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 3a2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 4.430 4.420 0.016 0.000 0.216 1 P C 0.000 177.296 177.300 -0.007 0.000 1.155 1 P CA 0.000 63.103 63.100 0.004 0.000 0.800 1 P CB 0.000 31.704 31.700 0.006 0.000 0.726 2 Q N 0.786 120.588 119.800 0.004 0.000 2.314 2 Q HA 0.241 4.577 4.340 -0.006 0.000 0.259 2 Q C -0.743 175.260 176.000 0.005 0.000 0.951 2 Q CA -0.320 55.485 55.803 0.002 0.000 0.909 2 Q CB 0.785 29.529 28.738 0.011 0.000 1.236 2 Q HN 0.041 8.318 8.270 0.012 0.000 0.444 3 I N 6.159 126.725 120.570 -0.007 0.000 2.355 3 I HA 0.168 4.344 4.170 0.010 0.000 0.288 3 I C -0.080 176.021 176.117 -0.026 0.000 0.999 3 I CA -0.491 60.806 61.300 -0.006 0.000 1.163 3 I CB 0.592 38.584 38.000 -0.013 0.000 1.316 3 I HN 0.247 8.448 8.210 -0.015 0.000 0.454 4 T N 5.011 119.557 114.554 -0.014 0.000 2.788 4 T HA 0.062 4.326 4.350 -0.144 0.000 0.287 4 T C -0.293 174.330 174.700 -0.127 0.000 1.007 4 T CA -0.781 61.263 62.100 -0.094 0.000 1.005 4 T CB 1.211 70.062 68.868 -0.027 0.000 1.012 4 T HN 0.130 8.384 8.240 0.024 0.000 0.530 5 L N -0.404 120.632 121.223 -0.310 0.000 3.014 5 L HA 0.371 4.640 4.340 -0.118 0.000 0.263 5 L C 0.093 176.852 176.870 -0.186 0.000 1.207 5 L CA -0.510 54.194 54.840 -0.226 0.000 1.017 5 L CB 0.330 42.247 42.059 -0.237 0.000 1.360 5 L HN 0.213 8.131 8.230 -0.520 0.000 0.560 6 W N -0.812 120.481 121.300 -0.011 0.000 2.374 6 W HA -0.194 4.458 4.660 -0.013 0.000 0.288 6 W C 0.138 176.650 176.519 -0.012 0.000 1.218 6 W CA 0.665 58.004 57.345 -0.011 0.000 1.245 6 W CB 0.138 29.593 29.460 -0.008 0.000 1.126 6 W HN -0.460 7.609 8.180 -0.184 0.000 0.545 7 K N -2.570 117.947 120.400 0.195 0.000 2.378 7 K HA 0.217 4.597 4.320 0.099 0.000 0.244 7 K C -1.246 175.385 176.600 0.052 0.000 1.039 7 K CA -1.498 54.853 56.287 0.107 0.000 0.863 7 K CB 2.538 35.096 32.500 0.096 0.000 1.326 7 K HN -0.373 7.971 8.250 0.189 0.019 0.460 8 R N 0.916 121.435 120.500 0.033 0.000 2.538 8 R HA -0.074 4.268 4.340 0.003 0.000 0.282 8 R C -1.385 174.921 176.300 0.010 0.000 1.009 8 R CA -0.632 55.475 56.100 0.012 0.000 1.063 8 R CB -0.531 29.774 30.300 0.008 0.000 0.945 8 R HN 0.298 8.589 8.270 0.036 0.000 0.414 9 P HA 0.157 4.578 4.420 0.003 0.000 0.238 9 P C -2.207 175.091 177.300 -0.004 0.000 1.794 9 P CA -0.526 62.572 63.100 -0.004 0.000 1.088 9 P CB -0.700 30.989 31.700 -0.018 0.000 1.923 10 L N 3.232 124.457 121.223 0.002 0.000 2.334 10 L HA 0.659 5.191 4.340 -0.002 -0.194 0.277 10 L C 0.267 177.138 176.870 0.002 0.000 1.075 10 L CA -0.786 54.054 54.840 0.001 0.000 0.804 10 L CB 1.364 43.426 42.059 0.004 0.000 1.174 10 L HN -0.484 7.711 8.230 0.007 0.040 0.438 11 V N -1.640 118.274 119.914 0.000 0.000 3.160 11 V HA 0.521 4.644 4.120 0.005 0.000 0.310 11 V C -1.961 174.135 176.094 0.003 0.000 1.181 11 V CA -2.745 59.556 62.300 0.002 0.000 1.047 11 V CB 3.210 35.032 31.823 -0.001 0.000 1.068 11 V HN 0.745 8.934 8.190 -0.002 0.000 0.441 12 T N 3.800 118.358 114.554 0.006 0.000 2.845 12 T HA 0.605 5.131 4.350 0.003 -0.175 0.288 12 T C -0.441 174.263 174.700 0.007 0.000 0.980 12 T CA 0.408 62.511 62.100 0.006 0.000 1.071 12 T CB 0.466 69.338 68.868 0.007 0.000 0.941 12 T HN 0.037 8.283 8.240 0.009 0.000 0.487 13 I N -0.064 120.507 120.570 0.003 0.000 2.846 13 I HA 0.945 5.459 4.170 0.009 -0.338 0.307 13 I C -2.427 173.691 176.117 0.000 0.000 1.053 13 I CA -3.010 58.292 61.300 0.004 0.000 1.050 13 I CB 3.838 41.838 38.000 0.000 0.000 1.239 13 I HN 0.808 9.018 8.210 0.000 0.000 0.439 14 K N 3.628 124.029 120.400 0.001 0.000 2.358 14 K HA 0.850 5.387 4.320 -0.008 -0.221 0.260 14 K C -1.946 174.648 176.600 -0.009 0.000 0.956 14 K CA -1.560 54.724 56.287 -0.004 0.000 0.834 14 K CB 3.280 35.779 32.500 -0.001 0.000 1.102 14 K HN 0.354 8.607 8.250 0.005 0.000 0.431 15 I N 5.783 126.342 120.570 -0.019 0.000 2.644 15 I HA 0.383 4.538 4.170 -0.024 0.000 0.291 15 I C -1.053 175.039 176.117 -0.041 0.000 1.180 15 I CA -1.151 60.131 61.300 -0.029 0.000 1.040 15 I CB 3.506 41.486 38.000 -0.033 0.000 1.255 15 I HN 0.523 8.721 8.210 -0.020 0.000 0.422 16 G N 8.558 117.330 108.800 -0.047 0.000 2.225 16 G HA2 -0.439 3.486 3.960 -0.059 0.000 0.267 16 G HA3 -0.439 3.475 3.960 -0.077 0.000 0.267 16 G C 0.157 175.032 174.900 -0.042 0.000 1.024 16 G CA 0.986 46.051 45.100 -0.058 0.000 0.784 16 G HN 1.055 9.320 8.290 -0.042 0.000 0.507 17 G N -3.094 105.689 108.800 -0.029 0.000 2.184 17 G HA2 -0.494 3.456 3.960 -0.017 0.000 0.264 17 G HA3 -0.494 3.453 3.960 -0.021 0.000 0.264 17 G C -0.413 174.475 174.900 -0.020 0.000 0.975 17 G CA -0.004 45.083 45.100 -0.021 0.000 0.642 17 G HN 0.296 8.542 8.290 -0.026 0.028 0.536 18 Q N -0.833 118.952 119.800 -0.024 0.000 2.345 18 Q HA 0.267 4.595 4.340 -0.019 0.000 0.268 18 Q C -1.208 174.782 176.000 -0.017 0.000 1.054 18 Q CA -1.726 54.064 55.803 -0.022 0.000 0.835 18 Q CB 3.040 31.761 28.738 -0.029 0.000 1.339 18 Q HN -0.349 7.728 8.270 -0.028 0.176 0.447 19 L N 1.922 123.137 121.223 -0.013 0.000 2.289 19 L HA 0.787 5.337 4.340 -0.009 -0.215 0.285 19 L C 0.313 177.177 176.870 -0.011 0.000 1.049 19 L CA -0.726 54.108 54.840 -0.010 0.000 0.804 19 L CB 1.108 43.163 42.059 -0.006 0.000 1.195 19 L HN 0.336 8.558 8.230 -0.013 0.000 0.428 20 K N 1.965 122.359 120.400 -0.010 0.000 2.480 20 K HA 0.373 4.687 4.320 -0.010 0.000 0.258 20 K C -1.857 174.739 176.600 -0.006 0.000 0.990 20 K CA -1.837 54.444 56.287 -0.010 0.000 0.857 20 K CB 4.445 36.936 32.500 -0.014 0.000 1.384 20 K HN 0.377 8.622 8.250 -0.008 0.000 0.446 21 E N -0.197 119.999 120.200 -0.006 0.000 2.231 21 E HA 0.613 5.136 4.350 -0.002 -0.174 0.277 21 E C -1.247 175.350 176.600 -0.006 0.000 0.999 21 E CA -0.836 55.561 56.400 -0.004 0.000 0.827 21 E CB 2.049 31.748 29.700 -0.003 0.000 1.101 21 E HN 0.311 8.666 8.360 -0.007 0.000 0.393 22 A N 2.393 125.210 122.820 -0.005 0.000 2.587 22 A HA 0.423 4.863 4.320 -0.007 -0.124 0.293 22 A C -3.051 174.529 177.584 -0.007 0.000 1.087 22 A CA -1.413 50.620 52.037 -0.007 0.000 0.692 22 A CB 4.170 23.166 19.000 -0.007 0.000 1.291 22 A HN 0.734 8.882 8.150 -0.003 0.000 0.407 23 L N 1.241 122.459 121.223 -0.009 0.000 2.275 23 L HA 0.403 4.878 4.340 -0.009 -0.140 0.288 23 L C -1.276 175.587 176.870 -0.013 0.000 1.046 23 L CA -1.608 53.226 54.840 -0.010 0.000 0.805 23 L CB 2.516 44.568 42.059 -0.012 0.000 1.193 23 L HN 0.112 8.336 8.230 -0.009 0.000 0.426 24 L N 7.418 128.631 121.223 -0.015 0.000 2.407 24 L HA 0.040 4.369 4.340 -0.018 0.000 0.282 24 L C -0.737 176.121 176.870 -0.021 0.000 1.110 24 L CA 0.443 55.272 54.840 -0.019 0.000 0.863 24 L CB -0.771 41.274 42.059 -0.024 0.000 1.207 24 L HN 0.261 8.483 8.230 -0.015 0.000 0.454 25 D N 5.302 125.691 120.400 -0.019 0.000 2.446 25 D HA 0.339 4.965 4.640 -0.023 0.000 0.251 25 D C 0.582 176.870 176.300 -0.019 0.000 1.137 25 D CA -1.175 52.813 54.000 -0.021 0.000 0.890 25 D CB 1.406 42.194 40.800 -0.020 0.000 1.071 25 D HN -0.029 8.330 8.370 -0.017 0.000 0.528 26 T N 1.702 116.244 114.554 -0.020 0.000 3.007 26 T HA -0.229 4.113 4.350 -0.012 0.000 0.270 26 T C 1.005 175.696 174.700 -0.016 0.000 1.107 26 T CA 1.975 64.066 62.100 -0.015 0.000 1.118 26 T CB -0.024 68.836 68.868 -0.013 0.000 0.889 26 T HN 0.390 8.616 8.240 -0.023 0.000 0.506 27 G N 0.071 108.858 108.800 -0.021 0.000 2.813 27 G HA2 -0.034 3.913 3.960 -0.021 0.000 0.209 27 G HA3 -0.034 3.909 3.960 -0.028 0.000 0.209 27 G C -1.133 173.753 174.900 -0.023 0.000 1.150 27 G CA -0.292 44.794 45.100 -0.024 0.000 0.785 27 G HN -0.424 8.200 8.290 -0.024 -0.349 0.535 28 A N 0.244 123.052 122.820 -0.020 0.000 2.276 28 A HA 0.110 4.415 4.320 -0.024 0.000 0.316 28 A C -1.140 176.438 177.584 -0.010 0.000 1.229 28 A CA -1.035 50.991 52.037 -0.019 0.000 0.851 28 A CB 1.520 20.509 19.000 -0.018 0.000 1.165 28 A HN -0.783 7.365 8.150 -0.018 -0.008 0.513 29 D N 3.284 123.679 120.400 -0.007 0.000 2.144 29 D HA -0.211 4.431 4.640 0.002 0.000 0.200 29 D C -0.352 175.952 176.300 0.007 0.000 0.978 29 D CA 2.619 56.620 54.000 0.002 0.000 0.833 29 D CB 0.204 41.008 40.800 0.007 0.000 0.961 29 D HN 0.522 8.885 8.370 -0.012 0.000 0.470 30 D N -4.374 116.030 120.400 0.008 0.000 2.374 30 D HA 0.221 4.986 4.640 0.019 -0.113 0.239 30 D C -0.203 176.104 176.300 0.012 0.000 0.991 30 D CA -0.987 53.022 54.000 0.016 0.000 0.960 30 D CB 3.015 43.829 40.800 0.023 0.000 1.284 30 D HN -0.565 7.769 8.370 0.002 0.037 0.512 31 T N 3.052 117.617 114.554 0.018 0.000 2.767 31 T HA 0.294 4.930 4.350 0.008 -0.281 0.288 31 T C -1.701 173.011 174.700 0.020 0.000 0.963 31 T CA 0.603 62.712 62.100 0.015 0.000 1.019 31 T CB 1.253 70.131 68.868 0.018 0.000 0.923 31 T HN 0.468 8.767 8.240 0.025 -0.044 0.468 32 V N 8.061 127.981 119.914 0.010 0.000 2.623 32 V HA 0.837 5.199 4.120 0.022 -0.229 0.304 32 V C -3.068 173.027 176.094 0.002 0.000 1.054 32 V CA -2.684 59.623 62.300 0.012 0.000 0.882 32 V CB 3.407 35.235 31.823 0.009 0.000 1.002 32 V HN 0.690 8.883 8.190 0.004 0.000 0.424 33 I N 7.646 128.216 120.570 0.000 0.000 2.603 33 I HA 0.465 4.750 4.170 -0.012 -0.122 0.300 33 I C -0.530 175.577 176.117 -0.016 0.000 1.017 33 I CA -3.229 58.064 61.300 -0.012 0.000 1.098 33 I CB 3.039 41.027 38.000 -0.020 0.000 1.279 33 I HN 0.887 9.102 8.210 0.008 0.000 0.437 34 E N 4.916 125.104 120.200 -0.020 0.000 2.447 34 E HA -0.122 4.406 4.350 -0.020 -0.190 0.259 34 E C -0.677 175.903 176.600 -0.033 0.000 1.196 34 E CA -0.075 56.311 56.400 -0.023 0.000 0.995 34 E CB 0.506 30.193 29.700 -0.021 0.000 0.974 34 E HN -0.013 8.675 8.360 -0.019 -0.339 0.465 35 E N -0.447 119.733 120.200 -0.034 0.000 2.465 35 E HA -0.130 4.189 4.350 -0.052 0.000 0.260 35 E C -0.644 175.924 176.600 -0.053 0.000 0.980 35 E CA 1.668 58.041 56.400 -0.046 0.000 0.927 35 E CB -0.146 29.529 29.700 -0.042 0.000 0.934 35 E HN 0.194 8.536 8.360 -0.030 0.000 0.459 36 M N -0.735 118.821 119.600 -0.073 0.000 2.732 36 M HA 0.320 4.758 4.480 -0.070 0.000 0.272 36 M C -1.826 174.400 176.300 -0.123 0.000 1.203 36 M CA -0.661 54.587 55.300 -0.086 0.000 0.841 36 M CB 3.413 35.961 32.600 -0.088 0.000 1.685 36 M HN -0.291 7.951 8.290 -0.079 0.000 0.492 37 S N 0.489 116.117 115.700 -0.121 0.000 2.562 37 S HA 0.172 4.555 4.470 -0.146 0.000 0.275 37 S C -1.101 173.352 174.600 -0.246 0.000 1.281 37 S CA -0.554 57.558 58.200 -0.147 0.000 1.045 37 S CB 0.528 63.683 63.200 -0.075 0.000 0.962 37 S HN 0.358 8.611 8.310 -0.096 0.000 0.503 38 L N 3.355 124.330 121.223 -0.412 0.000 2.393 38 L HA 0.432 4.586 4.340 -0.310 0.000 0.260 38 L C -2.254 174.457 176.870 -0.267 0.000 1.002 38 L CA -3.174 51.368 54.840 -0.495 0.000 0.818 38 L CB 2.496 43.958 42.059 -0.994 0.000 1.369 38 L HN 0.187 8.168 8.230 -0.413 0.000 0.412 39 P HA 0.185 4.650 4.420 0.075 0.000 0.278 39 P C 0.024 177.439 177.300 0.192 0.000 1.258 39 P CA -0.329 62.804 63.100 0.054 0.000 0.811 39 P CB 0.780 32.497 31.700 0.028 0.000 1.063 40 G N -0.667 108.261 108.800 0.213 0.000 2.685 40 G HA2 -0.250 3.801 3.960 0.153 0.000 0.387 40 G HA3 -0.250 3.843 3.960 0.222 0.000 0.387 40 G C -1.335 173.740 174.900 0.292 0.000 1.324 40 G CA -0.599 44.634 45.100 0.222 0.000 0.878 40 G HN -0.258 8.136 8.290 0.173 0.000 0.527 41 R N -0.676 119.925 120.500 0.168 0.000 2.615 41 R HA 0.241 4.604 4.340 0.039 0.000 0.270 41 R C -0.432 175.904 176.300 0.059 0.000 1.081 41 R CA 0.089 56.223 56.100 0.056 0.000 1.154 41 R CB 0.786 31.061 30.300 -0.041 0.000 1.063 41 R HN 0.158 8.507 8.270 0.131 0.000 0.519 42 W N -2.249 118.911 121.300 -0.233 0.000 3.047 42 W HA 0.893 5.466 4.660 -0.408 -0.158 0.341 42 W C -2.050 174.324 176.519 -0.241 0.000 1.225 42 W CA -2.362 54.724 57.345 -0.432 0.000 1.150 42 W CB 2.973 31.839 29.460 -0.991 0.000 1.470 42 W HN -0.166 7.725 8.180 -0.482 0.000 0.578 43 K N -2.373 118.066 120.400 0.065 0.000 2.477 43 K HA 0.585 4.763 4.320 -0.237 0.000 0.255 43 K C -2.595 174.157 176.600 0.253 0.000 0.952 43 K CA -3.101 53.183 56.287 -0.006 0.000 0.826 43 K CB 1.295 33.754 32.500 -0.068 0.000 1.331 43 K HN -0.091 8.240 8.250 0.135 0.000 0.437 44 P HA 0.458 5.223 4.420 0.299 -0.166 0.277 44 P C -0.836 176.537 177.300 0.121 0.000 1.240 44 P CA -0.774 62.470 63.100 0.240 0.000 0.798 44 P CB 0.955 32.788 31.700 0.221 0.000 0.979 45 K N 1.191 121.654 120.400 0.105 0.000 2.532 45 K HA 0.271 4.635 4.320 0.074 0.000 0.265 45 K C -1.926 174.730 176.600 0.094 0.000 0.948 45 K CA -0.907 55.431 56.287 0.085 0.000 0.842 45 K CB 3.698 36.246 32.500 0.081 0.000 1.392 45 K HN 0.231 8.548 8.250 0.112 0.000 0.436 46 M N 2.734 122.400 119.600 0.110 0.000 2.294 46 M HA 0.699 5.466 4.480 0.170 -0.186 0.335 46 M C -0.118 176.348 176.300 0.275 0.000 1.079 46 M CA -1.489 53.921 55.300 0.183 0.000 0.982 46 M CB 1.132 33.809 32.600 0.128 0.000 1.651 46 M HN 0.147 8.495 8.290 0.096 0.000 0.437 47 I N -2.182 118.543 120.570 0.258 0.000 2.569 47 I HA 0.535 4.803 4.170 0.163 0.000 0.296 47 I C -2.049 173.997 176.117 -0.118 0.000 1.028 47 I CA -2.232 59.142 61.300 0.123 0.000 1.082 47 I CB 3.402 41.424 38.000 0.036 0.000 1.264 47 I HN 0.461 8.804 8.210 0.222 0.000 0.429 48 G N 1.959 110.444 108.800 -0.525 0.000 2.335 48 G HA2 0.522 3.715 3.960 -1.534 0.000 0.316 48 G HA3 0.522 3.516 3.960 -1.608 0.000 0.316 48 G C -1.104 173.494 174.900 -0.504 0.000 1.129 48 G CA -1.004 43.390 45.100 -1.177 0.000 0.899 48 G HN 0.252 8.366 8.290 -0.293 0.000 0.448 49 G N 2.420 110.986 108.800 -0.390 0.000 3.209 49 G HA2 0.466 4.315 3.960 -0.185 0.000 0.236 49 G HA3 0.466 4.330 3.960 -0.159 0.000 0.236 49 G C 0.254 175.051 174.900 -0.171 0.000 1.329 49 G CA -1.197 43.777 45.100 -0.210 0.000 1.015 49 G HN 0.081 8.111 8.290 -0.433 0.000 0.571 50 I N -0.868 119.639 120.570 -0.105 0.000 2.335 50 I HA -0.200 3.925 4.170 -0.074 0.000 0.251 50 I C 0.568 176.648 176.117 -0.062 0.000 1.129 50 I CA 0.975 62.231 61.300 -0.074 0.000 1.402 50 I CB 0.230 38.199 38.000 -0.051 0.000 1.069 50 I HN 0.232 8.387 8.210 -0.092 0.000 0.424 51 G N -3.376 105.387 108.800 -0.061 0.000 3.189 51 G HA2 0.055 4.001 3.960 -0.023 0.000 0.225 51 G HA3 0.055 4.000 3.960 -0.025 0.000 0.225 51 G C -1.052 173.837 174.900 -0.019 0.000 1.159 51 G CA -0.969 44.111 45.100 -0.033 0.000 0.763 51 G HN -0.381 7.839 8.290 -0.071 0.027 0.549 52 G N -0.123 108.647 108.800 -0.050 0.000 2.416 52 G HA2 -0.245 3.737 3.960 0.036 0.000 0.203 52 G HA3 -0.245 3.777 3.960 0.102 0.000 0.203 52 G C -2.548 172.272 174.900 -0.133 0.000 1.227 52 G CA -0.592 44.512 45.100 0.007 0.000 1.041 52 G HN -0.369 7.789 8.290 -0.095 0.075 0.546 53 F N 0.114 120.067 119.950 0.004 0.000 2.507 53 F HA 0.920 5.654 4.527 0.005 -0.204 0.327 53 F C 0.705 176.508 175.800 0.005 0.000 1.068 53 F CA -1.737 56.266 58.000 0.005 0.000 0.965 53 F CB 3.308 42.312 39.000 0.007 0.000 1.192 53 F HN -0.180 8.340 8.300 0.366 0.000 0.476 54 I N -3.714 116.958 120.570 0.169 0.000 2.785 54 I HA 0.559 4.793 4.170 0.107 0.000 0.302 54 I C -2.209 173.979 176.117 0.118 0.000 1.069 54 I CA -1.868 59.497 61.300 0.108 0.000 1.045 54 I CB 3.801 41.830 38.000 0.049 0.000 1.236 54 I HN 0.838 9.136 8.210 0.148 0.000 0.429 55 K N 3.795 124.243 120.400 0.081 0.000 2.201 55 K HA 0.631 5.172 4.320 0.085 -0.169 0.278 55 K C -0.321 176.304 176.600 0.041 0.000 1.027 55 K CA -0.648 55.680 56.287 0.068 0.000 0.909 55 K CB 1.362 33.896 32.500 0.056 0.000 1.062 55 K HN 0.134 8.425 8.250 0.068 0.000 0.465 56 V N 0.221 120.161 119.914 0.043 0.000 3.141 56 V HA 0.647 4.850 4.120 -0.013 -0.091 0.312 56 V C -1.898 174.197 176.094 0.001 0.000 1.157 56 V CA -3.444 58.864 62.300 0.013 0.000 1.041 56 V CB 3.670 35.512 31.823 0.031 0.000 1.071 56 V HN 0.634 8.861 8.190 0.062 0.000 0.441 57 R N -1.044 119.413 120.500 -0.071 0.000 2.294 57 R HA 0.276 4.608 4.340 -0.013 0.000 0.319 57 R C -1.238 175.043 176.300 -0.031 0.000 0.984 57 R CA -1.254 54.758 56.100 -0.146 0.000 0.861 57 R CB 1.550 31.484 30.300 -0.611 0.000 1.104 57 R HN 0.379 8.606 8.270 -0.071 0.000 0.451 58 Q N 5.134 124.943 119.800 0.015 0.000 2.331 58 Q HA 0.206 4.602 4.340 0.094 0.000 0.257 58 Q C -1.638 174.339 176.000 -0.038 0.000 0.957 58 Q CA -0.893 54.936 55.803 0.043 0.000 0.923 58 Q CB 2.129 30.907 28.738 0.066 0.000 1.212 58 Q HN 0.365 8.692 8.270 0.095 0.000 0.443 59 Y N 7.521 127.891 120.300 0.117 0.000 2.352 59 Y HA 0.361 5.006 4.550 0.159 0.000 0.339 59 Y C -0.823 175.123 175.900 0.077 0.000 0.992 59 Y CA -0.979 57.191 58.100 0.116 0.000 1.100 59 Y CB 2.082 40.591 38.460 0.082 0.000 1.192 59 Y HN 0.426 8.891 8.280 0.309 0.000 0.458 60 D N 1.092 121.612 120.400 0.201 0.000 2.268 60 D HA 0.244 4.954 4.640 0.118 0.000 0.249 60 D C -0.408 175.962 176.300 0.117 0.000 1.008 60 D CA -0.724 53.353 54.000 0.128 0.000 0.939 60 D CB 2.023 42.873 40.800 0.084 0.000 1.170 60 D HN 0.347 8.836 8.370 0.198 0.000 0.468 61 Q N -4.375 115.474 119.800 0.081 0.000 2.463 61 Q HA -0.431 3.940 4.340 0.051 0.000 0.299 61 Q C -0.806 175.230 176.000 0.060 0.000 1.353 61 Q CA 0.753 56.593 55.803 0.062 0.000 0.828 61 Q CB -1.193 27.578 28.738 0.055 0.000 1.157 61 Q HN 0.447 8.762 8.270 0.074 0.000 0.436 62 I N -1.608 118.998 120.570 0.059 0.000 2.385 62 I HA 0.132 4.321 4.170 0.031 0.000 0.294 62 I C -0.855 175.277 176.117 0.024 0.000 0.988 62 I CA -2.677 58.645 61.300 0.037 0.000 1.265 62 I CB 0.735 38.754 38.000 0.032 0.000 1.388 62 I HN -0.218 8.032 8.210 0.066 0.000 0.480 63 I N 6.128 126.706 120.570 0.013 0.000 2.396 63 I HA 0.419 4.957 4.170 0.017 -0.358 0.292 63 I C -0.556 175.564 176.117 0.006 0.000 0.999 63 I CA -0.243 61.064 61.300 0.012 0.000 1.310 63 I CB 1.086 39.093 38.000 0.010 0.000 1.404 63 I HN 0.388 8.603 8.210 0.008 0.000 0.496 64 I N 4.721 125.297 120.570 0.011 0.000 3.067 64 I HA 0.812 5.169 4.170 0.003 -0.185 0.312 64 I C -1.664 174.464 176.117 0.019 0.000 1.073 64 I CA -2.494 58.811 61.300 0.010 0.000 1.016 64 I CB 4.737 42.743 38.000 0.009 0.000 1.227 64 I HN 0.256 8.475 8.210 0.016 0.000 0.456 65 E N 0.806 121.018 120.200 0.021 0.000 2.274 65 E HA 0.589 5.239 4.350 0.045 -0.273 0.269 65 E C -1.698 174.927 176.600 0.041 0.000 0.891 65 E CA -1.147 55.273 56.400 0.034 0.000 0.784 65 E CB 4.033 33.747 29.700 0.023 0.000 1.225 65 E HN 0.175 8.544 8.360 0.016 0.000 0.412 66 I N 4.929 125.540 120.570 0.068 0.000 2.448 66 I HA 0.380 4.562 4.170 0.044 0.015 0.281 66 I C -0.063 176.125 176.117 0.118 0.000 1.027 66 I CA -0.897 60.439 61.300 0.061 0.000 1.111 66 I CB 1.754 39.770 38.000 0.027 0.000 1.236 66 I HN 1.138 9.282 8.210 0.091 0.120 0.452 67 A N 7.581 130.460 122.820 0.098 0.000 2.610 67 A HA -0.355 4.013 4.320 0.080 0.000 0.299 67 A C -0.043 177.669 177.584 0.212 0.000 1.487 67 A CA 0.931 53.041 52.037 0.121 0.000 0.743 67 A CB -2.147 16.906 19.000 0.088 0.000 1.070 67 A HN 0.854 9.044 8.150 0.067 0.000 0.439 68 G N -5.289 103.576 108.800 0.108 0.000 2.217 68 G HA2 -0.443 3.729 3.960 -0.014 0.000 0.246 68 G HA3 -0.443 3.490 3.960 -0.046 0.000 0.246 68 G C -0.902 173.945 174.900 -0.088 0.000 0.990 68 G CA 0.332 45.430 45.100 -0.003 0.000 0.627 68 G HN 0.123 8.556 8.290 0.085 -0.091 0.522 69 H N 3.867 122.938 119.070 0.002 0.000 2.690 69 H HA 0.140 4.697 4.556 0.002 0.000 0.289 69 H C -0.724 174.605 175.328 0.002 0.000 1.089 69 H CA -0.439 55.611 56.048 0.002 0.000 1.299 69 H CB -0.313 29.450 29.762 0.002 0.000 1.405 69 H HN 0.612 8.879 8.280 0.309 0.198 0.463 70 K N 5.763 126.201 120.400 0.063 0.000 2.118 70 K HA 0.650 5.281 4.320 0.045 -0.284 0.264 70 K C -1.185 175.445 176.600 0.050 0.000 1.000 70 K CA -0.366 55.946 56.287 0.043 0.000 0.929 70 K CB 1.763 34.273 32.500 0.015 0.000 1.021 70 K HN 0.141 8.405 8.250 0.022 0.000 0.463 71 A N -0.239 122.604 122.820 0.039 0.000 2.515 71 A HA 0.449 4.790 4.320 0.035 0.000 0.299 71 A C -3.069 174.532 177.584 0.027 0.000 1.179 71 A CA -1.063 50.995 52.037 0.035 0.000 0.656 71 A CB 3.506 22.530 19.000 0.039 0.000 1.306 71 A HN 0.595 8.765 8.150 0.033 0.000 0.459 72 I N -1.598 118.988 120.570 0.027 0.000 2.752 72 I HA 0.797 5.183 4.170 0.026 -0.200 0.295 72 I C -1.310 174.825 176.117 0.030 0.000 1.219 72 I CA -1.815 59.501 61.300 0.027 0.000 1.030 72 I CB 3.909 41.924 38.000 0.026 0.000 1.259 72 I HN 0.389 8.616 8.210 0.027 0.000 0.423 73 G N 5.789 114.611 108.800 0.035 0.000 2.341 73 G HA2 0.199 4.182 3.960 0.039 0.000 0.299 73 G HA3 0.199 4.180 3.960 0.036 0.000 0.299 73 G C -2.879 172.053 174.900 0.053 0.000 1.274 73 G CA 0.432 45.556 45.100 0.040 0.000 0.853 73 G HN 0.164 8.476 8.290 0.036 0.000 0.493 74 T N 2.607 117.195 114.554 0.057 0.000 2.884 74 T HA 0.323 4.904 4.350 0.096 -0.173 0.298 74 T C -0.433 174.313 174.700 0.077 0.000 0.998 74 T CA 1.686 63.832 62.100 0.077 0.000 1.124 74 T CB 0.807 69.716 68.868 0.069 0.000 0.931 74 T HN 0.023 8.293 8.240 0.049 0.000 0.531 75 V N 6.873 126.852 119.914 0.110 0.000 2.531 75 V HA 0.150 4.311 4.120 0.069 0.000 0.301 75 V C -1.927 174.255 176.094 0.147 0.000 1.034 75 V CA -1.104 61.253 62.300 0.096 0.000 0.865 75 V CB 3.186 35.044 31.823 0.059 0.000 0.995 75 V HN 0.663 8.941 8.190 0.146 0.000 0.424 76 L N 6.414 127.698 121.223 0.101 0.000 2.325 76 L HA 0.718 5.338 4.340 0.135 -0.200 0.279 76 L C -0.891 176.028 176.870 0.081 0.000 1.054 76 L CA -1.312 53.589 54.840 0.102 0.000 0.804 76 L CB 1.572 43.669 42.059 0.064 0.000 1.200 76 L HN 0.447 8.720 8.230 0.073 0.000 0.436 77 V N 0.788 120.755 119.914 0.088 0.000 2.531 77 V HA 0.986 5.333 4.120 0.018 -0.217 0.301 77 V C -0.355 175.737 176.094 -0.005 0.000 1.034 77 V CA -2.145 60.178 62.300 0.038 0.000 0.865 77 V CB 2.128 33.984 31.823 0.055 0.000 0.995 77 V HN 0.231 8.482 8.190 0.102 0.000 0.424 78 G N 5.565 114.356 108.800 -0.015 0.000 2.335 78 G HA2 0.229 4.370 3.960 -0.037 0.000 0.291 78 G HA3 0.229 4.179 3.960 -0.016 0.000 0.291 78 G C -3.187 171.704 174.900 -0.015 0.000 1.261 78 G CA 1.019 46.106 45.100 -0.022 0.000 0.871 78 G HN 0.249 8.532 8.290 -0.013 0.000 0.491 79 P HA 0.125 4.538 4.420 -0.012 0.000 0.218 79 P C -1.497 175.799 177.300 -0.006 0.000 1.793 79 P CA -0.856 62.239 63.100 -0.008 0.000 0.941 79 P CB -1.449 30.249 31.700 -0.004 0.000 1.919 80 T N 2.226 116.775 114.554 -0.008 0.000 2.901 80 T HA 0.097 4.441 4.350 -0.011 0.000 0.301 80 T C -0.669 174.024 174.700 -0.011 0.000 1.012 80 T CA -3.360 58.734 62.100 -0.010 0.000 1.135 80 T CB 1.206 70.067 68.868 -0.011 0.000 0.936 80 T HN -0.468 7.672 8.240 -0.009 0.094 0.539 81 P HA 0.015 4.429 4.420 -0.010 0.000 0.223 81 P C -1.117 176.176 177.300 -0.011 0.000 1.151 81 P CA 0.400 63.493 63.100 -0.011 0.000 0.787 81 P CB 0.340 32.033 31.700 -0.012 0.000 0.788 82 V N -7.690 112.217 119.914 -0.012 0.000 3.048 82 V HA 0.189 4.303 4.120 -0.011 0.000 0.303 82 V C -2.377 173.710 176.094 -0.012 0.000 1.214 82 V CA -2.571 59.722 62.300 -0.011 0.000 0.984 82 V CB 2.767 34.583 31.823 -0.011 0.000 1.054 82 V HN -0.844 7.305 8.190 -0.014 0.033 0.430 83 N N 3.633 122.326 118.700 -0.011 0.000 2.452 83 N HA 0.254 5.279 4.740 -0.011 -0.291 0.266 83 N C -0.121 175.383 175.510 -0.010 0.000 1.175 83 N CA 0.794 53.838 53.050 -0.011 0.000 0.945 83 N CB -0.058 38.422 38.487 -0.011 0.000 1.063 83 N HN 0.419 8.792 8.380 -0.011 0.000 0.472 84 I N -1.586 118.979 120.570 -0.009 0.000 2.545 84 I HA 0.665 4.976 4.170 -0.011 -0.147 0.292 84 I C -1.846 174.267 176.117 -0.007 0.000 1.040 84 I CA -2.161 59.133 61.300 -0.010 0.000 1.068 84 I CB 3.784 41.776 38.000 -0.013 0.000 1.251 84 I HN 0.909 9.114 8.210 -0.009 0.000 0.424 85 I N 4.160 124.725 120.570 -0.007 0.000 2.301 85 I HA 0.262 4.431 4.170 -0.002 0.000 0.292 85 I C -0.239 175.874 176.117 -0.007 0.000 1.046 85 I CA -2.847 58.450 61.300 -0.005 0.000 1.282 85 I CB -1.841 36.154 38.000 -0.007 0.000 1.409 85 I HN 0.364 8.568 8.210 -0.009 0.000 0.484 86 G N 4.933 113.732 108.800 -0.002 0.000 2.557 86 G HA2 0.541 4.673 3.960 -0.007 0.000 0.302 86 G HA3 0.541 4.641 3.960 -0.001 -0.141 0.302 86 G C 0.360 175.259 174.900 -0.001 0.000 1.311 86 G CA -1.635 43.463 45.100 -0.003 0.000 1.030 86 G HN 0.033 8.324 8.290 0.001 0.000 0.509 87 R N -0.807 119.692 120.500 -0.000 0.000 2.120 87 R HA -0.395 3.943 4.340 -0.002 0.000 0.234 87 R C 2.113 178.416 176.300 0.005 0.000 1.123 87 R CA 4.345 60.446 56.100 0.001 0.000 0.975 87 R CB -0.125 30.176 30.300 0.002 0.000 0.866 87 R HN 0.311 8.581 8.270 -0.001 0.000 0.446 88 N N -1.075 117.631 118.700 0.010 0.000 2.272 88 N HA -0.233 4.515 4.740 0.014 0.000 0.185 88 N C 0.703 176.222 175.510 0.015 0.000 1.014 88 N CA 2.714 55.773 53.050 0.014 0.000 0.870 88 N CB -0.591 37.908 38.487 0.020 0.000 0.975 88 N HN -0.558 7.800 8.380 0.010 0.027 0.433 89 L N -2.956 118.274 121.223 0.012 0.000 2.470 89 L HA 0.169 4.519 4.340 0.015 0.000 0.219 89 L C 1.146 178.018 176.870 0.004 0.000 1.071 89 L CA 0.435 55.281 54.840 0.011 0.000 0.850 89 L CB 0.800 42.867 42.059 0.013 0.000 1.040 89 L HN -0.818 7.394 8.230 0.010 0.023 0.475 90 L N -0.475 120.746 121.223 -0.003 0.000 2.079 90 L HA -0.470 3.857 4.340 -0.021 0.000 0.210 90 L C 1.852 178.715 176.870 -0.012 0.000 1.081 90 L CA 3.794 58.626 54.840 -0.014 0.000 0.752 90 L CB -0.504 41.546 42.059 -0.015 0.000 0.896 90 L HN -0.052 8.177 8.230 -0.002 0.000 0.433 91 T N -3.786 110.767 114.554 -0.003 0.000 2.759 91 T HA -0.382 3.966 4.350 -0.003 0.000 0.269 91 T C 2.695 177.399 174.700 0.006 0.000 1.042 91 T CA 3.178 65.278 62.100 0.001 0.000 1.140 91 T CB -0.190 68.681 68.868 0.005 0.000 0.864 91 T HN -0.303 7.937 8.240 0.000 0.000 0.455 92 Q N 0.387 120.194 119.800 0.012 0.000 2.230 92 Q HA -0.166 4.189 4.340 0.024 0.000 0.202 92 Q C 1.762 177.784 176.000 0.036 0.000 0.963 92 Q CA 2.049 57.866 55.803 0.024 0.000 0.866 92 Q CB -0.224 28.530 28.738 0.027 0.000 0.931 92 Q HN -0.489 7.663 8.270 0.010 0.124 0.452 93 I N -9.835 110.745 120.570 0.017 0.000 3.684 93 I HA 0.077 4.296 4.170 0.083 0.000 0.304 93 I C 0.154 176.246 176.117 -0.042 0.000 1.278 93 I CA -0.249 61.053 61.300 0.004 0.000 1.272 93 I CB 0.116 38.080 38.000 -0.060 0.000 1.029 93 I HN -0.881 7.310 8.210 0.004 0.021 0.458 94 G N -0.072 108.718 108.800 -0.017 0.000 2.137 94 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.237 94 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.237 94 G C -0.470 174.404 174.900 -0.043 0.000 1.002 94 G CA 0.034 45.123 45.100 -0.018 0.000 0.702 94 G HN -0.549 7.550 8.290 -0.005 0.188 0.515 95 A N 0.274 123.064 122.820 -0.050 0.000 2.363 95 A HA 0.183 4.467 4.320 -0.061 0.000 0.270 95 A C -1.275 176.292 177.584 -0.028 0.000 1.121 95 A CA 0.573 52.580 52.037 -0.050 0.000 0.800 95 A CB 0.706 19.675 19.000 -0.052 0.000 1.052 95 A HN -0.554 7.568 8.150 -0.045 0.000 0.493 96 T N -0.576 113.964 114.554 -0.024 0.000 2.906 96 T HA 0.177 4.523 4.350 -0.007 0.000 0.295 96 T C -0.987 173.713 174.700 -0.000 0.000 1.075 96 T CA -1.628 60.465 62.100 -0.011 0.000 1.005 96 T CB 2.255 71.114 68.868 -0.015 0.000 1.136 96 T HN -0.141 8.082 8.240 -0.029 0.000 0.498 97 L N 0.891 122.127 121.223 0.021 0.000 2.295 97 L HA 0.363 4.728 4.340 0.042 0.000 0.285 97 L C -0.971 175.945 176.870 0.078 0.000 1.035 97 L CA -0.107 54.769 54.840 0.061 0.000 0.806 97 L CB 1.394 43.499 42.059 0.077 0.000 1.214 97 L HN 0.064 8.306 8.230 0.021 0.000 0.426 98 N N 3.907 122.666 118.700 0.099 0.000 2.249 98 N HA 0.390 5.104 4.740 -0.044 0.000 0.296 98 N C -1.311 174.307 175.510 0.180 0.000 1.051 98 N CA -0.236 52.841 53.050 0.045 0.000 0.815 98 N CB 2.647 41.135 38.487 0.002 0.000 1.487 98 N HN 0.118 8.558 8.380 0.100 0.000 0.475 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.502 4.527 -0.041 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 8.142 8.300 -0.264 0.000 0.574