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 1r63_1_A DATA FIRST_RESID 1 DATA SEQUENCE SISSRVKSKR IQLGLNQAEL AQKVGTTQQS IEQLENGKTK RPRFLPELAS DATA SEQUENCE ALGVSVDWLL NGT 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 S HA 0.000 4.397 4.470 -0.121 0.000 0.327 1 S C 0.000 174.495 174.600 -0.174 0.000 1.055 1 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.088 0.000 0.593 2 I N 3.433 123.915 120.570 -0.146 0.000 2.127 2 I HA -0.348 3.692 4.170 -0.217 0.000 0.241 2 I C 1.274 177.321 176.117 -0.117 0.000 1.075 2 I CA 2.593 63.803 61.300 -0.150 0.000 1.334 2 I CB -0.034 37.903 38.000 -0.104 0.000 1.040 2 I HN 0.487 8.628 8.210 -0.115 0.000 0.405 3 S N -0.921 114.736 115.700 -0.073 0.000 2.356 3 S HA -0.357 4.171 4.470 -0.021 -0.070 0.223 3 S C 1.930 176.510 174.600 -0.033 0.000 1.032 3 S CA 3.031 61.209 58.200 -0.037 0.000 1.005 3 S CB -0.751 62.434 63.200 -0.024 0.000 0.867 3 S HN -0.012 8.256 8.310 -0.070 0.000 0.449 4 S N 3.405 119.074 115.700 -0.051 0.000 2.380 4 S HA -0.392 4.069 4.470 -0.015 0.000 0.229 4 S C 1.850 176.431 174.600 -0.031 0.000 1.050 4 S CA 3.227 61.402 58.200 -0.040 0.000 1.100 4 S CB -0.346 62.817 63.200 -0.062 0.000 0.984 4 S HN -0.057 8.215 8.310 -0.063 0.000 0.434 5 R N 0.066 120.495 120.500 -0.119 0.000 2.097 5 R HA -0.383 3.964 4.340 0.013 0.000 0.236 5 R C 2.567 178.928 176.300 0.102 0.000 1.135 5 R CA 3.410 59.447 56.100 -0.106 0.000 0.934 5 R CB -0.041 29.892 30.300 -0.611 0.000 0.846 5 R HN -0.435 7.720 8.270 -0.191 0.000 0.431 6 V N -1.070 118.871 119.914 0.046 0.000 2.490 6 V HA -0.432 3.791 4.120 0.171 0.000 0.250 6 V C 2.011 178.163 176.094 0.096 0.000 1.061 6 V CA 4.034 66.394 62.300 0.100 0.000 1.064 6 V CB -0.410 31.449 31.823 0.060 0.000 0.670 6 V HN -0.159 8.012 8.190 -0.032 0.000 0.461 7 K N 0.424 120.864 120.400 0.067 0.000 1.980 7 K HA -0.253 4.229 4.320 0.061 -0.126 0.208 7 K C 2.101 178.747 176.600 0.078 0.000 1.043 7 K CA 3.159 59.483 56.287 0.061 0.000 0.938 7 K CB 0.178 32.702 32.500 0.040 0.000 0.724 7 K HN 0.158 8.425 8.250 0.045 0.010 0.438 8 S N 0.297 116.049 115.700 0.086 0.000 2.383 8 S HA -0.294 4.217 4.470 0.068 0.000 0.229 8 S C 2.480 177.150 174.600 0.116 0.000 1.030 8 S CA 3.626 61.882 58.200 0.093 0.000 1.002 8 S CB -0.519 62.739 63.200 0.096 0.000 0.829 8 S HN 0.079 8.432 8.310 0.072 0.000 0.467 9 K N 1.195 121.700 120.400 0.175 0.000 2.097 9 K HA -0.212 4.173 4.320 0.108 0.000 0.205 9 K C 1.921 178.570 176.600 0.081 0.000 1.050 9 K CA 2.243 58.616 56.287 0.144 0.000 0.938 9 K CB -0.285 32.340 32.500 0.208 0.000 0.718 9 K HN 0.397 8.656 8.250 0.217 0.121 0.442 10 R N -0.482 120.070 120.500 0.087 0.000 2.083 10 R HA -0.343 4.029 4.340 0.053 0.000 0.237 10 R C 2.259 178.585 176.300 0.044 0.000 1.137 10 R CA 3.452 59.588 56.100 0.060 0.000 0.951 10 R CB -0.358 29.980 30.300 0.064 0.000 0.851 10 R HN -0.403 7.825 8.270 0.106 0.106 0.434 11 I N -0.606 119.992 120.570 0.047 0.000 2.163 11 I HA -0.459 3.729 4.170 0.030 0.000 0.243 11 I C 2.120 178.255 176.117 0.030 0.000 1.085 11 I CA 3.396 64.717 61.300 0.036 0.000 1.347 11 I CB -0.996 37.027 38.000 0.038 0.000 1.044 11 I HN 0.059 8.304 8.210 0.058 0.000 0.408 12 Q N -0.662 119.159 119.800 0.034 0.000 2.045 12 Q HA -0.312 4.040 4.340 0.020 0.000 0.206 12 Q C 2.875 178.881 176.000 0.010 0.000 0.991 12 Q CA 2.796 58.612 55.803 0.022 0.000 0.851 12 Q CB -0.051 28.701 28.738 0.023 0.000 0.911 12 Q HN -0.038 8.078 8.270 0.048 0.183 0.418 13 L N -3.551 117.678 121.223 0.010 0.000 2.191 13 L HA -0.200 4.137 4.340 -0.005 0.000 0.212 13 L C 0.966 177.840 176.870 0.007 0.000 1.103 13 L CA 1.400 56.242 54.840 0.003 0.000 0.769 13 L CB 0.511 42.573 42.059 0.004 0.000 0.908 13 L HN -0.075 8.098 8.230 0.019 0.068 0.438 14 G N -3.373 105.435 108.800 0.013 0.000 2.132 14 G HA2 -0.427 3.606 3.960 0.014 0.000 0.234 14 G HA3 -0.427 3.538 3.960 0.009 0.000 0.234 14 G C -0.501 174.406 174.900 0.013 0.000 0.989 14 G CA 0.096 45.203 45.100 0.012 0.000 0.676 14 G HN -0.180 7.991 8.290 0.018 0.130 0.522 15 L N 0.134 121.367 121.223 0.016 0.000 2.334 15 L HA -0.028 4.320 4.340 0.013 0.000 0.277 15 L C -0.658 176.224 176.870 0.020 0.000 1.075 15 L CA -0.579 54.271 54.840 0.017 0.000 0.804 15 L CB 0.554 42.625 42.059 0.020 0.000 1.174 15 L HN -0.568 7.640 8.230 0.019 0.033 0.438 16 N N 2.121 120.831 118.700 0.017 0.000 2.317 16 N HA -0.052 4.700 4.740 0.021 0.000 0.245 16 N C 0.864 176.388 175.510 0.023 0.000 1.294 16 N CA -0.265 52.796 53.050 0.019 0.000 0.924 16 N CB 0.748 39.243 38.487 0.014 0.000 1.186 16 N HN 0.196 9.089 8.380 0.014 -0.505 0.495 17 Q N -0.540 119.274 119.800 0.025 0.000 2.217 17 Q HA -0.425 3.937 4.340 0.037 0.000 0.209 17 Q C 2.169 178.178 176.000 0.016 0.000 0.988 17 Q CA 4.197 60.016 55.803 0.027 0.000 0.878 17 Q CB -0.251 28.502 28.738 0.026 0.000 0.909 17 Q HN 0.672 8.956 8.270 0.023 0.000 0.424 18 A N -0.366 122.460 122.820 0.009 0.000 1.841 18 A HA -0.188 4.130 4.320 -0.004 0.000 0.214 18 A C 1.734 179.319 177.584 0.001 0.000 1.195 18 A CA 3.281 55.319 52.037 0.002 0.000 0.611 18 A CB -1.076 17.924 19.000 0.000 0.000 0.835 18 A HN 0.140 8.271 8.150 0.011 0.025 0.443 19 E N -0.397 119.807 120.200 0.006 0.000 2.110 19 E HA -0.278 4.073 4.350 0.002 0.000 0.193 19 E C 2.281 178.887 176.600 0.010 0.000 0.988 19 E CA 3.209 59.613 56.400 0.006 0.000 0.804 19 E CB -0.602 29.102 29.700 0.007 0.000 0.745 19 E HN 0.044 8.409 8.360 0.008 0.000 0.458 20 L N -0.494 120.740 121.223 0.019 0.000 1.990 20 L HA -0.396 3.963 4.340 0.031 0.000 0.213 20 L C 1.638 178.523 176.870 0.025 0.000 1.072 20 L CA 3.203 58.061 54.840 0.030 0.000 0.755 20 L CB -0.716 41.370 42.059 0.046 0.000 0.889 20 L HN -0.055 8.187 8.230 0.019 0.000 0.432 21 A N -1.803 121.023 122.820 0.010 0.000 1.903 21 A HA -0.469 3.834 4.320 -0.029 0.000 0.219 21 A C 1.986 179.552 177.584 -0.029 0.000 1.191 21 A CA 3.195 55.219 52.037 -0.022 0.000 0.638 21 A CB -0.957 18.019 19.000 -0.039 0.000 0.823 21 A HN 0.114 8.164 8.150 0.012 0.107 0.451 22 Q N -1.287 118.502 119.800 -0.017 0.000 2.050 22 Q HA -0.304 4.021 4.340 -0.026 0.000 0.202 22 Q C 2.646 178.642 176.000 -0.007 0.000 0.980 22 Q CA 2.564 58.357 55.803 -0.016 0.000 0.840 22 Q CB -0.293 28.439 28.738 -0.011 0.000 0.898 22 Q HN -0.172 8.091 8.270 -0.011 0.000 0.424 23 K N -1.446 118.956 120.400 0.004 0.000 2.032 23 K HA -0.320 4.004 4.320 0.007 0.000 0.209 23 K C 2.729 179.340 176.600 0.018 0.000 1.048 23 K CA 2.728 59.022 56.287 0.011 0.000 0.927 23 K CB 0.076 32.587 32.500 0.017 0.000 0.712 23 K HN -0.129 8.125 8.250 0.006 0.000 0.441 24 V N -5.105 114.824 119.914 0.026 0.000 2.759 24 V HA -0.235 3.926 4.120 0.068 0.000 0.256 24 V C 0.516 176.614 176.094 0.008 0.000 1.080 24 V CA 1.339 63.666 62.300 0.045 0.000 1.101 24 V CB 0.116 31.988 31.823 0.082 0.000 0.698 24 V HN -0.056 8.148 8.190 0.023 0.000 0.477 25 G N -0.601 108.187 108.800 -0.021 0.000 2.198 25 G HA2 -0.286 3.713 3.960 -0.036 0.000 0.260 25 G HA3 -0.286 3.660 3.960 -0.023 0.000 0.260 25 G C -0.050 174.796 174.900 -0.091 0.000 1.025 25 G CA 0.664 45.740 45.100 -0.039 0.000 0.769 25 G HN -0.644 7.452 8.290 -0.018 0.183 0.507 26 T N 0.182 114.644 114.554 -0.153 0.000 2.923 26 T HA 0.230 4.434 4.350 -0.242 0.000 0.282 26 T C -1.359 173.237 174.700 -0.174 0.000 1.137 26 T CA -0.724 61.218 62.100 -0.263 0.000 0.958 26 T CB 1.580 70.094 68.868 -0.589 0.000 1.961 26 T HN 0.039 8.182 8.240 -0.117 0.027 0.586 27 T N -2.793 111.649 114.554 -0.187 0.000 2.916 27 T HA 0.326 4.626 4.350 -0.083 0.000 0.292 27 T C 0.511 175.155 174.700 -0.093 0.000 1.055 27 T CA -1.954 60.079 62.100 -0.111 0.000 1.009 27 T CB 3.261 72.075 68.868 -0.090 0.000 1.118 27 T HN -0.394 7.685 8.240 -0.269 0.000 0.497 28 Q N 3.404 123.173 119.800 -0.052 0.000 2.135 28 Q HA -0.497 3.830 4.340 -0.022 0.000 0.204 28 Q C 1.832 177.819 176.000 -0.022 0.000 0.981 28 Q CA 4.420 60.206 55.803 -0.028 0.000 0.856 28 Q CB 0.106 28.834 28.738 -0.016 0.000 0.902 28 Q HN 0.572 8.815 8.270 -0.045 0.000 0.425 29 Q N -1.605 118.178 119.800 -0.029 0.000 2.030 29 Q HA -0.312 4.024 4.340 -0.006 0.000 0.204 29 Q C 2.212 178.204 176.000 -0.013 0.000 0.986 29 Q CA 3.781 59.573 55.803 -0.018 0.000 0.843 29 Q CB -0.540 28.185 28.738 -0.021 0.000 0.904 29 Q HN 0.344 8.578 8.270 -0.037 0.014 0.420 30 S N 0.324 115.997 115.700 -0.046 0.000 2.368 30 S HA -0.348 4.131 4.470 0.015 0.000 0.226 30 S C 2.122 176.746 174.600 0.039 0.000 1.044 30 S CA 3.955 62.133 58.200 -0.036 0.000 1.062 30 S CB -0.504 62.569 63.200 -0.212 0.000 0.931 30 S HN -0.342 7.922 8.310 -0.077 0.000 0.440 31 I N 0.554 121.131 120.570 0.012 0.000 2.264 31 I HA -0.427 3.841 4.170 0.162 0.000 0.248 31 I C 1.848 178.007 176.117 0.070 0.000 1.111 31 I CA 2.244 63.591 61.300 0.079 0.000 1.382 31 I CB -1.576 36.456 38.000 0.053 0.000 1.060 31 I HN -0.245 7.875 8.210 -0.049 0.060 0.418 32 E N 0.490 120.715 120.200 0.041 0.000 2.017 32 E HA -0.416 3.954 4.350 0.034 0.000 0.193 32 E C 2.248 178.873 176.600 0.041 0.000 0.997 32 E CA 3.898 60.318 56.400 0.034 0.000 0.804 32 E CB -0.299 29.412 29.700 0.019 0.000 0.757 32 E HN 0.248 8.406 8.360 0.023 0.216 0.448 33 Q N -1.097 118.730 119.800 0.045 0.000 2.135 33 Q HA -0.280 4.081 4.340 0.034 0.000 0.204 33 Q C 2.640 178.677 176.000 0.061 0.000 0.981 33 Q CA 2.830 58.662 55.803 0.048 0.000 0.856 33 Q CB -0.498 28.268 28.738 0.048 0.000 0.902 33 Q HN -0.207 8.086 8.270 0.040 0.000 0.425 34 L N 0.788 122.070 121.223 0.097 0.000 2.056 34 L HA -0.287 4.104 4.340 0.084 0.000 0.207 34 L C 2.146 179.053 176.870 0.063 0.000 1.078 34 L CA 2.609 57.512 54.840 0.105 0.000 0.749 34 L CB -0.104 42.075 42.059 0.202 0.000 0.901 34 L HN 0.446 8.667 8.230 0.115 0.078 0.433 35 E N -0.851 119.387 120.200 0.063 0.000 2.085 35 E HA -0.457 3.920 4.350 0.044 0.000 0.194 35 E C 2.497 179.111 176.600 0.025 0.000 0.994 35 E CA 2.949 59.375 56.400 0.044 0.000 0.801 35 E CB -0.140 29.587 29.700 0.045 0.000 0.743 35 E HN 0.204 8.498 8.360 0.075 0.110 0.453 36 N N -4.453 114.261 118.700 0.024 0.000 2.520 36 N HA -0.189 4.556 4.740 0.009 0.000 0.185 36 N C 0.226 175.740 175.510 0.006 0.000 1.068 36 N CA 1.478 54.536 53.050 0.013 0.000 0.911 36 N CB 0.496 38.992 38.487 0.015 0.000 0.961 36 N HN -0.220 8.180 8.380 0.032 0.000 0.446 37 G N -1.966 106.839 108.800 0.008 0.000 2.140 37 G HA2 -0.379 3.664 3.960 -0.010 0.000 0.211 37 G HA3 -0.379 3.571 3.960 -0.016 0.000 0.211 37 G C -0.598 174.301 174.900 -0.002 0.000 1.013 37 G CA 0.271 45.368 45.100 -0.005 0.000 0.705 37 G HN -0.036 8.050 8.290 0.020 0.216 0.508 38 K N -0.991 119.418 120.400 0.014 0.000 2.155 38 K HA -0.162 4.162 4.320 0.007 0.000 0.203 38 K C -0.381 176.228 176.600 0.014 0.000 1.052 38 K CA 1.321 57.617 56.287 0.015 0.000 0.948 38 K CB 0.561 33.077 32.500 0.026 0.000 0.728 38 K HN 0.105 8.268 8.250 0.024 0.102 0.448 39 T N -0.943 113.622 114.554 0.017 0.000 2.907 39 T HA 0.112 4.466 4.350 0.007 0.000 0.284 39 T C -1.032 173.647 174.700 -0.036 0.000 1.004 39 T CA -0.247 61.854 62.100 0.002 0.000 1.063 39 T CB 1.103 69.987 68.868 0.027 0.000 0.992 39 T HN -0.468 7.790 8.240 0.028 0.000 0.483 40 K N 3.510 123.882 120.400 -0.047 0.000 2.485 40 K HA 0.087 4.370 4.320 -0.062 0.000 0.200 40 K C -0.791 175.765 176.600 -0.073 0.000 1.344 40 K CA 1.325 57.578 56.287 -0.057 0.000 0.948 40 K CB 0.806 33.283 32.500 -0.039 0.000 1.454 40 K HN 0.374 8.602 8.250 -0.037 0.000 0.502 41 R N -0.348 120.112 120.500 -0.066 0.000 3.026 41 R HA 0.393 4.684 4.340 -0.082 0.000 0.317 41 R C -2.372 173.877 176.300 -0.085 0.000 1.278 41 R CA -3.105 52.953 56.100 -0.069 0.000 1.407 41 R CB -0.364 29.912 30.300 -0.040 0.000 1.368 41 R HN 0.063 8.304 8.270 -0.049 0.000 0.612 42 P HA 0.162 4.544 4.420 -0.063 0.000 0.271 42 P C 0.808 178.008 177.300 -0.166 0.000 1.218 42 P CA -0.435 62.536 63.100 -0.216 0.000 0.780 42 P CB 1.018 32.331 31.700 -0.645 0.000 0.901 43 R N 0.645 121.150 120.500 0.008 0.000 2.120 43 R HA -0.272 4.081 4.340 0.021 0.000 0.234 43 R C 0.773 177.118 176.300 0.076 0.000 1.123 43 R CA 1.952 58.090 56.100 0.065 0.000 0.975 43 R CB -0.352 30.026 30.300 0.130 0.000 0.866 43 R HN 0.432 8.762 8.270 0.101 0.000 0.446 44 F N -4.356 115.602 119.950 0.013 0.000 2.701 44 F HA 0.330 4.866 4.527 0.015 0.000 0.295 44 F C -0.548 175.265 175.800 0.021 0.000 1.165 44 F CA -2.904 55.105 58.000 0.016 0.000 1.399 44 F CB -1.530 37.478 39.000 0.015 0.000 0.996 44 F HN -0.527 7.860 8.300 0.176 0.019 0.513 45 L N 4.083 125.123 121.223 -0.306 0.000 1.971 45 L HA -0.184 3.939 4.340 -0.361 0.000 0.215 45 L C -0.891 175.933 176.870 -0.077 0.000 1.072 45 L CA 4.846 59.543 54.840 -0.238 0.000 0.758 45 L CB -2.676 39.282 42.059 -0.168 0.000 0.889 45 L HN -0.451 7.549 8.230 -0.232 0.091 0.433 46 P HA -0.203 4.225 4.420 0.012 0.000 0.220 46 P C 1.545 178.871 177.300 0.043 0.000 1.148 46 P CA 2.699 65.808 63.100 0.015 0.000 0.803 46 P CB -0.592 31.119 31.700 0.018 0.000 0.782 47 E N -0.753 119.496 120.200 0.081 0.000 2.047 47 E HA -0.301 4.100 4.350 0.084 0.000 0.191 47 E C 2.288 178.965 176.600 0.129 0.000 0.987 47 E CA 3.042 59.513 56.400 0.119 0.000 0.799 47 E CB -1.030 28.782 29.700 0.187 0.000 0.752 47 E HN -0.153 8.160 8.360 0.088 0.101 0.449 48 L N 0.535 121.855 121.223 0.161 0.000 2.013 48 L HA -0.412 4.036 4.340 0.180 0.000 0.212 48 L C 1.321 178.244 176.870 0.087 0.000 1.073 48 L CA 3.325 58.251 54.840 0.143 0.000 0.753 48 L CB -0.552 41.565 42.059 0.097 0.000 0.890 48 L HN 0.002 8.323 8.230 0.152 0.000 0.432 49 A N -1.986 120.870 122.820 0.060 0.000 1.892 49 A HA -0.442 3.922 4.320 0.073 0.000 0.218 49 A C 2.079 179.678 177.584 0.025 0.000 1.188 49 A CA 3.240 55.307 52.037 0.051 0.000 0.631 49 A CB -0.948 18.077 19.000 0.041 0.000 0.822 49 A HN 0.494 8.606 8.150 0.041 0.063 0.447 50 S N -0.539 115.178 115.700 0.028 0.000 2.345 50 S HA -0.388 4.082 4.470 0.000 0.000 0.220 50 S C 2.076 176.685 174.600 0.014 0.000 1.031 50 S CA 3.492 61.702 58.200 0.015 0.000 0.996 50 S CB 0.037 63.251 63.200 0.023 0.000 0.882 50 S HN -0.043 8.185 8.310 0.040 0.106 0.445 51 A N 0.529 123.370 122.820 0.034 0.000 1.883 51 A HA -0.203 4.130 4.320 0.022 0.000 0.217 51 A C 1.569 179.164 177.584 0.019 0.000 1.186 51 A CA 2.518 54.574 52.037 0.032 0.000 0.624 51 A CB -0.161 18.872 19.000 0.055 0.000 0.822 51 A HN -0.093 8.089 8.150 0.053 0.000 0.444 52 L N -5.173 116.066 121.223 0.026 0.000 2.046 52 L HA -0.250 4.094 4.340 0.006 0.000 0.208 52 L C 0.928 177.764 176.870 -0.058 0.000 1.077 52 L CA 1.288 56.128 54.840 -0.000 0.000 0.747 52 L CB 0.615 42.693 42.059 0.031 0.000 0.896 52 L HN -0.177 8.080 8.230 0.045 0.000 0.432 53 G N -2.338 106.425 108.800 -0.062 0.000 2.452 53 G HA2 -0.274 3.702 3.960 -0.067 0.000 0.275 53 G HA3 -0.274 3.630 3.960 -0.093 0.000 0.275 53 G C -0.889 173.902 174.900 -0.182 0.000 1.131 53 G CA -0.082 44.960 45.100 -0.095 0.000 1.031 53 G HN -0.003 8.083 8.290 -0.030 0.185 0.511 54 V N -5.274 114.538 119.914 -0.170 0.000 3.114 54 V HA 0.562 4.459 4.120 -0.372 0.000 0.308 54 V C -1.705 174.350 176.094 -0.066 0.000 1.168 54 V CA -2.937 59.202 62.300 -0.269 0.000 1.015 54 V CB 3.120 34.648 31.823 -0.491 0.000 1.050 54 V HN -0.234 7.799 8.190 -0.084 0.107 0.433 55 S N 0.759 116.451 115.700 -0.013 0.000 2.593 55 S HA -0.030 4.456 4.470 0.027 0.000 0.269 55 S C 0.848 175.527 174.600 0.132 0.000 1.334 55 S CA -0.159 58.080 58.200 0.065 0.000 1.015 55 S CB 1.190 64.438 63.200 0.080 0.000 0.912 55 S HN 0.107 8.373 8.310 -0.074 0.000 0.541 56 V N 4.388 124.350 119.914 0.080 0.000 2.282 56 V HA -0.473 3.684 4.120 0.062 0.000 0.249 56 V C 1.490 177.634 176.094 0.084 0.000 1.057 56 V CA 4.549 66.889 62.300 0.065 0.000 1.032 56 V CB -0.419 31.422 31.823 0.030 0.000 0.645 56 V HN 0.667 8.890 8.190 0.054 0.000 0.447 57 D N -1.133 119.320 120.400 0.089 0.000 2.123 57 D HA -0.275 4.392 4.640 0.046 0.000 0.196 57 D C 1.995 178.374 176.300 0.132 0.000 0.992 57 D CA 4.053 58.103 54.000 0.084 0.000 0.833 57 D CB -0.504 40.340 40.800 0.074 0.000 0.954 57 D HN 0.085 8.501 8.370 0.076 0.000 0.455 58 W N 0.580 121.870 121.300 -0.016 0.000 2.335 58 W HA -0.390 4.318 4.660 -0.013 -0.056 0.311 58 W C 1.490 177.998 176.519 -0.019 0.000 1.213 58 W CA 3.964 61.300 57.345 -0.015 0.000 1.274 58 W CB 0.267 29.720 29.460 -0.011 0.000 1.148 58 W HN -0.293 8.073 8.180 0.309 0.000 0.498 59 L N -3.777 117.599 121.223 0.256 0.000 2.141 59 L HA -0.442 3.843 4.340 -0.091 0.000 0.209 59 L C 2.544 179.372 176.870 -0.070 0.000 1.094 59 L CA 2.550 57.425 54.840 0.059 0.000 0.763 59 L CB -0.240 41.901 42.059 0.136 0.000 0.908 59 L HN -0.255 8.196 8.230 0.368 0.000 0.437 60 L N -0.941 120.260 121.223 -0.036 0.000 1.950 60 L HA -0.289 4.011 4.340 -0.066 0.000 0.210 60 L C 1.682 178.494 176.870 -0.098 0.000 1.079 60 L CA 3.225 58.030 54.840 -0.058 0.000 0.754 60 L CB -0.194 41.848 42.059 -0.027 0.000 0.889 60 L HN 0.338 8.384 8.230 0.020 0.196 0.433 61 N N -2.738 115.907 118.700 -0.092 0.000 2.531 61 N HA 0.023 4.689 4.740 -0.123 0.000 0.223 61 N C -0.488 174.892 175.510 -0.217 0.000 1.023 61 N CA 0.676 53.655 53.050 -0.118 0.000 1.124 61 N CB 3.102 41.551 38.487 -0.062 0.000 1.427 61 N HN 0.328 8.677 8.380 -0.051 0.000 0.558 62 G N -0.778 107.914 108.800 -0.179 0.000 2.141 62 G HA2 -0.117 3.521 3.960 -0.658 0.000 0.177 62 G HA3 -0.117 3.653 3.960 -0.316 0.000 0.177 62 G C -1.865 173.049 174.900 0.023 0.000 1.510 62 G CA 0.066 45.001 45.100 -0.276 0.000 1.082 62 G HN -0.651 7.602 8.290 -0.061 0.000 0.622 63 T N 0.000 114.705 114.554 0.251 0.000 3.816 63 T HA 0.000 4.427 4.350 0.129 0.000 0.228 63 T CA 0.000 62.221 62.100 0.202 0.000 1.349 63 T CB 0.000 68.951 68.868 0.139 0.000 0.612 63 T HN 0.000 8.555 8.240 0.525 0.000 0.658