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 2k7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKFEIYQDK AGEYRFRFKA SNGETMFSSE GYKAKASAIH AIESIKRNSA DATA SEQUENCE GADTVDLTTM TA 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 4.331 4.480 -0.249 0.000 0.227 1 M C 0.000 176.139 176.300 -0.268 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.318 0.000 0.988 1 M CB 0.000 32.297 32.600 -0.504 0.000 1.302 2 Y N -4.757 115.510 120.300 -0.056 0.000 2.732 2 Y HA 0.157 4.616 4.550 -0.151 0.000 0.342 2 Y C -2.459 173.444 175.900 0.005 0.000 1.203 2 Y CA -0.920 57.097 58.100 -0.140 0.000 1.092 2 Y CB 0.533 38.757 38.460 -0.394 0.000 1.345 2 Y HN -0.350 7.694 8.280 -0.394 0.000 0.458 3 K N -2.911 117.630 120.400 0.234 0.000 2.670 3 K HA 0.177 4.797 4.320 0.500 0.000 0.289 3 K C -2.707 174.048 176.600 0.257 0.000 1.045 3 K CA -1.056 55.428 56.287 0.328 0.000 0.834 3 K CB 1.954 34.590 32.500 0.227 0.000 1.531 3 K HN 0.209 8.489 8.250 0.049 0.000 0.376 4 F N 0.354 120.514 119.950 0.349 0.000 2.371 4 F HA 0.607 5.599 4.527 0.378 -0.239 0.363 4 F C 0.400 176.322 175.800 0.203 0.000 1.122 4 F CA -0.772 57.399 58.000 0.286 0.000 1.129 4 F CB 1.301 40.392 39.000 0.151 0.000 1.173 4 F HN 0.076 8.704 8.300 0.546 0.000 0.489 5 E N 4.221 124.614 120.200 0.321 0.000 2.089 5 E HA 0.271 4.760 4.350 0.231 0.000 0.284 5 E C -1.072 175.753 176.600 0.376 0.000 1.023 5 E CA -1.227 55.333 56.400 0.267 0.000 0.819 5 E CB 0.724 30.520 29.700 0.160 0.000 1.076 5 E HN 0.178 8.705 8.360 0.280 0.000 0.396 6 I N 5.828 126.596 120.570 0.331 0.000 2.297 6 I HA 0.404 4.951 4.170 0.375 -0.152 0.291 6 I C -0.182 176.133 176.117 0.331 0.000 1.033 6 I CA -0.751 60.747 61.300 0.329 0.000 1.253 6 I CB 0.164 38.309 38.000 0.243 0.000 1.396 6 I HN 0.491 8.859 8.210 0.263 0.000 0.476 7 Y N 6.342 126.727 120.300 0.141 0.000 2.634 7 Y HA 0.490 5.080 4.550 0.066 0.000 0.340 7 Y C -2.655 173.249 175.900 0.008 0.000 1.058 7 Y CA -2.515 55.623 58.100 0.064 0.000 1.081 7 Y CB 2.217 40.693 38.460 0.026 0.000 1.295 7 Y HN 0.334 8.676 8.280 0.103 0.000 0.487 8 Q N -1.459 118.279 119.800 -0.103 0.000 2.309 8 Q HA 0.152 4.336 4.340 -0.440 -0.108 0.264 8 Q C -1.344 174.592 176.000 -0.107 0.000 1.008 8 Q CA -1.723 53.866 55.803 -0.357 0.000 0.853 8 Q CB 2.656 30.928 28.738 -0.777 0.000 1.314 8 Q HN 0.017 8.328 8.270 0.068 0.000 0.448 9 D N 2.747 123.060 120.400 -0.145 0.000 2.358 9 D HA 0.005 4.737 4.640 0.154 0.000 0.244 9 D C 1.307 177.594 176.300 -0.022 0.000 1.163 9 D CA -0.392 53.611 54.000 0.004 0.000 0.945 9 D CB 2.230 43.017 40.800 -0.021 0.000 1.152 9 D HN 0.205 8.299 8.370 -0.241 0.132 0.451 10 K N 3.029 123.436 120.400 0.012 0.000 2.173 10 K HA -0.267 4.049 4.320 -0.007 0.000 0.207 10 K C 0.807 177.397 176.600 -0.016 0.000 1.046 10 K CA 2.061 58.346 56.287 -0.002 0.000 0.929 10 K CB -0.775 31.729 32.500 0.008 0.000 0.720 10 K HN 0.356 8.631 8.250 0.042 0.000 0.453 11 A N -1.628 121.181 122.820 -0.018 0.000 2.255 11 A HA 0.033 4.347 4.320 -0.010 0.000 0.206 11 A C 0.579 178.144 177.584 -0.032 0.000 1.193 11 A CA -0.231 51.796 52.037 -0.018 0.000 0.794 11 A CB -0.378 18.615 19.000 -0.011 0.000 0.794 11 A HN -0.468 7.906 8.150 -0.013 -0.232 0.481 12 G N -1.468 107.292 108.800 -0.067 0.000 2.160 12 G HA2 -0.445 3.409 3.960 -0.177 0.000 0.251 12 G HA3 -0.445 3.484 3.960 -0.052 0.000 0.251 12 G C -0.838 173.972 174.900 -0.150 0.000 1.008 12 G CA -0.024 45.008 45.100 -0.113 0.000 0.724 12 G HN -0.051 7.998 8.290 -0.067 0.200 0.514 13 E N 1.167 121.284 120.200 -0.139 0.000 1.936 13 E HA 0.139 4.494 4.350 0.008 0.000 0.267 13 E C -0.552 175.954 176.600 -0.156 0.000 1.076 13 E CA -1.744 54.606 56.400 -0.082 0.000 0.870 13 E CB -0.015 29.654 29.700 -0.051 0.000 1.093 13 E HN -0.684 7.580 8.360 -0.129 0.019 0.411 14 Y N 5.555 125.829 120.300 -0.045 0.000 2.810 14 Y HA -0.238 4.409 4.550 -0.076 -0.143 0.332 14 Y C 0.190 176.047 175.900 -0.072 0.000 1.243 14 Y CA 2.786 60.859 58.100 -0.045 0.000 1.537 14 Y CB -0.121 38.353 38.460 0.023 0.000 1.265 14 Y HN -0.202 8.166 8.280 0.145 0.000 0.572 15 R N 0.414 120.890 120.500 -0.039 0.000 2.747 15 R HA 0.290 4.682 4.340 -0.042 -0.077 0.272 15 R C -2.881 173.393 176.300 -0.043 0.000 1.032 15 R CA -0.871 55.133 56.100 -0.161 0.000 0.896 15 R CB 3.953 34.009 30.300 -0.407 0.000 1.253 15 R HN 0.588 8.833 8.270 -0.041 0.000 0.461 16 F N -4.906 115.009 119.950 -0.058 0.000 2.596 16 F HA 0.930 5.713 4.527 0.097 -0.198 0.311 16 F C -2.012 173.765 175.800 -0.039 0.000 1.116 16 F CA -1.863 56.173 58.000 0.059 0.000 0.957 16 F CB 3.131 42.237 39.000 0.176 0.000 1.250 16 F HN 0.175 8.153 8.300 -0.536 0.000 0.444 17 R N -0.818 119.754 120.500 0.121 0.000 2.782 17 R HA 0.660 4.682 4.340 -0.739 -0.126 0.258 17 R C -2.023 174.196 176.300 -0.136 0.000 1.055 17 R CA -1.572 54.392 56.100 -0.227 0.000 1.065 17 R CB 3.711 33.985 30.300 -0.043 0.000 1.172 17 R HN 0.425 8.887 8.270 0.319 0.000 0.510 18 F N 0.405 120.011 119.950 -0.572 0.000 2.551 18 F HA 0.802 5.214 4.527 -0.537 -0.207 0.316 18 F C -1.874 173.771 175.800 -0.258 0.000 1.089 18 F CA -2.673 55.044 58.000 -0.473 0.000 0.915 18 F CB 4.040 42.784 39.000 -0.426 0.000 1.186 18 F HN -0.176 7.799 8.300 -0.541 0.000 0.456 19 K N 3.737 123.715 120.400 -0.702 0.000 2.419 19 K HA 0.603 4.845 4.320 -0.344 -0.128 0.246 19 K C -0.980 175.138 176.600 -0.803 0.000 1.037 19 K CA -3.211 52.757 56.287 -0.532 0.000 0.982 19 K CB 1.860 34.214 32.500 -0.244 0.000 1.283 19 K HN -0.245 7.558 8.250 -0.747 0.000 0.500 20 A N -1.590 121.002 122.820 -0.379 0.000 2.479 20 A HA 0.469 4.472 4.320 -0.528 0.000 0.296 20 A C 0.186 177.803 177.584 0.055 0.000 1.121 20 A CA -1.382 50.498 52.037 -0.261 0.000 0.743 20 A CB 1.885 20.757 19.000 -0.213 0.000 1.323 20 A HN -0.274 7.736 8.150 -0.233 0.000 0.415 21 S N -0.836 115.003 115.700 0.232 0.000 2.420 21 S HA -0.233 4.537 4.470 0.115 -0.231 0.237 21 S C 0.814 175.435 174.600 0.036 0.000 1.023 21 S CA 2.716 61.003 58.200 0.144 0.000 0.991 21 S CB -0.193 63.092 63.200 0.141 0.000 0.792 21 S HN 0.325 8.795 8.310 0.267 0.000 0.488 22 N N 0.141 118.849 118.700 0.013 0.000 2.362 22 N HA 0.011 4.748 4.740 -0.006 0.000 0.204 22 N C 0.072 175.569 175.510 -0.022 0.000 1.166 22 N CA -0.314 52.731 53.050 -0.008 0.000 0.831 22 N CB 0.085 38.565 38.487 -0.012 0.000 1.008 22 N HN -0.579 7.777 8.380 0.012 0.031 0.472 23 G N -0.239 108.545 108.800 -0.026 0.000 2.314 23 G HA2 -0.438 3.497 3.960 -0.041 0.000 0.292 23 G HA3 -0.438 3.502 3.960 -0.033 0.000 0.292 23 G C -1.576 173.292 174.900 -0.053 0.000 1.059 23 G CA 0.482 45.559 45.100 -0.039 0.000 0.982 23 G HN -0.116 7.968 8.290 -0.014 0.199 0.505 24 E N -2.614 117.542 120.200 -0.074 0.000 2.308 24 E HA 0.343 4.653 4.350 -0.067 0.000 0.275 24 E C -1.492 175.040 176.600 -0.113 0.000 0.890 24 E CA -2.626 53.728 56.400 -0.077 0.000 0.754 24 E CB 3.000 32.664 29.700 -0.059 0.000 1.207 24 E HN -0.743 7.565 8.360 -0.087 0.000 0.426 25 T N 4.394 118.890 114.554 -0.096 0.000 2.907 25 T HA 0.032 4.472 4.350 -0.154 -0.182 0.298 25 T C 0.252 174.914 174.700 -0.063 0.000 1.017 25 T CA 1.435 63.472 62.100 -0.103 0.000 1.118 25 T CB 0.674 69.492 68.868 -0.082 0.000 0.948 25 T HN 0.356 8.550 8.240 -0.076 0.000 0.531 26 M N 4.290 123.869 119.600 -0.035 0.000 2.329 26 M HA 0.247 4.745 4.480 0.030 0.000 0.281 26 M C -0.535 175.886 176.300 0.201 0.000 1.088 26 M CA 0.107 55.441 55.300 0.056 0.000 1.108 26 M CB 1.035 33.654 32.600 0.033 0.000 1.657 26 M HN 0.431 8.681 8.290 -0.066 0.000 0.579 27 F N -2.860 117.116 119.950 0.043 0.000 2.686 27 F HA 0.510 5.056 4.527 0.031 0.000 0.311 27 F C -2.693 173.145 175.800 0.063 0.000 1.128 27 F CA -1.296 56.735 58.000 0.052 0.000 0.946 27 F CB 2.274 41.314 39.000 0.066 0.000 1.336 27 F HN -0.722 7.633 8.300 0.092 0.000 0.457 28 S N 0.064 115.744 115.700 -0.033 0.000 2.536 28 S HA 0.308 4.638 4.470 -0.455 -0.132 0.287 28 S C -1.107 173.498 174.600 0.007 0.000 1.101 28 S CA -1.280 56.816 58.200 -0.173 0.000 0.950 28 S CB 1.465 64.651 63.200 -0.022 0.000 1.056 28 S HN -0.037 8.400 8.310 0.212 0.000 0.481 29 S N 3.299 118.872 115.700 -0.213 0.000 2.758 29 S HA 0.342 4.835 4.470 0.038 0.000 0.292 29 S C 0.668 175.161 174.600 -0.179 0.000 1.131 29 S CA -1.982 56.099 58.200 -0.199 0.000 0.997 29 S CB 1.413 64.129 63.200 -0.806 0.000 1.111 29 S HN 0.179 8.244 8.310 -0.409 0.000 0.552 30 E N -0.837 119.303 120.200 -0.100 0.000 2.358 30 E HA -0.114 4.216 4.350 -0.034 0.000 0.195 30 E C 0.394 176.996 176.600 0.004 0.000 1.010 30 E CA 0.210 56.594 56.400 -0.026 0.000 0.856 30 E CB -0.172 29.552 29.700 0.040 0.000 0.795 30 E HN 0.274 8.591 8.360 -0.072 0.000 0.504 31 G N -0.549 108.237 108.800 -0.024 0.000 2.189 31 G HA2 -0.381 3.777 3.960 0.331 0.000 0.267 31 G HA3 -0.381 3.861 3.960 0.180 -0.174 0.267 31 G C -0.014 175.107 174.900 0.369 0.000 0.975 31 G CA 1.073 46.296 45.100 0.205 0.000 0.644 31 G HN -0.262 7.842 8.290 -0.213 0.058 0.537 32 Y N -2.250 118.120 120.300 0.117 0.000 2.738 32 Y HA -0.462 4.255 4.550 0.075 -0.122 0.480 32 Y C -1.224 174.713 175.900 0.062 0.000 1.246 32 Y CA 2.780 60.938 58.100 0.098 0.000 2.651 32 Y CB -1.134 37.405 38.460 0.132 0.000 0.998 32 Y HN 0.107 8.418 8.280 0.245 0.116 0.546 33 K N -2.316 118.133 120.400 0.082 0.000 3.148 33 K HA -0.026 4.278 4.320 -0.026 0.000 0.219 33 K C -2.096 174.518 176.600 0.023 0.000 2.206 33 K CA 0.519 56.787 56.287 -0.032 0.000 1.506 33 K CB 2.131 34.521 32.500 -0.183 0.000 2.496 33 K HN -0.177 8.112 8.250 0.199 0.081 0.570 34 A N -2.647 120.164 122.820 -0.016 0.000 2.535 34 A HA 0.371 4.517 4.320 -0.291 0.000 0.296 34 A C -1.287 176.144 177.584 -0.255 0.000 1.248 34 A CA -0.778 51.121 52.037 -0.230 0.000 0.686 34 A CB 1.296 20.143 19.000 -0.254 0.000 1.315 34 A HN -0.359 7.808 8.150 0.028 0.000 0.460 35 K N -0.500 119.551 120.400 -0.582 0.000 2.025 35 K HA -0.357 3.934 4.320 -0.049 0.000 0.207 35 K C 1.576 178.138 176.600 -0.063 0.000 1.049 35 K CA 3.532 59.672 56.287 -0.245 0.000 0.933 35 K CB -0.209 32.132 32.500 -0.266 0.000 0.714 35 K HN 0.364 8.045 8.250 -0.947 0.000 0.438 36 A N -1.344 121.435 122.820 -0.070 0.000 1.940 36 A HA -0.102 4.256 4.320 0.063 0.000 0.219 36 A C 1.935 179.606 177.584 0.144 0.000 1.176 36 A CA 3.029 55.093 52.037 0.045 0.000 0.631 36 A CB -1.331 17.680 19.000 0.019 0.000 0.814 36 A HN 0.441 8.501 8.150 -0.150 0.000 0.446 37 S N -1.563 114.194 115.700 0.094 0.000 2.406 37 S HA -0.272 4.344 4.470 0.244 0.000 0.228 37 S C 2.235 176.995 174.600 0.267 0.000 1.020 37 S CA 3.033 61.364 58.200 0.219 0.000 0.965 37 S CB -0.810 62.494 63.200 0.173 0.000 0.798 37 S HN 0.100 8.406 8.310 0.013 0.012 0.488 38 A N 3.353 126.284 122.820 0.184 0.000 1.855 38 A HA -0.239 4.382 4.320 0.374 -0.076 0.215 38 A C 2.010 179.512 177.584 -0.136 0.000 1.191 38 A CA 2.955 55.097 52.037 0.176 0.000 0.613 38 A CB -0.696 18.455 19.000 0.251 0.000 0.829 38 A HN -0.394 7.689 8.150 0.125 0.142 0.442 39 I N -1.301 119.210 120.570 -0.099 0.000 2.163 39 I HA -0.622 3.368 4.170 -0.300 0.000 0.243 39 I C 1.902 177.876 176.117 -0.238 0.000 1.085 39 I CA 4.010 65.188 61.300 -0.203 0.000 1.347 39 I CB -0.537 37.381 38.000 -0.137 0.000 1.044 39 I HN -0.179 8.020 8.210 -0.017 0.000 0.408 40 H N -1.168 117.825 119.070 -0.129 0.000 2.387 40 H HA -0.365 4.123 4.556 -0.113 0.000 0.299 40 H C 2.166 177.390 175.328 -0.173 0.000 1.099 40 H CA 4.270 60.254 56.048 -0.107 0.000 1.315 40 H CB 0.087 29.839 29.762 -0.016 0.000 1.380 40 H HN -0.480 7.867 8.280 0.110 0.000 0.513 41 A N -0.699 122.065 122.820 -0.092 0.000 1.858 41 A HA -0.248 3.947 4.320 -0.210 0.000 0.216 41 A C 2.230 179.586 177.584 -0.381 0.000 1.190 41 A CA 2.905 54.816 52.037 -0.211 0.000 0.617 41 A CB -0.440 18.530 19.000 -0.050 0.000 0.827 41 A HN -0.358 7.786 8.150 -0.010 0.000 0.443 42 I N -2.470 117.690 120.570 -0.684 0.000 2.423 42 I HA -0.554 2.997 4.170 -1.031 0.000 0.254 42 I C 1.954 177.740 176.117 -0.551 0.000 1.151 42 I CA 3.659 64.428 61.300 -0.886 0.000 1.421 42 I CB -0.557 36.795 38.000 -1.079 0.000 1.079 42 I HN -0.179 7.595 8.210 -0.727 0.000 0.431 43 E N -0.720 119.255 120.200 -0.375 0.000 2.110 43 E HA -0.311 3.884 4.350 -0.258 0.000 0.193 43 E C 2.579 179.059 176.600 -0.200 0.000 0.988 43 E CA 2.700 58.942 56.400 -0.263 0.000 0.804 43 E CB -0.897 28.657 29.700 -0.244 0.000 0.745 43 E HN -0.039 7.955 8.360 -0.359 0.150 0.458 44 S N -0.839 114.749 115.700 -0.187 0.000 2.387 44 S HA -0.278 4.129 4.470 -0.104 0.000 0.230 44 S C 1.999 176.515 174.600 -0.140 0.000 1.035 44 S CA 3.337 61.453 58.200 -0.139 0.000 1.014 44 S CB -0.353 62.768 63.200 -0.132 0.000 0.836 44 S HN -0.440 7.665 8.310 -0.201 0.084 0.466 45 I N -0.482 119.966 120.570 -0.204 0.000 2.252 45 I HA -0.286 3.819 4.170 -0.107 0.000 0.245 45 I C 1.791 177.840 176.117 -0.113 0.000 1.102 45 I CA 1.832 63.032 61.300 -0.166 0.000 1.385 45 I CB -0.905 36.943 38.000 -0.254 0.000 1.064 45 I HN -0.621 7.277 8.210 -0.285 0.141 0.414 46 K N -1.747 118.565 120.400 -0.146 0.000 2.280 46 K HA -0.225 4.072 4.320 -0.038 0.000 0.202 46 K C 1.855 178.425 176.600 -0.051 0.000 1.047 46 K CA 1.408 57.645 56.287 -0.082 0.000 0.942 46 K CB -0.936 31.500 32.500 -0.106 0.000 0.739 46 K HN -0.358 7.760 8.250 -0.220 0.000 0.457 47 R N -1.945 118.518 120.500 -0.061 0.000 2.056 47 R HA -0.122 4.195 4.340 -0.038 0.000 0.227 47 R C 1.072 177.357 176.300 -0.024 0.000 1.149 47 R CA 1.697 57.772 56.100 -0.043 0.000 0.937 47 R CB 0.005 30.276 30.300 -0.048 0.000 0.835 47 R HN -0.594 7.452 8.270 -0.083 0.174 0.430 48 N N -4.431 114.255 118.700 -0.024 0.000 2.093 48 N HA 0.050 4.788 4.740 -0.002 0.000 0.226 48 N C -0.844 174.659 175.510 -0.011 0.000 1.388 48 N CA 0.481 53.524 53.050 -0.012 0.000 0.752 48 N CB 0.626 39.106 38.487 -0.012 0.000 1.240 48 N HN -0.338 8.021 8.380 -0.035 0.000 0.529 49 S N 3.219 118.908 115.700 -0.018 0.000 2.399 49 S HA -0.365 4.089 4.470 -0.026 0.000 0.231 49 S C 0.648 175.248 174.600 -0.001 0.000 1.022 49 S CA 2.936 61.124 58.200 -0.020 0.000 0.983 49 S CB 0.159 63.339 63.200 -0.034 0.000 0.803 49 S HN -0.453 7.842 8.310 -0.024 0.000 0.480 50 A N -2.550 120.281 122.820 0.019 0.000 2.070 50 A HA -0.136 4.210 4.320 0.043 0.000 0.220 50 A C 1.140 178.741 177.584 0.028 0.000 1.159 50 A CA 1.641 53.701 52.037 0.039 0.000 0.656 50 A CB -0.127 18.913 19.000 0.067 0.000 0.800 50 A HN 0.291 8.452 8.150 0.020 0.000 0.453 51 G N -3.115 105.695 108.800 0.016 0.000 3.044 51 G HA2 0.105 4.074 3.960 0.015 0.000 0.223 51 G HA3 0.105 4.071 3.960 0.010 0.000 0.223 51 G C -0.633 174.268 174.900 0.003 0.000 1.123 51 G CA -0.751 44.356 45.100 0.011 0.000 0.765 51 G HN -0.406 7.738 8.290 0.012 0.154 0.546 52 A N 0.095 122.913 122.820 -0.004 0.000 2.466 52 A HA -0.155 4.158 4.320 -0.011 0.000 0.238 52 A C -0.534 177.045 177.584 -0.010 0.000 1.074 52 A CA 0.180 52.211 52.037 -0.011 0.000 0.774 52 A CB 0.292 19.280 19.000 -0.021 0.000 1.015 52 A HN -0.643 7.364 8.150 -0.003 0.141 0.498 53 D N 0.030 120.423 120.400 -0.012 0.000 2.344 53 D HA -0.093 4.543 4.640 -0.007 0.000 0.244 53 D C 0.245 176.536 176.300 -0.015 0.000 1.134 53 D CA 0.405 54.398 54.000 -0.010 0.000 0.930 53 D CB 0.859 41.654 40.800 -0.009 0.000 1.175 53 D HN 0.043 8.405 8.370 -0.013 0.000 0.437 54 T N 2.679 117.225 114.554 -0.013 0.000 2.963 54 T HA 0.191 4.527 4.350 -0.022 0.000 0.343 54 T C -0.689 174.003 174.700 -0.013 0.000 1.146 54 T CA -0.758 61.332 62.100 -0.016 0.000 1.016 54 T CB 0.775 69.635 68.868 -0.013 0.000 1.046 54 T HN 0.010 8.245 8.240 -0.009 0.000 0.496 55 V N 6.260 126.164 119.914 -0.016 0.000 2.407 55 V HA 0.084 4.198 4.120 -0.010 0.000 0.278 55 V C -0.624 175.462 176.094 -0.013 0.000 1.037 55 V CA -0.738 61.554 62.300 -0.012 0.000 0.900 55 V CB 0.363 32.179 31.823 -0.012 0.000 0.983 55 V HN 0.239 8.418 8.190 -0.019 0.000 0.459 56 D N 7.332 127.726 120.400 -0.010 0.000 2.359 56 D HA 0.203 4.836 4.640 -0.011 0.000 0.230 56 D C 0.508 176.804 176.300 -0.007 0.000 1.118 56 D CA -0.486 53.508 54.000 -0.009 0.000 0.844 56 D CB 1.169 41.965 40.800 -0.007 0.000 1.059 56 D HN 0.232 8.597 8.370 -0.008 0.000 0.493 57 L N 4.753 125.972 121.223 -0.007 0.000 2.179 57 L HA 0.011 4.348 4.340 -0.004 0.000 0.208 57 L C 1.413 178.281 176.870 -0.003 0.000 1.096 57 L CA 1.396 56.233 54.840 -0.005 0.000 0.779 57 L CB 0.053 42.109 42.059 -0.005 0.000 0.922 57 L HN 0.479 8.704 8.230 -0.009 0.000 0.443 58 T N -1.028 113.524 114.554 -0.003 0.000 3.252 58 T HA -0.084 4.265 4.350 -0.001 0.000 0.250 58 T C 0.241 174.940 174.700 -0.001 0.000 1.123 58 T CA 0.073 62.172 62.100 -0.002 0.000 1.006 58 T CB -0.363 68.504 68.868 -0.001 0.000 0.992 58 T HN -0.388 7.938 8.240 -0.004 -0.088 0.547 59 T N 1.661 116.214 114.554 -0.001 0.000 4.219 59 T HA 0.039 4.388 4.350 -0.000 0.000 0.263 59 T C -0.344 174.355 174.700 -0.000 0.000 1.217 59 T CA -0.407 61.693 62.100 -0.001 0.000 1.145 59 T CB -1.223 67.644 68.868 -0.001 0.000 1.298 59 T HN -0.505 7.715 8.240 -0.002 0.018 0.999 60 M N 4.490 124.090 119.600 -0.000 0.000 2.259 60 M HA 0.230 4.710 4.480 0.000 0.000 0.304 60 M C -0.295 176.006 176.300 0.001 0.000 1.019 60 M CA -0.676 54.624 55.300 0.000 0.000 0.922 60 M CB 2.527 35.127 32.600 0.000 0.000 1.600 60 M HN -0.488 7.770 8.290 0.000 0.033 0.433 61 T N 1.858 116.412 114.554 0.001 0.000 2.784 61 T HA 0.046 4.397 4.350 0.001 0.000 0.291 61 T C -0.098 174.603 174.700 0.001 0.000 0.942 61 T CA 0.303 62.404 62.100 0.001 0.000 1.161 61 T CB 0.010 68.879 68.868 0.001 0.000 0.885 61 T HN 0.262 8.502 8.240 0.000 0.000 0.534 62 A N 0.000 122.821 122.820 0.001 0.000 0.000 62 A HA 0.000 4.321 4.320 0.001 0.000 0.000 62 A CA 0.000 52.038 52.037 0.001 0.000 0.000 62 A CB 0.000 19.001 19.000 0.001 0.000 0.000 62 A HN 0.000 8.151 8.150 0.001 0.000 0.000