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 2k8s_1_B DATA FIRST_RESID 1 DATA SEQUENCE VASKAIFYHA GCPVCVSAEQ AVANAIDPSK YTVEIVHLGT DKARIAEAEK DATA SEQUENCE AGVKSVPALV IDGAAFHINF GAGIDDLKGS 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 V HA 0.000 4.104 4.120 -0.026 0.000 0.244 1 V C 0.000 176.037 176.094 -0.096 0.000 1.182 1 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 A N 0.327 123.119 122.820 -0.047 0.000 2.897 2 A HA 0.494 4.914 4.320 -0.125 -0.175 0.230 2 A C 0.341 177.949 177.584 0.040 0.000 0.896 2 A CA -0.376 51.633 52.037 -0.047 0.000 1.114 2 A CB 0.558 19.539 19.000 -0.033 0.000 1.230 2 A HN 0.085 8.231 8.150 -0.006 0.000 0.481 3 S N -0.525 115.242 115.700 0.112 0.000 2.573 3 S HA -0.087 4.451 4.470 0.112 0.000 0.277 3 S C -0.965 173.772 174.600 0.228 0.000 1.346 3 S CA -0.222 58.082 58.200 0.175 0.000 1.034 3 S CB 0.911 64.238 63.200 0.212 0.000 0.879 3 S HN -0.162 8.205 8.310 0.095 0.000 0.528 4 K N -1.748 118.741 120.400 0.149 0.000 2.144 4 K HA 0.266 4.819 4.320 0.148 -0.145 0.270 4 K C -0.749 175.922 176.600 0.118 0.000 1.005 4 K CA -0.782 55.582 56.287 0.130 0.000 0.932 4 K CB 1.438 33.987 32.500 0.083 0.000 1.021 4 K HN -0.012 8.308 8.250 0.116 0.000 0.462 5 A N 3.119 126.006 122.820 0.112 0.000 2.249 5 A HA 0.817 5.393 4.320 0.060 -0.220 0.314 5 A C -1.273 176.377 177.584 0.110 0.000 1.290 5 A CA -2.248 49.839 52.037 0.083 0.000 0.893 5 A CB 1.791 20.826 19.000 0.058 0.000 1.165 5 A HN 0.704 8.804 8.150 0.127 0.126 0.530 6 I N 4.604 125.247 120.570 0.122 0.000 2.291 6 I HA 0.186 4.525 4.170 0.066 -0.130 0.292 6 I C -1.076 175.156 176.117 0.191 0.000 1.064 6 I CA -0.560 60.808 61.300 0.112 0.000 1.269 6 I CB 0.211 38.286 38.000 0.124 0.000 1.418 6 I HN 0.769 8.940 8.210 0.117 0.109 0.485 7 F N 10.445 130.393 119.950 -0.004 0.000 2.361 7 F HA 0.581 5.381 4.527 0.127 -0.196 0.364 7 F C -2.209 173.620 175.800 0.049 0.000 1.120 7 F CA -2.733 55.303 58.000 0.060 0.000 1.102 7 F CB 2.249 41.268 39.000 0.032 0.000 1.183 7 F HN 0.774 9.086 8.300 0.199 0.106 0.476 8 Y N 8.172 128.222 120.300 -0.418 0.000 2.313 8 Y HA 0.692 5.367 4.550 -0.145 -0.212 0.332 8 Y C -0.812 174.773 175.900 -0.524 0.000 1.071 8 Y CA -0.862 57.043 58.100 -0.325 0.000 1.169 8 Y CB 1.240 39.584 38.460 -0.194 0.000 1.192 8 Y HN 0.535 8.786 8.280 -0.049 0.000 0.487 9 H N 0.092 119.009 119.070 -0.254 0.000 2.960 9 H HA 0.377 4.800 4.556 -0.222 0.000 0.338 9 H C -2.490 172.901 175.328 0.104 0.000 1.261 9 H CA -1.501 54.449 56.048 -0.163 0.000 1.136 9 H CB 3.502 33.189 29.762 -0.125 0.000 1.875 9 H HN 0.800 9.034 8.280 -0.077 0.000 0.550 10 A N -1.526 121.334 122.820 0.067 0.000 2.624 10 A HA 0.272 4.626 4.320 0.057 0.000 0.287 10 A C 0.014 177.741 177.584 0.239 0.000 1.087 10 A CA -0.594 51.498 52.037 0.093 0.000 0.964 10 A CB 1.288 20.301 19.000 0.021 0.000 1.231 10 A HN -0.235 8.026 8.150 0.184 0.000 0.551 11 G N -0.997 107.963 108.800 0.266 0.000 2.205 11 G HA2 -0.346 3.696 3.960 0.138 0.000 0.261 11 G HA3 -0.346 3.724 3.960 0.184 0.000 0.261 11 G C 0.119 175.101 174.900 0.136 0.000 0.980 11 G CA 0.199 45.407 45.100 0.180 0.000 0.632 11 G HN -0.391 8.152 8.290 0.421 0.000 0.533 12 C N 0.942 120.319 119.300 0.128 0.000 2.702 12 C HA -0.054 4.445 4.460 0.065 0.000 0.411 12 C C 0.628 175.664 174.990 0.078 0.000 1.286 12 C CA -1.882 57.184 59.018 0.081 0.000 1.979 12 C CB -0.369 27.405 27.740 0.056 0.000 2.728 12 C HN -0.357 7.859 8.230 0.143 0.100 0.652 13 P HA -0.228 4.215 4.420 0.040 0.000 0.216 13 P C 0.691 178.023 177.300 0.054 0.000 1.150 13 P CA 2.658 65.786 63.100 0.046 0.000 0.843 13 P CB -0.175 31.547 31.700 0.036 0.000 0.787 14 V N -3.624 116.328 119.914 0.063 0.000 2.594 14 V HA -0.328 3.832 4.120 0.067 0.000 0.253 14 V C 1.983 178.147 176.094 0.116 0.000 1.069 14 V CA 2.974 65.320 62.300 0.077 0.000 1.082 14 V CB -0.487 31.378 31.823 0.070 0.000 0.680 14 V HN 0.015 8.222 8.190 0.056 0.017 0.469 15 C N -1.523 117.860 119.300 0.138 0.000 2.429 15 C HA -0.405 4.274 4.460 0.364 0.000 0.277 15 C C 1.530 176.588 174.990 0.112 0.000 1.262 15 C CA 5.330 64.478 59.018 0.216 0.000 1.733 15 C CB -1.115 26.757 27.740 0.220 0.000 2.010 15 C HN -0.048 8.102 8.230 0.116 0.150 0.483 16 V N 0.621 120.559 119.914 0.040 0.000 2.295 16 V HA -0.564 3.520 4.120 -0.060 0.000 0.246 16 V C 1.645 177.723 176.094 -0.026 0.000 1.049 16 V CA 4.695 66.984 62.300 -0.018 0.000 1.024 16 V CB -0.433 31.384 31.823 -0.010 0.000 0.648 16 V HN -0.642 7.491 8.190 0.055 0.090 0.447 17 S N 0.608 116.312 115.700 0.006 0.000 2.359 17 S HA -0.458 4.005 4.470 -0.012 0.000 0.224 17 S C 2.025 176.615 174.600 -0.016 0.000 1.035 17 S CA 3.909 62.110 58.200 0.001 0.000 1.018 17 S CB -0.357 62.858 63.200 0.025 0.000 0.876 17 S HN -0.719 7.608 8.310 0.027 0.000 0.448 18 A N 0.672 123.501 122.820 0.014 0.000 1.930 18 A HA -0.227 4.089 4.320 -0.006 0.000 0.217 18 A C 1.581 179.036 177.584 -0.214 0.000 1.175 18 A CA 3.042 55.069 52.037 -0.017 0.000 0.627 18 A CB -0.876 18.224 19.000 0.165 0.000 0.815 18 A HN -0.144 8.045 8.150 0.064 0.000 0.443 19 E N -1.430 118.601 120.200 -0.282 0.000 2.072 19 E HA -0.326 3.620 4.350 -0.673 0.000 0.191 19 E C 2.307 178.762 176.600 -0.241 0.000 0.985 19 E CA 2.487 58.638 56.400 -0.415 0.000 0.801 19 E CB 0.041 29.532 29.700 -0.348 0.000 0.750 19 E HN -0.162 8.029 8.360 -0.149 0.080 0.452 20 Q N -2.338 117.373 119.800 -0.149 0.000 2.016 20 Q HA -0.230 4.049 4.340 -0.102 0.000 0.200 20 Q C 1.621 177.566 176.000 -0.092 0.000 0.978 20 Q CA 2.439 58.181 55.803 -0.101 0.000 0.833 20 Q CB 0.327 29.026 28.738 -0.066 0.000 0.895 20 Q HN -0.029 8.165 8.270 -0.126 0.000 0.427 21 A N -2.551 120.220 122.820 -0.082 0.000 1.843 21 A HA -0.004 4.284 4.320 -0.053 0.000 0.213 21 A C 1.793 179.331 177.584 -0.076 0.000 1.239 21 A CA 2.454 54.454 52.037 -0.062 0.000 0.606 21 A CB 0.281 19.258 19.000 -0.039 0.000 0.903 21 A HN -0.385 7.716 8.150 -0.080 0.000 0.455 22 V N -0.260 119.600 119.914 -0.090 0.000 2.343 22 V HA -0.407 3.677 4.120 -0.060 0.000 0.247 22 V C 2.069 178.090 176.094 -0.121 0.000 1.051 22 V CA 3.298 65.545 62.300 -0.088 0.000 1.036 22 V CB -0.785 30.996 31.823 -0.070 0.000 0.654 22 V HN -0.461 7.675 8.190 -0.090 0.000 0.451 23 A N -3.795 118.901 122.820 -0.205 0.000 2.168 23 A HA -0.216 3.992 4.320 -0.186 0.000 0.215 23 A C 0.338 177.845 177.584 -0.128 0.000 1.152 23 A CA 2.378 54.283 52.037 -0.220 0.000 0.716 23 A CB -0.538 18.233 19.000 -0.382 0.000 0.794 23 A HN -0.260 7.742 8.150 -0.246 0.000 0.465 24 N N -3.167 115.472 118.700 -0.102 0.000 2.368 24 N HA -0.058 4.646 4.740 -0.061 0.000 0.178 24 N C 0.732 176.216 175.510 -0.042 0.000 1.076 24 N CA 1.405 54.416 53.050 -0.066 0.000 0.889 24 N CB 1.520 39.969 38.487 -0.063 0.000 1.040 24 N HN -0.619 7.532 8.380 -0.110 0.163 0.463 25 A N -0.039 122.755 122.820 -0.042 0.000 1.969 25 A HA -0.148 4.159 4.320 -0.020 0.000 0.218 25 A C -0.397 177.185 177.584 -0.003 0.000 1.169 25 A CA 2.138 54.161 52.037 -0.024 0.000 0.635 25 A CB 0.721 19.705 19.000 -0.028 0.000 0.810 25 A HN -0.237 7.786 8.150 -0.057 0.093 0.445 26 I N -1.034 119.536 120.570 -0.000 0.000 2.317 26 I HA 0.045 4.266 4.170 0.085 0.000 0.286 26 I C -1.813 174.332 176.117 0.047 0.000 1.119 26 I CA -1.197 60.135 61.300 0.053 0.000 1.228 26 I CB -1.495 36.539 38.000 0.058 0.000 1.476 26 I HN -0.488 7.705 8.210 -0.027 0.000 0.514 27 D N 3.637 124.055 120.400 0.031 0.000 2.339 27 D HA 0.204 4.842 4.640 -0.002 0.000 0.245 27 D C -0.521 175.792 176.300 0.021 0.000 1.115 27 D CA -2.337 51.669 54.000 0.010 0.000 0.917 27 D CB 0.302 41.097 40.800 -0.008 0.000 1.192 27 D HN -0.648 7.739 8.370 0.029 0.000 0.428 28 P HA -0.073 4.585 4.420 0.040 -0.213 0.231 28 P C -0.056 177.232 177.300 -0.019 0.000 1.158 28 P CA 1.307 64.414 63.100 0.012 0.000 0.763 28 P CB -0.019 31.684 31.700 0.005 0.000 0.805 29 S N -3.500 112.180 115.700 -0.034 0.000 2.453 29 S HA -0.220 4.220 4.470 -0.050 0.000 0.231 29 S C 0.956 175.490 174.600 -0.110 0.000 1.005 29 S CA 2.234 60.400 58.200 -0.057 0.000 0.949 29 S CB -0.156 63.016 63.200 -0.046 0.000 0.774 29 S HN -0.458 7.930 8.310 -0.024 -0.093 0.510 30 K N -1.706 118.610 120.400 -0.140 0.000 2.216 30 K HA 0.059 4.166 4.320 -0.356 0.000 0.207 30 K C -0.594 175.667 176.600 -0.565 0.000 1.041 30 K CA 1.635 57.715 56.287 -0.345 0.000 0.966 30 K CB 2.212 34.554 32.500 -0.263 0.000 0.955 30 K HN -0.407 7.660 8.250 -0.075 0.138 0.468 31 Y N -3.381 116.920 120.300 0.002 0.000 2.354 31 Y HA 0.481 5.178 4.550 0.014 -0.138 0.330 31 Y C 0.177 176.081 175.900 0.007 0.000 1.011 31 Y CA -1.588 56.519 58.100 0.010 0.000 1.099 31 Y CB 2.829 41.301 38.460 0.019 0.000 1.179 31 Y HN -0.176 8.124 8.280 0.033 0.000 0.442 32 T N 8.361 122.999 114.554 0.141 0.000 2.761 32 T HA -0.075 4.309 4.350 0.057 0.000 0.287 32 T C -0.677 174.077 174.700 0.089 0.000 0.931 32 T CA 1.226 63.376 62.100 0.083 0.000 1.164 32 T CB -0.159 68.743 68.868 0.057 0.000 0.876 32 T HN 0.306 8.628 8.240 0.138 0.000 0.534 33 V N 8.525 128.477 119.914 0.063 0.000 2.427 33 V HA -0.012 4.350 4.120 0.077 -0.196 0.268 33 V C -0.649 175.473 176.094 0.047 0.000 1.046 33 V CA 0.029 62.360 62.300 0.053 0.000 0.970 33 V CB 0.377 32.202 31.823 0.003 0.000 1.001 33 V HN 0.497 8.715 8.190 0.047 0.000 0.476 34 E N 9.427 129.665 120.200 0.064 0.000 2.081 34 E HA 0.227 4.599 4.350 0.037 0.000 0.276 34 E C -1.251 175.391 176.600 0.070 0.000 0.950 34 E CA -1.940 54.487 56.400 0.046 0.000 0.776 34 E CB 1.595 31.308 29.700 0.022 0.000 1.094 34 E HN 0.840 9.133 8.360 0.081 0.115 0.402 35 I N 7.134 127.757 120.570 0.088 0.000 2.363 35 I HA -0.015 4.461 4.170 0.315 -0.117 0.292 35 I C -0.237 175.954 176.117 0.122 0.000 1.075 35 I CA -1.324 60.084 61.300 0.181 0.000 1.333 35 I CB -1.465 36.627 38.000 0.154 0.000 1.415 35 I HN 0.569 8.816 8.210 0.061 0.000 0.502 36 V N 9.767 129.703 119.914 0.036 0.000 2.334 36 V HA 0.130 4.205 4.120 -0.074 0.000 0.281 36 V C -1.860 174.190 176.094 -0.073 0.000 1.016 36 V CA -1.355 60.855 62.300 -0.151 0.000 0.832 36 V CB 1.470 32.899 31.823 -0.656 0.000 0.999 36 V HN 1.049 9.166 8.190 0.060 0.108 0.439 37 H N 8.457 127.410 119.070 -0.196 0.000 2.597 37 H HA 0.280 4.445 4.556 -0.914 -0.157 0.303 37 H C 0.286 175.466 175.328 -0.248 0.000 1.057 37 H CA -2.093 53.685 56.048 -0.450 0.000 1.261 37 H CB -0.038 29.531 29.762 -0.321 0.000 1.397 37 H HN 0.609 8.928 8.280 0.066 0.000 0.461 38 L N 6.692 127.728 121.223 -0.311 0.000 2.465 38 L HA 0.065 4.448 4.340 -0.168 -0.143 0.224 38 L C 1.370 177.976 176.870 -0.439 0.000 1.145 38 L CA 1.160 55.848 54.840 -0.253 0.000 0.834 38 L CB -0.348 41.653 42.059 -0.098 0.000 0.944 38 L HN -0.025 8.072 8.230 -0.221 0.000 0.451 39 G N -2.551 105.663 108.800 -0.978 0.000 2.443 39 G HA2 -0.171 3.544 3.960 -0.409 0.000 0.219 39 G HA3 -0.171 3.125 3.960 -1.107 0.000 0.219 39 G C 0.246 174.790 174.900 -0.594 0.000 1.131 39 G CA 1.592 46.179 45.100 -0.855 0.000 0.775 39 G HN -0.450 6.919 8.290 -1.450 0.052 0.547 40 T N 0.958 115.135 114.554 -0.628 0.000 2.901 40 T HA -0.175 4.085 4.350 -0.150 0.000 0.252 40 T C -0.899 173.709 174.700 -0.152 0.000 1.035 40 T CA 2.946 64.909 62.100 -0.227 0.000 1.142 40 T CB 0.617 69.437 68.868 -0.081 0.000 0.869 40 T HN -0.646 6.891 8.240 -0.944 0.137 0.442 41 D N 0.821 121.127 120.400 -0.156 0.000 2.453 41 D HA 0.202 4.799 4.640 -0.072 0.000 0.238 41 D C -1.120 175.128 176.300 -0.087 0.000 1.088 41 D CA -0.936 53.011 54.000 -0.090 0.000 0.854 41 D CB 1.249 42.016 40.800 -0.054 0.000 1.076 41 D HN -0.657 7.586 8.370 -0.211 0.000 0.533 42 K N 7.110 127.466 120.400 -0.073 0.000 2.314 42 K HA -0.130 4.144 4.320 -0.077 0.000 0.198 42 K C 0.771 177.348 176.600 -0.038 0.000 1.045 42 K CA 1.939 58.188 56.287 -0.063 0.000 0.988 42 K CB 0.261 32.726 32.500 -0.059 0.000 0.783 42 K HN 0.439 8.650 8.250 -0.065 0.000 0.484 43 A N -2.622 120.181 122.820 -0.028 0.000 2.239 43 A HA 0.002 4.311 4.320 -0.018 0.000 0.209 43 A C 0.820 178.402 177.584 -0.004 0.000 1.171 43 A CA 1.370 53.398 52.037 -0.016 0.000 0.768 43 A CB -0.730 18.262 19.000 -0.013 0.000 0.790 43 A HN 0.096 8.227 8.150 -0.032 0.000 0.478 44 R N -2.195 118.307 120.500 0.003 0.000 2.317 44 R HA -0.007 4.357 4.340 0.040 0.000 0.208 44 R C 0.995 177.320 176.300 0.042 0.000 0.914 44 R CA 0.469 56.593 56.100 0.040 0.000 1.060 44 R CB 0.015 30.354 30.300 0.065 0.000 1.015 44 R HN -0.639 7.514 8.270 -0.011 0.110 0.498 45 I N 0.417 120.987 120.570 -0.000 0.000 2.208 45 I HA -0.538 3.606 4.170 -0.043 0.000 0.245 45 I C 0.786 176.879 176.117 -0.040 0.000 1.097 45 I CA 3.969 65.251 61.300 -0.030 0.000 1.363 45 I CB -0.292 37.686 38.000 -0.036 0.000 1.051 45 I HN -0.550 7.592 8.210 -0.009 0.063 0.413 46 A N -1.818 120.989 122.820 -0.022 0.000 1.972 46 A HA -0.254 4.300 4.320 -0.031 -0.253 0.219 46 A C 1.979 179.551 177.584 -0.021 0.000 1.169 46 A CA 2.626 54.649 52.037 -0.022 0.000 0.635 46 A CB -0.850 18.142 19.000 -0.013 0.000 0.810 46 A HN 0.041 8.176 8.150 -0.014 0.006 0.446 47 E N -1.067 119.134 120.200 0.001 0.000 2.046 47 E HA -0.296 4.063 4.350 0.015 0.000 0.190 47 E C 1.860 178.440 176.600 -0.034 0.000 0.982 47 E CA 2.292 58.706 56.400 0.023 0.000 0.800 47 E CB -0.197 29.558 29.700 0.091 0.000 0.756 47 E HN -0.181 8.065 8.360 0.013 0.123 0.449 48 A N -0.527 122.220 122.820 -0.121 0.000 1.908 48 A HA -0.354 3.551 4.320 -0.692 0.000 0.218 48 A C 2.171 179.596 177.584 -0.266 0.000 1.181 48 A CA 3.254 55.038 52.037 -0.422 0.000 0.627 48 A CB -1.013 17.669 19.000 -0.529 0.000 0.818 48 A HN -0.050 8.068 8.150 -0.052 0.000 0.445 49 E N -2.159 117.951 120.200 -0.150 0.000 2.049 49 E HA -0.444 3.846 4.350 -0.100 0.000 0.198 49 E C 2.434 178.985 176.600 -0.082 0.000 1.007 49 E CA 2.757 59.098 56.400 -0.099 0.000 0.809 49 E CB -0.091 29.571 29.700 -0.063 0.000 0.749 49 E HN -0.208 8.078 8.360 -0.124 0.000 0.450 50 K N -2.768 117.593 120.400 -0.065 0.000 2.288 50 K HA -0.183 4.113 4.320 -0.040 0.000 0.201 50 K C 1.869 178.439 176.600 -0.050 0.000 1.048 50 K CA 1.855 58.115 56.287 -0.044 0.000 0.956 50 K CB -0.201 32.285 32.500 -0.024 0.000 0.746 50 K HN -0.842 7.371 8.250 -0.062 0.000 0.461 51 A N -3.649 119.127 122.820 -0.073 0.000 2.067 51 A HA 0.008 4.308 4.320 -0.033 0.000 0.217 51 A C 0.042 177.563 177.584 -0.104 0.000 1.156 51 A CA 0.630 52.625 52.037 -0.070 0.000 0.683 51 A CB 0.035 18.997 19.000 -0.063 0.000 0.808 51 A HN -0.245 7.711 8.150 -0.097 0.136 0.455 52 G N -4.035 104.693 108.800 -0.120 0.000 2.168 52 G HA2 -0.219 3.697 3.960 -0.074 0.000 0.197 52 G HA3 -0.219 3.670 3.960 -0.119 0.000 0.197 52 G C -0.542 174.290 174.900 -0.113 0.000 0.997 52 G CA -0.514 44.522 45.100 -0.107 0.000 0.658 52 G HN -0.675 7.386 8.290 -0.123 0.156 0.513 53 V N 1.704 121.505 119.914 -0.188 0.000 2.387 53 V HA -0.330 3.698 4.120 -0.153 0.000 0.260 53 V C -0.574 175.513 176.094 -0.011 0.000 1.054 53 V CA 0.681 62.870 62.300 -0.184 0.000 0.967 53 V CB -0.788 30.713 31.823 -0.537 0.000 1.036 53 V HN -0.018 7.986 8.190 -0.237 0.044 0.481 54 K N 6.843 127.417 120.400 0.290 0.000 2.356 54 K HA 0.035 4.363 4.320 0.012 0.000 0.195 54 K C -0.289 176.311 176.600 0.000 0.000 1.037 54 K CA 1.084 57.424 56.287 0.088 0.000 1.014 54 K CB 0.893 33.392 32.500 -0.000 0.000 0.815 54 K HN 0.269 8.996 8.250 0.794 0.000 0.507 55 S N -3.372 112.383 115.700 0.092 0.000 2.550 55 S HA 0.483 5.045 4.470 -0.129 -0.170 0.270 55 S C -1.134 173.470 174.600 0.008 0.000 1.145 55 S CA -0.999 57.160 58.200 -0.068 0.000 0.852 55 S CB 3.500 66.515 63.200 -0.308 0.000 1.119 55 S HN -0.650 7.908 8.310 0.475 0.036 0.465 56 V N -2.016 117.842 119.914 -0.094 0.000 3.799 56 V HA 0.313 4.398 4.120 -0.058 0.000 0.273 56 V C -1.159 174.888 176.094 -0.078 0.000 0.973 56 V CA -2.576 59.678 62.300 -0.077 0.000 0.979 56 V CB -1.623 30.161 31.823 -0.065 0.000 1.242 56 V HN 0.868 8.884 8.190 -0.146 0.086 0.426 57 P HA -0.356 3.920 4.420 -0.368 -0.076 0.041 57 P C -1.979 175.337 177.300 0.026 0.000 0.582 57 P CA 1.501 64.553 63.100 -0.079 0.000 1.046 57 P CB -2.657 29.101 31.700 0.097 0.000 1.851 58 A N 0.363 123.121 122.820 -0.104 0.000 2.606 58 A HA 0.683 5.242 4.320 0.166 -0.139 0.293 58 A C -2.921 174.722 177.584 0.098 0.000 1.082 58 A CA -0.896 51.168 52.037 0.044 0.000 0.685 58 A CB 4.574 23.536 19.000 -0.063 0.000 1.284 58 A HN -0.122 7.766 8.150 -0.437 0.000 0.408 59 L N -4.021 117.322 121.223 0.201 0.000 2.408 59 L HA 1.044 5.789 4.340 0.293 -0.229 0.268 59 L C -1.763 175.205 176.870 0.162 0.000 0.986 59 L CA -2.117 52.885 54.840 0.269 0.000 0.820 59 L CB 3.611 45.878 42.059 0.347 0.000 1.303 59 L HN 0.892 9.123 8.230 0.168 0.100 0.411 60 V N 3.715 123.714 119.914 0.141 0.000 2.333 60 V HA 0.316 4.615 4.120 -0.012 -0.186 0.274 60 V C -0.673 175.464 176.094 0.071 0.000 1.028 60 V CA -0.336 62.002 62.300 0.064 0.000 0.851 60 V CB 0.479 32.343 31.823 0.067 0.000 1.000 60 V HN 0.966 9.137 8.190 0.192 0.134 0.456 61 I N 9.273 129.889 120.570 0.075 0.000 2.307 61 I HA 0.071 4.212 4.170 -0.050 0.000 0.289 61 I C -0.349 175.766 176.117 -0.004 0.000 1.021 61 I CA -0.470 60.830 61.300 0.000 0.000 1.224 61 I CB 0.068 38.050 38.000 -0.029 0.000 1.376 61 I HN 0.972 9.156 8.210 0.105 0.089 0.470 62 D N 6.367 126.766 120.400 -0.001 0.000 3.059 62 D HA -0.394 4.280 4.640 0.057 0.000 0.213 62 D C -0.328 175.985 176.300 0.022 0.000 1.144 62 D CA 2.009 56.029 54.000 0.033 0.000 0.975 62 D CB -0.297 40.530 40.800 0.046 0.000 1.125 62 D HN 0.630 9.003 8.370 0.005 0.000 0.412 63 G N -6.177 102.625 108.800 0.003 0.000 2.428 63 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.199 63 G HA3 -0.334 3.617 3.960 -0.014 0.000 0.199 63 G C -1.283 173.569 174.900 -0.080 0.000 1.005 63 G CA -0.277 44.810 45.100 -0.021 0.000 0.671 63 G HN -0.047 8.163 8.290 0.005 0.083 0.485 64 A N 3.415 126.169 122.820 -0.110 0.000 2.309 64 A HA 0.233 4.379 4.320 -0.289 0.000 0.290 64 A C -1.943 175.350 177.584 -0.484 0.000 1.206 64 A CA -0.680 51.175 52.037 -0.304 0.000 0.850 64 A CB 0.852 19.677 19.000 -0.293 0.000 1.118 64 A HN -0.211 7.761 8.150 -0.047 0.149 0.523 65 A N 5.514 128.018 122.820 -0.527 0.000 2.309 65 A HA 0.243 4.522 4.320 -0.299 -0.139 0.290 65 A C -1.439 175.711 177.584 -0.724 0.000 1.206 65 A CA -0.811 50.937 52.037 -0.482 0.000 0.850 65 A CB 0.607 19.383 19.000 -0.373 0.000 1.118 65 A HN 0.418 8.303 8.150 -0.442 0.000 0.523 66 F N 3.578 123.416 119.950 -0.187 0.000 2.449 66 F HA 0.221 4.698 4.527 -0.083 0.000 0.342 66 F C -1.147 174.563 175.800 -0.150 0.000 1.127 66 F CA -1.202 56.725 58.000 -0.121 0.000 0.975 66 F CB 2.874 41.856 39.000 -0.029 0.000 1.146 66 F HN 0.878 9.019 8.300 -0.071 0.116 0.444 67 H N 4.222 123.427 119.070 0.225 0.000 2.668 67 H HA 0.139 4.779 4.556 0.140 0.000 0.303 67 H C -0.195 175.250 175.328 0.196 0.000 1.074 67 H CA -0.286 55.867 56.048 0.176 0.000 1.406 67 H CB 0.336 30.201 29.762 0.171 0.000 1.442 67 H HN 0.546 8.979 8.280 0.256 0.000 0.482 68 I N 5.949 126.684 120.570 0.276 0.000 2.278 68 I HA -0.357 3.935 4.170 0.203 0.000 0.296 68 I C -0.880 175.361 176.117 0.206 0.000 1.121 68 I CA -0.004 61.432 61.300 0.227 0.000 1.267 68 I CB -1.294 36.851 38.000 0.241 0.000 1.447 68 I HN -0.062 8.301 8.210 0.256 0.000 0.509 69 N N 4.657 123.478 118.700 0.202 0.000 2.828 69 N HA -0.349 4.494 4.740 0.170 0.000 0.248 69 N C -0.933 174.742 175.510 0.276 0.000 1.044 69 N CA 1.222 54.386 53.050 0.190 0.000 0.851 69 N CB -0.149 38.421 38.487 0.139 0.000 1.136 69 N HN -0.142 8.358 8.380 0.201 0.000 0.572 70 F N -3.053 116.959 119.950 0.103 0.000 2.355 70 F HA -0.274 4.295 4.527 0.071 0.000 0.340 70 F C -0.597 175.239 175.800 0.060 0.000 1.097 70 F CA 0.634 58.671 58.000 0.062 0.000 1.174 70 F CB -1.297 37.709 39.000 0.010 0.000 1.642 70 F HN -0.351 8.081 8.300 0.326 0.064 0.791 71 G N 2.315 110.990 108.800 -0.208 0.000 2.733 71 G HA2 -0.199 3.720 3.960 -0.069 0.000 0.213 71 G HA3 -0.199 3.807 3.960 -0.114 -0.115 0.213 71 G C -1.560 173.096 174.900 -0.405 0.000 1.351 71 G CA 0.436 45.420 45.100 -0.194 0.000 0.853 71 G HN -0.114 8.121 8.290 -0.092 0.000 0.590 72 A N -0.075 122.483 122.820 -0.437 0.000 2.422 72 A HA 0.221 4.236 4.320 -0.509 0.000 0.302 72 A C -1.707 175.621 177.584 -0.427 0.000 1.041 72 A CA -0.938 50.848 52.037 -0.418 0.000 0.708 72 A CB 2.618 21.509 19.000 -0.181 0.000 1.257 72 A HN -0.728 7.113 8.150 -0.334 0.108 0.414 73 G N 1.261 109.838 108.800 -0.372 0.000 2.414 73 G HA2 -0.003 3.836 3.960 -0.202 0.000 0.236 73 G HA3 -0.003 4.064 3.960 -0.037 -0.129 0.236 73 G C 0.845 175.681 174.900 -0.107 0.000 1.293 73 G CA -0.244 44.753 45.100 -0.172 0.000 0.869 73 G HN 0.292 8.385 8.290 -0.327 0.000 0.556 74 I N 3.621 124.141 120.570 -0.083 0.000 2.493 74 I HA -0.308 3.814 4.170 -0.079 0.000 0.254 74 I C 0.885 176.972 176.117 -0.049 0.000 1.160 74 I CA 2.284 63.542 61.300 -0.070 0.000 1.445 74 I CB 0.279 38.236 38.000 -0.073 0.000 1.086 74 I HN 0.439 8.513 8.210 -0.075 0.091 0.433 75 D N -2.674 117.706 120.400 -0.033 0.000 2.349 75 D HA -0.108 4.516 4.640 -0.026 0.000 0.224 75 D C -0.078 176.212 176.300 -0.017 0.000 1.029 75 D CA 1.240 55.227 54.000 -0.021 0.000 0.879 75 D CB -0.010 40.784 40.800 -0.010 0.000 0.906 75 D HN 0.323 8.643 8.370 -0.028 0.033 0.528 76 D N -1.746 118.641 120.400 -0.023 0.000 2.249 76 D HA -0.096 4.539 4.640 -0.008 0.000 0.205 76 D C 0.971 177.256 176.300 -0.025 0.000 0.962 76 D CA 2.129 56.117 54.000 -0.019 0.000 0.860 76 D CB 0.447 41.233 40.800 -0.024 0.000 0.955 76 D HN -0.511 7.643 8.370 -0.033 0.196 0.505 77 L N -3.894 117.308 121.223 -0.034 0.000 2.592 77 L HA -0.037 4.285 4.340 -0.031 0.000 0.227 77 L C -1.054 175.797 176.870 -0.032 0.000 1.127 77 L CA -0.061 54.758 54.840 -0.036 0.000 0.884 77 L CB 0.642 42.673 42.059 -0.047 0.000 1.065 77 L HN -0.840 7.237 8.230 -0.041 0.129 0.457 78 K N -0.834 119.549 120.400 -0.028 0.000 2.318 78 K HA 0.112 4.416 4.320 -0.026 0.000 0.249 78 K C -0.772 175.817 176.600 -0.018 0.000 0.942 78 K CA -0.884 55.388 56.287 -0.025 0.000 0.808 78 K CB 2.551 35.035 32.500 -0.027 0.000 1.189 78 K HN -0.893 7.133 8.250 -0.027 0.208 0.428 79 G N 2.916 111.706 108.800 -0.017 0.000 3.372 79 G HA2 0.107 4.060 3.960 -0.011 0.000 0.178 79 G HA3 0.107 4.059 3.960 -0.012 0.000 0.178 79 G C -0.732 174.160 174.900 -0.012 0.000 1.817 79 G CA -0.126 44.966 45.100 -0.013 0.000 0.996 79 G HN 0.146 8.425 8.290 -0.018 0.000 0.559 80 S N 0.000 115.693 115.700 -0.011 0.000 2.498 80 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 80 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 80 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 80 S HN 0.000 8.304 8.310 -0.011 0.000 0.517