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 1adr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTQLMGERI RARRKKLKIR QAALGKMVGV SNVAISQWER SETEPNGENL DATA SEQUENCE LALSKALQCS PDYLLKGDLS QTNVAY 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 4.485 4.480 0.008 0.000 0.000 1 M C 0.000 176.310 176.300 0.016 0.000 0.000 1 M CA 0.000 55.306 55.300 0.009 0.000 0.000 1 M CB 0.000 32.605 32.600 0.008 0.000 0.000 2 N N -0.386 118.325 118.700 0.018 0.000 5.488 2 N HA -0.159 4.594 4.740 0.021 0.000 0.373 2 N C -1.502 174.024 175.510 0.028 0.000 1.258 2 N CA 0.547 53.612 53.050 0.025 0.000 2.561 2 N CB 0.509 39.017 38.487 0.035 0.000 0.565 2 N HN 0.303 8.692 8.380 0.014 0.000 0.714 3 T N -1.529 113.042 114.554 0.028 0.000 3.516 3 T HA 0.171 4.541 4.350 0.035 0.000 0.245 3 T C -1.566 173.154 174.700 0.032 0.000 1.077 3 T CA -0.720 61.397 62.100 0.027 0.000 1.222 3 T CB 0.202 69.077 68.868 0.012 0.000 1.045 3 T HN 0.119 8.375 8.240 0.026 0.000 0.585 4 Q N -1.980 117.858 119.800 0.063 0.000 3.244 4 Q HA -0.443 4.044 4.340 0.129 -0.070 0.024 4 Q C -1.464 174.561 176.000 0.041 0.000 1.715 4 Q CA 1.703 57.552 55.803 0.076 0.000 0.237 4 Q CB 0.097 28.858 28.738 0.040 0.000 0.588 4 Q HN 0.140 8.403 8.270 0.076 0.053 0.322 5 L N 0.954 122.207 121.223 0.051 0.000 2.295 5 L HA 0.424 4.776 4.340 0.020 0.000 0.285 5 L C 0.439 177.318 176.870 0.014 0.000 1.035 5 L CA -2.020 52.839 54.840 0.032 0.000 0.806 5 L CB 1.139 43.225 42.059 0.045 0.000 1.214 5 L HN 0.672 9.409 8.230 0.079 -0.460 0.426 6 M N 7.339 126.933 119.600 -0.010 0.000 2.147 6 M HA -0.441 4.015 4.480 -0.040 0.000 0.253 6 M C 1.246 177.534 176.300 -0.021 0.000 1.075 6 M CA 3.686 58.963 55.300 -0.038 0.000 1.085 6 M CB -0.184 32.368 32.600 -0.078 0.000 1.305 6 M HN 0.771 9.054 8.290 -0.012 0.000 0.409 7 G N -4.199 104.606 108.800 0.010 0.000 2.446 7 G HA2 -0.435 3.558 3.960 0.055 0.000 0.217 7 G HA3 -0.435 3.751 3.960 0.065 -0.187 0.217 7 G C 0.749 175.679 174.900 0.051 0.000 1.168 7 G CA 2.446 47.574 45.100 0.047 0.000 0.771 7 G HN 0.653 8.953 8.290 0.011 -0.004 0.551 8 E N 1.631 121.865 120.200 0.055 0.000 2.158 8 E HA -0.269 4.128 4.350 0.078 0.000 0.191 8 E C 2.353 178.981 176.600 0.046 0.000 0.982 8 E CA 1.851 58.297 56.400 0.076 0.000 0.823 8 E CB -1.152 28.619 29.700 0.118 0.000 0.766 8 E HN -0.450 7.848 8.360 0.051 0.092 0.468 9 R N 0.370 120.873 120.500 0.005 0.000 2.096 9 R HA -0.352 3.952 4.340 -0.060 0.000 0.240 9 R C 2.587 178.886 176.300 -0.002 0.000 1.139 9 R CA 3.690 59.782 56.100 -0.012 0.000 0.952 9 R CB -0.350 29.960 30.300 0.016 0.000 0.854 9 R HN 0.117 8.392 8.270 0.009 0.000 0.436 10 I N 0.011 120.576 120.570 -0.008 0.000 2.099 10 I HA -0.584 3.558 4.170 -0.047 0.000 0.239 10 I C 1.349 177.476 176.117 0.017 0.000 1.066 10 I CA 4.742 66.036 61.300 -0.009 0.000 1.324 10 I CB -0.197 37.815 38.000 0.019 0.000 1.037 10 I HN 0.327 8.534 8.210 -0.005 0.000 0.401 11 R N -0.229 120.296 120.500 0.042 0.000 2.117 11 R HA -0.427 3.942 4.340 0.050 0.000 0.243 11 R C 2.436 178.766 176.300 0.050 0.000 1.143 11 R CA 3.536 59.667 56.100 0.052 0.000 0.968 11 R CB -0.129 30.210 30.300 0.065 0.000 0.863 11 R HN 0.222 8.521 8.270 0.048 0.000 0.444 12 A N -0.645 122.207 122.820 0.053 0.000 1.843 12 A HA -0.149 4.220 4.320 0.082 0.000 0.213 12 A C 2.010 179.617 177.584 0.038 0.000 1.202 12 A CA 2.775 54.850 52.037 0.063 0.000 0.607 12 A CB -0.805 18.236 19.000 0.068 0.000 0.847 12 A HN 0.445 8.506 8.150 0.049 0.119 0.445 13 R N -1.080 119.423 120.500 0.006 0.000 2.133 13 R HA -0.399 3.924 4.340 -0.028 0.000 0.245 13 R C 2.420 178.700 176.300 -0.035 0.000 1.137 13 R CA 3.512 59.581 56.100 -0.051 0.000 0.947 13 R CB -0.478 29.715 30.300 -0.179 0.000 0.865 13 R HN 0.303 8.467 8.270 0.002 0.108 0.437 14 R N -1.892 118.596 120.500 -0.022 0.000 2.083 14 R HA -0.481 3.847 4.340 -0.019 0.000 0.237 14 R C 1.772 178.076 176.300 0.006 0.000 1.137 14 R CA 4.434 60.530 56.100 -0.007 0.000 0.951 14 R CB -0.042 30.265 30.300 0.011 0.000 0.851 14 R HN 0.459 8.717 8.270 -0.019 0.000 0.434 15 K N -2.590 117.822 120.400 0.019 0.000 2.103 15 K HA -0.230 4.102 4.320 0.020 0.000 0.204 15 K C 2.371 178.986 176.600 0.024 0.000 1.052 15 K CA 2.485 58.787 56.287 0.025 0.000 0.945 15 K CB -0.687 31.834 32.500 0.035 0.000 0.722 15 K HN -0.644 7.621 8.250 0.024 0.000 0.443 16 K N 0.170 120.586 120.400 0.027 0.000 2.063 16 K HA -0.241 4.100 4.320 0.035 0.000 0.208 16 K C 1.893 178.503 176.600 0.016 0.000 1.048 16 K CA 2.646 58.950 56.287 0.030 0.000 0.928 16 K CB 0.079 32.605 32.500 0.043 0.000 0.713 16 K HN -0.280 7.988 8.250 0.030 0.000 0.442 17 L N -4.336 116.888 121.223 0.002 0.000 2.313 17 L HA -0.120 4.218 4.340 -0.003 0.000 0.214 17 L C -0.223 176.647 176.870 0.000 0.000 1.119 17 L CA 0.960 55.797 54.840 -0.006 0.000 0.809 17 L CB 0.810 42.855 42.059 -0.023 0.000 0.933 17 L HN 0.052 8.175 8.230 -0.004 0.105 0.449 18 K N -5.461 114.942 120.400 0.005 0.000 3.263 18 K HA -0.355 4.034 4.320 0.011 -0.062 0.277 18 K C -1.160 175.443 176.600 0.005 0.000 1.207 18 K CA 0.355 56.646 56.287 0.008 0.000 0.818 18 K CB -3.532 28.973 32.500 0.008 0.000 1.313 18 K HN 0.069 8.095 8.250 0.006 0.227 0.512 19 I N 0.864 121.437 120.570 0.004 0.000 2.331 19 I HA -0.005 4.167 4.170 0.003 0.000 0.292 19 I C -1.281 174.841 176.117 0.008 0.000 0.998 19 I CA -0.713 60.589 61.300 0.004 0.000 1.267 19 I CB 0.879 38.880 38.000 0.001 0.000 1.386 19 I HN 0.080 8.292 8.210 0.004 0.000 0.476 20 R N 5.414 125.918 120.500 0.007 0.000 2.590 20 R HA 0.001 4.346 4.340 0.009 0.000 0.274 20 R C 1.107 177.413 176.300 0.009 0.000 1.061 20 R CA 0.112 56.216 56.100 0.007 0.000 1.081 20 R CB 0.549 30.852 30.300 0.004 0.000 0.984 20 R HN 0.340 8.613 8.270 0.005 0.000 0.448 21 Q N 4.314 124.120 119.800 0.010 0.000 2.096 21 Q HA -0.324 4.030 4.340 0.022 0.000 0.204 21 Q C 1.787 177.789 176.000 0.003 0.000 0.982 21 Q CA 3.791 59.602 55.803 0.013 0.000 0.850 21 Q CB -0.632 28.114 28.738 0.013 0.000 0.901 21 Q HN 0.695 8.971 8.270 0.010 0.000 0.422 22 A N -0.766 122.051 122.820 -0.004 0.000 1.902 22 A HA -0.354 3.953 4.320 -0.020 0.000 0.217 22 A C 1.495 179.075 177.584 -0.007 0.000 1.181 22 A CA 2.855 54.885 52.037 -0.012 0.000 0.623 22 A CB -1.224 17.768 19.000 -0.012 0.000 0.818 22 A HN 0.531 8.679 8.150 -0.003 0.000 0.443 23 A N -0.668 122.152 122.820 -0.001 0.000 1.902 23 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 23 A C 1.822 179.410 177.584 0.007 0.000 1.181 23 A CA 2.704 54.742 52.037 0.002 0.000 0.623 23 A CB -0.832 18.169 19.000 0.002 0.000 0.818 23 A HN -0.439 7.603 8.150 0.001 0.109 0.443 24 L N -0.861 120.370 121.223 0.014 0.000 2.013 24 L HA -0.330 4.025 4.340 0.025 0.000 0.212 24 L C 1.810 178.701 176.870 0.035 0.000 1.073 24 L CA 2.597 57.455 54.840 0.029 0.000 0.753 24 L CB -0.661 41.424 42.059 0.042 0.000 0.890 24 L HN 0.200 8.437 8.230 0.012 0.000 0.432 25 G N -2.348 106.461 108.800 0.014 0.000 2.529 25 G HA2 -0.555 3.395 3.960 -0.017 0.000 0.219 25 G HA3 -0.555 3.399 3.960 -0.036 -0.016 0.219 25 G C 0.942 175.839 174.900 -0.005 0.000 1.177 25 G CA 2.262 47.354 45.100 -0.012 0.000 0.773 25 G HN 0.336 8.522 8.290 0.008 0.109 0.573 26 K N 2.242 122.639 120.400 -0.004 0.000 2.032 26 K HA -0.373 3.943 4.320 -0.007 0.000 0.209 26 K C 2.700 179.305 176.600 0.008 0.000 1.048 26 K CA 2.860 59.146 56.287 -0.002 0.000 0.927 26 K CB -0.020 32.478 32.500 -0.004 0.000 0.712 26 K HN -0.134 8.113 8.250 -0.006 0.000 0.441 27 M N -1.405 118.203 119.600 0.014 0.000 2.065 27 M HA -0.362 4.124 4.480 0.011 0.000 0.259 27 M C 1.909 178.227 176.300 0.030 0.000 1.069 27 M CA 3.358 58.668 55.300 0.017 0.000 1.110 27 M CB 0.294 32.903 32.600 0.015 0.000 1.328 27 M HN -0.012 8.109 8.290 0.013 0.177 0.405 28 V N -6.763 113.182 119.914 0.052 0.000 2.427 28 V HA -0.248 3.915 4.120 0.072 0.000 0.248 28 V C 1.337 177.473 176.094 0.070 0.000 1.051 28 V CA 1.372 63.724 62.300 0.085 0.000 1.048 28 V CB 0.452 32.377 31.823 0.172 0.000 0.666 28 V HN 0.060 8.282 8.190 0.053 0.000 0.456 29 G N -0.716 108.109 108.800 0.042 0.000 2.392 29 G HA2 -0.205 3.759 3.960 0.007 0.000 0.215 29 G HA3 -0.205 3.772 3.960 0.028 0.000 0.215 29 G C -0.827 174.076 174.900 0.005 0.000 1.097 29 G CA -0.052 45.061 45.100 0.021 0.000 0.840 29 G HN -0.127 8.078 8.290 0.032 0.104 0.492 30 V N -3.519 116.375 119.914 -0.032 0.000 3.102 30 V HA 0.667 4.728 4.120 -0.098 0.000 0.312 30 V C -1.596 174.425 176.094 -0.122 0.000 1.135 30 V CA -3.338 58.893 62.300 -0.116 0.000 1.022 30 V CB 3.269 34.926 31.823 -0.277 0.000 1.056 30 V HN -0.025 8.035 8.190 -0.022 0.116 0.436 31 S N 0.039 115.651 115.700 -0.145 0.000 2.549 31 S HA -0.044 4.372 4.470 -0.088 0.000 0.286 31 S C 1.238 175.747 174.600 -0.152 0.000 1.314 31 S CA 0.318 58.443 58.200 -0.126 0.000 1.062 31 S CB 0.368 63.495 63.200 -0.121 0.000 0.865 31 S HN -0.010 8.200 8.310 -0.167 0.000 0.498 32 N N 4.383 123.022 118.700 -0.102 0.000 2.089 32 N HA -0.521 4.174 4.740 -0.076 0.000 0.198 32 N C 1.608 177.050 175.510 -0.114 0.000 1.017 32 N CA 3.283 56.281 53.050 -0.087 0.000 0.880 32 N CB -0.062 38.392 38.487 -0.053 0.000 1.042 32 N HN 0.609 8.943 8.380 -0.077 0.000 0.446 33 V N -0.547 119.295 119.914 -0.119 0.000 2.332 33 V HA -0.436 3.629 4.120 -0.091 0.000 0.248 33 V C 1.278 177.251 176.094 -0.203 0.000 1.055 33 V CA 3.161 65.386 62.300 -0.125 0.000 1.038 33 V CB -0.397 31.365 31.823 -0.103 0.000 0.651 33 V HN -0.175 7.941 8.190 -0.106 0.011 0.450 34 A N 0.356 122.984 122.820 -0.321 0.000 1.883 34 A HA -0.367 3.644 4.320 -0.516 0.000 0.217 34 A C 2.049 179.210 177.584 -0.704 0.000 1.186 34 A CA 3.330 55.005 52.037 -0.605 0.000 0.624 34 A CB -0.884 17.645 19.000 -0.784 0.000 0.822 34 A HN 0.076 7.925 8.150 -0.283 0.130 0.444 35 I N -2.094 118.217 120.570 -0.433 0.000 2.118 35 I HA -0.596 3.669 4.170 0.158 0.000 0.241 35 I C 1.980 178.109 176.117 0.020 0.000 1.070 35 I CA 2.328 63.586 61.300 -0.069 0.000 1.327 35 I CB -1.848 36.158 38.000 0.010 0.000 1.034 35 I HN -0.625 7.359 8.210 -0.377 0.000 0.405 36 S N 0.207 115.882 115.700 -0.042 0.000 2.359 36 S HA -0.507 3.979 4.470 0.027 0.000 0.223 36 S C 2.354 176.966 174.600 0.019 0.000 1.039 36 S CA 3.539 61.736 58.200 -0.004 0.000 1.042 36 S CB -0.291 62.892 63.200 -0.027 0.000 0.915 36 S HN -0.009 8.179 8.310 -0.091 0.067 0.439 37 Q N 1.338 121.118 119.800 -0.033 0.000 2.084 37 Q HA -0.282 4.073 4.340 0.025 0.000 0.202 37 Q C 2.701 178.787 176.000 0.143 0.000 0.978 37 Q CA 3.207 59.015 55.803 0.008 0.000 0.844 37 Q CB -0.033 28.667 28.738 -0.063 0.000 0.898 37 Q HN 0.212 8.414 8.270 -0.114 0.000 0.426 38 W N -0.523 120.778 121.300 0.002 0.000 2.332 38 W HA -0.121 4.747 4.660 0.003 -0.206 0.321 38 W C 3.438 179.960 176.519 0.005 0.000 1.219 38 W CA 0.754 58.100 57.345 0.002 0.000 1.277 38 W CB -0.586 28.872 29.460 -0.002 0.000 1.161 38 W HN 0.594 8.809 8.180 0.059 0.000 0.476 39 E N -1.394 118.954 120.200 0.247 0.000 2.077 39 E HA -0.361 4.198 4.350 0.127 -0.133 0.193 39 E C 2.564 179.226 176.600 0.104 0.000 0.989 39 E CA 2.818 59.303 56.400 0.142 0.000 0.800 39 E CB -0.803 28.964 29.700 0.112 0.000 0.746 39 E HN 0.472 8.988 8.360 0.261 0.000 0.452 40 R N -0.773 119.784 120.500 0.094 0.000 2.341 40 R HA -0.222 4.154 4.340 0.060 0.000 0.213 40 R C -0.327 176.018 176.300 0.074 0.000 1.082 40 R CA 1.315 57.456 56.100 0.069 0.000 1.017 40 R CB -0.137 30.194 30.300 0.051 0.000 0.860 40 R HN 0.274 8.497 8.270 0.100 0.106 0.473 41 S N -4.850 110.910 115.700 0.099 0.000 3.748 41 S HA -0.333 4.283 4.470 0.107 -0.082 0.329 41 S C -0.641 174.007 174.600 0.081 0.000 1.104 41 S CA 1.515 59.768 58.200 0.089 0.000 0.954 41 S CB -1.981 61.257 63.200 0.063 0.000 0.910 41 S HN -0.074 8.104 8.310 0.132 0.211 0.494 42 E N 0.048 120.304 120.200 0.094 0.000 2.035 42 E HA -0.065 4.320 4.350 0.059 0.000 0.191 42 E C 0.394 177.055 176.600 0.102 0.000 0.966 42 E CA 1.665 58.111 56.400 0.077 0.000 0.823 42 E CB 0.780 30.514 29.700 0.057 0.000 0.791 42 E HN 0.277 8.706 8.360 0.115 0.000 0.459 43 T N -1.050 113.597 114.554 0.155 0.000 2.849 43 T HA 0.069 4.515 4.350 0.159 0.000 0.284 43 T C -1.154 173.728 174.700 0.303 0.000 1.004 43 T CA -0.672 61.565 62.100 0.229 0.000 1.021 43 T CB 1.031 70.053 68.868 0.255 0.000 1.013 43 T HN -0.565 7.767 8.240 0.153 0.000 0.527 44 E N -0.583 119.752 120.200 0.225 0.000 2.248 44 E HA 0.282 4.594 4.350 -0.063 0.000 0.267 44 E C -1.565 174.985 176.600 -0.084 0.000 0.877 44 E CA -3.591 52.818 56.400 0.015 0.000 0.759 44 E CB 2.525 32.219 29.700 -0.011 0.000 1.182 44 E HN 0.187 8.681 8.360 0.222 0.000 0.418 45 P HA 0.127 4.424 4.420 -0.205 0.000 0.276 45 P C -1.477 175.682 177.300 -0.235 0.000 1.230 45 P CA -0.314 62.424 63.100 -0.603 0.000 0.776 45 P CB 1.041 31.961 31.700 -1.300 0.000 0.888 46 N N 2.451 121.109 118.700 -0.069 0.000 2.458 46 N HA -0.081 4.625 4.740 -0.058 0.000 0.271 46 N C 1.496 176.978 175.510 -0.048 0.000 1.210 46 N CA -0.774 52.253 53.050 -0.039 0.000 0.978 46 N CB 0.946 39.443 38.487 0.016 0.000 1.206 46 N HN -0.236 8.160 8.380 0.026 0.000 0.536 47 G N 0.081 108.860 108.800 -0.036 0.000 2.808 47 G HA2 -0.461 3.471 3.960 -0.046 0.000 0.225 47 G HA3 -0.461 3.487 3.960 -0.021 0.000 0.225 47 G C 1.460 176.342 174.900 -0.030 0.000 1.210 47 G CA 2.495 47.575 45.100 -0.034 0.000 0.777 47 G HN 0.525 8.798 8.290 -0.028 0.000 0.640 48 E N 1.952 122.148 120.200 -0.006 0.000 2.038 48 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 48 E C 2.659 179.265 176.600 0.009 0.000 1.000 48 E CA 3.357 59.761 56.400 0.006 0.000 0.803 48 E CB -0.573 29.141 29.700 0.023 0.000 0.750 48 E HN 0.313 8.674 8.360 0.003 0.000 0.448 49 N N -0.274 118.443 118.700 0.028 0.000 2.244 49 N HA -0.292 4.516 4.740 0.113 0.000 0.183 49 N C 2.294 177.748 175.510 -0.093 0.000 1.016 49 N CA 2.834 55.922 53.050 0.063 0.000 0.866 49 N CB 0.027 38.643 38.487 0.215 0.000 0.980 49 N HN -0.376 8.023 8.380 0.032 0.000 0.430 50 L N 1.659 122.783 121.223 -0.166 0.000 2.017 50 L HA -0.252 3.886 4.340 -0.335 0.000 0.208 50 L C 1.235 178.029 176.870 -0.128 0.000 1.073 50 L CA 3.155 57.867 54.840 -0.214 0.000 0.745 50 L CB -0.296 41.654 42.059 -0.183 0.000 0.894 50 L HN 0.412 8.368 8.230 -0.117 0.204 0.432 51 L N -1.460 119.719 121.223 -0.074 0.000 2.012 51 L HA -0.538 3.770 4.340 -0.054 0.000 0.210 51 L C 1.830 178.677 176.870 -0.038 0.000 1.073 51 L CA 3.665 58.476 54.840 -0.048 0.000 0.748 51 L CB -0.842 41.200 42.059 -0.028 0.000 0.891 51 L HN 0.295 8.311 8.230 -0.063 0.176 0.431 52 A N -0.920 121.890 122.820 -0.017 0.000 1.908 52 A HA -0.382 3.941 4.320 0.005 0.000 0.218 52 A C 1.904 179.489 177.584 0.003 0.000 1.181 52 A CA 3.196 55.239 52.037 0.009 0.000 0.627 52 A CB -0.798 18.232 19.000 0.050 0.000 0.818 52 A HN 0.383 8.419 8.150 -0.011 0.108 0.445 53 L N -1.576 119.635 121.223 -0.021 0.000 1.971 53 L HA -0.565 3.787 4.340 0.021 0.000 0.215 53 L C 2.383 179.204 176.870 -0.080 0.000 1.072 53 L CA 3.448 58.260 54.840 -0.048 0.000 0.758 53 L CB -0.208 41.745 42.059 -0.177 0.000 0.889 53 L HN 0.460 8.547 8.230 -0.045 0.116 0.433 54 S N -0.797 114.842 115.700 -0.103 0.000 2.365 54 S HA -0.354 4.017 4.470 -0.165 0.000 0.225 54 S C 2.250 176.793 174.600 -0.096 0.000 1.039 54 S CA 3.664 61.793 58.200 -0.117 0.000 1.033 54 S CB -0.308 62.837 63.200 -0.092 0.000 0.887 54 S HN 0.258 8.395 8.310 -0.106 0.109 0.447 55 K N 1.472 121.836 120.400 -0.059 0.000 2.002 55 K HA -0.289 4.004 4.320 -0.045 0.000 0.209 55 K C 2.812 179.387 176.600 -0.042 0.000 1.048 55 K CA 2.873 59.134 56.287 -0.042 0.000 0.930 55 K CB -0.272 32.214 32.500 -0.023 0.000 0.714 55 K HN 0.109 8.329 8.250 -0.051 0.000 0.438 56 A N -0.076 122.726 122.820 -0.030 0.000 1.940 56 A HA -0.147 4.164 4.320 -0.015 0.000 0.219 56 A C 1.557 179.115 177.584 -0.043 0.000 1.176 56 A CA 2.710 54.735 52.037 -0.020 0.000 0.631 56 A CB -0.336 18.668 19.000 0.007 0.000 0.814 56 A HN 0.174 8.203 8.150 -0.021 0.108 0.446 57 L N -3.659 117.518 121.223 -0.075 0.000 2.715 57 L HA 0.109 4.390 4.340 -0.099 0.000 0.238 57 L C -0.671 176.100 176.870 -0.166 0.000 1.212 57 L CA -1.035 53.729 54.840 -0.126 0.000 1.017 57 L CB -0.880 41.076 42.059 -0.172 0.000 1.269 57 L HN 0.112 8.170 8.230 -0.075 0.128 0.452 58 Q N -3.526 116.208 119.800 -0.109 0.000 2.431 58 Q HA -0.403 3.951 4.340 -0.063 -0.052 0.344 58 Q C -1.116 174.812 176.000 -0.120 0.000 1.384 58 Q CA 1.310 57.059 55.803 -0.090 0.000 0.984 58 Q CB -3.256 25.443 28.738 -0.066 0.000 1.204 58 Q HN 0.357 8.377 8.270 -0.079 0.202 0.392 59 C N -6.082 113.140 119.300 -0.131 0.000 3.295 59 C HA 0.346 4.782 4.460 -0.039 0.000 0.341 59 C C -1.958 172.996 174.990 -0.060 0.000 1.418 59 C CA -2.184 56.766 59.018 -0.114 0.000 1.240 59 C CB 2.942 30.485 27.740 -0.330 0.000 1.562 59 C HN 0.394 8.454 8.230 -0.118 0.099 0.457 60 S N -0.560 115.142 115.700 0.004 0.000 2.616 60 S HA 0.270 4.735 4.470 -0.009 0.000 0.277 60 S C 0.008 174.619 174.600 0.018 0.000 1.234 60 S CA -2.692 55.515 58.200 0.012 0.000 1.028 60 S CB -0.081 63.139 63.200 0.034 0.000 0.988 60 S HN -0.018 8.329 8.310 0.061 0.000 0.522 61 P HA -0.127 4.273 4.420 -0.033 0.000 0.216 61 P C 0.752 178.064 177.300 0.020 0.000 1.150 61 P CA 2.165 65.257 63.100 -0.012 0.000 0.843 61 P CB -0.100 31.583 31.700 -0.028 0.000 0.787 62 D N -1.946 118.471 120.400 0.028 0.000 2.242 62 D HA -0.352 4.293 4.640 0.009 0.000 0.190 62 D C 2.057 178.394 176.300 0.062 0.000 1.012 62 D CA 4.020 58.039 54.000 0.031 0.000 0.875 62 D CB -0.912 39.904 40.800 0.027 0.000 0.922 62 D HN 0.472 8.851 8.370 0.018 0.002 0.448 63 Y N -0.587 119.680 120.300 -0.054 0.000 2.151 63 Y HA -0.398 4.295 4.550 -0.060 -0.179 0.284 63 Y C 1.541 177.393 175.900 -0.080 0.000 1.166 63 Y CA 3.519 61.580 58.100 -0.065 0.000 1.163 63 Y CB 0.166 38.588 38.460 -0.064 0.000 0.974 63 Y HN -0.350 7.909 8.280 0.190 0.135 0.511 64 L N -3.993 117.353 121.223 0.205 0.000 2.298 64 L HA -0.217 4.211 4.340 0.147 0.000 0.209 64 L C 1.628 178.506 176.870 0.014 0.000 1.084 64 L CA 2.164 57.063 54.840 0.099 0.000 0.816 64 L CB 0.098 42.164 42.059 0.012 0.000 0.967 64 L HN -0.364 7.845 8.230 0.156 0.114 0.460 65 L N -2.351 118.873 121.223 0.002 0.000 1.989 65 L HA -0.424 3.902 4.340 -0.025 0.000 0.211 65 L C 1.442 178.299 176.870 -0.022 0.000 1.071 65 L CA 3.064 57.894 54.840 -0.016 0.000 0.749 65 L CB -0.075 41.975 42.059 -0.016 0.000 0.890 65 L HN 0.188 8.321 8.230 0.016 0.106 0.431 66 K N -5.585 114.797 120.400 -0.030 0.000 2.044 66 K HA -0.004 4.292 4.320 -0.040 0.000 0.204 66 K C 0.550 177.103 176.600 -0.079 0.000 1.045 66 K CA 0.761 57.016 56.287 -0.053 0.000 0.951 66 K CB 1.354 33.815 32.500 -0.066 0.000 0.738 66 K HN 0.131 8.261 8.250 -0.019 0.108 0.443 67 G N -0.731 107.994 108.800 -0.125 0.000 2.721 67 G HA2 -0.264 3.593 3.960 -0.218 0.000 0.462 67 G HA3 -0.264 3.592 3.960 -0.173 0.000 0.462 67 G C -1.083 173.593 174.900 -0.374 0.000 1.062 67 G CA -0.439 44.529 45.100 -0.220 0.000 1.233 67 G HN -0.016 8.090 8.290 -0.111 0.117 0.545 68 D N 3.155 123.096 120.400 -0.765 0.000 3.068 68 D HA 0.187 4.531 4.640 -0.494 0.000 0.327 68 D C -0.928 174.696 176.300 -1.127 0.000 1.361 68 D CA -0.479 52.988 54.000 -0.888 0.000 0.877 68 D CB -0.099 40.210 40.800 -0.818 0.000 1.088 68 D HN -0.039 7.778 8.370 -0.922 0.000 0.489 69 L N -0.813 120.005 121.223 -0.674 0.000 2.408 69 L HA 0.255 4.476 4.340 -0.199 0.000 0.215 69 L C -1.312 175.473 176.870 -0.142 0.000 1.081 69 L CA -0.143 54.468 54.840 -0.383 0.000 0.840 69 L CB 2.265 43.998 42.059 -0.543 0.000 1.002 69 L HN 0.082 7.827 8.230 -0.525 0.170 0.468 70 S N -1.579 114.068 115.700 -0.089 0.000 3.939 70 S HA 0.278 4.753 4.470 0.008 0.000 0.302 70 S C -1.968 172.623 174.600 -0.015 0.000 1.108 70 S CA -0.617 57.595 58.200 0.020 0.000 1.225 70 S CB 1.792 65.080 63.200 0.146 0.000 1.467 70 S HN 0.097 8.311 8.310 -0.159 0.000 0.735 71 Q N -3.937 115.874 119.800 0.018 0.000 2.556 71 Q HA 0.241 4.571 4.340 -0.016 0.000 0.301 71 Q C -1.916 174.092 176.000 0.013 0.000 0.768 71 Q CA 0.257 56.059 55.803 -0.001 0.000 1.054 71 Q CB 0.520 29.252 28.738 -0.011 0.000 1.425 71 Q HN 0.227 8.524 8.270 0.045 0.000 0.378 72 T N -0.091 114.482 114.554 0.031 0.000 2.663 72 T HA 0.119 4.477 4.350 0.013 0.000 0.305 72 T C -2.011 172.712 174.700 0.038 0.000 1.660 72 T CA 0.009 62.122 62.100 0.023 0.000 0.976 72 T CB 0.810 69.686 68.868 0.013 0.000 1.705 72 T HN -0.289 7.985 8.240 0.056 0.000 0.494 73 N N 1.958 120.664 118.700 0.010 0.000 2.537 73 N HA -0.300 4.428 4.740 -0.022 0.000 0.286 73 N C -0.744 174.781 175.510 0.024 0.000 1.245 73 N CA 0.957 53.999 53.050 -0.012 0.000 0.704 73 N CB -0.755 37.689 38.487 -0.071 0.000 0.910 73 N HN 0.452 8.832 8.380 0.001 0.000 0.542 74 V N -2.050 117.877 119.914 0.022 0.000 4.935 74 V HA -0.390 3.743 4.120 0.022 0.000 0.273 74 V C -0.583 175.546 176.094 0.058 0.000 0.517 74 V CA 0.758 63.081 62.300 0.038 0.000 0.745 74 V CB -0.243 31.604 31.823 0.040 0.000 0.647 74 V HN 0.064 8.258 8.190 0.007 0.000 1.220 75 A N -5.353 117.495 122.820 0.046 0.000 2.312 75 A HA -0.365 4.033 4.320 0.028 -0.061 0.286 75 A C -0.881 176.737 177.584 0.056 0.000 1.425 75 A CA 0.818 52.874 52.037 0.031 0.000 0.748 75 A CB -1.864 17.133 19.000 -0.005 0.000 1.126 75 A HN -0.274 7.872 8.150 0.034 0.024 0.368 76 Y N 0.000 120.268 120.300 -0.053 0.000 2.660 76 Y HA 0.000 4.527 4.550 -0.038 0.000 0.201 76 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 76 Y CB 0.000 38.442 38.460 -0.031 0.000 1.050 76 Y HN 0.000 8.300 8.280 0.203 0.102 0.758