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 1hyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRQEELAAA RAALHDLMTG KRVATVQKDG RRVEFTATSV SDLKKYIAEL DATA SEQUENCE EVQTGMTQ 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 T N -0.320 114.234 114.554 0.001 0.000 3.305 2 T HA 0.297 4.646 4.350 -0.001 0.000 0.348 2 T C -0.134 174.566 174.700 -0.000 0.000 1.394 2 T CA -0.351 61.749 62.100 -0.001 0.000 1.549 2 T CB -0.714 68.152 68.868 -0.003 0.000 0.962 2 T HN -0.222 8.019 8.240 0.002 0.000 0.609 3 R N 3.785 124.286 120.500 0.002 0.000 2.250 3 R HA 0.223 4.564 4.340 0.002 0.000 0.194 3 R C 0.847 177.148 176.300 0.002 0.000 0.927 3 R CA 1.486 57.588 56.100 0.004 0.000 1.052 3 R CB 0.524 30.830 30.300 0.010 0.000 1.055 3 R HN 0.260 8.533 8.270 0.004 0.000 0.537 4 Q N -1.509 118.292 119.800 0.001 0.000 2.364 4 Q HA -0.257 4.081 4.340 -0.004 0.000 0.207 4 Q C 1.385 177.373 176.000 -0.021 0.000 0.970 4 Q CA 2.871 58.670 55.803 -0.006 0.000 0.888 4 Q CB -0.650 28.088 28.738 -0.001 0.000 0.951 4 Q HN 0.376 8.648 8.270 0.003 0.000 0.469 5 E N -0.952 119.238 120.200 -0.017 0.000 2.107 5 E HA -0.362 3.971 4.350 -0.028 0.000 0.191 5 E C 1.581 178.167 176.600 -0.025 0.000 0.982 5 E CA 3.152 59.539 56.400 -0.022 0.000 0.809 5 E CB -0.236 29.454 29.700 -0.017 0.000 0.756 5 E HN 0.257 8.558 8.360 -0.011 0.053 0.459 6 E N -1.560 118.629 120.200 -0.018 0.000 2.049 6 E HA -0.323 4.019 4.350 -0.015 0.000 0.198 6 E C 2.708 179.294 176.600 -0.024 0.000 1.007 6 E CA 2.847 59.238 56.400 -0.016 0.000 0.809 6 E CB -0.443 29.253 29.700 -0.007 0.000 0.749 6 E HN -0.637 7.715 8.360 -0.013 0.000 0.450 7 L N -5.600 115.604 121.223 -0.031 0.000 2.217 7 L HA 0.023 4.340 4.340 -0.039 0.000 0.211 7 L C 1.837 178.660 176.870 -0.079 0.000 1.107 7 L CA 2.711 57.519 54.840 -0.052 0.000 0.783 7 L CB -0.745 41.278 42.059 -0.060 0.000 0.919 7 L HN -0.635 7.579 8.230 -0.026 0.000 0.442 8 A N -0.354 122.422 122.820 -0.073 0.000 2.024 8 A HA -0.370 3.888 4.320 -0.103 0.000 0.220 8 A C 1.745 179.292 177.584 -0.061 0.000 1.164 8 A CA 2.809 54.800 52.037 -0.076 0.000 0.643 8 A CB -1.078 17.887 19.000 -0.059 0.000 0.806 8 A HN -0.011 7.989 8.150 -0.056 0.116 0.451 9 A N -2.035 120.757 122.820 -0.046 0.000 1.930 9 A HA -0.320 3.977 4.320 -0.038 0.000 0.217 9 A C 1.527 179.090 177.584 -0.035 0.000 1.175 9 A CA 2.734 54.749 52.037 -0.036 0.000 0.627 9 A CB -0.637 18.348 19.000 -0.026 0.000 0.815 9 A HN -0.105 7.858 8.150 -0.042 0.161 0.443 10 A N -1.265 121.531 122.820 -0.039 0.000 1.940 10 A HA -0.335 3.974 4.320 -0.019 0.000 0.219 10 A C 1.735 179.289 177.584 -0.049 0.000 1.176 10 A CA 2.889 54.904 52.037 -0.036 0.000 0.631 10 A CB -0.756 18.220 19.000 -0.040 0.000 0.814 10 A HN -0.450 7.560 8.150 -0.042 0.115 0.446 11 R N -0.233 120.221 120.500 -0.077 0.000 2.103 11 R HA -0.405 3.874 4.340 -0.102 0.000 0.242 11 R C 1.449 177.736 176.300 -0.022 0.000 1.142 11 R CA 2.640 58.694 56.100 -0.077 0.000 0.960 11 R CB -1.553 28.691 30.300 -0.094 0.000 0.858 11 R HN 0.595 8.589 8.270 -0.086 0.224 0.439 12 A N -1.651 121.151 122.820 -0.028 0.000 1.892 12 A HA -0.358 3.938 4.320 -0.040 0.000 0.218 12 A C 1.890 179.486 177.584 0.018 0.000 1.188 12 A CA 3.168 55.192 52.037 -0.021 0.000 0.631 12 A CB -1.182 17.796 19.000 -0.036 0.000 0.822 12 A HN 0.564 8.583 8.150 -0.042 0.105 0.447 13 A N -1.580 121.247 122.820 0.011 0.000 1.898 13 A HA -0.304 4.034 4.320 0.031 0.000 0.216 13 A C 2.010 179.617 177.584 0.038 0.000 1.181 13 A CA 2.464 54.516 52.037 0.025 0.000 0.620 13 A CB -0.593 18.417 19.000 0.015 0.000 0.819 13 A HN -0.717 7.335 8.150 -0.005 0.096 0.442 14 L N -0.779 120.456 121.223 0.021 0.000 1.989 14 L HA -0.403 3.946 4.340 0.015 0.000 0.211 14 L C 2.019 178.910 176.870 0.035 0.000 1.071 14 L CA 3.006 57.852 54.840 0.009 0.000 0.749 14 L CB -1.861 40.168 42.059 -0.050 0.000 0.890 14 L HN 0.501 8.540 8.230 0.001 0.191 0.431 15 H N -1.297 117.747 119.070 -0.042 0.000 2.422 15 H HA -0.373 4.164 4.556 -0.032 0.000 0.298 15 H C 2.494 177.811 175.328 -0.018 0.000 1.098 15 H CA 3.590 59.619 56.048 -0.032 0.000 1.315 15 H CB 0.048 29.790 29.762 -0.034 0.000 1.382 15 H HN 0.695 8.939 8.280 0.132 0.115 0.523 16 D N -0.082 120.433 120.400 0.191 0.000 2.149 16 D HA -0.162 4.579 4.640 0.168 0.000 0.201 16 D C 2.454 178.774 176.300 0.034 0.000 0.972 16 D CA 2.160 56.233 54.000 0.122 0.000 0.835 16 D CB 0.077 40.932 40.800 0.092 0.000 0.966 16 D HN -0.626 7.723 8.370 0.169 0.122 0.476 17 L N 1.019 122.256 121.223 0.023 0.000 2.081 17 L HA -0.395 4.035 4.340 0.021 -0.077 0.212 17 L C 2.033 178.896 176.870 -0.010 0.000 1.080 17 L CA 2.706 57.554 54.840 0.014 0.000 0.754 17 L CB -0.029 42.046 42.059 0.027 0.000 0.893 17 L HN 0.366 8.384 8.230 0.035 0.234 0.433 18 M N -3.512 116.056 119.600 -0.053 0.000 2.337 18 M HA -0.291 4.156 4.480 -0.055 0.000 0.261 18 M C 1.029 177.294 176.300 -0.058 0.000 1.067 18 M CA 2.629 57.880 55.300 -0.082 0.000 1.074 18 M CB -0.091 32.397 32.600 -0.187 0.000 1.395 18 M HN -0.492 7.744 8.290 -0.068 0.013 0.431 19 T N -3.903 110.630 114.554 -0.036 0.000 3.601 19 T HA 0.203 4.544 4.350 -0.015 0.000 0.242 19 T C 0.404 175.107 174.700 0.005 0.000 0.958 19 T CA 0.977 63.068 62.100 -0.015 0.000 1.120 19 T CB 0.831 69.691 68.868 -0.015 0.000 1.154 19 T HN 0.426 8.447 8.240 -0.029 0.201 0.375 20 G N 3.991 112.802 108.800 0.018 0.000 2.556 20 G HA2 -0.048 3.923 3.960 0.019 0.000 0.215 20 G HA3 -0.048 4.076 3.960 0.032 -0.145 0.215 20 G C -0.045 174.868 174.900 0.021 0.000 1.258 20 G CA 0.864 45.978 45.100 0.023 0.000 0.811 20 G HN -0.048 8.350 8.290 0.025 -0.093 0.557 21 K N -0.003 120.413 120.400 0.026 0.000 2.351 21 K HA -0.177 4.157 4.320 0.023 0.000 0.255 21 K C -0.232 176.381 176.600 0.022 0.000 1.108 21 K CA 1.369 57.671 56.287 0.025 0.000 0.813 21 K CB 0.583 33.102 32.500 0.031 0.000 1.073 21 K HN -0.053 8.103 8.250 0.034 0.115 0.511 22 R N -4.928 115.589 120.500 0.027 0.000 2.707 22 R HA 0.003 4.358 4.340 0.025 0.000 0.101 22 R C -2.350 173.974 176.300 0.039 0.000 0.851 22 R CA 1.038 57.154 56.100 0.027 0.000 2.367 22 R CB 1.983 32.295 30.300 0.020 0.000 1.548 22 R HN 0.199 8.488 8.270 0.031 0.000 0.505 23 V N -2.807 117.133 119.914 0.043 0.000 2.737 23 V HA 0.440 4.787 4.120 0.078 -0.180 0.298 23 V C -2.397 173.734 176.094 0.061 0.000 1.163 23 V CA -0.824 61.510 62.300 0.057 0.000 0.925 23 V CB 3.530 35.377 31.823 0.038 0.000 1.037 23 V HN -0.574 7.638 8.190 0.037 0.000 0.433 24 A N 7.057 129.933 122.820 0.092 0.000 2.330 24 A HA 0.635 4.989 4.320 0.056 0.000 0.327 24 A C -2.288 175.360 177.584 0.105 0.000 1.155 24 A CA -1.901 50.185 52.037 0.082 0.000 0.803 24 A CB 2.986 22.027 19.000 0.067 0.000 1.208 24 A HN 0.845 8.967 8.150 0.131 0.106 0.477 25 T N 4.066 118.664 114.554 0.073 0.000 3.170 25 T HA 0.804 5.466 4.350 0.110 -0.245 0.315 25 T C -0.479 174.255 174.700 0.056 0.000 0.967 25 T CA -0.760 61.385 62.100 0.076 0.000 1.024 25 T CB 0.984 69.884 68.868 0.053 0.000 1.018 25 T HN 0.266 8.538 8.240 0.053 0.000 0.449 26 V N 2.074 122.026 119.914 0.063 0.000 3.141 26 V HA 0.644 4.785 4.120 0.034 0.000 0.312 26 V C -1.593 174.531 176.094 0.051 0.000 1.157 26 V CA -2.465 59.861 62.300 0.043 0.000 1.041 26 V CB 2.953 34.791 31.823 0.025 0.000 1.071 26 V HN 0.918 9.042 8.190 0.089 0.119 0.441 27 Q N 0.377 120.200 119.800 0.038 0.000 2.330 27 Q HA 0.365 4.735 4.340 0.050 0.000 0.269 27 Q C -0.349 175.673 176.000 0.036 0.000 1.022 27 Q CA -0.613 55.213 55.803 0.039 0.000 0.796 27 Q CB 2.229 30.985 28.738 0.030 0.000 1.271 27 Q HN 0.334 8.621 8.270 0.029 0.000 0.450 28 K N 3.266 123.693 120.400 0.045 0.000 2.279 28 K HA 0.303 4.641 4.320 0.031 0.000 0.238 28 K C 0.138 176.761 176.600 0.037 0.000 1.084 28 K CA -1.735 54.577 56.287 0.041 0.000 0.885 28 K CB 1.442 33.976 32.500 0.057 0.000 1.319 28 K HN 0.168 8.450 8.250 0.055 0.000 0.494 29 D N 0.074 120.494 120.400 0.034 0.000 3.179 29 D HA 0.061 4.716 4.640 0.026 0.000 0.267 29 D C -0.283 176.036 176.300 0.031 0.000 1.348 29 D CA -0.316 53.701 54.000 0.028 0.000 0.897 29 D CB -1.508 39.305 40.800 0.022 0.000 1.062 29 D HN 0.121 8.511 8.370 0.034 0.000 0.494 30 G N -0.817 108.006 108.800 0.038 0.000 4.040 30 G HA2 -0.189 3.787 3.960 0.028 0.000 0.192 30 G HA3 -0.189 3.793 3.960 0.038 0.000 0.192 30 G C -1.036 173.891 174.900 0.045 0.000 0.963 30 G CA 0.666 45.788 45.100 0.037 0.000 0.886 30 G HN -0.238 8.004 8.290 0.043 0.074 0.333 31 R N -0.183 120.359 120.500 0.070 0.000 2.930 31 R HA 0.389 4.767 4.340 0.063 0.000 0.257 31 R C -1.878 174.493 176.300 0.119 0.000 1.107 31 R CA -1.863 54.292 56.100 0.091 0.000 0.999 31 R CB 2.454 32.824 30.300 0.117 0.000 1.209 31 R HN -0.082 8.234 8.270 0.078 0.000 0.486 32 R N -1.345 119.240 120.500 0.142 0.000 2.599 32 R HA 0.152 4.567 4.340 0.125 0.000 0.295 32 R C -1.063 175.386 176.300 0.249 0.000 0.963 32 R CA -0.944 55.246 56.100 0.150 0.000 0.883 32 R CB 1.905 32.267 30.300 0.104 0.000 1.171 32 R HN 0.102 8.452 8.270 0.133 0.000 0.450 33 V N 3.982 124.032 119.914 0.227 0.000 2.304 33 V HA 0.232 4.659 4.120 0.511 0.000 0.278 33 V C -1.283 174.993 176.094 0.304 0.000 1.018 33 V CA -0.640 61.847 62.300 0.312 0.000 0.814 33 V CB -0.279 31.608 31.823 0.107 0.000 1.021 33 V HN 0.094 8.377 8.190 0.156 0.000 0.440 34 E N 6.283 126.717 120.200 0.391 0.000 2.235 34 E HA 0.777 5.466 4.350 0.195 -0.222 0.252 34 E C -1.436 175.238 176.600 0.125 0.000 0.886 34 E CA -1.095 55.429 56.400 0.206 0.000 0.767 34 E CB 1.980 31.708 29.700 0.046 0.000 1.205 34 E HN 0.244 8.888 8.360 0.474 0.000 0.421 35 F N 3.129 123.096 119.950 0.028 0.000 2.643 35 F HA 0.250 4.795 4.527 0.030 0.000 0.314 35 F C -1.507 174.302 175.800 0.015 0.000 1.096 35 F CA -0.761 57.255 58.000 0.026 0.000 0.953 35 F CB 4.652 43.671 39.000 0.031 0.000 1.345 35 F HN 1.054 9.421 8.300 0.319 0.125 0.468 36 T N -2.333 112.318 114.554 0.162 0.000 2.572 36 T HA 0.610 5.153 4.350 0.091 -0.139 0.244 36 T C -0.885 173.879 174.700 0.108 0.000 0.860 36 T CA -2.082 60.076 62.100 0.096 0.000 1.125 36 T CB 3.089 71.977 68.868 0.032 0.000 1.491 36 T HN 0.360 8.696 8.240 0.159 0.000 0.532 37 A N 0.662 123.520 122.820 0.062 0.000 2.797 37 A HA 0.370 4.724 4.320 0.056 0.000 0.287 37 A C -0.536 177.076 177.584 0.047 0.000 1.369 37 A CA 0.303 52.369 52.037 0.050 0.000 0.968 37 A CB -0.111 18.905 19.000 0.027 0.000 1.069 37 A HN 0.403 8.580 8.150 0.044 0.000 0.571 38 T N -6.917 107.678 114.554 0.068 0.000 3.115 38 T HA 0.115 4.489 4.350 0.041 0.000 0.256 38 T C 1.130 175.884 174.700 0.091 0.000 0.970 38 T CA 0.544 62.678 62.100 0.057 0.000 1.010 38 T CB 1.134 70.021 68.868 0.033 0.000 1.151 38 T HN -0.418 7.782 8.240 0.097 0.098 0.479 39 S N 2.309 118.110 115.700 0.168 0.000 2.523 39 S HA 0.257 4.831 4.470 0.175 0.000 0.217 39 S C 1.049 175.826 174.600 0.293 0.000 0.996 39 S CA 0.326 58.685 58.200 0.264 0.000 0.921 39 S CB 0.764 64.186 63.200 0.371 0.000 0.829 39 S HN -0.233 8.185 8.310 0.181 0.000 0.495 40 V N 3.689 123.746 119.914 0.239 0.000 2.527 40 V HA -0.371 3.762 4.120 0.023 0.000 0.255 40 V C 0.956 177.044 176.094 -0.010 0.000 1.081 40 V CA 3.173 65.523 62.300 0.085 0.000 1.092 40 V CB -0.633 31.228 31.823 0.062 0.000 0.673 40 V HN -0.203 8.125 8.190 0.231 0.000 0.470 41 S N -1.434 114.279 115.700 0.023 0.000 2.345 41 S HA -0.243 4.211 4.470 -0.027 0.000 0.220 41 S C 2.207 176.806 174.600 -0.002 0.000 1.031 41 S CA 3.937 62.136 58.200 -0.002 0.000 0.996 41 S CB -1.035 62.171 63.200 0.009 0.000 0.882 41 S HN 0.080 8.380 8.310 0.058 0.045 0.445 42 D N 3.384 123.805 120.400 0.036 0.000 2.178 42 D HA -0.177 4.484 4.640 0.035 0.000 0.201 42 D C 2.414 178.712 176.300 -0.003 0.000 0.980 42 D CA 2.615 56.643 54.000 0.046 0.000 0.842 42 D CB -0.160 40.703 40.800 0.106 0.000 0.948 42 D HN -0.584 7.827 8.370 0.068 0.000 0.472 43 L N 0.020 121.171 121.223 -0.121 0.000 2.027 43 L HA -0.315 3.824 4.340 -0.335 0.000 0.206 43 L C 1.483 178.194 176.870 -0.264 0.000 1.074 43 L CA 3.069 57.656 54.840 -0.421 0.000 0.745 43 L CB -0.159 41.232 42.059 -1.114 0.000 0.898 43 L HN 0.608 8.602 8.230 -0.053 0.204 0.433 44 K N -0.596 119.697 120.400 -0.177 0.000 2.160 44 K HA -0.426 3.799 4.320 -0.158 0.000 0.206 44 K C 2.274 178.826 176.600 -0.080 0.000 1.047 44 K CA 3.563 59.777 56.287 -0.122 0.000 0.930 44 K CB -0.567 31.892 32.500 -0.068 0.000 0.720 44 K HN 0.553 8.509 8.250 -0.148 0.205 0.450 45 K N -0.341 120.035 120.400 -0.040 0.000 2.001 45 K HA -0.275 4.043 4.320 -0.002 0.000 0.208 45 K C 1.965 178.589 176.600 0.039 0.000 1.048 45 K CA 2.370 58.659 56.287 0.003 0.000 0.932 45 K CB -0.739 31.774 32.500 0.023 0.000 0.715 45 K HN -0.684 7.425 8.250 -0.040 0.116 0.437 46 Y N 0.363 120.604 120.300 -0.098 0.000 2.097 46 Y HA -0.316 4.199 4.550 -0.059 0.000 0.282 46 Y C 2.250 178.093 175.900 -0.095 0.000 1.152 46 Y CA 1.451 59.494 58.100 -0.095 0.000 1.136 46 Y CB -0.390 37.992 38.460 -0.129 0.000 0.975 46 Y HN -0.698 7.571 8.280 0.092 0.067 0.498 47 I N -0.619 119.675 120.570 -0.460 0.000 2.361 47 I HA -0.532 3.212 4.170 -0.711 0.000 0.251 47 I C 0.448 176.436 176.117 -0.214 0.000 1.133 47 I CA 1.806 62.810 61.300 -0.494 0.000 1.413 47 I CB -0.191 37.551 38.000 -0.429 0.000 1.073 47 I HN 0.880 8.741 8.210 -0.371 0.127 0.424 48 A N -0.201 122.548 122.820 -0.119 0.000 1.902 48 A HA -0.389 3.896 4.320 -0.058 0.000 0.217 48 A C 1.688 179.253 177.584 -0.031 0.000 1.181 48 A CA 3.497 55.501 52.037 -0.055 0.000 0.623 48 A CB -1.374 17.611 19.000 -0.025 0.000 0.818 48 A HN 0.411 8.260 8.150 -0.115 0.231 0.443 49 E N -0.313 119.887 120.200 -0.001 0.000 2.051 49 E HA -0.321 4.042 4.350 0.022 0.000 0.192 49 E C 2.257 178.866 176.600 0.014 0.000 0.991 49 E CA 2.902 59.321 56.400 0.031 0.000 0.799 49 E CB 0.127 29.883 29.700 0.093 0.000 0.748 49 E HN -0.305 7.954 8.360 0.008 0.106 0.449 50 L N -0.056 121.157 121.223 -0.017 0.000 1.990 50 L HA -0.403 3.939 4.340 0.004 0.000 0.213 50 L C 2.299 179.141 176.870 -0.047 0.000 1.072 50 L CA 3.024 57.836 54.840 -0.047 0.000 0.755 50 L CB -0.968 40.989 42.059 -0.170 0.000 0.889 50 L HN -0.089 8.050 8.230 -0.041 0.067 0.432 51 E N -1.367 118.793 120.200 -0.066 0.000 2.055 51 E HA -0.466 3.852 4.350 -0.054 0.000 0.209 51 E C 3.047 179.629 176.600 -0.029 0.000 1.036 51 E CA 3.062 59.431 56.400 -0.050 0.000 0.849 51 E CB -0.458 29.212 29.700 -0.051 0.000 0.767 51 E HN 0.540 8.660 8.360 -0.090 0.186 0.461 52 V N -1.685 118.217 119.914 -0.021 0.000 2.660 52 V HA -0.280 3.832 4.120 -0.013 0.000 0.257 52 V C 1.751 177.841 176.094 -0.006 0.000 1.088 52 V CA 2.650 64.944 62.300 -0.011 0.000 1.106 52 V CB -0.618 31.203 31.823 -0.004 0.000 0.686 52 V HN -0.197 7.979 8.190 -0.023 0.000 0.481 53 Q N -3.864 115.933 119.800 -0.005 0.000 2.331 53 Q HA -0.068 4.275 4.340 0.004 0.000 0.203 53 Q C 0.716 176.714 176.000 -0.004 0.000 0.944 53 Q CA 0.273 56.077 55.803 0.001 0.000 0.892 53 Q CB 0.178 28.923 28.738 0.011 0.000 0.983 53 Q HN -0.039 8.032 8.270 -0.009 0.194 0.482 54 T N -3.677 110.870 114.554 -0.012 0.000 2.854 54 T HA -0.269 4.073 4.350 -0.013 0.000 0.336 54 T C 1.351 176.046 174.700 -0.009 0.000 1.095 54 T CA 1.656 63.748 62.100 -0.014 0.000 1.118 54 T CB -0.079 68.777 68.868 -0.021 0.000 1.025 54 T HN -0.069 7.983 8.240 -0.017 0.177 0.549 55 G N 2.123 110.918 108.800 -0.009 0.000 2.416 55 G HA2 -0.487 3.470 3.960 -0.006 0.000 0.301 55 G HA3 -0.487 3.469 3.960 -0.008 0.000 0.301 55 G C 0.644 175.542 174.900 -0.004 0.000 0.985 55 G CA 1.338 46.434 45.100 -0.007 0.000 0.934 55 G HN 0.355 8.639 8.290 -0.010 0.000 0.513 56 M N -0.979 118.620 119.600 -0.002 0.000 2.255 56 M HA -0.316 4.164 4.480 -0.000 0.000 0.259 56 M C 0.589 176.889 176.300 0.000 0.000 1.071 56 M CA 2.502 57.802 55.300 0.000 0.000 1.074 56 M CB 0.058 32.660 32.600 0.003 0.000 1.384 56 M HN -0.248 8.019 8.290 -0.002 0.021 0.415 57 T N -1.651 112.902 114.554 -0.000 0.000 3.275 57 T HA 0.208 4.558 4.350 -0.000 0.000 0.265 57 T C -1.443 173.256 174.700 -0.002 0.000 0.978 57 T CA -0.104 61.996 62.100 -0.000 0.000 0.923 57 T CB -0.671 68.197 68.868 0.000 0.000 1.126 57 T HN -0.141 8.054 8.240 -0.001 0.044 0.538 58 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 58 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 58 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 58 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 58 Q HN 0.000 8.136 8.270 -0.003 0.132 0.481