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 1xfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNVTLcEGPN KFKcHSGEcI TLDKVcNMAR DcRDWSDEPI KEcGTNEcLD DATA SEQUENCE NNGGcSHVcN DLKIGYEcLc PDGFQLVAQR RcE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 N N 2.718 121.419 118.700 0.001 0.000 2.416 2 N HA 0.035 4.776 4.740 0.001 0.000 0.246 2 N C -0.767 174.744 175.510 0.001 0.000 1.260 2 N CA 0.287 53.337 53.050 0.001 0.000 0.897 2 N CB 1.162 39.650 38.487 0.001 0.000 1.110 2 N HN -0.018 8.362 8.380 0.001 0.000 0.439 3 V N -2.637 117.277 119.914 0.001 0.000 2.769 3 V HA 0.308 4.428 4.120 0.001 0.000 0.312 3 V C -0.422 175.673 176.094 0.001 0.000 1.061 3 V CA -0.935 61.365 62.300 0.001 0.000 0.931 3 V CB 2.046 33.869 31.823 0.000 0.000 1.010 3 V HN -0.005 8.185 8.190 0.001 0.000 0.433 4 T N 3.817 118.372 114.554 0.002 0.000 2.848 4 T HA 0.054 4.406 4.350 0.003 0.000 0.283 4 T C -0.520 174.181 174.700 0.003 0.000 0.919 4 T CA 0.992 63.094 62.100 0.003 0.000 1.071 4 T CB -0.300 68.570 68.868 0.004 0.000 0.912 4 T HN 0.138 8.379 8.240 0.002 0.000 0.570 5 L N 4.891 126.116 121.223 0.003 0.000 2.612 5 L HA 0.144 4.485 4.340 0.002 0.000 0.256 5 L C -1.094 175.777 176.870 0.002 0.000 0.949 5 L CA -0.369 54.472 54.840 0.001 0.000 0.867 5 L CB 2.268 44.326 42.059 -0.002 0.000 1.417 5 L HN 0.077 8.309 8.230 0.003 0.000 0.414 6 c N 2.803 121.405 118.600 0.003 0.000 2.596 6 c HA 0.013 4.589 4.570 0.011 0.000 0.414 6 c C -0.796 173.296 174.090 0.003 0.000 1.396 6 c CA 0.181 56.513 56.329 0.006 0.000 1.698 6 c CB -0.337 42.178 42.510 0.009 0.000 2.572 6 c HN 0.198 8.428 8.230 0.001 0.000 0.604 7 E N 4.387 124.591 120.200 0.007 0.000 2.317 7 E HA 0.207 4.558 4.350 0.002 0.000 0.270 7 E C -0.803 175.802 176.600 0.009 0.000 0.885 7 E CA -0.185 56.218 56.400 0.005 0.000 0.760 7 E CB 3.462 33.164 29.700 0.004 0.000 1.227 7 E HN 0.267 8.633 8.360 0.010 0.000 0.434 8 G N 1.698 110.502 108.800 0.008 0.000 2.465 8 G HA2 -0.048 3.917 3.960 0.009 0.000 0.681 8 G HA3 -0.048 3.920 3.960 0.014 0.000 0.681 8 G C -1.718 173.190 174.900 0.013 0.000 1.340 8 G CA -0.827 44.280 45.100 0.011 0.000 0.884 8 G HN -0.113 8.180 8.290 0.005 0.000 0.650 9 P HA -0.000 4.427 4.420 0.013 0.000 0.222 9 P C -0.671 176.645 177.300 0.027 0.000 1.153 9 P CA 0.867 63.977 63.100 0.016 0.000 0.798 9 P CB 0.313 32.021 31.700 0.014 0.000 0.796 10 N N -4.069 114.650 118.700 0.031 0.000 2.376 10 N HA -0.042 4.731 4.740 0.054 0.000 0.249 10 N C -1.092 174.458 175.510 0.067 0.000 1.140 10 N CA -0.850 52.227 53.050 0.045 0.000 0.870 10 N CB -0.719 37.786 38.487 0.030 0.000 1.124 10 N HN 0.046 8.414 8.380 0.025 0.027 0.505 11 K N -1.005 119.435 120.400 0.066 0.000 2.098 11 K HA 0.183 4.555 4.320 0.087 0.000 0.257 11 K C -1.477 175.213 176.600 0.150 0.000 0.999 11 K CA -0.460 55.876 56.287 0.082 0.000 0.924 11 K CB 1.761 34.283 32.500 0.037 0.000 1.028 11 K HN -0.888 7.295 8.250 0.047 0.095 0.466 12 F N 0.411 120.353 119.950 -0.014 0.000 2.650 12 F HA 0.219 4.736 4.527 -0.016 0.000 0.310 12 F C -2.653 173.138 175.800 -0.015 0.000 1.112 12 F CA -0.620 57.370 58.000 -0.017 0.000 0.986 12 F CB 4.653 43.639 39.000 -0.024 0.000 1.285 12 F HN -0.022 8.386 8.300 0.179 0.000 0.440 13 K N 4.532 124.886 120.400 -0.077 0.000 2.221 13 K HA 0.701 5.331 4.320 0.147 -0.222 0.258 13 K C -1.495 175.244 176.600 0.230 0.000 0.944 13 K CA -2.139 54.188 56.287 0.066 0.000 0.823 13 K CB 1.523 33.980 32.500 -0.072 0.000 1.113 13 K HN 0.042 7.830 8.250 -0.770 0.000 0.431 14 c N 3.026 121.776 118.600 0.249 0.000 2.347 14 c HA 0.259 5.047 4.570 0.364 0.000 0.366 14 c C 0.761 174.974 174.090 0.205 0.000 1.241 14 c CA -1.046 55.432 56.329 0.248 0.000 2.360 14 c CB 1.477 44.083 42.510 0.159 0.000 2.290 14 c HN -0.068 8.152 8.230 0.185 0.121 0.587 15 H N 3.128 122.265 119.070 0.110 0.000 2.489 15 H HA -0.192 4.404 4.556 0.066 0.000 0.295 15 H C 0.152 175.514 175.328 0.056 0.000 1.082 15 H CA 2.109 58.204 56.048 0.077 0.000 1.295 15 H CB 0.049 29.863 29.762 0.086 0.000 1.380 15 H HN 0.504 8.951 8.280 0.278 0.000 0.548 16 S N -2.463 113.342 115.700 0.174 0.000 2.679 16 S HA 0.034 4.537 4.470 0.055 0.000 0.233 16 S C -0.708 173.937 174.600 0.075 0.000 0.951 16 S CA 0.268 58.520 58.200 0.086 0.000 0.973 16 S CB 0.326 63.564 63.200 0.063 0.000 0.778 16 S HN -0.292 8.081 8.310 0.181 0.046 0.477 17 G N 0.479 109.335 108.800 0.092 0.000 2.225 17 G HA2 -0.384 3.614 3.960 0.063 0.000 0.267 17 G HA3 -0.384 3.606 3.960 0.050 0.000 0.267 17 G C -0.527 174.407 174.900 0.057 0.000 1.024 17 G CA 0.733 45.871 45.100 0.064 0.000 0.784 17 G HN -0.314 7.879 8.290 0.129 0.175 0.507 18 E N -1.426 118.818 120.200 0.073 0.000 2.602 18 E HA -0.002 4.376 4.350 0.047 0.000 0.255 18 E C -1.471 175.176 176.600 0.078 0.000 1.268 18 E CA -0.419 56.020 56.400 0.064 0.000 1.007 18 E CB 2.443 32.179 29.700 0.060 0.000 1.208 18 E HN -0.516 7.872 8.360 0.094 0.028 0.584 19 c N 0.716 119.357 118.600 0.068 0.000 2.522 19 c HA 0.905 5.769 4.570 0.112 -0.227 0.344 19 c C -1.068 173.064 174.090 0.072 0.000 1.104 19 c CA -1.383 54.994 56.329 0.079 0.000 1.317 19 c CB -0.019 42.520 42.510 0.049 0.000 1.896 19 c HN 0.146 8.407 8.230 0.051 0.000 0.443 20 I N 4.246 124.881 120.570 0.108 0.000 3.343 20 I HA 0.582 4.767 4.170 0.024 0.000 0.315 20 I C -2.325 173.837 176.117 0.075 0.000 1.153 20 I CA -2.825 58.504 61.300 0.047 0.000 0.952 20 I CB 3.114 41.095 38.000 -0.030 0.000 1.287 20 I HN 0.999 9.211 8.210 0.193 0.115 0.472 21 T N 1.234 115.792 114.554 0.007 0.000 2.907 21 T HA 0.252 4.884 4.350 0.065 -0.243 0.298 21 T C 0.490 175.190 174.700 -0.001 0.000 1.017 21 T CA 0.551 62.664 62.100 0.021 0.000 1.118 21 T CB 0.689 69.549 68.868 -0.012 0.000 0.948 21 T HN -0.113 8.110 8.240 -0.028 0.000 0.531 22 L N 0.239 121.525 121.223 0.105 0.000 2.179 22 L HA 0.036 4.449 4.340 0.122 0.000 0.208 22 L C 1.352 178.228 176.870 0.010 0.000 1.096 22 L CA 2.087 57.023 54.840 0.159 0.000 0.779 22 L CB -0.284 41.953 42.059 0.296 0.000 0.922 22 L HN -0.221 7.965 8.230 0.120 0.115 0.443 23 D N 0.746 121.146 120.400 0.001 0.000 2.137 23 D HA -0.336 4.304 4.640 -0.001 0.000 0.189 23 D C 0.757 177.021 176.300 -0.060 0.000 0.998 23 D CA 3.124 57.112 54.000 -0.019 0.000 0.839 23 D CB -0.657 40.133 40.800 -0.016 0.000 0.962 23 D HN 0.415 8.797 8.370 0.019 0.000 0.446 24 K N -3.987 116.359 120.400 -0.091 0.000 2.633 24 K HA -0.173 4.093 4.320 -0.090 0.000 0.193 24 K C -0.313 176.181 176.600 -0.176 0.000 1.033 24 K CA 0.032 56.248 56.287 -0.118 0.000 0.980 24 K CB -1.538 30.889 32.500 -0.123 0.000 0.800 24 K HN 0.003 8.204 8.250 -0.082 0.000 0.493 25 V N 0.374 120.167 119.914 -0.203 0.000 2.694 25 V HA -0.381 3.666 4.120 -0.416 -0.176 0.306 25 V C 0.794 176.794 176.094 -0.157 0.000 1.054 25 V CA 1.903 64.041 62.300 -0.271 0.000 1.161 25 V CB 0.102 31.793 31.823 -0.220 0.000 0.916 25 V HN -0.453 7.385 8.190 -0.156 0.258 0.490 26 c N 6.483 124.985 118.600 -0.163 0.000 4.454 26 c HA -0.357 4.162 4.570 -0.085 0.000 0.298 26 c C -1.615 172.424 174.090 -0.086 0.000 1.384 26 c CA 0.301 56.575 56.329 -0.092 0.000 2.002 26 c CB -3.152 39.332 42.510 -0.043 0.000 1.249 26 c HN 0.319 8.787 8.230 -0.227 -0.375 0.783 27 N N -0.729 117.896 118.700 -0.126 0.000 2.285 27 N HA -0.079 4.614 4.740 -0.077 0.000 0.262 27 N C 0.791 176.252 175.510 -0.082 0.000 1.299 27 N CA 0.311 53.299 53.050 -0.103 0.000 0.930 27 N CB 0.476 38.885 38.487 -0.129 0.000 1.157 27 N HN -0.578 7.686 8.380 -0.174 0.012 0.532 28 M N -5.035 114.528 119.600 -0.061 0.000 2.388 28 M HA -0.004 4.471 4.480 -0.008 0.000 0.265 28 M C -0.121 176.154 176.300 -0.042 0.000 1.088 28 M CA 1.564 56.846 55.300 -0.030 0.000 1.134 28 M CB 0.022 32.613 32.600 -0.016 0.000 1.384 28 M HN -0.151 8.101 8.290 -0.062 0.000 0.447 29 A N -0.254 122.510 122.820 -0.093 0.000 2.248 29 A HA 0.166 4.445 4.320 -0.068 0.000 0.316 29 A C -1.934 175.482 177.584 -0.280 0.000 1.101 29 A CA -1.116 50.847 52.037 -0.123 0.000 0.875 29 A CB 1.271 20.212 19.000 -0.099 0.000 1.207 29 A HN -0.597 7.465 8.150 -0.101 0.028 0.504 30 R N -0.947 119.346 120.500 -0.345 0.000 2.490 30 R HA -0.158 3.527 4.340 -1.090 0.000 0.280 30 R C -0.664 175.362 176.300 -0.457 0.000 1.077 30 R CA 0.788 56.491 56.100 -0.662 0.000 1.065 30 R CB 0.366 30.340 30.300 -0.544 0.000 1.003 30 R HN 0.103 8.253 8.270 -0.200 0.000 0.470 31 D N 4.080 124.163 120.400 -0.527 0.000 2.454 31 D HA 0.194 4.678 4.640 -0.260 0.000 0.219 31 D C -0.893 175.250 176.300 -0.261 0.000 1.081 31 D CA 0.878 54.677 54.000 -0.336 0.000 0.867 31 D CB 1.621 42.219 40.800 -0.337 0.000 1.054 31 D HN 0.178 8.216 8.370 -0.750 -0.118 0.500 32 c N -2.988 115.418 118.600 -0.322 0.000 3.332 32 c HA 0.272 4.788 4.570 -0.089 0.000 0.329 32 c C -1.119 172.922 174.090 -0.081 0.000 1.434 32 c CA -1.272 54.971 56.329 -0.143 0.000 1.314 32 c CB 3.127 45.609 42.510 -0.046 0.000 1.664 32 c HN -0.506 7.395 8.230 -0.548 0.000 0.457 33 R N -0.251 120.298 120.500 0.081 0.000 2.161 33 R HA -0.066 4.446 4.340 0.287 0.000 0.213 33 R C 0.269 176.785 176.300 0.359 0.000 1.055 33 R CA 2.311 58.542 56.100 0.217 0.000 0.996 33 R CB 0.098 30.475 30.300 0.129 0.000 0.901 33 R HN 0.412 8.719 8.270 0.062 0.000 0.456 34 D N -2.007 118.559 120.400 0.277 0.000 2.277 34 D HA -0.089 4.698 4.640 0.245 0.000 0.208 34 D C -0.124 176.458 176.300 0.470 0.000 0.962 34 D CA 1.109 55.297 54.000 0.313 0.000 0.865 34 D CB 0.091 41.069 40.800 0.296 0.000 0.939 34 D HN -0.200 8.286 8.370 0.194 0.000 0.510 35 W N -3.963 117.384 121.300 0.078 0.000 4.141 35 W HA -0.260 4.413 4.660 0.022 0.000 0.336 35 W C -0.263 176.288 176.519 0.053 0.000 1.258 35 W CA 0.077 57.449 57.345 0.046 0.000 0.747 35 W CB -2.431 27.047 29.460 0.030 0.000 2.338 35 W HN 0.052 8.355 8.180 0.252 0.028 1.410 36 S N -2.812 113.028 115.700 0.233 0.000 2.428 36 S HA -0.338 4.197 4.470 0.107 0.000 0.230 36 S C 0.283 174.947 174.600 0.107 0.000 1.014 36 S CA 2.181 60.449 58.200 0.113 0.000 0.957 36 S CB -0.278 62.882 63.200 -0.066 0.000 0.784 36 S HN -0.085 8.342 8.310 0.252 0.034 0.499 37 D N -0.598 119.848 120.400 0.077 0.000 2.194 37 D HA -0.117 4.655 4.640 0.221 0.000 0.204 37 D C -0.574 175.684 176.300 -0.070 0.000 0.964 37 D CA 1.962 55.949 54.000 -0.022 0.000 0.846 37 D CB 0.420 41.001 40.800 -0.365 0.000 0.962 37 D HN 0.160 8.532 8.370 0.048 0.026 0.490 38 E N -1.696 118.478 120.200 -0.043 0.000 2.597 38 E HA 0.398 4.725 4.350 -0.039 0.000 0.235 38 E C -2.137 174.546 176.600 0.139 0.000 1.155 38 E CA -3.431 52.969 56.400 -0.000 0.000 1.199 38 E CB -0.860 28.777 29.700 -0.105 0.000 1.409 38 E HN -0.058 8.190 8.360 -0.026 0.097 0.453 39 P HA 0.145 4.632 4.420 0.112 0.000 0.271 39 P C -0.783 176.554 177.300 0.062 0.000 1.380 39 P CA -0.368 62.780 63.100 0.081 0.000 0.992 39 P CB 0.238 31.957 31.700 0.031 0.000 1.230 40 I N 3.992 124.617 120.570 0.092 0.000 2.194 40 I HA -0.550 3.662 4.170 0.071 0.000 0.246 40 I C 2.103 178.234 176.117 0.023 0.000 1.093 40 I CA 3.766 65.105 61.300 0.064 0.000 1.355 40 I CB -0.309 37.728 38.000 0.061 0.000 1.046 40 I HN -0.354 7.936 8.210 0.134 0.000 0.413 41 K N -2.230 118.175 120.400 0.008 0.000 2.211 41 K HA -0.182 4.133 4.320 -0.008 0.000 0.203 41 K C 0.423 176.997 176.600 -0.044 0.000 1.050 41 K CA 2.209 58.488 56.287 -0.014 0.000 0.945 41 K CB -0.213 32.277 32.500 -0.018 0.000 0.732 41 K HN 0.157 8.411 8.250 0.016 0.006 0.451 42 E N -4.098 116.071 120.200 -0.053 0.000 2.474 42 E HA 0.097 4.351 4.350 -0.160 0.000 0.195 42 E C -1.154 175.411 176.600 -0.058 0.000 1.039 42 E CA -0.321 56.017 56.400 -0.104 0.000 0.881 42 E CB 0.595 30.219 29.700 -0.125 0.000 0.970 42 E HN -0.395 7.804 8.360 -0.025 0.146 0.486 43 c N -0.416 118.173 118.600 -0.019 0.000 2.303 43 c HA 0.049 4.735 4.570 -0.005 -0.120 0.341 43 c C 0.594 174.685 174.090 0.002 0.000 1.244 43 c CA 1.463 57.791 56.329 -0.002 0.000 1.765 43 c CB -0.904 41.615 42.510 0.015 0.000 2.379 43 c HN -0.143 7.891 8.230 -0.009 0.190 0.530 44 G N 6.912 115.715 108.800 0.005 0.000 2.180 44 G HA2 -0.320 3.650 3.960 0.016 0.000 0.263 44 G HA3 -0.320 3.648 3.960 0.013 0.000 0.263 44 G C -0.754 174.156 174.900 0.016 0.000 0.989 44 G CA 0.667 45.775 45.100 0.013 0.000 0.692 44 G HN 0.471 8.763 8.290 0.004 0.000 0.526 45 T N 0.613 115.172 114.554 0.009 0.000 2.775 45 T HA -0.235 4.128 4.350 0.021 0.000 0.281 45 T C -0.339 174.394 174.700 0.055 0.000 0.908 45 T CA 0.499 62.610 62.100 0.019 0.000 1.123 45 T CB -1.230 67.629 68.868 -0.014 0.000 0.879 45 T HN -0.747 7.427 8.240 -0.006 0.063 0.547 46 N N 6.724 125.457 118.700 0.054 0.000 3.193 46 N HA -0.098 4.686 4.740 0.073 0.000 0.312 46 N C -0.356 175.204 175.510 0.082 0.000 1.261 46 N CA -0.056 53.033 53.050 0.065 0.000 1.208 46 N CB -0.808 37.705 38.487 0.044 0.000 1.471 46 N HN 0.237 8.641 8.380 0.041 0.000 0.548 47 E N 0.083 120.364 120.200 0.137 0.000 2.299 47 E HA -0.029 4.387 4.350 0.111 0.000 0.193 47 E C 1.375 178.033 176.600 0.097 0.000 0.998 47 E CA 1.860 58.354 56.400 0.157 0.000 0.851 47 E CB 0.108 30.001 29.700 0.322 0.000 0.795 47 E HN 0.005 8.635 8.360 0.169 -0.169 0.492 48 c N -0.510 118.144 118.600 0.090 0.000 2.786 48 c HA -0.246 4.311 4.570 -0.023 0.000 0.290 48 c C 2.150 176.252 174.090 0.019 0.000 1.244 48 c CA 3.682 60.027 56.329 0.026 0.000 1.764 48 c CB -1.167 41.365 42.510 0.036 0.000 2.097 48 c HN 0.007 8.460 8.230 0.129 -0.146 0.456 49 L N -2.470 118.770 121.223 0.028 0.000 2.447 49 L HA -0.332 4.019 4.340 0.017 0.000 0.225 49 L C 0.827 177.710 176.870 0.022 0.000 1.148 49 L CA 1.667 56.520 54.840 0.022 0.000 0.808 49 L CB -0.481 41.591 42.059 0.022 0.000 0.928 49 L HN 0.002 8.253 8.230 0.036 0.000 0.448 50 D N -4.127 116.290 120.400 0.029 0.000 2.354 50 D HA -0.225 4.431 4.640 0.027 0.000 0.216 50 D C -0.103 176.210 176.300 0.020 0.000 0.970 50 D CA 2.023 56.040 54.000 0.029 0.000 0.905 50 D CB 0.494 41.320 40.800 0.043 0.000 0.903 50 D HN -0.222 8.058 8.370 0.037 0.112 0.508 51 N N -1.089 117.619 118.700 0.014 0.000 2.698 51 N HA 0.002 4.749 4.740 0.012 0.000 0.186 51 N C -0.153 175.364 175.510 0.011 0.000 1.712 51 N CA -0.137 52.919 53.050 0.010 0.000 1.153 51 N CB -0.025 38.464 38.487 0.002 0.000 2.112 51 N HN -0.330 7.983 8.380 0.013 0.074 0.308 52 N N 0.287 118.995 118.700 0.012 0.000 2.290 52 N HA -0.101 4.651 4.740 0.020 0.000 0.179 52 N C -0.656 174.872 175.510 0.030 0.000 1.016 52 N CA 1.543 54.607 53.050 0.023 0.000 0.871 52 N CB 0.558 39.064 38.487 0.031 0.000 0.987 52 N HN 0.036 8.421 8.380 0.007 0.000 0.431 53 G N -2.732 106.081 108.800 0.022 0.000 5.181 53 G HA2 0.055 4.029 3.960 0.024 0.000 0.208 53 G HA3 0.055 4.179 3.960 0.051 -0.133 0.208 53 G C 0.065 174.963 174.900 -0.003 0.000 0.786 53 G CA -0.137 44.978 45.100 0.025 0.000 0.803 53 G HN -0.124 8.172 8.290 0.009 0.000 0.404 54 G N 0.397 109.185 108.800 -0.021 0.000 2.458 54 G HA2 -0.449 3.802 3.960 -0.057 0.000 0.237 54 G HA3 -0.449 3.406 3.960 -0.064 0.067 0.237 54 G C -0.871 173.960 174.900 -0.115 0.000 1.113 54 G CA 2.032 47.093 45.100 -0.065 0.000 0.655 54 G HN 0.204 8.677 8.290 -0.011 -0.190 0.513 55 c N -3.293 115.255 118.600 -0.087 0.000 3.296 55 c HA 0.234 4.733 4.570 -0.119 0.000 0.561 55 c C -0.916 173.127 174.090 -0.077 0.000 1.292 55 c CA 0.528 56.795 56.329 -0.104 0.000 2.601 55 c CB 2.658 45.095 42.510 -0.121 0.000 3.617 55 c HN -0.120 7.936 8.230 -0.055 0.142 0.502 56 S N -3.192 112.473 115.700 -0.058 0.000 4.738 56 S HA 0.084 4.560 4.470 0.010 0.000 0.176 56 S C -0.355 174.343 174.600 0.163 0.000 1.108 56 S CA 1.439 59.617 58.200 -0.035 0.000 1.277 56 S CB 1.044 64.106 63.200 -0.228 0.000 1.680 56 S HN -0.180 8.106 8.310 -0.041 0.000 0.502 57 H N 0.382 119.442 119.070 -0.016 0.000 2.311 57 H HA 0.127 4.671 4.556 -0.020 0.000 0.289 57 H C -0.254 175.057 175.328 -0.028 0.000 1.022 57 H CA 0.773 56.807 56.048 -0.023 0.000 1.416 57 H CB 2.709 32.451 29.762 -0.032 0.000 1.480 57 H HN -0.210 8.043 8.280 -0.044 0.000 0.609 58 V N -4.479 115.502 119.914 0.112 0.000 2.488 58 V HA 0.279 4.421 4.120 0.037 0.000 0.293 58 V C -2.276 173.826 176.094 0.014 0.000 1.027 58 V CA -1.498 60.828 62.300 0.044 0.000 0.862 58 V CB 1.830 33.671 31.823 0.029 0.000 1.008 58 V HN -0.608 7.650 8.190 0.113 0.000 0.428 59 c N 6.575 125.177 118.600 0.003 0.000 2.382 59 c HA 0.297 4.987 4.570 -0.019 -0.132 0.327 59 c C -1.240 172.858 174.090 0.013 0.000 1.250 59 c CA -1.825 54.496 56.329 -0.013 0.000 1.707 59 c CB 2.053 44.532 42.510 -0.053 0.000 2.272 59 c HN 0.199 8.435 8.230 0.009 0.000 0.506 60 N N 6.278 124.993 118.700 0.026 0.000 2.457 60 N HA 0.154 4.920 4.740 0.045 0.000 0.250 60 N C -1.817 173.751 175.510 0.096 0.000 0.982 60 N CA -0.697 52.383 53.050 0.050 0.000 0.941 60 N CB 1.545 40.057 38.487 0.041 0.000 1.120 60 N HN 0.443 8.739 8.380 0.015 0.093 0.505 61 D N 5.168 125.634 120.400 0.110 0.000 2.347 61 D HA 0.148 4.950 4.640 0.270 0.000 0.235 61 D C -1.366 174.994 176.300 0.100 0.000 1.149 61 D CA 0.106 54.204 54.000 0.165 0.000 0.850 61 D CB 0.746 41.644 40.800 0.164 0.000 1.061 61 D HN 0.186 8.606 8.370 0.082 0.000 0.487 62 L N 2.482 123.761 121.223 0.094 0.000 2.375 62 L HA 0.346 4.714 4.340 0.048 0.000 0.268 62 L C 1.412 178.294 176.870 0.020 0.000 1.058 62 L CA -1.503 53.368 54.840 0.053 0.000 0.803 62 L CB 0.877 42.971 42.059 0.057 0.000 1.212 62 L HN -0.367 7.863 8.230 0.136 0.081 0.451 63 K N 0.513 120.924 120.400 0.018 0.000 2.283 63 K HA -0.268 4.251 4.320 -0.005 -0.201 0.202 63 K C 0.774 177.375 176.600 0.001 0.000 1.048 63 K CA 2.796 59.086 56.287 0.004 0.000 0.948 63 K CB 0.272 32.775 32.500 0.005 0.000 0.742 63 K HN 0.419 8.684 8.250 0.026 0.000 0.458 64 I N -2.594 117.990 120.570 0.024 0.000 3.762 64 I HA 0.119 4.305 4.170 0.028 0.000 0.333 64 I C -1.371 174.750 176.117 0.007 0.000 1.566 64 I CA -1.049 60.277 61.300 0.043 0.000 1.129 64 I CB 0.310 38.398 38.000 0.147 0.000 1.218 64 I HN -0.668 7.530 8.210 0.036 0.033 0.456 65 G N 0.119 108.892 108.800 -0.044 0.000 2.521 65 G HA2 -0.201 3.634 3.960 -0.209 0.000 0.589 65 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.589 65 G C -2.252 172.678 174.900 0.051 0.000 1.501 65 G CA -0.336 44.726 45.100 -0.063 0.000 0.887 65 G HN -0.754 7.344 8.290 -0.056 0.159 0.654 66 Y N -0.810 119.498 120.300 0.014 0.000 2.419 66 Y HA 0.838 5.573 4.550 0.013 -0.177 0.328 66 Y C -1.399 174.505 175.900 0.007 0.000 1.162 66 Y CA -4.892 53.215 58.100 0.012 0.000 1.174 66 Y CB 1.678 40.145 38.460 0.012 0.000 1.228 66 Y HN 0.172 8.423 8.280 -0.047 0.000 0.473 67 E N -0.895 119.403 120.200 0.164 0.000 2.433 67 E HA 0.375 4.744 4.350 0.032 0.000 0.273 67 E C -2.170 174.419 176.600 -0.019 0.000 0.950 67 E CA -2.595 53.833 56.400 0.048 0.000 0.796 67 E CB 4.063 33.793 29.700 0.051 0.000 1.330 67 E HN 0.892 9.234 8.360 0.157 0.113 0.455 68 c N -0.294 118.284 118.600 -0.038 0.000 2.376 68 c HA 0.199 4.736 4.570 -0.055 0.000 0.335 68 c C -0.413 173.663 174.090 -0.022 0.000 1.229 68 c CA -0.320 55.980 56.329 -0.049 0.000 1.867 68 c CB 0.753 43.218 42.510 -0.075 0.000 2.319 68 c HN 0.315 8.528 8.230 -0.029 0.000 0.515 69 L N 2.080 123.294 121.223 -0.016 0.000 2.341 69 L HA 0.507 4.848 4.340 0.001 0.000 0.267 69 L C -1.389 175.481 176.870 0.000 0.000 1.009 69 L CA -1.181 53.658 54.840 -0.002 0.000 0.819 69 L CB 3.594 45.656 42.059 0.005 0.000 1.323 69 L HN 0.901 9.018 8.230 -0.020 0.101 0.425 70 c N -1.691 116.913 118.600 0.008 0.000 3.239 70 c HA 0.416 5.003 4.570 0.028 0.000 0.317 70 c C -2.293 171.775 174.090 -0.037 0.000 1.310 70 c CA -2.589 53.747 56.329 0.012 0.000 1.371 70 c CB 1.435 43.978 42.510 0.055 0.000 1.714 70 c HN 0.405 8.641 8.230 0.010 0.000 0.473 71 P HA -0.069 4.253 4.420 -0.163 0.000 0.269 71 P C -1.185 176.040 177.300 -0.125 0.000 1.211 71 P CA -0.469 62.472 63.100 -0.265 0.000 0.781 71 P CB 0.467 31.796 31.700 -0.618 0.000 0.877 72 D N 0.252 120.623 120.400 -0.048 0.000 2.449 72 D HA -0.289 4.392 4.640 0.068 0.000 0.236 72 D C 1.167 177.600 176.300 0.221 0.000 1.149 72 D CA 2.504 56.543 54.000 0.064 0.000 0.878 72 D CB 0.151 40.975 40.800 0.041 0.000 1.198 72 D HN 0.044 8.367 8.370 -0.079 0.000 0.446 73 G N 0.873 109.801 108.800 0.214 0.000 2.168 73 G HA2 -0.402 3.636 3.960 0.131 0.000 0.263 73 G HA3 -0.402 3.705 3.960 0.246 0.000 0.263 73 G C -0.838 174.251 174.900 0.315 0.000 0.977 73 G CA 0.301 45.544 45.100 0.238 0.000 0.659 73 G HN 0.453 8.826 8.290 0.138 0.000 0.533 74 F N 0.545 120.502 119.950 0.012 0.000 2.480 74 F HA 0.199 4.733 4.527 0.010 0.000 0.329 74 F C -1.102 174.696 175.800 -0.002 0.000 1.091 74 F CA -1.828 56.179 58.000 0.011 0.000 0.972 74 F CB 2.164 41.180 39.000 0.027 0.000 1.150 74 F HN -0.783 7.710 8.300 0.441 0.072 0.467 75 Q N 1.792 121.648 119.800 0.094 0.000 2.348 75 Q HA 0.152 4.525 4.340 0.056 0.000 0.265 75 Q C -1.141 174.877 176.000 0.029 0.000 0.998 75 Q CA -1.699 54.129 55.803 0.043 0.000 0.831 75 Q CB 2.166 30.902 28.738 -0.004 0.000 1.251 75 Q HN 0.235 8.397 8.270 0.004 0.111 0.456 76 L N 7.601 128.836 121.223 0.020 0.000 2.565 76 L HA 0.045 4.490 4.340 -0.029 -0.123 0.275 76 L C -0.828 176.026 176.870 -0.027 0.000 1.137 76 L CA 0.478 55.308 54.840 -0.017 0.000 0.915 76 L CB 0.323 42.365 42.059 -0.028 0.000 1.232 76 L HN 0.505 8.751 8.230 0.027 0.000 0.473 77 V N 8.629 128.521 119.914 -0.036 0.000 2.567 77 V HA 0.062 4.166 4.120 -0.027 0.000 0.289 77 V C -0.085 175.987 176.094 -0.037 0.000 1.049 77 V CA -0.499 61.781 62.300 -0.033 0.000 0.969 77 V CB 0.447 32.251 31.823 -0.031 0.000 0.995 77 V HN 1.136 9.213 8.190 -0.042 0.088 0.471 78 A N 5.881 128.684 122.820 -0.030 0.000 2.952 78 A HA -0.343 3.964 4.320 -0.023 0.000 0.252 78 A C -0.005 177.558 177.584 -0.035 0.000 1.323 78 A CA 1.115 53.135 52.037 -0.029 0.000 0.957 78 A CB -1.562 17.419 19.000 -0.030 0.000 1.130 78 A HN 0.648 8.783 8.150 -0.025 0.000 0.799 79 Q N -6.705 113.073 119.800 -0.035 0.000 2.460 79 Q HA -0.362 3.958 4.340 -0.034 0.000 0.248 79 Q C -1.281 174.682 176.000 -0.062 0.000 0.847 79 Q CA 1.796 57.575 55.803 -0.040 0.000 1.214 79 Q CB -1.167 27.553 28.738 -0.030 0.000 1.523 79 Q HN 0.354 8.561 8.270 -0.031 0.045 0.602 80 R N -7.774 112.684 120.500 -0.070 0.000 2.470 80 R HA 0.120 4.400 4.340 -0.101 0.000 0.147 80 R C -0.890 175.344 176.300 -0.110 0.000 0.919 80 R CA 0.011 56.055 56.100 -0.092 0.000 2.076 80 R CB 2.824 33.068 30.300 -0.093 0.000 1.612 80 R HN -0.626 7.552 8.270 -0.061 0.056 0.505 81 R N 2.787 123.229 120.500 -0.097 0.000 2.248 81 R HA 0.121 4.367 4.340 -0.157 0.000 0.328 81 R C -1.299 174.908 176.300 -0.156 0.000 1.067 81 R CA -1.767 54.258 56.100 -0.124 0.000 0.924 81 R CB 0.080 30.338 30.300 -0.070 0.000 1.013 81 R HN 0.267 8.406 8.270 -0.073 0.088 0.454 82 c N 8.022 126.421 118.600 -0.335 0.000 2.520 82 c HA 0.010 4.511 4.570 -0.116 0.000 0.369 82 c C -0.970 173.114 174.090 -0.011 0.000 1.244 82 c CA 0.811 56.968 56.329 -0.288 0.000 1.677 82 c CB -2.259 39.788 42.510 -0.773 0.000 2.324 82 c HN 0.618 8.543 8.230 -0.508 0.000 0.557 83 E N 0.000 120.255 120.200 0.091 0.000 2.725 83 E HA 0.000 4.442 4.350 0.153 0.000 0.291 83 E CA 0.000 56.432 56.400 0.053 0.000 0.976 83 E CB 0.000 29.700 29.700 0.001 0.000 0.812 83 E HN 0.000 8.289 8.360 0.061 0.107 0.440