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 1e68_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKEFGIPAA VAGTVLNVVE AGGWVTTIVS ILTAVGSGGL SLLAAAGRES DATA SEQUENCE IKAYLKKEIK KKGKRAVIAW 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 4.222 4.480 -0.430 0.000 0.000 1 M C 0.000 176.255 176.300 -0.075 0.000 0.000 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 A N 1.233 124.039 122.820 -0.024 0.000 1.865 2 A HA -0.254 4.180 4.320 -0.004 -0.116 0.217 2 A C 1.834 179.396 177.584 -0.037 0.000 1.191 2 A CA 3.172 55.202 52.037 -0.012 0.000 0.623 2 A CB -0.414 18.592 19.000 0.010 0.000 0.826 2 A HN -0.369 7.789 8.150 0.014 0.000 0.444 3 K N -1.837 118.528 120.400 -0.058 0.000 1.991 3 K HA -0.232 4.060 4.320 -0.047 0.000 0.207 3 K C 2.123 178.634 176.600 -0.149 0.000 1.045 3 K CA 2.706 58.948 56.287 -0.074 0.000 0.937 3 K CB -0.029 32.446 32.500 -0.042 0.000 0.720 3 K HN -0.462 7.763 8.250 -0.041 0.000 0.438 4 E N -2.527 117.495 120.200 -0.298 0.000 2.072 4 E HA -0.211 3.942 4.350 -0.328 0.000 0.191 4 E C 1.848 178.123 176.600 -0.542 0.000 0.985 4 E CA 2.439 58.531 56.400 -0.513 0.000 0.801 4 E CB 0.439 29.610 29.700 -0.882 0.000 0.750 4 E HN -0.247 7.917 8.360 -0.326 0.000 0.452 5 F N -4.298 115.522 119.950 -0.217 0.000 2.717 5 F HA 0.150 4.600 4.527 -0.130 0.000 0.295 5 F C -0.204 175.528 175.800 -0.112 0.000 1.117 5 F CA 0.221 58.119 58.000 -0.171 0.000 1.361 5 F CB 1.261 40.120 39.000 -0.234 0.000 1.112 5 F HN -0.689 7.420 8.300 -0.319 0.000 0.594 6 G N 0.184 109.014 108.800 0.050 0.000 2.452 6 G HA2 -0.438 3.538 3.960 0.026 0.000 0.275 6 G HA3 -0.438 3.582 3.960 0.002 -0.058 0.275 6 G C -1.065 173.850 174.900 0.025 0.000 1.131 6 G CA -0.106 45.008 45.100 0.024 0.000 1.031 6 G HN -0.513 7.770 8.290 -0.010 0.000 0.511 7 I N 0.996 121.577 120.570 0.018 0.000 2.693 7 I HA 0.363 4.534 4.170 0.002 0.000 0.303 7 I C -1.863 174.256 176.117 0.003 0.000 1.025 7 I CA -3.287 58.016 61.300 0.005 0.000 1.086 7 I CB 3.305 41.304 38.000 -0.001 0.000 1.268 7 I HN -0.595 7.519 8.210 0.012 0.103 0.440 8 P HA 0.292 4.716 4.420 0.007 0.000 0.284 8 P C -0.645 176.661 177.300 0.010 0.000 1.258 8 P CA -0.890 62.214 63.100 0.006 0.000 0.824 8 P CB 1.067 32.770 31.700 0.005 0.000 1.038 9 A N 2.356 125.186 122.820 0.015 0.000 2.032 9 A HA -0.449 3.888 4.320 0.028 0.000 0.221 9 A C 1.793 179.388 177.584 0.019 0.000 1.165 9 A CA 2.891 54.941 52.037 0.021 0.000 0.645 9 A CB -0.786 18.228 19.000 0.023 0.000 0.807 9 A HN 0.619 8.778 8.150 0.015 0.000 0.453 10 A N -0.866 121.962 122.820 0.013 0.000 1.881 10 A HA -0.230 4.097 4.320 0.012 0.000 0.219 10 A C 2.318 179.909 177.584 0.011 0.000 1.215 10 A CA 3.016 55.059 52.037 0.011 0.000 0.648 10 A CB -0.945 18.060 19.000 0.008 0.000 0.832 10 A HN 0.321 8.458 8.150 0.012 0.021 0.455 11 V N -5.564 114.354 119.914 0.007 0.000 2.878 11 V HA 0.078 4.201 4.120 0.006 0.000 0.250 11 V C 1.596 177.693 176.094 0.006 0.000 1.075 11 V CA 1.267 63.569 62.300 0.003 0.000 1.096 11 V CB -0.839 30.980 31.823 -0.007 0.000 0.724 11 V HN -0.478 7.715 8.190 0.005 0.000 0.467 12 A N 1.541 124.368 122.820 0.012 0.000 1.972 12 A HA -0.151 4.181 4.320 0.021 0.000 0.219 12 A C 2.088 179.696 177.584 0.040 0.000 1.169 12 A CA 2.957 55.012 52.037 0.029 0.000 0.635 12 A CB -0.459 18.569 19.000 0.046 0.000 0.810 12 A HN -0.566 7.590 8.150 0.011 0.000 0.446 13 G N -2.495 106.324 108.800 0.032 0.000 2.402 13 G HA2 -0.336 3.638 3.960 0.025 0.000 0.216 13 G HA3 -0.336 3.643 3.960 0.033 0.000 0.216 13 G C 1.199 176.113 174.900 0.023 0.000 1.162 13 G CA 2.158 47.275 45.100 0.029 0.000 0.777 13 G HN 0.291 8.597 8.290 0.027 0.000 0.539 14 T N 4.486 119.052 114.554 0.020 0.000 2.746 14 T HA -0.371 3.991 4.350 0.021 0.000 0.267 14 T C 2.084 176.796 174.700 0.020 0.000 1.039 14 T CA 4.283 66.395 62.100 0.020 0.000 1.142 14 T CB -0.569 68.310 68.868 0.018 0.000 0.866 14 T HN -0.825 7.426 8.240 0.019 0.000 0.444 15 V N 1.483 121.409 119.914 0.020 0.000 2.324 15 V HA -0.438 3.693 4.120 0.018 0.000 0.250 15 V C 1.846 177.951 176.094 0.018 0.000 1.060 15 V CA 4.064 66.377 62.300 0.021 0.000 1.042 15 V CB -0.826 31.014 31.823 0.029 0.000 0.650 15 V HN -0.384 7.817 8.190 0.019 0.000 0.450 16 L N -1.836 119.401 121.223 0.024 0.000 2.083 16 L HA -0.479 3.867 4.340 0.011 0.000 0.209 16 L C 1.888 178.760 176.870 0.003 0.000 1.083 16 L CA 3.124 57.973 54.840 0.015 0.000 0.752 16 L CB -1.069 41.003 42.059 0.021 0.000 0.899 16 L HN -0.459 7.715 8.230 0.032 0.075 0.433 17 N N -0.349 118.355 118.700 0.007 0.000 2.061 17 N HA -0.379 4.361 4.740 0.001 0.000 0.193 17 N C 2.169 177.673 175.510 -0.010 0.000 1.030 17 N CA 3.638 56.689 53.050 0.002 0.000 0.856 17 N CB 0.035 38.530 38.487 0.013 0.000 1.023 17 N HN -0.573 7.815 8.380 0.013 0.000 0.424 18 V N -0.175 119.734 119.914 -0.009 0.000 2.278 18 V HA -0.477 3.619 4.120 -0.040 0.000 0.251 18 V C 1.947 178.014 176.094 -0.046 0.000 1.062 18 V CA 4.797 67.081 62.300 -0.028 0.000 1.038 18 V CB 0.046 31.862 31.823 -0.011 0.000 0.646 18 V HN -0.631 7.561 8.190 0.003 0.000 0.447 19 V N -0.619 119.274 119.914 -0.035 0.000 2.270 19 V HA -0.492 3.597 4.120 -0.051 0.000 0.245 19 V C 2.550 178.619 176.094 -0.042 0.000 1.043 19 V CA 4.459 66.733 62.300 -0.043 0.000 1.014 19 V CB -0.345 31.455 31.823 -0.039 0.000 0.645 19 V HN -0.690 7.410 8.190 -0.023 0.076 0.447 20 E N 0.327 120.508 120.200 -0.032 0.000 2.110 20 E HA -0.345 3.989 4.350 -0.028 0.000 0.193 20 E C 1.459 178.039 176.600 -0.034 0.000 0.988 20 E CA 2.801 59.184 56.400 -0.028 0.000 0.804 20 E CB 0.024 29.713 29.700 -0.017 0.000 0.745 20 E HN -0.147 8.198 8.360 -0.025 0.000 0.458 21 A N -4.255 118.540 122.820 -0.041 0.000 2.197 21 A HA 0.195 4.491 4.320 -0.040 0.000 0.210 21 A C 0.140 177.675 177.584 -0.083 0.000 1.180 21 A CA 0.038 52.045 52.037 -0.050 0.000 0.846 21 A CB 0.925 19.902 19.000 -0.039 0.000 0.884 21 A HN -0.118 8.009 8.150 -0.040 0.000 0.487 22 G N -0.027 108.713 108.800 -0.100 0.000 2.298 22 G HA2 -0.335 3.540 3.960 -0.141 0.000 0.287 22 G HA3 -0.335 3.545 3.960 -0.134 0.000 0.287 22 G C -0.369 174.380 174.900 -0.252 0.000 1.075 22 G CA -0.372 44.638 45.100 -0.149 0.000 0.960 22 G HN -0.400 7.841 8.290 -0.081 0.000 0.502 23 G N -2.374 106.291 108.800 -0.226 0.000 2.491 23 G HA2 0.244 4.113 3.960 -0.150 0.000 0.327 23 G HA3 0.244 3.923 3.960 -0.467 0.000 0.327 23 G C -1.710 172.999 174.900 -0.319 0.000 1.189 23 G CA -2.043 42.876 45.100 -0.302 0.000 0.956 23 G HN -0.436 7.765 8.290 -0.149 0.000 0.491 24 W N 1.514 122.818 121.300 0.006 0.000 2.692 24 W HA -0.156 4.509 4.660 0.008 0.000 0.339 24 W C 0.376 176.899 176.519 0.007 0.000 1.415 24 W CA -0.055 57.294 57.345 0.007 0.000 1.389 24 W CB -0.335 29.128 29.460 0.005 0.000 1.492 24 W HN 0.229 8.171 8.180 -0.397 0.000 0.545 25 V N 5.893 125.896 119.914 0.148 0.000 2.688 25 V HA -0.546 3.622 4.120 0.081 0.000 0.256 25 V C 1.448 177.618 176.094 0.126 0.000 1.084 25 V CA 3.064 65.430 62.300 0.110 0.000 1.103 25 V CB 0.011 31.881 31.823 0.077 0.000 0.688 25 V HN 0.087 8.315 8.190 0.064 0.000 0.480 26 T N -0.979 113.684 114.554 0.181 0.000 2.720 26 T HA -0.255 4.147 4.350 0.087 0.000 0.268 26 T C 1.814 176.564 174.700 0.083 0.000 1.037 26 T CA 4.750 66.922 62.100 0.120 0.000 1.144 26 T CB -0.528 68.404 68.868 0.107 0.000 0.864 26 T HN 0.234 8.599 8.240 0.280 0.043 0.444 27 T N 2.598 117.217 114.554 0.108 0.000 2.737 27 T HA -0.246 4.131 4.350 0.045 0.000 0.265 27 T C 1.718 176.451 174.700 0.055 0.000 1.038 27 T CA 3.678 65.822 62.100 0.073 0.000 1.144 27 T CB -0.692 68.234 68.868 0.097 0.000 0.866 27 T HN -0.639 7.707 8.240 0.176 0.000 0.434 28 I N 1.812 122.420 120.570 0.064 0.000 2.208 28 I HA -0.452 3.738 4.170 0.033 0.000 0.245 28 I C 1.546 177.677 176.117 0.023 0.000 1.097 28 I CA 3.436 64.760 61.300 0.040 0.000 1.363 28 I CB -0.356 37.670 38.000 0.043 0.000 1.051 28 I HN -0.922 7.341 8.210 0.089 0.000 0.413 29 V N -0.230 119.701 119.914 0.028 0.000 2.324 29 V HA -0.655 3.464 4.120 -0.001 0.000 0.250 29 V C 1.709 177.805 176.094 0.004 0.000 1.060 29 V CA 5.209 67.516 62.300 0.012 0.000 1.042 29 V CB -0.598 31.237 31.823 0.021 0.000 0.650 29 V HN 0.540 8.647 8.190 0.046 0.109 0.450 30 S N 0.172 115.878 115.700 0.010 0.000 2.370 30 S HA -0.278 4.192 4.470 0.000 0.000 0.226 30 S C 2.180 176.780 174.600 0.001 0.000 1.033 30 S CA 3.165 61.367 58.200 0.004 0.000 1.011 30 S CB -0.121 63.083 63.200 0.006 0.000 0.852 30 S HN -0.632 7.689 8.310 0.019 0.000 0.457 31 I N 1.670 122.243 120.570 0.005 0.000 2.315 31 I HA -0.295 3.877 4.170 0.002 0.000 0.248 31 I C 1.630 177.744 176.117 -0.005 0.000 1.117 31 I CA 1.711 63.013 61.300 0.003 0.000 1.404 31 I CB -1.206 36.799 38.000 0.009 0.000 1.071 31 I HN -0.576 7.544 8.210 0.010 0.097 0.419 32 L N -0.853 120.363 121.223 -0.011 0.000 1.994 32 L HA -0.350 3.974 4.340 -0.028 0.000 0.208 32 L C 2.488 179.342 176.870 -0.027 0.000 1.071 32 L CA 3.235 58.059 54.840 -0.027 0.000 0.745 32 L CB -0.873 41.161 42.059 -0.042 0.000 0.892 32 L HN 0.297 8.523 8.230 -0.007 0.000 0.431 33 T N -3.861 110.680 114.554 -0.022 0.000 2.951 33 T HA -0.214 4.262 4.350 -0.025 -0.141 0.268 33 T C 2.637 177.329 174.700 -0.012 0.000 1.073 33 T CA 2.767 64.855 62.100 -0.019 0.000 1.134 33 T CB -0.328 68.531 68.868 -0.016 0.000 0.884 33 T HN -0.060 8.169 8.240 -0.018 0.000 0.479 34 A N 1.842 124.656 122.820 -0.009 0.000 2.032 34 A HA -0.227 4.090 4.320 -0.005 0.000 0.221 34 A C 1.132 178.713 177.584 -0.006 0.000 1.165 34 A CA 2.707 54.740 52.037 -0.006 0.000 0.645 34 A CB -0.899 18.099 19.000 -0.003 0.000 0.807 34 A HN 0.239 8.384 8.150 -0.008 0.000 0.453 35 V N -3.994 115.915 119.914 -0.008 0.000 2.427 35 V HA -0.283 3.835 4.120 -0.004 0.000 0.248 35 V C 0.946 177.037 176.094 -0.006 0.000 1.051 35 V CA 1.570 63.867 62.300 -0.006 0.000 1.048 35 V CB 0.385 32.203 31.823 -0.009 0.000 0.666 35 V HN -0.570 7.610 8.190 -0.010 0.004 0.456 36 G N -3.445 105.350 108.800 -0.008 0.000 2.637 36 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.211 36 G HA3 -0.209 3.779 3.960 -0.007 -0.032 0.211 36 G C 0.099 174.993 174.900 -0.009 0.000 1.213 36 G CA 0.160 45.256 45.100 -0.007 0.000 1.207 36 G HN -0.392 7.719 8.290 -0.011 0.173 0.559 37 S N 5.551 121.249 115.700 -0.002 0.000 2.383 37 S HA -0.318 4.151 4.470 -0.001 0.000 0.229 37 S C 2.028 176.629 174.600 0.003 0.000 1.030 37 S CA 2.554 60.755 58.200 0.003 0.000 1.002 37 S CB -0.405 62.802 63.200 0.012 0.000 0.829 37 S HN 0.452 8.763 8.310 0.001 0.000 0.467 38 G N 1.471 110.274 108.800 0.004 0.000 2.469 38 G HA2 -0.375 3.743 3.960 0.003 0.000 0.219 38 G HA3 -0.375 3.867 3.960 0.054 -0.250 0.219 38 G C 1.047 175.905 174.900 -0.070 0.000 1.150 38 G CA 1.696 46.798 45.100 0.003 0.000 0.763 38 G HN 0.267 8.561 8.290 0.006 0.000 0.561 39 G N 0.727 109.487 108.800 -0.066 0.000 2.421 39 G HA2 -0.276 3.734 3.960 -0.060 0.000 0.216 39 G HA3 -0.276 3.615 3.960 -0.116 0.000 0.216 39 G C 1.083 175.916 174.900 -0.111 0.000 1.171 39 G CA 1.656 46.701 45.100 -0.091 0.000 0.775 39 G HN -0.467 7.799 8.290 -0.040 0.000 0.543 40 L N 1.453 122.633 121.223 -0.071 0.000 2.046 40 L HA -0.403 3.903 4.340 -0.056 0.000 0.208 40 L C 2.169 178.994 176.870 -0.075 0.000 1.077 40 L CA 2.959 57.764 54.840 -0.058 0.000 0.747 40 L CB -0.176 41.867 42.059 -0.026 0.000 0.896 40 L HN -0.798 7.318 8.230 -0.049 0.085 0.432 41 S N -0.442 115.220 115.700 -0.063 0.000 2.382 41 S HA -0.412 4.077 4.470 0.031 0.000 0.228 41 S C 2.257 176.679 174.600 -0.297 0.000 1.027 41 S CA 3.043 61.233 58.200 -0.016 0.000 0.991 41 S CB -0.024 63.292 63.200 0.193 0.000 0.823 41 S HN 0.058 8.345 8.310 -0.038 0.000 0.469 42 L N 2.320 123.134 121.223 -0.681 0.000 2.017 42 L HA -0.265 2.999 4.340 -1.792 0.000 0.208 42 L C 1.990 178.645 176.870 -0.357 0.000 1.073 42 L CA 3.041 57.309 54.840 -0.953 0.000 0.745 42 L CB 0.079 41.699 42.059 -0.731 0.000 0.894 42 L HN -0.771 7.155 8.230 -0.508 0.000 0.432 43 L N -2.443 118.653 121.223 -0.210 0.000 2.131 43 L HA -0.491 3.807 4.340 -0.069 0.000 0.210 43 L C 1.728 178.545 176.870 -0.089 0.000 1.092 43 L CA 2.782 57.561 54.840 -0.102 0.000 0.759 43 L CB -0.724 41.294 42.059 -0.067 0.000 0.903 43 L HN -0.070 8.032 8.230 -0.214 0.000 0.435 44 A N -3.152 119.617 122.820 -0.085 0.000 1.969 44 A HA -0.264 4.028 4.320 -0.046 0.000 0.218 44 A C 2.282 179.828 177.584 -0.065 0.000 1.169 44 A CA 2.548 54.555 52.037 -0.050 0.000 0.635 44 A CB -0.963 18.032 19.000 -0.008 0.000 0.810 44 A HN -0.082 8.011 8.150 -0.096 0.000 0.445 45 A N -0.368 122.404 122.820 -0.079 0.000 1.892 45 A HA -0.236 4.109 4.320 0.042 0.000 0.218 45 A C 0.290 177.684 177.584 -0.317 0.000 1.188 45 A CA 2.782 54.772 52.037 -0.079 0.000 0.631 45 A CB 0.045 19.092 19.000 0.079 0.000 0.822 45 A HN -0.264 7.663 8.150 -0.111 0.157 0.447 46 A N -4.699 117.811 122.820 -0.517 0.000 3.234 46 A HA 0.207 4.337 4.320 -0.317 0.000 0.247 46 A C -0.375 177.063 177.584 -0.244 0.000 0.938 46 A CA -0.824 50.915 52.037 -0.496 0.000 1.039 46 A CB -0.087 18.340 19.000 -0.955 0.000 1.197 46 A HN -0.334 7.543 8.150 -0.455 0.000 0.498 47 G N 0.510 109.222 108.800 -0.147 0.000 2.491 47 G HA2 -0.434 3.492 3.960 -0.057 0.000 0.218 47 G HA3 -0.434 3.530 3.960 -0.054 -0.037 0.218 47 G C 0.611 175.485 174.900 -0.044 0.000 1.180 47 G CA 1.928 46.986 45.100 -0.070 0.000 0.774 47 G HN -0.375 7.829 8.290 -0.144 0.000 0.562 48 R N 0.521 120.992 120.500 -0.048 0.000 2.083 48 R HA -0.251 4.079 4.340 -0.017 0.000 0.237 48 R C 2.079 178.368 176.300 -0.018 0.000 1.137 48 R CA 2.660 58.744 56.100 -0.028 0.000 0.951 48 R CB -0.357 29.925 30.300 -0.031 0.000 0.851 48 R HN 0.056 8.289 8.270 -0.062 0.000 0.434 49 E N -1.042 119.140 120.200 -0.030 0.000 2.416 49 E HA -0.048 4.304 4.350 0.004 0.000 0.189 49 E C -1.475 175.140 176.600 0.024 0.000 1.091 49 E CA -0.531 55.867 56.400 -0.005 0.000 0.889 49 E CB -0.495 29.195 29.700 -0.016 0.000 1.015 49 E HN -0.192 8.131 8.360 -0.061 0.000 0.479 50 S N -3.677 112.035 115.700 0.020 0.000 3.285 50 S HA -0.353 4.247 4.470 0.032 -0.111 0.852 50 S C 0.815 175.471 174.600 0.093 0.000 1.066 50 S CA 1.013 59.240 58.200 0.045 0.000 1.184 50 S CB -0.554 62.676 63.200 0.049 0.000 0.953 50 S HN -0.761 7.410 8.310 0.004 0.142 0.299 51 I N 4.460 125.090 120.570 0.100 0.000 2.315 51 I HA -0.528 3.854 4.170 0.354 0.000 0.251 51 I C 1.741 177.974 176.117 0.194 0.000 1.125 51 I CA 1.547 62.971 61.300 0.207 0.000 1.392 51 I CB -1.026 37.055 38.000 0.136 0.000 1.065 51 I HN 0.579 8.822 8.210 0.056 0.000 0.424 52 K N 0.420 120.886 120.400 0.109 0.000 1.978 52 K HA -0.501 3.845 4.320 0.043 0.000 0.214 52 K C 1.903 178.534 176.600 0.052 0.000 1.049 52 K CA 4.211 60.533 56.287 0.058 0.000 0.939 52 K CB -0.314 32.205 32.500 0.032 0.000 0.721 52 K HN -0.155 8.125 8.250 0.091 0.024 0.441 53 A N -2.134 120.725 122.820 0.065 0.000 1.933 53 A HA -0.238 4.094 4.320 0.020 0.000 0.218 53 A C 1.880 179.530 177.584 0.109 0.000 1.175 53 A CA 2.749 54.822 52.037 0.059 0.000 0.628 53 A CB -0.897 18.134 19.000 0.052 0.000 0.814 53 A HN -0.518 7.672 8.150 0.067 0.000 0.444 54 Y N 0.686 120.993 120.300 0.012 0.000 2.014 54 Y HA -0.410 4.153 4.550 0.022 0.000 0.270 54 Y C 1.739 177.658 175.900 0.032 0.000 1.145 54 Y CA 2.341 60.458 58.100 0.028 0.000 1.106 54 Y CB -0.474 38.012 38.460 0.044 0.000 0.968 54 Y HN -0.193 8.247 8.280 0.266 0.000 0.484 55 L N -2.585 118.522 121.223 -0.193 0.000 2.083 55 L HA -0.435 3.601 4.340 -0.508 0.000 0.209 55 L C 2.624 179.406 176.870 -0.148 0.000 1.083 55 L CA 2.830 57.504 54.840 -0.277 0.000 0.752 55 L CB -0.463 41.526 42.059 -0.118 0.000 0.899 55 L HN 0.148 8.403 8.230 0.042 0.000 0.433 56 K N -0.774 119.582 120.400 -0.074 0.000 2.020 56 K HA -0.490 3.794 4.320 -0.060 0.000 0.212 56 K C 2.331 178.894 176.600 -0.062 0.000 1.050 56 K CA 4.191 60.443 56.287 -0.058 0.000 0.929 56 K CB -0.371 32.104 32.500 -0.042 0.000 0.714 56 K HN -0.117 8.099 8.250 -0.039 0.011 0.443 57 K N -1.261 119.110 120.400 -0.050 0.000 2.031 57 K HA -0.268 4.027 4.320 -0.042 0.000 0.205 57 K C 1.967 178.518 176.600 -0.082 0.000 1.049 57 K CA 3.085 59.345 56.287 -0.045 0.000 0.939 57 K CB 0.095 32.590 32.500 -0.008 0.000 0.717 57 K HN -0.160 8.073 8.250 -0.027 0.000 0.438 58 E N -0.003 120.116 120.200 -0.135 0.000 2.058 58 E HA -0.297 3.965 4.350 -0.147 0.000 0.194 58 E C 2.537 179.013 176.600 -0.206 0.000 0.997 58 E CA 3.329 59.605 56.400 -0.207 0.000 0.801 58 E CB 0.068 29.527 29.700 -0.401 0.000 0.746 58 E HN 0.060 8.220 8.360 -0.154 0.107 0.450 59 I N -1.916 118.543 120.570 -0.184 0.000 2.617 59 I HA -0.234 3.838 4.170 -0.163 0.000 0.256 59 I C 2.004 178.065 176.117 -0.094 0.000 1.167 59 I CA 0.511 61.731 61.300 -0.134 0.000 1.469 59 I CB -1.522 36.425 38.000 -0.088 0.000 1.098 59 I HN 0.485 8.474 8.210 -0.182 0.111 0.436 60 K N 0.496 120.846 120.400 -0.083 0.000 2.211 60 K HA -0.305 3.983 4.320 -0.053 0.000 0.204 60 K C 1.788 178.352 176.600 -0.061 0.000 1.047 60 K CA 2.944 59.194 56.287 -0.062 0.000 0.935 60 K CB -0.258 32.211 32.500 -0.053 0.000 0.728 60 K HN -0.464 7.733 8.250 -0.088 0.000 0.452 61 K N -3.357 116.997 120.400 -0.076 0.000 2.168 61 K HA -0.002 4.283 4.320 -0.058 0.000 0.201 61 K C 1.012 177.560 176.600 -0.087 0.000 1.049 61 K CA 1.874 58.116 56.287 -0.074 0.000 0.974 61 K CB 0.467 32.922 32.500 -0.075 0.000 0.792 61 K HN -0.587 7.484 8.250 -0.091 0.125 0.463 62 K N -1.258 119.071 120.400 -0.119 0.000 1.973 62 K HA -0.163 4.071 4.320 -0.143 0.000 0.210 62 K C 0.390 176.933 176.600 -0.095 0.000 1.045 62 K CA 1.090 57.292 56.287 -0.141 0.000 0.937 62 K CB 1.112 33.481 32.500 -0.219 0.000 0.721 62 K HN -0.162 7.899 8.250 -0.137 0.107 0.438 63 G N -1.918 106.835 108.800 -0.078 0.000 3.445 63 G HA2 -0.231 3.704 3.960 -0.042 0.000 0.686 63 G HA3 -0.231 3.706 3.960 -0.039 0.000 0.686 63 G C 0.053 174.935 174.900 -0.030 0.000 1.113 63 G CA -0.514 44.558 45.100 -0.047 0.000 0.974 63 G HN -0.297 7.943 8.290 -0.083 0.000 0.492 64 K N 3.201 123.591 120.400 -0.016 0.000 2.127 64 K HA -0.604 3.725 4.320 0.016 0.000 0.212 64 K C 1.726 178.344 176.600 0.030 0.000 1.050 64 K CA 3.964 60.257 56.287 0.009 0.000 0.929 64 K CB -0.104 32.400 32.500 0.007 0.000 0.715 64 K HN 0.435 8.673 8.250 -0.021 0.000 0.457 65 R N -1.882 118.630 120.500 0.020 0.000 2.083 65 R HA -0.338 4.021 4.340 0.032 0.000 0.237 65 R C 2.018 178.346 176.300 0.046 0.000 1.137 65 R CA 2.864 58.981 56.100 0.029 0.000 0.951 65 R CB -0.416 29.894 30.300 0.016 0.000 0.851 65 R HN 0.037 8.312 8.270 0.008 0.000 0.434 66 A N -2.633 120.209 122.820 0.037 0.000 2.019 66 A HA -0.141 4.216 4.320 0.061 0.000 0.219 66 A C 1.851 179.514 177.584 0.133 0.000 1.164 66 A CA 2.760 54.830 52.037 0.055 0.000 0.644 66 A CB -0.812 18.190 19.000 0.003 0.000 0.805 66 A HN -0.311 7.848 8.150 0.015 0.000 0.449 67 V N 0.392 120.391 119.914 0.142 0.000 2.453 67 V HA -0.393 4.025 4.120 0.496 0.000 0.247 67 V C 1.734 177.997 176.094 0.283 0.000 1.048 67 V CA 3.836 66.317 62.300 0.303 0.000 1.049 67 V CB -0.289 31.665 31.823 0.218 0.000 0.672 67 V HN -0.729 7.362 8.190 0.083 0.149 0.457 68 I N -0.197 120.468 120.570 0.158 0.000 2.151 68 I HA -0.553 3.676 4.170 0.098 0.000 0.243 68 I C 1.812 177.996 176.117 0.110 0.000 1.080 68 I CA 2.895 64.260 61.300 0.109 0.000 1.339 68 I CB -1.667 36.375 38.000 0.070 0.000 1.039 68 I HN -0.548 7.735 8.210 0.121 0.000 0.409 69 A N -1.019 121.877 122.820 0.126 0.000 1.873 69 A HA -0.170 4.195 4.320 0.076 0.000 0.215 69 A C 0.431 178.106 177.584 0.152 0.000 1.186 69 A CA 1.933 54.039 52.037 0.114 0.000 0.616 69 A CB -0.215 18.844 19.000 0.099 0.000 0.823 69 A HN -0.790 7.350 8.150 0.129 0.088 0.442 70 W N 0.000 121.311 121.300 0.018 0.000 2.388 70 W HA 0.000 4.650 4.660 -0.017 0.000 0.303 70 W CA 0.000 57.355 57.345 0.016 0.000 1.226 70 W CB 0.000 29.480 29.460 0.034 0.000 1.126 70 W HN 0.000 8.287 8.180 0.366 0.113 0.535