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 1n91_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDGVMSAVTV NDDGLVLRLY IQPKASRDSI VGLHGDEVKV AITAPPVDGQ DATA SEQUENCE ANSHLVKFLG KQFRVAKSQV VIEKGELGRH KQIKIINPQQ IPPEVAALIN DATA SEQUENCE LEHHHHHH 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 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 D N 1.280 121.684 120.400 0.008 0.000 3.351 2 D HA 0.169 4.811 4.640 0.004 0.000 0.189 2 D C 0.630 176.934 176.300 0.007 0.000 1.205 2 D CA -0.104 53.898 54.000 0.005 0.000 1.458 2 D CB 0.933 41.732 40.800 -0.001 0.000 1.026 2 D HN -0.162 8.214 8.370 0.010 0.000 0.166 3 G N 1.099 109.900 108.800 0.002 0.000 3.405 3 G HA2 0.115 4.075 3.960 -0.001 0.000 0.318 3 G HA3 0.115 4.071 3.960 -0.006 0.000 0.318 3 G C -0.707 174.190 174.900 -0.005 0.000 1.597 3 G CA 0.301 45.400 45.100 -0.003 0.000 1.022 3 G HN 0.018 8.308 8.290 -0.000 0.000 0.506 4 V N 0.703 120.616 119.914 -0.001 0.000 3.273 4 V HA 0.184 4.299 4.120 -0.008 0.000 0.208 4 V C 0.256 176.348 176.094 -0.004 0.000 1.464 4 V CA -0.524 61.774 62.300 -0.003 0.000 1.270 4 V CB 1.190 33.014 31.823 0.002 0.000 1.161 4 V HN 0.081 8.273 8.190 0.004 0.000 0.512 5 M N 1.628 121.231 119.600 0.005 0.000 4.000 5 M HA -0.354 4.137 4.480 0.018 0.000 0.157 5 M C -1.199 175.104 176.300 0.006 0.000 1.525 5 M CA 0.744 56.045 55.300 0.002 0.000 1.083 5 M CB -0.719 31.866 32.600 -0.025 0.000 1.343 5 M HN -0.019 8.280 8.290 0.015 0.000 0.245 6 S N 2.384 118.098 115.700 0.024 0.000 2.874 6 S HA 0.380 4.860 4.470 0.017 0.000 0.318 6 S C -1.576 173.048 174.600 0.040 0.000 1.109 6 S CA -1.533 56.682 58.200 0.026 0.000 0.878 6 S CB 2.732 65.947 63.200 0.025 0.000 1.307 6 S HN -0.376 7.957 8.310 0.037 0.000 0.592 7 A N -4.537 118.309 122.820 0.044 0.000 2.461 7 A HA -0.038 4.448 4.320 0.067 -0.126 0.219 7 A C -2.673 174.943 177.584 0.052 0.000 2.851 7 A CA 0.370 52.441 52.037 0.057 0.000 1.576 7 A CB 0.880 19.918 19.000 0.063 0.000 0.197 7 A HN 0.533 8.705 8.150 0.036 0.000 0.539 8 V N -3.064 116.875 119.914 0.042 0.000 3.147 8 V HA 0.781 5.075 4.120 0.036 -0.153 0.299 8 V C -1.937 174.176 176.094 0.031 0.000 1.302 8 V CA -0.778 61.546 62.300 0.040 0.000 1.015 8 V CB 3.646 35.503 31.823 0.057 0.000 1.086 8 V HN -0.540 7.671 8.190 0.036 0.000 0.437 9 T N 8.741 123.311 114.554 0.028 0.000 2.916 9 T HA 0.366 4.729 4.350 0.022 0.000 0.298 9 T C -1.936 172.779 174.700 0.025 0.000 1.031 9 T CA -0.679 61.434 62.100 0.022 0.000 0.993 9 T CB 2.446 71.323 68.868 0.016 0.000 1.045 9 T HN -0.260 7.996 8.240 0.027 0.000 0.454 10 V N 3.712 123.641 119.914 0.025 0.000 2.288 10 V HA 0.425 4.706 4.120 0.032 -0.142 0.266 10 V C -0.926 175.181 176.094 0.021 0.000 1.048 10 V CA -2.033 60.284 62.300 0.028 0.000 0.842 10 V CB -0.397 31.445 31.823 0.032 0.000 1.064 10 V HN 0.275 8.479 8.190 0.022 0.000 0.472 11 N N 7.896 126.608 118.700 0.019 0.000 2.383 11 N HA 0.014 4.762 4.740 0.013 0.000 0.288 11 N C -0.289 175.230 175.510 0.016 0.000 1.320 11 N CA 0.066 53.125 53.050 0.015 0.000 0.941 11 N CB 0.784 39.278 38.487 0.011 0.000 1.078 11 N HN -0.217 8.175 8.380 0.020 0.000 0.509 12 D N -2.471 117.937 120.400 0.014 0.000 2.395 12 D HA 0.219 4.869 4.640 0.016 0.000 0.213 12 D C -0.679 175.629 176.300 0.014 0.000 1.110 12 D CA 0.740 54.749 54.000 0.014 0.000 0.835 12 D CB 0.286 41.093 40.800 0.012 0.000 0.965 12 D HN -0.029 8.348 8.370 0.012 0.000 0.505 13 D N -2.058 118.351 120.400 0.014 0.000 2.469 13 D HA 0.074 4.722 4.640 0.014 0.000 0.240 13 D C -0.195 176.116 176.300 0.018 0.000 1.087 13 D CA 0.002 54.011 54.000 0.014 0.000 0.876 13 D CB 1.530 42.336 40.800 0.009 0.000 1.160 13 D HN -0.050 8.252 8.370 0.014 0.077 0.497 14 G N -3.129 105.683 108.800 0.020 0.000 2.609 14 G HA2 0.150 4.132 3.960 0.037 0.000 0.082 14 G HA3 0.150 4.364 3.960 0.025 -0.239 0.082 14 G C -2.866 172.053 174.900 0.032 0.000 1.075 14 G CA 0.161 45.278 45.100 0.029 0.000 1.172 14 G HN -0.722 7.579 8.290 0.019 0.000 0.532 15 L N -4.839 116.400 121.223 0.028 0.000 2.465 15 L HA 0.917 5.468 4.340 0.028 -0.194 0.257 15 L C -2.308 174.562 176.870 -0.000 0.000 0.988 15 L CA -0.884 53.974 54.840 0.029 0.000 0.827 15 L CB 3.986 46.085 42.059 0.066 0.000 1.397 15 L HN -0.109 8.132 8.230 0.019 0.000 0.410 16 V N 0.299 120.215 119.914 0.004 0.000 2.483 16 V HA 0.715 4.989 4.120 -0.029 -0.171 0.295 16 V C -1.388 174.703 176.094 -0.005 0.000 1.035 16 V CA -1.297 60.997 62.300 -0.010 0.000 0.896 16 V CB 2.144 33.968 31.823 0.001 0.000 0.986 16 V HN 0.726 8.817 8.190 0.017 0.109 0.447 17 L N 6.736 127.944 121.223 -0.026 0.000 2.324 17 L HA 0.397 4.750 4.340 0.022 0.000 0.274 17 L C -2.099 174.780 176.870 0.016 0.000 1.012 17 L CA -1.301 53.534 54.840 -0.008 0.000 0.859 17 L CB 0.583 42.604 42.059 -0.062 0.000 1.224 17 L HN 1.180 9.265 8.230 -0.044 0.119 0.429 18 R N 5.328 125.852 120.500 0.041 0.000 2.246 18 R HA 0.902 5.590 4.340 0.056 -0.315 0.332 18 R C -1.108 175.243 176.300 0.086 0.000 0.974 18 R CA -1.161 54.975 56.100 0.059 0.000 0.837 18 R CB 0.959 31.292 30.300 0.056 0.000 1.145 18 R HN 0.870 9.066 8.270 0.045 0.100 0.467 19 L N -0.332 120.950 121.223 0.099 0.000 2.357 19 L HA 0.421 4.882 4.340 0.143 -0.035 0.244 19 L C -2.949 174.022 176.870 0.169 0.000 1.115 19 L CA -1.435 53.482 54.840 0.128 0.000 0.919 19 L CB 2.829 44.948 42.059 0.101 0.000 1.532 19 L HN 0.041 8.321 8.230 0.084 0.000 0.416 20 Y N 0.169 120.482 120.300 0.022 0.000 2.402 20 Y HA 0.272 4.913 4.550 -0.024 -0.105 0.332 20 Y C -1.086 174.787 175.900 -0.045 0.000 0.960 20 Y CA -1.848 56.243 58.100 -0.016 0.000 1.228 20 Y CB 1.040 39.491 38.460 -0.015 0.000 1.120 20 Y HN 0.535 8.848 8.280 0.235 0.108 0.491 21 I N 7.418 127.736 120.570 -0.420 0.000 2.588 21 I HA -0.085 4.069 4.170 -0.201 -0.105 0.283 21 I C -0.833 175.009 176.117 -0.458 0.000 1.119 21 I CA -0.082 61.013 61.300 -0.343 0.000 1.419 21 I CB -0.215 37.619 38.000 -0.276 0.000 1.394 21 I HN 0.774 8.642 8.210 -0.434 0.082 0.562 22 Q N 6.204 125.862 119.800 -0.236 0.000 2.607 22 Q HA 0.452 4.661 4.340 -0.218 0.000 0.247 22 Q C -2.293 173.633 176.000 -0.124 0.000 1.033 22 Q CA -3.605 52.101 55.803 -0.160 0.000 0.769 22 Q CB 2.008 30.727 28.738 -0.032 0.000 1.169 22 Q HN 0.278 8.445 8.270 -0.172 0.000 0.508 23 P HA 0.241 4.803 4.420 -0.107 -0.206 0.274 23 P C -0.407 176.847 177.300 -0.077 0.000 1.246 23 P CA -0.640 62.394 63.100 -0.110 0.000 0.795 23 P CB 0.779 32.405 31.700 -0.123 0.000 1.006 24 K N -4.079 116.282 120.400 -0.066 0.000 3.181 24 K HA -0.433 3.862 4.320 -0.043 0.000 0.269 24 K C -0.702 175.878 176.600 -0.033 0.000 1.097 24 K CA 1.132 57.391 56.287 -0.046 0.000 0.783 24 K CB -2.645 29.829 32.500 -0.043 0.000 1.267 24 K HN 0.024 8.230 8.250 -0.074 0.000 0.484 25 A N -1.229 121.572 122.820 -0.031 0.000 1.922 25 A HA -0.025 4.285 4.320 -0.016 0.000 0.216 25 A C -0.125 177.452 177.584 -0.011 0.000 1.370 25 A CA 2.003 54.027 52.037 -0.020 0.000 0.627 25 A CB 1.080 20.065 19.000 -0.025 0.000 1.060 25 A HN -0.260 7.867 8.150 -0.038 0.000 0.487 26 S N -6.583 109.112 115.700 -0.008 0.000 2.709 26 S HA -0.121 4.351 4.470 0.002 0.000 0.121 26 S C -1.579 173.027 174.600 0.010 0.000 0.686 26 S CA 0.537 58.738 58.200 0.002 0.000 1.635 26 S CB 0.009 63.212 63.200 0.004 0.000 0.964 26 S HN 0.164 8.467 8.310 -0.012 0.000 0.538 27 R N -1.341 119.162 120.500 0.005 0.000 2.725 27 R HA 0.213 4.567 4.340 0.025 0.000 0.254 27 R C -2.922 173.371 176.300 -0.011 0.000 1.076 27 R CA -1.115 54.993 56.100 0.013 0.000 0.940 27 R CB 1.725 32.039 30.300 0.023 0.000 1.260 27 R HN -0.871 7.396 8.270 -0.005 0.000 0.466 28 D N 3.354 123.738 120.400 -0.025 0.000 2.422 28 D HA 0.038 4.792 4.640 -0.194 -0.231 0.263 28 D C -0.749 175.516 176.300 -0.058 0.000 1.334 28 D CA 0.725 54.642 54.000 -0.138 0.000 1.105 28 D CB -0.870 39.778 40.800 -0.252 0.000 1.107 28 D HN 0.260 8.635 8.370 0.007 0.000 0.522 29 S N 1.894 117.568 115.700 -0.044 0.000 2.557 29 S HA 0.362 4.879 4.470 0.079 0.000 0.291 29 S C -1.169 173.442 174.600 0.018 0.000 1.116 29 S CA -1.413 56.802 58.200 0.024 0.000 0.992 29 S CB 3.340 66.559 63.200 0.032 0.000 1.028 29 S HN 0.021 8.276 8.310 -0.067 0.015 0.484 30 I N 4.033 124.642 120.570 0.065 0.000 2.243 30 I HA 0.101 4.299 4.170 0.046 0.000 0.297 30 I C -0.524 175.630 176.117 0.063 0.000 1.161 30 I CA -0.247 61.094 61.300 0.069 0.000 1.298 30 I CB -1.866 36.202 38.000 0.114 0.000 1.475 30 I HN 0.501 8.773 8.210 0.104 0.000 0.561 31 V N 4.535 124.478 119.914 0.049 0.000 3.214 31 V HA 0.200 4.349 4.120 0.049 0.000 0.330 31 V C 0.248 176.372 176.094 0.051 0.000 1.403 31 V CA -0.533 61.794 62.300 0.046 0.000 1.143 31 V CB -0.496 31.348 31.823 0.035 0.000 1.098 31 V HN -0.094 8.120 8.190 0.039 0.000 0.463 32 G N 0.858 109.696 108.800 0.062 0.000 4.867 32 G HA2 0.163 4.162 3.960 0.065 0.000 0.258 32 G HA3 0.163 4.164 3.960 0.068 0.000 0.258 32 G C -1.543 173.414 174.900 0.096 0.000 0.999 32 G CA -0.148 44.994 45.100 0.071 0.000 0.797 32 G HN -0.537 7.727 8.290 0.066 0.066 0.505 33 L N 0.819 122.098 121.223 0.094 0.000 2.418 33 L HA -0.163 4.246 4.340 0.115 0.000 0.274 33 L C -0.789 176.159 176.870 0.131 0.000 1.135 33 L CA 0.052 54.954 54.840 0.105 0.000 0.870 33 L CB -0.206 41.901 42.059 0.080 0.000 1.154 33 L HN -0.329 7.949 8.230 0.080 0.000 0.462 34 H N 6.197 125.285 119.070 0.031 0.000 2.525 34 H HA 0.204 4.769 4.556 0.015 0.000 0.340 34 H C -0.125 175.214 175.328 0.017 0.000 1.168 34 H CA -0.717 55.342 56.048 0.018 0.000 1.247 34 H CB 3.599 33.366 29.762 0.009 0.000 1.568 34 H HN 0.040 8.347 8.280 0.202 0.094 0.536 35 G N 2.277 110.574 108.800 -0.839 0.000 2.509 35 G HA2 -0.146 3.659 3.960 -0.258 0.000 0.218 35 G HA3 -0.146 3.504 3.960 -0.517 0.000 0.218 35 G C -0.810 173.887 174.900 -0.338 0.000 1.124 35 G CA 1.266 46.065 45.100 -0.501 0.000 0.776 35 G HN 0.575 7.969 8.290 -1.493 0.000 0.547 36 D N -2.114 118.106 120.400 -0.300 0.000 2.479 36 D HA 0.186 4.830 4.640 0.008 0.000 0.221 36 D C -1.021 175.400 176.300 0.203 0.000 1.104 36 D CA 0.716 54.770 54.000 0.090 0.000 0.849 36 D CB 2.013 42.949 40.800 0.226 0.000 1.072 36 D HN -0.144 7.712 8.370 -0.778 0.048 0.502 37 E N -3.248 117.141 120.200 0.316 0.000 2.440 37 E HA 0.351 4.786 4.350 0.142 0.000 0.263 37 E C -1.732 174.971 176.600 0.172 0.000 0.938 37 E CA -2.362 54.158 56.400 0.200 0.000 0.831 37 E CB 3.684 33.468 29.700 0.140 0.000 1.456 37 E HN -0.555 7.962 8.360 0.435 0.105 0.427 38 V N 0.217 120.218 119.914 0.145 0.000 2.612 38 V HA 0.113 4.313 4.120 0.134 0.000 0.301 38 V C -2.184 173.997 176.094 0.145 0.000 1.059 38 V CA -0.946 61.435 62.300 0.135 0.000 0.886 38 V CB 2.914 34.807 31.823 0.118 0.000 1.007 38 V HN 0.271 8.545 8.190 0.140 0.000 0.426 39 K N 7.893 128.373 120.400 0.133 0.000 2.483 39 K HA 0.504 5.115 4.320 0.198 -0.172 0.256 39 K C -2.438 174.217 176.600 0.092 0.000 0.961 39 K CA -1.450 54.924 56.287 0.145 0.000 0.873 39 K CB 2.656 35.238 32.500 0.137 0.000 1.107 39 K HN 0.054 8.285 8.250 0.122 0.093 0.432 40 V N 4.661 124.608 119.914 0.053 0.000 2.581 40 V HA 0.164 4.290 4.120 0.010 0.000 0.303 40 V C -2.879 173.184 176.094 -0.052 0.000 1.041 40 V CA -2.679 59.616 62.300 -0.009 0.000 0.907 40 V CB 4.120 35.912 31.823 -0.052 0.000 0.994 40 V HN -0.165 8.059 8.190 0.057 0.000 0.442 41 A N 8.596 131.378 122.820 -0.062 0.000 2.273 41 A HA 0.584 5.058 4.320 -0.072 -0.197 0.320 41 A C -1.895 175.623 177.584 -0.110 0.000 1.358 41 A CA -2.110 49.886 52.037 -0.069 0.000 0.910 41 A CB 0.860 19.842 19.000 -0.030 0.000 1.159 41 A HN 0.323 8.443 8.150 -0.050 0.000 0.526 42 I N 4.416 124.909 120.570 -0.129 0.000 2.499 42 I HA 0.039 4.220 4.170 -0.157 -0.104 0.296 42 I C -0.491 175.591 176.117 -0.059 0.000 0.992 42 I CA -1.320 59.907 61.300 -0.122 0.000 1.297 42 I CB 3.113 41.034 38.000 -0.131 0.000 1.410 42 I HN 0.438 8.477 8.210 -0.128 0.095 0.507 43 T N 8.625 123.178 114.554 -0.002 0.000 3.284 43 T HA 0.023 4.360 4.350 -0.022 0.000 0.249 43 T C -1.048 173.636 174.700 -0.026 0.000 0.944 43 T CA -1.413 60.689 62.100 0.004 0.000 0.919 43 T CB -0.438 68.453 68.868 0.037 0.000 1.089 43 T HN -0.027 8.528 8.240 0.033 -0.296 0.576 44 A N 1.850 124.610 122.820 -0.100 0.000 2.312 44 A HA 0.314 4.445 4.320 -0.315 0.000 0.326 44 A C -2.048 175.439 177.584 -0.162 0.000 1.172 44 A CA -2.419 49.472 52.037 -0.243 0.000 0.821 44 A CB -0.070 18.711 19.000 -0.365 0.000 1.166 44 A HN -0.372 7.626 8.150 -0.081 0.104 0.493 45 P HA -0.010 4.360 4.420 -0.083 0.000 0.273 45 P C -1.697 175.544 177.300 -0.099 0.000 1.252 45 P CA -1.292 61.745 63.100 -0.105 0.000 0.809 45 P CB -0.938 30.705 31.700 -0.095 0.000 1.017 46 P HA -0.026 4.346 4.420 -0.080 0.000 0.245 46 P C -1.207 176.052 177.300 -0.068 0.000 1.212 46 P CA 0.124 63.181 63.100 -0.071 0.000 0.774 46 P CB 0.178 31.845 31.700 -0.054 0.000 0.999 47 V N 1.327 121.198 119.914 -0.072 0.000 2.532 47 V HA 0.081 4.169 4.120 -0.052 0.000 0.295 47 V C -0.077 175.974 176.094 -0.070 0.000 1.041 47 V CA -2.034 60.228 62.300 -0.062 0.000 0.926 47 V CB 2.171 33.962 31.823 -0.053 0.000 0.992 47 V HN -0.613 7.435 8.190 -0.080 0.094 0.457 48 D N 8.886 129.252 120.400 -0.055 0.000 2.077 48 D HA -0.294 4.309 4.640 -0.061 0.000 0.193 48 D C 2.073 178.344 176.300 -0.049 0.000 0.989 48 D CA 4.158 58.127 54.000 -0.052 0.000 0.831 48 D CB -0.362 40.417 40.800 -0.035 0.000 0.979 48 D HN 0.436 8.778 8.370 -0.046 0.000 0.449 49 G N -0.563 108.215 108.800 -0.037 0.000 2.656 49 G HA2 -0.339 3.610 3.960 -0.018 0.000 0.223 49 G HA3 -0.339 3.605 3.960 -0.027 0.000 0.223 49 G C 1.948 176.823 174.900 -0.041 0.000 1.130 49 G CA 2.397 47.480 45.100 -0.029 0.000 0.758 49 G HN 0.348 8.618 8.290 -0.034 0.000 0.608 50 Q N 1.111 120.867 119.800 -0.075 0.000 2.123 50 Q HA -0.142 4.137 4.340 -0.101 0.000 0.196 50 Q C 2.170 178.048 176.000 -0.203 0.000 0.958 50 Q CA 2.164 57.888 55.803 -0.133 0.000 0.841 50 Q CB -0.705 27.939 28.738 -0.157 0.000 0.915 50 Q HN -0.534 7.678 8.270 -0.074 0.013 0.455 51 A N 0.775 123.501 122.820 -0.158 0.000 1.855 51 A HA -0.360 3.833 4.320 -0.211 0.000 0.215 51 A C 1.420 178.980 177.584 -0.040 0.000 1.191 51 A CA 3.478 55.433 52.037 -0.137 0.000 0.613 51 A CB -0.743 18.189 19.000 -0.112 0.000 0.829 51 A HN 0.172 8.173 8.150 -0.124 0.074 0.442 52 N N -1.560 117.123 118.700 -0.028 0.000 2.091 52 N HA -0.360 4.383 4.740 0.005 0.000 0.193 52 N C 2.096 177.633 175.510 0.046 0.000 1.021 52 N CA 3.601 56.654 53.050 0.005 0.000 0.862 52 N CB -0.344 38.141 38.487 -0.004 0.000 1.018 52 N HN 0.482 8.704 8.380 -0.046 0.131 0.429 53 S N -0.207 115.525 115.700 0.054 0.000 2.374 53 S HA -0.280 4.239 4.470 0.082 0.000 0.227 53 S C 2.564 177.290 174.600 0.209 0.000 1.037 53 S CA 3.488 61.755 58.200 0.111 0.000 1.024 53 S CB -0.532 62.736 63.200 0.114 0.000 0.861 53 S HN -0.432 7.885 8.310 0.016 0.004 0.456 54 H N 1.645 120.725 119.070 0.016 0.000 2.357 54 H HA -0.194 4.398 4.556 0.061 0.000 0.301 54 H C 2.075 177.442 175.328 0.064 0.000 1.082 54 H CA 2.096 58.166 56.048 0.035 0.000 1.342 54 H CB -0.360 29.396 29.762 -0.009 0.000 1.389 54 H HN -0.623 7.695 8.280 0.217 0.092 0.511 55 L N 0.264 121.583 121.223 0.160 0.000 1.956 55 L HA -0.325 4.079 4.340 0.107 0.000 0.216 55 L C 1.779 178.714 176.870 0.108 0.000 1.073 55 L CA 3.770 58.672 54.840 0.103 0.000 0.762 55 L CB -0.223 41.861 42.059 0.042 0.000 0.889 55 L HN 0.515 8.647 8.230 0.140 0.182 0.433 56 V N -2.614 117.347 119.914 0.077 0.000 2.688 56 V HA -0.500 3.641 4.120 0.034 0.000 0.256 56 V C 0.949 177.085 176.094 0.070 0.000 1.084 56 V CA 2.993 65.326 62.300 0.055 0.000 1.103 56 V CB -0.510 31.338 31.823 0.041 0.000 0.688 56 V HN 0.077 8.309 8.190 0.072 0.000 0.480 57 K N -0.598 119.861 120.400 0.099 0.000 1.991 57 K HA -0.273 4.081 4.320 0.056 0.000 0.208 57 K C 2.007 178.680 176.600 0.121 0.000 1.038 57 K CA 3.270 59.607 56.287 0.084 0.000 0.943 57 K CB -0.155 32.375 32.500 0.050 0.000 0.736 57 K HN -0.869 7.289 8.250 0.118 0.164 0.440 58 F N 0.819 120.764 119.950 -0.009 0.000 2.048 58 F HA -0.466 4.063 4.527 0.003 0.000 0.296 58 F C 1.794 177.642 175.800 0.079 0.000 1.109 58 F CA 4.057 62.069 58.000 0.020 0.000 1.214 58 F CB -0.065 38.950 39.000 0.026 0.000 0.963 58 F HN 0.585 8.949 8.300 0.293 0.111 0.491 59 L N -3.497 117.829 121.223 0.172 0.000 1.961 59 L HA -0.298 4.158 4.340 0.194 0.000 0.209 59 L C 2.547 179.481 176.870 0.107 0.000 1.075 59 L CA 3.447 58.337 54.840 0.083 0.000 0.749 59 L CB -1.607 40.392 42.059 -0.100 0.000 0.890 59 L HN -0.323 8.044 8.230 0.229 0.000 0.433 60 G N -1.270 107.564 108.800 0.057 0.000 2.545 60 G HA2 -0.502 3.495 3.960 0.061 0.000 0.222 60 G HA3 -0.502 3.574 3.960 0.040 -0.092 0.222 60 G C 1.186 176.118 174.900 0.054 0.000 1.126 60 G CA 2.494 47.627 45.100 0.056 0.000 0.754 60 G HN -0.265 8.050 8.290 0.043 0.000 0.583 61 K N -0.207 120.208 120.400 0.025 0.000 2.020 61 K HA -0.105 4.209 4.320 -0.009 0.000 0.206 61 K C 2.313 178.887 176.600 -0.045 0.000 1.038 61 K CA 2.151 58.426 56.287 -0.020 0.000 0.947 61 K CB -0.081 32.387 32.500 -0.052 0.000 0.744 61 K HN 0.191 8.325 8.250 0.027 0.132 0.442 62 Q N -1.446 118.295 119.800 -0.099 0.000 2.096 62 Q HA -0.232 3.987 4.340 -0.201 0.000 0.204 62 Q C 2.181 178.123 176.000 -0.097 0.000 0.982 62 Q CA 2.491 58.202 55.803 -0.153 0.000 0.850 62 Q CB 0.141 28.710 28.738 -0.281 0.000 0.901 62 Q HN -0.129 7.951 8.270 -0.143 0.105 0.422 63 F N -4.138 115.747 119.950 -0.108 0.000 2.664 63 F HA 0.113 4.807 4.527 -0.057 -0.201 0.296 63 F C 0.494 176.267 175.800 -0.046 0.000 1.125 63 F CA 1.030 58.993 58.000 -0.060 0.000 1.444 63 F CB 0.970 39.948 39.000 -0.035 0.000 1.114 63 F HN 0.095 8.482 8.300 0.369 0.135 0.576 64 R N -5.905 114.657 120.500 0.103 0.000 4.010 64 R HA -0.423 4.041 4.340 0.030 -0.107 0.409 64 R C -0.675 175.663 176.300 0.063 0.000 1.120 64 R CA 1.475 57.603 56.100 0.046 0.000 1.244 64 R CB -1.845 28.456 30.300 0.002 0.000 1.799 64 R HN -0.623 7.477 8.270 0.103 0.232 0.559 65 V N -2.355 117.625 119.914 0.110 0.000 2.672 65 V HA -0.239 3.922 4.120 0.068 0.000 0.126 65 V C -0.343 175.780 176.094 0.048 0.000 0.826 65 V CA 0.609 62.958 62.300 0.082 0.000 1.391 65 V CB 0.399 32.282 31.823 0.100 0.000 0.892 65 V HN -0.247 7.949 8.190 0.180 0.102 0.387 66 A N -4.068 118.774 122.820 0.036 0.000 2.594 66 A HA 0.300 4.634 4.320 0.023 0.000 0.291 66 A C -1.562 176.030 177.584 0.014 0.000 1.105 66 A CA -0.791 51.260 52.037 0.023 0.000 0.694 66 A CB 2.660 21.671 19.000 0.018 0.000 1.291 66 A HN -0.272 7.900 8.150 0.036 0.000 0.410 67 K N -1.762 118.646 120.400 0.013 0.000 2.228 67 K HA -0.203 4.121 4.320 0.007 0.000 0.202 67 K C 0.389 176.991 176.600 0.004 0.000 1.051 67 K CA 2.198 58.490 56.287 0.009 0.000 0.960 67 K CB 0.222 32.729 32.500 0.012 0.000 0.743 67 K HN 0.278 8.537 8.250 0.014 0.000 0.458 68 S N -3.322 112.382 115.700 0.006 0.000 2.522 68 S HA -0.115 4.357 4.470 0.003 0.000 0.227 68 S C 1.230 175.831 174.600 0.002 0.000 0.986 68 S CA 1.649 59.852 58.200 0.004 0.000 0.929 68 S CB -0.395 62.808 63.200 0.006 0.000 0.769 68 S HN -0.368 7.921 8.310 0.008 0.026 0.529 69 Q N -1.165 118.636 119.800 0.001 0.000 2.396 69 Q HA 0.083 4.423 4.340 0.000 0.000 0.209 69 Q C -0.545 175.444 176.000 -0.017 0.000 0.906 69 Q CA 0.262 56.065 55.803 -0.001 0.000 0.927 69 Q CB 0.524 29.268 28.738 0.009 0.000 1.069 69 Q HN -0.598 7.490 8.270 0.004 0.185 0.523 70 V N 2.466 122.367 119.914 -0.021 0.000 2.304 70 V HA 0.195 4.485 4.120 -0.064 -0.208 0.262 70 V C -0.751 175.326 176.094 -0.028 0.000 1.061 70 V CA -0.594 61.681 62.300 -0.041 0.000 0.872 70 V CB -0.400 31.399 31.823 -0.040 0.000 1.077 70 V HN -0.638 7.376 8.190 -0.012 0.169 0.480 71 V N 8.521 128.417 119.914 -0.030 0.000 2.370 71 V HA 0.237 4.349 4.120 -0.014 0.000 0.283 71 V C -0.821 175.261 176.094 -0.020 0.000 1.023 71 V CA -1.570 60.718 62.300 -0.019 0.000 0.857 71 V CB 1.431 33.245 31.823 -0.014 0.000 0.985 71 V HN 0.658 8.716 8.190 -0.038 0.110 0.443 72 I N 8.094 128.656 120.570 -0.013 0.000 2.311 72 I HA -0.179 4.093 4.170 -0.013 -0.111 0.297 72 I C -0.377 175.738 176.117 -0.004 0.000 1.131 72 I CA 0.135 61.429 61.300 -0.009 0.000 1.289 72 I CB -1.378 36.618 38.000 -0.006 0.000 1.446 72 I HN 0.670 8.874 8.210 -0.010 0.000 0.524 73 E N 7.071 127.268 120.200 -0.004 0.000 2.516 73 E HA -0.198 4.151 4.350 -0.002 0.000 0.199 73 E C -0.669 175.933 176.600 0.003 0.000 1.069 73 E CA 1.200 57.599 56.400 -0.001 0.000 0.876 73 E CB 0.497 30.196 29.700 -0.002 0.000 0.843 73 E HN 0.651 8.921 8.360 -0.008 0.085 0.530 74 K N -4.437 115.969 120.400 0.010 0.000 2.841 74 K HA -0.043 4.287 4.320 0.017 0.000 0.298 74 K C -1.846 174.777 176.600 0.038 0.000 1.137 74 K CA 0.080 56.379 56.287 0.020 0.000 0.937 74 K CB 1.698 34.207 32.500 0.014 0.000 1.377 74 K HN -0.838 7.338 8.250 0.008 0.079 0.390 75 G N 0.596 109.427 108.800 0.052 0.000 2.421 75 G HA2 -0.220 3.923 3.960 0.111 0.000 0.188 75 G HA3 -0.220 3.833 3.960 0.037 -0.071 0.188 75 G C 0.914 175.823 174.900 0.016 0.000 1.001 75 G CA 0.474 45.608 45.100 0.055 0.000 0.693 75 G HN 0.359 8.678 8.290 0.047 0.000 0.479 76 E N 0.946 121.153 120.200 0.011 0.000 2.197 76 E HA -0.384 3.962 4.350 -0.008 0.000 0.205 76 E C 0.425 177.020 176.600 -0.008 0.000 1.029 76 E CA 2.367 58.766 56.400 -0.001 0.000 0.828 76 E CB -0.267 29.435 29.700 0.002 0.000 0.737 76 E HN 0.312 8.618 8.360 0.016 0.064 0.464 77 L N -4.766 116.459 121.223 0.004 0.000 3.298 77 L HA 0.263 4.789 4.340 -0.021 -0.198 0.296 77 L C -0.552 176.318 176.870 0.001 0.000 1.237 77 L CA -0.810 54.028 54.840 -0.004 0.000 1.038 77 L CB 1.271 43.332 42.059 0.004 0.000 1.423 77 L HN -0.538 7.684 8.230 0.021 0.021 0.605 78 G N -2.077 106.734 108.800 0.019 0.000 2.481 78 G HA2 0.374 4.325 3.960 -0.015 0.000 0.315 78 G HA3 0.374 4.473 3.960 0.231 0.000 0.315 78 G C -0.565 174.221 174.900 -0.190 0.000 1.231 78 G CA -0.918 44.194 45.100 0.020 0.000 0.968 78 G HN -0.579 7.576 8.290 0.026 0.151 0.482 79 R N -1.190 119.016 120.500 -0.489 0.000 2.159 79 R HA -0.332 3.670 4.340 -0.563 0.000 0.237 79 R C -0.077 175.787 176.300 -0.727 0.000 1.131 79 R CA 2.106 57.753 56.100 -0.754 0.000 0.982 79 R CB -0.205 29.420 30.300 -1.126 0.000 0.868 79 R HN 0.342 8.335 8.270 -0.460 0.000 0.453 80 H N -3.934 115.068 119.070 -0.112 0.000 2.745 80 H HA 0.245 4.975 4.556 0.077 -0.128 0.373 80 H C -0.011 175.296 175.328 -0.034 0.000 1.226 80 H CA 0.574 56.629 56.048 0.012 0.000 1.435 80 H CB 0.320 30.133 29.762 0.084 0.000 1.461 80 H HN -0.411 7.066 8.280 -1.281 0.034 0.616 81 K N -1.025 119.446 120.400 0.118 0.000 2.543 81 K HA 0.545 5.062 4.320 0.041 -0.172 0.255 81 K C -1.836 174.796 176.600 0.053 0.000 0.934 81 K CA -0.725 55.591 56.287 0.049 0.000 0.810 81 K CB 3.393 35.893 32.500 0.001 0.000 1.315 81 K HN 0.152 8.502 8.250 0.167 0.000 0.433 82 Q N 5.440 125.258 119.800 0.030 0.000 3.429 82 Q HA 0.437 4.968 4.340 0.021 -0.178 0.237 82 Q C -1.408 174.589 176.000 -0.005 0.000 0.932 82 Q CA -1.294 54.519 55.803 0.017 0.000 0.731 82 Q CB 1.148 29.898 28.738 0.020 0.000 1.383 82 Q HN 0.608 8.892 8.270 0.022 0.000 0.446 83 I N 3.382 123.938 120.570 -0.023 0.000 2.662 83 I HA 0.133 4.455 4.170 -0.036 -0.174 0.291 83 I C -1.143 174.936 176.117 -0.063 0.000 1.046 83 I CA 0.082 61.352 61.300 -0.049 0.000 1.361 83 I CB 1.770 39.723 38.000 -0.078 0.000 1.429 83 I HN 0.287 8.485 8.210 -0.019 0.000 0.558 84 K N 5.626 125.989 120.400 -0.062 0.000 2.413 84 K HA 0.541 4.991 4.320 -0.055 -0.163 0.257 84 K C -1.399 175.158 176.600 -0.072 0.000 0.946 84 K CA -1.943 54.310 56.287 -0.055 0.000 0.823 84 K CB 2.753 35.236 32.500 -0.028 0.000 1.109 84 K HN 0.419 8.601 8.250 -0.055 0.035 0.427 85 I N 8.164 128.684 120.570 -0.084 0.000 2.287 85 I HA 0.157 4.414 4.170 -0.079 -0.135 0.290 85 I C -0.864 175.248 176.117 -0.008 0.000 1.069 85 I CA -0.775 60.482 61.300 -0.072 0.000 1.237 85 I CB 0.039 37.970 38.000 -0.115 0.000 1.418 85 I HN 1.013 9.072 8.210 -0.077 0.105 0.481 86 I N 6.979 127.548 120.570 -0.001 0.000 2.532 86 I HA -0.011 4.325 4.170 0.014 -0.157 0.292 86 I C 0.079 176.212 176.117 0.026 0.000 1.014 86 I CA -0.863 60.445 61.300 0.012 0.000 1.340 86 I CB 1.026 39.031 38.000 0.007 0.000 1.422 86 I HN 0.305 8.387 8.210 -0.011 0.122 0.528 87 N N 3.325 122.042 118.700 0.028 0.000 2.699 87 N HA -0.306 4.452 4.740 0.030 0.000 0.256 87 N C -1.983 173.556 175.510 0.048 0.000 0.993 87 N CA -0.504 52.565 53.050 0.032 0.000 0.759 87 N CB -0.639 37.863 38.487 0.025 0.000 0.906 87 N HN -0.143 8.252 8.380 0.024 0.000 0.541 88 P HA -0.193 4.313 4.420 0.143 0.000 0.266 88 P C -1.215 176.131 177.300 0.077 0.000 1.186 88 P CA 0.774 63.938 63.100 0.106 0.000 0.767 88 P CB 0.257 32.031 31.700 0.123 0.000 0.820 89 Q N -0.513 119.339 119.800 0.085 0.000 2.471 89 Q HA 0.116 4.472 4.340 0.028 0.000 0.259 89 Q C -0.611 175.389 176.000 0.001 0.000 0.850 89 Q CA 0.601 56.428 55.803 0.038 0.000 0.981 89 Q CB 1.899 30.659 28.738 0.037 0.000 1.180 89 Q HN 0.506 8.859 8.270 0.138 0.000 0.571 90 Q N -1.125 118.662 119.800 -0.021 0.000 2.269 90 Q HA 0.180 4.450 4.340 -0.116 0.000 0.263 90 Q C -2.416 173.366 176.000 -0.363 0.000 0.983 90 Q CA -0.330 55.386 55.803 -0.146 0.000 0.777 90 Q CB 2.623 31.266 28.738 -0.158 0.000 1.273 90 Q HN -0.526 7.774 8.270 0.050 0.000 0.440 91 I N 5.092 125.475 120.570 -0.312 0.000 2.355 91 I HA 0.376 4.030 4.170 -0.860 0.000 0.288 91 I C -2.313 173.579 176.117 -0.376 0.000 0.999 91 I CA -4.364 56.685 61.300 -0.418 0.000 1.163 91 I CB 1.732 39.675 38.000 -0.094 0.000 1.316 91 I HN 0.293 8.392 8.210 -0.187 0.000 0.454 92 P HA 0.380 4.655 4.420 -0.242 0.000 0.272 92 P C -1.484 175.744 177.300 -0.121 0.000 1.223 92 P CA -1.726 61.209 63.100 -0.275 0.000 0.784 92 P CB -0.567 30.975 31.700 -0.264 0.000 0.923 93 P HA -0.302 4.104 4.420 -0.024 0.000 0.216 93 P C 1.592 178.893 177.300 0.003 0.000 1.150 93 P CA 2.527 65.611 63.100 -0.026 0.000 0.843 93 P CB 0.170 31.859 31.700 -0.018 0.000 0.787 94 E N -2.719 117.488 120.200 0.012 0.000 2.048 94 E HA -0.285 4.091 4.350 0.043 0.000 0.202 94 E C 1.921 178.556 176.600 0.059 0.000 1.021 94 E CA 3.131 59.558 56.400 0.046 0.000 0.825 94 E CB -0.853 28.891 29.700 0.073 0.000 0.756 94 E HN 0.517 8.850 8.360 -0.006 0.024 0.454 95 V N -2.406 117.555 119.914 0.078 0.000 3.041 95 V HA -0.164 4.012 4.120 0.093 0.000 0.260 95 V C 1.872 178.004 176.094 0.064 0.000 1.105 95 V CA 1.704 64.062 62.300 0.097 0.000 1.125 95 V CB -0.745 31.183 31.823 0.176 0.000 0.730 95 V HN -0.642 7.592 8.190 0.073 0.000 0.479 96 A N 1.408 124.250 122.820 0.038 0.000 1.968 96 A HA -0.190 4.149 4.320 0.033 0.000 0.217 96 A C 1.081 178.684 177.584 0.032 0.000 1.169 96 A CA 2.561 54.615 52.037 0.027 0.000 0.638 96 A CB -0.643 18.360 19.000 0.005 0.000 0.812 96 A HN -0.366 7.642 8.150 0.025 0.157 0.446 97 A N -1.531 121.309 122.820 0.033 0.000 2.076 97 A HA -0.164 4.350 4.320 0.046 -0.167 0.220 97 A C 0.819 178.420 177.584 0.029 0.000 1.160 97 A CA 2.838 54.898 52.037 0.038 0.000 0.653 97 A CB -0.447 18.575 19.000 0.036 0.000 0.801 97 A HN 0.611 8.671 8.150 0.032 0.110 0.455 98 L N -5.748 115.490 121.223 0.025 0.000 2.513 98 L HA -0.022 4.314 4.340 -0.007 0.000 0.222 98 L C 0.764 177.644 176.870 0.017 0.000 1.096 98 L CA 1.683 56.529 54.840 0.011 0.000 0.857 98 L CB -0.165 41.902 42.059 0.013 0.000 1.026 98 L HN -0.619 7.584 8.230 0.033 0.046 0.469 99 I N -1.073 119.514 120.570 0.029 0.000 3.172 99 I HA -0.190 3.996 4.170 0.026 0.000 0.278 99 I C 0.918 177.056 176.117 0.034 0.000 1.174 99 I CA 1.716 63.035 61.300 0.031 0.000 1.445 99 I CB 1.235 39.258 38.000 0.037 0.000 1.175 99 I HN -0.311 7.777 8.210 0.033 0.142 0.447 100 N N -1.354 117.369 118.700 0.038 0.000 2.467 100 N HA -0.017 4.748 4.740 0.042 0.000 0.184 100 N C -0.237 175.311 175.510 0.065 0.000 1.106 100 N CA 0.604 53.682 53.050 0.045 0.000 0.892 100 N CB 0.560 39.071 38.487 0.040 0.000 0.969 100 N HN 0.358 8.624 8.380 0.037 0.135 0.454 101 L N -1.036 120.225 121.223 0.063 0.000 3.592 101 L HA -0.340 4.037 4.340 0.060 0.000 0.633 101 L C -0.212 176.747 176.870 0.149 0.000 1.071 101 L CA 0.912 55.805 54.840 0.088 0.000 1.090 101 L CB -1.184 40.928 42.059 0.089 0.000 1.328 101 L HN -0.395 7.806 8.230 0.046 0.057 0.786 102 E N -0.156 120.145 120.200 0.167 0.000 2.515 102 E HA -0.211 4.238 4.350 0.164 0.000 0.201 102 E C -0.080 176.693 176.600 0.288 0.000 1.071 102 E CA 1.268 57.790 56.400 0.202 0.000 0.880 102 E CB -0.220 29.583 29.700 0.171 0.000 0.828 102 E HN 0.043 8.484 8.360 0.134 0.000 0.540 103 H N -1.316 117.802 119.070 0.081 0.000 2.488 103 H HA 0.118 4.577 4.556 -0.161 0.000 0.347 103 H C -1.237 174.155 175.328 0.106 0.000 1.174 103 H CA -0.294 55.744 56.048 -0.017 0.000 1.307 103 H CB 1.388 31.116 29.762 -0.056 0.000 1.517 103 H HN -0.353 8.018 8.280 0.337 0.111 0.554 104 H N 0.804 119.982 119.070 0.180 0.000 2.961 104 H HA 0.317 4.989 4.556 0.193 0.000 0.371 104 H C -1.526 173.954 175.328 0.254 0.000 1.190 104 H CA -0.925 55.226 56.048 0.171 0.000 1.138 104 H CB 1.969 31.753 29.762 0.036 0.000 1.816 104 H HN 0.105 7.870 8.280 -0.859 0.000 0.551 105 H N -0.181 119.000 119.070 0.186 0.000 2.946 105 H HA 0.173 4.806 4.556 0.129 0.000 0.217 105 H C -0.527 174.963 175.328 0.269 0.000 1.393 105 H CA -0.522 55.620 56.048 0.156 0.000 1.306 105 H CB -0.838 28.968 29.762 0.073 0.000 2.062 105 H HN -0.226 7.939 8.280 -0.193 0.000 0.520 106 H N 0.246 119.348 119.070 0.054 0.000 2.636 106 H HA -0.489 4.084 4.556 0.029 0.000 0.312 106 H C -1.214 174.120 175.328 0.010 0.000 1.106 106 H CA -0.096 55.976 56.048 0.039 0.000 1.139 106 H CB -0.431 29.378 29.762 0.078 0.000 1.423 106 H HN 0.190 8.607 8.280 0.228 0.000 0.407 107 H N -2.380 116.592 119.070 -0.164 0.000 2.562 107 H HA 0.023 4.455 4.556 -0.208 0.000 0.352 107 H C -0.850 174.395 175.328 -0.139 0.000 1.125 107 H CA 0.263 56.135 56.048 -0.294 0.000 1.379 107 H CB 0.796 30.175 29.762 -0.639 0.000 1.464 107 H HN -0.226 7.969 8.280 -0.106 0.022 0.563 108 H N 0.000 118.715 119.070 -0.591 0.000 2.539 108 H HA 0.000 4.456 4.556 -0.167 0.000 0.296 108 H CA 0.000 55.843 56.048 -0.341 0.000 1.023 108 H CB 0.000 29.593 29.762 -0.281 0.000 1.292 108 H HN 0.000 7.223 8.280 -1.762 0.000 0.496