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 1b50_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLAADTPTAc cFSYTSRQIP QNFIAAYFET SSQcSKPGVI FLTKRSRQVc DATA SEQUENCE ADPSEEWVQK YVSDLELSA 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 S HA 0.000 4.471 4.470 0.002 0.000 0.000 1 S C 0.000 174.601 174.600 0.001 0.000 0.000 1 S CA 0.000 58.201 58.200 0.002 0.000 0.000 1 S CB 0.000 63.202 63.200 0.003 0.000 0.000 2 L N 2.409 123.632 121.223 0.001 0.000 2.275 2 L HA 0.003 4.343 4.340 0.000 0.000 0.215 2 L C -0.452 176.418 176.870 -0.001 0.000 1.119 2 L CA 0.506 55.346 54.840 -0.000 0.000 0.790 2 L CB 0.218 42.277 42.059 0.000 0.000 0.919 2 L HN -0.421 7.809 8.230 0.001 0.000 0.443 3 A N -0.607 122.212 122.820 -0.001 0.000 3.015 3 A HA 0.135 4.453 4.320 -0.003 0.000 0.293 3 A C -0.381 177.201 177.584 -0.004 0.000 1.572 3 A CA -0.963 51.072 52.037 -0.002 0.000 1.274 3 A CB -1.432 17.567 19.000 -0.002 0.000 1.156 3 A HN -0.208 7.904 8.150 -0.001 0.038 0.562 4 A N 2.880 125.697 122.820 -0.005 0.000 2.327 4 A HA -0.025 4.290 4.320 -0.007 0.000 0.255 4 A C -0.884 176.694 177.584 -0.011 0.000 1.099 4 A CA -0.307 51.726 52.037 -0.008 0.000 0.801 4 A CB 0.542 19.536 19.000 -0.009 0.000 1.062 4 A HN -0.250 7.862 8.150 -0.004 0.035 0.496 5 D N -1.521 118.869 120.400 -0.017 0.000 2.895 5 D HA 0.100 4.730 4.640 -0.017 0.000 0.320 5 D C -1.123 175.158 176.300 -0.031 0.000 1.249 5 D CA -0.312 53.676 54.000 -0.020 0.000 0.997 5 D CB 0.358 41.148 40.800 -0.017 0.000 1.430 5 D HN 0.017 8.375 8.370 -0.019 0.000 0.558 6 T N -0.737 113.797 114.554 -0.034 0.000 0.541 6 T HA -0.156 4.167 4.350 -0.045 0.000 0.774 6 T C -1.489 173.184 174.700 -0.045 0.000 0.992 6 T CA -0.270 61.800 62.100 -0.049 0.000 4.077 6 T CB -0.602 68.219 68.868 -0.077 0.000 2.303 6 T HN 0.093 8.317 8.240 -0.027 0.000 0.398 7 P HA 0.045 4.452 4.420 -0.022 0.000 0.289 7 P C -0.425 176.854 177.300 -0.035 0.000 1.299 7 P CA -0.715 62.367 63.100 -0.030 0.000 0.766 7 P CB 0.577 32.264 31.700 -0.022 0.000 1.226 8 T N 1.558 116.105 114.554 -0.013 0.000 2.863 8 T HA -0.046 4.289 4.350 -0.025 0.000 0.299 8 T C -0.677 174.027 174.700 0.008 0.000 0.973 8 T CA -0.040 62.057 62.100 -0.004 0.000 0.994 8 T CB -1.273 67.609 68.868 0.023 0.000 0.961 8 T HN -0.044 8.195 8.240 -0.002 0.000 0.552 9 A N 6.909 129.707 122.820 -0.037 0.000 2.492 9 A HA 0.008 4.334 4.320 0.011 0.000 0.254 9 A C -1.349 176.249 177.584 0.023 0.000 1.091 9 A CA 0.539 52.561 52.037 -0.025 0.000 0.768 9 A CB 0.856 19.779 19.000 -0.130 0.000 1.028 9 A HN -0.081 8.021 8.150 -0.079 0.000 0.498 10 c N 0.902 119.562 118.600 0.100 0.000 2.686 10 c HA 0.171 4.748 4.570 0.013 0.000 0.318 10 c C -0.825 173.335 174.090 0.117 0.000 1.160 10 c CA -1.272 55.102 56.329 0.076 0.000 1.396 10 c CB 1.932 44.500 42.510 0.098 0.000 1.924 10 c HN -0.064 8.252 8.230 0.143 0.000 0.471 11 c N 3.906 122.532 118.600 0.044 0.000 2.492 11 c HA 0.177 4.889 4.570 0.237 0.000 0.362 11 c C -0.348 173.787 174.090 0.076 0.000 1.207 11 c CA 1.115 57.547 56.329 0.172 0.000 1.626 11 c CB -2.151 40.507 42.510 0.246 0.000 2.239 11 c HN 0.612 8.838 8.230 -0.007 0.000 0.547 12 F N 5.052 125.067 119.950 0.108 0.000 2.749 12 F HA 0.011 4.563 4.527 0.042 0.000 0.300 12 F C -0.242 175.492 175.800 -0.111 0.000 1.103 12 F CA 0.436 58.449 58.000 0.022 0.000 1.342 12 F CB 1.130 40.135 39.000 0.008 0.000 1.098 12 F HN -0.063 8.466 8.300 0.381 0.000 0.586 13 S N -2.317 113.378 115.700 -0.008 0.000 2.590 13 S HA 0.124 4.203 4.470 -0.651 0.000 0.286 13 S C -1.770 172.733 174.600 -0.163 0.000 1.147 13 S CA -0.372 57.655 58.200 -0.287 0.000 0.963 13 S CB 1.781 64.939 63.200 -0.070 0.000 1.124 13 S HN -0.508 7.845 8.310 0.150 0.046 0.458 14 Y N 2.585 122.968 120.300 0.139 0.000 2.612 14 Y HA 0.643 5.413 4.550 0.191 -0.105 0.334 14 Y C -0.101 175.892 175.900 0.155 0.000 1.227 14 Y CA -2.343 55.862 58.100 0.176 0.000 1.356 14 Y CB 0.887 39.477 38.460 0.217 0.000 1.534 14 Y HN -0.105 7.369 8.280 -1.342 0.000 0.576 15 T N -0.628 114.134 114.554 0.347 0.000 2.936 15 T HA 0.223 4.659 4.350 0.143 0.000 0.282 15 T C 0.461 175.272 174.700 0.184 0.000 1.003 15 T CA -1.774 60.444 62.100 0.197 0.000 1.005 15 T CB 1.108 70.065 68.868 0.148 0.000 1.097 15 T HN 0.093 8.600 8.240 0.446 0.000 0.532 16 S N 1.032 116.798 115.700 0.109 0.000 2.356 16 S HA -0.068 4.478 4.470 0.128 0.000 0.219 16 S C 0.287 174.912 174.600 0.042 0.000 1.036 16 S CA 1.537 59.791 58.200 0.090 0.000 0.965 16 S CB 0.262 63.497 63.200 0.059 0.000 0.864 16 S HN 0.188 8.548 8.310 0.083 0.000 0.471 17 R N 0.477 120.978 120.500 0.001 0.000 2.347 17 R HA -0.081 4.215 4.340 -0.074 0.000 0.304 17 R C -0.706 175.485 176.300 -0.182 0.000 1.072 17 R CA 0.331 56.391 56.100 -0.068 0.000 0.980 17 R CB 0.375 30.650 30.300 -0.041 0.000 0.986 17 R HN -0.120 8.160 8.270 0.017 0.000 0.448 18 Q N 4.467 124.024 119.800 -0.405 0.000 2.527 18 Q HA -0.076 3.673 4.340 -0.985 0.000 0.189 18 Q C -0.419 175.152 176.000 -0.715 0.000 1.116 18 Q CA -1.126 54.081 55.803 -0.992 0.000 1.169 18 Q CB 0.682 28.230 28.738 -1.982 0.000 1.211 18 Q HN 0.214 8.277 8.270 -0.346 0.000 0.649 19 I N -4.879 115.088 120.570 -1.004 0.000 2.542 19 I HA 0.390 4.395 4.170 -0.275 0.000 0.278 19 I C -2.369 173.392 176.117 -0.594 0.000 1.069 19 I CA -3.557 57.427 61.300 -0.526 0.000 1.100 19 I CB -0.024 37.813 38.000 -0.272 0.000 1.204 19 I HN -0.053 7.029 8.210 -1.879 0.000 0.470 20 P HA 0.034 4.491 4.420 0.063 0.000 0.280 20 P C 0.334 177.080 177.300 -0.924 0.000 1.278 20 P CA -0.923 61.876 63.100 -0.502 0.000 0.787 20 P CB 1.451 32.885 31.700 -0.443 0.000 1.163 21 Q N -2.060 117.146 119.800 -0.989 0.000 2.431 21 Q HA -0.188 3.584 4.340 -0.947 0.000 0.210 21 Q C -0.184 175.503 176.000 -0.522 0.000 0.958 21 Q CA 1.310 56.598 55.803 -0.859 0.000 0.957 21 Q CB -0.817 27.508 28.738 -0.688 0.000 1.007 21 Q HN 0.267 8.094 8.270 -0.740 0.000 0.511 22 N N -2.500 115.814 118.700 -0.642 0.000 2.336 22 N HA -0.069 4.559 4.740 -0.187 0.000 0.177 22 N C 0.049 175.486 175.510 -0.121 0.000 1.018 22 N CA 2.097 54.931 53.050 -0.360 0.000 0.878 22 N CB 0.415 38.728 38.487 -0.290 0.000 0.997 22 N HN 0.036 7.748 8.380 -0.912 0.121 0.433 23 F N -4.337 115.541 119.950 -0.120 0.000 2.653 23 F HA 0.245 4.739 4.527 -0.054 0.000 0.288 23 F C 0.691 176.453 175.800 -0.063 0.000 1.121 23 F CA -1.586 56.368 58.000 -0.076 0.000 1.384 23 F CB 0.106 39.066 39.000 -0.066 0.000 1.115 23 F HN -0.873 6.550 8.300 -1.462 0.000 0.599 24 I N 1.333 121.812 120.570 -0.151 0.000 3.194 24 I HA -0.419 3.790 4.170 0.065 0.000 0.283 24 I C -0.675 175.435 176.117 -0.011 0.000 1.199 24 I CA 1.046 62.302 61.300 -0.073 0.000 1.328 24 I CB 0.766 38.601 38.000 -0.274 0.000 1.404 24 I HN -0.689 7.248 8.210 -0.455 0.000 0.618 25 A N 1.827 124.709 122.820 0.103 0.000 1.429 25 A HA 0.141 4.490 4.320 0.048 0.000 0.212 25 A C -1.450 176.243 177.584 0.181 0.000 1.863 25 A CA 0.193 52.290 52.037 0.100 0.000 1.494 25 A CB 0.958 20.009 19.000 0.087 0.000 1.413 25 A HN 0.193 8.463 8.150 0.200 0.000 0.338 26 A N -1.637 121.315 122.820 0.220 0.000 2.869 26 A HA 0.562 4.953 4.320 0.119 0.000 0.244 26 A C -2.348 175.435 177.584 0.332 0.000 1.374 26 A CA -1.165 50.961 52.037 0.147 0.000 0.913 26 A CB 1.582 20.590 19.000 0.012 0.000 1.589 26 A HN -0.553 7.734 8.150 0.230 0.000 0.485 27 Y N -7.576 112.574 120.300 -0.251 0.000 2.972 27 Y HA 0.371 4.912 4.550 -0.261 -0.148 0.387 27 Y C -2.256 173.169 175.900 -0.792 0.000 1.212 27 Y CA -0.877 56.994 58.100 -0.382 0.000 1.147 27 Y CB 1.567 39.836 38.460 -0.319 0.000 1.561 27 Y HN -0.201 7.557 8.280 -0.869 0.000 0.454 28 F N -2.782 117.056 119.950 -0.185 0.000 2.708 28 F HA 0.148 4.539 4.527 -0.226 0.000 0.309 28 F C -1.800 173.933 175.800 -0.112 0.000 1.120 28 F CA -0.523 57.373 58.000 -0.174 0.000 0.978 28 F CB 5.076 43.978 39.000 -0.162 0.000 1.283 28 F HN -0.014 8.156 8.300 -0.217 0.000 0.439 29 E N 1.295 121.575 120.200 0.133 0.000 2.464 29 E HA 0.196 4.524 4.350 -0.036 0.000 0.260 29 E C -0.333 176.281 176.600 0.024 0.000 1.318 29 E CA -2.065 54.352 56.400 0.027 0.000 1.571 29 E CB -2.202 27.506 29.700 0.014 0.000 1.525 29 E HN 0.327 8.795 8.360 0.180 0.000 0.449 30 T N -1.432 113.142 114.554 0.033 0.000 11.211 30 T HA -0.438 3.981 4.350 0.008 -0.063 0.581 30 T C -0.713 173.988 174.700 0.002 0.000 1.288 30 T CA 1.903 64.006 62.100 0.005 0.000 3.104 30 T CB -0.921 67.930 68.868 -0.028 0.000 2.594 30 T HN -0.390 7.810 8.240 0.058 0.075 0.303 31 S N 0.256 115.950 115.700 -0.010 0.000 2.636 31 S HA 0.178 4.647 4.470 -0.001 0.000 0.268 31 S C -1.542 173.054 174.600 -0.007 0.000 1.159 31 S CA -0.502 57.693 58.200 -0.008 0.000 0.815 31 S CB 2.664 65.853 63.200 -0.019 0.000 1.130 31 S HN 0.054 8.353 8.310 -0.020 0.000 0.471 32 S N 1.965 117.663 115.700 -0.003 0.000 2.596 32 S HA 0.078 4.546 4.470 -0.005 0.000 0.262 32 S C 0.041 174.646 174.600 0.007 0.000 1.218 32 S CA 1.209 59.409 58.200 -0.001 0.000 0.998 32 S CB 0.238 63.439 63.200 0.001 0.000 1.060 32 S HN 0.122 8.430 8.310 -0.003 0.000 0.552 33 Q N -2.727 117.080 119.800 0.011 0.000 2.422 33 Q HA -0.286 4.067 4.340 0.021 0.000 0.245 33 Q C -1.817 174.206 176.000 0.039 0.000 0.922 33 Q CA 1.364 57.181 55.803 0.023 0.000 1.192 33 Q CB -1.352 27.400 28.738 0.023 0.000 1.641 33 Q HN 0.607 8.881 8.270 0.007 0.000 0.552 34 c N -7.412 111.202 118.600 0.023 0.000 2.382 34 c HA 0.034 4.627 4.570 0.039 0.000 0.306 34 c C -0.197 173.865 174.090 -0.048 0.000 1.104 34 c CA -2.516 53.823 56.329 0.018 0.000 0.706 34 c CB -0.812 41.739 42.510 0.069 0.000 1.708 34 c HN -0.281 7.896 8.230 0.007 0.058 0.761 35 S N 2.392 118.070 115.700 -0.036 0.000 3.555 35 S HA -0.322 4.123 4.470 -0.042 0.000 0.420 35 S C -0.288 174.257 174.600 -0.092 0.000 0.955 35 S CA 1.404 59.574 58.200 -0.050 0.000 1.808 35 S CB -0.286 62.893 63.200 -0.034 0.000 1.057 35 S HN 0.159 8.459 8.310 -0.016 0.000 0.617 36 K N 8.358 128.695 120.400 -0.105 0.000 2.164 36 K HA 0.514 4.729 4.320 -0.175 0.000 0.258 36 K C -0.898 175.649 176.600 -0.088 0.000 0.951 36 K CA -3.621 52.584 56.287 -0.138 0.000 0.844 36 K CB 0.342 32.742 32.500 -0.168 0.000 1.099 36 K HN -0.303 7.899 8.250 -0.080 0.000 0.435 37 P HA 0.005 4.375 4.420 -0.085 0.000 0.211 37 P C 0.188 177.393 177.300 -0.159 0.000 1.188 37 P CA 0.528 63.577 63.100 -0.086 0.000 0.904 37 P CB 0.527 32.200 31.700 -0.043 0.000 0.765 38 G N -0.433 108.222 108.800 -0.242 0.000 2.785 38 G HA2 -0.145 3.634 3.960 -0.548 0.000 0.256 38 G HA3 -0.145 3.294 3.960 -0.893 -0.016 0.256 38 G C -1.159 173.594 174.900 -0.245 0.000 1.248 38 G CA 0.128 44.933 45.100 -0.492 0.000 0.914 38 G HN -0.268 7.946 8.290 -0.127 0.000 0.580 39 V N -5.907 113.864 119.914 -0.239 0.000 3.001 39 V HA 0.449 4.520 4.120 -0.124 -0.025 0.314 39 V C -1.551 174.456 176.094 -0.146 0.000 1.099 39 V CA -3.359 58.820 62.300 -0.201 0.000 0.989 39 V CB 3.092 34.706 31.823 -0.348 0.000 1.040 39 V HN -0.364 7.716 8.190 -0.286 -0.061 0.434 40 I N 1.701 122.215 120.570 -0.094 0.000 2.488 40 I HA 0.107 4.373 4.170 0.161 0.000 0.299 40 I C -1.049 175.020 176.117 -0.081 0.000 0.984 40 I CA -0.156 61.175 61.300 0.052 0.000 1.250 40 I CB 2.277 40.360 38.000 0.137 0.000 1.389 40 I HN 0.030 8.113 8.210 -0.050 0.096 0.488 41 F N 2.518 122.657 119.950 0.315 0.000 2.671 41 F HA 0.149 4.876 4.527 0.334 0.000 0.373 41 F C -0.760 175.205 175.800 0.275 0.000 1.122 41 F CA -0.905 57.286 58.000 0.319 0.000 1.082 41 F CB 3.587 42.796 39.000 0.348 0.000 1.399 41 F HN 0.044 8.601 8.300 0.428 0.000 0.509 42 L N 0.115 121.651 121.223 0.520 0.000 2.448 42 L HA 0.255 4.769 4.340 0.291 0.000 0.257 42 L C -0.701 176.325 176.870 0.260 0.000 1.504 42 L CA -0.954 54.081 54.840 0.325 0.000 0.852 42 L CB 1.088 43.308 42.059 0.268 0.000 1.051 42 L HN 0.495 9.126 8.230 0.668 0.000 0.518 43 T N 1.870 116.572 114.554 0.248 0.000 2.905 43 T HA -0.127 4.390 4.350 0.183 -0.057 0.400 43 T C 1.198 175.993 174.700 0.158 0.000 1.098 43 T CA 0.213 62.433 62.100 0.200 0.000 1.095 43 T CB 0.830 69.826 68.868 0.213 0.000 1.281 43 T HN -0.038 8.368 8.240 0.277 0.000 0.515 44 K N -3.389 117.098 120.400 0.145 0.000 2.365 44 K HA -0.090 4.287 4.320 0.095 0.000 0.197 44 K C 1.062 177.706 176.600 0.074 0.000 1.042 44 K CA 1.027 57.374 56.287 0.099 0.000 0.987 44 K CB -0.469 32.084 32.500 0.088 0.000 0.779 44 K HN 0.196 8.554 8.250 0.180 0.000 0.484 45 R N -0.720 119.825 120.500 0.074 0.000 2.555 45 R HA 0.074 4.438 4.340 0.040 0.000 0.272 45 R C -0.851 175.491 176.300 0.069 0.000 1.089 45 R CA -1.120 55.012 56.100 0.053 0.000 1.126 45 R CB -1.264 29.056 30.300 0.034 0.000 1.250 45 R HN -0.705 7.582 8.270 0.091 0.038 0.551 46 S N -3.238 112.515 115.700 0.088 0.000 3.420 46 S HA -0.435 4.104 4.470 0.115 0.000 0.367 46 S C -1.048 173.613 174.600 0.102 0.000 1.063 46 S CA 1.821 60.079 58.200 0.096 0.000 1.073 46 S CB -0.853 62.390 63.200 0.072 0.000 0.905 46 S HN -0.256 8.001 8.310 0.093 0.109 0.485 47 R N -0.042 120.527 120.500 0.116 0.000 2.287 47 R HA 0.197 4.599 4.340 0.103 0.000 0.316 47 R C -0.768 175.632 176.300 0.167 0.000 1.050 47 R CA -1.439 54.732 56.100 0.118 0.000 0.983 47 R CB 0.605 30.961 30.300 0.093 0.000 1.140 47 R HN -0.899 7.413 8.270 0.121 0.031 0.528 48 Q N 4.063 123.972 119.800 0.182 0.000 2.369 48 Q HA -0.178 4.432 4.340 0.314 -0.083 0.295 48 Q C -0.687 175.468 176.000 0.259 0.000 1.075 48 Q CA 1.107 57.059 55.803 0.249 0.000 0.941 48 Q CB 0.390 29.256 28.738 0.213 0.000 1.260 48 Q HN 0.288 8.648 8.270 0.151 0.000 0.417 49 V N -0.002 120.122 119.914 0.351 0.000 3.398 49 V HA 0.116 4.388 4.120 0.253 0.000 0.298 49 V C -1.178 175.172 176.094 0.425 0.000 1.496 49 V CA -0.768 61.729 62.300 0.329 0.000 1.044 49 V CB 1.052 33.046 31.823 0.286 0.000 0.880 49 V HN 0.151 8.616 8.190 0.458 0.000 0.443 50 c N -3.096 115.780 118.600 0.460 0.000 0.168 50 c HA -0.306 4.588 4.570 0.335 -0.123 0.017 50 c C -1.062 173.371 174.090 0.573 0.000 0.171 50 c CA 0.971 57.575 56.329 0.459 0.000 0.499 50 c CB 0.079 42.910 42.510 0.535 0.000 3.212 50 c HN -0.137 8.348 8.230 0.425 0.000 1.118 51 A N 0.288 123.265 122.820 0.262 0.000 2.582 51 A HA 0.072 4.741 4.320 0.581 0.000 0.297 51 A C -2.564 174.700 177.584 -0.534 0.000 1.059 51 A CA -0.678 51.486 52.037 0.212 0.000 0.705 51 A CB 3.536 22.732 19.000 0.327 0.000 1.279 51 A HN -0.279 7.878 8.150 0.011 0.000 0.404 52 D N 1.058 121.234 120.400 -0.372 0.000 2.307 52 D HA -0.112 3.993 4.640 -0.891 0.000 0.234 52 D C -1.261 174.768 176.300 -0.451 0.000 1.308 52 D CA -0.248 53.459 54.000 -0.488 0.000 0.886 52 D CB 0.137 40.903 40.800 -0.056 0.000 1.202 52 D HN -0.018 8.417 8.370 0.107 0.000 0.479 53 P HA -0.047 4.212 4.420 -0.269 0.000 0.280 53 P C -0.885 176.285 177.300 -0.218 0.000 1.300 53 P CA 0.505 63.462 63.100 -0.239 0.000 0.785 53 P CB -0.042 31.573 31.700 -0.142 0.000 0.874 54 S N 2.247 117.791 115.700 -0.261 0.000 3.748 54 S HA -0.339 3.970 4.470 -0.269 0.000 0.329 54 S C -0.714 173.696 174.600 -0.317 0.000 1.104 54 S CA 0.969 59.016 58.200 -0.255 0.000 0.954 54 S CB -0.606 62.492 63.200 -0.170 0.000 0.910 54 S HN 0.323 8.464 8.310 -0.282 0.000 0.494 55 E N -0.343 119.568 120.200 -0.481 0.000 2.415 55 E HA -0.132 4.026 4.350 -0.319 0.000 0.263 55 E C 0.979 177.202 176.600 -0.629 0.000 0.995 55 E CA 0.392 56.425 56.400 -0.612 0.000 0.915 55 E CB 0.745 29.715 29.700 -1.217 0.000 0.951 55 E HN -0.736 7.308 8.360 -0.528 0.000 0.449 56 E N 6.288 126.302 120.200 -0.310 0.000 2.113 56 E HA -0.416 3.828 4.350 -0.177 0.000 0.210 56 E C 1.920 178.348 176.600 -0.286 0.000 1.040 56 E CA 3.719 60.009 56.400 -0.184 0.000 0.847 56 E CB 0.129 29.832 29.700 0.005 0.000 0.755 56 E HN 0.642 8.903 8.360 -0.164 0.000 0.459 57 W N -5.777 115.329 121.300 -0.324 0.000 2.402 57 W HA -0.113 4.206 4.660 -0.568 0.000 0.286 57 W C 1.156 176.849 176.519 -1.376 0.000 1.221 57 W CA 0.975 57.918 57.345 -0.671 0.000 1.257 57 W CB -1.416 27.834 29.460 -0.350 0.000 1.120 57 W HN 0.095 8.302 8.180 0.037 -0.005 0.551 58 V N 2.896 121.958 119.914 -1.420 0.000 2.229 58 V HA -0.494 3.176 4.120 -0.750 0.000 0.243 58 V C 2.632 178.352 176.094 -0.623 0.000 1.042 58 V CA 2.646 64.365 62.300 -0.968 0.000 1.000 58 V CB -0.343 30.968 31.823 -0.853 0.000 0.637 58 V HN -0.773 6.208 8.190 -1.846 0.101 0.446 59 Q N -2.314 117.178 119.800 -0.512 0.000 2.250 59 Q HA -0.528 3.647 4.340 -0.276 0.000 0.215 59 Q C 1.605 177.443 176.000 -0.270 0.000 1.002 59 Q CA 3.314 58.923 55.803 -0.323 0.000 0.910 59 Q CB -0.506 28.075 28.738 -0.263 0.000 0.939 59 Q HN -0.146 7.780 8.270 -0.572 0.000 0.416 60 K N -2.580 117.618 120.400 -0.336 0.000 2.007 60 K HA -0.252 4.019 4.320 -0.082 0.000 0.206 60 K C 2.303 178.924 176.600 0.034 0.000 1.047 60 K CA 2.510 58.716 56.287 -0.135 0.000 0.937 60 K CB -0.290 32.171 32.500 -0.065 0.000 0.718 60 K HN -0.640 7.280 8.250 -0.503 0.029 0.438 61 Y N -4.773 115.473 120.300 -0.090 0.000 2.092 61 Y HA -0.162 4.329 4.550 -0.099 0.000 0.282 61 Y C 2.334 178.041 175.900 -0.323 0.000 1.126 61 Y CA 0.248 58.288 58.100 -0.100 0.000 1.111 61 Y CB -1.270 37.228 38.460 0.062 0.000 0.987 61 Y HN -0.929 6.829 8.280 -0.764 0.064 0.489 62 V N -1.301 118.474 119.914 -0.232 0.000 2.982 62 V HA -0.405 2.875 4.120 -1.400 0.000 0.265 62 V C 1.102 176.944 176.094 -0.420 0.000 1.122 62 V CA 1.866 63.795 62.300 -0.619 0.000 1.143 62 V CB -1.010 30.593 31.823 -0.367 0.000 0.726 62 V HN -0.190 7.856 8.190 -0.081 0.095 0.507 63 S N -1.010 114.538 115.700 -0.254 0.000 2.393 63 S HA -0.485 3.899 4.470 -0.150 -0.005 0.234 63 S C 1.539 176.052 174.600 -0.144 0.000 1.064 63 S CA 3.165 61.267 58.200 -0.162 0.000 1.088 63 S CB -0.018 63.121 63.200 -0.102 0.000 0.939 63 S HN -0.474 7.599 8.310 -0.212 0.109 0.448 64 D N 0.531 120.829 120.400 -0.170 0.000 2.286 64 D HA -0.293 4.321 4.640 -0.042 0.000 0.197 64 D C 0.554 176.832 176.300 -0.036 0.000 1.015 64 D CA 3.229 57.183 54.000 -0.077 0.000 0.871 64 D CB 0.277 41.057 40.800 -0.033 0.000 1.044 64 D HN -0.634 7.596 8.370 -0.224 0.005 0.459 65 L N -1.189 120.035 121.223 0.002 0.000 2.321 65 L HA 0.154 4.511 4.340 0.028 0.000 0.272 65 L C -0.908 175.969 176.870 0.012 0.000 1.050 65 L CA -1.026 53.849 54.840 0.058 0.000 0.893 65 L CB 0.167 42.323 42.059 0.161 0.000 1.272 65 L HN -0.707 7.504 8.230 -0.031 0.000 0.435 66 E N 5.393 125.572 120.200 -0.035 0.000 2.127 66 E HA 0.065 4.370 4.350 -0.074 0.000 0.262 66 E C -0.038 176.541 176.600 -0.035 0.000 1.144 66 E CA -0.569 55.795 56.400 -0.059 0.000 1.144 66 E CB -0.361 29.290 29.700 -0.083 0.000 1.297 66 E HN 0.507 8.846 8.360 -0.034 0.000 0.469 67 L N 2.166 123.381 121.223 -0.012 0.000 2.562 67 L HA -0.372 3.966 4.340 -0.003 0.000 0.425 67 L C -1.065 175.804 176.870 -0.002 0.000 0.852 67 L CA 1.934 56.768 54.840 -0.010 0.000 3.307 67 L CB -1.125 40.918 42.059 -0.026 0.000 0.645 67 L HN -0.157 8.039 8.230 0.007 0.039 0.799 68 S N -0.579 115.117 115.700 -0.006 0.000 2.533 68 S HA -0.022 4.447 4.470 -0.003 0.000 0.282 68 S C -1.549 173.055 174.600 0.008 0.000 1.304 68 S CA 0.763 58.961 58.200 -0.002 0.000 1.063 68 S CB 1.028 64.223 63.200 -0.008 0.000 0.881 68 S HN -0.365 7.850 8.310 -0.014 0.086 0.493 69 A N 0.000 122.826 122.820 0.009 0.000 2.254 69 A HA 0.000 4.330 4.320 0.016 0.000 0.244 69 A CA 0.000 52.046 52.037 0.015 0.000 0.836 69 A CB 0.000 19.013 19.000 0.021 0.000 0.831 69 A HN 0.000 8.154 8.150 0.006 0.000 0.486