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 1ehb_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENFEDVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.502 177.584 -0.136 0.000 1.274 3 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 3 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 4 V N 1.132 120.929 119.914 -0.195 0.000 2.733 4 V HA 0.641 4.770 4.120 0.015 0.000 0.306 4 V C -1.175 174.651 176.094 -0.446 0.000 1.084 4 V CA -0.797 61.300 62.300 -0.338 0.000 0.905 4 V CB 1.891 33.446 31.823 -0.448 0.000 1.010 4 V HN 0.839 9.030 8.190 -0.000 0.000 0.424 5 K N 4.959 125.118 120.400 -0.402 0.000 2.234 5 K HA 0.421 4.750 4.320 0.015 0.000 0.282 5 K C -1.609 174.714 176.600 -0.461 0.000 1.039 5 K CA -0.149 55.919 56.287 -0.365 0.000 0.928 5 K CB 1.156 33.514 32.500 -0.237 0.000 1.039 5 K HN 0.690 8.940 8.250 -0.000 0.000 0.470 6 Y N 2.368 122.537 120.300 -0.218 0.000 2.364 6 Y HA 0.295 4.854 4.550 0.014 0.000 0.340 6 Y C -0.433 175.368 175.900 -0.165 0.000 0.975 6 Y CA -0.639 57.391 58.100 -0.117 0.000 1.089 6 Y CB 1.210 39.579 38.460 -0.151 0.000 1.192 6 Y HN 0.406 8.686 8.280 -0.000 0.000 0.454 7 Y N 0.337 120.799 120.300 0.271 0.000 2.509 7 Y HA 0.517 5.078 4.550 0.018 0.000 0.341 7 Y C 0.512 176.562 175.900 0.251 0.000 1.038 7 Y CA -1.163 57.081 58.100 0.239 0.000 1.089 7 Y CB 1.890 40.477 38.460 0.212 0.000 1.241 7 Y HN 0.571 8.851 8.280 -0.000 0.000 0.468 8 T N -1.168 113.599 114.554 0.356 0.000 2.902 8 T HA 0.348 4.707 4.350 0.015 0.000 0.280 8 T C 1.010 175.844 174.700 0.223 0.000 0.992 8 T CA -0.770 61.464 62.100 0.223 0.000 1.015 8 T CB 0.816 69.743 68.868 0.099 0.000 1.044 8 T HN 0.682 8.922 8.240 -0.000 0.000 0.520 9 L N 0.291 121.609 121.223 0.158 0.000 2.079 9 L HA -0.083 4.266 4.340 0.015 0.000 0.210 9 L C 3.025 179.971 176.870 0.127 0.000 1.081 9 L CA 1.844 56.770 54.840 0.143 0.000 0.752 9 L CB -0.574 41.546 42.059 0.102 0.000 0.896 9 L HN 0.923 9.153 8.230 -0.000 0.000 0.433 10 E N 0.677 120.938 120.200 0.101 0.000 2.118 10 E HA -0.279 4.080 4.350 0.015 0.000 0.195 10 E C 1.984 178.644 176.600 0.100 0.000 0.992 10 E CA 1.655 58.101 56.400 0.077 0.000 0.804 10 E CB 0.022 29.753 29.700 0.051 0.000 0.741 10 E HN 0.668 9.028 8.360 -0.000 0.000 0.458 11 E N 0.439 120.738 120.200 0.166 0.000 2.170 11 E HA -0.127 4.232 4.350 0.015 0.000 0.191 11 E C 2.239 178.989 176.600 0.249 0.000 0.981 11 E CA 0.662 57.188 56.400 0.210 0.000 0.830 11 E CB -0.333 29.560 29.700 0.321 0.000 0.775 11 E HN 0.386 8.746 8.360 -0.000 0.000 0.470 12 I N 1.960 122.706 120.570 0.293 0.000 2.315 12 I HA -0.264 3.915 4.170 0.015 0.000 0.248 12 I C 2.942 179.167 176.117 0.181 0.000 1.117 12 I CA 1.423 62.919 61.300 0.327 0.000 1.404 12 I CB -0.406 37.783 38.000 0.315 0.000 1.071 12 I HN 0.229 8.439 8.210 -0.000 0.000 0.419 13 Q N 1.915 121.782 119.800 0.112 0.000 2.234 13 Q HA -0.233 4.116 4.340 0.015 0.000 0.206 13 Q C 1.758 177.735 176.000 -0.038 0.000 0.980 13 Q CA 1.491 57.320 55.803 0.042 0.000 0.869 13 Q CB 0.028 28.788 28.738 0.036 0.000 0.912 13 Q HN 0.494 8.764 8.270 -0.000 0.000 0.436 14 K N -0.424 119.914 120.400 -0.103 0.000 2.432 14 K HA -0.008 4.321 4.320 0.015 0.000 0.196 14 K C 0.113 176.404 176.600 -0.515 0.000 1.038 14 K CA 0.226 56.345 56.287 -0.280 0.000 0.986 14 K CB 0.194 32.498 32.500 -0.327 0.000 0.782 14 K HN 0.330 8.580 8.250 -0.000 0.000 0.485 15 H N 1.928 120.780 119.070 -0.363 0.000 2.652 15 H HA 0.088 4.652 4.556 0.013 0.000 0.233 15 H C -0.143 175.043 175.328 -0.236 0.000 1.762 15 H CA -0.012 55.739 56.048 -0.494 0.000 1.285 15 H CB -0.258 28.803 29.762 -1.168 0.000 1.668 15 H HN 0.267 8.547 8.280 -0.000 0.000 0.550 16 N N 1.172 119.793 118.700 -0.132 0.000 2.636 16 N HA -0.032 4.718 4.740 0.015 0.000 0.287 16 N C -0.787 174.686 175.510 -0.063 0.000 1.817 16 N CA -0.559 52.457 53.050 -0.057 0.000 0.842 16 N CB -0.226 38.240 38.487 -0.036 0.000 1.353 16 N HN 0.390 8.770 8.380 -0.000 0.000 0.500 17 N N -1.339 117.317 118.700 -0.072 0.000 3.167 17 N HA 0.341 5.090 4.740 0.015 0.000 0.323 17 N C 0.701 176.191 175.510 -0.033 0.000 1.478 17 N CA -0.228 52.787 53.050 -0.058 0.000 0.753 17 N CB 0.278 38.715 38.487 -0.083 0.000 1.721 17 N HN -0.088 8.292 8.380 -0.000 0.000 0.618 18 S N -1.559 114.125 115.700 -0.026 0.000 2.447 18 S HA -0.152 4.328 4.470 0.015 0.000 0.233 18 S C 1.347 175.945 174.600 -0.002 0.000 1.006 18 S CA 1.052 59.246 58.200 -0.011 0.000 0.957 18 S CB -0.359 62.835 63.200 -0.010 0.000 0.773 18 S HN 0.654 8.964 8.310 -0.000 0.000 0.507 19 K N 0.541 120.933 120.400 -0.012 0.000 2.284 19 K HA 0.213 4.542 4.320 0.015 0.000 0.198 19 K C 0.216 176.833 176.600 0.028 0.000 1.048 19 K CA 0.503 56.792 56.287 0.004 0.000 0.987 19 K CB 0.286 32.779 32.500 -0.012 0.000 0.800 19 K HN 0.304 8.554 8.250 -0.000 0.000 0.486 20 S N -0.366 115.340 115.700 0.010 0.000 2.543 20 S HA 0.341 4.820 4.470 0.015 0.000 0.271 20 S C -1.578 173.048 174.600 0.042 0.000 1.148 20 S CA -0.643 57.591 58.200 0.057 0.000 0.914 20 S CB 2.147 65.384 63.200 0.062 0.000 1.096 20 S HN 0.064 8.374 8.310 -0.000 0.000 0.471 21 T N 4.920 119.562 114.554 0.146 0.000 2.930 21 T HA 0.507 4.866 4.350 0.015 0.000 0.313 21 T C -1.593 173.317 174.700 0.351 0.000 1.019 21 T CA -0.294 61.899 62.100 0.156 0.000 1.004 21 T CB 0.211 69.134 68.868 0.092 0.000 0.987 21 T HN 0.511 8.751 8.240 -0.000 0.000 0.456 22 W N 4.072 125.381 121.300 0.016 0.000 2.706 22 W HA 0.813 5.479 4.660 0.010 0.000 0.346 22 W C -0.806 175.701 176.519 -0.020 0.000 1.071 22 W CA -1.503 55.820 57.345 -0.036 0.000 1.206 22 W CB 1.073 30.467 29.460 -0.110 0.000 1.413 22 W HN 0.517 8.697 8.180 -0.000 0.000 0.542 23 L N 0.282 121.621 121.223 0.193 0.000 2.568 23 L HA 0.703 5.052 4.340 0.015 0.000 0.257 23 L C -1.098 175.827 176.870 0.091 0.000 1.024 23 L CA -1.376 53.525 54.840 0.101 0.000 0.854 23 L CB 1.256 43.322 42.059 0.011 0.000 1.460 23 L HN 0.277 8.507 8.230 -0.000 0.000 0.409 24 I N 1.769 122.372 120.570 0.056 0.000 2.412 24 I HA 0.615 4.794 4.170 0.015 0.000 0.296 24 I C -0.922 175.164 176.117 -0.052 0.000 0.987 24 I CA -0.531 60.811 61.300 0.070 0.000 1.180 24 I CB 1.706 39.758 38.000 0.088 0.000 1.340 24 I HN 0.399 8.609 8.210 -0.000 0.000 0.455 25 L N 5.964 127.176 121.223 -0.018 0.000 2.441 25 L HA 0.420 4.769 4.340 0.015 0.000 0.270 25 L C -0.475 176.368 176.870 -0.045 0.000 0.973 25 L CA -0.756 53.940 54.840 -0.240 0.000 0.842 25 L CB 1.193 42.883 42.059 -0.616 0.000 1.239 25 L HN 0.661 8.891 8.230 -0.000 0.000 0.406 26 H N 4.036 123.005 119.070 -0.168 0.000 2.692 26 H HA -0.226 4.341 4.556 0.017 0.000 0.316 26 H C -0.110 175.135 175.328 -0.138 0.000 1.176 26 H CA 0.962 56.865 56.048 -0.241 0.000 1.142 26 H CB -1.128 28.579 29.762 -0.091 0.000 1.475 26 H HN 0.783 9.063 8.280 -0.000 0.000 0.423 27 Y N -3.313 117.065 120.300 0.130 0.000 4.881 27 Y HA -0.309 4.251 4.550 0.018 0.000 0.241 27 Y C 0.937 176.899 175.900 0.103 0.000 0.985 27 Y CA 1.346 59.516 58.100 0.116 0.000 1.976 27 Y CB -1.651 36.879 38.460 0.115 0.000 1.528 27 Y HN 0.367 8.647 8.280 -0.000 0.000 0.581 28 K N 0.171 120.694 120.400 0.205 0.000 2.156 28 K HA 0.718 5.047 4.320 0.015 0.000 0.254 28 K C -0.264 176.330 176.600 -0.010 0.000 0.950 28 K CA -0.923 55.384 56.287 0.033 0.000 0.849 28 K CB 2.458 34.899 32.500 -0.099 0.000 1.100 28 K HN -0.167 8.083 8.250 -0.000 0.000 0.434 29 V N 3.436 123.234 119.914 -0.193 0.000 2.394 29 V HA 0.278 4.407 4.120 0.015 0.000 0.282 29 V C -1.033 174.787 176.094 -0.457 0.000 1.031 29 V CA -0.713 61.450 62.300 -0.229 0.000 0.881 29 V CB 0.239 31.840 31.823 -0.370 0.000 0.982 29 V HN 0.552 8.742 8.190 -0.000 0.000 0.451 30 Y N 1.815 121.934 120.300 -0.301 0.000 2.377 30 Y HA 0.490 5.053 4.550 0.022 0.000 0.339 30 Y C 0.132 175.824 175.900 -0.348 0.000 1.011 30 Y CA -1.321 56.612 58.100 -0.279 0.000 1.093 30 Y CB 1.467 39.809 38.460 -0.197 0.000 1.201 30 Y HN 0.567 8.847 8.280 -0.000 0.000 0.455 31 D N 3.635 123.910 120.400 -0.209 0.000 2.443 31 D HA 0.245 4.894 4.640 0.015 0.000 0.221 31 D C -0.169 176.118 176.300 -0.022 0.000 1.097 31 D CA -0.035 53.864 54.000 -0.168 0.000 0.865 31 D CB 0.714 41.380 40.800 -0.224 0.000 1.034 31 D HN 0.655 9.025 8.370 -0.000 0.000 0.511 32 L N 2.994 124.208 121.223 -0.015 0.000 2.700 32 L HA 0.067 4.416 4.340 0.015 0.000 0.234 32 L C 1.922 178.774 176.870 -0.030 0.000 1.156 32 L CA -0.099 54.649 54.840 -0.153 0.000 0.946 32 L CB -0.004 41.981 42.059 -0.123 0.000 1.216 32 L HN 0.301 8.531 8.230 -0.000 0.000 0.493 33 T N 0.282 114.877 114.554 0.068 0.000 2.649 33 T HA -0.263 4.096 4.350 0.015 0.000 0.268 33 T C 1.716 176.454 174.700 0.063 0.000 1.036 33 T CA 1.702 63.854 62.100 0.086 0.000 1.157 33 T CB -0.108 68.841 68.868 0.135 0.000 0.861 33 T HN 0.360 8.600 8.240 -0.000 0.000 0.445 34 K N -0.342 120.105 120.400 0.079 0.000 2.444 34 K HA 0.227 4.556 4.320 0.015 0.000 0.193 34 K C 1.440 178.113 176.600 0.122 0.000 1.024 34 K CA 0.081 56.431 56.287 0.105 0.000 1.077 34 K CB 0.028 32.623 32.500 0.158 0.000 0.833 34 K HN 0.388 8.638 8.250 -0.000 0.000 0.517 35 F N 0.889 120.737 119.950 -0.170 0.000 2.714 35 F HA 0.126 4.663 4.527 0.015 0.000 0.294 35 F C 1.360 177.101 175.800 -0.098 0.000 1.120 35 F CA 0.012 57.883 58.000 -0.215 0.000 1.398 35 F CB 0.260 38.853 39.000 -0.678 0.000 1.120 35 F HN -0.147 8.153 8.300 -0.000 0.000 0.589 36 L N 0.482 121.631 121.223 -0.123 0.000 2.010 36 L HA -0.305 4.044 4.340 0.015 0.000 0.219 36 L C 1.946 178.710 176.870 -0.175 0.000 1.077 36 L CA 2.068 56.822 54.840 -0.142 0.000 0.773 36 L CB -0.884 41.146 42.059 -0.048 0.000 0.892 36 L HN 0.211 8.441 8.230 -0.000 0.000 0.436 37 E N -0.718 119.405 120.200 -0.127 0.000 2.427 37 E HA -0.126 4.233 4.350 0.015 0.000 0.196 37 E C 1.751 178.265 176.600 -0.142 0.000 1.028 37 E CA 0.340 56.679 56.400 -0.102 0.000 0.864 37 E CB 0.146 29.819 29.700 -0.046 0.000 0.813 37 E HN 0.451 8.811 8.360 -0.000 0.000 0.514 38 E N 0.010 120.056 120.200 -0.256 0.000 2.415 38 E HA -0.017 4.342 4.350 0.015 0.000 0.197 38 E C 0.312 176.673 176.600 -0.398 0.000 1.007 38 E CA 0.059 56.314 56.400 -0.242 0.000 0.890 38 E CB 0.006 29.651 29.700 -0.093 0.000 0.891 38 E HN 0.374 8.734 8.360 -0.000 0.000 0.496 39 H N 2.664 121.218 119.070 -0.860 0.000 3.091 39 H HA -0.002 4.555 4.556 0.001 0.000 0.289 39 H C -1.594 173.598 175.328 -0.226 0.000 0.995 39 H CA -1.320 54.311 56.048 -0.695 0.000 1.461 39 H CB 1.175 30.575 29.762 -0.604 0.000 1.510 39 H HN -0.181 8.099 8.280 -0.000 0.000 0.546 40 P HA -0.100 4.320 4.420 -0.000 0.000 0.219 40 P C 1.276 178.324 177.300 -0.419 0.000 1.146 40 P CA 1.461 64.400 63.100 -0.268 0.000 0.808 40 P CB 0.104 31.730 31.700 -0.123 0.000 0.779 41 G N -1.702 106.548 108.800 -0.915 0.000 2.920 41 G HA2 0.377 4.346 3.960 0.015 0.000 0.208 41 G HA3 0.377 4.346 3.960 0.015 0.000 0.208 41 G C 0.615 175.326 174.900 -0.315 0.000 1.159 41 G CA 0.346 45.078 45.100 -0.614 0.000 0.784 41 G HN 0.570 8.860 8.290 -0.000 0.000 0.535 42 G N 0.269 108.904 108.800 -0.275 0.000 2.707 42 G HA2 -0.124 3.845 3.960 0.015 0.000 0.686 42 G HA3 -0.124 3.845 3.960 0.015 0.000 0.686 42 G C 0.530 175.496 174.900 0.111 0.000 1.315 42 G CA 0.183 45.255 45.100 -0.046 0.000 0.832 42 G HN 0.497 8.787 8.290 -0.000 0.000 0.573 43 E N -0.476 119.748 120.200 0.040 0.000 2.170 43 E HA 0.017 4.376 4.350 0.015 0.000 0.191 43 E C 1.812 178.439 176.600 0.046 0.000 0.981 43 E CA 1.063 57.486 56.400 0.037 0.000 0.830 43 E CB 0.045 29.741 29.700 -0.005 0.000 0.775 43 E HN 0.650 9.010 8.360 -0.000 0.000 0.470 44 E N 0.721 120.944 120.200 0.039 0.000 2.085 44 E HA -0.180 4.179 4.350 0.015 0.000 0.194 44 E C 2.159 178.787 176.600 0.046 0.000 0.994 44 E CA 1.351 57.770 56.400 0.031 0.000 0.801 44 E CB 0.042 29.755 29.700 0.020 0.000 0.743 44 E HN 0.214 8.574 8.360 -0.000 0.000 0.453 45 V N 0.744 120.704 119.914 0.077 0.000 2.759 45 V HA -0.170 3.959 4.120 0.015 0.000 0.256 45 V C 1.855 177.997 176.094 0.079 0.000 1.080 45 V CA 1.168 63.523 62.300 0.092 0.000 1.101 45 V CB -0.105 31.804 31.823 0.143 0.000 0.698 45 V HN 0.240 8.430 8.190 -0.000 0.000 0.477 46 L N -0.769 120.492 121.223 0.064 0.000 2.127 46 L HA 0.020 4.369 4.340 0.015 0.000 0.203 46 L C 2.774 179.653 176.870 0.015 0.000 1.080 46 L CA 1.200 56.046 54.840 0.010 0.000 0.768 46 L CB -0.590 41.444 42.059 -0.041 0.000 0.924 46 L HN 0.153 8.383 8.230 -0.000 0.000 0.444 47 R N 0.312 120.824 120.500 0.019 0.000 2.120 47 R HA -0.181 4.169 4.340 0.015 0.000 0.234 47 R C 2.072 178.383 176.300 0.018 0.000 1.123 47 R CA 1.273 57.383 56.100 0.016 0.000 0.975 47 R CB -0.196 30.112 30.300 0.012 0.000 0.866 47 R HN 0.412 8.682 8.270 -0.000 0.000 0.446 48 E N 0.040 120.253 120.200 0.022 0.000 2.204 48 E HA -0.160 4.199 4.350 0.015 0.000 0.195 48 E C 1.633 178.246 176.600 0.022 0.000 0.990 48 E CA 0.823 57.236 56.400 0.021 0.000 0.821 48 E CB 0.248 29.963 29.700 0.025 0.000 0.750 48 E HN 0.244 8.604 8.360 -0.000 0.000 0.477 49 Q N -0.657 119.157 119.800 0.024 0.000 2.319 49 Q HA 0.208 4.557 4.340 0.015 0.000 0.202 49 Q C 0.135 176.151 176.000 0.027 0.000 0.896 49 Q CA 0.051 55.867 55.803 0.022 0.000 0.942 49 Q CB 0.654 29.403 28.738 0.018 0.000 1.083 49 Q HN 0.097 8.367 8.270 -0.000 0.000 0.510 50 A N 0.411 123.248 122.820 0.029 0.000 2.565 50 A HA 0.341 4.670 4.320 0.015 0.000 0.237 50 A C 1.336 178.951 177.584 0.051 0.000 1.053 50 A CA 1.173 53.237 52.037 0.046 0.000 0.755 50 A CB -0.303 18.719 19.000 0.036 0.000 0.980 50 A HN 0.548 8.698 8.150 -0.000 0.000 0.506 51 G N 0.999 109.851 108.800 0.087 0.000 2.199 51 G HA2 0.103 4.072 3.960 0.015 0.000 0.254 51 G HA3 0.103 4.072 3.960 0.015 0.000 0.254 51 G C 0.925 175.877 174.900 0.088 0.000 0.982 51 G CA 0.754 45.906 45.100 0.086 0.000 0.632 51 G HN 2.221 10.511 8.290 -0.000 0.000 0.529 52 G N -1.200 107.645 108.800 0.074 0.000 3.086 52 G HA2 0.537 4.506 3.960 0.015 0.000 0.282 52 G HA3 0.537 4.506 3.960 0.015 0.000 0.282 52 G C -1.731 173.200 174.900 0.052 0.000 1.343 52 G CA 0.248 45.386 45.100 0.065 0.000 0.895 52 G HN 0.207 8.497 8.290 -0.000 0.000 0.557 53 D N 0.337 120.759 120.400 0.038 0.000 2.295 53 D HA 0.484 5.133 4.640 0.015 0.000 0.248 53 D C 0.563 176.849 176.300 -0.023 0.000 1.154 53 D CA -0.084 53.919 54.000 0.005 0.000 0.857 53 D CB 1.528 42.336 40.800 0.013 0.000 1.117 53 D HN 0.403 8.773 8.370 -0.000 0.000 0.468 54 A N 3.107 125.891 122.820 -0.061 0.000 2.535 54 A HA 0.126 4.455 4.320 0.015 0.000 0.273 54 A C 1.695 179.242 177.584 -0.062 0.000 1.267 54 A CA -0.213 51.796 52.037 -0.047 0.000 0.940 54 A CB 0.126 19.101 19.000 -0.043 0.000 1.101 54 A HN 0.556 8.706 8.150 -0.000 0.000 0.521 55 T N 0.364 114.828 114.554 -0.149 0.000 2.635 55 T HA -0.218 4.141 4.350 0.015 0.000 0.267 55 T C 1.685 176.349 174.700 -0.060 0.000 1.040 55 T CA 2.105 64.066 62.100 -0.232 0.000 1.156 55 T CB -0.167 68.430 68.868 -0.453 0.000 0.863 55 T HN 0.670 8.910 8.240 -0.000 0.000 0.430 56 E N 0.942 121.117 120.200 -0.041 0.000 2.051 56 E HA -0.154 4.206 4.350 0.015 0.000 0.192 56 E C 2.230 178.861 176.600 0.051 0.000 0.991 56 E CA 1.381 57.787 56.400 0.009 0.000 0.799 56 E CB -0.198 29.503 29.700 0.003 0.000 0.748 56 E HN 0.537 8.897 8.360 -0.000 0.000 0.449 57 N N 0.197 118.935 118.700 0.064 0.000 2.188 57 N HA -0.157 4.592 4.740 0.015 0.000 0.184 57 N C 1.471 177.071 175.510 0.150 0.000 1.018 57 N CA 0.785 53.887 53.050 0.088 0.000 0.858 57 N CB -0.316 38.221 38.487 0.083 0.000 0.989 57 N HN 0.114 8.494 8.380 -0.000 0.000 0.426 58 F N 1.820 121.779 119.950 0.015 0.000 2.134 58 F HA -0.059 4.472 4.527 0.008 0.000 0.299 58 F C 1.988 177.883 175.800 0.159 0.000 1.097 58 F CA 1.305 59.340 58.000 0.057 0.000 1.264 58 F CB 0.063 38.993 39.000 -0.116 0.000 1.001 58 F HN -0.060 8.240 8.300 -0.000 0.000 0.479 59 E N -0.163 120.102 120.200 0.108 0.000 2.216 59 E HA -0.156 4.203 4.350 0.015 0.000 0.192 59 E C 1.680 178.278 176.600 -0.004 0.000 0.988 59 E CA 1.087 57.506 56.400 0.033 0.000 0.834 59 E CB -0.494 29.279 29.700 0.122 0.000 0.772 59 E HN 0.494 8.854 8.360 -0.000 0.000 0.479 60 D N 0.124 120.533 120.400 0.015 0.000 2.219 60 D HA -0.123 4.526 4.640 0.015 0.000 0.205 60 D C 1.909 178.190 176.300 -0.032 0.000 0.970 60 D CA 0.955 54.955 54.000 0.000 0.000 0.851 60 D CB 0.363 41.172 40.800 0.015 0.000 0.943 60 D HN 0.129 8.499 8.370 -0.000 0.000 0.488 61 V N -3.496 116.384 119.914 -0.057 0.000 3.406 61 V HA 0.335 4.464 4.120 0.015 0.000 0.263 61 V C 1.287 177.266 176.094 -0.193 0.000 1.172 61 V CA 0.415 62.639 62.300 -0.127 0.000 1.140 61 V CB -0.584 31.139 31.823 -0.167 0.000 0.784 61 V HN 0.174 8.364 8.190 -0.000 0.000 0.467 62 G N 1.084 109.786 108.800 -0.163 0.000 2.370 62 G HA2 -0.265 3.704 3.960 0.015 0.000 0.295 62 G HA3 -0.265 3.704 3.960 0.015 0.000 0.295 62 G C -0.245 174.533 174.900 -0.204 0.000 1.045 62 G CA 0.512 45.523 45.100 -0.149 0.000 1.199 62 G HN 0.854 9.144 8.290 -0.000 0.000 0.513 63 H N 0.589 119.452 119.070 -0.345 0.000 2.948 63 H HA 0.394 4.956 4.556 0.009 0.000 0.351 63 H C 1.591 176.848 175.328 -0.118 0.000 1.079 63 H CA 0.990 56.879 56.048 -0.266 0.000 1.407 63 H CB 0.725 30.208 29.762 -0.464 0.000 1.373 63 H HN 0.679 8.959 8.280 -0.000 0.000 0.605 64 S N 1.117 116.846 115.700 0.049 0.000 2.608 64 S HA 0.001 4.480 4.470 0.015 0.000 0.261 64 S C 1.423 176.073 174.600 0.083 0.000 1.314 64 S CA -0.227 58.001 58.200 0.047 0.000 0.992 64 S CB 1.025 64.247 63.200 0.038 0.000 0.935 64 S HN 0.697 9.007 8.310 -0.000 0.000 0.564 65 T N 0.931 115.520 114.554 0.060 0.000 2.788 65 T HA -0.099 4.260 4.350 0.015 0.000 0.268 65 T C 1.223 175.967 174.700 0.074 0.000 1.044 65 T CA 1.641 63.778 62.100 0.062 0.000 1.139 65 T CB -0.650 68.242 68.868 0.040 0.000 0.867 65 T HN 0.626 8.866 8.240 -0.000 0.000 0.454 66 D N 1.005 121.449 120.400 0.073 0.000 2.144 66 D HA -0.006 4.643 4.640 0.015 0.000 0.200 66 D C 2.320 178.687 176.300 0.111 0.000 0.978 66 D CA 1.101 55.147 54.000 0.077 0.000 0.833 66 D CB -0.248 40.594 40.800 0.071 0.000 0.961 66 D HN 0.403 8.773 8.370 -0.000 0.000 0.470 67 A N 1.109 124.021 122.820 0.153 0.000 1.902 67 A HA -0.174 4.155 4.320 0.015 0.000 0.217 67 A C 2.193 179.898 177.584 0.200 0.000 1.181 67 A CA 1.142 53.313 52.037 0.223 0.000 0.623 67 A CB -0.364 18.838 19.000 0.337 0.000 0.818 67 A HN 0.129 8.279 8.150 -0.000 0.000 0.443 68 R N -0.598 120.017 120.500 0.192 0.000 2.092 68 R HA -0.050 4.299 4.340 0.015 0.000 0.231 68 R C 1.992 178.355 176.300 0.104 0.000 1.119 68 R CA 1.154 57.364 56.100 0.184 0.000 0.970 68 R CB -0.194 30.216 30.300 0.183 0.000 0.864 68 R HN 0.428 8.698 8.270 -0.000 0.000 0.440 69 E N 0.826 121.071 120.200 0.075 0.000 2.106 69 E HA -0.165 4.194 4.350 0.015 0.000 0.192 69 E C 1.924 178.527 176.600 0.005 0.000 0.984 69 E CA 0.812 57.232 56.400 0.033 0.000 0.806 69 E CB -0.098 29.617 29.700 0.025 0.000 0.750 69 E HN 0.148 8.508 8.360 -0.000 0.000 0.458 70 L N 1.263 122.500 121.223 0.022 0.000 2.109 70 L HA -0.123 4.227 4.340 0.015 0.000 0.207 70 L C 2.322 179.145 176.870 -0.078 0.000 1.086 70 L CA 1.977 56.800 54.840 -0.027 0.000 0.760 70 L CB -0.761 41.328 42.059 0.049 0.000 0.910 70 L HN 0.065 8.295 8.230 -0.000 0.000 0.437 71 S N -0.798 114.916 115.700 0.024 0.000 2.400 71 S HA -0.268 4.212 4.470 0.015 0.000 0.232 71 S C 1.950 176.649 174.600 0.165 0.000 1.025 71 S CA 1.362 59.628 58.200 0.110 0.000 0.993 71 S CB -0.712 62.496 63.200 0.013 0.000 0.808 71 S HN 0.580 8.890 8.310 -0.000 0.000 0.478 72 K N 1.140 121.563 120.400 0.038 0.000 2.211 72 K HA -0.100 4.229 4.320 0.015 0.000 0.204 72 K C 2.436 178.926 176.600 -0.183 0.000 1.047 72 K CA 1.669 57.929 56.287 -0.046 0.000 0.935 72 K CB -0.757 31.707 32.500 -0.061 0.000 0.728 72 K HN 0.805 9.055 8.250 -0.000 0.000 0.452 73 T N -1.483 112.870 114.554 -0.334 0.000 3.007 73 T HA -0.076 4.283 4.350 0.015 0.000 0.270 73 T C 1.257 175.620 174.700 -0.562 0.000 1.107 73 T CA 0.699 62.499 62.100 -0.499 0.000 1.118 73 T CB -0.190 68.272 68.868 -0.677 0.000 0.889 73 T HN 0.027 8.267 8.240 -0.000 0.000 0.506 74 F N 0.861 120.744 119.950 -0.113 0.000 2.727 74 F HA 0.512 5.052 4.527 0.021 0.000 0.302 74 F C 0.777 176.419 175.800 -0.264 0.000 1.097 74 F CA -1.800 56.125 58.000 -0.124 0.000 1.330 74 F CB -0.283 38.683 39.000 -0.057 0.000 1.084 74 F HN 0.135 8.435 8.300 -0.000 0.000 0.578 75 I N 2.538 122.934 120.570 -0.290 0.000 2.556 75 I HA -0.004 4.175 4.170 0.015 0.000 0.284 75 I C 1.320 177.210 176.117 -0.379 0.000 1.114 75 I CA 0.277 61.245 61.300 -0.554 0.000 1.418 75 I CB 0.803 38.473 38.000 -0.551 0.000 1.394 75 I HN 0.165 8.375 8.210 -0.000 0.000 0.552 76 I N 2.169 122.478 120.570 -0.435 0.000 4.154 76 I HA 0.613 4.792 4.170 0.015 0.000 0.334 76 I C 0.624 176.609 176.117 -0.221 0.000 1.371 76 I CA -0.153 60.941 61.300 -0.344 0.000 1.110 76 I CB 0.506 38.204 38.000 -0.503 0.000 1.085 76 I HN 0.658 8.868 8.210 -0.000 0.000 0.398 77 G N 0.836 109.488 108.800 -0.247 0.000 2.344 77 G HA2 0.317 4.287 3.960 0.015 0.000 0.282 77 G HA3 0.317 4.287 3.960 0.015 0.000 0.282 77 G C -1.936 172.894 174.900 -0.118 0.000 1.281 77 G CA -0.655 44.376 45.100 -0.116 0.000 0.877 77 G HN 0.199 8.489 8.290 -0.000 0.000 0.494 78 E N -1.164 119.018 120.200 -0.030 0.000 2.392 78 E HA 0.545 4.904 4.350 0.015 0.000 0.269 78 E C -1.129 175.690 176.600 0.365 0.000 0.924 78 E CA -0.984 55.489 56.400 0.122 0.000 0.784 78 E CB 2.896 32.673 29.700 0.128 0.000 1.292 78 E HN 0.451 8.811 8.360 -0.000 0.000 0.447 79 L N 2.569 123.993 121.223 0.335 0.000 2.410 79 L HA 0.071 4.420 4.340 0.015 0.000 0.273 79 L C 0.056 177.075 176.870 0.248 0.000 1.152 79 L CA 0.102 55.128 54.840 0.310 0.000 0.855 79 L CB 0.184 42.402 42.059 0.265 0.000 1.129 79 L HN 0.530 8.760 8.230 -0.000 0.000 0.463 80 H N 6.996 126.143 119.070 0.128 0.000 3.094 80 H HA 0.003 4.568 4.556 0.014 0.000 0.320 80 H C -1.805 173.377 175.328 -0.244 0.000 1.000 80 H CA -0.842 55.130 56.048 -0.126 0.000 1.413 80 H CB 0.982 30.722 29.762 -0.037 0.000 1.405 80 H HN 0.547 8.827 8.280 -0.000 0.000 0.586 81 P HA -0.174 4.246 4.420 -0.000 0.000 0.217 81 P C 1.039 178.309 177.300 -0.050 0.000 1.151 81 P CA 1.437 64.354 63.100 -0.306 0.000 0.849 81 P CB 0.333 31.771 31.700 -0.437 0.000 0.787 82 D N -1.075 119.462 120.400 0.229 0.000 2.264 82 D HA -0.116 4.533 4.640 0.015 0.000 0.208 82 D C 1.042 177.354 176.300 0.020 0.000 0.966 82 D CA 1.045 55.099 54.000 0.090 0.000 0.864 82 D CB -0.359 40.452 40.800 0.018 0.000 0.933 82 D HN 0.208 8.578 8.370 -0.000 0.000 0.499 83 D N 0.052 120.477 120.400 0.042 0.000 2.350 83 D HA 0.059 4.708 4.640 0.015 0.000 0.213 83 D C 0.910 177.220 176.300 0.016 0.000 1.031 83 D CA 0.101 54.118 54.000 0.029 0.000 0.861 83 D CB 0.653 41.493 40.800 0.067 0.000 0.926 83 D HN 0.178 8.548 8.370 -0.000 0.000 0.520 84 R N 0.000 120.465 120.500 -0.058 0.000 2.786 84 R HA 0.000 4.349 4.340 0.015 0.000 0.208 84 R CA 0.000 56.017 56.100 -0.138 0.000 0.921 84 R CB 0.000 30.024 30.300 -0.460 0.000 0.687 84 R HN 0.000 8.270 8.270 -0.000 0.000 0.535