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 1aab_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKGDPKKPRG KMSSYAFFVQ TSREEHKKKH PDASVNFSEF SKKCSERWKT DATA SEQUENCE MSAKEKGKFE DMAKADKARY EREMKTYIPP KGE 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 K N 0.872 121.254 120.400 -0.030 0.000 3.350 2 K HA 0.217 4.522 4.320 -0.025 0.000 0.167 2 K C -0.719 175.851 176.600 -0.049 0.000 1.058 2 K CA 0.371 56.636 56.287 -0.036 0.000 0.783 2 K CB 1.027 33.501 32.500 -0.043 0.000 0.872 2 K HN -0.242 7.986 8.250 -0.036 0.000 0.561 3 G N 0.419 109.195 108.800 -0.040 0.000 3.430 3 G HA2 0.071 3.994 3.960 -0.063 0.000 0.298 3 G HA3 0.071 3.997 3.960 -0.058 0.000 0.298 3 G C -1.304 173.578 174.900 -0.030 0.000 2.115 3 G CA 0.455 45.525 45.100 -0.050 0.000 0.686 3 G HN -0.434 7.839 8.290 -0.027 0.000 0.404 4 D N 2.889 123.277 120.400 -0.020 0.000 2.357 4 D HA 0.161 4.815 4.640 0.023 0.000 0.242 4 D C -0.394 175.919 176.300 0.021 0.000 1.153 4 D CA -0.864 53.148 54.000 0.020 0.000 0.918 4 D CB 1.133 41.974 40.800 0.070 0.000 1.181 4 D HN -0.091 8.258 8.370 -0.035 0.000 0.435 5 P HA -0.063 4.368 4.420 0.018 0.000 0.261 5 P C -0.594 176.748 177.300 0.069 0.000 1.183 5 P CA 0.900 64.027 63.100 0.045 0.000 0.761 5 P CB 0.001 31.730 31.700 0.048 0.000 0.785 6 K N -4.730 115.684 120.400 0.023 0.000 3.377 6 K HA -0.346 3.965 4.320 -0.014 0.000 0.314 6 K C -0.088 176.479 176.600 -0.055 0.000 1.246 6 K CA 1.523 57.817 56.287 0.011 0.000 0.961 6 K CB -0.904 31.633 32.500 0.062 0.000 1.233 6 K HN 0.220 8.474 8.250 0.005 0.000 0.428 7 K N 1.989 122.321 120.400 -0.114 0.000 2.368 7 K HA 0.118 3.965 4.320 -0.787 0.000 0.282 7 K C -1.171 175.239 176.600 -0.316 0.000 1.035 7 K CA -1.903 54.115 56.287 -0.448 0.000 0.973 7 K CB 0.629 32.865 32.500 -0.440 0.000 0.957 7 K HN -0.631 7.362 8.250 -0.031 0.238 0.474 8 P HA 0.004 4.341 4.420 -0.138 0.000 0.285 8 P C -1.092 176.150 177.300 -0.098 0.000 1.282 8 P CA -0.018 62.961 63.100 -0.202 0.000 0.778 8 P CB 0.694 32.200 31.700 -0.324 0.000 1.222 9 R N -1.660 118.858 120.500 0.028 0.000 2.522 9 R HA 0.179 4.520 4.340 0.001 0.000 0.418 9 R C -1.046 175.290 176.300 0.059 0.000 0.973 9 R CA -0.908 55.202 56.100 0.017 0.000 1.096 9 R CB -0.153 30.116 30.300 -0.052 0.000 1.449 9 R HN 0.223 8.553 8.270 0.100 0.000 0.622 10 G N -0.753 108.161 108.800 0.190 0.000 3.273 10 G HA2 -0.287 3.522 3.960 -0.251 0.000 0.325 10 G HA3 -0.287 3.639 3.960 -0.056 0.000 0.325 10 G C -0.315 174.564 174.900 -0.035 0.000 0.960 10 G CA -0.172 44.912 45.100 -0.026 0.000 0.808 10 G HN -0.107 8.453 8.290 0.451 0.000 0.387 11 K N 1.401 121.744 120.400 -0.096 0.000 2.476 11 K HA -0.365 4.177 4.320 0.135 -0.140 0.273 11 K C 0.508 177.131 176.600 0.038 0.000 1.056 11 K CA 0.056 56.362 56.287 0.030 0.000 1.150 11 K CB -0.763 31.729 32.500 -0.014 0.000 0.838 11 K HN -0.108 7.905 8.250 -0.395 0.000 0.486 12 M N 5.136 124.800 119.600 0.106 0.000 2.250 12 M HA -0.168 4.318 4.480 0.009 0.000 0.325 12 M C 0.339 176.744 176.300 0.175 0.000 1.084 12 M CA 1.286 56.644 55.300 0.096 0.000 1.161 12 M CB 0.597 33.222 32.600 0.042 0.000 1.481 12 M HN 0.056 8.429 8.290 0.138 0.000 0.449 13 S N -0.361 115.396 115.700 0.094 0.000 2.652 13 S HA -0.032 4.494 4.470 0.093 0.000 0.267 13 S C 0.933 175.619 174.600 0.143 0.000 1.201 13 S CA -0.368 57.891 58.200 0.098 0.000 0.996 13 S CB 1.421 64.659 63.200 0.064 0.000 1.054 13 S HN -0.120 8.205 8.310 0.025 0.000 0.561 14 S N 2.101 117.888 115.700 0.145 0.000 2.428 14 S HA -0.204 4.513 4.470 0.208 -0.122 0.230 14 S C 1.522 176.042 174.600 -0.134 0.000 1.014 14 S CA 2.559 60.883 58.200 0.208 0.000 0.957 14 S CB 0.024 63.469 63.200 0.409 0.000 0.784 14 S HN 0.672 9.077 8.310 0.159 0.000 0.499 15 Y N 2.345 122.295 120.300 -0.583 0.000 2.153 15 Y HA -0.238 2.138 4.550 -3.623 0.000 0.289 15 Y C 0.547 175.979 175.900 -0.780 0.000 1.127 15 Y CA 1.967 59.089 58.100 -1.630 0.000 1.131 15 Y CB -0.499 37.225 38.460 -1.227 0.000 0.995 15 Y HN -0.795 7.439 8.280 -0.037 0.024 0.505 16 A N -1.840 120.546 122.820 -0.723 0.000 2.032 16 A HA -0.309 3.446 4.320 -0.942 0.000 0.221 16 A C 2.036 179.380 177.584 -0.400 0.000 1.165 16 A CA 2.787 54.447 52.037 -0.628 0.000 0.645 16 A CB -1.657 17.159 19.000 -0.306 0.000 0.807 16 A HN 0.204 8.122 8.150 -0.387 0.000 0.453 17 F N -2.147 117.599 119.950 -0.341 0.000 2.259 17 F HA -0.290 4.177 4.527 -0.100 0.000 0.298 17 F C 1.314 176.953 175.800 -0.270 0.000 1.088 17 F CA 3.386 61.294 58.000 -0.155 0.000 1.358 17 F CB 0.479 39.520 39.000 0.069 0.000 1.040 17 F HN -0.540 7.608 8.300 -0.033 0.132 0.505 18 F N -0.625 118.968 119.950 -0.596 0.000 2.558 18 F HA -0.214 3.752 4.527 -0.935 0.000 0.298 18 F C 0.560 176.113 175.800 -0.412 0.000 1.119 18 F CA 2.756 60.265 58.000 -0.819 0.000 1.451 18 F CB -0.123 38.320 39.000 -0.929 0.000 1.091 18 F HN -0.270 7.641 8.300 -0.423 0.136 0.563 19 V N 1.423 121.059 119.914 -0.463 0.000 2.346 19 V HA -0.500 3.360 4.120 -0.433 0.000 0.244 19 V C 1.307 177.258 176.094 -0.240 0.000 1.037 19 V CA 4.249 66.305 62.300 -0.408 0.000 1.029 19 V CB -0.335 31.198 31.823 -0.483 0.000 0.663 19 V HN -0.195 7.521 8.190 -0.510 0.169 0.454 20 Q N -0.812 118.853 119.800 -0.225 0.000 2.226 20 Q HA -0.331 3.978 4.340 -0.053 0.000 0.204 20 Q C 1.912 177.836 176.000 -0.127 0.000 0.975 20 Q CA 3.363 59.082 55.803 -0.141 0.000 0.866 20 Q CB -1.014 27.588 28.738 -0.226 0.000 0.915 20 Q HN 0.112 8.205 8.270 -0.294 0.000 0.440 21 T N 1.997 116.445 114.554 -0.177 0.000 2.978 21 T HA -0.143 4.188 4.350 -0.032 0.000 0.262 21 T C 1.708 176.295 174.700 -0.188 0.000 1.063 21 T CA 3.892 65.924 62.100 -0.114 0.000 1.140 21 T CB -0.427 68.435 68.868 -0.009 0.000 0.886 21 T HN -0.581 7.438 8.240 -0.254 0.069 0.470 22 S N 2.974 118.458 115.700 -0.360 0.000 2.428 22 S HA -0.222 4.110 4.470 -0.230 0.000 0.230 22 S C 1.499 176.148 174.600 0.081 0.000 1.014 22 S CA 3.256 61.309 58.200 -0.246 0.000 0.957 22 S CB -0.251 62.687 63.200 -0.436 0.000 0.784 22 S HN -0.243 7.556 8.310 -0.489 0.217 0.499 23 R N 2.184 122.723 120.500 0.066 0.000 2.070 23 R HA -0.400 3.674 4.340 -0.442 0.000 0.233 23 R C 1.986 178.224 176.300 -0.104 0.000 1.137 23 R CA 4.047 60.062 56.100 -0.141 0.000 0.945 23 R CB -0.096 30.097 30.300 -0.179 0.000 0.845 23 R HN 0.421 8.459 8.270 -0.012 0.225 0.430 24 E N -2.462 117.704 120.200 -0.056 0.000 2.160 24 E HA -0.324 4.006 4.350 -0.034 0.000 0.195 24 E C 1.963 178.569 176.600 0.009 0.000 0.991 24 E CA 2.655 59.041 56.400 -0.025 0.000 0.810 24 E CB -0.322 29.369 29.700 -0.015 0.000 0.742 24 E HN -0.635 7.690 8.360 -0.059 0.000 0.466 25 E N -3.515 116.699 120.200 0.024 0.000 2.216 25 E HA -0.160 4.216 4.350 0.043 0.000 0.192 25 E C 2.230 178.882 176.600 0.086 0.000 0.988 25 E CA 1.972 58.402 56.400 0.050 0.000 0.834 25 E CB 0.329 30.056 29.700 0.044 0.000 0.772 25 E HN -0.749 7.511 8.360 0.007 0.104 0.479 26 H N 0.719 119.761 119.070 -0.048 0.000 2.512 26 H HA -0.013 4.527 4.556 -0.027 0.000 0.279 26 H C 1.506 176.777 175.328 -0.096 0.000 0.999 26 H CA 2.106 58.078 56.048 -0.127 0.000 1.283 26 H CB 0.398 29.996 29.762 -0.274 0.000 1.421 26 H HN 0.074 8.192 8.280 0.129 0.239 0.554 27 K N -0.814 119.627 120.400 0.068 0.000 2.442 27 K HA -0.170 4.171 4.320 0.034 0.000 0.198 27 K C 0.967 177.557 176.600 -0.017 0.000 1.042 27 K CA 1.916 58.215 56.287 0.020 0.000 0.958 27 K CB -0.315 32.187 32.500 0.004 0.000 0.766 27 K HN 0.017 8.158 8.250 0.069 0.150 0.474 28 K N -2.954 117.447 120.400 0.002 0.000 2.432 28 K HA -0.091 4.227 4.320 -0.003 0.000 0.196 28 K C 0.265 176.861 176.600 -0.006 0.000 1.038 28 K CA 0.848 57.138 56.287 0.005 0.000 0.986 28 K CB -0.010 32.504 32.500 0.024 0.000 0.782 28 K HN -0.666 7.415 8.250 0.020 0.181 0.485 29 K N -4.359 116.040 120.400 -0.002 0.000 3.506 29 K HA 0.154 4.420 4.320 -0.089 0.000 0.166 29 K C -1.578 174.870 176.600 -0.254 0.000 1.003 29 K CA 0.127 56.368 56.287 -0.076 0.000 0.832 29 K CB -0.214 32.245 32.500 -0.067 0.000 0.733 29 K HN -0.372 7.729 8.250 0.012 0.156 0.471 30 H N -0.422 118.452 119.070 -0.327 0.000 2.696 30 H HA 0.358 4.773 4.556 -0.235 0.000 0.221 30 H C -1.895 173.311 175.328 -0.203 0.000 1.399 30 H CA -1.278 54.543 56.048 -0.379 0.000 1.408 30 H CB 1.673 30.799 29.762 -1.060 0.000 1.853 30 H HN -0.098 8.116 8.280 -0.110 0.000 0.546 31 P HA 0.024 4.433 4.420 -0.019 0.000 0.224 31 P C -0.272 177.024 177.300 -0.007 0.000 1.157 31 P CA 1.087 64.170 63.100 -0.028 0.000 0.799 31 P CB 0.296 31.974 31.700 -0.037 0.000 0.809 32 D N -3.264 117.131 120.400 -0.008 0.000 2.305 32 D HA -0.160 4.483 4.640 0.004 0.000 0.206 32 D C 1.890 178.214 176.300 0.041 0.000 0.974 32 D CA 0.914 54.919 54.000 0.008 0.000 0.871 32 D CB -0.689 40.108 40.800 -0.005 0.000 0.947 32 D HN -0.084 8.236 8.370 -0.032 0.031 0.516 33 A N 0.124 122.996 122.820 0.087 0.000 1.902 33 A HA -0.317 4.072 4.320 0.116 0.000 0.217 33 A C -0.148 177.470 177.584 0.056 0.000 1.181 33 A CA 1.905 54.022 52.037 0.132 0.000 0.623 33 A CB -0.150 19.042 19.000 0.320 0.000 0.818 33 A HN 0.236 8.439 8.150 0.087 0.000 0.443 34 S N -4.873 110.852 115.700 0.041 0.000 2.723 34 S HA -0.417 4.043 4.470 -0.016 0.000 0.261 34 S C -0.994 173.544 174.600 -0.104 0.000 1.294 34 S CA 1.250 59.440 58.200 -0.017 0.000 1.467 34 S CB -0.772 62.426 63.200 -0.004 0.000 1.849 34 S HN -0.451 7.904 8.310 0.074 0.000 0.672 35 V N -3.045 116.764 119.914 -0.175 0.000 5.702 35 V HA -0.354 3.557 4.120 -0.348 0.000 0.268 35 V C -0.331 175.602 176.094 -0.269 0.000 0.689 35 V CA 0.865 62.922 62.300 -0.405 0.000 0.965 35 V CB -1.603 29.717 31.823 -0.839 0.000 1.107 35 V HN -0.049 7.930 8.190 -0.081 0.162 0.434 36 N N 3.959 122.592 118.700 -0.112 0.000 2.362 36 N HA -0.039 4.747 4.740 0.076 0.000 0.204 36 N C -0.287 175.303 175.510 0.134 0.000 1.166 36 N CA -0.201 52.867 53.050 0.030 0.000 0.831 36 N CB 0.286 38.797 38.487 0.039 0.000 1.008 36 N HN 0.370 8.700 8.380 -0.084 0.000 0.472 37 F N -2.192 117.767 119.950 0.014 0.000 2.969 37 F HA -0.291 4.275 4.527 0.065 0.000 0.273 37 F C -0.900 174.917 175.800 0.027 0.000 0.986 37 F CA 1.340 59.355 58.000 0.027 0.000 0.926 37 F CB -1.783 37.211 39.000 -0.010 0.000 0.887 37 F HN -0.059 7.890 8.300 -0.404 0.109 0.816 38 S N -5.287 110.474 115.700 0.102 0.000 2.671 38 S HA 0.031 4.555 4.470 0.089 0.000 0.231 38 S C -0.752 173.880 174.600 0.052 0.000 0.882 38 S CA 0.265 58.514 58.200 0.082 0.000 1.476 38 S CB 1.505 64.751 63.200 0.077 0.000 1.257 38 S HN -0.393 7.942 8.310 0.041 0.000 0.633 39 E N -1.841 118.385 120.200 0.043 0.000 2.626 39 E HA 0.044 4.416 4.350 0.037 0.000 0.194 39 E C -0.349 176.283 176.600 0.053 0.000 0.950 39 E CA 0.568 56.995 56.400 0.045 0.000 1.583 39 E CB 0.553 30.286 29.700 0.054 0.000 1.881 39 E HN -0.288 8.093 8.360 0.035 0.000 0.979 40 F N 1.688 121.542 119.950 -0.160 0.000 2.148 40 F HA 0.037 4.454 4.527 -0.184 0.000 0.285 40 F C 0.505 176.207 175.800 -0.164 0.000 1.092 40 F CA 1.838 59.691 58.000 -0.245 0.000 1.218 40 F CB 0.343 39.036 39.000 -0.512 0.000 1.059 40 F HN -0.274 8.062 8.300 0.060 0.000 0.490 41 S N -0.092 115.450 115.700 -0.264 0.000 2.402 41 S HA -0.434 3.800 4.470 -0.393 0.000 0.233 41 S C 2.132 176.679 174.600 -0.089 0.000 1.030 41 S CA 3.180 61.254 58.200 -0.209 0.000 1.003 41 S CB -1.041 62.173 63.200 0.025 0.000 0.813 41 S HN 0.246 8.515 8.310 -0.069 0.000 0.477 42 K N 1.058 121.420 120.400 -0.064 0.000 2.147 42 K HA -0.255 4.072 4.320 0.011 0.000 0.205 42 K C 2.202 178.769 176.600 -0.056 0.000 1.049 42 K CA 2.983 59.256 56.287 -0.023 0.000 0.936 42 K CB -0.322 32.175 32.500 -0.005 0.000 0.722 42 K HN 0.225 8.420 8.250 -0.055 0.022 0.446 43 K N -0.835 119.481 120.400 -0.140 0.000 2.044 43 K HA -0.214 4.074 4.320 -0.052 0.000 0.204 43 K C 2.400 178.921 176.600 -0.131 0.000 1.049 43 K CA 2.864 59.071 56.287 -0.133 0.000 0.945 43 K CB 0.127 32.524 32.500 -0.172 0.000 0.724 43 K HN -0.146 7.849 8.250 -0.199 0.136 0.440 44 C N -1.923 117.205 119.300 -0.287 0.000 2.413 44 C HA -0.406 4.094 4.460 0.066 0.000 0.277 44 C C 1.765 176.928 174.990 0.289 0.000 1.265 44 C CA 4.499 63.516 59.018 -0.002 0.000 1.752 44 C CB -0.423 27.204 27.740 -0.187 0.000 1.998 44 C HN 0.048 7.874 8.230 -0.571 0.062 0.489 45 S N -0.299 115.514 115.700 0.188 0.000 2.359 45 S HA -0.414 3.786 4.470 -0.450 0.000 0.224 45 S C 1.564 176.144 174.600 -0.034 0.000 1.035 45 S CA 3.595 61.754 58.200 -0.068 0.000 1.018 45 S CB -0.375 62.761 63.200 -0.107 0.000 0.876 45 S HN 0.261 8.524 8.310 0.122 0.120 0.448 46 E N -0.142 120.055 120.200 -0.005 0.000 2.401 46 E HA -0.190 4.140 4.350 -0.033 0.000 0.199 46 E C 1.518 178.128 176.600 0.017 0.000 1.023 46 E CA 1.798 58.194 56.400 -0.008 0.000 0.859 46 E CB 0.071 29.770 29.700 -0.001 0.000 0.780 46 E HN -0.683 7.675 8.360 -0.003 0.000 0.523 47 R N -2.553 117.997 120.500 0.085 0.000 2.334 47 R HA 0.021 4.414 4.340 0.088 0.000 0.212 47 R C 0.129 176.439 176.300 0.017 0.000 0.897 47 R CA 0.491 56.676 56.100 0.141 0.000 1.056 47 R CB 0.910 31.394 30.300 0.307 0.000 1.046 47 R HN -0.274 7.924 8.270 0.116 0.142 0.513 48 W N 0.538 121.628 121.300 -0.350 0.000 2.846 48 W HA 0.046 4.027 4.660 -1.131 0.000 0.273 48 W C 0.636 176.893 176.519 -0.437 0.000 1.081 48 W CA 1.927 58.837 57.345 -0.724 0.000 1.692 48 W CB 1.492 30.555 29.460 -0.661 0.000 1.106 48 W HN -0.162 7.875 8.180 0.087 0.195 0.577 49 K N -1.758 118.472 120.400 -0.284 0.000 2.444 49 K HA -0.372 3.615 4.320 -0.555 0.000 0.200 49 K C 1.312 177.718 176.600 -0.324 0.000 1.045 49 K CA 2.655 58.724 56.287 -0.363 0.000 0.934 49 K CB -0.671 31.735 32.500 -0.157 0.000 0.756 49 K HN -0.301 7.948 8.250 -0.002 0.000 0.477 50 T N -3.723 110.670 114.554 -0.268 0.000 2.976 50 T HA -0.067 4.188 4.350 -0.159 0.000 0.257 50 T C 0.561 175.130 174.700 -0.219 0.000 1.051 50 T CA 0.779 62.765 62.100 -0.189 0.000 1.141 50 T CB 0.764 69.567 68.868 -0.108 0.000 0.881 50 T HN -0.299 7.697 8.240 -0.249 0.095 0.461 51 M N 0.991 120.413 119.600 -0.298 0.000 2.150 51 M HA -0.277 4.113 4.480 -0.151 0.000 0.278 51 M C 0.241 176.378 176.300 -0.272 0.000 1.213 51 M CA 1.900 57.044 55.300 -0.260 0.000 1.147 51 M CB 0.530 32.936 32.600 -0.323 0.000 1.371 51 M HN -0.523 7.448 8.290 -0.364 0.100 0.444 52 S N 0.027 115.613 115.700 -0.189 0.000 2.654 52 S HA 0.213 4.582 4.470 -0.167 0.000 0.283 52 S C 0.387 174.880 174.600 -0.178 0.000 1.180 52 S CA -0.747 57.357 58.200 -0.159 0.000 1.021 52 S CB 1.513 64.659 63.200 -0.090 0.000 1.018 52 S HN 0.040 8.425 8.310 -0.136 -0.157 0.532 53 A N 3.886 126.616 122.820 -0.150 0.000 2.076 53 A HA -0.227 3.986 4.320 -0.178 0.000 0.220 53 A C 1.253 178.794 177.584 -0.071 0.000 1.160 53 A CA 2.849 54.810 52.037 -0.126 0.000 0.653 53 A CB -0.355 18.593 19.000 -0.087 0.000 0.801 53 A HN 0.600 8.671 8.150 -0.132 0.000 0.455 54 K N -2.702 117.664 120.400 -0.058 0.000 2.002 54 K HA -0.334 3.973 4.320 -0.023 0.000 0.209 54 K C 2.546 179.143 176.600 -0.006 0.000 1.048 54 K CA 3.534 59.804 56.287 -0.028 0.000 0.930 54 K CB -0.413 32.072 32.500 -0.025 0.000 0.714 54 K HN 0.083 8.249 8.250 -0.069 0.043 0.438 55 E N -0.932 119.268 120.200 0.000 0.000 2.072 55 E HA -0.262 4.124 4.350 0.059 0.000 0.191 55 E C 2.497 179.214 176.600 0.194 0.000 0.985 55 E CA 2.674 59.122 56.400 0.080 0.000 0.801 55 E CB -0.065 29.697 29.700 0.104 0.000 0.750 55 E HN -0.555 7.787 8.360 -0.031 0.000 0.452 56 K N -2.653 117.779 120.400 0.054 0.000 2.555 56 K HA -0.165 4.466 4.320 0.520 0.000 0.193 56 K C 2.052 178.776 176.600 0.207 0.000 1.032 56 K CA 1.798 58.146 56.287 0.101 0.000 1.004 56 K CB -0.552 31.633 32.500 -0.524 0.000 0.804 56 K HN 0.025 8.219 8.250 -0.093 0.000 0.496 57 G N -0.339 108.521 108.800 0.100 0.000 2.395 57 G HA2 -0.152 3.848 3.960 0.066 0.000 0.214 57 G HA3 -0.152 3.900 3.960 0.022 -0.079 0.214 57 G C 0.512 175.445 174.900 0.055 0.000 1.177 57 G CA 1.466 46.603 45.100 0.062 0.000 0.794 57 G HN -0.680 7.482 8.290 0.060 0.164 0.532 58 K N 1.272 121.671 120.400 -0.001 0.000 2.283 58 K HA -0.276 4.002 4.320 -0.070 0.000 0.202 58 K C 2.293 178.829 176.600 -0.106 0.000 1.048 58 K CA 2.418 58.645 56.287 -0.100 0.000 0.948 58 K CB -0.656 31.719 32.500 -0.209 0.000 0.742 58 K HN -0.733 7.515 8.250 -0.002 0.000 0.458 59 F N -0.810 119.207 119.950 0.112 0.000 2.367 59 F HA -0.020 4.543 4.527 0.059 0.000 0.298 59 F C 1.810 177.627 175.800 0.028 0.000 1.094 59 F CA 1.968 60.048 58.000 0.134 0.000 1.409 59 F CB -0.007 39.236 39.000 0.404 0.000 1.064 59 F HN -0.655 7.647 8.300 0.213 0.126 0.528 60 E N -0.788 119.554 120.200 0.236 0.000 2.274 60 E HA -0.291 4.147 4.350 0.147 0.000 0.194 60 E C 1.733 178.338 176.600 0.008 0.000 0.996 60 E CA 3.102 59.579 56.400 0.127 0.000 0.840 60 E CB -0.541 29.232 29.700 0.122 0.000 0.772 60 E HN -0.601 7.735 8.360 0.243 0.170 0.491 61 D N -0.386 120.001 120.400 -0.022 0.000 2.249 61 D HA -0.100 4.512 4.640 -0.047 0.000 0.205 61 D C 2.037 178.251 176.300 -0.144 0.000 0.962 61 D CA 2.483 56.444 54.000 -0.066 0.000 0.860 61 D CB 0.222 40.988 40.800 -0.057 0.000 0.955 61 D HN -0.483 7.728 8.370 0.007 0.164 0.505 62 M N -0.089 119.367 119.600 -0.241 0.000 2.160 62 M HA -0.279 4.021 4.480 -0.301 0.000 0.264 62 M C 1.787 177.613 176.300 -0.790 0.000 1.073 62 M CA 3.601 58.606 55.300 -0.492 0.000 1.142 62 M CB 0.187 32.429 32.600 -0.597 0.000 1.358 62 M HN -0.594 7.463 8.290 -0.171 0.131 0.422 63 A N -2.329 120.015 122.820 -0.795 0.000 2.024 63 A HA -0.333 3.630 4.320 -0.596 0.000 0.220 63 A C 1.378 178.865 177.584 -0.162 0.000 1.164 63 A CA 3.183 54.939 52.037 -0.470 0.000 0.643 63 A CB -0.967 17.964 19.000 -0.114 0.000 0.806 63 A HN 0.186 7.994 8.150 -0.571 0.000 0.451 64 K N -1.591 118.726 120.400 -0.138 0.000 2.103 64 K HA -0.230 4.073 4.320 -0.028 0.000 0.204 64 K C 1.704 178.280 176.600 -0.040 0.000 1.052 64 K CA 2.612 58.865 56.287 -0.056 0.000 0.945 64 K CB -0.122 32.354 32.500 -0.040 0.000 0.722 64 K HN -0.545 7.476 8.250 -0.173 0.125 0.443 65 A N -1.359 121.417 122.820 -0.073 0.000 1.969 65 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 65 A C 1.950 179.552 177.584 0.030 0.000 1.169 65 A CA 2.830 54.854 52.037 -0.023 0.000 0.635 65 A CB -0.691 18.288 19.000 -0.035 0.000 0.810 65 A HN -0.369 7.587 8.150 -0.139 0.111 0.445 66 D N -1.888 118.537 120.400 0.042 0.000 2.183 66 D HA -0.308 4.434 4.640 0.170 0.000 0.203 66 D C 1.714 178.098 176.300 0.140 0.000 0.969 66 D CA 3.414 57.510 54.000 0.160 0.000 0.842 66 D CB 0.057 41.063 40.800 0.342 0.000 0.957 66 D HN 0.045 8.276 8.370 -0.055 0.106 0.484 67 K N -1.057 119.393 120.400 0.084 0.000 2.103 67 K HA -0.345 4.017 4.320 0.070 0.000 0.207 67 K C 1.642 178.307 176.600 0.110 0.000 1.048 67 K CA 3.276 59.607 56.287 0.072 0.000 0.930 67 K CB 0.013 32.525 32.500 0.021 0.000 0.716 67 K HN -0.354 7.791 8.250 0.043 0.131 0.444 68 A N -2.704 120.166 122.820 0.084 0.000 1.968 68 A HA -0.142 4.228 4.320 0.083 0.000 0.217 68 A C 2.233 179.874 177.584 0.096 0.000 1.169 68 A CA 2.570 54.655 52.037 0.080 0.000 0.638 68 A CB -0.555 18.476 19.000 0.051 0.000 0.812 68 A HN -0.700 7.378 8.150 0.063 0.110 0.446 69 R N -1.601 118.961 120.500 0.103 0.000 2.092 69 R HA -0.299 4.076 4.340 0.058 0.000 0.231 69 R C 2.062 178.417 176.300 0.092 0.000 1.119 69 R CA 1.931 58.083 56.100 0.087 0.000 0.970 69 R CB -0.658 29.699 30.300 0.094 0.000 0.864 69 R HN -0.645 7.589 8.270 0.106 0.099 0.440 70 Y N 0.822 121.134 120.300 0.020 0.000 2.165 70 Y HA -0.421 4.124 4.550 -0.008 0.000 0.286 70 Y C 1.557 177.459 175.900 0.002 0.000 1.155 70 Y CA 3.732 61.835 58.100 0.004 0.000 1.164 70 Y CB -0.043 38.421 38.460 0.007 0.000 0.978 70 Y HN 0.186 8.606 8.280 0.254 0.013 0.513 71 E N -3.125 117.203 120.200 0.213 0.000 2.285 71 E HA -0.289 4.123 4.350 0.104 0.000 0.194 71 E C 1.548 178.157 176.600 0.016 0.000 0.997 71 E CA 1.888 58.358 56.400 0.117 0.000 0.845 71 E CB -0.247 29.541 29.700 0.146 0.000 0.782 71 E HN -0.745 7.777 8.360 0.271 0.000 0.491 72 R N -1.508 119.002 120.500 0.016 0.000 2.193 72 R HA -0.126 4.219 4.340 0.009 0.000 0.213 72 R C 2.529 178.813 176.300 -0.026 0.000 1.055 72 R CA 2.277 58.379 56.100 0.003 0.000 0.995 72 R CB 0.245 30.555 30.300 0.018 0.000 0.893 72 R HN -0.438 7.718 8.270 0.044 0.140 0.459 73 E N 0.080 120.235 120.200 -0.074 0.000 2.216 73 E HA -0.192 4.132 4.350 -0.044 0.000 0.192 73 E C 1.322 177.876 176.600 -0.078 0.000 0.988 73 E CA 2.456 58.802 56.400 -0.090 0.000 0.834 73 E CB -0.051 29.552 29.700 -0.161 0.000 0.772 73 E HN -0.274 7.887 8.360 -0.097 0.141 0.479 74 M N -3.541 115.990 119.600 -0.117 0.000 2.539 74 M HA -0.192 4.284 4.480 -0.006 0.000 0.261 74 M C 0.917 177.225 176.300 0.013 0.000 1.069 74 M CA 0.015 55.288 55.300 -0.046 0.000 1.081 74 M CB -1.004 31.556 32.600 -0.065 0.000 1.412 74 M HN -0.678 7.514 8.290 -0.163 0.000 0.482 75 K N -3.080 117.320 120.400 0.001 0.000 2.525 75 K HA -0.071 4.256 4.320 0.011 0.000 0.192 75 K C 0.766 177.374 176.600 0.013 0.000 1.029 75 K CA 1.266 57.558 56.287 0.009 0.000 1.029 75 K CB 0.158 32.661 32.500 0.005 0.000 0.814 75 K HN -0.491 7.684 8.250 -0.015 0.065 0.503 76 T N -3.947 110.624 114.554 0.029 0.000 3.191 76 T HA 0.095 4.450 4.350 0.008 0.000 0.285 76 T C 0.020 174.754 174.700 0.057 0.000 0.887 76 T CA -0.176 61.941 62.100 0.028 0.000 0.881 76 T CB 1.039 69.921 68.868 0.024 0.000 1.217 76 T HN -0.302 7.864 8.240 0.041 0.098 0.591 77 Y N 4.608 124.876 120.300 -0.053 0.000 2.392 77 Y HA -0.242 4.278 4.550 -0.049 0.000 0.249 77 Y C -0.147 175.730 175.900 -0.039 0.000 1.032 77 Y CA 2.508 60.576 58.100 -0.054 0.000 1.040 77 Y CB 0.545 38.959 38.460 -0.077 0.000 1.029 77 Y HN -0.905 7.467 8.280 0.153 0.000 0.470 78 I N -2.578 117.799 120.570 -0.321 0.000 7.623 78 I HA -0.272 3.772 4.170 -0.211 0.000 0.126 78 I C -2.229 173.566 176.117 -0.536 0.000 1.671 78 I CA -0.411 60.687 61.300 -0.338 0.000 2.292 78 I CB -0.833 37.079 38.000 -0.146 0.000 3.366 78 I HN -0.001 8.261 8.210 0.087 0.000 0.240 79 P HA 0.211 4.328 4.420 -0.504 0.000 0.273 79 P C -1.947 175.226 177.300 -0.213 0.000 1.250 79 P CA -1.326 61.515 63.100 -0.432 0.000 0.793 79 P CB -0.229 31.306 31.700 -0.275 0.000 1.011 80 P HA 0.005 4.370 4.420 -0.091 0.000 0.317 80 P C 0.600 177.859 177.300 -0.067 0.000 1.316 80 P CA -0.473 62.572 63.100 -0.092 0.000 0.744 80 P CB 0.601 32.261 31.700 -0.068 0.000 1.521 81 K N -0.043 120.329 120.400 -0.047 0.000 3.225 81 K HA -0.147 4.153 4.320 -0.033 0.000 0.282 81 K C 0.287 176.872 176.600 -0.025 0.000 1.060 81 K CA 0.375 56.642 56.287 -0.033 0.000 1.186 81 K CB -2.025 30.460 32.500 -0.026 0.000 1.214 81 K HN 0.314 8.538 8.250 -0.044 0.000 0.428 82 G N -0.671 108.112 108.800 -0.029 0.000 2.353 82 G HA2 -0.407 3.544 3.960 -0.014 0.000 0.258 82 G HA3 -0.407 3.546 3.960 -0.011 0.000 0.258 82 G C -1.184 173.708 174.900 -0.014 0.000 1.013 82 G CA 1.148 46.238 45.100 -0.016 0.000 0.622 82 G HN 0.050 8.191 8.290 -0.041 0.125 0.535 83 E N 0.000 120.190 120.200 -0.017 0.000 2.725 83 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 83 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 83 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 83 E HN 0.000 8.190 8.360 -0.021 0.158 0.440