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 2l01_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKMLKEKAGA LAGQIWEALN GTEGLTQKQI KKATKLKADK DFFLGLGWLL DATA SEQUENCE REDKVVTSEV EGEIFVKLVL EHHHHHH 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 4.481 4.480 0.001 0.000 0.000 1 M C 0.000 176.298 176.300 -0.003 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.004 0.000 0.000 2 K N 3.224 123.620 120.400 -0.006 0.000 2.278 2 K HA 0.057 4.367 4.320 -0.017 0.000 0.289 2 K C -1.074 175.523 176.600 -0.005 0.000 1.080 2 K CA 0.182 56.462 56.287 -0.010 0.000 0.934 2 K CB -0.178 32.315 32.500 -0.012 0.000 1.093 2 K HN 0.065 8.312 8.250 -0.005 0.000 0.459 3 M N 5.060 124.658 119.600 -0.003 0.000 2.613 3 M HA 0.132 4.617 4.480 0.009 0.000 0.301 3 M C 0.515 176.818 176.300 0.005 0.000 1.205 3 M CA -0.785 54.519 55.300 0.007 0.000 0.950 3 M CB 1.505 34.116 32.600 0.018 0.000 1.585 3 M HN 0.163 8.448 8.290 -0.008 0.000 0.490 4 L N 1.645 122.879 121.223 0.018 0.000 2.376 4 L HA -0.217 4.130 4.340 0.013 0.000 0.219 4 L C 1.748 178.640 176.870 0.037 0.000 1.133 4 L CA 2.104 56.958 54.840 0.024 0.000 0.816 4 L CB -0.887 41.191 42.059 0.032 0.000 0.933 4 L HN 0.251 8.494 8.230 0.021 0.000 0.449 5 K N -0.129 120.303 120.400 0.052 0.000 2.103 5 K HA -0.251 4.161 4.320 0.153 0.000 0.204 5 K C 1.796 178.390 176.600 -0.009 0.000 1.052 5 K CA 2.874 59.221 56.287 0.099 0.000 0.945 5 K CB -0.191 32.397 32.500 0.147 0.000 0.722 5 K HN -0.061 8.187 8.250 0.047 0.030 0.443 6 E N -1.110 119.064 120.200 -0.043 0.000 2.072 6 E HA -0.233 4.020 4.350 -0.162 0.000 0.191 6 E C 1.995 178.494 176.600 -0.168 0.000 0.985 6 E CA 3.084 59.415 56.400 -0.115 0.000 0.801 6 E CB -0.598 29.064 29.700 -0.063 0.000 0.750 6 E HN 0.290 8.533 8.360 -0.009 0.111 0.452 7 K N -1.665 118.672 120.400 -0.105 0.000 2.217 7 K HA -0.175 4.077 4.320 -0.113 0.000 0.202 7 K C 2.003 178.526 176.600 -0.128 0.000 1.051 7 K CA 2.258 58.486 56.287 -0.098 0.000 0.952 7 K CB -1.169 31.305 32.500 -0.043 0.000 0.736 7 K HN -0.484 7.729 8.250 -0.062 0.000 0.453 8 A N 0.256 123.002 122.820 -0.123 0.000 1.877 8 A HA -0.191 4.107 4.320 -0.037 0.000 0.216 8 A C 1.886 179.244 177.584 -0.378 0.000 1.186 8 A CA 3.010 54.987 52.037 -0.100 0.000 0.620 8 A CB -0.736 18.320 19.000 0.093 0.000 0.822 8 A HN -0.618 7.373 8.150 -0.085 0.108 0.443 9 G N -3.121 105.163 108.800 -0.860 0.000 2.402 9 G HA2 -0.338 2.172 3.960 -2.418 0.000 0.216 9 G HA3 -0.338 2.670 3.960 -1.587 0.000 0.216 9 G C 0.759 175.236 174.900 -0.706 0.000 1.162 9 G CA 1.313 45.532 45.100 -1.467 0.000 0.777 9 G HN -0.304 7.572 8.290 -0.690 0.000 0.539 10 A N 1.799 124.371 122.820 -0.413 0.000 1.877 10 A HA -0.205 3.980 4.320 -0.226 0.000 0.216 10 A C 2.575 180.058 177.584 -0.168 0.000 1.186 10 A CA 2.542 54.438 52.037 -0.235 0.000 0.620 10 A CB -0.662 18.244 19.000 -0.157 0.000 0.822 10 A HN -0.421 7.494 8.150 -0.392 0.000 0.443 11 L N -2.283 118.854 121.223 -0.144 0.000 2.141 11 L HA -0.359 3.957 4.340 -0.039 0.000 0.209 11 L C 1.783 178.624 176.870 -0.048 0.000 1.094 11 L CA 2.272 57.072 54.840 -0.068 0.000 0.763 11 L CB -0.493 41.543 42.059 -0.039 0.000 0.908 11 L HN -0.209 7.919 8.230 -0.169 0.000 0.437 12 A N -1.789 120.968 122.820 -0.105 0.000 1.986 12 A HA -0.302 4.045 4.320 0.045 0.000 0.220 12 A C 2.092 179.705 177.584 0.048 0.000 1.171 12 A CA 2.865 54.892 52.037 -0.018 0.000 0.640 12 A CB -1.061 17.898 19.000 -0.069 0.000 0.811 12 A HN -0.407 7.499 8.150 -0.212 0.117 0.451 13 G N -2.524 106.266 108.800 -0.018 0.000 2.433 13 G HA2 -0.402 3.564 3.960 0.010 0.000 0.216 13 G HA3 -0.402 3.546 3.960 -0.020 0.000 0.216 13 G C 1.088 176.070 174.900 0.137 0.000 1.186 13 G CA 1.877 46.995 45.100 0.029 0.000 0.779 13 G HN -0.376 7.838 8.290 -0.093 0.020 0.543 14 Q N 1.182 121.034 119.800 0.087 0.000 2.172 14 Q HA -0.142 4.265 4.340 0.112 0.000 0.200 14 Q C 2.493 178.564 176.000 0.118 0.000 0.964 14 Q CA 2.382 58.243 55.803 0.097 0.000 0.855 14 Q CB -0.368 28.402 28.738 0.053 0.000 0.918 14 Q HN -0.679 7.615 8.270 0.040 0.000 0.444 15 I N -0.163 120.482 120.570 0.126 0.000 2.226 15 I HA -0.368 3.888 4.170 0.145 0.000 0.245 15 I C 1.845 178.051 176.117 0.148 0.000 1.100 15 I CA 1.878 63.261 61.300 0.139 0.000 1.374 15 I CB -1.457 36.601 38.000 0.097 0.000 1.057 15 I HN 0.005 8.277 8.210 0.103 0.000 0.413 16 W N 0.368 121.678 121.300 0.015 0.000 2.358 16 W HA -0.462 4.205 4.660 0.013 0.000 0.303 16 W C 1.635 178.161 176.519 0.012 0.000 1.208 16 W CA 4.293 61.646 57.345 0.014 0.000 1.274 16 W CB 0.173 29.643 29.460 0.017 0.000 1.138 16 W HN -0.528 7.846 8.180 0.323 0.000 0.515 17 E N -3.167 117.192 120.200 0.266 0.000 2.153 17 E HA -0.377 4.033 4.350 0.100 0.000 0.194 17 E C 1.636 178.209 176.600 -0.045 0.000 0.988 17 E CA 2.540 59.012 56.400 0.120 0.000 0.811 17 E CB -0.695 29.110 29.700 0.174 0.000 0.746 17 E HN -0.471 8.029 8.360 0.357 0.074 0.466 18 A N -2.300 120.504 122.820 -0.027 0.000 1.930 18 A HA -0.171 4.123 4.320 -0.042 0.000 0.217 18 A C 1.482 178.993 177.584 -0.122 0.000 1.175 18 A CA 2.460 54.466 52.037 -0.052 0.000 0.627 18 A CB 0.156 19.147 19.000 -0.014 0.000 0.815 18 A HN -0.442 7.712 8.150 0.028 0.013 0.443 19 L N -5.912 115.191 121.223 -0.199 0.000 2.418 19 L HA -0.061 4.157 4.340 -0.204 0.000 0.218 19 L C 0.227 176.863 176.870 -0.389 0.000 1.125 19 L CA 0.276 54.948 54.840 -0.279 0.000 0.835 19 L CB 0.036 41.910 42.059 -0.309 0.000 0.953 19 L HN -0.887 7.145 8.230 -0.180 0.089 0.454 20 N N -0.044 118.343 118.700 -0.522 0.000 2.452 20 N HA -0.177 4.151 4.740 -0.686 0.000 0.266 20 N C 0.842 176.204 175.510 -0.245 0.000 1.209 20 N CA 1.385 54.103 53.050 -0.553 0.000 0.929 20 N CB 0.108 38.221 38.487 -0.622 0.000 1.063 20 N HN -0.585 7.350 8.380 -0.480 0.157 0.472 21 G N 3.046 111.739 108.800 -0.178 0.000 2.159 21 G HA2 -0.298 3.629 3.960 -0.054 0.000 0.256 21 G HA3 -0.298 3.623 3.960 -0.064 0.000 0.256 21 G C -0.474 174.394 174.900 -0.054 0.000 0.977 21 G CA 0.223 45.275 45.100 -0.081 0.000 0.652 21 G HN 0.245 8.408 8.290 -0.211 0.000 0.531 22 T N -2.440 112.071 114.554 -0.072 0.000 2.940 22 T HA 0.339 4.687 4.350 -0.002 0.000 0.288 22 T C -0.346 174.363 174.700 0.015 0.000 1.045 22 T CA -2.545 59.540 62.100 -0.026 0.000 1.018 22 T CB 2.106 70.949 68.868 -0.042 0.000 1.151 22 T HN -0.709 7.401 8.240 -0.125 0.055 0.529 23 E N -0.629 119.620 120.200 0.081 0.000 2.463 23 E HA 0.077 4.524 4.350 0.162 0.000 0.191 23 E C -0.089 176.616 176.600 0.175 0.000 1.083 23 E CA -0.211 56.286 56.400 0.161 0.000 0.872 23 E CB -0.724 29.117 29.700 0.235 0.000 0.966 23 E HN 0.175 8.584 8.360 0.082 0.000 0.491 24 G N -3.398 105.420 108.800 0.031 0.000 2.697 24 G HA2 -0.310 3.528 3.960 -0.260 0.000 0.686 24 G HA3 -0.310 3.491 3.960 -0.291 -0.016 0.686 24 G C -1.693 173.106 174.900 -0.168 0.000 1.179 24 G CA -0.464 44.525 45.100 -0.185 0.000 0.765 24 G HN -0.707 7.458 8.290 -0.007 0.121 0.649 25 L N 0.641 121.647 121.223 -0.362 0.000 2.309 25 L HA 0.472 4.843 4.340 0.051 0.000 0.261 25 L C 0.237 176.975 176.870 -0.219 0.000 1.021 25 L CA -2.122 52.629 54.840 -0.149 0.000 0.823 25 L CB 4.703 46.705 42.059 -0.094 0.000 1.366 25 L HN 0.206 8.152 8.230 -0.474 0.000 0.423 26 T N -1.816 112.746 114.554 0.012 0.000 2.816 26 T HA 0.443 4.973 4.350 0.062 -0.143 0.282 26 T C 1.746 176.345 174.700 -0.169 0.000 0.993 26 T CA -1.388 60.724 62.100 0.020 0.000 0.994 26 T CB 2.356 71.279 68.868 0.092 0.000 1.025 26 T HN 0.065 8.641 8.240 0.072 -0.293 0.529 27 Q N 1.431 121.070 119.800 -0.268 0.000 2.096 27 Q HA -0.419 3.128 4.340 -1.322 0.000 0.204 27 Q C 2.267 177.860 176.000 -0.678 0.000 0.982 27 Q CA 3.920 59.248 55.803 -0.792 0.000 0.850 27 Q CB -0.629 27.720 28.738 -0.649 0.000 0.901 27 Q HN 0.383 8.579 8.270 -0.123 0.000 0.422 28 K N -0.980 119.218 120.400 -0.336 0.000 2.103 28 K HA -0.320 3.849 4.320 -0.252 0.000 0.204 28 K C 2.447 178.942 176.600 -0.174 0.000 1.052 28 K CA 3.134 59.287 56.287 -0.224 0.000 0.945 28 K CB -0.228 32.198 32.500 -0.124 0.000 0.722 28 K HN -0.583 7.523 8.250 -0.241 0.000 0.443 29 Q N -0.468 119.247 119.800 -0.143 0.000 2.079 29 Q HA -0.278 4.019 4.340 -0.072 0.000 0.200 29 Q C 2.721 178.657 176.000 -0.106 0.000 0.974 29 Q CA 2.956 58.703 55.803 -0.093 0.000 0.840 29 Q CB 0.061 28.768 28.738 -0.052 0.000 0.898 29 Q HN -0.712 7.474 8.270 -0.140 0.000 0.430 30 I N 0.180 120.656 120.570 -0.156 0.000 2.202 30 I HA -0.553 3.584 4.170 -0.056 0.000 0.242 30 I C 1.423 177.475 176.117 -0.107 0.000 1.091 30 I CA 4.313 65.547 61.300 -0.109 0.000 1.368 30 I CB -0.208 37.757 38.000 -0.059 0.000 1.058 30 I HN -0.050 8.034 8.210 -0.209 0.000 0.410 31 K N 0.024 120.293 120.400 -0.219 0.000 2.113 31 K HA -0.379 3.887 4.320 -0.091 0.000 0.208 31 K C 2.209 178.760 176.600 -0.081 0.000 1.047 31 K CA 3.423 59.617 56.287 -0.156 0.000 0.928 31 K CB -0.156 32.200 32.500 -0.239 0.000 0.716 31 K HN -0.165 7.866 8.250 -0.366 0.000 0.446 32 K N -1.486 118.863 120.400 -0.084 0.000 2.025 32 K HA -0.270 4.024 4.320 -0.044 0.000 0.207 32 K C 2.102 178.681 176.600 -0.034 0.000 1.049 32 K CA 2.386 58.642 56.287 -0.052 0.000 0.933 32 K CB -0.452 32.017 32.500 -0.052 0.000 0.714 32 K HN -0.499 7.672 8.250 -0.113 0.011 0.438 33 A N -2.989 119.810 122.820 -0.035 0.000 2.015 33 A HA -0.092 4.218 4.320 -0.016 0.000 0.219 33 A C 1.837 179.418 177.584 -0.005 0.000 1.163 33 A CA 2.540 54.566 52.037 -0.019 0.000 0.646 33 A CB -0.412 18.575 19.000 -0.021 0.000 0.806 33 A HN -0.480 7.569 8.150 -0.049 0.072 0.448 34 T N -6.487 108.066 114.554 -0.001 0.000 3.065 34 T HA -0.057 4.305 4.350 0.020 0.000 0.252 34 T C 0.287 174.993 174.700 0.010 0.000 1.099 34 T CA -0.593 61.517 62.100 0.016 0.000 1.063 34 T CB 0.786 69.678 68.868 0.040 0.000 0.948 34 T HN -0.425 7.774 8.240 -0.013 0.033 0.506 35 K N -1.215 119.184 120.400 -0.001 0.000 3.291 35 K HA -0.432 3.884 4.320 -0.008 0.000 0.290 35 K C -1.468 175.134 176.600 0.003 0.000 1.235 35 K CA 0.890 57.176 56.287 -0.002 0.000 0.848 35 K CB -1.781 30.719 32.500 0.001 0.000 1.295 35 K HN -0.489 7.648 8.250 -0.009 0.107 0.497 36 L N -0.444 120.782 121.223 0.004 0.000 2.418 36 L HA -0.016 4.336 4.340 0.020 0.000 0.274 36 L C 0.354 177.227 176.870 0.006 0.000 1.135 36 L CA 0.219 55.067 54.840 0.014 0.000 0.870 36 L CB -0.078 41.999 42.059 0.030 0.000 1.154 36 L HN -0.410 7.785 8.230 -0.001 0.034 0.462 37 K N 6.438 126.846 120.400 0.015 0.000 2.044 37 K HA -0.203 4.121 4.320 0.006 0.000 0.204 37 K C -0.228 176.385 176.600 0.022 0.000 1.049 37 K CA 2.208 58.503 56.287 0.014 0.000 0.945 37 K CB 0.316 32.826 32.500 0.016 0.000 0.724 37 K HN 0.553 8.815 8.250 0.019 0.000 0.440 38 A N -1.983 120.861 122.820 0.039 0.000 2.305 38 A HA 0.320 4.674 4.320 0.056 0.000 0.322 38 A C 0.282 177.916 177.584 0.082 0.000 1.187 38 A CA -1.460 50.614 52.037 0.062 0.000 0.825 38 A CB 1.094 20.137 19.000 0.073 0.000 1.164 38 A HN -0.020 8.154 8.150 0.040 0.000 0.498 39 D N 3.855 124.315 120.400 0.100 0.000 2.264 39 D HA -0.309 4.342 4.640 0.018 0.000 0.208 39 D C 0.622 177.084 176.300 0.270 0.000 0.966 39 D CA 2.243 56.306 54.000 0.105 0.000 0.864 39 D CB -0.179 40.681 40.800 0.099 0.000 0.933 39 D HN 0.491 8.920 8.370 0.097 0.000 0.499 40 K N -1.801 118.810 120.400 0.352 0.000 2.160 40 K HA -0.278 4.450 4.320 0.679 0.000 0.206 40 K C 2.186 179.004 176.600 0.364 0.000 1.047 40 K CA 2.510 59.056 56.287 0.432 0.000 0.930 40 K CB -0.744 31.885 32.500 0.216 0.000 0.720 40 K HN 0.277 8.639 8.250 0.250 0.038 0.450 41 D N -1.279 119.249 120.400 0.215 0.000 2.149 41 D HA -0.173 4.545 4.640 0.129 0.000 0.201 41 D C 1.647 178.016 176.300 0.116 0.000 0.972 41 D CA 3.185 57.269 54.000 0.141 0.000 0.835 41 D CB -0.090 40.766 40.800 0.093 0.000 0.966 41 D HN -0.713 7.736 8.370 0.184 0.032 0.476 42 F N 1.665 121.574 119.950 -0.069 0.000 2.126 42 F HA -0.428 4.031 4.527 -0.113 0.000 0.299 42 F C 0.706 176.397 175.800 -0.182 0.000 1.096 42 F CA 3.191 61.072 58.000 -0.198 0.000 1.255 42 F CB 0.039 38.808 39.000 -0.384 0.000 0.997 42 F HN -0.652 7.659 8.300 0.186 0.100 0.479 43 F N -3.519 116.375 119.950 -0.093 0.000 2.216 43 F HA -0.362 3.965 4.527 -0.335 0.000 0.300 43 F C 2.052 177.775 175.800 -0.128 0.000 1.085 43 F CA 4.145 62.048 58.000 -0.161 0.000 1.326 43 F CB -0.910 38.097 39.000 0.011 0.000 1.027 43 F HN -0.605 7.658 8.300 -0.062 0.000 0.497 44 L N -1.459 119.829 121.223 0.109 0.000 2.109 44 L HA -0.252 4.165 4.340 0.129 0.000 0.207 44 L C 2.183 179.094 176.870 0.068 0.000 1.086 44 L CA 2.662 57.562 54.840 0.100 0.000 0.760 44 L CB -0.845 41.275 42.059 0.101 0.000 0.910 44 L HN -0.760 7.535 8.230 0.143 0.021 0.437 45 G N -1.047 107.734 108.800 -0.033 0.000 2.414 45 G HA2 -0.306 3.858 3.960 0.005 0.000 0.215 45 G HA3 -0.306 3.609 3.960 -0.076 0.000 0.215 45 G C 1.139 176.010 174.900 -0.049 0.000 1.188 45 G CA 1.849 46.925 45.100 -0.041 0.000 0.783 45 G HN -0.567 7.684 8.290 -0.065 0.000 0.537 46 L N 1.547 122.597 121.223 -0.288 0.000 2.083 46 L HA -0.215 4.004 4.340 -0.202 0.000 0.209 46 L C 1.659 178.482 176.870 -0.078 0.000 1.083 46 L CA 2.347 57.008 54.840 -0.299 0.000 0.752 46 L CB -0.352 41.277 42.059 -0.718 0.000 0.899 46 L HN 0.171 8.109 8.230 -0.487 0.000 0.433 47 G N -2.621 106.168 108.800 -0.019 0.000 2.432 47 G HA2 -0.298 3.671 3.960 0.014 0.000 0.219 47 G HA3 -0.298 3.701 3.960 0.065 0.000 0.219 47 G C 0.738 175.678 174.900 0.066 0.000 1.135 47 G CA 1.907 47.031 45.100 0.040 0.000 0.767 47 G HN -0.180 8.058 8.290 -0.047 0.023 0.550 48 W N 1.463 122.738 121.300 -0.042 0.000 2.518 48 W HA -0.075 4.572 4.660 -0.021 0.000 0.273 48 W C 1.223 177.733 176.519 -0.015 0.000 1.247 48 W CA 2.574 59.904 57.345 -0.026 0.000 1.288 48 W CB 0.419 29.863 29.460 -0.028 0.000 1.107 48 W HN -0.735 7.489 8.180 0.274 0.120 0.586 49 L N -0.784 120.550 121.223 0.185 0.000 2.109 49 L HA -0.334 4.111 4.340 0.176 0.000 0.207 49 L C 1.808 178.709 176.870 0.051 0.000 1.086 49 L CA 3.096 58.017 54.840 0.134 0.000 0.760 49 L CB -0.706 41.432 42.059 0.132 0.000 0.910 49 L HN -0.686 7.554 8.230 0.179 0.097 0.437 50 L N -3.301 117.929 121.223 0.012 0.000 2.109 50 L HA -0.307 4.035 4.340 0.003 0.000 0.207 50 L C 2.163 178.998 176.870 -0.058 0.000 1.086 50 L CA 2.409 57.241 54.840 -0.013 0.000 0.760 50 L CB -0.423 41.630 42.059 -0.010 0.000 0.910 50 L HN -0.231 7.929 8.230 0.020 0.082 0.437 51 R N -1.841 118.583 120.500 -0.126 0.000 2.105 51 R HA -0.257 3.987 4.340 -0.161 0.000 0.239 51 R C 1.476 177.669 176.300 -0.178 0.000 1.135 51 R CA 2.328 58.302 56.100 -0.210 0.000 0.967 51 R CB -0.364 29.683 30.300 -0.421 0.000 0.861 51 R HN -0.290 7.906 8.270 -0.124 0.000 0.442 52 E N -3.692 116.422 120.200 -0.143 0.000 2.481 52 E HA 0.015 4.307 4.350 -0.098 0.000 0.198 52 E C -1.713 174.871 176.600 -0.027 0.000 1.027 52 E CA -0.734 55.615 56.400 -0.086 0.000 0.900 52 E CB 0.059 29.719 29.700 -0.067 0.000 0.993 52 E HN -0.467 7.793 8.360 -0.132 0.020 0.482 53 D N -2.870 117.522 120.400 -0.014 0.000 2.945 53 D HA -0.288 4.359 4.640 0.012 0.000 0.225 53 D C 0.287 176.613 176.300 0.044 0.000 1.158 53 D CA 1.273 55.280 54.000 0.011 0.000 0.805 53 D CB -0.864 39.936 40.800 -0.000 0.000 1.098 53 D HN -0.725 7.452 8.370 -0.029 0.175 0.426 54 K N -5.258 115.187 120.400 0.074 0.000 2.487 54 K HA -0.057 4.333 4.320 0.118 0.000 0.192 54 K C -1.171 175.519 176.600 0.150 0.000 1.027 54 K CA 1.118 57.487 56.287 0.136 0.000 1.054 54 K CB 0.233 32.847 32.500 0.189 0.000 0.824 54 K HN -0.307 7.954 8.250 0.065 0.029 0.510 55 V N -6.084 113.886 119.914 0.094 0.000 3.130 55 V HA 0.657 4.967 4.120 0.050 -0.160 0.310 55 V C -2.157 173.961 176.094 0.040 0.000 1.158 55 V CA -2.881 59.453 62.300 0.058 0.000 1.029 55 V CB 3.808 35.657 31.823 0.043 0.000 1.057 55 V HN -0.879 7.282 8.190 0.076 0.074 0.436 56 V N -4.939 114.994 119.914 0.031 0.000 2.555 56 V HA 0.541 4.687 4.120 0.044 0.000 0.302 56 V C -0.977 175.146 176.094 0.049 0.000 1.038 56 V CA -2.021 60.306 62.300 0.045 0.000 0.887 56 V CB 1.655 33.515 31.823 0.062 0.000 0.991 56 V HN 0.507 8.707 8.190 0.017 0.000 0.434 57 T N 1.940 116.535 114.554 0.067 0.000 2.902 57 T HA 0.532 5.048 4.350 0.082 -0.117 0.283 57 T C -0.397 174.389 174.700 0.145 0.000 1.009 57 T CA -1.413 60.743 62.100 0.094 0.000 1.051 57 T CB 1.503 70.422 68.868 0.085 0.000 0.999 57 T HN 0.120 8.396 8.240 0.061 0.000 0.474 58 S N 1.966 117.793 115.700 0.211 0.000 2.671 58 S HA 0.332 4.906 4.470 0.174 0.000 0.277 58 S C -2.172 172.571 174.600 0.238 0.000 1.165 58 S CA -1.205 57.138 58.200 0.238 0.000 0.822 58 S CB 3.469 66.864 63.200 0.325 0.000 1.150 58 S HN 0.639 9.079 8.310 0.217 0.000 0.479 59 E N 2.546 122.858 120.200 0.187 0.000 2.191 59 E HA 0.494 5.094 4.350 0.183 -0.141 0.263 59 E C -1.322 175.343 176.600 0.108 0.000 0.881 59 E CA -1.269 55.224 56.400 0.154 0.000 0.757 59 E CB 2.458 32.227 29.700 0.115 0.000 1.147 59 E HN 0.307 8.767 8.360 0.167 0.000 0.414 60 V N 7.271 127.240 119.914 0.092 0.000 2.313 60 V HA 0.239 4.341 4.120 -0.031 0.000 0.278 60 V C -0.173 175.925 176.094 0.006 0.000 1.017 60 V CA -1.350 60.952 62.300 0.004 0.000 0.823 60 V CB 0.331 32.121 31.823 -0.055 0.000 1.010 60 V HN 0.471 8.748 8.190 0.144 0.000 0.443 61 E N 7.402 127.588 120.200 -0.023 0.000 2.476 61 E HA -0.378 3.950 4.350 -0.037 0.000 0.251 61 E C -0.189 176.415 176.600 0.006 0.000 1.130 61 E CA 0.727 57.114 56.400 -0.022 0.000 0.736 61 E CB -2.138 27.543 29.700 -0.032 0.000 1.298 61 E HN 1.022 9.355 8.360 -0.045 0.000 0.400 62 G N -4.288 104.527 108.800 0.026 0.000 2.159 62 G HA2 -0.460 3.662 3.960 0.048 0.000 0.256 62 G HA3 -0.460 3.519 3.960 0.032 0.000 0.256 62 G C -1.131 173.806 174.900 0.061 0.000 0.977 62 G CA -0.115 45.010 45.100 0.042 0.000 0.652 62 G HN 0.233 8.632 8.290 0.027 -0.093 0.531 63 E N -0.457 119.784 120.200 0.069 0.000 2.227 63 E HA 0.241 4.645 4.350 0.090 0.000 0.268 63 E C -1.082 175.596 176.600 0.130 0.000 0.907 63 E CA -2.151 54.300 56.400 0.086 0.000 0.786 63 E CB 2.773 32.508 29.700 0.058 0.000 1.191 63 E HN -0.512 7.703 8.360 0.060 0.181 0.411 64 I N 3.665 124.323 120.570 0.147 0.000 2.517 64 I HA -0.188 4.105 4.170 0.205 0.000 0.285 64 I C -1.429 174.813 176.117 0.209 0.000 1.106 64 I CA 1.185 62.601 61.300 0.193 0.000 1.402 64 I CB -0.003 38.145 38.000 0.247 0.000 1.399 64 I HN 0.101 8.686 8.210 0.126 -0.299 0.535 65 F N 9.356 129.358 119.950 0.086 0.000 2.458 65 F HA 0.404 5.082 4.527 0.055 -0.118 0.336 65 F C -2.636 173.220 175.800 0.092 0.000 1.114 65 F CA -1.766 56.277 58.000 0.072 0.000 0.987 65 F CB 3.902 42.936 39.000 0.058 0.000 1.130 65 F HN 0.032 8.522 8.300 0.316 0.000 0.458 66 V N 6.476 126.039 119.914 -0.584 0.000 2.925 66 V HA 0.845 4.996 4.120 -0.202 -0.153 0.311 66 V C -3.004 172.735 176.094 -0.593 0.000 1.104 66 V CA -2.694 59.378 62.300 -0.381 0.000 0.954 66 V CB 4.552 36.318 31.823 -0.096 0.000 1.022 66 V HN 0.518 8.219 8.190 -0.814 0.000 0.427 67 K N 4.097 124.319 120.400 -0.298 0.000 2.482 67 K HA 0.414 4.576 4.320 -0.263 0.000 0.257 67 K C -1.837 174.705 176.600 -0.097 0.000 0.969 67 K CA -2.780 53.386 56.287 -0.201 0.000 0.842 67 K CB 4.228 36.694 32.500 -0.057 0.000 1.359 67 K HN 0.357 8.513 8.250 -0.156 0.000 0.441 68 L N 2.007 123.169 121.223 -0.103 0.000 2.456 68 L HA -0.115 4.325 4.340 -0.030 -0.118 0.272 68 L C 1.065 177.940 176.870 0.007 0.000 1.189 68 L CA 0.689 55.495 54.840 -0.057 0.000 0.846 68 L CB 0.284 42.270 42.059 -0.123 0.000 1.111 68 L HN 0.609 8.758 8.230 -0.136 0.000 0.475 69 V N 1.473 121.414 119.914 0.046 0.000 3.444 69 V HA -0.304 3.846 4.120 0.050 0.000 0.271 69 V C 0.862 176.984 176.094 0.047 0.000 1.188 69 V CA 0.948 63.280 62.300 0.052 0.000 1.168 69 V CB 0.010 31.869 31.823 0.061 0.000 0.810 69 V HN -0.238 7.899 8.190 0.071 0.095 0.500 70 L N -1.931 119.313 121.223 0.036 0.000 1.990 70 L HA -0.287 4.075 4.340 0.037 0.000 0.213 70 L C 0.616 177.474 176.870 -0.019 0.000 1.072 70 L CA 1.502 56.354 54.840 0.020 0.000 0.755 70 L CB -0.043 42.024 42.059 0.014 0.000 0.889 70 L HN -0.003 8.134 8.230 0.032 0.111 0.432 71 E N -5.413 114.756 120.200 -0.052 0.000 2.421 71 E HA 0.127 4.390 4.350 -0.144 0.000 0.265 71 E C -1.681 174.854 176.600 -0.108 0.000 0.990 71 E CA -1.057 55.244 56.400 -0.165 0.000 0.874 71 E CB 1.396 30.917 29.700 -0.298 0.000 1.646 71 E HN -0.373 7.969 8.360 -0.029 0.000 0.451 72 H N -3.971 115.035 119.070 -0.107 0.000 2.488 72 H HA 0.367 4.928 4.556 0.008 0.000 0.237 72 H C -1.120 174.199 175.328 -0.016 0.000 1.395 72 H CA -1.241 54.787 56.048 -0.034 0.000 1.491 72 H CB -0.778 28.977 29.762 -0.011 0.000 1.567 72 H HN 0.322 8.131 8.280 -0.785 0.000 0.508 73 H N 5.771 124.902 119.070 0.102 0.000 3.198 73 H HA -0.036 4.613 4.556 0.155 0.000 0.255 73 H C -0.783 174.562 175.328 0.028 0.000 1.729 73 H CA -0.204 55.921 56.048 0.129 0.000 1.495 73 H CB -1.591 28.274 29.762 0.172 0.000 1.807 73 H HN -0.214 8.331 8.280 -0.029 -0.282 0.554 74 H N 6.583 125.717 119.070 0.105 0.000 3.008 74 H HA 0.126 4.591 4.556 -0.151 0.000 0.268 74 H C -1.186 174.142 175.328 0.000 0.000 1.323 74 H CA -0.745 55.285 56.048 -0.030 0.000 1.401 74 H CB -0.765 29.003 29.762 0.010 0.000 1.556 74 H HN -0.364 8.092 8.280 0.352 0.035 0.502 75 H N 4.015 123.001 119.070 -0.140 0.000 2.459 75 H HA 0.290 4.763 4.556 -0.139 0.000 0.332 75 H C -0.635 174.626 175.328 -0.113 0.000 1.094 75 H CA -0.659 55.324 56.048 -0.108 0.000 1.224 75 H CB 1.004 30.796 29.762 0.049 0.000 1.449 75 H HN -0.031 7.653 8.280 -0.994 0.000 0.484 76 H N -0.277 118.705 119.070 -0.147 0.000 1.452 76 H HA -0.468 4.054 4.556 -0.057 0.000 0.090 76 H C -0.103 175.086 175.328 -0.231 0.000 2.193 76 H CA 0.340 56.316 56.048 -0.119 0.000 1.901 76 H CB -0.532 29.215 29.762 -0.026 0.000 2.257 76 H HN 0.528 8.688 8.280 -0.199 0.000 0.961 77 H N 0.000 119.069 119.070 -0.001 0.000 0.000 77 H HA 0.000 4.599 4.556 0.072 0.000 0.000 77 H CA 0.000 56.053 56.048 0.008 0.000 0.000 77 H CB 0.000 29.773 29.762 0.019 0.000 0.000 77 H HN 0.000 8.445 8.280 0.274 0.000 0.000