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 1doy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASYTVKLITP DGESSIEcSD DTYILDAAEE AGLDLPYSCR AGACSTCAGK DATA SEQUENCE ITAGSVDQSD QSFLDDDQIE AGYVLTCVAY PTSDcTIETH KEEDLY 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 4.308 4.320 -0.020 0.000 0.244 1 A C 0.000 177.529 177.584 -0.091 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 S N -0.543 115.020 115.700 -0.227 0.000 3.716 2 S HA -0.263 3.915 4.470 -0.487 0.000 0.741 2 S C -0.036 174.267 174.600 -0.494 0.000 1.683 2 S CA 0.733 58.573 58.200 -0.599 0.000 1.667 2 S CB 0.452 62.981 63.200 -1.118 0.000 0.373 2 S HN -0.056 8.153 8.310 -0.168 0.000 0.933 3 Y N -1.441 118.873 120.300 0.024 0.000 2.961 3 Y HA -0.293 4.305 4.550 0.036 -0.026 0.184 3 Y C -1.181 174.732 175.900 0.022 0.000 1.515 3 Y CA 1.188 59.304 58.100 0.026 0.000 0.883 3 Y CB -2.399 36.074 38.460 0.021 0.000 1.412 3 Y HN 0.744 8.518 8.280 -1.001 -0.094 0.362 4 T N -4.668 109.938 114.554 0.087 0.000 3.500 4 T HA -0.038 4.362 4.350 0.083 0.000 0.285 4 T C -0.131 174.594 174.700 0.042 0.000 0.851 4 T CA 0.487 62.626 62.100 0.064 0.000 0.962 4 T CB 1.873 70.762 68.868 0.036 0.000 1.195 4 T HN 0.038 8.247 8.240 0.056 0.064 0.576 5 V N 3.604 123.533 119.914 0.025 0.000 2.465 5 V HA -0.302 3.825 4.120 0.012 0.000 0.138 5 V C -0.364 175.752 176.094 0.037 0.000 0.715 5 V CA 1.905 64.217 62.300 0.019 0.000 1.278 5 V CB -0.301 31.524 31.823 0.003 0.000 0.829 5 V HN 0.021 8.209 8.190 0.011 0.008 0.405 6 K N -4.392 116.032 120.400 0.040 0.000 2.469 6 K HA 0.998 5.587 4.320 0.056 -0.236 0.254 6 K C -1.453 175.191 176.600 0.074 0.000 0.939 6 K CA -0.992 55.327 56.287 0.053 0.000 0.812 6 K CB 3.735 36.260 32.500 0.041 0.000 1.301 6 K HN -0.608 7.660 8.250 0.030 0.000 0.433 7 L N -0.135 121.141 121.223 0.088 0.000 2.441 7 L HA 0.977 5.535 4.340 0.128 -0.142 0.240 7 L C -1.937 175.004 176.870 0.118 0.000 1.145 7 L CA -1.289 53.623 54.840 0.119 0.000 1.025 7 L CB 5.308 47.445 42.059 0.131 0.000 1.585 7 L HN 0.298 8.654 8.230 0.079 -0.078 0.410 8 I N -3.512 117.150 120.570 0.154 0.000 2.715 8 I HA 0.326 4.805 4.170 0.118 -0.238 0.278 8 I C -2.205 174.042 176.117 0.216 0.000 1.388 8 I CA 0.446 61.834 61.300 0.146 0.000 1.129 8 I CB 3.451 41.521 38.000 0.117 0.000 1.422 8 I HN -0.234 8.088 8.210 0.187 0.000 0.436 9 T N 4.881 119.562 114.554 0.212 0.000 2.633 9 T HA 0.745 5.301 4.350 0.343 0.000 0.262 9 T C -1.847 172.937 174.700 0.139 0.000 0.920 9 T CA -3.154 59.122 62.100 0.293 0.000 1.062 9 T CB 0.471 69.537 68.868 0.331 0.000 1.390 9 T HN -0.383 7.947 8.240 0.150 0.000 0.549 10 P HA -0.164 4.288 4.420 0.052 0.000 0.221 10 P C -0.766 176.571 177.300 0.062 0.000 1.141 10 P CA 1.870 65.013 63.100 0.071 0.000 0.794 10 P CB -0.053 31.687 31.700 0.067 0.000 0.764 11 D N -1.618 118.826 120.400 0.074 0.000 2.736 11 D HA 0.172 4.840 4.640 0.045 0.000 0.293 11 D C 0.822 177.160 176.300 0.064 0.000 1.241 11 D CA -2.232 51.802 54.000 0.057 0.000 0.965 11 D CB -0.465 40.365 40.800 0.049 0.000 0.992 11 D HN -0.556 7.805 8.370 0.097 0.068 0.510 12 G N 2.492 111.329 108.800 0.061 0.000 2.901 12 G HA2 -0.495 3.546 3.960 0.071 0.000 1.000 12 G HA3 -0.495 3.494 3.960 0.048 0.000 1.000 12 G C -0.206 174.734 174.900 0.068 0.000 1.121 12 G CA 0.714 45.852 45.100 0.062 0.000 0.808 12 G HN -0.711 7.563 8.290 0.055 0.049 0.911 13 E N 2.186 122.420 120.200 0.056 0.000 2.905 13 E HA -0.225 4.435 4.350 0.064 -0.272 0.240 13 E C -0.223 176.412 176.600 0.058 0.000 0.990 13 E CA 1.578 58.012 56.400 0.056 0.000 0.954 13 E CB -0.372 29.353 29.700 0.042 0.000 0.908 13 E HN 0.062 8.450 8.360 0.047 0.000 0.532 14 S N 2.876 118.616 115.700 0.068 0.000 2.607 14 S HA 0.233 4.737 4.470 0.056 0.000 0.303 14 S C -1.451 173.190 174.600 0.069 0.000 1.086 14 S CA -1.758 56.481 58.200 0.066 0.000 0.995 14 S CB 2.257 65.500 63.200 0.071 0.000 1.084 14 S HN -0.308 7.986 8.310 0.078 0.062 0.507 15 S N 3.078 118.820 115.700 0.070 0.000 2.457 15 S HA 0.458 5.259 4.470 0.066 -0.292 0.289 15 S C -1.171 173.494 174.600 0.109 0.000 1.163 15 S CA -1.171 57.076 58.200 0.077 0.000 1.078 15 S CB 1.386 64.629 63.200 0.071 0.000 0.987 15 S HN 0.067 8.416 8.310 0.065 0.000 0.482 16 I N 0.214 120.844 120.570 0.100 0.000 2.649 16 I HA 0.364 4.585 4.170 0.181 0.057 0.289 16 I C -1.904 174.240 176.117 0.045 0.000 1.222 16 I CA -0.659 60.716 61.300 0.124 0.000 1.046 16 I CB 3.064 41.162 38.000 0.163 0.000 1.272 16 I HN 0.105 8.217 8.210 0.074 0.143 0.425 17 E N 5.454 125.634 120.200 -0.034 0.000 2.571 17 E HA 0.093 4.406 4.350 -0.062 0.000 0.222 17 E C -0.213 176.284 176.600 -0.172 0.000 0.904 17 E CA -0.193 56.145 56.400 -0.104 0.000 1.157 17 E CB 1.488 31.114 29.700 -0.123 0.000 1.158 17 E HN 0.344 8.745 8.360 -0.059 -0.077 0.540 18 c N -1.126 117.330 118.600 -0.241 0.000 3.027 18 c HA -0.205 4.139 4.570 -0.376 0.000 0.230 18 c C 0.335 174.310 174.090 -0.190 0.000 1.446 18 c CA -0.553 55.648 56.329 -0.215 0.000 2.147 18 c CB -2.881 39.643 42.510 0.024 0.000 1.420 18 c HN 0.178 8.325 8.230 -0.229 -0.054 0.451 19 S N -0.111 115.436 115.700 -0.255 0.000 2.767 19 S HA 0.033 4.608 4.470 -0.132 -0.185 0.253 19 S C -0.348 174.169 174.600 -0.139 0.000 1.082 19 S CA 1.082 59.183 58.200 -0.165 0.000 1.148 19 S CB -0.267 62.843 63.200 -0.150 0.000 0.808 19 S HN -0.025 8.057 8.310 -0.383 -0.002 0.466 20 D N 1.209 121.537 120.400 -0.119 0.000 3.486 20 D HA 0.103 4.714 4.640 -0.048 0.000 0.294 20 D C -1.786 174.519 176.300 0.007 0.000 1.593 20 D CA 0.462 54.432 54.000 -0.050 0.000 0.776 20 D CB 0.871 41.654 40.800 -0.029 0.000 1.353 20 D HN -0.652 7.514 8.370 -0.126 0.127 0.608 21 D N -2.004 118.393 120.400 -0.005 0.000 10.822 21 D HA -0.351 4.550 4.640 0.052 -0.229 0.356 21 D C -0.649 175.709 176.300 0.096 0.000 3.123 21 D CA 2.470 56.508 54.000 0.063 0.000 2.621 21 D CB 0.123 40.998 40.800 0.126 0.000 1.197 21 D HN 0.241 8.582 8.370 -0.049 0.000 0.942 22 T N -0.823 113.792 114.554 0.101 0.000 14.095 22 T HA -0.349 3.979 4.350 -0.038 0.000 0.414 22 T C 0.272 175.046 174.700 0.123 0.000 1.442 22 T CA 1.715 63.855 62.100 0.066 0.000 2.307 22 T CB -0.627 68.329 68.868 0.146 0.000 2.749 22 T HN 0.295 8.599 8.240 0.107 0.000 0.168 23 Y N -1.096 119.216 120.300 0.019 0.000 2.768 23 Y HA -0.482 4.095 4.550 0.045 0.000 0.480 23 Y C -1.482 174.396 175.900 -0.035 0.000 1.271 23 Y CA 2.101 60.203 58.100 0.004 0.000 2.593 23 Y CB -1.343 37.104 38.460 -0.021 0.000 0.968 23 Y HN 0.199 8.589 8.280 0.185 0.000 0.531 24 I N -0.937 119.072 120.570 -0.935 0.000 3.355 24 I HA -0.578 2.871 4.170 -1.203 0.000 0.332 24 I C 1.526 177.236 176.117 -0.678 0.000 1.119 24 I CA 1.119 61.843 61.300 -0.959 0.000 1.473 24 I CB 0.021 37.606 38.000 -0.691 0.000 1.236 24 I HN -0.528 7.260 8.210 -0.508 0.117 0.523 25 L N 0.663 121.589 121.223 -0.495 0.000 2.270 25 L HA -0.454 3.622 4.340 -0.441 0.000 0.217 25 L C 0.888 177.623 176.870 -0.226 0.000 1.107 25 L CA 3.277 57.900 54.840 -0.362 0.000 0.772 25 L CB -0.619 41.275 42.059 -0.276 0.000 0.902 25 L HN 0.193 8.155 8.230 -0.447 0.000 0.439 26 D N -2.456 117.860 120.400 -0.141 0.000 2.092 26 D HA -0.433 4.189 4.640 -0.029 0.000 0.193 26 D C 1.555 177.811 176.300 -0.072 0.000 0.994 26 D CA 3.863 57.835 54.000 -0.047 0.000 0.828 26 D CB -0.158 40.677 40.800 0.058 0.000 0.963 26 D HN -0.253 7.973 8.370 -0.158 0.049 0.450 27 A N -1.417 121.353 122.820 -0.084 0.000 1.859 27 A HA -0.263 4.061 4.320 0.006 0.000 0.217 27 A C 1.259 178.834 177.584 -0.016 0.000 1.198 27 A CA 2.814 54.849 52.037 -0.003 0.000 0.629 27 A CB -0.606 18.447 19.000 0.089 0.000 0.830 27 A HN 0.006 7.986 8.150 -0.145 0.082 0.446 28 A N -3.865 118.922 122.820 -0.055 0.000 1.982 28 A HA -0.070 4.251 4.320 0.001 0.000 0.217 28 A C 0.647 178.177 177.584 -0.089 0.000 1.457 28 A CA 1.341 53.353 52.037 -0.042 0.000 0.654 28 A CB 0.101 19.089 19.000 -0.019 0.000 1.150 28 A HN -0.546 7.537 8.150 -0.112 0.000 0.509 29 E N 0.071 120.145 120.200 -0.210 0.000 2.394 29 E HA -0.361 3.913 4.350 -0.126 0.000 0.202 29 E C 1.035 177.581 176.600 -0.091 0.000 1.029 29 E CA 2.634 58.906 56.400 -0.213 0.000 0.855 29 E CB -0.591 28.829 29.700 -0.466 0.000 0.770 29 E HN 0.262 8.439 8.360 -0.305 0.000 0.527 30 E N -2.446 117.708 120.200 -0.077 0.000 2.330 30 E HA -0.024 4.442 4.350 -0.034 -0.136 0.200 30 E C 1.690 178.270 176.600 -0.034 0.000 0.922 30 E CA 0.802 57.175 56.400 -0.044 0.000 0.935 30 E CB 0.162 29.839 29.700 -0.037 0.000 0.917 30 E HN -0.037 8.192 8.360 -0.092 0.076 0.491 31 A N -1.278 121.521 122.820 -0.035 0.000 2.084 31 A HA -0.242 4.056 4.320 -0.037 0.000 0.221 31 A C 0.711 178.287 177.584 -0.013 0.000 1.161 31 A CA 2.249 54.271 52.037 -0.026 0.000 0.653 31 A CB -0.299 18.693 19.000 -0.014 0.000 0.802 31 A HN -0.389 7.643 8.150 -0.043 0.092 0.457 32 G N -5.514 103.282 108.800 -0.006 0.000 2.801 32 G HA2 0.055 4.015 3.960 0.001 0.000 0.191 32 G HA3 0.055 4.023 3.960 0.014 0.000 0.191 32 G C -0.550 174.355 174.900 0.009 0.000 1.223 32 G CA 0.261 45.364 45.100 0.005 0.000 0.904 32 G HN -0.389 7.846 8.290 -0.012 0.048 0.789 33 L N -3.468 117.759 121.223 0.006 0.000 3.229 33 L HA 0.444 4.792 4.340 0.015 0.000 0.286 33 L C -0.982 175.889 176.870 0.001 0.000 1.239 33 L CA -1.339 53.510 54.840 0.014 0.000 1.035 33 L CB 0.153 42.237 42.059 0.041 0.000 1.408 33 L HN -0.947 7.281 8.230 -0.003 0.000 0.593 34 D N -0.107 120.287 120.400 -0.012 0.000 7.005 34 D HA -0.382 4.370 4.640 -0.025 -0.127 0.164 34 D C -0.975 175.314 176.300 -0.018 0.000 0.981 34 D CA 1.583 55.572 54.000 -0.019 0.000 0.957 34 D CB -0.046 40.743 40.800 -0.018 0.000 1.456 34 D HN -0.631 7.605 8.370 -0.013 0.126 0.826 35 L N 4.857 126.066 121.223 -0.023 0.000 2.628 35 L HA 0.250 4.578 4.340 -0.020 0.000 0.258 35 L C -2.663 174.199 176.870 -0.014 0.000 1.027 35 L CA -3.012 51.816 54.840 -0.019 0.000 0.910 35 L CB 2.478 44.531 42.059 -0.010 0.000 1.157 35 L HN -0.197 8.173 8.230 -0.027 -0.157 0.452 36 P HA 0.117 4.740 4.420 -0.032 -0.223 0.270 36 P C -1.234 176.035 177.300 -0.052 0.000 1.227 36 P CA -0.652 62.397 63.100 -0.085 0.000 0.788 36 P CB 0.574 32.167 31.700 -0.178 0.000 0.926 37 Y N -3.451 116.804 120.300 -0.076 0.000 2.328 37 Y HA 0.224 4.732 4.550 -0.070 0.000 0.337 37 Y C -1.270 174.586 175.900 -0.073 0.000 0.966 37 Y CA -0.802 57.252 58.100 -0.077 0.000 1.136 37 Y CB 0.523 38.926 38.460 -0.095 0.000 1.170 37 Y HN 0.165 8.050 8.280 -0.658 0.000 0.470 38 S N 5.517 121.189 115.700 -0.046 0.000 3.324 38 S HA -0.096 4.323 4.470 -0.086 0.000 0.229 38 S C 0.760 175.335 174.600 -0.041 0.000 1.043 38 S CA 0.581 58.725 58.200 -0.094 0.000 1.107 38 S CB 0.054 63.155 63.200 -0.166 0.000 1.057 38 S HN 0.361 8.676 8.310 0.008 0.000 0.418 39 C N 1.302 120.588 119.300 -0.024 0.000 2.397 39 C HA -0.229 4.224 4.460 -0.012 0.000 0.279 39 C C 0.277 175.275 174.990 0.013 0.000 1.206 39 C CA 0.831 59.847 59.018 -0.004 0.000 1.818 39 C CB -1.240 26.504 27.740 0.006 0.000 2.087 39 C HN 0.263 8.475 8.230 -0.030 0.000 0.488 40 R N -2.406 118.105 120.500 0.018 0.000 3.787 40 R HA -0.428 3.926 4.340 0.023 0.000 0.522 40 R C -1.596 174.750 176.300 0.078 0.000 0.298 40 R CA 0.207 56.330 56.100 0.038 0.000 1.623 40 R CB 0.206 30.526 30.300 0.034 0.000 1.117 40 R HN -0.242 7.997 8.270 0.021 0.043 0.540 41 A N 1.131 124.025 122.820 0.123 0.000 2.507 41 A HA -0.196 4.173 4.320 0.082 0.000 0.235 41 A C 0.800 178.435 177.584 0.084 0.000 1.070 41 A CA 0.900 53.000 52.037 0.106 0.000 0.768 41 A CB 0.020 19.099 19.000 0.132 0.000 1.011 41 A HN 0.250 8.501 8.150 0.170 0.000 0.502 42 G N -0.793 108.042 108.800 0.057 0.000 2.160 42 G HA2 -0.423 3.555 3.960 0.031 0.000 0.251 42 G HA3 -0.423 3.564 3.960 0.046 0.000 0.251 42 G C -0.702 174.219 174.900 0.036 0.000 1.008 42 G CA 0.522 45.647 45.100 0.042 0.000 0.724 42 G HN 0.480 8.801 8.290 0.051 0.000 0.514 43 A N -2.777 120.063 122.820 0.035 0.000 2.263 43 A HA 0.228 4.561 4.320 0.021 0.000 0.200 43 A C -0.664 176.931 177.584 0.019 0.000 1.428 43 A CA 0.389 52.441 52.037 0.025 0.000 1.050 43 A CB 1.633 20.649 19.000 0.026 0.000 1.226 43 A HN 0.065 8.203 8.150 0.039 0.035 0.501 44 C N -3.551 115.762 119.300 0.022 0.000 3.336 44 C HA 0.498 4.966 4.460 0.012 0.000 0.339 44 C C -1.628 173.371 174.990 0.015 0.000 1.468 44 C CA -1.654 57.374 59.018 0.017 0.000 1.287 44 C CB 1.779 29.533 27.740 0.022 0.000 1.682 44 C HN -0.280 7.967 8.230 0.028 0.000 0.451 45 S N -0.851 114.856 115.700 0.011 0.000 2.960 45 S HA 0.236 4.705 4.470 -0.002 0.000 0.256 45 S C 0.593 175.201 174.600 0.012 0.000 1.017 45 S CA 0.447 58.646 58.200 -0.001 0.000 1.144 45 S CB 1.430 64.617 63.200 -0.022 0.000 1.109 45 S HN 0.189 8.508 8.310 0.014 0.000 0.638 46 T N 0.199 114.780 114.554 0.044 0.000 2.951 46 T HA -0.082 4.316 4.350 0.080 0.000 0.268 46 T C 0.153 174.968 174.700 0.191 0.000 1.073 46 T CA 1.964 64.126 62.100 0.103 0.000 1.134 46 T CB 0.205 69.134 68.868 0.101 0.000 0.884 46 T HN -0.054 8.210 8.240 0.039 0.000 0.479 47 C N -0.071 119.304 119.300 0.125 0.000 2.694 47 C HA 0.515 5.115 4.460 0.233 0.000 0.517 47 C C -0.566 174.496 174.990 0.119 0.000 1.184 47 C CA -3.065 56.039 59.018 0.144 0.000 1.476 47 C CB -2.666 25.115 27.740 0.069 0.000 1.743 47 C HN -0.481 7.776 8.230 0.080 0.021 0.612 48 A N 0.526 123.412 122.820 0.110 0.000 3.163 48 A HA 0.278 4.584 4.320 -0.025 0.000 0.283 48 A C 0.273 177.878 177.584 0.034 0.000 1.412 48 A CA -1.363 50.671 52.037 -0.006 0.000 1.053 48 A CB -0.306 18.628 19.000 -0.109 0.000 1.082 48 A HN -0.441 7.752 8.150 0.164 0.055 0.639 49 G N -0.915 107.976 108.800 0.151 0.000 2.093 49 G HA2 -0.353 3.770 3.960 0.272 0.000 0.257 49 G HA3 -0.353 3.820 3.960 0.262 -0.056 0.257 49 G C -0.995 174.014 174.900 0.182 0.000 1.004 49 G CA 0.570 45.800 45.100 0.218 0.000 0.949 49 G HN -0.058 8.244 8.290 0.169 0.089 0.400 50 K N 7.844 128.355 120.400 0.184 0.000 2.206 50 K HA 0.093 4.626 4.320 0.354 0.000 0.268 50 K C -0.841 175.912 176.600 0.256 0.000 1.111 50 K CA -1.087 55.351 56.287 0.252 0.000 0.955 50 K CB 0.012 32.621 32.500 0.183 0.000 1.406 50 K HN -0.454 7.908 8.250 0.186 0.000 0.427 51 I N 1.318 122.057 120.570 0.282 0.000 6.251 51 I HA -0.211 4.001 4.170 0.070 0.000 0.126 51 I C -0.027 176.131 176.117 0.067 0.000 1.823 51 I CA -0.592 60.778 61.300 0.117 0.000 2.038 51 I CB -3.105 34.939 38.000 0.074 0.000 3.460 51 I HN 0.332 8.881 8.210 0.443 -0.073 0.169 52 T N 2.043 116.630 114.554 0.056 0.000 2.721 52 T HA -0.464 3.911 4.350 -0.017 -0.035 0.268 52 T C 1.031 175.667 174.700 -0.107 0.000 1.038 52 T CA 3.435 65.498 62.100 -0.063 0.000 1.145 52 T CB 0.106 68.851 68.868 -0.205 0.000 0.858 52 T HN 0.270 8.676 8.240 0.104 -0.104 0.459 53 A N -2.253 120.523 122.820 -0.073 0.000 2.693 53 A HA -0.323 3.957 4.320 -0.067 0.000 0.313 53 A C 0.150 177.672 177.584 -0.103 0.000 1.522 53 A CA 1.580 53.574 52.037 -0.071 0.000 0.965 53 A CB -1.149 17.827 19.000 -0.040 0.000 0.939 53 A HN 0.304 8.405 8.150 -0.044 0.022 0.484 54 G N -4.008 104.689 108.800 -0.171 0.000 2.861 54 G HA2 -0.034 3.785 3.960 -0.128 0.000 0.160 54 G HA3 -0.034 3.884 3.960 -0.191 -0.072 0.160 54 G C -1.508 173.252 174.900 -0.233 0.000 1.570 54 G CA -0.278 44.713 45.100 -0.183 0.000 0.925 54 G HN -0.163 7.949 8.290 -0.219 0.047 0.754 55 S N 3.789 119.261 115.700 -0.380 0.000 2.885 55 S HA -0.303 4.057 4.470 -0.183 0.000 0.334 55 S C 0.052 174.529 174.600 -0.206 0.000 1.224 55 S CA 1.046 59.055 58.200 -0.319 0.000 1.080 55 S CB 0.022 62.890 63.200 -0.553 0.000 0.801 55 S HN 0.000 8.005 8.310 -0.510 0.000 0.510 56 V N 0.528 120.377 119.914 -0.109 0.000 2.353 56 V HA 0.252 4.336 4.120 -0.061 0.000 0.264 56 V C 0.272 176.371 176.094 0.007 0.000 1.049 56 V CA -1.930 60.336 62.300 -0.057 0.000 0.896 56 V CB 0.202 31.990 31.823 -0.058 0.000 1.025 56 V HN -0.260 7.868 8.190 -0.104 0.000 0.475 57 D N 9.202 129.627 120.400 0.042 0.000 2.088 57 D HA -0.392 4.305 4.640 0.138 0.026 0.191 57 D C 1.354 177.746 176.300 0.153 0.000 0.992 57 D CA 3.564 57.631 54.000 0.111 0.000 0.831 57 D CB 0.700 41.565 40.800 0.109 0.000 0.973 57 D HN -0.100 8.442 8.370 0.018 -0.161 0.447 58 Q N -2.976 116.893 119.800 0.115 0.000 4.217 58 Q HA -0.412 3.984 4.340 0.094 0.000 0.234 58 Q C 0.311 176.396 176.000 0.141 0.000 2.604 58 Q CA 2.450 58.336 55.803 0.137 0.000 0.312 58 Q CB -1.457 27.410 28.738 0.216 0.000 0.198 58 Q HN 0.530 8.849 8.270 0.082 0.000 0.546 59 S N 0.568 116.363 115.700 0.158 0.000 2.994 59 S HA 0.096 4.626 4.470 0.099 0.000 0.247 59 S C -0.008 174.671 174.600 0.131 0.000 1.323 59 S CA -0.804 57.464 58.200 0.113 0.000 1.246 59 S CB -0.544 62.689 63.200 0.055 0.000 0.994 59 S HN -0.183 8.142 8.310 0.200 0.105 0.484 60 D N -1.149 119.321 120.400 0.117 0.000 2.078 60 D HA -0.310 4.599 4.640 0.146 -0.181 0.193 60 D C 0.127 176.498 176.300 0.119 0.000 0.990 60 D CA 1.516 55.589 54.000 0.121 0.000 0.827 60 D CB 0.350 41.202 40.800 0.087 0.000 0.975 60 D HN -0.295 7.968 8.370 0.102 0.168 0.451 61 Q N -1.899 117.942 119.800 0.068 0.000 1.412 61 Q HA -0.375 3.963 4.340 -0.002 0.000 0.414 61 Q C -0.044 175.928 176.000 -0.047 0.000 0.967 61 Q CA 1.030 56.839 55.803 0.010 0.000 0.618 61 Q CB -0.582 28.166 28.738 0.017 0.000 4.702 61 Q HN -0.038 8.270 8.270 0.064 0.000 0.613 62 S N -0.296 115.292 115.700 -0.187 0.000 2.368 62 S HA -0.177 4.207 4.470 -0.144 0.000 0.225 62 S C -0.121 174.353 174.600 -0.211 0.000 1.030 62 S CA 1.067 59.113 58.200 -0.257 0.000 0.999 62 S CB -0.151 62.792 63.200 -0.428 0.000 0.844 62 S HN 0.026 8.195 8.310 -0.235 0.000 0.459 63 F N 0.031 119.995 119.950 0.024 0.000 2.595 63 F HA -0.098 4.446 4.527 0.028 0.000 0.359 63 F C -0.397 175.424 175.800 0.036 0.000 1.147 63 F CA 0.414 58.432 58.000 0.030 0.000 1.341 63 F CB 0.618 39.636 39.000 0.031 0.000 1.104 63 F HN -0.351 7.627 8.300 -0.537 0.000 0.603 64 L N 1.171 122.542 121.223 0.248 0.000 2.453 64 L HA -0.080 4.335 4.340 0.126 0.000 0.261 64 L C -0.562 176.400 176.870 0.154 0.000 1.179 64 L CA 0.630 55.563 54.840 0.156 0.000 0.813 64 L CB 0.543 42.676 42.059 0.124 0.000 1.110 64 L HN 0.021 8.421 8.230 0.284 0.000 0.466 65 D N -2.173 118.305 120.400 0.130 0.000 2.203 65 D HA 0.135 5.010 4.640 0.135 -0.154 0.086 65 D C -1.023 175.351 176.300 0.124 0.000 1.493 65 D CA 0.775 54.853 54.000 0.130 0.000 1.159 65 D CB 2.433 43.309 40.800 0.127 0.000 2.735 65 D HN 0.014 8.455 8.370 0.118 0.000 0.214 66 D N -2.536 117.924 120.400 0.100 0.000 2.602 66 D HA 0.347 5.251 4.640 0.100 -0.204 0.265 66 D C -0.228 176.113 176.300 0.068 0.000 1.454 66 D CA -0.446 53.603 54.000 0.081 0.000 0.795 66 D CB 2.440 43.266 40.800 0.044 0.000 1.140 66 D HN -0.151 8.275 8.370 0.095 0.000 0.486 67 D N -2.322 118.123 120.400 0.075 0.000 2.734 67 D HA -0.365 4.312 4.640 0.062 0.000 0.194 67 D C -0.554 175.772 176.300 0.043 0.000 1.459 67 D CA 3.300 57.335 54.000 0.058 0.000 1.925 67 D CB -0.536 40.294 40.800 0.050 0.000 1.370 67 D HN 0.432 8.854 8.370 0.086 0.000 0.511 68 Q N -5.174 114.649 119.800 0.038 0.000 2.093 68 Q HA 0.059 4.421 4.340 0.037 0.000 0.188 68 Q C -1.158 174.860 176.000 0.030 0.000 0.697 68 Q CA 1.650 57.472 55.803 0.031 0.000 0.827 68 Q CB 2.131 30.880 28.738 0.018 0.000 1.250 68 Q HN -0.070 8.113 8.270 0.037 0.109 0.413 69 I N -2.234 118.348 120.570 0.020 0.000 2.481 69 I HA 0.023 4.206 4.170 0.020 0.000 0.309 69 I C -2.402 173.706 176.117 -0.014 0.000 1.239 69 I CA 1.096 62.401 61.300 0.009 0.000 0.665 69 I CB 1.094 39.098 38.000 0.006 0.000 2.994 69 I HN -0.700 7.520 8.210 0.016 0.000 0.831 70 E N -0.548 119.643 120.200 -0.015 0.000 2.428 70 E HA 0.023 4.338 4.350 -0.057 0.000 0.311 70 E C -2.317 174.269 176.600 -0.024 0.000 1.077 70 E CA 0.997 57.375 56.400 -0.036 0.000 0.657 70 E CB 0.989 30.666 29.700 -0.039 0.000 1.268 70 E HN -0.818 7.543 8.360 0.002 0.000 0.407 71 A N 2.350 125.167 122.820 -0.004 0.000 2.730 71 A HA 0.158 4.483 4.320 0.008 0.000 0.280 71 A C -0.421 177.226 177.584 0.104 0.000 1.307 71 A CA 0.000 52.058 52.037 0.034 0.000 0.933 71 A CB 0.632 19.655 19.000 0.039 0.000 1.431 71 A HN -0.033 8.427 8.150 -0.009 -0.315 0.601 72 G N 1.769 110.626 108.800 0.096 0.000 2.499 72 G HA2 -0.392 3.814 3.960 0.156 0.000 0.221 72 G HA3 -0.392 3.728 3.960 0.157 -0.065 0.221 72 G C 0.513 175.554 174.900 0.236 0.000 1.109 72 G CA 1.485 46.682 45.100 0.160 0.000 0.749 72 G HN 0.524 8.911 8.290 0.044 -0.070 0.568 73 Y N 0.104 120.434 120.300 0.051 0.000 2.133 73 Y HA -0.319 4.386 4.550 0.040 -0.130 0.279 73 Y C 0.815 176.747 175.900 0.052 0.000 1.209 73 Y CA 1.337 59.463 58.100 0.043 0.000 1.152 73 Y CB -0.031 38.445 38.460 0.026 0.000 0.961 73 Y HN -0.433 7.996 8.280 0.347 0.059 0.512 74 V N -5.245 114.780 119.914 0.184 0.000 3.369 74 V HA 0.019 4.177 4.120 0.063 0.000 0.309 74 V C -0.253 175.906 176.094 0.109 0.000 1.069 74 V CA -2.968 59.398 62.300 0.110 0.000 1.042 74 V CB 0.429 32.322 31.823 0.118 0.000 1.192 74 V HN -0.662 7.647 8.190 0.219 0.013 0.447 75 L N -0.324 120.955 121.223 0.094 0.000 2.617 75 L HA 0.070 4.676 4.340 0.090 -0.212 0.282 75 L C 0.848 177.788 176.870 0.116 0.000 1.174 75 L CA 0.778 55.675 54.840 0.095 0.000 1.016 75 L CB -1.941 40.167 42.059 0.083 0.000 1.337 75 L HN 0.259 8.540 8.230 0.084 0.000 0.460 76 T N 2.928 117.576 114.554 0.157 0.000 3.188 76 T HA 0.161 4.751 4.350 0.186 -0.129 0.250 76 T C 0.178 174.964 174.700 0.143 0.000 1.077 76 T CA 0.912 63.152 62.100 0.234 0.000 0.967 76 T CB -0.500 68.615 68.868 0.411 0.000 1.006 76 T HN -0.163 8.178 8.240 0.169 0.000 0.552 77 C N -0.450 118.837 119.300 -0.021 0.000 2.503 77 C HA 0.054 4.256 4.460 -0.431 0.000 0.285 77 C C 0.132 174.927 174.990 -0.326 0.000 1.473 77 C CA -0.364 58.519 59.018 -0.226 0.000 1.708 77 C CB -1.994 25.698 27.740 -0.080 0.000 1.638 77 C HN -0.077 8.085 8.230 0.026 0.084 0.585 78 V N 1.406 121.241 119.914 -0.133 0.000 2.570 78 V HA 0.213 4.147 4.120 -0.310 0.000 0.271 78 V C -1.309 174.784 176.094 -0.002 0.000 1.005 78 V CA -0.906 61.312 62.300 -0.135 0.000 1.111 78 V CB 0.568 32.357 31.823 -0.057 0.000 1.259 78 V HN -0.732 7.443 8.190 -0.011 0.009 0.571 79 A N 5.354 128.204 122.820 0.050 0.000 2.388 79 A HA 0.102 4.595 4.320 0.141 -0.088 0.280 79 A C -2.227 175.477 177.584 0.200 0.000 1.377 79 A CA -0.465 51.660 52.037 0.147 0.000 0.863 79 A CB 1.644 20.769 19.000 0.208 0.000 1.416 79 A HN -0.258 7.893 8.150 0.002 0.000 0.517 80 Y N -2.711 117.605 120.300 0.026 0.000 2.898 80 Y HA 0.473 5.230 4.550 0.013 -0.199 0.123 80 Y C -2.443 173.463 175.900 0.010 0.000 0.900 80 Y CA -0.744 57.365 58.100 0.016 0.000 1.879 80 Y CB -0.044 38.428 38.460 0.020 0.000 1.237 80 Y HN -0.387 7.963 8.280 0.198 0.048 0.256 81 P HA 0.085 4.268 4.420 -0.396 0.000 0.271 81 P C -1.639 175.581 177.300 -0.134 0.000 1.216 81 P CA 0.446 63.349 63.100 -0.328 0.000 0.776 81 P CB 0.672 32.183 31.700 -0.316 0.000 0.881 82 T N -1.883 112.601 114.554 -0.116 0.000 3.141 82 T HA 0.133 4.528 4.350 -0.095 -0.102 0.377 82 T C -0.802 173.835 174.700 -0.104 0.000 1.258 82 T CA -1.319 60.728 62.100 -0.088 0.000 1.263 82 T CB 0.031 68.878 68.868 -0.035 0.000 1.066 82 T HN -0.032 8.127 8.240 -0.135 0.000 0.546 83 S N 5.157 120.793 115.700 -0.106 0.000 4.120 83 S HA -0.111 4.303 4.470 -0.094 0.000 0.215 83 S C -1.136 173.407 174.600 -0.095 0.000 1.347 83 S CA 0.375 58.518 58.200 -0.095 0.000 0.889 83 S CB -0.872 62.278 63.200 -0.084 0.000 1.585 83 S HN 0.603 8.849 8.310 -0.108 0.000 0.447 84 D N -0.505 119.837 120.400 -0.097 0.000 10.684 84 D HA -0.408 4.325 4.640 -0.082 -0.142 0.325 84 D C -1.328 174.909 176.300 -0.104 0.000 3.125 84 D CA 1.296 55.244 54.000 -0.086 0.000 2.753 84 D CB -0.629 40.129 40.800 -0.070 0.000 1.213 84 D HN -0.341 7.928 8.370 -0.102 0.040 0.939 85 c N -0.408 118.146 118.600 -0.076 0.000 2.417 85 c HA 0.244 4.761 4.570 -0.242 -0.093 0.324 85 c C -0.958 173.101 174.090 -0.051 0.000 1.240 85 c CA -2.243 54.024 56.329 -0.105 0.000 1.632 85 c CB 2.817 45.355 42.510 0.047 0.000 2.241 85 c HN 0.191 8.393 8.230 -0.046 0.000 0.499 86 T N 3.370 117.873 114.554 -0.085 0.000 3.198 86 T HA 0.585 5.202 4.350 0.025 -0.252 0.352 86 T C -1.455 173.265 174.700 0.034 0.000 1.197 86 T CA -1.128 60.967 62.100 -0.008 0.000 1.427 86 T CB 0.577 69.431 68.868 -0.023 0.000 0.983 86 T HN 0.403 8.526 8.240 -0.195 0.000 0.560 87 I N 5.370 126.008 120.570 0.114 0.000 2.354 87 I HA 0.110 4.371 4.170 0.153 0.000 0.286 87 I C -1.917 174.307 176.117 0.178 0.000 1.007 87 I CA -2.264 59.145 61.300 0.182 0.000 1.167 87 I CB 0.842 39.034 38.000 0.321 0.000 1.320 87 I HN -0.269 8.021 8.210 0.132 0.000 0.458 88 E N 9.699 129.994 120.200 0.159 0.000 2.179 88 E HA 0.328 4.764 4.350 0.143 0.000 0.275 88 E C -0.648 176.047 176.600 0.159 0.000 0.945 88 E CA -0.953 55.536 56.400 0.148 0.000 0.792 88 E CB 1.401 31.175 29.700 0.123 0.000 1.125 88 E HN -0.325 8.126 8.360 0.152 0.000 0.397 89 T N -0.446 114.193 114.554 0.143 0.000 3.996 89 T HA -0.466 3.919 4.350 0.058 0.000 0.348 89 T C -0.007 174.696 174.700 0.004 0.000 0.757 89 T CA 1.464 63.617 62.100 0.090 0.000 1.898 89 T CB -2.015 66.962 68.868 0.180 0.000 1.861 89 T HN 0.724 9.048 8.240 0.140 0.000 0.821 90 H N -2.244 116.873 119.070 0.078 0.000 2.472 90 H HA -0.512 4.164 4.556 0.075 -0.076 0.296 90 H C -1.230 174.109 175.328 0.019 0.000 1.120 90 H CA 2.510 58.595 56.048 0.062 0.000 1.250 90 H CB -0.128 29.677 29.762 0.073 0.000 1.366 90 H HN -0.429 7.990 8.280 0.249 0.010 0.524 91 K N -3.210 116.669 120.400 -0.868 0.000 2.323 91 K HA 0.007 4.131 4.320 -0.326 0.000 0.360 91 K C -1.443 174.902 176.600 -0.426 0.000 1.549 91 K CA -0.094 55.840 56.287 -0.588 0.000 1.091 91 K CB -0.729 31.459 32.500 -0.520 0.000 1.414 91 K HN -0.646 7.085 8.250 -0.793 0.044 0.485 92 E N 4.901 124.973 120.200 -0.213 0.000 2.511 92 E HA -0.140 4.160 4.350 -0.082 0.000 0.196 92 E C -0.109 176.451 176.600 -0.066 0.000 1.066 92 E CA 0.571 56.920 56.400 -0.084 0.000 0.871 92 E CB 0.186 29.910 29.700 0.041 0.000 0.863 92 E HN 0.357 8.602 8.360 -0.193 0.000 0.520 93 E N -3.709 116.432 120.200 -0.098 0.000 3.070 93 E HA -0.276 4.036 4.350 -0.064 0.000 0.285 93 E C -1.077 175.498 176.600 -0.042 0.000 0.972 93 E CA 1.114 57.478 56.400 -0.059 0.000 0.915 93 E CB -0.366 29.315 29.700 -0.032 0.000 1.466 93 E HN 0.214 8.396 8.360 -0.146 0.090 0.432 94 D N -2.183 118.184 120.400 -0.054 0.000 2.017 94 D HA -0.011 4.612 4.640 -0.028 0.000 0.336 94 D C -0.249 176.002 176.300 -0.082 0.000 1.104 94 D CA 0.478 54.457 54.000 -0.035 0.000 0.965 94 D CB 1.012 41.824 40.800 0.019 0.000 1.864 94 D HN -0.335 7.951 8.370 -0.082 0.035 0.538 95 L N -0.718 120.405 121.223 -0.167 0.000 3.371 95 L HA -0.313 3.730 4.340 -0.496 0.000 0.501 95 L C -0.816 175.859 176.870 -0.325 0.000 1.313 95 L CA 0.021 54.666 54.840 -0.324 0.000 0.898 95 L CB -1.061 40.871 42.059 -0.211 0.000 1.769 95 L HN -0.357 7.784 8.230 -0.149 0.000 0.816 96 Y N 0.000 120.289 120.300 -0.019 0.000 2.660 96 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 96 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 96 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 96 Y HN 0.000 8.137 8.280 -0.238 0.000 0.758