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 1hx7_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 4.524 4.480 0.074 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 R N 2.137 122.705 120.500 0.114 0.000 2.905 2 R HA 0.510 4.864 4.340 0.024 0.000 0.260 2 R C -1.835 174.500 176.300 0.059 0.000 1.086 2 R CA -2.239 53.913 56.100 0.086 0.000 0.978 2 R CB 3.659 34.065 30.300 0.178 0.000 1.215 2 R HN 0.368 8.908 8.270 0.140 -0.186 0.480 3 L N 0.267 121.442 121.223 -0.081 0.000 2.360 3 L HA 0.227 4.572 4.340 0.009 0.000 0.265 3 L C -1.168 175.603 176.870 -0.166 0.000 1.066 3 L CA -0.432 54.364 54.840 -0.073 0.000 0.929 3 L CB -0.450 41.556 42.059 -0.089 0.000 1.306 3 L HN 0.391 8.520 8.230 -0.169 0.000 0.434 4 F N 3.389 123.346 119.950 0.012 0.000 2.397 4 F HA 0.509 5.227 4.527 0.076 -0.145 0.331 4 F C -0.308 175.514 175.800 0.036 0.000 1.090 4 F CA -0.999 57.029 58.000 0.047 0.000 1.065 4 F CB 3.561 42.589 39.000 0.047 0.000 1.184 4 F HN -0.061 8.393 8.300 0.256 0.000 0.499 5 G N 0.464 109.427 108.800 0.271 0.000 2.571 5 G HA2 0.519 4.776 3.960 0.137 0.000 0.304 5 G HA3 0.519 4.539 3.960 0.099 0.000 0.304 5 G C -3.373 171.696 174.900 0.281 0.000 1.314 5 G CA -1.185 44.022 45.100 0.178 0.000 0.975 5 G HN 0.091 8.578 8.290 0.329 0.000 0.485 6 Y N 3.626 123.962 120.300 0.060 0.000 2.377 6 Y HA 0.644 5.467 4.550 0.160 -0.178 0.339 6 Y C -2.620 173.301 175.900 0.035 0.000 1.011 6 Y CA -2.406 55.741 58.100 0.078 0.000 1.093 6 Y CB 3.536 42.017 38.460 0.036 0.000 1.201 6 Y HN -0.106 8.293 8.280 0.198 0.000 0.455 7 A N 5.452 127.918 122.820 -0.589 0.000 2.569 7 A HA 0.487 4.575 4.320 -0.386 0.000 0.290 7 A C -2.680 174.564 177.584 -0.566 0.000 1.136 7 A CA -1.189 50.573 52.037 -0.459 0.000 0.710 7 A CB 3.120 22.003 19.000 -0.195 0.000 1.303 7 A HN 0.057 7.845 8.150 -0.603 0.000 0.413 8 R N -0.506 119.798 120.500 -0.326 0.000 2.572 8 R HA 0.200 4.688 4.340 -0.182 -0.258 0.273 8 R C -1.355 174.877 176.300 -0.113 0.000 1.168 8 R CA -0.223 55.748 56.100 -0.214 0.000 1.021 8 R CB 2.850 33.026 30.300 -0.206 0.000 1.249 8 R HN 0.130 8.254 8.270 -0.244 0.000 0.423 9 V N 3.263 123.132 119.914 -0.074 0.000 2.540 9 V HA -0.125 3.964 4.120 -0.051 0.000 0.297 9 V C -0.791 175.282 176.094 -0.035 0.000 1.024 9 V CA 1.002 63.273 62.300 -0.048 0.000 1.105 9 V CB 0.025 31.828 31.823 -0.032 0.000 0.938 9 V HN 0.228 8.377 8.190 -0.069 0.000 0.482 10 S N 5.244 120.926 115.700 -0.030 0.000 2.539 10 S HA 0.152 4.613 4.470 -0.014 0.000 0.226 10 S C -0.082 174.510 174.600 -0.013 0.000 1.054 10 S CA 0.804 58.993 58.200 -0.019 0.000 0.910 10 S CB 1.564 64.752 63.200 -0.018 0.000 0.818 10 S HN 0.705 8.995 8.310 -0.033 0.000 0.490 11 T N 2.281 116.826 114.554 -0.015 0.000 2.925 11 T HA 0.126 4.471 4.350 -0.008 0.000 0.285 11 T C 0.715 175.409 174.700 -0.011 0.000 1.021 11 T CA -1.177 60.916 62.100 -0.011 0.000 1.042 11 T CB 1.902 70.763 68.868 -0.012 0.000 1.037 11 T HN -0.696 7.532 8.240 -0.020 0.000 0.481 12 S N 4.169 119.864 115.700 -0.008 0.000 2.423 12 S HA -0.181 4.285 4.470 -0.007 0.000 0.231 12 S C 0.812 175.407 174.600 -0.009 0.000 1.014 12 S CA 2.486 60.682 58.200 -0.007 0.000 0.965 12 S CB 0.210 63.407 63.200 -0.005 0.000 0.785 12 S HN 0.319 8.625 8.310 -0.006 0.000 0.495 13 Q N -0.379 119.415 119.800 -0.009 0.000 2.837 13 Q HA -0.140 4.194 4.340 -0.009 0.000 0.187 13 Q C 0.244 176.236 176.000 -0.013 0.000 1.175 13 Q CA 0.565 56.362 55.803 -0.011 0.000 1.271 13 Q CB 0.714 29.445 28.738 -0.010 0.000 1.349 13 Q HN -0.872 7.368 8.270 -0.009 0.024 0.694 14 Q N -0.453 119.338 119.800 -0.015 0.000 3.151 14 Q HA -0.107 4.222 4.340 -0.018 0.000 0.277 14 Q C -0.686 175.301 176.000 -0.022 0.000 1.343 14 Q CA 0.333 56.125 55.803 -0.018 0.000 0.925 14 Q CB -1.985 26.743 28.738 -0.018 0.000 1.771 14 Q HN 0.420 8.682 8.270 -0.013 0.000 0.514 15 S N 3.642 119.328 115.700 -0.023 0.000 2.345 15 S HA -0.305 4.148 4.470 -0.028 0.000 0.220 15 S C 1.142 175.719 174.600 -0.037 0.000 1.031 15 S CA 3.199 61.381 58.200 -0.029 0.000 0.996 15 S CB -0.252 62.931 63.200 -0.029 0.000 0.882 15 S HN 0.528 8.761 8.310 -0.020 0.065 0.445 16 L N 1.398 122.599 121.223 -0.037 0.000 2.051 16 L HA -0.322 3.985 4.340 -0.056 0.000 0.214 16 L C 1.173 178.017 176.870 -0.043 0.000 1.076 16 L CA 3.752 58.565 54.840 -0.045 0.000 0.758 16 L CB -0.390 41.647 42.059 -0.037 0.000 0.890 16 L HN 0.273 8.484 8.230 -0.032 0.000 0.433 17 D N -2.743 117.636 120.400 -0.036 0.000 2.219 17 D HA -0.212 4.405 4.640 -0.037 0.000 0.205 17 D C 2.197 178.476 176.300 -0.035 0.000 0.970 17 D CA 4.022 58.002 54.000 -0.034 0.000 0.851 17 D CB -0.226 40.557 40.800 -0.028 0.000 0.943 17 D HN 0.346 8.688 8.370 -0.032 0.009 0.488 18 I N -0.680 119.870 120.570 -0.035 0.000 2.546 18 I HA -0.416 3.736 4.170 -0.030 0.000 0.255 18 I C 1.768 177.860 176.117 -0.042 0.000 1.163 18 I CA 2.912 64.192 61.300 -0.034 0.000 1.457 18 I CB -0.002 37.980 38.000 -0.030 0.000 1.092 18 I HN -0.223 7.817 8.210 -0.034 0.150 0.434 19 Q N -0.683 119.086 119.800 -0.052 0.000 2.061 19 Q HA -0.181 4.122 4.340 -0.063 0.000 0.195 19 Q C 2.535 178.500 176.000 -0.058 0.000 0.967 19 Q CA 1.930 57.694 55.803 -0.065 0.000 0.829 19 Q CB -0.261 28.421 28.738 -0.092 0.000 0.900 19 Q HN -0.154 7.957 8.270 -0.052 0.129 0.450 20 V N 0.534 120.415 119.914 -0.054 0.000 2.252 20 V HA -0.505 3.586 4.120 -0.048 0.000 0.249 20 V C 1.627 177.696 176.094 -0.043 0.000 1.056 20 V CA 4.284 66.555 62.300 -0.049 0.000 1.022 20 V CB -1.017 30.776 31.823 -0.050 0.000 0.641 20 V HN 0.189 8.346 8.190 -0.055 0.000 0.445 21 R N -1.354 119.122 120.500 -0.039 0.000 2.127 21 R HA -0.403 3.917 4.340 -0.034 0.000 0.238 21 R C 1.792 178.072 176.300 -0.032 0.000 1.134 21 R CA 3.133 59.212 56.100 -0.034 0.000 0.975 21 R CB -1.476 28.806 30.300 -0.030 0.000 0.865 21 R HN -0.355 7.892 8.270 -0.039 0.000 0.447 22 A N -0.942 121.856 122.820 -0.036 0.000 1.929 22 A HA -0.118 4.185 4.320 -0.029 0.000 0.216 22 A C 2.198 179.762 177.584 -0.034 0.000 1.176 22 A CA 2.486 54.502 52.037 -0.035 0.000 0.628 22 A CB -0.909 18.066 19.000 -0.042 0.000 0.816 22 A HN -0.629 7.352 8.150 -0.040 0.145 0.444 23 L N -2.126 119.075 121.223 -0.036 0.000 2.044 23 L HA -0.445 3.878 4.340 -0.028 0.000 0.205 23 L C 2.299 179.152 176.870 -0.029 0.000 1.075 23 L CA 2.929 57.752 54.840 -0.029 0.000 0.747 23 L CB -0.409 41.637 42.059 -0.023 0.000 0.903 23 L HN 0.216 8.316 8.230 -0.040 0.106 0.435 24 K N -0.422 119.958 120.400 -0.034 0.000 2.057 24 K HA -0.314 4.269 4.320 -0.039 -0.286 0.207 24 K C 2.261 178.845 176.600 -0.027 0.000 1.049 24 K CA 3.209 59.475 56.287 -0.035 0.000 0.931 24 K CB -0.400 32.077 32.500 -0.037 0.000 0.714 24 K HN 0.315 8.544 8.250 -0.036 0.000 0.440 25 D N -2.464 117.922 120.400 -0.024 0.000 2.178 25 D HA -0.205 4.425 4.640 -0.018 0.000 0.201 25 D C 1.008 177.298 176.300 -0.015 0.000 0.980 25 D CA 2.585 56.574 54.000 -0.019 0.000 0.842 25 D CB 0.224 41.013 40.800 -0.018 0.000 0.948 25 D HN -0.256 7.991 8.370 -0.027 0.108 0.472 26 A N -2.360 120.450 122.820 -0.017 0.000 1.968 26 A HA -0.066 4.250 4.320 -0.007 0.000 0.217 26 A C 0.170 177.749 177.584 -0.009 0.000 1.169 26 A CA 0.958 52.989 52.037 -0.011 0.000 0.638 26 A CB 1.050 20.041 19.000 -0.015 0.000 0.812 26 A HN -0.561 7.455 8.150 -0.021 0.121 0.446 27 G N -3.387 105.404 108.800 -0.015 0.000 2.330 27 G HA2 -0.133 3.815 3.960 -0.020 0.000 0.125 27 G HA3 -0.133 3.821 3.960 -0.010 0.000 0.125 27 G C -1.248 173.637 174.900 -0.024 0.000 1.060 27 G CA -0.637 44.453 45.100 -0.017 0.000 0.743 27 G HN -0.191 7.963 8.290 -0.020 0.124 0.480 28 V N -0.404 119.490 119.914 -0.033 0.000 2.628 28 V HA 0.116 4.205 4.120 -0.052 0.000 0.306 28 V C -1.155 174.893 176.094 -0.077 0.000 1.045 28 V CA -1.971 60.300 62.300 -0.049 0.000 0.905 28 V CB 2.569 34.375 31.823 -0.029 0.000 0.997 28 V HN -0.350 7.750 8.190 -0.032 0.071 0.436 29 K N 5.796 126.123 120.400 -0.122 0.000 2.298 29 K HA 0.016 4.276 4.320 -0.100 0.000 0.280 29 K C 0.793 177.313 176.600 -0.134 0.000 1.032 29 K CA 0.054 56.261 56.287 -0.134 0.000 0.958 29 K CB 0.833 33.224 32.500 -0.183 0.000 0.978 29 K HN -0.237 7.922 8.250 -0.153 0.000 0.472 30 A N 6.705 129.462 122.820 -0.106 0.000 1.933 30 A HA -0.279 3.987 4.320 -0.090 0.000 0.218 30 A C 1.653 179.161 177.584 -0.126 0.000 1.175 30 A CA 3.059 55.037 52.037 -0.099 0.000 0.628 30 A CB -0.479 18.475 19.000 -0.077 0.000 0.814 30 A HN 0.647 8.742 8.150 -0.091 0.000 0.444 31 N N -5.320 113.297 118.700 -0.138 0.000 2.381 31 N HA -0.201 4.459 4.740 -0.132 0.000 0.182 31 N C 0.360 175.739 175.510 -0.218 0.000 1.025 31 N CA 1.841 54.799 53.050 -0.153 0.000 0.888 31 N CB 0.039 38.448 38.487 -0.130 0.000 0.965 31 N HN 0.103 8.392 8.380 -0.129 0.014 0.438 32 R N -0.494 119.838 120.500 -0.281 0.000 3.472 32 R HA 0.188 4.339 4.340 -0.314 0.000 0.322 32 R C -2.069 174.136 176.300 -0.159 0.000 1.330 32 R CA -1.374 54.489 56.100 -0.394 0.000 1.387 32 R CB -0.372 29.326 30.300 -1.004 0.000 1.446 32 R HN -0.541 7.415 8.270 -0.252 0.163 0.628 33 I N 1.137 121.615 120.570 -0.152 0.000 2.503 33 I HA 0.170 4.362 4.170 0.037 0.000 0.277 33 I C -1.136 174.945 176.117 -0.058 0.000 1.078 33 I CA -2.286 58.983 61.300 -0.052 0.000 1.184 33 I CB -1.016 36.936 38.000 -0.080 0.000 1.353 33 I HN -0.486 7.530 8.210 -0.232 0.055 0.490 34 F N 7.968 128.020 119.950 0.171 0.000 2.619 34 F HA 0.129 4.747 4.527 0.151 0.000 0.350 34 F C -0.594 175.281 175.800 0.124 0.000 1.259 34 F CA -0.769 57.346 58.000 0.192 0.000 1.204 34 F CB -1.475 37.698 39.000 0.288 0.000 1.556 34 F HN 0.080 8.642 8.300 0.437 0.000 0.650 35 T N 2.543 117.173 114.554 0.127 0.000 2.814 35 T HA 0.050 4.458 4.350 -0.177 -0.165 0.284 35 T C -0.979 173.727 174.700 0.009 0.000 0.998 35 T CA -1.389 60.691 62.100 -0.034 0.000 0.935 35 T CB 1.397 70.228 68.868 -0.063 0.000 1.167 35 T HN -0.257 7.989 8.240 0.054 0.027 0.545 36 D N 0.210 120.567 120.400 -0.072 0.000 2.542 36 D HA 0.129 4.810 4.640 0.068 0.000 0.252 36 D C -1.175 175.120 176.300 -0.009 0.000 1.222 36 D CA -0.364 53.636 54.000 -0.000 0.000 0.895 36 D CB 2.213 43.008 40.800 -0.008 0.000 1.207 36 D HN -0.044 8.171 8.370 -0.141 0.071 0.558 37 K N 6.039 126.448 120.400 0.015 0.000 2.715 37 K HA -0.120 4.195 4.320 -0.008 0.000 0.248 37 K C -0.436 176.169 176.600 0.009 0.000 1.276 37 K CA -1.150 55.140 56.287 0.005 0.000 1.209 37 K CB -1.974 30.533 32.500 0.012 0.000 1.509 37 K HN 0.524 8.796 8.250 0.036 0.000 0.261 38 A N 0.569 123.391 122.820 0.003 0.000 2.084 38 A HA -0.236 4.095 4.320 0.018 0.000 0.221 38 A C 0.705 178.293 177.584 0.007 0.000 1.161 38 A CA 2.330 54.372 52.037 0.009 0.000 0.653 38 A CB -0.074 18.928 19.000 0.003 0.000 0.802 38 A HN 0.037 8.115 8.150 -0.009 0.067 0.457 39 S N -2.083 113.618 115.700 0.002 0.000 4.139 39 S HA -0.104 4.367 4.470 0.003 0.000 0.215 39 S C -0.641 173.962 174.600 0.005 0.000 1.390 39 S CA -0.317 57.884 58.200 0.002 0.000 0.885 39 S CB -1.708 61.490 63.200 -0.003 0.000 1.560 39 S HN 0.127 8.389 8.310 -0.002 0.046 0.449 40 G N 1.529 110.334 108.800 0.008 0.000 3.166 40 G HA2 0.395 4.360 3.960 0.008 0.000 0.267 40 G HA3 0.395 4.363 3.960 0.013 0.000 0.267 40 G C -0.569 174.337 174.900 0.010 0.000 1.256 40 G CA -0.873 44.233 45.100 0.010 0.000 0.859 40 G HN -0.507 7.740 8.290 0.009 0.049 0.590 41 S N -0.126 115.581 115.700 0.011 0.000 2.399 41 S HA -0.150 4.325 4.470 0.008 0.000 0.231 41 S C 0.227 174.833 174.600 0.011 0.000 1.022 41 S CA 2.532 60.738 58.200 0.010 0.000 0.983 41 S CB 0.304 63.511 63.200 0.010 0.000 0.803 41 S HN 0.268 8.585 8.310 0.012 0.000 0.480 42 S N -2.933 112.775 115.700 0.014 0.000 2.790 42 S HA 0.210 4.688 4.470 0.013 0.000 0.292 42 S C -1.901 172.710 174.600 0.018 0.000 1.197 42 S CA -0.870 57.339 58.200 0.015 0.000 0.851 42 S CB 2.243 65.452 63.200 0.015 0.000 1.217 42 S HN -0.549 7.746 8.310 0.015 0.024 0.526 43 S N -0.137 115.575 115.700 0.021 0.000 2.573 43 S HA -0.116 4.368 4.470 0.024 0.000 0.277 43 S C -0.404 174.216 174.600 0.033 0.000 1.346 43 S CA 0.454 58.670 58.200 0.027 0.000 1.034 43 S CB 0.580 63.797 63.200 0.029 0.000 0.879 43 S HN -0.055 8.266 8.310 0.019 0.000 0.528 44 D N 1.728 122.152 120.400 0.041 0.000 2.375 44 D HA 0.102 4.773 4.640 0.050 0.000 0.259 44 D C -1.063 175.285 176.300 0.080 0.000 1.235 44 D CA -0.118 53.914 54.000 0.054 0.000 0.924 44 D CB 1.317 42.146 40.800 0.048 0.000 1.143 44 D HN 0.164 8.558 8.370 0.039 0.000 0.529 45 R N 2.945 123.497 120.500 0.086 0.000 3.760 45 R HA 0.128 4.678 4.340 0.179 -0.102 0.310 45 R C -0.099 176.272 176.300 0.119 0.000 1.414 45 R CA -0.192 55.984 56.100 0.127 0.000 1.410 45 R CB -0.772 29.587 30.300 0.098 0.000 1.459 45 R HN 0.357 8.667 8.270 0.066 0.000 0.663 46 K N -1.534 118.948 120.400 0.136 0.000 2.360 46 K HA 0.191 4.550 4.320 0.064 0.000 0.196 46 K C 1.291 177.992 176.600 0.168 0.000 1.049 46 K CA 0.793 57.148 56.287 0.113 0.000 1.049 46 K CB 0.450 33.014 32.500 0.107 0.000 0.881 46 K HN -0.016 8.421 8.250 0.145 -0.100 0.542 47 G N -0.689 108.299 108.800 0.313 0.000 2.450 47 G HA2 -0.198 4.101 3.960 0.565 0.000 0.220 47 G HA3 -0.198 4.442 3.960 0.652 -0.289 0.220 47 G C 0.639 175.716 174.900 0.295 0.000 1.130 47 G CA 2.531 47.931 45.100 0.500 0.000 0.760 47 G HN 0.689 9.730 8.290 0.305 -0.568 0.557 48 L N -3.621 117.669 121.223 0.111 0.000 2.298 48 L HA 0.125 4.321 4.340 -0.240 0.000 0.209 48 L C 1.180 177.940 176.870 -0.184 0.000 1.084 48 L CA 1.815 56.521 54.840 -0.224 0.000 0.816 48 L CB -0.751 41.046 42.059 -0.436 0.000 0.967 48 L HN -0.663 7.674 8.230 0.221 0.026 0.460 49 D N -0.146 120.180 120.400 -0.123 0.000 2.144 49 D HA -0.242 4.301 4.640 -0.162 0.000 0.199 49 D C 1.802 177.985 176.300 -0.194 0.000 0.984 49 D CA 3.773 57.691 54.000 -0.136 0.000 0.834 49 D CB 0.311 41.072 40.800 -0.065 0.000 0.955 49 D HN -0.225 8.033 8.370 -0.044 0.085 0.465 50 L N -2.906 118.157 121.223 -0.267 0.000 2.202 50 L HA -0.080 4.114 4.340 -0.244 0.000 0.205 50 L C 2.590 178.973 176.870 -0.812 0.000 1.083 50 L CA 2.027 56.603 54.840 -0.439 0.000 0.790 50 L CB 0.356 42.208 42.059 -0.346 0.000 0.942 50 L HN 0.057 8.149 8.230 -0.208 0.013 0.452 51 L N 0.323 120.975 121.223 -0.952 0.000 2.131 51 L HA -0.344 3.359 4.340 -1.061 0.000 0.210 51 L C 1.414 178.157 176.870 -0.212 0.000 1.092 51 L CA 3.051 57.462 54.840 -0.716 0.000 0.759 51 L CB -0.191 41.690 42.059 -0.297 0.000 0.903 51 L HN -0.544 7.169 8.230 -0.747 0.069 0.435 52 R N -4.120 116.290 120.500 -0.150 0.000 2.152 52 R HA -0.268 3.980 4.340 -0.153 0.000 0.232 52 R C 1.060 177.266 176.300 -0.157 0.000 1.117 52 R CA 2.829 58.804 56.100 -0.209 0.000 0.981 52 R CB 0.264 30.321 30.300 -0.405 0.000 0.870 52 R HN -0.067 7.942 8.270 -0.240 0.117 0.451 53 M N -6.625 112.862 119.600 -0.189 0.000 2.356 53 M HA 0.281 4.699 4.480 -0.103 0.000 0.262 53 M C 0.148 176.373 176.300 -0.124 0.000 1.097 53 M CA 1.292 56.514 55.300 -0.130 0.000 0.991 53 M CB 0.594 33.131 32.600 -0.104 0.000 1.450 53 M HN -0.498 7.484 8.290 -0.252 0.157 0.495 54 K N -0.811 119.452 120.400 -0.227 0.000 2.436 54 K HA 0.271 4.560 4.320 -0.051 0.000 0.198 54 K C 0.636 176.954 176.600 -0.469 0.000 1.174 54 K CA -0.309 55.835 56.287 -0.239 0.000 0.951 54 K CB 2.388 34.780 32.500 -0.180 0.000 1.040 54 K HN -0.350 7.528 8.250 -0.290 0.198 0.536 55 V N -2.573 117.036 119.914 -0.507 0.000 2.673 55 V HA -0.178 3.638 4.120 -0.728 -0.133 0.303 55 V C -0.011 176.014 176.094 -0.115 0.000 1.046 55 V CA -0.593 61.456 62.300 -0.419 0.000 1.126 55 V CB -0.798 30.899 31.823 -0.209 0.000 0.934 55 V HN -0.522 7.452 8.190 -0.360 0.000 0.487 56 E N 6.119 126.315 120.200 -0.006 0.000 2.330 56 E HA 0.141 4.513 4.350 0.036 0.000 0.256 56 E C -0.626 176.000 176.600 0.043 0.000 1.146 56 E CA -1.674 54.756 56.400 0.051 0.000 0.945 56 E CB 2.884 32.648 29.700 0.107 0.000 1.182 56 E HN 0.395 9.191 8.360 0.036 -0.414 0.480 57 E N 0.450 120.676 120.200 0.043 0.000 2.292 57 E HA -0.324 4.047 4.350 0.036 0.000 0.265 57 E C 0.511 177.135 176.600 0.040 0.000 1.093 57 E CA 1.321 57.744 56.400 0.037 0.000 0.922 57 E CB -0.318 29.400 29.700 0.031 0.000 1.001 57 E HN 0.219 8.606 8.360 0.045 0.000 0.444 58 G N 6.598 115.420 108.800 0.038 0.000 2.149 58 G HA2 -0.409 3.669 3.960 0.031 0.000 0.235 58 G HA3 -0.409 3.571 3.960 0.034 0.000 0.235 58 G C -0.561 174.364 174.900 0.042 0.000 1.018 58 G CA -0.164 44.958 45.100 0.035 0.000 0.728 58 G HN 0.299 8.521 8.290 0.038 0.091 0.508 59 D N 0.115 120.542 120.400 0.044 0.000 2.339 59 D HA 0.199 4.898 4.640 0.099 0.000 0.245 59 D C -0.915 175.406 176.300 0.035 0.000 1.115 59 D CA -0.021 54.022 54.000 0.071 0.000 0.917 59 D CB 1.630 42.480 40.800 0.084 0.000 1.192 59 D HN -0.702 7.666 8.370 0.035 0.023 0.428 60 V N -2.543 117.410 119.914 0.065 0.000 2.370 60 V HA 0.305 4.554 4.120 0.005 -0.126 0.283 60 V C -1.436 174.677 176.094 0.032 0.000 1.023 60 V CA -1.621 60.699 62.300 0.032 0.000 0.857 60 V CB 0.093 31.941 31.823 0.041 0.000 0.985 60 V HN -0.270 7.987 8.190 0.111 0.000 0.443 61 I N 6.454 126.994 120.570 -0.050 0.000 2.310 61 I HA 0.176 4.517 4.170 0.015 -0.162 0.287 61 I C -0.225 175.886 176.117 -0.010 0.000 1.073 61 I CA -1.077 60.175 61.300 -0.079 0.000 1.216 61 I CB -0.358 37.424 38.000 -0.364 0.000 1.415 61 I HN 0.480 8.518 8.210 -0.074 0.128 0.480 62 L N 9.208 130.446 121.223 0.025 0.000 2.367 62 L HA 0.232 4.795 4.340 0.006 -0.219 0.275 62 L C -1.243 175.598 176.870 -0.050 0.000 1.129 62 L CA -0.090 54.749 54.840 -0.001 0.000 0.839 62 L CB 1.480 43.543 42.059 0.007 0.000 1.133 62 L HN 0.795 9.059 8.230 0.057 0.000 0.453 63 V N 3.960 123.758 119.914 -0.193 0.000 2.325 63 V HA 0.235 4.291 4.120 -0.105 0.000 0.280 63 V C -1.543 174.356 176.094 -0.326 0.000 1.016 63 V CA -1.225 60.893 62.300 -0.304 0.000 0.818 63 V CB 0.597 32.014 31.823 -0.677 0.000 1.019 63 V HN 0.869 8.930 8.190 -0.215 0.000 0.434 64 K N 8.838 129.139 120.400 -0.165 0.000 3.000 64 K HA 0.114 4.356 4.320 -0.129 0.000 0.239 64 K C -1.505 175.032 176.600 -0.106 0.000 1.269 64 K CA -1.690 54.524 56.287 -0.122 0.000 1.220 64 K CB -0.956 31.500 32.500 -0.072 0.000 1.645 64 K HN 0.302 8.485 8.250 -0.111 0.000 0.423 65 K N 1.058 121.381 120.400 -0.128 0.000 2.447 65 K HA -0.158 4.118 4.320 -0.073 0.000 0.281 65 K C 0.155 176.732 176.600 -0.038 0.000 1.031 65 K CA 0.536 56.781 56.287 -0.070 0.000 1.019 65 K CB -0.151 32.325 32.500 -0.039 0.000 0.918 65 K HN -0.649 7.412 8.250 -0.210 0.063 0.476 66 L N -1.191 120.013 121.223 -0.033 0.000 3.108 66 L HA 0.284 4.617 4.340 -0.010 0.000 0.251 66 L C -0.983 175.883 176.870 -0.007 0.000 1.315 66 L CA 0.057 54.886 54.840 -0.018 0.000 1.048 66 L CB -0.929 41.116 42.059 -0.024 0.000 1.432 66 L HN -0.031 8.172 8.230 -0.044 0.000 0.543 67 D N -2.648 117.754 120.400 0.003 0.000 1.895 67 D HA -0.033 4.614 4.640 0.011 0.000 0.313 67 D C 0.049 176.364 176.300 0.025 0.000 1.403 67 D CA -0.078 53.928 54.000 0.011 0.000 0.997 67 D CB 0.587 41.389 40.800 0.003 0.000 2.880 67 D HN -0.154 8.152 8.370 0.006 0.068 0.244 68 R N -0.983 119.536 120.500 0.032 0.000 3.737 68 R HA 0.141 4.518 4.340 0.062 0.000 0.240 68 R C -1.339 175.005 176.300 0.072 0.000 1.044 68 R CA 0.016 56.148 56.100 0.053 0.000 1.164 68 R CB 1.880 32.208 30.300 0.046 0.000 1.244 68 R HN -0.406 7.878 8.270 0.024 0.000 0.537 69 L N 2.513 123.797 121.223 0.103 0.000 2.209 69 L HA -0.048 4.385 4.340 0.155 0.000 0.207 69 L C -0.784 176.163 176.870 0.127 0.000 1.094 69 L CA 0.649 55.575 54.840 0.142 0.000 0.790 69 L CB 0.650 42.823 42.059 0.189 0.000 0.932 69 L HN 0.324 8.619 8.230 0.109 0.000 0.447 70 G N -4.298 104.561 108.800 0.098 0.000 2.326 70 G HA2 -0.087 3.912 3.960 0.065 0.000 0.299 70 G HA3 -0.087 3.920 3.960 0.079 0.000 0.299 70 G C -2.359 172.578 174.900 0.063 0.000 1.643 70 G CA -0.735 44.410 45.100 0.076 0.000 0.916 70 G HN -0.628 7.719 8.290 0.094 0.000 0.700 71 R N 2.879 123.407 120.500 0.047 0.000 2.507 71 R HA 0.383 4.746 4.340 0.038 0.000 0.298 71 R C -1.883 174.434 176.300 0.028 0.000 1.087 71 R CA -0.437 55.686 56.100 0.037 0.000 0.917 71 R CB 1.395 31.717 30.300 0.036 0.000 1.173 71 R HN 0.218 8.514 8.270 0.044 0.000 0.472 72 D N 1.100 121.513 120.400 0.023 0.000 2.085 72 D HA 0.073 4.722 4.640 0.015 0.000 0.083 72 D C 0.118 176.425 176.300 0.011 0.000 1.492 72 D CA 0.821 54.831 54.000 0.016 0.000 1.029 72 D CB 1.616 42.426 40.800 0.017 0.000 2.898 72 D HN 0.171 8.555 8.370 0.023 0.000 0.207 73 T N 1.407 115.967 114.554 0.010 0.000 3.114 73 T HA 0.233 4.584 4.350 0.003 0.000 0.240 73 T C -1.223 173.479 174.700 0.003 0.000 0.983 73 T CA 0.544 62.646 62.100 0.004 0.000 1.151 73 T CB 1.702 70.571 68.868 0.001 0.000 0.974 73 T HN 0.233 8.480 8.240 0.013 0.000 0.442 74 A N -0.353 122.470 122.820 0.006 0.000 2.716 74 A HA 0.115 4.441 4.320 0.010 0.000 0.206 74 A C -2.033 175.556 177.584 0.009 0.000 1.811 74 A CA 0.260 52.300 52.037 0.005 0.000 1.537 74 A CB 0.380 19.375 19.000 -0.008 0.000 0.975 74 A HN -0.421 7.733 8.150 0.008 0.000 0.698 75 D N 0.570 120.982 120.400 0.021 0.000 2.149 75 D HA -0.215 4.434 4.640 0.015 0.000 0.198 75 D C 1.075 177.402 176.300 0.045 0.000 0.990 75 D CA 3.708 57.726 54.000 0.030 0.000 0.839 75 D CB 0.170 40.997 40.800 0.046 0.000 0.948 75 D HN 0.478 8.862 8.370 0.024 0.000 0.460 76 M N -3.978 115.662 119.600 0.065 0.000 2.428 76 M HA -0.006 4.546 4.480 0.120 0.000 0.239 76 M C -0.705 175.646 176.300 0.084 0.000 1.121 76 M CA 0.056 55.420 55.300 0.107 0.000 1.019 76 M CB -0.328 32.359 32.600 0.146 0.000 1.485 76 M HN -0.285 8.029 8.290 0.058 0.010 0.484 77 I N -3.070 117.524 120.570 0.039 0.000 4.312 77 I HA 0.042 4.227 4.170 0.025 0.000 0.324 77 I C 1.152 177.265 176.117 -0.006 0.000 1.298 77 I CA 0.299 61.609 61.300 0.017 0.000 1.231 77 I CB 2.013 40.014 38.000 0.002 0.000 1.152 77 I HN -0.502 7.510 8.210 0.028 0.215 0.421 78 Q N 1.451 121.237 119.800 -0.022 0.000 1.942 78 Q HA -0.284 4.020 4.340 -0.060 0.000 0.203 78 Q C 2.320 178.255 176.000 -0.108 0.000 0.987 78 Q CA 3.785 59.550 55.803 -0.062 0.000 0.844 78 Q CB -0.134 28.564 28.738 -0.066 0.000 0.911 78 Q HN 0.500 8.658 8.270 -0.010 0.106 0.423 79 L N -4.960 116.187 121.223 -0.127 0.000 2.127 79 L HA -0.295 3.776 4.340 -0.449 0.000 0.211 79 L C 1.770 178.580 176.870 -0.100 0.000 1.089 79 L CA 3.078 57.764 54.840 -0.257 0.000 0.757 79 L CB -0.867 41.086 42.059 -0.177 0.000 0.899 79 L HN -0.014 8.162 8.230 -0.090 0.000 0.434 80 I N -0.734 119.882 120.570 0.076 0.000 2.286 80 I HA -0.392 3.989 4.170 0.352 0.000 0.248 80 I C 2.148 178.314 176.117 0.081 0.000 1.115 80 I CA 2.472 63.875 61.300 0.172 0.000 1.392 80 I CB -1.497 36.565 38.000 0.103 0.000 1.065 80 I HN -0.587 7.550 8.210 0.043 0.099 0.418 81 K N -0.107 120.287 120.400 -0.010 0.000 2.116 81 K HA -0.266 4.051 4.320 -0.006 0.000 0.203 81 K C 2.237 178.790 176.600 -0.078 0.000 1.052 81 K CA 3.334 59.601 56.287 -0.033 0.000 0.952 81 K CB -0.221 32.251 32.500 -0.046 0.000 0.729 81 K HN -0.146 7.972 8.250 -0.029 0.114 0.446 82 E N 0.242 120.330 120.200 -0.187 0.000 2.153 82 E HA -0.252 3.976 4.350 -0.203 0.000 0.194 82 E C 2.634 179.058 176.600 -0.294 0.000 0.988 82 E CA 2.923 59.144 56.400 -0.299 0.000 0.811 82 E CB -0.318 29.090 29.700 -0.486 0.000 0.746 82 E HN -0.205 7.956 8.360 -0.202 0.077 0.466 83 F N -1.887 118.026 119.950 -0.061 0.000 2.219 83 F HA -0.067 4.419 4.527 -0.069 0.000 0.294 83 F C 2.197 177.975 175.800 -0.037 0.000 1.086 83 F CA 2.245 60.212 58.000 -0.056 0.000 1.330 83 F CB -0.125 38.846 39.000 -0.048 0.000 1.047 83 F HN -0.092 8.080 8.300 -0.180 0.020 0.495 84 D N 0.564 121.056 120.400 0.152 0.000 2.182 84 D HA -0.249 4.441 4.640 0.083 0.000 0.201 84 D C 2.443 178.767 176.300 0.041 0.000 0.986 84 D CA 3.120 57.166 54.000 0.077 0.000 0.847 84 D CB 0.021 40.846 40.800 0.042 0.000 0.942 84 D HN -0.300 8.155 8.370 0.143 0.000 0.467 85 A N -0.815 122.014 122.820 0.016 0.000 2.021 85 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 85 A C 1.252 178.839 177.584 0.005 0.000 1.163 85 A CA 2.210 54.245 52.037 -0.004 0.000 0.676 85 A CB -0.453 18.528 19.000 -0.032 0.000 0.818 85 A HN -0.436 7.697 8.150 0.005 0.020 0.453 86 Q N -2.375 117.439 119.800 0.023 0.000 2.444 86 Q HA -0.043 4.303 4.340 0.010 0.000 0.206 86 Q C -0.045 175.985 176.000 0.049 0.000 0.948 86 Q CA -0.631 55.192 55.803 0.034 0.000 0.946 86 Q CB 0.051 28.824 28.738 0.059 0.000 1.027 86 Q HN -0.545 7.602 8.270 0.037 0.145 0.513 87 G N -1.868 106.961 108.800 0.049 0.000 2.198 87 G HA2 -0.390 3.591 3.960 0.035 0.000 0.257 87 G HA3 -0.390 3.589 3.960 0.032 0.000 0.257 87 G C -1.143 173.787 174.900 0.050 0.000 1.042 87 G CA 0.473 45.598 45.100 0.041 0.000 0.791 87 G HN -0.652 7.585 8.290 0.047 0.081 0.502 88 V N -0.894 119.065 119.914 0.076 0.000 2.667 88 V HA 0.154 4.292 4.120 0.031 0.000 0.308 88 V C -1.332 174.780 176.094 0.029 0.000 1.048 88 V CA -1.707 60.623 62.300 0.050 0.000 0.928 88 V CB 1.991 33.855 31.823 0.069 0.000 1.004 88 V HN -0.405 7.828 8.190 0.104 0.019 0.444 89 S N 2.920 118.618 115.700 -0.004 0.000 2.687 89 S HA 0.306 4.789 4.470 0.022 0.000 0.283 89 S C -1.267 173.317 174.600 -0.027 0.000 1.170 89 S CA -0.190 58.013 58.200 0.004 0.000 1.008 89 S CB 1.879 65.089 63.200 0.017 0.000 1.026 89 S HN 0.742 8.945 8.310 -0.009 0.102 0.541 90 I N 1.999 122.585 120.570 0.028 0.000 2.540 90 I HA 0.172 4.562 4.170 -0.000 -0.221 0.280 90 I C -1.619 174.621 176.117 0.205 0.000 1.083 90 I CA -0.948 60.399 61.300 0.079 0.000 1.080 90 I CB 1.521 39.606 38.000 0.142 0.000 1.205 90 I HN 0.358 8.595 8.210 0.045 0.000 0.459 91 R N 5.067 125.661 120.500 0.157 0.000 2.389 91 R HA 0.052 4.571 4.340 0.183 -0.070 0.295 91 R C -1.100 175.369 176.300 0.281 0.000 1.075 91 R CA -0.064 56.146 56.100 0.183 0.000 1.005 91 R CB 0.805 31.159 30.300 0.090 0.000 0.987 91 R HN 0.196 8.432 8.270 0.086 0.085 0.452 92 F N 2.687 122.647 119.950 0.017 0.000 2.458 92 F HA 0.230 4.777 4.527 0.034 0.000 0.336 92 F C 0.824 176.638 175.800 0.023 0.000 1.114 92 F CA -1.402 56.614 58.000 0.026 0.000 0.987 92 F CB 2.895 41.911 39.000 0.026 0.000 1.130 92 F HN -0.180 8.323 8.300 0.364 0.016 0.458 93 I N 4.368 124.959 120.570 0.035 0.000 2.423 93 I HA -0.480 3.711 4.170 0.036 0.000 0.254 93 I C 0.875 177.041 176.117 0.083 0.000 1.151 93 I CA 2.231 63.552 61.300 0.035 0.000 1.421 93 I CB -0.136 37.853 38.000 -0.019 0.000 1.079 93 I HN -0.216 7.917 8.210 -0.128 0.000 0.431 94 D N -1.525 118.963 120.400 0.146 0.000 2.172 94 D HA -0.295 4.403 4.640 0.097 0.000 0.196 94 D C 0.096 176.456 176.300 0.100 0.000 0.999 94 D CA 2.297 56.378 54.000 0.135 0.000 0.856 94 D CB 0.396 41.315 40.800 0.198 0.000 0.934 94 D HN 0.017 8.476 8.370 0.200 0.032 0.453 95 D N -5.864 114.603 120.400 0.111 0.000 2.936 95 D HA 0.048 4.722 4.640 0.056 0.000 0.297 95 D C -0.313 176.031 176.300 0.073 0.000 1.677 95 D CA 0.107 54.151 54.000 0.072 0.000 0.821 95 D CB 1.112 41.944 40.800 0.054 0.000 1.358 95 D HN -0.640 7.812 8.370 0.159 0.013 0.448 96 G N -0.031 108.824 108.800 0.091 0.000 2.900 96 G HA2 -0.383 3.620 3.960 0.071 0.000 0.223 96 G HA3 -0.383 3.613 3.960 0.059 0.000 0.223 96 G C -1.352 173.615 174.900 0.112 0.000 1.293 96 G CA 1.194 46.342 45.100 0.081 0.000 0.792 96 G HN 0.544 8.896 8.290 0.104 0.000 0.527 97 I N -6.394 114.238 120.570 0.104 0.000 3.322 97 I HA 0.466 4.770 4.170 0.144 -0.048 0.313 97 I C -2.014 174.129 176.117 0.043 0.000 1.129 97 I CA -2.056 59.301 61.300 0.095 0.000 0.963 97 I CB 3.045 41.070 38.000 0.042 0.000 1.273 97 I HN -0.639 7.532 8.210 0.081 0.088 0.473 98 S N -0.483 115.169 115.700 -0.079 0.000 3.526 98 S HA 0.208 4.532 4.470 -0.243 0.000 0.222 98 S C 0.274 174.752 174.600 -0.203 0.000 1.001 98 S CA 0.482 58.500 58.200 -0.304 0.000 0.831 98 S CB 1.268 63.913 63.200 -0.926 0.000 0.941 98 S HN 0.474 8.759 8.310 -0.042 0.000 0.585 99 T N 2.011 116.460 114.554 -0.175 0.000 3.624 99 T HA 0.228 4.525 4.350 -0.087 0.000 0.244 99 T C -1.858 172.810 174.700 -0.053 0.000 1.063 99 T CA -0.595 61.443 62.100 -0.103 0.000 1.252 99 T CB 0.504 69.305 68.868 -0.110 0.000 1.021 99 T HN -0.241 7.884 8.240 -0.191 0.000 0.590 100 D N 2.457 122.836 120.400 -0.035 0.000 2.422 100 D HA -0.179 4.460 4.640 -0.002 0.000 0.263 100 D C 0.530 176.825 176.300 -0.009 0.000 1.334 100 D CA 0.448 54.442 54.000 -0.010 0.000 1.105 100 D CB -0.514 40.287 40.800 0.001 0.000 1.107 100 D HN -0.184 8.162 8.370 -0.040 0.000 0.522 101 G N 5.606 114.402 108.800 -0.007 0.000 2.686 101 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.211 101 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.211 101 G C -0.509 174.384 174.900 -0.012 0.000 0.829 101 G CA 0.420 45.517 45.100 -0.006 0.000 0.993 101 G HN -0.222 8.057 8.290 -0.006 0.008 0.330 102 E N 1.515 121.705 120.200 -0.016 0.000 2.585 102 E HA 0.132 4.471 4.350 -0.017 0.000 0.206 102 E C -0.159 176.433 176.600 -0.014 0.000 1.007 102 E CA -0.719 55.670 56.400 -0.018 0.000 1.028 102 E CB -0.130 29.554 29.700 -0.026 0.000 1.087 102 E HN 0.149 8.500 8.360 -0.015 0.000 0.455 103 M N 0.261 119.855 119.600 -0.010 0.000 2.369 103 M HA 0.235 4.710 4.480 -0.010 0.000 0.254 103 M C 0.189 176.485 176.300 -0.007 0.000 1.136 103 M CA 1.875 57.170 55.300 -0.008 0.000 1.190 103 M CB 0.742 33.339 32.600 -0.006 0.000 1.289 103 M HN 0.157 8.364 8.290 -0.009 0.078 0.468 104 G N -0.697 108.100 108.800 -0.005 0.000 4.314 104 G HA2 -0.010 3.947 3.960 -0.005 0.000 0.249 104 G HA3 -0.010 3.948 3.960 -0.004 0.000 0.249 104 G C -1.978 172.921 174.900 -0.003 0.000 3.443 104 G CA -0.242 44.855 45.100 -0.004 0.000 0.602 104 G HN -0.215 8.072 8.290 -0.005 0.000 0.241 105 K N 0.000 120.398 120.400 -0.003 0.000 2.780 105 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 105 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 105 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 105 K HN 0.000 8.248 8.250 -0.004 0.000 0.543