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 2k1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNAAEVIVYE HVNFGGKSFD ATSDQPGAGD NLNDKISSIK VKSGTWRFYE DATA SEQUENCE YINYGGRYWD LGPGEYSSVE SAGIPDNSIS SFRQI 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 4.480 4.480 -0.001 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 N N 1.814 120.515 118.700 0.002 0.000 2.519 2 N HA 0.226 4.968 4.740 0.002 0.000 0.291 2 N C -1.788 173.731 175.510 0.015 0.000 1.107 2 N CA 0.711 53.764 53.050 0.004 0.000 0.904 2 N CB 0.954 39.441 38.487 -0.001 0.000 1.500 2 N HN 0.252 8.635 8.380 0.005 0.000 0.510 3 A N 2.466 125.301 122.820 0.024 0.000 3.399 3 A HA 0.157 4.498 4.320 0.035 0.000 0.262 3 A C -2.290 175.327 177.584 0.056 0.000 1.145 3 A CA 0.680 52.738 52.037 0.036 0.000 0.916 3 A CB 0.604 19.623 19.000 0.032 0.000 1.360 3 A HN 0.277 8.441 8.150 0.023 0.000 0.628 4 A N 0.757 123.616 122.820 0.066 0.000 2.483 4 A HA 0.289 4.683 4.320 0.123 0.000 0.298 4 A C -1.641 176.010 177.584 0.112 0.000 1.052 4 A CA 0.601 52.703 52.037 0.108 0.000 0.978 4 A CB 1.248 20.325 19.000 0.127 0.000 1.506 4 A HN 0.070 8.251 8.150 0.051 0.000 0.388 5 E N 4.925 125.205 120.200 0.133 0.000 2.152 5 E HA 0.016 4.423 4.350 0.095 0.000 0.285 5 E C -1.853 174.874 176.600 0.211 0.000 1.043 5 E CA -0.063 56.416 56.400 0.132 0.000 0.839 5 E CB 0.884 30.651 29.700 0.111 0.000 1.069 5 E HN 0.080 8.520 8.360 0.134 0.000 0.399 6 V N 4.722 124.736 119.914 0.166 0.000 2.334 6 V HA 0.174 4.576 4.120 0.470 0.000 0.281 6 V C -1.671 174.539 176.094 0.194 0.000 1.016 6 V CA -1.341 61.083 62.300 0.206 0.000 0.832 6 V CB 0.715 32.445 31.823 -0.156 0.000 0.999 6 V HN 0.541 8.786 8.190 0.095 0.002 0.439 7 I N 10.105 130.836 120.570 0.269 0.000 2.328 7 I HA 0.473 4.899 4.170 0.135 -0.176 0.287 7 I C -2.429 173.815 176.117 0.211 0.000 1.012 7 I CA -2.323 59.093 61.300 0.194 0.000 1.195 7 I CB 1.555 39.664 38.000 0.182 0.000 1.350 7 I HN -0.190 8.241 8.210 0.369 0.000 0.464 8 V N 9.570 129.527 119.914 0.070 0.000 2.709 8 V HA 0.264 4.486 4.120 0.170 0.000 0.308 8 V C -1.700 174.198 176.094 -0.327 0.000 1.062 8 V CA -2.006 60.317 62.300 0.038 0.000 0.901 8 V CB 3.571 35.480 31.823 0.144 0.000 1.003 8 V HN -0.094 8.090 8.190 -0.010 0.000 0.425 9 Y N 5.696 125.803 120.300 -0.322 0.000 2.308 9 Y HA 0.061 4.400 4.550 -0.533 -0.108 0.329 9 Y C -0.767 174.982 175.900 -0.251 0.000 1.111 9 Y CA -0.829 57.062 58.100 -0.348 0.000 1.179 9 Y CB 1.565 39.924 38.460 -0.168 0.000 1.201 9 Y HN -0.101 8.310 8.280 0.218 0.000 0.483 10 E N 1.387 121.507 120.200 -0.132 0.000 2.320 10 E HA -0.017 4.363 4.350 0.051 0.000 0.234 10 E C -1.556 175.082 176.600 0.064 0.000 1.290 10 E CA -0.727 55.697 56.400 0.039 0.000 1.545 10 E CB -0.320 29.499 29.700 0.199 0.000 1.379 10 E HN 0.365 8.546 8.360 -0.298 0.000 0.437 11 H N -4.256 114.857 119.070 0.073 0.000 2.837 11 H HA 0.071 4.804 4.556 0.072 -0.133 0.256 11 H C -1.684 173.704 175.328 0.100 0.000 1.467 11 H CA -0.242 55.857 56.048 0.085 0.000 1.131 11 H CB 1.991 31.803 29.762 0.082 0.000 1.788 11 H HN -0.924 7.348 8.280 0.152 0.099 0.568 12 V N -0.992 119.163 119.914 0.402 0.000 3.287 12 V HA -0.191 4.029 4.120 0.167 0.000 0.306 12 V C 1.129 177.378 176.094 0.258 0.000 1.103 12 V CA 0.790 63.270 62.300 0.301 0.000 1.159 12 V CB 0.380 32.500 31.823 0.495 0.000 1.036 12 V HN 0.185 8.718 8.190 0.572 0.000 0.487 13 N N 4.580 123.357 118.700 0.129 0.000 3.091 13 N HA -0.056 4.626 4.740 -0.097 0.000 0.301 13 N C -1.409 174.225 175.510 0.206 0.000 1.325 13 N CA 0.300 53.354 53.050 0.007 0.000 1.143 13 N CB -1.004 37.394 38.487 -0.148 0.000 1.450 13 N HN 0.455 8.867 8.380 0.053 0.000 0.542 14 F N -2.960 116.963 119.950 -0.044 0.000 2.769 14 F HA 0.238 4.747 4.527 -0.030 0.000 0.310 14 F C -0.913 174.871 175.800 -0.026 0.000 1.223 14 F CA -0.212 57.768 58.000 -0.033 0.000 0.884 14 F CB -0.440 38.538 39.000 -0.037 0.000 1.562 14 F HN -0.432 8.018 8.300 0.396 0.088 0.486 15 G N -1.147 107.528 108.800 -0.208 0.000 3.231 15 G HA2 -0.155 3.652 3.960 -0.255 0.000 0.232 15 G HA3 -0.155 3.401 3.960 -0.674 0.000 0.232 15 G C -1.852 172.912 174.900 -0.226 0.000 2.928 15 G CA 0.810 45.693 45.100 -0.363 0.000 0.879 15 G HN -0.449 7.862 8.290 0.035 0.000 0.424 16 G N -1.378 107.413 108.800 -0.014 0.000 2.725 16 G HA2 0.265 4.201 3.960 -0.041 0.000 0.288 16 G HA3 0.265 4.365 3.960 0.232 0.000 0.288 16 G C -1.667 173.275 174.900 0.069 0.000 1.399 16 G CA -0.630 44.515 45.100 0.075 0.000 0.859 16 G HN -0.349 7.979 8.290 0.063 0.000 0.479 17 K N -1.533 118.899 120.400 0.053 0.000 2.201 17 K HA 0.194 4.463 4.320 -0.084 0.000 0.278 17 K C -0.513 175.885 176.600 -0.337 0.000 1.027 17 K CA -0.857 55.393 56.287 -0.063 0.000 0.909 17 K CB 0.730 33.261 32.500 0.050 0.000 1.062 17 K HN 0.183 8.524 8.250 0.150 0.000 0.465 18 S N 2.426 117.782 115.700 -0.574 0.000 2.568 18 S HA 0.475 4.263 4.470 -1.339 -0.121 0.302 18 S C -1.165 173.086 174.600 -0.581 0.000 1.082 18 S CA -1.332 56.224 58.200 -1.073 0.000 1.009 18 S CB 2.051 64.153 63.200 -1.829 0.000 1.069 18 S HN 0.116 8.196 8.310 -0.383 0.000 0.500 19 F N -2.114 117.695 119.950 -0.236 0.000 2.608 19 F HA 0.325 4.785 4.527 -0.112 0.000 0.309 19 F C -2.461 173.300 175.800 -0.065 0.000 1.103 19 F CA -1.070 56.860 58.000 -0.117 0.000 0.954 19 F CB 2.449 41.403 39.000 -0.077 0.000 1.267 19 F HN -0.041 7.521 8.300 -1.230 0.000 0.444 20 D N 1.520 122.028 120.400 0.181 0.000 2.552 20 D HA 0.203 5.166 4.640 0.172 -0.219 0.285 20 D C -1.249 175.109 176.300 0.096 0.000 1.206 20 D CA -1.269 52.812 54.000 0.134 0.000 0.826 20 D CB 0.649 41.501 40.800 0.086 0.000 1.179 20 D HN 0.078 8.537 8.370 0.149 0.000 0.508 21 A N 1.204 124.076 122.820 0.086 0.000 2.362 21 A HA -0.042 4.293 4.320 0.024 0.000 0.276 21 A C -0.079 177.511 177.584 0.011 0.000 1.153 21 A CA 0.256 52.308 52.037 0.025 0.000 0.813 21 A CB 0.616 19.604 19.000 -0.021 0.000 1.081 21 A HN -0.408 7.945 8.150 0.126 -0.127 0.507 22 T N 1.086 115.645 114.554 0.009 0.000 3.327 22 T HA 0.020 4.378 4.350 0.014 0.000 0.241 22 T C -0.882 173.811 174.700 -0.011 0.000 0.907 22 T CA -0.004 62.100 62.100 0.008 0.000 0.931 22 T CB -0.717 68.162 68.868 0.018 0.000 1.112 22 T HN 0.274 8.520 8.240 0.010 0.000 0.589 23 S N 1.694 117.376 115.700 -0.031 0.000 2.607 23 S HA 0.171 4.618 4.470 -0.039 0.000 0.196 23 S C -2.040 172.517 174.600 -0.071 0.000 0.911 23 S CA -0.301 57.872 58.200 -0.044 0.000 1.133 23 S CB 1.225 64.403 63.200 -0.037 0.000 1.612 23 S HN -0.204 7.982 8.310 -0.036 0.103 0.437 24 D N -1.223 119.121 120.400 -0.093 0.000 5.167 24 D HA -0.292 4.244 4.640 -0.173 0.000 0.237 24 D C -0.979 175.231 176.300 -0.150 0.000 1.278 24 D CA 1.457 55.374 54.000 -0.138 0.000 1.266 24 D CB -0.604 40.119 40.800 -0.128 0.000 0.704 24 D HN 0.211 8.532 8.370 -0.082 0.000 0.350 25 Q N 2.369 122.061 119.800 -0.181 0.000 2.382 25 Q HA 0.106 4.342 4.340 -0.172 0.000 0.229 25 Q C -0.668 175.205 176.000 -0.212 0.000 1.006 25 Q CA -0.916 54.777 55.803 -0.184 0.000 0.916 25 Q CB 0.780 29.437 28.738 -0.135 0.000 1.235 25 Q HN 0.022 8.165 8.270 -0.211 0.000 0.512 26 P HA -0.220 4.101 4.420 -0.164 0.000 0.218 26 P C -0.203 177.007 177.300 -0.151 0.000 1.146 26 P CA 0.596 63.582 63.100 -0.190 0.000 0.820 26 P CB 0.406 31.966 31.700 -0.234 0.000 0.778 27 G N -3.398 105.326 108.800 -0.127 0.000 2.697 27 G HA2 -0.341 3.610 3.960 -0.014 0.000 0.240 27 G HA3 -0.341 3.441 3.960 -0.297 0.000 0.240 27 G C -1.524 173.475 174.900 0.164 0.000 1.346 27 G CA -0.583 44.471 45.100 -0.077 0.000 0.887 27 G HN -0.261 7.915 8.290 -0.129 0.037 0.569 28 A N 1.004 123.986 122.820 0.269 0.000 2.309 28 A HA 0.118 4.564 4.320 0.211 0.000 0.290 28 A C -1.626 176.013 177.584 0.092 0.000 1.206 28 A CA -0.496 51.678 52.037 0.229 0.000 0.850 28 A CB 0.603 19.788 19.000 0.309 0.000 1.118 28 A HN 0.319 8.578 8.150 0.182 0.000 0.523 29 G N 0.517 109.355 108.800 0.064 0.000 2.414 29 G HA2 0.038 4.018 3.960 0.033 0.000 0.198 29 G HA3 0.038 4.005 3.960 0.011 0.000 0.198 29 G C -0.065 174.855 174.900 0.033 0.000 1.399 29 G CA 0.727 45.846 45.100 0.032 0.000 0.618 29 G HN 0.455 8.789 8.290 0.073 0.000 1.054 30 D N 1.351 121.771 120.400 0.033 0.000 2.460 30 D HA 0.198 4.853 4.640 0.024 0.000 0.229 30 D C -0.113 176.208 176.300 0.035 0.000 1.170 30 D CA -0.330 53.687 54.000 0.028 0.000 0.827 30 D CB -0.328 40.483 40.800 0.018 0.000 0.973 30 D HN 0.040 8.432 8.370 0.037 0.000 0.496 31 N N -1.496 117.233 118.700 0.049 0.000 2.229 31 N HA -0.050 4.717 4.740 0.046 0.000 0.242 31 N C -0.999 174.531 175.510 0.034 0.000 1.327 31 N CA 1.215 54.295 53.050 0.050 0.000 0.896 31 N CB 1.055 39.587 38.487 0.075 0.000 1.129 31 N HN -0.122 8.190 8.380 0.056 0.101 0.490 32 L N -3.271 117.968 121.223 0.027 0.000 1.437 32 L HA 0.079 4.597 4.340 0.015 -0.169 0.055 32 L C -1.177 175.694 176.870 0.003 0.000 1.657 32 L CA 2.071 56.919 54.840 0.014 0.000 1.024 32 L CB 0.473 42.539 42.059 0.012 0.000 1.934 32 L HN 0.278 8.526 8.230 0.031 0.000 0.411 33 N N -1.351 117.350 118.700 0.002 0.000 2.143 33 N HA -0.085 4.649 4.740 -0.010 0.000 0.294 33 N C -0.400 175.108 175.510 -0.004 0.000 0.929 33 N CA 0.385 53.431 53.050 -0.006 0.000 0.723 33 N CB 0.657 39.137 38.487 -0.011 0.000 1.981 33 N HN -0.116 8.267 8.380 0.005 0.000 0.854 34 D N 0.808 121.207 120.400 -0.001 0.000 2.885 34 D HA 0.024 4.663 4.640 -0.001 0.000 0.234 34 D C -1.173 175.123 176.300 -0.008 0.000 1.129 34 D CA -0.256 53.743 54.000 -0.001 0.000 0.991 34 D CB -1.084 39.718 40.800 0.003 0.000 1.137 34 D HN 0.081 8.452 8.370 0.001 0.000 0.459 35 K N -0.010 120.386 120.400 -0.008 0.000 2.185 35 K HA 0.322 4.624 4.320 -0.030 0.000 0.269 35 K C -0.972 175.618 176.600 -0.017 0.000 0.987 35 K CA -0.804 55.474 56.287 -0.015 0.000 0.865 35 K CB 1.020 33.521 32.500 0.002 0.000 1.090 35 K HN -0.265 7.902 8.250 -0.005 0.080 0.450 36 I N -1.021 119.530 120.570 -0.032 0.000 2.590 36 I HA 0.541 4.705 4.170 -0.010 0.000 0.283 36 I C -2.202 173.906 176.117 -0.016 0.000 1.154 36 I CA -0.240 61.052 61.300 -0.013 0.000 1.067 36 I CB 1.364 39.376 38.000 0.019 0.000 1.243 36 I HN 0.293 8.466 8.210 -0.061 0.000 0.451 37 S N 5.471 121.150 115.700 -0.035 0.000 2.714 37 S HA 0.550 5.103 4.470 0.025 -0.068 0.280 37 S C -1.643 172.868 174.600 -0.149 0.000 1.200 37 S CA -0.697 57.480 58.200 -0.039 0.000 0.900 37 S CB 1.680 64.862 63.200 -0.029 0.000 1.235 37 S HN -0.275 8.006 8.310 -0.048 0.000 0.512 38 S N -1.034 114.561 115.700 -0.175 0.000 2.566 38 S HA 0.661 4.901 4.470 -0.558 -0.105 0.298 38 S C -1.526 172.879 174.600 -0.325 0.000 1.083 38 S CA -0.592 57.396 58.200 -0.353 0.000 0.978 38 S CB 2.848 65.867 63.200 -0.302 0.000 1.073 38 S HN -0.124 8.144 8.310 -0.070 0.000 0.491 39 I N 1.349 121.615 120.570 -0.508 0.000 2.509 39 I HA 0.209 4.367 4.170 -0.020 0.000 0.293 39 I C -1.951 174.150 176.117 -0.026 0.000 1.020 39 I CA -1.265 59.925 61.300 -0.184 0.000 1.088 39 I CB 3.624 41.535 38.000 -0.148 0.000 1.267 39 I HN 0.838 8.536 8.210 -0.853 0.000 0.430 40 K N 5.981 126.476 120.400 0.159 0.000 2.507 40 K HA 0.372 4.738 4.320 0.077 0.000 0.251 40 K C -2.703 174.058 176.600 0.268 0.000 0.943 40 K CA -1.250 55.127 56.287 0.150 0.000 0.794 40 K CB 3.828 36.401 32.500 0.121 0.000 1.188 40 K HN -0.046 8.363 8.250 0.266 0.000 0.428 41 V N 3.898 123.858 119.914 0.078 0.000 2.656 41 V HA 0.210 4.510 4.120 0.300 0.000 0.307 41 V C -1.979 174.116 176.094 0.001 0.000 1.051 41 V CA -1.695 60.592 62.300 -0.020 0.000 0.893 41 V CB 3.280 34.685 31.823 -0.697 0.000 0.999 41 V HN -0.118 8.079 8.190 0.011 0.000 0.426 42 K N 8.496 128.946 120.400 0.083 0.000 3.054 42 K HA 0.318 4.648 4.320 0.016 0.000 0.203 42 K C -1.723 174.919 176.600 0.070 0.000 1.126 42 K CA -0.497 55.825 56.287 0.059 0.000 1.023 42 K CB 0.914 33.462 32.500 0.081 0.000 0.722 42 K HN 0.466 8.830 8.250 0.191 0.000 0.441 43 S N -0.627 115.106 115.700 0.056 0.000 2.467 43 S HA -0.009 4.488 4.470 0.046 0.000 0.320 43 S C -0.982 173.656 174.600 0.063 0.000 0.940 43 S CA 0.545 58.791 58.200 0.076 0.000 0.896 43 S CB 0.833 64.111 63.200 0.131 0.000 1.172 43 S HN -0.299 8.010 8.310 -0.001 0.000 0.450 44 G N 7.040 115.845 108.800 0.010 0.000 2.575 44 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.267 44 G HA3 -0.315 3.680 3.960 0.057 0.000 0.267 44 G C -1.969 172.844 174.900 -0.145 0.000 1.264 44 G CA 0.397 45.492 45.100 -0.008 0.000 0.935 44 G HN 0.184 8.477 8.290 0.005 0.000 0.568 45 T N -1.466 113.008 114.554 -0.134 0.000 2.843 45 T HA 0.388 4.372 4.350 -0.701 -0.055 0.302 45 T C -1.629 173.019 174.700 -0.087 0.000 1.232 45 T CA -1.055 60.849 62.100 -0.326 0.000 1.009 45 T CB 3.083 71.853 68.868 -0.164 0.000 1.254 45 T HN -0.176 8.071 8.240 0.012 0.000 0.504 46 W N -2.196 119.135 121.300 0.052 0.000 2.958 46 W HA 0.375 5.058 4.660 0.039 0.000 0.339 46 W C -1.350 175.203 176.519 0.057 0.000 1.174 46 W CA -2.149 55.228 57.345 0.053 0.000 1.064 46 W CB 2.285 31.802 29.460 0.096 0.000 1.471 46 W HN -0.230 7.733 8.180 -0.362 0.000 0.599 47 R N -2.354 118.344 120.500 0.329 0.000 2.388 47 R HA 0.379 4.915 4.340 0.327 0.000 0.314 47 R C -1.710 174.664 176.300 0.124 0.000 0.959 47 R CA -0.934 55.383 56.100 0.361 0.000 0.851 47 R CB 1.247 31.886 30.300 0.566 0.000 1.168 47 R HN 0.038 8.487 8.270 0.298 0.000 0.472 48 F N 4.309 124.270 119.950 0.018 0.000 2.404 48 F HA 0.122 4.529 4.527 -0.200 0.000 0.354 48 F C -1.400 174.541 175.800 0.234 0.000 1.122 48 F CA -0.465 57.498 58.000 -0.062 0.000 1.080 48 F CB 2.816 41.696 39.000 -0.201 0.000 1.131 48 F HN 0.521 8.789 8.300 0.119 0.104 0.471 49 Y N -0.787 119.809 120.300 0.494 0.000 2.386 49 Y HA 0.732 5.809 4.550 0.486 -0.235 0.334 49 Y C -1.996 174.123 175.900 0.365 0.000 1.002 49 Y CA -3.003 55.355 58.100 0.430 0.000 1.068 49 Y CB 2.630 41.292 38.460 0.335 0.000 1.203 49 Y HN 0.691 8.617 8.280 -0.590 0.000 0.443 50 E N 5.261 125.734 120.200 0.455 0.000 2.079 50 E HA 0.253 4.756 4.350 0.255 0.000 0.252 50 E C -1.744 174.997 176.600 0.235 0.000 0.992 50 E CA -1.495 55.072 56.400 0.277 0.000 0.829 50 E CB 0.734 30.529 29.700 0.158 0.000 1.158 50 E HN 0.619 9.267 8.360 0.480 0.000 0.435 51 Y N 2.884 123.316 120.300 0.221 0.000 3.045 51 Y HA -0.025 4.631 4.550 0.135 -0.026 0.387 51 Y C -1.383 174.598 175.900 0.135 0.000 1.306 51 Y CA 0.029 58.227 58.100 0.162 0.000 1.121 51 Y CB 2.746 41.299 38.460 0.156 0.000 2.062 51 Y HN -0.709 7.781 8.280 0.349 0.000 0.416 52 I N -2.496 118.331 120.570 0.428 0.000 3.466 52 I HA -0.227 4.049 4.170 0.177 0.000 0.272 52 I C -0.429 175.703 176.117 0.025 0.000 1.305 52 I CA 0.439 61.869 61.300 0.216 0.000 1.307 52 I CB 0.421 38.586 38.000 0.275 0.000 1.365 52 I HN 0.292 8.907 8.210 0.676 0.000 0.629 53 N N -0.901 117.621 118.700 -0.297 0.000 2.434 53 N HA -0.113 4.439 4.740 -0.313 0.000 0.196 53 N C -1.417 173.533 175.510 -0.932 0.000 1.183 53 N CA 0.696 53.351 53.050 -0.658 0.000 0.849 53 N CB 0.388 38.361 38.487 -0.857 0.000 0.992 53 N HN 0.160 8.382 8.380 -0.263 0.000 0.460 54 Y N -4.317 115.985 120.300 0.004 0.000 2.497 54 Y HA 0.239 4.753 4.550 -0.059 0.000 0.333 54 Y C -0.963 174.909 175.900 -0.048 0.000 1.046 54 Y CA -0.898 57.183 58.100 -0.033 0.000 1.160 54 Y CB -0.358 38.089 38.460 -0.021 0.000 1.123 54 Y HN -0.551 7.563 8.280 -0.095 0.109 0.638 55 G N -1.000 107.805 108.800 0.010 0.000 3.326 55 G HA2 -0.226 3.707 3.960 -0.045 0.000 0.681 55 G HA3 -0.226 3.708 3.960 -0.043 0.000 0.681 55 G C -2.625 172.236 174.900 -0.067 0.000 1.255 55 G CA -0.378 44.700 45.100 -0.037 0.000 0.976 55 G HN -0.139 8.116 8.290 -0.059 0.000 0.563 56 G N -1.442 107.350 108.800 -0.014 0.000 2.451 56 G HA2 0.087 3.958 3.960 -0.148 0.000 0.292 56 G HA3 0.087 4.255 3.960 0.346 0.000 0.292 56 G C -1.918 173.138 174.900 0.261 0.000 1.427 56 G CA -0.088 45.093 45.100 0.133 0.000 0.792 56 G HN -0.447 7.843 8.290 -0.000 0.000 0.498 57 R N 1.691 122.439 120.500 0.413 0.000 2.498 57 R HA -0.178 4.332 4.340 0.283 0.000 0.334 57 R C -0.893 175.695 176.300 0.479 0.000 1.106 57 R CA 0.277 56.599 56.100 0.371 0.000 0.995 57 R CB -0.555 29.947 30.300 0.336 0.000 0.989 57 R HN 0.421 9.050 8.270 0.599 0.000 0.455 58 Y N 9.181 129.657 120.300 0.294 0.000 2.531 58 Y HA -0.135 4.683 4.550 0.447 0.000 0.347 58 Y C -1.555 174.585 175.900 0.400 0.000 1.024 58 Y CA -1.137 57.163 58.100 0.333 0.000 1.306 58 Y CB -0.094 38.477 38.460 0.186 0.000 1.149 58 Y HN -0.225 8.308 8.280 0.422 0.000 0.527 59 W N 11.270 132.606 121.300 0.060 0.000 2.631 59 W HA 0.293 4.720 4.660 -0.388 0.000 0.321 59 W C -2.618 173.922 176.519 0.035 0.000 1.004 59 W CA -1.511 55.759 57.345 -0.124 0.000 1.291 59 W CB 2.242 31.706 29.460 0.008 0.000 1.300 59 W HN 0.452 9.020 8.180 0.646 0.000 0.422 60 D N 5.957 126.076 120.400 -0.468 0.000 2.210 60 D HA 0.129 4.736 4.640 -0.224 -0.102 0.249 60 D C -1.153 174.821 176.300 -0.544 0.000 1.078 60 D CA -0.740 53.055 54.000 -0.341 0.000 0.875 60 D CB 1.815 42.597 40.800 -0.030 0.000 1.175 60 D HN -0.153 7.909 8.370 -0.513 0.000 0.440 61 L N -2.004 118.914 121.223 -0.508 0.000 2.322 61 L HA 0.513 4.675 4.340 -0.297 0.000 0.279 61 L C -1.265 175.420 176.870 -0.308 0.000 1.036 61 L CA -0.892 53.711 54.840 -0.394 0.000 0.807 61 L CB 2.137 43.969 42.059 -0.379 0.000 1.226 61 L HN -0.386 7.637 8.230 -0.346 0.000 0.433 62 G N -0.124 108.551 108.800 -0.209 0.000 2.938 62 G HA2 0.342 4.137 3.960 -0.275 0.000 0.258 62 G HA3 0.342 4.222 3.960 -0.134 0.000 0.258 62 G C -2.559 172.224 174.900 -0.196 0.000 1.356 62 G CA -2.073 42.903 45.100 -0.207 0.000 1.052 62 G HN 0.014 8.226 8.290 -0.130 0.000 0.550 63 P HA -0.425 3.919 4.420 -0.127 0.000 0.253 63 P C -0.540 176.723 177.300 -0.062 0.000 1.170 63 P CA 0.608 63.645 63.100 -0.104 0.000 0.806 63 P CB -0.923 30.739 31.700 -0.064 0.000 0.775 64 G N 4.070 112.840 108.800 -0.051 0.000 2.358 64 G HA2 -0.151 3.809 3.960 0.001 0.000 0.303 64 G HA3 -0.151 3.815 3.960 0.010 0.000 0.303 64 G C -3.004 171.917 174.900 0.035 0.000 1.537 64 G CA -0.288 44.812 45.100 -0.001 0.000 0.928 64 G HN -0.501 7.743 8.290 -0.077 0.000 0.656 65 E N 1.173 121.406 120.200 0.055 0.000 2.238 65 E HA 0.921 5.505 4.350 0.069 -0.193 0.267 65 E C -1.326 175.346 176.600 0.121 0.000 0.887 65 E CA -2.095 54.339 56.400 0.057 0.000 0.769 65 E CB 3.133 32.829 29.700 -0.007 0.000 1.187 65 E HN -0.040 8.345 8.360 0.041 0.000 0.416 66 Y N 2.127 122.414 120.300 -0.022 0.000 2.625 66 Y HA 0.382 4.907 4.550 -0.041 0.000 0.338 66 Y C -2.627 173.246 175.900 -0.045 0.000 1.123 66 Y CA -1.136 56.945 58.100 -0.031 0.000 1.046 66 Y CB 2.921 41.375 38.460 -0.009 0.000 1.299 66 Y HN 0.306 8.532 8.280 -0.090 0.000 0.464 67 S N 0.820 116.492 115.700 -0.047 0.000 2.293 67 S HA 0.306 4.689 4.470 -0.383 -0.143 0.154 67 S C -0.759 173.859 174.600 0.031 0.000 1.602 67 S CA -0.966 57.141 58.200 -0.156 0.000 1.260 67 S CB 0.795 63.913 63.200 -0.137 0.000 1.270 67 S HN 0.070 8.478 8.310 0.163 0.000 0.416 68 S N 4.378 120.191 115.700 0.188 0.000 2.610 68 S HA 0.197 4.720 4.470 0.088 0.000 0.273 68 S C -0.919 173.709 174.600 0.048 0.000 1.274 68 S CA -0.134 58.157 58.200 0.153 0.000 1.023 68 S CB 1.111 64.436 63.200 0.207 0.000 0.962 68 S HN 0.160 8.603 8.310 0.222 0.000 0.523 69 V N -5.057 114.863 119.914 0.010 0.000 3.590 69 V HA 0.299 4.420 4.120 0.001 0.000 0.389 69 V C -1.632 174.453 176.094 -0.015 0.000 1.545 69 V CA -0.389 61.909 62.300 -0.004 0.000 1.448 69 V CB 0.017 31.836 31.823 -0.007 0.000 1.105 69 V HN 0.346 8.537 8.190 0.001 0.000 0.537 70 E N -1.802 118.383 120.200 -0.026 0.000 3.460 70 E HA 0.083 4.414 4.350 -0.032 0.000 0.136 70 E C -0.984 175.583 176.600 -0.055 0.000 0.957 70 E CA 0.502 56.880 56.400 -0.035 0.000 1.564 70 E CB 0.064 29.746 29.700 -0.031 0.000 1.067 70 E HN -0.224 8.120 8.360 -0.026 0.000 0.356 71 S N 0.441 116.097 115.700 -0.073 0.000 2.961 71 S HA 0.004 4.413 4.470 -0.101 0.000 0.253 71 S C 1.044 175.547 174.600 -0.162 0.000 1.029 71 S CA 0.340 58.471 58.200 -0.115 0.000 1.087 71 S CB 0.234 63.354 63.200 -0.133 0.000 0.932 71 S HN -0.360 7.911 8.310 -0.064 0.000 0.418 72 A N 2.557 125.279 122.820 -0.164 0.000 1.836 72 A HA -0.105 3.978 4.320 -0.394 0.000 0.215 72 A C -0.815 176.677 177.584 -0.153 0.000 1.214 72 A CA 2.181 54.085 52.037 -0.222 0.000 0.636 72 A CB 0.069 19.000 19.000 -0.116 0.000 0.847 72 A HN -0.088 7.996 8.150 -0.111 0.000 0.451 73 G N -4.878 103.875 108.800 -0.078 0.000 2.532 73 G HA2 0.125 4.049 3.960 -0.060 0.000 0.300 73 G HA3 0.125 4.186 3.960 -0.032 -0.120 0.300 73 G C -2.213 172.666 174.900 -0.035 0.000 1.911 73 G CA -0.831 44.239 45.100 -0.050 0.000 0.948 73 G HN -0.347 7.906 8.290 -0.061 0.000 0.453 74 I N -0.334 120.214 120.570 -0.037 0.000 2.925 74 I HA 0.688 5.106 4.170 -0.023 -0.261 0.296 74 I C -1.985 174.116 176.117 -0.026 0.000 1.413 74 I CA -3.649 57.635 61.300 -0.027 0.000 0.932 74 I CB 0.302 38.289 38.000 -0.022 0.000 1.873 74 I HN -0.187 7.997 8.210 -0.044 0.000 0.619 75 P HA 0.061 4.469 4.420 -0.020 0.000 0.215 75 P C -0.792 176.498 177.300 -0.018 0.000 1.157 75 P CA 1.311 64.396 63.100 -0.025 0.000 0.869 75 P CB 1.209 32.889 31.700 -0.035 0.000 0.781 76 D N -5.859 114.529 120.400 -0.020 0.000 1.083 76 D HA -0.040 4.595 4.640 -0.008 0.000 0.827 76 D C -2.319 173.975 176.300 -0.011 0.000 0.597 76 D CA 0.505 54.498 54.000 -0.011 0.000 1.220 76 D CB 1.371 42.167 40.800 -0.006 0.000 1.950 76 D HN -0.077 8.319 8.370 -0.028 -0.043 0.370 77 N N -2.018 116.670 118.700 -0.019 0.000 2.827 77 N HA 0.030 4.762 4.740 -0.013 0.000 0.248 77 N C -2.419 173.072 175.510 -0.031 0.000 1.074 77 N CA 0.187 53.227 53.050 -0.016 0.000 1.042 77 N CB 1.781 40.267 38.487 -0.003 0.000 1.684 77 N HN -0.419 7.945 8.380 -0.027 0.000 0.542 78 S N -0.552 115.127 115.700 -0.035 0.000 2.656 78 S HA 0.191 4.639 4.470 -0.036 0.000 0.265 78 S C -2.475 172.110 174.600 -0.025 0.000 1.132 78 S CA -0.339 57.825 58.200 -0.059 0.000 0.819 78 S CB 1.186 64.285 63.200 -0.167 0.000 1.119 78 S HN 0.258 8.437 8.310 -0.021 0.119 0.476 79 I N 0.121 120.683 120.570 -0.013 0.000 2.676 79 I HA 0.324 4.520 4.170 0.044 0.000 0.309 79 I C -1.370 174.788 176.117 0.069 0.000 0.990 79 I CA -1.811 59.515 61.300 0.043 0.000 1.168 79 I CB 0.938 38.984 38.000 0.077 0.000 1.343 79 I HN 0.109 8.297 8.210 -0.037 0.000 0.482 80 S N 1.296 117.060 115.700 0.108 0.000 2.565 80 S HA 0.202 4.974 4.470 0.208 -0.177 0.269 80 S C -1.859 172.834 174.600 0.155 0.000 1.153 80 S CA -0.925 57.370 58.200 0.159 0.000 0.835 80 S CB 2.886 66.180 63.200 0.155 0.000 1.122 80 S HN -0.112 8.255 8.310 0.095 0.000 0.462 81 S N 0.814 116.590 115.700 0.128 0.000 2.578 81 S HA 0.426 4.972 4.470 0.127 0.000 0.272 81 S C -2.535 171.804 174.600 -0.435 0.000 1.145 81 S CA 0.301 58.517 58.200 0.026 0.000 0.835 81 S CB 2.623 65.892 63.200 0.114 0.000 1.104 81 S HN 0.744 9.136 8.310 0.138 0.000 0.458 82 F N -1.208 118.297 119.950 -0.742 0.000 2.615 82 F HA 0.860 4.610 4.527 -1.543 -0.149 0.312 82 F C -1.803 173.656 175.800 -0.568 0.000 1.119 82 F CA -2.017 55.337 58.000 -1.077 0.000 0.979 82 F CB 2.900 40.801 39.000 -1.831 0.000 1.266 82 F HN 0.124 8.344 8.300 -0.133 0.000 0.444 83 R N 2.781 122.998 120.500 -0.471 0.000 2.216 83 R HA 0.182 4.216 4.340 -0.510 0.000 0.332 83 R C -0.682 175.352 176.300 -0.443 0.000 1.056 83 R CA -1.039 54.828 56.100 -0.387 0.000 0.901 83 R CB 1.009 31.270 30.300 -0.065 0.000 1.039 83 R HN -0.028 8.098 8.270 -0.239 0.000 0.456 84 Q N 4.985 124.385 119.800 -0.665 0.000 2.381 84 Q HA -0.026 3.736 4.340 -0.963 0.000 0.243 84 Q C -0.782 175.045 176.000 -0.288 0.000 1.154 84 Q CA 0.303 55.687 55.803 -0.699 0.000 0.899 84 Q CB -0.140 28.139 28.738 -0.766 0.000 1.396 84 Q HN 0.325 8.164 8.270 -0.719 0.000 0.485 85 I N 0.000 120.588 120.570 0.030 0.000 2.984 85 I HA 0.000 4.206 4.170 0.061 0.000 0.288 85 I CA 0.000 61.403 61.300 0.172 0.000 1.566 85 I CB 0.000 38.083 38.000 0.139 0.000 1.214 85 I HN 0.000 8.343 8.210 0.221 0.000 0.494