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 3foo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 1.518 121.921 120.400 0.006 0.000 2.384 2 D HA 0.344 4.984 4.640 0.001 0.000 0.244 2 D C 1.381 177.697 176.300 0.026 0.000 1.251 2 D CA -0.574 53.434 54.000 0.014 0.000 0.961 2 D CB 0.415 41.224 40.800 0.015 0.000 1.116 2 D HN 0.337 8.707 8.370 0.000 0.000 0.484 3 L N -0.467 120.784 121.223 0.046 0.000 1.990 3 L HA -0.262 4.079 4.340 0.001 0.000 0.213 3 L C 2.322 179.242 176.870 0.082 0.000 1.072 3 L CA 1.925 56.816 54.840 0.085 0.000 0.755 3 L CB -0.457 41.681 42.059 0.132 0.000 0.889 3 L HN 0.526 8.756 8.230 0.000 0.000 0.432 4 E N -0.257 119.981 120.200 0.063 0.000 2.070 4 E HA -0.269 4.081 4.350 0.001 0.000 0.197 4 E C 1.800 178.427 176.600 0.045 0.000 1.004 4 E CA 1.734 58.166 56.400 0.053 0.000 0.805 4 E CB -0.106 29.615 29.700 0.035 0.000 0.744 4 E HN 0.518 8.878 8.360 0.000 0.000 0.451 5 D N 0.266 120.686 120.400 0.033 0.000 2.117 5 D HA -0.128 4.513 4.640 0.001 0.000 0.197 5 D C 1.632 177.948 176.300 0.027 0.000 0.987 5 D CA 0.804 54.819 54.000 0.024 0.000 0.829 5 D CB -0.323 40.486 40.800 0.015 0.000 0.961 5 D HN 0.144 8.514 8.370 0.000 0.000 0.460 6 N N 0.288 119.005 118.700 0.028 0.000 2.188 6 N HA -0.071 4.669 4.740 0.001 0.000 0.184 6 N C 1.862 177.405 175.510 0.056 0.000 1.018 6 N CA 0.638 53.702 53.050 0.024 0.000 0.858 6 N CB -0.145 38.337 38.487 -0.007 0.000 0.989 6 N HN 0.206 8.586 8.380 0.000 0.000 0.426 7 M N 0.912 120.563 119.600 0.086 0.000 2.156 7 M HA -0.044 4.436 4.480 0.001 0.000 0.264 7 M C 2.046 178.395 176.300 0.082 0.000 1.067 7 M CA 0.941 56.310 55.300 0.116 0.000 1.131 7 M CB -1.015 31.669 32.600 0.140 0.000 1.368 7 M HN 0.206 8.496 8.290 0.000 0.000 0.416 8 E N 0.071 120.305 120.200 0.057 0.000 2.070 8 E HA -0.191 4.159 4.350 0.001 0.000 0.197 8 E C 1.771 178.394 176.600 0.039 0.000 1.004 8 E CA 2.127 58.552 56.400 0.041 0.000 0.805 8 E CB 0.155 29.873 29.700 0.030 0.000 0.744 8 E HN 0.419 8.779 8.360 0.000 0.000 0.451 9 T N 1.260 115.835 114.554 0.035 0.000 2.684 9 T HA -0.183 4.167 4.350 0.001 0.000 0.267 9 T C 1.720 176.441 174.700 0.036 0.000 1.036 9 T CA 1.084 63.201 62.100 0.029 0.000 1.148 9 T CB -0.261 68.619 68.868 0.020 0.000 0.863 9 T HN 0.052 8.292 8.240 0.000 0.000 0.436 10 L N 1.747 123.001 121.223 0.051 0.000 2.013 10 L HA -0.113 4.227 4.340 0.001 0.000 0.212 10 L C 2.284 179.189 176.870 0.058 0.000 1.073 10 L CA 1.672 56.548 54.840 0.062 0.000 0.753 10 L CB -1.282 40.834 42.059 0.096 0.000 0.890 10 L HN 0.248 8.478 8.230 0.000 0.000 0.432 11 N N -0.628 118.109 118.700 0.061 0.000 2.080 11 N HA -0.168 4.573 4.740 0.001 0.000 0.189 11 N C 1.496 177.028 175.510 0.037 0.000 1.036 11 N CA 1.418 54.500 53.050 0.054 0.000 0.846 11 N CB -0.094 38.426 38.487 0.055 0.000 1.015 11 N HN 0.275 8.655 8.380 0.000 0.000 0.423 12 D N 0.006 120.425 120.400 0.032 0.000 2.106 12 D HA -0.153 4.488 4.640 0.001 0.000 0.191 12 D C 1.385 177.698 176.300 0.021 0.000 0.997 12 D CA 1.302 55.316 54.000 0.023 0.000 0.834 12 D CB -0.703 40.109 40.800 0.020 0.000 0.956 12 D HN 0.426 8.796 8.370 0.000 0.000 0.448 13 N N -0.107 118.606 118.700 0.022 0.000 2.331 13 N HA -0.052 4.688 4.740 0.001 0.000 0.180 13 N C 1.627 177.147 175.510 0.018 0.000 1.019 13 N CA 0.028 53.089 53.050 0.018 0.000 0.881 13 N CB -0.057 38.439 38.487 0.016 0.000 0.972 13 N HN 0.020 8.400 8.380 0.000 0.000 0.435 14 L N 1.344 122.581 121.223 0.023 0.000 2.083 14 L HA -0.080 4.261 4.340 0.001 0.000 0.209 14 L C 1.719 178.600 176.870 0.018 0.000 1.083 14 L CA 1.727 56.580 54.840 0.021 0.000 0.752 14 L CB -0.233 41.842 42.059 0.027 0.000 0.899 14 L HN 0.018 8.248 8.230 0.000 0.000 0.433 15 K N -1.308 119.103 120.400 0.019 0.000 2.026 15 K HA -0.124 4.196 4.320 0.001 0.000 0.208 15 K C 1.960 178.568 176.600 0.012 0.000 1.048 15 K CA 1.582 57.878 56.287 0.016 0.000 0.929 15 K CB -0.350 32.160 32.500 0.016 0.000 0.713 15 K HN 0.204 8.454 8.250 0.000 0.000 0.439 16 V N 2.071 121.993 119.914 0.012 0.000 2.278 16 V HA -0.312 3.808 4.120 0.001 0.000 0.251 16 V C 2.208 178.308 176.094 0.009 0.000 1.062 16 V CA 1.881 64.187 62.300 0.010 0.000 1.038 16 V CB -0.457 31.371 31.823 0.010 0.000 0.646 16 V HN 0.285 8.475 8.190 0.000 0.000 0.447 17 I N -0.248 120.328 120.570 0.010 0.000 2.118 17 I HA -0.313 3.858 4.170 0.001 0.000 0.241 17 I C 2.565 178.687 176.117 0.008 0.000 1.070 17 I CA 2.020 63.326 61.300 0.009 0.000 1.327 17 I CB -0.584 37.422 38.000 0.010 0.000 1.034 17 I HN 0.380 8.590 8.210 0.000 0.000 0.405 18 E N 0.950 121.156 120.200 0.009 0.000 2.130 18 E HA -0.273 4.077 4.350 0.001 0.000 0.196 18 E C 1.686 178.290 176.600 0.007 0.000 0.998 18 E CA 1.648 58.053 56.400 0.008 0.000 0.806 18 E CB -0.159 29.547 29.700 0.009 0.000 0.738 18 E HN 0.622 8.982 8.360 0.000 0.000 0.459 19 K N -0.119 120.285 120.400 0.007 0.000 2.397 19 K HA 0.419 4.740 4.320 0.001 0.000 0.202 19 K C 0.206 176.810 176.600 0.006 0.000 1.022 19 K CA -0.093 56.198 56.287 0.006 0.000 1.141 19 K CB 0.899 33.403 32.500 0.006 0.000 0.857 19 K HN -0.086 8.164 8.250 0.000 0.000 0.514 20 A N 1.297 124.121 122.820 0.006 0.000 2.407 20 A HA 0.078 4.399 4.320 0.001 0.000 0.248 20 A C 0.191 177.778 177.584 0.004 0.000 1.082 20 A CA -0.387 51.653 52.037 0.005 0.000 0.785 20 A CB 0.370 19.374 19.000 0.005 0.000 1.020 20 A HN 0.217 8.367 8.150 0.000 0.000 0.489 21 D N 0.241 120.644 120.400 0.004 0.000 2.146 21 D HA -0.018 4.623 4.640 0.001 0.000 0.209 21 D C 0.388 176.690 176.300 0.003 0.000 0.973 21 D CA 1.603 55.605 54.000 0.003 0.000 0.860 21 D CB 0.055 40.857 40.800 0.003 0.000 1.015 21 D HN 0.829 9.199 8.370 0.000 0.000 0.465 22 N N -1.182 117.519 118.700 0.003 0.000 2.531 22 N HA 0.443 5.183 4.740 0.001 0.000 0.290 22 N C 0.311 175.822 175.510 0.002 0.000 1.257 22 N CA -0.377 52.674 53.050 0.002 0.000 0.863 22 N CB 1.294 39.782 38.487 0.001 0.000 1.320 22 N HN -0.130 8.250 8.380 0.000 0.000 0.538 23 A N -0.174 122.647 122.820 0.002 0.000 1.969 23 A HA 0.070 4.391 4.320 0.001 0.000 0.218 23 A C 2.098 179.683 177.584 0.000 0.000 1.169 23 A CA 1.667 53.705 52.037 0.002 0.000 0.635 23 A CB -1.523 17.477 19.000 0.001 0.000 0.810 23 A HN 0.836 8.986 8.150 0.000 0.000 0.445 24 A N -0.321 122.498 122.820 -0.001 0.000 1.883 24 A HA -0.250 4.071 4.320 0.001 0.000 0.217 24 A C 2.128 179.711 177.584 -0.000 0.000 1.186 24 A CA 1.767 53.803 52.037 -0.002 0.000 0.624 24 A CB -0.633 18.366 19.000 -0.003 0.000 0.822 24 A HN 0.652 8.802 8.150 0.000 0.000 0.444 25 Q N -0.546 119.254 119.800 0.001 0.000 2.050 25 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 25 Q C 2.160 178.162 176.000 0.004 0.000 0.980 25 Q CA 1.699 57.504 55.803 0.002 0.000 0.840 25 Q CB -0.463 28.276 28.738 0.003 0.000 0.898 25 Q HN 0.472 8.742 8.270 0.000 0.000 0.424 26 V N 1.528 121.444 119.914 0.004 0.000 2.287 26 V HA -0.312 3.808 4.120 0.001 0.000 0.248 26 V C 2.305 178.402 176.094 0.005 0.000 1.053 26 V CA 2.073 64.377 62.300 0.006 0.000 1.027 26 V CB -0.559 31.268 31.823 0.007 0.000 0.646 26 V HN 0.340 8.530 8.190 0.000 0.000 0.447 27 K N -0.219 120.183 120.400 0.003 0.000 2.057 27 K HA -0.243 4.077 4.320 0.001 0.000 0.206 27 K C 1.987 178.587 176.600 0.000 0.000 1.050 27 K CA 1.892 58.180 56.287 0.001 0.000 0.935 27 K CB -0.271 32.227 32.500 -0.003 0.000 0.715 27 K HN 0.489 8.739 8.250 0.000 0.000 0.439 28 D N 0.264 120.664 120.400 0.000 0.000 2.097 28 D HA -0.131 4.510 4.640 0.001 0.000 0.195 28 D C 1.693 177.995 176.300 0.002 0.000 0.989 28 D CA 1.629 55.629 54.000 0.000 0.000 0.827 28 D CB -0.111 40.689 40.800 0.000 0.000 0.966 28 D HN 0.298 8.668 8.370 0.000 0.000 0.456 29 A N 0.179 123.002 122.820 0.004 0.000 1.883 29 A HA -0.127 4.194 4.320 0.001 0.000 0.217 29 A C 2.515 180.103 177.584 0.007 0.000 1.186 29 A CA 1.363 53.404 52.037 0.007 0.000 0.624 29 A CB -0.955 18.050 19.000 0.008 0.000 0.822 29 A HN 0.380 8.530 8.150 0.000 0.000 0.444 30 L N -0.706 120.521 121.223 0.007 0.000 2.201 30 L HA -0.130 4.210 4.340 0.001 0.000 0.212 30 L C 2.606 179.479 176.870 0.004 0.000 1.105 30 L CA 1.559 56.403 54.840 0.007 0.000 0.775 30 L CB -0.570 41.494 42.059 0.008 0.000 0.913 30 L HN 0.351 8.581 8.230 0.000 0.000 0.440 31 T N -0.860 113.695 114.554 0.002 0.000 2.904 31 T HA -0.112 4.238 4.350 0.001 0.000 0.267 31 T C 1.876 176.575 174.700 -0.002 0.000 1.059 31 T CA 0.950 63.049 62.100 -0.001 0.000 1.137 31 T CB 0.032 68.898 68.868 -0.003 0.000 0.879 31 T HN 0.292 8.532 8.240 0.000 0.000 0.467 32 K N 0.810 121.211 120.400 0.001 0.000 2.103 32 K HA 0.161 4.481 4.320 0.001 0.000 0.204 32 K C 2.326 178.928 176.600 0.002 0.000 1.052 32 K CA 0.914 57.201 56.287 0.001 0.000 0.945 32 K CB -0.164 32.339 32.500 0.004 0.000 0.722 32 K HN 0.293 8.543 8.250 0.000 0.000 0.443 33 M N 0.271 119.875 119.600 0.007 0.000 2.117 33 M HA -0.169 4.311 4.480 0.001 0.000 0.262 33 M C 2.404 178.709 176.300 0.008 0.000 1.065 33 M CA 1.515 56.823 55.300 0.014 0.000 1.114 33 M CB -0.228 32.383 32.600 0.019 0.000 1.361 33 M HN 0.101 8.391 8.290 0.000 0.000 0.408 34 R N 0.349 120.850 120.500 0.002 0.000 2.073 34 R HA -0.134 4.207 4.340 0.001 0.000 0.234 34 R C 2.232 178.521 176.300 -0.019 0.000 1.134 34 R CA 1.701 57.797 56.100 -0.005 0.000 0.952 34 R CB -0.312 29.984 30.300 -0.007 0.000 0.850 34 R HN 0.373 8.643 8.270 0.000 0.000 0.433 35 A N 0.564 123.373 122.820 -0.019 0.000 1.940 35 A HA -0.171 4.150 4.320 0.001 0.000 0.219 35 A C 2.299 179.856 177.584 -0.044 0.000 1.176 35 A CA 1.881 53.901 52.037 -0.028 0.000 0.631 35 A CB -0.730 18.258 19.000 -0.019 0.000 0.814 35 A HN 0.544 8.694 8.150 0.000 0.000 0.446 36 A N -0.293 122.506 122.820 -0.035 0.000 1.873 36 A HA 0.222 4.542 4.320 0.001 0.000 0.215 36 A C 2.528 180.051 177.584 -0.103 0.000 1.186 36 A CA 1.976 53.986 52.037 -0.046 0.000 0.616 36 A CB -1.062 17.933 19.000 -0.008 0.000 0.823 36 A HN 1.045 9.195 8.150 0.000 0.000 0.442 37 A N -0.037 122.738 122.820 -0.075 0.000 1.865 37 A HA -0.101 4.219 4.320 0.001 0.000 0.217 37 A C 2.171 179.568 177.584 -0.311 0.000 1.191 37 A CA 1.609 53.567 52.037 -0.130 0.000 0.623 37 A CB -0.776 18.262 19.000 0.062 0.000 0.826 37 A HN 0.469 8.619 8.150 0.000 0.000 0.444 38 L N -0.744 120.384 121.223 -0.158 0.000 2.079 38 L HA -0.237 4.103 4.340 0.001 0.000 0.210 38 L C 2.356 179.116 176.870 -0.183 0.000 1.081 38 L CA 1.856 56.611 54.840 -0.141 0.000 0.752 38 L CB -0.529 41.489 42.059 -0.068 0.000 0.896 38 L HN 0.432 8.662 8.230 0.000 0.000 0.433 39 D N -0.442 119.854 120.400 -0.173 0.000 2.183 39 D HA -0.102 4.538 4.640 0.001 0.000 0.203 39 D C 2.125 178.299 176.300 -0.209 0.000 0.969 39 D CA 1.079 54.992 54.000 -0.145 0.000 0.842 39 D CB 0.173 40.918 40.800 -0.091 0.000 0.957 39 D HN 0.246 8.616 8.370 0.000 0.000 0.484 40 A N -0.002 122.592 122.820 -0.377 0.000 2.014 40 A HA -0.135 4.185 4.320 0.001 0.000 0.218 40 A C 2.068 179.248 177.584 -0.674 0.000 1.163 40 A CA 1.101 52.843 52.037 -0.491 0.000 0.652 40 A CB -0.621 18.013 19.000 -0.609 0.000 0.808 40 A HN 0.307 8.457 8.150 0.000 0.000 0.449 41 Q N -0.106 119.161 119.800 -0.887 0.000 2.364 41 Q HA -0.139 4.202 4.340 0.001 0.000 0.209 41 Q C 1.418 177.404 176.000 -0.024 0.000 0.977 41 Q CA 1.388 56.939 55.803 -0.420 0.000 0.885 41 Q CB -0.055 28.539 28.738 -0.240 0.000 0.941 41 Q HN 0.681 8.951 8.270 0.000 0.000 0.464 42 K N -0.608 119.759 120.400 -0.056 0.000 2.361 42 K HA 0.151 4.471 4.320 0.001 0.000 0.196 42 K C 0.300 176.929 176.600 0.049 0.000 1.039 42 K CA 0.213 56.505 56.287 0.009 0.000 1.001 42 K CB 0.500 32.986 32.500 -0.023 0.000 0.795 42 K HN 0.064 8.314 8.250 0.000 0.000 0.495 43 A N 1.418 124.291 122.820 0.087 0.000 2.316 43 A HA 0.267 4.588 4.320 0.001 0.000 0.284 43 A C -0.196 177.427 177.584 0.065 0.000 1.115 43 A CA -0.266 51.821 52.037 0.084 0.000 0.812 43 A CB 0.536 19.594 19.000 0.096 0.000 1.064 43 A HN 0.029 8.179 8.150 0.000 0.000 0.489 44 T N 4.914 119.443 114.554 -0.042 0.000 2.728 44 T HA 0.473 4.823 4.350 0.001 0.000 0.296 44 T C -2.322 172.250 174.700 -0.214 0.000 0.940 44 T CA -0.654 61.345 62.100 -0.168 0.000 1.013 44 T CB 0.563 69.364 68.868 -0.112 0.000 0.912 44 T HN 0.570 8.810 8.240 0.000 0.000 0.484 45 P HA 0.220 4.640 4.420 0.000 0.000 0.271 45 P C -2.197 175.004 177.300 -0.166 0.000 1.218 45 P CA -1.630 61.299 63.100 -0.285 0.000 0.780 45 P CB 0.528 31.929 31.700 -0.498 0.000 0.901 46 P HA -0.152 4.268 4.420 0.000 0.000 0.217 46 P C 1.298 178.575 177.300 -0.038 0.000 1.148 46 P CA 1.663 64.738 63.100 -0.041 0.000 0.828 46 P CB 0.050 31.744 31.700 -0.010 0.000 0.783 47 K N -0.962 119.421 120.400 -0.028 0.000 2.283 47 K HA 0.044 4.364 4.320 0.001 0.000 0.202 47 K C 1.234 177.819 176.600 -0.024 0.000 1.048 47 K CA 0.861 57.150 56.287 0.003 0.000 0.948 47 K CB -0.446 32.097 32.500 0.071 0.000 0.742 47 K HN 0.172 8.422 8.250 0.000 0.000 0.458 48 L N -0.235 120.929 121.223 -0.099 0.000 3.110 48 L HA 0.240 4.580 4.340 0.001 0.000 0.266 48 L C 0.960 177.762 176.870 -0.114 0.000 1.257 48 L CA -0.168 54.597 54.840 -0.125 0.000 1.038 48 L CB 0.348 42.256 42.059 -0.251 0.000 1.395 48 L HN 0.076 8.306 8.230 0.000 0.000 0.566 49 E N 1.347 121.499 120.200 -0.081 0.000 2.110 49 E HA -0.231 4.119 4.350 0.001 0.000 0.193 49 E C 1.226 177.797 176.600 -0.048 0.000 0.988 49 E CA 1.828 58.189 56.400 -0.065 0.000 0.804 49 E CB 0.200 29.872 29.700 -0.047 0.000 0.745 49 E HN 0.672 9.032 8.360 0.000 0.000 0.458 50 D N 0.361 120.739 120.400 -0.037 0.000 2.317 50 D HA -0.068 4.572 4.640 0.001 0.000 0.211 50 D C 0.357 176.641 176.300 -0.027 0.000 0.966 50 D CA 0.514 54.499 54.000 -0.026 0.000 0.876 50 D CB -0.032 40.758 40.800 -0.016 0.000 0.927 50 D HN -0.158 8.212 8.370 0.000 0.000 0.519 51 K N 1.095 121.472 120.400 -0.038 0.000 2.368 51 K HA 0.185 4.506 4.320 0.001 0.000 0.282 51 K C 0.228 176.807 176.600 -0.035 0.000 1.035 51 K CA -0.219 56.047 56.287 -0.035 0.000 0.973 51 K CB 1.238 33.709 32.500 -0.048 0.000 0.957 51 K HN 0.004 8.254 8.250 0.000 0.000 0.474 52 S N 3.476 119.164 115.700 -0.021 0.000 2.563 52 S HA 0.009 4.479 4.470 0.001 0.000 0.284 52 S C -1.126 173.464 174.600 -0.017 0.000 1.331 52 S CA -1.097 57.094 58.200 -0.015 0.000 1.047 52 S CB 0.465 63.660 63.200 -0.008 0.000 0.859 52 S HN 0.409 8.719 8.310 0.000 0.000 0.514 53 P HA -0.048 4.372 4.420 0.000 0.000 0.226 53 P C 0.538 177.840 177.300 0.003 0.000 1.153 53 P CA 0.670 63.767 63.100 -0.005 0.000 0.777 53 P CB 0.150 31.850 31.700 -0.000 0.000 0.794 54 D N -0.389 120.012 120.400 0.001 0.000 2.347 54 D HA 0.001 4.641 4.640 0.001 0.000 0.215 54 D C 0.282 176.586 176.300 0.006 0.000 0.976 54 D CA 0.300 54.303 54.000 0.004 0.000 0.884 54 D CB -0.269 40.532 40.800 0.003 0.000 0.915 54 D HN 0.025 8.395 8.370 0.000 0.000 0.526 55 S N 1.603 117.304 115.700 0.002 0.000 2.558 55 S HA -0.011 4.459 4.470 0.001 0.000 0.287 55 S C -1.317 173.294 174.600 0.017 0.000 1.321 55 S CA -0.857 57.347 58.200 0.006 0.000 1.048 55 S CB 1.067 64.265 63.200 -0.004 0.000 0.844 55 S HN 0.221 8.531 8.310 0.000 0.000 0.512 56 P HA -0.147 4.273 4.420 0.000 0.000 0.216 56 P C 0.788 178.128 177.300 0.066 0.000 1.150 56 P CA 1.262 64.389 63.100 0.044 0.000 0.837 56 P CB 0.164 31.893 31.700 0.048 0.000 0.786 57 E N -0.663 119.575 120.200 0.064 0.000 2.031 57 E HA -0.112 4.238 4.350 0.001 0.000 0.193 57 E C 2.331 178.880 176.600 -0.085 0.000 0.994 57 E CA 1.255 57.689 56.400 0.057 0.000 0.800 57 E CB -0.762 28.974 29.700 0.060 0.000 0.752 57 E HN 0.091 8.451 8.360 0.000 0.000 0.447 58 M N 0.163 119.723 119.600 -0.067 0.000 2.086 58 M HA -0.168 4.313 4.480 0.001 0.000 0.261 58 M C 2.422 178.754 176.300 0.053 0.000 1.067 58 M CA 1.114 56.388 55.300 -0.044 0.000 1.116 58 M CB -0.969 31.609 32.600 -0.037 0.000 1.348 58 M HN 0.303 8.593 8.290 0.000 0.000 0.407 59 C N 0.561 119.885 119.300 0.040 0.000 2.413 59 C HA -0.203 4.257 4.460 0.001 0.000 0.276 59 C C 2.428 177.454 174.990 0.060 0.000 1.236 59 C CA 1.471 60.517 59.018 0.048 0.000 1.735 59 C CB -1.168 26.589 27.740 0.028 0.000 2.031 59 C HN 0.584 8.814 8.230 0.000 0.000 0.474 60 D N -0.706 119.739 120.400 0.075 0.000 2.178 60 D HA -0.158 4.483 4.640 0.001 0.000 0.201 60 D C 1.815 178.184 176.300 0.114 0.000 0.980 60 D CA 0.999 55.066 54.000 0.112 0.000 0.842 60 D CB -0.238 40.684 40.800 0.204 0.000 0.948 60 D HN 0.473 8.843 8.370 0.000 0.000 0.472 61 F N 0.996 120.865 119.950 -0.135 0.000 2.051 61 F HA -0.062 4.464 4.527 -0.000 0.000 0.296 61 F C 2.254 178.053 175.800 -0.001 0.000 1.122 61 F CA 1.741 59.632 58.000 -0.180 0.000 1.201 61 F CB -0.823 37.999 39.000 -0.298 0.000 0.978 61 F HN 0.008 8.308 8.300 0.000 0.000 0.472 62 A N 0.559 123.474 122.820 0.158 0.000 1.892 62 A HA -0.216 4.105 4.320 0.001 0.000 0.218 62 A C 2.395 180.022 177.584 0.072 0.000 1.188 62 A CA 2.330 54.451 52.037 0.141 0.000 0.631 62 A CB -1.725 17.358 19.000 0.138 0.000 0.822 62 A HN 0.562 8.712 8.150 0.000 0.000 0.447 63 A N -0.735 122.099 122.820 0.024 0.000 2.024 63 A HA 0.095 4.415 4.320 0.001 0.000 0.220 63 A C 2.361 179.941 177.584 -0.006 0.000 1.164 63 A CA 1.961 54.006 52.037 0.014 0.000 0.643 63 A CB -1.304 17.694 19.000 -0.003 0.000 0.806 63 A HN 0.794 8.944 8.150 0.000 0.000 0.451 64 G N -1.243 107.468 108.800 -0.149 0.000 2.402 64 G HA2 -0.144 3.816 3.960 0.001 0.000 0.216 64 G HA3 -0.144 3.816 3.960 0.001 0.000 0.216 64 G C 1.374 176.075 174.900 -0.331 0.000 1.162 64 G CA 1.009 45.931 45.100 -0.297 0.000 0.777 64 G HN 0.510 8.800 8.290 0.000 0.000 0.539 65 F N -0.242 119.621 119.950 -0.146 0.000 2.259 65 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 65 F C 2.500 178.280 175.800 -0.033 0.000 1.088 65 F CA 1.039 58.969 58.000 -0.116 0.000 1.358 65 F CB -0.228 38.676 39.000 -0.159 0.000 1.040 65 F HN 0.159 8.459 8.300 0.000 0.000 0.505 66 H N 0.786 119.904 119.070 0.080 0.000 2.319 66 H HA -0.181 4.377 4.556 0.002 0.000 0.299 66 H C 2.241 177.576 175.328 0.012 0.000 1.092 66 H CA 1.886 57.957 56.048 0.039 0.000 1.302 66 H CB -0.016 29.759 29.762 0.023 0.000 1.373 66 H HN 0.093 8.373 8.280 0.000 0.000 0.497 67 I N 0.691 121.302 120.570 0.067 0.000 2.202 67 I HA -0.241 3.929 4.170 0.001 0.000 0.242 67 I C 2.828 178.919 176.117 -0.042 0.000 1.091 67 I CA 0.606 61.904 61.300 -0.003 0.000 1.368 67 I CB -1.225 36.770 38.000 -0.008 0.000 1.058 67 I HN 0.242 8.452 8.210 0.000 0.000 0.410 68 L N 0.562 121.765 121.223 -0.034 0.000 2.042 68 L HA -0.169 4.171 4.340 0.001 0.000 0.210 68 L C 2.526 179.390 176.870 -0.010 0.000 1.076 68 L CA 1.584 56.414 54.840 -0.017 0.000 0.749 68 L CB -0.484 41.587 42.059 0.020 0.000 0.893 68 L HN -0.051 8.179 8.230 0.000 0.000 0.432 69 V N -0.342 119.564 119.914 -0.013 0.000 2.343 69 V HA -0.208 3.912 4.120 0.001 0.000 0.247 69 V C 2.566 178.613 176.094 -0.078 0.000 1.051 69 V CA 1.759 64.034 62.300 -0.040 0.000 1.036 69 V CB -1.430 30.362 31.823 -0.052 0.000 0.654 69 V HN 0.634 8.824 8.190 0.000 0.000 0.451 70 G N -1.198 107.523 108.800 -0.132 0.000 2.440 70 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 70 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 70 G C 1.502 176.365 174.900 -0.061 0.000 1.154 70 G CA 0.810 45.839 45.100 -0.118 0.000 0.767 70 G HN 0.545 8.835 8.290 0.000 0.000 0.552 71 Q N -0.420 119.351 119.800 -0.049 0.000 2.123 71 Q HA 0.076 4.416 4.340 0.001 0.000 0.199 71 Q C 2.598 178.587 176.000 -0.019 0.000 0.966 71 Q CA 0.652 56.436 55.803 -0.032 0.000 0.845 71 Q CB -0.113 28.607 28.738 -0.030 0.000 0.907 71 Q HN 0.528 8.798 8.270 0.000 0.000 0.439 72 I N 0.999 121.560 120.570 -0.016 0.000 2.226 72 I HA -0.271 3.899 4.170 0.001 0.000 0.245 72 I C 1.569 177.686 176.117 -0.000 0.000 1.100 72 I CA 0.992 62.289 61.300 -0.005 0.000 1.374 72 I CB -0.161 37.838 38.000 -0.002 0.000 1.057 72 I HN 0.121 8.331 8.210 0.000 0.000 0.413 73 D N 0.851 121.245 120.400 -0.009 0.000 2.149 73 D HA -0.187 4.453 4.640 0.001 0.000 0.198 73 D C 1.774 178.092 176.300 0.030 0.000 0.990 73 D CA 1.228 55.232 54.000 0.007 0.000 0.839 73 D CB -0.346 40.449 40.800 -0.009 0.000 0.948 73 D HN 0.284 8.654 8.370 0.000 0.000 0.460 74 D N 0.233 120.636 120.400 0.005 0.000 2.104 74 D HA -0.115 4.525 4.640 0.001 0.000 0.194 74 D C 1.976 178.293 176.300 0.028 0.000 0.994 74 D CA 1.390 55.389 54.000 -0.003 0.000 0.830 74 D CB -0.294 40.488 40.800 -0.029 0.000 0.959 74 D HN 0.169 8.539 8.370 0.000 0.000 0.452 75 A N 0.549 123.383 122.820 0.023 0.000 1.929 75 A HA -0.095 4.225 4.320 0.001 0.000 0.216 75 A C 2.085 179.696 177.584 0.044 0.000 1.176 75 A CA 0.640 52.694 52.037 0.028 0.000 0.628 75 A CB -0.418 18.590 19.000 0.013 0.000 0.816 75 A HN 0.122 8.272 8.150 0.000 0.000 0.444 76 L N -0.521 120.729 121.223 0.045 0.000 2.017 76 L HA -0.165 4.175 4.340 0.001 0.000 0.208 76 L C 2.279 179.186 176.870 0.062 0.000 1.073 76 L CA 2.489 57.353 54.840 0.040 0.000 0.745 76 L CB -1.752 40.323 42.059 0.026 0.000 0.894 76 L HN 0.712 8.942 8.230 0.000 0.000 0.432 77 H N -0.761 118.303 119.070 -0.010 0.000 2.321 77 H HA -0.216 4.341 4.556 0.001 0.000 0.295 77 H C 2.300 177.624 175.328 -0.007 0.000 1.102 77 H CA 2.185 58.228 56.048 -0.009 0.000 1.266 77 H CB 0.078 29.834 29.762 -0.009 0.000 1.363 77 H HN 0.245 8.525 8.280 0.000 0.000 0.492 78 L N -0.309 121.044 121.223 0.217 0.000 2.027 78 L HA -0.111 4.229 4.340 0.001 0.000 0.206 78 L C 2.948 179.856 176.870 0.064 0.000 1.074 78 L CA 0.940 55.866 54.840 0.143 0.000 0.745 78 L CB -0.566 41.543 42.059 0.083 0.000 0.898 78 L HN 0.422 8.652 8.230 0.000 0.000 0.433 79 A N 0.071 122.915 122.820 0.040 0.000 1.978 79 A HA -0.243 4.077 4.320 0.001 0.000 0.220 79 A C 2.017 179.599 177.584 -0.003 0.000 1.170 79 A CA 2.161 54.207 52.037 0.016 0.000 0.636 79 A CB -0.854 18.153 19.000 0.012 0.000 0.810 79 A HN 0.553 8.703 8.150 0.000 0.000 0.448 80 N N -0.634 118.053 118.700 -0.021 0.000 2.216 80 N HA -0.107 4.633 4.740 0.001 0.000 0.183 80 N C 1.460 176.933 175.510 -0.062 0.000 1.017 80 N CA 1.013 54.029 53.050 -0.058 0.000 0.861 80 N CB -0.107 38.315 38.487 -0.109 0.000 0.986 80 N HN 0.551 8.931 8.380 0.000 0.000 0.428 81 E N 0.046 120.214 120.200 -0.053 0.000 2.418 81 E HA -0.022 4.328 4.350 0.001 0.000 0.197 81 E C 0.660 177.256 176.600 -0.006 0.000 1.026 81 E CA 0.330 56.714 56.400 -0.027 0.000 0.862 81 E CB 0.145 29.854 29.700 0.015 0.000 0.799 81 E HN 0.454 8.814 8.360 0.000 0.000 0.518 82 G N 2.267 111.066 108.800 -0.003 0.000 2.204 82 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 82 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 82 G C -0.062 174.844 174.900 0.009 0.000 1.062 82 G CA -0.056 45.045 45.100 0.001 0.000 0.798 82 G HN 0.124 8.414 8.290 0.000 0.000 0.496 83 K N 0.819 121.230 120.400 0.018 0.000 2.385 83 K HA 0.458 4.779 4.320 0.001 0.000 0.229 83 K C 1.733 178.343 176.600 0.017 0.000 1.089 83 K CA -0.475 55.824 56.287 0.020 0.000 1.060 83 K CB 1.119 33.638 32.500 0.031 0.000 1.698 83 K HN 0.117 8.367 8.250 0.000 0.000 0.469 84 V N 1.627 121.548 119.914 0.012 0.000 2.220 84 V HA -0.313 3.807 4.120 0.001 0.000 0.246 84 V C 2.240 178.340 176.094 0.009 0.000 1.049 84 V CA 1.536 63.842 62.300 0.010 0.000 1.003 84 V CB -0.254 31.573 31.823 0.007 0.000 0.634 84 V HN 0.626 8.816 8.190 0.000 0.000 0.444 85 K N 0.266 120.671 120.400 0.008 0.000 2.074 85 K HA -0.207 4.113 4.320 0.001 0.000 0.209 85 K C 2.094 178.698 176.600 0.007 0.000 1.048 85 K CA 1.818 58.109 56.287 0.007 0.000 0.926 85 K CB -0.325 32.178 32.500 0.005 0.000 0.713 85 K HN 0.748 8.998 8.250 0.000 0.000 0.444 86 E N -0.052 120.154 120.200 0.009 0.000 2.299 86 E HA -0.024 4.327 4.350 0.001 0.000 0.193 86 E C 1.830 178.437 176.600 0.011 0.000 0.998 86 E CA 0.646 57.051 56.400 0.008 0.000 0.851 86 E CB -0.079 29.627 29.700 0.009 0.000 0.795 86 E HN 0.165 8.525 8.360 0.000 0.000 0.492 87 A N 1.758 124.588 122.820 0.015 0.000 1.929 87 A HA -0.170 4.151 4.320 0.001 0.000 0.216 87 A C 2.224 179.815 177.584 0.011 0.000 1.176 87 A CA 1.199 53.246 52.037 0.017 0.000 0.628 87 A CB -0.392 18.621 19.000 0.021 0.000 0.816 87 A HN 0.188 8.338 8.150 0.000 0.000 0.444 88 Q N -0.629 119.176 119.800 0.009 0.000 2.079 88 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 88 Q C 2.402 178.405 176.000 0.004 0.000 0.974 88 Q CA 1.316 57.123 55.803 0.007 0.000 0.840 88 Q CB -0.355 28.386 28.738 0.006 0.000 0.898 88 Q HN 0.678 8.948 8.270 0.000 0.000 0.430 89 A N 0.948 123.770 122.820 0.003 0.000 1.972 89 A HA -0.092 4.229 4.320 0.001 0.000 0.219 89 A C 2.236 179.819 177.584 -0.002 0.000 1.169 89 A CA 1.498 53.535 52.037 -0.000 0.000 0.635 89 A CB -0.585 18.414 19.000 -0.001 0.000 0.810 89 A HN 0.392 8.542 8.150 0.000 0.000 0.446 90 A N -0.189 122.630 122.820 -0.001 0.000 1.897 90 A HA 0.245 4.566 4.320 0.001 0.000 0.215 90 A C 2.455 180.037 177.584 -0.004 0.000 1.181 90 A CA 1.756 53.791 52.037 -0.005 0.000 0.620 90 A CB -0.887 18.112 19.000 -0.002 0.000 0.821 90 A HN 0.997 9.147 8.150 0.000 0.000 0.443 91 A N -0.778 122.042 122.820 0.000 0.000 1.969 91 A HA -0.114 4.207 4.320 0.001 0.000 0.218 91 A C 1.971 179.555 177.584 -0.000 0.000 1.169 91 A CA 1.501 53.539 52.037 0.002 0.000 0.635 91 A CB -0.376 18.628 19.000 0.006 0.000 0.810 91 A HN 0.472 8.622 8.150 0.000 0.000 0.445 92 E N -0.011 120.189 120.200 -0.001 0.000 2.153 92 E HA -0.183 4.167 4.350 0.001 0.000 0.194 92 E C 1.878 178.474 176.600 -0.006 0.000 0.988 92 E CA 1.080 57.479 56.400 -0.001 0.000 0.811 92 E CB -0.153 29.547 29.700 -0.001 0.000 0.746 92 E HN 0.769 9.129 8.360 0.000 0.000 0.466 93 Q N -0.126 119.668 119.800 -0.010 0.000 2.472 93 Q HA 0.014 4.354 4.340 0.001 0.000 0.208 93 Q C 2.184 178.171 176.000 -0.021 0.000 0.958 93 Q CA 0.071 55.865 55.803 -0.015 0.000 0.932 93 Q CB 0.146 28.874 28.738 -0.016 0.000 1.007 93 Q HN 0.266 8.536 8.270 0.000 0.000 0.508 94 L N 0.340 121.552 121.223 -0.019 0.000 2.093 94 L HA -0.204 4.137 4.340 0.001 0.000 0.208 94 L C 2.082 178.930 176.870 -0.037 0.000 1.085 94 L CA 1.212 56.037 54.840 -0.026 0.000 0.755 94 L CB -0.294 41.756 42.059 -0.015 0.000 0.904 94 L HN 0.121 8.351 8.230 0.000 0.000 0.435 95 K N -0.495 119.889 120.400 -0.026 0.000 2.103 95 K HA -0.165 4.155 4.320 0.001 0.000 0.207 95 K C 2.052 178.622 176.600 -0.050 0.000 1.048 95 K CA 1.760 58.030 56.287 -0.029 0.000 0.930 95 K CB -0.437 32.059 32.500 -0.008 0.000 0.716 95 K HN 0.272 8.522 8.250 0.000 0.000 0.444 96 T N 0.952 115.480 114.554 -0.044 0.000 2.620 96 T HA -0.202 4.148 4.350 0.001 0.000 0.267 96 T C 1.901 176.553 174.700 -0.080 0.000 1.044 96 T CA 2.246 64.315 62.100 -0.051 0.000 1.161 96 T CB -0.496 68.348 68.868 -0.040 0.000 0.862 96 T HN 0.339 8.579 8.240 0.000 0.000 0.438 97 T N 0.935 115.435 114.554 -0.091 0.000 2.951 97 T HA -0.073 4.278 4.350 0.001 0.000 0.268 97 T C 2.309 176.887 174.700 -0.203 0.000 1.073 97 T CA 1.040 63.064 62.100 -0.126 0.000 1.134 97 T CB -0.617 68.186 68.868 -0.108 0.000 0.884 97 T HN 0.494 8.734 8.240 0.000 0.000 0.479 98 C N 1.913 121.085 119.300 -0.213 0.000 2.453 98 C HA -0.043 4.418 4.460 0.001 0.000 0.277 98 C C 2.633 177.278 174.990 -0.574 0.000 1.262 98 C CA 0.408 59.196 59.018 -0.383 0.000 1.718 98 C CB -1.411 26.193 27.740 -0.226 0.000 2.031 98 C HN 0.655 8.885 8.230 0.000 0.000 0.480 99 N N 1.545 120.087 118.700 -0.263 0.000 2.106 99 N HA -0.056 4.685 4.740 0.001 0.000 0.188 99 N C 1.940 177.384 175.510 -0.109 0.000 1.029 99 N CA 1.187 54.162 53.050 -0.124 0.000 0.848 99 N CB -0.280 38.188 38.487 -0.032 0.000 1.007 99 N HN 0.492 8.872 8.380 0.000 0.000 0.423 100 A N 0.581 123.328 122.820 -0.122 0.000 1.940 100 A HA -0.221 4.100 4.320 0.001 0.000 0.219 100 A C 2.479 179.992 177.584 -0.119 0.000 1.176 100 A CA 1.273 53.249 52.037 -0.103 0.000 0.631 100 A CB -1.212 17.732 19.000 -0.093 0.000 0.814 100 A HN 0.565 8.715 8.150 0.000 0.000 0.446 101 C N -0.997 118.208 119.300 -0.158 0.000 2.466 101 C HA -0.055 4.405 4.460 0.001 0.000 0.278 101 C C 2.536 177.550 174.990 0.040 0.000 1.288 101 C CA 1.205 60.175 59.018 -0.081 0.000 1.722 101 C CB -1.573 26.060 27.740 -0.179 0.000 2.017 101 C HN 0.757 8.987 8.230 0.000 0.000 0.488 102 H N -0.399 118.675 119.070 0.007 0.000 2.319 102 H HA -0.184 4.373 4.556 0.001 0.000 0.299 102 H C 2.420 177.739 175.328 -0.016 0.000 1.092 102 H CA 1.806 57.870 56.048 0.027 0.000 1.302 102 H CB -0.175 29.601 29.762 0.024 0.000 1.373 102 H HN 0.577 8.857 8.280 0.000 0.000 0.497 103 Q N 0.635 120.474 119.800 0.064 0.000 2.181 103 Q HA -0.179 4.162 4.340 0.001 0.000 0.205 103 Q C 1.895 177.835 176.000 -0.100 0.000 0.980 103 Q CA 1.544 57.337 55.803 -0.017 0.000 0.862 103 Q CB 0.145 28.860 28.738 -0.038 0.000 0.905 103 Q HN 0.469 8.739 8.270 0.000 0.000 0.429 104 K N -1.045 119.219 120.400 -0.228 0.000 2.029 104 K HA -0.063 4.257 4.320 0.001 0.000 0.205 104 K C 1.309 177.654 176.600 -0.425 0.000 1.042 104 K CA 1.153 57.123 56.287 -0.530 0.000 0.949 104 K CB 0.121 31.926 32.500 -1.159 0.000 0.740 104 K HN 0.207 8.457 8.250 0.000 0.000 0.442 105 Y N -0.054 120.311 120.300 0.108 0.000 2.445 105 Y HA 0.233 4.783 4.550 0.000 0.000 0.247 105 Y C 1.116 177.081 175.900 0.107 0.000 1.129 105 Y CA -0.796 57.373 58.100 0.114 0.000 1.251 105 Y CB 0.654 39.234 38.460 0.199 0.000 1.176 105 Y HN -0.085 8.195 8.280 0.000 0.000 0.522 106 R N 0.000 120.633 120.500 0.222 0.000 2.786 106 R HA 0.000 4.340 4.340 0.001 0.000 0.208 106 R CA 0.000 56.188 56.100 0.146 0.000 0.921 106 R CB 0.000 30.354 30.300 0.091 0.000 0.687 106 R HN 0.000 8.270 8.270 0.000 0.000 0.535