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 1afh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIScGQVASA IAPcISYARG QGSGPSAGcc SGVRSLNNAA RTTADRRAAc DATA SEQUENCE NcLKNAAAGV SGLNAGNAAS IPSKcGVSIP YTISTSTDcS RVN 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 A HA 0.000 4.325 4.320 0.008 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 I N -0.100 120.479 120.570 0.015 0.000 3.704 2 I HA -0.350 3.975 4.170 0.022 -0.142 0.126 2 I C -2.819 173.312 176.117 0.023 0.000 1.017 2 I CA 0.414 61.727 61.300 0.022 0.000 2.740 2 I CB 0.186 38.201 38.000 0.025 0.000 1.302 2 I HN 0.004 8.222 8.210 0.013 0.000 0.342 3 S N 4.077 119.787 115.700 0.017 0.000 2.479 3 S HA 0.243 4.723 4.470 0.017 0.000 0.169 3 S C -0.182 174.421 174.600 0.005 0.000 1.181 3 S CA -0.525 57.683 58.200 0.013 0.000 1.169 3 S CB 0.414 63.620 63.200 0.011 0.000 1.384 3 S HN -0.171 8.182 8.310 0.014 -0.036 0.412 4 c N 5.605 124.206 118.600 0.002 0.000 5.885 4 c HA -0.432 4.131 4.570 -0.012 0.000 0.328 4 c C 1.129 175.217 174.090 -0.003 0.000 2.433 4 c CA 2.404 58.729 56.329 -0.006 0.000 2.197 4 c CB -2.127 40.377 42.510 -0.010 0.000 3.236 4 c HN 0.771 9.049 8.230 0.006 -0.045 0.260 5 G N -0.783 108.017 108.800 0.000 0.000 2.574 5 G HA2 -0.433 3.526 3.960 -0.000 0.000 0.220 5 G HA3 -0.433 3.528 3.960 0.002 0.000 0.220 5 G C -0.046 174.856 174.900 0.003 0.000 1.173 5 G CA 2.666 47.767 45.100 0.001 0.000 0.772 5 G HN 0.474 8.707 8.290 0.000 0.057 0.585 6 Q N 0.062 119.865 119.800 0.006 0.000 2.269 6 Q HA -0.029 4.315 4.340 0.007 0.000 0.201 6 Q C 2.557 178.562 176.000 0.008 0.000 0.946 6 Q CA 1.532 57.340 55.803 0.008 0.000 0.877 6 Q CB -1.127 27.617 28.738 0.011 0.000 0.963 6 Q HN 0.350 8.624 8.270 0.007 0.000 0.472 7 V N 1.915 121.833 119.914 0.007 0.000 2.332 7 V HA -0.541 3.586 4.120 0.011 0.000 0.248 7 V C 1.582 177.675 176.094 -0.002 0.000 1.055 7 V CA 4.443 66.745 62.300 0.004 0.000 1.038 7 V CB -0.625 31.195 31.823 -0.006 0.000 0.651 7 V HN -0.315 7.784 8.190 0.006 0.094 0.450 8 A N -1.351 121.467 122.820 -0.003 0.000 1.930 8 A HA -0.335 3.981 4.320 -0.007 0.000 0.217 8 A C 1.686 179.270 177.584 0.001 0.000 1.175 8 A CA 3.457 55.492 52.037 -0.004 0.000 0.627 8 A CB -0.479 18.519 19.000 -0.004 0.000 0.815 8 A HN 0.263 8.406 8.150 -0.003 0.005 0.443 9 S N -1.143 114.559 115.700 0.003 0.000 2.453 9 S HA -0.234 4.239 4.470 0.006 0.000 0.231 9 S C 1.637 176.242 174.600 0.008 0.000 1.005 9 S CA 2.476 60.679 58.200 0.006 0.000 0.949 9 S CB -0.538 62.666 63.200 0.006 0.000 0.774 9 S HN -0.638 7.585 8.310 0.003 0.089 0.510 10 A N 1.457 124.282 122.820 0.008 0.000 1.878 10 A HA -0.070 4.257 4.320 0.012 0.000 0.213 10 A C 1.591 179.179 177.584 0.008 0.000 1.192 10 A CA 2.698 54.741 52.037 0.010 0.000 0.619 10 A CB 0.346 19.354 19.000 0.013 0.000 0.837 10 A HN -0.074 7.915 8.150 0.006 0.166 0.446 11 I N -5.029 115.543 120.570 0.002 0.000 3.059 11 I HA 0.016 4.185 4.170 -0.003 0.000 0.270 11 I C 0.865 176.984 176.117 0.003 0.000 1.238 11 I CA -0.540 60.758 61.300 -0.003 0.000 1.478 11 I CB -0.942 37.049 38.000 -0.015 0.000 1.097 11 I HN -0.346 7.864 8.210 0.001 0.000 0.455 12 A N 1.772 124.595 122.820 0.005 0.000 1.884 12 A HA -0.185 4.139 4.320 0.007 0.000 0.219 12 A C -0.196 177.398 177.584 0.016 0.000 1.197 12 A CA 4.677 56.719 52.037 0.009 0.000 0.637 12 A CB -2.795 16.209 19.000 0.008 0.000 0.827 12 A HN 0.159 8.275 8.150 0.004 0.037 0.450 13 P HA -0.034 4.402 4.420 0.026 0.000 0.222 13 P C 0.238 177.563 177.300 0.042 0.000 1.147 13 P CA 1.949 65.065 63.100 0.028 0.000 0.790 13 P CB -0.565 31.150 31.700 0.025 0.000 0.780 14 c N -3.223 115.398 118.600 0.036 0.000 2.618 14 c HA 0.100 4.724 4.570 0.090 0.000 0.264 14 c C 1.477 175.595 174.090 0.048 0.000 1.334 14 c CA 0.617 56.975 56.329 0.049 0.000 1.731 14 c CB -1.208 41.306 42.510 0.007 0.000 1.852 14 c HN -0.190 7.886 8.230 0.023 0.168 0.566 15 I N 2.120 122.710 120.570 0.034 0.000 2.145 15 I HA -0.599 3.581 4.170 0.017 0.000 0.244 15 I C 1.562 177.711 176.117 0.054 0.000 1.075 15 I CA 3.558 64.876 61.300 0.030 0.000 1.332 15 I CB -0.739 37.273 38.000 0.021 0.000 1.033 15 I HN 0.064 8.103 8.210 0.028 0.188 0.410 16 S N -0.891 114.850 115.700 0.068 0.000 2.365 16 S HA -0.428 4.077 4.470 0.059 0.000 0.221 16 S C 1.572 176.260 174.600 0.147 0.000 1.037 16 S CA 3.635 61.883 58.200 0.081 0.000 1.060 16 S CB -0.493 62.746 63.200 0.064 0.000 0.974 16 S HN -0.091 8.254 8.310 0.060 0.000 0.427 17 Y N 4.001 124.303 120.300 0.002 0.000 2.070 17 Y HA -0.355 4.273 4.550 0.002 -0.076 0.280 17 Y C 1.987 177.888 175.900 0.002 0.000 1.148 17 Y CA 0.798 58.900 58.100 0.003 0.000 1.125 17 Y CB -0.701 37.761 38.460 0.004 0.000 0.975 17 Y HN -0.291 8.132 8.280 0.237 0.000 0.492 18 A N -1.458 121.380 122.820 0.030 0.000 2.024 18 A HA -0.323 3.973 4.320 -0.174 -0.081 0.220 18 A C 1.073 178.660 177.584 0.005 0.000 1.164 18 A CA 2.713 54.706 52.037 -0.073 0.000 0.643 18 A CB -0.698 18.256 19.000 -0.077 0.000 0.806 18 A HN 0.637 8.720 8.150 0.043 0.093 0.451 19 R N -1.925 118.602 120.500 0.045 0.000 2.356 19 R HA 0.094 4.598 4.340 0.021 -0.151 0.234 19 R C 0.188 176.520 176.300 0.055 0.000 0.929 19 R CA -0.834 55.288 56.100 0.038 0.000 1.084 19 R CB 0.432 30.751 30.300 0.032 0.000 1.105 19 R HN 0.168 8.239 8.270 0.070 0.241 0.515 20 G N -0.113 108.743 108.800 0.092 0.000 2.198 20 G HA2 -0.317 3.719 3.960 0.126 0.000 0.257 20 G HA3 -0.317 3.681 3.960 0.062 0.000 0.257 20 G C -0.206 174.734 174.900 0.066 0.000 1.042 20 G CA 0.679 45.833 45.100 0.089 0.000 0.791 20 G HN -0.047 8.125 8.290 0.125 0.193 0.502 21 Q N -1.972 117.872 119.800 0.073 0.000 2.409 21 Q HA 0.225 4.579 4.340 0.025 0.000 0.345 21 Q C -1.503 174.517 176.000 0.032 0.000 0.847 21 Q CA -0.984 54.843 55.803 0.039 0.000 1.092 21 Q CB 1.010 29.767 28.738 0.032 0.000 1.377 21 Q HN 0.540 8.762 8.270 0.109 0.113 0.399 22 G N -1.897 106.912 108.800 0.015 0.000 4.120 22 G HA2 0.094 4.030 3.960 -0.040 0.000 0.209 22 G HA3 0.094 4.122 3.960 0.010 -0.062 0.209 22 G C -0.099 174.670 174.900 -0.219 0.000 1.430 22 G CA 0.861 45.934 45.100 -0.045 0.000 0.975 22 G HN 0.034 8.337 8.290 0.021 0.000 0.525 23 S N 0.719 116.169 115.700 -0.417 0.000 1.703 23 S HA -0.376 3.597 4.470 -0.827 0.000 0.232 23 S C -0.462 173.421 174.600 -1.195 0.000 0.865 23 S CA 2.022 59.764 58.200 -0.762 0.000 1.462 23 S CB -1.430 61.588 63.200 -0.303 0.000 1.879 23 S HN 0.262 8.461 8.310 -0.186 0.000 0.532 24 G N 3.349 111.768 108.800 -0.634 0.000 2.332 24 G HA2 0.364 4.102 3.960 -0.370 0.000 0.310 24 G HA3 0.364 4.196 3.960 -0.214 0.000 0.310 24 G C -2.400 172.383 174.900 -0.194 0.000 1.123 24 G CA -2.097 42.777 45.100 -0.376 0.000 0.873 24 G HN -0.223 7.725 8.290 -0.410 0.096 0.460 25 P HA 0.085 4.723 4.420 0.363 0.000 0.269 25 P C -1.159 176.193 177.300 0.086 0.000 1.209 25 P CA -0.298 62.922 63.100 0.200 0.000 0.776 25 P CB 0.850 32.684 31.700 0.222 0.000 0.876 26 S N 1.236 116.989 115.700 0.089 0.000 2.651 26 S HA 0.143 4.633 4.470 0.033 0.000 0.291 26 S C 0.786 175.411 174.600 0.042 0.000 1.141 26 S CA -1.419 56.811 58.200 0.049 0.000 1.027 26 S CB 2.923 66.150 63.200 0.044 0.000 1.043 26 S HN 0.007 8.388 8.310 0.119 0.000 0.530 27 A N 3.807 126.644 122.820 0.028 0.000 1.877 27 A HA -0.249 4.086 4.320 0.025 0.000 0.216 27 A C 2.132 179.731 177.584 0.023 0.000 1.186 27 A CA 3.087 55.139 52.037 0.023 0.000 0.620 27 A CB -0.556 18.454 19.000 0.016 0.000 0.822 27 A HN 0.674 8.838 8.150 0.023 0.000 0.443 28 G N -2.308 106.505 108.800 0.022 0.000 2.422 28 G HA2 -0.261 3.710 3.960 0.017 0.000 0.218 28 G HA3 -0.261 3.711 3.960 0.019 0.000 0.218 28 G C 1.242 176.156 174.900 0.024 0.000 1.146 28 G CA 1.560 46.673 45.100 0.020 0.000 0.769 28 G HN 0.294 8.597 8.290 0.022 0.000 0.547 29 c N 2.885 121.505 118.600 0.032 0.000 2.442 29 c HA -0.272 4.315 4.570 0.029 0.000 0.279 29 c C 1.764 175.873 174.090 0.031 0.000 1.237 29 c CA 2.549 58.900 56.329 0.036 0.000 1.722 29 c CB -2.076 40.469 42.510 0.058 0.000 2.056 29 c HN -0.008 8.145 8.230 0.036 0.098 0.469 30 c N 1.206 119.828 118.600 0.036 0.000 2.425 30 c HA -0.369 4.217 4.570 0.028 0.000 0.277 30 c C 2.620 176.723 174.090 0.022 0.000 1.280 30 c CA 4.621 60.968 56.329 0.030 0.000 1.744 30 c CB -1.723 40.808 42.510 0.035 0.000 1.989 30 c HN 0.355 8.611 8.230 0.044 0.000 0.491 31 S N 0.741 116.453 115.700 0.021 0.000 2.355 31 S HA -0.334 4.145 4.470 0.014 0.000 0.222 31 S C 2.049 176.658 174.600 0.015 0.000 1.031 31 S CA 4.289 62.499 58.200 0.016 0.000 0.993 31 S CB -0.460 62.749 63.200 0.015 0.000 0.859 31 S HN 0.498 8.702 8.310 0.023 0.120 0.453 32 G N 1.365 110.175 108.800 0.016 0.000 2.433 32 G HA2 -0.250 3.718 3.960 0.014 0.000 0.216 32 G HA3 -0.250 3.719 3.960 0.015 0.000 0.216 32 G C 1.086 175.996 174.900 0.016 0.000 1.186 32 G CA 1.990 47.099 45.100 0.015 0.000 0.779 32 G HN 0.151 8.331 8.290 0.018 0.120 0.543 33 V N 2.632 122.556 119.914 0.017 0.000 2.295 33 V HA -0.421 3.712 4.120 0.022 0.000 0.246 33 V C 2.016 178.122 176.094 0.020 0.000 1.049 33 V CA 3.298 65.610 62.300 0.019 0.000 1.024 33 V CB -0.714 31.119 31.823 0.015 0.000 0.648 33 V HN 0.219 8.420 8.190 0.018 0.000 0.447 34 R N -2.404 118.106 120.500 0.016 0.000 2.200 34 R HA -0.241 4.214 4.340 0.012 -0.108 0.234 34 R C 2.412 178.719 176.300 0.011 0.000 1.127 34 R CA 2.732 58.840 56.100 0.012 0.000 0.989 34 R CB -0.944 29.363 30.300 0.011 0.000 0.869 34 R HN 0.155 8.322 8.270 0.017 0.113 0.459 35 S N -0.227 115.480 115.700 0.013 0.000 2.406 35 S HA -0.042 4.632 4.470 0.009 -0.199 0.228 35 S C 1.551 176.160 174.600 0.015 0.000 1.020 35 S CA 2.870 61.077 58.200 0.012 0.000 0.965 35 S CB 0.683 63.890 63.200 0.011 0.000 0.798 35 S HN -0.191 7.977 8.310 0.014 0.151 0.488 36 L N 0.433 121.668 121.223 0.021 0.000 2.141 36 L HA -0.176 4.181 4.340 0.029 0.000 0.209 36 L C 1.175 178.064 176.870 0.031 0.000 1.094 36 L CA 2.672 57.531 54.840 0.032 0.000 0.763 36 L CB -0.715 41.371 42.059 0.045 0.000 0.908 36 L HN -0.506 7.635 8.230 0.022 0.102 0.437 37 N N 0.150 118.862 118.700 0.020 0.000 2.058 37 N HA -0.419 4.314 4.740 -0.011 0.000 0.191 37 N C 1.584 177.085 175.510 -0.015 0.000 1.037 37 N CA 3.201 56.249 53.050 -0.005 0.000 0.848 37 N CB 0.263 38.743 38.487 -0.012 0.000 1.021 37 N HN -0.413 7.866 8.380 0.020 0.112 0.422 38 N N -1.462 117.233 118.700 -0.007 0.000 2.309 38 N HA -0.230 4.500 4.740 -0.016 0.000 0.182 38 N C 1.393 176.900 175.510 -0.005 0.000 1.018 38 N CA 2.947 55.992 53.050 -0.009 0.000 0.876 38 N CB -0.384 38.100 38.487 -0.005 0.000 0.972 38 N HN -0.683 7.696 8.380 -0.002 0.000 0.434 39 A N 1.356 124.178 122.820 0.003 0.000 1.878 39 A HA 0.016 4.338 4.320 0.005 0.000 0.213 39 A C 0.033 177.623 177.584 0.011 0.000 1.192 39 A CA 1.523 53.565 52.037 0.008 0.000 0.619 39 A CB 0.217 19.224 19.000 0.013 0.000 0.837 39 A HN -0.400 7.639 8.150 0.006 0.115 0.446 40 A N -1.606 121.225 122.820 0.019 0.000 2.527 40 A HA -0.003 4.337 4.320 0.033 0.000 0.313 40 A C -1.999 175.580 177.584 -0.009 0.000 1.410 40 A CA 0.029 52.084 52.037 0.030 0.000 1.060 40 A CB -0.581 18.470 19.000 0.084 0.000 1.137 40 A HN 0.242 8.282 8.150 0.020 0.122 0.542 41 R N 1.953 122.444 120.500 -0.014 0.000 2.508 41 R HA 0.119 4.415 4.340 -0.074 0.000 0.420 41 R C -1.652 174.633 176.300 -0.025 0.000 0.866 41 R CA 0.273 56.349 56.100 -0.041 0.000 1.103 41 R CB 1.444 31.719 30.300 -0.041 0.000 1.657 41 R HN -0.311 7.958 8.270 -0.001 0.000 0.562 42 T N -2.195 112.355 114.554 -0.007 0.000 3.380 42 T HA 0.383 4.729 4.350 -0.007 0.000 0.289 42 T C -0.322 174.384 174.700 0.010 0.000 1.012 42 T CA -1.147 60.953 62.100 -0.001 0.000 0.944 42 T CB 0.282 69.152 68.868 0.003 0.000 1.172 42 T HN -0.547 7.695 8.240 0.004 0.000 0.502 43 T N 0.337 114.900 114.554 0.015 0.000 12.940 43 T HA -0.586 3.749 4.350 0.049 0.044 0.419 43 T C 0.773 175.501 174.700 0.047 0.000 1.444 43 T CA 4.616 66.737 62.100 0.035 0.000 2.373 43 T CB -1.473 67.409 68.868 0.023 0.000 2.821 43 T HN -0.158 8.046 8.240 0.004 0.038 0.696 44 A N 1.149 123.987 122.820 0.032 0.000 1.851 44 A HA -0.432 3.905 4.320 0.029 0.000 0.216 44 A C 1.269 178.876 177.584 0.039 0.000 1.195 44 A CA 3.706 55.761 52.037 0.030 0.000 0.622 44 A CB -0.601 18.410 19.000 0.019 0.000 0.831 44 A HN 0.285 8.401 8.150 0.023 0.048 0.444 45 D N -1.814 118.609 120.400 0.038 0.000 2.149 45 D HA -0.284 4.466 4.640 0.039 -0.086 0.201 45 D C 2.185 178.536 176.300 0.085 0.000 0.972 45 D CA 3.899 57.926 54.000 0.046 0.000 0.835 45 D CB -0.539 40.281 40.800 0.034 0.000 0.966 45 D HN 0.362 8.750 8.370 0.030 0.000 0.476 46 R N 0.186 120.747 120.500 0.101 0.000 2.061 46 R HA -0.249 4.241 4.340 0.249 0.000 0.230 46 R C 2.061 178.562 176.300 0.335 0.000 1.140 46 R CA 3.034 59.259 56.100 0.208 0.000 0.940 46 R CB -0.228 30.123 30.300 0.086 0.000 0.839 46 R HN -0.040 8.192 8.270 0.067 0.078 0.429 47 R N -1.063 119.560 120.500 0.204 0.000 2.081 47 R HA -0.319 4.107 4.340 0.143 0.000 0.235 47 R C 2.174 178.496 176.300 0.036 0.000 1.131 47 R CA 3.418 59.590 56.100 0.120 0.000 0.960 47 R CB -0.250 30.094 30.300 0.073 0.000 0.856 47 R HN 0.452 8.694 8.270 0.156 0.122 0.436 48 A N -1.204 121.641 122.820 0.042 0.000 1.892 48 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 48 A C 1.849 179.429 177.584 -0.006 0.000 1.188 48 A CA 3.060 55.104 52.037 0.013 0.000 0.631 48 A CB -1.033 17.980 19.000 0.021 0.000 0.822 48 A HN -0.039 8.146 8.150 0.058 0.000 0.447 49 A N -2.164 120.669 122.820 0.023 0.000 1.873 49 A HA -0.375 3.938 4.320 -0.011 0.000 0.215 49 A C 1.149 178.639 177.584 -0.157 0.000 1.186 49 A CA 3.315 55.349 52.037 -0.005 0.000 0.616 49 A CB -0.476 18.588 19.000 0.107 0.000 0.823 49 A HN -0.300 7.818 8.150 0.074 0.076 0.442 50 c N -0.179 118.215 118.600 -0.344 0.000 2.413 50 c HA -0.411 3.615 4.570 -0.905 0.000 0.277 50 c C 1.931 175.835 174.090 -0.309 0.000 1.265 50 c CA 3.173 59.095 56.329 -0.677 0.000 1.752 50 c CB -2.127 39.888 42.510 -0.826 0.000 1.998 50 c HN 0.391 8.515 8.230 -0.178 0.000 0.489 51 N N 1.199 119.795 118.700 -0.174 0.000 2.039 51 N HA -0.306 4.373 4.740 -0.101 0.000 0.193 51 N C 1.495 176.950 175.510 -0.091 0.000 1.044 51 N CA 3.865 56.853 53.050 -0.103 0.000 0.847 51 N CB -0.142 38.310 38.487 -0.058 0.000 1.030 51 N HN 0.390 8.558 8.380 -0.144 0.127 0.422 52 c N 0.231 118.784 118.600 -0.077 0.000 2.419 52 c HA -0.270 4.272 4.570 -0.047 0.000 0.281 52 c C 2.225 176.272 174.090 -0.071 0.000 1.336 52 c CA 1.982 58.276 56.329 -0.059 0.000 1.770 52 c CB -2.588 39.897 42.510 -0.041 0.000 1.929 52 c HN -0.309 7.878 8.230 -0.073 0.000 0.509 53 L N 0.725 121.884 121.223 -0.108 0.000 1.994 53 L HA -0.551 3.740 4.340 -0.081 0.000 0.208 53 L C 1.566 178.376 176.870 -0.100 0.000 1.071 53 L CA 3.580 58.351 54.840 -0.115 0.000 0.745 53 L CB -0.376 41.569 42.059 -0.190 0.000 0.892 53 L HN 0.646 8.572 8.230 -0.137 0.222 0.431 54 K N -0.890 119.442 120.400 -0.114 0.000 2.063 54 K HA -0.380 4.098 4.320 -0.080 -0.206 0.208 54 K C 2.313 178.878 176.600 -0.058 0.000 1.048 54 K CA 3.311 59.548 56.287 -0.083 0.000 0.928 54 K CB -0.512 31.938 32.500 -0.084 0.000 0.713 54 K HN 0.107 8.271 8.250 -0.144 0.000 0.442 55 N N -0.137 118.530 118.700 -0.054 0.000 2.106 55 N HA -0.299 4.421 4.740 -0.034 0.000 0.188 55 N C 1.738 177.228 175.510 -0.034 0.000 1.029 55 N CA 3.434 56.461 53.050 -0.038 0.000 0.848 55 N CB -0.346 38.120 38.487 -0.034 0.000 1.007 55 N HN -0.557 7.778 8.380 -0.063 0.007 0.423 56 A N -0.876 121.921 122.820 -0.038 0.000 1.877 56 A HA -0.234 4.072 4.320 -0.024 0.000 0.216 56 A C 1.873 179.438 177.584 -0.031 0.000 1.186 56 A CA 2.804 54.822 52.037 -0.031 0.000 0.620 56 A CB -0.654 18.326 19.000 -0.033 0.000 0.822 56 A HN -0.029 8.093 8.150 -0.045 0.000 0.443 57 A N -1.216 121.580 122.820 -0.040 0.000 1.845 57 A HA -0.292 4.006 4.320 -0.036 0.000 0.215 57 A C 1.056 178.622 177.584 -0.030 0.000 1.195 57 A CA 2.395 54.409 52.037 -0.038 0.000 0.616 57 A CB -0.074 18.898 19.000 -0.047 0.000 0.832 57 A HN 0.420 8.431 8.150 -0.048 0.110 0.443 58 A N -2.782 120.020 122.820 -0.030 0.000 3.063 58 A HA -0.098 4.210 4.320 -0.021 0.000 0.263 58 A C -1.206 176.366 177.584 -0.020 0.000 1.736 58 A CA -0.108 51.915 52.037 -0.024 0.000 1.408 58 A CB -1.815 17.170 19.000 -0.025 0.000 1.108 58 A HN 0.094 8.111 8.150 -0.036 0.112 0.621 59 G N 0.061 108.851 108.800 -0.017 0.000 4.062 59 G HA2 -0.084 3.869 3.960 -0.012 0.000 0.171 59 G HA3 -0.084 3.867 3.960 -0.015 0.000 0.171 59 G C -0.878 174.016 174.900 -0.011 0.000 0.858 59 G CA 0.259 45.351 45.100 -0.014 0.000 0.924 59 G HN -0.179 8.044 8.290 -0.017 0.056 0.359 60 V N 2.645 122.552 119.914 -0.012 0.000 2.720 60 V HA -0.256 3.860 4.120 -0.007 0.000 0.307 60 V C -0.067 176.024 176.094 -0.004 0.000 1.071 60 V CA 1.394 63.689 62.300 -0.008 0.000 1.199 60 V CB 0.665 32.482 31.823 -0.010 0.000 0.900 60 V HN -0.380 7.800 8.190 -0.016 0.000 0.494 61 S N 7.938 123.637 115.700 -0.001 0.000 2.519 61 S HA -0.235 4.235 4.470 -0.000 0.000 0.310 61 S C 0.541 175.143 174.600 0.004 0.000 1.201 61 S CA 1.972 60.173 58.200 0.001 0.000 1.179 61 S CB -0.233 62.969 63.200 0.003 0.000 1.104 61 S HN 0.385 8.695 8.310 -0.001 0.000 0.527 62 G N 5.230 114.032 108.800 0.003 0.000 2.248 62 G HA2 -0.388 3.574 3.960 0.005 0.000 0.263 62 G HA3 -0.388 3.577 3.960 0.009 0.000 0.263 62 G C -1.157 173.746 174.900 0.006 0.000 1.082 62 G CA -0.094 45.009 45.100 0.006 0.000 0.863 62 G HN 0.320 8.611 8.290 0.001 0.000 0.495 63 L N 0.157 121.380 121.223 -0.001 0.000 2.534 63 L HA -0.203 4.134 4.340 -0.005 0.000 0.271 63 L C -0.905 175.961 176.870 -0.006 0.000 1.178 63 L CA 0.407 55.243 54.840 -0.006 0.000 0.907 63 L CB -0.260 41.791 42.059 -0.014 0.000 1.164 63 L HN -0.602 7.627 8.230 -0.003 0.000 0.482 64 N N 8.371 127.067 118.700 -0.007 0.000 2.918 64 N HA 0.093 4.833 4.740 0.000 0.000 0.247 64 N C 0.006 175.500 175.510 -0.027 0.000 1.117 64 N CA -0.271 52.776 53.050 -0.005 0.000 1.005 64 N CB 0.157 38.654 38.487 0.018 0.000 1.297 64 N HN 0.831 9.100 8.380 -0.006 0.107 0.513 65 A N 4.246 127.051 122.820 -0.025 0.000 1.909 65 A HA -0.443 3.852 4.320 -0.041 0.000 0.221 65 A C 1.241 178.799 177.584 -0.043 0.000 1.223 65 A CA 4.018 56.035 52.037 -0.034 0.000 0.658 65 A CB -0.331 18.655 19.000 -0.023 0.000 0.831 65 A HN -0.504 7.636 8.150 -0.017 0.000 0.462 66 G N -2.150 106.633 108.800 -0.029 0.000 2.491 66 G HA2 -0.428 3.517 3.960 -0.025 0.000 0.218 66 G HA3 -0.428 3.527 3.960 -0.009 0.000 0.218 66 G C 1.481 176.340 174.900 -0.068 0.000 1.180 66 G CA 2.473 47.556 45.100 -0.028 0.000 0.774 66 G HN 0.423 8.703 8.290 -0.017 0.000 0.562 67 N N 3.073 121.720 118.700 -0.088 0.000 2.080 67 N HA -0.308 4.247 4.740 -0.308 0.000 0.189 67 N C 2.212 177.517 175.510 -0.342 0.000 1.036 67 N CA 2.395 55.288 53.050 -0.262 0.000 0.846 67 N CB -0.636 37.753 38.487 -0.164 0.000 1.015 67 N HN -0.453 7.901 8.380 -0.044 0.000 0.423 68 A N -0.917 121.783 122.820 -0.200 0.000 1.986 68 A HA -0.344 3.865 4.320 -0.186 0.000 0.220 68 A C 1.087 178.593 177.584 -0.129 0.000 1.171 68 A CA 2.605 54.549 52.037 -0.156 0.000 0.640 68 A CB -0.470 18.477 19.000 -0.089 0.000 0.811 68 A HN 0.341 8.298 8.150 -0.137 0.111 0.451 69 A N -3.616 119.141 122.820 -0.105 0.000 1.887 69 A HA -0.038 4.320 4.320 -0.047 -0.066 0.212 69 A C 1.432 178.973 177.584 -0.072 0.000 1.198 69 A CA 1.932 53.931 52.037 -0.065 0.000 0.628 69 A CB 0.664 19.641 19.000 -0.039 0.000 0.847 69 A HN 0.162 8.029 8.150 -0.106 0.220 0.449 70 S N -0.386 115.257 115.700 -0.096 0.000 2.423 70 S HA -0.185 4.263 4.470 -0.037 0.000 0.231 70 S C 2.082 176.618 174.600 -0.107 0.000 1.014 70 S CA 3.068 61.223 58.200 -0.075 0.000 0.965 70 S CB 0.005 63.171 63.200 -0.056 0.000 0.785 70 S HN -0.154 7.986 8.310 -0.107 0.107 0.495 71 I N 1.760 122.196 120.570 -0.224 0.000 2.058 71 I HA -0.320 3.750 4.170 -0.167 0.000 0.235 71 I C -1.526 174.548 176.117 -0.072 0.000 1.053 71 I CA 6.288 67.460 61.300 -0.213 0.000 1.313 71 I CB -2.447 35.340 38.000 -0.356 0.000 1.039 71 I HN 0.343 8.357 8.210 -0.282 0.027 0.396 72 P HA -0.277 4.139 4.420 -0.006 0.000 0.214 72 P C 1.737 179.035 177.300 -0.002 0.000 1.163 72 P CA 3.200 66.291 63.100 -0.014 0.000 0.889 72 P CB -0.748 30.952 31.700 0.000 0.000 0.790 73 S N 0.026 115.723 115.700 -0.005 0.000 2.427 73 S HA -0.367 4.107 4.470 0.006 0.000 0.231 73 S C 2.779 177.382 174.600 0.005 0.000 1.045 73 S CA 3.278 61.480 58.200 0.002 0.000 1.154 73 S CB -1.322 61.879 63.200 0.001 0.000 1.093 73 S HN -0.406 7.896 8.310 -0.015 0.000 0.422 74 K N 1.878 122.283 120.400 0.009 0.000 2.097 74 K HA -0.169 4.162 4.320 0.017 0.000 0.206 74 K C 2.758 179.372 176.600 0.024 0.000 1.049 74 K CA 2.230 58.529 56.287 0.020 0.000 0.933 74 K CB -0.265 32.257 32.500 0.036 0.000 0.717 74 K HN -0.672 7.580 8.250 0.003 0.000 0.442 75 c N -4.226 114.388 118.600 0.024 0.000 2.396 75 c HA -0.264 4.330 4.570 0.039 0.000 0.277 75 c C 0.863 174.965 174.090 0.020 0.000 1.231 75 c CA 1.503 57.849 56.329 0.028 0.000 1.775 75 c CB -0.661 41.864 42.510 0.024 0.000 2.036 75 c HN 0.168 8.307 8.230 0.016 0.101 0.484 76 G N -2.670 106.138 108.800 0.014 0.000 2.419 76 G HA2 -0.127 3.837 3.960 0.007 0.000 0.228 76 G HA3 -0.127 3.838 3.960 0.010 0.000 0.228 76 G C -1.705 173.198 174.900 0.004 0.000 1.177 76 G CA -0.413 44.692 45.100 0.009 0.000 0.876 76 G HN -0.366 7.917 8.290 0.012 0.014 0.493 77 V N 1.171 121.087 119.914 0.003 0.000 2.250 77 V HA 0.226 4.435 4.120 -0.003 -0.091 0.268 77 V C -0.703 175.381 176.094 -0.017 0.000 1.043 77 V CA -1.643 60.656 62.300 -0.001 0.000 0.814 77 V CB -0.408 31.424 31.823 0.016 0.000 1.072 77 V HN -0.496 7.697 8.190 0.005 0.000 0.451 78 S N 8.277 123.961 115.700 -0.027 0.000 4.085 78 S HA -0.037 4.413 4.470 -0.033 0.000 0.189 78 S C -1.165 173.390 174.600 -0.075 0.000 1.392 78 S CA 0.592 58.768 58.200 -0.040 0.000 0.972 78 S CB -1.745 61.435 63.200 -0.033 0.000 1.482 78 S HN 0.209 8.641 8.310 -0.021 -0.135 0.446 79 I N 2.452 122.961 120.570 -0.102 0.000 2.493 79 I HA 0.288 4.328 4.170 -0.217 0.000 0.298 79 I C -2.024 173.949 176.117 -0.240 0.000 0.998 79 I CA -4.036 57.130 61.300 -0.223 0.000 1.137 79 I CB 2.843 40.677 38.000 -0.278 0.000 1.310 79 I HN -0.174 7.933 8.210 -0.069 0.062 0.445 80 P HA -0.149 4.206 4.420 -0.108 0.000 0.216 80 P C -1.461 175.771 177.300 -0.114 0.000 1.150 80 P CA 1.322 64.311 63.100 -0.184 0.000 0.843 80 P CB -0.057 31.543 31.700 -0.168 0.000 0.787 81 Y N -3.691 116.605 120.300 -0.008 0.000 2.403 81 Y HA 0.270 4.814 4.550 -0.009 0.000 0.323 81 Y C -1.480 174.412 175.900 -0.013 0.000 1.226 81 Y CA -3.461 54.633 58.100 -0.010 0.000 1.235 81 Y CB 0.243 38.698 38.460 -0.009 0.000 1.248 81 Y HN -0.405 7.357 8.280 -0.844 0.012 0.489 82 T N -1.083 113.630 114.554 0.266 0.000 2.888 82 T HA 0.101 4.538 4.350 0.144 0.000 0.283 82 T C -0.578 174.182 174.700 0.100 0.000 1.013 82 T CA -1.469 60.720 62.100 0.148 0.000 0.938 82 T CB 1.603 70.509 68.868 0.063 0.000 1.298 82 T HN -0.219 8.148 8.240 0.211 0.000 0.580 83 I N 1.091 121.679 120.570 0.031 0.000 2.502 83 I HA 0.168 4.301 4.170 -0.062 0.000 0.276 83 I C -1.667 174.426 176.117 -0.041 0.000 1.057 83 I CA -0.785 60.501 61.300 -0.024 0.000 1.163 83 I CB -0.277 37.711 38.000 -0.019 0.000 1.288 83 I HN 0.243 8.467 8.210 0.024 0.000 0.479 84 S N 7.126 122.795 115.700 -0.051 0.000 2.685 84 S HA 0.440 4.884 4.470 -0.042 0.000 0.282 84 S C -0.050 174.520 174.600 -0.050 0.000 1.159 84 S CA -1.556 56.618 58.200 -0.043 0.000 0.833 84 S CB 3.024 66.207 63.200 -0.028 0.000 1.151 84 S HN 0.486 8.755 8.310 -0.069 0.000 0.485 85 T N -1.735 112.796 114.554 -0.039 0.000 2.652 85 T HA -0.241 4.084 4.350 -0.042 0.000 0.267 85 T C 1.656 176.332 174.700 -0.039 0.000 1.039 85 T CA 2.596 64.673 62.100 -0.037 0.000 1.153 85 T CB -0.359 68.493 68.868 -0.027 0.000 0.863 85 T HN 0.218 8.438 8.240 -0.033 0.000 0.428 86 S N 2.958 118.638 115.700 -0.032 0.000 3.122 86 S HA 0.046 4.498 4.470 -0.030 0.000 0.249 86 S C -1.301 173.277 174.600 -0.037 0.000 1.334 86 S CA -0.184 57.998 58.200 -0.029 0.000 1.251 86 S CB -1.102 62.087 63.200 -0.018 0.000 1.034 86 S HN -0.180 8.113 8.310 -0.028 0.000 0.478 87 T N 3.787 118.305 114.554 -0.060 0.000 2.769 87 T HA -0.159 4.155 4.350 -0.059 0.000 0.293 87 T C -0.870 173.784 174.700 -0.076 0.000 0.931 87 T CA 2.136 64.184 62.100 -0.086 0.000 1.139 87 T CB 0.461 69.230 68.868 -0.165 0.000 0.881 87 T HN -0.642 7.466 8.240 -0.065 0.093 0.532 88 D N 6.252 126.629 120.400 -0.038 0.000 2.304 88 D HA 0.052 4.678 4.640 -0.024 0.000 0.250 88 D C -0.309 175.985 176.300 -0.011 0.000 1.107 88 D CA -0.121 53.869 54.000 -0.017 0.000 0.885 88 D CB 1.518 42.323 40.800 0.009 0.000 1.192 88 D HN -0.002 8.358 8.370 -0.018 0.000 0.436 89 c N 5.446 124.039 118.600 -0.012 0.000 2.792 89 c HA 0.318 4.911 4.570 0.038 0.000 0.306 89 c C -0.887 173.217 174.090 0.023 0.000 1.462 89 c CA -0.847 55.487 56.329 0.007 0.000 1.640 89 c CB -1.849 40.648 42.510 -0.021 0.000 2.434 89 c HN 0.593 8.813 8.230 -0.017 0.000 0.538 90 S N 0.824 116.543 115.700 0.031 0.000 2.918 90 S HA 0.057 4.541 4.470 0.023 0.000 0.264 90 S C 0.407 175.025 174.600 0.031 0.000 1.078 90 S CA 1.085 59.300 58.200 0.025 0.000 0.918 90 S CB 1.329 64.538 63.200 0.015 0.000 0.882 90 S HN 0.080 8.556 8.310 0.039 -0.143 0.466 91 R N 0.960 121.483 120.500 0.038 0.000 2.334 91 R HA 0.049 4.404 4.340 0.025 0.000 0.216 91 R C -1.133 175.193 176.300 0.044 0.000 0.905 91 R CA 0.372 56.492 56.100 0.034 0.000 1.064 91 R CB 0.819 31.136 30.300 0.029 0.000 1.046 91 R HN -0.363 8.249 8.270 0.041 -0.317 0.508 92 V N -0.247 119.711 119.914 0.073 0.000 2.483 92 V HA 0.076 4.219 4.120 0.038 0.000 0.295 92 V C -1.272 174.856 176.094 0.056 0.000 1.035 92 V CA -0.730 61.618 62.300 0.080 0.000 0.896 92 V CB 1.236 33.190 31.823 0.218 0.000 0.986 92 V HN -0.353 7.825 8.190 0.082 0.061 0.447 93 N N 0.000 118.706 118.700 0.009 0.000 1.763 93 N HA 0.000 4.755 4.740 0.025 0.000 0.220 93 N CA 0.000 53.053 53.050 0.005 0.000 0.885 93 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 93 N HN 0.000 8.370 8.380 -0.016 0.000 0.667