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 1zw0_1_H DATA FIRST_RESID 1 DATA SEQUENCE MTQLEEQLHN VETVRSITMQ LEMALTKLKK DMMRGGDAKQ YQVWQRESKA DATA SEQUENCE LESAIAIIHY VAGDLK 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 T N 1.468 116.005 114.554 -0.028 0.000 2.720 2 T HA -0.141 4.209 4.350 0.000 0.000 0.268 2 T C 1.734 176.412 174.700 -0.037 0.000 1.037 2 T CA 1.575 63.660 62.100 -0.026 0.000 1.144 2 T CB -0.108 68.754 68.868 -0.009 0.000 0.864 2 T HN 0.280 8.520 8.240 -0.000 0.000 0.444 3 Q N 0.264 120.046 119.800 -0.031 0.000 2.123 3 Q HA 0.069 4.409 4.340 0.000 0.000 0.199 3 Q C 2.378 178.349 176.000 -0.049 0.000 0.966 3 Q CA 0.973 56.757 55.803 -0.032 0.000 0.845 3 Q CB -0.266 28.459 28.738 -0.022 0.000 0.907 3 Q HN 0.512 8.782 8.270 -0.000 0.000 0.439 4 L N 0.480 121.668 121.223 -0.058 0.000 2.109 4 L HA -0.129 4.211 4.340 0.000 0.000 0.207 4 L C 2.310 179.104 176.870 -0.126 0.000 1.086 4 L CA 0.734 55.530 54.840 -0.073 0.000 0.760 4 L CB -0.273 41.750 42.059 -0.061 0.000 0.910 4 L HN 0.094 8.324 8.230 -0.000 0.000 0.437 5 E N 0.170 120.270 120.200 -0.166 0.000 2.110 5 E HA -0.279 4.071 4.350 0.000 0.000 0.193 5 E C 1.923 178.291 176.600 -0.386 0.000 0.988 5 E CA 1.162 57.352 56.400 -0.350 0.000 0.804 5 E CB -0.036 29.482 29.700 -0.303 0.000 0.745 5 E HN 0.524 8.884 8.360 -0.000 0.000 0.458 6 E N 1.065 121.171 120.200 -0.157 0.000 2.058 6 E HA -0.264 4.086 4.350 0.000 0.000 0.194 6 E C 2.207 178.782 176.600 -0.042 0.000 0.997 6 E CA 1.395 57.764 56.400 -0.052 0.000 0.801 6 E CB -0.016 29.676 29.700 -0.014 0.000 0.746 6 E HN 0.207 8.567 8.360 -0.000 0.000 0.450 7 Q N 0.140 119.905 119.800 -0.058 0.000 2.061 7 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 7 Q C 2.425 178.402 176.000 -0.037 0.000 0.984 7 Q CA 1.579 57.360 55.803 -0.037 0.000 0.846 7 Q CB -0.169 28.546 28.738 -0.038 0.000 0.902 7 Q HN 0.350 8.620 8.270 -0.000 0.000 0.421 8 L N 0.267 121.435 121.223 -0.091 0.000 1.989 8 L HA -0.232 4.108 4.340 0.000 0.000 0.211 8 L C 1.950 178.835 176.870 0.024 0.000 1.071 8 L CA 2.217 57.012 54.840 -0.075 0.000 0.749 8 L CB -0.665 41.297 42.059 -0.163 0.000 0.890 8 L HN 0.346 8.576 8.230 -0.000 0.000 0.431 9 H N -1.109 117.958 119.070 -0.006 0.000 2.389 9 H HA -0.105 4.451 4.556 0.000 0.000 0.299 9 H C 1.923 177.248 175.328 -0.005 0.000 1.081 9 H CA 0.854 56.899 56.048 -0.005 0.000 1.345 9 H CB 0.021 29.781 29.762 -0.004 0.000 1.393 9 H HN 0.424 8.704 8.280 -0.000 0.000 0.520 10 N N 0.557 119.324 118.700 0.112 0.000 2.061 10 N HA -0.148 4.592 4.740 0.000 0.000 0.193 10 N C 2.033 177.566 175.510 0.038 0.000 1.030 10 N CA 1.106 54.189 53.050 0.055 0.000 0.856 10 N CB -0.614 37.893 38.487 0.033 0.000 1.023 10 N HN 0.149 8.529 8.380 -0.000 0.000 0.424 11 V N 1.451 121.384 119.914 0.031 0.000 2.358 11 V HA -0.170 3.950 4.120 0.000 0.000 0.246 11 V C 2.101 178.209 176.094 0.022 0.000 1.047 11 V CA 1.474 63.785 62.300 0.018 0.000 1.035 11 V CB -0.527 31.299 31.823 0.005 0.000 0.658 11 V HN 0.310 8.500 8.190 -0.000 0.000 0.452 12 E N 0.050 120.276 120.200 0.043 0.000 2.085 12 E HA -0.207 4.143 4.350 0.000 0.000 0.194 12 E C 2.308 178.923 176.600 0.024 0.000 0.994 12 E CA 1.888 58.311 56.400 0.040 0.000 0.801 12 E CB -0.307 29.436 29.700 0.071 0.000 0.743 12 E HN 0.587 8.947 8.360 -0.000 0.000 0.453 13 T N 0.760 115.332 114.554 0.029 0.000 2.684 13 T HA -0.155 4.195 4.350 0.000 0.000 0.267 13 T C 2.089 176.797 174.700 0.013 0.000 1.036 13 T CA 1.249 63.358 62.100 0.016 0.000 1.148 13 T CB -0.296 68.583 68.868 0.019 0.000 0.863 13 T HN -0.020 8.220 8.240 -0.000 0.000 0.436 14 V N 1.447 121.370 119.914 0.014 0.000 2.287 14 V HA -0.220 3.900 4.120 0.000 0.000 0.248 14 V C 2.670 178.768 176.094 0.007 0.000 1.053 14 V CA 1.738 64.044 62.300 0.010 0.000 1.027 14 V CB -0.569 31.260 31.823 0.009 0.000 0.646 14 V HN 0.393 8.583 8.190 -0.000 0.000 0.447 15 R N -0.400 120.101 120.500 0.002 0.000 2.091 15 R HA -0.169 4.171 4.340 0.000 0.000 0.238 15 R C 2.688 178.990 176.300 0.004 0.000 1.136 15 R CA 1.713 57.811 56.100 -0.004 0.000 0.959 15 R CB -0.611 29.682 30.300 -0.012 0.000 0.856 15 R HN 0.477 8.747 8.270 -0.000 0.000 0.437 16 S N 0.705 116.409 115.700 0.006 0.000 2.368 16 S HA -0.094 4.376 4.470 0.000 0.000 0.225 16 S C 1.934 176.542 174.600 0.012 0.000 1.030 16 S CA 1.075 59.280 58.200 0.008 0.000 0.999 16 S CB -0.106 63.096 63.200 0.003 0.000 0.844 16 S HN 0.197 8.507 8.310 -0.000 0.000 0.459 17 I N 1.518 122.095 120.570 0.012 0.000 2.315 17 I HA -0.156 4.014 4.170 0.000 0.000 0.248 17 I C 2.781 178.911 176.117 0.021 0.000 1.117 17 I CA 1.609 62.917 61.300 0.015 0.000 1.404 17 I CB -0.847 37.160 38.000 0.013 0.000 1.071 17 I HN 0.480 8.690 8.210 -0.000 0.000 0.419 18 T N -0.946 113.621 114.554 0.022 0.000 2.788 18 T HA -0.185 4.165 4.350 0.000 0.000 0.268 18 T C 1.874 176.602 174.700 0.046 0.000 1.044 18 T CA 1.103 63.223 62.100 0.032 0.000 1.139 18 T CB -0.348 68.537 68.868 0.027 0.000 0.867 18 T HN 0.215 8.455 8.240 -0.000 0.000 0.454 19 M N 0.968 120.593 119.600 0.042 0.000 2.086 19 M HA -0.112 4.368 4.480 0.000 0.000 0.261 19 M C 2.765 179.092 176.300 0.044 0.000 1.067 19 M CA 1.868 57.201 55.300 0.056 0.000 1.116 19 M CB -0.497 32.130 32.600 0.045 0.000 1.348 19 M HN 0.392 8.682 8.290 -0.000 0.000 0.407 20 Q N 0.103 119.922 119.800 0.031 0.000 2.096 20 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 20 Q C 2.014 178.031 176.000 0.027 0.000 0.982 20 Q CA 1.310 57.128 55.803 0.025 0.000 0.850 20 Q CB -0.404 28.345 28.738 0.018 0.000 0.901 20 Q HN 0.349 8.619 8.270 -0.000 0.000 0.422 21 L N 1.364 122.606 121.223 0.030 0.000 2.046 21 L HA -0.187 4.153 4.340 0.000 0.000 0.208 21 L C 1.854 178.745 176.870 0.036 0.000 1.077 21 L CA 1.845 56.704 54.840 0.031 0.000 0.747 21 L CB -0.344 41.734 42.059 0.032 0.000 0.896 21 L HN 0.157 8.387 8.230 -0.000 0.000 0.432 22 E N -0.921 119.307 120.200 0.047 0.000 2.085 22 E HA -0.282 4.068 4.350 0.000 0.000 0.194 22 E C 2.158 178.776 176.600 0.030 0.000 0.994 22 E CA 1.866 58.294 56.400 0.047 0.000 0.801 22 E CB -0.287 29.456 29.700 0.072 0.000 0.743 22 E HN 0.556 8.916 8.360 -0.000 0.000 0.453 23 M N 0.273 119.891 119.600 0.029 0.000 2.132 23 M HA -0.125 4.355 4.480 0.000 0.000 0.263 23 M C 2.479 178.789 176.300 0.017 0.000 1.065 23 M CA 1.419 56.730 55.300 0.019 0.000 1.122 23 M CB -0.155 32.456 32.600 0.019 0.000 1.365 23 M HN 0.133 8.423 8.290 -0.000 0.000 0.411 24 A N 0.397 123.229 122.820 0.019 0.000 1.897 24 A HA -0.075 4.245 4.320 0.000 0.000 0.215 24 A C 2.092 179.688 177.584 0.021 0.000 1.181 24 A CA 1.207 53.256 52.037 0.019 0.000 0.620 24 A CB -0.866 18.146 19.000 0.020 0.000 0.821 24 A HN 0.414 8.564 8.150 -0.000 0.000 0.443 25 L N -0.588 120.649 121.223 0.023 0.000 2.042 25 L HA -0.186 4.154 4.340 0.000 0.000 0.210 25 L C 2.804 179.687 176.870 0.021 0.000 1.076 25 L CA 1.826 56.681 54.840 0.025 0.000 0.749 25 L CB -0.821 41.254 42.059 0.027 0.000 0.893 25 L HN 0.344 8.574 8.230 -0.000 0.000 0.432 26 T N -0.794 113.770 114.554 0.015 0.000 2.720 26 T HA -0.255 4.095 4.350 0.000 0.000 0.268 26 T C 1.937 176.642 174.700 0.009 0.000 1.037 26 T CA 1.483 63.588 62.100 0.009 0.000 1.144 26 T CB -0.104 68.765 68.868 0.002 0.000 0.864 26 T HN 0.244 8.484 8.240 -0.000 0.000 0.444 27 K N 0.331 120.736 120.400 0.010 0.000 2.057 27 K HA -0.061 4.259 4.320 0.000 0.000 0.206 27 K C 2.272 178.878 176.600 0.010 0.000 1.050 27 K CA 0.930 57.221 56.287 0.007 0.000 0.935 27 K CB -0.288 32.217 32.500 0.008 0.000 0.715 27 K HN 0.155 8.405 8.250 -0.000 0.000 0.439 28 L N 2.087 123.321 121.223 0.019 0.000 1.989 28 L HA -0.195 4.145 4.340 0.000 0.000 0.211 28 L C 2.260 179.150 176.870 0.033 0.000 1.071 28 L CA 1.960 56.818 54.840 0.030 0.000 0.749 28 L CB -0.611 41.472 42.059 0.040 0.000 0.890 28 L HN 0.119 8.349 8.230 -0.000 0.000 0.431 29 K N -0.416 120.003 120.400 0.032 0.000 2.147 29 K HA -0.263 4.057 4.320 0.000 0.000 0.205 29 K C 2.294 178.901 176.600 0.011 0.000 1.049 29 K CA 1.679 57.986 56.287 0.034 0.000 0.936 29 K CB -0.160 32.357 32.500 0.029 0.000 0.722 29 K HN 0.378 8.628 8.250 -0.000 0.000 0.446 30 K N 0.653 121.053 120.400 0.000 0.000 2.057 30 K HA -0.169 4.151 4.320 0.000 0.000 0.207 30 K C 1.319 177.898 176.600 -0.035 0.000 1.049 30 K CA 1.985 58.264 56.287 -0.014 0.000 0.931 30 K CB -0.035 32.458 32.500 -0.012 0.000 0.714 30 K HN 0.158 8.408 8.250 -0.000 0.000 0.440 31 D N 0.561 120.940 120.400 -0.034 0.000 2.228 31 D HA -0.195 4.445 4.640 0.000 0.000 0.203 31 D C 1.598 177.816 176.300 -0.136 0.000 0.988 31 D CA 1.407 55.368 54.000 -0.064 0.000 0.864 31 D CB -0.051 40.728 40.800 -0.036 0.000 0.928 31 D HN 0.409 8.779 8.370 -0.000 0.000 0.469 32 M N -0.750 118.782 119.600 -0.112 0.000 2.561 32 M HA 0.144 4.624 4.480 0.000 0.000 0.238 32 M C 1.984 178.178 176.300 -0.176 0.000 1.131 32 M CA 0.073 55.250 55.300 -0.206 0.000 1.046 32 M CB 0.207 32.818 32.600 0.018 0.000 1.532 32 M HN -0.078 8.212 8.290 -0.000 0.000 0.497 33 M N 0.084 119.624 119.600 -0.100 0.000 2.159 33 M HA -0.134 4.346 4.480 0.000 0.000 0.263 33 M C 1.492 177.765 176.300 -0.045 0.000 1.063 33 M CA 1.479 56.751 55.300 -0.047 0.000 1.110 33 M CB -0.155 32.429 32.600 -0.026 0.000 1.374 33 M HN 0.187 8.477 8.290 -0.000 0.000 0.411 34 R N 0.337 120.771 120.500 -0.110 0.000 2.334 34 R HA 0.242 4.582 4.340 0.000 0.000 0.220 34 R C 0.915 177.124 176.300 -0.152 0.000 0.917 34 R CA 0.580 56.626 56.100 -0.091 0.000 1.073 34 R CB -0.474 29.766 30.300 -0.099 0.000 1.056 34 R HN 0.502 8.772 8.270 -0.000 0.000 0.506 35 G N -0.123 108.482 108.800 -0.325 0.000 2.569 35 G HA2 -0.292 3.668 3.960 0.000 0.000 0.259 35 G HA3 -0.292 3.668 3.960 0.000 0.000 0.259 35 G C 0.284 174.650 174.900 -0.890 0.000 1.263 35 G CA -0.165 44.506 45.100 -0.715 0.000 0.928 35 G HN 0.506 8.796 8.290 -0.000 0.000 0.572 36 G N -1.214 107.229 108.800 -0.595 0.000 3.382 36 G HA2 0.508 4.468 3.960 0.000 0.000 0.183 36 G HA3 0.508 4.468 3.960 0.000 0.000 0.183 36 G C -0.514 174.457 174.900 0.118 0.000 1.246 36 G CA 0.988 46.028 45.100 -0.101 0.000 0.828 36 G HN 1.129 9.419 8.290 -0.000 0.000 0.728 37 D N 1.162 121.712 120.400 0.250 0.000 2.493 37 D HA 0.343 4.983 4.640 0.000 0.000 0.240 37 D C 1.584 177.996 176.300 0.186 0.000 1.142 37 D CA 0.587 54.693 54.000 0.175 0.000 0.872 37 D CB 1.411 42.312 40.800 0.167 0.000 1.173 37 D HN 0.430 8.800 8.370 -0.000 0.000 0.467 38 A N 5.137 128.022 122.820 0.108 0.000 1.978 38 A HA -0.229 4.091 4.320 0.000 0.000 0.220 38 A C 1.985 179.652 177.584 0.139 0.000 1.170 38 A CA 1.950 54.040 52.037 0.090 0.000 0.636 38 A CB -0.539 18.474 19.000 0.021 0.000 0.810 38 A HN 0.791 8.941 8.150 -0.000 0.000 0.448 39 K N -1.330 119.142 120.400 0.120 0.000 2.148 39 K HA -0.118 4.202 4.320 0.000 0.000 0.204 39 K C 1.020 177.704 176.600 0.140 0.000 1.050 39 K CA 1.298 57.651 56.287 0.108 0.000 0.942 39 K CB -0.133 32.411 32.500 0.073 0.000 0.724 39 K HN 0.329 8.579 8.250 -0.000 0.000 0.446 40 Q N 0.043 119.952 119.800 0.182 0.000 2.280 40 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 40 Q C 1.052 177.239 176.000 0.313 0.000 0.903 40 Q CA 0.057 55.962 55.803 0.170 0.000 0.948 40 Q CB -0.186 28.622 28.738 0.116 0.000 1.058 40 Q HN 0.405 8.675 8.270 -0.000 0.000 0.493 41 Y N 2.483 122.908 120.300 0.208 0.000 2.102 41 Y HA -0.402 4.148 4.550 -0.000 0.000 0.280 41 Y C 2.484 178.492 175.900 0.181 0.000 1.178 41 Y CA 2.918 61.145 58.100 0.212 0.000 1.146 41 Y CB -0.440 38.086 38.460 0.110 0.000 0.968 41 Y HN 0.310 8.591 8.280 -0.000 0.000 0.504 42 Q N -0.380 119.419 119.800 -0.001 0.000 2.119 42 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 42 Q C 2.472 178.414 176.000 -0.097 0.000 0.972 42 Q CA 2.218 57.941 55.803 -0.134 0.000 0.847 42 Q CB -1.443 27.272 28.738 -0.038 0.000 0.903 42 Q HN 0.475 8.745 8.270 -0.000 0.000 0.433 43 V N -1.045 118.833 119.914 -0.060 0.000 2.295 43 V HA -0.277 3.843 4.120 0.000 0.000 0.246 43 V C 2.146 178.172 176.094 -0.113 0.000 1.049 43 V CA 1.693 63.920 62.300 -0.122 0.000 1.024 43 V CB -0.926 30.779 31.823 -0.197 0.000 0.648 43 V HN 0.826 9.016 8.190 -0.000 0.000 0.447 44 W N 0.257 121.517 121.300 -0.067 0.000 2.338 44 W HA -0.200 4.460 4.660 0.000 0.000 0.304 44 W C 2.752 179.207 176.519 -0.107 0.000 1.212 44 W CA 1.502 58.811 57.345 -0.060 0.000 1.264 44 W CB -0.356 29.095 29.460 -0.015 0.000 1.142 44 W HN 0.244 8.424 8.180 -0.000 0.000 0.512 45 Q N -0.156 119.661 119.800 0.028 0.000 2.084 45 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 45 Q C 2.282 178.257 176.000 -0.041 0.000 0.978 45 Q CA 1.057 56.806 55.803 -0.089 0.000 0.844 45 Q CB -0.353 28.214 28.738 -0.284 0.000 0.898 45 Q HN 0.151 8.421 8.270 -0.000 0.000 0.426 46 R N 1.052 121.523 120.500 -0.049 0.000 2.081 46 R HA -0.102 4.238 4.340 0.000 0.000 0.235 46 R C 1.896 178.184 176.300 -0.020 0.000 1.131 46 R CA 1.260 57.335 56.100 -0.041 0.000 0.960 46 R CB -0.329 29.938 30.300 -0.055 0.000 0.856 46 R HN 0.468 8.738 8.270 -0.000 0.000 0.436 47 E N 0.059 120.255 120.200 -0.008 0.000 2.072 47 E HA -0.070 4.280 4.350 0.000 0.000 0.191 47 E C 2.040 178.669 176.600 0.048 0.000 0.985 47 E CA 1.132 57.537 56.400 0.009 0.000 0.801 47 E CB 0.023 29.719 29.700 -0.006 0.000 0.750 47 E HN 0.163 8.523 8.360 -0.000 0.000 0.452 48 S N 0.886 116.634 115.700 0.080 0.000 2.368 48 S HA -0.175 4.295 4.470 0.000 0.000 0.225 48 S C 1.884 176.503 174.600 0.031 0.000 1.030 48 S CA 1.334 59.576 58.200 0.071 0.000 0.999 48 S CB -0.103 63.139 63.200 0.071 0.000 0.844 48 S HN 0.040 8.350 8.310 -0.000 0.000 0.459 49 K N 2.161 122.569 120.400 0.013 0.000 2.057 49 K HA 0.149 4.469 4.320 0.000 0.000 0.206 49 K C 1.986 178.587 176.600 0.001 0.000 1.050 49 K CA 1.326 57.613 56.287 0.001 0.000 0.935 49 K CB -0.788 31.705 32.500 -0.011 0.000 0.715 49 K HN 0.205 8.455 8.250 -0.000 0.000 0.439 50 A N 0.855 123.675 122.820 -0.000 0.000 1.883 50 A HA -0.143 4.177 4.320 0.000 0.000 0.217 50 A C 2.245 179.833 177.584 0.006 0.000 1.186 50 A CA 1.751 53.787 52.037 -0.002 0.000 0.624 50 A CB -0.755 18.241 19.000 -0.007 0.000 0.822 50 A HN 0.327 8.477 8.150 -0.000 0.000 0.444 51 L N -1.066 120.167 121.223 0.016 0.000 2.056 51 L HA -0.190 4.150 4.340 0.000 0.000 0.207 51 L C 2.691 179.572 176.870 0.018 0.000 1.078 51 L CA 1.762 56.615 54.840 0.022 0.000 0.749 51 L CB -0.604 41.475 42.059 0.035 0.000 0.901 51 L HN 0.629 8.859 8.230 -0.000 0.000 0.433 52 E N 0.098 120.307 120.200 0.015 0.000 2.097 52 E HA -0.249 4.101 4.350 0.000 0.000 0.196 52 E C 2.173 178.777 176.600 0.006 0.000 1.000 52 E CA 1.828 58.233 56.400 0.008 0.000 0.804 52 E CB 0.102 29.805 29.700 0.004 0.000 0.740 52 E HN 0.355 8.715 8.360 -0.000 0.000 0.454 53 S N 0.021 115.723 115.700 0.004 0.000 2.383 53 S HA -0.099 4.371 4.470 0.000 0.000 0.227 53 S C 1.965 176.570 174.600 0.009 0.000 1.026 53 S CA 0.854 59.054 58.200 -0.000 0.000 0.981 53 S CB -0.166 63.029 63.200 -0.008 0.000 0.818 53 S HN 0.497 8.807 8.310 -0.000 0.000 0.472 54 A N 1.540 124.369 122.820 0.014 0.000 1.902 54 A HA -0.048 4.272 4.320 0.000 0.000 0.217 54 A C 2.029 179.636 177.584 0.039 0.000 1.181 54 A CA 1.149 53.200 52.037 0.023 0.000 0.623 54 A CB -0.728 18.285 19.000 0.021 0.000 0.818 54 A HN 0.486 8.636 8.150 -0.000 0.000 0.443 55 I N -0.216 120.375 120.570 0.036 0.000 2.163 55 I HA -0.325 3.845 4.170 0.000 0.000 0.243 55 I C 2.959 179.121 176.117 0.075 0.000 1.085 55 I CA 1.234 62.562 61.300 0.047 0.000 1.347 55 I CB -0.344 37.669 38.000 0.021 0.000 1.044 55 I HN 0.370 8.580 8.210 -0.000 0.000 0.408 56 A N 0.945 123.798 122.820 0.056 0.000 1.898 56 A HA -0.135 4.185 4.320 0.000 0.000 0.216 56 A C 2.253 179.919 177.584 0.136 0.000 1.181 56 A CA 1.189 53.276 52.037 0.084 0.000 0.620 56 A CB -0.534 18.487 19.000 0.035 0.000 0.819 56 A HN 0.280 8.430 8.150 -0.000 0.000 0.442 57 I N 0.202 120.819 120.570 0.078 0.000 2.163 57 I HA -0.249 3.921 4.170 0.000 0.000 0.243 57 I C 2.443 178.650 176.117 0.150 0.000 1.085 57 I CA 1.363 62.712 61.300 0.081 0.000 1.347 57 I CB -1.250 36.766 38.000 0.026 0.000 1.044 57 I HN 0.308 8.518 8.210 -0.000 0.000 0.408 58 I N -0.042 120.602 120.570 0.123 0.000 2.163 58 I HA -0.368 3.802 4.170 0.000 0.000 0.243 58 I C 2.690 178.892 176.117 0.141 0.000 1.085 58 I CA 1.605 62.975 61.300 0.115 0.000 1.347 58 I CB -0.621 37.433 38.000 0.090 0.000 1.044 58 I HN 0.252 8.462 8.210 -0.000 0.000 0.408 59 H N -0.232 118.885 119.070 0.078 0.000 2.387 59 H HA -0.291 4.265 4.556 -0.000 0.000 0.299 59 H C 2.060 177.445 175.328 0.094 0.000 1.099 59 H CA 2.077 58.168 56.048 0.072 0.000 1.315 59 H CB -0.196 29.606 29.762 0.067 0.000 1.380 59 H HN 0.413 8.693 8.280 -0.000 0.000 0.513 60 Y N -0.226 120.104 120.300 0.050 0.000 2.163 60 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 60 Y C 2.382 178.260 175.900 -0.038 0.000 1.136 60 Y CA 1.641 59.744 58.100 0.004 0.000 1.147 60 Y CB -0.475 38.008 38.460 0.039 0.000 0.987 60 Y HN 0.083 8.363 8.280 -0.000 0.000 0.509 61 V N 0.522 120.524 119.914 0.146 0.000 2.343 61 V HA -0.319 3.801 4.120 0.000 0.000 0.247 61 V C 2.652 178.704 176.094 -0.071 0.000 1.051 61 V CA 1.816 64.136 62.300 0.034 0.000 1.036 61 V CB -1.605 30.272 31.823 0.089 0.000 0.654 61 V HN 0.559 8.749 8.190 -0.000 0.000 0.451 62 A N 0.591 123.366 122.820 -0.075 0.000 1.972 62 A HA -0.067 4.253 4.320 0.000 0.000 0.219 62 A C 2.394 179.876 177.584 -0.170 0.000 1.169 62 A CA 1.765 53.739 52.037 -0.106 0.000 0.635 62 A CB -1.092 17.847 19.000 -0.101 0.000 0.810 62 A HN 0.537 8.687 8.150 -0.000 0.000 0.446 63 G N -0.343 108.304 108.800 -0.255 0.000 2.432 63 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 63 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 63 G C 1.022 175.790 174.900 -0.220 0.000 1.135 63 G CA 1.123 46.066 45.100 -0.261 0.000 0.767 63 G HN 0.459 8.749 8.290 -0.000 0.000 0.550 64 D N 0.258 120.514 120.400 -0.240 0.000 2.312 64 D HA 0.010 4.650 4.640 0.000 0.000 0.211 64 D C 2.321 178.554 176.300 -0.111 0.000 0.964 64 D CA 0.298 54.185 54.000 -0.187 0.000 0.877 64 D CB 0.038 40.728 40.800 -0.184 0.000 0.924 64 D HN 0.319 8.689 8.370 -0.000 0.000 0.515 65 L N -0.173 120.993 121.223 -0.095 0.000 2.591 65 L HA 0.041 4.381 4.340 0.000 0.000 0.228 65 L C 0.115 176.951 176.870 -0.057 0.000 1.133 65 L CA 0.192 54.995 54.840 -0.061 0.000 0.880 65 L CB -0.095 41.936 42.059 -0.046 0.000 1.033 65 L HN -0.149 8.081 8.230 -0.000 0.000 0.450 66 K N 0.000 120.356 120.400 -0.074 0.000 2.780 66 K HA 0.000 4.320 4.320 0.000 0.000 0.191 66 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 66 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 66 K HN 0.000 8.250 8.250 -0.000 0.000 0.543