.623 8.270 -0.174 0.162 0.546 42 S N -2.194 113.415 115.700 -0.151 0.000 3.382 42 S HA -0.368 4.065 4.470 -0.062 0.000 0.293 42 S C -0.823 173.713 174.600 -0.106 0.000 1.262 42 S CA 1.331 59.477 58.200 -0.090 0.000 0.969 42 S CB -0.971 62.210 63.200 -0.031 0.000 1.136 42 S HN -0.229 7.827 8.310 -0.121 0.182 0.635 43 L N 2.203 123.324 121.223 -0.170 0.000 2.334 43 L HA 0.408 4.690 4.340 -0.096 0.000 0.277 43 L C -1.480 175.343 176.870 -0.078 0.000 1.075 43 L CA -2.694 52.064 54.840 -0.137 0.000 0.804 43 L CB 0.196 42.129 42.059 -0.210 0.000 1.174 43 L HN -0.410 7.640 8.230 -0.212 0.053 0.438 44 P HA 0.064 4.467 4.420 -0.029 0.000 0.271 44 P C -0.901 176.381 177.300 -0.031 0.000 1.220 44 P CA -0.157 62.925 63.100 -0.030 0.000 0.768 44 P CB 0.407 32.097 31.700 -0.016 0.000 0.848 45 V N -2.772 117.126 119.914 -0.028 0.000 3.140 45 V HA 0.244 4.348 4.120 -0.028 0.000 0.379 45 V C 0.613 176.698 176.094 -0.016 0.000 1.296 45 V CA -1.343 60.942 62.300 -0.025 0.000 1.351 45 V CB -0.629 31.178 31.823 -0.025 0.000 1.311 45 V HN 0.035 8.210 8.190 -0.026 0.000 0.508 46 S N 3.433 119.125 115.700 -0.013 0.000 2.327 46 S HA -0.100 4.365 4.470 -0.009 0.000 0.213 46 S C 1.381 175.977 174.600 -0.007 0.000 1.032 46 S CA 2.440 60.635 58.200 -0.009 0.000 0.960 46 S CB 0.028 63.224 63.200 -0.006 0.000 0.900 46 S HN -0.629 7.584 8.310 -0.014 0.089 0.469 47 G N 1.415 110.212 108.800 -0.005 0.000 2.583 47 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.275 47 G HA3 -0.052 4.059 3.960 -0.002 -0.152 0.275 47 G C -1.269 173.629 174.900 -0.003 0.000 1.342 47 G CA -0.550 44.548 45.100 -0.003 0.000 1.030 47 G HN -0.650 7.768 8.290 -0.006 -0.132 0.520 48 T N -2.910 111.642 114.554 -0.002 0.000 2.698 48 T HA -0.027 4.321 4.350 -0.002 0.000 0.295 48 T C 0.958 175.657 174.700 -0.002 0.000 1.007 48 T CA -0.554 61.545 62.100 -0.002 0.000 0.980 48 T CB 1.376 70.243 68.868 -0.001 0.000 1.036 48 T HN -0.414 7.826 8.240 -0.001 0.000 0.526 49 K N 0.830 121.229 120.400 -0.002 0.000 2.034 49 K HA -0.400 3.918 4.320 -0.003 0.000 0.214 49 K C 1.884 178.484 176.600 -0.000 0.000 1.051 49 K CA 4.649 60.935 56.287 -0.002 0.000 0.931 49 K CB -0.326 32.173 32.500 -0.001 0.000 0.715 49 K HN 0.383 8.632 8.250 -0.002 0.000 0.446 50 T N -0.653 113.901 114.554 0.001 0.000 2.720 50 T HA -0.366 3.986 4.350 0.004 0.000 0.268 50 T C 1.664 176.367 174.700 0.004 0.000 1.037 50 T CA 5.255 67.357 62.100 0.003 0.000 1.144 50 T CB -0.734 68.136 68.868 0.003 0.000 0.864 50 T HN -0.079 8.162 8.240 0.001 0.000 0.444 51 E N 1.712 121.914 120.200 0.003 0.000 2.049 51 E HA -0.336 4.018 4.350 0.006 0.000 0.198 51 E C 2.237 178.839 176.600 0.003 0.000 1.007 51 E CA 3.104 59.507 56.400 0.004 0.000 0.809 51 E CB -0.239 29.463 29.700 0.002 0.000 0.749 51 E HN -0.870 7.492 8.360 0.002 0.000 0.450 52 L N -2.107 119.116 121.223 -0.001 0.000 2.012 52 L HA -0.405 3.930 4.340 -0.008 0.000 0.210 52 L C 2.755 179.625 176.870 -0.001 0.000 1.073 52 L CA 3.262 58.099 54.840 -0.005 0.000 0.748 52 L CB -0.408 41.646 42.059 -0.009 0.000 0.891 52 L HN 0.086 8.315 8.230 -0.002 0.000 0.431 53 I N -1.150 119.422 120.570 0.003 0.000 2.118 53 I HA -0.647 3.527 4.170 0.006 0.000 0.241 53 I C 2.311 178.436 176.117 0.015 0.000 1.070 53 I CA 4.326 65.630 61.300 0.007 0.000 1.327 53 I CB -0.384 37.620 38.000 0.007 0.000 1.034 53 I HN -0.022 8.188 8.210 0.001 0.000 0.405 54 E N -1.981 118.228 120.200 0.015 0.000 2.274 54 E HA -0.331 4.032 4.350 0.022 0.000 0.194 54 E C 2.467 179.085 176.600 0.029 0.000 0.996 54 E CA 2.780 59.192 56.400 0.020 0.000 0.840 54 E CB -0.433 29.277 29.700 0.016 0.000 0.772 54 E HN -0.045 8.321 8.360 0.011 0.000 0.491 55 R N 0.719 121.235 120.500 0.026 0.000 2.092 55 R HA -0.242 4.125 4.340 0.045 0.000 0.231 55 R C 2.362 178.698 176.300 0.060 0.000 1.119 55 R CA 3.236 59.358 56.100 0.036 0.000 0.970 55 R CB -0.201 30.108 30.300 0.015 0.000 0.864 55 R HN 0.076 8.239 8.270 0.017 0.117 0.440 56 L N -1.366 119.883 121.223 0.042 0.000 2.046 56 L HA -0.409 3.970 4.340 0.065 0.000 0.208 56 L C 2.154 179.088 176.870 0.106 0.000 1.077 56 L CA 3.196 58.075 54.840 0.064 0.000 0.747 56 L CB -0.553 41.525 42.059 0.031 0.000 0.896 56 L HN -0.089 8.155 8.230 0.023 0.000 0.432 57 R N -1.900 118.641 120.500 0.068 0.000 2.081 57 R HA -0.386 3.988 4.340 0.057 0.000 0.235 57 R C 2.224 178.562 176.300 0.063 0.000 1.131 57 R CA 3.502 59.636 56.100 0.057 0.000 0.960 57 R CB -0.416 29.905 30.300 0.035 0.000 0.856 57 R HN -0.459 7.772 8.270 0.050 0.069 0.436 58 A N -0.497 122.365 122.820 0.070 0.000 1.933 58 A HA -0.224 4.119 4.320 0.039 0.000 0.218 58 A C 2.022 179.661 177.584 0.091 0.000 1.175 58 A CA 2.804 54.881 52.037 0.066 0.000 0.628 58 A CB -0.898 18.139 19.000 0.063 0.000 0.814 58 A HN 0.201 8.283 8.150 0.066 0.108 0.444 59 Y N -0.085 120.215 120.300 0.001 0.000 2.145 59 Y HA -0.483 4.067 4.550 0.001 0.000 0.286 59 Y C 1.587 177.488 175.900 0.001 0.000 1.145 59 Y CA 3.577 61.677 58.100 0.001 0.000 1.148 59 Y CB 0.103 38.563 38.460 0.001 0.000 0.981 59 Y HN -0.118 8.301 8.280 0.232 0.000 0.507 60 Q N -1.070 118.769 119.800 0.066 0.000 2.096 60 Q HA -0.473 3.831 4.340 -0.061 0.000 0.204 60 Q C 2.048 178.011 176.000 -0.062 0.000 0.982 60 Q CA 2.982 58.776 55.803 -0.015 0.000 0.850 60 Q CB -0.625 28.138 28.738 0.041 0.000 0.901 60 Q HN -0.176 8.198 8.270 0.174 0.000 0.422 61 D N -2.655 117.727 120.400 -0.031 0.000 2.265 61 D HA -0.212 4.411 4.640 -0.027 0.000 0.208 61 D C 1.433 177.696 176.300 -0.061 0.000 0.977 61 D CA 2.316 56.297 54.000 -0.033 0.000 0.871 61 D CB -0.026 40.768 40.800 -0.010 0.000 0.925 61 D HN -0.048 8.323 8.370 0.002 0.000 0.485 62 Q N -2.699 117.037 119.800 -0.107 0.000 2.107 62 Q HA -0.125 4.164 4.340 -0.085 0.000 0.195 62 Q C 2.103 178.002 176.000 -0.167 0.000 0.964 62 Q CA 2.235 57.960 55.803 -0.131 0.000 0.833 62 Q CB 1.050 29.695 28.738 -0.154 0.000 0.910 62 Q HN -0.637 7.401 8.270 -0.123 0.159 0.465 63 I N -8.114 112.296 120.570 -0.266 0.000 2.676 63 I HA -0.035 4.017 4.170 -0.197 0.000 0.259 63 I C -0.199 175.842 176.117 -0.127 0.000 1.194 63 I CA 1.482 62.642 61.300 -0.233 0.000 1.473 63 I CB 0.963 38.758 38.000 -0.343 0.000 1.096 63 I HN -0.473 7.521 8.210 -0.361 0.000 0.443 64 S N -1.452 114.187 115.700 -0.102 0.000 2.333 64 S HA 0.282 4.722 4.470 -0.051 0.000 0.208 64 S C -2.274 172.301 174.600 -0.043 0.000 0.911 64 S CA -1.558 56.607 58.200 -0.058 0.000 1.075 64 S CB 1.399 64.573 63.200 -0.043 0.000 1.293 64 S HN 0.170 8.368 8.310 -0.119 0.041 0.396 65 P HA 0.251 4.656 4.420 -0.025 0.000 0.258 65 P C -1.590 175.700 177.300 -0.016 0.000 1.559 65 P CA -0.171 62.914 63.100 -0.025 0.000 0.855 65 P CB -1.596 30.089 31.700 -0.025 0.000 1.594 66 V N -2.431 117.474 119.914 -0.015 0.000 3.046 66 V HA 0.425 4.540 4.120 -0.008 0.000 0.316 66 V C -1.599 174.492 176.094 -0.005 0.000 1.104 66 V CA -4.062 58.233 62.300 -0.009 0.000 1.006 66 V CB 0.692 32.510 31.823 -0.009 0.000 1.058 66 V HN -0.544 7.511 8.190 -0.018 0.125 0.440 67 P HA 0.028 4.449 4.420 0.002 0.000 0.285 67 P C -0.817 176.484 177.300 0.002 0.000 1.521 67 P CA -0.494 62.607 63.100 0.001 0.000 0.792 67 P CB -1.322 30.379 31.700 0.001 0.000 1.613 68 G N -0.466 108.334 108.800 0.001 0.000 2.963 68 G HA2 -0.285 3.677 3.960 0.003 0.000 0.262 68 G HA3 -0.285 3.678 3.960 0.005 0.000 0.262 68 G C -1.304 173.597 174.900 0.001 0.000 1.043 68 G CA 0.030 45.131 45.100 0.003 0.000 1.223 68 G HN -0.234 7.920 8.290 -0.001 0.135 0.574 69 A N 2.651 125.470 122.820 -0.001 0.000 2.589 69 A HA 0.287 4.607 4.320 0.000 0.000 0.296 69 A C -3.174 174.408 177.584 -0.003 0.000 1.062 69 A CA -1.317 50.719 52.037 -0.002 0.000 0.686 69 A CB 1.731 20.730 19.000 -0.002 0.000 1.282 69 A HN -0.073 8.075 8.150 -0.003 0.000 0.404 70 P HA 0.005 4.423 4.420 -0.004 0.000 0.267 70 P C 0.270 177.567 177.300 -0.005 0.000 1.209 70 P CA -0.356 62.742 63.100 -0.003 0.000 0.763 70 P CB 0.423 32.123 31.700 -0.001 0.000 0.816 71 K N 3.968 124.363 120.400 -0.008 0.000 2.836 71 K HA -0.021 4.293 4.320 -0.009 0.000 0.236 71 K C -1.112 175.483 176.600 -0.007 0.000 1.015 71 K CA 0.100 56.381 56.287 -0.010 0.000 1.194 71 K CB -1.174 31.317 32.500 -0.014 0.000 1.002 71 K HN 0.491 8.736 8.250 -0.009 0.000 0.479 72 A N -0.656 122.161 122.820 -0.005 0.000 2.594 72 A HA 0.246 4.563 4.320 -0.004 0.000 0.296 72 A C -3.003 174.580 177.584 -0.002 0.000 1.061 72 A CA -1.537 50.498 52.037 -0.004 0.000 0.689 72 A CB 0.722 19.721 19.000 -0.003 0.000 1.280 72 A HN -0.516 7.495 8.150 -0.004 0.136 0.406 73 P HA -0.020 4.399 4.420 -0.001 0.000 0.258 73 P C -1.447 175.853 177.300 -0.000 0.000 1.563 73 P CA 0.445 63.545 63.100 -0.001 0.000 1.241 73 P CB -1.935 29.765 31.700 -0.001 0.000 1.811 74 A N 3.046 125.867 122.820 0.000 0.000 2.506 74 A HA 0.112 4.433 4.320 0.002 0.000 0.305 74 A C -1.748 175.837 177.584 0.002 0.000 1.166 74 A CA -0.516 51.522 52.037 0.001 0.000 0.638 74 A CB 1.566 20.567 19.000 0.002 0.000 1.336 74 A HN -0.270 7.856 8.150 0.000 0.024 0.493 75 A N 0.000 122.822 122.820 0.003 0.000 2.254 75 A HA 0.000 4.322 4.320 0.003 0.000 0.244 75 A CA 0.000 52.039 52.037 0.003 0.000 0.836 75 A CB 0.000 19.002 19.000 0.004 0.000 0.831 75 A HN 0.000 8.152 8.150 0.003 0.000 0.486