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 1ghc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGPSVTELI TKAVSASKER KGLSLAALKK ALAAGGYDVE KNNSRIKLGL DATA SEQUENCE KSLVSKGTLV QTKGTGASGS FRLSK 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 4.483 4.480 0.005 0.000 0.000 1 M C 0.000 176.303 176.300 0.005 0.000 0.000 1 M CA 0.000 55.303 55.300 0.005 0.000 0.000 1 M CB 0.000 32.603 32.600 0.005 0.000 0.000 2 A N 2.767 125.590 122.820 0.006 0.000 1.949 2 A HA 0.280 4.604 4.320 0.006 0.000 0.200 2 A C -0.510 177.078 177.584 0.007 0.000 1.832 2 A CA 0.348 52.388 52.037 0.006 0.000 1.004 2 A CB 0.670 19.674 19.000 0.005 0.000 1.102 2 A HN 0.375 8.529 8.150 0.006 0.000 0.595 3 G N -1.228 107.577 108.800 0.008 0.000 2.537 3 G HA2 0.320 4.286 3.960 0.010 0.000 0.297 3 G HA3 0.320 4.287 3.960 0.012 0.000 0.297 3 G C -2.107 172.801 174.900 0.014 0.000 1.310 3 G CA -1.405 43.702 45.100 0.011 0.000 1.027 3 G HN -0.078 8.217 8.290 0.007 0.000 0.505 4 P HA 0.250 4.679 4.420 0.014 0.000 0.282 4 P C -1.282 176.035 177.300 0.028 0.000 1.373 4 P CA 0.175 63.286 63.100 0.019 0.000 1.001 4 P CB 1.045 32.755 31.700 0.017 0.000 1.489 5 S N -1.632 114.092 115.700 0.039 0.000 4.569 5 S HA 0.000 4.499 4.470 0.049 0.000 0.161 5 S C 0.538 175.179 174.600 0.069 0.000 1.104 5 S CA 0.057 58.294 58.200 0.063 0.000 1.153 5 S CB 0.618 63.881 63.200 0.104 0.000 2.018 5 S HN -0.444 7.824 8.310 0.034 0.062 0.800 6 V N 3.345 123.311 119.914 0.086 0.000 2.257 6 V HA -0.424 3.752 4.120 0.092 0.000 0.257 6 V C 1.052 177.162 176.094 0.027 0.000 1.077 6 V CA 3.916 66.251 62.300 0.058 0.000 1.063 6 V CB -0.423 31.407 31.823 0.011 0.000 0.664 6 V HN 0.341 8.592 8.190 0.102 0.000 0.450 7 T N -2.495 112.068 114.554 0.016 0.000 2.607 7 T HA -0.374 3.974 4.350 -0.003 0.000 0.267 7 T C 2.418 177.123 174.700 0.008 0.000 1.049 7 T CA 4.001 66.105 62.100 0.006 0.000 1.162 7 T CB -1.103 67.769 68.868 0.006 0.000 0.863 7 T HN -0.174 8.082 8.240 0.018 -0.005 0.424 8 E N 0.438 120.647 120.200 0.015 0.000 2.171 8 E HA -0.241 4.113 4.350 0.007 0.000 0.197 8 E C 1.674 178.281 176.600 0.013 0.000 0.997 8 E CA 2.468 58.876 56.400 0.012 0.000 0.810 8 E CB -0.495 29.213 29.700 0.014 0.000 0.738 8 E HN -0.441 7.876 8.360 0.019 0.054 0.467 9 L N -3.075 118.163 121.223 0.025 0.000 2.051 9 L HA -0.180 4.172 4.340 0.020 0.000 0.202 9 L C 1.886 178.760 176.870 0.008 0.000 1.097 9 L CA 2.300 57.156 54.840 0.028 0.000 0.762 9 L CB -0.412 41.688 42.059 0.068 0.000 0.913 9 L HN -0.881 7.221 8.230 0.034 0.148 0.447 10 I N -0.027 120.543 120.570 0.001 0.000 2.076 10 I HA -0.471 3.677 4.170 -0.037 0.000 0.237 10 I C 2.155 178.251 176.117 -0.035 0.000 1.059 10 I CA 4.249 65.531 61.300 -0.030 0.000 1.317 10 I CB -0.238 37.736 38.000 -0.043 0.000 1.037 10 I HN 0.549 8.669 8.210 0.013 0.098 0.398 11 T N -2.095 112.444 114.554 -0.025 0.000 2.848 11 T HA -0.386 3.947 4.350 -0.029 0.000 0.269 11 T C 0.662 175.352 174.700 -0.016 0.000 1.081 11 T CA 3.491 65.578 62.100 -0.021 0.000 1.125 11 T CB -1.007 67.855 68.868 -0.010 0.000 0.848 11 T HN -0.380 7.781 8.240 -0.018 0.068 0.503 12 K N 0.601 120.993 120.400 -0.012 0.000 2.031 12 K HA -0.255 4.061 4.320 -0.007 0.000 0.205 12 K C 1.852 178.443 176.600 -0.015 0.000 1.049 12 K CA 2.866 59.148 56.287 -0.009 0.000 0.939 12 K CB -0.238 32.259 32.500 -0.004 0.000 0.717 12 K HN -0.760 7.295 8.250 -0.010 0.189 0.438 13 A N -0.275 122.531 122.820 -0.022 0.000 2.172 13 A HA -0.131 4.176 4.320 -0.021 0.000 0.216 13 A C 1.597 179.158 177.584 -0.038 0.000 1.154 13 A CA 2.076 54.096 52.037 -0.029 0.000 0.701 13 A CB -0.992 17.985 19.000 -0.038 0.000 0.789 13 A HN -0.197 7.864 8.150 -0.022 0.076 0.465 14 V N -1.484 118.405 119.914 -0.040 0.000 2.357 14 V HA -0.397 3.683 4.120 -0.068 0.000 0.257 14 V C 0.629 176.710 176.094 -0.021 0.000 1.082 14 V CA 3.492 65.768 62.300 -0.041 0.000 1.078 14 V CB -0.648 31.160 31.823 -0.025 0.000 0.663 14 V HN -0.206 7.849 8.190 -0.036 0.114 0.455 15 S N -2.965 112.727 115.700 -0.012 0.000 2.526 15 S HA 0.039 4.510 4.470 0.003 0.000 0.220 15 S C 0.111 174.709 174.600 -0.004 0.000 1.017 15 S CA 0.653 58.851 58.200 -0.003 0.000 0.930 15 S CB 1.203 64.404 63.200 0.001 0.000 0.856 15 S HN -0.696 7.584 8.310 -0.014 0.021 0.497 16 A N 2.066 124.880 122.820 -0.010 0.000 2.411 16 A HA 0.182 4.500 4.320 -0.004 0.000 0.251 16 A C -0.211 177.366 177.584 -0.011 0.000 1.317 16 A CA -0.684 51.348 52.037 -0.008 0.000 0.904 16 A CB -0.207 18.788 19.000 -0.009 0.000 0.993 16 A HN -0.569 7.441 8.150 -0.014 0.132 0.504 17 S N -0.883 114.809 115.700 -0.014 0.000 2.555 17 S HA -0.184 4.267 4.470 -0.031 0.000 0.264 17 S C 0.464 175.061 174.600 -0.005 0.000 1.378 17 S CA 0.728 58.918 58.200 -0.017 0.000 0.996 17 S CB 0.699 63.894 63.200 -0.009 0.000 0.869 17 S HN -0.653 7.548 8.310 -0.013 0.101 0.546 18 K N 1.130 121.528 120.400 -0.003 0.000 2.646 18 K HA 0.180 4.502 4.320 0.004 0.000 0.206 18 K C -1.307 175.299 176.600 0.011 0.000 1.069 18 K CA -0.026 56.263 56.287 0.003 0.000 1.067 18 K CB 0.407 32.907 32.500 0.000 0.000 0.807 18 K HN 0.223 8.468 8.250 -0.007 0.000 0.482 19 E N -1.149 119.061 120.200 0.018 0.000 2.233 19 E HA 0.201 4.565 4.350 0.022 0.000 0.223 19 E C -1.886 174.734 176.600 0.034 0.000 1.048 19 E CA -1.012 55.404 56.400 0.027 0.000 0.883 19 E CB 2.881 32.602 29.700 0.035 0.000 1.925 19 E HN -0.500 7.806 8.360 0.017 0.064 0.460 20 R N 1.556 122.081 120.500 0.041 0.000 2.310 20 R HA 0.087 4.451 4.340 0.040 0.000 0.316 20 R C -0.915 175.422 176.300 0.062 0.000 1.004 20 R CA -0.577 55.549 56.100 0.043 0.000 0.900 20 R CB 0.169 30.487 30.300 0.030 0.000 1.152 20 R HN 0.313 8.608 8.270 0.042 0.000 0.513 21 K N 4.187 124.637 120.400 0.084 0.000 3.903 21 K HA -0.340 4.217 4.320 0.189 -0.124 0.275 21 K C -1.741 174.940 176.600 0.134 0.000 0.825 21 K CA 0.953 57.315 56.287 0.125 0.000 0.684 21 K CB -2.433 30.109 32.500 0.069 0.000 1.707 21 K HN 0.404 8.699 8.250 0.075 0.000 0.435 22 G N -2.217 106.704 108.800 0.201 0.000 4.377 22 G HA2 0.072 4.134 3.960 0.170 0.000 0.251 22 G HA3 0.072 4.095 3.960 0.105 0.000 0.251 22 G C -1.380 173.661 174.900 0.235 0.000 2.912 22 G CA -0.000 45.211 45.100 0.185 0.000 0.606 22 G HN -0.151 8.265 8.290 0.210 0.000 0.282 23 L N 0.281 121.749 121.223 0.408 0.000 2.049 23 L HA -0.072 4.315 4.340 0.078 0.000 0.203 23 L C 1.033 178.018 176.870 0.193 0.000 1.074 23 L CA 1.059 55.999 54.840 0.168 0.000 0.749 23 L CB 0.463 42.415 42.059 -0.179 0.000 0.907 23 L HN -0.325 8.368 8.230 0.772 0.000 0.439 24 S N -5.355 110.568 115.700 0.371 0.000 3.593 24 S HA -0.317 4.300 4.470 0.246 0.000 0.301 24 S C -0.470 174.217 174.600 0.145 0.000 1.209 24 S CA 0.462 58.796 58.200 0.223 0.000 0.878 24 S CB -0.508 62.763 63.200 0.118 0.000 1.000 24 S HN 0.128 8.907 8.310 0.783 0.000 0.578 25 L N -9.546 111.747 121.223 0.117 0.000 4.367 25 L HA -0.386 3.920 4.340 -0.058 0.000 0.424 25 L C -1.053 175.816 176.870 -0.002 0.000 1.152 25 L CA 1.359 56.209 54.840 0.017 0.000 0.974 25 L CB -2.501 39.590 42.059 0.052 0.000 2.012 25 L HN 0.011 8.301 8.230 0.140 0.023 0.922 26 A N -3.587 119.237 122.820 0.007 0.000 2.508 26 A HA 0.157 4.474 4.320 -0.004 0.000 0.250 26 A C -0.676 176.902 177.584 -0.009 0.000 1.208 26 A CA 0.799 52.837 52.037 0.003 0.000 0.960 26 A CB 0.797 19.809 19.000 0.019 0.000 1.099 26 A HN -0.377 7.603 8.150 0.026 0.185 0.542 27 A N -1.611 121.191 122.820 -0.030 0.000 2.068 27 A HA 0.184 4.492 4.320 -0.020 0.000 0.206 27 A C 1.755 179.296 177.584 -0.071 0.000 1.822 27 A CA 0.939 52.953 52.037 -0.038 0.000 0.899 27 A CB 0.003 18.987 19.000 -0.026 0.000 1.251 27 A HN -0.405 7.666 8.150 -0.045 0.052 0.599 28 L N -0.718 120.423 121.223 -0.136 0.000 1.955 28 L HA -0.258 4.014 4.340 -0.114 0.000 0.213 28 L C 1.135 177.942 176.870 -0.106 0.000 1.072 28 L CA 3.294 58.043 54.840 -0.152 0.000 0.755 28 L CB -0.964 40.931 42.059 -0.274 0.000 0.888 28 L HN -0.118 8.004 8.230 -0.181 0.000 0.432 29 K N -3.889 116.443 120.400 -0.113 0.000 2.574 29 K HA -0.221 4.058 4.320 -0.069 0.000 0.193 29 K C 1.275 177.849 176.600 -0.044 0.000 1.035 29 K CA 2.491 58.734 56.287 -0.074 0.000 0.982 29 K CB -0.694 31.764 32.500 -0.071 0.000 0.795 29 K HN 0.264 8.424 8.250 -0.151 0.000 0.491 30 K N -3.390 116.988 120.400 -0.038 0.000 2.358 30 K HA 0.057 4.371 4.320 -0.011 0.000 0.197 30 K C -0.071 176.526 176.600 -0.006 0.000 1.025 30 K CA -0.641 55.636 56.287 -0.016 0.000 1.104 30 K CB 0.402 32.895 32.500 -0.013 0.000 0.855 30 K HN -0.480 7.506 8.250 -0.052 0.233 0.531 31 A N -1.565 121.249 122.820 -0.011 0.000 2.308 31 A HA 0.139 4.460 4.320 0.003 0.000 0.217 31 A C 0.955 178.552 177.584 0.023 0.000 1.216 31 A CA 1.288 53.325 52.037 0.000 0.000 0.864 31 A CB 0.259 19.251 19.000 -0.013 0.000 0.902 31 A HN -0.355 7.600 8.150 -0.025 0.180 0.499 32 L N -3.770 117.476 121.223 0.038 0.000 2.609 32 L HA 0.110 4.516 4.340 0.110 0.000 0.230 32 L C 0.482 177.442 176.870 0.150 0.000 1.087 32 L CA 0.229 55.131 54.840 0.103 0.000 0.874 32 L CB -0.436 41.676 42.059 0.088 0.000 1.114 32 L HN -0.689 7.477 8.230 0.018 0.075 0.488 33 A N -2.830 120.041 122.820 0.085 0.000 2.734 33 A HA 0.094 4.582 4.320 0.154 -0.076 0.279 33 A C -0.198 177.426 177.584 0.066 0.000 1.386 33 A CA 0.091 52.182 52.037 0.090 0.000 0.987 33 A CB -1.388 17.636 19.000 0.041 0.000 1.041 33 A HN -0.202 7.976 8.150 0.047 0.000 0.569 34 A N 0.484 123.341 122.820 0.061 0.000 1.909 34 A HA 0.022 4.357 4.320 0.026 0.000 0.209 34 A C 0.223 177.820 177.584 0.022 0.000 1.247 34 A CA 0.866 52.922 52.037 0.031 0.000 0.660 34 A CB 0.535 19.547 19.000 0.019 0.000 0.910 34 A HN -0.134 7.961 8.150 0.077 0.101 0.465 35 G N -1.246 107.562 108.800 0.012 0.000 3.171 35 G HA2 0.069 4.027 3.960 -0.003 0.000 0.305 35 G HA3 0.069 4.014 3.960 -0.025 0.000 0.305 35 G C -0.271 174.600 174.900 -0.050 0.000 1.584 35 G CA 0.375 45.467 45.100 -0.014 0.000 1.070 35 G HN -0.236 8.064 8.290 0.016 0.000 0.535 36 G N 5.437 114.224 108.800 -0.022 0.000 2.742 36 G HA2 -0.316 3.632 3.960 -0.019 0.000 0.257 36 G HA3 -0.316 3.538 3.960 -0.177 0.000 0.257 36 G C -1.957 172.932 174.900 -0.018 0.000 1.143 36 G CA -0.224 44.831 45.100 -0.075 0.000 1.064 36 G HN 0.330 8.629 8.290 0.016 0.000 0.529 37 Y N -2.344 117.952 120.300 -0.007 0.000 2.773 37 Y HA 0.018 4.564 4.550 -0.007 0.000 0.385 37 Y C -2.113 173.782 175.900 -0.008 0.000 1.204 37 Y CA -1.104 56.992 58.100 -0.008 0.000 1.524 37 Y CB 1.789 40.243 38.460 -0.010 0.000 1.455 37 Y HN -0.796 7.586 8.280 0.170 0.000 0.547 38 D N 3.152 123.605 120.400 0.088 0.000 2.563 38 D HA 0.091 4.762 4.640 0.051 0.000 0.256 38 D C -0.632 175.655 176.300 -0.020 0.000 1.400 38 D CA 0.056 54.076 54.000 0.035 0.000 0.800 38 D CB 0.468 41.287 40.800 0.031 0.000 1.145 38 D HN 0.426 8.801 8.370 0.008 0.000 0.501 39 V N -6.084 113.782 119.914 -0.080 0.000 3.292 39 V HA -0.427 3.606 4.120 -0.145 0.000 0.184 39 V C -1.327 174.727 176.094 -0.066 0.000 0.459 39 V CA 1.768 64.011 62.300 -0.094 0.000 1.088 39 V CB -0.686 31.102 31.823 -0.058 0.000 1.239 39 V HN -0.417 7.694 8.190 -0.132 0.000 1.148 40 E N -0.587 119.578 120.200 -0.058 0.000 3.844 40 E HA 0.005 4.334 4.350 -0.036 0.000 0.201 40 E C 1.284 177.863 176.600 -0.036 0.000 1.278 40 E CA 0.834 57.213 56.400 -0.036 0.000 1.565 40 E CB 0.587 30.278 29.700 -0.016 0.000 1.543 40 E HN -0.064 8.205 8.360 -0.065 0.052 0.584 41 K N 0.072 120.458 120.400 -0.023 0.000 2.442 41 K HA -0.101 4.213 4.320 -0.009 0.000 0.198 41 K C -0.275 176.302 176.600 -0.038 0.000 1.042 41 K CA 1.848 58.127 56.287 -0.012 0.000 0.958 41 K CB -0.042 32.468 32.500 0.018 0.000 0.766 41 K HN -0.053 8.190 8.250 -0.013 0.000 0.474 42 N N -5.085 113.558 118.700 -0.096 0.000 2.232 42 N HA 0.226 4.898 4.740 -0.112 0.000 0.240 42 N C -0.603 174.792 175.510 -0.191 0.000 1.307 42 N CA -0.151 52.796 53.050 -0.172 0.000 0.859 42 N CB 0.018 38.291 38.487 -0.356 0.000 1.260 42 N HN -0.176 8.181 8.380 -0.100 -0.036 0.501 43 N N 1.496 120.119 118.700 -0.128 0.000 2.310 43 N HA -0.505 4.166 4.740 -0.118 -0.002 0.193 43 N C 0.868 176.318 175.510 -0.100 0.000 1.001 43 N CA 3.608 56.595 53.050 -0.105 0.000 0.890 43 N CB -0.605 37.845 38.487 -0.063 0.000 0.972 43 N HN -0.405 7.799 8.380 -0.097 0.118 0.445 44 S N -1.343 114.300 115.700 -0.094 0.000 2.653 44 S HA -0.158 4.278 4.470 -0.056 0.000 0.233 44 S C 0.448 174.995 174.600 -0.089 0.000 0.970 44 S CA 2.010 60.166 58.200 -0.073 0.000 0.947 44 S CB -0.959 62.208 63.200 -0.055 0.000 0.771 44 S HN 0.339 8.535 8.310 -0.094 0.058 0.538 45 R N -1.260 119.157 120.500 -0.137 0.000 2.435 45 R HA 0.126 4.413 4.340 -0.087 0.000 0.221 45 R C 0.663 176.888 176.300 -0.124 0.000 0.885 45 R CA 1.638 57.656 56.100 -0.137 0.000 1.018 45 R CB 1.208 31.384 30.300 -0.207 0.000 1.259 45 R HN 0.115 8.173 8.270 -0.169 0.110 0.597 46 I N 1.850 122.338 120.570 -0.138 0.000 2.400 46 I HA -0.267 3.848 4.170 -0.091 0.000 0.248 46 I C 0.297 176.374 176.117 -0.066 0.000 1.109 46 I CA 2.898 64.138 61.300 -0.101 0.000 1.425 46 I CB 0.616 38.553 38.000 -0.105 0.000 1.094 46 I HN -0.741 7.274 8.210 -0.160 0.098 0.425 47 K N -0.076 120.289 120.400 -0.058 0.000 2.522 47 K HA -0.174 4.130 4.320 -0.026 0.000 0.194 47 K C 0.148 176.731 176.600 -0.027 0.000 1.026 47 K CA 1.995 58.262 56.287 -0.033 0.000 1.119 47 K CB -0.746 31.738 32.500 -0.026 0.000 0.856 47 K HN -0.357 7.851 8.250 -0.070 0.000 0.513 48 L N -3.106 118.095 121.223 -0.036 0.000 2.624 48 L HA 0.278 4.608 4.340 -0.017 0.000 0.222 48 L C 0.606 177.463 176.870 -0.022 0.000 1.046 48 L CA 0.997 55.821 54.840 -0.026 0.000 0.872 48 L CB 1.081 43.121 42.059 -0.033 0.000 1.190 48 L HN -0.648 7.393 8.230 -0.050 0.158 0.487 49 G N -2.169 106.612 108.800 -0.031 0.000 2.603 49 G HA2 -0.049 3.902 3.960 -0.015 0.000 0.214 49 G HA3 -0.049 3.896 3.960 -0.026 0.000 0.214 49 G C 0.003 174.886 174.900 -0.028 0.000 1.140 49 G CA 1.540 46.625 45.100 -0.024 0.000 0.800 49 G HN -0.012 8.141 8.290 -0.044 0.111 0.533 50 L N 0.207 121.409 121.223 -0.035 0.000 2.262 50 L HA 0.047 4.354 4.340 -0.055 0.000 0.197 50 L C 0.929 177.795 176.870 -0.007 0.000 1.073 50 L CA 2.110 56.924 54.840 -0.043 0.000 0.800 50 L CB 0.235 42.253 42.059 -0.068 0.000 0.987 50 L HN -0.256 7.895 8.230 -0.038 0.057 0.470 51 K N -0.468 119.933 120.400 0.001 0.000 2.218 51 K HA -0.333 4.013 4.320 0.043 0.000 0.205 51 K C 1.714 178.327 176.600 0.021 0.000 1.046 51 K CA 2.908 59.208 56.287 0.021 0.000 0.933 51 K CB -0.621 31.885 32.500 0.011 0.000 0.728 51 K HN -0.331 7.808 8.250 -0.011 0.105 0.454 52 S N -2.023 113.683 115.700 0.009 0.000 2.456 52 S HA -0.093 4.385 4.470 0.015 0.000 0.224 52 S C 1.498 176.106 174.600 0.013 0.000 1.035 52 S CA 2.505 60.711 58.200 0.010 0.000 0.940 52 S CB 0.350 63.551 63.200 0.002 0.000 0.799 52 S HN -0.675 7.511 8.310 -0.001 0.123 0.508 53 L N 3.187 124.412 121.223 0.004 0.000 1.971 53 L HA -0.098 4.245 4.340 0.006 0.000 0.208 53 L C 2.111 179.001 176.870 0.034 0.000 1.083 53 L CA 2.898 57.740 54.840 0.003 0.000 0.753 53 L CB -1.061 40.980 42.059 -0.030 0.000 0.893 53 L HN -0.351 7.718 8.230 -0.006 0.157 0.436 54 V N -1.790 118.155 119.914 0.053 0.000 2.250 54 V HA -0.465 3.905 4.120 0.213 -0.122 0.250 54 V C 2.706 178.875 176.094 0.125 0.000 1.060 54 V CA 4.098 66.499 62.300 0.169 0.000 1.030 54 V CB -0.627 31.381 31.823 0.309 0.000 0.643 54 V HN -0.275 7.920 8.190 0.010 0.000 0.445 55 S N -2.675 113.077 115.700 0.086 0.000 2.338 55 S HA -0.294 4.210 4.470 0.058 0.000 0.218 55 S C 1.907 176.531 174.600 0.041 0.000 1.032 55 S CA 3.005 61.239 58.200 0.056 0.000 0.999 55 S CB -0.212 63.013 63.200 0.041 0.000 0.905 55 S HN -0.547 7.810 8.310 0.078 0.000 0.439 56 K N -0.086 120.333 120.400 0.032 0.000 2.127 56 K HA -0.314 4.017 4.320 0.019 0.000 0.212 56 K C 1.121 177.737 176.600 0.026 0.000 1.050 56 K CA 1.815 58.116 56.287 0.023 0.000 0.929 56 K CB 0.231 32.742 32.500 0.018 0.000 0.715 56 K HN -0.382 7.770 8.250 0.031 0.116 0.457 57 G N -6.406 102.415 108.800 0.035 0.000 2.672 57 G HA2 -0.181 3.803 3.960 0.039 0.000 0.197 57 G HA3 -0.181 3.795 3.960 0.026 0.000 0.197 57 G C 0.503 175.427 174.900 0.040 0.000 0.995 57 G CA 0.008 45.129 45.100 0.035 0.000 0.754 57 G HN -0.449 7.853 8.290 0.043 0.014 0.505 58 T N 3.953 118.529 114.554 0.037 0.000 2.564 58 T HA -0.215 4.152 4.350 0.028 0.000 0.259 58 T C 0.835 175.568 174.700 0.055 0.000 1.087 58 T CA 2.898 65.018 62.100 0.034 0.000 1.184 58 T CB -0.107 68.773 68.868 0.020 0.000 0.864 58 T HN -0.529 7.731 8.240 0.033 0.000 0.403 59 L N 2.853 124.119 121.223 0.071 0.000 2.533 59 L HA 0.115 4.533 4.340 0.131 0.000 0.239 59 L C -1.187 175.820 176.870 0.228 0.000 1.376 59 L CA -0.783 54.142 54.840 0.141 0.000 1.240 59 L CB -0.624 41.480 42.059 0.075 0.000 1.487 59 L HN -0.571 7.593 8.230 0.053 0.098 0.419 60 V N 0.097 120.094 119.914 0.137 0.000 2.399 60 V HA -0.129 4.197 4.120 0.091 -0.151 0.245 60 V C -0.182 175.948 176.094 0.061 0.000 1.089 60 V CA -0.837 61.519 62.300 0.092 0.000 1.196 60 V CB -2.045 29.806 31.823 0.047 0.000 1.221 60 V HN -0.193 7.997 8.190 0.101 0.061 0.482 61 Q N 7.842 127.665 119.800 0.040 0.000 1.328 61 Q HA -0.340 3.844 4.340 -0.490 -0.138 0.642 61 Q C -0.537 175.336 176.000 -0.212 0.000 0.962 61 Q CA 3.350 58.963 55.803 -0.315 0.000 0.880 61 Q CB 0.402 28.814 28.738 -0.543 0.000 0.929 61 Q HN 0.250 8.598 8.270 0.154 0.015 0.333 62 T N -7.521 106.921 114.554 -0.187 0.000 5.407 62 T HA -0.101 4.202 4.350 -0.078 0.000 0.173 62 T C -1.080 173.553 174.700 -0.112 0.000 0.770 62 T CA -0.348 61.681 62.100 -0.119 0.000 0.397 62 T CB -1.137 67.662 68.868 -0.114 0.000 0.473 62 T HN -0.068 8.052 8.240 -0.200 0.000 0.194 63 K N -0.095 120.243 120.400 -0.103 0.000 2.189 63 K HA -0.281 3.983 4.320 -0.092 0.000 0.242 63 K C -0.144 176.419 176.600 -0.062 0.000 1.381 63 K CA 1.007 57.247 56.287 -0.077 0.000 1.357 63 K CB -0.797 31.675 32.500 -0.046 0.000 0.735 63 K HN -0.034 8.156 8.250 -0.100 0.000 0.517 64 G N 1.455 110.214 108.800 -0.069 0.000 4.110 64 G HA2 -0.023 3.913 3.960 -0.041 0.000 0.292 64 G HA3 -0.023 4.025 3.960 -0.053 -0.119 0.292 64 G C -1.017 173.856 174.900 -0.044 0.000 1.020 64 G CA -0.096 44.974 45.100 -0.051 0.000 0.808 64 G HN -0.022 8.216 8.290 -0.087 0.000 0.474 65 T N -1.404 113.123 114.554 -0.044 0.000 0.541 65 T HA -0.185 4.147 4.350 -0.030 0.000 0.774 65 T C 0.175 174.853 174.700 -0.037 0.000 0.992 65 T CA 0.193 62.272 62.100 -0.034 0.000 4.077 65 T CB 1.302 70.155 68.868 -0.025 0.000 2.303 65 T HN -0.561 7.650 8.240 -0.050 0.000 0.398 66 G N 2.341 111.124 108.800 -0.029 0.000 2.198 66 G HA2 -0.216 3.724 3.960 -0.033 0.000 0.280 66 G HA3 -0.216 3.733 3.960 -0.018 0.000 0.280 66 G C -1.446 173.438 174.900 -0.026 0.000 0.954 66 G CA 1.176 46.260 45.100 -0.026 0.000 1.281 66 G HN 0.232 8.508 8.290 -0.023 0.000 0.373 67 A N 4.781 127.581 122.820 -0.034 0.000 2.836 67 A HA -0.041 4.266 4.320 -0.023 0.000 0.206 67 A C -0.727 176.835 177.584 -0.037 0.000 2.193 67 A CA 0.476 52.496 52.037 -0.029 0.000 1.435 67 A CB 1.092 20.078 19.000 -0.024 0.000 0.911 67 A HN -0.023 8.100 8.150 -0.045 0.000 0.430 68 S N 0.475 116.146 115.700 -0.050 0.000 2.539 68 S HA 0.172 4.609 4.470 -0.055 0.000 0.185 68 S C -1.778 172.769 174.600 -0.088 0.000 1.181 68 S CA 0.641 58.806 58.200 -0.058 0.000 1.216 68 S CB 1.373 64.546 63.200 -0.044 0.000 1.476 68 S HN -0.309 7.970 8.310 -0.052 0.000 0.395 69 G N -0.608 108.117 108.800 -0.125 0.000 2.378 69 G HA2 0.288 4.158 3.960 -0.193 0.000 0.291 69 G HA3 0.288 4.141 3.960 -0.179 0.000 0.291 69 G C -1.659 173.034 174.900 -0.346 0.000 1.421 69 G CA -0.294 44.686 45.100 -0.201 0.000 1.154 69 G HN -0.402 7.820 8.290 -0.114 0.000 0.590 70 S N 4.177 119.601 115.700 -0.461 0.000 3.385 70 S HA 0.231 4.282 4.470 -0.885 -0.112 0.176 70 S C -1.749 171.907 174.600 -1.573 0.000 0.851 70 S CA -0.871 56.868 58.200 -0.767 0.000 1.039 70 S CB 2.979 66.051 63.200 -0.213 0.000 1.241 70 S HN 0.186 8.290 8.310 -0.343 0.000 0.859 71 F N -3.940 116.010 119.950 0.000 0.000 2.730 71 F HA 0.062 4.730 4.527 0.000 -0.140 0.319 71 F C -1.960 173.840 175.800 0.001 0.000 1.020 71 F CA 0.118 58.118 58.000 0.000 0.000 1.136 71 F CB 1.299 40.300 39.000 0.001 0.000 1.411 71 F HN -0.419 7.821 8.300 -0.100 0.000 0.651 72 R N 2.414 122.998 120.500 0.141 0.000 2.552 72 R HA 0.098 4.496 4.340 0.096 0.000 0.314 72 R C -0.824 175.527 176.300 0.085 0.000 1.041 72 R CA -0.752 55.403 56.100 0.091 0.000 1.076 72 R CB 0.283 30.610 30.300 0.046 0.000 1.290 72 R HN 0.365 8.702 8.270 0.110 0.000 0.563 73 L N -2.714 118.579 121.223 0.116 0.000 7.241 73 L HA -0.328 4.088 4.340 0.085 -0.026 0.053 73 L C -0.577 176.331 176.870 0.063 0.000 1.818 73 L CA 1.511 56.398 54.840 0.079 0.000 1.490 73 L CB -1.170 40.917 42.059 0.048 0.000 2.892 73 L HN -0.535 7.697 8.230 0.183 0.108 1.146 74 S N 0.633 116.358 115.700 0.042 0.000 2.625 74 S HA 0.009 4.767 4.470 0.036 -0.267 0.258 74 S C -0.193 174.425 174.600 0.029 0.000 1.256 74 S CA 0.047 58.267 58.200 0.033 0.000 0.983 74 S CB 0.460 63.674 63.200 0.023 0.000 1.032 74 S HN -0.072 8.259 8.310 0.035 0.000 0.572 75 K N 0.000 120.413 120.400 0.022 0.000 2.780 75 K HA 0.000 4.330 4.320 0.017 0.000 0.191 75 K CA 0.000 56.297 56.287 0.017 0.000 0.838 75 K CB 0.000 32.508 32.500 0.013 0.000 1.064 75 K HN 0.000 8.262 8.250 0.020 0.000 0.543