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 1r6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDIYKAAVE QLTDEQKNEF KAAFDIFIQD AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDS 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 4.495 4.480 0.026 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 N N 2.580 121.337 118.700 0.095 0.000 2.275 2 N HA 0.221 5.121 4.740 0.267 0.000 0.236 2 N C -0.456 175.167 175.510 0.188 0.000 1.154 2 N CA 0.085 53.273 53.050 0.231 0.000 0.866 2 N CB 0.625 39.274 38.487 0.270 0.000 1.093 2 N HN 0.302 8.727 8.380 0.076 0.000 0.515 3 D N -1.336 119.093 120.400 0.048 0.000 2.317 3 D HA -0.151 4.523 4.640 0.056 0.000 0.211 3 D C 1.523 177.800 176.300 -0.039 0.000 0.966 3 D CA 1.941 55.954 54.000 0.021 0.000 0.876 3 D CB -0.246 40.554 40.800 0.000 0.000 0.927 3 D HN 0.214 8.515 8.370 0.019 0.080 0.519 4 I N -4.200 116.273 120.570 -0.162 0.000 2.361 4 I HA -0.338 3.736 4.170 -0.160 0.000 0.251 4 I C 1.375 177.330 176.117 -0.269 0.000 1.133 4 I CA 2.515 63.657 61.300 -0.262 0.000 1.413 4 I CB -0.902 36.859 38.000 -0.397 0.000 1.073 4 I HN -0.433 7.627 8.210 -0.179 0.043 0.424 5 Y N -0.984 119.300 120.300 -0.027 0.000 2.242 5 Y HA -0.369 4.156 4.550 -0.042 0.000 0.291 5 Y C 2.184 178.058 175.900 -0.042 0.000 1.137 5 Y CA 3.933 62.011 58.100 -0.037 0.000 1.181 5 Y CB -0.634 37.804 38.460 -0.036 0.000 0.989 5 Y HN -0.812 7.256 8.280 -0.321 0.019 0.527 6 K N -2.056 118.411 120.400 0.111 0.000 2.186 6 K HA -0.239 4.107 4.320 0.044 0.000 0.202 6 K C 1.657 178.263 176.600 0.010 0.000 1.052 6 K CA 2.553 58.870 56.287 0.049 0.000 0.965 6 K CB -0.155 32.372 32.500 0.046 0.000 0.746 6 K HN -0.128 8.196 8.250 0.124 0.000 0.457 7 A N -0.754 122.061 122.820 -0.009 0.000 1.933 7 A HA -0.133 4.292 4.320 -0.015 -0.115 0.218 7 A C 1.584 179.152 177.584 -0.028 0.000 1.175 7 A CA 2.707 54.729 52.037 -0.024 0.000 0.628 7 A CB -0.502 18.474 19.000 -0.041 0.000 0.814 7 A HN 0.204 8.166 8.150 -0.014 0.180 0.444 8 A N -2.160 120.638 122.820 -0.036 0.000 1.897 8 A HA -0.214 4.085 4.320 -0.035 0.000 0.215 8 A C 2.063 179.629 177.584 -0.029 0.000 1.181 8 A CA 2.531 54.547 52.037 -0.036 0.000 0.620 8 A CB -0.435 18.538 19.000 -0.044 0.000 0.821 8 A HN -0.539 7.573 8.150 -0.042 0.013 0.443 9 V N -2.120 117.777 119.914 -0.028 0.000 2.759 9 V HA -0.272 3.814 4.120 -0.056 0.000 0.256 9 V C 1.477 177.558 176.094 -0.022 0.000 1.080 9 V CA 2.655 64.932 62.300 -0.039 0.000 1.101 9 V CB -0.379 31.416 31.823 -0.047 0.000 0.698 9 V HN -0.624 7.556 8.190 -0.017 0.000 0.477 10 E N -0.429 119.763 120.200 -0.013 0.000 2.299 10 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 10 E C 0.114 176.711 176.600 -0.005 0.000 0.998 10 E CA 1.519 57.916 56.400 -0.006 0.000 0.851 10 E CB 0.474 30.172 29.700 -0.004 0.000 0.795 10 E HN -0.469 7.739 8.360 -0.014 0.144 0.492 11 Q N -2.264 117.531 119.800 -0.009 0.000 2.106 11 Q HA 0.138 4.477 4.340 -0.001 0.000 0.273 11 Q C -0.686 175.310 176.000 -0.006 0.000 0.853 11 Q CA -0.856 54.943 55.803 -0.006 0.000 1.118 11 Q CB 0.673 29.406 28.738 -0.009 0.000 1.240 11 Q HN -0.572 7.538 8.270 -0.014 0.151 0.445 12 L N -2.466 118.753 121.223 -0.006 0.000 2.475 12 L HA 0.266 4.602 4.340 -0.006 0.000 0.250 12 L C 0.048 176.924 176.870 0.010 0.000 1.224 12 L CA 0.262 55.100 54.840 -0.004 0.000 0.821 12 L CB -0.621 41.428 42.059 -0.016 0.000 1.141 12 L HN -0.556 7.670 8.230 -0.008 0.000 0.494 13 T N -4.787 109.778 114.554 0.018 0.000 2.912 13 T HA 0.126 4.490 4.350 0.023 0.000 0.280 13 T C 0.226 174.953 174.700 0.045 0.000 0.989 13 T CA -1.516 60.601 62.100 0.027 0.000 0.995 13 T CB 1.093 69.977 68.868 0.026 0.000 1.077 13 T HN -0.339 7.911 8.240 0.016 0.000 0.531 14 D N -0.069 120.358 120.400 0.045 0.000 2.178 14 D HA -0.237 4.446 4.640 0.071 0.000 0.202 14 D C 1.804 178.149 176.300 0.074 0.000 0.974 14 D CA 2.847 56.883 54.000 0.059 0.000 0.841 14 D CB 0.249 41.075 40.800 0.044 0.000 0.953 14 D HN 0.272 8.663 8.370 0.035 0.000 0.478 15 E N -1.840 118.396 120.200 0.060 0.000 2.160 15 E HA -0.294 4.090 4.350 0.058 0.000 0.195 15 E C 2.462 179.118 176.600 0.094 0.000 0.991 15 E CA 3.153 59.590 56.400 0.062 0.000 0.810 15 E CB -0.623 29.101 29.700 0.041 0.000 0.742 15 E HN 0.467 8.834 8.360 0.047 0.021 0.466 16 Q N -1.498 118.363 119.800 0.102 0.000 2.083 16 Q HA -0.273 4.174 4.340 0.179 0.000 0.198 16 Q C 2.097 178.231 176.000 0.223 0.000 0.969 16 Q CA 3.203 59.093 55.803 0.145 0.000 0.838 16 Q CB 0.022 28.805 28.738 0.075 0.000 0.900 16 Q HN -0.632 7.568 8.270 0.078 0.117 0.436 17 K N -3.725 116.805 120.400 0.217 0.000 2.362 17 K HA -0.158 4.506 4.320 0.573 0.000 0.200 17 K C 1.407 178.253 176.600 0.410 0.000 1.046 17 K CA 1.627 58.150 56.287 0.393 0.000 0.952 17 K CB -0.665 31.993 32.500 0.264 0.000 0.753 17 K HN -0.700 7.558 8.250 0.150 0.082 0.466 18 N N -1.791 117.060 118.700 0.251 0.000 2.407 18 N HA 0.122 4.956 4.740 0.157 0.000 0.182 18 N C 0.924 176.539 175.510 0.174 0.000 1.079 18 N CA 1.188 54.342 53.050 0.174 0.000 0.882 18 N CB 1.212 39.756 38.487 0.094 0.000 1.106 18 N HN -0.460 7.870 8.380 0.203 0.172 0.461 19 E N 2.619 122.914 120.200 0.157 0.000 2.038 19 E HA -0.324 4.022 4.350 -0.006 0.000 0.195 19 E C 2.244 178.840 176.600 -0.008 0.000 1.000 19 E CA 3.597 60.016 56.400 0.031 0.000 0.803 19 E CB 0.027 29.709 29.700 -0.030 0.000 0.750 19 E HN 0.127 8.488 8.360 0.175 0.104 0.448 20 F N -2.357 117.659 119.950 0.111 0.000 2.234 20 F HA -0.170 4.296 4.527 -0.101 0.000 0.296 20 F C 1.834 178.014 175.800 0.634 0.000 1.089 20 F CA 3.412 61.480 58.000 0.113 0.000 1.343 20 F CB 0.269 39.144 39.000 -0.210 0.000 1.040 20 F HN -0.688 7.894 8.300 0.470 0.000 0.498 21 K N 0.271 121.153 120.400 0.804 0.000 2.152 21 K HA -0.440 4.063 4.320 0.305 0.000 0.206 21 K C 1.757 178.542 176.600 0.308 0.000 1.048 21 K CA 3.174 59.673 56.287 0.354 0.000 0.933 21 K CB -0.435 32.021 32.500 -0.073 0.000 0.721 21 K HN 0.055 8.785 8.250 0.801 0.000 0.447 22 A N -1.544 121.422 122.820 0.243 0.000 1.851 22 A HA -0.385 3.988 4.320 0.088 0.000 0.216 22 A C 1.263 178.935 177.584 0.147 0.000 1.195 22 A CA 3.260 55.378 52.037 0.135 0.000 0.622 22 A CB -0.816 18.226 19.000 0.070 0.000 0.831 22 A HN -0.268 8.008 8.150 0.246 0.022 0.444 23 A N -1.867 121.103 122.820 0.249 0.000 1.930 23 A HA -0.211 4.055 4.320 -0.090 0.000 0.217 23 A C 1.821 179.647 177.584 0.403 0.000 1.175 23 A CA 2.512 54.699 52.037 0.250 0.000 0.627 23 A CB -0.633 18.694 19.000 0.545 0.000 0.815 23 A HN -0.468 7.849 8.150 0.277 0.000 0.443 24 F N -0.664 119.610 119.950 0.540 0.000 2.126 24 F HA -0.483 4.225 4.527 0.302 0.000 0.299 24 F C 1.616 177.500 175.800 0.140 0.000 1.096 24 F CA 4.214 62.437 58.000 0.371 0.000 1.255 24 F CB 0.175 39.443 39.000 0.446 0.000 0.997 24 F HN 0.529 9.197 8.300 0.928 0.189 0.479 25 D N -1.316 119.286 120.400 0.337 0.000 2.097 25 D HA -0.321 4.453 4.640 0.224 0.000 0.197 25 D C 1.638 177.941 176.300 0.006 0.000 0.984 25 D CA 3.690 57.785 54.000 0.159 0.000 0.826 25 D CB 0.868 41.719 40.800 0.085 0.000 0.973 25 D HN 0.010 8.486 8.370 0.351 0.105 0.460 26 I N -4.737 115.763 120.570 -0.118 0.000 2.315 26 I HA -0.333 3.740 4.170 -0.162 0.000 0.248 26 I C 2.682 178.623 176.117 -0.294 0.000 1.117 26 I CA 2.981 64.120 61.300 -0.269 0.000 1.404 26 I CB -0.154 37.574 38.000 -0.455 0.000 1.071 26 I HN -0.816 7.336 8.210 -0.097 0.000 0.419 27 F N -1.430 118.486 119.950 -0.057 0.000 2.293 27 F HA -0.161 4.313 4.527 -0.089 0.000 0.297 27 F C 1.245 176.932 175.800 -0.188 0.000 1.089 27 F CA 2.486 60.406 58.000 -0.133 0.000 1.377 27 F CB 0.361 39.240 39.000 -0.201 0.000 1.051 27 F HN -0.260 7.853 8.300 -0.311 0.000 0.511 28 I N -1.749 118.782 120.570 -0.064 0.000 3.801 28 I HA 0.049 4.164 4.170 -0.092 0.000 0.338 28 I C -0.852 175.264 176.117 -0.002 0.000 1.513 28 I CA -2.008 59.239 61.300 -0.088 0.000 1.197 28 I CB -1.841 36.050 38.000 -0.183 0.000 1.300 28 I HN -0.201 7.788 8.210 -0.066 0.182 0.433 29 Q N 0.038 119.835 119.800 -0.007 0.000 2.033 29 Q HA -0.158 4.185 4.340 0.006 0.000 0.196 29 Q C 0.864 176.865 176.000 0.002 0.000 0.970 29 Q CA 2.309 58.110 55.803 -0.003 0.000 0.828 29 Q CB 0.327 29.052 28.738 -0.021 0.000 0.895 29 Q HN -0.489 7.674 8.270 -0.011 0.100 0.440 30 D N -1.379 119.021 120.400 0.001 0.000 2.340 30 D HA -0.067 4.574 4.640 0.002 0.000 0.220 30 D C -1.263 175.038 176.300 0.001 0.000 1.039 30 D CA 0.720 54.721 54.000 0.002 0.000 0.866 30 D CB -0.311 40.491 40.800 0.003 0.000 0.913 30 D HN 0.343 8.714 8.370 0.001 0.000 0.523 31 A N -0.895 121.925 122.820 -0.001 0.000 2.295 31 A HA 0.106 4.424 4.320 -0.003 0.000 0.318 31 A C -1.469 176.124 177.584 0.014 0.000 1.134 31 A CA -0.417 51.619 52.037 -0.002 0.000 0.827 31 A CB 1.298 20.286 19.000 -0.021 0.000 1.136 31 A HN -0.317 7.656 8.150 -0.002 0.176 0.493 32 E N 0.173 120.383 120.200 0.016 0.000 3.575 32 E HA 0.113 4.482 4.350 0.032 0.000 0.201 32 E C -1.139 175.479 176.600 0.030 0.000 0.999 32 E CA -0.240 56.175 56.400 0.025 0.000 1.315 32 E CB -0.197 29.512 29.700 0.016 0.000 1.146 32 E HN 0.208 8.574 8.360 0.010 0.000 0.453 33 D N -0.545 119.878 120.400 0.040 0.000 2.531 33 D HA 0.143 4.806 4.640 0.037 0.000 0.263 33 D C 0.510 176.858 176.300 0.081 0.000 1.057 33 D CA 0.761 54.788 54.000 0.045 0.000 0.909 33 D CB 1.504 42.323 40.800 0.031 0.000 1.236 33 D HN -0.007 8.387 8.370 0.040 0.000 0.494 34 G N 0.236 109.113 108.800 0.129 0.000 2.237 34 G HA2 -0.266 3.884 3.960 0.316 0.000 0.153 34 G HA3 -0.266 3.799 3.960 0.175 0.000 0.153 34 G C -2.313 172.825 174.900 0.397 0.000 1.039 34 G CA -0.113 45.133 45.100 0.244 0.000 0.719 34 G HN 0.167 8.519 8.290 0.105 0.000 0.491 35 C N -3.720 115.713 119.300 0.221 0.000 3.241 35 C HA 0.549 5.316 4.460 0.315 -0.117 0.348 35 C C -1.653 173.141 174.990 -0.328 0.000 1.180 35 C CA -1.976 57.078 59.018 0.060 0.000 1.273 35 C CB 3.115 30.889 27.740 0.056 0.000 1.620 35 C HN -0.659 7.628 8.230 0.096 0.000 0.510 36 I N -2.782 117.426 120.570 -0.603 0.000 3.110 36 I HA 0.279 4.173 4.170 -0.461 0.000 0.314 36 I C -0.924 175.003 176.117 -0.316 0.000 1.020 36 I CA -1.588 59.383 61.300 -0.549 0.000 1.169 36 I CB 1.902 39.456 38.000 -0.744 0.000 1.437 36 I HN 0.361 8.110 8.210 -0.609 0.096 0.595 37 S N 1.109 116.644 115.700 -0.275 0.000 2.411 37 S HA 0.208 4.586 4.470 -0.153 0.000 0.294 37 S C 1.358 175.830 174.600 -0.214 0.000 1.115 37 S CA -1.255 56.827 58.200 -0.197 0.000 1.071 37 S CB 0.040 63.151 63.200 -0.149 0.000 0.967 37 S HN 0.151 8.284 8.310 -0.294 0.000 0.488 38 T N 7.959 122.420 114.554 -0.154 0.000 2.699 38 T HA -0.377 3.895 4.350 -0.130 0.000 0.268 38 T C 1.912 176.545 174.700 -0.112 0.000 1.036 38 T CA 3.349 65.376 62.100 -0.120 0.000 1.147 38 T CB -0.303 68.521 68.868 -0.073 0.000 0.862 38 T HN 0.211 8.373 8.240 -0.130 0.000 0.446 39 K N -0.210 120.131 120.400 -0.099 0.000 2.209 39 K HA -0.151 4.129 4.320 -0.065 0.000 0.204 39 K C 1.190 177.726 176.600 -0.106 0.000 1.048 39 K CA 2.436 58.674 56.287 -0.082 0.000 0.940 39 K CB -0.894 31.568 32.500 -0.062 0.000 0.729 39 K HN 0.289 8.477 8.250 -0.094 0.006 0.451 40 E N -1.284 118.819 120.200 -0.162 0.000 2.419 40 E HA 0.099 4.360 4.350 -0.147 0.000 0.190 40 E C 0.684 177.065 176.600 -0.366 0.000 1.040 40 E CA -0.736 55.533 56.400 -0.218 0.000 0.900 40 E CB -0.370 29.199 29.700 -0.219 0.000 1.054 40 E HN -0.352 7.742 8.360 -0.174 0.162 0.462 41 L N 0.061 121.121 121.223 -0.272 0.000 2.465 41 L HA -0.156 3.938 4.340 -0.410 0.000 0.224 41 L C 0.689 177.471 176.870 -0.147 0.000 1.145 41 L CA 1.513 56.205 54.840 -0.246 0.000 0.834 41 L CB -0.016 41.984 42.059 -0.098 0.000 0.944 41 L HN -0.087 7.833 8.230 -0.192 0.194 0.451 42 G N -1.849 106.884 108.800 -0.113 0.000 2.442 42 G HA2 -0.409 3.539 3.960 -0.020 0.000 0.219 42 G HA3 -0.409 3.530 3.960 -0.037 0.000 0.219 42 G C 0.986 175.875 174.900 -0.018 0.000 1.141 42 G CA 2.182 47.255 45.100 -0.045 0.000 0.763 42 G HN 0.204 8.362 8.290 -0.127 0.056 0.554 43 K N 0.214 120.584 120.400 -0.050 0.000 2.288 43 K HA -0.139 4.253 4.320 0.119 0.000 0.201 43 K C 2.098 178.829 176.600 0.218 0.000 1.048 43 K CA 1.636 57.987 56.287 0.106 0.000 0.956 43 K CB -0.316 32.333 32.500 0.249 0.000 0.746 43 K HN -0.626 7.519 8.250 -0.149 0.016 0.461 44 V N 1.210 121.145 119.914 0.036 0.000 2.302 44 V HA -0.420 4.003 4.120 0.505 0.000 0.243 44 V C 1.817 178.005 176.094 0.156 0.000 1.036 44 V CA 3.782 66.218 62.300 0.226 0.000 1.020 44 V CB -0.042 31.907 31.823 0.211 0.000 0.657 44 V HN -0.329 7.584 8.190 -0.172 0.174 0.453 45 M N 0.104 119.761 119.600 0.094 0.000 2.108 45 M HA -0.516 4.004 4.480 0.067 0.000 0.261 45 M C 1.949 178.279 176.300 0.049 0.000 1.066 45 M CA 4.003 59.342 55.300 0.066 0.000 1.107 45 M CB -0.355 32.275 32.600 0.050 0.000 1.356 45 M HN 0.308 8.636 8.290 0.063 0.000 0.406 46 R N -1.799 118.736 120.500 0.058 0.000 2.096 46 R HA -0.264 4.255 4.340 0.035 -0.158 0.235 46 R C 2.499 178.827 176.300 0.047 0.000 1.127 46 R CA 3.100 59.229 56.100 0.050 0.000 0.968 46 R CB -0.159 30.175 30.300 0.058 0.000 0.861 46 R HN -0.630 7.673 8.270 0.064 0.006 0.440 47 M N -3.096 116.549 119.600 0.074 0.000 2.288 47 M HA -0.205 4.297 4.480 0.036 0.000 0.266 47 M C 1.879 178.173 176.300 -0.010 0.000 1.072 47 M CA 1.906 57.236 55.300 0.050 0.000 1.132 47 M CB -0.523 32.139 32.600 0.102 0.000 1.386 47 M HN -0.851 7.392 8.290 0.113 0.115 0.432 48 L N -3.511 117.695 121.223 -0.027 0.000 2.156 48 L HA -0.127 4.112 4.340 -0.168 0.000 0.208 48 L C 1.139 177.977 176.870 -0.054 0.000 1.095 48 L CA 0.912 55.693 54.840 -0.098 0.000 0.770 48 L CB 0.592 42.585 42.059 -0.110 0.000 0.914 48 L HN -0.034 8.103 8.230 0.014 0.102 0.439 49 G N -3.791 104.999 108.800 -0.018 0.000 2.174 49 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.140 49 G HA3 -0.193 3.759 3.960 -0.014 0.000 0.140 49 G C -1.308 173.595 174.900 0.004 0.000 1.031 49 G CA -0.531 44.564 45.100 -0.008 0.000 0.728 49 G HN -0.273 7.994 8.290 -0.003 0.021 0.496 50 Q N 0.267 120.074 119.800 0.012 0.000 2.372 50 Q HA 0.256 4.604 4.340 0.014 0.000 0.273 50 Q C -1.989 174.023 176.000 0.021 0.000 1.078 50 Q CA -1.429 54.384 55.803 0.017 0.000 0.806 50 Q CB 3.517 32.268 28.738 0.022 0.000 1.332 50 Q HN 0.219 8.390 8.270 0.014 0.107 0.435 51 N N 1.376 120.086 118.700 0.017 0.000 2.918 51 N HA 0.351 5.103 4.740 0.020 0.000 0.270 51 N C -1.644 173.875 175.510 0.014 0.000 1.536 51 N CA -2.555 50.505 53.050 0.017 0.000 0.877 51 N CB -0.695 37.802 38.487 0.015 0.000 1.190 51 N HN 0.253 8.642 8.380 0.015 0.000 0.492 52 P HA 0.216 4.642 4.420 0.011 0.000 0.323 52 P C -1.035 176.270 177.300 0.008 0.000 1.309 52 P CA -0.759 62.348 63.100 0.012 0.000 0.739 52 P CB 0.836 32.545 31.700 0.014 0.000 1.454 53 T N -5.371 109.187 114.554 0.005 0.000 2.937 53 T HA 0.276 4.627 4.350 0.002 0.000 0.283 53 T C -0.321 174.378 174.700 -0.002 0.000 1.012 53 T CA -3.016 59.085 62.100 0.002 0.000 0.997 53 T CB 1.158 70.027 68.868 0.002 0.000 1.136 53 T HN -0.216 8.028 8.240 0.006 0.000 0.551 54 P HA 0.087 4.498 4.420 -0.015 0.000 0.222 54 P C 1.134 178.428 177.300 -0.010 0.000 1.153 54 P CA 2.119 65.212 63.100 -0.011 0.000 0.798 54 P CB 0.188 31.881 31.700 -0.012 0.000 0.796 55 E N -1.712 118.485 120.200 -0.006 0.000 2.170 55 E HA -0.163 4.183 4.350 -0.007 0.000 0.191 55 E C 2.069 178.667 176.600 -0.003 0.000 0.981 55 E CA 2.182 58.579 56.400 -0.005 0.000 0.830 55 E CB -0.288 29.410 29.700 -0.004 0.000 0.775 55 E HN -0.493 7.837 8.360 -0.004 0.027 0.470 56 E N -0.573 119.626 120.200 -0.001 0.000 2.051 56 E HA -0.188 4.163 4.350 0.002 0.000 0.189 56 E C 2.543 179.146 176.600 0.004 0.000 0.979 56 E CA 2.690 59.092 56.400 0.003 0.000 0.803 56 E CB 0.427 30.130 29.700 0.005 0.000 0.761 56 E HN -0.236 8.124 8.360 -0.001 0.000 0.451 57 L N -3.632 117.593 121.223 0.003 0.000 2.083 57 L HA -0.217 4.132 4.340 0.015 0.000 0.209 57 L C 1.918 178.789 176.870 0.001 0.000 1.083 57 L CA 3.522 58.365 54.840 0.006 0.000 0.752 57 L CB -0.909 41.151 42.059 0.001 0.000 0.899 57 L HN 0.066 8.297 8.230 0.001 0.000 0.433 58 Q N -1.331 118.465 119.800 -0.007 0.000 2.124 58 Q HA -0.391 3.939 4.340 -0.016 0.000 0.202 58 Q C 2.027 178.023 176.000 -0.007 0.000 0.977 58 Q CA 3.225 59.020 55.803 -0.012 0.000 0.850 58 Q CB -0.851 27.878 28.738 -0.015 0.000 0.901 58 Q HN -0.439 7.812 8.270 -0.008 0.014 0.429 59 E N -1.006 119.192 120.200 -0.004 0.000 2.031 59 E HA -0.319 4.028 4.350 -0.006 0.000 0.193 59 E C 2.498 179.098 176.600 -0.001 0.000 0.994 59 E CA 3.039 59.437 56.400 -0.003 0.000 0.800 59 E CB -0.626 29.073 29.700 -0.001 0.000 0.752 59 E HN -0.602 7.646 8.360 -0.003 0.111 0.447 60 M N -2.952 116.652 119.600 0.006 0.000 2.279 60 M HA -0.255 4.353 4.480 0.006 -0.124 0.264 60 M C 2.300 178.607 176.300 0.013 0.000 1.062 60 M CA 3.583 58.890 55.300 0.012 0.000 1.099 60 M CB -0.313 32.302 32.600 0.025 0.000 1.394 60 M HN -0.735 7.560 8.290 0.008 0.000 0.426 61 I N 2.093 122.670 120.570 0.012 0.000 2.193 61 I HA -0.516 3.671 4.170 0.029 0.000 0.240 61 I C 1.908 178.023 176.117 -0.004 0.000 1.084 61 I CA 4.342 65.649 61.300 0.011 0.000 1.365 61 I CB -0.202 37.798 38.000 0.000 0.000 1.064 61 I HN -0.394 7.701 8.210 0.008 0.120 0.410 62 D N -1.234 119.160 120.400 -0.010 0.000 2.178 62 D HA -0.291 4.339 4.640 -0.018 0.000 0.201 62 D C 1.408 177.695 176.300 -0.022 0.000 0.980 62 D CA 3.380 57.370 54.000 -0.016 0.000 0.842 62 D CB -0.116 40.674 40.800 -0.016 0.000 0.948 62 D HN -0.224 8.140 8.370 -0.009 0.000 0.472 63 E N -1.943 118.244 120.200 -0.022 0.000 2.047 63 E HA -0.234 4.094 4.350 -0.037 0.000 0.191 63 E C 1.785 178.353 176.600 -0.053 0.000 0.987 63 E CA 2.300 58.679 56.400 -0.034 0.000 0.799 63 E CB 0.518 30.202 29.700 -0.027 0.000 0.752 63 E HN -0.525 7.719 8.360 -0.014 0.107 0.449 64 V N -1.768 118.121 119.914 -0.041 0.000 2.667 64 V HA -0.169 3.893 4.120 -0.096 0.000 0.252 64 V C -0.087 175.978 176.094 -0.048 0.000 1.065 64 V CA 1.309 63.575 62.300 -0.056 0.000 1.083 64 V CB 0.571 32.380 31.823 -0.023 0.000 0.692 64 V HN -0.654 7.523 8.190 -0.022 0.000 0.468 65 D N -0.229 120.154 120.400 -0.029 0.000 2.359 65 D HA -0.099 4.721 4.640 -0.017 -0.189 0.250 65 D C 0.164 176.444 176.300 -0.032 0.000 1.264 65 D CA 0.924 54.910 54.000 -0.023 0.000 0.911 65 D CB 0.189 40.980 40.800 -0.015 0.000 1.056 65 D HN -0.223 8.012 8.370 -0.022 0.122 0.499 66 E N 4.442 124.619 120.200 -0.038 0.000 2.118 66 E HA -0.332 3.988 4.350 -0.051 0.000 0.195 66 E C 0.749 177.333 176.600 -0.027 0.000 0.992 66 E CA 2.074 58.450 56.400 -0.041 0.000 0.804 66 E CB -0.108 29.567 29.700 -0.041 0.000 0.741 66 E HN -0.045 8.380 8.360 -0.037 -0.088 0.458 67 D N -3.663 116.726 120.400 -0.018 0.000 2.262 67 D HA -0.088 4.544 4.640 -0.014 0.000 0.212 67 D C 1.094 177.386 176.300 -0.014 0.000 0.964 67 D CA 0.149 54.141 54.000 -0.013 0.000 0.875 67 D CB 0.475 41.271 40.800 -0.007 0.000 0.996 67 D HN -0.494 7.854 8.370 -0.016 0.012 0.497 68 G N 1.250 110.041 108.800 -0.015 0.000 2.289 68 G HA2 -0.277 3.719 3.960 -0.018 0.000 0.280 68 G HA3 -0.277 3.673 3.960 -0.017 0.000 0.280 68 G C 0.639 175.530 174.900 -0.015 0.000 1.089 68 G CA 0.484 45.574 45.100 -0.016 0.000 0.939 68 G HN -0.531 7.924 8.290 -0.015 -0.174 0.499 69 S N 0.118 115.810 115.700 -0.014 0.000 2.631 69 S HA -0.008 4.455 4.470 -0.012 0.000 0.217 69 S C 1.459 176.046 174.600 -0.021 0.000 0.958 69 S CA -0.058 58.134 58.200 -0.014 0.000 0.920 69 S CB 0.574 63.770 63.200 -0.008 0.000 0.776 69 S HN -0.439 8.228 8.310 -0.012 -0.364 0.517 70 G N 1.636 110.420 108.800 -0.026 0.000 2.143 70 G HA2 -0.354 3.583 3.960 -0.038 0.000 0.248 70 G HA3 -0.354 3.585 3.960 -0.035 0.000 0.248 70 G C -1.638 173.231 174.900 -0.052 0.000 0.991 70 G CA -0.057 45.020 45.100 -0.037 0.000 0.689 70 G HN 0.462 8.658 8.290 -0.024 0.079 0.522 71 T N -3.955 110.571 114.554 -0.048 0.000 2.993 71 T HA 0.632 5.096 4.350 -0.103 -0.176 0.312 71 T C -0.915 173.754 174.700 -0.051 0.000 1.115 71 T CA -2.501 59.559 62.100 -0.067 0.000 1.027 71 T CB 3.276 72.116 68.868 -0.048 0.000 1.116 71 T HN -0.918 7.263 8.240 -0.033 0.039 0.464 72 V N 5.221 125.077 119.914 -0.098 0.000 2.364 72 V HA 0.228 4.660 4.120 0.008 -0.307 0.272 72 V C -0.591 175.544 176.094 0.069 0.000 1.036 72 V CA -1.021 61.252 62.300 -0.046 0.000 0.880 72 V CB 0.767 32.520 31.823 -0.116 0.000 0.991 72 V HN 0.237 8.323 8.190 -0.174 0.000 0.460 73 D N 7.528 128.037 120.400 0.181 0.000 2.383 73 D HA 0.235 5.314 4.640 0.507 -0.134 0.248 73 D C 0.754 177.319 176.300 0.441 0.000 1.170 73 D CA 0.685 54.891 54.000 0.343 0.000 0.977 73 D CB 1.856 42.766 40.800 0.183 0.000 1.120 73 D HN 0.264 9.049 8.370 0.113 -0.347 0.481 74 F N 1.245 121.229 119.950 0.056 0.000 2.216 74 F HA -0.412 4.154 4.527 0.065 0.000 0.300 74 F C 0.809 176.621 175.800 0.018 0.000 1.085 74 F CA 3.681 61.608 58.000 -0.122 0.000 1.326 74 F CB 0.297 39.018 39.000 -0.465 0.000 1.027 74 F HN 0.720 9.157 8.300 0.228 0.000 0.497 75 D N -1.145 119.260 120.400 0.008 0.000 2.117 75 D HA -0.312 4.220 4.640 -0.181 0.000 0.198 75 D C 1.904 178.147 176.300 -0.095 0.000 0.982 75 D CA 3.817 57.766 54.000 -0.086 0.000 0.828 75 D CB -0.599 40.192 40.800 -0.015 0.000 0.967 75 D HN 0.364 8.779 8.370 0.107 0.019 0.464 76 E N -1.125 119.075 120.200 0.001 0.000 2.208 76 E HA -0.278 4.050 4.350 -0.037 0.000 0.193 76 E C 1.943 178.563 176.600 0.034 0.000 0.988 76 E CA 2.686 59.091 56.400 0.008 0.000 0.828 76 E CB -0.284 29.444 29.700 0.046 0.000 0.763 76 E HN -0.153 8.162 8.360 0.059 0.080 0.478 77 F N 1.611 121.462 119.950 -0.166 0.000 2.084 77 F HA -0.237 4.218 4.527 -0.120 0.000 0.296 77 F C 1.521 176.763 175.800 -0.930 0.000 1.111 77 F CA 1.604 59.436 58.000 -0.280 0.000 1.224 77 F CB 0.077 39.117 39.000 0.067 0.000 0.991 77 F HN 0.380 8.573 8.300 0.195 0.224 0.471 78 L N -2.882 117.830 121.223 -0.851 0.000 2.217 78 L HA -0.257 3.125 4.340 -1.597 0.000 0.211 78 L C 2.089 178.618 176.870 -0.569 0.000 1.107 78 L CA 2.233 56.475 54.840 -0.996 0.000 0.783 78 L CB -0.792 40.812 42.059 -0.759 0.000 0.919 78 L HN -0.062 7.788 8.230 -0.634 0.000 0.442 79 V N 0.815 120.521 119.914 -0.347 0.000 2.295 79 V HA -0.541 3.512 4.120 -0.111 0.000 0.246 79 V C 1.870 177.883 176.094 -0.136 0.000 1.049 79 V CA 4.467 66.667 62.300 -0.167 0.000 1.024 79 V CB -0.442 31.315 31.823 -0.111 0.000 0.648 79 V HN -0.410 7.561 8.190 -0.326 0.024 0.447 80 M N -2.067 117.431 119.600 -0.170 0.000 2.192 80 M HA -0.497 3.968 4.480 -0.025 0.000 0.259 80 M C 1.795 178.073 176.300 -0.037 0.000 1.071 80 M CA 3.812 59.068 55.300 -0.073 0.000 1.082 80 M CB -0.292 32.300 32.600 -0.013 0.000 1.373 80 M HN -0.633 7.535 8.290 -0.204 0.000 0.408 81 M N -0.698 118.823 119.600 -0.131 0.000 2.064 81 M HA -0.290 4.266 4.480 0.127 0.000 0.260 81 M C 0.998 177.312 176.300 0.023 0.000 1.073 81 M CA 4.477 59.786 55.300 0.015 0.000 1.124 81 M CB -0.267 32.345 32.600 0.020 0.000 1.326 81 M HN -0.682 7.252 8.290 -0.361 0.140 0.410 82 V N -3.552 116.362 119.914 -0.001 0.000 2.490 82 V HA -0.422 3.707 4.120 0.016 0.000 0.250 82 V C 1.786 177.943 176.094 0.104 0.000 1.061 82 V CA 2.728 65.049 62.300 0.035 0.000 1.064 82 V CB -1.203 30.640 31.823 0.033 0.000 0.670 82 V HN -0.732 7.424 8.190 -0.055 0.000 0.461 83 R N -0.843 119.742 120.500 0.142 0.000 2.105 83 R HA -0.241 4.435 4.340 0.400 -0.096 0.239 83 R C 1.203 177.576 176.300 0.121 0.000 1.135 83 R CA 3.500 59.715 56.100 0.191 0.000 0.967 83 R CB -0.463 29.880 30.300 0.072 0.000 0.861 83 R HN 0.198 8.497 8.270 0.083 0.020 0.442 84 C N -4.120 115.226 119.300 0.077 0.000 2.486 84 C HA -0.186 4.308 4.460 0.058 0.000 0.279 84 C C 1.379 176.397 174.990 0.048 0.000 1.302 84 C CA 2.432 61.486 59.018 0.060 0.000 1.720 84 C CB 0.453 28.228 27.740 0.058 0.000 2.030 84 C HN -0.471 7.694 8.230 0.069 0.106 0.490 85 M N -1.444 118.181 119.600 0.041 0.000 2.067 85 M HA -0.228 4.263 4.480 0.019 0.000 0.260 85 M C -0.063 176.243 176.300 0.009 0.000 1.069 85 M CA 2.432 57.744 55.300 0.020 0.000 1.117 85 M CB 1.005 33.611 32.600 0.010 0.000 1.334 85 M HN -0.548 7.770 8.290 0.047 0.000 0.407 86 K N -3.101 117.302 120.400 0.005 0.000 2.501 86 K HA 0.211 4.524 4.320 -0.012 0.000 0.252 86 K C -2.300 174.306 176.600 0.010 0.000 0.934 86 K CA -1.168 55.104 56.287 -0.026 0.000 0.797 86 K CB 2.110 34.553 32.500 -0.095 0.000 1.270 86 K HN -0.158 7.995 8.250 0.020 0.109 0.431 87 D N 1.375 121.801 120.400 0.043 0.000 1.412 87 D HA 0.059 4.831 4.640 0.221 0.000 0.786 87 D C -0.617 175.752 176.300 0.114 0.000 0.571 87 D CA 1.121 55.224 54.000 0.172 0.000 1.290 87 D CB 0.400 41.355 40.800 0.258 0.000 1.180 87 D HN 0.403 8.784 8.370 0.019 0.000 0.439 88 D N 0.659 121.096 120.400 0.062 0.000 2.995 88 D HA 0.089 4.759 4.640 0.050 0.000 0.289 88 D C -0.043 176.270 176.300 0.021 0.000 1.116 88 D CA 1.125 55.151 54.000 0.043 0.000 0.994 88 D CB 1.249 42.070 40.800 0.036 0.000 1.209 88 D HN 0.045 8.447 8.370 0.053 0.000 0.458 89 S N 0.000 115.708 115.700 0.013 0.000 2.498 89 S HA 0.000 4.471 4.470 0.002 0.000 0.327 89 S CA 0.000 58.202 58.200 0.003 0.000 1.107 89 S CB 0.000 63.203 63.200 0.005 0.000 0.593 89 S HN 0.000 8.321 8.310 0.018 0.000 0.517