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 2fe9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNSSMNPKSL TDPKLLKNIP MWLKSLRLHK YSDALSGTPW IELIYLDDET DATA SEQUENCE LEKKGVLALG ARRKLLKAFG IVIDYKERDL IDRSAY 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 4.463 4.470 -0.012 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 N N 3.260 121.950 118.700 -0.017 0.000 2.349 2 N HA -0.072 4.655 4.740 -0.021 0.000 0.202 2 N C -1.006 174.484 175.510 -0.034 0.000 1.041 2 N CA 0.204 53.240 53.050 -0.023 0.000 0.970 2 N CB 0.918 39.391 38.487 -0.024 0.000 1.173 2 N HN -0.083 8.290 8.380 -0.011 0.000 0.493 3 S N -2.221 113.452 115.700 -0.045 0.000 3.524 3 S HA -0.360 4.118 4.470 -0.088 -0.061 0.377 3 S C -1.019 173.544 174.600 -0.062 0.000 0.949 3 S CA 0.973 59.134 58.200 -0.065 0.000 1.264 3 S CB -1.694 61.471 63.200 -0.058 0.000 0.918 3 S HN 0.118 8.403 8.310 -0.042 0.000 0.517 4 S N 0.293 115.958 115.700 -0.058 0.000 2.557 4 S HA -0.008 4.439 4.470 -0.038 0.000 0.223 4 S C -0.279 174.292 174.600 -0.048 0.000 0.969 4 S CA 0.220 58.393 58.200 -0.044 0.000 0.927 4 S CB 0.518 63.700 63.200 -0.031 0.000 0.806 4 S HN -0.135 8.378 8.310 -0.061 -0.239 0.489 5 M N -1.572 117.980 119.600 -0.081 0.000 3.948 5 M HA -0.261 4.127 4.480 -0.153 0.000 0.158 5 M C -1.145 175.127 176.300 -0.047 0.000 1.516 5 M CA 0.716 55.965 55.300 -0.085 0.000 1.066 5 M CB -1.465 31.109 32.600 -0.043 0.000 1.338 5 M HN -0.082 8.066 8.290 -0.102 0.080 0.295 6 N N 4.288 122.943 118.700 -0.076 0.000 2.399 6 N HA 0.202 4.929 4.740 -0.021 0.000 0.259 6 N C -0.925 174.579 175.510 -0.009 0.000 1.160 6 N CA -1.401 51.624 53.050 -0.043 0.000 0.946 6 N CB 0.277 38.725 38.487 -0.064 0.000 1.156 6 N HN 0.124 8.427 8.380 -0.128 0.000 0.489 7 P HA -0.157 4.373 4.420 0.182 0.000 0.228 7 P C 0.005 177.279 177.300 -0.043 0.000 1.151 7 P CA 1.275 64.426 63.100 0.085 0.000 0.770 7 P CB 0.200 31.996 31.700 0.159 0.000 0.786 8 K N -4.898 115.471 120.400 -0.051 0.000 2.044 8 K HA -0.039 4.212 4.320 -0.114 0.000 0.204 8 K C 1.913 178.486 176.600 -0.045 0.000 1.049 8 K CA 2.197 58.440 56.287 -0.072 0.000 0.945 8 K CB -0.471 31.994 32.500 -0.059 0.000 0.724 8 K HN 0.086 8.239 8.250 -0.034 0.076 0.440 9 S N 0.265 115.946 115.700 -0.031 0.000 2.395 9 S HA -0.113 4.356 4.470 -0.002 0.000 0.225 9 S C 1.965 176.605 174.600 0.067 0.000 1.027 9 S CA 2.804 60.998 58.200 -0.011 0.000 0.965 9 S CB 0.116 63.282 63.200 -0.057 0.000 0.812 9 S HN -0.616 7.669 8.310 -0.042 0.000 0.482 10 L N -2.329 118.937 121.223 0.073 0.000 2.549 10 L HA -0.127 4.599 4.340 0.643 0.000 0.229 10 L C 0.414 177.452 176.870 0.280 0.000 1.158 10 L CA 2.037 57.075 54.840 0.329 0.000 0.842 10 L CB -0.556 41.663 42.059 0.266 0.000 0.952 10 L HN 0.199 8.435 8.230 0.010 0.000 0.452 11 T N -8.506 106.096 114.554 0.080 0.000 3.231 11 T HA 0.054 4.343 4.350 -0.102 0.000 0.292 11 T C -1.572 173.058 174.700 -0.116 0.000 1.001 11 T CA -1.460 60.614 62.100 -0.043 0.000 0.920 11 T CB 0.710 69.550 68.868 -0.046 0.000 1.140 11 T HN -0.819 7.259 8.240 0.046 0.190 0.525 12 D N 2.591 122.943 120.400 -0.080 0.000 2.414 12 D HA 0.471 5.054 4.640 -0.094 0.000 0.232 12 D C -1.145 175.085 176.300 -0.116 0.000 1.070 12 D CA -3.123 50.828 54.000 -0.083 0.000 0.839 12 D CB 2.467 43.244 40.800 -0.038 0.000 1.079 12 D HN -0.695 7.561 8.370 -0.012 0.107 0.521 13 P HA -0.333 3.896 4.420 -0.318 0.000 0.219 13 P C 0.772 178.027 177.300 -0.075 0.000 1.145 13 P CA 1.890 64.890 63.100 -0.166 0.000 0.813 13 P CB 0.102 31.755 31.700 -0.079 0.000 0.771 14 K N -1.656 118.724 120.400 -0.033 0.000 2.002 14 K HA -0.239 4.086 4.320 0.007 0.000 0.209 14 K C 2.356 178.978 176.600 0.038 0.000 1.048 14 K CA 2.736 59.026 56.287 0.005 0.000 0.930 14 K CB -0.572 31.933 32.500 0.007 0.000 0.714 14 K HN -0.739 7.602 8.250 -0.040 -0.115 0.438 15 L N -2.750 118.516 121.223 0.072 0.000 2.044 15 L HA -0.203 4.240 4.340 0.172 0.000 0.205 15 L C 2.851 179.833 176.870 0.186 0.000 1.075 15 L CA 2.138 57.092 54.840 0.190 0.000 0.747 15 L CB -0.935 41.303 42.059 0.299 0.000 0.903 15 L HN -0.298 7.963 8.230 0.051 0.000 0.435 16 L N -2.291 118.937 121.223 0.008 0.000 2.013 16 L HA -0.504 3.593 4.340 -0.405 0.000 0.212 16 L C 1.991 178.836 176.870 -0.041 0.000 1.073 16 L CA 3.115 57.790 54.840 -0.275 0.000 0.753 16 L CB -0.788 40.738 42.059 -0.888 0.000 0.890 16 L HN -0.476 7.746 8.230 -0.013 0.000 0.432 17 K N -5.089 115.312 120.400 0.001 0.000 2.283 17 K HA -0.240 4.165 4.320 0.141 0.000 0.202 17 K C 0.713 177.357 176.600 0.074 0.000 1.048 17 K CA 2.192 58.525 56.287 0.078 0.000 0.948 17 K CB 0.055 32.591 32.500 0.059 0.000 0.742 17 K HN -0.306 7.796 8.250 -0.051 0.117 0.458 18 N N -1.616 117.134 118.700 0.083 0.000 3.114 18 N HA 0.105 4.897 4.740 0.087 0.000 0.289 18 N C -0.194 175.416 175.510 0.166 0.000 1.519 18 N CA -2.214 50.898 53.050 0.103 0.000 1.026 18 N CB -1.259 37.282 38.487 0.091 0.000 1.306 18 N HN -0.891 7.375 8.380 0.078 0.160 0.495 19 I N 3.781 124.442 120.570 0.151 0.000 2.147 19 I HA -0.379 3.953 4.170 0.270 0.000 0.245 19 I C -0.502 175.812 176.117 0.329 0.000 1.059 19 I CA 4.521 65.957 61.300 0.228 0.000 1.320 19 I CB -3.039 35.035 38.000 0.123 0.000 1.021 19 I HN -0.279 7.991 8.210 0.100 0.000 0.415 20 P HA -0.304 4.252 4.420 0.228 0.000 0.215 20 P C 1.629 179.054 177.300 0.209 0.000 1.163 20 P CA 3.219 66.443 63.100 0.207 0.000 0.894 20 P CB -0.398 31.386 31.700 0.139 0.000 0.791 21 M N -2.372 117.334 119.600 0.175 0.000 2.117 21 M HA -0.297 4.233 4.480 0.084 0.000 0.262 21 M C 1.686 178.096 176.300 0.184 0.000 1.065 21 M CA 3.622 59.003 55.300 0.136 0.000 1.114 21 M CB -0.236 32.428 32.600 0.107 0.000 1.361 21 M HN -0.411 7.909 8.290 0.161 0.067 0.408 22 W N -0.706 120.630 121.300 0.061 0.000 2.325 22 W HA -0.355 4.332 4.660 0.043 0.000 0.299 22 W C 1.011 177.586 176.519 0.094 0.000 1.215 22 W CA 4.078 61.464 57.345 0.069 0.000 1.244 22 W CB -0.071 29.443 29.460 0.091 0.000 1.140 22 W HN 0.027 8.260 8.180 0.398 0.186 0.523 23 L N -4.083 117.293 121.223 0.255 0.000 2.240 23 L HA -0.282 4.022 4.340 -0.059 0.000 0.211 23 L C 2.189 179.109 176.870 0.084 0.000 1.106 23 L CA 2.028 56.941 54.840 0.122 0.000 0.793 23 L CB -0.618 41.601 42.059 0.266 0.000 0.927 23 L HN 0.172 8.512 8.230 0.390 0.124 0.446 24 K N 0.813 121.278 120.400 0.109 0.000 2.074 24 K HA -0.249 4.177 4.320 0.177 0.000 0.209 24 K C 3.174 179.785 176.600 0.018 0.000 1.048 24 K CA 2.466 58.799 56.287 0.076 0.000 0.926 24 K CB -0.823 31.674 32.500 -0.004 0.000 0.713 24 K HN -0.163 8.007 8.250 0.127 0.156 0.444 25 S N -1.704 113.959 115.700 -0.062 0.000 2.561 25 S HA -0.092 4.338 4.470 -0.067 0.000 0.225 25 S C 0.686 175.199 174.600 -0.145 0.000 0.977 25 S CA 1.474 59.611 58.200 -0.106 0.000 0.926 25 S CB -0.088 63.026 63.200 -0.143 0.000 0.769 25 S HN -0.536 7.727 8.310 -0.072 0.004 0.533 26 L N -1.608 119.516 121.223 -0.166 0.000 2.693 26 L HA 0.207 4.439 4.340 -0.180 0.000 0.235 26 L C -0.145 176.677 176.870 -0.080 0.000 1.127 26 L CA -0.743 53.988 54.840 -0.182 0.000 0.914 26 L CB 0.601 42.466 42.059 -0.325 0.000 1.193 26 L HN -0.406 7.518 8.230 -0.133 0.226 0.502 27 R N -5.648 114.852 120.500 0.000 0.000 3.875 27 R HA -0.311 4.130 4.340 0.168 0.000 0.321 27 R C -1.197 175.020 176.300 -0.137 0.000 1.196 27 R CA 1.033 57.142 56.100 0.015 0.000 0.868 27 R CB -2.555 27.734 30.300 -0.018 0.000 1.333 27 R HN -0.109 8.001 8.270 0.032 0.179 0.522 28 L N -2.493 118.680 121.223 -0.083 0.000 2.965 28 L HA 0.288 4.509 4.340 -0.197 0.000 0.254 28 L C 0.869 177.693 176.870 -0.077 0.000 1.220 28 L CA -1.059 53.731 54.840 -0.082 0.000 1.023 28 L CB -0.480 41.639 42.059 0.101 0.000 1.355 28 L HN -0.018 8.162 8.230 -0.005 0.047 0.545 29 H N -0.433 118.636 119.070 -0.001 0.000 2.543 29 H HA -0.212 4.390 4.556 0.077 0.000 0.286 29 H C 1.368 176.673 175.328 -0.038 0.000 1.037 29 H CA 2.487 58.545 56.048 0.017 0.000 1.250 29 H CB -0.724 29.041 29.762 0.005 0.000 1.373 29 H HN 0.044 8.148 8.280 -0.169 0.074 0.580 30 K N -0.034 120.051 120.400 -0.524 0.000 2.103 30 K HA -0.250 3.861 4.320 -0.349 0.000 0.207 30 K C 0.682 177.031 176.600 -0.418 0.000 1.048 30 K CA 2.566 58.530 56.287 -0.538 0.000 0.930 30 K CB -0.833 31.165 32.500 -0.837 0.000 0.716 30 K HN 0.079 7.788 8.250 -0.788 0.069 0.444 31 Y N -1.427 118.870 120.300 -0.004 0.000 2.683 31 Y HA 0.251 4.825 4.550 0.040 0.000 0.297 31 Y C -0.038 175.917 175.900 0.092 0.000 1.147 31 Y CA -2.487 55.642 58.100 0.047 0.000 1.274 31 Y CB -1.378 37.115 38.460 0.054 0.000 1.143 31 Y HN -0.166 7.846 8.280 -0.223 0.133 0.527 32 S N 1.672 117.482 115.700 0.184 0.000 2.356 32 S HA -0.387 4.220 4.470 0.228 0.000 0.223 32 S C 1.846 176.540 174.600 0.157 0.000 1.032 32 S CA 4.568 62.881 58.200 0.189 0.000 1.005 32 S CB -0.025 63.279 63.200 0.175 0.000 0.867 32 S HN -0.018 8.151 8.310 0.108 0.205 0.449 33 D N 1.694 122.172 120.400 0.130 0.000 2.144 33 D HA -0.269 4.425 4.640 0.091 0.000 0.199 33 D C 1.497 177.862 176.300 0.109 0.000 0.984 33 D CA 3.467 57.529 54.000 0.104 0.000 0.834 33 D CB -0.198 40.653 40.800 0.085 0.000 0.955 33 D HN 0.307 8.751 8.370 0.122 0.000 0.465 34 A N -3.287 119.620 122.820 0.144 0.000 2.016 34 A HA -0.135 4.242 4.320 0.094 0.000 0.217 34 A C 0.422 178.075 177.584 0.116 0.000 1.162 34 A CA 2.004 54.118 52.037 0.128 0.000 0.662 34 A CB 0.013 19.107 19.000 0.157 0.000 0.812 34 A HN 0.048 8.209 8.150 0.180 0.097 0.450 35 L N -4.949 116.366 121.223 0.154 0.000 2.590 35 L HA 0.178 4.584 4.340 0.111 0.000 0.227 35 L C 2.142 179.078 176.870 0.110 0.000 1.099 35 L CA -0.151 54.778 54.840 0.148 0.000 0.872 35 L CB -0.573 41.632 42.059 0.242 0.000 1.088 35 L HN -0.268 7.944 8.230 0.186 0.130 0.479 36 S N 1.837 117.601 115.700 0.108 0.000 2.368 36 S HA -0.259 4.267 4.470 0.093 0.000 0.224 36 S C 1.415 176.040 174.600 0.043 0.000 1.029 36 S CA 3.623 61.873 58.200 0.083 0.000 0.988 36 S CB -0.269 62.981 63.200 0.084 0.000 0.838 36 S HN 0.216 8.416 8.310 0.119 0.181 0.462 37 G N -0.668 108.154 108.800 0.036 0.000 2.527 37 G HA2 -0.146 3.820 3.960 0.010 0.000 0.219 37 G HA3 -0.146 3.822 3.960 0.013 0.000 0.219 37 G C -0.309 174.582 174.900 -0.015 0.000 1.117 37 G CA 0.705 45.812 45.100 0.012 0.000 0.759 37 G HN -0.215 8.105 8.290 0.050 0.000 0.556 38 T N 2.986 117.527 114.554 -0.021 0.000 2.792 38 T HA 0.411 4.710 4.350 -0.086 0.000 0.280 38 T C -2.306 172.333 174.700 -0.102 0.000 0.990 38 T CA -2.699 59.358 62.100 -0.072 0.000 0.960 38 T CB 2.134 70.956 68.868 -0.078 0.000 0.939 38 T HN -0.706 7.330 8.240 0.005 0.207 0.439 39 P HA 0.065 4.435 4.420 -0.082 0.000 0.282 39 P C 0.934 178.069 177.300 -0.276 0.000 1.286 39 P CA -0.590 62.403 63.100 -0.178 0.000 0.777 39 P CB 1.117 32.666 31.700 -0.251 0.000 1.184 40 W N -2.185 118.875 121.300 -0.400 0.000 2.407 40 W HA -0.282 3.943 4.660 -0.725 0.000 0.305 40 W C 1.023 177.219 176.519 -0.538 0.000 1.196 40 W CA 2.720 59.720 57.345 -0.576 0.000 1.311 40 W CB -1.551 27.550 29.460 -0.598 0.000 1.135 40 W HN 0.081 8.272 8.180 0.018 0.000 0.514 41 I N -0.904 118.646 120.570 -1.699 0.000 2.399 41 I HA -0.517 2.441 4.170 -2.020 0.000 0.254 41 I C 0.326 175.740 176.117 -1.172 0.000 1.146 41 I CA 3.313 63.559 61.300 -1.757 0.000 1.412 41 I CB -0.168 36.841 38.000 -1.652 0.000 1.076 41 I HN 0.118 6.988 8.210 -2.235 0.000 0.432 42 E N -3.163 116.577 120.200 -0.767 0.000 2.201 42 E HA -0.071 3.982 4.350 -0.494 0.000 0.193 42 E C 1.234 177.558 176.600 -0.460 0.000 0.957 42 E CA 1.628 57.724 56.400 -0.506 0.000 0.858 42 E CB 0.289 29.781 29.700 -0.346 0.000 0.816 42 E HN -0.522 7.265 8.360 -0.712 0.146 0.475 43 L N 0.103 121.020 121.223 -0.509 0.000 1.970 43 L HA -0.257 3.783 4.340 -0.501 0.000 0.212 43 L C 2.774 178.910 176.870 -1.223 0.000 1.071 43 L CA 3.164 57.628 54.840 -0.626 0.000 0.751 43 L CB -0.466 41.296 42.059 -0.495 0.000 0.889 43 L HN 0.154 7.897 8.230 -0.490 0.193 0.432 44 I N -7.675 112.458 120.570 -0.730 0.000 2.800 44 I HA -0.396 3.615 4.170 -0.265 0.000 0.266 44 I C -0.341 175.660 176.117 -0.192 0.000 1.249 44 I CA 2.763 63.840 61.300 -0.373 0.000 1.458 44 I CB -0.410 37.631 38.000 0.067 0.000 1.093 44 I HN 0.379 8.157 8.210 -0.534 0.111 0.466 45 Y N -4.514 115.440 120.300 -0.575 0.000 2.458 45 Y HA -0.007 4.411 4.550 -0.219 0.000 0.254 45 Y C 0.487 176.192 175.900 -0.325 0.000 1.120 45 Y CA -1.079 56.814 58.100 -0.345 0.000 1.282 45 Y CB 0.608 38.898 38.460 -0.284 0.000 1.109 45 Y HN -0.815 7.062 8.280 -0.422 0.150 0.526 46 L N -1.646 119.340 121.223 -0.396 0.000 2.348 46 L HA -0.182 4.106 4.340 -0.088 0.000 0.200 46 L C -0.398 176.528 176.870 0.093 0.000 1.154 46 L CA 1.243 55.976 54.840 -0.178 0.000 0.856 46 L CB 0.151 42.103 42.059 -0.180 0.000 1.297 46 L HN -0.407 7.228 8.230 -0.753 0.143 0.550 47 D N -4.069 116.457 120.400 0.210 0.000 2.615 47 D HA 0.165 4.996 4.640 0.317 0.000 0.267 47 D C -0.338 176.071 176.300 0.181 0.000 1.236 47 D CA -0.698 53.436 54.000 0.223 0.000 0.839 47 D CB 3.436 44.295 40.800 0.099 0.000 1.380 47 D HN -0.178 8.287 8.370 0.158 0.000 0.433 48 D N 1.783 122.249 120.400 0.109 0.000 2.149 48 D HA -0.481 4.179 4.640 0.032 0.000 0.194 48 D C 1.160 177.476 176.300 0.027 0.000 1.001 48 D CA 4.351 58.378 54.000 0.044 0.000 0.849 48 D CB -0.081 40.727 40.800 0.013 0.000 0.939 48 D HN 0.415 8.845 8.370 0.101 0.000 0.449 49 E N -0.960 119.258 120.200 0.030 0.000 2.031 49 E HA -0.266 4.085 4.350 0.002 0.000 0.193 49 E C 1.997 178.605 176.600 0.014 0.000 0.994 49 E CA 3.266 59.674 56.400 0.014 0.000 0.800 49 E CB -0.286 29.421 29.700 0.012 0.000 0.752 49 E HN 0.324 8.698 8.360 0.039 0.009 0.447 50 T N 2.324 116.897 114.554 0.031 0.000 2.684 50 T HA -0.327 4.029 4.350 0.011 0.000 0.267 50 T C 2.418 177.133 174.700 0.025 0.000 1.036 50 T CA 3.958 66.073 62.100 0.025 0.000 1.148 50 T CB -0.590 68.295 68.868 0.028 0.000 0.863 50 T HN -0.232 8.035 8.240 0.045 0.000 0.436 51 L N -0.226 121.028 121.223 0.051 0.000 2.043 51 L HA -0.510 3.858 4.340 0.046 0.000 0.212 51 L C 1.674 178.503 176.870 -0.068 0.000 1.075 51 L CA 3.727 58.578 54.840 0.018 0.000 0.752 51 L CB -0.672 41.405 42.059 0.030 0.000 0.891 51 L HN 0.321 8.605 8.230 0.089 0.000 0.432 52 E N -0.737 119.427 120.200 -0.060 0.000 2.051 52 E HA -0.391 3.992 4.350 -0.121 -0.106 0.192 52 E C 2.272 178.845 176.600 -0.044 0.000 0.991 52 E CA 2.703 59.060 56.400 -0.072 0.000 0.799 52 E CB -0.066 29.608 29.700 -0.044 0.000 0.748 52 E HN -0.631 7.614 8.360 -0.031 0.096 0.449 53 K N -3.131 117.257 120.400 -0.021 0.000 2.152 53 K HA -0.250 4.065 4.320 -0.007 0.000 0.206 53 K C 2.352 178.950 176.600 -0.004 0.000 1.048 53 K CA 1.855 58.136 56.287 -0.009 0.000 0.933 53 K CB -0.444 32.054 32.500 -0.003 0.000 0.721 53 K HN -0.414 7.745 8.250 -0.016 0.082 0.447 54 K N -4.286 116.110 120.400 -0.006 0.000 1.991 54 K HA -0.091 4.241 4.320 0.020 0.000 0.207 54 K C 1.290 177.902 176.600 0.020 0.000 1.045 54 K CA 1.213 57.508 56.287 0.013 0.000 0.937 54 K CB 0.653 33.169 32.500 0.026 0.000 0.720 54 K HN -0.300 7.810 8.250 -0.013 0.132 0.438 55 G N -4.717 104.069 108.800 -0.024 0.000 4.258 55 G HA2 -0.027 3.946 3.960 0.022 0.000 0.208 55 G HA3 -0.027 3.998 3.960 0.109 0.000 0.208 55 G C -1.186 173.597 174.900 -0.195 0.000 0.777 55 G CA 0.089 45.192 45.100 0.005 0.000 0.836 55 G HN -0.118 8.126 8.290 -0.077 0.000 0.499 56 V N 3.942 123.542 119.914 -0.524 0.000 2.304 56 V HA -0.288 2.291 4.120 -2.568 0.000 0.239 56 V C -0.319 175.485 176.094 -0.483 0.000 1.201 56 V CA 1.123 62.753 62.300 -1.117 0.000 1.254 56 V CB -1.212 30.137 31.823 -0.790 0.000 1.335 56 V HN 0.013 8.014 8.190 -0.315 0.000 0.491 57 L N 5.707 126.755 121.223 -0.291 0.000 2.446 57 L HA 0.023 4.306 4.340 -0.094 0.000 0.219 57 L C -0.419 176.418 176.870 -0.054 0.000 1.116 57 L CA -0.652 54.130 54.840 -0.096 0.000 0.844 57 L CB -0.585 41.469 42.059 -0.007 0.000 0.970 57 L HN -0.174 7.877 8.230 -0.271 0.017 0.457 58 A N -0.577 122.220 122.820 -0.038 0.000 2.438 58 A HA -0.042 4.297 4.320 0.030 0.000 0.280 58 A C 0.912 178.484 177.584 -0.020 0.000 1.160 58 A CA 0.032 52.081 52.037 0.020 0.000 0.821 58 A CB -0.168 18.900 19.000 0.114 0.000 1.101 58 A HN -0.726 7.337 8.150 -0.081 0.038 0.515 59 L N 4.188 125.403 121.223 -0.013 0.000 2.189 59 L HA -0.307 4.016 4.340 -0.029 0.000 0.214 59 L C 2.221 179.080 176.870 -0.018 0.000 1.097 59 L CA 2.680 57.509 54.840 -0.019 0.000 0.764 59 L CB -0.566 41.486 42.059 -0.011 0.000 0.900 59 L HN 0.225 8.453 8.230 -0.004 0.000 0.436 60 G N -3.179 105.618 108.800 -0.004 0.000 2.396 60 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.214 60 G HA3 -0.272 3.691 3.960 0.005 0.000 0.214 60 G C 0.015 174.912 174.900 -0.004 0.000 1.166 60 G CA 1.133 46.231 45.100 -0.003 0.000 0.793 60 G HN 0.042 8.303 8.290 0.005 0.032 0.533 61 A N 2.212 125.044 122.820 0.020 0.000 1.854 61 A HA -0.268 4.077 4.320 0.040 0.000 0.214 61 A C 1.635 179.197 177.584 -0.036 0.000 1.192 61 A CA 2.383 54.445 52.037 0.043 0.000 0.611 61 A CB -0.107 19.024 19.000 0.218 0.000 0.832 61 A HN -0.866 7.203 8.150 0.032 0.100 0.442 62 R N -2.703 117.745 120.500 -0.087 0.000 2.075 62 R HA -0.351 3.925 4.340 -0.108 0.000 0.230 62 R C 2.095 178.335 176.300 -0.100 0.000 1.140 62 R CA 3.233 59.271 56.100 -0.103 0.000 0.928 62 R CB -0.784 29.455 30.300 -0.101 0.000 0.834 62 R HN 0.330 8.545 8.270 -0.092 0.000 0.429 63 R N -1.729 118.730 120.500 -0.068 0.000 2.226 63 R HA -0.300 4.010 4.340 -0.049 0.000 0.246 63 R C 1.510 177.754 176.300 -0.092 0.000 1.161 63 R CA 2.670 58.734 56.100 -0.061 0.000 0.997 63 R CB -0.617 29.661 30.300 -0.036 0.000 0.870 63 R HN -0.406 7.830 8.270 -0.056 0.000 0.465 64 K N -1.266 119.074 120.400 -0.100 0.000 2.076 64 K HA -0.138 4.128 4.320 -0.090 0.000 0.204 64 K C 2.280 178.760 176.600 -0.200 0.000 1.051 64 K CA 2.214 58.434 56.287 -0.111 0.000 0.949 64 K CB -0.081 32.374 32.500 -0.074 0.000 0.726 64 K HN -0.638 7.412 8.250 -0.083 0.150 0.443 65 L N 0.371 121.422 121.223 -0.286 0.000 2.187 65 L HA -0.328 3.788 4.340 -0.373 0.000 0.213 65 L C 1.567 177.802 176.870 -1.058 0.000 1.100 65 L CA 3.134 57.637 54.840 -0.562 0.000 0.765 65 L CB -0.074 41.671 42.059 -0.524 0.000 0.904 65 L HN -0.107 7.897 8.230 -0.210 0.100 0.437 66 L N -2.822 118.001 121.223 -0.666 0.000 2.265 66 L HA -0.418 3.674 4.340 -0.412 0.000 0.215 66 L C 1.934 178.727 176.870 -0.128 0.000 1.117 66 L CA 2.945 57.574 54.840 -0.352 0.000 0.782 66 L CB -0.722 41.295 42.059 -0.069 0.000 0.914 66 L HN -0.395 7.449 8.230 -0.414 0.137 0.441 67 K N -0.591 119.722 120.400 -0.144 0.000 2.116 67 K HA -0.207 4.114 4.320 0.002 0.000 0.203 67 K C 1.529 178.143 176.600 0.022 0.000 1.052 67 K CA 2.688 58.952 56.287 -0.038 0.000 0.952 67 K CB -0.137 32.333 32.500 -0.050 0.000 0.729 67 K HN 0.051 7.992 8.250 -0.213 0.181 0.446 68 A N -0.940 121.869 122.820 -0.018 0.000 1.968 68 A HA -0.080 4.314 4.320 0.123 0.000 0.217 68 A C 2.577 180.451 177.584 0.484 0.000 1.169 68 A CA 2.767 54.894 52.037 0.150 0.000 0.638 68 A CB -0.831 18.175 19.000 0.011 0.000 0.812 68 A HN -0.751 7.201 8.150 -0.161 0.101 0.446 69 F N -2.162 117.981 119.950 0.321 0.000 2.171 69 F HA -0.289 4.452 4.527 0.357 0.000 0.300 69 F C 2.615 178.551 175.800 0.227 0.000 1.090 69 F CA 0.879 59.053 58.000 0.291 0.000 1.293 69 F CB -1.066 38.058 39.000 0.206 0.000 1.013 69 F HN 0.163 8.408 8.300 0.093 0.111 0.486 70 G N -1.049 107.958 108.800 0.344 0.000 2.394 70 G HA2 -0.303 3.775 3.960 0.198 0.000 0.214 70 G HA3 -0.303 3.740 3.960 0.138 0.000 0.214 70 G C 0.851 175.844 174.900 0.155 0.000 1.176 70 G CA 1.898 47.119 45.100 0.202 0.000 0.786 70 G HN -0.677 7.779 8.290 0.300 0.013 0.533 71 I N 2.145 122.808 120.570 0.154 0.000 2.248 71 I HA -0.548 3.585 4.170 -0.062 0.000 0.248 71 I C 1.849 178.098 176.117 0.220 0.000 1.107 71 I CA 3.698 65.063 61.300 0.109 0.000 1.373 71 I CB -0.140 37.969 38.000 0.181 0.000 1.055 71 I HN -0.779 7.535 8.210 0.172 0.000 0.418 72 V N -0.077 120.042 119.914 0.341 0.000 2.323 72 V HA -0.485 3.869 4.120 0.390 0.000 0.244 72 V C 2.175 178.472 176.094 0.340 0.000 1.041 72 V CA 4.019 66.550 62.300 0.385 0.000 1.025 72 V CB -0.106 31.999 31.823 0.470 0.000 0.656 72 V HN -0.771 7.623 8.190 0.373 0.020 0.451 73 I N 0.196 120.950 120.570 0.306 0.000 2.099 73 I HA -0.688 3.677 4.170 0.325 0.000 0.239 73 I C 1.578 177.807 176.117 0.188 0.000 1.066 73 I CA 4.561 66.023 61.300 0.271 0.000 1.324 73 I CB -0.365 37.780 38.000 0.241 0.000 1.037 73 I HN -0.456 7.872 8.210 0.313 0.070 0.401 74 D N -0.310 120.135 120.400 0.074 0.000 2.103 74 D HA -0.389 4.261 4.640 0.018 0.000 0.190 74 D C 2.705 179.018 176.300 0.021 0.000 0.997 74 D CA 3.952 57.934 54.000 -0.031 0.000 0.833 74 D CB 0.198 40.869 40.800 -0.215 0.000 0.961 74 D HN -0.060 8.347 8.370 0.062 0.000 0.447 75 Y N -1.534 118.844 120.300 0.130 0.000 2.274 75 Y HA -0.313 4.295 4.550 0.096 0.000 0.290 75 Y C 1.995 177.983 175.900 0.146 0.000 1.145 75 Y CA 2.109 60.277 58.100 0.113 0.000 1.203 75 Y CB -0.591 37.923 38.460 0.089 0.000 0.984 75 Y HN -0.628 7.600 8.280 -0.088 0.000 0.533 76 K N -0.072 120.527 120.400 0.332 0.000 2.155 76 K HA -0.327 4.231 4.320 0.397 0.000 0.203 76 K C 1.925 178.733 176.600 0.345 0.000 1.052 76 K CA 2.899 59.408 56.287 0.370 0.000 0.948 76 K CB -0.423 32.325 32.500 0.414 0.000 0.728 76 K HN 0.122 8.342 8.250 0.312 0.217 0.448 77 E N -2.233 118.115 120.200 0.247 0.000 2.216 77 E HA -0.134 4.340 4.350 0.206 0.000 0.192 77 E C 1.955 178.653 176.600 0.163 0.000 0.988 77 E CA 1.836 58.349 56.400 0.189 0.000 0.834 77 E CB 0.221 29.998 29.700 0.129 0.000 0.772 77 E HN 0.115 8.362 8.360 0.222 0.246 0.479 78 R N -3.228 117.378 120.500 0.178 0.000 2.356 78 R HA 0.094 4.507 4.340 0.122 0.000 0.234 78 R C -1.242 175.151 176.300 0.155 0.000 0.929 78 R CA -0.529 55.666 56.100 0.158 0.000 1.084 78 R CB -0.172 30.240 30.300 0.187 0.000 1.105 78 R HN -0.402 7.845 8.270 0.208 0.147 0.515 79 D N -3.160 117.346 120.400 0.176 0.000 2.911 79 D HA -0.340 4.404 4.640 0.174 0.000 0.227 79 D C -0.155 176.220 176.300 0.125 0.000 1.164 79 D CA 1.330 55.415 54.000 0.141 0.000 0.782 79 D CB -0.811 40.036 40.800 0.077 0.000 1.094 79 D HN -0.462 7.840 8.370 0.213 0.195 0.425 80 L N -4.077 117.243 121.223 0.163 0.000 2.418 80 L HA -0.130 4.248 4.340 0.064 0.000 0.218 80 L C -0.007 176.903 176.870 0.066 0.000 1.125 80 L CA 0.879 55.781 54.840 0.103 0.000 0.835 80 L CB 0.873 43.008 42.059 0.127 0.000 0.953 80 L HN -0.065 8.258 8.230 0.218 0.037 0.454 81 I N -1.413 119.235 120.570 0.130 0.000 2.359 81 I HA -0.022 4.144 4.170 -0.006 0.000 0.294 81 I C -1.254 174.949 176.117 0.143 0.000 0.987 81 I CA -1.127 60.224 61.300 0.084 0.000 1.225 81 I CB 1.435 39.451 38.000 0.026 0.000 1.366 81 I HN -0.994 7.297 8.210 0.208 0.043 0.466 82 D N 5.496 125.932 120.400 0.060 0.000 2.493 82 D HA -0.191 4.463 4.640 0.024 0.000 0.240 82 D C 1.287 177.664 176.300 0.129 0.000 1.142 82 D CA 1.224 55.256 54.000 0.054 0.000 0.872 82 D CB 1.327 42.139 40.800 0.020 0.000 1.173 82 D HN 0.217 8.587 8.370 0.000 0.000 0.467 83 R N 5.825 126.308 120.500 -0.029 0.000 2.303 83 R HA -0.217 3.758 4.340 -0.608 0.000 0.225 83 R C 0.902 177.250 176.300 0.080 0.000 1.114 83 R CA 1.761 57.739 56.100 -0.204 0.000 1.007 83 R CB -0.737 29.376 30.300 -0.313 0.000 0.861 83 R HN 0.422 8.656 8.270 -0.062 0.000 0.471 84 S N -1.192 114.568 115.700 0.100 0.000 2.383 84 S HA -0.233 4.289 4.470 0.087 0.000 0.227 84 S C 0.965 175.682 174.600 0.195 0.000 1.026 84 S CA 2.633 60.899 58.200 0.110 0.000 0.981 84 S CB 0.191 63.426 63.200 0.059 0.000 0.818 84 S HN -0.196 8.373 8.310 0.064 -0.221 0.472 85 A N 1.439 124.412 122.820 0.255 0.000 1.902 85 A HA -0.190 4.245 4.320 0.193 0.000 0.217 85 A C 1.504 179.494 177.584 0.676 0.000 1.181 85 A CA 1.835 54.055 52.037 0.305 0.000 0.623 85 A CB -0.064 18.892 19.000 -0.073 0.000 0.818 85 A HN -0.560 7.609 8.150 0.224 0.116 0.443 86 Y N 0.000 120.588 120.300 0.480 0.000 2.660 86 Y HA 0.000 4.712 4.550 0.270 0.000 0.201 86 Y CA 0.000 58.274 58.100 0.290 0.000 1.940 86 Y CB 0.000 38.557 38.460 0.162 0.000 1.050 86 Y HN 0.000 8.939 8.280 1.098 0.000 0.758