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 1nvl_20_A DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKHLKTKPA DEEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYIDKVEEL KKKYGI 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 4.493 4.470 0.038 0.000 0.327 1 S C 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 Q N 5.468 125.306 119.800 0.062 0.000 3.254 2 Q HA 0.158 4.540 4.340 0.070 0.000 0.315 2 Q C -0.079 176.019 176.000 0.164 0.000 1.405 2 Q CA -1.081 54.777 55.803 0.092 0.000 0.966 2 Q CB -0.632 28.145 28.738 0.065 0.000 1.706 2 Q HN 0.577 8.868 8.270 0.035 0.000 0.525 3 A N 2.843 125.741 122.820 0.129 0.000 2.039 3 A HA -0.576 3.915 4.320 0.122 -0.097 0.228 3 A C 0.996 178.660 177.584 0.133 0.000 1.379 3 A CA 3.576 55.685 52.037 0.120 0.000 0.704 3 A CB -0.451 18.592 19.000 0.073 0.000 0.831 3 A HN -0.077 8.045 8.150 0.095 0.085 0.514 4 E N -1.300 118.987 120.200 0.145 0.000 2.114 4 E HA -0.403 4.006 4.350 0.099 0.000 0.199 4 E C 2.295 179.010 176.600 0.192 0.000 1.008 4 E CA 2.566 59.052 56.400 0.144 0.000 0.810 4 E CB -0.369 29.417 29.700 0.143 0.000 0.739 4 E HN -0.256 8.127 8.360 0.136 0.059 0.456 5 F N 0.074 120.099 119.950 0.125 0.000 2.060 5 F HA -0.296 4.413 4.527 0.305 0.000 0.295 5 F C 0.654 176.574 175.800 0.199 0.000 1.120 5 F CA 3.672 61.789 58.000 0.196 0.000 1.205 5 F CB 0.060 39.130 39.000 0.117 0.000 0.986 5 F HN 0.095 8.583 8.300 0.368 0.032 0.470 6 D N -0.235 120.017 120.400 -0.246 0.000 2.126 6 D HA -0.517 3.771 4.640 -0.587 0.000 0.190 6 D C 2.206 178.400 176.300 -0.177 0.000 1.001 6 D CA 4.474 58.309 54.000 -0.275 0.000 0.841 6 D CB -0.440 40.385 40.800 0.042 0.000 0.949 6 D HN -0.203 8.326 8.370 0.264 0.000 0.446 7 K N -0.891 119.474 120.400 -0.058 0.000 2.057 7 K HA -0.323 3.986 4.320 -0.018 0.000 0.207 7 K C 1.791 178.377 176.600 -0.024 0.000 1.049 7 K CA 2.793 59.067 56.287 -0.021 0.000 0.931 7 K CB 0.115 32.621 32.500 0.009 0.000 0.714 7 K HN 0.131 8.376 8.250 -0.010 0.000 0.440 8 A N -1.375 121.439 122.820 -0.010 0.000 1.958 8 A HA -0.392 3.931 4.320 0.004 0.000 0.221 8 A C 1.420 179.018 177.584 0.024 0.000 1.178 8 A CA 3.019 55.071 52.037 0.025 0.000 0.642 8 A CB -0.909 18.159 19.000 0.114 0.000 0.816 8 A HN -0.291 7.677 8.150 0.000 0.182 0.453 9 A N -2.118 120.697 122.820 -0.008 0.000 1.883 9 A HA -0.275 4.046 4.320 0.002 0.000 0.217 9 A C 1.997 179.526 177.584 -0.092 0.000 1.186 9 A CA 3.052 55.028 52.037 -0.101 0.000 0.624 9 A CB -0.817 18.031 19.000 -0.253 0.000 0.822 9 A HN 0.210 8.175 8.150 -0.145 0.099 0.444 10 E N -1.063 119.118 120.200 -0.031 0.000 2.033 10 E HA -0.437 3.949 4.350 0.061 0.000 0.199 10 E C 3.134 179.844 176.600 0.184 0.000 1.011 10 E CA 3.548 59.990 56.400 0.069 0.000 0.815 10 E CB -0.457 29.284 29.700 0.068 0.000 0.755 10 E HN -0.476 7.782 8.360 -0.043 0.076 0.451 11 E N 0.003 120.258 120.200 0.092 0.000 2.033 11 E HA -0.355 4.054 4.350 0.098 0.000 0.199 11 E C 2.885 179.526 176.600 0.068 0.000 1.011 11 E CA 3.079 59.528 56.400 0.081 0.000 0.815 11 E CB -0.136 29.568 29.700 0.007 0.000 0.755 11 E HN -0.467 7.915 8.360 0.036 0.000 0.451 12 V N 1.306 121.209 119.914 -0.018 0.000 2.282 12 V HA -0.535 3.551 4.120 -0.056 0.000 0.249 12 V C 1.547 177.595 176.094 -0.076 0.000 1.057 12 V CA 4.053 66.313 62.300 -0.067 0.000 1.032 12 V CB 0.000 31.746 31.823 -0.128 0.000 0.645 12 V HN 0.537 8.705 8.190 -0.037 0.000 0.447 13 K N -4.369 115.961 120.400 -0.117 0.000 2.520 13 K HA -0.273 3.936 4.320 -0.185 0.000 0.197 13 K C 0.848 177.265 176.600 -0.305 0.000 1.043 13 K CA 2.292 58.448 56.287 -0.217 0.000 0.944 13 K CB -0.260 32.078 32.500 -0.270 0.000 0.770 13 K HN -0.187 7.999 8.250 -0.107 0.000 0.480 14 H N -4.056 114.975 119.070 -0.065 0.000 2.586 14 H HA 0.084 4.613 4.556 -0.045 0.000 0.273 14 H C -0.022 175.274 175.328 -0.054 0.000 0.997 14 H CA -0.173 55.845 56.048 -0.051 0.000 1.177 14 H CB 0.694 30.431 29.762 -0.041 0.000 1.471 14 H HN -0.340 7.720 8.280 0.027 0.237 0.538 15 L N 1.127 122.349 121.223 -0.003 0.000 2.704 15 L HA -0.292 4.042 4.340 -0.010 0.000 0.279 15 L C -0.217 176.608 176.870 -0.075 0.000 1.147 15 L CA 0.774 55.586 54.840 -0.047 0.000 0.994 15 L CB -0.789 41.203 42.059 -0.112 0.000 1.332 15 L HN -0.028 8.013 8.230 -0.029 0.172 0.471 16 K N 2.695 123.075 120.400 -0.033 0.000 2.589 16 K HA -0.243 4.059 4.320 -0.030 0.000 0.195 16 K C -0.002 176.561 176.600 -0.060 0.000 1.040 16 K CA 1.886 58.154 56.287 -0.032 0.000 0.950 16 K CB -0.024 32.477 32.500 0.001 0.000 0.781 16 K HN -0.292 7.957 8.250 -0.002 0.000 0.486 17 T N -0.402 114.073 114.554 -0.130 0.000 3.401 17 T HA 0.210 4.505 4.350 -0.091 0.000 0.341 17 T C -1.557 172.957 174.700 -0.310 0.000 1.674 17 T CA -0.721 61.275 62.100 -0.173 0.000 1.600 17 T CB -0.274 68.535 68.868 -0.097 0.000 0.974 17 T HN -0.382 7.649 8.240 -0.165 0.110 0.672 18 K N 2.159 122.443 120.400 -0.193 0.000 2.290 18 K HA -0.280 3.943 4.320 -0.161 0.000 0.237 18 K C -1.868 174.608 176.600 -0.207 0.000 1.358 18 K CA -0.195 55.993 56.287 -0.165 0.000 1.371 18 K CB -1.940 30.519 32.500 -0.068 0.000 0.826 18 K HN -0.175 7.997 8.250 -0.130 0.000 0.512 19 P HA -0.303 3.919 4.420 -0.330 0.000 0.270 19 P C -0.798 176.510 177.300 0.013 0.000 1.216 19 P CA 0.168 63.114 63.100 -0.256 0.000 0.788 19 P CB 0.488 32.029 31.700 -0.264 0.000 0.883 20 A N 1.301 124.204 122.820 0.139 0.000 2.587 20 A HA -0.307 4.061 4.320 0.081 0.000 0.235 20 A C 1.115 178.753 177.584 0.090 0.000 1.044 20 A CA 0.954 53.055 52.037 0.106 0.000 0.754 20 A CB 0.683 19.754 19.000 0.117 0.000 0.968 20 A HN -0.109 8.215 8.150 0.289 0.000 0.509 21 D N 3.742 124.190 120.400 0.080 0.000 2.126 21 D HA -0.490 4.218 4.640 0.113 0.000 0.190 21 D C 2.016 178.386 176.300 0.117 0.000 1.001 21 D CA 4.730 58.793 54.000 0.106 0.000 0.841 21 D CB -0.260 40.608 40.800 0.112 0.000 0.949 21 D HN 0.478 8.884 8.370 0.061 0.000 0.446 22 E N -2.180 118.080 120.200 0.101 0.000 2.253 22 E HA -0.381 4.048 4.350 0.132 0.000 0.202 22 E C 2.566 179.256 176.600 0.149 0.000 1.014 22 E CA 2.840 59.309 56.400 0.115 0.000 0.823 22 E CB -0.519 29.227 29.700 0.076 0.000 0.736 22 E HN 0.580 8.986 8.360 0.077 0.000 0.478 23 E N -1.157 119.124 120.200 0.135 0.000 2.057 23 E HA -0.147 4.282 4.350 0.133 0.000 0.190 23 E C 2.230 178.956 176.600 0.209 0.000 0.969 23 E CA 2.180 58.669 56.400 0.147 0.000 0.812 23 E CB 0.237 30.011 29.700 0.123 0.000 0.777 23 E HN -0.137 8.100 8.360 0.118 0.194 0.455 24 M N 0.343 120.040 119.600 0.161 0.000 2.088 24 M HA -0.398 4.179 4.480 0.162 0.000 0.256 24 M C 2.573 179.016 176.300 0.239 0.000 1.071 24 M CA 2.981 58.380 55.300 0.165 0.000 1.097 24 M CB -0.815 31.848 32.600 0.106 0.000 1.315 24 M HN -0.056 8.311 8.290 0.127 0.000 0.406 25 L N -2.297 119.050 121.223 0.207 0.000 2.034 25 L HA -0.507 3.923 4.340 0.151 0.000 0.217 25 L C 2.363 179.419 176.870 0.310 0.000 1.077 25 L CA 3.419 58.390 54.840 0.218 0.000 0.769 25 L CB -0.600 41.578 42.059 0.198 0.000 0.890 25 L HN 0.690 8.915 8.230 0.173 0.109 0.435 26 F N -0.271 119.793 119.950 0.191 0.000 2.074 26 F HA -0.114 4.579 4.527 0.276 0.000 0.290 26 F C 2.232 178.193 175.800 0.269 0.000 1.118 26 F CA 3.107 61.225 58.000 0.196 0.000 1.199 26 F CB 0.578 39.608 39.000 0.051 0.000 1.012 26 F HN -0.985 7.438 8.300 0.405 0.119 0.472 27 I N -0.964 119.919 120.570 0.521 0.000 2.315 27 I HA -0.572 3.956 4.170 0.596 0.000 0.251 27 I C 2.129 178.512 176.117 0.444 0.000 1.125 27 I CA 3.071 64.653 61.300 0.471 0.000 1.392 27 I CB -1.341 36.816 38.000 0.261 0.000 1.065 27 I HN 0.562 8.976 8.210 0.511 0.103 0.424 28 Y N 0.982 121.399 120.300 0.196 0.000 2.084 28 Y HA -0.551 4.071 4.550 0.121 0.000 0.279 28 Y C 1.668 177.530 175.900 -0.063 0.000 1.119 28 Y CA 4.780 62.938 58.100 0.096 0.000 1.101 28 Y CB 0.318 38.835 38.460 0.094 0.000 0.989 28 Y HN 0.650 9.070 8.280 0.437 0.123 0.484 29 S N 0.062 115.859 115.700 0.160 0.000 2.359 29 S HA -0.569 3.754 4.470 -0.245 0.000 0.223 29 S C 2.428 176.786 174.600 -0.404 0.000 1.039 29 S CA 4.287 62.412 58.200 -0.124 0.000 1.042 29 S CB -0.566 62.667 63.200 0.055 0.000 0.915 29 S HN -0.180 8.343 8.310 0.354 0.000 0.439 30 H N 2.835 121.701 119.070 -0.339 0.000 2.321 30 H HA -0.278 4.099 4.556 -0.299 0.000 0.300 30 H C 2.334 177.554 175.328 -0.179 0.000 1.087 30 H CA 4.148 60.047 56.048 -0.248 0.000 1.319 30 H CB 0.343 29.986 29.762 -0.197 0.000 1.379 30 H HN 0.256 8.421 8.280 -0.017 0.104 0.501 31 Y N 0.680 120.883 120.300 -0.162 0.000 2.114 31 Y HA -0.453 3.746 4.550 -0.586 0.000 0.284 31 Y C 2.158 177.757 175.900 -0.502 0.000 1.143 31 Y CA 3.611 61.441 58.100 -0.451 0.000 1.135 31 Y CB -0.073 38.185 38.460 -0.337 0.000 0.980 31 Y HN 0.441 8.774 8.280 0.303 0.128 0.499 32 K N -0.061 119.846 120.400 -0.821 0.000 2.001 32 K HA -0.380 3.295 4.320 -1.075 0.000 0.214 32 K C 2.497 178.501 176.600 -0.993 0.000 1.050 32 K CA 2.938 58.446 56.287 -1.299 0.000 0.934 32 K CB -0.552 30.532 32.500 -2.360 0.000 0.718 32 K HN 0.366 8.079 8.250 -0.719 0.106 0.443 33 Q N -0.557 118.687 119.800 -0.925 0.000 1.967 33 Q HA -0.347 4.230 4.340 -0.053 -0.270 0.210 33 Q C 2.893 178.652 176.000 -0.402 0.000 1.005 33 Q CA 2.852 58.417 55.803 -0.396 0.000 0.862 33 Q CB -0.239 28.265 28.738 -0.390 0.000 0.939 33 Q HN 0.159 7.631 8.270 -1.149 0.108 0.417 34 A N -5.647 116.857 122.820 -0.526 0.000 2.093 34 A HA -0.203 3.810 4.320 -0.647 -0.081 0.222 34 A C 0.572 177.779 177.584 -0.628 0.000 1.162 34 A CA 2.462 54.050 52.037 -0.749 0.000 0.655 34 A CB -0.391 17.844 19.000 -1.274 0.000 0.805 34 A HN 0.326 8.061 8.150 -0.516 0.106 0.461 35 T N -5.968 108.296 114.554 -0.484 0.000 3.114 35 T HA 0.037 4.243 4.350 -0.241 0.000 0.240 35 T C 0.795 175.358 174.700 -0.229 0.000 0.983 35 T CA 1.347 63.243 62.100 -0.339 0.000 1.151 35 T CB 1.672 70.246 68.868 -0.489 0.000 0.974 35 T HN -0.557 7.173 8.240 -0.548 0.181 0.442 36 V N 0.219 120.002 119.914 -0.217 0.000 2.374 36 V HA -0.092 4.009 4.120 -0.032 0.000 0.241 36 V C 0.718 176.828 176.094 0.026 0.000 1.034 36 V CA 2.407 64.691 62.300 -0.026 0.000 1.037 36 V CB 0.943 32.860 31.823 0.157 0.000 0.682 36 V HN 0.300 8.175 8.190 -0.349 0.106 0.463 37 G N -2.945 105.884 108.800 0.049 0.000 3.298 37 G HA2 -0.450 3.824 3.960 -0.029 0.000 0.260 37 G HA3 -0.450 3.501 3.960 -0.015 0.000 0.260 37 G C -1.401 173.604 174.900 0.176 0.000 1.681 37 G CA 0.106 45.230 45.100 0.041 0.000 1.094 37 G HN -0.413 7.801 8.290 -0.010 0.071 0.575 38 D N 2.095 122.508 120.400 0.022 0.000 2.273 38 D HA 0.013 4.633 4.640 -0.171 -0.083 0.247 38 D C -0.004 176.088 176.300 -0.347 0.000 1.313 38 D CA 0.730 54.645 54.000 -0.141 0.000 0.974 38 D CB 0.567 41.282 40.800 -0.143 0.000 1.157 38 D HN -0.267 8.100 8.370 -0.005 0.000 0.533 39 I N -1.368 118.775 120.570 -0.711 0.000 2.441 39 I HA 0.125 3.118 4.170 -1.962 0.000 0.295 39 I C -1.536 174.247 176.117 -0.556 0.000 0.994 39 I CA -0.755 59.774 61.300 -1.286 0.000 1.144 39 I CB 1.641 38.604 38.000 -1.729 0.000 1.314 39 I HN 0.120 8.002 8.210 -0.547 0.000 0.445 40 N N 6.773 125.241 118.700 -0.386 0.000 2.517 40 N HA 0.199 4.896 4.740 -0.072 0.000 0.285 40 N C -1.410 174.133 175.510 0.055 0.000 1.528 40 N CA -0.330 52.674 53.050 -0.077 0.000 0.892 40 N CB -0.145 38.342 38.487 -0.000 0.000 1.356 40 N HN 0.226 8.238 8.380 -0.613 0.000 0.495 41 T N -3.841 110.788 114.554 0.126 0.000 2.669 41 T HA 0.359 4.820 4.350 0.186 0.000 0.283 41 T C -1.822 173.090 174.700 0.353 0.000 1.019 41 T CA -1.323 60.946 62.100 0.282 0.000 1.039 41 T CB 2.470 71.599 68.868 0.435 0.000 1.374 41 T HN -0.255 8.010 8.240 0.042 0.000 0.523 42 E N -0.324 119.979 120.200 0.170 0.000 2.243 42 E HA 0.104 4.354 4.350 -0.167 0.000 0.260 42 E C -1.938 174.208 176.600 -0.757 0.000 0.985 42 E CA -0.835 55.461 56.400 -0.174 0.000 0.858 42 E CB 1.760 31.377 29.700 -0.139 0.000 1.210 42 E HN -0.048 8.411 8.360 0.165 0.000 0.411 43 R N 1.976 121.872 120.500 -1.007 0.000 2.391 43 R HA 0.264 3.706 4.340 -1.497 0.000 0.310 43 R C -1.867 174.147 176.300 -0.477 0.000 1.174 43 R CA -2.692 52.739 56.100 -1.114 0.000 1.118 43 R CB 0.017 29.628 30.300 -1.149 0.000 1.134 43 R HN 0.267 8.110 8.270 -0.712 0.000 0.524 44 P HA -0.076 4.389 4.420 -0.158 -0.141 0.267 44 P C -0.189 177.027 177.300 -0.140 0.000 1.195 44 P CA 0.222 63.215 63.100 -0.178 0.000 0.773 44 P CB 0.613 32.235 31.700 -0.131 0.000 0.837 45 G N -0.200 108.536 108.800 -0.108 0.000 2.748 45 G HA2 -0.092 3.929 3.960 -0.076 0.000 0.204 45 G HA3 -0.092 3.824 3.960 -0.073 0.000 0.204 45 G C 1.426 176.289 174.900 -0.062 0.000 1.095 45 G CA 0.803 45.856 45.100 -0.079 0.000 0.775 45 G HN 0.372 8.602 8.290 -0.101 0.000 0.531 46 M N 0.197 119.757 119.600 -0.067 0.000 2.077 46 M HA -0.041 4.416 4.480 -0.039 0.000 0.261 46 M C 1.145 177.406 176.300 -0.065 0.000 1.070 46 M CA 2.002 57.269 55.300 -0.056 0.000 1.125 46 M CB -0.418 32.148 32.600 -0.056 0.000 1.339 46 M HN -0.334 7.912 8.290 -0.074 0.000 0.409 47 L N -2.372 118.781 121.223 -0.117 0.000 2.115 47 L HA 0.089 4.360 4.340 -0.116 0.000 0.200 47 L C 1.523 178.309 176.870 -0.140 0.000 1.094 47 L CA 2.603 57.328 54.840 -0.192 0.000 0.769 47 L CB -0.211 41.612 42.059 -0.392 0.000 0.931 47 L HN -0.335 7.822 8.230 -0.121 0.000 0.455 48 D N -6.433 113.873 120.400 -0.156 0.000 2.830 48 D HA -0.362 4.291 4.640 -0.066 -0.053 0.209 48 D C 1.175 177.472 176.300 -0.005 0.000 1.315 48 D CA 2.751 56.717 54.000 -0.057 0.000 1.965 48 D CB -1.875 38.932 40.800 0.011 0.000 1.343 48 D HN 0.323 8.570 8.370 -0.206 0.000 0.542 49 F N -1.955 117.999 119.950 0.006 0.000 2.206 49 F HA 0.020 4.561 4.527 0.023 0.000 0.298 49 F C 0.399 176.200 175.800 0.002 0.000 1.090 49 F CA 2.663 60.671 58.000 0.012 0.000 1.323 49 F CB 0.076 39.083 39.000 0.012 0.000 1.028 49 F HN -0.731 7.484 8.300 0.018 0.096 0.492 50 K N -0.830 119.120 120.400 -0.750 0.000 2.410 50 K HA 0.028 4.224 4.320 -0.208 0.000 0.200 50 K C -0.435 175.995 176.600 -0.284 0.000 1.023 50 K CA 0.044 56.017 56.287 -0.524 0.000 1.149 50 K CB -0.015 31.986 32.500 -0.833 0.000 0.859 50 K HN -0.102 7.436 8.250 -1.168 0.011 0.514 51 G N -2.312 106.365 108.800 -0.204 0.000 2.535 51 G HA2 0.215 4.116 3.960 -0.098 0.000 0.200 51 G HA3 0.215 4.097 3.960 -0.129 0.000 0.200 51 G C 0.041 174.933 174.900 -0.014 0.000 1.388 51 G CA 0.340 45.373 45.100 -0.111 0.000 0.720 51 G HN -0.368 7.629 8.290 -0.207 0.169 0.598 52 K N 1.657 122.057 120.400 0.001 0.000 2.031 52 K HA -0.287 4.104 4.320 0.118 0.000 0.205 52 K C 1.961 178.681 176.600 0.199 0.000 1.049 52 K CA 2.953 59.297 56.287 0.095 0.000 0.939 52 K CB 0.173 32.702 32.500 0.049 0.000 0.717 52 K HN -0.363 7.760 8.250 -0.029 0.110 0.438 53 A N -0.709 122.198 122.820 0.146 0.000 1.870 53 A HA -0.401 4.022 4.320 0.172 0.000 0.219 53 A C 1.460 179.144 177.584 0.167 0.000 1.224 53 A CA 3.496 55.631 52.037 0.162 0.000 0.650 53 A CB -0.896 18.203 19.000 0.164 0.000 0.836 53 A HN 0.309 8.524 8.150 0.109 0.000 0.454 54 K N -5.032 115.417 120.400 0.081 0.000 2.519 54 K HA -0.296 4.056 4.320 0.053 0.000 0.196 54 K C 0.834 177.571 176.600 0.228 0.000 1.041 54 K CA 1.958 58.226 56.287 -0.031 0.000 0.954 54 K CB -0.750 31.433 32.500 -0.528 0.000 0.774 54 K HN -0.108 8.165 8.250 0.037 0.000 0.480 55 W N 0.723 122.106 121.300 0.139 0.000 2.644 55 W HA -0.071 4.867 4.660 0.463 0.000 0.279 55 W C 0.864 177.507 176.519 0.208 0.000 1.164 55 W CA 3.158 60.654 57.345 0.253 0.000 1.457 55 W CB 1.736 31.275 29.460 0.132 0.000 1.087 55 W HN -0.031 8.180 8.180 0.404 0.211 0.573 56 D N 0.532 121.184 120.400 0.420 0.000 2.084 56 D HA -0.447 4.334 4.640 0.234 0.000 0.194 56 D C 2.325 178.714 176.300 0.148 0.000 0.990 56 D CA 4.353 58.508 54.000 0.259 0.000 0.826 56 D CB -0.245 40.715 40.800 0.267 0.000 0.971 56 D HN 0.477 9.027 8.370 0.476 0.105 0.453 57 A N -2.044 120.895 122.820 0.198 0.000 2.042 57 A HA -0.238 4.182 4.320 0.167 0.000 0.222 57 A C 0.821 178.525 177.584 0.200 0.000 1.167 57 A CA 2.562 54.716 52.037 0.195 0.000 0.649 57 A CB -0.364 18.770 19.000 0.224 0.000 0.809 57 A HN 0.456 8.633 8.150 0.226 0.109 0.457 58 W N -1.809 119.455 121.300 -0.060 0.000 2.640 58 W HA -0.021 4.540 4.660 -0.166 0.000 0.271 58 W C 1.348 177.695 176.519 -0.286 0.000 1.218 58 W CA -0.455 56.779 57.345 -0.185 0.000 1.382 58 W CB 1.127 30.466 29.460 -0.202 0.000 1.067 58 W HN -0.497 7.631 8.180 0.244 0.199 0.590 59 N N 2.120 120.609 118.700 -0.353 0.000 2.061 59 N HA -0.402 3.934 4.740 -0.675 0.000 0.193 59 N C 2.182 177.578 175.510 -0.190 0.000 1.030 59 N CA 3.565 56.334 53.050 -0.467 0.000 0.856 59 N CB -0.341 37.898 38.487 -0.414 0.000 1.023 59 N HN 0.393 8.408 8.380 -0.298 0.186 0.424 60 E N -1.101 119.059 120.200 -0.067 0.000 2.333 60 E HA -0.250 4.096 4.350 -0.007 0.000 0.200 60 E C 0.772 177.365 176.600 -0.011 0.000 1.010 60 E CA 2.215 58.613 56.400 -0.004 0.000 0.841 60 E CB 0.059 29.791 29.700 0.053 0.000 0.757 60 E HN 0.193 8.414 8.360 -0.049 0.109 0.508 61 L N -4.796 116.416 121.223 -0.018 0.000 3.184 61 L HA 0.444 4.761 4.340 -0.038 0.000 0.283 61 L C 0.764 177.611 176.870 -0.039 0.000 1.218 61 L CA -1.076 53.753 54.840 -0.019 0.000 1.028 61 L CB 0.469 42.514 42.059 -0.025 0.000 1.400 61 L HN -0.127 7.828 8.230 -0.028 0.258 0.591 62 K N 2.796 123.113 120.400 -0.138 0.000 2.362 62 K HA -0.257 3.887 4.320 -0.293 0.000 0.202 62 K C 0.484 177.002 176.600 -0.135 0.000 1.045 62 K CA 2.650 58.803 56.287 -0.223 0.000 0.936 62 K CB -0.144 32.181 32.500 -0.292 0.000 0.747 62 K HN 0.021 7.985 8.250 -0.152 0.195 0.467 63 G N -3.648 105.098 108.800 -0.089 0.000 4.379 63 G HA2 0.286 4.203 3.960 -0.071 0.000 0.290 63 G HA3 0.286 4.209 3.960 -0.062 0.000 0.290 63 G C -1.111 173.755 174.900 -0.056 0.000 1.065 63 G CA -0.536 44.523 45.100 -0.069 0.000 0.833 63 G HN -0.057 8.141 8.290 -0.077 0.046 0.512 64 T N 2.650 117.169 114.554 -0.059 0.000 2.902 64 T HA 0.165 4.483 4.350 -0.054 0.000 0.280 64 T C -0.795 173.858 174.700 -0.078 0.000 0.992 64 T CA -0.728 61.332 62.100 -0.066 0.000 1.015 64 T CB 1.244 70.058 68.868 -0.090 0.000 1.044 64 T HN -0.196 7.853 8.240 -0.058 0.156 0.520 65 S N 1.948 117.600 115.700 -0.080 0.000 2.430 65 S HA 0.187 4.606 4.470 -0.085 0.000 0.289 65 S C 0.974 175.492 174.600 -0.137 0.000 1.143 65 S CA -0.372 57.775 58.200 -0.090 0.000 1.067 65 S CB 0.853 64.015 63.200 -0.063 0.000 0.964 65 S HN 0.126 8.395 8.310 -0.068 0.000 0.485 66 K N 7.594 127.896 120.400 -0.164 0.000 2.097 66 K HA -0.455 3.828 4.320 -0.304 -0.145 0.214 66 K C 2.237 178.661 176.600 -0.293 0.000 1.052 66 K CA 4.056 60.186 56.287 -0.262 0.000 0.932 66 K CB -0.430 31.924 32.500 -0.243 0.000 0.716 66 K HN 0.707 8.878 8.250 -0.132 0.000 0.455 67 E N -1.508 118.575 120.200 -0.194 0.000 2.033 67 E HA -0.337 3.908 4.350 -0.175 0.000 0.199 67 E C 3.086 179.630 176.600 -0.094 0.000 1.011 67 E CA 3.511 59.826 56.400 -0.142 0.000 0.815 67 E CB -0.329 29.323 29.700 -0.080 0.000 0.755 67 E HN 0.101 8.368 8.360 -0.158 -0.002 0.451 68 D N 0.165 120.530 120.400 -0.058 0.000 2.117 68 D HA -0.305 4.356 4.640 0.036 0.000 0.197 68 D C 1.842 178.172 176.300 0.049 0.000 0.987 68 D CA 3.628 57.633 54.000 0.009 0.000 0.829 68 D CB -0.220 40.588 40.800 0.013 0.000 0.961 68 D HN 0.152 8.483 8.370 -0.064 0.000 0.460 69 A N -0.145 122.639 122.820 -0.059 0.000 1.917 69 A HA -0.358 3.964 4.320 0.003 0.000 0.219 69 A C 2.238 179.872 177.584 0.085 0.000 1.182 69 A CA 3.126 55.116 52.037 -0.078 0.000 0.633 69 A CB -0.594 18.210 19.000 -0.328 0.000 0.819 69 A HN 0.050 8.115 8.150 -0.118 0.014 0.448 70 M N -1.309 118.210 119.600 -0.135 0.000 2.066 70 M HA -0.590 3.950 4.480 0.101 0.000 0.259 70 M C 2.191 178.664 176.300 0.288 0.000 1.074 70 M CA 4.620 59.900 55.300 -0.033 0.000 1.114 70 M CB -0.210 32.251 32.600 -0.231 0.000 1.306 70 M HN 0.016 8.057 8.290 -0.241 0.104 0.411 71 K N -0.840 119.668 120.400 0.180 0.000 2.015 71 K HA -0.386 4.040 4.320 0.178 0.000 0.220 71 K C 2.377 179.123 176.600 0.243 0.000 1.055 71 K CA 3.396 59.795 56.287 0.187 0.000 0.951 71 K CB -0.879 31.696 32.500 0.126 0.000 0.725 71 K HN -0.386 7.920 8.250 0.093 0.000 0.449 72 A N -2.045 120.957 122.820 0.303 0.000 1.969 72 A HA -0.157 4.286 4.320 0.204 0.000 0.218 72 A C 2.113 179.970 177.584 0.455 0.000 1.169 72 A CA 2.585 54.830 52.037 0.347 0.000 0.635 72 A CB -0.775 18.512 19.000 0.478 0.000 0.810 72 A HN -0.018 8.309 8.150 0.294 0.000 0.445 73 Y N 0.733 121.299 120.300 0.443 0.000 2.089 73 Y HA -0.443 4.435 4.550 0.547 0.000 0.282 73 Y C 1.856 177.952 175.900 0.327 0.000 1.139 73 Y CA 4.037 62.418 58.100 0.468 0.000 1.123 73 Y CB -0.004 38.793 38.460 0.562 0.000 0.980 73 Y HN 0.042 8.497 8.280 0.647 0.213 0.493 74 I N -0.136 120.645 120.570 0.351 0.000 2.099 74 I HA -0.681 3.501 4.170 0.020 0.000 0.239 74 I C 2.142 178.274 176.117 0.025 0.000 1.066 74 I CA 4.768 66.156 61.300 0.145 0.000 1.324 74 I CB -0.356 37.792 38.000 0.246 0.000 1.037 74 I HN 0.543 9.010 8.210 0.606 0.107 0.401 75 D N -0.808 119.632 120.400 0.065 0.000 2.182 75 D HA -0.350 4.287 4.640 -0.005 0.000 0.201 75 D C 2.251 178.505 176.300 -0.077 0.000 0.986 75 D CA 4.009 58.008 54.000 -0.002 0.000 0.847 75 D CB -0.571 40.239 40.800 0.017 0.000 0.942 75 D HN 0.135 8.585 8.370 0.132 0.000 0.467 76 K N 0.422 120.761 120.400 -0.103 0.000 2.031 76 K HA -0.251 3.920 4.320 -0.250 0.000 0.205 76 K C 1.783 178.290 176.600 -0.154 0.000 1.049 76 K CA 2.650 58.818 56.287 -0.200 0.000 0.939 76 K CB -0.422 31.951 32.500 -0.210 0.000 0.717 76 K HN -0.283 7.735 8.250 -0.017 0.223 0.438 77 V N 0.578 120.365 119.914 -0.210 0.000 2.231 77 V HA -0.686 3.328 4.120 -0.177 0.000 0.250 77 V C 1.975 178.015 176.094 -0.089 0.000 1.058 77 V CA 4.894 67.079 62.300 -0.192 0.000 1.022 77 V CB -0.343 31.325 31.823 -0.258 0.000 0.640 77 V HN 0.346 8.207 8.190 -0.263 0.171 0.445 78 E N -1.356 118.801 120.200 -0.072 0.000 2.049 78 E HA -0.411 3.920 4.350 -0.031 0.000 0.198 78 E C 2.483 179.055 176.600 -0.046 0.000 1.007 78 E CA 3.041 59.415 56.400 -0.043 0.000 0.809 78 E CB -0.833 28.849 29.700 -0.030 0.000 0.749 78 E HN 0.272 8.587 8.360 -0.076 0.000 0.450 79 E N -0.678 119.481 120.200 -0.068 0.000 2.058 79 E HA -0.324 3.983 4.350 -0.073 0.000 0.194 79 E C 2.686 179.259 176.600 -0.045 0.000 0.997 79 E CA 2.688 59.043 56.400 -0.075 0.000 0.801 79 E CB -0.315 29.316 29.700 -0.115 0.000 0.746 79 E HN -0.008 8.122 8.360 -0.084 0.179 0.450 80 L N -0.628 120.593 121.223 -0.003 0.000 1.997 80 L HA -0.498 3.972 4.340 0.217 0.000 0.216 80 L C 2.121 179.084 176.870 0.156 0.000 1.074 80 L CA 3.513 58.439 54.840 0.144 0.000 0.763 80 L CB -0.531 41.591 42.059 0.105 0.000 0.890 80 L HN 0.634 8.730 8.230 -0.038 0.111 0.434 81 K N -0.928 119.510 120.400 0.064 0.000 2.015 81 K HA -0.488 3.883 4.320 0.085 0.000 0.216 81 K C 2.332 178.939 176.600 0.012 0.000 1.052 81 K CA 3.507 59.822 56.287 0.048 0.000 0.937 81 K CB -0.183 32.322 32.500 0.009 0.000 0.719 81 K HN 0.169 8.433 8.250 0.023 0.000 0.446 82 K N -2.516 117.866 120.400 -0.030 0.000 2.034 82 K HA -0.374 3.916 4.320 -0.050 0.000 0.214 82 K C 2.593 179.119 176.600 -0.123 0.000 1.051 82 K CA 2.819 59.066 56.287 -0.066 0.000 0.931 82 K CB -0.136 32.319 32.500 -0.075 0.000 0.715 82 K HN -0.509 7.725 8.250 -0.027 0.000 0.446 83 K N -2.891 117.388 120.400 -0.201 0.000 2.009 83 K HA -0.274 3.817 4.320 -0.382 0.000 0.210 83 K C 1.972 178.190 176.600 -0.636 0.000 1.049 83 K CA 2.666 58.663 56.287 -0.484 0.000 0.929 83 K CB 0.136 32.208 32.500 -0.713 0.000 0.714 83 K HN -0.306 7.853 8.250 -0.145 0.004 0.440 84 Y N -2.499 117.786 120.300 -0.025 0.000 2.304 84 Y HA -0.089 4.452 4.550 -0.016 0.000 0.265 84 Y C 0.501 176.391 175.900 -0.017 0.000 1.074 84 Y CA 1.136 59.225 58.100 -0.018 0.000 1.102 84 Y CB 0.993 39.443 38.460 -0.017 0.000 1.037 84 Y HN 0.105 8.300 8.280 -0.143 0.000 0.484 85 G N -2.627 106.252 108.800 0.133 0.000 2.594 85 G HA2 -0.227 3.858 3.960 0.032 0.000 0.422 85 G HA3 -0.227 3.752 3.960 0.033 0.000 0.422 85 G C -1.942 172.991 174.900 0.055 0.000 1.190 85 G CA -0.448 44.684 45.100 0.054 0.000 1.234 85 G HN -0.302 8.118 8.290 0.217 0.000 0.584 86 I N 0.000 120.597 120.570 0.045 0.000 2.984 86 I HA 0.000 4.189 4.170 0.031 0.000 0.288 86 I CA 0.000 61.317 61.300 0.029 0.000 1.566 86 I CB 0.000 38.018 38.000 0.030 0.000 1.214 86 I HN 0.000 8.236 8.210 0.043 0.000 0.494