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 1qpm_26_A DATA FIRST_RESID 13 DATA SEQUENCE KSIWCSPQEI MAADGMPGSV AGVHYRANVQ GWTKRKKEGV KGGKAVEYDV DATA SEQUENCE MSMPTKEREQ VIAHLGLST 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 13 K HA 0.000 4.344 4.320 0.040 0.000 0.000 13 K C 0.000 176.630 176.600 0.049 0.000 0.000 13 K CA 0.000 56.313 56.287 0.044 0.000 0.000 13 K CB 0.000 32.512 32.500 0.020 0.000 0.000 14 S N 0.806 116.576 115.700 0.118 0.000 2.565 14 S HA -0.049 4.414 4.470 -0.012 0.000 0.276 14 S C -0.753 173.895 174.600 0.079 0.000 1.326 14 S CA -0.088 58.189 58.200 0.128 0.000 1.045 14 S CB 0.570 64.068 63.200 0.496 0.000 0.918 14 S HN -0.488 7.911 8.310 0.149 0.000 0.505 15 I N 4.527 124.956 120.570 -0.235 0.000 2.378 15 I HA 0.141 4.328 4.170 0.028 0.000 0.291 15 I C -1.643 174.187 176.117 -0.480 0.000 0.992 15 I CA -0.261 60.926 61.300 -0.188 0.000 1.154 15 I CB 1.970 39.865 38.000 -0.175 0.000 1.315 15 I HN 0.155 8.132 8.210 -0.387 0.000 0.448 16 W N 5.093 126.396 121.300 0.005 0.000 2.900 16 W HA 0.496 5.345 4.660 0.025 -0.174 0.336 16 W C -0.797 175.743 176.519 0.034 0.000 1.064 16 W CA -0.685 56.670 57.345 0.017 0.000 1.237 16 W CB 2.870 32.332 29.460 0.004 0.000 1.391 16 W HN 0.085 8.413 8.180 0.246 0.000 0.468 17 C N 3.658 123.107 119.300 0.248 0.000 2.626 17 C HA 0.544 5.183 4.460 0.165 -0.080 0.310 17 C C -0.225 174.910 174.990 0.242 0.000 1.191 17 C CA -1.510 57.621 59.018 0.188 0.000 1.517 17 C CB 4.021 31.827 27.740 0.110 0.000 2.102 17 C HN 0.252 8.631 8.230 0.250 0.000 0.479 18 S N 3.503 119.318 115.700 0.192 0.000 2.600 18 S HA 0.486 5.105 4.470 0.249 0.000 0.265 18 S C -0.311 174.432 174.600 0.239 0.000 1.325 18 S CA -1.431 56.897 58.200 0.214 0.000 1.002 18 S CB -0.414 62.870 63.200 0.141 0.000 0.921 18 S HN 0.100 8.633 8.310 0.147 -0.134 0.554 19 P HA -0.269 4.258 4.420 0.179 0.000 0.219 19 P C 1.403 178.778 177.300 0.124 0.000 1.146 19 P CA 2.226 65.466 63.100 0.233 0.000 0.808 19 P CB 0.058 31.958 31.700 0.333 0.000 0.779 20 Q N -0.882 118.985 119.800 0.112 0.000 2.020 20 Q HA -0.383 3.992 4.340 0.058 0.000 0.202 20 Q C 2.393 178.410 176.000 0.027 0.000 0.982 20 Q CA 3.918 59.759 55.803 0.064 0.000 0.838 20 Q CB -0.703 28.072 28.738 0.061 0.000 0.899 20 Q HN 0.384 8.697 8.270 0.135 0.037 0.423 21 E N -0.981 119.235 120.200 0.028 0.000 2.077 21 E HA -0.272 4.045 4.350 -0.056 0.000 0.193 21 E C 2.795 179.347 176.600 -0.081 0.000 0.989 21 E CA 2.506 58.888 56.400 -0.030 0.000 0.800 21 E CB -0.252 29.448 29.700 0.000 0.000 0.746 21 E HN -0.589 7.807 8.360 0.060 0.000 0.452 22 I N 0.448 121.005 120.570 -0.021 0.000 2.202 22 I HA -0.449 3.680 4.170 -0.068 0.000 0.242 22 I C 1.930 178.020 176.117 -0.046 0.000 1.091 22 I CA 3.695 64.972 61.300 -0.038 0.000 1.368 22 I CB 0.116 38.111 38.000 -0.008 0.000 1.058 22 I HN -0.643 7.512 8.210 0.033 0.075 0.410 23 M N -1.737 117.855 119.600 -0.014 0.000 2.252 23 M HA -0.390 4.093 4.480 0.004 0.000 0.257 23 M C 1.427 177.714 176.300 -0.022 0.000 1.077 23 M CA 3.744 59.043 55.300 -0.003 0.000 1.066 23 M CB -0.340 32.272 32.600 0.021 0.000 1.380 23 M HN 0.619 8.788 8.290 0.011 0.128 0.412 24 A N -3.824 118.951 122.820 -0.074 0.000 2.206 24 A HA -0.010 4.315 4.320 0.007 0.000 0.211 24 A C -0.473 177.045 177.584 -0.111 0.000 1.158 24 A CA 0.060 52.044 52.037 -0.089 0.000 0.761 24 A CB -0.028 18.860 19.000 -0.186 0.000 0.801 24 A HN -0.766 7.186 8.150 -0.094 0.141 0.473 25 A N -2.103 120.644 122.820 -0.122 0.000 2.362 25 A HA 0.057 4.416 4.320 0.065 0.000 0.276 25 A C 0.351 177.964 177.584 0.049 0.000 1.153 25 A CA -1.030 50.995 52.037 -0.020 0.000 0.813 25 A CB 0.660 19.635 19.000 -0.041 0.000 1.081 25 A HN 0.310 8.177 8.150 -0.115 0.215 0.507 26 D N 6.852 127.307 120.400 0.092 0.000 2.117 26 D HA -0.295 4.378 4.640 0.055 0.000 0.197 26 D C 1.474 177.802 176.300 0.047 0.000 0.987 26 D CA 3.692 57.730 54.000 0.063 0.000 0.829 26 D CB -0.153 40.685 40.800 0.063 0.000 0.961 26 D HN 0.610 9.067 8.370 0.146 0.000 0.460 27 G N -3.683 105.146 108.800 0.049 0.000 2.516 27 G HA2 -0.226 3.759 3.960 0.042 0.000 0.221 27 G HA3 -0.226 3.821 3.960 0.048 -0.059 0.221 27 G C -1.190 173.741 174.900 0.051 0.000 1.107 27 G CA 0.858 45.986 45.100 0.047 0.000 0.747 27 G HN 0.116 8.482 8.290 0.057 -0.042 0.567 28 M N -1.116 118.510 119.600 0.044 0.000 2.126 28 M HA 0.491 4.995 4.480 0.041 0.000 0.217 28 M C -2.976 173.337 176.300 0.020 0.000 0.873 28 M CA -2.459 52.863 55.300 0.037 0.000 0.707 28 M CB 0.727 33.354 32.600 0.045 0.000 1.515 28 M HN -0.539 7.579 8.290 0.039 0.195 0.369 29 P HA 0.164 4.593 4.420 0.015 0.000 0.279 29 P C -0.402 176.899 177.300 0.003 0.000 1.276 29 P CA -0.321 62.785 63.100 0.011 0.000 0.801 29 P CB 0.852 32.557 31.700 0.009 0.000 1.127 30 G N -2.941 105.859 108.800 -0.001 0.000 2.619 30 G HA2 -0.233 3.717 3.960 -0.016 0.000 0.686 30 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.686 30 G C -1.496 173.408 174.900 0.007 0.000 1.256 30 G CA -0.749 44.347 45.100 -0.007 0.000 0.826 30 G HN -0.252 8.039 8.290 0.002 0.000 0.619 31 S N -0.289 115.415 115.700 0.006 0.000 2.602 31 S HA 0.116 4.597 4.470 0.019 0.000 0.257 31 S C 1.506 176.131 174.600 0.042 0.000 1.250 31 S CA -0.567 57.643 58.200 0.017 0.000 0.986 31 S CB 1.488 64.691 63.200 0.006 0.000 1.040 31 S HN -0.106 8.201 8.310 -0.006 0.000 0.562 32 V N 0.938 120.882 119.914 0.050 0.000 2.287 32 V HA -0.455 3.750 4.120 0.142 0.000 0.248 32 V C 1.831 178.011 176.094 0.143 0.000 1.053 32 V CA 4.519 66.883 62.300 0.107 0.000 1.027 32 V CB -0.724 31.143 31.823 0.073 0.000 0.646 32 V HN 0.335 8.545 8.190 0.034 0.000 0.447 33 A N -1.037 121.794 122.820 0.018 0.000 1.933 33 A HA -0.231 4.018 4.320 -0.119 0.000 0.218 33 A C 1.935 179.587 177.584 0.114 0.000 1.175 33 A CA 2.878 54.916 52.037 0.002 0.000 0.628 33 A CB -0.733 18.248 19.000 -0.031 0.000 0.814 33 A HN 0.061 8.205 8.150 -0.009 0.000 0.444 34 G N -1.531 107.310 108.800 0.068 0.000 2.469 34 G HA2 -0.345 3.638 3.960 0.038 0.000 0.219 34 G HA3 -0.345 3.621 3.960 0.011 0.000 0.219 34 G C 1.315 176.263 174.900 0.080 0.000 1.150 34 G CA 2.121 47.252 45.100 0.051 0.000 0.763 34 G HN -0.633 7.592 8.290 0.039 0.088 0.561 35 V N 2.824 122.779 119.914 0.068 0.000 2.343 35 V HA -0.445 3.626 4.120 -0.083 0.000 0.247 35 V C 2.133 178.142 176.094 -0.142 0.000 1.051 35 V CA 4.121 66.391 62.300 -0.051 0.000 1.036 35 V CB -0.274 31.506 31.823 -0.071 0.000 0.654 35 V HN -0.416 7.740 8.190 0.095 0.090 0.451 36 H N 0.069 119.077 119.070 -0.104 0.000 2.387 36 H HA -0.345 4.117 4.556 -0.156 0.000 0.299 36 H C 2.245 177.507 175.328 -0.110 0.000 1.090 36 H CA 4.244 60.236 56.048 -0.093 0.000 1.332 36 H CB -0.105 29.668 29.762 0.019 0.000 1.386 36 H HN -0.506 7.934 8.280 0.398 0.079 0.516 37 Y N -0.285 120.007 120.300 -0.014 0.000 2.128 37 Y HA -0.542 3.986 4.550 -0.038 0.000 0.284 37 Y C 1.516 177.329 175.900 -0.145 0.000 1.154 37 Y CA 3.696 61.759 58.100 -0.061 0.000 1.149 37 Y CB 0.106 38.539 38.460 -0.044 0.000 0.976 37 Y HN 0.301 8.644 8.280 0.257 0.091 0.505 38 R N -1.663 118.810 120.500 -0.046 0.000 2.066 38 R HA -0.425 3.840 4.340 -0.125 0.000 0.232 38 R C 2.007 177.994 176.300 -0.522 0.000 1.131 38 R CA 2.905 58.878 56.100 -0.212 0.000 0.955 38 R CB 0.128 30.329 30.300 -0.164 0.000 0.851 38 R HN -0.669 7.632 8.270 0.051 0.000 0.432 39 A N -4.060 118.278 122.820 -0.804 0.000 2.239 39 A HA -0.078 3.216 4.320 -1.711 0.000 0.209 39 A C 0.643 177.871 177.584 -0.594 0.000 1.171 39 A CA 1.538 52.849 52.037 -1.211 0.000 0.768 39 A CB -0.860 17.299 19.000 -1.402 0.000 0.790 39 A HN -0.087 7.646 8.150 -0.696 0.000 0.478 40 N N -1.231 117.215 118.700 -0.423 0.000 2.173 40 N HA -0.177 4.445 4.740 -0.195 0.000 0.184 40 N C 1.313 176.674 175.510 -0.248 0.000 1.025 40 N CA 2.330 55.209 53.050 -0.284 0.000 0.852 40 N CB -0.217 38.074 38.487 -0.327 0.000 0.998 40 N HN -0.586 7.286 8.380 -0.449 0.238 0.427 41 V N -0.534 119.209 119.914 -0.284 0.000 2.358 41 V HA -0.227 3.802 4.120 -0.151 0.000 0.246 41 V C 0.669 176.697 176.094 -0.110 0.000 1.047 41 V CA 1.924 64.116 62.300 -0.179 0.000 1.035 41 V CB 0.317 32.040 31.823 -0.167 0.000 0.658 41 V HN -0.657 7.315 8.190 -0.363 0.000 0.452 42 Q N -1.564 118.154 119.800 -0.138 0.000 2.306 42 Q HA 0.102 4.480 4.340 0.063 0.000 0.241 42 Q C 0.770 176.803 176.000 0.055 0.000 0.948 42 Q CA -0.244 55.569 55.803 0.016 0.000 0.886 42 Q CB 0.675 29.515 28.738 0.169 0.000 1.227 42 Q HN -0.886 7.232 8.270 -0.254 0.000 0.457 43 G N 1.625 110.525 108.800 0.167 0.000 3.636 43 G HA2 0.001 4.026 3.960 0.108 0.000 0.260 43 G HA3 0.001 4.034 3.960 0.122 0.000 0.260 43 G C -1.116 173.968 174.900 0.307 0.000 1.014 43 G CA -0.904 44.295 45.100 0.164 0.000 1.797 43 G HN 0.359 8.752 8.290 0.171 0.000 0.637 44 W N 1.241 122.560 121.300 0.033 0.000 2.187 44 W HA -0.211 4.463 4.660 0.023 0.000 0.348 44 W C 0.145 176.706 176.519 0.070 0.000 1.282 44 W CA -1.093 56.286 57.345 0.057 0.000 1.271 44 W CB -0.019 29.514 29.460 0.121 0.000 1.170 44 W HN -0.683 7.663 8.180 0.383 0.064 0.583 45 T N 5.319 120.008 114.554 0.225 0.000 2.779 45 T HA -0.058 4.391 4.350 0.166 0.000 0.296 45 T C -0.640 174.198 174.700 0.230 0.000 0.938 45 T CA 1.568 63.767 62.100 0.165 0.000 1.119 45 T CB 0.091 68.980 68.868 0.034 0.000 0.891 45 T HN -0.017 8.289 8.240 0.110 0.000 0.526 46 K N 4.957 125.476 120.400 0.198 0.000 2.443 46 K HA 0.981 5.543 4.320 0.018 -0.231 0.251 46 K C -0.805 175.845 176.600 0.083 0.000 0.972 46 K CA -1.943 54.388 56.287 0.073 0.000 0.833 46 K CB 4.157 36.634 32.500 -0.039 0.000 1.317 46 K HN 0.170 8.524 8.250 0.174 0.000 0.441 47 R N 0.595 121.089 120.500 -0.010 0.000 2.564 47 R HA 0.318 4.627 4.340 -0.052 0.000 0.284 47 R C -1.378 174.861 176.300 -0.101 0.000 1.031 47 R CA -0.790 55.262 56.100 -0.081 0.000 0.904 47 R CB 2.405 32.564 30.300 -0.235 0.000 1.199 47 R HN 0.186 8.408 8.270 -0.080 0.000 0.443 48 K N 4.176 124.530 120.400 -0.077 0.000 2.248 48 K HA 0.111 4.400 4.320 -0.051 0.000 0.281 48 K C -0.489 176.069 176.600 -0.070 0.000 1.054 48 K CA -0.426 55.827 56.287 -0.058 0.000 0.903 48 K CB 0.780 33.261 32.500 -0.032 0.000 1.077 48 K HN 0.339 8.549 8.250 -0.067 0.000 0.474 49 K N 6.592 126.955 120.400 -0.062 0.000 2.263 49 K HA 0.197 4.471 4.320 -0.077 0.000 0.272 49 K C -0.876 175.702 176.600 -0.038 0.000 1.033 49 K CA -1.014 55.236 56.287 -0.063 0.000 0.884 49 K CB 2.066 34.526 32.500 -0.067 0.000 1.107 49 K HN 0.584 8.699 8.250 -0.049 0.106 0.460 50 E N 3.948 124.126 120.200 -0.037 0.000 2.391 50 E HA -0.117 4.222 4.350 -0.019 0.000 0.255 50 E C 0.514 177.102 176.600 -0.020 0.000 1.187 50 E CA 0.002 56.387 56.400 -0.025 0.000 0.941 50 E CB 0.126 29.811 29.700 -0.025 0.000 1.010 50 E HN 0.338 8.670 8.360 -0.046 0.000 0.458 51 G N -0.931 107.861 108.800 -0.014 0.000 2.284 51 G HA2 -0.352 3.603 3.960 -0.009 0.000 0.261 51 G HA3 -0.352 3.601 3.960 -0.013 0.000 0.261 51 G C -0.345 174.551 174.900 -0.006 0.000 0.997 51 G CA 0.802 45.895 45.100 -0.010 0.000 0.621 51 G HN 0.334 8.616 8.290 -0.013 0.000 0.534 52 V N 3.228 123.139 119.914 -0.005 0.000 1.909 52 V HA -0.227 3.895 4.120 0.002 0.000 0.253 52 V C -0.447 175.650 176.094 0.005 0.000 1.734 52 V CA -0.272 62.029 62.300 0.002 0.000 1.661 52 V CB -1.713 30.113 31.823 0.006 0.000 1.552 52 V HN -0.396 7.692 8.190 -0.008 0.097 0.506 53 K N 5.474 125.876 120.400 0.002 0.000 2.435 53 K HA -0.442 3.879 4.320 0.001 0.000 0.261 53 K C 0.868 177.470 176.600 0.004 0.000 1.160 53 K CA 0.985 57.274 56.287 0.003 0.000 1.140 53 K CB 0.306 32.809 32.500 0.004 0.000 0.732 53 K HN 0.705 8.869 8.250 0.000 0.087 0.419 54 G N 3.310 112.111 108.800 0.001 0.000 2.425 54 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.298 54 G HA3 -0.271 3.689 3.960 0.000 0.000 0.298 54 G C -0.835 174.066 174.900 0.002 0.000 0.837 54 G CA 0.875 45.975 45.100 0.000 0.000 0.961 54 G HN 0.647 8.937 8.290 0.000 0.000 0.496 55 G N -2.757 106.045 108.800 0.005 0.000 3.159 55 G HA2 -0.052 3.910 3.960 0.004 0.000 0.185 55 G HA3 -0.052 3.921 3.960 0.014 -0.005 0.185 55 G C -1.356 173.553 174.900 0.015 0.000 1.523 55 G CA -0.208 44.898 45.100 0.009 0.000 0.752 55 G HN -0.594 7.669 8.290 0.004 0.029 0.964 56 K N -1.005 119.402 120.400 0.012 0.000 6.958 56 K HA -0.557 3.851 4.320 0.003 -0.086 0.740 56 K C -1.670 174.943 176.600 0.022 0.000 2.386 56 K CA 0.474 56.767 56.287 0.010 0.000 1.731 56 K CB -1.400 31.103 32.500 0.006 0.000 1.907 56 K HN 0.022 8.183 8.250 0.009 0.094 0.304 57 A N 4.183 127.012 122.820 0.015 0.000 2.396 57 A HA 0.070 4.423 4.320 0.054 0.000 0.279 57 A C -1.647 175.942 177.584 0.009 0.000 1.165 57 A CA -0.190 51.863 52.037 0.027 0.000 0.824 57 A CB 0.644 19.654 19.000 0.017 0.000 1.100 57 A HN 0.071 8.222 8.150 0.003 0.000 0.516 58 V N 5.221 125.154 119.914 0.031 0.000 2.370 58 V HA 0.894 5.194 4.120 -0.082 -0.229 0.283 58 V C -1.352 174.657 176.094 -0.141 0.000 1.023 58 V CA -2.198 60.068 62.300 -0.056 0.000 0.857 58 V CB 2.069 33.905 31.823 0.021 0.000 0.985 58 V HN 0.079 8.320 8.190 0.086 0.000 0.443 59 E N 8.518 128.609 120.200 -0.180 0.000 2.221 59 E HA 0.452 4.980 4.350 0.093 -0.122 0.268 59 E C -1.401 175.111 176.600 -0.146 0.000 0.933 59 E CA -1.826 54.563 56.400 -0.018 0.000 0.809 59 E CB 4.134 33.955 29.700 0.200 0.000 1.190 59 E HN -0.259 8.013 8.360 -0.147 0.000 0.406 60 Y N -0.117 120.346 120.300 0.272 0.000 2.393 60 Y HA 0.632 5.532 4.550 0.224 -0.216 0.341 60 Y C -0.400 175.448 175.900 -0.087 0.000 0.988 60 Y CA -1.625 56.578 58.100 0.171 0.000 1.078 60 Y CB 2.509 41.092 38.460 0.204 0.000 1.203 60 Y HN -0.104 8.453 8.280 0.462 0.000 0.453 61 D N 2.044 122.281 120.400 -0.273 0.000 2.316 61 D HA 0.318 4.629 4.640 -0.932 -0.231 0.245 61 D C 0.900 176.920 176.300 -0.467 0.000 1.171 61 D CA -1.756 51.790 54.000 -0.755 0.000 0.856 61 D CB 1.299 41.417 40.800 -1.137 0.000 1.090 61 D HN -0.230 8.051 8.370 -0.148 0.000 0.476 62 V N 7.117 126.799 119.914 -0.388 0.000 2.720 62 V HA -0.338 3.547 4.120 -0.391 0.000 0.256 62 V C 1.131 177.024 176.094 -0.335 0.000 1.082 62 V CA 2.809 64.907 62.300 -0.336 0.000 1.101 62 V CB -0.041 31.644 31.823 -0.229 0.000 0.693 62 V HN 0.674 8.639 8.190 -0.374 0.000 0.479 63 M N -3.707 115.688 119.600 -0.341 0.000 2.659 63 M HA -0.128 4.222 4.480 -0.218 0.000 0.243 63 M C 0.384 176.528 176.300 -0.260 0.000 1.111 63 M CA 0.674 55.815 55.300 -0.266 0.000 1.070 63 M CB -1.048 31.404 32.600 -0.246 0.000 1.525 63 M HN 0.077 8.462 8.290 -0.411 -0.342 0.517 64 S N -3.746 111.759 115.700 -0.324 0.000 2.505 64 S HA 0.035 4.382 4.470 -0.203 0.000 0.216 64 S C 0.606 174.985 174.600 -0.368 0.000 1.018 64 S CA -0.148 57.883 58.200 -0.282 0.000 0.911 64 S CB 1.886 64.937 63.200 -0.249 0.000 0.818 64 S HN -0.353 7.535 8.310 -0.389 0.189 0.497 65 M N 4.216 123.505 119.600 -0.518 0.000 2.242 65 M HA 0.163 4.221 4.480 -0.704 0.000 0.344 65 M C -2.289 173.829 176.300 -0.304 0.000 1.140 65 M CA -0.741 54.195 55.300 -0.607 0.000 1.160 65 M CB -0.807 31.297 32.600 -0.827 0.000 1.491 65 M HN -0.982 6.898 8.290 -0.504 0.107 0.459 66 P HA -0.042 4.325 4.420 -0.088 0.000 0.273 66 P C 0.407 177.643 177.300 -0.107 0.000 1.237 66 P CA -0.004 63.034 63.100 -0.103 0.000 0.813 66 P CB 0.406 32.081 31.700 -0.043 0.000 0.930 67 T N -0.146 114.364 114.554 -0.073 0.000 2.821 67 T HA -0.348 3.953 4.350 -0.081 0.000 0.267 67 T C 2.043 176.710 174.700 -0.056 0.000 1.046 67 T CA 4.298 66.358 62.100 -0.066 0.000 1.139 67 T CB -0.291 68.549 68.868 -0.046 0.000 0.871 67 T HN 0.102 8.308 8.240 -0.057 0.000 0.454 68 K N 1.422 121.798 120.400 -0.039 0.000 1.991 68 K HA -0.308 4.000 4.320 -0.019 0.000 0.212 68 K C 2.487 179.069 176.600 -0.029 0.000 1.049 68 K CA 4.245 60.518 56.287 -0.023 0.000 0.932 68 K CB -0.644 31.852 32.500 -0.005 0.000 0.717 68 K HN 0.120 8.349 8.250 -0.035 0.000 0.441 69 E N -1.802 118.373 120.200 -0.042 0.000 2.110 69 E HA -0.271 4.071 4.350 -0.013 0.000 0.193 69 E C 2.279 178.829 176.600 -0.083 0.000 0.988 69 E CA 3.261 59.629 56.400 -0.053 0.000 0.804 69 E CB -0.724 28.920 29.700 -0.092 0.000 0.745 69 E HN 0.155 8.488 8.360 -0.045 0.000 0.458 70 R N -0.127 120.307 120.500 -0.111 0.000 2.091 70 R HA -0.410 3.855 4.340 -0.125 0.000 0.238 70 R C 2.198 178.462 176.300 -0.059 0.000 1.136 70 R CA 3.496 59.533 56.100 -0.106 0.000 0.959 70 R CB -0.134 30.096 30.300 -0.116 0.000 0.856 70 R HN -0.596 7.596 8.270 -0.121 0.005 0.437 71 E N -0.738 119.436 120.200 -0.043 0.000 2.110 71 E HA -0.408 3.929 4.350 -0.022 0.000 0.193 71 E C 2.761 179.358 176.600 -0.005 0.000 0.988 71 E CA 3.250 59.637 56.400 -0.022 0.000 0.804 71 E CB -0.433 29.257 29.700 -0.017 0.000 0.745 71 E HN 0.036 8.367 8.360 -0.048 0.000 0.458 72 Q N -1.396 118.402 119.800 -0.003 0.000 2.084 72 Q HA -0.266 4.091 4.340 0.029 0.000 0.202 72 Q C 2.823 178.846 176.000 0.038 0.000 0.978 72 Q CA 3.096 58.911 55.803 0.021 0.000 0.844 72 Q CB -0.202 28.548 28.738 0.021 0.000 0.898 72 Q HN -0.393 7.785 8.270 -0.014 0.083 0.426 73 V N 0.594 120.513 119.914 0.007 0.000 2.323 73 V HA -0.370 3.765 4.120 0.024 0.000 0.244 73 V C 2.118 178.236 176.094 0.041 0.000 1.041 73 V CA 3.000 65.306 62.300 0.011 0.000 1.025 73 V CB -0.849 30.949 31.823 -0.042 0.000 0.656 73 V HN -0.118 7.965 8.190 -0.019 0.096 0.451 74 I N -0.283 120.296 120.570 0.014 0.000 2.226 74 I HA -0.508 3.673 4.170 0.019 0.000 0.245 74 I C 2.031 178.170 176.117 0.037 0.000 1.100 74 I CA 2.392 63.702 61.300 0.018 0.000 1.374 74 I CB -1.901 36.096 38.000 -0.004 0.000 1.057 74 I HN 0.272 8.477 8.210 -0.008 0.000 0.413 75 A N -0.708 122.134 122.820 0.036 0.000 1.933 75 A HA -0.400 3.927 4.320 0.012 0.000 0.218 75 A C 1.718 179.329 177.584 0.044 0.000 1.175 75 A CA 3.321 55.376 52.037 0.029 0.000 0.628 75 A CB -1.053 17.961 19.000 0.023 0.000 0.814 75 A HN 0.404 8.461 8.150 0.028 0.110 0.444 76 H N -0.310 118.758 119.070 -0.004 0.000 2.353 76 H HA -0.355 4.202 4.556 0.002 0.000 0.300 76 H C 2.363 177.693 175.328 0.002 0.000 1.090 76 H CA 3.756 59.805 56.048 0.001 0.000 1.327 76 H CB 0.210 29.975 29.762 0.004 0.000 1.383 76 H HN -0.652 7.645 8.280 0.170 0.085 0.508 77 L N -2.567 118.762 121.223 0.177 0.000 2.072 77 L HA -0.314 4.119 4.340 0.154 0.000 0.205 77 L C 2.296 179.182 176.870 0.027 0.000 1.079 77 L CA 2.056 56.962 54.840 0.111 0.000 0.752 77 L CB -0.121 41.989 42.059 0.085 0.000 0.906 77 L HN -0.614 7.716 8.230 0.175 0.005 0.436 78 G N -1.837 106.971 108.800 0.014 0.000 2.479 78 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 78 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.220 78 G C 0.795 175.678 174.900 -0.028 0.000 1.115 78 G CA 2.172 47.268 45.100 -0.006 0.000 0.757 78 G HN 0.173 8.410 8.290 0.030 0.071 0.560 79 L N -3.895 117.291 121.223 -0.061 0.000 2.249 79 L HA 0.071 4.380 4.340 -0.053 0.000 0.207 79 L C 1.459 178.288 176.870 -0.069 0.000 1.090 79 L CA 2.192 56.985 54.840 -0.077 0.000 0.802 79 L CB -0.726 41.262 42.059 -0.119 0.000 0.947 79 L HN -0.512 7.628 8.230 -0.079 0.042 0.453 80 S N -1.584 114.074 115.700 -0.071 0.000 2.541 80 S HA 0.080 4.527 4.470 -0.038 0.000 0.219 80 S C 0.763 175.356 174.600 -0.013 0.000 1.025 80 S CA 1.158 59.335 58.200 -0.040 0.000 0.917 80 S CB 0.645 63.823 63.200 -0.037 0.000 0.859 80 S HN -0.347 7.912 8.310 -0.085 0.000 0.584 81 T N 0.000 114.555 114.554 0.002 0.000 3.816 81 T HA 0.000 4.356 4.350 0.010 0.000 0.228 81 T CA 0.000 62.106 62.100 0.011 0.000 1.349 81 T CB 0.000 68.883 68.868 0.025 0.000 0.612 81 T HN 0.000 8.244 8.240 0.006 0.000 0.658