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 1z09_10_A DATA FIRST_RESID 1 DATA SEQUENCE MAEVEETLKR LQSQKGVQGI IVVNTEGIPI KSTMDNPTTT QYASLMHSFI DATA SEQUENCE LKARSTVRDI DPQNDLTFLR IRSKKNEIMV APDKDYFLIV IQNPTE 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 4.544 4.480 0.107 0.000 0.227 1 M C 0.000 176.357 176.300 0.096 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.656 32.600 0.092 0.000 1.302 2 A N 0.523 123.381 122.820 0.063 0.000 1.972 2 A HA -0.026 4.531 4.320 0.060 -0.200 0.219 2 A C 1.475 179.080 177.584 0.036 0.000 1.169 2 A CA 2.482 54.549 52.037 0.050 0.000 0.635 2 A CB -0.713 18.308 19.000 0.035 0.000 0.810 2 A HN 0.286 8.466 8.150 0.051 0.000 0.446 3 E N -1.889 118.330 120.200 0.033 0.000 2.152 3 E HA -0.204 4.300 4.350 0.012 -0.146 0.192 3 E C 2.435 179.042 176.600 0.012 0.000 0.983 3 E CA 2.084 58.496 56.400 0.019 0.000 0.818 3 E CB -0.235 29.477 29.700 0.019 0.000 0.758 3 E HN 0.313 8.678 8.360 0.037 0.017 0.467 4 V N 0.818 120.750 119.914 0.029 0.000 2.261 4 V HA -0.367 3.751 4.120 -0.002 0.000 0.246 4 V C 1.892 177.943 176.094 -0.072 0.000 1.047 4 V CA 3.746 66.051 62.300 0.007 0.000 1.015 4 V CB -0.193 31.686 31.823 0.094 0.000 0.642 4 V HN -0.181 7.943 8.190 0.052 0.097 0.446 5 E N -2.516 117.647 120.200 -0.063 0.000 2.171 5 E HA -0.457 3.716 4.350 -0.295 0.000 0.197 5 E C 2.002 178.550 176.600 -0.087 0.000 0.997 5 E CA 2.977 59.298 56.400 -0.133 0.000 0.810 5 E CB -0.926 28.757 29.700 -0.027 0.000 0.738 5 E HN -0.576 7.798 8.360 0.024 0.000 0.467 6 E N -0.497 119.678 120.200 -0.043 0.000 2.110 6 E HA -0.272 4.062 4.350 -0.026 0.000 0.193 6 E C 1.991 178.569 176.600 -0.038 0.000 0.988 6 E CA 2.604 58.986 56.400 -0.030 0.000 0.804 6 E CB -0.232 29.460 29.700 -0.012 0.000 0.745 6 E HN -0.506 7.721 8.360 -0.025 0.118 0.458 7 T N 2.345 116.873 114.554 -0.044 0.000 2.720 7 T HA -0.363 3.974 4.350 -0.023 0.000 0.268 7 T C 2.038 176.708 174.700 -0.051 0.000 1.037 7 T CA 3.973 66.050 62.100 -0.038 0.000 1.144 7 T CB -0.276 68.571 68.868 -0.035 0.000 0.864 7 T HN -0.406 7.687 8.240 -0.044 0.120 0.444 8 L N -1.111 120.058 121.223 -0.091 0.000 2.043 8 L HA -0.366 3.927 4.340 -0.078 0.000 0.212 8 L C 2.377 179.214 176.870 -0.055 0.000 1.075 8 L CA 3.452 58.236 54.840 -0.092 0.000 0.752 8 L CB -0.661 41.301 42.059 -0.160 0.000 0.891 8 L HN -0.653 7.423 8.230 -0.122 0.080 0.432 9 K N -2.003 118.367 120.400 -0.050 0.000 2.147 9 K HA -0.306 3.996 4.320 -0.029 0.000 0.205 9 K C 2.368 178.955 176.600 -0.022 0.000 1.049 9 K CA 3.110 59.379 56.287 -0.031 0.000 0.936 9 K CB -0.684 31.800 32.500 -0.026 0.000 0.722 9 K HN -0.341 7.867 8.250 -0.059 0.006 0.446 10 R N -1.395 119.093 120.500 -0.020 0.000 2.237 10 R HA -0.202 4.131 4.340 -0.011 0.000 0.219 10 R C 2.623 178.918 176.300 -0.009 0.000 1.080 10 R CA 2.375 58.468 56.100 -0.013 0.000 0.995 10 R CB -0.258 30.036 30.300 -0.011 0.000 0.875 10 R HN -0.430 7.697 8.270 -0.025 0.127 0.462 11 L N -2.501 118.716 121.223 -0.010 0.000 2.191 11 L HA -0.300 4.044 4.340 0.007 0.000 0.212 11 L C 1.363 178.231 176.870 -0.004 0.000 1.103 11 L CA 2.209 57.048 54.840 -0.001 0.000 0.769 11 L CB -0.661 41.396 42.059 -0.002 0.000 0.908 11 L HN -0.067 7.967 8.230 -0.018 0.186 0.438 12 Q N -2.812 116.983 119.800 -0.009 0.000 2.425 12 Q HA -0.129 4.205 4.340 -0.010 0.000 0.204 12 Q C 0.885 176.880 176.000 -0.009 0.000 0.933 12 Q CA 0.627 56.424 55.803 -0.010 0.000 0.939 12 Q CB -0.047 28.683 28.738 -0.012 0.000 1.044 12 Q HN -0.439 7.671 8.270 -0.013 0.153 0.513 13 S N -0.570 115.125 115.700 -0.008 0.000 2.528 13 S HA -0.254 4.211 4.470 -0.008 0.000 0.244 13 S C 0.477 175.073 174.600 -0.007 0.000 0.982 13 S CA 1.952 60.147 58.200 -0.008 0.000 0.953 13 S CB 0.060 63.256 63.200 -0.007 0.000 0.754 13 S HN -0.313 7.791 8.310 -0.008 0.201 0.529 14 Q N 0.483 120.279 119.800 -0.007 0.000 1.367 14 Q HA -0.113 4.223 4.340 -0.007 0.000 0.686 14 Q C 0.660 176.655 176.000 -0.008 0.000 0.896 14 Q CA 1.195 56.993 55.803 -0.007 0.000 0.883 14 Q CB 0.488 29.222 28.738 -0.006 0.000 1.471 14 Q HN -0.569 7.593 8.270 -0.007 0.103 0.308 15 K N -4.383 116.012 120.400 -0.009 0.000 1.302 15 K HA -0.054 4.260 4.320 -0.010 0.000 0.079 15 K C 0.822 177.415 176.600 -0.012 0.000 2.369 15 K CA 0.180 56.461 56.287 -0.010 0.000 1.020 15 K CB 0.242 32.737 32.500 -0.009 0.000 2.630 15 K HN -0.127 8.118 8.250 -0.010 0.000 0.345 16 G N 0.215 109.008 108.800 -0.012 0.000 2.462 16 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.220 16 G HA3 -0.218 3.854 3.960 -0.014 -0.120 0.220 16 G C -0.447 174.442 174.900 -0.019 0.000 1.121 16 G CA 1.113 46.204 45.100 -0.015 0.000 0.758 16 G HN -0.264 8.103 8.290 -0.011 -0.083 0.559 17 V N -1.280 118.623 119.914 -0.019 0.000 5.861 17 V HA -0.422 3.684 4.120 -0.024 0.000 0.214 17 V C 0.219 176.293 176.094 -0.034 0.000 0.740 17 V CA 1.409 63.694 62.300 -0.024 0.000 0.753 17 V CB -1.769 30.042 31.823 -0.020 0.000 0.817 17 V HN -0.304 7.978 8.190 -0.015 -0.101 0.410 18 Q N 1.947 121.720 119.800 -0.045 0.000 2.402 18 Q HA 0.076 4.381 4.340 -0.057 0.000 0.206 18 Q C 0.184 176.135 176.000 -0.081 0.000 0.919 18 Q CA -0.531 55.232 55.803 -0.066 0.000 0.923 18 Q CB 1.489 30.178 28.738 -0.081 0.000 1.048 18 Q HN 0.088 8.239 8.270 -0.043 0.094 0.515 19 G N -4.005 104.754 108.800 -0.069 0.000 2.312 19 G HA2 -0.058 3.875 3.960 -0.046 0.000 0.322 19 G HA3 -0.058 3.850 3.960 -0.086 0.000 0.322 19 G C -3.224 171.643 174.900 -0.055 0.000 1.645 19 G CA -0.232 44.829 45.100 -0.065 0.000 0.919 19 G HN -0.581 7.643 8.290 -0.055 0.033 0.699 20 I N 1.960 122.513 120.570 -0.030 0.000 2.441 20 I HA 0.317 4.480 4.170 -0.012 0.000 0.295 20 I C -1.362 174.759 176.117 0.007 0.000 0.994 20 I CA -1.139 60.153 61.300 -0.012 0.000 1.144 20 I CB 3.134 41.128 38.000 -0.011 0.000 1.314 20 I HN 0.260 8.455 8.210 -0.025 0.000 0.445 21 I N 7.202 127.791 120.570 0.032 0.000 2.476 21 I HA 0.325 4.658 4.170 0.050 -0.133 0.281 21 I C -1.507 174.658 176.117 0.080 0.000 1.040 21 I CA -0.966 60.372 61.300 0.063 0.000 1.094 21 I CB 2.316 40.377 38.000 0.101 0.000 1.219 21 I HN 0.161 8.392 8.210 0.035 0.000 0.450 22 V N 8.860 128.815 119.914 0.067 0.000 2.509 22 V HA 0.062 4.230 4.120 0.080 0.000 0.284 22 V C -1.578 174.617 176.094 0.169 0.000 1.047 22 V CA -0.534 61.819 62.300 0.088 0.000 0.952 22 V CB 0.719 32.554 31.823 0.020 0.000 0.988 22 V HN 1.109 9.211 8.190 0.052 0.119 0.469 23 V N 6.366 126.435 119.914 0.258 0.000 2.656 23 V HA 0.246 4.602 4.120 0.201 -0.114 0.307 23 V C -1.681 174.648 176.094 0.391 0.000 1.051 23 V CA -1.631 60.830 62.300 0.268 0.000 0.893 23 V CB 3.455 35.416 31.823 0.230 0.000 0.999 23 V HN 0.757 9.028 8.190 0.283 0.090 0.426 24 N N 5.993 124.840 118.700 0.245 0.000 2.364 24 N HA 0.124 4.817 4.740 -0.079 0.000 0.264 24 N C 1.549 177.129 175.510 0.117 0.000 1.263 24 N CA -1.360 51.734 53.050 0.074 0.000 0.959 24 N CB 0.732 39.206 38.487 -0.022 0.000 1.204 24 N HN -0.388 8.094 8.380 0.171 0.000 0.550 25 T N -1.992 112.583 114.554 0.035 0.000 2.996 25 T HA -0.283 4.322 4.350 0.346 -0.048 0.271 25 T C 0.324 175.017 174.700 -0.011 0.000 1.126 25 T CA 3.258 65.429 62.100 0.118 0.000 1.103 25 T CB -0.350 68.544 68.868 0.043 0.000 0.870 25 T HN 0.327 8.474 8.240 -0.156 0.000 0.528 26 E N -0.407 119.774 120.200 -0.032 0.000 2.274 26 E HA -0.091 4.229 4.350 -0.051 0.000 0.194 26 E C 0.453 176.997 176.600 -0.094 0.000 0.996 26 E CA 0.208 56.575 56.400 -0.056 0.000 0.840 26 E CB -0.450 29.224 29.700 -0.043 0.000 0.772 26 E HN -0.348 8.070 8.360 -0.024 -0.073 0.491 27 G N -0.385 108.347 108.800 -0.114 0.000 2.207 27 G HA2 -0.414 3.442 3.960 -0.174 0.000 0.216 27 G HA3 -0.414 3.431 3.960 -0.192 0.000 0.216 27 G C -1.211 173.538 174.900 -0.253 0.000 1.053 27 G CA 0.225 45.209 45.100 -0.194 0.000 0.764 27 G HN -0.074 8.162 8.290 -0.066 0.015 0.495 28 I N -1.035 119.461 120.570 -0.123 0.000 2.571 28 I HA 0.442 4.521 4.170 -0.151 0.000 0.286 28 I C -2.691 173.421 176.117 -0.009 0.000 1.134 28 I CA -3.453 57.790 61.300 -0.095 0.000 1.052 28 I CB 2.742 40.699 38.000 -0.072 0.000 1.237 28 I HN -0.666 7.716 8.210 -0.056 -0.205 0.435 29 P HA 0.138 4.778 4.420 0.104 -0.157 0.267 29 P C -1.442 175.893 177.300 0.059 0.000 1.209 29 P CA 0.134 63.272 63.100 0.063 0.000 0.763 29 P CB -0.084 31.654 31.700 0.063 0.000 0.816 30 I N 2.090 122.713 120.570 0.088 0.000 5.513 30 I HA 0.001 4.203 4.170 0.053 0.000 0.233 30 I C -0.380 175.778 176.117 0.068 0.000 0.920 30 I CA -0.822 60.524 61.300 0.076 0.000 1.843 30 I CB 0.169 38.230 38.000 0.102 0.000 1.466 30 I HN 0.548 8.736 8.210 0.123 0.095 0.469 31 K N 0.939 121.384 120.400 0.075 0.000 2.380 31 K HA -0.008 4.334 4.320 0.037 0.000 0.267 31 K C -1.298 175.323 176.600 0.035 0.000 0.990 31 K CA 1.315 57.628 56.287 0.044 0.000 0.946 31 K CB 0.721 33.239 32.500 0.029 0.000 0.937 31 K HN -0.122 8.188 8.250 0.099 0.000 0.491 32 S N 1.014 116.726 115.700 0.021 0.000 2.580 32 S HA 0.362 5.027 4.470 0.014 -0.187 0.281 32 S C -0.459 174.145 174.600 0.006 0.000 1.129 32 S CA -0.363 57.847 58.200 0.016 0.000 0.862 32 S CB 2.745 65.960 63.200 0.025 0.000 1.090 32 S HN 0.038 8.359 8.310 0.018 0.000 0.451 33 T N -2.291 112.262 114.554 -0.002 0.000 3.122 33 T HA 0.121 4.468 4.350 -0.004 0.000 0.250 33 T C 0.319 175.014 174.700 -0.009 0.000 1.067 33 T CA 0.544 62.640 62.100 -0.006 0.000 0.966 33 T CB 0.413 69.275 68.868 -0.011 0.000 1.002 33 T HN 0.369 8.607 8.240 -0.003 0.000 0.542 34 M N 1.170 120.765 119.600 -0.007 0.000 2.116 34 M HA 0.097 4.566 4.480 -0.017 0.000 0.235 34 M C 0.351 176.649 176.300 -0.004 0.000 1.193 34 M CA 0.543 55.836 55.300 -0.011 0.000 0.959 34 M CB 0.972 33.563 32.600 -0.015 0.000 1.313 34 M HN -0.522 7.696 8.290 -0.002 0.071 0.530 35 D N 0.554 120.952 120.400 -0.004 0.000 2.088 35 D HA -0.258 4.381 4.640 -0.001 0.000 0.196 35 D C -0.024 176.279 176.300 0.006 0.000 0.983 35 D CA 2.936 56.936 54.000 0.000 0.000 0.846 35 D CB 0.551 41.351 40.800 -0.000 0.000 0.992 35 D HN 0.292 8.657 8.370 -0.009 0.000 0.448 36 N N -6.201 112.505 118.700 0.010 0.000 2.531 36 N HA -0.062 4.688 4.740 0.016 0.000 0.302 36 N C -2.067 173.455 175.510 0.020 0.000 0.681 36 N CA 0.670 53.729 53.050 0.014 0.000 0.948 36 N CB -0.789 37.704 38.487 0.011 0.000 2.233 36 N HN -0.025 8.360 8.380 0.009 0.000 1.422 37 P HA 0.066 4.500 4.420 0.023 0.000 0.221 37 P C 1.230 178.552 177.300 0.036 0.000 1.150 37 P CA 2.189 65.303 63.100 0.024 0.000 0.800 37 P CB 0.101 31.812 31.700 0.019 0.000 0.787 38 T N -0.469 114.103 114.554 0.032 0.000 2.746 38 T HA -0.321 4.280 4.350 0.056 -0.217 0.267 38 T C 1.935 176.677 174.700 0.070 0.000 1.039 38 T CA 5.416 67.541 62.100 0.042 0.000 1.142 38 T CB -0.779 68.094 68.868 0.008 0.000 0.866 38 T HN 0.486 8.711 8.240 0.021 0.028 0.444 39 T N 2.822 117.407 114.554 0.052 0.000 2.665 39 T HA -0.230 4.164 4.350 0.073 0.000 0.268 39 T C 1.731 176.486 174.700 0.091 0.000 1.035 39 T CA 4.416 66.557 62.100 0.068 0.000 1.151 39 T CB -0.762 68.133 68.868 0.044 0.000 0.862 39 T HN 0.191 8.354 8.240 0.035 0.097 0.438 40 T N 0.719 115.313 114.554 0.066 0.000 2.939 40 T HA -0.108 4.271 4.350 0.048 0.000 0.254 40 T C 1.672 176.410 174.700 0.063 0.000 1.041 40 T CA 3.196 65.328 62.100 0.053 0.000 1.142 40 T CB -0.562 68.323 68.868 0.028 0.000 0.874 40 T HN -0.706 7.565 8.240 0.052 0.000 0.452 41 Q N 2.536 122.380 119.800 0.073 0.000 2.096 41 Q HA -0.413 3.953 4.340 0.043 0.000 0.204 41 Q C 2.366 178.426 176.000 0.101 0.000 0.982 41 Q CA 3.016 58.863 55.803 0.072 0.000 0.850 41 Q CB -0.732 28.051 28.738 0.075 0.000 0.901 41 Q HN -0.027 8.283 8.270 0.067 0.000 0.422 42 Y N 0.589 120.897 120.300 0.014 0.000 2.301 42 Y HA -0.296 4.262 4.550 0.014 0.000 0.295 42 Y C 0.690 176.612 175.900 0.036 0.000 1.119 42 Y CA 2.515 60.626 58.100 0.018 0.000 1.162 42 Y CB 0.586 39.053 38.460 0.012 0.000 1.046 42 Y HN -0.403 8.019 8.280 0.248 0.006 0.538 43 A N -0.220 122.708 122.820 0.180 0.000 1.873 43 A HA -0.507 3.915 4.320 0.170 0.000 0.218 43 A C 1.803 179.413 177.584 0.043 0.000 1.193 43 A CA 3.576 55.683 52.037 0.118 0.000 0.629 43 A CB -1.075 17.987 19.000 0.105 0.000 0.826 43 A HN -0.242 8.049 8.150 0.235 0.000 0.447 44 S N -1.045 114.663 115.700 0.012 0.000 2.382 44 S HA -0.328 4.139 4.470 -0.004 0.000 0.228 44 S C 1.885 176.490 174.600 0.009 0.000 1.027 44 S CA 4.579 62.781 58.200 0.004 0.000 0.991 44 S CB -0.117 63.075 63.200 -0.015 0.000 0.823 44 S HN -0.272 8.050 8.310 0.021 0.000 0.469 45 L N 1.338 122.519 121.223 -0.069 0.000 2.027 45 L HA -0.282 4.026 4.340 -0.054 0.000 0.206 45 L C 1.370 178.157 176.870 -0.138 0.000 1.074 45 L CA 3.293 58.062 54.840 -0.118 0.000 0.745 45 L CB 0.164 42.097 42.059 -0.210 0.000 0.898 45 L HN -0.951 7.160 8.230 -0.079 0.072 0.433 46 M N -2.342 117.096 119.600 -0.269 0.000 2.229 46 M HA -0.340 4.055 4.480 -0.142 0.000 0.264 46 M C 1.408 177.746 176.300 0.064 0.000 1.063 46 M CA 2.850 58.053 55.300 -0.161 0.000 1.114 46 M CB -0.997 31.430 32.600 -0.288 0.000 1.387 46 M HN 0.327 8.274 8.290 -0.392 0.107 0.420 47 H N 0.974 120.032 119.070 -0.020 0.000 2.289 47 H HA -0.469 4.100 4.556 0.022 0.000 0.296 47 H C 1.951 177.283 175.328 0.007 0.000 1.091 47 H CA 4.735 60.783 56.048 0.000 0.000 1.274 47 H CB 0.292 30.036 29.762 -0.029 0.000 1.364 47 H HN 0.437 8.690 8.280 0.130 0.105 0.490 48 S N -0.999 114.727 115.700 0.043 0.000 2.365 48 S HA -0.428 4.008 4.470 -0.056 0.000 0.225 48 S C 1.906 176.492 174.600 -0.023 0.000 1.039 48 S CA 3.166 61.360 58.200 -0.011 0.000 1.033 48 S CB -0.172 63.056 63.200 0.048 0.000 0.887 48 S HN -0.687 7.705 8.310 0.136 0.000 0.447 49 F N 2.744 122.635 119.950 -0.099 0.000 2.216 49 F HA -0.338 4.150 4.527 -0.066 0.000 0.300 49 F C 0.812 176.560 175.800 -0.086 0.000 1.085 49 F CA 3.093 61.045 58.000 -0.080 0.000 1.326 49 F CB 0.231 39.187 39.000 -0.072 0.000 1.027 49 F HN -0.991 7.349 8.300 0.192 0.076 0.497 50 I N -0.607 119.946 120.570 -0.028 0.000 2.163 50 I HA -0.530 3.621 4.170 -0.032 0.000 0.243 50 I C 1.741 177.730 176.117 -0.213 0.000 1.085 50 I CA 2.674 63.913 61.300 -0.101 0.000 1.347 50 I CB -1.473 36.469 38.000 -0.096 0.000 1.044 50 I HN -0.088 8.027 8.210 0.037 0.117 0.408 51 L N -0.762 120.313 121.223 -0.247 0.000 2.079 51 L HA -0.499 3.734 4.340 -0.178 0.000 0.210 51 L C 1.935 178.672 176.870 -0.221 0.000 1.081 51 L CA 3.846 58.559 54.840 -0.212 0.000 0.752 51 L CB -0.320 41.617 42.059 -0.204 0.000 0.896 51 L HN -0.592 7.470 8.230 -0.280 0.000 0.433 52 K N -1.094 119.122 120.400 -0.306 0.000 2.002 52 K HA -0.424 3.759 4.320 -0.228 0.000 0.209 52 K C 2.164 178.548 176.600 -0.360 0.000 1.048 52 K CA 3.586 59.665 56.287 -0.347 0.000 0.930 52 K CB -0.464 31.726 32.500 -0.517 0.000 0.714 52 K HN -0.610 7.327 8.250 -0.323 0.119 0.438 53 A N -0.767 121.757 122.820 -0.493 0.000 1.841 53 A HA -0.309 3.848 4.320 -0.272 0.000 0.216 53 A C 1.894 179.378 177.584 -0.167 0.000 1.199 53 A CA 3.276 55.126 52.037 -0.311 0.000 0.621 53 A CB -1.036 17.791 19.000 -0.289 0.000 0.835 53 A HN -0.075 7.658 8.150 -0.695 0.000 0.445 54 R N -1.335 119.083 120.500 -0.136 0.000 2.103 54 R HA -0.474 3.834 4.340 -0.054 0.000 0.242 54 R C 2.222 178.475 176.300 -0.079 0.000 1.142 54 R CA 3.727 59.781 56.100 -0.078 0.000 0.960 54 R CB -0.265 30.001 30.300 -0.055 0.000 0.858 54 R HN -0.190 7.985 8.270 -0.158 0.000 0.439 55 S N -1.138 114.500 115.700 -0.103 0.000 2.344 55 S HA -0.325 4.106 4.470 -0.065 0.000 0.217 55 S C 1.960 176.515 174.600 -0.075 0.000 1.033 55 S CA 3.533 61.682 58.200 -0.084 0.000 1.017 55 S CB -0.249 62.892 63.200 -0.099 0.000 0.941 55 S HN 0.256 8.367 8.310 -0.133 0.118 0.430 56 T N 5.478 119.974 114.554 -0.096 0.000 2.684 56 T HA -0.343 4.108 4.350 -0.061 -0.138 0.267 56 T C 2.162 176.829 174.700 -0.056 0.000 1.036 56 T CA 5.215 67.269 62.100 -0.076 0.000 1.148 56 T CB 0.094 68.900 68.868 -0.102 0.000 0.863 56 T HN 0.420 8.463 8.240 -0.130 0.119 0.436 57 V N 1.262 121.140 119.914 -0.060 0.000 2.255 57 V HA -0.470 3.633 4.120 -0.027 0.000 0.247 57 V C 1.591 177.669 176.094 -0.026 0.000 1.051 57 V CA 3.926 66.205 62.300 -0.036 0.000 1.018 57 V CB -0.548 31.253 31.823 -0.037 0.000 0.641 57 V HN 0.684 8.696 8.190 -0.083 0.129 0.445 58 R N -1.297 119.186 120.500 -0.029 0.000 2.148 58 R HA -0.264 4.313 4.340 -0.014 -0.245 0.227 58 R C 1.589 177.877 176.300 -0.020 0.000 1.103 58 R CA 2.568 58.656 56.100 -0.020 0.000 0.983 58 R CB -0.366 29.921 30.300 -0.022 0.000 0.874 58 R HN -0.087 8.050 8.270 -0.038 0.109 0.451 59 D N -2.323 118.062 120.400 -0.025 0.000 2.123 59 D HA -0.196 4.432 4.640 -0.020 0.000 0.196 59 D C 1.843 178.134 176.300 -0.015 0.000 0.992 59 D CA 2.724 56.711 54.000 -0.021 0.000 0.833 59 D CB -0.231 40.554 40.800 -0.026 0.000 0.954 59 D HN -0.229 8.012 8.370 -0.033 0.110 0.455 60 I N -2.846 117.715 120.570 -0.014 0.000 2.546 60 I HA -0.200 3.965 4.170 -0.008 0.000 0.255 60 I C 0.206 176.320 176.117 -0.007 0.000 1.163 60 I CA 1.044 62.338 61.300 -0.009 0.000 1.457 60 I CB 0.140 38.135 38.000 -0.008 0.000 1.092 60 I HN -0.755 7.438 8.210 -0.018 0.006 0.434 61 D N -2.862 117.534 120.400 -0.007 0.000 2.738 61 D HA 0.355 4.993 4.640 -0.004 0.000 0.218 61 D C -1.934 174.363 176.300 -0.005 0.000 1.345 61 D CA -1.459 52.538 54.000 -0.004 0.000 0.943 61 D CB 3.251 44.050 40.800 -0.001 0.000 1.514 61 D HN -0.741 7.488 8.370 -0.010 0.135 0.585 62 P HA -0.046 4.370 4.420 -0.007 0.000 0.223 62 P C 0.068 177.366 177.300 -0.002 0.000 1.151 62 P CA 1.550 64.647 63.100 -0.005 0.000 0.787 62 P CB 0.567 32.265 31.700 -0.004 0.000 0.788 63 Q N -4.235 115.565 119.800 -0.000 0.000 2.280 63 Q HA 0.078 4.419 4.340 0.002 0.000 0.201 63 Q C -0.627 175.376 176.000 0.004 0.000 0.890 63 Q CA -0.663 55.141 55.803 0.002 0.000 0.947 63 Q CB 0.086 28.826 28.738 0.003 0.000 1.081 63 Q HN 0.204 8.438 8.270 -0.001 0.035 0.502 64 N N 1.908 120.609 118.700 0.003 0.000 2.485 64 N HA 0.034 4.779 4.740 0.008 0.000 0.243 64 N C -0.936 174.577 175.510 0.006 0.000 0.987 64 N CA -0.049 53.005 53.050 0.006 0.000 0.940 64 N CB 1.083 39.573 38.487 0.005 0.000 1.122 64 N HN -0.653 7.553 8.380 0.000 0.174 0.509 65 D N 3.287 123.692 120.400 0.009 0.000 2.398 65 D HA -0.059 4.585 4.640 0.006 0.000 0.247 65 D C -0.558 175.749 176.300 0.013 0.000 1.227 65 D CA -0.903 53.103 54.000 0.010 0.000 0.980 65 D CB 0.711 41.518 40.800 0.012 0.000 1.106 65 D HN -0.040 8.337 8.370 0.011 0.000 0.493 66 L N -0.880 120.349 121.223 0.010 0.000 2.265 66 L HA 0.265 4.620 4.340 0.024 0.000 0.289 66 L C -0.174 176.709 176.870 0.021 0.000 1.033 66 L CA -0.615 54.233 54.840 0.015 0.000 0.814 66 L CB -0.165 41.894 42.059 -0.001 0.000 1.203 66 L HN 0.086 8.320 8.230 0.007 0.000 0.423 67 T N 7.424 122.016 114.554 0.063 0.000 3.044 67 T HA 0.003 4.390 4.350 0.061 0.000 0.255 67 T C -0.945 173.872 174.700 0.195 0.000 1.073 67 T CA 1.364 63.530 62.100 0.110 0.000 1.125 67 T CB 0.678 69.627 68.868 0.135 0.000 0.908 67 T HN 0.405 8.689 8.240 0.073 0.000 0.480 68 F N -1.633 118.330 119.950 0.021 0.000 2.725 68 F HA 0.148 4.694 4.527 0.032 0.000 0.311 68 F C -2.169 173.660 175.800 0.048 0.000 1.121 68 F CA -0.257 57.761 58.000 0.031 0.000 0.978 68 F CB 3.422 42.434 39.000 0.021 0.000 1.274 68 F HN -0.819 7.595 8.300 0.189 0.000 0.440 69 L N 0.013 121.410 121.223 0.290 0.000 2.505 69 L HA 0.560 5.041 4.340 0.234 0.000 0.259 69 L C -2.365 174.645 176.870 0.232 0.000 0.952 69 L CA 0.048 55.031 54.840 0.237 0.000 0.840 69 L CB 3.698 45.866 42.059 0.181 0.000 1.358 69 L HN 0.466 8.790 8.230 0.157 0.000 0.409 70 R N 1.506 122.118 120.500 0.186 0.000 2.510 70 R HA 0.354 4.917 4.340 0.142 -0.138 0.294 70 R C -1.237 175.118 176.300 0.092 0.000 1.056 70 R CA -0.614 55.571 56.100 0.141 0.000 0.918 70 R CB 2.156 32.539 30.300 0.139 0.000 1.187 70 R HN 0.161 8.534 8.270 0.170 0.000 0.437 71 I N 4.252 124.858 120.570 0.060 0.000 2.365 71 I HA 0.015 4.208 4.170 0.038 0.000 0.291 71 I C -0.312 175.818 176.117 0.021 0.000 1.004 71 I CA -0.538 60.777 61.300 0.025 0.000 1.311 71 I CB 1.291 39.268 38.000 -0.038 0.000 1.401 71 I HN -0.347 7.899 8.210 0.060 0.000 0.491 72 R N 6.813 127.325 120.500 0.020 0.000 2.325 72 R HA 0.101 4.450 4.340 0.015 0.000 0.323 72 R C -0.856 175.448 176.300 0.006 0.000 1.177 72 R CA -0.960 55.148 56.100 0.014 0.000 1.018 72 R CB -1.192 29.117 30.300 0.016 0.000 1.070 72 R HN 0.401 8.685 8.270 0.023 0.000 0.495 73 S N 4.681 120.383 115.700 0.004 0.000 2.616 73 S HA 0.188 4.658 4.470 -0.000 0.000 0.277 73 S C 0.694 175.294 174.600 -0.000 0.000 1.234 73 S CA -0.627 57.574 58.200 0.001 0.000 1.028 73 S CB 1.299 64.500 63.200 0.002 0.000 0.988 73 S HN -0.169 8.144 8.310 0.005 0.000 0.522 74 K N 4.596 124.996 120.400 -0.000 0.000 2.063 74 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 74 K C 0.607 177.204 176.600 -0.004 0.000 1.048 74 K CA 2.425 58.711 56.287 -0.001 0.000 0.928 74 K CB 0.116 32.616 32.500 0.000 0.000 0.713 74 K HN 0.370 8.620 8.250 0.001 0.000 0.442 75 K N -2.329 118.068 120.400 -0.006 0.000 2.418 75 K HA -0.072 4.242 4.320 -0.011 0.000 0.195 75 K C -0.902 175.687 176.600 -0.018 0.000 1.035 75 K CA 0.023 56.303 56.287 -0.012 0.000 1.003 75 K CB 0.206 32.699 32.500 -0.013 0.000 0.793 75 K HN 0.207 8.454 8.250 -0.004 0.000 0.494 76 N N -4.929 113.760 118.700 -0.017 0.000 3.355 76 N HA -0.006 4.722 4.740 -0.019 0.000 0.238 76 N C -2.500 173.002 175.510 -0.013 0.000 1.466 76 N CA -0.622 52.415 53.050 -0.022 0.000 0.882 76 N CB 1.309 39.771 38.487 -0.043 0.000 1.406 76 N HN -0.997 7.236 8.380 -0.011 0.140 0.500 77 E N -0.550 119.645 120.200 -0.010 0.000 2.216 77 E HA 0.334 4.690 4.350 0.010 0.000 0.279 77 E C -1.374 175.233 176.600 0.012 0.000 0.997 77 E CA -1.245 55.158 56.400 0.006 0.000 0.817 77 E CB 2.111 31.818 29.700 0.012 0.000 1.096 77 E HN -0.249 8.103 8.360 -0.015 0.000 0.393 78 I N 4.037 124.625 120.570 0.030 0.000 2.460 78 I HA 0.175 4.372 4.170 0.045 0.000 0.298 78 I C -1.788 174.379 176.117 0.084 0.000 0.989 78 I CA -0.549 60.783 61.300 0.054 0.000 1.173 78 I CB 2.225 40.260 38.000 0.057 0.000 1.338 78 I HN 0.573 8.802 8.210 0.030 0.000 0.456 79 M N 7.055 126.718 119.600 0.106 0.000 2.322 79 M HA 0.585 5.355 4.480 0.169 -0.189 0.286 79 M C -2.351 174.019 176.300 0.117 0.000 1.111 79 M CA -0.621 54.768 55.300 0.148 0.000 0.941 79 M CB 4.098 36.803 32.600 0.175 0.000 1.671 79 M HN -0.129 8.220 8.290 0.099 0.000 0.470 80 V N 5.380 125.337 119.914 0.072 0.000 2.656 80 V HA 0.669 4.949 4.120 0.007 -0.156 0.307 80 V C -2.396 173.498 176.094 -0.332 0.000 1.051 80 V CA -1.436 60.847 62.300 -0.028 0.000 0.893 80 V CB 4.067 35.929 31.823 0.066 0.000 0.999 80 V HN 0.945 9.201 8.190 0.109 0.000 0.426 81 A N 4.338 126.920 122.820 -0.396 0.000 2.741 81 A HA 0.501 4.290 4.320 -0.886 0.000 0.298 81 A C -3.224 174.119 177.584 -0.403 0.000 1.153 81 A CA -1.825 49.759 52.037 -0.754 0.000 0.816 81 A CB 1.475 19.674 19.000 -1.334 0.000 1.396 81 A HN 0.070 8.103 8.150 -0.196 0.000 0.407 82 P HA 0.098 4.206 4.420 -0.519 0.000 0.276 82 P C -1.965 175.079 177.300 -0.426 0.000 1.243 82 P CA -0.360 62.443 63.100 -0.495 0.000 0.768 82 P CB 0.601 31.941 31.700 -0.600 0.000 0.856 83 D N 2.512 122.695 120.400 -0.362 0.000 2.753 83 D HA 0.055 4.586 4.640 -0.182 0.000 0.224 83 D C -1.021 175.212 176.300 -0.112 0.000 1.213 83 D CA -0.575 53.312 54.000 -0.188 0.000 0.833 83 D CB 2.943 43.687 40.800 -0.093 0.000 1.607 83 D HN -0.503 7.650 8.370 -0.363 0.000 0.463 84 K N 2.668 123.029 120.400 -0.066 0.000 3.540 84 K HA -0.359 3.949 4.320 -0.019 0.000 0.274 84 K C -1.471 175.112 176.600 -0.029 0.000 0.890 84 K CA 1.312 57.592 56.287 -0.012 0.000 0.701 84 K CB -1.131 31.400 32.500 0.051 0.000 1.523 84 K HN 0.677 8.886 8.250 -0.068 0.000 0.450 85 D N -9.419 110.923 120.400 -0.097 0.000 2.921 85 D HA -0.423 4.233 4.640 0.027 0.000 0.202 85 D C -0.904 175.341 176.300 -0.092 0.000 1.082 85 D CA 1.547 55.511 54.000 -0.061 0.000 1.014 85 D CB -0.948 39.822 40.800 -0.050 0.000 1.120 85 D HN 0.091 8.387 8.370 -0.124 0.000 0.416 86 Y N -1.055 119.157 120.300 -0.147 0.000 2.240 86 Y HA -0.250 4.373 4.550 0.121 0.000 0.341 86 Y C -0.050 175.687 175.900 -0.272 0.000 1.326 86 Y CA 2.524 60.593 58.100 -0.051 0.000 1.569 86 Y CB 1.332 39.757 38.460 -0.059 0.000 1.426 86 Y HN -0.256 7.811 8.280 0.001 0.213 0.587 87 F N -2.730 117.385 119.950 0.276 0.000 2.839 87 F HA 0.165 4.745 4.527 0.089 0.000 0.344 87 F C -2.175 173.704 175.800 0.133 0.000 1.242 87 F CA -0.232 57.854 58.000 0.142 0.000 1.091 87 F CB 2.809 41.886 39.000 0.129 0.000 1.374 87 F HN 0.568 9.220 8.300 0.587 0.000 0.553 88 L N -1.238 120.095 121.223 0.183 0.000 2.469 88 L HA 0.791 5.329 4.340 0.182 -0.089 0.256 88 L C -2.343 174.590 176.870 0.104 0.000 1.006 88 L CA -1.294 53.629 54.840 0.138 0.000 0.832 88 L CB 4.692 46.787 42.059 0.060 0.000 1.421 88 L HN -0.492 7.786 8.230 0.080 0.000 0.410 89 I N -0.527 120.117 120.570 0.125 0.000 2.339 89 I HA 0.361 4.745 4.170 0.131 -0.135 0.290 89 I C -0.940 175.227 176.117 0.082 0.000 0.994 89 I CA -0.670 60.712 61.300 0.135 0.000 1.191 89 I CB 1.638 39.777 38.000 0.231 0.000 1.343 89 I HN 0.126 8.415 8.210 0.131 0.000 0.458 90 V N 8.421 128.375 119.914 0.068 0.000 2.288 90 V HA 0.099 4.234 4.120 0.026 0.000 0.266 90 V C -1.315 174.792 176.094 0.022 0.000 1.048 90 V CA -0.039 62.287 62.300 0.043 0.000 0.842 90 V CB -0.076 31.786 31.823 0.065 0.000 1.064 90 V HN 0.446 8.685 8.190 0.081 0.000 0.472 91 I N 8.666 129.222 120.570 -0.023 0.000 2.322 91 I HA 0.138 4.279 4.170 -0.049 0.000 0.292 91 I C -1.175 174.916 176.117 -0.044 0.000 1.060 91 I CA -0.329 60.932 61.300 -0.065 0.000 1.309 91 I CB -0.439 37.462 38.000 -0.166 0.000 1.415 91 I HN -0.297 7.898 8.210 -0.026 0.000 0.492 92 Q N 4.153 123.938 119.800 -0.026 0.000 2.878 92 Q HA 0.509 4.920 4.340 -0.025 -0.085 0.341 92 Q C -2.165 173.826 176.000 -0.015 0.000 0.824 92 Q CA -1.467 54.325 55.803 -0.018 0.000 0.811 92 Q CB 4.593 33.329 28.738 -0.003 0.000 1.364 92 Q HN -0.039 8.221 8.270 -0.018 0.000 0.514 93 N N -3.328 115.365 118.700 -0.011 0.000 3.265 93 N HA 0.447 5.183 4.740 -0.006 0.000 0.235 93 N C -2.052 173.453 175.510 -0.009 0.000 1.343 93 N CA -1.086 51.958 53.050 -0.010 0.000 0.904 93 N CB 2.989 41.467 38.487 -0.015 0.000 1.492 93 N HN -0.209 8.438 8.380 -0.011 -0.274 0.504 94 P HA 0.053 4.468 4.420 -0.008 0.000 0.217 94 P C -0.671 176.624 177.300 -0.008 0.000 1.151 94 P CA 1.015 64.111 63.100 -0.008 0.000 0.828 94 P CB 0.345 32.041 31.700 -0.007 0.000 0.788 95 T N -0.410 114.139 114.554 -0.009 0.000 1.309 95 T HA -0.326 4.019 4.350 -0.009 0.000 0.685 95 T C -0.492 174.203 174.700 -0.008 0.000 0.967 95 T CA 0.492 62.586 62.100 -0.009 0.000 3.630 95 T CB -0.027 68.835 68.868 -0.010 0.000 2.070 95 T HN 0.136 8.370 8.240 -0.009 0.000 0.393 96 E N 0.000 120.196 120.200 -0.007 0.000 2.725 96 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 96 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 96 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 96 E HN 0.000 8.356 8.360 -0.007 0.000 0.440