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 1ilo_14_A DATA FIRST_RESID 1 DATA SEQUENCE MMKIQIYGTG CANCQMLEKN AREAVKELGI DAEFEKIKEM DQILEAGLTA DATA SEQUENCE LPGLAVDGEL KIMGRVASKE EIKKILS 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 4.466 4.480 -0.024 0.000 0.000 1 M C 0.000 176.262 176.300 -0.063 0.000 0.000 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.000 1 M CB 0.000 32.584 32.600 -0.027 0.000 0.000 2 M N 4.807 124.356 119.600 -0.085 0.000 2.156 2 M HA 0.059 4.479 4.480 -0.099 0.000 0.345 2 M C -0.963 175.178 176.300 -0.264 0.000 1.398 2 M CA -0.004 55.215 55.300 -0.135 0.000 1.148 2 M CB 1.565 34.103 32.600 -0.104 0.000 1.663 2 M HN 0.371 8.515 8.290 -0.056 0.112 0.464 3 K N 7.110 127.384 120.400 -0.209 0.000 2.378 3 K HA 0.051 4.428 4.320 -0.289 -0.231 0.288 3 K C -0.959 175.456 176.600 -0.309 0.000 1.057 3 K CA 0.704 56.844 56.287 -0.245 0.000 0.971 3 K CB -0.000 32.417 32.500 -0.138 0.000 0.975 3 K HN 0.490 8.655 8.250 -0.141 0.000 0.475 4 I N 5.399 125.678 120.570 -0.484 0.000 2.439 4 I HA 0.325 4.495 4.170 -0.250 -0.150 0.285 4 I C -1.968 173.998 176.117 -0.253 0.000 1.021 4 I CA -1.012 60.036 61.300 -0.420 0.000 1.091 4 I CB 2.768 40.306 38.000 -0.771 0.000 1.242 4 I HN 0.579 8.446 8.210 -0.572 0.000 0.439 5 Q N 6.173 125.861 119.800 -0.188 0.000 2.333 5 Q HA 0.806 5.207 4.340 -0.259 -0.217 0.265 5 Q C -0.570 175.215 176.000 -0.358 0.000 0.989 5 Q CA -2.767 52.855 55.803 -0.303 0.000 0.842 5 Q CB 1.998 30.496 28.738 -0.401 0.000 1.262 5 Q HN 0.192 8.379 8.270 -0.139 0.000 0.451 6 I N -1.485 118.901 120.570 -0.306 0.000 2.307 6 I HA 0.489 4.715 4.170 -0.097 -0.114 0.289 6 I C -1.411 174.555 176.117 -0.253 0.000 1.021 6 I CA -1.659 59.532 61.300 -0.181 0.000 1.224 6 I CB 0.557 38.538 38.000 -0.032 0.000 1.376 6 I HN -0.177 7.883 8.210 -0.250 0.000 0.470 7 Y N 7.549 127.864 120.300 0.025 0.000 2.350 7 Y HA 0.113 4.819 4.550 0.017 -0.147 0.340 7 Y C -0.081 175.829 175.900 0.017 0.000 1.006 7 Y CA 0.025 58.135 58.100 0.017 0.000 1.166 7 Y CB -0.212 38.256 38.460 0.012 0.000 1.168 7 Y HN 0.775 9.112 8.280 0.096 0.000 0.502 8 G N 2.975 111.859 108.800 0.140 0.000 3.038 8 G HA2 -0.379 3.632 3.960 0.085 0.000 0.197 8 G HA3 -0.379 3.631 3.960 0.083 0.000 0.197 8 G C 0.080 175.010 174.900 0.050 0.000 1.925 8 G CA 0.362 45.514 45.100 0.087 0.000 1.405 8 G HN -0.152 8.217 8.290 0.131 0.000 0.524 9 T N 2.507 117.081 114.554 0.035 0.000 13.302 9 T HA -0.619 3.738 4.350 0.012 0.000 0.419 9 T C 1.765 176.476 174.700 0.018 0.000 1.442 9 T CA 3.947 66.058 62.100 0.019 0.000 2.360 9 T CB -1.263 67.614 68.868 0.013 0.000 2.805 9 T HN -0.324 7.939 8.240 0.038 0.000 0.605 10 G N 1.704 110.515 108.800 0.020 0.000 2.798 10 G HA2 -0.221 3.746 3.960 0.012 0.000 0.202 10 G HA3 -0.221 3.749 3.960 0.016 0.000 0.202 10 G C -0.011 174.899 174.900 0.017 0.000 1.432 10 G CA 1.083 46.193 45.100 0.016 0.000 0.861 10 G HN 0.341 8.605 8.290 0.023 0.039 0.598 11 C N 1.673 120.985 119.300 0.019 0.000 2.401 11 C HA -0.306 4.162 4.460 0.014 0.000 0.286 11 C C -0.404 174.599 174.990 0.021 0.000 1.332 11 C CA 0.629 59.658 59.018 0.018 0.000 1.795 11 C CB -1.169 26.582 27.740 0.019 0.000 1.922 11 C HN 0.339 8.581 8.230 0.020 0.000 0.520 12 A N -1.961 120.876 122.820 0.027 0.000 2.354 12 A HA 0.013 4.352 4.320 0.031 0.000 0.281 12 A C -0.608 176.991 177.584 0.024 0.000 1.174 12 A CA -0.191 51.865 52.037 0.032 0.000 0.828 12 A CB 0.594 19.623 19.000 0.048 0.000 1.099 12 A HN -0.471 7.650 8.150 0.029 0.047 0.516 13 N N 2.903 121.615 118.700 0.021 0.000 2.471 13 N HA -0.198 4.548 4.740 0.010 0.000 0.205 13 N C 0.700 176.218 175.510 0.015 0.000 1.251 13 N CA 0.817 53.875 53.050 0.014 0.000 0.843 13 N CB -0.389 38.105 38.487 0.012 0.000 1.044 13 N HN 0.530 8.924 8.380 0.023 0.000 0.461 14 C N -2.263 117.050 119.300 0.022 0.000 2.401 14 C HA -0.393 4.085 4.460 0.031 0.000 0.286 14 C C 1.145 176.142 174.990 0.011 0.000 1.332 14 C CA 1.226 60.260 59.018 0.026 0.000 1.795 14 C CB -1.840 25.921 27.740 0.034 0.000 1.922 14 C HN 0.135 8.246 8.230 0.027 0.135 0.520 15 Q N 1.571 121.372 119.800 0.001 0.000 2.268 15 Q HA -0.424 3.904 4.340 -0.021 0.000 0.210 15 Q C 1.524 177.508 176.000 -0.027 0.000 0.988 15 Q CA 2.701 58.495 55.803 -0.015 0.000 0.883 15 Q CB -0.900 27.830 28.738 -0.013 0.000 0.911 15 Q HN -0.304 7.922 8.270 0.005 0.046 0.430 16 M N 0.249 119.839 119.600 -0.016 0.000 2.066 16 M HA -0.325 4.139 4.480 -0.026 0.000 0.259 16 M C 2.083 178.366 176.300 -0.029 0.000 1.074 16 M CA 3.863 59.151 55.300 -0.020 0.000 1.114 16 M CB -0.076 32.520 32.600 -0.008 0.000 1.306 16 M HN -0.213 7.930 8.290 -0.005 0.144 0.411 17 L N -2.196 119.020 121.223 -0.011 0.000 2.275 17 L HA -0.295 4.037 4.340 -0.013 0.000 0.215 17 L C 1.783 178.629 176.870 -0.040 0.000 1.119 17 L CA 2.713 57.550 54.840 -0.005 0.000 0.790 17 L CB -0.557 41.522 42.059 0.034 0.000 0.919 17 L HN -0.466 7.765 8.230 0.002 0.000 0.443 18 E N 0.209 120.376 120.200 -0.055 0.000 2.058 18 E HA -0.425 3.877 4.350 -0.080 0.000 0.194 18 E C 2.255 178.659 176.600 -0.327 0.000 0.997 18 E CA 3.793 60.113 56.400 -0.133 0.000 0.801 18 E CB -0.358 29.300 29.700 -0.070 0.000 0.746 18 E HN 0.291 8.496 8.360 -0.030 0.137 0.450 19 K N -1.302 118.973 120.400 -0.208 0.000 2.007 19 K HA -0.274 3.885 4.320 -0.268 0.000 0.206 19 K C 2.508 178.980 176.600 -0.213 0.000 1.047 19 K CA 3.265 59.424 56.287 -0.214 0.000 0.937 19 K CB -0.010 32.416 32.500 -0.123 0.000 0.718 19 K HN -0.656 7.514 8.250 -0.133 0.000 0.438 20 N N -0.251 118.365 118.700 -0.139 0.000 2.043 20 N HA -0.330 4.547 4.740 -0.081 -0.186 0.193 20 N C 2.152 177.598 175.510 -0.106 0.000 1.037 20 N CA 2.698 55.691 53.050 -0.094 0.000 0.851 20 N CB -0.648 37.811 38.487 -0.048 0.000 1.027 20 N HN -0.529 7.784 8.380 -0.112 0.000 0.422 21 A N 1.019 123.768 122.820 -0.119 0.000 1.908 21 A HA -0.424 3.937 4.320 0.069 0.000 0.218 21 A C 1.773 179.279 177.584 -0.129 0.000 1.181 21 A CA 3.171 55.197 52.037 -0.018 0.000 0.627 21 A CB -0.591 18.534 19.000 0.208 0.000 0.818 21 A HN 0.655 8.605 8.150 -0.121 0.127 0.445 22 R N -2.218 117.874 120.500 -0.680 0.000 2.081 22 R HA -0.389 3.619 4.340 -0.554 0.000 0.235 22 R C 2.495 178.704 176.300 -0.152 0.000 1.131 22 R CA 3.867 59.590 56.100 -0.629 0.000 0.960 22 R CB 0.109 29.965 30.300 -0.740 0.000 0.856 22 R HN -0.471 7.325 8.270 -0.777 0.007 0.436 23 E N -1.340 118.778 120.200 -0.136 0.000 2.046 23 E HA -0.210 4.114 4.350 -0.045 0.000 0.190 23 E C 2.259 178.851 176.600 -0.014 0.000 0.982 23 E CA 2.680 59.046 56.400 -0.058 0.000 0.800 23 E CB -0.402 29.262 29.700 -0.060 0.000 0.756 23 E HN -0.400 7.847 8.360 -0.188 0.000 0.449 24 A N 1.151 123.967 122.820 -0.007 0.000 1.877 24 A HA -0.208 4.120 4.320 0.013 0.000 0.216 24 A C 2.113 179.728 177.584 0.051 0.000 1.186 24 A CA 2.881 54.931 52.037 0.021 0.000 0.620 24 A CB -0.405 18.609 19.000 0.024 0.000 0.822 24 A HN 0.525 8.657 8.150 -0.031 0.000 0.443 25 V N -0.180 119.794 119.914 0.099 0.000 2.231 25 V HA -0.498 3.680 4.120 0.097 0.000 0.248 25 V C 1.593 177.741 176.094 0.089 0.000 1.054 25 V CA 3.718 66.094 62.300 0.128 0.000 1.015 25 V CB -0.562 31.416 31.823 0.259 0.000 0.638 25 V HN 0.385 8.525 8.190 0.113 0.117 0.444 26 K N -2.137 118.317 120.400 0.090 0.000 2.057 26 K HA -0.282 4.178 4.320 0.059 -0.104 0.206 26 K C 2.785 179.406 176.600 0.035 0.000 1.050 26 K CA 3.140 59.462 56.287 0.060 0.000 0.935 26 K CB -0.231 32.302 32.500 0.055 0.000 0.715 26 K HN -0.762 7.552 8.250 0.106 0.000 0.439 27 E N 0.850 121.066 120.200 0.027 0.000 2.058 27 E HA -0.279 4.078 4.350 0.013 0.000 0.194 27 E C 2.265 178.875 176.600 0.018 0.000 0.997 27 E CA 2.727 59.137 56.400 0.016 0.000 0.801 27 E CB -0.087 29.618 29.700 0.009 0.000 0.746 27 E HN 0.039 8.303 8.360 0.028 0.113 0.450 28 L N -4.006 117.231 121.223 0.023 0.000 2.263 28 L HA -0.219 4.131 4.340 0.016 0.000 0.216 28 L C 0.629 177.510 176.870 0.018 0.000 1.111 28 L CA 1.536 56.388 54.840 0.021 0.000 0.773 28 L CB 0.047 42.121 42.059 0.026 0.000 0.906 28 L HN 0.284 8.410 8.230 0.029 0.122 0.439 29 G N -1.349 107.463 108.800 0.021 0.000 2.337 29 G HA2 -0.284 3.686 3.960 0.016 0.000 0.134 29 G HA3 -0.284 3.685 3.960 0.014 0.000 0.134 29 G C -1.416 173.495 174.900 0.019 0.000 1.052 29 G CA -0.344 44.767 45.100 0.017 0.000 0.737 29 G HN -0.402 7.716 8.290 0.025 0.187 0.485 30 I N -6.857 113.729 120.570 0.026 0.000 2.740 30 I HA 0.177 4.359 4.170 0.019 0.000 0.281 30 I C -1.903 174.238 176.117 0.040 0.000 1.427 30 I CA -1.547 59.768 61.300 0.025 0.000 1.110 30 I CB 1.898 39.909 38.000 0.018 0.000 1.416 30 I HN -1.001 7.118 8.210 0.032 0.110 0.429 31 D N 5.728 126.151 120.400 0.038 0.000 2.362 31 D HA -0.102 4.587 4.640 0.082 0.000 0.238 31 D C -0.836 175.495 176.300 0.052 0.000 1.212 31 D CA 0.884 54.918 54.000 0.058 0.000 0.902 31 D CB 1.332 42.158 40.800 0.043 0.000 1.180 31 D HN -0.157 8.229 8.370 0.027 0.000 0.445 32 A N 0.326 123.202 122.820 0.093 0.000 2.583 32 A HA 0.532 4.818 4.320 -0.083 -0.016 0.289 32 A C -1.834 175.738 177.584 -0.021 0.000 1.151 32 A CA -1.116 50.908 52.037 -0.022 0.000 0.695 32 A CB 3.823 22.765 19.000 -0.096 0.000 1.290 32 A HN -0.045 8.199 8.150 0.156 0.000 0.419 33 E N -1.430 118.619 120.200 -0.251 0.000 2.279 33 E HA 0.383 4.775 4.350 0.071 0.000 0.252 33 E C -1.328 175.100 176.600 -0.287 0.000 0.894 33 E CA -1.113 55.214 56.400 -0.122 0.000 0.785 33 E CB 1.507 31.156 29.700 -0.085 0.000 1.237 33 E HN 0.220 8.218 8.360 -0.429 0.105 0.418 34 F N 5.476 125.407 119.950 -0.032 0.000 2.334 34 F HA 0.742 5.496 4.527 -0.053 -0.259 0.367 34 F C 0.379 176.147 175.800 -0.053 0.000 1.115 34 F CA -1.158 56.815 58.000 -0.045 0.000 1.116 34 F CB 0.790 39.767 39.000 -0.038 0.000 1.230 34 F HN 0.573 9.157 8.300 0.473 0.000 0.484 35 E N 5.902 126.117 120.200 0.024 0.000 2.187 35 E HA 0.338 4.699 4.350 0.019 0.000 0.268 35 E C -1.394 175.168 176.600 -0.064 0.000 0.896 35 E CA -1.902 54.490 56.400 -0.013 0.000 0.766 35 E CB 3.270 32.945 29.700 -0.042 0.000 1.142 35 E HN 0.093 8.421 8.360 -0.054 0.000 0.408 36 K N 5.164 125.536 120.400 -0.047 0.000 2.218 36 K HA 0.038 4.408 4.320 -0.119 -0.122 0.276 36 K C -0.178 176.360 176.600 -0.104 0.000 1.022 36 K CA -0.215 56.024 56.287 -0.080 0.000 0.946 36 K CB 0.637 33.117 32.500 -0.033 0.000 1.000 36 K HN 0.509 8.748 8.250 -0.018 0.000 0.468 37 I N -0.122 120.348 120.570 -0.167 0.000 2.692 37 I HA 0.334 4.478 4.170 -0.042 0.000 0.285 37 I C -0.805 175.340 176.117 0.047 0.000 1.191 37 I CA -2.823 58.423 61.300 -0.089 0.000 1.128 37 I CB -1.989 35.871 38.000 -0.233 0.000 1.585 37 I HN 0.491 8.565 8.210 -0.226 0.000 0.558 38 K N 3.315 123.735 120.400 0.033 0.000 2.081 38 K HA -0.026 4.334 4.320 0.066 0.000 0.230 38 K C -0.754 175.883 176.600 0.062 0.000 1.199 38 K CA -0.043 56.275 56.287 0.051 0.000 1.130 38 K CB -1.972 30.545 32.500 0.028 0.000 1.386 38 K HN 0.178 8.433 8.250 0.008 0.000 0.280 39 E N 2.716 122.974 120.200 0.096 0.000 3.664 39 E HA -0.028 4.356 4.350 0.056 0.000 0.378 39 E C -0.543 176.110 176.600 0.089 0.000 1.032 39 E CA 0.326 56.772 56.400 0.077 0.000 0.817 39 E CB 2.189 31.926 29.700 0.061 0.000 1.281 39 E HN -0.058 8.345 8.360 0.140 0.042 0.488 40 M N 2.958 122.588 119.600 0.049 0.000 2.260 40 M HA -0.394 4.089 4.480 0.005 0.000 0.261 40 M C 0.204 176.504 176.300 0.001 0.000 1.066 40 M CA 3.811 59.120 55.300 0.014 0.000 1.082 40 M CB -0.305 32.294 32.600 -0.001 0.000 1.388 40 M HN 0.587 8.901 8.290 0.040 0.000 0.419 41 D N -0.523 119.890 120.400 0.022 0.000 2.158 41 D HA -0.283 4.358 4.640 0.002 0.000 0.197 41 D C 2.570 178.886 176.300 0.027 0.000 0.995 41 D CA 3.484 57.494 54.000 0.018 0.000 0.846 41 D CB -0.837 39.978 40.800 0.026 0.000 0.941 41 D HN 0.378 8.733 8.370 0.030 0.033 0.456 42 Q N -2.147 117.700 119.800 0.079 0.000 2.204 42 Q HA -0.081 4.332 4.340 0.120 0.000 0.198 42 Q C 2.514 178.536 176.000 0.037 0.000 0.946 42 Q CA 2.062 57.966 55.803 0.168 0.000 0.859 42 Q CB 0.885 29.800 28.738 0.295 0.000 0.946 42 Q HN -0.118 8.086 8.270 0.094 0.123 0.474 43 I N 0.429 120.941 120.570 -0.098 0.000 2.142 43 I HA -0.499 2.551 4.170 -1.867 0.000 0.240 43 I C 1.929 177.739 176.117 -0.511 0.000 1.078 43 I CA 3.904 64.828 61.300 -0.627 0.000 1.343 43 I CB -0.174 37.704 38.000 -0.202 0.000 1.046 43 I HN 0.036 8.097 8.210 0.064 0.188 0.405 44 L N -2.200 118.885 121.223 -0.230 0.000 2.127 44 L HA -0.381 3.860 4.340 -0.165 0.000 0.211 44 L C 1.530 178.309 176.870 -0.152 0.000 1.089 44 L CA 3.220 57.964 54.840 -0.159 0.000 0.757 44 L CB -0.346 41.662 42.059 -0.085 0.000 0.899 44 L HN 0.385 8.397 8.230 -0.149 0.128 0.434 45 E N -1.258 118.859 120.200 -0.138 0.000 2.118 45 E HA -0.341 3.975 4.350 -0.056 0.000 0.195 45 E C 1.417 177.954 176.600 -0.106 0.000 0.992 45 E CA 2.648 58.998 56.400 -0.082 0.000 0.804 45 E CB -0.246 29.443 29.700 -0.019 0.000 0.741 45 E HN -0.238 7.928 8.360 -0.135 0.113 0.458 46 A N -3.496 119.183 122.820 -0.235 0.000 1.898 46 A HA -0.152 4.132 4.320 -0.059 0.000 0.216 46 A C 0.586 178.078 177.584 -0.154 0.000 1.181 46 A CA 1.319 53.232 52.037 -0.206 0.000 0.620 46 A CB 0.361 19.069 19.000 -0.487 0.000 0.819 46 A HN -0.485 7.311 8.150 -0.394 0.118 0.442 47 G N -2.133 106.552 108.800 -0.192 0.000 2.149 47 G HA2 -0.289 3.648 3.960 -0.113 0.000 0.235 47 G HA3 -0.289 3.622 3.960 -0.082 0.000 0.235 47 G C 0.730 175.570 174.900 -0.099 0.000 1.018 47 G CA 0.638 45.667 45.100 -0.118 0.000 0.728 47 G HN -0.457 7.584 8.290 -0.269 0.088 0.508 48 L N -1.562 119.581 121.223 -0.133 0.000 1.925 48 L HA -0.243 4.072 4.340 -0.041 0.000 0.232 48 L C 1.496 178.338 176.870 -0.047 0.000 1.089 48 L CA 2.178 56.976 54.840 -0.071 0.000 0.806 48 L CB -1.314 40.709 42.059 -0.060 0.000 0.899 48 L HN -0.211 7.884 8.230 -0.224 0.000 0.435 49 T N -5.218 109.308 114.554 -0.047 0.000 5.252 49 T HA -0.132 4.197 4.350 -0.035 0.000 0.266 49 T C -1.646 173.042 174.700 -0.020 0.000 2.214 49 T CA -0.096 61.986 62.100 -0.030 0.000 3.765 49 T CB -0.472 68.385 68.868 -0.018 0.000 0.185 49 T HN -0.018 8.187 8.240 -0.060 0.000 0.611 50 A N 0.568 123.380 122.820 -0.013 0.000 2.578 50 A HA 0.405 4.724 4.320 -0.002 0.000 0.255 50 A C -0.980 176.609 177.584 0.007 0.000 1.251 50 A CA -0.635 51.402 52.037 0.000 0.000 0.882 50 A CB 1.457 20.463 19.000 0.010 0.000 1.416 50 A HN -0.592 7.550 8.150 -0.014 0.000 0.462 51 L N -1.309 119.927 121.223 0.021 0.000 2.071 51 L HA 0.154 4.514 4.340 0.032 0.000 0.201 51 L C -0.962 175.949 176.870 0.069 0.000 1.076 51 L CA 3.286 58.148 54.840 0.037 0.000 0.755 51 L CB -0.618 41.461 42.059 0.033 0.000 0.915 51 L HN 0.195 8.437 8.230 0.020 0.000 0.445 52 P HA 0.183 4.805 4.420 0.089 -0.149 0.232 52 P C -0.929 176.432 177.300 0.102 0.000 1.738 52 P CA -0.620 62.527 63.100 0.078 0.000 0.948 52 P CB -2.052 29.679 31.700 0.052 0.000 1.943 53 G N -0.254 108.637 108.800 0.153 0.000 2.390 53 G HA2 0.368 4.690 3.960 0.116 0.000 0.270 53 G HA3 0.368 4.424 3.960 0.159 0.000 0.270 53 G C -2.398 172.685 174.900 0.305 0.000 1.211 53 G CA -0.671 44.541 45.100 0.186 0.000 0.842 53 G HN 0.294 8.606 8.290 0.168 0.079 0.519 54 L N 2.643 123.992 121.223 0.211 0.000 2.446 54 L HA 0.919 5.616 4.340 0.164 -0.259 0.268 54 L C -1.663 175.293 176.870 0.144 0.000 0.975 54 L CA -1.343 53.596 54.840 0.164 0.000 0.848 54 L CB 2.188 44.305 42.059 0.097 0.000 1.225 54 L HN -0.095 8.225 8.230 0.150 0.000 0.410 55 A N 3.796 126.722 122.820 0.177 0.000 2.260 55 A HA 0.359 4.735 4.320 0.094 0.000 0.308 55 A C -1.711 175.893 177.584 0.033 0.000 1.254 55 A CA -1.427 50.683 52.037 0.121 0.000 0.874 55 A CB 0.918 20.030 19.000 0.186 0.000 1.153 55 A HN 0.180 8.459 8.150 0.216 0.000 0.527 56 V N -0.692 119.229 119.914 0.012 0.000 2.555 56 V HA 0.840 5.141 4.120 -0.073 -0.224 0.302 56 V C 0.442 176.519 176.094 -0.029 0.000 1.038 56 V CA -2.867 59.414 62.300 -0.032 0.000 0.887 56 V CB 2.524 34.334 31.823 -0.022 0.000 0.991 56 V HN -0.405 7.709 8.190 0.026 0.092 0.434 57 D N 5.399 125.766 120.400 -0.055 0.000 2.860 57 D HA -0.422 4.187 4.640 -0.053 0.000 0.229 57 D C 0.137 176.425 176.300 -0.020 0.000 1.169 57 D CA 1.831 55.806 54.000 -0.041 0.000 0.737 57 D CB -0.394 40.387 40.800 -0.032 0.000 1.080 57 D HN 0.800 9.116 8.370 -0.090 0.000 0.424 58 G N -4.144 104.649 108.800 -0.012 0.000 2.182 58 G HA2 -0.442 3.526 3.960 0.014 0.000 0.248 58 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.248 58 G C -1.177 173.728 174.900 0.008 0.000 1.042 58 G CA 0.029 45.131 45.100 0.003 0.000 0.775 58 G HN 0.405 8.644 8.290 -0.016 0.042 0.501 59 E N -0.746 119.462 120.200 0.012 0.000 2.528 59 E HA 0.281 4.638 4.350 0.013 0.000 0.277 59 E C -0.927 175.688 176.600 0.024 0.000 0.980 59 E CA -1.024 55.385 56.400 0.014 0.000 0.796 59 E CB 2.114 31.819 29.700 0.008 0.000 1.427 59 E HN 0.021 8.269 8.360 0.011 0.119 0.394 60 L N 4.101 125.343 121.223 0.031 0.000 2.499 60 L HA -0.197 4.346 4.340 0.061 -0.166 0.273 60 L C 0.817 177.705 176.870 0.031 0.000 1.195 60 L CA 1.491 56.356 54.840 0.041 0.000 0.882 60 L CB 0.079 42.157 42.059 0.032 0.000 1.133 60 L HN 0.410 8.655 8.230 0.025 0.000 0.483 61 K N 1.199 121.622 120.400 0.038 0.000 2.585 61 K HA 0.201 4.535 4.320 0.024 0.000 0.210 61 K C -1.068 175.553 176.600 0.035 0.000 1.294 61 K CA -0.681 55.624 56.287 0.031 0.000 1.025 61 K CB 2.186 34.703 32.500 0.028 0.000 1.076 61 K HN -0.076 8.205 8.250 0.051 0.000 0.613 62 I N -0.041 120.557 120.570 0.046 0.000 2.534 62 I HA 0.100 4.292 4.170 0.036 0.000 0.288 62 I C -2.150 173.996 176.117 0.050 0.000 1.077 62 I CA -0.046 61.282 61.300 0.047 0.000 1.051 62 I CB 2.852 40.885 38.000 0.055 0.000 1.234 62 I HN -0.744 7.499 8.210 0.055 0.000 0.425 63 M N 6.777 126.398 119.600 0.036 0.000 2.277 63 M HA 0.214 4.719 4.480 0.041 0.000 0.282 63 M C -0.457 175.859 176.300 0.025 0.000 1.074 63 M CA 0.060 55.378 55.300 0.031 0.000 0.954 63 M CB 3.412 36.022 32.600 0.017 0.000 1.672 63 M HN 0.494 8.802 8.290 0.030 0.000 0.471 64 G N 1.606 110.422 108.800 0.028 0.000 2.184 64 G HA2 -0.309 3.665 3.960 0.022 0.000 0.264 64 G HA3 -0.309 3.661 3.960 0.016 0.000 0.264 64 G C -0.421 174.492 174.900 0.022 0.000 0.975 64 G CA 0.203 45.316 45.100 0.022 0.000 0.642 64 G HN 0.287 8.598 8.290 0.034 0.000 0.536 65 R N -1.939 118.577 120.500 0.027 0.000 3.958 65 R HA -0.004 4.350 4.340 0.023 0.000 0.304 65 R C -1.896 174.421 176.300 0.029 0.000 1.016 65 R CA -0.500 55.615 56.100 0.024 0.000 1.222 65 R CB 2.372 32.683 30.300 0.018 0.000 1.304 65 R HN -0.425 7.795 8.270 0.032 0.070 0.462 66 V N 3.742 123.674 119.914 0.031 0.000 2.694 66 V HA -0.202 3.943 4.120 0.043 0.000 0.306 66 V C -0.168 175.943 176.094 0.028 0.000 1.054 66 V CA 0.708 63.029 62.300 0.034 0.000 1.161 66 V CB 1.053 32.895 31.823 0.032 0.000 0.916 66 V HN 0.121 8.328 8.190 0.028 0.000 0.490 67 A N 7.100 129.939 122.820 0.032 0.000 2.409 67 A HA -0.142 4.191 4.320 0.023 0.000 0.246 67 A C -1.549 176.047 177.584 0.020 0.000 1.099 67 A CA 0.527 52.581 52.037 0.027 0.000 0.789 67 A CB 0.670 19.689 19.000 0.032 0.000 1.053 67 A HN 0.081 8.255 8.150 0.040 0.000 0.503 68 S N -1.366 114.343 115.700 0.016 0.000 2.718 68 S HA 0.214 4.687 4.470 0.007 0.000 0.292 68 S C 0.857 175.463 174.600 0.009 0.000 1.125 68 S CA -1.059 57.147 58.200 0.010 0.000 1.013 68 S CB 1.205 64.409 63.200 0.007 0.000 1.192 68 S HN -0.297 8.023 8.310 0.017 0.000 0.535 69 K N 1.222 121.624 120.400 0.003 0.000 1.985 69 K HA -0.338 3.983 4.320 0.002 0.000 0.210 69 K C 1.604 178.208 176.600 0.008 0.000 1.047 69 K CA 3.895 60.184 56.287 0.002 0.000 0.932 69 K CB 0.009 32.508 32.500 -0.003 0.000 0.716 69 K HN 0.500 8.750 8.250 0.001 0.000 0.439 70 E N -1.899 118.305 120.200 0.007 0.000 2.171 70 E HA -0.330 4.025 4.350 0.007 0.000 0.197 70 E C 2.507 179.114 176.600 0.012 0.000 0.997 70 E CA 3.751 60.156 56.400 0.008 0.000 0.810 70 E CB -0.879 28.824 29.700 0.006 0.000 0.738 70 E HN 0.370 8.733 8.360 0.005 0.000 0.467 71 E N -1.660 118.548 120.200 0.014 0.000 2.110 71 E HA -0.226 4.133 4.350 0.016 0.000 0.193 71 E C 2.068 178.682 176.600 0.022 0.000 0.988 71 E CA 2.642 59.053 56.400 0.017 0.000 0.804 71 E CB -0.797 28.915 29.700 0.019 0.000 0.745 71 E HN 0.384 8.642 8.360 0.012 0.109 0.458 72 I N 0.055 120.640 120.570 0.025 0.000 2.113 72 I HA -0.568 3.626 4.170 0.040 0.000 0.238 72 I C 1.644 177.778 176.117 0.028 0.000 1.070 72 I CA 3.944 65.264 61.300 0.034 0.000 1.332 72 I CB -0.141 37.882 38.000 0.038 0.000 1.044 72 I HN -0.394 7.713 8.210 0.022 0.116 0.402 73 K N -0.976 119.436 120.400 0.021 0.000 2.152 73 K HA -0.389 3.943 4.320 0.020 0.000 0.206 73 K C 2.475 179.084 176.600 0.016 0.000 1.048 73 K CA 3.612 59.910 56.287 0.018 0.000 0.933 73 K CB -0.313 32.194 32.500 0.013 0.000 0.721 73 K HN -0.521 7.740 8.250 0.019 0.000 0.447 74 K N -1.420 118.989 120.400 0.015 0.000 2.155 74 K HA -0.204 4.123 4.320 0.011 0.000 0.203 74 K C 1.592 178.201 176.600 0.014 0.000 1.052 74 K CA 2.632 58.927 56.287 0.013 0.000 0.948 74 K CB 0.092 32.599 32.500 0.012 0.000 0.728 74 K HN -0.442 7.799 8.250 0.016 0.018 0.448 75 I N -1.800 118.781 120.570 0.018 0.000 2.406 75 I HA -0.213 3.966 4.170 0.016 0.000 0.249 75 I C 1.677 177.805 176.117 0.018 0.000 1.122 75 I CA 1.878 63.189 61.300 0.019 0.000 1.431 75 I CB 0.189 38.203 38.000 0.024 0.000 1.087 75 I HN -0.357 7.739 8.210 0.020 0.126 0.424 76 L N -0.855 120.380 121.223 0.020 0.000 2.156 76 L HA -0.181 4.170 4.340 0.018 0.000 0.208 76 L C 0.501 177.379 176.870 0.014 0.000 1.095 76 L CA 1.338 56.189 54.840 0.019 0.000 0.770 76 L CB 0.955 43.028 42.059 0.023 0.000 0.914 76 L HN 0.051 8.295 8.230 0.022 0.000 0.439 77 S N 0.000 115.708 115.700 0.013 0.000 0.000 77 S HA 0.000 4.476 4.470 0.010 0.000 0.000 77 S CA 0.000 58.206 58.200 0.010 0.000 0.000 77 S CB 0.000 63.205 63.200 0.009 0.000 0.000 77 S HN 0.000 8.300 8.310 0.014 0.019 0.000