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 1ayg_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEQLAKQKGC MACHDLKAKK VGPAYADVAK KYAGRKDAVD YLAGKIKKGG DATA SEQUENCE SGVWGSVPMP PQNVTDAEAK QLAQWILSIK 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 N HA 0.000 4.296 4.740 -0.740 0.000 0.220 1 N C 0.000 175.004 175.510 -0.843 0.000 1.280 1 N CA 0.000 52.547 53.050 -0.838 0.000 0.885 1 N CB 0.000 38.246 38.487 -0.401 0.000 1.341 2 E N -2.899 116.994 120.200 -0.512 0.000 2.586 2 E HA 0.028 4.221 4.350 -0.262 0.000 0.225 2 E C 1.094 177.590 176.600 -0.172 0.000 1.064 2 E CA 0.435 56.679 56.400 -0.260 0.000 1.695 2 E CB 0.016 29.673 29.700 -0.072 0.000 2.917 2 E HN -0.183 7.924 8.360 -0.421 0.000 1.096 3 Q N 1.094 120.796 119.800 -0.163 0.000 2.437 3 Q HA -0.045 4.258 4.340 -0.062 0.000 0.210 3 Q C 1.681 177.611 176.000 -0.116 0.000 0.972 3 Q CA 1.839 57.580 55.803 -0.104 0.000 0.903 3 Q CB -0.362 28.322 28.738 -0.090 0.000 0.967 3 Q HN 0.494 8.654 8.270 -0.184 0.000 0.486 4 L N -3.668 117.439 121.223 -0.193 0.000 2.418 4 L HA -0.115 4.156 4.340 -0.114 0.000 0.218 4 L C 0.356 177.162 176.870 -0.106 0.000 1.125 4 L CA 1.206 55.946 54.840 -0.166 0.000 0.835 4 L CB -0.426 41.487 42.059 -0.243 0.000 0.953 4 L HN -0.278 7.726 8.230 -0.283 0.057 0.454 5 A N -5.060 117.707 122.820 -0.088 0.000 2.308 5 A HA 0.093 4.459 4.320 0.076 0.000 0.217 5 A C -0.729 176.909 177.584 0.089 0.000 1.216 5 A CA 0.644 52.721 52.037 0.066 0.000 0.864 5 A CB 0.055 19.189 19.000 0.224 0.000 0.902 5 A HN -0.382 7.515 8.150 -0.148 0.164 0.499 6 K N -1.305 119.115 120.400 0.033 0.000 2.313 6 K HA -0.046 4.312 4.320 0.062 0.000 0.215 6 K C 1.784 178.396 176.600 0.020 0.000 1.109 6 K CA 2.002 58.312 56.287 0.038 0.000 0.895 6 K CB 0.831 33.345 32.500 0.024 0.000 1.234 6 K HN -0.613 7.456 8.250 -0.009 0.176 0.463 7 Q N -0.874 118.926 119.800 -0.000 0.000 2.197 7 Q HA -0.290 4.050 4.340 -0.001 0.000 0.207 7 Q C 1.700 177.702 176.000 0.002 0.000 0.984 7 Q CA 2.737 58.538 55.803 -0.004 0.000 0.869 7 Q CB -0.395 28.333 28.738 -0.017 0.000 0.906 7 Q HN -0.469 7.794 8.270 -0.012 0.000 0.426 8 K N -0.233 120.170 120.400 0.005 0.000 2.007 8 K HA -0.107 4.216 4.320 0.004 0.000 0.206 8 K C 0.375 176.989 176.600 0.024 0.000 1.047 8 K CA 0.831 57.125 56.287 0.011 0.000 0.937 8 K CB 0.314 32.821 32.500 0.011 0.000 0.718 8 K HN -0.024 8.208 8.250 0.001 0.018 0.438 9 G N -5.209 103.615 108.800 0.041 0.000 2.147 9 G HA2 -0.166 3.823 3.960 0.048 0.000 0.128 9 G HA3 -0.166 3.816 3.960 0.037 0.000 0.128 9 G C 0.200 175.142 174.900 0.071 0.000 1.026 9 G CA -0.413 44.716 45.100 0.048 0.000 0.693 9 G HN -0.163 8.156 8.290 0.048 0.000 0.499 10 C N -0.122 119.238 119.300 0.100 0.000 2.467 10 C HA -0.171 4.347 4.460 0.095 0.000 0.279 10 C C 1.594 176.693 174.990 0.182 0.000 1.347 10 C CA 1.391 60.490 59.018 0.135 0.000 1.748 10 C CB -0.518 27.328 27.740 0.177 0.000 1.977 10 C HN -0.285 8.004 8.230 0.097 0.000 0.501 11 M N -0.172 119.543 119.600 0.192 0.000 2.476 11 M HA -0.252 4.318 4.480 0.150 0.000 0.262 11 M C 2.219 178.563 176.300 0.072 0.000 1.079 11 M CA 2.876 58.269 55.300 0.155 0.000 1.104 11 M CB -0.636 32.064 32.600 0.166 0.000 1.409 11 M HN -0.254 8.142 8.290 0.178 0.000 0.467 12 A N 1.044 123.905 122.820 0.068 0.000 1.917 12 A HA -0.165 4.169 4.320 0.022 0.000 0.219 12 A C 0.322 177.909 177.584 0.005 0.000 1.182 12 A CA 2.477 54.533 52.037 0.032 0.000 0.633 12 A CB -0.397 18.623 19.000 0.034 0.000 0.819 12 A HN -0.282 7.756 8.150 0.083 0.162 0.448 13 C N -2.589 116.725 119.300 0.023 0.000 2.741 13 C HA 0.245 4.642 4.460 -0.105 0.000 0.267 13 C C -1.853 173.003 174.990 -0.223 0.000 1.549 13 C CA -1.320 57.657 59.018 -0.068 0.000 1.772 13 C CB -1.918 25.801 27.740 -0.035 0.000 2.962 13 C HN -0.483 7.790 8.230 0.085 0.008 0.514 14 H N -0.045 118.864 119.070 -0.268 0.000 2.947 14 H HA 0.147 4.390 4.556 -0.521 0.000 0.290 14 H C -2.481 172.573 175.328 -0.456 0.000 1.430 14 H CA -0.266 55.464 56.048 -0.531 0.000 1.189 14 H CB 3.984 33.186 29.762 -0.934 0.000 1.875 14 H HN -0.169 7.901 8.280 -0.044 0.184 0.568 15 D N -3.486 116.629 120.400 -0.475 0.000 3.008 15 D HA 0.105 4.724 4.640 -0.035 0.000 0.264 15 D C 0.196 176.427 176.300 -0.115 0.000 1.035 15 D CA -0.260 53.633 54.000 -0.179 0.000 0.749 15 D CB 1.854 42.587 40.800 -0.111 0.000 2.193 15 D HN 0.060 7.954 8.370 -0.793 0.000 0.466 16 L N 0.991 122.244 121.223 0.050 0.000 1.924 16 L HA -0.330 4.065 4.340 0.092 0.000 0.222 16 L C 0.794 177.659 176.870 -0.008 0.000 1.081 16 L CA 4.186 59.060 54.840 0.057 0.000 0.780 16 L CB 0.014 42.118 42.059 0.075 0.000 0.891 16 L HN 0.567 8.861 8.230 0.108 0.000 0.434 17 K N -4.096 116.298 120.400 -0.009 0.000 3.045 17 K HA 0.152 4.452 4.320 -0.034 0.000 0.211 17 K C -1.230 175.347 176.600 -0.038 0.000 1.141 17 K CA -0.939 55.334 56.287 -0.024 0.000 1.036 17 K CB -0.287 32.210 32.500 -0.005 0.000 0.851 17 K HN -0.098 8.156 8.250 0.008 0.000 0.462 18 A N 0.221 123.002 122.820 -0.064 0.000 3.150 18 A HA 0.153 4.443 4.320 -0.050 0.000 0.328 18 A C -0.314 177.204 177.584 -0.110 0.000 1.104 18 A CA -0.971 51.025 52.037 -0.068 0.000 0.937 18 A CB -0.455 18.512 19.000 -0.054 0.000 1.073 18 A HN -0.801 7.237 8.150 -0.081 0.063 0.497 19 K N 2.151 122.487 120.400 -0.107 0.000 2.405 19 K HA -0.284 3.918 4.320 -0.197 0.000 0.273 19 K C -0.456 176.068 176.600 -0.127 0.000 1.116 19 K CA 1.152 57.358 56.287 -0.136 0.000 1.155 19 K CB -0.920 31.527 32.500 -0.089 0.000 0.858 19 K HN 0.057 8.258 8.250 -0.081 0.000 0.477 20 K N 4.786 125.085 120.400 -0.170 0.000 3.857 20 K HA 0.112 4.374 4.320 -0.096 0.000 0.259 20 K C 0.556 177.068 176.600 -0.147 0.000 1.373 20 K CA 0.247 56.455 56.287 -0.132 0.000 1.484 20 K CB 0.333 32.759 32.500 -0.122 0.000 2.418 20 K HN 0.256 8.363 8.250 -0.238 0.000 0.500 21 V N -0.629 119.178 119.914 -0.177 0.000 2.423 21 V HA 0.085 4.134 4.120 -0.118 0.000 0.233 21 V C 1.050 176.987 176.094 -0.263 0.000 1.067 21 V CA -0.230 61.971 62.300 -0.164 0.000 1.073 21 V CB 0.624 32.374 31.823 -0.122 0.000 0.715 21 V HN 0.045 8.121 8.190 -0.190 0.000 0.485 22 G N -1.407 107.147 108.800 -0.411 0.000 2.588 22 G HA2 0.209 3.889 3.960 -0.467 0.000 0.278 22 G HA3 0.209 3.711 3.960 -0.922 -0.095 0.278 22 G C -2.886 171.451 174.900 -0.938 0.000 1.307 22 G CA -1.251 43.434 45.100 -0.693 0.000 1.016 22 G HN -0.549 7.412 8.290 -0.369 0.108 0.503 23 P HA -0.033 3.801 4.420 -0.976 0.000 0.281 23 P C -1.710 175.039 177.300 -0.919 0.000 1.286 23 P CA -0.712 61.617 63.100 -1.286 0.000 0.772 23 P CB 0.526 30.696 31.700 -2.551 0.000 0.862 24 A N 3.910 126.376 122.820 -0.590 0.000 2.587 24 A HA -0.267 3.894 4.320 -0.487 -0.133 0.233 24 A C 1.330 178.788 177.584 -0.210 0.000 1.049 24 A CA 1.059 52.864 52.037 -0.387 0.000 0.754 24 A CB 0.510 19.379 19.000 -0.219 0.000 0.977 24 A HN 0.182 8.030 8.150 -0.504 0.000 0.509 25 Y N 3.575 123.876 120.300 0.001 0.000 2.102 25 Y HA -0.472 4.063 4.550 -0.024 0.000 0.280 25 Y C 2.276 178.122 175.900 -0.090 0.000 1.178 25 Y CA 3.496 61.552 58.100 -0.073 0.000 1.146 25 Y CB -0.853 37.465 38.460 -0.238 0.000 0.968 25 Y HN -0.053 7.839 8.280 -0.498 0.089 0.504 26 A N -1.555 121.306 122.820 0.068 0.000 1.884 26 A HA -0.435 3.890 4.320 0.008 0.000 0.219 26 A C 1.799 179.416 177.584 0.055 0.000 1.197 26 A CA 3.325 55.379 52.037 0.028 0.000 0.637 26 A CB -1.156 17.850 19.000 0.011 0.000 0.827 26 A HN -0.440 7.747 8.150 0.062 0.000 0.450 27 D N -1.192 119.237 120.400 0.048 0.000 2.149 27 D HA -0.265 4.449 4.640 0.123 0.000 0.198 27 D C 2.254 178.706 176.300 0.253 0.000 0.990 27 D CA 3.755 57.835 54.000 0.132 0.000 0.839 27 D CB -0.492 40.377 40.800 0.115 0.000 0.948 27 D HN -0.616 7.753 8.370 -0.002 0.000 0.460 28 V N -0.305 119.740 119.914 0.218 0.000 2.287 28 V HA -0.475 4.027 4.120 0.636 0.000 0.248 28 V C 1.946 178.236 176.094 0.327 0.000 1.053 28 V CA 3.420 65.950 62.300 0.383 0.000 1.027 28 V CB -0.825 31.201 31.823 0.338 0.000 0.646 28 V HN -0.300 7.840 8.190 0.107 0.114 0.447 29 A N -1.400 121.544 122.820 0.207 0.000 1.933 29 A HA -0.342 4.126 4.320 0.245 0.000 0.218 29 A C 2.233 179.890 177.584 0.122 0.000 1.175 29 A CA 3.026 55.164 52.037 0.169 0.000 0.628 29 A CB -0.581 18.458 19.000 0.066 0.000 0.814 29 A HN -0.173 8.069 8.150 0.154 0.000 0.444 30 K N -0.860 119.588 120.400 0.080 0.000 2.211 30 K HA -0.206 4.128 4.320 0.025 0.000 0.203 30 K C 1.742 178.308 176.600 -0.057 0.000 1.050 30 K CA 1.793 58.096 56.287 0.025 0.000 0.945 30 K CB -0.404 32.115 32.500 0.032 0.000 0.732 30 K HN -0.475 7.746 8.250 0.097 0.088 0.451 31 K N -3.935 116.382 120.400 -0.138 0.000 2.362 31 K HA -0.122 3.972 4.320 -0.376 0.000 0.200 31 K C -0.478 175.652 176.600 -0.783 0.000 1.046 31 K CA 1.263 57.242 56.287 -0.514 0.000 0.952 31 K CB 0.535 32.612 32.500 -0.706 0.000 0.753 31 K HN -0.569 7.545 8.250 -0.008 0.132 0.466 32 Y N -2.616 117.730 120.300 0.076 0.000 2.634 32 Y HA 0.068 4.633 4.550 0.025 0.000 0.340 32 Y C -2.270 173.651 175.900 0.037 0.000 1.058 32 Y CA -1.694 56.438 58.100 0.053 0.000 1.081 32 Y CB 2.882 41.396 38.460 0.090 0.000 1.295 32 Y HN -0.656 7.425 8.280 -0.036 0.177 0.487 33 A N -1.226 121.709 122.820 0.193 0.000 1.481 33 A HA 0.007 4.390 4.320 0.106 0.000 0.235 33 A C -0.507 177.119 177.584 0.070 0.000 0.954 33 A CA 0.633 52.732 52.037 0.104 0.000 0.760 33 A CB 0.318 19.357 19.000 0.066 0.000 0.729 33 A HN 0.020 8.301 8.150 0.218 0.000 0.325 34 G N 1.242 110.077 108.800 0.058 0.000 2.217 34 G HA2 -0.306 3.673 3.960 0.031 0.000 0.246 34 G HA3 -0.306 3.672 3.960 0.030 0.000 0.246 34 G C -0.894 174.025 174.900 0.032 0.000 0.990 34 G CA -0.226 44.896 45.100 0.037 0.000 0.627 34 G HN 0.230 8.558 8.290 0.063 0.000 0.522 35 R N 0.020 120.548 120.500 0.045 0.000 2.698 35 R HA -0.007 4.338 4.340 0.009 0.000 0.266 35 R C 1.303 177.608 176.300 0.007 0.000 1.026 35 R CA 0.195 56.308 56.100 0.021 0.000 1.102 35 R CB 0.739 31.055 30.300 0.025 0.000 0.978 35 R HN -0.125 8.097 8.270 0.073 0.092 0.436 36 K N 0.467 120.863 120.400 -0.007 0.000 2.444 36 K HA -0.068 4.254 4.320 0.004 0.000 0.193 36 K C -0.700 175.897 176.600 -0.005 0.000 1.024 36 K CA 1.345 57.630 56.287 -0.003 0.000 1.077 36 K CB 0.162 32.658 32.500 -0.006 0.000 0.833 36 K HN 0.626 8.867 8.250 -0.015 0.000 0.517 37 D N -0.778 119.613 120.400 -0.016 0.000 2.837 37 D HA 0.148 4.794 4.640 0.011 0.000 0.340 37 D C -1.190 175.114 176.300 0.006 0.000 1.451 37 D CA 0.046 54.045 54.000 -0.001 0.000 0.798 37 D CB 0.308 41.104 40.800 -0.006 0.000 1.169 37 D HN -0.227 8.055 8.370 -0.029 0.070 0.449 38 A N -0.547 122.265 122.820 -0.012 0.000 2.066 38 A HA -0.126 4.128 4.320 -0.111 0.000 0.218 38 A C 1.018 178.590 177.584 -0.021 0.000 1.157 38 A CA 3.103 55.113 52.037 -0.046 0.000 0.670 38 A CB -0.084 18.905 19.000 -0.017 0.000 0.804 38 A HN -0.332 7.816 8.150 -0.004 0.000 0.453 39 V N -1.740 118.177 119.914 0.004 0.000 2.300 39 V HA -0.412 3.706 4.120 -0.004 0.000 0.241 39 V C 1.544 177.642 176.094 0.006 0.000 1.034 39 V CA 3.414 65.716 62.300 0.004 0.000 1.021 39 V CB -0.379 31.451 31.823 0.011 0.000 0.662 39 V HN -0.370 7.797 8.190 0.010 0.028 0.458 40 D N -1.976 118.438 120.400 0.023 0.000 2.144 40 D HA -0.310 4.335 4.640 0.009 0.000 0.199 40 D C 1.851 178.176 176.300 0.041 0.000 0.984 40 D CA 2.982 56.999 54.000 0.027 0.000 0.834 40 D CB -0.201 40.622 40.800 0.038 0.000 0.955 40 D HN 0.124 8.510 8.370 0.026 0.000 0.465 41 Y N -0.003 120.248 120.300 -0.081 0.000 2.089 41 Y HA -0.350 4.161 4.550 -0.065 0.000 0.282 41 Y C 1.482 177.315 175.900 -0.111 0.000 1.139 41 Y CA 3.302 61.340 58.100 -0.104 0.000 1.123 41 Y CB 0.162 38.519 38.460 -0.172 0.000 0.980 41 Y HN -0.551 7.805 8.280 0.143 0.009 0.493 42 L N -1.978 119.138 121.223 -0.179 0.000 1.932 42 L HA -0.548 3.605 4.340 -0.312 0.000 0.217 42 L C 2.019 178.798 176.870 -0.152 0.000 1.077 42 L CA 2.962 57.673 54.840 -0.215 0.000 0.765 42 L CB -0.422 41.573 42.059 -0.107 0.000 0.888 42 L HN -0.571 7.528 8.230 -0.038 0.108 0.433 43 A N -2.977 119.794 122.820 -0.082 0.000 2.054 43 A HA -0.397 3.897 4.320 -0.044 0.000 0.223 43 A C 2.013 179.554 177.584 -0.072 0.000 1.169 43 A CA 2.723 54.727 52.037 -0.055 0.000 0.655 43 A CB -1.153 17.830 19.000 -0.029 0.000 0.812 43 A HN -0.207 7.907 8.150 -0.060 0.000 0.462 44 G N -2.099 106.637 108.800 -0.108 0.000 2.453 44 G HA2 -0.349 3.574 3.960 -0.061 0.000 0.215 44 G HA3 -0.349 3.620 3.960 -0.127 -0.085 0.215 44 G C 1.262 176.090 174.900 -0.121 0.000 1.201 44 G CA 1.901 46.937 45.100 -0.107 0.000 0.784 44 G HN -0.165 7.896 8.290 -0.125 0.154 0.545 45 K N 0.869 121.153 120.400 -0.193 0.000 2.504 45 K HA -0.177 4.086 4.320 -0.095 0.000 0.195 45 K C 1.589 178.154 176.600 -0.058 0.000 1.036 45 K CA 1.014 57.225 56.287 -0.126 0.000 0.984 45 K CB -0.640 31.765 32.500 -0.158 0.000 0.788 45 K HN -0.471 7.597 8.250 -0.303 0.000 0.488 46 I N -0.271 120.263 120.570 -0.060 0.000 2.400 46 I HA -0.371 3.788 4.170 -0.018 0.000 0.248 46 I C 1.277 177.382 176.117 -0.020 0.000 1.109 46 I CA 3.122 64.404 61.300 -0.030 0.000 1.425 46 I CB 0.378 38.360 38.000 -0.031 0.000 1.094 46 I HN -0.412 7.612 8.210 -0.084 0.136 0.425 47 K N -4.192 116.193 120.400 -0.024 0.000 2.444 47 K HA -0.049 4.265 4.320 -0.010 0.000 0.193 47 K C 0.486 177.079 176.600 -0.012 0.000 1.024 47 K CA 1.554 57.832 56.287 -0.015 0.000 1.077 47 K CB -0.066 32.425 32.500 -0.015 0.000 0.833 47 K HN -0.290 7.939 8.250 -0.035 0.000 0.517 48 K N -4.458 115.933 120.400 -0.015 0.000 2.509 48 K HA 0.126 4.444 4.320 -0.003 0.000 0.205 48 K C -0.607 175.993 176.600 -0.000 0.000 1.336 48 K CA 0.097 56.380 56.287 -0.008 0.000 0.912 48 K CB 3.044 35.536 32.500 -0.014 0.000 1.568 48 K HN -0.656 7.404 8.250 -0.023 0.176 0.475 49 G N -3.177 105.621 108.800 -0.003 0.000 2.378 49 G HA2 -0.235 3.842 3.960 0.023 0.000 0.198 49 G HA3 -0.235 3.737 3.960 0.021 0.000 0.198 49 G C -1.503 173.410 174.900 0.022 0.000 1.223 49 G CA -0.761 44.348 45.100 0.016 0.000 1.088 49 G HN -0.659 7.533 8.290 -0.019 0.086 0.530 50 G N -2.570 106.253 108.800 0.039 0.000 2.298 50 G HA2 -0.177 3.807 3.960 0.040 0.000 0.309 50 G HA3 -0.177 3.808 3.960 0.041 0.000 0.309 50 G C -3.352 171.592 174.900 0.074 0.000 1.279 50 G CA -0.458 44.670 45.100 0.047 0.000 1.042 50 G HN -0.450 7.865 8.290 0.042 0.000 0.480 51 S N -0.605 115.145 115.700 0.084 0.000 2.688 51 S HA 0.017 4.582 4.470 0.158 0.000 0.269 51 S C -0.972 173.684 174.600 0.092 0.000 1.060 51 S CA -0.240 58.026 58.200 0.110 0.000 0.844 51 S CB 0.793 64.047 63.200 0.090 0.000 1.095 51 S HN 0.230 8.583 8.310 0.072 0.000 0.466 52 G N 1.876 110.732 108.800 0.093 0.000 2.296 52 G HA2 -0.105 3.980 3.960 0.040 0.000 0.188 52 G HA3 -0.105 3.883 3.960 0.046 0.000 0.188 52 G C -0.545 174.360 174.900 0.007 0.000 1.000 52 G CA 0.419 45.548 45.100 0.049 0.000 0.672 52 G HN 0.209 8.574 8.290 0.125 0.000 0.483 53 V N -1.472 118.443 119.914 0.002 0.000 3.431 53 V HA -0.067 3.927 4.120 -0.210 0.000 0.253 53 V C 0.049 175.849 176.094 -0.491 0.000 1.184 53 V CA 0.602 62.766 62.300 -0.227 0.000 1.104 53 V CB 0.047 31.751 31.823 -0.198 0.000 0.799 53 V HN -0.124 8.067 8.190 0.097 0.057 0.462 54 W N -3.305 118.012 121.300 0.029 0.000 2.702 54 W HA 0.159 4.817 4.660 -0.004 0.000 0.369 54 W C -0.725 175.791 176.519 -0.005 0.000 0.987 54 W CA -0.465 56.882 57.345 0.004 0.000 1.702 54 W CB 1.345 30.803 29.460 -0.003 0.000 1.138 54 W HN -0.273 8.023 8.180 0.193 0.000 0.552 55 G N -1.536 107.351 108.800 0.144 0.000 2.260 55 G HA2 -0.152 3.842 3.960 0.057 0.000 0.250 55 G HA3 -0.152 3.871 3.960 0.104 0.000 0.250 55 G C -0.972 173.973 174.900 0.075 0.000 1.340 55 G CA -0.375 44.780 45.100 0.092 0.000 1.056 55 G HN -0.452 7.842 8.290 0.097 0.054 0.471 56 S N 1.174 116.909 115.700 0.059 0.000 2.511 56 S HA 0.079 4.578 4.470 0.048 0.000 0.214 56 S C -0.060 174.570 174.600 0.050 0.000 0.997 56 S CA -0.086 58.142 58.200 0.048 0.000 0.908 56 S CB 0.781 64.000 63.200 0.032 0.000 0.803 56 S HN 0.121 8.464 8.310 0.055 0.000 0.504 57 V N 5.333 125.281 119.914 0.056 0.000 2.452 57 V HA -0.130 4.010 4.120 0.033 0.000 0.286 57 V C -1.727 174.401 176.094 0.055 0.000 0.995 57 V CA -1.543 60.784 62.300 0.045 0.000 1.116 57 V CB -0.647 31.198 31.823 0.037 0.000 0.954 57 V HN -0.409 7.779 8.190 0.063 0.040 0.473 58 P HA 0.024 4.477 4.420 0.056 0.000 0.279 58 P C -1.080 176.245 177.300 0.043 0.000 1.318 58 P CA -0.898 62.229 63.100 0.045 0.000 0.819 58 P CB -0.012 31.708 31.700 0.034 0.000 0.927 59 M N 7.672 127.305 119.600 0.054 0.000 2.238 59 M HA 0.260 4.765 4.480 0.041 0.000 0.347 59 M C -1.705 174.618 176.300 0.039 0.000 1.173 59 M CA -1.501 53.829 55.300 0.049 0.000 1.147 59 M CB 0.895 33.537 32.600 0.070 0.000 1.547 59 M HN 0.251 8.583 8.290 0.070 0.000 0.455 60 P HA 0.385 4.819 4.420 0.023 0.000 0.278 60 P C -2.395 174.919 177.300 0.023 0.000 1.258 60 P CA -2.117 60.998 63.100 0.025 0.000 0.811 60 P CB -0.759 30.954 31.700 0.021 0.000 1.063 61 P HA 0.032 4.522 4.420 0.011 -0.064 0.277 61 P C -1.086 176.220 177.300 0.011 0.000 1.240 61 P CA -0.752 62.355 63.100 0.012 0.000 0.798 61 P CB 1.339 33.044 31.700 0.009 0.000 0.979 62 Q N 0.243 120.047 119.800 0.007 0.000 2.399 62 Q HA 0.210 4.556 4.340 0.009 0.000 0.276 62 Q C -0.421 175.581 176.000 0.003 0.000 1.098 62 Q CA -1.962 53.845 55.803 0.007 0.000 0.827 62 Q CB 3.460 32.202 28.738 0.007 0.000 1.386 62 Q HN 0.107 8.379 8.270 0.004 0.000 0.443 63 N N 1.852 120.553 118.700 0.002 0.000 3.105 63 N HA 0.117 4.856 4.740 -0.001 0.000 0.256 63 N C -1.070 174.438 175.510 -0.003 0.000 1.174 63 N CA -0.333 52.717 53.050 -0.001 0.000 1.030 63 N CB -0.540 37.947 38.487 -0.000 0.000 1.305 63 N HN 0.141 8.523 8.380 0.004 0.000 0.509 64 V N -1.065 118.846 119.914 -0.005 0.000 2.914 64 V HA 0.303 4.417 4.120 -0.009 0.000 0.314 64 V C -0.643 175.445 176.094 -0.009 0.000 1.084 64 V CA -2.422 59.873 62.300 -0.008 0.000 0.963 64 V CB 2.446 34.264 31.823 -0.008 0.000 1.025 64 V HN -0.637 7.550 8.190 -0.005 0.000 0.432 65 T N -1.649 112.899 114.554 -0.011 0.000 2.849 65 T HA 0.078 4.423 4.350 -0.008 0.000 0.284 65 T C 0.329 175.023 174.700 -0.010 0.000 1.004 65 T CA -1.762 60.332 62.100 -0.010 0.000 1.021 65 T CB 1.418 70.280 68.868 -0.011 0.000 1.013 65 T HN -0.182 8.051 8.240 -0.013 0.000 0.527 66 D N 0.251 120.646 120.400 -0.008 0.000 2.310 66 D HA -0.263 4.372 4.640 -0.009 0.000 0.212 66 D C 1.656 177.951 176.300 -0.007 0.000 0.965 66 D CA 3.807 57.803 54.000 -0.007 0.000 0.879 66 D CB -0.440 40.357 40.800 -0.005 0.000 0.921 66 D HN 0.344 8.709 8.370 -0.007 0.000 0.510 67 A N -0.814 122.000 122.820 -0.009 0.000 1.835 67 A HA -0.065 4.251 4.320 -0.007 0.000 0.213 67 A C 1.455 179.031 177.584 -0.013 0.000 1.210 67 A CA 2.972 55.002 52.037 -0.010 0.000 0.605 67 A CB -0.633 18.359 19.000 -0.013 0.000 0.860 67 A HN -0.062 8.030 8.150 -0.010 0.052 0.447 68 E N -0.290 119.899 120.200 -0.018 0.000 2.153 68 E HA -0.338 3.994 4.350 -0.031 0.000 0.194 68 E C 2.033 178.625 176.600 -0.013 0.000 0.988 68 E CA 2.394 58.780 56.400 -0.024 0.000 0.811 68 E CB -0.938 28.745 29.700 -0.030 0.000 0.746 68 E HN -0.471 7.878 8.360 -0.018 0.000 0.466 69 A N -0.889 121.925 122.820 -0.009 0.000 1.930 69 A HA -0.393 3.925 4.320 -0.004 0.000 0.217 69 A C 1.762 179.347 177.584 0.002 0.000 1.175 69 A CA 3.054 55.088 52.037 -0.006 0.000 0.627 69 A CB -0.685 18.308 19.000 -0.011 0.000 0.815 69 A HN -0.058 8.071 8.150 -0.011 0.014 0.443 70 K N -2.176 118.225 120.400 0.002 0.000 2.148 70 K HA -0.317 4.007 4.320 0.007 0.000 0.204 70 K C 2.072 178.688 176.600 0.026 0.000 1.050 70 K CA 3.299 59.592 56.287 0.009 0.000 0.942 70 K CB -0.245 32.259 32.500 0.006 0.000 0.724 70 K HN -0.484 7.668 8.250 -0.002 0.096 0.446 71 Q N -1.094 118.720 119.800 0.024 0.000 2.311 71 Q HA -0.160 4.213 4.340 0.056 0.000 0.203 71 Q C 2.041 178.110 176.000 0.115 0.000 0.954 71 Q CA 2.845 58.675 55.803 0.045 0.000 0.885 71 Q CB -0.283 28.452 28.738 -0.006 0.000 0.963 71 Q HN -0.461 7.694 8.270 0.009 0.121 0.471 72 L N -1.428 119.849 121.223 0.090 0.000 2.270 72 L HA -0.182 4.360 4.340 0.338 0.000 0.210 72 L C 1.613 178.524 176.870 0.068 0.000 1.104 72 L CA 2.112 57.038 54.840 0.144 0.000 0.804 72 L CB -0.300 41.793 42.059 0.056 0.000 0.937 72 L HN -0.773 7.327 8.230 0.045 0.156 0.450 73 A N -0.711 122.131 122.820 0.038 0.000 1.935 73 A HA -0.182 4.132 4.320 -0.009 0.000 0.214 73 A C 2.127 179.726 177.584 0.025 0.000 1.178 73 A CA 2.917 54.960 52.037 0.010 0.000 0.640 73 A CB -0.626 18.373 19.000 -0.001 0.000 0.825 73 A HN -0.279 7.801 8.150 0.038 0.093 0.447 74 Q N -1.486 118.348 119.800 0.058 0.000 2.123 74 Q HA -0.239 4.129 4.340 0.047 0.000 0.199 74 Q C 2.073 178.137 176.000 0.106 0.000 0.966 74 Q CA 2.806 58.650 55.803 0.068 0.000 0.845 74 Q CB 0.294 29.074 28.738 0.070 0.000 0.907 74 Q HN -0.243 8.065 8.270 0.064 0.000 0.439 75 W N 0.657 121.923 121.300 -0.057 0.000 2.443 75 W HA -0.217 4.415 4.660 -0.048 0.000 0.296 75 W C 1.277 177.748 176.519 -0.080 0.000 1.202 75 W CA 3.365 60.667 57.345 -0.072 0.000 1.312 75 W CB -0.009 29.386 29.460 -0.107 0.000 1.120 75 W HN -0.219 8.003 8.180 0.249 0.107 0.536 76 I N -1.934 118.364 120.570 -0.454 0.000 2.286 76 I HA -0.534 2.931 4.170 -1.175 0.000 0.248 76 I C 1.581 177.513 176.117 -0.308 0.000 1.115 76 I CA 3.567 64.475 61.300 -0.653 0.000 1.392 76 I CB -0.135 37.633 38.000 -0.385 0.000 1.065 76 I HN -0.501 7.515 8.210 -0.136 0.113 0.418 77 L N -2.603 118.542 121.223 -0.132 0.000 2.044 77 L HA -0.285 4.059 4.340 0.007 0.000 0.205 77 L C 1.393 178.233 176.870 -0.051 0.000 1.075 77 L CA 2.350 57.172 54.840 -0.031 0.000 0.747 77 L CB 0.105 42.181 42.059 0.027 0.000 0.903 77 L HN -0.649 7.511 8.230 -0.096 0.012 0.435 78 S N -2.762 112.906 115.700 -0.054 0.000 2.440 78 S HA -0.301 4.174 4.470 0.008 0.000 0.240 78 S C 0.524 175.090 174.600 -0.056 0.000 1.014 78 S CA 2.500 60.690 58.200 -0.017 0.000 0.980 78 S CB 0.279 63.509 63.200 0.050 0.000 0.775 78 S HN -0.803 7.480 8.310 -0.046 0.000 0.499 79 I N 0.319 120.790 120.570 -0.166 0.000 2.416 79 I HA -0.071 4.048 4.170 -0.085 0.000 0.288 79 I C -0.792 175.282 176.117 -0.072 0.000 1.051 79 I CA 0.081 61.288 61.300 -0.155 0.000 1.375 79 I CB 0.688 38.487 38.000 -0.336 0.000 1.407 79 I HN -0.888 7.001 8.210 -0.258 0.167 0.516 80 K N 0.000 120.383 120.400 -0.028 0.000 2.780 80 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 80 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 80 K CB 0.000 32.504 32.500 0.006 0.000 1.064 80 K HN 0.000 8.239 8.250 -0.019 0.000 0.543