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 2e62_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNGM DEEQRQKRRR IEVALIEYRE TLEEQGMKNP EEIERKVEIN DATA SEQUENCE RKRLEVDYGL S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 2.828 118.526 115.700 -0.004 0.000 2.566 2 S HA 0.054 4.522 4.470 -0.004 0.000 0.280 2 S C -0.289 174.309 174.600 -0.004 0.000 1.343 2 S CA 0.397 58.595 58.200 -0.004 0.000 1.036 2 S CB 0.671 63.868 63.200 -0.005 0.000 0.866 2 S HN 0.007 8.315 8.310 -0.004 0.000 0.526 3 S N 1.288 116.986 115.700 -0.004 0.000 2.546 3 S HA 0.088 4.556 4.470 -0.003 0.000 0.272 3 S C -0.112 174.485 174.600 -0.004 0.000 1.140 3 S CA 0.270 58.468 58.200 -0.003 0.000 0.920 3 S CB 1.681 64.879 63.200 -0.003 0.000 1.083 3 S HN -0.031 8.276 8.310 -0.004 0.000 0.476 4 G N 2.968 111.766 108.800 -0.003 0.000 2.372 4 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.297 4 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.297 4 G C -0.247 174.650 174.900 -0.004 0.000 1.005 4 G CA -0.131 44.967 45.100 -0.003 0.000 1.173 4 G HN 0.218 8.507 8.290 -0.003 0.000 0.511 5 S N -0.494 115.203 115.700 -0.005 0.000 2.525 5 S HA -0.103 4.363 4.470 -0.006 0.000 0.285 5 S C 0.433 175.029 174.600 -0.006 0.000 1.283 5 S CA 0.217 58.413 58.200 -0.006 0.000 1.072 5 S CB 0.851 64.048 63.200 -0.006 0.000 0.867 5 S HN -0.301 8.006 8.310 -0.004 0.000 0.492 6 S N 6.775 122.471 115.700 -0.007 0.000 3.170 6 S HA 0.104 4.571 4.470 -0.005 0.000 0.257 6 S C -0.963 173.632 174.600 -0.008 0.000 1.284 6 S CA -0.091 58.105 58.200 -0.007 0.000 0.973 6 S CB -0.586 62.609 63.200 -0.007 0.000 1.330 6 S HN 0.360 8.665 8.310 -0.008 0.000 0.493 7 G N 1.913 110.709 108.800 -0.007 0.000 4.002 7 G HA2 -0.001 3.955 3.960 -0.007 0.000 0.280 7 G HA3 -0.001 3.954 3.960 -0.008 0.000 0.280 7 G C -1.377 173.519 174.900 -0.005 0.000 3.418 7 G CA 0.346 45.441 45.100 -0.007 0.000 0.589 7 G HN -0.518 7.769 8.290 -0.006 0.000 0.283 8 N N -0.360 118.338 118.700 -0.004 0.000 2.454 8 N HA -0.013 4.726 4.740 -0.003 0.000 0.177 8 N C 0.699 176.208 175.510 -0.002 0.000 1.049 8 N CA 0.348 53.396 53.050 -0.003 0.000 0.887 8 N CB 1.046 39.532 38.487 -0.002 0.000 1.095 8 N HN 0.041 8.419 8.380 -0.004 0.000 0.446 9 G N -0.298 108.500 108.800 -0.002 0.000 3.340 9 G HA2 0.055 4.014 3.960 -0.001 0.000 0.176 9 G HA3 0.055 4.015 3.960 -0.001 0.000 0.176 9 G C 0.568 175.467 174.900 -0.001 0.000 1.103 9 G CA -0.306 44.794 45.100 -0.001 0.000 0.779 9 G HN -0.479 7.809 8.290 -0.003 0.000 0.673 10 M N 0.918 120.518 119.600 0.000 0.000 2.267 10 M HA -0.236 4.244 4.480 0.001 0.000 0.263 10 M C 1.440 177.739 176.300 -0.002 0.000 1.063 10 M CA 1.444 56.744 55.300 0.001 0.000 1.090 10 M CB -1.297 31.305 32.600 0.004 0.000 1.392 10 M HN 0.188 8.478 8.290 0.001 0.000 0.422 11 D N -0.673 119.725 120.400 -0.003 0.000 2.190 11 D HA -0.306 4.331 4.640 -0.005 0.000 0.200 11 D C 1.937 178.231 176.300 -0.010 0.000 0.992 11 D CA 3.903 57.900 54.000 -0.006 0.000 0.854 11 D CB -0.821 39.976 40.800 -0.005 0.000 0.936 11 D HN 0.504 8.843 8.370 -0.002 0.030 0.462 12 E N -2.296 117.898 120.200 -0.009 0.000 2.171 12 E HA -0.333 4.009 4.350 -0.013 0.000 0.197 12 E C 1.692 178.282 176.600 -0.017 0.000 0.997 12 E CA 2.508 58.901 56.400 -0.012 0.000 0.810 12 E CB -0.588 29.106 29.700 -0.009 0.000 0.738 12 E HN -0.376 7.853 8.360 -0.007 0.127 0.467 13 E N -1.599 118.592 120.200 -0.015 0.000 2.250 13 E HA -0.099 4.237 4.350 -0.024 0.000 0.192 13 E C 2.247 178.827 176.600 -0.033 0.000 0.986 13 E CA 2.092 58.480 56.400 -0.020 0.000 0.849 13 E CB 0.131 29.826 29.700 -0.008 0.000 0.797 13 E HN -0.133 8.069 8.360 -0.010 0.151 0.482 14 Q N -1.279 118.506 119.800 -0.025 0.000 2.083 14 Q HA -0.277 4.041 4.340 -0.038 0.000 0.198 14 Q C 2.326 178.296 176.000 -0.050 0.000 0.969 14 Q CA 2.776 58.560 55.803 -0.032 0.000 0.838 14 Q CB -0.582 28.148 28.738 -0.013 0.000 0.900 14 Q HN -0.732 7.409 8.270 -0.016 0.120 0.436 15 R N -2.006 118.471 120.500 -0.039 0.000 2.139 15 R HA -0.408 3.910 4.340 -0.037 0.000 0.243 15 R C 1.992 178.256 176.300 -0.060 0.000 1.145 15 R CA 3.343 59.419 56.100 -0.041 0.000 0.976 15 R CB -0.620 29.663 30.300 -0.029 0.000 0.866 15 R HN 0.226 8.479 8.270 -0.030 0.000 0.449 16 Q N -0.988 118.769 119.800 -0.072 0.000 2.049 16 Q HA -0.162 4.132 4.340 -0.077 0.000 0.198 16 Q C 2.548 178.453 176.000 -0.158 0.000 0.971 16 Q CA 2.606 58.353 55.803 -0.093 0.000 0.833 16 Q CB -0.265 28.425 28.738 -0.081 0.000 0.896 16 Q HN -0.485 7.723 8.270 -0.062 0.024 0.434 17 K N 0.605 120.877 120.400 -0.213 0.000 2.113 17 K HA -0.386 3.579 4.320 -0.592 0.000 0.208 17 K C 2.406 178.816 176.600 -0.317 0.000 1.047 17 K CA 3.289 59.328 56.287 -0.413 0.000 0.928 17 K CB -0.421 31.844 32.500 -0.392 0.000 0.716 17 K HN -0.679 7.475 8.250 -0.159 0.000 0.446 18 R N -2.661 117.742 120.500 -0.162 0.000 2.139 18 R HA -0.302 3.992 4.340 -0.077 0.000 0.243 18 R C 2.633 178.881 176.300 -0.088 0.000 1.145 18 R CA 2.375 58.418 56.100 -0.095 0.000 0.976 18 R CB -0.705 29.562 30.300 -0.055 0.000 0.866 18 R HN -0.212 7.961 8.270 -0.133 0.018 0.449 19 R N -1.115 119.324 120.500 -0.103 0.000 2.073 19 R HA -0.151 4.159 4.340 -0.049 0.000 0.229 19 R C 2.255 178.506 176.300 -0.082 0.000 1.120 19 R CA 2.082 58.137 56.100 -0.075 0.000 0.967 19 R CB -0.566 29.694 30.300 -0.067 0.000 0.862 19 R HN 0.008 8.060 8.270 -0.120 0.145 0.436 20 R N -0.842 119.569 120.500 -0.148 0.000 2.117 20 R HA -0.284 4.015 4.340 -0.069 0.000 0.243 20 R C 2.906 179.183 176.300 -0.039 0.000 1.143 20 R CA 3.297 59.320 56.100 -0.129 0.000 0.968 20 R CB -0.403 29.714 30.300 -0.304 0.000 0.863 20 R HN -0.728 7.346 8.270 -0.206 0.072 0.444 21 I N -1.549 118.994 120.570 -0.046 0.000 2.333 21 I HA -0.405 3.822 4.170 0.095 0.000 0.246 21 I C 1.479 177.612 176.117 0.028 0.000 1.106 21 I CA 3.640 64.963 61.300 0.039 0.000 1.411 21 I CB -0.396 37.634 38.000 0.050 0.000 1.082 21 I HN -0.414 7.705 8.210 -0.120 0.019 0.420 22 E N 0.588 120.791 120.200 0.005 0.000 2.012 22 E HA -0.339 4.024 4.350 0.021 0.000 0.197 22 E C 2.653 179.266 176.600 0.022 0.000 1.007 22 E CA 3.284 59.692 56.400 0.012 0.000 0.816 22 E CB -0.432 29.267 29.700 -0.001 0.000 0.762 22 E HN -0.769 7.498 8.360 -0.018 0.083 0.451 23 V N -0.910 119.012 119.914 0.013 0.000 2.324 23 V HA -0.500 3.634 4.120 0.022 0.000 0.250 23 V C 2.005 178.123 176.094 0.039 0.000 1.060 23 V CA 4.511 66.824 62.300 0.021 0.000 1.042 23 V CB -0.808 31.022 31.823 0.012 0.000 0.650 23 V HN -0.181 8.009 8.190 -0.000 0.000 0.450 24 A N -0.495 122.349 122.820 0.041 0.000 1.877 24 A HA -0.307 4.044 4.320 0.051 0.000 0.216 24 A C 2.257 179.891 177.584 0.083 0.000 1.186 24 A CA 3.173 55.240 52.037 0.050 0.000 0.620 24 A CB -0.835 18.189 19.000 0.039 0.000 0.822 24 A HN -0.668 7.494 8.150 0.032 0.007 0.443 25 L N -1.407 119.864 121.223 0.080 0.000 1.989 25 L HA -0.480 3.954 4.340 0.156 0.000 0.211 25 L C 2.416 179.362 176.870 0.127 0.000 1.071 25 L CA 3.508 58.417 54.840 0.115 0.000 0.749 25 L CB -0.124 41.983 42.059 0.080 0.000 0.890 25 L HN 0.040 8.126 8.230 0.059 0.180 0.431 26 I N -1.234 119.384 120.570 0.080 0.000 2.099 26 I HA -0.680 3.522 4.170 0.053 0.000 0.239 26 I C 1.946 178.107 176.117 0.073 0.000 1.066 26 I CA 4.698 66.034 61.300 0.062 0.000 1.324 26 I CB -0.508 37.516 38.000 0.040 0.000 1.037 26 I HN 0.022 8.270 8.210 0.064 0.000 0.401 27 E N -1.307 118.943 120.200 0.083 0.000 2.097 27 E HA -0.424 3.962 4.350 0.060 0.000 0.196 27 E C 2.635 179.317 176.600 0.137 0.000 1.000 27 E CA 3.202 59.655 56.400 0.089 0.000 0.804 27 E CB -0.514 29.236 29.700 0.083 0.000 0.740 27 E HN -0.286 8.119 8.360 0.074 0.000 0.454 28 Y N 0.700 121.007 120.300 0.012 0.000 2.114 28 Y HA -0.381 4.175 4.550 0.010 0.000 0.284 28 Y C 1.953 177.858 175.900 0.009 0.000 1.143 28 Y CA 2.467 60.573 58.100 0.011 0.000 1.135 28 Y CB -0.039 38.429 38.460 0.014 0.000 0.980 28 Y HN 0.032 8.383 8.280 0.252 0.081 0.499 29 R N -1.436 119.073 120.500 0.015 0.000 2.094 29 R HA -0.531 3.713 4.340 -0.160 0.000 0.239 29 R C 2.312 178.561 176.300 -0.085 0.000 1.137 29 R CA 4.028 60.083 56.100 -0.075 0.000 0.943 29 R CB -0.152 30.145 30.300 -0.004 0.000 0.850 29 R HN 0.259 8.609 8.270 0.132 0.000 0.433 30 E N -2.376 117.805 120.200 -0.031 0.000 2.038 30 E HA -0.294 4.038 4.350 -0.029 0.000 0.195 30 E C 2.542 179.116 176.600 -0.044 0.000 1.000 30 E CA 3.169 59.553 56.400 -0.027 0.000 0.803 30 E CB -0.492 29.207 29.700 -0.001 0.000 0.750 30 E HN -0.113 8.248 8.360 0.002 0.000 0.448 31 T N 2.744 117.275 114.554 -0.039 0.000 2.737 31 T HA -0.348 3.990 4.350 -0.019 0.000 0.269 31 T C 2.289 176.930 174.700 -0.098 0.000 1.040 31 T CA 4.519 66.595 62.100 -0.041 0.000 1.142 31 T CB -0.421 68.452 68.868 0.009 0.000 0.861 31 T HN -0.100 8.132 8.240 -0.012 0.000 0.456 32 L N 0.732 121.839 121.223 -0.194 0.000 2.027 32 L HA -0.337 3.882 4.340 -0.201 0.000 0.206 32 L C 2.148 178.945 176.870 -0.122 0.000 1.074 32 L CA 2.992 57.702 54.840 -0.218 0.000 0.745 32 L CB -0.475 41.376 42.059 -0.347 0.000 0.898 32 L HN 0.160 8.148 8.230 -0.232 0.104 0.433 33 E N -0.393 119.749 120.200 -0.098 0.000 2.085 33 E HA -0.283 4.250 4.350 -0.060 -0.219 0.194 33 E C 3.398 179.971 176.600 -0.045 0.000 0.994 33 E CA 2.896 59.259 56.400 -0.062 0.000 0.801 33 E CB -0.178 29.494 29.700 -0.047 0.000 0.743 33 E HN -0.166 8.129 8.360 -0.108 0.000 0.453 34 E N -2.302 117.873 120.200 -0.042 0.000 2.230 34 E HA -0.111 4.225 4.350 -0.023 0.000 0.192 34 E C 1.657 178.240 176.600 -0.028 0.000 0.987 34 E CA 1.623 58.007 56.400 -0.028 0.000 0.841 34 E CB -0.096 29.592 29.700 -0.020 0.000 0.783 34 E HN -0.240 8.082 8.360 -0.049 0.009 0.481 35 Q N -2.619 117.158 119.800 -0.039 0.000 2.437 35 Q HA -0.153 4.174 4.340 -0.022 0.000 0.210 35 Q C 0.559 176.541 176.000 -0.030 0.000 0.972 35 Q CA 0.957 56.740 55.803 -0.034 0.000 0.903 35 Q CB 0.621 29.330 28.738 -0.047 0.000 0.967 35 Q HN -0.257 7.753 8.270 -0.054 0.228 0.486 36 G N -3.547 105.233 108.800 -0.033 0.000 2.164 36 G HA2 -0.297 3.649 3.960 -0.022 0.000 0.154 36 G HA3 -0.297 3.650 3.960 -0.022 0.000 0.154 36 G C -0.770 174.112 174.900 -0.031 0.000 1.014 36 G CA -0.576 44.508 45.100 -0.026 0.000 0.683 36 G HN -0.712 7.491 8.290 -0.038 0.064 0.500 37 M N 1.354 120.928 119.600 -0.043 0.000 2.094 37 M HA 0.033 4.490 4.480 -0.038 0.000 0.348 37 M C -0.665 175.612 176.300 -0.038 0.000 1.267 37 M CA -0.322 54.950 55.300 -0.047 0.000 1.125 37 M CB -0.652 31.905 32.600 -0.072 0.000 1.527 37 M HN -0.267 7.993 8.290 -0.051 0.000 0.447 38 K N 3.608 123.991 120.400 -0.028 0.000 2.618 38 K HA 0.119 4.425 4.320 -0.024 0.000 0.207 38 K C -1.214 175.374 176.600 -0.019 0.000 1.058 38 K CA -0.193 56.080 56.287 -0.022 0.000 1.086 38 K CB 0.289 32.778 32.500 -0.017 0.000 0.827 38 K HN 0.452 8.686 8.250 -0.026 0.000 0.481 39 N N 0.132 118.819 118.700 -0.022 0.000 2.229 39 N HA 0.508 5.240 4.740 -0.014 0.000 0.298 39 N C -1.670 173.830 175.510 -0.018 0.000 1.114 39 N CA -3.013 50.027 53.050 -0.017 0.000 0.776 39 N CB 2.327 40.806 38.487 -0.014 0.000 1.501 39 N HN -0.607 7.687 8.380 -0.027 0.069 0.474 40 P HA -0.093 4.320 4.420 -0.012 0.000 0.215 40 P C 0.895 178.190 177.300 -0.007 0.000 1.157 40 P CA 2.109 65.203 63.100 -0.010 0.000 0.859 40 P CB 0.478 32.175 31.700 -0.006 0.000 0.786 41 E N -0.791 119.406 120.200 -0.005 0.000 2.070 41 E HA -0.332 4.019 4.350 0.002 0.000 0.197 41 E C 2.470 179.068 176.600 -0.002 0.000 1.004 41 E CA 3.723 60.122 56.400 -0.001 0.000 0.805 41 E CB -0.683 29.017 29.700 -0.001 0.000 0.744 41 E HN 0.456 8.813 8.360 -0.005 0.000 0.451 42 E N -0.585 119.609 120.200 -0.009 0.000 2.005 42 E HA -0.288 4.058 4.350 -0.007 0.000 0.198 42 E C 2.192 178.779 176.600 -0.023 0.000 1.010 42 E CA 2.874 59.265 56.400 -0.015 0.000 0.825 42 E CB -0.328 29.358 29.700 -0.024 0.000 0.769 42 E HN -0.130 8.223 8.360 -0.011 0.000 0.456 43 I N -0.553 119.994 120.570 -0.038 0.000 2.091 43 I HA -0.614 3.495 4.170 -0.101 0.000 0.239 43 I C 2.051 178.158 176.117 -0.017 0.000 1.061 43 I CA 4.515 65.781 61.300 -0.056 0.000 1.317 43 I CB -0.265 37.701 38.000 -0.057 0.000 1.031 43 I HN -0.648 7.540 8.210 -0.036 0.000 0.401 44 E N -1.565 118.635 120.200 -0.001 0.000 2.097 44 E HA -0.435 3.929 4.350 0.023 0.000 0.196 44 E C 2.575 179.194 176.600 0.032 0.000 1.000 44 E CA 3.519 59.929 56.400 0.017 0.000 0.804 44 E CB -0.612 29.095 29.700 0.012 0.000 0.740 44 E HN 0.167 8.523 8.360 -0.008 0.000 0.454 45 R N 0.007 120.522 120.500 0.026 0.000 2.088 45 R HA -0.378 3.983 4.340 0.034 0.000 0.232 45 R C 2.251 178.592 176.300 0.068 0.000 1.136 45 R CA 3.438 59.560 56.100 0.037 0.000 0.926 45 R CB -0.130 30.186 30.300 0.026 0.000 0.837 45 R HN 0.209 8.298 8.270 0.014 0.190 0.429 46 K N -0.582 119.868 120.400 0.082 0.000 1.991 46 K HA -0.353 4.074 4.320 0.178 0.000 0.212 46 K C 2.470 179.257 176.600 0.312 0.000 1.049 46 K CA 3.540 59.940 56.287 0.189 0.000 0.932 46 K CB -0.223 32.355 32.500 0.130 0.000 0.717 46 K HN -0.191 8.085 8.250 0.044 0.000 0.441 47 V N -0.795 119.269 119.914 0.249 0.000 2.252 47 V HA -0.570 3.846 4.120 0.493 0.000 0.249 47 V C 1.599 177.785 176.094 0.153 0.000 1.056 47 V CA 4.750 67.211 62.300 0.268 0.000 1.022 47 V CB -0.642 31.269 31.823 0.145 0.000 0.641 47 V HN 0.410 8.674 8.190 0.122 0.000 0.445 48 E N 0.308 120.566 120.200 0.097 0.000 2.049 48 E HA -0.396 3.986 4.350 0.054 0.000 0.198 48 E C 2.467 179.096 176.600 0.049 0.000 1.007 48 E CA 3.522 59.958 56.400 0.061 0.000 0.809 48 E CB -0.132 29.594 29.700 0.044 0.000 0.749 48 E HN -0.169 8.131 8.360 0.090 0.114 0.450 49 I N -0.997 119.605 120.570 0.054 0.000 2.208 49 I HA -0.594 3.587 4.170 0.017 0.000 0.245 49 I C 2.297 178.414 176.117 -0.001 0.000 1.097 49 I CA 4.027 65.344 61.300 0.029 0.000 1.363 49 I CB -0.447 37.575 38.000 0.037 0.000 1.051 49 I HN -0.048 8.205 8.210 0.072 0.000 0.413 50 N N -0.618 118.081 118.700 -0.003 0.000 2.080 50 N HA -0.293 4.364 4.740 -0.139 0.000 0.189 50 N C 1.693 177.176 175.510 -0.045 0.000 1.036 50 N CA 3.245 56.238 53.050 -0.096 0.000 0.846 50 N CB -0.295 38.050 38.487 -0.237 0.000 1.015 50 N HN -0.125 8.199 8.380 0.062 0.093 0.423 51 R N -0.042 120.463 120.500 0.008 0.000 2.096 51 R HA -0.451 3.909 4.340 0.032 0.000 0.240 51 R C 2.378 178.689 176.300 0.019 0.000 1.139 51 R CA 3.862 59.978 56.100 0.026 0.000 0.952 51 R CB -0.040 30.285 30.300 0.042 0.000 0.854 51 R HN 0.403 8.694 8.270 0.035 0.000 0.436 52 K N -1.811 118.594 120.400 0.009 0.000 2.025 52 K HA -0.265 4.061 4.320 0.011 0.000 0.207 52 K C 2.549 179.138 176.600 -0.018 0.000 1.049 52 K CA 3.299 59.587 56.287 0.002 0.000 0.933 52 K CB -0.299 32.203 32.500 0.002 0.000 0.714 52 K HN -0.008 8.245 8.250 0.012 0.003 0.438 53 R N -0.280 120.198 120.500 -0.038 0.000 2.080 53 R HA -0.368 3.933 4.340 -0.065 0.000 0.236 53 R C 2.515 178.752 176.300 -0.106 0.000 1.137 53 R CA 3.618 59.675 56.100 -0.071 0.000 0.943 53 R CB -0.103 30.146 30.300 -0.086 0.000 0.846 53 R HN -0.240 7.943 8.270 -0.033 0.067 0.431 54 L N -1.556 119.613 121.223 -0.091 0.000 1.989 54 L HA -0.472 3.680 4.340 -0.313 0.000 0.211 54 L C 1.969 178.821 176.870 -0.030 0.000 1.071 54 L CA 3.349 58.121 54.840 -0.112 0.000 0.749 54 L CB -0.359 41.746 42.059 0.078 0.000 0.890 54 L HN 0.327 8.518 8.230 -0.064 0.000 0.431 55 E N -0.855 119.385 120.200 0.067 0.000 2.070 55 E HA -0.428 4.039 4.350 0.195 0.000 0.197 55 E C 2.535 179.163 176.600 0.047 0.000 1.004 55 E CA 3.388 59.849 56.400 0.101 0.000 0.805 55 E CB -0.040 29.697 29.700 0.060 0.000 0.744 55 E HN -0.305 8.083 8.360 0.047 0.000 0.451 56 V N -2.138 117.767 119.914 -0.015 0.000 2.809 56 V HA -0.320 3.795 4.120 -0.008 0.000 0.256 56 V C 2.643 178.688 176.094 -0.081 0.000 1.080 56 V CA 2.906 65.186 62.300 -0.033 0.000 1.102 56 V CB -0.682 31.118 31.823 -0.038 0.000 0.705 56 V HN -0.087 8.089 8.190 -0.024 0.000 0.475 57 D N 1.211 121.501 120.400 -0.183 0.000 2.183 57 D HA -0.185 4.330 4.640 -0.208 0.000 0.203 57 D C 1.071 177.178 176.300 -0.321 0.000 0.969 57 D CA 2.667 56.477 54.000 -0.317 0.000 0.842 57 D CB 0.478 40.963 40.800 -0.524 0.000 0.957 57 D HN -0.166 7.937 8.370 -0.188 0.154 0.484 58 Y N -3.470 116.821 120.300 -0.014 0.000 2.583 58 Y HA 0.056 4.599 4.550 -0.011 0.000 0.294 58 Y C 0.632 176.527 175.900 -0.009 0.000 1.170 58 Y CA -1.326 56.768 58.100 -0.011 0.000 1.265 58 Y CB -0.540 37.913 38.460 -0.011 0.000 1.119 58 Y HN -0.292 7.899 8.280 -0.148 0.000 0.522 59 G N -0.682 108.164 108.800 0.077 0.000 2.296 59 G HA2 -0.435 3.540 3.960 0.025 0.000 0.282 59 G HA3 -0.435 3.554 3.960 0.049 0.000 0.282 59 G C -0.009 174.928 174.900 0.061 0.000 1.014 59 G CA 1.784 46.915 45.100 0.052 0.000 0.812 59 G HN -0.337 7.775 8.290 0.017 0.188 0.508 60 L N -2.740 118.532 121.223 0.082 0.000 2.354 60 L HA -0.038 4.334 4.340 0.053 0.000 0.212 60 L C 0.705 177.601 176.870 0.042 0.000 1.091 60 L CA 0.551 55.431 54.840 0.067 0.000 0.828 60 L CB 0.705 42.818 42.059 0.091 0.000 0.973 60 L HN 0.299 8.556 8.230 0.103 0.034 0.461 61 S N 0.000 115.721 115.700 0.035 0.000 2.498 61 S HA 0.000 4.482 4.470 0.020 0.000 0.327 61 S CA 0.000 58.212 58.200 0.021 0.000 1.107 61 S CB 0.000 63.212 63.200 0.019 0.000 0.593 61 S HN 0.000 8.333 8.310 0.038 0.000 0.517