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 2juw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIQSKYSNT QVESLIAEIL VVLEKHKAPT DLSLMALGNC VTHLLERKVP DATA SEQUENCE SESRQAVAEQ FAKALAQSVK SNLEHHHHHH 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 4.474 4.480 -0.011 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 A N 2.429 125.239 122.820 -0.017 0.000 2.277 2 A HA 0.513 4.819 4.320 -0.023 0.000 0.318 2 A C -1.141 176.427 177.584 -0.027 0.000 1.339 2 A CA -0.206 51.818 52.037 -0.021 0.000 0.875 2 A CB 0.049 19.039 19.000 -0.017 0.000 1.158 2 A HN 0.195 8.337 8.150 -0.014 0.000 0.514 3 I N 4.658 125.206 120.570 -0.037 0.000 2.428 3 I HA 0.081 4.225 4.170 -0.043 0.000 0.279 3 I C -0.572 175.504 176.117 -0.069 0.000 1.040 3 I CA -0.541 60.728 61.300 -0.051 0.000 1.171 3 I CB 0.360 38.326 38.000 -0.057 0.000 1.312 3 I HN 0.410 8.598 8.210 -0.037 0.000 0.470 4 Q N 7.921 127.683 119.800 -0.062 0.000 2.293 4 Q HA 0.157 4.455 4.340 -0.070 0.000 0.263 4 Q C -0.855 175.079 176.000 -0.111 0.000 1.002 4 Q CA -0.253 55.508 55.803 -0.070 0.000 0.910 4 Q CB -0.011 28.700 28.738 -0.044 0.000 1.185 4 Q HN 0.422 8.663 8.270 -0.048 0.000 0.401 5 S N 4.542 120.150 115.700 -0.153 0.000 2.502 5 S HA 0.214 4.512 4.470 -0.288 0.000 0.304 5 S C -0.194 174.291 174.600 -0.192 0.000 1.097 5 S CA -0.626 57.406 58.200 -0.280 0.000 1.045 5 S CB 2.535 65.463 63.200 -0.454 0.000 1.019 5 S HN 0.301 8.537 8.310 -0.124 0.000 0.481 6 K N 3.925 124.247 120.400 -0.130 0.000 2.057 6 K HA -0.261 4.066 4.320 0.011 0.000 0.206 6 K C 0.055 176.700 176.600 0.076 0.000 1.050 6 K CA 1.899 58.200 56.287 0.025 0.000 0.935 6 K CB 0.274 32.857 32.500 0.137 0.000 0.715 6 K HN 0.507 8.672 8.250 -0.142 0.000 0.439 7 Y N -2.798 117.507 120.300 0.008 0.000 2.691 7 Y HA 0.163 4.718 4.550 0.009 0.000 0.338 7 Y C -1.117 174.789 175.900 0.008 0.000 1.148 7 Y CA -3.961 54.144 58.100 0.009 0.000 1.430 7 Y CB -1.563 36.905 38.460 0.012 0.000 1.303 7 Y HN -0.536 7.720 8.280 -0.040 0.000 0.499 8 S N 4.126 119.812 115.700 -0.024 0.000 2.589 8 S HA -0.102 4.288 4.470 -0.132 0.000 0.265 8 S C 1.111 175.708 174.600 -0.006 0.000 1.342 8 S CA 0.349 58.514 58.200 -0.059 0.000 1.005 8 S CB 1.879 65.061 63.200 -0.030 0.000 0.909 8 S HN -0.490 7.834 8.310 0.023 0.000 0.555 9 N N 0.932 119.621 118.700 -0.018 0.000 2.223 9 N HA -0.347 4.412 4.740 0.031 0.000 0.185 9 N C 1.958 177.481 175.510 0.022 0.000 1.016 9 N CA 3.454 56.510 53.050 0.010 0.000 0.863 9 N CB -0.753 37.732 38.487 -0.004 0.000 0.983 9 N HN 0.538 8.893 8.380 -0.041 0.000 0.429 10 T N 0.467 115.029 114.554 0.013 0.000 2.746 10 T HA -0.354 4.004 4.350 0.014 0.000 0.267 10 T C 1.915 176.632 174.700 0.030 0.000 1.039 10 T CA 4.413 66.523 62.100 0.017 0.000 1.142 10 T CB -0.789 68.085 68.868 0.009 0.000 0.866 10 T HN 0.082 8.311 8.240 0.003 0.012 0.444 11 Q N 1.878 121.703 119.800 0.042 0.000 2.020 11 Q HA -0.192 4.176 4.340 0.047 0.000 0.202 11 Q C 2.245 178.288 176.000 0.071 0.000 0.982 11 Q CA 3.021 58.861 55.803 0.060 0.000 0.838 11 Q CB -0.727 28.063 28.738 0.088 0.000 0.899 11 Q HN -0.611 7.590 8.270 0.037 0.092 0.423 12 V N 0.140 120.110 119.914 0.095 0.000 2.255 12 V HA -0.611 3.568 4.120 0.098 0.000 0.247 12 V C 1.752 177.882 176.094 0.060 0.000 1.051 12 V CA 4.592 66.950 62.300 0.097 0.000 1.018 12 V CB -0.358 31.543 31.823 0.130 0.000 0.641 12 V HN 0.208 8.459 8.190 0.101 0.000 0.445 13 E N -0.210 120.018 120.200 0.047 0.000 2.110 13 E HA -0.387 3.982 4.350 0.031 0.000 0.193 13 E C 2.476 179.091 176.600 0.026 0.000 0.988 13 E CA 3.528 59.947 56.400 0.031 0.000 0.804 13 E CB -0.205 29.508 29.700 0.022 0.000 0.745 13 E HN 0.172 8.453 8.360 0.048 0.108 0.458 14 S N 0.406 116.122 115.700 0.027 0.000 2.402 14 S HA -0.255 4.224 4.470 0.016 0.000 0.229 14 S C 2.071 176.684 174.600 0.022 0.000 1.021 14 S CA 3.799 62.011 58.200 0.021 0.000 0.974 14 S CB -0.104 63.108 63.200 0.021 0.000 0.800 14 S HN -0.157 8.171 8.310 0.031 0.000 0.484 15 L N 2.670 123.911 121.223 0.030 0.000 2.027 15 L HA -0.309 4.045 4.340 0.023 0.000 0.206 15 L C 1.025 177.910 176.870 0.025 0.000 1.074 15 L CA 2.997 57.854 54.840 0.028 0.000 0.745 15 L CB -0.400 41.680 42.059 0.035 0.000 0.898 15 L HN -0.106 8.059 8.230 0.037 0.087 0.433 16 I N -1.418 119.169 120.570 0.029 0.000 2.226 16 I HA -0.636 3.552 4.170 0.030 0.000 0.245 16 I C 1.678 177.805 176.117 0.016 0.000 1.100 16 I CA 4.358 65.674 61.300 0.027 0.000 1.374 16 I CB -0.596 37.422 38.000 0.029 0.000 1.057 16 I HN 0.166 8.396 8.210 0.034 0.000 0.413 17 A N -1.601 121.227 122.820 0.013 0.000 1.972 17 A HA -0.341 3.981 4.320 0.002 0.000 0.219 17 A C 1.903 179.487 177.584 0.001 0.000 1.169 17 A CA 3.220 55.260 52.037 0.005 0.000 0.635 17 A CB -1.122 17.881 19.000 0.005 0.000 0.810 17 A HN 0.277 8.327 8.150 0.017 0.109 0.446 18 E N -0.748 119.455 120.200 0.005 0.000 2.076 18 E HA -0.197 4.151 4.350 -0.003 0.000 0.190 18 E C 2.283 178.883 176.600 -0.001 0.000 0.979 18 E CA 2.709 59.110 56.400 0.002 0.000 0.807 18 E CB 0.177 29.881 29.700 0.007 0.000 0.761 18 E HN -0.460 7.765 8.360 0.011 0.141 0.454 19 I N -3.349 117.223 120.570 0.005 0.000 2.546 19 I HA -0.311 3.862 4.170 0.005 0.000 0.255 19 I C 1.638 177.751 176.117 -0.006 0.000 1.163 19 I CA 3.288 64.591 61.300 0.005 0.000 1.457 19 I CB -0.382 37.628 38.000 0.016 0.000 1.092 19 I HN -0.309 7.907 8.210 0.010 0.000 0.434 20 L N 0.365 121.582 121.223 -0.010 0.000 2.093 20 L HA -0.321 4.004 4.340 -0.024 0.000 0.208 20 L C 2.287 179.127 176.870 -0.051 0.000 1.085 20 L CA 3.162 57.987 54.840 -0.024 0.000 0.755 20 L CB -0.670 41.380 42.059 -0.015 0.000 0.904 20 L HN -0.236 7.897 8.230 -0.002 0.095 0.435 21 V N -0.352 119.537 119.914 -0.041 0.000 2.407 21 V HA -0.454 3.631 4.120 -0.059 0.000 0.248 21 V C 2.375 178.418 176.094 -0.084 0.000 1.055 21 V CA 4.020 66.289 62.300 -0.053 0.000 1.049 21 V CB -1.229 30.576 31.823 -0.030 0.000 0.662 21 V HN -0.279 7.807 8.190 -0.025 0.090 0.455 22 V N -0.244 119.631 119.914 -0.064 0.000 2.295 22 V HA -0.464 3.629 4.120 -0.045 0.000 0.246 22 V C 2.426 178.379 176.094 -0.235 0.000 1.049 22 V CA 3.928 66.190 62.300 -0.064 0.000 1.024 22 V CB -0.911 30.919 31.823 0.012 0.000 0.648 22 V HN -0.467 7.608 8.190 -0.038 0.092 0.447 23 L N -1.795 119.303 121.223 -0.208 0.000 2.012 23 L HA -0.460 3.644 4.340 -0.393 0.000 0.210 23 L C 2.099 178.645 176.870 -0.541 0.000 1.073 23 L CA 3.390 58.024 54.840 -0.343 0.000 0.748 23 L CB -0.513 41.487 42.059 -0.097 0.000 0.891 23 L HN -0.273 7.898 8.230 -0.098 0.000 0.431 24 E N -1.999 118.029 120.200 -0.286 0.000 2.274 24 E HA -0.279 3.965 4.350 -0.176 0.000 0.194 24 E C 2.474 178.942 176.600 -0.220 0.000 0.996 24 E CA 2.245 58.523 56.400 -0.203 0.000 0.840 24 E CB -0.299 29.337 29.700 -0.106 0.000 0.772 24 E HN 0.169 8.304 8.360 -0.197 0.107 0.491 25 K N -0.806 119.431 120.400 -0.271 0.000 2.113 25 K HA -0.236 4.034 4.320 -0.083 0.000 0.208 25 K C 1.153 177.695 176.600 -0.096 0.000 1.047 25 K CA 2.357 58.552 56.287 -0.153 0.000 0.928 25 K CB 0.257 32.702 32.500 -0.091 0.000 0.716 25 K HN -0.056 7.788 8.250 -0.300 0.227 0.446 26 H N -7.385 111.683 119.070 -0.003 0.000 2.784 26 H HA 0.272 4.826 4.556 -0.003 0.000 0.273 26 H C -1.827 173.500 175.328 -0.002 0.000 1.112 26 H CA -2.179 53.867 56.048 -0.003 0.000 1.162 26 H CB -0.225 29.535 29.762 -0.005 0.000 1.586 26 H HN -0.666 7.040 8.280 -0.933 0.014 0.548 27 K N -3.881 116.451 120.400 -0.113 0.000 3.213 27 K HA -0.456 3.849 4.320 -0.103 -0.046 0.266 27 K C -0.752 175.875 176.600 0.046 0.000 0.911 27 K CA 0.757 57.015 56.287 -0.049 0.000 0.684 27 K CB -2.868 29.621 32.500 -0.019 0.000 1.402 27 K HN -0.612 7.321 8.250 -0.236 0.175 0.465 28 A N 0.817 123.725 122.820 0.146 0.000 2.561 28 A HA -0.111 4.317 4.320 0.179 0.000 0.234 28 A C -1.253 176.381 177.584 0.082 0.000 1.055 28 A CA -0.593 51.560 52.037 0.194 0.000 0.756 28 A CB 0.002 19.189 19.000 0.311 0.000 0.986 28 A HN -0.582 7.611 8.150 0.095 0.013 0.505 29 P HA 0.064 4.501 4.420 0.029 0.000 0.272 29 P C 0.427 177.748 177.300 0.035 0.000 1.230 29 P CA -0.745 62.377 63.100 0.037 0.000 0.788 29 P CB 0.526 32.243 31.700 0.029 0.000 0.949 30 T N -0.084 114.486 114.554 0.025 0.000 2.665 30 T HA -0.465 3.900 4.350 0.026 0.000 0.268 30 T C 1.566 176.282 174.700 0.026 0.000 1.035 30 T CA 4.721 66.835 62.100 0.024 0.000 1.151 30 T CB -0.343 68.536 68.868 0.018 0.000 0.862 30 T HN 0.161 8.413 8.240 0.020 0.000 0.438 31 D N 0.777 121.190 120.400 0.022 0.000 2.106 31 D HA -0.212 4.440 4.640 0.020 0.000 0.191 31 D C 2.294 178.607 176.300 0.022 0.000 0.997 31 D CA 3.252 57.264 54.000 0.020 0.000 0.834 31 D CB -0.070 40.739 40.800 0.016 0.000 0.956 31 D HN 0.185 8.567 8.370 0.020 0.000 0.448 32 L N -1.135 120.103 121.223 0.025 0.000 2.156 32 L HA -0.174 4.175 4.340 0.015 0.000 0.208 32 L C 1.435 178.327 176.870 0.036 0.000 1.095 32 L CA 2.273 57.128 54.840 0.024 0.000 0.770 32 L CB -0.210 41.863 42.059 0.024 0.000 0.914 32 L HN -0.240 8.006 8.230 0.027 0.000 0.439 33 S N 1.130 116.859 115.700 0.049 0.000 2.368 33 S HA -0.317 4.199 4.470 0.075 0.000 0.224 33 S C 2.090 176.717 174.600 0.045 0.000 1.029 33 S CA 4.727 62.961 58.200 0.058 0.000 0.988 33 S CB -0.270 62.963 63.200 0.054 0.000 0.838 33 S HN 0.133 8.393 8.310 0.046 0.078 0.462 34 L N 0.864 122.110 121.223 0.039 0.000 2.083 34 L HA -0.401 3.968 4.340 0.047 0.000 0.209 34 L C 1.909 178.800 176.870 0.036 0.000 1.083 34 L CA 3.104 57.968 54.840 0.040 0.000 0.752 34 L CB -0.480 41.600 42.059 0.036 0.000 0.899 34 L HN 0.529 8.673 8.230 0.036 0.108 0.433 35 M N -0.190 119.426 119.600 0.027 0.000 2.067 35 M HA -0.465 4.026 4.480 0.019 0.000 0.260 35 M C 1.607 177.915 176.300 0.014 0.000 1.069 35 M CA 3.729 59.039 55.300 0.018 0.000 1.117 35 M CB -0.062 32.544 32.600 0.010 0.000 1.334 35 M HN -0.438 7.778 8.290 0.026 0.090 0.407 36 A N -0.021 122.808 122.820 0.015 0.000 1.858 36 A HA -0.289 4.025 4.320 -0.009 0.000 0.216 36 A C 2.226 179.816 177.584 0.010 0.000 1.190 36 A CA 3.165 55.206 52.037 0.006 0.000 0.617 36 A CB -0.721 18.289 19.000 0.017 0.000 0.827 36 A HN 0.061 8.224 8.150 0.021 0.000 0.443 37 L N -2.803 118.438 121.223 0.030 0.000 2.046 37 L HA -0.293 4.067 4.340 0.033 0.000 0.208 37 L C 2.653 179.546 176.870 0.040 0.000 1.077 37 L CA 2.626 57.490 54.840 0.041 0.000 0.747 37 L CB -1.315 40.781 42.059 0.061 0.000 0.896 37 L HN 0.557 8.702 8.230 0.037 0.108 0.432 38 G N -1.720 107.104 108.800 0.040 0.000 2.440 38 G HA2 -0.416 3.570 3.960 0.043 0.000 0.218 38 G HA3 -0.416 3.612 3.960 0.035 -0.047 0.218 38 G C 1.506 176.411 174.900 0.008 0.000 1.154 38 G CA 2.184 47.303 45.100 0.032 0.000 0.767 38 G HN 0.391 8.595 8.290 0.040 0.110 0.552 39 N N 1.874 120.579 118.700 0.010 0.000 2.244 39 N HA -0.217 4.529 4.740 0.010 0.000 0.183 39 N C 1.802 177.331 175.510 0.032 0.000 1.016 39 N CA 3.456 56.512 53.050 0.010 0.000 0.866 39 N CB 0.268 38.756 38.487 0.001 0.000 0.980 39 N HN -0.316 8.070 8.380 0.011 0.000 0.430 40 C N 1.117 120.426 119.300 0.015 0.000 2.440 40 C HA -0.274 4.172 4.460 -0.022 0.000 0.278 40 C C 2.022 177.100 174.990 0.146 0.000 1.295 40 C CA 3.178 62.219 59.018 0.039 0.000 1.738 40 C CB -0.236 27.491 27.740 -0.021 0.000 1.987 40 C HN -0.052 8.066 8.230 0.004 0.114 0.492 41 V N 0.818 120.740 119.914 0.013 0.000 2.261 41 V HA -0.514 3.535 4.120 -0.119 0.000 0.246 41 V C 1.922 177.933 176.094 -0.139 0.000 1.047 41 V CA 4.673 66.897 62.300 -0.127 0.000 1.015 41 V CB -0.556 31.087 31.823 -0.299 0.000 0.642 41 V HN 0.198 8.306 8.190 0.002 0.083 0.446 42 T N 0.507 115.009 114.554 -0.087 0.000 2.833 42 T HA -0.440 3.839 4.350 -0.119 0.000 0.269 42 T C 1.123 175.799 174.700 -0.039 0.000 1.054 42 T CA 4.897 66.953 62.100 -0.074 0.000 1.135 42 T CB -0.287 68.558 68.868 -0.038 0.000 0.869 42 T HN -0.296 7.907 8.240 -0.062 0.000 0.466 43 H N 2.402 121.429 119.070 -0.073 0.000 2.353 43 H HA -0.286 4.242 4.556 -0.046 0.000 0.298 43 H C 1.572 176.864 175.328 -0.059 0.000 1.103 43 H CA 3.787 59.802 56.048 -0.055 0.000 1.293 43 H CB -0.007 29.729 29.762 -0.044 0.000 1.372 43 H HN 0.236 8.391 8.280 0.126 0.201 0.501 44 L N -2.136 118.795 121.223 -0.487 0.000 2.156 44 L HA -0.263 3.618 4.340 -0.765 0.000 0.208 44 L C 2.071 178.774 176.870 -0.277 0.000 1.095 44 L CA 2.064 56.607 54.840 -0.495 0.000 0.770 44 L CB -0.048 41.853 42.059 -0.262 0.000 0.914 44 L HN -0.697 7.317 8.230 -0.167 0.115 0.439 45 L N -0.536 120.566 121.223 -0.202 0.000 1.994 45 L HA -0.431 3.830 4.340 -0.132 0.000 0.208 45 L C 2.712 179.510 176.870 -0.120 0.000 1.071 45 L CA 3.122 57.877 54.840 -0.143 0.000 0.745 45 L CB -0.455 41.530 42.059 -0.124 0.000 0.892 45 L HN -0.674 7.353 8.230 -0.194 0.088 0.431 46 E N -5.110 115.022 120.200 -0.114 0.000 2.418 46 E HA -0.222 4.089 4.350 -0.065 0.000 0.197 46 E C 1.727 178.271 176.600 -0.094 0.000 1.026 46 E CA 1.647 57.998 56.400 -0.081 0.000 0.862 46 E CB -0.547 29.122 29.700 -0.052 0.000 0.799 46 E HN -0.010 8.278 8.360 -0.119 0.000 0.518 47 R N -1.144 119.264 120.500 -0.153 0.000 2.072 47 R HA -0.033 4.249 4.340 -0.096 0.000 0.214 47 R C 1.478 177.707 176.300 -0.117 0.000 1.168 47 R CA 1.444 57.455 56.100 -0.147 0.000 1.020 47 R CB 0.356 30.503 30.300 -0.254 0.000 0.914 47 R HN -0.619 7.340 8.270 -0.202 0.189 0.449 48 K N -2.459 117.859 120.400 -0.138 0.000 2.244 48 K HA -0.059 4.213 4.320 -0.080 0.000 0.200 48 K C 0.162 176.716 176.600 -0.076 0.000 1.052 48 K CA 1.010 57.238 56.287 -0.099 0.000 0.980 48 K CB 1.552 33.988 32.500 -0.106 0.000 0.838 48 K HN -0.018 8.014 8.250 -0.184 0.108 0.481 49 V N 2.765 122.629 119.914 -0.084 0.000 2.385 49 V HA 0.305 4.394 4.120 -0.052 0.000 0.269 49 V C -1.903 174.160 176.094 -0.050 0.000 1.043 49 V CA -3.011 59.252 62.300 -0.063 0.000 0.906 49 V CB 0.005 31.788 31.823 -0.068 0.000 0.995 49 V HN -0.656 7.470 8.190 -0.106 0.000 0.467 50 P HA 0.052 4.454 4.420 -0.030 0.000 0.268 50 P C -0.065 177.219 177.300 -0.026 0.000 1.208 50 P CA -0.106 62.977 63.100 -0.028 0.000 0.777 50 P CB 0.823 32.511 31.700 -0.021 0.000 0.875 51 S N 1.406 117.093 115.700 -0.022 0.000 2.374 51 S HA -0.416 4.040 4.470 -0.023 0.000 0.227 51 S C 1.609 176.201 174.600 -0.014 0.000 1.037 51 S CA 4.533 62.721 58.200 -0.019 0.000 1.024 51 S CB -0.268 62.923 63.200 -0.015 0.000 0.861 51 S HN 0.381 8.679 8.310 -0.020 0.000 0.456 52 E N -0.496 119.697 120.200 -0.011 0.000 2.106 52 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 52 E C 2.026 178.622 176.600 -0.005 0.000 0.984 52 E CA 2.932 59.328 56.400 -0.006 0.000 0.806 52 E CB -0.940 28.758 29.700 -0.004 0.000 0.750 52 E HN 0.377 8.714 8.360 -0.012 0.016 0.458 53 S N 1.638 117.333 115.700 -0.009 0.000 2.446 53 S HA -0.120 4.349 4.470 -0.001 0.000 0.225 53 S C 1.740 176.333 174.600 -0.011 0.000 1.016 53 S CA 2.904 61.099 58.200 -0.007 0.000 0.943 53 S CB -0.237 62.957 63.200 -0.010 0.000 0.786 53 S HN -0.581 7.722 8.310 -0.012 0.000 0.508 54 R N 2.273 122.761 120.500 -0.020 0.000 2.105 54 R HA -0.429 3.887 4.340 -0.040 0.000 0.239 54 R C 2.255 178.544 176.300 -0.019 0.000 1.135 54 R CA 3.652 59.735 56.100 -0.029 0.000 0.967 54 R CB -0.239 30.040 30.300 -0.034 0.000 0.861 54 R HN 0.333 8.372 8.270 -0.020 0.219 0.442 55 Q N -1.621 118.175 119.800 -0.008 0.000 2.049 55 Q HA -0.275 4.066 4.340 0.002 0.000 0.198 55 Q C 2.149 178.157 176.000 0.013 0.000 0.971 55 Q CA 2.812 58.617 55.803 0.003 0.000 0.833 55 Q CB -0.198 28.543 28.738 0.004 0.000 0.896 55 Q HN -0.589 7.664 8.270 -0.008 0.012 0.434 56 A N 0.594 123.422 122.820 0.013 0.000 1.877 56 A HA -0.249 4.086 4.320 0.026 0.000 0.216 56 A C 2.006 179.612 177.584 0.036 0.000 1.186 56 A CA 2.936 54.987 52.037 0.023 0.000 0.620 56 A CB -0.537 18.474 19.000 0.018 0.000 0.822 56 A HN -0.687 7.399 8.150 0.007 0.068 0.443 57 V N -1.780 118.151 119.914 0.028 0.000 2.407 57 V HA -0.473 3.835 4.120 0.066 -0.149 0.248 57 V C 2.038 178.178 176.094 0.078 0.000 1.055 57 V CA 3.674 66.001 62.300 0.045 0.000 1.049 57 V CB -1.131 30.696 31.823 0.006 0.000 0.662 57 V HN 0.471 8.668 8.190 0.012 0.000 0.455 58 A N -0.461 122.383 122.820 0.040 0.000 1.902 58 A HA -0.347 3.998 4.320 0.041 0.000 0.217 58 A C 2.322 179.979 177.584 0.122 0.000 1.181 58 A CA 3.383 55.455 52.037 0.058 0.000 0.623 58 A CB -0.802 18.208 19.000 0.016 0.000 0.818 58 A HN -0.432 7.649 8.150 0.015 0.078 0.443 59 E N -1.926 118.325 120.200 0.085 0.000 2.072 59 E HA -0.398 3.998 4.350 0.078 0.000 0.191 59 E C 2.614 179.267 176.600 0.089 0.000 0.985 59 E CA 3.137 59.583 56.400 0.077 0.000 0.801 59 E CB 0.028 29.758 29.700 0.050 0.000 0.750 59 E HN -0.240 8.156 8.360 0.061 0.000 0.452 60 Q N -0.926 118.931 119.800 0.096 0.000 2.172 60 Q HA -0.245 4.129 4.340 0.056 0.000 0.200 60 Q C 2.293 178.357 176.000 0.107 0.000 0.964 60 Q CA 2.579 58.433 55.803 0.084 0.000 0.855 60 Q CB -0.325 28.458 28.738 0.075 0.000 0.918 60 Q HN -0.105 8.221 8.270 0.092 0.000 0.444 61 F N 2.200 122.156 119.950 0.011 0.000 2.171 61 F HA -0.410 4.125 4.527 0.013 0.000 0.300 61 F C 0.733 176.541 175.800 0.013 0.000 1.090 61 F CA 3.364 61.371 58.000 0.012 0.000 1.293 61 F CB 0.099 39.104 39.000 0.010 0.000 1.013 61 F HN 0.299 8.664 8.300 0.282 0.104 0.486 62 A N -0.905 122.012 122.820 0.161 0.000 1.873 62 A HA -0.353 4.008 4.320 0.069 0.000 0.215 62 A C 1.839 179.415 177.584 -0.014 0.000 1.186 62 A CA 3.361 55.442 52.037 0.073 0.000 0.616 62 A CB -0.811 18.250 19.000 0.102 0.000 0.823 62 A HN -0.139 8.042 8.150 0.225 0.104 0.442 63 K N -1.240 119.161 120.400 0.002 0.000 2.057 63 K HA -0.366 3.952 4.320 -0.004 0.000 0.207 63 K C 2.264 178.834 176.600 -0.049 0.000 1.049 63 K CA 3.171 59.451 56.287 -0.011 0.000 0.931 63 K CB -0.087 32.418 32.500 0.008 0.000 0.714 63 K HN -0.220 8.050 8.250 0.033 0.000 0.440 64 A N -0.034 122.733 122.820 -0.090 0.000 1.858 64 A HA -0.215 4.057 4.320 -0.081 0.000 0.216 64 A C 2.357 179.838 177.584 -0.172 0.000 1.190 64 A CA 3.030 54.987 52.037 -0.132 0.000 0.617 64 A CB -0.719 18.172 19.000 -0.181 0.000 0.827 64 A HN 0.086 8.084 8.150 -0.076 0.105 0.443 65 L N -0.974 120.089 121.223 -0.265 0.000 2.017 65 L HA -0.367 3.837 4.340 -0.227 0.000 0.208 65 L C 1.958 178.764 176.870 -0.108 0.000 1.073 65 L CA 3.395 58.099 54.840 -0.227 0.000 0.745 65 L CB -0.431 41.461 42.059 -0.278 0.000 0.894 65 L HN -0.279 7.743 8.230 -0.345 0.000 0.432 66 A N -2.202 120.573 122.820 -0.074 0.000 1.902 66 A HA -0.370 3.935 4.320 -0.025 0.000 0.217 66 A C 2.491 180.062 177.584 -0.021 0.000 1.181 66 A CA 3.240 55.258 52.037 -0.031 0.000 0.623 66 A CB -0.649 18.344 19.000 -0.012 0.000 0.818 66 A HN 0.277 8.376 8.150 -0.084 0.000 0.443 67 Q N -2.586 117.198 119.800 -0.027 0.000 2.378 67 Q HA -0.235 4.108 4.340 0.005 0.000 0.205 67 Q C 2.302 178.290 176.000 -0.019 0.000 0.954 67 Q CA 2.121 57.917 55.803 -0.012 0.000 0.901 67 Q CB 0.005 28.738 28.738 -0.008 0.000 0.981 67 Q HN 0.114 8.360 8.270 -0.041 0.000 0.483 68 S N 0.631 116.308 115.700 -0.039 0.000 2.368 68 S HA -0.220 4.230 4.470 -0.034 0.000 0.224 68 S C 1.720 176.305 174.600 -0.025 0.000 1.029 68 S CA 3.938 62.115 58.200 -0.039 0.000 0.988 68 S CB -0.104 63.060 63.200 -0.061 0.000 0.838 68 S HN -0.366 7.779 8.310 -0.056 0.131 0.462 69 V N 1.916 121.817 119.914 -0.022 0.000 2.427 69 V HA -0.261 4.014 4.120 -0.009 -0.160 0.248 69 V C 1.670 177.770 176.094 0.009 0.000 1.051 69 V CA 3.205 65.500 62.300 -0.008 0.000 1.048 69 V CB -0.542 31.276 31.823 -0.008 0.000 0.666 69 V HN -0.520 7.651 8.190 -0.031 0.000 0.456 70 K N -2.336 118.074 120.400 0.016 0.000 2.439 70 K HA -0.342 4.014 4.320 0.061 0.000 0.197 70 K C 1.729 178.354 176.600 0.041 0.000 1.041 70 K CA 2.617 58.931 56.287 0.044 0.000 0.970 70 K CB -0.379 32.150 32.500 0.047 0.000 0.773 70 K HN -0.220 7.957 8.250 0.005 0.077 0.479 71 S N -1.629 114.078 115.700 0.012 0.000 2.388 71 S HA -0.182 4.282 4.470 -0.009 0.000 0.223 71 S C 0.492 175.083 174.600 -0.016 0.000 1.034 71 S CA 2.260 60.454 58.200 -0.009 0.000 0.963 71 S CB 0.036 63.222 63.200 -0.024 0.000 0.827 71 S HN -0.582 7.531 8.310 0.003 0.199 0.481 72 N N -1.014 117.683 118.700 -0.005 0.000 2.494 72 N HA -0.147 4.581 4.740 -0.020 0.000 0.182 72 N C 1.452 176.974 175.510 0.019 0.000 1.076 72 N CA 1.628 54.675 53.050 -0.005 0.000 0.908 72 N CB -0.164 38.319 38.487 -0.006 0.000 0.967 72 N HN -0.605 7.774 8.380 -0.002 0.000 0.449 73 L N -0.626 120.628 121.223 0.051 0.000 1.976 73 L HA -0.212 4.180 4.340 0.087 0.000 0.209 73 L C 1.150 178.109 176.870 0.147 0.000 1.071 73 L CA 2.133 57.044 54.840 0.119 0.000 0.746 73 L CB 0.145 42.315 42.059 0.185 0.000 0.890 73 L HN -0.601 7.618 8.230 0.045 0.038 0.432 74 E N -3.230 117.012 120.200 0.071 0.000 4.277 74 E HA -0.522 3.759 4.350 -0.114 0.000 0.189 74 E C -0.224 176.221 176.600 -0.260 0.000 1.264 74 E CA 1.899 58.255 56.400 -0.074 0.000 2.321 74 E CB -0.802 28.870 29.700 -0.048 0.000 1.841 74 E HN -0.399 8.004 8.360 0.070 0.000 0.373 75 H N -1.066 118.031 119.070 0.045 0.000 2.387 75 H HA -0.284 4.296 4.556 0.039 0.000 0.315 75 H C -0.287 175.138 175.328 0.161 0.000 0.955 75 H CA 0.399 56.481 56.048 0.058 0.000 1.046 75 H CB -2.774 26.995 29.762 0.012 0.000 1.615 75 H HN 0.131 8.437 8.280 0.144 0.060 0.346 76 H N 0.039 119.104 119.070 -0.009 0.000 3.641 76 H HA -0.440 4.126 4.556 0.018 0.000 0.193 76 H C -0.862 174.417 175.328 -0.081 0.000 1.013 76 H CA 0.702 56.755 56.048 0.009 0.000 1.212 76 H CB -0.401 29.420 29.762 0.098 0.000 1.089 76 H HN 0.491 8.864 8.280 0.155 0.000 0.339 77 H N -3.562 115.354 119.070 -0.256 0.000 2.861 77 H HA -0.452 3.972 4.556 -0.348 -0.077 0.289 77 H C -1.471 173.593 175.328 -0.441 0.000 1.176 77 H CA 1.488 57.312 56.048 -0.374 0.000 1.146 77 H CB -1.174 28.370 29.762 -0.362 0.000 1.330 77 H HN -0.174 7.789 8.280 -0.123 0.243 0.379 78 H N -2.193 116.813 119.070 -0.106 0.000 4.474 78 H HA 0.107 4.580 4.556 -0.139 0.000 0.109 78 H C -1.312 174.093 175.328 0.127 0.000 1.226 78 H CA 0.041 56.062 56.048 -0.045 0.000 0.841 78 H CB 1.759 31.522 29.762 0.001 0.000 1.325 78 H HN -0.728 7.487 8.280 -0.054 0.033 0.200 79 H N -4.054 115.187 119.070 0.285 0.000 1.816 79 H HA -0.017 4.740 4.556 0.336 0.000 0.117 79 H C -1.697 173.815 175.328 0.305 0.000 0.917 79 H CA 0.867 57.081 56.048 0.277 0.000 0.429 79 H CB 1.510 31.384 29.762 0.187 0.000 0.328 79 H HN 0.062 8.629 8.280 0.479 0.000 0.225 80 H N 0.000 119.292 119.070 0.370 0.000 2.539 80 H HA 0.000 4.691 4.556 0.224 0.000 0.296 80 H CA 0.000 56.221 56.048 0.288 0.000 1.023 80 H CB 0.000 29.884 29.762 0.204 0.000 1.292 80 H HN 0.000 8.598 8.280 0.531 0.000 0.496