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 1uaw_1_A DATA FIRST_RESID 20 DATA SEQUENCE CKMFIGGLSW QTTQEGLREY FGQFGEVKEC LVMRDPLTKR SRGFGFVTFM DATA SEQUENCE DQAGVDKVLA QSRHELDSKT IDPKVAF 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 20 C HA 0.000 4.481 4.460 0.034 0.000 0.000 20 C C 0.000 175.039 174.990 0.082 0.000 0.000 20 C CA 0.000 59.044 59.018 0.044 0.000 0.000 20 C CB 0.000 27.773 27.740 0.055 0.000 0.000 21 K N 4.480 124.945 120.400 0.108 0.000 2.522 21 K HA 0.244 4.678 4.320 0.190 0.000 0.275 21 K C -1.650 175.083 176.600 0.222 0.000 1.006 21 K CA -0.855 55.530 56.287 0.164 0.000 0.890 21 K CB 1.945 34.516 32.500 0.118 0.000 1.475 21 K HN 0.044 8.351 8.250 0.095 0.000 0.441 22 M N -0.552 119.171 119.600 0.205 0.000 2.103 22 M HA 0.215 4.813 4.480 0.197 0.000 0.291 22 M C -1.692 174.736 176.300 0.214 0.000 1.216 22 M CA 1.070 56.438 55.300 0.114 0.000 1.132 22 M CB 1.888 34.319 32.600 -0.282 0.000 1.396 22 M HN 0.039 8.455 8.290 0.211 0.000 0.479 23 F N 0.729 120.606 119.950 -0.122 0.000 2.605 23 F HA 0.322 4.663 4.527 -0.309 0.000 0.320 23 F C -3.081 172.498 175.800 -0.368 0.000 1.159 23 F CA -2.364 55.471 58.000 -0.274 0.000 0.999 23 F CB 3.459 42.364 39.000 -0.159 0.000 1.258 23 F HN -0.281 8.041 8.300 0.037 0.000 0.464 24 I N 4.885 125.055 120.570 -0.666 0.000 2.385 24 I HA 0.231 4.050 4.170 -0.586 0.000 0.294 24 I C -1.236 174.276 176.117 -1.009 0.000 0.988 24 I CA -3.191 57.685 61.300 -0.707 0.000 1.265 24 I CB 1.322 39.070 38.000 -0.420 0.000 1.388 24 I HN 0.635 8.561 8.210 -0.293 0.108 0.480 25 G N 2.369 110.713 108.800 -0.760 0.000 2.557 25 G HA2 0.471 4.078 3.960 -0.589 0.000 0.310 25 G HA3 0.471 4.088 3.960 -0.572 0.000 0.310 25 G C -1.302 173.416 174.900 -0.304 0.000 1.328 25 G CA -1.111 43.640 45.100 -0.582 0.000 0.945 25 G HN -0.087 7.726 8.290 -0.583 0.128 0.494 26 G N 3.793 112.487 108.800 -0.178 0.000 2.337 26 G HA2 -0.357 3.573 3.960 -0.050 0.000 0.134 26 G HA3 -0.357 3.528 3.960 -0.125 0.000 0.134 26 G C -0.998 173.833 174.900 -0.114 0.000 1.052 26 G CA -0.277 44.757 45.100 -0.111 0.000 0.737 26 G HN -0.302 7.920 8.290 -0.112 0.000 0.485 27 L N 0.645 121.813 121.223 -0.093 0.000 2.628 27 L HA -0.204 4.046 4.340 -0.149 0.000 0.274 27 L C 0.523 177.388 176.870 -0.008 0.000 1.209 27 L CA 0.981 55.769 54.840 -0.087 0.000 0.930 27 L CB 0.347 42.358 42.059 -0.080 0.000 1.183 27 L HN -0.471 7.727 8.230 -0.054 0.000 0.492 28 S N 5.091 120.805 115.700 0.022 0.000 2.586 28 S HA -0.196 4.340 4.470 0.110 0.000 0.256 28 S C 0.836 175.587 174.600 0.252 0.000 1.392 28 S CA 0.623 58.910 58.200 0.145 0.000 0.983 28 S CB 1.200 64.515 63.200 0.193 0.000 0.897 28 S HN -0.293 8.004 8.310 -0.022 0.000 0.566 29 W N -1.367 119.921 121.300 -0.020 0.000 3.204 29 W HA -0.001 4.645 4.660 -0.022 0.000 0.249 29 W C -0.399 176.109 176.519 -0.018 0.000 1.322 29 W CA -1.228 56.106 57.345 -0.018 0.000 1.593 29 W CB -1.744 27.710 29.460 -0.009 0.000 1.122 29 W HN 0.559 9.106 8.180 0.611 0.000 0.710 30 Q N -3.351 116.442 119.800 -0.011 0.000 1.932 30 Q HA 0.188 4.341 4.340 -0.312 0.000 0.191 30 Q C -0.251 175.719 176.000 -0.050 0.000 0.777 30 Q CA -0.790 54.871 55.803 -0.236 0.000 0.953 30 Q CB 0.989 29.454 28.738 -0.455 0.000 1.231 30 Q HN -0.415 7.929 8.270 0.287 0.098 0.418 31 T N 2.304 116.871 114.554 0.021 0.000 2.791 31 T HA -0.035 4.342 4.350 0.044 0.000 0.323 31 T C -0.699 173.990 174.700 -0.018 0.000 1.082 31 T CA 2.389 64.499 62.100 0.016 0.000 1.084 31 T CB 0.884 69.752 68.868 0.000 0.000 0.992 31 T HN -0.325 7.847 8.240 0.060 0.105 0.547 32 T N -0.150 114.404 114.554 -0.001 0.000 2.626 32 T HA 0.281 4.613 4.350 -0.030 0.000 0.279 32 T C -0.654 174.051 174.700 0.009 0.000 0.983 32 T CA -2.397 59.698 62.100 -0.009 0.000 1.059 32 T CB 1.126 69.993 68.868 -0.002 0.000 1.396 32 T HN -0.320 7.933 8.240 0.021 0.000 0.519 33 Q N -0.679 119.129 119.800 0.013 0.000 2.019 33 Q HA -0.075 4.288 4.340 0.038 0.000 0.195 33 Q C 2.081 178.114 176.000 0.056 0.000 0.981 33 Q CA 2.161 57.985 55.803 0.034 0.000 0.832 33 Q CB 0.205 28.957 28.738 0.024 0.000 0.902 33 Q HN 0.279 8.551 8.270 0.004 0.000 0.461 34 E N 0.653 120.881 120.200 0.046 0.000 2.114 34 E HA -0.410 3.977 4.350 0.061 0.000 0.199 34 E C 2.404 179.045 176.600 0.069 0.000 1.008 34 E CA 3.533 59.965 56.400 0.054 0.000 0.810 34 E CB -0.840 28.882 29.700 0.036 0.000 0.739 34 E HN 0.523 8.902 8.360 0.033 0.000 0.456 35 G N -3.018 105.820 108.800 0.064 0.000 2.462 35 G HA2 -0.198 3.807 3.960 0.074 0.000 0.220 35 G HA3 -0.198 3.808 3.960 0.076 0.000 0.220 35 G C 1.212 176.196 174.900 0.141 0.000 1.121 35 G CA 1.725 46.876 45.100 0.085 0.000 0.758 35 G HN 0.326 8.642 8.290 0.048 0.003 0.559 36 L N 0.685 121.992 121.223 0.139 0.000 2.162 36 L HA -0.048 4.453 4.340 0.268 0.000 0.205 36 L C 1.142 178.172 176.870 0.267 0.000 1.086 36 L CA 1.778 56.749 54.840 0.218 0.000 0.778 36 L CB -0.431 41.713 42.059 0.142 0.000 0.928 36 L HN -0.048 8.062 8.230 0.101 0.180 0.446 37 R N -1.595 119.007 120.500 0.171 0.000 2.152 37 R HA -0.442 4.007 4.340 0.181 0.000 0.232 37 R C 2.173 178.545 176.300 0.121 0.000 1.117 37 R CA 3.724 59.915 56.100 0.152 0.000 0.981 37 R CB -0.158 30.203 30.300 0.102 0.000 0.870 37 R HN 0.442 8.581 8.270 0.130 0.209 0.451 38 E N -3.366 116.893 120.200 0.099 0.000 2.385 38 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 38 E C 0.808 177.394 176.600 -0.022 0.000 1.013 38 E CA 1.644 58.061 56.400 0.028 0.000 0.866 38 E CB -0.496 29.222 29.700 0.030 0.000 0.832 38 E HN 0.364 8.560 8.360 0.116 0.234 0.500 39 Y N -0.990 119.254 120.300 -0.093 0.000 2.365 39 Y HA -0.201 4.198 4.550 -0.252 0.000 0.293 39 Y C -0.107 175.446 175.900 -0.578 0.000 1.119 39 Y CA 2.661 60.601 58.100 -0.267 0.000 1.203 39 Y CB 0.917 39.276 38.460 -0.169 0.000 1.026 39 Y HN -0.552 7.667 8.280 0.241 0.205 0.549 40 F N -5.350 114.587 119.950 -0.022 0.000 2.680 40 F HA 0.075 4.061 4.527 -0.902 0.000 0.290 40 F C 1.287 176.774 175.800 -0.521 0.000 1.114 40 F CA 1.370 59.154 58.000 -0.360 0.000 1.333 40 F CB 1.935 40.993 39.000 0.097 0.000 1.091 40 F HN -0.228 8.242 8.300 0.284 0.000 0.606 41 G N -1.280 107.499 108.800 -0.035 0.000 2.498 41 G HA2 -0.359 3.826 3.960 0.079 0.000 0.219 41 G HA3 -0.359 3.738 3.960 0.024 -0.123 0.219 41 G C 0.637 175.431 174.900 -0.178 0.000 1.119 41 G CA 1.960 47.045 45.100 -0.024 0.000 0.766 41 G HN -0.179 8.051 8.290 0.071 0.102 0.552 42 Q N 0.303 119.870 119.800 -0.389 0.000 2.096 42 Q HA -0.208 4.039 4.340 -0.154 0.000 0.204 42 Q C 0.900 176.795 176.000 -0.175 0.000 0.982 42 Q CA 2.417 58.040 55.803 -0.299 0.000 0.850 42 Q CB -0.029 28.480 28.738 -0.380 0.000 0.901 42 Q HN 0.090 7.997 8.270 -0.501 0.063 0.422 43 F N -8.961 111.032 119.950 0.071 0.000 2.817 43 F HA 0.337 4.884 4.527 0.034 0.000 0.333 43 F C -0.166 175.691 175.800 0.096 0.000 1.085 43 F CA -2.127 55.911 58.000 0.064 0.000 1.170 43 F CB 1.463 40.491 39.000 0.046 0.000 1.066 43 F HN -0.727 6.666 8.300 -1.511 0.000 0.564 44 G N 0.910 109.809 108.800 0.165 0.000 2.990 44 G HA2 0.118 4.247 3.960 0.104 0.000 0.300 44 G HA3 0.118 4.329 3.960 0.419 0.000 0.300 44 G C -0.961 174.045 174.900 0.177 0.000 1.498 44 G CA -0.208 45.030 45.100 0.230 0.000 1.074 44 G HN 0.350 8.263 8.290 -0.317 0.186 0.542 45 E N 7.360 127.605 120.200 0.076 0.000 2.868 45 E HA -0.309 4.091 4.350 0.083 0.000 0.246 45 E C -1.050 175.664 176.600 0.190 0.000 0.962 45 E CA 1.661 58.117 56.400 0.094 0.000 0.955 45 E CB 0.204 29.932 29.700 0.047 0.000 0.903 45 E HN 0.600 9.456 8.360 0.038 -0.474 0.524 46 V N 5.103 125.144 119.914 0.211 0.000 2.439 46 V HA -0.076 4.279 4.120 0.392 0.000 0.282 46 V C -0.708 175.483 176.094 0.162 0.000 1.039 46 V CA 0.612 63.066 62.300 0.256 0.000 0.913 46 V CB 0.388 32.341 31.823 0.216 0.000 0.983 46 V HN 0.441 8.724 8.190 0.155 0.000 0.460 47 K N 4.550 125.046 120.400 0.160 0.000 2.335 47 K HA 0.075 4.448 4.320 0.088 0.000 0.195 47 K C -0.600 176.053 176.600 0.089 0.000 1.058 47 K CA -0.585 55.766 56.287 0.106 0.000 0.988 47 K CB 1.270 33.831 32.500 0.101 0.000 0.880 47 K HN 0.188 8.561 8.250 0.204 0.000 0.513 48 E N -4.953 115.307 120.200 0.100 0.000 2.389 48 E HA 0.065 4.458 4.350 0.071 0.000 0.281 48 E C -2.747 173.906 176.600 0.089 0.000 1.111 48 E CA -0.286 56.161 56.400 0.079 0.000 0.869 48 E CB 2.363 32.100 29.700 0.061 0.000 1.259 48 E HN -0.740 7.695 8.360 0.125 0.000 0.434 49 C N -1.063 118.289 119.300 0.086 0.000 3.241 49 C HA 0.767 5.329 4.460 0.140 -0.018 0.312 49 C C -2.266 172.798 174.990 0.123 0.000 1.350 49 C CA -2.520 56.566 59.018 0.115 0.000 1.415 49 C CB 4.076 31.875 27.740 0.099 0.000 1.770 49 C HN 0.198 8.472 8.230 0.073 0.000 0.466 50 L N 0.487 121.828 121.223 0.197 0.000 2.409 50 L HA 0.535 4.933 4.340 0.097 0.000 0.272 50 L C -2.325 174.639 176.870 0.158 0.000 0.980 50 L CA -0.355 54.591 54.840 0.175 0.000 0.826 50 L CB 3.469 45.653 42.059 0.208 0.000 1.268 50 L HN 0.575 8.923 8.230 0.284 0.052 0.407 51 V N 7.051 126.974 119.914 0.015 0.000 2.448 51 V HA 0.626 4.826 4.120 -0.178 -0.186 0.295 51 V C -0.966 174.966 176.094 -0.271 0.000 1.025 51 V CA -1.251 60.968 62.300 -0.136 0.000 0.859 51 V CB 1.784 33.554 31.823 -0.088 0.000 0.988 51 V HN 0.166 8.362 8.190 0.011 0.000 0.431 52 M N 8.228 127.446 119.600 -0.635 0.000 2.644 52 M HA 0.493 4.807 4.480 -0.275 0.000 0.304 52 M C -2.170 173.829 176.300 -0.502 0.000 1.215 52 M CA -1.155 53.813 55.300 -0.553 0.000 0.871 52 M CB 4.529 36.750 32.600 -0.632 0.000 1.740 52 M HN 0.176 7.864 8.290 -1.002 0.000 0.464 53 R N 1.193 121.560 120.500 -0.222 0.000 2.909 53 R HA 0.147 4.423 4.340 -0.107 0.000 0.262 53 R C -1.737 174.549 176.300 -0.023 0.000 1.095 53 R CA -0.207 55.827 56.100 -0.110 0.000 0.965 53 R CB 2.457 32.699 30.300 -0.098 0.000 1.300 53 R HN 0.175 8.354 8.270 -0.153 0.000 0.442 54 D N -0.645 119.757 120.400 0.003 0.000 3.729 54 D HA -0.065 4.588 4.640 0.022 0.000 0.242 54 D C -2.226 174.103 176.300 0.048 0.000 1.091 54 D CA 0.311 54.324 54.000 0.021 0.000 1.096 54 D CB 0.500 41.304 40.800 0.006 0.000 0.901 54 D HN 0.217 8.587 8.370 0.002 0.000 0.416 55 P HA 0.012 4.496 4.420 0.107 0.000 0.265 55 P C -0.221 177.114 177.300 0.058 0.000 1.222 55 P CA 0.021 63.169 63.100 0.079 0.000 0.767 55 P CB 0.649 32.395 31.700 0.077 0.000 0.801 56 L N 0.765 122.023 121.223 0.059 0.000 2.307 56 L HA 0.109 4.470 4.340 0.035 0.000 0.211 56 L C 0.290 177.183 176.870 0.037 0.000 1.099 56 L CA 1.293 56.159 54.840 0.042 0.000 0.816 56 L CB 0.454 42.538 42.059 0.040 0.000 0.952 56 L HN 0.393 8.667 8.230 0.073 0.000 0.455 57 T N -1.871 112.709 114.554 0.043 0.000 2.565 57 T HA 0.093 4.460 4.350 0.029 0.000 0.253 57 T C -0.907 173.815 174.700 0.038 0.000 0.868 57 T CA -1.228 60.893 62.100 0.034 0.000 1.213 57 T CB 1.007 69.892 68.868 0.029 0.000 1.518 57 T HN -0.590 7.682 8.240 0.055 0.000 0.474 58 K N -0.155 120.264 120.400 0.031 0.000 2.522 58 K HA 0.066 4.407 4.320 0.033 0.000 0.194 58 K C -0.254 176.367 176.600 0.036 0.000 1.026 58 K CA 0.487 56.793 56.287 0.031 0.000 1.119 58 K CB -0.015 32.499 32.500 0.023 0.000 0.856 58 K HN 0.229 8.494 8.250 0.026 0.000 0.513 59 R N 0.219 120.745 120.500 0.044 0.000 2.811 59 R HA 0.005 4.361 4.340 0.026 0.000 0.237 59 R C -0.180 176.162 176.300 0.070 0.000 1.231 59 R CA -0.207 55.920 56.100 0.045 0.000 1.070 59 R CB -0.656 29.675 30.300 0.052 0.000 1.126 59 R HN -0.577 7.614 8.270 0.047 0.108 0.540 60 S N -1.061 114.685 115.700 0.076 0.000 2.731 60 S HA -0.177 4.349 4.470 0.094 0.000 0.249 60 S C -0.313 174.415 174.600 0.213 0.000 1.390 60 S CA 0.853 59.135 58.200 0.137 0.000 0.964 60 S CB 0.311 63.558 63.200 0.079 0.000 0.965 60 S HN 0.021 8.352 8.310 0.035 0.000 0.579 61 R N -4.482 116.178 120.500 0.265 0.000 2.517 61 R HA 0.047 4.484 4.340 0.161 0.000 0.434 61 R C -1.610 174.789 176.300 0.166 0.000 0.884 61 R CA -0.661 55.547 56.100 0.181 0.000 1.090 61 R CB 0.777 31.145 30.300 0.113 0.000 1.601 61 R HN 0.138 8.604 8.270 0.326 0.000 0.579 62 G N -0.310 108.639 108.800 0.249 0.000 2.781 62 G HA2 -0.136 4.014 3.960 -0.164 0.000 0.468 62 G HA3 -0.136 3.839 3.960 0.025 0.000 0.468 62 G C -2.590 172.368 174.900 0.096 0.000 1.186 62 G CA -0.223 44.894 45.100 0.029 0.000 1.220 62 G HN -0.533 8.078 8.290 0.536 0.000 0.564 63 F N -0.891 119.073 119.950 0.023 0.000 2.894 63 F HA 1.020 5.466 4.527 -0.135 0.000 0.332 63 F C -2.355 173.442 175.800 -0.005 0.000 1.192 63 F CA -3.336 54.645 58.000 -0.031 0.000 0.980 63 F CB 2.014 41.067 39.000 0.089 0.000 1.448 63 F HN -0.110 7.527 8.300 -1.104 0.000 0.514 64 G N -2.468 106.431 108.800 0.165 0.000 2.618 64 G HA2 0.299 4.580 3.960 0.104 0.000 0.280 64 G HA3 0.299 4.258 3.960 -0.001 0.000 0.280 64 G C -2.571 172.428 174.900 0.166 0.000 1.458 64 G CA 0.047 45.208 45.100 0.100 0.000 1.224 64 G HN -0.239 8.135 8.290 0.139 0.000 0.576 65 F N 5.515 125.678 119.950 0.354 0.000 2.389 65 F HA 0.129 4.952 4.527 0.493 0.000 0.337 65 F C -0.556 175.282 175.800 0.062 0.000 1.112 65 F CA 0.638 58.800 58.000 0.270 0.000 1.192 65 F CB 2.829 41.900 39.000 0.118 0.000 1.185 65 F HN 0.879 9.410 8.300 0.564 0.108 0.552 66 V N 2.253 122.260 119.914 0.155 0.000 2.577 66 V HA 0.217 4.540 4.120 0.049 -0.174 0.294 66 V C -1.166 174.906 176.094 -0.037 0.000 1.052 66 V CA -0.807 61.468 62.300 -0.042 0.000 0.891 66 V CB 2.580 34.201 31.823 -0.336 0.000 1.017 66 V HN 0.376 8.582 8.190 0.213 0.112 0.436 67 T N 9.961 124.578 114.554 0.105 0.000 3.419 67 T HA 0.094 4.656 4.350 0.223 -0.078 0.228 67 T C -0.320 174.584 174.700 0.340 0.000 0.939 67 T CA -2.304 59.915 62.100 0.198 0.000 0.992 67 T CB -1.664 67.284 68.868 0.134 0.000 1.186 67 T HN 0.341 8.645 8.240 0.108 0.000 0.612 68 F N 1.599 121.589 119.950 0.067 0.000 2.239 68 F HA 0.465 5.168 4.527 0.071 -0.133 0.288 68 F C -1.266 174.582 175.800 0.079 0.000 1.225 68 F CA -2.905 55.141 58.000 0.076 0.000 1.162 68 F CB 0.784 39.840 39.000 0.093 0.000 1.484 68 F HN -0.518 7.928 8.300 0.372 0.078 0.512 69 M N -0.318 119.187 119.600 -0.159 0.000 2.362 69 M HA -0.003 4.210 4.480 -0.445 0.000 0.242 69 M C -2.376 173.791 176.300 -0.223 0.000 0.995 69 M CA 0.659 55.797 55.300 -0.269 0.000 0.904 69 M CB 2.766 35.341 32.600 -0.041 0.000 2.202 69 M HN 0.447 8.596 8.290 -0.060 0.105 0.464 70 D N 2.021 122.258 120.400 -0.273 0.000 2.643 70 D HA 0.205 4.802 4.640 -0.072 0.000 0.283 70 D C 0.769 177.016 176.300 -0.088 0.000 1.242 70 D CA -0.554 53.372 54.000 -0.123 0.000 0.863 70 D CB 2.238 42.989 40.800 -0.081 0.000 1.382 70 D HN -0.161 7.976 8.370 -0.390 0.000 0.444 71 Q N 1.369 121.147 119.800 -0.037 0.000 1.927 71 Q HA -0.204 4.121 4.340 -0.025 0.000 0.210 71 Q C 0.018 176.002 176.000 -0.027 0.000 1.001 71 Q CA 2.831 58.620 55.803 -0.024 0.000 0.862 71 Q CB -0.013 28.721 28.738 -0.007 0.000 0.934 71 Q HN 0.438 8.696 8.270 -0.020 0.000 0.420 72 A N -2.983 119.829 122.820 -0.012 0.000 2.411 72 A HA 0.157 4.466 4.320 -0.019 0.000 0.251 72 A C 0.113 177.690 177.584 -0.011 0.000 1.317 72 A CA -0.783 51.244 52.037 -0.015 0.000 0.904 72 A CB -0.579 18.411 19.000 -0.016 0.000 0.993 72 A HN 0.142 8.293 8.150 0.003 0.000 0.504 73 G N 0.853 109.627 108.800 -0.044 0.000 2.900 73 G HA2 -0.391 3.620 3.960 0.086 0.000 0.212 73 G HA3 -0.391 3.326 3.960 -0.404 0.000 0.212 73 G C 0.680 175.622 174.900 0.070 0.000 1.359 73 G CA 2.160 47.202 45.100 -0.095 0.000 0.800 73 G HN -0.520 7.493 8.290 -0.071 0.234 0.680 74 V N 0.258 120.209 119.914 0.062 0.000 2.511 74 V HA -0.466 3.870 4.120 0.360 0.000 0.257 74 V C 1.583 177.745 176.094 0.113 0.000 1.088 74 V CA 3.335 65.750 62.300 0.190 0.000 1.098 74 V CB -0.919 30.977 31.823 0.122 0.000 0.674 74 V HN 0.354 8.513 8.190 -0.052 0.000 0.470 75 D N -0.022 120.398 120.400 0.032 0.000 2.087 75 D HA -0.254 4.382 4.640 -0.008 0.000 0.210 75 D C 2.307 178.543 176.300 -0.106 0.000 0.973 75 D CA 3.211 57.196 54.000 -0.025 0.000 0.882 75 D CB -0.146 40.630 40.800 -0.040 0.000 1.019 75 D HN -0.366 7.869 8.370 0.019 0.146 0.450 76 K N 0.136 120.391 120.400 -0.242 0.000 2.242 76 K HA -0.309 3.753 4.320 -0.429 0.000 0.206 76 K C 2.780 178.988 176.600 -0.653 0.000 1.045 76 K CA 2.401 58.332 56.287 -0.594 0.000 0.930 76 K CB -0.481 31.410 32.500 -1.014 0.000 0.726 76 K HN -0.272 7.871 8.250 -0.179 0.000 0.462 77 V N -1.412 118.366 119.914 -0.226 0.000 2.358 77 V HA -0.437 3.995 4.120 0.521 0.000 0.246 77 V C 1.780 178.004 176.094 0.217 0.000 1.047 77 V CA 4.320 66.803 62.300 0.305 0.000 1.035 77 V CB -0.146 32.050 31.823 0.621 0.000 0.658 77 V HN -0.320 7.777 8.190 -0.085 0.042 0.452 78 L N 0.544 121.831 121.223 0.106 0.000 2.079 78 L HA -0.251 4.156 4.340 0.112 0.000 0.210 78 L C 1.682 178.575 176.870 0.038 0.000 1.081 78 L CA 3.026 57.912 54.840 0.077 0.000 0.752 78 L CB -0.675 41.407 42.059 0.038 0.000 0.896 78 L HN 0.248 8.424 8.230 0.074 0.098 0.433 79 A N -2.288 120.514 122.820 -0.029 0.000 2.042 79 A HA -0.329 3.967 4.320 -0.039 0.000 0.222 79 A C 1.068 178.645 177.584 -0.011 0.000 1.167 79 A CA 2.413 54.419 52.037 -0.053 0.000 0.649 79 A CB -0.472 18.444 19.000 -0.139 0.000 0.809 79 A HN -0.454 7.561 8.150 -0.072 0.092 0.457 80 Q N -4.288 115.538 119.800 0.044 0.000 2.201 80 Q HA 0.199 4.574 4.340 0.058 0.000 0.236 80 Q C 0.928 177.055 176.000 0.212 0.000 0.857 80 Q CA -0.826 55.042 55.803 0.108 0.000 1.025 80 Q CB -0.088 28.714 28.738 0.106 0.000 1.124 80 Q HN -0.286 7.853 8.270 0.060 0.167 0.473 81 S N 0.784 116.572 115.700 0.147 0.000 2.461 81 S HA -0.350 4.213 4.470 0.156 0.000 0.246 81 S C 0.335 175.007 174.600 0.120 0.000 1.007 81 S CA 3.660 61.937 58.200 0.129 0.000 0.976 81 S CB -0.191 63.047 63.200 0.064 0.000 0.763 81 S HN 0.737 8.916 8.310 0.096 0.189 0.508 82 R N -2.756 117.819 120.500 0.125 0.000 2.307 82 R HA 0.233 4.701 4.340 0.078 -0.081 0.200 82 R C 0.370 176.790 176.300 0.200 0.000 0.893 82 R CA -0.607 55.559 56.100 0.110 0.000 1.042 82 R CB 0.464 30.802 30.300 0.064 0.000 1.059 82 R HN -0.365 7.909 8.270 0.117 0.066 0.530 83 H N -0.502 118.623 119.070 0.091 0.000 1.544 83 H HA -0.506 4.214 4.556 0.273 0.000 0.090 83 H C -0.410 174.981 175.328 0.104 0.000 0.587 83 H CA 3.354 59.479 56.048 0.128 0.000 1.892 83 H CB -0.776 28.987 29.762 0.003 0.000 2.244 83 H HN 0.233 8.486 8.280 0.235 0.168 0.960 84 E N -0.580 119.745 120.200 0.208 0.000 7.203 84 E HA -0.368 4.207 4.350 0.082 -0.177 0.437 84 E C -1.021 175.647 176.600 0.115 0.000 0.425 84 E CA 1.372 57.838 56.400 0.110 0.000 0.747 84 E CB -0.276 29.464 29.700 0.067 0.000 0.925 84 E HN 0.003 8.487 8.360 0.239 0.019 0.314 85 L N -0.805 120.476 121.223 0.097 0.000 3.057 85 L HA 0.418 4.813 4.340 0.092 0.000 0.167 85 L C 0.333 177.242 176.870 0.064 0.000 1.379 85 L CA 0.556 55.458 54.840 0.103 0.000 0.945 85 L CB 0.572 42.729 42.059 0.164 0.000 1.828 85 L HN -0.296 7.976 8.230 0.071 0.000 0.540 86 D N 1.261 121.708 120.400 0.078 0.000 3.032 86 D HA 0.047 4.707 4.640 0.033 0.000 0.241 86 D C -0.507 175.712 176.300 -0.134 0.000 1.196 86 D CA 0.215 54.230 54.000 0.024 0.000 0.927 86 D CB -1.846 39.070 40.800 0.194 0.000 1.129 86 D HN 0.151 8.591 8.370 0.116 0.000 0.458 87 S N -4.164 111.482 115.700 -0.089 0.000 3.018 87 S HA -0.378 4.042 4.470 -0.083 0.000 0.274 87 S C -2.075 172.468 174.600 -0.095 0.000 1.300 87 S CA 1.638 59.766 58.200 -0.120 0.000 1.179 87 S CB -0.085 62.980 63.200 -0.226 0.000 1.427 87 S HN 0.086 8.274 8.310 -0.036 0.101 0.668 88 K N -1.653 118.717 120.400 -0.050 0.000 2.394 88 K HA 0.147 4.444 4.320 -0.039 0.000 0.260 88 K C -0.882 175.729 176.600 0.017 0.000 0.967 88 K CA -1.960 54.313 56.287 -0.022 0.000 0.855 88 K CB 0.319 32.818 32.500 -0.002 0.000 1.101 88 K HN -0.405 7.759 8.250 -0.027 0.070 0.433 89 T N 7.308 121.869 114.554 0.011 0.000 3.414 89 T HA 0.020 4.623 4.350 0.082 -0.203 0.304 89 T C 0.136 174.850 174.700 0.024 0.000 1.241 89 T CA -1.126 60.999 62.100 0.042 0.000 1.076 89 T CB -0.527 68.355 68.868 0.023 0.000 1.134 89 T HN 0.346 8.582 8.240 -0.007 0.000 0.759 90 I N 5.690 126.266 120.570 0.011 0.000 3.478 90 I HA -0.449 3.781 4.170 -0.147 -0.149 0.206 90 I C -1.221 174.843 176.117 -0.089 0.000 1.374 90 I CA 1.554 62.766 61.300 -0.146 0.000 0.959 90 I CB 0.411 38.103 38.000 -0.513 0.000 1.603 90 I HN -0.354 7.909 8.210 0.065 -0.013 0.910 91 D N -0.711 119.578 120.400 -0.184 0.000 2.429 91 D HA 0.564 5.469 4.640 -0.010 -0.271 0.255 91 D C -1.848 174.364 176.300 -0.147 0.000 1.257 91 D CA -2.905 51.031 54.000 -0.107 0.000 0.890 91 D CB 2.535 43.252 40.800 -0.139 0.000 1.267 91 D HN 0.113 8.199 8.370 -0.306 0.100 0.521 92 P HA -0.072 4.269 4.420 -0.132 0.000 0.260 92 P C -1.706 175.564 177.300 -0.051 0.000 1.207 92 P CA 0.157 63.276 63.100 0.031 0.000 0.780 92 P CB -1.033 30.923 31.700 0.427 0.000 0.789 93 K N 5.188 125.491 120.400 -0.162 0.000 2.604 93 K HA 0.348 4.648 4.320 -0.034 0.000 0.247 93 K C -1.410 175.200 176.600 0.017 0.000 0.956 93 K CA -1.193 55.048 56.287 -0.077 0.000 0.896 93 K CB 1.487 33.912 32.500 -0.125 0.000 1.131 93 K HN 0.658 8.734 8.250 -0.291 0.000 0.440 94 V N 4.447 124.405 119.914 0.074 0.000 2.837 94 V HA -0.045 4.252 4.120 0.171 -0.074 0.310 94 V C 0.388 176.603 176.094 0.202 0.000 1.059 94 V CA -1.771 60.626 62.300 0.162 0.000 1.004 94 V CB 0.818 32.773 31.823 0.220 0.000 1.045 94 V HN 0.281 8.510 8.190 0.066 0.000 0.465 95 A N 4.383 127.352 122.820 0.250 0.000 5.896 95 A HA -0.373 4.099 4.320 0.253 0.000 0.309 95 A C -1.992 175.822 177.584 0.384 0.000 1.873 95 A CA 1.605 53.799 52.037 0.262 0.000 0.760 95 A CB 0.016 19.126 19.000 0.183 0.000 1.279 95 A HN 0.016 8.319 8.150 0.254 0.000 0.399 96 F N 0.000 119.995 119.950 0.076 0.000 0.000 96 F HA 0.000 4.568 4.527 0.068 0.000 0.000 96 F CA 0.000 58.038 58.000 0.063 0.000 0.000 96 F CB 0.000 39.036 39.000 0.060 0.000 0.000 96 F HN 0.000 8.469 8.300 0.282 0.000 0.000