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 1k8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGQVVQFKLS DIGEGIREVT VKEWYVKEGD TVSQFDSICE VQSDKASVTI DATA SEQUENCE TSRYDGVIKK LYYNLDDIAY VGKPLVDIET EALKDLE 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 4.460 4.480 -0.033 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 G N 4.252 113.042 108.800 -0.017 0.000 2.151 2 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.140 2 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.140 2 G C -1.342 173.553 174.900 -0.009 0.000 1.020 2 G CA 0.015 45.108 45.100 -0.012 0.000 0.688 2 G HN 0.656 8.934 8.290 -0.021 0.000 0.500 3 Q N -1.722 118.073 119.800 -0.010 0.000 2.416 3 Q HA 0.289 4.627 4.340 -0.003 0.000 0.281 3 Q C -1.840 174.159 176.000 -0.002 0.000 1.067 3 Q CA -1.320 54.480 55.803 -0.005 0.000 0.809 3 Q CB 2.951 31.686 28.738 -0.005 0.000 1.418 3 Q HN -0.399 7.863 8.270 -0.014 0.000 0.411 4 V N -3.923 115.994 119.914 0.005 0.000 2.715 4 V HA 0.301 4.427 4.120 0.010 0.000 0.310 4 V C -1.118 174.990 176.094 0.023 0.000 1.054 4 V CA -1.689 60.620 62.300 0.014 0.000 0.928 4 V CB 2.196 34.031 31.823 0.020 0.000 1.007 4 V HN 0.055 8.248 8.190 0.006 0.000 0.437 5 V N -0.565 119.370 119.914 0.034 0.000 2.439 5 V HA 0.432 4.576 4.120 0.040 0.000 0.282 5 V C -0.841 175.300 176.094 0.077 0.000 1.039 5 V CA -1.273 61.056 62.300 0.049 0.000 0.913 5 V CB 1.998 33.851 31.823 0.050 0.000 0.983 5 V HN 0.884 9.005 8.190 0.032 0.089 0.460 6 Q N 5.159 125.007 119.800 0.080 0.000 2.245 6 Q HA 0.724 5.343 4.340 0.132 -0.201 0.256 6 Q C -0.574 175.522 176.000 0.159 0.000 0.942 6 Q CA -1.048 54.819 55.803 0.108 0.000 0.896 6 Q CB 2.752 31.526 28.738 0.059 0.000 1.272 6 Q HN 0.189 8.496 8.270 0.061 0.000 0.442 7 F N 5.364 125.348 119.950 0.057 0.000 2.408 7 F HA 0.237 4.790 4.527 0.044 0.000 0.344 7 F C -2.350 173.491 175.800 0.068 0.000 1.112 7 F CA -1.324 56.712 58.000 0.060 0.000 1.096 7 F CB 2.396 41.438 39.000 0.071 0.000 1.129 7 F HN 0.919 9.406 8.300 0.312 0.000 0.486 8 K N 8.566 128.553 120.400 -0.688 0.000 2.426 8 K HA 0.085 4.084 4.320 -0.535 0.000 0.254 8 K C -1.700 174.447 176.600 -0.755 0.000 0.936 8 K CA -2.058 53.864 56.287 -0.607 0.000 0.801 8 K CB 2.910 35.269 32.500 -0.234 0.000 1.139 8 K HN 0.199 8.197 8.250 -0.420 0.000 0.424 9 L N 7.023 127.883 121.223 -0.604 0.000 2.660 9 L HA -0.090 4.045 4.340 -0.341 0.000 0.272 9 L C -1.498 175.279 176.870 -0.155 0.000 1.194 9 L CA 1.390 56.038 54.840 -0.320 0.000 0.945 9 L CB -0.115 41.854 42.059 -0.150 0.000 1.212 9 L HN 0.653 8.595 8.230 -0.480 0.000 0.490 10 S N 3.491 119.142 115.700 -0.080 0.000 3.009 10 S HA 0.303 4.759 4.470 -0.024 0.000 0.254 10 S C -0.723 173.886 174.600 0.015 0.000 1.004 10 S CA -0.084 58.102 58.200 -0.024 0.000 1.119 10 S CB 0.609 63.798 63.200 -0.020 0.000 1.075 10 S HN 0.502 8.783 8.310 -0.048 0.000 0.618 11 D N -0.009 120.409 120.400 0.029 0.000 2.263 11 D HA -0.053 4.611 4.640 0.040 0.000 0.208 11 D C -0.046 176.268 176.300 0.023 0.000 0.971 11 D CA 1.567 55.588 54.000 0.036 0.000 0.867 11 D CB 0.398 41.224 40.800 0.043 0.000 0.929 11 D HN -0.037 8.349 8.370 0.027 0.000 0.492 12 I N -6.176 114.405 120.570 0.019 0.000 3.445 12 I HA 0.341 4.520 4.170 0.015 0.000 0.303 12 I C -0.503 175.622 176.117 0.013 0.000 1.129 12 I CA -2.438 58.872 61.300 0.016 0.000 0.989 12 I CB 1.072 39.084 38.000 0.019 0.000 1.314 12 I HN -0.845 7.331 8.210 0.017 0.045 0.488 13 G N -1.832 106.974 108.800 0.011 0.000 2.651 13 G HA2 -0.110 3.854 3.960 0.008 0.000 0.260 13 G HA3 -0.110 3.854 3.960 0.006 0.000 0.260 13 G C 0.099 175.005 174.900 0.011 0.000 1.216 13 G CA -0.302 44.803 45.100 0.009 0.000 0.913 13 G HN 0.031 8.328 8.290 0.011 0.000 0.535 14 E N -0.830 119.375 120.200 0.008 0.000 2.368 14 E HA 0.126 4.487 4.350 0.018 0.000 0.188 14 E C -0.583 176.020 176.600 0.005 0.000 1.061 14 E CA 0.584 56.990 56.400 0.011 0.000 0.933 14 E CB -0.117 29.588 29.700 0.008 0.000 1.091 14 E HN 0.295 8.659 8.360 0.006 0.000 0.458 15 G N -2.787 106.014 108.800 0.001 0.000 5.364 15 G HA2 0.081 4.033 3.960 -0.013 0.000 0.220 15 G HA3 0.081 4.037 3.960 -0.007 0.000 0.220 15 G C -1.041 173.853 174.900 -0.011 0.000 0.838 15 G CA -0.194 44.901 45.100 -0.008 0.000 0.727 15 G HN 0.088 8.273 8.290 0.003 0.107 0.303 16 I N -3.507 117.059 120.570 -0.007 0.000 3.580 16 I HA 0.563 4.726 4.170 -0.012 0.000 0.296 16 I C -1.439 174.673 176.117 -0.008 0.000 1.146 16 I CA -2.004 59.292 61.300 -0.007 0.000 1.051 16 I CB 1.696 39.696 38.000 -0.001 0.000 1.364 16 I HN -0.763 7.446 8.210 -0.001 0.000 0.482 17 R N 0.057 120.555 120.500 -0.005 0.000 2.697 17 R HA -0.163 4.169 4.340 -0.012 0.000 0.265 17 R C -0.945 175.364 176.300 0.015 0.000 1.009 17 R CA 0.614 56.713 56.100 -0.001 0.000 1.099 17 R CB 0.447 30.749 30.300 0.002 0.000 0.965 17 R HN 0.023 8.291 8.270 -0.004 0.000 0.428 18 E N 0.194 120.411 120.200 0.028 0.000 2.254 18 E HA 0.050 4.441 4.350 0.069 0.000 0.258 18 E C -1.208 175.423 176.600 0.052 0.000 1.033 18 E CA -0.631 55.812 56.400 0.072 0.000 0.893 18 E CB 1.481 31.285 29.700 0.174 0.000 1.204 18 E HN -0.130 8.239 8.360 0.015 0.000 0.425 19 V N -1.064 118.876 119.914 0.044 0.000 2.876 19 V HA 0.291 4.427 4.120 0.026 0.000 0.312 19 V C -1.738 174.357 176.094 0.003 0.000 1.085 19 V CA -1.854 60.460 62.300 0.024 0.000 0.945 19 V CB 4.107 35.944 31.823 0.024 0.000 1.017 19 V HN 0.006 8.226 8.190 0.048 0.000 0.428 20 T N 6.060 120.622 114.554 0.014 0.000 2.936 20 T HA 0.358 4.826 4.350 -0.006 -0.122 0.282 20 T C -1.100 173.624 174.700 0.040 0.000 1.003 20 T CA -0.744 61.370 62.100 0.023 0.000 1.005 20 T CB 1.783 70.675 68.868 0.040 0.000 1.097 20 T HN 0.161 8.413 8.240 0.021 0.000 0.532 21 V N 1.007 120.974 119.914 0.088 0.000 2.614 21 V HA -0.238 3.842 4.120 -0.067 0.000 0.291 21 V C -0.144 175.962 176.094 0.020 0.000 1.049 21 V CA 0.906 63.214 62.300 0.014 0.000 1.038 21 V CB -0.042 31.800 31.823 0.032 0.000 0.980 21 V HN -0.138 8.142 8.190 0.149 0.000 0.481 22 K N 5.610 125.982 120.400 -0.048 0.000 2.365 22 K HA 0.106 4.447 4.320 0.035 0.000 0.195 22 K C -0.306 176.298 176.600 0.006 0.000 1.079 22 K CA -0.071 56.215 56.287 -0.003 0.000 0.979 22 K CB 2.001 34.495 32.500 -0.010 0.000 0.929 22 K HN 0.922 8.981 8.250 -0.114 0.124 0.523 23 E N -0.432 119.726 120.200 -0.071 0.000 2.274 23 E HA 0.212 4.626 4.350 0.108 0.000 0.269 23 E C -2.532 174.027 176.600 -0.069 0.000 0.891 23 E CA -0.392 56.015 56.400 0.012 0.000 0.784 23 E CB 2.936 32.656 29.700 0.032 0.000 1.225 23 E HN -0.124 8.126 8.360 -0.183 0.000 0.412 24 W N 4.110 125.481 121.300 0.118 0.000 2.538 24 W HA 0.282 5.005 4.660 0.104 0.000 0.322 24 W C -0.434 176.127 176.519 0.069 0.000 1.028 24 W CA -1.080 56.318 57.345 0.088 0.000 1.228 24 W CB 2.327 31.804 29.460 0.028 0.000 1.356 24 W HN 0.363 8.715 8.180 0.287 0.000 0.452 25 Y N 4.520 125.026 120.300 0.342 0.000 2.666 25 Y HA 0.090 4.749 4.550 0.183 0.000 0.264 25 Y C -2.226 173.800 175.900 0.210 0.000 1.054 25 Y CA -0.241 57.985 58.100 0.210 0.000 1.121 25 Y CB 0.987 39.523 38.460 0.127 0.000 1.190 25 Y HN 0.063 8.695 8.280 0.588 0.000 0.587 26 V N -8.803 111.309 119.914 0.329 0.000 3.258 26 V HA 0.355 4.572 4.120 0.163 0.000 0.299 26 V C -2.426 173.696 176.094 0.048 0.000 1.376 26 V CA -2.508 59.916 62.300 0.208 0.000 1.063 26 V CB 3.170 35.156 31.823 0.272 0.000 1.103 26 V HN -0.669 7.753 8.190 0.386 0.000 0.451 27 K N -0.417 119.985 120.400 0.002 0.000 2.536 27 K HA 0.289 4.510 4.320 -0.166 0.000 0.269 27 K C -1.294 175.274 176.600 -0.054 0.000 0.965 27 K CA -1.574 54.666 56.287 -0.078 0.000 0.860 27 K CB 3.469 35.929 32.500 -0.067 0.000 1.423 27 K HN -0.047 8.228 8.250 0.041 0.000 0.438 28 E N 1.291 121.442 120.200 -0.081 0.000 2.529 28 E HA -0.314 4.047 4.350 -0.036 -0.033 0.259 28 E C 0.483 177.068 176.600 -0.024 0.000 0.966 28 E CA 2.118 58.489 56.400 -0.049 0.000 0.937 28 E CB -0.483 29.182 29.700 -0.059 0.000 0.923 28 E HN 0.486 8.774 8.360 -0.120 0.000 0.468 29 G N 3.956 112.752 108.800 -0.008 0.000 2.189 29 G HA2 -0.466 3.488 3.960 0.003 0.000 0.267 29 G HA3 -0.466 3.491 3.960 -0.006 0.000 0.267 29 G C -0.825 174.079 174.900 0.007 0.000 0.975 29 G CA 0.216 45.316 45.100 -0.001 0.000 0.644 29 G HN 0.161 8.306 8.290 -0.003 0.143 0.537 30 D N 0.968 121.376 120.400 0.012 0.000 2.229 30 D HA 0.254 4.907 4.640 0.023 0.000 0.249 30 D C -1.068 175.255 176.300 0.038 0.000 1.027 30 D CA -0.822 53.194 54.000 0.026 0.000 0.923 30 D CB 2.406 43.224 40.800 0.030 0.000 1.174 30 D HN 0.003 8.213 8.370 0.008 0.165 0.443 31 T N 2.136 116.715 114.554 0.042 0.000 2.902 31 T HA 0.585 5.088 4.350 0.036 -0.132 0.283 31 T C -0.208 174.522 174.700 0.049 0.000 1.009 31 T CA -0.129 61.995 62.100 0.039 0.000 1.051 31 T CB 1.697 70.583 68.868 0.029 0.000 0.999 31 T HN 0.016 8.282 8.240 0.042 0.000 0.474 32 V N -0.276 119.658 119.914 0.034 0.000 3.093 32 V HA 0.289 4.440 4.120 0.051 0.000 0.320 32 V C -1.018 175.043 176.094 -0.055 0.000 1.093 32 V CA -1.969 60.344 62.300 0.021 0.000 1.016 32 V CB 1.935 33.775 31.823 0.029 0.000 1.096 32 V HN 1.055 9.131 8.190 0.029 0.132 0.452 33 S N -0.331 115.278 115.700 -0.151 0.000 2.740 33 S HA 0.283 4.585 4.470 -0.280 0.000 0.300 33 S C -0.090 174.257 174.600 -0.421 0.000 1.147 33 S CA -1.779 56.184 58.200 -0.395 0.000 0.871 33 S CB 2.672 65.363 63.200 -0.849 0.000 1.173 33 S HN -0.520 7.729 8.310 -0.100 0.000 0.510 34 Q N 1.069 120.540 119.800 -0.549 0.000 2.224 34 Q HA -0.211 4.052 4.340 -0.226 -0.058 0.203 34 Q C 1.537 177.389 176.000 -0.246 0.000 0.970 34 Q CA 3.374 58.968 55.803 -0.348 0.000 0.865 34 Q CB 0.311 28.857 28.738 -0.320 0.000 0.922 34 Q HN 0.663 8.533 8.270 -0.667 0.000 0.445 35 F N -6.765 113.150 119.950 -0.057 0.000 2.717 35 F HA 0.276 4.752 4.527 -0.086 0.000 0.295 35 F C -0.720 175.023 175.800 -0.096 0.000 1.117 35 F CA -1.733 56.221 58.000 -0.077 0.000 1.361 35 F CB -0.112 38.846 39.000 -0.070 0.000 1.112 35 F HN -0.554 6.904 8.300 -1.360 0.027 0.594 36 D N 2.125 122.606 120.400 0.134 0.000 2.500 36 D HA 0.105 4.829 4.640 0.140 0.000 0.219 36 D C -0.558 175.761 176.300 0.032 0.000 1.137 36 D CA -1.289 52.801 54.000 0.149 0.000 0.946 36 D CB -0.452 40.477 40.800 0.216 0.000 1.022 36 D HN -0.136 7.946 8.370 -0.291 0.114 0.518 37 S N 3.241 118.928 115.700 -0.022 0.000 2.569 37 S HA -0.146 4.285 4.470 -0.065 0.000 0.274 37 S C 0.021 174.625 174.600 0.006 0.000 1.353 37 S CA 0.604 58.773 58.200 -0.052 0.000 1.023 37 S CB 0.657 63.791 63.200 -0.110 0.000 0.876 37 S HN -0.443 7.829 8.310 -0.063 0.000 0.540 38 I N -0.176 120.358 120.570 -0.060 0.000 2.185 38 I HA -0.116 4.154 4.170 0.167 0.000 0.235 38 I C -0.205 175.812 176.117 -0.167 0.000 1.069 38 I CA 3.085 64.389 61.300 0.008 0.000 1.354 38 I CB 0.710 38.684 38.000 -0.043 0.000 1.093 38 I HN -0.284 7.850 8.210 -0.127 0.000 0.411 39 C N -6.187 112.757 119.300 -0.595 0.000 3.090 39 C HA 0.878 4.827 4.460 -1.123 -0.163 0.305 39 C C -1.929 172.658 174.990 -0.672 0.000 1.292 39 C CA -3.146 55.213 59.018 -1.098 0.000 1.482 39 C CB 4.526 31.138 27.740 -1.880 0.000 1.897 39 C HN -0.542 7.357 8.230 -0.551 0.000 0.469 40 E N -0.674 119.188 120.200 -0.562 0.000 2.274 40 E HA 0.364 4.607 4.350 -0.278 -0.059 0.269 40 E C -1.509 174.959 176.600 -0.220 0.000 0.891 40 E CA -0.769 55.450 56.400 -0.302 0.000 0.784 40 E CB 3.190 32.775 29.700 -0.191 0.000 1.225 40 E HN 0.506 8.434 8.360 -0.720 0.000 0.412 41 V N -0.983 118.857 119.914 -0.124 0.000 2.581 41 V HA 0.535 4.776 4.120 -0.064 -0.159 0.303 41 V C -1.809 174.268 176.094 -0.029 0.000 1.041 41 V CA -2.454 59.814 62.300 -0.054 0.000 0.907 41 V CB 2.718 34.543 31.823 0.004 0.000 0.994 41 V HN 0.328 8.453 8.190 -0.109 0.000 0.442 42 Q N 4.767 124.558 119.800 -0.015 0.000 2.310 42 Q HA 0.354 4.689 4.340 -0.008 0.000 0.270 42 Q C -1.510 174.492 176.000 0.003 0.000 1.025 42 Q CA -1.199 54.600 55.803 -0.007 0.000 0.772 42 Q CB 2.483 31.217 28.738 -0.007 0.000 1.253 42 Q HN 0.167 8.430 8.270 -0.011 0.000 0.450 43 S N 3.672 119.375 115.700 0.005 0.000 2.568 43 S HA 0.256 4.732 4.470 0.010 0.000 0.302 43 S C -0.382 174.222 174.600 0.006 0.000 1.082 43 S CA -1.762 56.443 58.200 0.008 0.000 1.009 43 S CB 1.656 64.863 63.200 0.011 0.000 1.069 43 S HN 0.180 8.492 8.310 0.003 0.000 0.500 44 D N 4.264 124.668 120.400 0.007 0.000 2.239 44 D HA -0.261 4.382 4.640 0.005 0.000 0.202 44 D C 0.255 176.558 176.300 0.005 0.000 0.993 44 D CA 2.522 56.525 54.000 0.006 0.000 0.874 44 D CB -0.251 40.553 40.800 0.006 0.000 0.922 44 D HN 0.362 8.737 8.370 0.008 0.000 0.464 45 K N 0.142 120.545 120.400 0.005 0.000 1.974 45 K HA -0.135 4.187 4.320 0.004 0.000 0.211 45 K C -0.184 176.418 176.600 0.003 0.000 1.039 45 K CA 1.176 57.466 56.287 0.005 0.000 0.947 45 K CB 0.319 32.823 32.500 0.006 0.000 0.735 45 K HN -0.193 8.018 8.250 0.007 0.043 0.441 46 A N -4.019 118.803 122.820 0.004 0.000 2.566 46 A HA 0.249 4.569 4.320 0.000 0.000 0.292 46 A C -2.509 175.074 177.584 -0.000 0.000 1.112 46 A CA -0.833 51.205 52.037 0.001 0.000 0.707 46 A CB 2.257 21.259 19.000 0.002 0.000 1.302 46 A HN -0.394 7.759 8.150 0.006 0.000 0.409 47 S N 0.643 116.340 115.700 -0.005 0.000 2.422 47 S HA 0.132 4.596 4.470 -0.010 0.000 0.298 47 S C -0.670 173.921 174.600 -0.016 0.000 1.118 47 S CA -0.423 57.771 58.200 -0.011 0.000 1.083 47 S CB 0.490 63.681 63.200 -0.014 0.000 0.971 47 S HN 0.128 8.434 8.310 -0.006 0.000 0.478 48 V N 6.844 126.747 119.914 -0.017 0.000 2.472 48 V HA 0.225 4.334 4.120 -0.018 0.000 0.290 48 V C -1.156 174.904 176.094 -0.057 0.000 1.037 48 V CA -1.297 60.991 62.300 -0.021 0.000 0.908 48 V CB 0.971 32.799 31.823 0.008 0.000 0.985 48 V HN 0.699 8.880 8.190 -0.014 0.000 0.454 49 T N 0.358 114.869 114.554 -0.072 0.000 2.879 49 T HA 0.197 4.454 4.350 -0.154 0.000 0.290 49 T C -0.661 173.952 174.700 -0.145 0.000 0.993 49 T CA -1.249 60.780 62.100 -0.119 0.000 0.975 49 T CB 2.141 70.951 68.868 -0.097 0.000 0.981 49 T HN 0.043 8.251 8.240 -0.053 0.000 0.439 50 I N 8.041 128.467 120.570 -0.240 0.000 2.297 50 I HA 0.200 4.255 4.170 -0.192 0.000 0.291 50 I C -0.472 175.521 176.117 -0.207 0.000 1.033 50 I CA -0.758 60.375 61.300 -0.278 0.000 1.253 50 I CB 0.020 37.668 38.000 -0.587 0.000 1.396 50 I HN 0.577 8.611 8.210 -0.294 0.000 0.476 51 T N 5.457 119.934 114.554 -0.129 0.000 2.852 51 T HA 0.229 4.520 4.350 -0.099 0.000 0.281 51 T C -0.414 174.243 174.700 -0.073 0.000 0.993 51 T CA -1.448 60.597 62.100 -0.093 0.000 0.933 51 T CB 1.189 70.017 68.868 -0.067 0.000 1.187 51 T HN 0.098 8.274 8.240 -0.107 0.000 0.559 52 S N 0.307 115.974 115.700 -0.055 0.000 2.670 52 S HA 0.158 4.622 4.470 -0.010 0.000 0.241 52 S C -0.433 174.173 174.600 0.010 0.000 1.077 52 S CA -0.087 58.101 58.200 -0.021 0.000 0.899 52 S CB 1.113 64.297 63.200 -0.027 0.000 0.835 52 S HN 0.434 8.705 8.310 -0.066 0.000 0.481 53 R N -5.054 115.422 120.500 -0.040 0.000 4.000 53 R HA -0.320 3.945 4.340 -0.126 0.000 0.362 53 R C -1.326 174.908 176.300 -0.110 0.000 1.183 53 R CA 1.491 57.550 56.100 -0.068 0.000 1.011 53 R CB -2.454 27.847 30.300 0.003 0.000 1.501 53 R HN 0.242 8.471 8.270 -0.069 0.000 0.553 54 Y N -4.398 115.847 120.300 -0.091 0.000 2.851 54 Y HA -0.084 4.406 4.550 -0.100 0.000 0.359 54 Y C -1.921 173.910 175.900 -0.114 0.000 1.231 54 Y CA -1.164 56.881 58.100 -0.092 0.000 1.106 54 Y CB 3.368 41.794 38.460 -0.056 0.000 1.409 54 Y HN -0.933 7.268 8.280 -0.008 0.075 0.454 55 D N 1.065 121.566 120.400 0.167 0.000 2.317 55 D HA 0.252 4.953 4.640 -0.032 -0.081 0.234 55 D C -0.162 176.161 176.300 0.038 0.000 1.112 55 D CA -0.341 53.678 54.000 0.032 0.000 0.840 55 D CB 0.600 41.404 40.800 0.006 0.000 1.078 55 D HN 0.126 8.705 8.370 0.348 0.000 0.486 56 G N -0.355 108.458 108.800 0.021 0.000 2.600 56 G HA2 0.554 4.585 3.960 0.009 0.000 0.303 56 G HA3 0.554 4.562 3.960 0.024 -0.034 0.303 56 G C -2.437 172.477 174.900 0.022 0.000 1.253 56 G CA -1.079 44.032 45.100 0.019 0.000 0.974 56 G HN -0.039 8.156 8.290 0.010 0.100 0.483 57 V N 1.415 121.341 119.914 0.021 0.000 2.370 57 V HA 0.154 4.289 4.120 0.026 0.000 0.283 57 V C -0.722 175.392 176.094 0.034 0.000 1.023 57 V CA -0.581 61.734 62.300 0.024 0.000 0.857 57 V CB 0.910 32.742 31.823 0.015 0.000 0.985 57 V HN -0.377 7.822 8.190 0.015 0.000 0.443 58 I N 8.234 128.829 120.570 0.042 0.000 2.331 58 I HA 0.206 4.586 4.170 0.058 -0.175 0.292 58 I C -1.133 175.002 176.117 0.030 0.000 0.998 58 I CA -0.441 60.890 61.300 0.051 0.000 1.267 58 I CB 0.646 38.690 38.000 0.074 0.000 1.386 58 I HN 1.073 9.194 8.210 0.040 0.114 0.476 59 K N 6.288 126.703 120.400 0.026 0.000 2.214 59 K HA -0.051 4.325 4.320 0.007 -0.051 0.201 59 K C -0.511 176.090 176.600 0.001 0.000 1.049 59 K CA 0.871 57.165 56.287 0.011 0.000 0.978 59 K CB 1.516 34.022 32.500 0.010 0.000 0.842 59 K HN -0.057 8.214 8.250 0.036 0.000 0.474 60 K N -2.963 117.441 120.400 0.006 0.000 2.469 60 K HA 0.251 4.730 4.320 -0.026 -0.174 0.254 60 K C -2.372 174.220 176.600 -0.013 0.000 0.939 60 K CA -1.787 54.494 56.287 -0.010 0.000 0.812 60 K CB 2.442 34.939 32.500 -0.004 0.000 1.301 60 K HN -0.657 7.606 8.250 0.022 0.000 0.433 61 L N 0.642 121.829 121.223 -0.060 0.000 2.436 61 L HA 0.235 4.554 4.340 -0.035 0.000 0.268 61 L C -1.015 175.790 176.870 -0.108 0.000 0.974 61 L CA -0.066 54.703 54.840 -0.117 0.000 0.826 61 L CB 3.275 45.142 42.059 -0.320 0.000 1.291 61 L HN 0.213 8.621 8.230 -0.068 -0.219 0.406 62 Y N 4.902 125.050 120.300 -0.253 0.000 2.609 62 Y HA 0.109 4.508 4.550 -0.250 0.000 0.281 62 Y C -1.028 174.709 175.900 -0.272 0.000 1.132 62 Y CA 0.421 58.322 58.100 -0.333 0.000 1.264 62 Y CB 3.352 41.496 38.460 -0.526 0.000 1.325 62 Y HN 0.312 8.586 8.280 -0.009 0.000 0.514 63 Y N -1.680 118.686 120.300 0.111 0.000 2.313 63 Y HA 0.147 4.899 4.550 0.018 -0.191 0.332 63 Y C -0.680 175.280 175.900 0.100 0.000 1.071 63 Y CA -0.102 58.070 58.100 0.120 0.000 1.169 63 Y CB 0.587 39.194 38.460 0.245 0.000 1.192 63 Y HN -0.155 8.145 8.280 0.034 0.000 0.487 64 N N 0.831 119.677 118.700 0.242 0.000 2.813 64 N HA 0.066 4.610 4.740 -0.327 0.000 0.320 64 N C -0.668 175.131 175.510 0.481 0.000 1.315 64 N CA -1.041 52.088 53.050 0.132 0.000 0.871 64 N CB 2.021 40.472 38.487 -0.060 0.000 1.241 64 N HN -0.015 8.715 8.380 0.243 -0.205 0.602 65 L N -3.346 118.165 121.223 0.480 0.000 2.263 65 L HA -0.250 4.369 4.340 0.362 -0.062 0.216 65 L C 0.533 177.515 176.870 0.187 0.000 1.111 65 L CA 2.934 57.980 54.840 0.342 0.000 0.773 65 L CB -0.088 42.119 42.059 0.247 0.000 0.906 65 L HN 0.236 8.697 8.230 0.384 0.000 0.439 66 D N -5.556 114.934 120.400 0.151 0.000 2.380 66 D HA 0.001 4.692 4.640 0.085 0.000 0.212 66 D C 0.049 176.406 176.300 0.094 0.000 1.021 66 D CA 1.344 55.403 54.000 0.097 0.000 0.884 66 D CB 0.407 41.246 40.800 0.065 0.000 1.001 66 D HN -0.233 8.179 8.370 0.154 0.051 0.506 67 D N -1.390 119.087 120.400 0.128 0.000 2.345 67 D HA 0.036 4.728 4.640 0.087 0.000 0.247 67 D C -1.254 175.032 176.300 -0.023 0.000 1.108 67 D CA 0.437 54.501 54.000 0.106 0.000 0.894 67 D CB 0.812 41.775 40.800 0.271 0.000 1.203 67 D HN -0.932 7.435 8.370 0.163 0.101 0.430 68 I N 0.442 120.922 120.570 -0.150 0.000 2.385 68 I HA 0.034 4.248 4.170 -0.128 -0.120 0.294 68 I C -1.208 174.472 176.117 -0.729 0.000 0.988 68 I CA -1.363 59.814 61.300 -0.205 0.000 1.265 68 I CB 0.630 38.652 38.000 0.037 0.000 1.388 68 I HN 0.269 8.437 8.210 -0.070 0.000 0.480 69 A N 7.290 129.760 122.820 -0.584 0.000 2.303 69 A HA 0.255 3.585 4.320 -1.651 0.000 0.317 69 A C -2.109 175.303 177.584 -0.287 0.000 1.149 69 A CA -1.347 50.224 52.037 -0.776 0.000 0.822 69 A CB 2.846 21.680 19.000 -0.276 0.000 1.131 69 A HN 0.957 8.838 8.150 -0.265 0.110 0.493 70 Y N -1.379 118.861 120.300 -0.100 0.000 2.446 70 Y HA 0.180 4.696 4.550 -0.057 0.000 0.338 70 Y C -0.341 175.542 175.900 -0.029 0.000 1.055 70 Y CA -2.876 55.197 58.100 -0.045 0.000 1.101 70 Y CB 1.710 40.162 38.460 -0.014 0.000 1.221 70 Y HN -0.045 7.828 8.280 -0.678 0.000 0.460 71 V N 0.781 120.767 119.914 0.120 0.000 2.555 71 V HA 0.185 4.538 4.120 -0.003 -0.235 0.286 71 V C 1.329 177.453 176.094 0.050 0.000 1.044 71 V CA -0.165 62.160 62.300 0.042 0.000 1.026 71 V CB -0.941 30.896 31.823 0.023 0.000 0.981 71 V HN 0.518 8.790 8.190 0.135 0.000 0.480 72 G N 7.103 115.914 108.800 0.018 0.000 2.336 72 G HA2 -0.221 3.743 3.960 0.007 0.000 0.194 72 G HA3 -0.221 3.760 3.960 0.035 0.000 0.194 72 G C -0.812 174.097 174.900 0.016 0.000 0.999 72 G CA -0.121 44.991 45.100 0.020 0.000 0.669 72 G HN 0.553 8.837 8.290 -0.011 0.000 0.482 73 K N 1.573 121.983 120.400 0.017 0.000 2.443 73 K HA 0.563 4.880 4.320 -0.005 0.000 0.252 73 K C -2.833 173.747 176.600 -0.034 0.000 0.933 73 K CA -3.316 52.973 56.287 0.003 0.000 0.792 73 K CB 2.277 34.800 32.500 0.037 0.000 1.185 73 K HN -0.745 7.460 8.250 0.022 0.059 0.425 74 P HA -0.152 4.206 4.420 -0.103 0.000 0.271 74 P C -1.628 175.641 177.300 -0.053 0.000 1.233 74 P CA 0.870 63.931 63.100 -0.064 0.000 0.795 74 P CB 0.746 32.425 31.700 -0.034 0.000 0.936 75 L N -1.495 119.713 121.223 -0.026 0.000 2.641 75 L HA 0.431 4.783 4.340 0.020 0.000 0.207 75 L C -1.170 175.785 176.870 0.141 0.000 1.049 75 L CA -0.202 54.685 54.840 0.077 0.000 0.866 75 L CB 3.165 45.331 42.059 0.180 0.000 1.264 75 L HN 0.602 8.716 8.230 -0.038 0.094 0.483 76 V N -3.269 116.781 119.914 0.226 0.000 2.971 76 V HA 0.324 4.522 4.120 0.130 0.000 0.309 76 V C -2.874 173.322 176.094 0.171 0.000 1.130 76 V CA -2.212 60.216 62.300 0.214 0.000 0.964 76 V CB 4.022 36.045 31.823 0.334 0.000 1.029 76 V HN -0.741 7.599 8.190 0.250 0.000 0.427 77 D N 7.635 128.100 120.400 0.108 0.000 2.303 77 D HA 0.388 5.207 4.640 0.094 -0.122 0.236 77 D C -1.132 175.216 176.300 0.080 0.000 1.068 77 D CA -0.522 53.528 54.000 0.083 0.000 0.830 77 D CB 0.963 41.790 40.800 0.045 0.000 1.109 77 D HN -0.061 8.361 8.370 0.087 0.000 0.496 78 I N 1.949 122.567 120.570 0.081 0.000 2.730 78 I HA 0.698 5.140 4.170 0.057 -0.238 0.298 78 I C -1.428 174.715 176.117 0.044 0.000 1.089 78 I CA -2.047 59.292 61.300 0.066 0.000 1.041 78 I CB 4.822 42.870 38.000 0.080 0.000 1.235 78 I HN 1.024 9.170 8.210 0.088 0.117 0.423 79 E N 4.805 125.021 120.200 0.028 0.000 2.115 79 E HA 0.239 4.594 4.350 0.009 0.000 0.282 79 E C -1.497 175.103 176.600 -0.000 0.000 0.987 79 E CA -0.661 55.745 56.400 0.009 0.000 0.797 79 E CB 1.534 31.234 29.700 -0.000 0.000 1.086 79 E HN 0.118 8.446 8.360 0.029 0.049 0.397 80 T N 1.970 116.519 114.554 -0.009 0.000 2.896 80 T HA 0.362 4.693 4.350 -0.032 0.000 0.297 80 T C -0.953 173.703 174.700 -0.073 0.000 1.108 80 T CA -2.192 59.894 62.100 -0.024 0.000 1.004 80 T CB 2.235 71.114 68.868 0.017 0.000 1.159 80 T HN -0.076 8.162 8.240 -0.005 0.000 0.499 81 E N 2.597 122.699 120.200 -0.164 0.000 2.436 81 E HA -0.175 4.054 4.350 -0.202 0.000 0.262 81 E C 0.154 176.694 176.600 -0.099 0.000 1.063 81 E CA 0.060 56.327 56.400 -0.223 0.000 0.944 81 E CB 0.593 29.990 29.700 -0.506 0.000 0.950 81 E HN 0.148 8.391 8.360 -0.196 0.000 0.444 82 A N 4.395 127.167 122.820 -0.080 0.000 2.558 82 A HA -0.154 4.151 4.320 -0.025 0.000 0.262 82 A C -0.537 177.041 177.584 -0.009 0.000 1.049 82 A CA 1.101 53.117 52.037 -0.035 0.000 0.804 82 A CB -0.153 18.829 19.000 -0.031 0.000 0.957 82 A HN 0.268 8.357 8.150 -0.102 0.000 0.520 83 L N 3.359 124.586 121.223 0.007 0.000 2.349 83 L HA 0.172 4.529 4.340 0.029 0.000 0.278 83 L C 0.147 177.032 176.870 0.024 0.000 0.996 83 L CA -0.624 54.230 54.840 0.024 0.000 0.825 83 L CB 3.554 45.635 42.059 0.037 0.000 1.243 83 L HN -0.030 8.203 8.230 0.005 0.000 0.412 84 K N 4.132 124.546 120.400 0.023 0.000 2.286 84 K HA -0.403 3.944 4.320 0.017 -0.017 0.203 84 K C 0.092 176.707 176.600 0.025 0.000 1.045 84 K CA 2.611 58.910 56.287 0.021 0.000 0.935 84 K CB -0.381 32.130 32.500 0.019 0.000 0.737 84 K HN 0.466 8.731 8.250 0.024 0.000 0.460 85 D N -0.593 119.826 120.400 0.032 0.000 2.157 85 D HA -0.233 4.429 4.640 0.037 0.000 0.191 85 D C 0.593 176.917 176.300 0.042 0.000 1.004 85 D CA 2.351 56.375 54.000 0.040 0.000 0.854 85 D CB 0.018 40.848 40.800 0.049 0.000 0.936 85 D HN -0.273 8.066 8.370 0.032 0.051 0.446 86 L N -2.775 118.472 121.223 0.040 0.000 2.685 86 L HA 0.059 4.421 4.340 0.036 0.000 0.235 86 L C -0.436 176.449 176.870 0.025 0.000 1.070 86 L CA 0.976 55.838 54.840 0.037 0.000 0.888 86 L CB 2.538 44.625 42.059 0.047 0.000 1.203 86 L HN -0.632 7.621 8.230 0.039 0.001 0.499 87 E N 0.000 120.213 120.200 0.021 0.000 2.725 87 E HA 0.000 4.358 4.350 0.013 0.000 0.291 87 E CA 0.000 56.408 56.400 0.014 0.000 0.976 87 E CB 0.000 29.707 29.700 0.011 0.000 0.812 87 E HN 0.000 8.374 8.360 0.024 0.000 0.440