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_A 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 2.408 123.632 121.223 0.001 0.000 2.275 2 L HA 0.004 4.344 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 0.504 55.344 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 -0.605 122.214 122.820 -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 -0.962 51.073 52.037 -0.002 0.000 1.274 3 A CB -1.433 17.566 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 2.876 125.693 122.820 -0.005 0.000 2.327 4 A HA -0.025 4.291 4.320 -0.007 0.000 0.255 4 A C -0.885 176.693 177.584 -0.011 0.000 1.099 4 A CA -0.307 51.725 52.037 -0.008 0.000 0.801 4 A CB 0.542 19.537 19.000 -0.009 0.000 1.062 4 A HN -0.251 7.862 8.150 -0.004 0.035 0.496 5 D N -1.511 118.879 120.400 -0.017 0.000 2.895 5 D HA 0.100 4.730 4.640 -0.017 0.000 0.320 5 D C -1.122 175.159 176.300 -0.031 0.000 1.249 5 D CA -0.312 53.676 54.000 -0.020 0.000 0.997 5 D CB 0.360 41.150 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 -0.736 113.798 114.554 -0.034 0.000 0.541 6 T HA -0.156 4.167 4.350 -0.045 0.000 0.774 6 T C -1.490 173.183 174.700 -0.045 0.000 0.992 6 T CA -0.269 61.801 62.100 -0.049 0.000 4.077 6 T CB -0.602 68.220 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 1.561 116.107 114.554 -0.013 0.000 2.863 8 T HA -0.046 4.289 4.350 -0.025 0.000 0.299 8 T C -0.676 174.029 174.700 0.008 0.000 0.973 8 T CA -0.041 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 6.916 129.714 122.820 -0.037 0.000 2.492 9 A HA 0.008 4.334 4.320 0.011 0.000 0.254 9 A C -1.348 176.250 177.584 0.023 0.000 1.091 9 A CA 0.541 52.563 52.037 -0.025 0.000 0.768 9 A CB 0.857 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 0.905 119.564 118.600 0.100 0.000 2.686 10 c HA 0.171 4.749 4.570 0.013 0.000 0.318 10 c C -0.823 173.338 174.090 0.117 0.000 1.160 10 c CA -1.275 55.099 56.329 0.076 0.000 1.396 10 c CB 1.921 44.490 42.510 0.098 0.000 1.924 10 c HN -0.065 8.251 8.230 0.143 0.000 0.471 11 c N 3.912 122.539 118.600 0.044 0.000 2.492 11 c HA 0.176 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 1.117 57.549 56.329 0.172 0.000 1.626 11 c CB -2.153 40.505 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 5.055 125.070 119.950 0.108 0.000 2.749 12 F HA 0.011 4.563 4.527 0.042 0.000 0.300 12 F C -0.241 175.493 175.800 -0.111 0.000 1.103 12 F CA 0.436 58.450 58.000 0.022 0.000 1.342 12 F CB 1.131 40.136 39.000 0.008 0.000 1.098 12 F HN -0.063 8.465 8.300 0.381 0.000 0.586 13 S N -2.318 113.377 115.700 -0.008 0.000 2.590 13 S HA 0.124 4.203 4.470 -0.652 0.000 0.286 13 S C -1.769 172.733 174.600 -0.163 0.000 1.147 13 S CA -0.374 57.654 58.200 -0.288 0.000 0.963 13 S CB 1.781 64.939 63.200 -0.071 0.000 1.124 13 S HN -0.508 7.845 8.310 0.150 0.046 0.458 14 Y N 2.587 122.971 120.300 0.139 0.000 2.612 14 Y HA 0.642 5.411 4.550 0.191 -0.105 0.334 14 Y C -0.102 175.891 175.900 0.155 0.000 1.227 14 Y CA -2.340 55.865 58.100 0.176 0.000 1.356 14 Y CB 0.885 39.475 38.460 0.217 0.000 1.534 14 Y HN -0.105 7.369 8.280 -1.343 0.000 0.576 15 T N -0.631 114.131 114.554 0.347 0.000 2.936 15 T HA 0.223 4.659 4.350 0.143 0.000 0.282 15 T C 0.461 175.271 174.700 0.184 0.000 1.003 15 T CA -1.776 60.442 62.100 0.197 0.000 1.005 15 T CB 1.109 70.066 68.868 0.148 0.000 1.097 15 T HN 0.092 8.600 8.240 0.445 0.000 0.532 16 S N 1.035 116.801 115.700 0.109 0.000 2.356 16 S HA -0.069 4.478 4.470 0.128 0.000 0.219 16 S C 0.287 174.913 174.600 0.042 0.000 1.036 16 S CA 1.539 59.793 58.200 0.090 0.000 0.965 16 S CB 0.261 63.496 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 0.476 120.977 120.500 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 0.374 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 4.469 124.026 119.800 -0.405 0.000 2.527 18 Q HA -0.076 3.673 4.340 -0.984 0.000 0.189 18 Q C -0.420 175.152 176.000 -0.715 0.000 1.116 18 Q CA -1.126 54.082 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 8.276 8.270 -0.346 0.000 0.649 19 I N -4.881 115.086 120.570 -1.005 0.000 2.542 19 I HA 0.390 4.395 4.170 -0.275 0.000 0.278 19 I C -2.370 173.391 176.117 -0.593 0.000 1.069 19 I CA -3.556 57.428 61.300 -0.526 0.000 1.100 19 I CB -0.020 37.817 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 4.492 4.420 0.064 0.000 0.280 20 P C 0.333 177.079 177.300 -0.923 0.000 1.278 20 P CA -0.922 61.877 63.100 -0.501 0.000 0.787 20 P CB 1.452 32.887 31.700 -0.442 0.000 1.163 21 Q N -2.062 117.146 119.800 -0.988 0.000 2.431 21 Q HA -0.187 3.585 4.340 -0.947 0.000 0.210 21 Q C -0.182 175.505 176.000 -0.522 0.000 0.958 21 Q CA 1.309 56.597 55.803 -0.859 0.000 0.957 21 Q CB -0.816 27.509 28.738 -0.688 0.000 1.007 21 Q HN 0.267 8.094 8.270 -0.739 0.000 0.511 22 N N -2.498 115.817 118.700 -0.642 0.000 2.336 22 N HA -0.069 4.559 4.740 -0.186 0.000 0.177 22 N C 0.051 175.488 175.510 -0.121 0.000 1.018 22 N CA 2.098 54.933 53.050 -0.359 0.000 0.878 22 N CB 0.414 38.727 38.487 -0.289 0.000 0.997 22 N HN 0.036 7.748 8.380 -0.911 0.121 0.433 23 F N -4.333 115.545 119.950 -0.120 0.000 2.653 23 F HA 0.244 4.739 4.527 -0.054 0.000 0.288 23 F C 0.693 176.456 175.800 -0.063 0.000 1.121 23 F CA -1.584 56.371 58.000 -0.075 0.000 1.384 23 F CB 0.106 39.066 39.000 -0.066 0.000 1.115 23 F HN -0.873 6.551 8.300 -1.461 0.000 0.599 24 I N 1.331 121.811 120.570 -0.151 0.000 3.194 24 I HA -0.419 3.790 4.170 0.065 0.000 0.283 24 I C -0.676 175.435 176.117 -0.011 0.000 1.199 24 I CA 1.045 62.301 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 -0.454 0.000 0.618 25 A N 1.840 124.721 122.820 0.102 0.000 1.429 25 A HA 0.141 4.490 4.320 0.048 0.000 0.212 25 A C -1.449 176.244 177.584 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 20.010 19.000 0.086 0.000 1.413 25 A HN 0.194 8.464 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 0.331 0.000 1.374 26 A CA -1.164 50.961 52.037 0.147 0.000 0.913 26 A CB 1.582 20.589 19.000 0.012 0.000 1.589 26 A HN -0.554 7.734 8.150 0.229 0.000 0.485 27 Y N -7.577 112.572 120.300 -0.251 0.000 2.972 27 Y HA 0.371 4.912 4.550 -0.261 -0.148 0.387 27 Y C -2.255 173.170 175.900 -0.791 0.000 1.212 27 Y CA -0.878 56.993 58.100 -0.381 0.000 1.147 27 Y CB 1.566 39.835 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 -2.788 117.051 119.950 -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 -0.520 57.376 58.000 -0.174 0.000 0.978 28 F CB 5.074 43.977 39.000 -0.162 0.000 1.283 28 F HN -0.015 8.155 8.300 -0.217 0.000 0.439 29 E N 1.299 121.579 120.200 0.133 0.000 2.464 29 E HA 0.196 4.524 4.350 -0.036 0.000 0.260 29 E C -0.332 176.282 176.600 0.024 0.000 1.318 29 E CA -2.064 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 -1.431 113.143 114.554 0.033 0.000 11.211 30 T HA -0.437 3.981 4.350 0.008 -0.063 0.581 30 T C -0.714 173.987 174.700 0.002 0.000 1.288 30 T CA 1.902 64.005 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 0.259 115.953 115.700 -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 0.055 8.353 8.310 -0.019 0.000 0.471 32 S N 1.966 117.665 115.700 -0.003 0.000 2.596 32 S HA 0.079 4.546 4.470 -0.005 0.000 0.262 32 S C 0.041 174.646 174.600 0.008 0.000 1.218 32 S CA 1.208 59.407 58.200 -0.000 0.000 0.998 32 S CB 0.238 63.439 63.200 0.001 0.000 1.060 32 S HN 0.122 8.431 8.310 -0.002 0.000 0.552 33 Q N -2.730 117.077 119.800 0.011 0.000 2.422 33 Q HA -0.286 4.067 4.340 0.021 0.000 0.245 33 Q C -1.818 174.206 176.000 0.039 0.000 0.922 33 Q CA 1.365 57.182 55.803 0.023 0.000 1.192 33 Q CB -1.351 27.401 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 -7.409 111.205 118.600 0.023 0.000 2.382 34 c HA 0.034 4.628 4.570 0.039 0.000 0.306 34 c C -0.196 173.865 174.090 -0.048 0.000 1.104 34 c CA -2.518 53.822 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 7.895 8.230 0.007 0.058 0.761 35 S N 2.395 118.074 115.700 -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 1.405 59.575 58.200 -0.050 0.000 1.808 35 S CB -0.286 62.894 63.200 -0.034 0.000 1.057 35 S HN 0.158 8.459 8.310 -0.016 0.000 0.617 36 K N 8.357 128.694 120.400 -0.105 0.000 2.164 36 K HA 0.514 4.730 4.320 -0.175 0.000 0.258 36 K C -0.899 175.648 176.600 -0.088 0.000 0.951 36 K CA -3.621 52.583 56.287 -0.138 0.000 0.844 36 K CB 0.344 32.744 32.500 -0.167 0.000 1.099 36 K HN -0.304 7.899 8.250 -0.080 0.000 0.435 37 P HA 0.006 4.375 4.420 -0.085 0.000 0.211 37 P C 0.188 177.393 177.300 -0.159 0.000 1.183 37 P CA 0.527 63.575 63.100 -0.086 0.000 0.901 37 P CB 0.527 32.201 31.700 -0.044 0.000 0.762 38 G N -0.430 108.225 108.800 -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 -0.894 -0.016 0.256 38 G C -1.161 173.592 174.900 -0.245 0.000 1.248 38 G CA 0.128 44.933 45.100 -0.492 0.000 0.914 38 G HN -0.269 7.945 8.290 -0.127 0.000 0.580 39 V N -5.899 113.871 119.914 -0.239 0.000 3.001 39 V HA 0.449 4.519 4.120 -0.124 -0.025 0.314 39 V C -1.551 174.455 176.094 -0.146 0.000 1.099 39 V CA -3.357 58.822 62.300 -0.201 0.000 0.989 39 V CB 3.091 34.705 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 1.716 122.230 120.570 -0.093 0.000 2.488 40 I HA 0.106 4.372 4.170 0.160 0.000 0.299 40 I C -1.048 175.021 176.117 -0.081 0.000 0.984 40 I CA -0.153 61.178 61.300 0.052 0.000 1.250 40 I CB 2.274 40.357 38.000 0.137 0.000 1.389 40 I HN 0.030 8.114 8.210 -0.050 0.096 0.488 41 F N 2.512 122.651 119.950 0.315 0.000 2.671 41 F HA 0.149 4.876 4.527 0.334 0.000 0.373 41 F C -0.756 175.209 175.800 0.275 0.000 1.122 41 F CA -0.904 57.288 58.000 0.319 0.000 1.082 41 F CB 3.585 42.794 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 0.114 121.649 121.223 0.520 0.000 2.448 42 L HA 0.255 4.769 4.340 0.290 0.000 0.257 42 L C -0.701 176.326 176.870 0.260 0.000 1.504 42 L CA -0.955 54.080 54.840 0.325 0.000 0.852 42 L CB 1.083 43.303 42.059 0.268 0.000 1.051 42 L HN 0.496 9.127 8.230 0.668 0.000 0.518 43 T N 1.863 116.566 114.554 0.248 0.000 2.914 43 T HA -0.128 4.389 4.350 0.183 -0.057 0.412 43 T C 1.197 175.992 174.700 0.158 0.000 1.085 43 T CA 0.219 62.439 62.100 0.200 0.000 1.115 43 T CB 0.830 69.826 68.868 0.213 0.000 1.248 43 T HN -0.039 8.367 8.240 0.277 0.000 0.513 44 K N -3.390 117.097 120.400 0.145 0.000 2.365 44 K HA -0.090 4.287 4.320 0.095 0.000 0.197 44 K C 1.063 177.708 176.600 0.074 0.000 1.042 44 K CA 1.028 57.374 56.287 0.099 0.000 0.987 44 K CB -0.470 32.082 32.500 0.088 0.000 0.779 44 K HN 0.197 8.554 8.250 0.180 0.000 0.484 45 R N -0.724 119.821 120.500 0.074 0.000 2.555 45 R HA 0.073 4.437 4.340 0.040 0.000 0.272 45 R C -0.850 175.491 176.300 0.069 0.000 1.089 45 R CA -1.117 55.014 56.100 0.053 0.000 1.126 45 R CB -1.262 29.058 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 -3.246 112.506 115.700 0.088 0.000 3.420 46 S HA -0.435 4.104 4.470 0.115 0.000 0.367 46 S C -1.049 173.612 174.600 0.102 0.000 1.063 46 S CA 1.821 60.079 58.200 0.096 0.000 1.073 46 S CB -0.854 62.389 63.200 0.072 0.000 0.905 46 S HN -0.257 8.000 8.310 0.093 0.109 0.485 47 R N -0.042 120.528 120.500 0.116 0.000 2.287 47 R HA 0.197 4.599 4.340 0.103 0.000 0.316 47 R C -0.768 175.633 176.300 0.167 0.000 1.050 47 R CA -1.438 54.732 56.100 0.118 0.000 0.983 47 R CB 0.608 30.963 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 4.068 123.977 119.800 0.182 0.000 2.369 48 Q HA -0.178 4.433 4.340 0.313 -0.083 0.295 48 Q C -0.688 175.468 176.000 0.259 0.000 1.075 48 Q CA 1.105 57.058 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 8.649 8.270 0.151 0.000 0.417 49 V N -0.005 120.120 119.914 0.351 0.000 3.398 49 V HA 0.116 4.388 4.120 0.253 0.000 0.298 49 V C -1.177 175.172 176.094 0.425 0.000 1.496 49 V CA -0.768 61.729 62.300 0.329 0.000 1.044 49 V CB 1.051 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 -3.096 115.779 118.600 0.459 0.000 0.168 50 c HA -0.306 4.588 4.570 0.335 -0.123 0.017 50 c C -1.062 173.372 174.090 0.573 0.000 0.171 50 c CA 0.971 57.575 56.329 0.459 0.000 0.499 50 c CB 0.078 42.909 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 0.291 123.268 122.820 0.262 0.000 2.582 51 A HA 0.072 4.741 4.320 0.581 0.000 0.297 51 A C -2.564 174.699 177.584 -0.534 0.000 1.059 51 A CA -0.679 51.485 52.037 0.212 0.000 0.705 51 A CB 3.537 22.733 19.000 0.326 0.000 1.279 51 A HN -0.278 7.878 8.150 0.011 0.000 0.404 52 D N 1.058 121.234 120.400 -0.373 0.000 2.307 52 D HA -0.112 3.994 4.640 -0.889 0.000 0.234 52 D C -1.261 174.768 176.300 -0.451 0.000 1.308 52 D CA -0.247 53.460 54.000 -0.488 0.000 0.886 52 D CB 0.138 40.904 40.800 -0.056 0.000 1.202 52 D HN -0.019 8.415 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 -0.885 176.284 177.300 -0.218 0.000 1.300 53 P CA 0.504 63.460 63.100 -0.239 0.000 0.785 53 P CB -0.043 31.572 31.700 -0.142 0.000 0.874 54 S N 2.248 117.792 115.700 -0.261 0.000 3.812 54 S HA -0.339 3.970 4.470 -0.269 0.000 0.341 54 S C -0.715 173.695 174.600 -0.317 0.000 1.057 54 S CA 0.969 59.016 58.200 -0.255 0.000 1.015 54 S CB -0.606 62.492 63.200 -0.170 0.000 0.893 54 S HN 0.323 8.463 8.310 -0.282 0.000 0.476 55 E N -0.341 119.570 120.200 -0.481 0.000 2.415 55 E HA -0.132 4.027 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 0.389 56.422 56.400 -0.612 0.000 0.915 55 E CB 0.747 29.716 29.700 -1.217 0.000 0.951 55 E HN -0.736 7.307 8.360 -0.528 0.000 0.449 56 E N 6.286 126.300 120.200 -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 3.720 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 0.641 8.903 8.360 -0.164 0.000 0.459 57 W N -5.770 115.336 121.300 -0.324 0.000 2.402 57 W HA -0.113 4.206 4.660 -0.569 0.000 0.286 57 W C 1.155 176.848 176.519 -1.377 0.000 1.221 57 W CA 0.974 57.916 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 0.094 8.302 8.180 0.038 -0.005 0.551 58 V N 2.900 121.961 119.914 -1.421 0.000 2.229 58 V HA -0.494 3.175 4.120 -0.750 0.000 0.243 58 V C 2.631 178.351 176.094 -0.623 0.000 1.042 58 V CA 2.650 64.370 62.300 -0.968 0.000 1.000 58 V CB -0.344 30.967 31.823 -0.853 0.000 0.637 58 V HN -0.777 6.203 8.190 -1.847 0.101 0.446 59 Q N -2.320 117.173 119.800 -0.512 0.000 2.250 59 Q HA -0.528 3.646 4.340 -0.276 0.000 0.215 59 Q C 1.608 177.446 176.000 -0.270 0.000 1.002 59 Q CA 3.315 58.924 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 -0.148 7.779 8.270 -0.572 0.000 0.416 60 K N -2.579 117.620 120.400 -0.335 0.000 2.007 60 K HA -0.252 4.019 4.320 -0.082 0.000 0.206 60 K C 2.304 178.924 176.600 0.035 0.000 1.047 60 K CA 2.510 58.716 56.287 -0.134 0.000 0.937 60 K CB -0.291 32.170 32.500 -0.065 0.000 0.718 60 K HN -0.641 7.279 8.250 -0.503 0.028 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 2.334 178.040 175.900 -0.323 0.000 1.126 61 Y CA 0.249 58.289 58.100 -0.100 0.000 1.111 61 Y CB -1.270 37.227 38.460 0.062 0.000 0.987 61 Y HN -0.929 6.830 8.280 -0.762 0.064 0.489 62 V N -1.299 118.475 119.914 -0.232 0.000 2.982 62 V HA -0.405 2.875 4.120 -1.400 0.000 0.265 62 V C 1.104 176.945 176.094 -0.420 0.000 1.122 62 V CA 1.868 63.797 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 -0.191 7.855 8.190 -0.080 0.095 0.507 63 S N -1.009 114.538 115.700 -0.254 0.000 2.393 63 S HA -0.486 3.899 4.470 -0.150 -0.005 0.234 63 S C 1.538 176.051 174.600 -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 -0.101 0.000 0.939 63 S HN -0.476 7.598 8.310 -0.212 0.109 0.448 64 D N 0.530 120.829 120.400 -0.170 0.000 2.286 64 D HA -0.293 4.321 4.640 -0.042 0.000 0.197 64 D C 0.554 176.833 176.300 -0.036 0.000 1.015 64 D CA 3.228 57.182 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 0.006 0.459 65 L N -1.190 120.034 121.223 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 -1.025 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 -0.708 7.504 8.230 -0.031 0.000 0.435 66 E N 5.394 125.573 120.200 -0.035 0.000 2.127 66 E HA 0.065 4.371 4.350 -0.074 0.000 0.262 66 E C -0.040 176.540 176.600 -0.035 0.000 1.144 66 E CA -0.571 55.794 56.400 -0.058 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 2.154 123.369 121.223 -0.012 0.000 2.562 67 L HA -0.372 3.966 4.340 -0.003 0.000 0.425 67 L C -1.067 175.802 176.870 -0.002 0.000 0.852 67 L CA 1.932 56.766 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 -0.578 115.119 115.700 -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 7.851 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