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 1khm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPNSYGDLG GPIITTQVTI PKDLARSIIG KGGQRIKQIR HESGASIKID DATA SEQUENCE EPLEGSEDRI ITITGTQDQI QNAQYLLQNS VKQYSGKFF 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N -0.541 115.166 115.700 0.011 0.000 3.527 2 S HA -0.118 4.359 4.470 0.011 0.000 0.409 2 S C -1.148 173.461 174.600 0.015 0.000 0.900 2 S CA -0.073 58.136 58.200 0.014 0.000 1.320 2 S CB -0.483 62.727 63.200 0.018 0.000 0.915 2 S HN 0.073 8.389 8.310 0.009 0.000 0.575 3 P HA 0.083 4.508 4.420 0.009 0.000 0.271 3 P C -1.606 175.698 177.300 0.007 0.000 1.535 3 P CA 0.038 63.142 63.100 0.007 0.000 0.820 3 P CB -1.132 30.569 31.700 0.001 0.000 1.606 4 N N -1.028 117.680 118.700 0.014 0.000 2.700 4 N HA 0.108 4.853 4.740 0.008 0.000 0.242 4 N C -1.977 173.551 175.510 0.030 0.000 1.541 4 N CA 0.530 53.589 53.050 0.015 0.000 0.764 4 N CB 1.770 40.263 38.487 0.010 0.000 1.319 4 N HN 0.001 8.247 8.380 0.019 0.145 0.518 5 S N 1.511 117.239 115.700 0.047 0.000 2.461 5 S HA 0.082 4.600 4.470 0.080 0.000 0.245 5 S C -0.959 173.741 174.600 0.166 0.000 1.039 5 S CA 0.050 58.302 58.200 0.086 0.000 1.077 5 S CB 1.171 64.414 63.200 0.072 0.000 1.171 5 S HN -0.296 8.038 8.310 0.039 0.000 0.433 6 Y N 3.924 124.223 120.300 -0.002 0.000 2.821 6 Y HA -0.462 4.087 4.550 -0.001 0.000 0.390 6 Y C 0.301 176.200 175.900 -0.002 0.000 1.579 6 Y CA 1.777 59.876 58.100 -0.001 0.000 1.369 6 Y CB -0.016 38.443 38.460 -0.001 0.000 1.757 6 Y HN -0.026 8.345 8.280 0.151 0.000 0.365 7 G N -2.001 106.296 108.800 -0.837 0.000 2.245 7 G HA2 -0.458 3.239 3.960 -0.439 0.000 0.264 7 G HA3 -0.458 3.428 3.960 -0.124 0.000 0.264 7 G C -1.601 173.103 174.900 -0.326 0.000 0.985 7 G CA 0.781 45.640 45.100 -0.402 0.000 0.625 7 G HN 0.168 6.814 8.290 -2.740 0.000 0.536 8 D N -2.723 117.485 120.400 -0.321 0.000 2.860 8 D HA -0.402 4.150 4.640 -0.146 0.000 0.229 8 D C -0.349 175.883 176.300 -0.115 0.000 1.169 8 D CA 0.985 54.872 54.000 -0.189 0.000 0.737 8 D CB -1.540 39.140 40.800 -0.200 0.000 1.080 8 D HN 0.244 8.253 8.370 -0.372 0.138 0.424 9 L N -5.190 115.978 121.223 -0.091 0.000 3.742 9 L HA -0.558 3.757 4.340 -0.042 0.000 0.431 9 L C 1.434 178.271 176.870 -0.054 0.000 1.220 9 L CA 1.208 56.016 54.840 -0.054 0.000 0.863 9 L CB -2.083 39.953 42.059 -0.040 0.000 1.751 9 L HN -0.368 7.766 8.230 -0.098 0.037 0.922 10 G N -2.586 106.173 108.800 -0.067 0.000 2.480 10 G HA2 -0.365 3.562 3.960 -0.056 0.000 0.246 10 G HA3 -0.365 3.572 3.960 -0.039 0.000 0.246 10 G C -0.201 174.666 174.900 -0.056 0.000 1.073 10 G CA 0.270 45.338 45.100 -0.054 0.000 0.643 10 G HN 0.480 8.712 8.290 -0.088 0.005 0.525 11 G N -0.753 108.014 108.800 -0.056 0.000 2.355 11 G HA2 -0.025 3.900 3.960 -0.058 0.000 0.296 11 G HA3 -0.025 3.912 3.960 -0.039 0.000 0.296 11 G C -3.566 171.309 174.900 -0.041 0.000 1.507 11 G CA -0.661 44.409 45.100 -0.049 0.000 0.823 11 G HN -0.421 7.681 8.290 -0.055 0.155 0.569 12 P HA 0.049 4.450 4.420 -0.031 0.000 0.271 12 P C -0.265 177.022 177.300 -0.022 0.000 1.244 12 P CA -0.749 62.334 63.100 -0.029 0.000 0.793 12 P CB 0.565 32.250 31.700 -0.025 0.000 0.984 13 I N -0.912 119.648 120.570 -0.018 0.000 2.519 13 I HA -0.044 4.117 4.170 -0.014 0.000 0.287 13 I C 0.227 176.338 176.117 -0.011 0.000 1.047 13 I CA -1.418 59.874 61.300 -0.014 0.000 1.381 13 I CB -0.401 37.592 38.000 -0.013 0.000 1.417 13 I HN -0.152 8.047 8.210 -0.018 0.000 0.540 14 I N 6.752 127.317 120.570 -0.008 0.000 2.646 14 I HA 0.256 4.422 4.170 -0.006 0.000 0.299 14 I C -1.263 174.852 176.117 -0.004 0.000 1.036 14 I CA -0.955 60.342 61.300 -0.006 0.000 1.074 14 I CB 3.210 41.207 38.000 -0.005 0.000 1.258 14 I HN -0.066 8.139 8.210 -0.008 0.000 0.430 15 T N 5.251 119.804 114.554 -0.002 0.000 2.861 15 T HA 0.880 5.430 4.350 -0.000 -0.200 0.287 15 T C -0.919 173.781 174.700 0.000 0.000 1.003 15 T CA -1.217 60.883 62.100 -0.001 0.000 0.977 15 T CB 2.103 70.970 68.868 -0.002 0.000 0.996 15 T HN 0.057 8.296 8.240 -0.003 0.000 0.448 16 T N 4.981 119.536 114.554 0.002 0.000 2.909 16 T HA 0.348 4.699 4.350 0.002 0.000 0.299 16 T C -2.164 172.537 174.700 0.003 0.000 1.073 16 T CA -1.068 61.033 62.100 0.003 0.000 0.999 16 T CB 1.514 70.385 68.868 0.005 0.000 1.098 16 T HN 0.203 8.444 8.240 0.002 0.000 0.477 17 Q N 5.343 125.144 119.800 0.002 0.000 2.306 17 Q HA 0.859 5.385 4.340 0.002 -0.185 0.265 17 Q C -0.871 175.130 176.000 0.000 0.000 1.022 17 Q CA -1.542 54.262 55.803 0.001 0.000 0.853 17 Q CB 2.885 31.623 28.738 0.000 0.000 1.327 17 Q HN 0.159 8.430 8.270 0.001 0.000 0.449 18 V N 2.625 122.539 119.914 -0.000 0.000 2.823 18 V HA 0.314 4.432 4.120 -0.003 0.000 0.312 18 V C -1.165 174.926 176.094 -0.005 0.000 1.072 18 V CA -2.267 60.031 62.300 -0.003 0.000 0.937 18 V CB 2.958 34.779 31.823 -0.002 0.000 1.013 18 V HN 1.141 9.219 8.190 0.001 0.113 0.430 19 T N 5.640 120.189 114.554 -0.008 0.000 2.812 19 T HA 0.484 4.976 4.350 -0.007 -0.147 0.282 19 T C -0.866 173.825 174.700 -0.014 0.000 0.990 19 T CA -0.730 61.364 62.100 -0.009 0.000 0.960 19 T CB 1.210 70.072 68.868 -0.010 0.000 0.948 19 T HN 0.096 8.331 8.240 -0.009 0.000 0.438 20 I N 1.830 122.391 120.570 -0.015 0.000 2.608 20 I HA 0.588 4.742 4.170 -0.027 0.000 0.295 20 I C -2.441 173.662 176.117 -0.023 0.000 1.049 20 I CA -3.756 57.531 61.300 -0.021 0.000 1.063 20 I CB 1.792 39.781 38.000 -0.018 0.000 1.248 20 I HN 0.437 8.640 8.210 -0.011 0.000 0.424 21 P HA 0.057 4.657 4.420 -0.026 -0.196 0.266 21 P C 0.589 177.875 177.300 -0.024 0.000 1.195 21 P CA -0.956 62.124 63.100 -0.033 0.000 0.768 21 P CB 0.615 32.282 31.700 -0.053 0.000 0.838 22 K N 3.228 123.620 120.400 -0.014 0.000 2.089 22 K HA -0.538 3.783 4.320 0.001 0.000 0.210 22 K C 1.679 178.282 176.600 0.005 0.000 1.048 22 K CA 4.440 60.725 56.287 -0.002 0.000 0.926 22 K CB -0.146 32.356 32.500 0.002 0.000 0.714 22 K HN 0.041 8.282 8.250 -0.014 0.000 0.448 23 D N -1.994 118.404 120.400 -0.003 0.000 2.097 23 D HA -0.227 4.442 4.640 0.048 0.000 0.195 23 D C 2.577 178.888 176.300 0.019 0.000 0.989 23 D CA 3.002 57.012 54.000 0.017 0.000 0.827 23 D CB -0.429 40.367 40.800 -0.007 0.000 0.966 23 D HN 0.206 8.560 8.370 -0.015 0.007 0.456 24 L N -1.901 119.297 121.223 -0.040 0.000 2.313 24 L HA -0.193 4.146 4.340 -0.003 0.000 0.214 24 L C 1.898 178.773 176.870 0.009 0.000 1.119 24 L CA 1.774 56.594 54.840 -0.034 0.000 0.809 24 L CB -0.506 41.499 42.059 -0.090 0.000 0.933 24 L HN -0.800 7.393 8.230 -0.062 0.000 0.449 25 A N 0.253 123.076 122.820 0.004 0.000 1.933 25 A HA -0.381 3.943 4.320 0.006 0.000 0.218 25 A C 1.746 179.346 177.584 0.026 0.000 1.175 25 A CA 3.353 55.397 52.037 0.011 0.000 0.628 25 A CB -0.748 18.256 19.000 0.006 0.000 0.814 25 A HN 0.796 8.715 8.150 -0.005 0.228 0.444 26 R N -2.960 117.562 120.500 0.038 0.000 2.115 26 R HA -0.261 4.099 4.340 0.033 0.000 0.226 26 R C 2.368 178.702 176.300 0.057 0.000 1.100 26 R CA 3.231 59.357 56.100 0.044 0.000 0.980 26 R CB -0.118 30.212 30.300 0.049 0.000 0.875 26 R HN -0.328 7.954 8.270 0.038 0.011 0.445 27 S N -0.902 114.848 115.700 0.084 0.000 2.402 27 S HA -0.212 4.311 4.470 0.088 0.000 0.229 27 S C 1.570 176.209 174.600 0.065 0.000 1.021 27 S CA 2.921 61.181 58.200 0.100 0.000 0.974 27 S CB -0.161 63.149 63.200 0.184 0.000 0.800 27 S HN -0.773 7.504 8.310 0.093 0.088 0.484 28 I N 0.114 120.713 120.570 0.049 0.000 2.333 28 I HA -0.225 3.966 4.170 0.034 0.000 0.246 28 I C 2.461 178.594 176.117 0.027 0.000 1.106 28 I CA 3.226 64.546 61.300 0.032 0.000 1.411 28 I CB 0.741 38.753 38.000 0.020 0.000 1.082 28 I HN -0.506 7.721 8.210 0.047 0.012 0.420 29 I N -2.150 118.436 120.570 0.026 0.000 2.315 29 I HA -0.441 3.742 4.170 0.021 0.000 0.248 29 I C 0.232 176.362 176.117 0.022 0.000 1.117 29 I CA 2.225 63.539 61.300 0.022 0.000 1.404 29 I CB 0.354 38.367 38.000 0.020 0.000 1.071 29 I HN -0.420 7.806 8.210 0.028 0.000 0.419 30 G N -1.721 107.093 108.800 0.025 0.000 2.698 30 G HA2 -0.380 3.594 3.960 0.023 0.000 0.225 30 G HA3 -0.380 3.590 3.960 0.016 0.000 0.225 30 G C -1.535 173.376 174.900 0.017 0.000 1.345 30 G CA -0.327 44.785 45.100 0.020 0.000 0.871 30 G HN -0.550 7.758 8.290 0.030 0.000 0.540 31 K N 0.855 121.262 120.400 0.012 0.000 2.121 31 K HA 0.049 4.377 4.320 0.012 0.000 0.203 31 K C 1.238 177.843 176.600 0.008 0.000 1.041 31 K CA 1.126 57.419 56.287 0.010 0.000 0.969 31 K CB 0.092 32.596 32.500 0.007 0.000 0.799 31 K HN 0.136 8.392 8.250 0.009 0.000 0.456 32 G N -2.138 106.665 108.800 0.005 0.000 3.284 32 G HA2 0.100 4.063 3.960 0.005 0.000 0.236 32 G HA3 0.100 4.061 3.960 0.000 0.000 0.236 32 G C -0.062 174.841 174.900 0.006 0.000 1.158 32 G CA -0.758 44.344 45.100 0.004 0.000 0.774 32 G HN -0.058 8.234 8.290 0.004 0.000 0.545 33 G N -0.390 108.416 108.800 0.009 0.000 2.189 33 G HA2 -0.427 3.745 3.960 0.015 0.000 0.267 33 G HA3 -0.427 3.541 3.960 0.015 0.000 0.267 33 G C 0.730 175.635 174.900 0.008 0.000 0.975 33 G CA 0.808 45.916 45.100 0.012 0.000 0.644 33 G HN -0.225 7.992 8.290 0.010 0.078 0.537 34 Q N -1.299 118.501 119.800 -0.000 0.000 2.344 34 Q HA -0.436 3.892 4.340 -0.019 0.000 0.212 34 Q C 1.915 177.910 176.000 -0.007 0.000 0.991 34 Q CA 2.933 58.729 55.803 -0.012 0.000 0.897 34 Q CB -0.479 28.250 28.738 -0.016 0.000 0.915 34 Q HN 0.510 8.671 8.270 -0.000 0.108 0.438 35 R N -1.588 118.915 120.500 0.005 0.000 2.112 35 R HA -0.056 4.289 4.340 0.008 0.000 0.216 35 R C 1.793 178.107 176.300 0.023 0.000 1.080 35 R CA 1.460 57.567 56.100 0.012 0.000 0.996 35 R CB -0.383 29.927 30.300 0.017 0.000 0.902 35 R HN -0.515 7.687 8.270 0.008 0.073 0.449 36 I N 0.158 120.744 120.570 0.027 0.000 2.617 36 I HA -0.315 3.879 4.170 0.040 0.000 0.256 36 I C 1.867 178.020 176.117 0.060 0.000 1.167 36 I CA 2.139 63.462 61.300 0.039 0.000 1.469 36 I CB -0.390 37.630 38.000 0.033 0.000 1.098 36 I HN -0.052 8.081 8.210 0.022 0.090 0.436 37 K N -0.373 120.059 120.400 0.053 0.000 2.031 37 K HA -0.337 4.073 4.320 0.151 0.000 0.205 37 K C 2.081 178.735 176.600 0.090 0.000 1.049 37 K CA 3.592 59.932 56.287 0.089 0.000 0.939 37 K CB -0.241 32.276 32.500 0.027 0.000 0.717 37 K HN -0.154 8.094 8.250 0.031 0.021 0.438 38 Q N -0.901 118.896 119.800 -0.005 0.000 2.030 38 Q HA -0.355 3.897 4.340 -0.147 0.000 0.204 38 Q C 2.489 178.539 176.000 0.082 0.000 0.986 38 Q CA 3.299 59.086 55.803 -0.027 0.000 0.843 38 Q CB 0.001 28.721 28.738 -0.030 0.000 0.904 38 Q HN -0.782 7.480 8.270 -0.013 0.000 0.420 39 I N -1.523 119.093 120.570 0.077 0.000 2.315 39 I HA -0.503 3.712 4.170 0.076 0.000 0.251 39 I C 1.735 177.920 176.117 0.113 0.000 1.125 39 I CA 3.838 65.188 61.300 0.084 0.000 1.392 39 I CB -0.447 37.591 38.000 0.063 0.000 1.065 39 I HN -0.570 7.673 8.210 0.055 0.000 0.424 40 R N -1.191 119.406 120.500 0.162 0.000 2.081 40 R HA -0.347 4.028 4.340 0.059 0.000 0.235 40 R C 2.333 178.690 176.300 0.094 0.000 1.131 40 R CA 3.510 59.686 56.100 0.128 0.000 0.960 40 R CB -0.378 30.006 30.300 0.140 0.000 0.856 40 R HN -0.571 7.672 8.270 0.173 0.130 0.436 41 H N -1.829 117.247 119.070 0.010 0.000 2.415 41 H HA -0.077 4.483 4.556 0.007 0.000 0.297 41 H C 1.971 177.305 175.328 0.009 0.000 1.048 41 H CA 2.341 58.394 56.048 0.008 0.000 1.365 41 H CB -0.208 29.558 29.762 0.006 0.000 1.421 41 H HN -0.406 8.184 8.280 0.668 0.090 0.533 42 E N -1.629 118.663 120.200 0.154 0.000 2.072 42 E HA -0.169 4.227 4.350 0.076 0.000 0.191 42 E C 1.430 178.066 176.600 0.059 0.000 0.985 42 E CA 2.100 58.551 56.400 0.085 0.000 0.801 42 E CB 0.183 29.924 29.700 0.069 0.000 0.750 42 E HN -0.169 8.296 8.360 0.175 0.000 0.452 43 S N -3.003 112.731 115.700 0.057 0.000 2.478 43 S HA -0.063 4.427 4.470 0.034 0.000 0.222 43 S C 0.756 175.366 174.600 0.017 0.000 1.008 43 S CA 0.138 58.360 58.200 0.037 0.000 0.928 43 S CB 0.993 64.218 63.200 0.042 0.000 0.781 43 S HN -0.172 8.181 8.310 0.072 0.000 0.518 44 G N 0.417 109.221 108.800 0.007 0.000 2.184 44 G HA2 -0.401 3.528 3.960 -0.050 0.000 0.264 44 G HA3 -0.401 3.549 3.960 -0.016 0.000 0.264 44 G C -1.216 173.667 174.900 -0.028 0.000 0.975 44 G CA 0.729 45.815 45.100 -0.024 0.000 0.642 44 G HN -0.341 7.874 8.290 0.020 0.087 0.536 45 A N -1.124 121.689 122.820 -0.012 0.000 2.287 45 A HA -0.012 4.301 4.320 -0.012 0.000 0.273 45 A C -1.167 176.406 177.584 -0.018 0.000 1.091 45 A CA -0.792 51.240 52.037 -0.009 0.000 0.817 45 A CB 1.557 20.561 19.000 0.007 0.000 1.069 45 A HN -0.435 7.618 8.150 0.003 0.098 0.492 46 S N -1.019 114.672 115.700 -0.015 0.000 2.475 46 S HA 0.444 4.900 4.470 -0.024 0.000 0.298 46 S C -1.561 173.037 174.600 -0.003 0.000 1.119 46 S CA -0.410 57.781 58.200 -0.016 0.000 1.085 46 S CB 1.563 64.751 63.200 -0.019 0.000 1.028 46 S HN -0.137 8.166 8.310 -0.011 0.000 0.489 47 I N 2.300 122.872 120.570 0.003 0.000 2.619 47 I HA 0.585 4.932 4.170 0.007 -0.173 0.292 47 I C -1.169 174.953 176.117 0.009 0.000 1.100 47 I CA -0.999 60.306 61.300 0.009 0.000 1.043 47 I CB 4.368 42.378 38.000 0.017 0.000 1.239 47 I HN 0.396 8.607 8.210 0.002 0.000 0.420 48 K N 6.741 127.146 120.400 0.007 0.000 2.376 48 K HA 0.442 4.767 4.320 0.009 0.000 0.257 48 K C -1.929 174.675 176.600 0.008 0.000 0.939 48 K CA -1.432 54.859 56.287 0.007 0.000 0.809 48 K CB 3.062 35.565 32.500 0.004 0.000 1.121 48 K HN 0.330 8.584 8.250 0.007 0.000 0.425 49 I N 6.229 126.805 120.570 0.009 0.000 2.353 49 I HA 0.146 4.321 4.170 0.008 0.000 0.293 49 I C -0.304 175.817 176.117 0.007 0.000 0.992 49 I CA -0.918 60.387 61.300 0.008 0.000 1.268 49 I CB 1.326 39.332 38.000 0.010 0.000 1.387 49 I HN 0.408 8.624 8.210 0.010 0.000 0.478 50 D N 6.881 127.284 120.400 0.005 0.000 2.253 50 D HA 0.172 4.815 4.640 0.004 0.000 0.249 50 D C -0.363 175.939 176.300 0.004 0.000 1.049 50 D CA -1.016 52.987 54.000 0.004 0.000 0.929 50 D CB 0.875 41.677 40.800 0.003 0.000 1.176 50 D HN -0.148 8.225 8.370 0.005 0.000 0.437 51 E N -0.110 120.093 120.200 0.004 0.000 2.398 51 E HA 0.040 4.393 4.350 0.005 0.000 0.263 51 E C -1.230 175.372 176.600 0.004 0.000 1.046 51 E CA -1.364 55.039 56.400 0.004 0.000 0.908 51 E CB 0.160 29.862 29.700 0.004 0.000 0.963 51 E HN 0.173 8.535 8.360 0.004 0.000 0.431 52 P HA -0.063 4.358 4.420 0.002 0.000 0.268 52 P C -1.370 175.931 177.300 0.002 0.000 1.205 52 P CA -0.057 63.045 63.100 0.003 0.000 0.771 52 P CB 0.909 32.611 31.700 0.003 0.000 0.858 53 L N 2.836 124.059 121.223 0.001 0.000 2.315 53 L HA 0.007 4.348 4.340 0.001 0.000 0.283 53 L C -0.103 176.767 176.870 0.001 0.000 1.089 53 L CA -0.614 54.226 54.840 0.001 0.000 0.833 53 L CB -0.100 41.959 42.059 -0.000 0.000 1.170 53 L HN 0.292 8.522 8.230 0.001 0.000 0.442 54 E N 4.494 124.695 120.200 0.001 0.000 2.652 54 E HA -0.302 4.049 4.350 0.002 0.000 0.255 54 E C 1.148 177.749 176.600 0.001 0.000 0.952 54 E CA 1.375 57.776 56.400 0.001 0.000 0.947 54 E CB -0.075 29.625 29.700 0.001 0.000 0.912 54 E HN 0.403 8.763 8.360 0.001 0.000 0.489 55 G N 4.086 112.887 108.800 0.000 0.000 2.134 55 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.209 55 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.209 55 G C -0.725 174.175 174.900 -0.001 0.000 0.993 55 G CA -0.225 44.875 45.100 -0.000 0.000 0.669 55 G HN 0.244 8.535 8.290 0.001 0.000 0.519 56 S N 0.076 115.775 115.700 -0.001 0.000 2.649 56 S HA 0.133 4.601 4.470 -0.003 0.000 0.274 56 S C -0.191 174.408 174.600 -0.002 0.000 1.176 56 S CA -0.300 57.898 58.200 -0.002 0.000 0.988 56 S CB 1.395 64.593 63.200 -0.002 0.000 1.071 56 S HN -0.503 7.807 8.310 -0.000 0.000 0.478 57 E N 8.819 129.017 120.200 -0.003 0.000 2.452 57 E HA 0.089 4.439 4.350 -0.000 0.000 0.293 57 E C -1.610 174.987 176.600 -0.005 0.000 1.535 57 E CA -0.501 55.897 56.400 -0.002 0.000 1.816 57 E CB -0.597 29.102 29.700 -0.003 0.000 1.494 57 E HN 0.490 8.847 8.360 -0.004 0.000 0.464 58 D N -1.001 119.396 120.400 -0.004 0.000 2.661 58 D HA 0.400 5.210 4.640 -0.008 -0.175 0.228 58 D C -1.765 174.533 176.300 -0.003 0.000 1.183 58 D CA -0.349 53.647 54.000 -0.006 0.000 0.844 58 D CB 4.166 44.961 40.800 -0.008 0.000 1.555 58 D HN -0.405 7.866 8.370 -0.003 0.097 0.453 59 R N -0.558 119.940 120.500 -0.003 0.000 2.562 59 R HA 0.390 4.731 4.340 0.001 0.000 0.298 59 R C -1.663 174.636 176.300 -0.001 0.000 0.961 59 R CA -1.070 55.029 56.100 -0.000 0.000 0.881 59 R CB 3.425 33.727 30.300 0.002 0.000 1.159 59 R HN -0.036 8.231 8.270 -0.006 0.000 0.450 60 I N 2.490 123.060 120.570 -0.000 0.000 2.460 60 I HA 0.811 5.157 4.170 -0.002 -0.177 0.298 60 I C -1.188 174.930 176.117 0.002 0.000 0.989 60 I CA -1.256 60.044 61.300 -0.000 0.000 1.173 60 I CB 3.182 41.182 38.000 -0.001 0.000 1.338 60 I HN -0.265 8.107 8.210 0.001 -0.162 0.456 61 I N 4.684 125.255 120.570 0.002 0.000 2.608 61 I HA 0.387 4.560 4.170 0.005 0.000 0.295 61 I C -1.331 174.788 176.117 0.004 0.000 1.049 61 I CA -1.375 59.928 61.300 0.004 0.000 1.063 61 I CB 4.278 42.282 38.000 0.005 0.000 1.248 61 I HN 1.010 9.110 8.210 0.000 0.111 0.424 62 T N 7.920 122.477 114.554 0.005 0.000 2.786 62 T HA 0.546 5.060 4.350 0.003 -0.162 0.283 62 T C -0.807 173.896 174.700 0.005 0.000 0.992 62 T CA -0.323 61.779 62.100 0.004 0.000 0.954 62 T CB 0.942 69.812 68.868 0.003 0.000 0.934 62 T HN 0.319 8.563 8.240 0.006 0.000 0.440 63 I N 8.172 128.745 120.570 0.006 0.000 2.359 63 I HA 0.318 4.493 4.170 0.008 0.000 0.294 63 I C -1.144 174.975 176.117 0.004 0.000 0.987 63 I CA -0.913 60.391 61.300 0.007 0.000 1.225 63 I CB 1.532 39.538 38.000 0.010 0.000 1.366 63 I HN 0.754 8.967 8.210 0.005 0.000 0.466 64 T N 7.706 122.261 114.554 0.001 0.000 2.879 64 T HA 0.793 5.315 4.350 -0.002 -0.173 0.290 64 T C -0.833 173.865 174.700 -0.005 0.000 0.993 64 T CA -1.323 60.776 62.100 -0.002 0.000 0.975 64 T CB 2.348 71.214 68.868 -0.004 0.000 0.981 64 T HN 0.613 8.854 8.240 0.001 0.000 0.439 65 G N 4.162 112.959 108.800 -0.005 0.000 2.327 65 G HA2 0.114 4.068 3.960 -0.011 0.000 0.291 65 G HA3 0.114 4.070 3.960 -0.006 0.000 0.291 65 G C -2.135 172.761 174.900 -0.007 0.000 1.290 65 G CA 0.732 45.827 45.100 -0.007 0.000 0.857 65 G HN -0.282 8.005 8.290 -0.005 0.000 0.520 66 T N -2.017 112.532 114.554 -0.008 0.000 2.860 66 T HA 0.026 4.369 4.350 -0.011 0.000 0.299 66 T C 1.315 176.012 174.700 -0.005 0.000 1.045 66 T CA -1.046 61.048 62.100 -0.009 0.000 1.071 66 T CB 2.079 70.940 68.868 -0.012 0.000 0.985 66 T HN 0.179 8.773 8.240 -0.009 -0.359 0.537 67 Q N 1.812 121.609 119.800 -0.006 0.000 2.096 67 Q HA -0.532 3.809 4.340 0.001 0.000 0.208 67 Q C 2.041 178.042 176.000 0.002 0.000 0.993 67 Q CA 4.974 60.776 55.803 -0.001 0.000 0.862 67 Q CB -0.069 28.667 28.738 -0.004 0.000 0.915 67 Q HN 0.763 9.027 8.270 -0.009 0.000 0.416 68 D N -2.671 117.728 120.400 -0.002 0.000 2.097 68 D HA -0.269 4.370 4.640 -0.001 0.000 0.197 68 D C 2.140 178.442 176.300 0.004 0.000 0.984 68 D CA 3.543 57.542 54.000 -0.002 0.000 0.826 68 D CB -0.268 40.527 40.800 -0.007 0.000 0.973 68 D HN 0.174 8.538 8.370 -0.006 0.002 0.460 69 Q N -0.634 119.168 119.800 0.002 0.000 2.135 69 Q HA -0.333 4.011 4.340 0.008 0.000 0.204 69 Q C 2.811 178.819 176.000 0.015 0.000 0.981 69 Q CA 2.878 58.685 55.803 0.006 0.000 0.856 69 Q CB 0.150 28.888 28.738 0.000 0.000 0.902 69 Q HN -0.783 7.485 8.270 -0.002 0.000 0.425 70 I N 0.308 120.886 120.570 0.014 0.000 2.233 70 I HA -0.528 3.655 4.170 0.021 0.000 0.243 70 I C 1.449 177.586 176.117 0.034 0.000 1.093 70 I CA 4.424 65.736 61.300 0.020 0.000 1.380 70 I CB -0.027 37.982 38.000 0.014 0.000 1.067 70 I HN 0.454 8.572 8.210 0.008 0.097 0.413 71 Q N 0.466 120.285 119.800 0.033 0.000 2.096 71 Q HA -0.461 3.915 4.340 0.061 0.000 0.204 71 Q C 2.425 178.470 176.000 0.074 0.000 0.982 71 Q CA 4.042 59.875 55.803 0.050 0.000 0.850 71 Q CB -0.197 28.559 28.738 0.030 0.000 0.901 71 Q HN 0.370 8.653 8.270 0.022 0.000 0.422 72 N N -0.616 118.113 118.700 0.049 0.000 2.223 72 N HA -0.307 4.467 4.740 0.056 0.000 0.185 72 N C 2.074 177.642 175.510 0.097 0.000 1.016 72 N CA 2.950 56.036 53.050 0.060 0.000 0.863 72 N CB -0.682 37.823 38.487 0.029 0.000 0.983 72 N HN 0.117 8.515 8.380 0.031 0.000 0.429 73 A N 0.752 123.616 122.820 0.074 0.000 1.874 73 A HA -0.226 4.137 4.320 0.072 0.000 0.214 73 A C 1.655 179.284 177.584 0.075 0.000 1.189 73 A CA 2.692 54.770 52.037 0.068 0.000 0.615 73 A CB -0.390 18.637 19.000 0.044 0.000 0.830 73 A HN -0.511 7.544 8.150 0.056 0.129 0.443 74 Q N -1.021 118.823 119.800 0.074 0.000 2.135 74 Q HA -0.409 3.951 4.340 0.034 0.000 0.204 74 Q C 2.283 178.328 176.000 0.075 0.000 0.981 74 Q CA 3.179 59.019 55.803 0.060 0.000 0.856 74 Q CB 0.106 28.879 28.738 0.058 0.000 0.902 74 Q HN 0.452 8.648 8.270 0.068 0.115 0.425 75 Y N 0.346 120.652 120.300 0.010 0.000 2.314 75 Y HA -0.329 4.227 4.550 0.010 0.000 0.293 75 Y C 1.345 177.254 175.900 0.015 0.000 1.129 75 Y CA 4.138 62.244 58.100 0.011 0.000 1.201 75 Y CB 0.211 38.678 38.460 0.011 0.000 0.999 75 Y HN -0.090 8.319 8.280 0.232 0.011 0.541 76 L N -2.738 118.582 121.223 0.161 0.000 2.291 76 L HA -0.290 4.112 4.340 0.104 0.000 0.214 76 L C 1.851 178.722 176.870 0.002 0.000 1.120 76 L CA 2.395 57.289 54.840 0.090 0.000 0.799 76 L CB -0.466 41.657 42.059 0.107 0.000 0.925 76 L HN -0.814 7.438 8.230 0.193 0.093 0.446 77 L N -0.890 120.326 121.223 -0.012 0.000 2.068 77 L HA -0.387 3.948 4.340 -0.009 0.000 0.204 77 L C 1.837 178.666 176.870 -0.069 0.000 1.076 77 L CA 3.222 58.047 54.840 -0.024 0.000 0.753 77 L CB -0.395 41.658 42.059 -0.010 0.000 0.910 77 L HN -0.267 7.815 8.230 0.010 0.154 0.439 78 Q N -1.222 118.501 119.800 -0.127 0.000 2.124 78 Q HA -0.398 3.875 4.340 -0.112 0.000 0.202 78 Q C 2.467 178.352 176.000 -0.191 0.000 0.977 78 Q CA 3.313 59.015 55.803 -0.169 0.000 0.850 78 Q CB -0.186 28.406 28.738 -0.242 0.000 0.901 78 Q HN -0.284 7.909 8.270 -0.129 0.000 0.429 79 N N -2.403 116.146 118.700 -0.253 0.000 2.409 79 N HA -0.161 4.484 4.740 -0.158 0.000 0.179 79 N C 1.887 177.363 175.510 -0.057 0.000 1.032 79 N CA 2.255 55.202 53.050 -0.172 0.000 0.898 79 N CB 0.220 38.600 38.487 -0.178 0.000 0.971 79 N HN -0.528 7.656 8.380 -0.308 0.011 0.441 80 S N 1.320 116.998 115.700 -0.038 0.000 2.382 80 S HA -0.222 4.258 4.470 0.017 0.000 0.228 80 S C 2.056 176.668 174.600 0.020 0.000 1.027 80 S CA 3.071 61.273 58.200 0.004 0.000 0.991 80 S CB -0.110 63.096 63.200 0.010 0.000 0.823 80 S HN -0.633 7.519 8.310 -0.057 0.123 0.469 81 V N 2.496 122.411 119.914 0.001 0.000 2.277 81 V HA -0.559 3.581 4.120 0.035 0.000 0.253 81 V C 1.871 178.008 176.094 0.072 0.000 1.067 81 V CA 4.520 66.832 62.300 0.021 0.000 1.047 81 V CB -0.587 31.222 31.823 -0.024 0.000 0.649 81 V HN -0.493 7.671 8.190 -0.027 0.010 0.447 82 K N -2.015 118.415 120.400 0.050 0.000 2.293 82 K HA -0.451 3.933 4.320 0.107 0.000 0.204 82 K C 1.624 178.292 176.600 0.114 0.000 1.045 82 K CA 2.894 59.231 56.287 0.083 0.000 0.933 82 K CB -0.786 31.743 32.500 0.049 0.000 0.736 82 K HN -0.434 7.825 8.250 0.011 -0.002 0.463 83 Q N -0.557 119.302 119.800 0.098 0.000 2.443 83 Q HA -0.302 4.084 4.340 0.076 0.000 0.213 83 Q C 1.267 177.332 176.000 0.109 0.000 0.982 83 Q CA 1.856 57.712 55.803 0.089 0.000 0.894 83 Q CB -0.157 28.622 28.738 0.068 0.000 0.947 83 Q HN 0.609 8.727 8.270 0.077 0.199 0.480 84 Y N 2.653 122.969 120.300 0.026 0.000 3.168 84 Y HA -0.304 4.263 4.550 0.027 0.000 0.373 84 Y C -1.201 174.726 175.900 0.045 0.000 1.073 84 Y CA 0.519 58.636 58.100 0.028 0.000 2.070 84 Y CB -2.052 36.418 38.460 0.016 0.000 2.252 84 Y HN 0.246 8.427 8.280 0.238 0.242 0.404 85 S N -2.954 112.677 115.700 -0.116 0.000 3.146 85 S HA -0.409 4.060 4.470 -0.002 0.000 0.285 85 S C 0.126 174.753 174.600 0.045 0.000 1.293 85 S CA 1.461 59.618 58.200 -0.071 0.000 1.137 85 S CB -1.322 61.745 63.200 -0.221 0.000 1.357 85 S HN 0.630 8.815 8.310 -0.048 0.096 0.678 86 G N 1.311 110.162 108.800 0.084 0.000 2.496 86 G HA2 -0.177 3.839 3.960 0.092 0.000 0.214 86 G HA3 -0.177 3.900 3.960 0.103 -0.055 0.214 86 G C -0.746 174.188 174.900 0.056 0.000 1.234 86 G CA 0.573 45.728 45.100 0.091 0.000 0.807 86 G HN 0.059 8.405 8.290 0.100 0.004 0.543 87 K N 2.148 122.593 120.400 0.075 0.000 2.363 87 K HA -0.171 4.144 4.320 -0.009 0.000 0.289 87 K C -0.565 176.145 176.600 0.183 0.000 1.063 87 K CA 0.342 56.690 56.287 0.101 0.000 0.967 87 K CB -0.545 32.066 32.500 0.185 0.000 0.987 87 K HN -0.756 7.547 8.250 0.089 0.000 0.473 88 F N 0.468 120.381 119.950 -0.061 0.000 2.127 88 F HA -0.367 3.971 4.527 -0.315 0.000 0.329 88 F C 0.659 176.297 175.800 -0.270 0.000 1.097 88 F CA 0.218 58.076 58.000 -0.237 0.000 1.135 88 F CB -1.968 36.891 39.000 -0.235 0.000 1.669 88 F HN 0.176 8.198 8.300 -0.463 0.000 0.758 89 F N 0.000 119.989 119.950 0.065 0.000 2.286 89 F HA 0.000 4.623 4.527 -0.011 -0.103 0.279 89 F CA 0.000 58.010 58.000 0.017 0.000 1.383 89 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 89 F HN 0.000 8.217 8.300 -0.139 0.000 0.574