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 3d5b_1_0 DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 10 T C 0.000 174.701 174.700 0.001 0.000 0.000 10 T CA 0.000 62.101 62.100 0.001 0.000 0.000 10 T CB 0.000 68.869 68.868 0.001 0.000 0.000 11 K N 0.630 121.031 120.400 0.002 0.000 3.072 11 K HA 0.523 4.843 4.320 0.000 0.000 0.216 11 K C -0.971 175.631 176.600 0.002 0.000 1.253 11 K CA -0.893 55.395 56.287 0.002 0.000 0.891 11 K CB -0.005 32.496 32.500 0.002 0.000 1.224 11 K HN 0.412 8.662 8.250 -0.000 0.000 0.570 12 N N 0.442 119.143 118.700 0.002 0.000 1.983 12 N HA 0.018 4.758 4.740 0.000 0.000 0.234 12 N C 0.561 176.073 175.510 0.003 0.000 1.339 12 N CA 0.299 53.350 53.050 0.002 0.000 0.826 12 N CB 1.107 39.596 38.487 0.002 0.000 1.156 12 N HN 0.524 8.904 8.380 -0.000 0.000 0.468 13 G N 1.924 110.726 108.800 0.002 0.000 2.843 13 G HA2 0.216 4.176 3.960 0.000 0.000 0.275 13 G HA3 0.216 4.176 3.960 0.000 0.000 0.275 13 G C 0.068 174.970 174.900 0.003 0.000 0.709 13 G CA 0.240 45.341 45.100 0.003 0.000 2.089 13 G HN 0.060 8.350 8.290 -0.000 0.000 0.571 14 R N 0.343 120.844 120.500 0.003 0.000 2.771 14 R HA 0.629 4.969 4.340 0.000 0.000 0.274 14 R C -1.814 174.488 176.300 0.004 0.000 0.987 14 R CA -0.875 55.227 56.100 0.004 0.000 0.908 14 R CB 2.434 32.736 30.300 0.004 0.000 1.213 14 R HN 0.303 8.573 8.270 -0.000 0.000 0.468 15 D N 0.322 120.725 120.400 0.005 0.000 2.474 15 D HA 0.011 4.651 4.640 0.000 0.000 0.199 15 D C -1.344 174.960 176.300 0.006 0.000 1.151 15 D CA -0.322 53.681 54.000 0.005 0.000 0.785 15 D CB 1.361 42.164 40.800 0.005 0.000 2.567 15 D HN 0.462 8.832 8.370 -0.000 0.000 0.491 16 S N 2.723 118.428 115.700 0.007 0.000 2.510 16 S HA 0.371 4.841 4.470 0.000 0.000 0.279 16 S C 0.729 175.334 174.600 0.008 0.000 1.284 16 S CA -0.654 57.551 58.200 0.007 0.000 1.059 16 S CB 0.886 64.091 63.200 0.009 0.000 0.901 16 S HN 0.512 8.822 8.310 -0.000 0.000 0.491 17 Q N 2.700 122.505 119.800 0.007 0.000 2.624 17 Q HA 0.306 4.646 4.340 0.000 0.000 0.256 17 Q C 0.155 176.160 176.000 0.008 0.000 1.119 17 Q CA -0.268 55.539 55.803 0.007 0.000 0.995 17 Q CB 0.160 28.902 28.738 0.006 0.000 1.318 17 Q HN 0.933 9.203 8.270 -0.000 0.000 0.534 18 A N 1.763 124.588 122.820 0.008 0.000 2.520 18 A HA 0.050 4.370 4.320 0.000 0.000 0.245 18 A C 0.377 177.967 177.584 0.010 0.000 1.072 18 A CA -0.392 51.651 52.037 0.010 0.000 0.761 18 A CB 0.280 19.286 19.000 0.009 0.000 1.004 18 A HN 0.720 8.870 8.150 -0.000 0.000 0.499 19 K N 1.450 121.858 120.400 0.012 0.000 2.323 19 K HA 0.035 4.355 4.320 0.000 0.000 0.197 19 K C 0.086 176.693 176.600 0.013 0.000 1.043 19 K CA 0.389 56.684 56.287 0.013 0.000 0.997 19 K CB 0.008 32.519 32.500 0.017 0.000 0.807 19 K HN 0.818 9.068 8.250 -0.000 0.000 0.497 20 R N 0.886 121.394 120.500 0.012 0.000 3.084 20 R HA -0.177 4.163 4.340 0.000 0.000 0.258 20 R C -0.554 175.750 176.300 0.008 0.000 0.914 20 R CA 0.037 56.143 56.100 0.011 0.000 0.646 20 R CB -2.373 27.933 30.300 0.011 0.000 1.330 20 R HN -0.019 8.251 8.270 -0.000 0.000 0.465 21 L N 0.144 121.372 121.223 0.007 0.000 2.805 21 L HA 0.851 5.191 4.340 0.000 0.000 0.242 21 L C 1.616 178.477 176.870 -0.015 0.000 1.180 21 L CA 0.635 55.476 54.840 0.001 0.000 1.001 21 L CB 0.515 42.581 42.059 0.011 0.000 1.864 21 L HN 0.546 8.776 8.230 -0.000 0.000 0.551 22 G N -1.605 107.174 108.800 -0.035 0.000 2.500 22 G HA2 -0.089 3.871 3.960 0.000 0.000 0.209 22 G HA3 -0.089 3.871 3.960 0.000 0.000 0.209 22 G C -1.083 173.720 174.900 -0.161 0.000 1.283 22 G CA -0.637 44.419 45.100 -0.072 0.000 0.960 22 G HN 0.532 8.822 8.290 -0.000 0.000 0.528 23 V N 2.091 121.869 119.914 -0.226 0.000 2.439 23 V HA 0.283 4.403 4.120 0.000 0.000 0.271 23 V C 1.332 177.209 176.094 -0.361 0.000 1.040 23 V CA 0.500 62.567 62.300 -0.388 0.000 1.002 23 V CB 1.177 32.694 31.823 -0.510 0.000 1.000 23 V HN 0.694 8.884 8.190 -0.000 0.000 0.477 24 K N 3.407 123.630 120.400 -0.296 0.000 2.202 24 K HA 0.211 4.531 4.320 0.000 0.000 0.201 24 K C 0.752 177.232 176.600 -0.200 0.000 1.051 24 K CA 0.472 56.653 56.287 -0.176 0.000 0.977 24 K CB 0.197 32.644 32.500 -0.090 0.000 0.792 24 K HN 0.392 8.642 8.250 -0.000 0.000 0.469 25 R N -0.235 120.100 120.500 -0.276 0.000 2.711 25 R HA 0.399 4.739 4.340 0.000 0.000 0.284 25 R C -1.033 175.122 176.300 -0.242 0.000 0.968 25 R CA -0.603 55.404 56.100 -0.154 0.000 0.924 25 R CB 0.813 31.078 30.300 -0.057 0.000 1.162 25 R HN -0.089 8.181 8.270 -0.000 0.000 0.465 26 Y N -0.522 119.862 120.300 0.140 0.000 2.549 26 Y HA 0.339 4.889 4.550 0.000 0.000 0.339 26 Y C 0.391 176.465 175.900 0.291 0.000 1.053 26 Y CA -1.058 57.197 58.100 0.258 0.000 1.105 26 Y CB 1.223 39.753 38.460 0.116 0.000 1.258 26 Y HN 0.498 8.778 8.280 -0.000 0.000 0.478 27 E N 0.873 121.463 120.200 0.650 0.000 2.417 27 E HA 0.325 4.675 4.350 0.000 0.000 0.261 27 E C 0.545 177.291 176.600 0.244 0.000 1.000 27 E CA 1.029 57.684 56.400 0.425 0.000 0.919 27 E CB -0.046 29.962 29.700 0.513 0.000 0.955 27 E HN 0.899 9.259 8.360 -0.000 0.000 0.455 28 G N 3.650 112.550 108.800 0.166 0.000 2.141 28 G HA2 -0.238 3.722 3.960 0.000 0.000 0.195 28 G HA3 -0.238 3.722 3.960 0.000 0.000 0.195 28 G C -0.245 174.716 174.900 0.101 0.000 1.012 28 G CA -0.050 45.119 45.100 0.114 0.000 0.696 28 G HN 0.542 8.832 8.290 -0.000 0.000 0.508 29 Q N -0.565 119.300 119.800 0.109 0.000 2.365 29 Q HA 0.612 4.952 4.340 0.000 0.000 0.269 29 Q C 0.143 176.182 176.000 0.065 0.000 1.061 29 Q CA -0.978 54.880 55.803 0.093 0.000 0.816 29 Q CB 2.948 31.762 28.738 0.126 0.000 1.325 29 Q HN 0.188 8.458 8.270 -0.000 0.000 0.446 30 V N 2.195 122.141 119.914 0.053 0.000 2.686 30 V HA 0.356 4.476 4.120 0.000 0.000 0.295 30 V C 0.066 176.183 176.094 0.038 0.000 1.055 30 V CA -0.410 61.914 62.300 0.040 0.000 1.050 30 V CB 0.937 32.780 31.823 0.034 0.000 0.984 30 V HN 0.584 8.774 8.190 -0.000 0.000 0.482 31 V N 2.201 122.134 119.914 0.032 0.000 2.808 31 V HA 0.653 4.773 4.120 0.000 0.000 0.308 31 V C 0.125 176.236 176.094 0.029 0.000 1.099 31 V CA -1.072 61.246 62.300 0.030 0.000 0.920 31 V CB 1.772 33.611 31.823 0.028 0.000 1.014 31 V HN 0.688 8.878 8.190 -0.000 0.000 0.425 32 R N 2.553 123.070 120.500 0.028 0.000 1.451 32 R HA 0.620 4.960 4.340 0.000 0.000 0.066 32 R C 0.463 176.783 176.300 0.033 0.000 0.461 32 R CA 0.685 56.801 56.100 0.026 0.000 2.066 32 R CB 0.003 30.315 30.300 0.020 0.000 0.491 32 R HN 1.178 9.448 8.270 -0.000 0.000 0.765 33 A N -0.915 121.924 122.820 0.033 0.000 2.363 33 A HA 0.512 4.832 4.320 0.000 0.000 0.296 33 A C 0.282 177.894 177.584 0.047 0.000 1.237 33 A CA 0.235 52.300 52.037 0.047 0.000 0.773 33 A CB 0.893 19.916 19.000 0.038 0.000 1.153 33 A HN 0.692 8.842 8.150 -0.000 0.000 0.473 34 G N 1.801 110.653 108.800 0.087 0.000 2.205 34 G HA2 -0.187 3.773 3.960 0.000 0.000 0.180 34 G HA3 -0.187 3.773 3.960 0.000 0.000 0.180 34 G C -0.179 174.751 174.900 0.049 0.000 1.004 34 G CA -0.309 44.822 45.100 0.051 0.000 0.670 34 G HN 0.708 8.998 8.290 -0.000 0.000 0.496 35 N N 1.298 120.043 118.700 0.075 0.000 2.438 35 N HA 0.159 4.899 4.740 0.000 0.000 0.267 35 N C 0.749 176.317 175.510 0.097 0.000 1.222 35 N CA 0.203 53.287 53.050 0.058 0.000 0.930 35 N CB 0.874 39.386 38.487 0.042 0.000 1.083 35 N HN 0.337 8.717 8.380 -0.000 0.000 0.476 36 I N 3.762 124.376 120.570 0.073 0.000 2.705 36 I HA -0.140 4.030 4.170 0.000 0.000 0.291 36 I C 1.876 178.015 176.117 0.037 0.000 1.146 36 I CA 0.002 61.359 61.300 0.095 0.000 1.383 36 I CB 0.017 38.046 38.000 0.049 0.000 1.454 36 I HN 0.433 8.643 8.210 -0.000 0.000 0.581 37 L N 6.465 127.703 121.223 0.025 0.000 1.955 37 L HA -0.112 4.228 4.340 0.000 0.000 0.213 37 L C 0.586 177.382 176.870 -0.124 0.000 1.072 37 L CA 1.354 56.152 54.840 -0.070 0.000 0.755 37 L CB -0.316 41.672 42.059 -0.119 0.000 0.888 37 L HN 0.367 8.597 8.230 -0.000 0.000 0.432 38 V N -0.456 119.388 119.914 -0.116 0.000 2.711 38 V HA 0.292 4.412 4.120 0.000 0.000 0.304 38 V C -0.537 175.514 176.094 -0.071 0.000 1.097 38 V CA -0.683 61.522 62.300 -0.159 0.000 0.906 38 V CB 2.071 33.706 31.823 -0.313 0.000 1.015 38 V HN 0.176 8.366 8.190 -0.000 0.000 0.427 39 R N 4.042 124.514 120.500 -0.048 0.000 2.221 39 R HA 0.549 4.889 4.340 0.000 0.000 0.327 39 R C -0.200 176.104 176.300 0.007 0.000 1.033 39 R CA -0.364 55.740 56.100 0.008 0.000 0.887 39 R CB 1.240 31.549 30.300 0.016 0.000 1.057 39 R HN 0.845 9.115 8.270 -0.000 0.000 0.455 40 Q N 2.300 122.132 119.800 0.053 0.000 2.458 40 Q HA 0.407 4.747 4.340 0.000 0.000 0.282 40 Q C -0.030 176.009 176.000 0.065 0.000 1.106 40 Q CA -1.088 54.745 55.803 0.051 0.000 0.814 40 Q CB 2.122 30.899 28.738 0.065 0.000 1.425 40 Q HN 0.368 8.638 8.270 -0.000 0.000 0.437 41 R N 0.789 121.300 120.500 0.018 0.000 2.072 41 R HA 0.039 4.379 4.340 0.000 0.000 0.221 41 R C 1.725 177.952 176.300 -0.121 0.000 1.166 41 R CA 1.450 57.548 56.100 -0.002 0.000 0.917 41 R CB -0.766 29.524 30.300 -0.017 0.000 0.815 41 R HN 0.789 9.059 8.270 -0.000 0.000 0.444 42 G N -0.728 107.918 108.800 -0.258 0.000 2.618 42 G HA2 -0.005 3.955 3.960 0.000 0.000 0.222 42 G HA3 -0.005 3.955 3.960 0.000 0.000 0.222 42 G C 0.270 174.685 174.900 -0.809 0.000 1.520 42 G CA 0.656 45.404 45.100 -0.587 0.000 0.930 42 G HN 0.360 8.650 8.290 -0.000 0.000 0.547 43 T N -0.034 114.271 114.554 -0.414 0.000 4.242 43 T HA 0.240 4.590 4.350 0.000 0.000 0.288 43 T C 1.165 175.774 174.700 -0.152 0.000 0.931 43 T CA -0.532 61.403 62.100 -0.275 0.000 1.071 43 T CB 0.604 69.308 68.868 -0.273 0.000 1.054 43 T HN 0.177 8.417 8.240 -0.000 0.000 0.481 44 R N 0.530 120.987 120.500 -0.071 0.000 2.249 44 R HA 0.094 4.434 4.340 0.000 0.000 0.230 44 R C -0.413 175.767 176.300 -0.199 0.000 1.121 44 R CA 1.080 57.139 56.100 -0.067 0.000 0.997 44 R CB -0.018 30.336 30.300 0.091 0.000 0.867 44 R HN 0.284 8.554 8.270 -0.000 0.000 0.465 45 F N 0.308 120.187 119.950 -0.118 0.000 2.562 45 F HA 0.352 4.879 4.527 0.000 0.000 0.319 45 F C -0.161 175.524 175.800 -0.192 0.000 1.154 45 F CA -1.034 56.891 58.000 -0.124 0.000 0.931 45 F CB 1.627 40.591 39.000 -0.060 0.000 1.198 45 F HN -0.375 7.925 8.300 -0.000 0.000 0.444 46 K N 5.057 125.322 120.400 -0.224 0.000 2.118 46 K HA 0.402 4.722 4.320 0.000 0.000 0.264 46 K C -2.111 174.386 176.600 -0.171 0.000 1.000 46 K CA -1.598 54.481 56.287 -0.347 0.000 0.929 46 K CB 1.047 32.966 32.500 -0.968 0.000 1.021 46 K HN 0.222 8.472 8.250 -0.000 0.000 0.463 47 P HA 0.013 4.433 4.420 -0.000 0.000 0.335 47 P C 0.287 177.697 177.300 0.183 0.000 1.416 47 P CA 0.181 63.284 63.100 0.005 0.000 0.828 47 P CB 0.297 31.992 31.700 -0.008 0.000 1.966 48 G N -1.779 107.156 108.800 0.225 0.000 2.366 48 G HA2 -0.027 3.933 3.960 0.000 0.000 0.190 48 G HA3 -0.027 3.933 3.960 0.000 0.000 0.190 48 G C -1.367 173.660 174.900 0.212 0.000 1.299 48 G CA -0.694 44.653 45.100 0.411 0.000 1.056 48 G HN 0.349 8.639 8.290 -0.000 0.000 0.468 49 K N 2.064 122.546 120.400 0.137 0.000 2.366 49 K HA 0.225 4.545 4.320 0.000 0.000 0.279 49 K C 0.052 176.673 176.600 0.034 0.000 1.098 49 K CA 0.585 56.852 56.287 -0.033 0.000 1.087 49 K CB -0.193 32.198 32.500 -0.182 0.000 0.901 49 K HN 0.515 8.765 8.250 -0.000 0.000 0.463 50 N N 0.186 118.889 118.700 0.005 0.000 2.780 50 N HA -0.156 4.584 4.740 0.000 0.000 0.248 50 N C -1.302 174.187 175.510 -0.034 0.000 1.102 50 N CA 0.742 53.789 53.050 -0.004 0.000 0.697 50 N CB -1.218 37.272 38.487 0.006 0.000 1.028 50 N HN 0.216 8.596 8.380 -0.000 0.000 0.554 51 V N -0.837 119.038 119.914 -0.066 0.000 2.668 51 V HA 0.874 4.994 4.120 0.000 0.000 0.304 51 V C 0.693 176.624 176.094 -0.272 0.000 1.071 51 V CA -0.355 61.833 62.300 -0.187 0.000 0.894 51 V CB 2.199 33.943 31.823 -0.131 0.000 1.008 51 V HN 0.322 8.512 8.190 -0.000 0.000 0.425 52 G N 3.745 112.184 108.800 -0.601 0.000 2.714 52 G HA2 0.903 4.863 3.960 0.000 0.000 0.292 52 G HA3 0.903 4.863 3.960 0.000 0.000 0.292 52 G C -0.995 173.464 174.900 -0.735 0.000 1.308 52 G CA -0.882 43.896 45.100 -0.537 0.000 0.964 52 G HN 0.777 9.067 8.290 -0.000 0.000 0.484 53 M N -0.624 118.825 119.600 -0.253 0.000 2.719 53 M HA 0.899 5.379 4.480 0.000 0.000 0.291 53 M C 0.189 176.572 176.300 0.139 0.000 1.264 53 M CA -0.826 54.461 55.300 -0.022 0.000 0.811 53 M CB 1.873 34.491 32.600 0.030 0.000 1.756 53 M HN 0.779 9.069 8.290 -0.000 0.000 0.464 54 G N -0.058 108.824 108.800 0.136 0.000 3.211 54 G HA2 0.501 4.461 3.960 0.000 0.000 0.167 54 G HA3 0.501 4.461 3.960 0.000 0.000 0.167 54 G C 0.078 174.897 174.900 -0.134 0.000 1.212 54 G CA -0.787 44.342 45.100 0.049 0.000 0.928 54 G HN 0.730 9.020 8.290 -0.000 0.000 0.607 55 R N 0.315 120.730 120.500 -0.141 0.000 2.070 55 R HA -0.057 4.283 4.340 0.000 0.000 0.233 55 R C 1.593 177.663 176.300 -0.384 0.000 1.137 55 R CA 1.708 57.663 56.100 -0.243 0.000 0.945 55 R CB -0.316 29.904 30.300 -0.134 0.000 0.845 55 R HN 0.609 8.879 8.270 -0.000 0.000 0.430 56 D N -0.089 120.207 120.400 -0.173 0.000 2.344 56 D HA -0.069 4.571 4.640 0.000 0.000 0.242 56 D C -0.202 176.175 176.300 0.129 0.000 1.159 56 D CA -0.141 53.838 54.000 -0.035 0.000 0.859 56 D CB -0.558 40.269 40.800 0.043 0.000 0.925 56 D HN 0.198 8.568 8.370 -0.000 0.000 0.510 57 F N -1.089 118.883 119.950 0.037 0.000 3.057 57 F HA -0.240 4.287 4.527 0.000 0.000 0.287 57 F C 0.389 176.213 175.800 0.039 0.000 0.834 57 F CA 0.597 58.616 58.000 0.030 0.000 1.147 57 F CB -2.783 36.227 39.000 0.018 0.000 1.245 57 F HN -0.104 8.196 8.300 -0.000 0.000 0.509 58 T N 2.802 117.459 114.554 0.172 0.000 2.888 58 T HA 0.452 4.802 4.350 0.000 0.000 0.301 58 T C 0.554 175.366 174.700 0.186 0.000 1.001 58 T CA -0.122 62.079 62.100 0.169 0.000 1.147 58 T CB 0.521 69.487 68.868 0.162 0.000 0.931 58 T HN 0.150 8.390 8.240 -0.000 0.000 0.541 59 L N 5.689 126.973 121.223 0.102 0.000 2.289 59 L HA 0.698 5.038 4.340 0.000 0.000 0.285 59 L C -0.305 176.601 176.870 0.060 0.000 1.049 59 L CA -0.847 53.980 54.840 -0.021 0.000 0.804 59 L CB 0.501 42.517 42.059 -0.072 0.000 1.195 59 L HN 0.660 8.890 8.230 -0.000 0.000 0.428 60 F N 0.827 120.760 119.950 -0.027 0.000 2.662 60 F HA 0.880 5.407 4.527 0.000 0.000 0.312 60 F C -0.483 175.303 175.800 -0.023 0.000 1.113 60 F CA -1.344 56.638 58.000 -0.030 0.000 0.951 60 F CB 1.194 40.182 39.000 -0.021 0.000 1.344 60 F HN 0.394 8.694 8.300 -0.000 0.000 0.462 61 A N 1.538 124.482 122.820 0.207 0.000 2.327 61 A HA 0.656 4.976 4.320 0.000 0.000 0.283 61 A C -0.057 177.649 177.584 0.203 0.000 1.127 61 A CA -0.597 51.504 52.037 0.106 0.000 0.810 61 A CB 0.531 19.574 19.000 0.072 0.000 1.066 61 A HN 0.973 9.123 8.150 -0.000 0.000 0.492 62 L N 2.360 123.644 121.223 0.103 0.000 2.664 62 L HA 0.166 4.506 4.340 0.000 0.000 0.233 62 L C 0.546 177.462 176.870 0.076 0.000 1.113 62 L CA 0.177 55.092 54.840 0.125 0.000 0.896 62 L CB 0.087 42.192 42.059 0.078 0.000 1.163 62 L HN 0.731 8.961 8.230 -0.000 0.000 0.497 63 V N -4.729 115.218 119.914 0.054 0.000 3.426 63 V HA 0.599 4.719 4.120 0.000 0.000 0.305 63 V C -1.588 174.527 176.094 0.036 0.000 1.350 63 V CA -0.840 61.483 62.300 0.038 0.000 1.013 63 V CB 1.791 33.629 31.823 0.025 0.000 1.191 63 V HN -0.086 8.104 8.190 -0.000 0.000 0.479 64 D N -0.146 120.270 120.400 0.027 0.000 2.620 64 D HA 0.805 5.445 4.640 0.000 0.000 0.252 64 D C 0.158 176.471 176.300 0.022 0.000 1.207 64 D CA 0.686 54.701 54.000 0.025 0.000 0.884 64 D CB 1.448 42.261 40.800 0.022 0.000 1.262 64 D HN 1.204 9.574 8.370 -0.000 0.000 0.552 65 G N 0.070 108.884 108.800 0.023 0.000 2.539 65 G HA2 0.385 4.345 3.960 0.000 0.000 0.138 65 G HA3 0.385 4.345 3.960 0.000 0.000 0.138 65 G C -1.521 173.395 174.900 0.027 0.000 1.148 65 G CA -0.439 44.675 45.100 0.024 0.000 1.057 65 G HN 0.382 8.672 8.290 -0.000 0.000 0.511 66 V N 0.469 120.401 119.914 0.029 0.000 2.815 66 V HA 0.657 4.777 4.120 0.000 0.000 0.314 66 V C 0.244 176.353 176.094 0.025 0.000 1.064 66 V CA -0.761 61.561 62.300 0.036 0.000 0.952 66 V CB 1.710 33.561 31.823 0.047 0.000 1.020 66 V HN 0.615 8.805 8.190 -0.000 0.000 0.439 67 V N 3.383 123.310 119.914 0.021 0.000 2.583 67 V HA 0.443 4.563 4.120 0.000 0.000 0.287 67 V C 0.074 176.157 176.094 -0.018 0.000 1.051 67 V CA -0.219 62.055 62.300 -0.043 0.000 1.010 67 V CB 1.077 32.856 31.823 -0.074 0.000 0.988 67 V HN 1.093 9.283 8.190 -0.000 0.000 0.478 68 E N 3.428 123.563 120.200 -0.109 0.000 2.331 68 E HA 0.633 4.983 4.350 0.000 0.000 0.275 68 E C -1.842 174.650 176.600 -0.181 0.000 0.895 68 E CA -0.769 55.632 56.400 0.002 0.000 0.753 68 E CB 1.916 31.677 29.700 0.102 0.000 1.216 68 E HN 0.320 8.680 8.360 -0.000 0.000 0.434 69 F N 0.737 120.715 119.950 0.047 0.000 2.483 69 F HA 0.449 4.976 4.527 0.000 0.000 0.329 69 F C 0.088 175.918 175.800 0.050 0.000 1.064 69 F CA -0.629 57.392 58.000 0.035 0.000 0.986 69 F CB 2.180 41.238 39.000 0.096 0.000 1.218 69 F HN 0.541 8.841 8.300 -0.000 0.000 0.484 70 Q N 2.139 122.072 119.800 0.221 0.000 2.759 70 Q HA 0.166 4.506 4.340 0.000 0.000 0.225 70 Q C -1.955 174.148 176.000 0.171 0.000 0.823 70 Q CA -0.554 55.361 55.803 0.187 0.000 0.828 70 Q CB 1.125 29.999 28.738 0.226 0.000 1.425 70 Q HN 0.687 8.957 8.270 -0.000 0.000 0.449 71 D N 2.234 122.711 120.400 0.129 0.000 2.390 71 D HA 0.115 4.755 4.640 0.000 0.000 0.249 71 D C -0.394 175.956 176.300 0.084 0.000 1.144 71 D CA 0.330 54.380 54.000 0.084 0.000 0.880 71 D CB 0.670 41.493 40.800 0.039 0.000 1.182 71 D HN 0.468 8.838 8.370 -0.000 0.000 0.451 72 R N 3.381 123.941 120.500 0.101 0.000 2.701 72 R HA 0.311 4.651 4.340 0.000 0.000 0.281 72 R C 1.201 177.541 176.300 0.067 0.000 1.367 72 R CA -0.262 55.886 56.100 0.081 0.000 1.510 72 R CB 0.853 31.201 30.300 0.079 0.000 1.306 72 R HN 0.718 8.988 8.270 -0.000 0.000 0.682 73 G N 2.535 111.356 108.800 0.035 0.000 2.689 73 G HA2 -0.472 3.488 3.960 0.000 0.000 0.371 73 G HA3 -0.472 3.488 3.960 0.000 0.000 0.371 73 G C 1.317 176.231 174.900 0.022 0.000 1.062 73 G CA 1.021 46.131 45.100 0.016 0.000 0.873 73 G HN 0.387 8.677 8.290 -0.000 0.000 0.697 74 R N 0.363 120.877 120.500 0.023 0.000 2.115 74 R HA -0.119 4.221 4.340 0.000 0.000 0.239 74 R C 2.839 179.170 176.300 0.052 0.000 1.133 74 R CA 1.972 58.087 56.100 0.025 0.000 0.935 74 R CB -1.507 28.806 30.300 0.022 0.000 0.853 74 R HN 0.638 8.908 8.270 -0.000 0.000 0.433 75 L N -0.351 120.928 121.223 0.094 0.000 1.971 75 L HA -0.116 4.224 4.340 0.000 0.000 0.215 75 L C 1.524 178.546 176.870 0.253 0.000 1.072 75 L CA 1.743 56.703 54.840 0.200 0.000 0.758 75 L CB -0.890 41.294 42.059 0.209 0.000 0.889 75 L HN 0.535 8.765 8.230 -0.000 0.000 0.433 76 G N -1.188 107.752 108.800 0.233 0.000 2.369 76 G HA2 0.028 3.988 3.960 0.000 0.000 0.307 76 G HA3 0.028 3.988 3.960 0.000 0.000 0.307 76 G C -1.110 173.816 174.900 0.044 0.000 1.327 76 G CA -0.953 44.152 45.100 0.007 0.000 0.963 76 G HN 0.076 8.366 8.290 -0.000 0.000 0.590 77 R N 0.740 121.125 120.500 -0.191 0.000 2.870 77 R HA 0.352 4.692 4.340 0.000 0.000 0.254 77 R C -0.645 175.568 176.300 -0.145 0.000 1.392 77 R CA -0.225 55.771 56.100 -0.173 0.000 1.322 77 R CB 0.033 30.046 30.300 -0.478 0.000 1.205 77 R HN 0.427 8.697 8.270 -0.000 0.000 0.597 78 Y N 0.508 120.766 120.300 -0.070 0.000 2.326 78 Y HA 0.233 4.783 4.550 0.000 0.000 0.333 78 Y C 0.787 176.501 175.900 -0.310 0.000 1.240 78 Y CA -0.388 57.639 58.100 -0.122 0.000 1.365 78 Y CB 0.984 39.430 38.460 -0.024 0.000 1.289 78 Y HN 0.057 8.337 8.280 -0.000 0.000 0.548 79 V N 3.187 122.897 119.914 -0.340 0.000 2.686 79 V HA 0.394 4.514 4.120 0.000 0.000 0.306 79 V C -0.449 175.276 176.094 -0.614 0.000 1.065 79 V CA -0.960 60.988 62.300 -0.587 0.000 0.894 79 V CB 1.599 33.121 31.823 -0.500 0.000 1.004 79 V HN 0.816 9.006 8.190 -0.000 0.000 0.424 80 H N 2.461 121.451 119.070 -0.133 0.000 3.024 80 H HA 0.844 5.400 4.556 0.000 0.000 0.305 80 H C -1.307 173.957 175.328 -0.107 0.000 1.506 80 H CA -0.879 55.116 56.048 -0.089 0.000 1.324 80 H CB 2.239 31.977 29.762 -0.039 0.000 1.925 80 H HN 0.384 8.664 8.280 -0.000 0.000 0.661 81 V N 1.572 121.539 119.914 0.089 0.000 2.668 81 V HA 0.245 4.365 4.120 0.000 0.000 0.304 81 V C -0.264 175.853 176.094 0.038 0.000 1.071 81 V CA -1.014 61.305 62.300 0.031 0.000 0.894 81 V CB 2.094 33.922 31.823 0.007 0.000 1.008 81 V HN 0.685 8.875 8.190 -0.000 0.000 0.425 82 R N 4.380 124.901 120.500 0.034 0.000 2.230 82 R HA 0.458 4.798 4.340 0.000 0.000 0.337 82 R C -2.731 173.581 176.300 0.019 0.000 1.063 82 R CA -1.532 54.583 56.100 0.024 0.000 0.935 82 R CB 0.727 31.045 30.300 0.029 0.000 1.121 82 R HN 0.374 8.644 8.270 -0.000 0.000 0.486 83 P HA 0.050 4.470 4.420 -0.000 0.000 0.268 83 P C -1.006 176.302 177.300 0.012 0.000 1.204 83 P CA -0.158 62.950 63.100 0.013 0.000 0.768 83 P CB 0.894 32.600 31.700 0.010 0.000 0.842 84 L N -0.093 121.138 121.223 0.014 0.000 2.672 84 L HA 0.921 5.261 4.340 0.000 0.000 0.256 84 L C -1.168 175.710 176.870 0.013 0.000 0.946 84 L CA -1.227 53.621 54.840 0.013 0.000 0.889 84 L CB 0.854 42.921 42.059 0.014 0.000 1.441 84 L HN 0.579 8.809 8.230 -0.000 0.000 0.418 85 A N 0.000 122.827 122.820 0.011 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.044 52.037 0.011 0.000 0.836 85 A CB 0.000 19.006 19.000 0.011 0.000 0.831 85 A HN 0.000 8.150 8.150 -0.000 0.000 0.486