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 2kgb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEWLVM 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 D N 2.919 123.350 120.400 0.052 0.000 2.943 2 D HA 0.131 4.804 4.640 0.055 0.000 0.249 2 D C -0.388 175.962 176.300 0.083 0.000 1.231 2 D CA -0.289 53.759 54.000 0.079 0.000 0.979 2 D CB -0.367 40.508 40.800 0.126 0.000 1.053 2 D HN 0.238 8.643 8.370 0.059 0.000 0.504 3 D N 1.456 121.880 120.400 0.041 0.000 2.158 3 D HA -0.323 4.317 4.640 0.001 0.000 0.197 3 D C 1.437 177.752 176.300 0.026 0.000 0.995 3 D CA 3.246 57.257 54.000 0.018 0.000 0.846 3 D CB -0.029 40.777 40.800 0.009 0.000 0.941 3 D HN -0.283 8.049 8.370 0.032 0.058 0.456 4 I N -4.726 115.873 120.570 0.049 0.000 2.315 4 I HA -0.351 3.842 4.170 0.038 0.000 0.251 4 I C 1.472 177.650 176.117 0.101 0.000 1.125 4 I CA 3.065 64.400 61.300 0.059 0.000 1.392 4 I CB -0.441 37.592 38.000 0.055 0.000 1.065 4 I HN -0.377 7.850 8.210 0.047 0.011 0.424 5 Y N 1.278 121.567 120.300 -0.018 0.000 2.365 5 Y HA -0.209 4.326 4.550 -0.024 0.000 0.293 5 Y C 1.129 177.015 175.900 -0.022 0.000 1.119 5 Y CA 1.877 59.961 58.100 -0.026 0.000 1.203 5 Y CB 0.146 38.583 38.460 -0.039 0.000 1.026 5 Y HN -0.304 7.953 8.280 0.192 0.138 0.549 6 K N 0.052 120.318 120.400 -0.223 0.000 2.062 6 K HA -0.353 3.657 4.320 -0.518 0.000 0.205 6 K C 2.464 178.951 176.600 -0.187 0.000 1.051 6 K CA 2.777 58.886 56.287 -0.297 0.000 0.941 6 K CB -0.392 32.020 32.500 -0.147 0.000 0.719 6 K HN -0.327 7.792 8.250 -0.044 0.104 0.440 7 A N -2.109 120.657 122.820 -0.090 0.000 1.930 7 A HA 0.002 4.291 4.320 -0.052 0.000 0.215 7 A C 1.634 179.200 177.584 -0.030 0.000 1.176 7 A CA 2.631 54.639 52.037 -0.047 0.000 0.632 7 A CB -0.732 18.258 19.000 -0.017 0.000 0.819 7 A HN 0.423 8.537 8.150 -0.061 0.000 0.445 8 A N -1.208 121.604 122.820 -0.012 0.000 1.940 8 A HA -0.244 4.103 4.320 0.044 0.000 0.219 8 A C 2.113 179.712 177.584 0.026 0.000 1.176 8 A CA 3.049 55.106 52.037 0.034 0.000 0.631 8 A CB -0.731 18.323 19.000 0.090 0.000 0.814 8 A HN -0.432 7.711 8.150 -0.011 0.000 0.446 9 V N -3.076 116.801 119.914 -0.062 0.000 2.548 9 V HA -0.322 3.801 4.120 0.006 0.000 0.249 9 V C 1.740 177.817 176.094 -0.027 0.000 1.055 9 V CA 2.673 64.932 62.300 -0.069 0.000 1.065 9 V CB -0.652 31.029 31.823 -0.237 0.000 0.681 9 V HN -0.552 7.536 8.190 -0.145 0.015 0.462 10 E N -0.910 119.264 120.200 -0.044 0.000 2.072 10 E HA -0.208 4.134 4.350 -0.013 0.000 0.190 10 E C 1.439 178.047 176.600 0.013 0.000 0.982 10 E CA 2.413 58.803 56.400 -0.018 0.000 0.803 10 E CB 0.216 29.897 29.700 -0.031 0.000 0.755 10 E HN -0.568 7.648 8.360 -0.074 0.099 0.453 11 Q N -3.430 116.381 119.800 0.019 0.000 2.368 11 Q HA -0.221 4.136 4.340 0.027 0.000 0.210 11 Q C 0.868 176.902 176.000 0.057 0.000 0.982 11 Q CA 1.312 57.135 55.803 0.035 0.000 0.884 11 Q CB -0.181 28.578 28.738 0.036 0.000 0.933 11 Q HN -0.116 8.053 8.270 0.009 0.106 0.460 12 L N -0.523 120.747 121.223 0.079 0.000 2.435 12 L HA -0.143 4.276 4.340 0.132 0.000 0.258 12 L C -0.274 176.653 176.870 0.094 0.000 1.257 12 L CA 0.229 55.141 54.840 0.121 0.000 0.823 12 L CB 0.113 42.279 42.059 0.179 0.000 1.111 12 L HN -0.561 7.544 8.230 0.068 0.166 0.543 13 T N -4.810 109.808 114.554 0.106 0.000 2.916 13 T HA 0.294 4.681 4.350 0.062 0.000 0.292 13 T C 0.396 175.147 174.700 0.084 0.000 1.064 13 T CA -2.340 59.805 62.100 0.076 0.000 1.011 13 T CB 1.694 70.595 68.868 0.056 0.000 1.152 13 T HN -0.296 8.026 8.240 0.137 0.000 0.510 14 E N 1.861 122.097 120.200 0.060 0.000 2.219 14 E HA -0.444 3.945 4.350 0.065 0.000 0.198 14 E C 1.864 178.499 176.600 0.059 0.000 0.998 14 E CA 3.452 59.885 56.400 0.056 0.000 0.818 14 E CB -0.542 29.180 29.700 0.036 0.000 0.741 14 E HN 0.490 8.879 8.360 0.048 0.000 0.477 15 E N -2.078 118.151 120.200 0.048 0.000 2.107 15 E HA -0.295 4.071 4.350 0.026 0.000 0.191 15 E C 2.118 178.739 176.600 0.034 0.000 0.982 15 E CA 2.501 58.920 56.400 0.031 0.000 0.809 15 E CB -0.374 29.335 29.700 0.015 0.000 0.756 15 E HN 0.193 8.548 8.360 0.045 0.032 0.459 16 Q N -0.075 119.763 119.800 0.064 0.000 1.993 16 Q HA -0.243 4.039 4.340 -0.097 0.000 0.202 16 Q C 2.608 178.761 176.000 0.254 0.000 0.984 16 Q CA 2.610 58.453 55.803 0.066 0.000 0.837 16 Q CB -0.475 28.372 28.738 0.181 0.000 0.902 16 Q HN -0.362 7.855 8.270 0.077 0.100 0.423 17 K N -2.281 118.328 120.400 0.349 0.000 2.152 17 K HA -0.386 4.317 4.320 0.639 0.000 0.206 17 K C 2.486 179.241 176.600 0.257 0.000 1.048 17 K CA 3.446 59.967 56.287 0.388 0.000 0.933 17 K CB -0.616 32.014 32.500 0.218 0.000 0.721 17 K HN -0.199 8.203 8.250 0.253 0.000 0.447 18 N N -1.533 117.253 118.700 0.144 0.000 2.216 18 N HA -0.193 4.588 4.740 0.068 0.000 0.183 18 N C 2.031 177.580 175.510 0.064 0.000 1.017 18 N CA 2.733 55.830 53.050 0.078 0.000 0.861 18 N CB 0.210 38.722 38.487 0.041 0.000 0.986 18 N HN -0.585 7.765 8.380 0.127 0.106 0.428 19 E N 0.134 120.354 120.200 0.034 0.000 2.216 19 E HA -0.223 4.118 4.350 -0.015 0.000 0.192 19 E C 2.205 178.800 176.600 -0.008 0.000 0.988 19 E CA 2.332 58.714 56.400 -0.029 0.000 0.834 19 E CB -0.360 29.276 29.700 -0.107 0.000 0.772 19 E HN 0.010 8.201 8.360 0.034 0.189 0.479 20 F N -1.277 118.727 119.950 0.089 0.000 2.269 20 F HA -0.292 4.314 4.527 0.131 0.000 0.301 20 F C 1.843 177.663 175.800 0.033 0.000 1.082 20 F CA 3.406 61.470 58.000 0.106 0.000 1.360 20 F CB -0.267 38.844 39.000 0.184 0.000 1.041 20 F HN 0.226 8.523 8.300 0.203 0.124 0.512 21 K N -1.029 119.483 120.400 0.188 0.000 2.243 21 K HA -0.193 4.165 4.320 0.063 0.000 0.201 21 K C 1.266 177.907 176.600 0.068 0.000 1.051 21 K CA 1.849 58.185 56.287 0.080 0.000 0.970 21 K CB -0.424 32.084 32.500 0.014 0.000 0.755 21 K HN -0.620 7.703 8.250 0.179 0.034 0.465 22 A N -0.630 122.216 122.820 0.043 0.000 1.854 22 A HA -0.108 4.214 4.320 0.004 0.000 0.214 22 A C 1.706 179.277 177.584 -0.021 0.000 1.192 22 A CA 2.759 54.797 52.037 0.003 0.000 0.611 22 A CB -0.852 18.135 19.000 -0.021 0.000 0.832 22 A HN -0.696 7.337 8.150 0.048 0.146 0.442 23 A N -1.083 121.721 122.820 -0.026 0.000 1.892 23 A HA -0.325 3.862 4.320 -0.222 0.000 0.218 23 A C 1.603 179.164 177.584 -0.039 0.000 1.188 23 A CA 3.027 55.013 52.037 -0.086 0.000 0.631 23 A CB -0.826 18.209 19.000 0.059 0.000 0.822 23 A HN -0.334 7.816 8.150 -0.000 0.000 0.447 24 F N -1.805 118.040 119.950 -0.176 0.000 2.120 24 F HA -0.461 3.925 4.527 -0.236 0.000 0.300 24 F C 1.174 176.952 175.800 -0.037 0.000 1.095 24 F CA 4.185 62.084 58.000 -0.167 0.000 1.249 24 F CB 0.119 39.011 39.000 -0.180 0.000 0.995 24 F HN -0.618 7.732 8.300 0.085 0.000 0.480 25 D N -1.172 119.322 120.400 0.156 0.000 2.097 25 D HA -0.253 4.470 4.640 0.138 0.000 0.197 25 D C 1.601 177.887 176.300 -0.023 0.000 0.984 25 D CA 3.225 57.274 54.000 0.082 0.000 0.826 25 D CB -0.198 40.634 40.800 0.053 0.000 0.973 25 D HN -0.714 7.650 8.370 0.150 0.096 0.460 26 I N -1.667 118.835 120.570 -0.113 0.000 2.361 26 I HA -0.443 3.642 4.170 -0.140 0.000 0.251 26 I C 2.721 178.692 176.117 -0.244 0.000 1.133 26 I CA 3.483 64.655 61.300 -0.214 0.000 1.413 26 I CB 0.046 37.841 38.000 -0.342 0.000 1.073 26 I HN -0.202 7.875 8.210 -0.109 0.067 0.424 27 F N -1.704 118.164 119.950 -0.136 0.000 2.234 27 F HA -0.185 4.289 4.527 -0.087 0.000 0.296 27 F C 1.122 176.831 175.800 -0.153 0.000 1.089 27 F CA 2.610 60.517 58.000 -0.156 0.000 1.343 27 F CB 0.335 39.175 39.000 -0.266 0.000 1.040 27 F HN -0.159 7.937 8.300 -0.153 0.112 0.498 28 V N -6.605 113.310 119.914 0.001 0.000 3.170 28 V HA 0.151 4.268 4.120 -0.006 0.000 0.354 28 V C -0.216 175.884 176.094 0.010 0.000 1.350 28 V CA -1.982 60.309 62.300 -0.015 0.000 1.244 28 V CB -1.385 30.414 31.823 -0.040 0.000 1.222 28 V HN -0.391 7.701 8.190 -0.027 0.082 0.478 29 L N 0.771 121.993 121.223 -0.001 0.000 2.079 29 L HA -0.163 4.193 4.340 -0.000 -0.016 0.210 29 L C 1.148 178.020 176.870 0.004 0.000 1.081 29 L CA 2.214 57.050 54.840 -0.005 0.000 0.752 29 L CB -0.885 41.158 42.059 -0.027 0.000 0.896 29 L HN -0.862 7.267 8.230 -0.009 0.095 0.433 30 G N -4.622 104.182 108.800 0.008 0.000 2.719 30 G HA2 -0.005 3.959 3.960 0.008 0.000 0.211 30 G HA3 -0.005 3.961 3.960 0.010 0.000 0.211 30 G C -0.974 173.935 174.900 0.015 0.000 1.140 30 G CA -0.503 44.603 45.100 0.010 0.000 0.790 30 G HN -0.156 8.127 8.290 0.009 0.013 0.529 31 A N 1.139 123.969 122.820 0.017 0.000 2.546 31 A HA -0.117 4.214 4.320 0.018 0.000 0.243 31 A C 0.444 178.043 177.584 0.026 0.000 1.063 31 A CA 0.272 52.321 52.037 0.020 0.000 0.757 31 A CB 0.564 19.574 19.000 0.017 0.000 0.991 31 A HN -0.346 7.715 8.150 0.016 0.099 0.503 32 E N 3.572 123.787 120.200 0.025 0.000 2.102 32 E HA -0.201 4.164 4.350 0.025 0.000 0.190 32 E C 0.562 177.182 176.600 0.033 0.000 0.971 32 E CA 1.494 57.909 56.400 0.026 0.000 0.821 32 E CB 0.046 29.758 29.700 0.020 0.000 0.777 32 E HN 0.366 8.739 8.360 0.022 0.000 0.460 33 D N -1.047 119.374 120.400 0.036 0.000 2.149 33 D HA 0.005 4.669 4.640 0.040 0.000 0.201 33 D C 0.374 176.713 176.300 0.066 0.000 0.972 33 D CA 1.030 55.057 54.000 0.045 0.000 0.835 33 D CB 0.263 41.088 40.800 0.043 0.000 0.966 33 D HN -0.201 8.188 8.370 0.032 0.000 0.476 34 G N -1.324 107.520 108.800 0.073 0.000 2.226 34 G HA2 -0.346 3.679 3.960 0.107 0.000 0.176 34 G HA3 -0.346 3.695 3.960 0.134 0.000 0.176 34 G C -1.342 173.656 174.900 0.163 0.000 1.042 34 G CA -0.245 44.926 45.100 0.119 0.000 0.732 34 G HN 0.064 8.387 8.290 0.055 0.000 0.494 35 C N -1.427 117.921 119.300 0.080 0.000 2.698 35 C HA 0.290 4.821 4.460 0.119 0.000 0.309 35 C C -1.186 173.774 174.990 -0.051 0.000 1.186 35 C CA -1.610 57.443 59.018 0.057 0.000 1.474 35 C CB 2.523 30.313 27.740 0.084 0.000 2.020 35 C HN -0.607 7.653 8.230 0.050 0.000 0.474 36 I N 5.458 125.941 120.570 -0.146 0.000 2.308 36 I HA -0.029 4.069 4.170 -0.121 0.000 0.293 36 I C -0.886 175.197 176.117 -0.058 0.000 1.078 36 I CA 0.378 61.589 61.300 -0.150 0.000 1.292 36 I CB -0.576 37.261 38.000 -0.272 0.000 1.423 36 I HN 0.651 8.762 8.210 -0.164 0.000 0.493 37 S N 6.790 122.470 115.700 -0.033 0.000 2.632 37 S HA 0.361 4.824 4.470 -0.012 0.000 0.271 37 S C 1.297 175.883 174.600 -0.023 0.000 1.260 37 S CA -0.603 57.587 58.200 -0.016 0.000 1.010 37 S CB 1.650 64.848 63.200 -0.004 0.000 0.965 37 S HN -0.370 8.116 8.310 -0.028 -0.193 0.534 38 T N 3.679 118.220 114.554 -0.021 0.000 2.778 38 T HA -0.394 3.932 4.350 -0.041 0.000 0.269 38 T C 1.521 176.212 174.700 -0.015 0.000 1.050 38 T CA 3.857 65.941 62.100 -0.026 0.000 1.137 38 T CB 0.044 68.898 68.868 -0.023 0.000 0.860 38 T HN 0.772 9.002 8.240 -0.016 0.000 0.468 39 K N -2.339 118.059 120.400 -0.004 0.000 2.103 39 K HA -0.283 4.040 4.320 0.006 0.000 0.204 39 K C 2.132 178.744 176.600 0.019 0.000 1.052 39 K CA 3.109 59.400 56.287 0.006 0.000 0.945 39 K CB -0.947 31.558 32.500 0.008 0.000 0.722 39 K HN 0.070 8.292 8.250 -0.005 0.024 0.443 40 E N 0.514 120.726 120.200 0.020 0.000 2.051 40 E HA -0.274 4.111 4.350 0.057 0.000 0.192 40 E C 2.384 179.032 176.600 0.081 0.000 0.991 40 E CA 3.130 59.559 56.400 0.049 0.000 0.799 40 E CB -0.553 29.171 29.700 0.039 0.000 0.748 40 E HN -0.851 7.423 8.360 0.007 0.091 0.449 41 L N -1.186 120.045 121.223 0.014 0.000 2.042 41 L HA -0.296 4.029 4.340 -0.025 0.000 0.210 41 L C 1.988 178.891 176.870 0.055 0.000 1.076 41 L CA 2.940 57.766 54.840 -0.024 0.000 0.749 41 L CB -0.247 41.733 42.059 -0.133 0.000 0.893 41 L HN 0.048 8.266 8.230 -0.021 0.000 0.432 42 G N -3.482 105.335 108.800 0.029 0.000 2.422 42 G HA2 -0.371 3.608 3.960 0.032 0.000 0.218 42 G HA3 -0.371 3.601 3.960 0.019 0.000 0.218 42 G C 1.153 176.088 174.900 0.057 0.000 1.140 42 G CA 1.882 47.003 45.100 0.035 0.000 0.775 42 G HN -0.412 7.884 8.290 0.010 0.000 0.545 43 K N 0.937 121.377 120.400 0.066 0.000 2.152 43 K HA -0.276 4.072 4.320 0.047 0.000 0.206 43 K C 2.357 179.008 176.600 0.083 0.000 1.048 43 K CA 2.926 59.252 56.287 0.065 0.000 0.933 43 K CB -0.320 32.218 32.500 0.062 0.000 0.721 43 K HN -0.303 7.876 8.250 0.062 0.108 0.447 44 V N -0.868 119.129 119.914 0.138 0.000 2.591 44 V HA -0.321 3.860 4.120 0.102 0.000 0.249 44 V C 1.742 177.909 176.094 0.121 0.000 1.053 44 V CA 3.640 66.034 62.300 0.156 0.000 1.068 44 V CB -0.266 31.752 31.823 0.325 0.000 0.689 44 V HN -0.675 7.491 8.190 0.168 0.124 0.462 45 M N -1.535 118.132 119.600 0.111 0.000 2.319 45 M HA -0.223 4.308 4.480 0.085 0.000 0.265 45 M C 2.243 178.573 176.300 0.051 0.000 1.068 45 M CA 1.934 57.280 55.300 0.077 0.000 1.118 45 M CB -1.687 30.948 32.600 0.058 0.000 1.395 45 M HN -0.927 7.325 8.290 0.116 0.108 0.435 46 R N -0.711 119.817 120.500 0.046 0.000 2.073 46 R HA -0.042 4.569 4.340 0.026 -0.255 0.229 46 R C 2.216 178.533 176.300 0.028 0.000 1.120 46 R CA 2.745 58.864 56.100 0.032 0.000 0.967 46 R CB -0.158 30.159 30.300 0.028 0.000 0.862 46 R HN -0.435 7.746 8.270 0.054 0.121 0.436 47 M N -2.656 116.963 119.600 0.032 0.000 2.492 47 M HA -0.145 4.346 4.480 0.018 0.000 0.262 47 M C 1.280 177.594 176.300 0.022 0.000 1.090 47 M CA 2.123 57.437 55.300 0.023 0.000 1.110 47 M CB -0.197 32.415 32.600 0.020 0.000 1.407 47 M HN -0.789 7.526 8.290 0.041 0.000 0.470 48 L N -1.663 119.579 121.223 0.032 0.000 2.156 48 L HA -0.146 4.209 4.340 0.025 0.000 0.208 48 L C 1.077 177.961 176.870 0.023 0.000 1.095 48 L CA 1.305 56.163 54.840 0.031 0.000 0.770 48 L CB 0.796 42.883 42.059 0.046 0.000 0.914 48 L HN -0.463 7.635 8.230 0.041 0.157 0.439 49 G N -4.929 103.884 108.800 0.022 0.000 2.273 49 G HA2 -0.233 3.736 3.960 0.014 0.000 0.162 49 G HA3 -0.233 3.737 3.960 0.015 0.000 0.162 49 G C -0.460 174.450 174.900 0.016 0.000 1.006 49 G CA -0.478 44.632 45.100 0.017 0.000 0.704 49 G HN -0.690 7.595 8.290 0.025 0.020 0.487 50 Q N -0.019 119.793 119.800 0.020 0.000 2.699 50 Q HA 0.359 4.707 4.340 0.013 0.000 0.240 50 Q C -1.659 174.351 176.000 0.016 0.000 1.033 50 Q CA -2.082 53.731 55.803 0.017 0.000 0.938 50 Q CB 2.935 31.684 28.738 0.019 0.000 1.312 50 Q HN -0.217 8.068 8.270 0.025 0.000 0.507 51 N N -0.993 117.714 118.700 0.013 0.000 2.732 51 N HA 0.215 4.964 4.740 0.014 0.000 0.230 51 N C -2.616 172.898 175.510 0.007 0.000 1.487 51 N CA -1.767 51.289 53.050 0.011 0.000 0.765 51 N CB 0.745 39.237 38.487 0.008 0.000 1.384 51 N HN 0.277 8.663 8.380 0.011 0.000 0.530 52 P HA 0.072 4.490 4.420 -0.003 0.000 0.271 52 P C -0.517 176.781 177.300 -0.003 0.000 1.233 52 P CA -0.235 62.864 63.100 -0.001 0.000 0.764 52 P CB 0.545 32.243 31.700 -0.003 0.000 0.825 53 T N 4.486 119.036 114.554 -0.006 0.000 2.939 53 T HA -0.122 4.225 4.350 -0.004 0.000 0.319 53 T C 0.243 174.937 174.700 -0.010 0.000 1.082 53 T CA -1.543 60.553 62.100 -0.007 0.000 1.133 53 T CB 1.085 69.948 68.868 -0.009 0.000 1.019 53 T HN 0.131 8.367 8.240 -0.007 0.000 0.548 54 P HA 0.024 4.437 4.420 -0.011 0.000 0.226 54 P C 0.849 178.141 177.300 -0.015 0.000 1.153 54 P CA 1.612 64.706 63.100 -0.010 0.000 0.777 54 P CB 0.477 32.173 31.700 -0.006 0.000 0.794 55 E N -1.579 118.613 120.200 -0.014 0.000 2.285 55 E HA -0.221 4.119 4.350 -0.016 0.000 0.194 55 E C 2.403 178.989 176.600 -0.023 0.000 0.997 55 E CA 2.614 59.004 56.400 -0.017 0.000 0.845 55 E CB -0.665 29.027 29.700 -0.014 0.000 0.782 55 E HN -0.206 8.096 8.360 -0.012 0.050 0.491 56 E N 0.501 120.686 120.200 -0.025 0.000 2.033 56 E HA -0.171 4.160 4.350 -0.032 0.000 0.189 56 E C 2.216 178.791 176.600 -0.043 0.000 0.979 56 E CA 2.208 58.588 56.400 -0.032 0.000 0.802 56 E CB -0.393 29.288 29.700 -0.031 0.000 0.763 56 E HN -0.644 7.559 8.360 -0.021 0.144 0.449 57 L N -0.793 120.404 121.223 -0.042 0.000 1.989 57 L HA -0.436 3.861 4.340 -0.071 0.000 0.211 57 L C 2.036 178.876 176.870 -0.050 0.000 1.071 57 L CA 3.637 58.444 54.840 -0.054 0.000 0.749 57 L CB -0.402 41.629 42.059 -0.048 0.000 0.890 57 L HN -0.820 7.389 8.230 -0.034 0.000 0.431 58 Q N -1.426 118.352 119.800 -0.036 0.000 2.045 58 Q HA -0.466 3.857 4.340 -0.029 0.000 0.206 58 Q C 2.175 178.154 176.000 -0.034 0.000 0.991 58 Q CA 3.013 58.798 55.803 -0.030 0.000 0.851 58 Q CB -0.857 27.868 28.738 -0.022 0.000 0.911 58 Q HN -0.345 7.907 8.270 -0.031 0.000 0.418 59 E N -1.525 118.654 120.200 -0.035 0.000 2.204 59 E HA -0.241 4.090 4.350 -0.033 0.000 0.194 59 E C 2.400 178.971 176.600 -0.049 0.000 0.989 59 E CA 2.114 58.492 56.400 -0.037 0.000 0.824 59 E CB -0.437 29.243 29.700 -0.033 0.000 0.756 59 E HN -0.672 7.668 8.360 -0.033 0.000 0.477 60 M N 1.747 121.312 119.600 -0.059 0.000 2.098 60 M HA -0.300 4.133 4.480 -0.078 0.000 0.262 60 M C 2.250 178.500 176.300 -0.083 0.000 1.072 60 M CA 4.079 59.331 55.300 -0.079 0.000 1.133 60 M CB 0.397 32.939 32.600 -0.096 0.000 1.344 60 M HN -0.049 8.066 8.290 -0.056 0.142 0.414 61 I N -2.954 117.571 120.570 -0.074 0.000 2.248 61 I HA -0.513 3.611 4.170 -0.076 0.000 0.248 61 I C 1.526 177.613 176.117 -0.050 0.000 1.107 61 I CA 3.518 64.781 61.300 -0.062 0.000 1.373 61 I CB -0.274 37.701 38.000 -0.042 0.000 1.055 61 I HN 0.281 8.449 8.210 -0.070 0.000 0.418 62 D N -2.034 118.339 120.400 -0.044 0.000 2.144 62 D HA -0.223 4.398 4.640 -0.031 0.000 0.200 62 D C 1.709 177.981 176.300 -0.046 0.000 0.978 62 D CA 2.448 56.425 54.000 -0.037 0.000 0.833 62 D CB 0.516 41.298 40.800 -0.031 0.000 0.961 62 D HN -0.687 7.646 8.370 -0.044 0.011 0.470 63 E N -1.386 118.780 120.200 -0.056 0.000 2.274 63 E HA -0.166 4.151 4.350 -0.055 0.000 0.194 63 E C 1.016 177.567 176.600 -0.082 0.000 0.996 63 E CA 2.232 58.594 56.400 -0.064 0.000 0.840 63 E CB 0.578 30.238 29.700 -0.066 0.000 0.772 63 E HN -0.637 7.595 8.360 -0.058 0.094 0.491 64 V N -1.092 118.766 119.914 -0.092 0.000 2.776 64 V HA 0.071 4.111 4.120 -0.134 0.000 0.332 64 V C -1.817 174.221 176.094 -0.094 0.000 1.201 64 V CA -0.746 61.483 62.300 -0.118 0.000 1.401 64 V CB -0.162 31.570 31.823 -0.151 0.000 1.552 64 V HN -0.520 7.477 8.190 -0.084 0.143 0.605 65 D N 0.303 120.660 120.400 -0.072 0.000 2.350 65 D HA 0.234 5.080 4.640 -0.041 -0.231 0.245 65 D C 0.039 176.309 176.300 -0.051 0.000 1.036 65 D CA -1.402 52.569 54.000 -0.049 0.000 0.848 65 D CB 2.237 43.019 40.800 -0.030 0.000 1.307 65 D HN -0.718 7.548 8.370 -0.071 0.061 0.469 66 E N 3.712 123.887 120.200 -0.041 0.000 2.060 66 E HA -0.137 4.183 4.350 -0.049 0.000 0.189 66 E C 0.283 176.870 176.600 -0.021 0.000 0.974 66 E CA 2.286 58.664 56.400 -0.038 0.000 0.808 66 E CB 0.742 30.422 29.700 -0.035 0.000 0.768 66 E HN 0.278 8.769 8.360 -0.031 -0.149 0.453 67 D N -5.067 115.326 120.400 -0.011 0.000 2.441 67 D HA 0.129 4.765 4.640 -0.007 0.000 0.210 67 D C 0.618 176.915 176.300 -0.005 0.000 1.102 67 D CA -0.447 53.550 54.000 -0.005 0.000 0.840 67 D CB 0.450 41.252 40.800 0.003 0.000 0.990 67 D HN -0.578 7.923 8.370 -0.008 -0.136 0.505 68 G N 0.256 109.052 108.800 -0.007 0.000 2.149 68 G HA2 -0.330 3.737 3.960 -0.012 0.000 0.235 68 G HA3 -0.330 3.625 3.960 -0.009 0.000 0.235 68 G C 0.676 175.576 174.900 0.000 0.000 1.018 68 G CA 0.346 45.442 45.100 -0.007 0.000 0.728 68 G HN -0.256 8.279 8.290 -0.010 -0.251 0.508 69 S N 0.491 116.196 115.700 0.008 0.000 2.515 69 S HA -0.160 4.317 4.470 0.012 0.000 0.231 69 S C 1.297 175.906 174.600 0.015 0.000 0.987 69 S CA 0.366 58.575 58.200 0.015 0.000 0.936 69 S CB 0.566 63.781 63.200 0.025 0.000 0.766 69 S HN -0.313 8.368 8.310 0.008 -0.366 0.528 70 G N 2.076 110.883 108.800 0.011 0.000 2.132 70 G HA2 -0.327 3.658 3.960 0.000 0.000 0.234 70 G HA3 -0.327 3.638 3.960 0.007 0.000 0.234 70 G C -1.555 173.356 174.900 0.019 0.000 0.989 70 G CA -0.025 45.080 45.100 0.009 0.000 0.676 70 G HN 0.172 8.718 8.290 0.007 -0.251 0.522 71 T N -3.904 110.671 114.554 0.035 0.000 2.912 71 T HA 0.210 4.588 4.350 0.047 0.000 0.299 71 T C -0.936 173.820 174.700 0.094 0.000 1.052 71 T CA -2.538 59.599 62.100 0.061 0.000 0.996 71 T CB 3.345 72.261 68.868 0.080 0.000 1.070 71 T HN -0.975 7.341 8.240 0.033 -0.056 0.465 72 V N 4.143 124.137 119.914 0.133 0.000 2.406 72 V HA 0.039 4.438 4.120 0.150 -0.189 0.272 72 V C -0.682 175.666 176.094 0.424 0.000 1.043 72 V CA -0.491 61.941 62.300 0.219 0.000 0.915 72 V CB 0.349 32.320 31.823 0.246 0.000 0.988 72 V HN 0.241 8.494 8.190 0.105 0.000 0.466 73 D N 5.835 126.435 120.400 0.334 0.000 2.437 73 D HA 0.240 5.179 4.640 0.499 0.000 0.259 73 D C 0.803 177.230 176.300 0.213 0.000 1.118 73 D CA -0.633 53.552 54.000 0.308 0.000 1.017 73 D CB 3.058 43.928 40.800 0.117 0.000 1.120 73 D HN -0.061 8.585 8.370 0.193 -0.161 0.541 74 F N -0.452 119.348 119.950 -0.250 0.000 2.192 74 F HA -0.417 3.998 4.527 -0.187 0.000 0.301 74 F C 0.616 176.412 175.800 -0.007 0.000 1.079 74 F CA 3.052 60.912 58.000 -0.234 0.000 1.303 74 F CB 0.110 38.881 39.000 -0.382 0.000 1.024 74 F HN 0.240 8.463 8.300 -0.128 0.000 0.494 75 D N -0.927 118.816 120.400 -1.095 0.000 2.110 75 D HA -0.231 3.726 4.640 -1.138 0.000 0.202 75 D C 2.003 178.109 176.300 -0.323 0.000 0.975 75 D CA 3.724 57.168 54.000 -0.927 0.000 0.839 75 D CB -0.338 40.013 40.800 -0.748 0.000 0.996 75 D HN 0.146 8.025 8.370 -0.768 0.030 0.464 76 E N 0.059 120.159 120.200 -0.167 0.000 2.265 76 E HA -0.303 3.937 4.350 -0.182 0.000 0.196 76 E C 1.919 178.501 176.600 -0.030 0.000 0.996 76 E CA 2.487 58.830 56.400 -0.096 0.000 0.832 76 E CB -0.459 29.228 29.700 -0.022 0.000 0.756 76 E HN 0.149 8.417 8.360 -0.152 0.000 0.491 77 W N -0.455 120.785 121.300 -0.099 0.000 2.453 77 W HA -0.147 4.515 4.660 0.003 0.000 0.289 77 W C 0.601 177.057 176.519 -0.105 0.000 1.215 77 W CA 3.672 61.008 57.345 -0.015 0.000 1.297 77 W CB 0.428 29.989 29.460 0.168 0.000 1.113 77 W HN 0.265 8.520 8.180 0.204 0.047 0.551 78 L N -2.288 118.919 121.223 -0.027 0.000 2.093 78 L HA -0.362 3.773 4.340 -0.342 0.000 0.208 78 L C 1.908 178.763 176.870 -0.026 0.000 1.085 78 L CA 2.784 57.528 54.840 -0.160 0.000 0.755 78 L CB -0.100 41.859 42.059 -0.166 0.000 0.904 78 L HN -0.813 7.301 8.230 -0.036 0.094 0.435 79 V N -0.895 118.887 119.914 -0.220 0.000 2.591 79 V HA -0.444 3.311 4.120 -0.608 0.000 0.249 79 V C 0.969 176.856 176.094 -0.345 0.000 1.053 79 V CA 3.234 65.168 62.300 -0.610 0.000 1.068 79 V CB 0.050 31.187 31.823 -1.143 0.000 0.689 79 V HN -0.627 7.412 8.190 -0.230 0.013 0.462 80 M N 0.190 119.612 119.600 -0.296 0.000 2.267 80 M HA -0.459 3.864 4.480 -0.263 0.000 0.263 80 M C 1.415 177.575 176.300 -0.235 0.000 1.063 80 M CA 3.670 58.793 55.300 -0.296 0.000 1.090 80 M CB -0.127 32.218 32.600 -0.424 0.000 1.392 80 M HN -0.603 7.426 8.290 -0.283 0.091 0.422 81 M N -2.065 117.436 119.600 -0.166 0.000 2.077 81 M HA -0.253 4.178 4.480 -0.081 0.000 0.261 81 M C 2.371 178.661 176.300 -0.017 0.000 1.070 81 M CA 2.689 57.960 55.300 -0.048 0.000 1.125 81 M CB -1.233 31.432 32.600 0.108 0.000 1.339 81 M HN -0.660 7.503 8.290 -0.164 0.028 0.409 82 V N 0.485 120.405 119.914 0.011 0.000 2.427 82 V HA -0.409 3.737 4.120 0.043 0.000 0.248 82 V C 1.846 177.928 176.094 -0.021 0.000 1.051 82 V CA 2.976 65.294 62.300 0.031 0.000 1.048 82 V CB -0.321 31.569 31.823 0.112 0.000 0.666 82 V HN -0.605 7.599 8.190 0.023 0.000 0.456 83 R N -1.972 118.479 120.500 -0.082 0.000 2.139 83 R HA -0.334 3.957 4.340 -0.082 0.000 0.243 83 R C 1.975 178.231 176.300 -0.073 0.000 1.145 83 R CA 3.422 59.463 56.100 -0.098 0.000 0.976 83 R CB -0.955 29.254 30.300 -0.152 0.000 0.866 83 R HN 0.372 8.571 8.270 -0.118 0.000 0.449 84 C N -2.779 116.478 119.300 -0.072 0.000 2.475 84 C HA -0.202 4.221 4.460 -0.060 0.000 0.279 84 C C 2.928 177.899 174.990 -0.031 0.000 1.322 84 C CA 2.409 61.393 59.018 -0.057 0.000 1.734 84 C CB -0.347 27.353 27.740 -0.067 0.000 2.005 84 C HN -0.680 7.480 8.230 -0.081 0.021 0.495 85 M N -0.565 119.024 119.600 -0.017 0.000 2.394 85 M HA -0.264 4.215 4.480 -0.002 0.000 0.264 85 M C 0.591 176.890 176.300 -0.002 0.000 1.073 85 M CA 2.923 58.222 55.300 -0.001 0.000 1.111 85 M CB 0.247 32.856 32.600 0.015 0.000 1.401 85 M HN -0.698 7.489 8.290 -0.018 0.092 0.448 86 K N -4.103 116.293 120.400 -0.008 0.000 2.792 86 K HA 0.338 4.656 4.320 -0.003 0.000 0.207 86 K C -1.416 175.174 176.600 -0.017 0.000 1.103 86 K CA -1.685 54.599 56.287 -0.006 0.000 1.048 86 K CB -0.682 31.821 32.500 0.004 0.000 0.777 86 K HN -0.315 7.791 8.250 -0.015 0.136 0.468 87 D N 0.859 121.244 120.400 -0.025 0.000 2.434 87 D HA -0.220 4.427 4.640 -0.039 -0.031 0.252 87 D C 0.297 176.582 176.300 -0.024 0.000 1.185 87 D CA 1.553 55.534 54.000 -0.032 0.000 0.886 87 D CB 0.679 41.457 40.800 -0.037 0.000 1.148 87 D HN -0.773 7.434 8.370 -0.024 0.148 0.483 88 D N 2.135 122.520 120.400 -0.024 0.000 2.461 88 D HA -0.018 4.612 4.640 -0.017 0.000 0.266 88 D C 0.465 176.752 176.300 -0.021 0.000 1.085 88 D CA 0.290 54.279 54.000 -0.019 0.000 0.887 88 D CB 0.499 41.290 40.800 -0.015 0.000 1.309 88 D HN 0.440 8.793 8.370 -0.029 0.000 0.498 89 S N 0.000 115.685 115.700 -0.026 0.000 2.498 89 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 89 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 89 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 89 S HN 0.000 8.292 8.310 -0.029 0.000 0.517