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 2rog_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKLKVEGMT CNHCVMAVTK ALKKVPGVEK VEVSLEKGEA LVEGTADPKA DATA SEQUENCE LVQAVEEEGY KAEVLA 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 2.725 123.948 121.223 0.000 0.000 2.283 2 L HA 0.545 4.885 4.340 0.000 0.000 0.259 2 L C -2.640 174.230 176.870 -0.000 0.000 1.027 2 L CA -2.100 52.740 54.840 0.000 0.000 0.828 2 L CB 4.745 46.804 42.059 0.001 0.000 1.380 2 L HN 0.575 8.805 8.230 0.000 0.000 0.425 3 K N -0.891 119.509 120.400 -0.000 0.000 2.422 3 K HA 0.457 4.879 4.320 -0.002 -0.103 0.251 3 K C -2.480 174.120 176.600 -0.001 0.000 0.933 3 K CA -1.358 54.928 56.287 -0.001 0.000 0.798 3 K CB 3.195 35.694 32.500 -0.002 0.000 1.238 3 K HN 0.101 8.351 8.250 0.000 0.000 0.428 4 L N 4.005 125.227 121.223 -0.001 0.000 2.362 4 L HA 0.482 4.928 4.340 0.001 -0.105 0.275 4 L C -2.168 174.700 176.870 -0.003 0.000 0.998 4 L CA -1.108 53.732 54.840 -0.000 0.000 0.820 4 L CB 4.083 46.143 42.059 0.002 0.000 1.270 4 L HN 0.735 8.848 8.230 -0.003 0.115 0.415 5 K N 5.509 125.907 120.400 -0.002 0.000 2.205 5 K HA 0.261 4.575 4.320 -0.009 0.000 0.279 5 K C -0.825 175.771 176.600 -0.006 0.000 1.027 5 K CA -0.150 56.133 56.287 -0.006 0.000 0.932 5 K CB 1.131 33.629 32.500 -0.003 0.000 1.032 5 K HN 0.865 9.007 8.250 0.001 0.109 0.466 6 V N 4.219 124.123 119.914 -0.017 0.000 2.540 6 V HA 0.470 4.714 4.120 -0.013 -0.132 0.302 6 V C -1.536 174.536 176.094 -0.036 0.000 1.035 6 V CA -1.251 61.033 62.300 -0.028 0.000 0.873 6 V CB 2.455 34.249 31.823 -0.049 0.000 0.992 6 V HN 0.788 8.965 8.190 -0.021 0.000 0.428 7 E N 3.985 124.166 120.200 -0.030 0.000 2.433 7 E HA 0.306 4.632 4.350 -0.041 0.000 0.278 7 E C -1.137 175.448 176.600 -0.025 0.000 0.976 7 E CA -1.593 54.790 56.400 -0.028 0.000 0.793 7 E CB 4.927 34.623 29.700 -0.006 0.000 1.311 7 E HN 0.511 8.862 8.360 -0.015 0.000 0.460 8 G N -0.601 108.187 108.800 -0.020 0.000 2.436 8 G HA2 -0.255 3.721 3.960 0.026 0.000 0.205 8 G HA3 -0.255 3.735 3.960 0.049 0.000 0.205 8 G C -0.911 173.976 174.900 -0.021 0.000 1.188 8 G CA 0.028 45.133 45.100 0.008 0.000 1.267 8 G HN 0.070 8.348 8.290 -0.022 0.000 0.536 9 M N 4.106 123.690 119.600 -0.027 0.000 3.102 9 M HA -0.026 4.459 4.480 0.008 0.000 0.269 9 M C 0.170 176.402 176.300 -0.114 0.000 1.551 9 M CA -1.243 54.037 55.300 -0.033 0.000 1.629 9 M CB -1.710 30.933 32.600 0.072 0.000 1.324 9 M HN 0.210 8.503 8.290 0.005 0.000 0.509 10 T N 2.883 117.395 114.554 -0.070 0.000 3.826 10 T HA -0.045 4.248 4.350 -0.095 0.000 0.239 10 T C -0.286 174.386 174.700 -0.047 0.000 1.007 10 T CA 0.739 62.800 62.100 -0.066 0.000 1.171 10 T CB -1.218 67.625 68.868 -0.040 0.000 1.153 10 T HN 0.179 8.395 8.240 -0.040 0.000 0.854 11 C N 4.053 123.316 119.300 -0.061 0.000 3.080 11 C HA 0.246 4.700 4.460 -0.010 0.000 0.307 11 C C 0.815 175.791 174.990 -0.024 0.000 1.311 11 C CA -2.324 56.680 59.018 -0.023 0.000 1.533 11 C CB 3.612 31.356 27.740 0.006 0.000 1.970 11 C HN -0.178 7.959 8.230 -0.110 0.027 0.467 12 N N 2.018 120.727 118.700 0.015 0.000 2.062 12 N HA -0.273 4.472 4.740 0.008 0.000 0.191 12 N C 1.629 177.186 175.510 0.078 0.000 1.042 12 N CA 2.663 55.733 53.050 0.033 0.000 0.845 12 N CB -0.027 38.483 38.487 0.038 0.000 1.024 12 N HN 0.440 8.834 8.380 0.023 0.000 0.424 13 H N 1.940 121.006 119.070 -0.007 0.000 2.518 13 H HA -0.143 4.417 4.556 0.007 0.000 0.289 13 H C 1.888 177.225 175.328 0.015 0.000 1.051 13 H CA 2.114 58.167 56.048 0.009 0.000 1.280 13 H CB -0.396 29.380 29.762 0.022 0.000 1.380 13 H HN 0.237 8.628 8.280 0.184 0.000 0.566 14 C N -2.528 116.738 119.300 -0.058 0.000 2.422 14 C HA -0.307 4.107 4.460 -0.077 0.000 0.279 14 C C 1.548 176.448 174.990 -0.150 0.000 1.305 14 C CA 3.085 62.009 59.018 -0.156 0.000 1.757 14 C CB -0.582 26.948 27.740 -0.350 0.000 1.962 14 C HN 0.105 8.290 8.230 -0.012 0.038 0.499 15 V N 0.392 120.245 119.914 -0.103 0.000 2.392 15 V HA -0.581 3.490 4.120 -0.083 0.000 0.249 15 V C 1.638 177.707 176.094 -0.042 0.000 1.059 15 V CA 4.054 66.315 62.300 -0.065 0.000 1.051 15 V CB -0.253 31.550 31.823 -0.035 0.000 0.658 15 V HN -0.348 7.787 8.190 -0.078 0.008 0.455 16 M N -0.048 119.525 119.600 -0.044 0.000 2.086 16 M HA -0.351 4.134 4.480 0.008 0.000 0.261 16 M C 1.284 177.547 176.300 -0.062 0.000 1.067 16 M CA 2.360 57.641 55.300 -0.031 0.000 1.116 16 M CB -0.875 31.737 32.600 0.020 0.000 1.348 16 M HN -0.728 7.419 8.290 -0.046 0.115 0.407 17 A N -1.065 121.685 122.820 -0.117 0.000 1.865 17 A HA -0.296 3.993 4.320 -0.053 0.000 0.217 17 A C 1.845 179.443 177.584 0.024 0.000 1.191 17 A CA 3.462 55.475 52.037 -0.040 0.000 0.623 17 A CB -0.972 18.041 19.000 0.021 0.000 0.826 17 A HN -0.492 7.538 8.150 -0.201 0.000 0.444 18 V N -3.502 116.437 119.914 0.041 0.000 2.343 18 V HA -0.405 3.758 4.120 0.071 0.000 0.247 18 V C 2.047 178.151 176.094 0.017 0.000 1.051 18 V CA 3.810 66.136 62.300 0.044 0.000 1.036 18 V CB -1.638 30.203 31.823 0.030 0.000 0.654 18 V HN -0.055 8.148 8.190 0.022 0.000 0.451 19 T N 1.241 115.797 114.554 0.003 0.000 2.746 19 T HA -0.363 3.990 4.350 0.005 0.000 0.267 19 T C 1.972 176.677 174.700 0.008 0.000 1.039 19 T CA 4.704 66.806 62.100 0.004 0.000 1.142 19 T CB -0.243 68.627 68.868 0.003 0.000 0.866 19 T HN 0.018 8.254 8.240 -0.006 0.000 0.444 20 K N 0.330 120.734 120.400 0.007 0.000 2.025 20 K HA -0.294 4.032 4.320 0.009 0.000 0.207 20 K C 2.373 178.978 176.600 0.008 0.000 1.049 20 K CA 2.391 58.683 56.287 0.008 0.000 0.933 20 K CB -0.295 32.210 32.500 0.008 0.000 0.714 20 K HN -0.212 8.040 8.250 0.003 0.000 0.438 21 A N -1.040 121.786 122.820 0.010 0.000 1.972 21 A HA -0.229 4.093 4.320 0.004 0.000 0.219 21 A C 2.115 179.706 177.584 0.010 0.000 1.169 21 A CA 2.791 54.833 52.037 0.009 0.000 0.635 21 A CB -0.730 18.279 19.000 0.015 0.000 0.810 21 A HN 0.177 8.226 8.150 0.011 0.108 0.446 22 L N -3.484 117.747 121.223 0.013 0.000 2.023 22 L HA -0.361 3.986 4.340 0.011 0.000 0.205 22 L C 2.054 178.928 176.870 0.007 0.000 1.073 22 L CA 2.201 57.048 54.840 0.011 0.000 0.745 22 L CB 0.023 42.089 42.059 0.011 0.000 0.900 22 L HN -0.046 8.177 8.230 0.015 0.015 0.435 23 K N -3.350 117.055 120.400 0.007 0.000 2.574 23 K HA -0.219 4.105 4.320 0.005 0.000 0.193 23 K C 0.860 177.463 176.600 0.005 0.000 1.035 23 K CA 1.872 58.162 56.287 0.006 0.000 0.982 23 K CB -0.551 31.953 32.500 0.006 0.000 0.795 23 K HN -0.429 7.826 8.250 0.008 0.000 0.491 24 K N -2.061 118.342 120.400 0.005 0.000 2.074 24 K HA -0.220 4.102 4.320 0.004 0.000 0.209 24 K C 0.462 177.064 176.600 0.003 0.000 1.048 24 K CA 2.078 58.367 56.287 0.004 0.000 0.926 24 K CB -0.249 32.252 32.500 0.002 0.000 0.713 24 K HN -0.584 7.479 8.250 0.006 0.191 0.444 25 V N 3.104 123.020 119.914 0.003 0.000 2.546 25 V HA 0.230 4.351 4.120 0.002 0.000 0.284 25 V C -2.221 173.874 176.094 0.002 0.000 1.050 25 V CA -3.605 58.696 62.300 0.002 0.000 0.981 25 V CB 1.134 32.958 31.823 0.002 0.000 0.990 25 V HN -0.690 7.490 8.190 0.003 0.012 0.474 26 P HA 0.098 4.519 4.420 0.003 0.000 0.270 26 P C -0.928 176.373 177.300 0.002 0.000 1.242 26 P CA 0.044 63.145 63.100 0.002 0.000 0.768 26 P CB 0.129 31.830 31.700 0.002 0.000 0.820 27 G N 3.566 112.368 108.800 0.002 0.000 3.249 27 G HA2 0.033 3.995 3.960 0.002 0.000 0.124 27 G HA3 0.033 3.995 3.960 0.002 0.000 0.124 27 G C 0.043 174.945 174.900 0.002 0.000 1.128 27 G CA 0.551 45.653 45.100 0.002 0.000 1.461 27 G HN -0.339 7.953 8.290 0.003 0.000 0.683 28 V N 3.135 123.050 119.914 0.003 0.000 2.237 28 V HA -0.236 3.886 4.120 0.002 0.000 0.245 28 V C 1.301 177.396 176.094 0.003 0.000 1.046 28 V CA 1.952 64.254 62.300 0.003 0.000 1.007 28 V CB 0.380 32.205 31.823 0.003 0.000 0.638 28 V HN 0.096 8.288 8.190 0.003 0.000 0.445 29 E N -4.892 115.310 120.200 0.003 0.000 4.976 29 E HA -0.495 3.858 4.350 0.004 0.000 0.222 29 E C -1.642 174.960 176.600 0.004 0.000 0.944 29 E CA 2.165 58.568 56.400 0.004 0.000 1.778 29 E CB -0.703 28.999 29.700 0.003 0.000 1.790 29 E HN 0.612 8.974 8.360 0.004 0.000 0.404 30 K N 0.278 120.680 120.400 0.003 0.000 2.299 30 K HA 0.216 4.538 4.320 0.003 0.000 0.268 30 K C -2.044 174.557 176.600 0.002 0.000 1.075 30 K CA -1.073 55.216 56.287 0.003 0.000 0.936 30 K CB 0.315 32.816 32.500 0.002 0.000 1.228 30 K HN -0.403 7.719 8.250 0.003 0.129 0.454 31 V N 1.560 121.475 119.914 0.002 0.000 2.623 31 V HA 0.697 4.940 4.120 0.001 -0.123 0.304 31 V C -1.506 174.588 176.094 0.000 0.000 1.054 31 V CA -1.898 60.403 62.300 0.001 0.000 0.882 31 V CB 2.554 34.378 31.823 0.003 0.000 1.002 31 V HN 0.120 8.311 8.190 0.003 0.000 0.424 32 E N 5.882 126.081 120.200 -0.002 0.000 2.266 32 E HA 0.403 4.752 4.350 -0.003 0.000 0.268 32 E C -1.897 174.699 176.600 -0.007 0.000 0.879 32 E CA -1.368 55.029 56.400 -0.003 0.000 0.762 32 E CB 4.485 34.183 29.700 -0.003 0.000 1.199 32 E HN 0.560 8.919 8.360 -0.002 0.000 0.422 33 V N 2.464 122.372 119.914 -0.010 0.000 2.735 33 V HA 0.334 4.571 4.120 -0.017 -0.126 0.310 33 V C -0.951 175.133 176.094 -0.015 0.000 1.061 33 V CA -1.981 60.309 62.300 -0.016 0.000 0.913 33 V CB 2.795 34.603 31.823 -0.025 0.000 1.005 33 V HN 0.230 8.415 8.190 -0.008 0.000 0.428 34 S N 3.867 119.557 115.700 -0.017 0.000 2.548 34 S HA 0.061 4.524 4.470 -0.012 0.000 0.277 34 S C 0.229 174.818 174.600 -0.018 0.000 1.315 34 S CA -0.229 57.961 58.200 -0.015 0.000 1.050 34 S CB 1.053 64.244 63.200 -0.015 0.000 0.918 34 S HN 0.398 8.696 8.310 -0.020 0.000 0.497 35 L N 6.321 127.536 121.223 -0.014 0.000 2.044 35 L HA -0.130 4.200 4.340 -0.016 0.000 0.205 35 L C 1.365 178.226 176.870 -0.015 0.000 1.075 35 L CA 2.429 57.261 54.840 -0.014 0.000 0.747 35 L CB 0.173 42.227 42.059 -0.008 0.000 0.903 35 L HN 0.418 8.642 8.230 -0.011 0.000 0.435 36 E N -2.896 117.296 120.200 -0.013 0.000 2.299 36 E HA -0.088 4.254 4.350 -0.012 0.000 0.193 36 E C -0.277 176.314 176.600 -0.015 0.000 0.998 36 E CA 0.739 57.131 56.400 -0.013 0.000 0.851 36 E CB 0.662 30.357 29.700 -0.009 0.000 0.795 36 E HN 0.248 8.601 8.360 -0.011 0.000 0.492 37 K N -1.594 118.796 120.400 -0.017 0.000 2.444 37 K HA 0.231 4.539 4.320 -0.019 0.000 0.252 37 K C 0.302 176.887 176.600 -0.025 0.000 0.993 37 K CA -1.391 54.885 56.287 -0.019 0.000 0.847 37 K CB 2.150 34.641 32.500 -0.015 0.000 1.340 37 K HN -0.573 7.667 8.250 -0.017 0.000 0.446 38 G N 1.580 110.363 108.800 -0.028 0.000 3.474 38 G HA2 0.086 4.018 3.960 -0.047 0.000 0.269 38 G HA3 0.086 4.162 3.960 -0.039 -0.139 0.269 38 G C -1.724 173.159 174.900 -0.028 0.000 1.339 38 G CA -0.322 44.756 45.100 -0.037 0.000 1.258 38 G HN 0.598 8.873 8.290 -0.024 0.000 0.560 39 E N -0.276 119.911 120.200 -0.022 0.000 2.204 39 E HA 0.548 4.889 4.350 -0.015 0.000 0.276 39 E C -2.151 174.439 176.600 -0.016 0.000 0.974 39 E CA -2.021 54.369 56.400 -0.016 0.000 0.815 39 E CB 2.289 31.982 29.700 -0.012 0.000 1.119 39 E HN -0.660 7.588 8.360 -0.022 0.099 0.393 40 A N 2.394 125.206 122.820 -0.013 0.000 2.435 40 A HA 0.707 5.120 4.320 -0.012 -0.099 0.304 40 A C -2.489 175.091 177.584 -0.007 0.000 1.064 40 A CA -1.495 50.536 52.037 -0.011 0.000 0.727 40 A CB 3.652 22.645 19.000 -0.012 0.000 1.284 40 A HN 0.707 8.850 8.150 -0.011 0.000 0.415 41 L N 1.595 122.815 121.223 -0.005 0.000 2.381 41 L HA 0.734 5.209 4.340 -0.003 -0.137 0.268 41 L C -1.481 175.388 176.870 -0.002 0.000 0.997 41 L CA -0.491 54.347 54.840 -0.003 0.000 0.818 41 L CB 4.735 46.793 42.059 -0.003 0.000 1.310 41 L HN 0.429 8.656 8.230 -0.006 0.000 0.416 42 V N -3.604 116.309 119.914 -0.001 0.000 2.841 42 V HA 0.755 5.006 4.120 0.000 -0.131 0.310 42 V C -2.185 173.910 176.094 0.001 0.000 1.090 42 V CA -2.759 59.541 62.300 0.000 0.000 0.930 42 V CB 3.559 35.383 31.823 0.001 0.000 1.014 42 V HN 0.941 9.130 8.190 -0.001 0.000 0.425 43 E N 5.466 125.667 120.200 0.001 0.000 2.267 43 E HA 0.367 4.718 4.350 0.001 0.000 0.248 43 E C -1.513 175.088 176.600 0.001 0.000 0.899 43 E CA -1.311 55.090 56.400 0.001 0.000 0.764 43 E CB 1.799 31.499 29.700 0.001 0.000 1.227 43 E HN 0.175 8.535 8.360 0.001 0.000 0.421 44 G N 3.508 112.309 108.800 0.001 0.000 2.325 44 G HA2 0.060 4.021 3.960 0.001 0.000 0.295 44 G HA3 0.060 4.021 3.960 0.002 0.000 0.295 44 G C -1.445 173.455 174.900 0.001 0.000 1.274 44 G CA 0.543 45.644 45.100 0.002 0.000 0.857 44 G HN 0.078 8.369 8.290 0.001 0.000 0.499 45 T N -2.653 111.902 114.554 0.001 0.000 3.132 45 T HA 0.043 4.393 4.350 0.001 0.000 0.274 45 T C 0.460 175.161 174.700 0.002 0.000 1.011 45 T CA -0.415 61.686 62.100 0.001 0.000 0.899 45 T CB 0.424 69.293 68.868 0.001 0.000 1.089 45 T HN 0.144 8.385 8.240 0.002 0.000 0.543 46 A N 1.692 124.513 122.820 0.002 0.000 2.448 46 A HA -0.053 4.268 4.320 0.002 0.000 0.239 46 A C -0.168 177.417 177.584 0.002 0.000 1.080 46 A CA -0.385 51.653 52.037 0.002 0.000 0.779 46 A CB 0.205 19.207 19.000 0.003 0.000 1.026 46 A HN -0.439 7.713 8.150 0.002 0.000 0.499 47 D N 0.651 121.052 120.400 0.002 0.000 2.400 47 D HA 0.059 4.700 4.640 0.002 0.000 0.238 47 D C 0.586 176.887 176.300 0.003 0.000 1.157 47 D CA -0.542 53.459 54.000 0.002 0.000 0.889 47 D CB 0.242 41.044 40.800 0.002 0.000 1.199 47 D HN 0.005 8.377 8.370 0.002 0.000 0.436 48 P HA -0.141 4.281 4.420 0.004 0.000 0.214 48 P C 1.132 178.435 177.300 0.004 0.000 1.162 48 P CA 2.236 65.338 63.100 0.003 0.000 0.874 48 P CB 0.407 32.108 31.700 0.003 0.000 0.784 49 K N -2.041 118.361 120.400 0.004 0.000 2.063 49 K HA -0.415 3.908 4.320 0.005 0.000 0.208 49 K C 2.281 178.884 176.600 0.004 0.000 1.048 49 K CA 3.154 59.444 56.287 0.004 0.000 0.928 49 K CB -1.395 31.107 32.500 0.003 0.000 0.713 49 K HN 0.341 8.593 8.250 0.003 0.000 0.442 50 A N -2.125 120.697 122.820 0.004 0.000 1.892 50 A HA -0.179 4.142 4.320 0.003 0.000 0.218 50 A C 2.677 180.264 177.584 0.006 0.000 1.188 50 A CA 2.967 55.006 52.037 0.004 0.000 0.631 50 A CB -0.961 18.041 19.000 0.003 0.000 0.822 50 A HN 0.313 8.465 8.150 0.003 0.000 0.447 51 L N -1.625 119.602 121.223 0.007 0.000 2.023 51 L HA -0.345 4.002 4.340 0.011 0.000 0.205 51 L C 2.217 179.096 176.870 0.014 0.000 1.073 51 L CA 3.333 58.179 54.840 0.010 0.000 0.745 51 L CB -0.333 41.732 42.059 0.009 0.000 0.900 51 L HN -0.674 7.559 8.230 0.006 0.000 0.435 52 V N -0.215 119.706 119.914 0.012 0.000 2.252 52 V HA -0.616 3.516 4.120 0.020 0.000 0.249 52 V C 2.337 178.440 176.094 0.016 0.000 1.056 52 V CA 4.939 67.248 62.300 0.015 0.000 1.022 52 V CB -0.375 31.455 31.823 0.011 0.000 0.641 52 V HN -0.055 8.141 8.190 0.009 0.000 0.445 53 Q N -1.107 118.699 119.800 0.010 0.000 2.050 53 Q HA -0.386 3.957 4.340 0.005 0.000 0.202 53 Q C 2.165 178.168 176.000 0.005 0.000 0.980 53 Q CA 3.100 58.906 55.803 0.005 0.000 0.840 53 Q CB -0.423 28.316 28.738 0.002 0.000 0.898 53 Q HN 0.431 8.596 8.270 0.008 0.110 0.424 54 A N -1.306 121.519 122.820 0.007 0.000 1.892 54 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 54 A C 1.853 179.446 177.584 0.014 0.000 1.188 54 A CA 2.881 54.922 52.037 0.007 0.000 0.631 54 A CB -0.487 18.518 19.000 0.009 0.000 0.822 54 A HN -0.306 7.849 8.150 0.008 0.000 0.447 55 V N -5.203 114.731 119.914 0.034 0.000 2.548 55 V HA -0.261 3.908 4.120 0.082 0.000 0.249 55 V C 2.013 178.139 176.094 0.054 0.000 1.055 55 V CA 2.852 65.196 62.300 0.072 0.000 1.065 55 V CB -1.149 30.735 31.823 0.101 0.000 0.681 55 V HN -0.300 7.909 8.190 0.030 0.000 0.462 56 E N 2.250 122.467 120.200 0.028 0.000 2.118 56 E HA -0.319 4.209 4.350 0.028 -0.161 0.195 56 E C 2.779 179.358 176.600 -0.034 0.000 0.992 56 E CA 3.116 59.522 56.400 0.009 0.000 0.804 56 E CB -0.235 29.469 29.700 0.006 0.000 0.741 56 E HN -0.181 8.114 8.360 0.026 0.081 0.458 57 E N -1.054 119.122 120.200 -0.042 0.000 2.171 57 E HA -0.293 4.024 4.350 -0.054 0.000 0.197 57 E C 1.743 178.269 176.600 -0.123 0.000 0.997 57 E CA 2.386 58.747 56.400 -0.065 0.000 0.810 57 E CB -0.268 29.402 29.700 -0.049 0.000 0.738 57 E HN -0.473 7.862 8.360 -0.023 0.011 0.467 58 E N -2.708 117.377 120.200 -0.192 0.000 2.347 58 E HA -0.114 4.060 4.350 -0.293 0.000 0.196 58 E C 0.573 176.879 176.600 -0.490 0.000 1.008 58 E CA 0.126 56.293 56.400 -0.388 0.000 0.852 58 E CB 0.351 29.701 29.700 -0.584 0.000 0.783 58 E HN -0.545 7.707 8.360 -0.139 0.025 0.505 59 G N -2.181 106.436 108.800 -0.305 0.000 2.179 59 G HA2 -0.354 3.546 3.960 -0.100 0.000 0.220 59 G HA3 -0.354 3.486 3.960 -0.200 0.000 0.220 59 G C -0.244 174.615 174.900 -0.068 0.000 0.990 59 G CA -0.188 44.800 45.100 -0.186 0.000 0.646 59 G HN -0.241 7.762 8.290 -0.200 0.167 0.517 60 Y N -0.470 119.823 120.300 -0.012 0.000 2.260 60 Y HA 0.033 4.577 4.550 -0.010 0.000 0.339 60 Y C 0.035 175.930 175.900 -0.009 0.000 1.317 60 Y CA -1.476 56.617 58.100 -0.012 0.000 1.514 60 Y CB 0.556 39.006 38.460 -0.016 0.000 1.382 60 Y HN -0.882 7.213 8.280 -0.215 0.056 0.581 61 K N -0.929 119.571 120.400 0.166 0.000 2.259 61 K HA 0.496 4.859 4.320 0.071 0.000 0.249 61 K C -1.703 174.932 176.600 0.057 0.000 0.942 61 K CA -0.985 55.351 56.287 0.082 0.000 0.816 61 K CB 3.038 35.571 32.500 0.054 0.000 1.155 61 K HN 0.201 8.545 8.250 0.158 0.000 0.428 62 A N 1.275 124.119 122.820 0.039 0.000 2.581 62 A HA 0.470 4.929 4.320 0.017 -0.128 0.290 62 A C -1.990 175.604 177.584 0.017 0.000 1.119 62 A CA -0.664 51.388 52.037 0.025 0.000 0.670 62 A CB 3.311 22.330 19.000 0.031 0.000 1.280 62 A HN 0.115 8.287 8.150 0.036 0.000 0.425 63 E N -1.390 118.817 120.200 0.011 0.000 2.343 63 E HA 0.242 4.598 4.350 0.009 0.000 0.286 63 E C -2.411 174.193 176.600 0.006 0.000 0.915 63 E CA -0.628 55.776 56.400 0.008 0.000 0.784 63 E CB 3.636 33.340 29.700 0.006 0.000 1.251 63 E HN 0.080 8.446 8.360 0.009 0.000 0.407 64 V N 6.105 126.023 119.914 0.005 0.000 2.649 64 V HA 0.091 4.214 4.120 0.003 0.000 0.292 64 V C -1.479 174.616 176.094 0.002 0.000 1.055 64 V CA -0.077 62.226 62.300 0.004 0.000 1.023 64 V CB 1.210 33.035 31.823 0.004 0.000 0.992 64 V HN 0.356 8.549 8.190 0.006 0.000 0.480 65 L N 9.623 130.847 121.223 0.001 0.000 2.417 65 L HA 0.371 4.712 4.340 0.001 0.000 0.259 65 L C -2.019 174.851 176.870 0.001 0.000 1.023 65 L CA -1.099 53.742 54.840 0.001 0.000 0.901 65 L CB 1.097 43.156 42.059 -0.000 0.000 1.227 65 L HN 0.182 8.412 8.230 0.001 0.000 0.454 66 A N 0.000 122.820 122.820 0.001 0.000 2.254 66 A HA 0.000 4.320 4.320 0.001 0.000 0.244 66 A CA 0.000 52.037 52.037 0.001 0.000 0.836 66 A CB 0.000 19.000 19.000 0.001 0.000 0.831 66 A HN 0.000 8.151 8.150 0.001 0.000 0.486