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 1go5_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAPTPSSSPV PTLSPEQQEM LQAFSTQSGM NLEWSQKCLQ DNNWDYTRSA DATA SEQUENCE QAFTHLKAKG EIPEVAFMK 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 2 P HA 0.000 4.419 4.420 -0.001 0.000 0.000 2 P C 0.000 177.299 177.300 -0.001 0.000 0.000 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.000 3 A N 3.971 126.790 122.820 -0.001 0.000 2.515 3 A HA 0.295 4.614 4.320 -0.001 0.000 0.292 3 A C -2.490 175.093 177.584 -0.001 0.000 1.065 3 A CA -0.429 51.607 52.037 -0.001 0.000 0.641 3 A CB 0.140 19.139 19.000 -0.001 0.000 1.306 3 A HN -0.386 7.763 8.150 -0.001 0.000 0.441 4 P HA -0.167 4.252 4.420 -0.001 0.000 0.216 4 P C -0.279 177.020 177.300 -0.002 0.000 1.150 4 P CA 1.788 64.887 63.100 -0.001 0.000 0.843 4 P CB 0.223 31.922 31.700 -0.001 0.000 0.787 5 T N -4.011 110.542 114.554 -0.002 0.000 2.781 5 T HA -0.071 4.278 4.350 -0.003 0.000 0.252 5 T C -0.982 173.717 174.700 -0.003 0.000 1.039 5 T CA 1.933 64.032 62.100 -0.002 0.000 1.147 5 T CB -2.042 66.825 68.868 -0.003 0.000 0.865 5 T HN -0.497 7.726 8.240 -0.002 0.016 0.423 6 P HA 0.149 4.567 4.420 -0.003 0.000 0.225 6 P C -1.896 175.403 177.300 -0.002 0.000 1.813 6 P CA -0.331 62.768 63.100 -0.002 0.000 1.013 6 P CB -1.808 29.890 31.700 -0.002 0.000 1.961 7 S N 1.855 117.554 115.700 -0.002 0.000 2.584 7 S HA -0.044 4.425 4.470 -0.002 0.000 0.280 7 S C -1.254 173.345 174.600 -0.002 0.000 1.162 7 S CA 0.439 58.638 58.200 -0.002 0.000 0.951 7 S CB 1.394 64.593 63.200 -0.001 0.000 1.108 7 S HN -0.333 7.926 8.310 -0.002 0.050 0.464 8 S N 5.231 120.930 115.700 -0.002 0.000 3.697 8 S HA -0.213 4.256 4.470 -0.002 0.000 0.638 8 S C -2.041 172.557 174.600 -0.003 0.000 2.176 8 S CA 0.674 58.873 58.200 -0.002 0.000 2.349 8 S CB -0.644 62.554 63.200 -0.002 0.000 0.329 8 S HN -0.035 8.274 8.310 -0.002 0.000 1.794 9 S N -0.275 115.423 115.700 -0.003 0.000 2.479 9 S HA 0.334 4.801 4.470 -0.005 0.000 0.169 9 S C -2.182 172.415 174.600 -0.005 0.000 1.181 9 S CA -1.080 57.117 58.200 -0.004 0.000 1.169 9 S CB 0.422 63.619 63.200 -0.005 0.000 1.384 9 S HN -0.049 8.260 8.310 -0.003 0.000 0.412 10 P HA -0.016 4.402 4.420 -0.004 0.000 0.271 10 P C -2.062 175.233 177.300 -0.007 0.000 1.233 10 P CA 0.317 63.414 63.100 -0.005 0.000 0.795 10 P CB 0.462 32.159 31.700 -0.004 0.000 0.936 11 V N -3.329 116.581 119.914 -0.007 0.000 3.278 11 V HA 0.243 4.356 4.120 -0.011 0.000 0.288 11 V C -2.253 173.834 176.094 -0.011 0.000 1.514 11 V CA -3.207 59.087 62.300 -0.010 0.000 1.051 11 V CB -0.161 31.655 31.823 -0.012 0.000 1.163 11 V HN -0.290 7.897 8.190 -0.006 0.000 0.458 12 P HA 0.172 4.583 4.420 -0.014 0.000 0.269 12 P C -0.972 176.319 177.300 -0.016 0.000 1.211 12 P CA 0.085 63.174 63.100 -0.018 0.000 0.781 12 P CB 0.741 32.424 31.700 -0.028 0.000 0.877 13 T N -0.232 114.316 114.554 -0.010 0.000 3.040 13 T HA 0.029 4.378 4.350 -0.001 0.000 0.252 13 T C 0.303 174.995 174.700 -0.013 0.000 1.064 13 T CA 0.812 62.912 62.100 0.000 0.000 1.110 13 T CB 0.135 69.016 68.868 0.020 0.000 0.921 13 T HN -0.086 8.149 8.240 -0.008 0.000 0.480 14 L N 0.042 121.244 121.223 -0.034 0.000 2.365 14 L HA 0.212 4.480 4.340 -0.120 0.000 0.267 14 L C -1.744 175.043 176.870 -0.139 0.000 1.033 14 L CA -0.581 54.198 54.840 -0.102 0.000 0.802 14 L CB 1.316 43.321 42.059 -0.091 0.000 1.267 14 L HN -0.519 7.695 8.230 -0.026 0.000 0.457 15 S N 0.337 115.901 115.700 -0.226 0.000 2.819 15 S HA 0.366 4.753 4.470 -0.139 0.000 0.299 15 S C -1.820 172.634 174.600 -0.244 0.000 1.192 15 S CA -1.532 56.555 58.200 -0.188 0.000 0.847 15 S CB 1.218 64.329 63.200 -0.150 0.000 1.224 15 S HN -0.202 7.901 8.310 -0.345 0.000 0.537 16 P HA -0.218 4.111 4.420 -0.152 0.000 0.219 16 P C 0.928 178.082 177.300 -0.242 0.000 1.144 16 P CA 2.299 65.297 63.100 -0.171 0.000 0.806 16 P CB 0.072 31.705 31.700 -0.111 0.000 0.771 17 E N -2.002 118.011 120.200 -0.312 0.000 2.208 17 E HA -0.443 3.775 4.350 -0.220 0.000 0.202 17 E C 1.879 178.101 176.600 -0.630 0.000 1.014 17 E CA 2.854 59.016 56.400 -0.395 0.000 0.819 17 E CB -1.018 28.404 29.700 -0.464 0.000 0.735 17 E HN 0.407 8.549 8.360 -0.278 0.051 0.469 18 Q N -0.752 118.526 119.800 -0.870 0.000 1.975 18 Q HA -0.439 2.454 4.340 -2.410 0.000 0.205 18 Q C 2.208 178.062 176.000 -0.244 0.000 0.990 18 Q CA 3.275 58.477 55.803 -1.002 0.000 0.845 18 Q CB -0.149 28.247 28.738 -0.570 0.000 0.913 18 Q HN -0.183 7.623 8.270 -0.703 0.042 0.420 19 Q N -1.668 118.047 119.800 -0.141 0.000 2.291 19 Q HA -0.280 4.088 4.340 0.047 0.000 0.205 19 Q C 2.866 178.885 176.000 0.031 0.000 0.970 19 Q CA 2.719 58.516 55.803 -0.011 0.000 0.876 19 Q CB -0.148 28.575 28.738 -0.025 0.000 0.935 19 Q HN -0.259 7.894 8.270 -0.196 0.000 0.455 20 E N -0.548 119.645 120.200 -0.011 0.000 2.150 20 E HA -0.231 4.135 4.350 0.025 0.000 0.193 20 E C 1.127 177.812 176.600 0.142 0.000 0.985 20 E CA 2.627 59.045 56.400 0.030 0.000 0.814 20 E CB 0.041 29.730 29.700 -0.019 0.000 0.752 20 E HN -0.385 7.782 8.360 -0.097 0.135 0.466 21 M N -2.074 117.687 119.600 0.268 0.000 2.749 21 M HA -0.064 4.762 4.480 0.577 0.000 0.240 21 M C 2.050 178.661 176.300 0.519 0.000 1.285 21 M CA 2.285 57.916 55.300 0.551 0.000 1.267 21 M CB 1.219 34.308 32.600 0.815 0.000 1.184 21 M HN -0.667 7.600 8.290 0.183 0.133 0.526 22 L N -1.670 119.833 121.223 0.466 0.000 2.195 22 L HA -0.585 3.856 4.340 0.168 0.000 0.225 22 L C 1.938 178.954 176.870 0.244 0.000 1.096 22 L CA 3.305 58.313 54.840 0.281 0.000 0.814 22 L CB -0.456 41.739 42.059 0.226 0.000 0.901 22 L HN 0.076 8.690 8.230 0.640 0.000 0.446 23 Q N -1.310 118.624 119.800 0.223 0.000 1.967 23 Q HA -0.429 3.996 4.340 0.142 0.000 0.202 23 Q C 1.657 177.789 176.000 0.219 0.000 0.985 23 Q CA 3.076 58.985 55.803 0.178 0.000 0.839 23 Q CB -0.373 28.445 28.738 0.134 0.000 0.906 23 Q HN -0.573 7.807 8.270 0.219 0.021 0.423 24 A N -2.649 120.350 122.820 0.298 0.000 2.168 24 A HA -0.143 4.320 4.320 0.238 0.000 0.215 24 A C 0.988 178.788 177.584 0.361 0.000 1.152 24 A CA 1.758 54.005 52.037 0.350 0.000 0.716 24 A CB -0.726 18.511 19.000 0.395 0.000 0.794 24 A HN -0.260 8.078 8.150 0.313 0.000 0.465 25 F N -1.195 118.830 119.950 0.127 0.000 2.473 25 F HA -0.214 4.111 4.527 -0.337 0.000 0.294 25 F C 0.689 176.408 175.800 -0.135 0.000 1.103 25 F CA 1.742 59.645 58.000 -0.162 0.000 1.442 25 F CB 1.232 40.091 39.000 -0.235 0.000 1.097 25 F HN -0.161 8.224 8.300 0.444 0.181 0.547 26 S N -0.379 115.452 115.700 0.219 0.000 2.348 26 S HA -0.264 4.430 4.470 0.119 -0.152 0.221 26 S C 1.369 176.030 174.600 0.101 0.000 1.033 26 S CA 2.960 61.241 58.200 0.135 0.000 1.010 26 S CB 0.236 63.510 63.200 0.123 0.000 0.891 26 S HN -0.386 7.962 8.310 0.241 0.106 0.442 27 T N -2.553 112.063 114.554 0.102 0.000 3.160 27 T HA -0.065 4.353 4.350 0.114 0.000 0.257 27 T C 0.939 175.683 174.700 0.072 0.000 1.147 27 T CA 0.459 62.618 62.100 0.098 0.000 1.064 27 T CB 0.286 69.210 68.868 0.095 0.000 0.949 27 T HN -0.484 7.827 8.240 0.119 0.000 0.526 28 Q N 1.677 121.473 119.800 -0.007 0.000 1.967 28 Q HA -0.248 4.048 4.340 -0.072 0.000 0.210 28 Q C 1.280 177.319 176.000 0.065 0.000 1.005 28 Q CA 2.393 58.136 55.803 -0.100 0.000 0.862 28 Q CB -0.397 28.008 28.738 -0.554 0.000 0.939 28 Q HN -0.786 7.311 8.270 -0.033 0.153 0.417 29 S N -4.324 111.552 115.700 0.292 0.000 2.855 29 S HA 0.124 4.668 4.470 0.123 0.000 0.249 29 S C -0.891 173.957 174.600 0.413 0.000 1.033 29 S CA -0.443 57.927 58.200 0.283 0.000 1.038 29 S CB 0.907 64.137 63.200 0.050 0.000 0.960 29 S HN -0.029 8.514 8.310 0.389 0.000 0.548 30 G N -0.684 108.353 108.800 0.394 0.000 2.184 30 G HA2 -0.360 3.916 3.960 0.527 0.000 0.206 30 G HA3 -0.360 3.775 3.960 0.292 0.000 0.206 30 G C -1.279 173.897 174.900 0.461 0.000 0.995 30 G CA 0.138 45.507 45.100 0.448 0.000 0.651 30 G HN -0.732 7.667 8.290 0.282 0.060 0.511 31 M N -1.235 118.543 119.600 0.297 0.000 2.219 31 M HA -0.122 4.162 4.480 -0.326 0.000 0.307 31 M C -1.106 175.180 176.300 -0.023 0.000 1.116 31 M CA 0.244 55.482 55.300 -0.103 0.000 1.181 31 M CB 0.860 33.174 32.600 -0.477 0.000 1.410 31 M HN -0.906 7.577 8.290 0.405 0.051 0.454 32 N N -1.079 117.612 118.700 -0.015 0.000 2.452 32 N HA -0.056 4.745 4.740 0.103 0.000 0.296 32 N C -0.426 175.161 175.510 0.129 0.000 1.304 32 N CA -0.103 53.030 53.050 0.138 0.000 0.956 32 N CB 1.169 39.869 38.487 0.355 0.000 1.106 32 N HN 0.012 8.339 8.380 -0.089 0.000 0.555 33 L N -2.025 119.267 121.223 0.116 0.000 2.791 33 L HA 0.243 4.621 4.340 0.064 0.000 0.239 33 L C -0.520 176.348 176.870 -0.004 0.000 1.203 33 L CA -0.229 54.646 54.840 0.059 0.000 1.002 33 L CB -0.994 41.098 42.059 0.055 0.000 1.295 33 L HN 0.361 8.673 8.230 0.136 0.000 0.504 34 E N -4.323 115.853 120.200 -0.040 0.000 2.614 34 E HA 0.069 4.319 4.350 -0.166 0.000 0.201 34 E C 0.301 176.721 176.600 -0.300 0.000 0.889 34 E CA 0.664 56.926 56.400 -0.229 0.000 1.564 34 E CB -0.156 29.303 29.700 -0.403 0.000 1.623 34 E HN -0.263 8.059 8.360 0.085 0.088 0.898 35 W N -0.644 120.550 121.300 -0.177 0.000 2.658 35 W HA 0.085 4.638 4.660 -0.180 0.000 0.263 35 W C 1.514 177.832 176.519 -0.334 0.000 1.274 35 W CA 1.511 58.726 57.345 -0.217 0.000 1.343 35 W CB -0.233 29.102 29.460 -0.209 0.000 1.106 35 W HN -0.130 8.182 8.180 0.220 0.000 0.615 36 S N -0.613 114.990 115.700 -0.162 0.000 2.402 36 S HA -0.375 3.706 4.470 -0.648 0.000 0.229 36 S C 1.893 175.974 174.600 -0.864 0.000 1.021 36 S CA 2.535 60.403 58.200 -0.553 0.000 0.974 36 S CB -0.655 62.403 63.200 -0.236 0.000 0.800 36 S HN -0.318 7.944 8.310 -0.030 0.030 0.484 37 Q N 1.608 121.125 119.800 -0.471 0.000 2.020 37 Q HA -0.269 3.715 4.340 -0.592 0.000 0.202 37 Q C 2.045 177.707 176.000 -0.563 0.000 0.982 37 Q CA 3.108 58.644 55.803 -0.446 0.000 0.838 37 Q CB -0.208 28.471 28.738 -0.098 0.000 0.899 37 Q HN 0.151 8.229 8.270 -0.285 0.022 0.423 38 K N -2.419 117.766 120.400 -0.358 0.000 2.113 38 K HA -0.248 3.931 4.320 -0.236 0.000 0.208 38 K C 2.041 178.425 176.600 -0.360 0.000 1.047 38 K CA 2.741 58.861 56.287 -0.278 0.000 0.928 38 K CB -0.370 32.040 32.500 -0.149 0.000 0.716 38 K HN -0.182 7.899 8.250 -0.282 0.000 0.446 39 C N -3.380 115.642 119.300 -0.463 0.000 2.425 39 C HA -0.240 4.101 4.460 -0.199 0.000 0.277 39 C C 1.299 175.936 174.990 -0.589 0.000 1.280 39 C CA 3.294 62.062 59.018 -0.418 0.000 1.744 39 C CB -1.181 26.319 27.740 -0.400 0.000 1.989 39 C HN -0.561 7.261 8.230 -0.507 0.103 0.491 40 L N -4.378 116.210 121.223 -1.059 0.000 2.627 40 L HA -0.094 3.759 4.340 -0.812 0.000 0.232 40 L C 0.810 176.689 176.870 -1.653 0.000 1.150 40 L CA 0.675 54.704 54.840 -1.353 0.000 0.917 40 L CB -1.436 39.462 42.059 -1.936 0.000 1.104 40 L HN -0.793 6.603 8.230 -1.202 0.113 0.445 41 Q N -1.328 117.942 119.800 -0.882 0.000 2.391 41 Q HA 0.000 4.062 4.340 -0.463 0.000 0.243 41 Q C 1.062 176.933 176.000 -0.216 0.000 0.874 41 Q CA 1.981 57.511 55.803 -0.455 0.000 0.950 41 Q CB 1.415 30.026 28.738 -0.211 0.000 1.103 41 Q HN -0.426 7.219 8.270 -0.679 0.218 0.544 42 D N -0.863 119.409 120.400 -0.213 0.000 2.249 42 D HA -0.010 4.590 4.640 -0.067 0.000 0.205 42 D C 0.915 177.170 176.300 -0.076 0.000 0.962 42 D CA 2.113 56.051 54.000 -0.103 0.000 0.860 42 D CB 0.327 41.081 40.800 -0.078 0.000 0.955 42 D HN -0.538 7.659 8.370 -0.287 0.000 0.505 43 N N -2.041 116.591 118.700 -0.115 0.000 2.299 43 N HA -0.062 4.669 4.740 -0.016 0.000 0.187 43 N C -0.946 174.554 175.510 -0.017 0.000 1.099 43 N CA 0.722 53.743 53.050 -0.048 0.000 0.867 43 N CB 1.039 39.510 38.487 -0.028 0.000 0.974 43 N HN -0.654 7.604 8.380 -0.204 0.000 0.477 44 N N -5.214 113.455 118.700 -0.052 0.000 2.921 44 N HA -0.313 4.534 4.740 0.178 0.000 0.248 44 N C -1.383 174.282 175.510 0.259 0.000 1.118 44 N CA 0.522 53.639 53.050 0.112 0.000 0.740 44 N CB -2.483 36.077 38.487 0.122 0.000 1.091 44 N HN 0.015 8.141 8.380 -0.157 0.160 0.553 45 W N -5.958 115.365 121.300 0.038 0.000 5.721 45 W HA -0.297 4.426 4.660 0.075 -0.018 0.406 45 W C -0.058 176.541 176.519 0.134 0.000 1.576 45 W CA 0.688 58.079 57.345 0.077 0.000 0.977 45 W CB -2.943 26.550 29.460 0.055 0.000 2.771 45 W HN -0.007 7.791 8.180 -0.462 0.105 1.435 46 D N -0.838 119.703 120.400 0.234 0.000 2.183 46 D HA -0.217 4.557 4.640 0.223 0.000 0.205 46 D C 0.568 177.079 176.300 0.352 0.000 0.962 46 D CA 1.305 55.445 54.000 0.234 0.000 0.849 46 D CB 1.007 41.899 40.800 0.152 0.000 0.978 46 D HN -0.289 8.155 8.370 0.124 0.000 0.488 47 Y N -5.402 115.024 120.300 0.210 0.000 4.174 47 Y HA -0.409 4.394 4.550 0.421 0.000 0.342 47 Y C -1.518 174.472 175.900 0.150 0.000 1.191 47 Y CA 2.904 61.158 58.100 0.257 0.000 1.799 47 Y CB -1.445 37.144 38.460 0.214 0.000 0.869 47 Y HN -0.110 8.341 8.280 0.285 0.000 0.417 48 T N -2.732 111.965 114.554 0.238 0.000 3.085 48 T HA 0.048 4.451 4.350 0.088 0.000 0.241 48 T C 1.482 176.234 174.700 0.086 0.000 0.988 48 T CA 1.721 63.903 62.100 0.137 0.000 1.117 48 T CB 0.717 69.676 68.868 0.150 0.000 0.978 48 T HN -0.252 8.033 8.240 0.254 0.107 0.454 49 R N 1.690 122.250 120.500 0.100 0.000 2.148 49 R HA -0.200 4.174 4.340 0.058 0.000 0.223 49 R C 1.997 178.354 176.300 0.093 0.000 1.088 49 R CA 2.929 59.074 56.100 0.076 0.000 0.985 49 R CB -0.086 30.253 30.300 0.064 0.000 0.880 49 R HN -0.062 8.281 8.270 0.122 0.000 0.451 50 S N -1.168 114.612 115.700 0.134 0.000 2.325 50 S HA -0.251 4.424 4.470 0.114 -0.136 0.213 50 S C 1.334 176.142 174.600 0.346 0.000 1.031 50 S CA 2.971 61.285 58.200 0.190 0.000 0.984 50 S CB -0.723 62.570 63.200 0.156 0.000 0.939 50 S HN -0.067 8.302 8.310 0.144 0.027 0.438 51 A N 0.039 123.053 122.820 0.324 0.000 2.131 51 A HA -0.320 4.341 4.320 0.569 0.000 0.220 51 A C 1.611 179.296 177.584 0.169 0.000 1.158 51 A CA 2.501 54.575 52.037 0.062 0.000 0.665 51 A CB -0.991 17.387 19.000 -1.036 0.000 0.795 51 A HN 0.211 8.546 8.150 0.309 0.000 0.460 52 Q N -0.816 119.037 119.800 0.087 0.000 2.137 52 Q HA -0.211 4.128 4.340 -0.001 0.000 0.198 52 Q C 1.354 177.387 176.000 0.055 0.000 0.960 52 Q CA 2.954 58.780 55.803 0.038 0.000 0.847 52 Q CB -0.223 28.529 28.738 0.025 0.000 0.915 52 Q HN -0.239 7.933 8.270 0.091 0.152 0.448 53 A N -1.229 121.656 122.820 0.107 0.000 2.067 53 A HA -0.158 4.202 4.320 0.067 0.000 0.217 53 A C 1.670 179.356 177.584 0.170 0.000 1.156 53 A CA 2.228 54.331 52.037 0.109 0.000 0.683 53 A CB -0.682 18.373 19.000 0.093 0.000 0.808 53 A HN -0.419 7.716 8.150 0.133 0.095 0.455 54 F N -0.949 119.060 119.950 0.098 0.000 2.128 54 F HA -0.295 4.295 4.527 0.104 0.000 0.295 54 F C 0.846 176.706 175.800 0.100 0.000 1.100 54 F CA 2.361 60.430 58.000 0.115 0.000 1.260 54 F CB -0.004 39.115 39.000 0.199 0.000 1.009 54 F HN -0.256 8.121 8.300 0.365 0.142 0.476 55 T N 0.016 114.125 114.554 -0.743 0.000 2.720 55 T HA -0.437 3.169 4.350 -1.240 0.000 0.268 55 T C 1.903 176.416 174.700 -0.311 0.000 1.037 55 T CA 4.220 65.867 62.100 -0.755 0.000 1.144 55 T CB -0.687 67.922 68.868 -0.432 0.000 0.864 55 T HN -0.306 7.722 8.240 -0.353 0.000 0.444 56 H N 1.737 120.683 119.070 -0.207 0.000 2.457 56 H HA -0.166 4.319 4.556 -0.118 0.000 0.294 56 H C 1.859 177.136 175.328 -0.086 0.000 1.064 56 H CA 2.960 58.939 56.048 -0.116 0.000 1.330 56 H CB 0.159 29.883 29.762 -0.064 0.000 1.395 56 H HN -0.692 7.593 8.280 0.009 0.000 0.541 57 L N -2.307 118.903 121.223 -0.023 0.000 2.446 57 L HA -0.008 4.375 4.340 -0.022 -0.056 0.219 57 L C 1.330 178.182 176.870 -0.030 0.000 1.116 57 L CA 1.548 56.386 54.840 -0.005 0.000 0.844 57 L CB 0.069 42.183 42.059 0.092 0.000 0.970 57 L HN -0.725 7.349 8.230 -0.003 0.154 0.457 58 K N -0.410 119.941 120.400 -0.083 0.000 2.152 58 K HA -0.339 4.091 4.320 0.183 0.000 0.206 58 K C 0.327 176.902 176.600 -0.042 0.000 1.048 58 K CA 2.921 59.219 56.287 0.018 0.000 0.933 58 K CB -0.126 32.343 32.500 -0.052 0.000 0.721 58 K HN -0.307 7.670 8.250 -0.191 0.158 0.447 59 A N -5.872 116.869 122.820 -0.131 0.000 2.610 59 A HA 0.235 4.493 4.320 -0.103 0.000 0.291 59 A C -0.603 176.887 177.584 -0.157 0.000 1.116 59 A CA 0.048 52.001 52.037 -0.141 0.000 0.963 59 A CB -0.352 18.547 19.000 -0.168 0.000 1.220 59 A HN -0.247 7.770 8.150 -0.179 0.026 0.530 60 K N -2.369 117.942 120.400 -0.147 0.000 2.606 60 K HA 0.184 4.429 4.320 -0.125 0.000 0.199 60 K C 0.777 177.347 176.600 -0.050 0.000 1.403 60 K CA 0.259 56.465 56.287 -0.135 0.000 1.011 60 K CB 1.502 33.856 32.500 -0.242 0.000 1.623 60 K HN -0.243 7.739 8.250 -0.117 0.197 0.512 61 G N 1.674 110.462 108.800 -0.019 0.000 2.948 61 G HA2 -0.138 3.845 3.960 0.038 0.000 0.174 61 G HA3 -0.138 3.834 3.960 0.019 0.000 0.174 61 G C -1.285 173.625 174.900 0.017 0.000 1.839 61 G CA 0.803 45.914 45.100 0.017 0.000 0.908 61 G HN -0.571 7.582 8.290 -0.028 0.121 0.419 62 E N -1.254 118.965 120.200 0.032 0.000 2.738 62 E HA 0.074 4.434 4.350 0.016 0.000 0.347 62 E C -1.677 174.933 176.600 0.016 0.000 1.077 62 E CA 0.118 56.533 56.400 0.025 0.000 0.755 62 E CB 0.706 30.424 29.700 0.031 0.000 1.576 62 E HN -0.091 8.297 8.360 0.047 0.000 0.379 63 I N 4.744 125.317 120.570 0.005 0.000 2.307 63 I HA 0.220 4.294 4.170 -0.160 0.000 0.287 63 I C -1.943 174.065 176.117 -0.182 0.000 1.054 63 I CA -2.774 58.468 61.300 -0.096 0.000 1.218 63 I CB 0.526 38.536 38.000 0.016 0.000 1.398 63 I HN 0.132 8.363 8.210 0.034 0.000 0.475 64 P HA -0.059 4.282 4.420 -0.131 0.000 0.265 64 P C 0.008 177.089 177.300 -0.365 0.000 1.187 64 P CA -0.426 62.478 63.100 -0.326 0.000 0.766 64 P CB 0.941 32.416 31.700 -0.374 0.000 0.820 65 E N 4.736 124.879 120.200 -0.095 0.000 2.160 65 E HA -0.432 4.080 4.350 0.270 0.000 0.195 65 E C 1.673 178.240 176.600 -0.055 0.000 0.991 65 E CA 3.250 59.676 56.400 0.043 0.000 0.810 65 E CB -0.203 29.536 29.700 0.065 0.000 0.742 65 E HN 0.480 8.811 8.360 -0.048 0.000 0.466 66 V N -1.226 118.636 119.914 -0.087 0.000 2.428 66 V HA -0.411 3.756 4.120 0.079 0.000 0.255 66 V C -0.203 175.886 176.094 -0.008 0.000 1.080 66 V CA 2.259 64.581 62.300 0.037 0.000 1.083 66 V CB -0.358 31.608 31.823 0.237 0.000 0.665 66 V HN -0.193 7.929 8.190 -0.081 0.020 0.461 67 A N -2.140 120.366 122.820 -0.524 0.000 1.821 67 A HA -0.194 4.033 4.320 -0.155 0.000 0.215 67 A C 2.177 179.565 177.584 -0.325 0.000 1.214 67 A CA 2.517 54.105 52.037 -0.749 0.000 0.608 67 A CB -0.138 17.770 19.000 -1.820 0.000 0.862 67 A HN -0.614 6.905 8.150 -0.805 0.148 0.448 68 F N -3.886 115.980 119.950 -0.141 0.000 2.027 68 F HA -0.131 4.679 4.527 0.006 -0.279 0.297 68 F C 1.350 177.149 175.800 -0.001 0.000 1.129 68 F CA 3.003 60.983 58.000 -0.034 0.000 1.195 68 F CB 0.688 39.664 39.000 -0.039 0.000 0.960 68 F HN -0.550 7.161 8.300 -0.981 0.000 0.485 69 M N -3.530 116.188 119.600 0.196 0.000 2.497 69 M HA 0.019 4.561 4.480 0.104 0.000 0.189 69 M C -2.588 173.769 176.300 0.094 0.000 0.906 69 M CA 0.265 55.637 55.300 0.121 0.000 0.749 69 M CB 1.494 34.159 32.600 0.109 0.000 2.521 69 M HN -0.417 8.008 8.290 0.226 0.000 0.410 70 K N 0.000 120.446 120.400 0.076 0.000 2.780 70 K HA 0.000 4.354 4.320 0.056 0.000 0.191 70 K CA 0.000 56.323 56.287 0.060 0.000 0.838 70 K CB 0.000 32.538 32.500 0.062 0.000 1.064 70 K HN 0.000 8.298 8.250 0.081 0.000 0.543