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 2hm2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MGTKREAILK VLENLTPEEL KKFKMKLGTV PLREGFERIP RGALGQLDIV DATA SEQUENCE DLTDKLVASY YEDYAAELVV AVLRDMRMLE EAARLQRAA 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 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 G N 1.358 110.172 108.800 0.022 0.000 2.637 2 G HA2 -0.317 3.662 3.960 0.032 0.000 0.331 2 G HA3 -0.317 3.660 3.960 0.029 0.000 0.331 2 G C 0.173 175.087 174.900 0.023 0.000 0.110 2 G CA 1.344 46.461 45.100 0.027 0.000 1.187 2 G HN 0.061 8.365 8.290 0.023 0.000 0.548 3 T N 3.180 117.748 114.554 0.024 0.000 2.976 3 T HA 0.024 4.569 4.350 0.015 -0.186 0.257 3 T C 1.492 176.203 174.700 0.020 0.000 1.051 3 T CA 2.778 64.889 62.100 0.019 0.000 1.141 3 T CB 0.578 69.456 68.868 0.018 0.000 0.881 3 T HN 0.270 8.526 8.240 0.027 0.000 0.461 4 K N 1.045 121.462 120.400 0.029 0.000 2.076 4 K HA -0.194 4.140 4.320 0.022 0.000 0.204 4 K C 1.528 178.147 176.600 0.031 0.000 1.051 4 K CA 3.905 60.211 56.287 0.031 0.000 0.949 4 K CB -0.574 31.953 32.500 0.045 0.000 0.726 4 K HN 0.117 8.388 8.250 0.034 0.000 0.443 5 R N -1.207 119.317 120.500 0.039 0.000 2.159 5 R HA -0.313 4.054 4.340 0.045 0.000 0.237 5 R C 2.183 178.496 176.300 0.021 0.000 1.131 5 R CA 3.235 59.357 56.100 0.038 0.000 0.982 5 R CB -0.498 29.828 30.300 0.043 0.000 0.868 5 R HN 0.392 8.688 8.270 0.042 0.000 0.453 6 E N -1.009 119.201 120.200 0.016 0.000 2.051 6 E HA -0.279 4.073 4.350 0.004 0.000 0.189 6 E C 1.918 178.517 176.600 -0.002 0.000 0.979 6 E CA 3.231 59.635 56.400 0.006 0.000 0.803 6 E CB -0.291 29.413 29.700 0.007 0.000 0.761 6 E HN -0.479 7.756 8.360 0.020 0.137 0.451 7 A N 0.193 123.013 122.820 0.000 0.000 1.933 7 A HA -0.216 4.097 4.320 -0.011 0.000 0.218 7 A C 2.336 179.911 177.584 -0.016 0.000 1.175 7 A CA 2.957 54.990 52.037 -0.007 0.000 0.628 7 A CB -0.592 18.406 19.000 -0.002 0.000 0.814 7 A HN 0.115 8.095 8.150 0.007 0.173 0.444 8 I N -1.292 119.273 120.570 -0.008 0.000 2.090 8 I HA -0.583 3.573 4.170 -0.025 0.000 0.236 8 I C 1.682 177.770 176.117 -0.048 0.000 1.064 8 I CA 4.410 65.699 61.300 -0.018 0.000 1.324 8 I CB -0.008 38.001 38.000 0.014 0.000 1.044 8 I HN 0.630 8.706 8.210 0.004 0.136 0.399 9 L N -0.612 120.591 121.223 -0.033 0.000 2.079 9 L HA -0.417 3.881 4.340 -0.070 0.000 0.210 9 L C 2.549 179.386 176.870 -0.056 0.000 1.081 9 L CA 3.228 58.040 54.840 -0.047 0.000 0.752 9 L CB -0.355 41.691 42.059 -0.021 0.000 0.896 9 L HN -0.493 7.730 8.230 -0.012 0.000 0.433 10 K N -1.932 118.444 120.400 -0.041 0.000 2.211 10 K HA -0.284 4.015 4.320 -0.036 0.000 0.204 10 K C 1.319 177.886 176.600 -0.055 0.000 1.047 10 K CA 2.770 59.033 56.287 -0.039 0.000 0.935 10 K CB -0.565 31.919 32.500 -0.027 0.000 0.728 10 K HN 0.070 8.292 8.250 -0.030 0.010 0.452 11 V N -1.815 118.056 119.914 -0.072 0.000 2.575 11 V HA -0.184 3.891 4.120 -0.074 0.000 0.242 11 V C 2.001 178.007 176.094 -0.148 0.000 1.045 11 V CA 2.506 64.751 62.300 -0.092 0.000 1.065 11 V CB 0.672 32.444 31.823 -0.084 0.000 0.717 11 V HN -0.384 7.612 8.190 -0.068 0.153 0.467 12 L N 0.031 121.133 121.223 -0.201 0.000 2.191 12 L HA -0.356 3.721 4.340 -0.438 0.000 0.212 12 L C 2.600 179.345 176.870 -0.209 0.000 1.103 12 L CA 3.235 57.883 54.840 -0.320 0.000 0.769 12 L CB -0.802 41.029 42.059 -0.380 0.000 0.908 12 L HN 0.373 8.395 8.230 -0.166 0.109 0.438 13 E N -2.537 117.585 120.200 -0.131 0.000 2.274 13 E HA -0.240 4.060 4.350 -0.084 0.000 0.194 13 E C 0.789 177.344 176.600 -0.076 0.000 0.996 13 E CA 2.228 58.576 56.400 -0.087 0.000 0.840 13 E CB -0.078 29.586 29.700 -0.059 0.000 0.772 13 E HN -0.065 8.195 8.360 -0.118 0.029 0.491 14 N N -3.450 115.200 118.700 -0.083 0.000 2.412 14 N HA -0.017 4.693 4.740 -0.049 0.000 0.184 14 N C -0.408 175.062 175.510 -0.067 0.000 1.101 14 N CA 0.253 53.265 53.050 -0.064 0.000 0.881 14 N CB 0.471 38.924 38.487 -0.056 0.000 0.969 14 N HN -0.345 7.802 8.380 -0.100 0.173 0.459 15 L N 0.424 121.589 121.223 -0.098 0.000 2.433 15 L HA -0.079 4.410 4.340 -0.066 -0.188 0.275 15 L C 0.531 177.369 176.870 -0.053 0.000 1.128 15 L CA 0.023 54.810 54.840 -0.087 0.000 0.875 15 L CB -0.604 41.364 42.059 -0.151 0.000 1.171 15 L HN -0.816 7.151 8.230 -0.128 0.187 0.463 16 T N 2.601 117.137 114.554 -0.030 0.000 2.900 16 T HA 0.132 4.470 4.350 -0.019 0.000 0.307 16 T C 0.060 174.756 174.700 -0.006 0.000 1.065 16 T CA -1.868 60.222 62.100 -0.016 0.000 1.105 16 T CB -0.292 68.570 68.868 -0.009 0.000 0.979 16 T HN -0.286 8.125 8.240 -0.027 -0.187 0.544 17 P HA -0.409 4.016 4.420 0.008 0.000 0.222 17 P C 1.533 178.843 177.300 0.017 0.000 1.154 17 P CA 2.987 66.091 63.100 0.007 0.000 0.874 17 P CB 0.010 31.713 31.700 0.006 0.000 0.787 18 E N -3.423 116.786 120.200 0.015 0.000 2.107 18 E HA -0.219 4.145 4.350 0.023 0.000 0.191 18 E C 2.596 179.217 176.600 0.035 0.000 0.982 18 E CA 3.164 59.577 56.400 0.022 0.000 0.809 18 E CB -0.424 29.285 29.700 0.016 0.000 0.756 18 E HN 0.552 8.887 8.360 0.009 0.031 0.459 19 E N 0.262 120.481 120.200 0.032 0.000 2.158 19 E HA -0.206 4.183 4.350 0.065 0.000 0.191 19 E C 2.377 179.032 176.600 0.091 0.000 0.982 19 E CA 2.515 58.946 56.400 0.052 0.000 0.823 19 E CB 0.227 29.940 29.700 0.022 0.000 0.766 19 E HN 0.401 8.661 8.360 0.017 0.110 0.468 20 L N 1.139 122.395 121.223 0.055 0.000 2.017 20 L HA -0.337 4.047 4.340 0.073 0.000 0.208 20 L C 1.343 178.298 176.870 0.142 0.000 1.073 20 L CA 3.579 58.467 54.840 0.080 0.000 0.745 20 L CB -0.472 41.605 42.059 0.029 0.000 0.894 20 L HN 0.348 8.594 8.230 0.027 0.000 0.432 21 K N -1.577 118.876 120.400 0.089 0.000 2.002 21 K HA -0.384 3.982 4.320 0.076 0.000 0.209 21 K C 2.535 179.185 176.600 0.083 0.000 1.048 21 K CA 3.119 59.451 56.287 0.076 0.000 0.930 21 K CB -0.407 32.121 32.500 0.046 0.000 0.714 21 K HN -0.495 7.793 8.250 0.064 0.000 0.438 22 K N -0.909 119.541 120.400 0.084 0.000 2.057 22 K HA -0.327 4.015 4.320 0.037 0.000 0.207 22 K C 2.220 178.872 176.600 0.087 0.000 1.049 22 K CA 3.076 59.404 56.287 0.068 0.000 0.931 22 K CB -0.145 32.392 32.500 0.062 0.000 0.714 22 K HN -0.573 7.725 8.250 0.079 0.000 0.440 23 F N 1.791 121.737 119.950 -0.007 0.000 2.063 23 F HA -0.496 4.021 4.527 -0.016 0.000 0.298 23 F C 1.410 177.208 175.800 -0.004 0.000 1.109 23 F CA 3.835 61.829 58.000 -0.009 0.000 1.212 23 F CB -0.021 38.974 39.000 -0.007 0.000 0.973 23 F HN 0.506 8.775 8.300 0.272 0.194 0.480 24 K N -2.774 117.658 120.400 0.054 0.000 2.009 24 K HA -0.485 3.783 4.320 -0.087 0.000 0.210 24 K C 2.374 178.913 176.600 -0.100 0.000 1.049 24 K CA 3.402 59.668 56.287 -0.036 0.000 0.929 24 K CB -0.102 32.433 32.500 0.059 0.000 0.714 24 K HN -0.567 7.814 8.250 0.217 0.000 0.440 25 M N -2.777 116.791 119.600 -0.054 0.000 2.156 25 M HA -0.264 4.190 4.480 -0.045 0.000 0.264 25 M C 2.041 178.288 176.300 -0.088 0.000 1.067 25 M CA 3.596 58.865 55.300 -0.052 0.000 1.131 25 M CB 0.203 32.791 32.600 -0.020 0.000 1.368 25 M HN -0.711 7.571 8.290 -0.013 0.000 0.416 26 K N -0.432 119.904 120.400 -0.107 0.000 2.442 26 K HA -0.241 4.031 4.320 -0.081 0.000 0.198 26 K C 2.529 179.014 176.600 -0.193 0.000 1.044 26 K CA 2.758 58.973 56.287 -0.120 0.000 0.948 26 K CB -0.685 31.761 32.500 -0.090 0.000 0.762 26 K HN 0.808 8.879 8.250 -0.084 0.129 0.472 27 L N -2.307 118.751 121.223 -0.275 0.000 2.217 27 L HA -0.184 3.954 4.340 -0.337 0.000 0.211 27 L C 0.893 177.667 176.870 -0.161 0.000 1.107 27 L CA 1.582 56.242 54.840 -0.300 0.000 0.783 27 L CB 0.195 42.028 42.059 -0.378 0.000 0.919 27 L HN -0.575 7.309 8.230 -0.272 0.182 0.442 28 G N -4.698 104.039 108.800 -0.106 0.000 3.496 28 G HA2 0.115 4.055 3.960 -0.032 0.000 0.273 28 G HA3 0.115 4.054 3.960 -0.035 0.000 0.273 28 G C -0.917 173.956 174.900 -0.045 0.000 1.279 28 G CA 0.159 45.229 45.100 -0.051 0.000 1.041 28 G HN -0.146 7.917 8.290 -0.115 0.158 0.539 29 T N -3.653 110.863 114.554 -0.064 0.000 3.125 29 T HA 0.128 4.458 4.350 -0.033 0.000 0.252 29 T C 0.667 175.337 174.700 -0.050 0.000 0.981 29 T CA -0.668 61.403 62.100 -0.049 0.000 1.069 29 T CB 1.654 70.491 68.868 -0.052 0.000 1.091 29 T HN -0.872 7.201 8.240 -0.093 0.112 0.460 30 V N 5.742 125.612 119.914 -0.075 0.000 2.458 30 V HA -0.068 4.017 4.120 -0.060 0.000 0.287 30 V C -1.148 174.916 176.094 -0.050 0.000 1.009 30 V CA -0.921 61.335 62.300 -0.074 0.000 1.091 30 V CB -0.712 31.041 31.823 -0.117 0.000 0.960 30 V HN -0.715 7.416 8.190 -0.099 0.000 0.476 31 P HA -0.080 4.345 4.420 0.008 0.000 0.266 31 P C -1.455 175.854 177.300 0.015 0.000 1.186 31 P CA 0.419 63.519 63.100 0.001 0.000 0.767 31 P CB 0.332 32.034 31.700 0.003 0.000 0.820 32 L N 0.793 122.046 121.223 0.050 0.000 2.333 32 L HA 0.302 4.687 4.340 0.075 0.000 0.269 32 L C 0.269 177.195 176.870 0.092 0.000 1.010 32 L CA -1.705 53.190 54.840 0.093 0.000 0.818 32 L CB 1.696 43.867 42.059 0.185 0.000 1.306 32 L HN 0.189 8.451 8.230 0.054 0.000 0.430 33 R N 1.186 121.709 120.500 0.037 0.000 2.801 33 R HA -0.072 4.283 4.340 0.025 0.000 0.273 33 R C 1.411 177.851 176.300 0.234 0.000 1.080 33 R CA -0.219 55.903 56.100 0.037 0.000 1.197 33 R CB 0.569 30.729 30.300 -0.233 0.000 1.109 33 R HN 0.304 8.537 8.270 -0.062 0.000 0.535 34 E N 1.036 121.347 120.200 0.185 0.000 1.973 34 E HA -0.326 4.088 4.350 0.106 0.000 0.233 34 E C 1.508 178.216 176.600 0.180 0.000 0.960 34 E CA 2.352 58.847 56.400 0.159 0.000 0.884 34 E CB -0.498 29.272 29.700 0.118 0.000 0.817 34 E HN 0.365 8.796 8.360 0.119 0.000 0.570 35 G N -3.872 105.011 108.800 0.137 0.000 2.601 35 G HA2 -0.198 3.693 3.960 -0.114 0.000 0.214 35 G HA3 -0.198 3.597 3.960 -0.275 0.000 0.214 35 G C -0.726 173.928 174.900 -0.411 0.000 1.132 35 G CA 0.629 45.636 45.100 -0.154 0.000 0.761 35 G HN 0.037 8.434 8.290 0.178 0.000 0.550 36 F N -1.287 118.664 119.950 0.003 0.000 2.492 36 F HA 0.139 4.672 4.527 0.010 0.000 0.327 36 F C -1.763 174.078 175.800 0.068 0.000 1.079 36 F CA -0.605 57.419 58.000 0.041 0.000 0.967 36 F CB 1.723 40.769 39.000 0.077 0.000 1.169 36 F HN -0.504 7.826 8.300 0.489 0.264 0.472 37 E N -0.923 119.424 120.200 0.246 0.000 2.446 37 E HA 0.219 4.662 4.350 0.154 0.000 0.267 37 E C -1.177 175.555 176.600 0.220 0.000 0.955 37 E CA -1.586 54.915 56.400 0.169 0.000 0.842 37 E CB 3.587 33.328 29.700 0.069 0.000 1.504 37 E HN -0.144 8.357 8.360 0.236 0.000 0.438 38 R N -1.506 119.074 120.500 0.133 0.000 2.822 38 R HA -0.074 4.344 4.340 0.130 0.000 0.277 38 R C 0.068 176.446 176.300 0.131 0.000 1.102 38 R CA -0.148 56.022 56.100 0.118 0.000 1.207 38 R CB 0.576 30.908 30.300 0.054 0.000 1.139 38 R HN 0.127 8.453 8.270 0.093 0.000 0.557 39 I N 0.090 120.724 120.570 0.108 0.000 2.396 39 I HA 0.127 4.366 4.170 0.116 0.000 0.289 39 I C -1.517 174.625 176.117 0.041 0.000 1.056 39 I CA -2.714 58.641 61.300 0.091 0.000 1.365 39 I CB -0.786 37.256 38.000 0.070 0.000 1.407 39 I HN 0.310 8.564 8.210 0.074 0.000 0.509 40 P HA -0.137 4.289 4.420 0.010 0.000 0.267 40 P C 0.139 177.447 177.300 0.014 0.000 1.175 40 P CA 0.241 63.349 63.100 0.013 0.000 0.763 40 P CB 0.571 32.274 31.700 0.004 0.000 0.795 41 R N 3.762 124.268 120.500 0.010 0.000 2.088 41 R HA -0.368 3.977 4.340 0.009 0.000 0.232 41 R C 2.475 178.782 176.300 0.011 0.000 1.136 41 R CA 3.694 59.800 56.100 0.009 0.000 0.926 41 R CB -0.355 29.949 30.300 0.007 0.000 0.837 41 R HN 0.280 8.555 8.270 0.008 0.000 0.429 42 G N -3.347 105.459 108.800 0.010 0.000 2.527 42 G HA2 -0.126 3.841 3.960 0.012 0.000 0.219 42 G HA3 -0.126 3.840 3.960 0.009 0.000 0.219 42 G C -0.604 174.305 174.900 0.016 0.000 1.117 42 G CA 0.736 45.843 45.100 0.011 0.000 0.759 42 G HN 0.230 8.524 8.290 0.008 0.000 0.556 43 A N -0.855 121.975 122.820 0.018 0.000 2.218 43 A HA 0.010 4.345 4.320 0.024 0.000 0.209 43 A C 0.798 178.402 177.584 0.033 0.000 1.168 43 A CA 0.803 52.855 52.037 0.025 0.000 0.804 43 A CB 0.407 19.422 19.000 0.025 0.000 0.834 43 A HN -0.755 7.205 8.150 0.015 0.199 0.482 44 L N -1.076 120.164 121.223 0.028 0.000 2.013 44 L HA -0.165 4.199 4.340 0.039 0.000 0.204 44 L C 1.275 178.168 176.870 0.039 0.000 1.081 44 L CA 2.946 57.805 54.840 0.032 0.000 0.751 44 L CB 0.240 42.311 42.059 0.020 0.000 0.901 44 L HN 0.143 8.221 8.230 0.022 0.166 0.440 45 G N -5.388 103.430 108.800 0.030 0.000 3.424 45 G HA2 -0.075 3.906 3.960 0.035 0.000 0.263 45 G HA3 -0.075 3.900 3.960 0.024 0.000 0.263 45 G C -1.105 173.811 174.900 0.027 0.000 1.310 45 G CA 0.706 45.824 45.100 0.029 0.000 1.089 45 G HN 0.217 8.521 8.290 0.024 0.000 0.534 46 Q N -0.586 119.231 119.800 0.029 0.000 2.527 46 Q HA 0.075 4.428 4.340 0.022 0.000 0.252 46 Q C -0.452 175.566 176.000 0.030 0.000 0.827 46 Q CA 0.061 55.880 55.803 0.026 0.000 0.979 46 Q CB 1.410 30.161 28.738 0.022 0.000 1.248 46 Q HN -0.232 7.949 8.270 0.034 0.109 0.578 47 L N 1.974 123.220 121.223 0.038 0.000 2.349 47 L HA 0.054 4.416 4.340 0.037 0.000 0.275 47 L C -0.809 176.091 176.870 0.050 0.000 1.115 47 L CA -0.508 54.359 54.840 0.044 0.000 0.820 47 L CB 0.387 42.478 42.059 0.054 0.000 1.135 47 L HN -0.651 7.603 8.230 0.041 0.000 0.445 48 D N 2.410 122.835 120.400 0.041 0.000 2.411 48 D HA 0.039 4.701 4.640 0.038 0.000 0.251 48 D C 1.842 178.168 176.300 0.044 0.000 1.201 48 D CA -0.223 53.800 54.000 0.037 0.000 0.996 48 D CB 1.596 42.411 40.800 0.024 0.000 1.101 48 D HN -0.126 8.266 8.370 0.036 0.000 0.504 49 I N -1.430 119.157 120.570 0.028 0.000 2.381 49 I HA -0.516 3.677 4.170 0.038 0.000 0.255 49 I C 1.015 177.147 176.117 0.026 0.000 1.140 49 I CA 3.268 64.578 61.300 0.016 0.000 1.404 49 I CB -0.574 37.407 38.000 -0.032 0.000 1.075 49 I HN 0.254 8.474 8.210 0.018 0.000 0.433 50 V N 0.168 120.097 119.914 0.025 0.000 2.256 50 V HA -0.460 3.675 4.120 0.024 0.000 0.240 50 V C 1.525 177.644 176.094 0.042 0.000 1.036 50 V CA 4.832 67.148 62.300 0.028 0.000 1.008 50 V CB -0.705 31.131 31.823 0.020 0.000 0.648 50 V HN -0.393 7.767 8.190 0.021 0.043 0.453 51 D N -0.113 120.312 120.400 0.042 0.000 2.178 51 D HA -0.171 4.495 4.640 0.044 0.000 0.202 51 D C 2.458 178.798 176.300 0.066 0.000 0.974 51 D CA 3.313 57.341 54.000 0.047 0.000 0.841 51 D CB -0.741 40.082 40.800 0.038 0.000 0.953 51 D HN -0.127 8.264 8.370 0.036 0.000 0.478 52 L N -0.696 120.575 121.223 0.080 0.000 2.093 52 L HA -0.149 4.256 4.340 0.108 0.000 0.208 52 L C 1.296 178.254 176.870 0.147 0.000 1.085 52 L CA 3.389 58.300 54.840 0.119 0.000 0.755 52 L CB -0.321 41.826 42.059 0.148 0.000 0.904 52 L HN 0.911 9.038 8.230 0.070 0.145 0.435 53 T N 1.866 116.492 114.554 0.120 0.000 2.770 53 T HA -0.395 4.055 4.350 0.166 0.000 0.263 53 T C 1.351 176.117 174.700 0.111 0.000 1.039 53 T CA 5.847 68.020 62.100 0.121 0.000 1.142 53 T CB -0.414 68.498 68.868 0.074 0.000 0.868 53 T HN -0.570 7.512 8.240 0.091 0.213 0.435 54 D N 1.746 122.197 120.400 0.084 0.000 2.104 54 D HA -0.312 4.375 4.640 0.078 0.000 0.194 54 D C 2.103 178.450 176.300 0.078 0.000 0.994 54 D CA 3.863 57.908 54.000 0.075 0.000 0.830 54 D CB 0.209 41.042 40.800 0.055 0.000 0.959 54 D HN 0.220 8.462 8.370 0.073 0.172 0.452 55 K N -0.502 119.943 120.400 0.075 0.000 2.097 55 K HA -0.219 4.120 4.320 0.032 0.000 0.206 55 K C 2.496 179.142 176.600 0.077 0.000 1.049 55 K CA 2.362 58.684 56.287 0.057 0.000 0.933 55 K CB -0.417 32.117 32.500 0.057 0.000 0.717 55 K HN 0.235 8.408 8.250 0.077 0.124 0.442 56 L N -0.232 121.084 121.223 0.154 0.000 2.023 56 L HA -0.260 4.317 4.340 0.394 0.000 0.205 56 L C 2.437 179.464 176.870 0.261 0.000 1.073 56 L CA 3.410 58.417 54.840 0.277 0.000 0.745 56 L CB 0.239 42.456 42.059 0.262 0.000 0.900 56 L HN -0.345 7.875 8.230 0.148 0.098 0.435 57 V N -0.695 119.330 119.914 0.185 0.000 2.343 57 V HA -0.499 3.742 4.120 0.202 0.000 0.247 57 V C 2.359 178.557 176.094 0.172 0.000 1.051 57 V CA 3.997 66.402 62.300 0.176 0.000 1.036 57 V CB -0.071 31.835 31.823 0.138 0.000 0.654 57 V HN 0.801 8.963 8.190 0.163 0.126 0.451 58 A N -1.072 121.821 122.820 0.121 0.000 1.930 58 A HA -0.195 4.220 4.320 0.159 0.000 0.217 58 A C 1.128 178.759 177.584 0.078 0.000 1.175 58 A CA 3.295 55.400 52.037 0.113 0.000 0.627 58 A CB -0.454 18.585 19.000 0.065 0.000 0.815 58 A HN 0.640 8.714 8.150 0.104 0.139 0.443 59 S N -1.814 113.836 115.700 -0.085 0.000 2.395 59 S HA -0.166 4.168 4.470 -0.226 0.000 0.225 59 S C 1.240 175.421 174.600 -0.697 0.000 1.027 59 S CA 2.572 60.551 58.200 -0.368 0.000 0.965 59 S CB 1.200 64.056 63.200 -0.573 0.000 0.812 59 S HN -0.260 7.908 8.310 -0.047 0.113 0.482 60 Y N -2.058 118.097 120.300 -0.242 0.000 2.467 60 Y HA 0.058 4.202 4.550 -0.678 0.000 0.250 60 Y C -1.137 174.368 175.900 -0.658 0.000 1.155 60 Y CA 0.022 57.829 58.100 -0.489 0.000 1.249 60 Y CB 1.356 39.786 38.460 -0.050 0.000 1.146 60 Y HN -0.050 8.057 8.280 -0.100 0.113 0.524 61 Y N -4.685 115.775 120.300 0.267 0.000 2.517 61 Y HA -0.394 4.293 4.550 0.141 -0.052 0.021 61 Y C 0.281 176.295 175.900 0.189 0.000 1.713 61 Y CA -0.443 57.775 58.100 0.197 0.000 1.412 61 Y CB -1.983 36.596 38.460 0.197 0.000 2.058 61 Y HN -0.056 8.208 8.280 0.110 0.082 0.255 62 E N 1.095 121.471 120.200 0.294 0.000 2.118 62 E HA -0.461 3.986 4.350 0.160 0.000 0.195 62 E C 1.466 178.166 176.600 0.167 0.000 0.992 62 E CA 4.041 60.552 56.400 0.185 0.000 0.804 62 E CB -0.059 29.722 29.700 0.134 0.000 0.741 62 E HN 0.326 8.861 8.360 0.293 0.000 0.458 63 D N -0.931 119.597 120.400 0.213 0.000 2.091 63 D HA -0.200 4.508 4.640 0.114 0.000 0.199 63 D C 1.606 178.009 176.300 0.172 0.000 0.980 63 D CA 3.643 57.748 54.000 0.174 0.000 0.831 63 D CB -0.324 40.590 40.800 0.189 0.000 0.987 63 D HN 0.043 8.556 8.370 0.269 0.019 0.460 64 Y N 0.816 121.185 120.300 0.116 0.000 2.395 64 Y HA -0.272 4.269 4.550 -0.014 0.000 0.293 64 Y C 0.888 176.775 175.900 -0.021 0.000 1.123 64 Y CA 2.571 60.680 58.100 0.016 0.000 1.227 64 Y CB 0.068 38.510 38.460 -0.031 0.000 1.012 64 Y HN -0.620 7.920 8.280 0.433 0.000 0.552 65 A N 0.168 123.049 122.820 0.103 0.000 1.851 65 A HA -0.490 3.811 4.320 -0.031 0.000 0.216 65 A C 1.092 178.631 177.584 -0.075 0.000 1.195 65 A CA 3.482 55.537 52.037 0.030 0.000 0.622 65 A CB -1.132 17.959 19.000 0.152 0.000 0.831 65 A HN 0.616 8.784 8.150 0.225 0.116 0.444 66 A N -2.133 120.674 122.820 -0.021 0.000 1.927 66 A HA -0.484 3.830 4.320 -0.009 0.000 0.220 66 A C 2.049 179.562 177.584 -0.119 0.000 1.185 66 A CA 3.319 55.334 52.037 -0.038 0.000 0.639 66 A CB -1.025 17.970 19.000 -0.009 0.000 0.820 66 A HN -0.432 7.739 8.150 0.035 0.000 0.451 67 E N -1.781 118.286 120.200 -0.223 0.000 2.077 67 E HA -0.301 3.920 4.350 -0.215 0.000 0.193 67 E C 2.399 178.757 176.600 -0.402 0.000 0.989 67 E CA 2.673 58.872 56.400 -0.335 0.000 0.800 67 E CB -0.346 29.048 29.700 -0.510 0.000 0.746 67 E HN -0.718 7.428 8.360 -0.206 0.091 0.452 68 L N 0.712 121.624 121.223 -0.520 0.000 2.027 68 L HA -0.259 3.804 4.340 -0.463 0.000 0.206 68 L C 1.638 178.368 176.870 -0.232 0.000 1.074 68 L CA 2.867 57.438 54.840 -0.448 0.000 0.745 68 L CB -0.305 41.426 42.059 -0.547 0.000 0.898 68 L HN 0.291 7.975 8.230 -0.570 0.204 0.433 69 V N -0.828 119.015 119.914 -0.118 0.000 2.287 69 V HA -0.562 3.650 4.120 0.153 0.000 0.248 69 V C 2.116 178.236 176.094 0.044 0.000 1.053 69 V CA 4.683 67.022 62.300 0.065 0.000 1.027 69 V CB -0.877 31.020 31.823 0.123 0.000 0.646 69 V HN 0.657 8.630 8.190 -0.137 0.134 0.447 70 V N 0.610 120.505 119.914 -0.031 0.000 2.219 70 V HA -0.677 3.438 4.120 -0.008 0.000 0.248 70 V C 1.702 177.775 176.094 -0.035 0.000 1.053 70 V CA 4.987 67.268 62.300 -0.032 0.000 1.009 70 V CB -0.369 31.417 31.823 -0.062 0.000 0.636 70 V HN 0.449 8.482 8.190 -0.064 0.118 0.445 71 A N -2.425 120.348 122.820 -0.079 0.000 1.986 71 A HA -0.326 3.959 4.320 -0.058 0.000 0.220 71 A C 2.117 179.671 177.584 -0.049 0.000 1.171 71 A CA 3.233 55.226 52.037 -0.074 0.000 0.640 71 A CB -0.911 18.022 19.000 -0.112 0.000 0.811 71 A HN -0.508 7.570 8.150 -0.120 0.000 0.451 72 V N -0.936 118.956 119.914 -0.037 0.000 2.270 72 V HA -0.571 3.520 4.120 -0.049 0.000 0.245 72 V C 1.900 178.030 176.094 0.060 0.000 1.043 72 V CA 3.995 66.289 62.300 -0.010 0.000 1.014 72 V CB 0.020 31.821 31.823 -0.037 0.000 0.645 72 V HN -0.883 7.154 8.190 -0.046 0.126 0.447 73 L N -1.836 119.449 121.223 0.102 0.000 2.042 73 L HA -0.476 3.927 4.340 0.105 0.000 0.210 73 L C 2.431 179.320 176.870 0.031 0.000 1.076 73 L CA 3.134 58.020 54.840 0.077 0.000 0.749 73 L CB -0.885 41.202 42.059 0.047 0.000 0.893 73 L HN -0.479 7.821 8.230 0.117 0.000 0.432 74 R N -2.995 117.512 120.500 0.011 0.000 2.117 74 R HA -0.426 3.947 4.340 -0.003 -0.036 0.243 74 R C 2.449 178.748 176.300 -0.002 0.000 1.143 74 R CA 3.558 59.657 56.100 -0.003 0.000 0.968 74 R CB -0.468 29.822 30.300 -0.016 0.000 0.863 74 R HN -0.087 8.185 8.270 0.008 0.003 0.444 75 D N -1.409 118.990 120.400 -0.002 0.000 2.178 75 D HA -0.186 4.448 4.640 -0.009 0.000 0.202 75 D C 0.373 176.677 176.300 0.006 0.000 0.974 75 D CA 2.656 56.654 54.000 -0.004 0.000 0.841 75 D CB 0.073 40.865 40.800 -0.013 0.000 0.953 75 D HN -0.464 7.788 8.370 -0.002 0.117 0.478 76 M N -2.049 117.562 119.600 0.020 0.000 2.686 76 M HA -0.057 4.435 4.480 0.020 0.000 0.216 76 M C -0.514 175.794 176.300 0.014 0.000 1.221 76 M CA 0.206 55.520 55.300 0.024 0.000 0.992 76 M CB -0.568 32.060 32.600 0.045 0.000 1.739 76 M HN -0.709 7.456 8.290 0.028 0.142 0.461 77 R N -4.572 115.932 120.500 0.007 0.000 3.651 77 R HA -0.416 3.923 4.340 -0.001 0.000 0.292 77 R C -1.060 175.240 176.300 0.001 0.000 1.161 77 R CA 1.391 57.492 56.100 0.002 0.000 0.787 77 R CB -3.248 27.053 30.300 0.002 0.000 1.249 77 R HN -0.304 7.838 8.270 0.005 0.131 0.476 78 M N -1.319 118.283 119.600 0.002 0.000 2.854 78 M HA 0.302 4.923 4.480 -0.004 -0.144 0.203 78 M C -0.277 176.020 176.300 -0.004 0.000 1.069 78 M CA -1.567 53.732 55.300 -0.001 0.000 0.803 78 M CB -1.203 31.397 32.600 0.000 0.000 1.380 78 M HN -0.435 7.839 8.290 0.005 0.019 0.494 79 L N 1.154 122.373 121.223 -0.006 0.000 2.044 79 L HA -0.409 3.925 4.340 -0.010 0.000 0.205 79 L C 1.794 178.658 176.870 -0.010 0.000 1.075 79 L CA 3.832 58.667 54.840 -0.009 0.000 0.747 79 L CB -0.003 42.051 42.059 -0.009 0.000 0.903 79 L HN -0.082 8.145 8.230 -0.006 0.000 0.435 80 E N -1.571 118.623 120.200 -0.010 0.000 2.077 80 E HA -0.400 3.944 4.350 -0.010 0.000 0.193 80 E C 2.030 178.623 176.600 -0.012 0.000 0.989 80 E CA 3.505 59.898 56.400 -0.010 0.000 0.800 80 E CB -0.933 28.761 29.700 -0.010 0.000 0.746 80 E HN 0.227 8.582 8.360 -0.009 0.000 0.452 81 E N -0.679 119.513 120.200 -0.013 0.000 2.023 81 E HA -0.275 4.065 4.350 -0.018 0.000 0.196 81 E C 2.221 178.811 176.600 -0.018 0.000 1.003 81 E CA 2.641 59.030 56.400 -0.017 0.000 0.809 81 E CB -0.835 28.853 29.700 -0.020 0.000 0.755 81 E HN 0.149 8.502 8.360 -0.012 0.000 0.449 82 A N -1.333 121.478 122.820 -0.015 0.000 2.032 82 A HA -0.283 4.027 4.320 -0.016 0.000 0.221 82 A C 1.756 179.329 177.584 -0.018 0.000 1.165 82 A CA 2.658 54.686 52.037 -0.015 0.000 0.645 82 A CB -1.081 17.912 19.000 -0.013 0.000 0.807 82 A HN -0.464 7.679 8.150 -0.012 0.000 0.453 83 A N -2.343 120.468 122.820 -0.016 0.000 1.933 83 A HA -0.260 4.050 4.320 -0.016 0.000 0.218 83 A C 2.098 179.674 177.584 -0.014 0.000 1.175 83 A CA 2.814 54.842 52.037 -0.015 0.000 0.628 83 A CB -0.733 18.259 19.000 -0.013 0.000 0.814 83 A HN -0.447 7.547 8.150 -0.015 0.147 0.444 84 R N -2.759 117.732 120.500 -0.014 0.000 2.152 84 R HA -0.252 4.081 4.340 -0.011 0.000 0.232 84 R C 2.462 178.754 176.300 -0.013 0.000 1.117 84 R CA 2.147 58.239 56.100 -0.013 0.000 0.981 84 R CB -0.558 29.733 30.300 -0.015 0.000 0.870 84 R HN -0.098 8.039 8.270 -0.015 0.124 0.451 85 L N -0.265 120.949 121.223 -0.016 0.000 2.056 85 L HA -0.196 4.136 4.340 -0.013 0.000 0.207 85 L C 1.901 178.763 176.870 -0.013 0.000 1.078 85 L CA 2.686 57.517 54.840 -0.015 0.000 0.749 85 L CB -0.302 41.747 42.059 -0.018 0.000 0.901 85 L HN -0.834 7.234 8.230 -0.017 0.151 0.433 86 Q N -1.280 118.510 119.800 -0.016 0.000 2.368 86 Q HA -0.273 4.057 4.340 -0.018 0.000 0.210 86 Q C 1.511 177.506 176.000 -0.009 0.000 0.982 86 Q CA 2.595 58.389 55.803 -0.015 0.000 0.884 86 Q CB -0.128 28.600 28.738 -0.018 0.000 0.933 86 Q HN -0.299 7.885 8.270 -0.018 0.076 0.460 87 R N -2.852 117.644 120.500 -0.007 0.000 2.310 87 R HA -0.034 4.304 4.340 -0.003 0.000 0.202 87 R C 0.352 176.651 176.300 -0.001 0.000 0.933 87 R CA 0.010 56.108 56.100 -0.004 0.000 1.054 87 R CB 0.291 30.588 30.300 -0.005 0.000 0.985 87 R HN -0.733 7.348 8.270 -0.009 0.184 0.489 88 A N 0.448 123.267 122.820 -0.001 0.000 2.711 88 A HA -0.117 4.205 4.320 0.003 0.000 0.242 88 A C -1.860 175.729 177.584 0.008 0.000 1.607 88 A CA -0.210 51.829 52.037 0.003 0.000 1.370 88 A CB -1.697 17.305 19.000 0.004 0.000 0.934 88 A HN 0.116 8.053 8.150 -0.004 0.210 0.628 89 A N 0.000 122.825 122.820 0.008 0.000 2.254 89 A HA 0.000 4.329 4.320 0.014 0.000 0.244 89 A CA 0.000 52.044 52.037 0.011 0.000 0.836 89 A CB 0.000 19.007 19.000 0.012 0.000 0.831 89 A HN 0.000 8.032 8.150 0.005 0.121 0.486