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 2cnr_17_A DATA FIRST_RESID 1 DATA SEQUENCE MAATQEEIVA GLAEIVNEIA GIPVEDVKLD KSFTDDLDVD SLSMVEVVVA DATA SEQUENCE AEERFDVKIP DDDVKNLKTV GDATKYILDH QA 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 4.543 4.480 0.105 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 A N 4.357 127.221 122.820 0.073 0.000 2.376 2 A HA 0.158 4.577 4.320 0.074 -0.055 0.298 2 A C -0.923 176.677 177.584 0.027 0.000 1.271 2 A CA -0.375 51.694 52.037 0.052 0.000 0.926 2 A CB -0.143 18.870 19.000 0.021 0.000 1.141 2 A HN -0.120 8.061 8.150 0.051 0.000 0.539 3 A N 6.245 129.064 122.820 -0.002 0.000 2.309 3 A HA 0.158 4.606 4.320 -0.012 -0.136 0.298 3 A C -1.178 176.330 177.584 -0.127 0.000 1.165 3 A CA -0.726 51.264 52.037 -0.078 0.000 0.821 3 A CB 1.461 20.312 19.000 -0.249 0.000 1.102 3 A HN 0.136 8.360 8.150 0.002 -0.073 0.500 4 T N 3.080 117.580 114.554 -0.091 0.000 2.865 4 T HA 0.102 4.402 4.350 -0.083 0.000 0.302 4 T C 0.604 175.238 174.700 -0.109 0.000 1.078 4 T CA -1.422 60.628 62.100 -0.084 0.000 0.942 4 T CB 0.772 69.611 68.868 -0.048 0.000 1.387 4 T HN 0.539 9.239 8.240 -0.059 -0.495 0.557 5 Q N 1.087 120.839 119.800 -0.079 0.000 2.002 5 Q HA -0.445 3.838 4.340 -0.095 0.000 0.204 5 Q C 2.038 177.990 176.000 -0.079 0.000 0.988 5 Q CA 4.842 60.597 55.803 -0.079 0.000 0.843 5 Q CB -0.353 28.355 28.738 -0.051 0.000 0.908 5 Q HN 0.425 8.659 8.270 -0.060 0.000 0.420 6 E N -2.451 117.716 120.200 -0.054 0.000 2.110 6 E HA -0.386 3.944 4.350 -0.034 0.000 0.193 6 E C 2.156 178.736 176.600 -0.033 0.000 0.988 6 E CA 2.961 59.339 56.400 -0.036 0.000 0.804 6 E CB -1.091 28.598 29.700 -0.019 0.000 0.745 6 E HN 0.518 8.850 8.360 -0.046 0.000 0.458 7 E N 0.187 120.360 120.200 -0.045 0.000 2.031 7 E HA -0.269 4.102 4.350 0.035 0.000 0.193 7 E C 2.449 178.999 176.600 -0.085 0.000 0.994 7 E CA 2.537 58.925 56.400 -0.019 0.000 0.800 7 E CB -0.365 29.327 29.700 -0.013 0.000 0.752 7 E HN -0.129 8.199 8.360 -0.054 0.000 0.447 8 I N -0.402 119.972 120.570 -0.326 0.000 2.394 8 I HA -0.310 3.016 4.170 -1.408 0.000 0.251 8 I C 1.430 177.403 176.117 -0.240 0.000 1.136 8 I CA 1.863 62.749 61.300 -0.690 0.000 1.425 8 I CB -0.412 37.154 38.000 -0.723 0.000 1.079 8 I HN 0.220 8.268 8.210 -0.271 0.000 0.425 9 V N 1.161 121.003 119.914 -0.120 0.000 2.515 9 V HA -0.477 3.616 4.120 -0.044 0.000 0.250 9 V C 0.620 176.723 176.094 0.015 0.000 1.058 9 V CA 3.754 66.026 62.300 -0.045 0.000 1.064 9 V CB -0.312 31.482 31.823 -0.048 0.000 0.675 9 V HN 0.246 8.252 8.190 -0.129 0.107 0.461 10 A N -0.152 122.692 122.820 0.039 0.000 1.929 10 A HA -0.217 4.134 4.320 0.053 0.000 0.216 10 A C 1.837 179.504 177.584 0.139 0.000 1.176 10 A CA 3.331 55.414 52.037 0.077 0.000 0.628 10 A CB -0.805 18.241 19.000 0.077 0.000 0.816 10 A HN -0.129 7.930 8.150 0.017 0.102 0.444 11 G N -1.500 107.456 108.800 0.261 0.000 2.422 11 G HA2 -0.227 4.197 3.960 0.774 0.000 0.218 11 G HA3 -0.227 3.878 3.960 0.242 0.000 0.218 11 G C 1.649 176.719 174.900 0.284 0.000 1.140 11 G CA 1.663 46.992 45.100 0.383 0.000 0.775 11 G HN -0.478 7.895 8.290 0.262 0.075 0.545 12 L N 2.400 123.754 121.223 0.217 0.000 2.044 12 L HA -0.217 4.247 4.340 0.206 0.000 0.205 12 L C 1.395 178.338 176.870 0.123 0.000 1.075 12 L CA 2.129 57.069 54.840 0.166 0.000 0.747 12 L CB -0.993 41.130 42.059 0.106 0.000 0.903 12 L HN 0.175 8.309 8.230 0.171 0.199 0.435 13 A N -0.771 122.098 122.820 0.081 0.000 1.873 13 A HA -0.465 3.880 4.320 0.042 0.000 0.218 13 A C 1.566 179.190 177.584 0.066 0.000 1.193 13 A CA 3.534 55.605 52.037 0.055 0.000 0.629 13 A CB -1.009 18.012 19.000 0.035 0.000 0.826 13 A HN 0.566 8.636 8.150 0.073 0.124 0.447 14 E N -1.986 118.257 120.200 0.071 0.000 2.097 14 E HA -0.331 4.047 4.350 0.047 0.000 0.196 14 E C 2.483 179.120 176.600 0.062 0.000 1.000 14 E CA 3.024 59.460 56.400 0.060 0.000 0.804 14 E CB -0.028 29.708 29.700 0.060 0.000 0.740 14 E HN -0.295 8.114 8.360 0.081 0.000 0.454 15 I N -2.312 118.308 120.570 0.082 0.000 2.852 15 I HA -0.247 3.958 4.170 0.058 0.000 0.264 15 I C 1.463 177.635 176.117 0.091 0.000 1.179 15 I CA 2.253 63.601 61.300 0.079 0.000 1.480 15 I CB 0.595 38.650 38.000 0.091 0.000 1.111 15 I HN -0.719 7.420 8.210 0.101 0.131 0.441 16 V N -0.668 119.316 119.914 0.118 0.000 2.871 16 V HA -0.485 3.722 4.120 0.145 0.000 0.256 16 V C 0.858 177.007 176.094 0.093 0.000 1.082 16 V CA 3.456 65.840 62.300 0.140 0.000 1.105 16 V CB -0.377 31.567 31.823 0.202 0.000 0.713 16 V HN 0.182 8.445 8.190 0.120 0.000 0.473 17 N N -0.803 117.939 118.700 0.069 0.000 2.381 17 N HA -0.251 4.517 4.740 0.047 0.000 0.182 17 N C 1.189 176.724 175.510 0.042 0.000 1.025 17 N CA 3.084 56.163 53.050 0.049 0.000 0.888 17 N CB 0.025 38.535 38.487 0.039 0.000 0.965 17 N HN -0.225 8.091 8.380 0.071 0.106 0.438 18 E N -1.686 118.541 120.200 0.045 0.000 2.208 18 E HA -0.162 4.205 4.350 0.028 0.000 0.193 18 E C 0.423 177.043 176.600 0.033 0.000 0.988 18 E CA 1.932 58.353 56.400 0.034 0.000 0.828 18 E CB 0.085 29.804 29.700 0.032 0.000 0.763 18 E HN -0.352 7.884 8.360 0.053 0.156 0.478 19 I N -1.919 118.677 120.570 0.044 0.000 2.499 19 I HA -0.249 3.937 4.170 0.027 0.000 0.243 19 I C 1.092 177.232 176.117 0.039 0.000 1.085 19 I CA 2.008 63.332 61.300 0.039 0.000 1.422 19 I CB 0.763 38.792 38.000 0.048 0.000 1.165 19 I HN -0.422 7.630 8.210 0.057 0.193 0.440 20 A N -1.432 121.419 122.820 0.052 0.000 1.962 20 A HA 0.168 4.510 4.320 0.036 0.000 0.202 20 A C -0.767 176.841 177.584 0.039 0.000 2.303 20 A CA 0.311 52.375 52.037 0.046 0.000 1.341 20 A CB 1.572 20.608 19.000 0.060 0.000 1.044 20 A HN 0.261 8.449 8.150 0.064 0.000 0.583 21 G N -1.610 107.215 108.800 0.042 0.000 4.154 21 G HA2 -0.120 3.855 3.960 0.026 0.000 0.228 21 G HA3 -0.120 3.859 3.960 0.031 0.000 0.228 21 G C -1.397 173.519 174.900 0.026 0.000 2.157 21 G CA 0.549 45.667 45.100 0.031 0.000 1.088 21 G HN 0.012 8.333 8.290 0.052 0.000 0.506 22 I N 1.797 122.384 120.570 0.029 0.000 2.452 22 I HA 0.144 4.320 4.170 0.010 0.000 0.287 22 I C -1.882 174.243 176.117 0.012 0.000 1.079 22 I CA -4.377 56.932 61.300 0.014 0.000 1.387 22 I CB -0.208 37.793 38.000 0.002 0.000 1.404 22 I HN -0.285 7.950 8.210 0.041 0.000 0.522 23 P HA -0.024 4.402 4.420 0.011 0.000 0.266 23 P C 0.438 177.741 177.300 0.005 0.000 1.195 23 P CA -0.552 62.553 63.100 0.007 0.000 0.768 23 P CB 0.478 32.180 31.700 0.004 0.000 0.838 24 V N 0.495 120.414 119.914 0.010 0.000 2.688 24 V HA -0.289 3.838 4.120 0.012 0.000 0.256 24 V C 0.221 176.317 176.094 0.003 0.000 1.084 24 V CA 2.513 64.819 62.300 0.010 0.000 1.103 24 V CB 0.183 32.017 31.823 0.018 0.000 0.688 24 V HN 0.197 8.394 8.190 0.012 0.000 0.480 25 E N -2.207 117.993 120.200 0.000 0.000 2.371 25 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 25 E C 0.087 176.681 176.600 -0.010 0.000 1.012 25 E CA 1.289 57.687 56.400 -0.004 0.000 0.860 25 E CB -0.284 29.415 29.700 -0.002 0.000 0.811 25 E HN -0.103 8.213 8.360 0.002 0.046 0.502 26 D N -2.008 118.384 120.400 -0.013 0.000 2.379 26 D HA 0.059 4.687 4.640 -0.019 0.000 0.208 26 D C -0.590 175.690 176.300 -0.035 0.000 1.065 26 D CA 0.468 54.456 54.000 -0.020 0.000 0.848 26 D CB 1.500 42.290 40.800 -0.016 0.000 0.949 26 D HN -0.134 8.039 8.370 -0.009 0.191 0.509 27 V N 1.466 121.358 119.914 -0.036 0.000 2.450 27 V HA -0.255 3.816 4.120 -0.082 0.000 0.281 27 V C -1.063 174.993 176.094 -0.064 0.000 1.019 27 V CA 1.235 63.499 62.300 -0.059 0.000 1.062 27 V CB -0.964 30.831 31.823 -0.046 0.000 0.979 27 V HN -0.729 7.399 8.190 -0.023 0.047 0.477 28 K N 5.090 125.438 120.400 -0.087 0.000 2.509 28 K HA 0.147 4.431 4.320 -0.060 0.000 0.266 28 K C 0.107 176.651 176.600 -0.094 0.000 0.987 28 K CA -1.743 54.500 56.287 -0.073 0.000 0.868 28 K CB 2.904 35.370 32.500 -0.056 0.000 1.421 28 K HN -0.421 7.760 8.250 -0.115 0.000 0.444 29 L N -0.531 120.649 121.223 -0.071 0.000 2.622 29 L HA -0.091 4.281 4.340 -0.087 -0.085 0.233 29 L C 0.795 177.628 176.870 -0.062 0.000 1.156 29 L CA 1.466 56.266 54.840 -0.067 0.000 0.866 29 L CB -0.304 41.730 42.059 -0.042 0.000 0.980 29 L HN 0.510 8.706 8.230 -0.056 0.000 0.448 30 D N -4.051 116.313 120.400 -0.060 0.000 2.366 30 D HA -0.011 4.606 4.640 -0.037 0.000 0.205 30 D C -0.724 175.544 176.300 -0.054 0.000 1.022 30 D CA 1.154 55.126 54.000 -0.046 0.000 0.868 30 D CB 0.443 41.222 40.800 -0.035 0.000 0.953 30 D HN 0.187 8.418 8.370 -0.064 0.101 0.514 31 K N -0.669 119.682 120.400 -0.081 0.000 2.130 31 K HA 0.198 4.561 4.320 -0.054 -0.075 0.268 31 K C -1.162 175.374 176.600 -0.108 0.000 0.983 31 K CA -0.815 55.423 56.287 -0.082 0.000 0.893 31 K CB 1.914 34.363 32.500 -0.086 0.000 1.066 31 K HN -0.869 7.321 8.250 -0.100 0.000 0.450 32 S N 1.754 117.420 115.700 -0.056 0.000 2.523 32 S HA 0.139 4.673 4.470 -0.022 -0.078 0.275 32 S C 0.791 175.400 174.600 0.016 0.000 1.281 32 S CA -1.446 56.745 58.200 -0.016 0.000 1.050 32 S CB 1.036 64.248 63.200 0.019 0.000 0.937 32 S HN 0.709 9.473 8.310 -0.036 -0.476 0.492 33 F N 8.034 127.986 119.950 0.003 0.000 2.095 33 F HA -0.275 4.257 4.527 0.008 0.000 0.298 33 F C 1.452 177.254 175.800 0.003 0.000 1.104 33 F CA 3.550 61.553 58.000 0.005 0.000 1.232 33 F CB -0.001 39.003 39.000 0.005 0.000 0.987 33 F HN 0.523 8.880 8.300 0.150 0.033 0.475 34 T N -4.144 110.541 114.554 0.218 0.000 2.904 34 T HA -0.170 4.439 4.350 0.104 -0.196 0.267 34 T C 1.468 176.216 174.700 0.079 0.000 1.059 34 T CA 2.889 65.058 62.100 0.114 0.000 1.137 34 T CB -0.212 68.700 68.868 0.074 0.000 0.879 34 T HN -0.536 7.836 8.240 0.220 0.000 0.467 35 D N 1.113 121.555 120.400 0.069 0.000 2.394 35 D HA -0.097 4.565 4.640 0.036 0.000 0.237 35 D C 1.399 177.720 176.300 0.035 0.000 1.028 35 D CA 2.764 56.788 54.000 0.040 0.000 0.937 35 D CB 1.138 41.953 40.800 0.026 0.000 1.072 35 D HN -0.654 7.642 8.370 0.079 0.121 0.457 36 D N -0.356 120.059 120.400 0.024 0.000 2.120 36 D HA -0.115 4.530 4.640 0.010 0.000 0.202 36 D C 1.976 178.289 176.300 0.023 0.000 0.972 36 D CA 2.404 56.410 54.000 0.009 0.000 0.837 36 D CB 0.521 41.310 40.800 -0.019 0.000 0.989 36 D HN -0.176 8.112 8.370 0.020 0.094 0.469 37 L N -2.285 118.964 121.223 0.044 0.000 2.362 37 L HA -0.056 4.312 4.340 0.046 0.000 0.219 37 L C -0.369 176.563 176.870 0.104 0.000 1.134 37 L CA 1.030 55.922 54.840 0.087 0.000 0.807 37 L CB -0.477 41.707 42.059 0.209 0.000 0.927 37 L HN 0.022 8.279 8.230 0.044 0.000 0.447 38 D N -5.205 115.247 120.400 0.086 0.000 2.723 38 D HA -0.323 4.350 4.640 0.055 0.000 0.236 38 D C -1.315 175.029 176.300 0.073 0.000 1.138 38 D CA 0.980 55.019 54.000 0.065 0.000 0.676 38 D CB -0.685 40.142 40.800 0.045 0.000 1.069 38 D HN -0.572 7.783 8.370 0.079 0.062 0.430 39 V N -1.591 118.384 119.914 0.102 0.000 2.581 39 V HA 0.173 4.325 4.120 0.053 0.000 0.303 39 V C -1.667 174.441 176.094 0.023 0.000 1.041 39 V CA -1.952 60.392 62.300 0.073 0.000 0.907 39 V CB 2.976 34.873 31.823 0.122 0.000 0.994 39 V HN -0.494 7.774 8.190 0.130 0.000 0.442 40 D N 6.597 126.991 120.400 -0.010 0.000 2.387 40 D HA 0.164 4.796 4.640 -0.012 0.000 0.251 40 D C 0.915 177.176 176.300 -0.065 0.000 1.141 40 D CA -0.140 53.844 54.000 -0.026 0.000 0.987 40 D CB 1.615 42.402 40.800 -0.021 0.000 1.116 40 D HN 0.186 8.550 8.370 -0.009 0.000 0.491 41 S N 0.010 115.675 115.700 -0.058 0.000 2.359 41 S HA -0.377 4.031 4.470 -0.102 0.000 0.223 41 S C 2.026 176.569 174.600 -0.094 0.000 1.039 41 S CA 3.660 61.812 58.200 -0.079 0.000 1.042 41 S CB -0.166 63.003 63.200 -0.052 0.000 0.915 41 S HN 0.263 8.550 8.310 -0.038 0.000 0.439 42 L N 0.617 121.800 121.223 -0.066 0.000 2.072 42 L HA -0.055 4.247 4.340 -0.063 0.000 0.205 42 L C 1.016 177.845 176.870 -0.069 0.000 1.079 42 L CA 2.415 57.219 54.840 -0.060 0.000 0.752 42 L CB -0.699 41.337 42.059 -0.038 0.000 0.906 42 L HN -0.103 8.096 8.230 -0.051 0.000 0.436 43 S N -0.512 115.151 115.700 -0.063 0.000 2.369 43 S HA -0.430 4.017 4.470 -0.038 0.000 0.225 43 S C 2.161 176.706 174.600 -0.091 0.000 1.043 43 S CA 3.923 62.090 58.200 -0.056 0.000 1.074 43 S CB -0.347 62.832 63.200 -0.036 0.000 0.962 43 S HN -0.191 8.086 8.310 -0.054 0.000 0.433 44 M N -0.451 119.043 119.600 -0.176 0.000 2.086 44 M HA -0.316 4.024 4.480 -0.232 0.000 0.261 44 M C 1.857 178.016 176.300 -0.234 0.000 1.067 44 M CA 3.570 58.678 55.300 -0.320 0.000 1.116 44 M CB -0.188 31.943 32.600 -0.781 0.000 1.348 44 M HN -0.339 7.845 8.290 -0.176 0.000 0.407 45 V N 0.107 119.907 119.914 -0.189 0.000 2.546 45 V HA -0.502 3.547 4.120 -0.117 0.000 0.254 45 V C 2.451 178.506 176.094 -0.065 0.000 1.076 45 V CA 4.838 67.070 62.300 -0.114 0.000 1.087 45 V CB -0.832 30.939 31.823 -0.088 0.000 0.674 45 V HN -0.371 7.703 8.190 -0.194 0.000 0.470 46 E N 0.568 120.732 120.200 -0.059 0.000 2.005 46 E HA -0.315 4.020 4.350 -0.025 0.000 0.191 46 E C 2.136 178.726 176.600 -0.017 0.000 0.987 46 E CA 3.202 59.583 56.400 -0.031 0.000 0.814 46 E CB 0.246 29.930 29.700 -0.027 0.000 0.772 46 E HN -0.172 7.994 8.360 -0.076 0.149 0.453 47 V N -0.937 118.969 119.914 -0.013 0.000 3.052 47 V HA -0.137 3.990 4.120 0.011 0.000 0.254 47 V C 2.375 178.487 176.094 0.031 0.000 1.100 47 V CA 3.212 65.519 62.300 0.011 0.000 1.112 47 V CB -0.291 31.544 31.823 0.021 0.000 0.738 47 V HN -0.469 7.706 8.190 -0.025 0.000 0.469 48 V N -0.308 119.615 119.914 0.015 0.000 2.719 48 V HA -0.282 3.904 4.120 0.109 0.000 0.252 48 V C 1.830 177.960 176.094 0.059 0.000 1.065 48 V CA 2.983 65.317 62.300 0.057 0.000 1.086 48 V CB -1.032 30.800 31.823 0.015 0.000 0.700 48 V HN 0.436 8.488 8.190 -0.027 0.122 0.467 49 V N 1.364 121.292 119.914 0.023 0.000 2.427 49 V HA -0.335 4.011 4.120 0.051 -0.196 0.248 49 V C 1.242 177.360 176.094 0.040 0.000 1.051 49 V CA 3.780 66.100 62.300 0.033 0.000 1.048 49 V CB -0.607 31.223 31.823 0.012 0.000 0.666 49 V HN -0.699 7.489 8.190 -0.004 0.000 0.456 50 A N -1.567 121.271 122.820 0.029 0.000 2.070 50 A HA -0.234 4.093 4.320 0.013 0.000 0.220 50 A C 1.155 178.762 177.584 0.037 0.000 1.159 50 A CA 2.639 54.689 52.037 0.022 0.000 0.656 50 A CB -0.826 18.181 19.000 0.012 0.000 0.800 50 A HN -0.511 7.582 8.150 0.021 0.070 0.453 51 A N -2.436 120.433 122.820 0.081 0.000 1.935 51 A HA -0.198 4.185 4.320 0.106 0.000 0.214 51 A C 1.387 179.114 177.584 0.237 0.000 1.178 51 A CA 2.253 54.379 52.037 0.149 0.000 0.640 51 A CB -0.163 18.951 19.000 0.191 0.000 0.825 51 A HN -0.510 7.575 8.150 0.079 0.113 0.447 52 E N -1.523 118.786 120.200 0.182 0.000 2.047 52 E HA -0.295 4.216 4.350 0.267 0.000 0.191 52 E C 2.558 179.260 176.600 0.170 0.000 0.987 52 E CA 2.664 59.181 56.400 0.196 0.000 0.799 52 E CB -0.323 29.452 29.700 0.125 0.000 0.752 52 E HN -0.233 8.113 8.360 0.132 0.093 0.449 53 E N -0.586 119.668 120.200 0.090 0.000 2.268 53 E HA -0.190 4.411 4.350 0.056 -0.217 0.195 53 E C 2.133 178.737 176.600 0.007 0.000 0.995 53 E CA 1.946 58.374 56.400 0.047 0.000 0.836 53 E CB -0.236 29.477 29.700 0.022 0.000 0.763 53 E HN -0.214 8.192 8.360 0.077 0.000 0.491 54 R N -2.027 118.446 120.500 -0.045 0.000 2.280 54 R HA -0.167 4.074 4.340 -0.164 0.000 0.207 54 R C 0.409 176.468 176.300 -0.402 0.000 1.043 54 R CA 1.837 57.800 56.100 -0.228 0.000 1.006 54 R CB -0.374 29.736 30.300 -0.317 0.000 0.885 54 R HN -0.723 7.418 8.270 0.005 0.133 0.467 55 F N -2.162 117.793 119.950 0.009 0.000 2.668 55 F HA 0.197 4.728 4.527 0.006 0.000 0.301 55 F C -1.475 174.326 175.800 0.002 0.000 1.106 55 F CA -0.571 57.432 58.000 0.006 0.000 1.289 55 F CB 0.762 39.767 39.000 0.009 0.000 1.006 55 F HN -0.540 7.675 8.300 0.144 0.172 0.535 56 D N -4.972 115.489 120.400 0.103 0.000 2.981 56 D HA -0.345 4.372 4.640 0.035 -0.056 0.223 56 D C -1.301 175.038 176.300 0.066 0.000 1.151 56 D CA 1.679 55.717 54.000 0.063 0.000 0.827 56 D CB -1.238 39.593 40.800 0.052 0.000 1.101 56 D HN -0.049 8.145 8.370 0.052 0.207 0.426 57 V N -0.229 119.735 119.914 0.083 0.000 2.815 57 V HA 0.260 4.400 4.120 0.033 0.000 0.314 57 V C -2.412 173.705 176.094 0.039 0.000 1.064 57 V CA -2.339 59.991 62.300 0.050 0.000 0.952 57 V CB 3.346 35.193 31.823 0.040 0.000 1.020 57 V HN -0.743 7.481 8.190 0.119 0.037 0.439 58 K N 5.891 126.301 120.400 0.016 0.000 2.541 58 K HA 0.673 5.185 4.320 0.032 -0.173 0.250 58 K C -0.965 175.640 176.600 0.009 0.000 0.950 58 K CA -1.533 54.766 56.287 0.019 0.000 0.805 58 K CB 1.500 34.011 32.500 0.019 0.000 1.166 58 K HN -0.148 8.105 8.250 0.005 0.000 0.430 59 I N -1.498 119.094 120.570 0.038 0.000 3.023 59 I HA 0.554 4.757 4.170 0.055 0.000 0.312 59 I C -2.487 173.675 176.117 0.075 0.000 1.056 59 I CA -3.563 57.787 61.300 0.083 0.000 1.033 59 I CB 1.381 39.517 38.000 0.227 0.000 1.233 59 I HN 0.871 9.641 8.210 0.049 -0.531 0.462 60 P HA 0.083 4.519 4.420 0.027 0.000 0.267 60 P C -0.029 177.287 177.300 0.027 0.000 1.209 60 P CA -0.042 63.081 63.100 0.038 0.000 0.763 60 P CB 0.452 32.167 31.700 0.024 0.000 0.816 61 D N 4.589 124.996 120.400 0.012 0.000 2.149 61 D HA -0.445 4.197 4.640 0.003 0.000 0.194 61 D C 2.017 178.305 176.300 -0.019 0.000 1.001 61 D CA 4.159 58.157 54.000 -0.002 0.000 0.849 61 D CB -0.207 40.588 40.800 -0.009 0.000 0.939 61 D HN 0.455 8.831 8.370 0.011 0.000 0.449 62 D N -3.594 116.794 120.400 -0.020 0.000 2.309 62 D HA -0.192 4.426 4.640 -0.037 0.000 0.212 62 D C 1.344 177.618 176.300 -0.044 0.000 0.968 62 D CA 2.150 56.131 54.000 -0.032 0.000 0.882 62 D CB 0.003 40.787 40.800 -0.027 0.000 0.918 62 D HN 0.013 8.359 8.370 -0.012 0.017 0.503 63 D N -1.178 119.198 120.400 -0.040 0.000 2.234 63 D HA -0.091 4.494 4.640 -0.092 0.000 0.205 63 D C 1.953 178.210 176.300 -0.071 0.000 0.962 63 D CA 2.520 56.476 54.000 -0.074 0.000 0.855 63 D CB 0.273 41.021 40.800 -0.088 0.000 0.951 63 D HN 0.003 8.159 8.370 -0.018 0.203 0.500 64 V N -1.154 118.734 119.914 -0.044 0.000 2.490 64 V HA -0.365 3.742 4.120 -0.022 0.000 0.250 64 V C 1.169 177.193 176.094 -0.116 0.000 1.061 64 V CA 3.271 65.530 62.300 -0.069 0.000 1.064 64 V CB -0.544 31.215 31.823 -0.106 0.000 0.670 64 V HN -0.669 7.504 8.190 -0.029 0.000 0.461 65 K N -3.245 117.096 120.400 -0.099 0.000 2.148 65 K HA -0.301 3.955 4.320 -0.107 0.000 0.204 65 K C 1.160 177.726 176.600 -0.057 0.000 1.050 65 K CA 2.267 58.503 56.287 -0.085 0.000 0.942 65 K CB -0.012 32.448 32.500 -0.067 0.000 0.724 65 K HN -0.531 7.665 8.250 -0.084 0.003 0.446 66 N N -2.360 116.303 118.700 -0.062 0.000 2.331 66 N HA -0.194 4.516 4.740 -0.050 0.000 0.180 66 N C 0.388 175.869 175.510 -0.048 0.000 1.019 66 N CA 1.576 54.589 53.050 -0.062 0.000 0.881 66 N CB 0.402 38.832 38.487 -0.094 0.000 0.972 66 N HN -0.747 7.407 8.380 -0.071 0.184 0.435 67 L N -5.370 115.835 121.223 -0.030 0.000 2.292 67 L HA 0.251 4.590 4.340 -0.001 0.000 0.284 67 L C -0.319 176.607 176.870 0.092 0.000 1.065 67 L CA -0.224 54.630 54.840 0.023 0.000 0.806 67 L CB 0.599 42.687 42.059 0.049 0.000 1.175 67 L HN -0.696 7.482 8.230 -0.039 0.028 0.431 68 K N -2.320 118.132 120.400 0.087 0.000 2.367 68 K HA 0.134 4.525 4.320 0.117 0.000 0.194 68 K C -0.441 176.244 176.600 0.142 0.000 1.027 68 K CA -0.321 56.029 56.287 0.105 0.000 1.075 68 K CB 0.597 33.129 32.500 0.052 0.000 0.845 68 K HN 0.498 8.781 8.250 0.055 0.000 0.529 69 T N -4.691 109.942 114.554 0.131 0.000 2.907 69 T HA 0.344 4.852 4.350 -0.014 -0.166 0.292 69 T C -0.125 174.535 174.700 -0.067 0.000 1.043 69 T CA -1.787 60.323 62.100 0.017 0.000 1.003 69 T CB 3.519 72.374 68.868 -0.022 0.000 1.084 69 T HN -0.722 7.548 8.240 0.134 0.051 0.483 70 V N 2.288 121.897 119.914 -0.509 0.000 2.809 70 V HA -0.193 3.378 4.120 -0.914 0.000 0.256 70 V C 0.296 176.256 176.094 -0.224 0.000 1.080 70 V CA 1.967 63.805 62.300 -0.771 0.000 1.102 70 V CB 0.210 31.400 31.823 -1.055 0.000 0.705 70 V HN 0.119 8.015 8.190 -0.490 0.000 0.475 71 G N -1.174 107.540 108.800 -0.143 0.000 2.408 71 G HA2 -0.346 3.686 3.960 -0.057 0.000 0.215 71 G HA3 -0.346 3.576 3.960 -0.063 0.000 0.215 71 G C 0.292 175.194 174.900 0.004 0.000 1.156 71 G CA 1.915 46.979 45.100 -0.060 0.000 0.793 71 G HN -0.114 8.039 8.290 -0.166 0.037 0.535 72 D N 2.222 122.637 120.400 0.024 0.000 2.123 72 D HA -0.295 4.377 4.640 0.052 0.000 0.196 72 D C 1.809 178.180 176.300 0.118 0.000 0.992 72 D CA 3.486 57.523 54.000 0.061 0.000 0.833 72 D CB -0.005 40.825 40.800 0.051 0.000 0.954 72 D HN -0.333 8.039 8.370 0.004 0.000 0.455 73 A N -1.309 121.605 122.820 0.156 0.000 1.877 73 A HA -0.364 4.109 4.320 0.255 0.000 0.216 73 A C 1.674 179.371 177.584 0.188 0.000 1.186 73 A CA 3.404 55.578 52.037 0.228 0.000 0.620 73 A CB -0.514 18.688 19.000 0.336 0.000 0.822 73 A HN -0.519 7.715 8.150 0.146 0.003 0.443 74 T N -0.973 113.642 114.554 0.102 0.000 2.674 74 T HA -0.398 3.971 4.350 0.032 0.000 0.265 74 T C 2.319 177.046 174.700 0.045 0.000 1.039 74 T CA 3.957 66.081 62.100 0.040 0.000 1.150 74 T CB -0.755 68.103 68.868 -0.016 0.000 0.864 74 T HN -0.520 7.674 8.240 0.074 0.090 0.427 75 K N 1.842 122.282 120.400 0.066 0.000 2.103 75 K HA -0.286 4.054 4.320 0.034 0.000 0.207 75 K C 2.212 178.898 176.600 0.144 0.000 1.048 75 K CA 2.655 58.988 56.287 0.076 0.000 0.930 75 K CB -0.826 31.717 32.500 0.073 0.000 0.716 75 K HN -0.426 7.862 8.250 0.062 0.000 0.444 76 Y N 1.368 121.705 120.300 0.062 0.000 2.181 76 Y HA -0.314 4.332 4.550 0.160 0.000 0.288 76 Y C 2.241 178.213 175.900 0.119 0.000 1.146 76 Y CA 3.075 61.235 58.100 0.101 0.000 1.164 76 Y CB -0.251 38.239 38.460 0.050 0.000 0.982 76 Y HN -0.571 7.869 8.280 0.276 0.005 0.515 77 I N -1.540 119.038 120.570 0.012 0.000 2.226 77 I HA -0.562 3.512 4.170 -0.160 0.000 0.245 77 I C 1.697 177.773 176.117 -0.068 0.000 1.100 77 I CA 3.947 65.206 61.300 -0.069 0.000 1.374 77 I CB 0.106 38.103 38.000 -0.005 0.000 1.057 77 I HN 0.110 8.301 8.210 0.146 0.107 0.413 78 L N -1.647 119.550 121.223 -0.043 0.000 2.056 78 L HA -0.298 3.993 4.340 -0.082 0.000 0.207 78 L C 2.725 179.562 176.870 -0.056 0.000 1.078 78 L CA 2.821 57.626 54.840 -0.058 0.000 0.749 78 L CB -0.181 41.847 42.059 -0.050 0.000 0.901 78 L HN 0.297 8.328 8.230 -0.011 0.192 0.433 79 D N -1.194 119.182 120.400 -0.040 0.000 2.194 79 D HA -0.140 4.436 4.640 -0.106 0.000 0.204 79 D C 1.118 177.277 176.300 -0.234 0.000 0.964 79 D CA 2.450 56.385 54.000 -0.109 0.000 0.846 79 D CB 0.479 41.240 40.800 -0.065 0.000 0.962 79 D HN 0.042 8.415 8.370 0.005 0.000 0.490 80 H N -1.942 117.024 119.070 -0.173 0.000 2.487 80 H HA 0.396 4.878 4.556 -0.123 0.000 0.290 80 H C -1.044 174.196 175.328 -0.147 0.000 1.081 80 H CA -0.499 55.436 56.048 -0.189 0.000 1.116 80 H CB 0.014 29.566 29.762 -0.349 0.000 1.560 80 H HN -0.601 7.642 8.280 -0.021 0.024 0.548 81 Q N -2.484 117.298 119.800 -0.031 0.000 2.370 81 Q HA 0.090 4.427 4.340 -0.005 0.000 0.186 81 Q C -0.434 175.563 176.000 -0.004 0.000 1.093 81 Q CA -0.943 54.852 55.803 -0.014 0.000 1.142 81 Q CB 1.042 29.769 28.738 -0.018 0.000 1.175 81 Q HN -0.901 7.264 8.270 -0.056 0.072 0.625 82 A N 0.000 122.828 122.820 0.014 0.000 2.254 82 A HA 0.000 4.327 4.320 0.012 0.000 0.244 82 A CA 0.000 52.045 52.037 0.014 0.000 0.836 82 A CB 0.000 19.017 19.000 0.029 0.000 0.831 82 A HN 0.000 8.168 8.150 0.030 0.000 0.486