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 2adn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQRITVTVD SDSYQLLKAY DVNISGLVST TMQNEARRLR AERWKVENQE DATA SEQUENCE GMVEVARFIE MNGSFADENK DW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.479 4.480 -0.002 0.000 0.000 1 M C 0.000 176.298 176.300 -0.003 0.000 0.000 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 2 K N -0.191 120.207 120.400 -0.004 0.000 2.482 2 K HA 0.262 4.580 4.320 -0.003 0.000 0.257 2 K C -2.023 174.574 176.600 -0.005 0.000 0.969 2 K CA -0.519 55.766 56.287 -0.004 0.000 0.842 2 K CB 2.476 34.974 32.500 -0.004 0.000 1.359 2 K HN 0.097 8.345 8.250 -0.004 0.000 0.441 3 Q N 1.033 120.830 119.800 -0.006 0.000 2.309 3 Q HA 0.149 4.484 4.340 -0.008 0.000 0.270 3 Q C -0.675 175.318 176.000 -0.010 0.000 1.023 3 Q CA -0.026 55.773 55.803 -0.008 0.000 0.758 3 Q CB 1.214 29.948 28.738 -0.008 0.000 1.247 3 Q HN 0.443 8.709 8.270 -0.005 0.000 0.455 4 R N 7.186 127.679 120.500 -0.012 0.000 2.308 4 R HA 0.078 4.409 4.340 -0.015 0.000 0.325 4 R C -0.459 175.828 176.300 -0.021 0.000 1.161 4 R CA -0.240 55.850 56.100 -0.016 0.000 1.022 4 R CB 0.142 30.431 30.300 -0.017 0.000 1.091 4 R HN 0.416 8.679 8.270 -0.012 0.000 0.497 5 I N 6.508 127.065 120.570 -0.022 0.000 2.307 5 I HA 0.154 4.308 4.170 -0.026 0.000 0.289 5 I C -1.197 174.896 176.117 -0.040 0.000 1.021 5 I CA -0.134 61.151 61.300 -0.026 0.000 1.224 5 I CB 0.616 38.604 38.000 -0.020 0.000 1.376 5 I HN 0.034 8.232 8.210 -0.019 0.000 0.470 6 T N 7.864 122.388 114.554 -0.050 0.000 2.840 6 T HA 0.253 4.549 4.350 -0.089 0.000 0.287 6 T C -0.834 173.813 174.700 -0.088 0.000 0.991 6 T CA -0.801 61.253 62.100 -0.076 0.000 0.964 6 T CB 1.189 70.013 68.868 -0.072 0.000 0.954 6 T HN 0.188 8.402 8.240 -0.043 0.000 0.438 7 V N 7.436 127.275 119.914 -0.125 0.000 2.320 7 V HA 0.430 4.499 4.120 -0.085 0.000 0.265 7 V C -0.620 175.367 176.094 -0.177 0.000 1.048 7 V CA -1.496 60.729 62.300 -0.124 0.000 0.865 7 V CB 0.706 32.467 31.823 -0.102 0.000 1.043 7 V HN 0.325 8.423 8.190 -0.152 0.000 0.474 8 T N 7.926 122.407 114.554 -0.122 0.000 2.933 8 T HA -0.102 4.156 4.350 -0.154 0.000 0.263 8 T C 0.168 174.807 174.700 -0.101 0.000 0.925 8 T CA 0.547 62.577 62.100 -0.118 0.000 1.156 8 T CB -0.498 68.328 68.868 -0.070 0.000 0.916 8 T HN 0.241 8.427 8.240 -0.089 0.000 0.601 9 V N 6.952 126.776 119.914 -0.151 0.000 3.966 9 V HA -0.095 4.245 4.120 -0.017 -0.230 0.135 9 V C 1.229 177.337 176.094 0.023 0.000 1.181 9 V CA 0.430 62.705 62.300 -0.041 0.000 1.361 9 V CB 0.800 32.642 31.823 0.032 0.000 1.132 9 V HN -0.269 7.758 8.190 -0.271 0.000 0.390 10 D N -3.155 117.306 120.400 0.101 0.000 2.332 10 D HA -0.306 4.475 4.640 0.092 -0.086 0.166 10 D C 0.014 176.342 176.300 0.047 0.000 1.574 10 D CA 2.405 56.448 54.000 0.071 0.000 1.598 10 D CB -0.799 40.022 40.800 0.035 0.000 1.354 10 D HN 0.152 8.734 8.370 0.215 -0.082 0.481 11 S N -0.421 115.302 115.700 0.039 0.000 2.599 11 S HA 0.027 4.511 4.470 0.023 0.000 0.236 11 S C -0.091 174.529 174.600 0.034 0.000 1.077 11 S CA 0.639 58.855 58.200 0.027 0.000 0.906 11 S CB 1.489 64.698 63.200 0.015 0.000 0.804 11 S HN -0.075 8.080 8.310 0.037 0.177 0.497 12 D N 1.514 121.942 120.400 0.048 0.000 2.398 12 D HA 0.092 4.755 4.640 0.038 0.000 0.247 12 D C 0.572 176.918 176.300 0.075 0.000 1.227 12 D CA -0.068 53.965 54.000 0.056 0.000 0.980 12 D CB 0.808 41.641 40.800 0.055 0.000 1.106 12 D HN -0.346 7.956 8.370 0.048 0.097 0.493 13 S N -0.649 115.088 115.700 0.062 0.000 2.474 13 S HA -0.204 4.272 4.470 0.010 0.000 0.235 13 S C 1.533 176.152 174.600 0.032 0.000 0.997 13 S CA 2.285 60.506 58.200 0.034 0.000 0.949 13 S CB -0.199 63.016 63.200 0.024 0.000 0.766 13 S HN 0.282 8.625 8.310 0.054 0.000 0.517 14 Y N 2.445 122.726 120.300 -0.031 0.000 2.062 14 Y HA -0.507 4.026 4.550 -0.028 0.000 0.276 14 Y C 0.970 176.834 175.900 -0.060 0.000 1.189 14 Y CA 3.372 61.451 58.100 -0.035 0.000 1.130 14 Y CB -0.479 37.965 38.460 -0.027 0.000 0.959 14 Y HN -0.111 8.253 8.280 0.213 0.044 0.499 15 Q N -2.915 116.745 119.800 -0.233 0.000 2.112 15 Q HA -0.468 3.461 4.340 -0.685 0.000 0.206 15 Q C 2.552 178.285 176.000 -0.445 0.000 0.987 15 Q CA 2.990 58.564 55.803 -0.381 0.000 0.858 15 Q CB -0.626 28.077 28.738 -0.058 0.000 0.905 15 Q HN -0.211 8.194 8.270 0.223 -0.001 0.420 16 L N -1.146 119.877 121.223 -0.334 0.000 1.989 16 L HA -0.375 3.625 4.340 -0.566 0.000 0.211 16 L C 2.454 179.028 176.870 -0.494 0.000 1.071 16 L CA 3.014 57.604 54.840 -0.417 0.000 0.749 16 L CB -0.399 41.545 42.059 -0.192 0.000 0.890 16 L HN -0.089 7.902 8.230 -0.211 0.113 0.431 17 L N -2.968 118.063 121.223 -0.319 0.000 2.017 17 L HA -0.310 3.973 4.340 -0.096 0.000 0.208 17 L C 2.606 179.319 176.870 -0.262 0.000 1.073 17 L CA 3.077 57.789 54.840 -0.213 0.000 0.745 17 L CB -0.817 41.154 42.059 -0.147 0.000 0.894 17 L HN -0.659 7.402 8.230 -0.282 0.000 0.432 18 K N -1.691 118.443 120.400 -0.444 0.000 2.217 18 K HA -0.264 4.067 4.320 -0.217 -0.141 0.202 18 K C 2.059 178.492 176.600 -0.277 0.000 1.051 18 K CA 2.542 58.609 56.287 -0.366 0.000 0.952 18 K CB -0.799 31.360 32.500 -0.568 0.000 0.736 18 K HN -0.220 7.647 8.250 -0.640 0.000 0.453 19 A N -2.267 120.304 122.820 -0.414 0.000 2.121 19 A HA -0.136 4.045 4.320 -0.231 0.000 0.218 19 A C 0.048 177.484 177.584 -0.247 0.000 1.154 19 A CA 1.913 53.699 52.037 -0.418 0.000 0.679 19 A CB -0.064 18.530 19.000 -0.676 0.000 0.795 19 A HN 0.515 8.122 8.150 -0.518 0.232 0.458 20 Y N -6.526 113.744 120.300 -0.049 0.000 2.672 20 Y HA 0.242 5.101 4.550 0.006 -0.305 0.252 20 Y C -0.977 174.912 175.900 -0.019 0.000 1.132 20 Y CA -2.522 55.569 58.100 -0.015 0.000 1.228 20 Y CB 1.237 39.695 38.460 -0.004 0.000 1.310 20 Y HN -0.655 7.290 8.280 -0.248 0.187 0.549 21 D N -1.475 118.961 120.400 0.061 0.000 3.706 21 D HA -0.049 4.617 4.640 0.043 0.000 0.189 21 D C -1.256 175.033 176.300 -0.019 0.000 1.335 21 D CA 0.756 54.775 54.000 0.032 0.000 1.472 21 D CB 0.775 41.602 40.800 0.045 0.000 1.083 21 D HN -0.808 7.401 8.370 -0.018 0.151 0.828 22 V N 1.740 121.634 119.914 -0.032 0.000 2.107 22 V HA -0.196 3.864 4.120 -0.099 0.000 0.229 22 V C -1.854 174.244 176.094 0.006 0.000 1.545 22 V CA 1.384 63.659 62.300 -0.041 0.000 1.546 22 V CB -1.265 30.545 31.823 -0.021 0.000 1.542 22 V HN -0.032 8.149 8.190 -0.016 0.000 0.492 23 N N 6.945 125.648 118.700 0.005 0.000 2.673 23 N HA 0.095 4.855 4.740 0.033 0.000 0.265 23 N C -0.796 174.730 175.510 0.028 0.000 1.709 23 N CA 0.503 53.566 53.050 0.023 0.000 0.792 23 N CB 1.004 39.502 38.487 0.018 0.000 1.286 23 N HN 0.436 8.749 8.380 -0.017 0.057 0.506 24 I N -1.505 119.095 120.570 0.050 0.000 4.530 24 I HA 0.300 4.497 4.170 0.045 0.000 0.318 24 I C 1.258 177.428 176.117 0.089 0.000 1.257 24 I CA 0.983 62.323 61.300 0.067 0.000 1.301 24 I CB 0.631 38.677 38.000 0.077 0.000 1.297 24 I HN -0.104 8.148 8.210 0.069 0.000 0.451 25 S N 3.803 119.568 115.700 0.109 0.000 2.381 25 S HA -0.378 4.144 4.470 0.087 0.000 0.230 25 S C 2.368 176.997 174.600 0.048 0.000 1.052 25 S CA 4.044 62.292 58.200 0.081 0.000 1.068 25 S CB -0.718 62.523 63.200 0.067 0.000 0.918 25 S HN 0.049 8.435 8.310 0.126 0.000 0.448 26 G N 0.161 108.985 108.800 0.041 0.000 2.408 26 G HA2 -0.193 3.780 3.960 0.023 0.000 0.217 26 G HA3 -0.193 3.782 3.960 0.025 0.000 0.217 26 G C 1.274 176.190 174.900 0.028 0.000 1.150 26 G CA 1.467 46.584 45.100 0.028 0.000 0.776 26 G HN 0.575 8.895 8.290 0.045 -0.003 0.542 27 L N 1.613 122.856 121.223 0.034 0.000 2.043 27 L HA -0.299 4.056 4.340 0.025 0.000 0.212 27 L C 1.259 178.149 176.870 0.032 0.000 1.075 27 L CA 1.944 56.803 54.840 0.032 0.000 0.752 27 L CB 0.056 42.136 42.059 0.036 0.000 0.891 27 L HN -0.613 7.543 8.230 0.040 0.097 0.432 28 V N -0.414 119.524 119.914 0.041 0.000 2.231 28 V HA -0.576 3.567 4.120 0.038 0.000 0.250 28 V C 1.586 177.693 176.094 0.021 0.000 1.058 28 V CA 5.178 67.499 62.300 0.035 0.000 1.022 28 V CB -0.372 31.471 31.823 0.034 0.000 0.640 28 V HN 0.880 8.889 8.190 0.051 0.212 0.445 29 S N -3.282 112.428 115.700 0.018 0.000 2.474 29 S HA -0.213 4.262 4.470 0.009 0.000 0.235 29 S C 1.878 176.485 174.600 0.011 0.000 0.997 29 S CA 3.624 61.831 58.200 0.011 0.000 0.949 29 S CB -0.914 62.292 63.200 0.009 0.000 0.766 29 S HN -0.027 8.295 8.310 0.020 0.000 0.517 30 T N 5.299 119.862 114.554 0.015 0.000 2.852 30 T HA -0.112 4.244 4.350 0.010 0.000 0.256 30 T C 1.688 176.395 174.700 0.013 0.000 1.038 30 T CA 5.069 67.177 62.100 0.013 0.000 1.141 30 T CB -0.044 68.832 68.868 0.014 0.000 0.869 30 T HN -0.741 7.313 8.240 0.018 0.197 0.439 31 T N 3.264 117.828 114.554 0.016 0.000 2.897 31 T HA -0.276 4.083 4.350 0.015 0.000 0.271 31 T C 1.681 176.388 174.700 0.012 0.000 1.084 31 T CA 3.585 65.695 62.100 0.015 0.000 1.123 31 T CB -0.234 68.646 68.868 0.020 0.000 0.865 31 T HN 0.674 8.808 8.240 0.019 0.118 0.496 32 M N -0.769 118.837 119.600 0.010 0.000 2.193 32 M HA -0.029 4.454 4.480 0.005 0.000 0.265 32 M C 1.959 178.261 176.300 0.005 0.000 1.071 32 M CA 1.683 56.987 55.300 0.006 0.000 1.140 32 M CB -1.852 30.751 32.600 0.004 0.000 1.369 32 M HN -0.645 7.500 8.290 0.011 0.151 0.423 33 Q N 0.310 120.114 119.800 0.006 0.000 2.152 33 Q HA -0.414 3.928 4.340 0.003 0.000 0.206 33 Q C 2.460 178.463 176.000 0.005 0.000 0.985 33 Q CA 3.761 59.567 55.803 0.005 0.000 0.863 33 Q CB -0.539 28.202 28.738 0.006 0.000 0.904 33 Q HN -0.311 7.878 8.270 0.007 0.085 0.422 34 N N -0.807 117.897 118.700 0.007 0.000 2.135 34 N HA -0.248 4.496 4.740 0.007 0.000 0.186 34 N C 2.097 177.611 175.510 0.007 0.000 1.027 34 N CA 3.252 56.306 53.050 0.008 0.000 0.849 34 N CB 0.030 38.523 38.487 0.009 0.000 1.002 34 N HN -0.436 7.933 8.380 0.008 0.015 0.425 35 E N -0.609 119.595 120.200 0.006 0.000 2.418 35 E HA -0.184 4.169 4.350 0.004 0.000 0.197 35 E C 1.182 177.782 176.600 -0.000 0.000 1.026 35 E CA 1.897 58.299 56.400 0.003 0.000 0.862 35 E CB -0.039 29.663 29.700 0.003 0.000 0.799 35 E HN -0.524 7.779 8.360 0.007 0.061 0.518 36 A N -0.026 122.794 122.820 0.001 0.000 1.871 36 A HA -0.009 4.309 4.320 -0.004 0.000 0.211 36 A C 1.823 179.407 177.584 -0.001 0.000 1.207 36 A CA 1.884 53.920 52.037 -0.001 0.000 0.620 36 A CB 0.156 19.156 19.000 -0.000 0.000 0.860 36 A HN 0.562 8.529 8.150 0.003 0.185 0.450 37 R N -1.110 119.392 120.500 0.002 0.000 2.097 37 R HA -0.264 4.078 4.340 0.003 0.000 0.236 37 R C 2.507 178.810 176.300 0.005 0.000 1.135 37 R CA 2.375 58.478 56.100 0.004 0.000 0.934 37 R CB -0.432 29.872 30.300 0.006 0.000 0.846 37 R HN 0.259 8.402 8.270 0.003 0.129 0.431 38 R N -4.279 116.225 120.500 0.006 0.000 2.241 38 R HA -0.239 4.109 4.340 0.013 0.000 0.224 38 R C -0.022 176.279 176.300 0.002 0.000 1.101 38 R CA 1.026 57.132 56.100 0.009 0.000 0.995 38 R CB 0.079 30.386 30.300 0.012 0.000 0.870 38 R HN -0.545 7.729 8.270 0.007 0.000 0.463 39 L N -1.608 119.612 121.223 -0.004 0.000 2.462 39 L HA -0.075 4.252 4.340 -0.021 0.000 0.272 39 L C -0.515 176.346 176.870 -0.015 0.000 1.166 39 L CA 1.005 55.836 54.840 -0.014 0.000 0.880 39 L CB 0.078 42.128 42.059 -0.014 0.000 1.142 39 L HN -0.781 7.250 8.230 -0.002 0.198 0.473 40 R N 3.244 123.728 120.500 -0.026 0.000 2.410 40 R HA -0.062 4.266 4.340 -0.020 0.000 0.288 40 R C -0.633 175.639 176.300 -0.046 0.000 1.023 40 R CA -0.041 56.044 56.100 -0.025 0.000 1.161 40 R CB 0.018 30.312 30.300 -0.010 0.000 1.390 40 R HN 0.269 8.517 8.270 -0.037 0.000 0.703 41 A N -0.280 122.506 122.820 -0.058 0.000 1.260 41 A HA -0.416 3.859 4.320 -0.075 0.000 0.276 41 A C -0.588 176.914 177.584 -0.137 0.000 1.132 41 A CA 1.829 53.817 52.037 -0.081 0.000 1.094 41 A CB -1.692 17.268 19.000 -0.066 0.000 1.471 41 A HN 0.126 8.247 8.150 -0.049 0.000 0.723 42 E N 2.549 122.652 120.200 -0.163 0.000 2.290 42 E HA 0.011 4.123 4.350 -0.396 0.000 0.277 42 E C -0.889 175.534 176.600 -0.296 0.000 1.035 42 E CA 0.058 56.270 56.400 -0.313 0.000 0.873 42 E CB 0.420 29.935 29.700 -0.309 0.000 1.029 42 E HN -0.076 8.177 8.360 -0.113 0.039 0.419 43 R N 3.633 123.877 120.500 -0.428 0.000 2.508 43 R HA 0.235 4.517 4.340 -0.096 0.000 0.283 43 R C -1.154 174.975 176.300 -0.286 0.000 1.120 43 R CA -0.570 55.391 56.100 -0.232 0.000 0.958 43 R CB 0.942 31.169 30.300 -0.120 0.000 1.215 43 R HN 0.094 8.011 8.270 -0.589 0.000 0.427 44 W N 3.695 124.997 121.300 0.003 0.000 2.630 44 W HA 0.286 4.948 4.660 0.003 0.000 0.365 44 W C -0.288 176.234 176.519 0.004 0.000 1.270 44 W CA -0.836 56.512 57.345 0.003 0.000 1.291 44 W CB 0.882 30.344 29.460 0.003 0.000 1.440 44 W HN 0.275 8.608 8.180 0.255 0.000 0.652 45 K N -2.066 118.509 120.400 0.291 0.000 3.114 45 K HA -0.033 4.509 4.320 0.135 -0.141 0.265 45 K C 0.249 176.921 176.600 0.120 0.000 2.535 45 K CA -0.031 56.347 56.287 0.153 0.000 1.519 45 K CB 0.517 33.076 32.500 0.099 0.000 2.789 45 K HN 0.094 8.576 8.250 0.388 0.000 0.450 46 V N -1.698 118.284 119.914 0.114 0.000 0.588 46 V HA -0.427 3.741 4.120 0.080 0.000 0.092 46 V C 0.192 176.317 176.094 0.052 0.000 1.830 46 V CA 2.436 64.784 62.300 0.080 0.000 3.401 46 V CB -0.516 31.348 31.823 0.067 0.000 0.689 46 V HN -0.032 8.231 8.190 0.122 0.000 0.712 47 E N 0.885 121.111 120.200 0.044 0.000 2.428 47 E HA 0.240 4.609 4.350 0.033 0.000 0.307 47 E C -1.817 174.801 176.600 0.030 0.000 0.902 47 E CA -0.072 56.348 56.400 0.032 0.000 0.799 47 E CB 2.071 31.785 29.700 0.023 0.000 1.351 47 E HN 0.102 8.441 8.360 0.048 0.050 0.392 48 N N 3.452 122.170 118.700 0.031 0.000 2.346 48 N HA 0.178 4.933 4.740 0.025 0.000 0.289 48 N C -1.939 173.586 175.510 0.025 0.000 1.027 48 N CA -0.183 52.884 53.050 0.029 0.000 0.864 48 N CB 1.675 40.183 38.487 0.035 0.000 1.370 48 N HN 0.033 8.432 8.380 0.032 0.000 0.481 49 Q N -0.512 119.301 119.800 0.022 0.000 2.676 49 Q HA 0.037 4.390 4.340 0.023 0.000 0.223 49 Q C -1.932 174.080 176.000 0.020 0.000 0.807 49 Q CA 0.240 56.056 55.803 0.021 0.000 1.097 49 Q CB 0.877 29.628 28.738 0.021 0.000 1.602 49 Q HN 0.048 8.330 8.270 0.020 0.000 0.514 50 E N 4.928 125.141 120.200 0.022 0.000 2.367 50 E HA 0.256 4.619 4.350 0.022 0.000 0.292 50 E C -0.483 176.133 176.600 0.027 0.000 0.900 50 E CA -0.073 56.341 56.400 0.022 0.000 0.807 50 E CB 0.971 30.682 29.700 0.018 0.000 1.337 50 E HN 0.088 8.462 8.360 0.023 0.000 0.394 51 G N 3.549 112.369 108.800 0.034 0.000 2.284 51 G HA2 -0.433 3.560 3.960 0.055 0.000 0.230 51 G HA3 -0.433 3.651 3.960 0.040 -0.100 0.230 51 G C -0.005 174.927 174.900 0.053 0.000 1.021 51 G CA 0.073 45.200 45.100 0.046 0.000 0.619 51 G HN 0.373 8.682 8.290 0.032 0.000 0.510 52 M N -2.691 116.934 119.600 0.041 0.000 7.303 52 M HA -0.369 4.132 4.480 0.035 0.000 0.147 52 M C -0.336 175.991 176.300 0.045 0.000 0.481 52 M CA 2.696 58.021 55.300 0.042 0.000 1.308 52 M CB -0.890 31.738 32.600 0.047 0.000 0.437 52 M HN -0.257 7.956 8.290 0.034 0.098 0.259 53 V N -1.469 118.483 119.914 0.063 0.000 2.911 53 V HA 0.109 4.251 4.120 0.038 0.000 0.237 53 V C 0.416 176.533 176.094 0.038 0.000 1.156 53 V CA 2.204 64.538 62.300 0.057 0.000 1.180 53 V CB 1.391 33.267 31.823 0.087 0.000 0.932 53 V HN -0.015 8.195 8.190 0.083 0.030 0.483 54 E N -1.031 119.213 120.200 0.073 0.000 3.208 54 E HA 0.244 4.573 4.350 -0.035 0.000 0.217 54 E C -0.294 176.344 176.600 0.062 0.000 1.211 54 E CA 0.581 56.990 56.400 0.015 0.000 1.104 54 E CB 2.822 32.453 29.700 -0.114 0.000 2.792 54 E HN -0.458 7.981 8.360 0.132 0.000 0.552 55 V N -4.553 115.451 119.914 0.150 0.000 3.823 55 V HA 0.174 4.344 4.120 0.083 0.000 0.511 55 V C -1.130 175.056 176.094 0.154 0.000 1.722 55 V CA 0.362 62.735 62.300 0.122 0.000 2.032 55 V CB 0.335 32.211 31.823 0.089 0.000 1.128 55 V HN -0.100 8.257 8.190 0.279 0.000 0.581 56 A N 1.014 123.948 122.820 0.191 0.000 2.731 56 A HA 0.127 4.480 4.320 0.054 0.000 0.140 56 A C -1.839 175.777 177.584 0.053 0.000 1.416 56 A CA 0.823 52.918 52.037 0.096 0.000 2.054 56 A CB 1.472 20.508 19.000 0.061 0.000 2.031 56 A HN -0.167 8.124 8.150 0.234 0.000 0.920 57 R N -2.519 118.021 120.500 0.066 0.000 6.822 57 R HA -0.015 4.431 4.340 0.175 0.000 0.254 57 R C -2.181 174.016 176.300 -0.171 0.000 0.870 57 R CA 0.112 56.234 56.100 0.037 0.000 1.744 57 R CB -0.428 29.847 30.300 -0.043 0.000 1.170 57 R HN -0.459 7.907 8.270 0.160 0.000 0.829 58 F N 3.357 123.306 119.950 -0.002 0.000 1.981 58 F HA 0.270 4.794 4.527 -0.005 0.000 0.215 58 F C -0.180 175.617 175.800 -0.006 0.000 1.260 58 F CA -0.657 57.340 58.000 -0.005 0.000 1.284 58 F CB 0.879 39.875 39.000 -0.005 0.000 1.898 58 F HN 0.114 8.620 8.300 0.343 0.000 0.175 59 I N -1.561 119.148 120.570 0.233 0.000 9.073 59 I HA -0.255 3.966 4.170 0.085 0.000 0.126 59 I C -1.650 174.511 176.117 0.074 0.000 1.833 59 I CA 0.509 61.873 61.300 0.107 0.000 2.086 59 I CB 0.389 38.432 38.000 0.072 0.000 3.890 59 I HN -0.303 8.085 8.210 0.295 0.000 0.184 60 E N 1.522 121.744 120.200 0.036 0.000 2.263 60 E HA 0.217 4.578 4.350 0.017 0.000 0.268 60 E C -1.360 175.233 176.600 -0.011 0.000 0.884 60 E CA -0.488 55.919 56.400 0.013 0.000 0.766 60 E CB 1.169 30.872 29.700 0.005 0.000 1.196 60 E HN -0.020 8.357 8.360 0.028 0.000 0.416 61 M N 3.568 123.159 119.600 -0.016 0.000 2.243 61 M HA 0.208 4.666 4.480 -0.037 0.000 0.324 61 M C 0.268 176.544 176.300 -0.041 0.000 1.031 61 M CA -0.063 55.221 55.300 -0.027 0.000 0.949 61 M CB 1.773 34.367 32.600 -0.010 0.000 1.615 61 M HN 0.187 8.472 8.290 -0.009 0.000 0.430 62 N N 2.044 120.696 118.700 -0.080 0.000 2.395 62 N HA 0.012 4.696 4.740 -0.093 0.000 0.175 62 N C 0.548 176.063 175.510 0.009 0.000 1.029 62 N CA -0.007 52.972 53.050 -0.118 0.000 0.897 62 N CB 0.764 39.039 38.487 -0.353 0.000 0.991 62 N HN 0.555 8.878 8.380 -0.094 0.000 0.441 63 G N -0.704 108.132 108.800 0.059 0.000 1.812 63 G HA2 -0.065 3.941 3.960 0.076 0.000 0.053 63 G HA3 -0.065 4.026 3.960 0.218 0.000 0.053 63 G C -0.972 174.011 174.900 0.138 0.000 0.844 63 G CA -0.351 44.829 45.100 0.135 0.000 1.151 63 G HN -0.209 8.087 8.290 0.011 0.000 0.362 64 S N 2.095 117.937 115.700 0.238 0.000 2.381 64 S HA 0.217 4.703 4.470 0.025 0.000 0.193 64 S C -1.428 173.210 174.600 0.064 0.000 1.287 64 S CA 0.353 58.604 58.200 0.084 0.000 1.199 64 S CB 0.559 63.749 63.200 -0.016 0.000 1.214 64 S HN 0.129 8.661 8.310 0.370 0.000 0.444 65 F N 2.989 122.835 119.950 -0.173 0.000 2.444 65 F HA 0.246 4.723 4.527 -0.084 0.000 0.342 65 F C 0.007 175.673 175.800 -0.223 0.000 1.121 65 F CA -0.724 57.193 58.000 -0.139 0.000 0.997 65 F CB 1.561 40.507 39.000 -0.091 0.000 1.130 65 F HN -0.174 8.269 8.300 0.238 0.000 0.454 66 A N 4.462 127.286 122.820 0.007 0.000 2.773 66 A HA -0.141 4.206 4.320 0.044 0.000 0.185 66 A C -0.668 177.062 177.584 0.243 0.000 1.559 66 A CA 1.269 53.376 52.037 0.117 0.000 0.663 66 A CB 0.255 19.345 19.000 0.150 0.000 1.098 66 A HN 0.314 8.446 8.150 -0.030 0.000 0.495 67 D N -5.151 115.372 120.400 0.206 0.000 4.639 67 D HA 0.013 4.747 4.640 0.157 0.000 0.187 67 D C -1.754 174.615 176.300 0.115 0.000 1.274 67 D CA 0.461 54.564 54.000 0.172 0.000 0.837 67 D CB 0.569 41.493 40.800 0.207 0.000 1.427 67 D HN -0.064 8.404 8.370 0.163 0.000 0.875 68 E N -0.296 119.964 120.200 0.101 0.000 2.366 68 E HA 0.265 4.658 4.350 0.071 0.000 0.278 68 E C -0.632 176.015 176.600 0.078 0.000 0.923 68 E CA -0.970 55.476 56.400 0.078 0.000 0.761 68 E CB 1.940 31.680 29.700 0.067 0.000 1.231 68 E HN -0.457 7.966 8.360 0.106 0.000 0.443 69 N N 0.973 119.717 118.700 0.074 0.000 2.395 69 N HA -0.086 4.707 4.740 0.089 0.000 0.175 69 N C -0.005 175.569 175.510 0.107 0.000 1.029 69 N CA 0.103 53.204 53.050 0.085 0.000 0.897 69 N CB 0.481 39.010 38.487 0.069 0.000 0.991 69 N HN 0.174 8.594 8.380 0.067 0.000 0.441 70 K N -1.306 119.146 120.400 0.087 0.000 0.841 70 K HA -0.433 3.924 4.320 0.062 0.000 0.809 70 K C -1.627 175.040 176.600 0.112 0.000 2.059 70 K CA 0.815 57.153 56.287 0.085 0.000 1.442 70 K CB -0.504 32.044 32.500 0.079 0.000 2.678 70 K HN -0.367 8.072 8.250 0.072 -0.146 0.259 71 D N -1.463 118.994 120.400 0.095 0.000 2.294 71 D HA 0.107 4.826 4.640 0.131 0.000 0.250 71 D C -1.310 175.105 176.300 0.192 0.000 1.058 71 D CA -0.115 53.955 54.000 0.117 0.000 0.950 71 D CB 1.107 41.943 40.800 0.061 0.000 1.158 71 D HN -0.096 8.311 8.370 0.061 0.000 0.453 72 W N 0.000 121.301 121.300 0.002 0.000 2.388 72 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 72 W CA 0.000 57.346 57.345 0.001 0.000 1.226 72 W CB 0.000 29.461 29.460 0.001 0.000 1.126 72 W HN 0.000 8.326 8.180 0.243 0.000 0.535