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 1ght_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKASG SSSDRKGLDL DATA SEQUENCE LRMKVEEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDGISTD DATA SEQUENCE GEMGK 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 4.518 4.480 0.064 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 R N 1.394 121.958 120.500 0.107 0.000 2.781 2 R HA 0.425 4.759 4.340 -0.010 0.000 0.269 2 R C -2.496 173.827 176.300 0.038 0.000 1.025 2 R CA -0.813 55.318 56.100 0.052 0.000 0.914 2 R CB 4.430 34.773 30.300 0.071 0.000 1.236 2 R HN 0.119 8.631 8.270 0.136 -0.160 0.465 3 L N 0.298 121.459 121.223 -0.103 0.000 2.417 3 L HA 0.234 4.576 4.340 0.004 0.000 0.258 3 L C -1.234 175.556 176.870 -0.133 0.000 1.088 3 L CA -0.151 54.647 54.840 -0.069 0.000 0.975 3 L CB -0.500 41.513 42.059 -0.078 0.000 1.341 3 L HN 0.324 8.441 8.230 -0.188 0.000 0.431 4 F N 3.012 122.951 119.950 -0.018 0.000 2.389 4 F HA 0.226 4.801 4.527 0.081 0.000 0.337 4 F C -0.004 175.814 175.800 0.031 0.000 1.112 4 F CA 0.028 58.048 58.000 0.033 0.000 1.192 4 F CB 2.198 41.202 39.000 0.006 0.000 1.185 4 F HN -0.144 8.347 8.300 0.320 0.000 0.552 5 G N 0.837 109.791 108.800 0.258 0.000 2.666 5 G HA2 0.387 4.639 3.960 0.157 0.000 0.303 5 G HA3 0.387 4.417 3.960 0.117 0.000 0.303 5 G C -3.156 171.924 174.900 0.300 0.000 1.412 5 G CA -1.072 44.143 45.100 0.192 0.000 0.979 5 G HN 0.147 8.617 8.290 0.300 0.000 0.507 6 Y N 6.801 127.183 120.300 0.136 0.000 2.323 6 Y HA 0.356 5.190 4.550 0.227 -0.148 0.331 6 Y C -2.649 173.328 175.900 0.128 0.000 1.092 6 Y CA -2.236 55.961 58.100 0.161 0.000 1.150 6 Y CB 2.502 41.044 38.460 0.137 0.000 1.200 6 Y HN -0.237 8.227 8.280 0.305 0.000 0.472 7 A N 5.772 128.293 122.820 -0.498 0.000 2.515 7 A HA 0.866 5.080 4.320 -0.351 -0.104 0.296 7 A C -1.997 175.261 177.584 -0.543 0.000 1.094 7 A CA -1.625 50.161 52.037 -0.418 0.000 0.718 7 A CB 3.742 22.653 19.000 -0.148 0.000 1.307 7 A HN 0.187 8.106 8.150 -0.384 0.000 0.408 8 R N 0.797 121.101 120.500 -0.326 0.000 2.536 8 R HA 0.343 4.839 4.340 -0.155 -0.249 0.269 8 R C -1.735 174.509 176.300 -0.094 0.000 1.113 8 R CA -0.058 55.923 56.100 -0.198 0.000 0.948 8 R CB 4.188 34.376 30.300 -0.186 0.000 1.237 8 R HN 0.760 9.369 8.270 -0.237 -0.481 0.441 9 V N 2.690 122.573 119.914 -0.052 0.000 2.686 9 V HA 0.246 4.346 4.120 -0.034 0.000 0.295 9 V C -1.465 174.619 176.094 -0.016 0.000 1.057 9 V CA -0.930 61.352 62.300 -0.030 0.000 1.012 9 V CB 1.489 33.300 31.823 -0.019 0.000 1.006 9 V HN 0.348 8.511 8.190 -0.044 0.000 0.477 10 S N 2.811 118.504 115.700 -0.011 0.000 2.741 10 S HA -0.014 4.457 4.470 0.001 0.000 0.245 10 S C 0.218 174.817 174.600 -0.001 0.000 1.083 10 S CA 0.764 58.962 58.200 -0.003 0.000 0.873 10 S CB 0.669 63.868 63.200 -0.002 0.000 0.814 10 S HN 0.442 8.744 8.310 -0.014 0.000 0.476 11 T N 0.980 115.532 114.554 -0.004 0.000 2.824 11 T HA 0.045 4.395 4.350 -0.000 0.000 0.277 11 T C -0.903 173.796 174.700 -0.002 0.000 0.975 11 T CA -0.912 61.187 62.100 -0.002 0.000 0.966 11 T CB 1.558 70.424 68.868 -0.003 0.000 1.054 11 T HN -0.556 7.681 8.240 -0.006 0.000 0.533 12 S N 2.197 117.896 115.700 -0.001 0.000 2.438 12 S HA 0.263 4.733 4.470 -0.001 0.000 0.227 12 S C -1.122 173.477 174.600 -0.002 0.000 1.265 12 S CA 0.422 58.622 58.200 -0.001 0.000 1.265 12 S CB -0.157 63.043 63.200 0.001 0.000 0.987 12 S HN 0.349 8.658 8.310 -0.001 0.000 0.502 13 Q N 1.416 121.214 119.800 -0.003 0.000 2.534 13 Q HA 0.137 4.475 4.340 -0.003 0.000 0.207 13 Q C -1.274 174.723 176.000 -0.005 0.000 0.735 13 Q CA 0.831 56.631 55.803 -0.004 0.000 0.904 13 Q CB 1.558 30.294 28.738 -0.004 0.000 1.294 13 Q HN 0.266 8.476 8.270 -0.004 0.058 0.553 14 Q N -4.007 115.789 119.800 -0.007 0.000 2.392 14 Q HA 0.086 4.421 4.340 -0.009 0.000 0.246 14 Q C -0.482 175.511 176.000 -0.012 0.000 0.705 14 Q CA 0.079 55.877 55.803 -0.009 0.000 1.040 14 Q CB 0.337 29.070 28.738 -0.009 0.000 1.404 14 Q HN -0.127 8.139 8.270 -0.007 0.000 0.359 15 S N 1.757 117.450 115.700 -0.012 0.000 2.400 15 S HA -0.351 4.110 4.470 -0.014 0.000 0.232 15 S C 1.352 175.939 174.600 -0.022 0.000 1.025 15 S CA 3.341 61.531 58.200 -0.016 0.000 0.993 15 S CB -0.547 62.643 63.200 -0.016 0.000 0.808 15 S HN 0.395 8.699 8.310 -0.010 0.000 0.478 16 L N 1.953 123.163 121.223 -0.022 0.000 2.046 16 L HA -0.264 4.054 4.340 -0.036 0.000 0.208 16 L C 1.241 178.096 176.870 -0.026 0.000 1.077 16 L CA 3.398 58.222 54.840 -0.027 0.000 0.747 16 L CB -0.275 41.770 42.059 -0.022 0.000 0.896 16 L HN -0.177 8.025 8.230 -0.018 0.018 0.432 17 D N -0.677 119.710 120.400 -0.021 0.000 2.097 17 D HA -0.248 4.379 4.640 -0.022 0.000 0.197 17 D C 2.313 178.602 176.300 -0.018 0.000 0.984 17 D CA 3.658 57.646 54.000 -0.020 0.000 0.826 17 D CB -0.056 40.735 40.800 -0.016 0.000 0.973 17 D HN -0.712 7.563 8.370 -0.018 0.084 0.460 18 I N -0.188 120.373 120.570 -0.016 0.000 2.286 18 I HA -0.568 3.595 4.170 -0.012 0.000 0.248 18 I C 2.333 178.440 176.117 -0.016 0.000 1.115 18 I CA 3.851 65.143 61.300 -0.014 0.000 1.392 18 I CB -0.101 37.893 38.000 -0.011 0.000 1.065 18 I HN -0.287 7.914 8.210 -0.016 0.000 0.418 19 Q N -1.013 118.774 119.800 -0.022 0.000 2.020 19 Q HA -0.388 3.938 4.340 -0.022 0.000 0.202 19 Q C 2.572 178.558 176.000 -0.023 0.000 0.982 19 Q CA 3.503 59.289 55.803 -0.027 0.000 0.838 19 Q CB 0.021 28.731 28.738 -0.047 0.000 0.899 19 Q HN 0.387 8.441 8.270 -0.024 0.202 0.423 20 V N 0.376 120.274 119.914 -0.026 0.000 2.282 20 V HA -0.527 3.580 4.120 -0.022 0.000 0.249 20 V C 2.110 178.193 176.094 -0.019 0.000 1.057 20 V CA 4.075 66.360 62.300 -0.024 0.000 1.032 20 V CB -0.934 30.872 31.823 -0.029 0.000 0.645 20 V HN 0.283 8.456 8.190 -0.029 0.000 0.447 21 R N -2.999 117.491 120.500 -0.017 0.000 2.127 21 R HA -0.446 3.885 4.340 -0.016 0.000 0.238 21 R C 2.254 178.548 176.300 -0.009 0.000 1.134 21 R CA 3.303 59.395 56.100 -0.014 0.000 0.975 21 R CB -0.746 29.547 30.300 -0.012 0.000 0.865 21 R HN -0.033 8.226 8.270 -0.018 0.000 0.447 22 A N 0.035 122.852 122.820 -0.006 0.000 1.897 22 A HA -0.126 4.196 4.320 0.003 0.000 0.215 22 A C 2.291 179.879 177.584 0.006 0.000 1.181 22 A CA 2.794 54.832 52.037 0.002 0.000 0.620 22 A CB -0.827 18.175 19.000 0.003 0.000 0.821 22 A HN -0.125 7.873 8.150 -0.010 0.146 0.443 23 L N -2.516 118.709 121.223 0.003 0.000 2.072 23 L HA -0.450 3.902 4.340 0.020 0.000 0.205 23 L C 2.373 179.242 176.870 -0.002 0.000 1.079 23 L CA 2.831 57.677 54.840 0.009 0.000 0.752 23 L CB -0.616 41.450 42.059 0.013 0.000 0.906 23 L HN 0.261 8.399 8.230 -0.003 0.090 0.436 24 K N -0.497 119.896 120.400 -0.011 0.000 2.026 24 K HA -0.204 4.401 4.320 -0.025 -0.299 0.208 24 K C 2.751 179.343 176.600 -0.013 0.000 1.048 24 K CA 2.795 59.071 56.287 -0.019 0.000 0.929 24 K CB -0.447 32.039 32.500 -0.023 0.000 0.713 24 K HN 0.387 8.521 8.250 -0.012 0.108 0.439 25 D N -2.036 118.359 120.400 -0.007 0.000 2.182 25 D HA -0.158 4.478 4.640 -0.006 0.000 0.201 25 D C 0.982 177.283 176.300 0.000 0.000 0.986 25 D CA 2.423 56.420 54.000 -0.003 0.000 0.847 25 D CB 0.020 40.820 40.800 0.000 0.000 0.942 25 D HN -0.260 7.996 8.370 -0.007 0.109 0.467 26 A N -3.117 119.705 122.820 0.004 0.000 1.968 26 A HA -0.052 4.275 4.320 0.012 0.000 0.217 26 A C 0.381 177.964 177.584 -0.002 0.000 1.169 26 A CA 1.000 53.042 52.037 0.008 0.000 0.638 26 A CB 0.766 19.776 19.000 0.017 0.000 0.812 26 A HN -0.495 7.539 8.150 0.004 0.119 0.446 27 G N -3.559 105.235 108.800 -0.009 0.000 2.441 27 G HA2 -0.141 3.807 3.960 -0.020 0.000 0.139 27 G HA3 -0.141 3.809 3.960 -0.016 0.000 0.139 27 G C -1.405 173.479 174.900 -0.026 0.000 1.067 27 G CA -0.602 44.487 45.100 -0.018 0.000 0.766 27 G HN -0.277 7.875 8.290 -0.009 0.133 0.484 28 V N -0.685 119.212 119.914 -0.029 0.000 2.715 28 V HA 0.041 4.240 4.120 -0.052 -0.110 0.310 28 V C -1.222 174.832 176.094 -0.066 0.000 1.054 28 V CA -1.344 60.931 62.300 -0.043 0.000 0.928 28 V CB 3.281 35.095 31.823 -0.015 0.000 1.007 28 V HN -0.526 7.650 8.190 -0.023 0.000 0.437 29 K N 5.776 126.110 120.400 -0.109 0.000 2.218 29 K HA 0.149 4.415 4.320 -0.090 0.000 0.276 29 K C 0.773 177.304 176.600 -0.114 0.000 1.022 29 K CA -0.447 55.769 56.287 -0.119 0.000 0.946 29 K CB 1.297 33.698 32.500 -0.166 0.000 1.000 29 K HN -0.247 7.918 8.250 -0.142 0.000 0.468 30 A N 6.488 129.253 122.820 -0.091 0.000 1.972 30 A HA -0.270 4.005 4.320 -0.075 0.000 0.219 30 A C 1.575 179.093 177.584 -0.110 0.000 1.169 30 A CA 3.005 54.992 52.037 -0.084 0.000 0.635 30 A CB -0.472 18.488 19.000 -0.066 0.000 0.810 30 A HN 0.624 8.726 8.150 -0.080 0.000 0.446 31 N N -5.213 113.413 118.700 -0.123 0.000 2.289 31 N HA -0.214 4.455 4.740 -0.119 0.000 0.184 31 N C 0.427 175.823 175.510 -0.189 0.000 1.016 31 N CA 1.900 54.868 53.050 -0.137 0.000 0.872 31 N CB 0.072 38.486 38.487 -0.122 0.000 0.973 31 N HN 0.068 8.361 8.380 -0.116 0.018 0.433 32 R N -0.344 120.017 120.500 -0.232 0.000 3.301 32 R HA 0.190 4.397 4.340 -0.222 0.000 0.286 32 R C -2.034 174.207 176.300 -0.098 0.000 1.386 32 R CA -1.438 54.499 56.100 -0.272 0.000 1.607 32 R CB -0.485 29.373 30.300 -0.737 0.000 1.305 32 R HN -0.538 7.449 8.270 -0.213 0.155 0.637 33 I N 1.471 121.957 120.570 -0.141 0.000 2.503 33 I HA 0.274 4.603 4.170 0.055 -0.126 0.277 33 I C -0.732 175.342 176.117 -0.070 0.000 1.078 33 I CA -2.463 58.810 61.300 -0.044 0.000 1.184 33 I CB -0.535 37.425 38.000 -0.068 0.000 1.353 33 I HN -0.291 7.777 8.210 -0.237 0.000 0.490 34 F N 7.969 128.018 119.950 0.164 0.000 2.661 34 F HA 0.007 4.629 4.527 0.159 0.000 0.356 34 F C -0.862 175.039 175.800 0.169 0.000 1.244 34 F CA -0.525 57.596 58.000 0.202 0.000 1.290 34 F CB -1.871 37.302 39.000 0.289 0.000 1.677 34 F HN 0.237 8.819 8.300 0.471 0.000 0.649 35 T N 0.967 115.604 114.554 0.138 0.000 2.732 35 T HA -0.111 4.336 4.350 -0.085 -0.148 0.287 35 T C -1.930 172.808 174.700 0.064 0.000 0.993 35 T CA -0.877 61.234 62.100 0.019 0.000 0.966 35 T CB 1.625 70.479 68.868 -0.023 0.000 1.047 35 T HN -0.434 7.794 8.240 0.047 0.041 0.527 36 D N 0.321 120.714 120.400 -0.012 0.000 2.476 36 D HA 0.230 4.930 4.640 0.100 0.000 0.251 36 D C -0.654 175.657 176.300 0.018 0.000 1.291 36 D CA -0.773 53.256 54.000 0.048 0.000 0.939 36 D CB 1.736 42.578 40.800 0.071 0.000 1.221 36 D HN 0.090 8.350 8.370 -0.082 0.061 0.567 37 K N 5.252 125.670 120.400 0.030 0.000 2.408 37 K HA -0.074 4.249 4.320 0.005 0.000 0.231 37 K C -0.443 176.171 176.600 0.022 0.000 1.261 37 K CA -0.522 55.775 56.287 0.017 0.000 1.193 37 K CB -2.596 29.915 32.500 0.018 0.000 1.431 37 K HN 0.443 8.720 8.250 0.045 0.000 0.243 38 A N -0.443 122.389 122.820 0.020 0.000 2.076 38 A HA -0.228 4.195 4.320 0.034 -0.082 0.220 38 A C 1.004 178.599 177.584 0.018 0.000 1.160 38 A CA 2.109 54.161 52.037 0.025 0.000 0.653 38 A CB 0.142 19.156 19.000 0.023 0.000 0.801 38 A HN 0.255 8.350 8.150 0.011 0.061 0.455 39 S N -1.818 113.889 115.700 0.011 0.000 4.117 39 S HA -0.178 4.297 4.470 0.009 0.000 0.191 39 S C -0.614 173.993 174.600 0.011 0.000 1.308 39 S CA 0.701 58.907 58.200 0.009 0.000 0.906 39 S CB -1.624 61.578 63.200 0.004 0.000 1.565 39 S HN 0.164 8.436 8.310 0.008 0.043 0.439 40 G N 0.520 109.329 108.800 0.014 0.000 3.085 40 G HA2 0.417 4.384 3.960 0.012 0.000 0.264 40 G HA3 0.417 4.387 3.960 0.017 0.000 0.264 40 G C -0.939 173.970 174.900 0.014 0.000 1.206 40 G CA -0.579 44.530 45.100 0.014 0.000 0.809 40 G HN -0.211 8.031 8.290 0.016 0.058 0.592 41 S N -0.177 115.532 115.700 0.015 0.000 2.399 41 S HA -0.113 4.364 4.470 0.012 0.000 0.231 41 S C 0.281 174.890 174.600 0.015 0.000 1.022 41 S CA 2.067 60.276 58.200 0.013 0.000 0.983 41 S CB 0.478 63.685 63.200 0.013 0.000 0.803 41 S HN 0.146 8.465 8.310 0.015 0.000 0.480 42 S N -2.342 113.369 115.700 0.019 0.000 2.752 42 S HA 0.167 4.648 4.470 0.019 0.000 0.284 42 S C -1.975 172.641 174.600 0.027 0.000 1.189 42 S CA -0.993 57.220 58.200 0.021 0.000 0.835 42 S CB 1.970 65.182 63.200 0.020 0.000 1.192 42 S HN -0.467 7.838 8.310 0.020 0.017 0.506 43 S N 0.984 116.702 115.700 0.030 0.000 2.516 43 S HA -0.061 4.432 4.470 0.040 0.000 0.282 43 S C -0.599 174.030 174.600 0.049 0.000 1.286 43 S CA 0.360 58.584 58.200 0.041 0.000 1.066 43 S CB 0.362 63.589 63.200 0.044 0.000 0.884 43 S HN -0.018 8.309 8.310 0.027 0.000 0.491 44 D N 5.430 125.864 120.400 0.057 0.000 2.767 44 D HA 0.065 4.741 4.640 0.060 0.000 0.241 44 D C -1.165 175.196 176.300 0.101 0.000 1.187 44 D CA -0.797 53.244 54.000 0.068 0.000 0.999 44 D CB -0.214 40.624 40.800 0.062 0.000 1.042 44 D HN 0.333 8.736 8.370 0.055 0.000 0.510 45 R N 1.675 122.235 120.500 0.100 0.000 3.641 45 R HA -0.146 4.470 4.340 0.194 -0.160 0.189 45 R C -0.065 176.309 176.300 0.124 0.000 1.706 45 R CA 0.967 57.147 56.100 0.133 0.000 1.311 45 R CB -1.434 28.922 30.300 0.093 0.000 1.330 45 R HN -0.248 8.023 8.270 0.077 0.045 0.727 46 K N 0.489 120.988 120.400 0.166 0.000 2.399 46 K HA 0.157 4.542 4.320 0.109 0.000 0.196 46 K C 1.125 177.866 176.600 0.235 0.000 1.103 46 K CA 0.516 56.899 56.287 0.160 0.000 0.986 46 K CB 0.998 33.590 32.500 0.154 0.000 0.952 46 K HN 0.197 8.838 8.250 0.193 -0.276 0.541 47 G N 0.488 109.505 108.800 0.362 0.000 2.552 47 G HA2 -0.241 4.139 3.960 0.699 0.000 0.216 47 G HA3 -0.241 4.322 3.960 0.792 -0.128 0.216 47 G C 0.903 175.897 174.900 0.157 0.000 1.240 47 G CA 2.501 47.919 45.100 0.530 0.000 0.796 47 G HN 0.421 9.494 8.290 0.369 -0.562 0.568 48 L N -1.854 119.336 121.223 -0.054 0.000 2.131 48 L HA -0.290 3.902 4.340 -0.247 0.000 0.210 48 L C 1.841 178.612 176.870 -0.165 0.000 1.092 48 L CA 2.897 57.573 54.840 -0.275 0.000 0.759 48 L CB -1.409 40.384 42.059 -0.443 0.000 0.903 48 L HN -0.475 7.798 8.230 0.072 0.000 0.435 49 D N -1.272 119.077 120.400 -0.084 0.000 2.149 49 D HA -0.254 4.324 4.640 -0.103 0.000 0.198 49 D C 1.493 177.731 176.300 -0.104 0.000 0.990 49 D CA 3.113 57.068 54.000 -0.075 0.000 0.839 49 D CB -0.205 40.591 40.800 -0.007 0.000 0.948 49 D HN 0.178 8.450 8.370 -0.015 0.089 0.460 50 L N -3.300 117.847 121.223 -0.127 0.000 2.354 50 L HA -0.002 4.273 4.340 -0.108 0.000 0.212 50 L C 2.645 179.200 176.870 -0.523 0.000 1.091 50 L CA 1.460 56.177 54.840 -0.205 0.000 0.828 50 L CB 0.539 42.607 42.059 0.015 0.000 0.973 50 L HN -0.324 7.756 8.230 -0.077 0.104 0.461 51 L N 1.126 121.941 121.223 -0.680 0.000 2.083 51 L HA -0.348 3.356 4.340 -1.060 0.000 0.209 51 L C 1.435 178.226 176.870 -0.131 0.000 1.083 51 L CA 3.408 57.869 54.840 -0.632 0.000 0.752 51 L CB -0.269 41.583 42.059 -0.345 0.000 0.899 51 L HN 0.685 8.413 8.230 -0.517 0.192 0.433 52 R N -4.333 116.122 120.500 -0.075 0.000 2.193 52 R HA -0.291 3.965 4.340 -0.141 0.000 0.229 52 R C 1.114 177.349 176.300 -0.109 0.000 1.110 52 R CA 2.838 58.843 56.100 -0.158 0.000 0.988 52 R CB 0.244 30.340 30.300 -0.340 0.000 0.871 52 R HN -0.083 8.078 8.270 -0.161 0.013 0.458 53 M N -7.297 112.220 119.600 -0.139 0.000 2.313 53 M HA 0.289 4.718 4.480 -0.084 0.000 0.273 53 M C 0.084 176.315 176.300 -0.114 0.000 1.049 53 M CA 1.178 56.415 55.300 -0.104 0.000 1.004 53 M CB 0.996 33.550 32.600 -0.077 0.000 1.461 53 M HN -0.488 7.525 8.290 -0.184 0.167 0.514 54 K N -0.505 119.765 120.400 -0.216 0.000 2.399 54 K HA 0.280 4.558 4.320 -0.070 0.000 0.196 54 K C 0.457 176.793 176.600 -0.440 0.000 1.117 54 K CA 0.202 56.356 56.287 -0.222 0.000 0.965 54 K CB 2.545 34.921 32.500 -0.208 0.000 0.983 54 K HN -0.441 7.451 8.250 -0.278 0.192 0.531 55 V N -1.635 117.948 119.914 -0.551 0.000 2.872 55 V HA -0.122 3.271 4.120 -1.213 0.000 0.307 55 V C -0.711 175.220 176.094 -0.272 0.000 1.072 55 V CA -0.649 61.262 62.300 -0.648 0.000 1.148 55 V CB 0.116 31.655 31.823 -0.475 0.000 0.954 55 V HN -0.551 7.400 8.190 -0.398 0.000 0.490 56 E N 4.162 124.259 120.200 -0.172 0.000 2.239 56 E HA 0.143 4.473 4.350 -0.034 0.000 0.261 56 E C -0.908 175.676 176.600 -0.025 0.000 1.016 56 E CA -2.214 54.164 56.400 -0.036 0.000 0.882 56 E CB 3.037 32.764 29.700 0.045 0.000 1.190 56 E HN -0.296 8.145 8.360 -0.197 -0.199 0.415 57 E N 0.859 121.056 120.200 -0.005 0.000 2.292 57 E HA -0.402 3.947 4.350 -0.003 0.000 0.265 57 E C 0.559 177.161 176.600 0.002 0.000 1.093 57 E CA 1.402 57.802 56.400 -0.001 0.000 0.922 57 E CB -0.477 29.225 29.700 0.004 0.000 1.001 57 E HN 0.289 8.650 8.360 0.002 0.000 0.444 58 G N 6.760 115.557 108.800 -0.005 0.000 2.131 58 G HA2 -0.451 3.584 3.960 -0.007 0.000 0.201 58 G HA3 -0.451 3.511 3.960 0.003 0.000 0.201 58 G C -0.840 174.058 174.900 -0.003 0.000 1.000 58 G CA -0.399 44.699 45.100 -0.003 0.000 0.680 58 G HN 0.342 8.539 8.290 -0.010 0.087 0.514 59 D N -0.235 120.155 120.400 -0.017 0.000 2.294 59 D HA 0.267 4.940 4.640 0.054 0.000 0.250 59 D C -1.390 174.885 176.300 -0.041 0.000 1.058 59 D CA 0.136 54.142 54.000 0.009 0.000 0.950 59 D CB 2.912 43.716 40.800 0.007 0.000 1.158 59 D HN -0.695 7.653 8.370 -0.037 0.000 0.453 60 V N -2.690 117.222 119.914 -0.002 0.000 2.398 60 V HA 0.374 4.569 4.120 -0.114 -0.143 0.286 60 V C -1.328 174.723 176.094 -0.072 0.000 1.026 60 V CA -1.880 60.381 62.300 -0.065 0.000 0.868 60 V CB 0.744 32.539 31.823 -0.046 0.000 0.982 60 V HN -0.104 8.127 8.190 0.068 0.000 0.443 61 I N 5.995 126.448 120.570 -0.196 0.000 2.310 61 I HA 0.120 4.410 4.170 -0.065 -0.159 0.287 61 I C -0.430 175.584 176.117 -0.172 0.000 1.073 61 I CA -0.867 60.311 61.300 -0.202 0.000 1.216 61 I CB 0.396 38.118 38.000 -0.464 0.000 1.415 61 I HN 0.571 8.499 8.210 -0.250 0.132 0.480 62 L N 9.053 130.238 121.223 -0.063 0.000 2.361 62 L HA 0.108 4.517 4.340 -0.139 -0.152 0.278 62 L C -1.384 175.503 176.870 0.028 0.000 1.113 62 L CA -0.053 54.753 54.840 -0.056 0.000 0.849 62 L CB 1.084 43.137 42.059 -0.010 0.000 1.155 62 L HN 0.628 8.858 8.230 -0.000 0.000 0.452 63 V N 4.923 124.864 119.914 0.044 0.000 2.513 63 V HA 0.269 4.532 4.120 0.237 0.000 0.299 63 V C -1.422 174.805 176.094 0.223 0.000 1.035 63 V CA -1.560 60.875 62.300 0.224 0.000 0.889 63 V CB 1.963 34.034 31.823 0.414 0.000 0.988 63 V HN 0.658 8.808 8.190 -0.066 0.000 0.440 64 K N 6.178 126.676 120.400 0.163 0.000 2.106 64 K HA 0.203 4.593 4.320 0.116 0.000 0.246 64 K C -1.082 175.583 176.600 0.108 0.000 0.987 64 K CA -1.268 55.085 56.287 0.110 0.000 0.904 64 K CB 2.068 34.598 32.500 0.051 0.000 1.071 64 K HN 0.315 8.653 8.250 0.148 0.000 0.453 65 K N 4.315 124.761 120.400 0.077 0.000 2.484 65 K HA 0.166 4.522 4.320 0.060 0.000 0.226 65 K C -1.527 175.091 176.600 0.030 0.000 1.031 65 K CA -0.871 55.448 56.287 0.054 0.000 1.026 65 K CB -0.844 31.681 32.500 0.043 0.000 1.412 65 K HN 0.258 8.548 8.250 0.068 0.000 0.492 66 L N 2.433 123.669 121.223 0.022 0.000 2.500 66 L HA 0.095 4.441 4.340 0.009 0.000 0.219 66 L C -0.244 176.631 176.870 0.008 0.000 1.057 66 L CA 1.658 56.504 54.840 0.009 0.000 0.854 66 L CB 0.908 42.966 42.059 -0.003 0.000 1.078 66 L HN 0.456 8.702 8.230 0.025 0.000 0.480 67 D N -2.602 117.806 120.400 0.013 0.000 2.957 67 D HA 0.095 4.741 4.640 0.010 0.000 0.175 67 D C -0.968 175.344 176.300 0.020 0.000 1.502 67 D CA -0.057 53.952 54.000 0.014 0.000 1.524 67 D CB 2.076 42.884 40.800 0.013 0.000 1.300 67 D HN -0.096 8.285 8.370 0.018 0.000 0.241 68 R N -0.286 120.233 120.500 0.033 0.000 3.513 68 R HA 0.089 4.447 4.340 0.030 0.000 0.243 68 R C -0.632 175.711 176.300 0.072 0.000 1.033 68 R CA -0.452 55.672 56.100 0.038 0.000 1.083 68 R CB 1.569 31.884 30.300 0.025 0.000 1.246 68 R HN -0.308 7.984 8.270 0.038 0.000 0.526 69 L N 2.062 123.338 121.223 0.087 0.000 1.943 69 L HA -0.235 4.241 4.340 0.226 0.000 0.215 69 L C 1.360 178.298 176.870 0.113 0.000 1.074 69 L CA 2.686 57.612 54.840 0.144 0.000 0.759 69 L CB -0.424 41.708 42.059 0.121 0.000 0.888 69 L HN 0.283 8.549 8.230 0.059 0.000 0.433 70 G N -6.232 102.608 108.800 0.066 0.000 3.392 70 G HA2 0.190 4.186 3.960 0.060 0.000 0.188 70 G HA3 0.190 4.171 3.960 0.035 0.000 0.188 70 G C -0.826 174.095 174.900 0.035 0.000 1.485 70 G CA -0.207 44.923 45.100 0.049 0.000 0.943 70 G HN -0.401 7.919 8.290 0.050 0.000 0.627 71 R N -1.621 118.892 120.500 0.022 0.000 3.647 71 R HA 0.115 4.463 4.340 0.015 0.000 0.041 71 R C 0.255 176.560 176.300 0.008 0.000 0.794 71 R CA 1.526 57.636 56.100 0.015 0.000 2.582 71 R CB 1.134 31.445 30.300 0.018 0.000 1.295 71 R HN 0.217 8.497 8.270 0.018 0.000 0.481 72 D N -1.756 118.648 120.400 0.007 0.000 3.239 72 D HA 0.149 4.790 4.640 0.002 0.000 0.265 72 D C 0.302 176.603 176.300 0.001 0.000 1.442 72 D CA 0.446 54.447 54.000 0.003 0.000 1.178 72 D CB 1.360 42.161 40.800 0.003 0.000 1.198 72 D HN 0.223 8.599 8.370 0.010 0.000 0.366 73 T N 1.979 116.534 114.554 0.001 0.000 2.734 73 T HA -0.057 4.291 4.350 -0.004 0.000 0.314 73 T C 0.164 174.862 174.700 -0.003 0.000 1.057 73 T CA -0.075 62.024 62.100 -0.002 0.000 1.047 73 T CB 0.786 69.651 68.868 -0.003 0.000 0.991 73 T HN -0.197 8.045 8.240 0.003 0.000 0.540 74 A N 2.852 125.668 122.820 -0.007 0.000 3.051 74 A HA -0.083 4.234 4.320 -0.005 0.000 0.257 74 A C -0.549 177.029 177.584 -0.009 0.000 1.785 74 A CA 0.279 52.311 52.037 -0.008 0.000 1.420 74 A CB -1.486 17.508 19.000 -0.011 0.000 1.063 74 A HN 0.521 8.665 8.150 -0.009 0.000 0.630 75 D N 3.571 123.969 120.400 -0.002 0.000 2.110 75 D HA -0.142 4.488 4.640 -0.017 0.000 0.202 75 D C 1.394 177.697 176.300 0.005 0.000 0.975 75 D CA 3.267 57.265 54.000 -0.003 0.000 0.839 75 D CB 0.145 40.952 40.800 0.011 0.000 0.996 75 D HN 0.215 8.518 8.370 0.002 0.068 0.464 76 M N -1.005 118.608 119.600 0.022 0.000 2.149 76 M HA -0.282 4.238 4.480 0.066 0.000 0.261 76 M C 1.159 177.485 176.300 0.044 0.000 1.064 76 M CA 3.452 58.778 55.300 0.043 0.000 1.102 76 M CB -0.120 32.497 32.600 0.028 0.000 1.369 76 M HN 0.028 8.329 8.290 0.020 0.000 0.408 77 I N -5.393 115.189 120.570 0.020 0.000 2.876 77 I HA -0.179 4.019 4.170 0.047 0.000 0.264 77 I C 1.687 177.803 176.117 -0.001 0.000 1.204 77 I CA 2.207 63.520 61.300 0.021 0.000 1.485 77 I CB -0.385 37.619 38.000 0.007 0.000 1.103 77 I HN -0.249 7.950 8.210 0.009 0.016 0.446 78 Q N 1.413 121.199 119.800 -0.023 0.000 1.942 78 Q HA -0.208 4.095 4.340 -0.061 0.000 0.203 78 Q C 2.432 178.364 176.000 -0.113 0.000 0.987 78 Q CA 3.220 58.984 55.803 -0.064 0.000 0.844 78 Q CB -0.467 28.229 28.738 -0.070 0.000 0.911 78 Q HN -0.719 7.377 8.270 -0.016 0.165 0.423 79 L N -3.963 117.179 121.223 -0.134 0.000 2.349 79 L HA -0.189 3.873 4.340 -0.463 0.000 0.220 79 L C 2.040 178.837 176.870 -0.122 0.000 1.130 79 L CA 2.684 57.362 54.840 -0.269 0.000 0.791 79 L CB -2.042 39.894 42.059 -0.205 0.000 0.918 79 L HN -0.714 7.458 8.230 -0.096 0.000 0.444 80 I N 0.892 121.485 120.570 0.039 0.000 2.333 80 I HA -0.490 3.847 4.170 0.279 0.000 0.246 80 I C 1.935 178.093 176.117 0.069 0.000 1.106 80 I CA 4.059 65.448 61.300 0.149 0.000 1.411 80 I CB -0.506 37.594 38.000 0.167 0.000 1.082 80 I HN -0.686 7.373 8.210 0.020 0.163 0.420 81 K N 0.184 120.582 120.400 -0.003 0.000 2.155 81 K HA -0.272 4.053 4.320 0.008 0.000 0.203 81 K C 2.417 178.973 176.600 -0.073 0.000 1.052 81 K CA 3.445 59.718 56.287 -0.023 0.000 0.948 81 K CB -0.338 32.142 32.500 -0.034 0.000 0.728 81 K HN -0.010 8.148 8.250 -0.017 0.082 0.448 82 E N 0.019 120.113 120.200 -0.176 0.000 2.072 82 E HA -0.236 3.993 4.350 -0.201 0.000 0.191 82 E C 2.510 178.948 176.600 -0.269 0.000 0.985 82 E CA 3.142 59.367 56.400 -0.291 0.000 0.801 82 E CB -0.193 29.209 29.700 -0.498 0.000 0.750 82 E HN -0.248 7.900 8.360 -0.193 0.096 0.452 83 F N -1.943 117.964 119.950 -0.072 0.000 2.234 83 F HA -0.233 4.236 4.527 -0.098 0.000 0.296 83 F C 1.823 177.589 175.800 -0.057 0.000 1.089 83 F CA 2.847 60.798 58.000 -0.082 0.000 1.343 83 F CB -0.297 38.647 39.000 -0.093 0.000 1.040 83 F HN -0.383 7.763 8.300 -0.256 0.000 0.498 84 D N 0.545 121.027 120.400 0.137 0.000 2.144 84 D HA -0.242 4.444 4.640 0.077 0.000 0.199 84 D C 2.416 178.740 176.300 0.040 0.000 0.984 84 D CA 3.060 57.105 54.000 0.075 0.000 0.834 84 D CB -0.064 40.770 40.800 0.056 0.000 0.955 84 D HN 0.096 8.434 8.370 0.121 0.104 0.465 85 A N -1.022 121.808 122.820 0.017 0.000 2.072 85 A HA -0.003 4.318 4.320 0.002 0.000 0.216 85 A C 1.505 179.091 177.584 0.003 0.000 1.156 85 A CA 2.062 54.098 52.037 -0.002 0.000 0.701 85 A CB -0.181 18.803 19.000 -0.026 0.000 0.816 85 A HN -0.560 7.577 8.150 0.005 0.015 0.458 86 Q N -2.967 116.845 119.800 0.021 0.000 2.444 86 Q HA -0.059 4.283 4.340 0.004 0.000 0.206 86 Q C 0.175 176.194 176.000 0.032 0.000 0.948 86 Q CA -0.368 55.451 55.803 0.027 0.000 0.946 86 Q CB 0.607 29.381 28.738 0.061 0.000 1.027 86 Q HN -0.427 7.719 8.270 0.036 0.145 0.513 87 G N -1.872 106.947 108.800 0.031 0.000 2.176 87 G HA2 -0.395 3.575 3.960 0.016 0.000 0.252 87 G HA3 -0.395 3.572 3.960 0.011 0.000 0.252 87 G C -1.174 173.734 174.900 0.014 0.000 1.024 87 G CA 0.532 45.643 45.100 0.018 0.000 0.755 87 G HN -0.631 7.596 8.290 0.033 0.083 0.507 88 V N -1.092 118.839 119.914 0.029 0.000 2.667 88 V HA 0.272 4.368 4.120 -0.040 0.000 0.308 88 V C -1.515 174.556 176.094 -0.038 0.000 1.048 88 V CA -1.813 60.474 62.300 -0.021 0.000 0.928 88 V CB 2.164 33.959 31.823 -0.047 0.000 1.004 88 V HN -0.305 7.902 8.190 0.065 0.022 0.444 89 S N 2.667 118.313 115.700 -0.090 0.000 2.690 89 S HA 0.245 4.679 4.470 -0.059 0.000 0.291 89 S C -1.565 172.917 174.600 -0.195 0.000 1.138 89 S CA -1.067 57.073 58.200 -0.100 0.000 1.013 89 S CB 1.863 65.015 63.200 -0.080 0.000 1.053 89 S HN 0.673 8.924 8.310 -0.099 0.000 0.539 90 I N 1.842 122.267 120.570 -0.241 0.000 2.503 90 I HA 0.228 4.305 4.170 -0.388 -0.140 0.282 90 I C -1.692 174.007 176.117 -0.696 0.000 1.059 90 I CA -1.162 59.876 61.300 -0.437 0.000 1.081 90 I CB 2.184 39.944 38.000 -0.401 0.000 1.210 90 I HN -0.142 7.956 8.210 -0.187 0.000 0.450 91 R N 4.823 125.014 120.500 -0.515 0.000 2.582 91 R HA -0.026 4.107 4.340 -0.344 0.000 0.271 91 R C -1.090 174.844 176.300 -0.610 0.000 1.078 91 R CA 0.286 56.131 56.100 -0.424 0.000 1.127 91 R CB 1.400 31.593 30.300 -0.179 0.000 1.038 91 R HN 0.341 8.304 8.270 -0.358 0.093 0.500 92 F N -0.911 119.055 119.950 0.028 0.000 2.499 92 F HA 0.330 5.012 4.527 0.043 -0.129 0.333 92 F C 0.475 176.291 175.800 0.027 0.000 1.138 92 F CA -1.396 56.624 58.000 0.034 0.000 0.945 92 F CB 2.150 41.169 39.000 0.033 0.000 1.181 92 F HN -0.183 8.113 8.300 -0.008 0.000 0.435 93 I N 4.419 125.120 120.570 0.219 0.000 2.567 93 I HA -0.427 3.799 4.170 0.093 0.000 0.257 93 I C -0.030 176.155 176.117 0.114 0.000 1.184 93 I CA 1.813 63.188 61.300 0.125 0.000 1.451 93 I CB 0.271 38.328 38.000 0.095 0.000 1.089 93 I HN -0.073 8.283 8.210 0.243 0.000 0.441 94 D N -2.283 118.199 120.400 0.137 0.000 2.218 94 D HA -0.237 4.436 4.640 0.054 0.000 0.204 94 D C 0.292 176.635 176.300 0.072 0.000 0.976 94 D CA 2.041 56.086 54.000 0.076 0.000 0.853 94 D CB 0.393 41.212 40.800 0.031 0.000 0.939 94 D HN -0.147 8.302 8.370 0.200 0.041 0.481 95 D N -4.507 115.959 120.400 0.109 0.000 2.272 95 D HA 0.070 4.746 4.640 0.059 0.000 0.308 95 D C 0.560 176.910 176.300 0.084 0.000 1.104 95 D CA 0.653 54.705 54.000 0.086 0.000 0.939 95 D CB 3.640 44.495 40.800 0.092 0.000 1.733 95 D HN -0.438 7.890 8.370 0.165 0.141 0.517 96 G N -0.060 108.805 108.800 0.108 0.000 2.480 96 G HA2 -0.302 3.693 3.960 0.058 0.000 0.193 96 G HA3 -0.302 3.689 3.960 0.051 0.000 0.193 96 G C -1.297 173.637 174.900 0.057 0.000 1.004 96 G CA 0.257 45.398 45.100 0.068 0.000 0.696 96 G HN 0.288 8.676 8.290 0.163 0.000 0.478 97 I N -5.446 115.178 120.570 0.091 0.000 3.449 97 I HA 0.370 4.552 4.170 0.019 0.000 0.294 97 I C -1.009 175.182 176.117 0.124 0.000 1.163 97 I CA -2.897 58.445 61.300 0.069 0.000 1.010 97 I CB 2.720 40.762 38.000 0.070 0.000 1.307 97 I HN -0.703 7.520 8.210 0.122 0.060 0.518 98 S N -1.250 114.497 115.700 0.079 0.000 2.607 98 S HA 0.201 4.751 4.470 -0.093 -0.136 0.272 98 S C 0.731 175.570 174.600 0.399 0.000 1.166 98 S CA -0.471 57.806 58.200 0.128 0.000 1.021 98 S CB 1.216 64.406 63.200 -0.017 0.000 1.113 98 S HN -0.126 8.210 8.310 0.043 0.000 0.531 99 T N 2.303 117.150 114.554 0.488 0.000 4.280 99 T HA -0.089 4.387 4.350 0.210 0.000 0.245 99 T C -0.681 174.107 174.700 0.148 0.000 1.100 99 T CA 0.348 62.615 62.100 0.278 0.000 1.137 99 T CB -1.244 67.770 68.868 0.243 0.000 1.296 99 T HN 0.463 9.030 8.240 0.545 0.000 0.998 100 D N 8.769 129.241 120.400 0.120 0.000 2.662 100 D HA -0.095 4.586 4.640 0.068 0.000 0.228 100 D C -0.867 175.465 176.300 0.053 0.000 1.093 100 D CA -0.295 53.749 54.000 0.073 0.000 1.075 100 D CB -1.232 39.606 40.800 0.062 0.000 1.122 100 D HN -0.045 8.366 8.370 0.141 0.044 0.475 101 G N 2.155 110.985 108.800 0.049 0.000 3.069 101 G HA2 -0.110 3.866 3.960 0.027 0.000 0.235 101 G HA3 -0.110 3.866 3.960 0.026 0.000 0.235 101 G C -1.382 173.533 174.900 0.026 0.000 3.841 101 G CA 0.359 45.477 45.100 0.031 0.000 0.498 101 G HN -0.053 8.212 8.290 0.061 0.062 0.354 102 E N 0.706 120.924 120.200 0.030 0.000 3.132 102 E HA 0.205 4.564 4.350 0.014 0.000 0.241 102 E C -1.007 175.604 176.600 0.018 0.000 1.196 102 E CA -0.707 55.707 56.400 0.023 0.000 0.869 102 E CB -0.140 29.582 29.700 0.037 0.000 1.387 102 E HN 0.173 8.553 8.360 0.033 0.000 0.393 103 M N 0.850 120.458 119.600 0.012 0.000 2.704 103 M HA 0.285 4.770 4.480 0.008 0.000 0.284 103 M C 1.147 177.450 176.300 0.004 0.000 1.275 103 M CA -0.341 54.964 55.300 0.008 0.000 0.811 103 M CB 2.761 35.367 32.600 0.009 0.000 1.741 103 M HN -0.310 7.986 8.290 0.010 0.000 0.458 104 G N 1.223 110.024 108.800 0.002 0.000 3.943 104 G HA2 0.183 4.143 3.960 -0.000 0.000 0.275 104 G HA3 0.183 4.143 3.960 -0.001 0.000 0.275 104 G C -0.652 174.249 174.900 0.001 0.000 1.234 104 G CA -0.386 44.714 45.100 0.000 0.000 1.522 104 G HN 0.500 8.792 8.290 0.003 0.000 0.636 105 K N 0.000 120.401 120.400 0.002 0.000 2.780 105 K HA 0.000 4.321 4.320 0.002 0.000 0.191 105 K CA 0.000 56.288 56.287 0.002 0.000 0.838 105 K CB 0.000 32.502 32.500 0.003 0.000 1.064 105 K HN 0.000 8.171 8.250 0.003 0.081 0.543