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 1fra_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ PQTTKTcSPG ESScYHKQWS DFRGTIIERG cGcPTVKPGI DATA SEQUENCE KLSccESEVc NN 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 R HA 0.000 4.315 4.340 -0.042 0.000 0.208 1 R C 0.000 176.259 176.300 -0.069 0.000 0.893 1 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 1 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 2 I N 2.523 123.032 120.570 -0.102 0.000 2.957 2 I HA 0.372 4.456 4.170 -0.144 0.000 0.310 2 I C -1.151 174.835 176.117 -0.219 0.000 1.063 2 I CA -1.704 59.494 61.300 -0.170 0.000 1.033 2 I CB 4.386 42.252 38.000 -0.222 0.000 1.230 2 I HN 0.262 8.416 8.210 -0.093 0.000 0.447 3 c N 1.299 119.723 118.600 -0.293 0.000 2.931 3 c HA 0.359 4.748 4.570 -0.301 0.000 0.370 3 c C -1.113 172.759 174.090 -0.364 0.000 1.071 3 c CA -0.112 56.040 56.329 -0.296 0.000 1.266 3 c CB 2.859 45.270 42.510 -0.165 0.000 1.691 3 c HN 0.208 8.263 8.230 -0.290 0.000 0.511 4 F N 2.940 122.812 119.950 -0.131 0.000 2.529 4 F HA 0.113 4.851 4.527 0.050 -0.180 0.365 4 F C 0.501 176.121 175.800 -0.300 0.000 1.102 4 F CA 0.703 58.617 58.000 -0.145 0.000 1.271 4 F CB 0.819 39.678 39.000 -0.234 0.000 1.120 4 F HN 0.783 8.947 8.300 -0.228 0.000 0.579 5 N N -1.490 117.224 118.700 0.023 0.000 2.598 5 N HA 0.206 4.884 4.740 -0.102 0.000 0.309 5 N C -1.575 173.974 175.510 0.064 0.000 1.645 5 N CA -0.873 52.171 53.050 -0.011 0.000 0.936 5 N CB 0.784 39.307 38.487 0.060 0.000 1.323 5 N HN 0.178 8.758 8.380 0.333 0.000 0.497 6 H N -3.000 116.108 119.070 0.064 0.000 4.003 6 H HA 0.161 4.741 4.556 0.040 0.000 0.368 6 H C -1.350 173.993 175.328 0.024 0.000 1.587 6 H CA -1.555 54.516 56.048 0.038 0.000 1.281 6 H CB 1.921 31.699 29.762 0.026 0.000 1.104 6 H HN -0.554 7.091 8.280 -1.059 0.000 0.776 7 Q N -0.727 119.155 119.800 0.137 0.000 2.616 7 Q HA 0.109 4.565 4.340 0.000 -0.116 0.254 7 Q C -1.388 174.621 176.000 0.015 0.000 0.975 7 Q CA 0.209 56.032 55.803 0.033 0.000 0.976 7 Q CB 2.746 31.495 28.738 0.019 0.000 1.594 7 Q HN 0.313 9.000 8.270 0.237 -0.275 0.425 8 S N 5.447 121.131 115.700 -0.026 0.000 4.158 8 S HA -0.366 4.053 4.470 -0.084 0.000 0.314 8 S C -0.627 173.952 174.600 -0.035 0.000 1.865 8 S CA 2.756 60.923 58.200 -0.056 0.000 4.249 8 S CB -1.224 61.932 63.200 -0.072 0.000 0.203 8 S HN 0.517 8.809 8.310 -0.031 0.000 0.454 9 S N 0.111 115.795 115.700 -0.027 0.000 2.475 9 S HA 0.124 4.569 4.470 -0.043 0.000 0.270 9 S C -0.923 173.648 174.600 -0.049 0.000 1.026 9 S CA 0.299 58.475 58.200 -0.040 0.000 1.437 9 S CB 1.728 64.898 63.200 -0.050 0.000 1.215 9 S HN -0.108 8.189 8.310 -0.021 0.000 0.648 10 Q N 3.502 123.282 119.800 -0.034 0.000 2.523 10 Q HA -0.041 4.271 4.340 -0.046 0.000 0.283 10 Q C -1.959 173.982 176.000 -0.099 0.000 1.140 10 Q CA -0.522 55.253 55.803 -0.046 0.000 0.981 10 Q CB -1.396 27.331 28.738 -0.018 0.000 1.310 10 Q HN -0.528 7.731 8.270 -0.017 0.000 0.483 11 P HA -0.134 4.203 4.420 -0.139 0.000 0.258 11 P C -0.306 176.827 177.300 -0.278 0.000 1.172 11 P CA 0.210 63.224 63.100 -0.143 0.000 0.762 11 P CB -0.159 31.488 31.700 -0.089 0.000 0.764 12 Q N 4.275 123.831 119.800 -0.406 0.000 2.330 12 Q HA -0.288 2.880 4.340 -1.953 0.000 0.279 12 Q C -1.511 174.258 176.000 -0.385 0.000 1.024 12 Q CA 0.524 55.807 55.803 -0.866 0.000 0.900 12 Q CB 0.173 28.568 28.738 -0.573 0.000 1.221 12 Q HN 0.225 8.320 8.270 -0.291 0.000 0.396 13 T N 1.987 116.369 114.554 -0.288 0.000 2.907 13 T HA 0.377 4.763 4.350 0.060 0.000 0.292 13 T C -1.397 173.486 174.700 0.306 0.000 1.043 13 T CA -2.074 60.099 62.100 0.121 0.000 1.003 13 T CB 2.078 71.023 68.868 0.128 0.000 1.084 13 T HN -0.009 7.701 8.240 -0.884 0.000 0.483 14 T N -1.472 113.143 114.554 0.101 0.000 2.841 14 T HA 0.353 4.749 4.350 -0.129 -0.123 0.283 14 T C -1.000 173.660 174.700 -0.067 0.000 1.000 14 T CA -1.642 60.409 62.100 -0.081 0.000 0.977 14 T CB 2.331 71.063 68.868 -0.227 0.000 0.979 14 T HN -0.017 8.261 8.240 0.062 0.000 0.446 15 K N 4.939 125.279 120.400 -0.101 0.000 2.426 15 K HA 0.338 4.634 4.320 -0.040 0.000 0.254 15 K C -1.155 175.396 176.600 -0.081 0.000 0.936 15 K CA -1.503 54.748 56.287 -0.060 0.000 0.801 15 K CB 3.113 35.598 32.500 -0.026 0.000 1.139 15 K HN 0.570 8.722 8.250 -0.163 0.000 0.424 16 T N 5.414 119.932 114.554 -0.059 0.000 2.779 16 T HA -0.028 4.412 4.350 -0.076 -0.135 0.296 16 T C 0.284 174.963 174.700 -0.035 0.000 0.938 16 T CA 0.646 62.713 62.100 -0.055 0.000 1.119 16 T CB -0.298 68.546 68.868 -0.040 0.000 0.891 16 T HN 0.149 8.363 8.240 -0.044 0.000 0.526 17 c N 6.513 125.092 118.600 -0.036 0.000 2.275 17 c HA -0.218 4.349 4.570 -0.005 0.000 0.391 17 c C 0.899 174.986 174.090 -0.004 0.000 1.503 17 c CA 1.058 57.380 56.329 -0.013 0.000 1.502 17 c CB -0.619 41.886 42.510 -0.009 0.000 2.529 17 c HN 0.155 8.354 8.230 -0.051 0.000 0.588 18 S N 5.740 121.444 115.700 0.007 0.000 2.624 18 S HA 0.051 4.523 4.470 0.004 0.000 0.263 18 S C -1.539 173.066 174.600 0.008 0.000 1.287 18 S CA -0.502 57.703 58.200 0.008 0.000 0.990 18 S CB 0.548 63.756 63.200 0.015 0.000 0.950 18 S HN -0.045 8.273 8.310 0.014 0.000 0.561 19 P HA -0.012 4.410 4.420 0.004 0.000 0.264 19 P C 0.634 177.939 177.300 0.008 0.000 1.179 19 P CA 1.172 64.276 63.100 0.005 0.000 0.763 19 P CB -0.147 31.556 31.700 0.005 0.000 0.806 20 G N 3.456 112.260 108.800 0.007 0.000 2.708 20 G HA2 -0.406 3.558 3.960 0.007 0.000 0.229 20 G HA3 -0.406 3.559 3.960 0.009 0.000 0.229 20 G C -0.533 174.374 174.900 0.012 0.000 1.236 20 G CA 0.471 45.576 45.100 0.008 0.000 0.749 20 G HN 0.293 8.586 8.290 0.005 0.000 0.515 21 E N 2.456 122.666 120.200 0.015 0.000 2.338 21 E HA 0.016 4.382 4.350 0.026 0.000 0.272 21 E C -0.906 175.705 176.600 0.019 0.000 1.029 21 E CA 0.058 56.472 56.400 0.023 0.000 0.872 21 E CB 0.911 30.630 29.700 0.031 0.000 1.015 21 E HN -0.236 8.012 8.360 0.014 0.120 0.417 22 S N 2.197 117.911 115.700 0.023 0.000 2.976 22 S HA 0.087 4.562 4.470 0.008 0.000 0.252 22 S C -1.037 173.576 174.600 0.021 0.000 0.940 22 S CA -0.125 58.084 58.200 0.015 0.000 1.283 22 S CB 1.727 64.933 63.200 0.011 0.000 1.194 22 S HN 0.205 8.533 8.310 0.030 0.000 0.662 23 S N 2.116 117.839 115.700 0.038 0.000 2.748 23 S HA 0.161 4.654 4.470 0.038 0.000 0.299 23 S C -2.072 172.564 174.600 0.060 0.000 1.119 23 S CA -0.740 57.491 58.200 0.052 0.000 0.997 23 S CB 1.588 64.831 63.200 0.072 0.000 1.223 23 S HN -0.669 7.669 8.310 0.046 0.000 0.541 24 c N -0.598 118.047 118.600 0.076 0.000 2.642 24 c HA 0.564 5.286 4.570 0.019 -0.140 0.344 24 c C -1.999 172.163 174.090 0.119 0.000 1.110 24 c CA -0.468 55.889 56.329 0.047 0.000 1.298 24 c CB 2.195 44.705 42.510 -0.001 0.000 1.827 24 c HN -0.118 8.163 8.230 0.084 0.000 0.467 25 Y N 1.512 121.850 120.300 0.064 0.000 2.536 25 Y HA 0.750 5.501 4.550 0.097 -0.143 0.347 25 Y C -2.682 173.316 175.900 0.164 0.000 1.000 25 Y CA -3.051 55.107 58.100 0.096 0.000 1.051 25 Y CB 3.042 41.545 38.460 0.072 0.000 1.259 25 Y HN 1.166 9.333 8.280 -0.188 0.000 0.468 26 H N 4.169 123.353 119.070 0.190 0.000 2.800 26 H HA 0.374 4.916 4.556 -0.024 0.000 0.322 26 H C -1.925 173.561 175.328 0.264 0.000 0.979 26 H CA -1.773 54.346 56.048 0.117 0.000 1.277 26 H CB 2.767 32.565 29.762 0.060 0.000 1.484 26 H HN 0.500 9.018 8.280 0.398 0.000 0.512 27 K N 9.356 129.966 120.400 0.350 0.000 2.347 27 K HA 0.476 5.035 4.320 0.145 -0.151 0.262 27 K C -2.060 174.662 176.600 0.204 0.000 1.052 27 K CA -1.243 55.203 56.287 0.266 0.000 0.946 27 K CB 1.503 34.274 32.500 0.452 0.000 1.220 27 K HN 0.560 9.026 8.250 0.526 0.100 0.450 28 Q N 9.267 129.043 119.800 -0.040 0.000 2.316 28 Q HA 0.717 5.204 4.340 -0.010 -0.153 0.264 28 Q C -2.160 174.013 176.000 0.288 0.000 0.987 28 Q CA -1.435 54.362 55.803 -0.010 0.000 0.852 28 Q CB 3.784 32.363 28.738 -0.264 0.000 1.287 28 Q HN 0.295 8.494 8.270 -0.117 0.000 0.448 29 W N 4.089 125.360 121.300 -0.048 0.000 3.499 29 W HA 0.292 4.936 4.660 -0.027 0.000 0.288 29 W C -3.421 173.094 176.519 -0.007 0.000 1.258 29 W CA -0.076 57.255 57.345 -0.023 0.000 1.203 29 W CB 1.665 31.116 29.460 -0.014 0.000 1.325 29 W HN 1.065 9.167 8.180 -0.130 0.000 0.564 30 S N 2.722 118.460 115.700 0.063 0.000 2.651 30 S HA 0.542 5.124 4.470 -0.248 -0.261 0.291 30 S C -1.137 173.524 174.600 0.102 0.000 1.141 30 S CA -1.760 56.403 58.200 -0.061 0.000 1.027 30 S CB 1.253 64.448 63.200 -0.008 0.000 1.043 30 S HN 0.085 8.513 8.310 0.197 0.000 0.530 31 D N 2.746 123.165 120.400 0.031 0.000 4.449 31 D HA 0.093 4.870 4.640 0.228 0.000 0.298 31 D C 0.524 176.918 176.300 0.157 0.000 1.684 31 D CA 0.118 54.227 54.000 0.181 0.000 0.981 31 D CB 1.261 42.245 40.800 0.306 0.000 1.459 31 D HN -0.208 8.009 8.370 -0.081 0.104 0.673 32 F N -1.336 118.638 119.950 0.041 0.000 2.512 32 F HA 0.285 4.825 4.527 0.021 0.000 0.296 32 F C 0.704 176.505 175.800 0.002 0.000 1.110 32 F CA 1.591 59.604 58.000 0.022 0.000 1.446 32 F CB -0.178 38.840 39.000 0.029 0.000 1.092 32 F HN -0.170 8.490 8.300 0.600 0.000 0.554 33 R N -0.076 119.861 120.500 -0.937 0.000 2.161 33 R HA 0.203 4.057 4.340 -0.809 0.000 0.213 33 R C 0.183 176.265 176.300 -0.364 0.000 1.055 33 R CA 1.159 56.774 56.100 -0.809 0.000 0.996 33 R CB 0.229 30.054 30.300 -0.792 0.000 0.901 33 R HN 0.241 8.021 8.270 -0.773 0.026 0.456 34 G N -2.408 106.230 108.800 -0.271 0.000 2.265 34 G HA2 -0.199 3.693 3.960 -0.115 0.000 0.246 34 G HA3 -0.199 3.664 3.960 -0.162 0.000 0.246 34 G C -1.785 172.998 174.900 -0.195 0.000 1.299 34 G CA -0.666 44.331 45.100 -0.172 0.000 1.117 34 G HN -0.629 7.471 8.290 -0.276 0.025 0.485 35 T N 4.255 118.711 114.554 -0.164 0.000 2.765 35 T HA -0.151 4.089 4.350 -0.183 0.000 0.284 35 T C -0.876 173.649 174.700 -0.291 0.000 0.946 35 T CA 1.989 63.976 62.100 -0.187 0.000 1.185 35 T CB -0.717 68.080 68.868 -0.118 0.000 0.887 35 T HN 0.011 8.173 8.240 -0.129 0.000 0.532 36 I N 7.618 127.888 120.570 -0.500 0.000 2.392 36 I HA 0.129 4.017 4.170 -0.469 0.000 0.295 36 I C -2.099 173.613 176.117 -0.674 0.000 0.985 36 I CA -0.494 60.379 61.300 -0.711 0.000 1.221 36 I CB 2.927 40.190 38.000 -1.228 0.000 1.366 36 I HN 0.585 8.355 8.210 -0.544 0.113 0.467 37 I N 6.960 127.299 120.570 -0.385 0.000 2.497 37 I HA 0.476 4.788 4.170 -0.096 -0.199 0.284 37 I C -2.075 174.052 176.117 0.017 0.000 1.060 37 I CA -1.054 60.182 61.300 -0.108 0.000 1.071 37 I CB 2.987 41.025 38.000 0.064 0.000 1.216 37 I HN 0.408 8.428 8.210 -0.317 0.000 0.442 38 E N 6.555 126.864 120.200 0.182 0.000 2.227 38 E HA 0.358 4.801 4.350 0.155 0.000 0.268 38 E C -1.271 175.492 176.600 0.272 0.000 0.990 38 E CA -1.635 54.928 56.400 0.271 0.000 0.856 38 E CB 3.505 33.483 29.700 0.464 0.000 1.159 38 E HN 0.651 9.080 8.360 0.277 0.097 0.401 39 R N -2.717 117.833 120.500 0.084 0.000 2.728 39 R HA 0.805 4.838 4.340 -0.754 -0.145 0.274 39 R C -1.168 174.689 176.300 -0.739 0.000 1.030 39 R CA -1.597 54.226 56.100 -0.462 0.000 0.876 39 R CB 3.668 33.773 30.300 -0.325 0.000 1.259 39 R HN 0.130 8.476 8.270 0.126 0.000 0.468 40 G N -1.921 106.153 108.800 -1.210 0.000 2.356 40 G HA2 -0.093 3.830 3.960 -0.241 0.000 0.300 40 G HA3 -0.093 3.839 3.960 -0.047 0.000 0.300 40 G C -3.037 171.725 174.900 -0.231 0.000 1.331 40 G CA 0.151 44.987 45.100 -0.440 0.000 0.905 40 G HN -0.236 7.242 8.290 -1.354 0.000 0.587 41 c N 3.324 121.967 118.600 0.071 0.000 2.514 41 c HA 0.549 5.333 4.570 0.075 -0.169 0.392 41 c C 0.674 174.925 174.090 0.268 0.000 1.294 41 c CA -0.180 56.224 56.329 0.125 0.000 1.957 41 c CB -1.006 41.539 42.510 0.058 0.000 2.541 41 c HN 0.318 8.590 8.230 0.070 0.000 0.569 42 G N 6.918 115.867 108.800 0.248 0.000 2.297 42 G HA2 -0.107 3.915 3.960 0.104 0.000 0.209 42 G HA3 -0.107 3.936 3.960 0.139 0.000 0.209 42 G C -2.876 172.134 174.900 0.184 0.000 1.267 42 G CA -0.266 44.939 45.100 0.176 0.000 1.127 42 G HN -0.035 8.306 8.290 0.195 0.065 0.498 43 c N 3.067 121.683 118.600 0.026 0.000 2.818 43 c HA 0.428 4.993 4.570 -0.008 0.000 0.319 43 c C -2.136 171.880 174.090 -0.123 0.000 0.841 43 c CA -2.318 53.995 56.329 -0.025 0.000 1.039 43 c CB -0.617 41.913 42.510 0.034 0.000 1.580 43 c HN 0.232 8.448 8.230 -0.023 0.000 0.663 44 P HA 0.247 4.579 4.420 -0.147 0.000 0.277 44 P C -1.251 175.950 177.300 -0.165 0.000 1.276 44 P CA -0.032 62.939 63.100 -0.215 0.000 0.788 44 P CB 0.427 31.946 31.700 -0.301 0.000 1.114 45 T N -1.049 113.425 114.554 -0.134 0.000 2.847 45 T HA 0.115 4.407 4.350 -0.097 0.000 0.279 45 T C -1.098 173.519 174.700 -0.138 0.000 0.984 45 T CA -0.275 61.758 62.100 -0.112 0.000 0.988 45 T CB 0.650 69.465 68.868 -0.088 0.000 1.040 45 T HN -0.136 8.027 8.240 -0.127 0.000 0.528 46 V N -4.877 114.957 119.914 -0.133 0.000 3.181 46 V HA 0.432 4.427 4.120 -0.207 0.000 0.307 46 V C -1.855 174.140 176.094 -0.166 0.000 1.310 46 V CA -2.378 59.813 62.300 -0.181 0.000 1.067 46 V CB 2.613 34.319 31.823 -0.197 0.000 1.081 46 V HN 0.001 8.125 8.190 -0.110 0.000 0.453 47 K N 0.799 121.069 120.400 -0.216 0.000 2.118 47 K HA 0.403 4.646 4.320 -0.128 0.000 0.267 47 K C -2.166 174.347 176.600 -0.145 0.000 0.991 47 K CA -2.627 53.559 56.287 -0.169 0.000 0.916 47 K CB -0.148 32.236 32.500 -0.194 0.000 1.041 47 K HN 0.154 8.223 8.250 -0.301 0.000 0.455 48 P HA -0.247 4.134 4.420 -0.066 0.000 0.260 48 P C 0.326 177.583 177.300 -0.071 0.000 1.185 48 P CA 1.215 64.272 63.100 -0.072 0.000 0.763 48 P CB -0.050 31.620 31.700 -0.050 0.000 0.776 49 G N 3.190 111.955 108.800 -0.059 0.000 2.659 49 G HA2 -0.314 3.637 3.960 -0.016 0.000 0.202 49 G HA3 -0.314 3.626 3.960 -0.033 0.000 0.202 49 G C -0.700 174.178 174.900 -0.038 0.000 1.186 49 G CA -0.335 44.743 45.100 -0.036 0.000 0.783 49 G HN -0.004 8.253 8.290 -0.055 0.000 0.521 50 I N 3.842 124.346 120.570 -0.110 0.000 2.815 50 I HA -0.394 3.781 4.170 0.008 0.000 0.291 50 I C -0.476 175.621 176.117 -0.034 0.000 1.209 50 I CA 1.326 62.560 61.300 -0.111 0.000 1.431 50 I CB 0.045 37.819 38.000 -0.377 0.000 1.351 50 I HN -0.502 7.552 8.210 -0.164 0.058 0.585 51 K N 6.184 126.605 120.400 0.036 0.000 2.253 51 K HA 0.194 4.515 4.320 0.002 0.000 0.277 51 K C -1.875 174.728 176.600 0.004 0.000 1.053 51 K CA -0.932 55.364 56.287 0.015 0.000 0.892 51 K CB 0.990 33.502 32.500 0.020 0.000 1.102 51 K HN -0.139 8.180 8.250 0.115 0.000 0.469 52 L N 7.170 128.395 121.223 0.004 0.000 2.280 52 L HA 0.615 5.150 4.340 0.053 -0.163 0.287 52 L C -0.957 175.945 176.870 0.054 0.000 1.023 52 L CA -1.437 53.422 54.840 0.032 0.000 0.819 52 L CB 1.891 43.956 42.059 0.010 0.000 1.212 52 L HN 0.392 8.620 8.230 -0.003 0.000 0.420 53 S N 8.502 124.256 115.700 0.090 0.000 2.498 53 S HA 0.343 4.862 4.470 0.081 0.000 0.324 53 S C -1.180 173.513 174.600 0.154 0.000 1.071 53 S CA -1.134 57.133 58.200 0.111 0.000 1.113 53 S CB 0.639 63.918 63.200 0.132 0.000 0.976 53 S HN 0.649 9.017 8.310 0.098 0.000 0.462 54 c N 5.162 123.833 118.600 0.119 0.000 2.351 54 c HA 0.711 5.539 4.570 0.169 -0.157 0.326 54 c C 0.179 174.323 174.090 0.090 0.000 1.272 54 c CA -0.225 56.180 56.329 0.127 0.000 1.650 54 c CB 1.224 43.799 42.510 0.107 0.000 2.257 54 c HN 0.552 8.836 8.230 0.089 0.000 0.505 55 c N 5.384 124.035 118.600 0.086 0.000 2.626 55 c HA 0.325 4.926 4.570 0.052 0.000 0.310 55 c C -0.599 173.520 174.090 0.049 0.000 1.191 55 c CA -1.777 54.587 56.329 0.059 0.000 1.517 55 c CB 2.989 45.532 42.510 0.054 0.000 2.102 55 c HN 1.009 9.300 8.230 0.102 0.000 0.479 56 E N 1.995 122.217 120.200 0.037 0.000 2.304 56 E HA 0.057 4.427 4.350 0.033 0.000 0.212 56 E C -1.495 175.116 176.600 0.018 0.000 1.185 56 E CA 0.147 56.564 56.400 0.028 0.000 1.326 56 E CB -0.632 29.082 29.700 0.024 0.000 1.283 56 E HN 0.326 8.707 8.360 0.035 0.000 0.440 57 S N -2.259 113.452 115.700 0.017 0.000 2.806 57 S HA 0.134 4.607 4.470 0.005 0.000 0.315 57 S C -0.810 173.787 174.600 -0.005 0.000 1.127 57 S CA -1.094 57.111 58.200 0.008 0.000 0.918 57 S CB 2.038 65.246 63.200 0.014 0.000 1.240 57 S HN -0.556 7.654 8.310 0.024 0.114 0.552 58 E N -0.417 119.775 120.200 -0.013 0.000 2.349 58 E HA -0.065 4.382 4.350 -0.056 -0.130 0.265 58 E C -0.513 176.064 176.600 -0.038 0.000 1.064 58 E CA -0.826 55.550 56.400 -0.040 0.000 0.886 58 E CB 0.463 30.137 29.700 -0.043 0.000 1.036 58 E HN 0.187 8.543 8.360 -0.007 0.000 0.413 59 V N -4.050 115.804 119.914 -0.101 0.000 5.580 59 V HA -0.427 3.570 4.120 -0.206 0.000 0.301 59 V C -0.569 175.578 176.094 0.090 0.000 0.703 59 V CA 0.853 63.115 62.300 -0.063 0.000 1.110 59 V CB -2.215 29.601 31.823 -0.012 0.000 1.297 59 V HN 0.192 8.154 8.190 -0.159 0.132 0.440 60 c N 2.550 121.202 118.600 0.087 0.000 3.596 60 c HA 0.277 4.893 4.570 0.078 0.000 0.268 60 c C -1.646 172.466 174.090 0.035 0.000 1.912 60 c CA -1.276 55.095 56.329 0.069 0.000 1.721 60 c CB 1.011 43.548 42.510 0.046 0.000 3.328 60 c HN 0.257 8.518 8.230 0.053 0.000 0.500 61 N N -0.370 118.356 118.700 0.043 0.000 2.143 61 N HA 0.051 4.616 4.740 -0.292 0.000 0.222 61 N C -1.026 174.255 175.510 -0.381 0.000 1.264 61 N CA -0.857 52.072 53.050 -0.202 0.000 0.897 61 N CB 0.071 38.443 38.487 -0.192 0.000 1.092 61 N HN 0.074 8.583 8.380 0.214 0.000 0.516 62 N N 0.000 118.579 118.700 -0.201 0.000 0.000 62 N HA 0.000 4.316 4.740 -0.707 0.000 0.000 62 N CA 0.000 52.704 53.050 -0.576 0.000 0.000 62 N CB 0.000 38.009 38.487 -0.797 0.000 0.000 62 N HN 0.000 8.429 8.380 0.082 0.000 0.000