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 4ull_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 4.353 4.350 0.005 0.000 0.000 1 T C 0.000 174.708 174.700 0.013 0.000 0.000 1 T CA 0.000 62.104 62.100 0.007 0.000 0.000 1 T CB 0.000 68.870 68.868 0.003 0.000 0.000 2 P HA 0.191 4.625 4.420 0.023 0.000 0.225 2 P C -1.661 175.659 177.300 0.033 0.000 1.768 2 P CA -0.459 62.656 63.100 0.024 0.000 0.943 2 P CB -0.890 30.826 31.700 0.025 0.000 1.936 3 D N -0.219 120.199 120.400 0.030 0.000 2.360 3 D HA -0.026 4.638 4.640 0.040 0.000 0.289 3 D C 0.572 176.901 176.300 0.049 0.000 1.183 3 D CA -0.149 53.873 54.000 0.037 0.000 1.082 3 D CB 1.342 42.158 40.800 0.027 0.000 1.146 3 D HN -0.118 8.187 8.370 0.024 0.079 0.545 4 c N -2.156 116.475 118.600 0.053 0.000 3.373 4 c HA 0.386 4.995 4.570 0.066 0.000 0.139 4 c C -1.829 172.300 174.090 0.064 0.000 2.679 4 c CA 0.234 56.604 56.329 0.068 0.000 0.842 4 c CB 1.177 43.740 42.510 0.088 0.000 1.422 4 c HN -0.233 8.025 8.230 0.046 0.000 0.663 5 V N -1.186 118.767 119.914 0.064 0.000 3.149 5 V HA 0.848 4.999 4.120 0.052 0.000 0.310 5 V C -1.542 174.583 176.094 0.051 0.000 1.353 5 V CA -2.952 59.382 62.300 0.056 0.000 1.040 5 V CB 2.067 33.925 31.823 0.058 0.000 1.136 5 V HN 0.713 8.842 8.190 0.068 0.102 0.477 6 T N -2.488 112.094 114.554 0.047 0.000 2.880 6 T HA 0.334 4.812 4.350 0.054 -0.096 0.279 6 T C 0.372 175.105 174.700 0.056 0.000 0.990 6 T CA -2.255 59.875 62.100 0.050 0.000 0.938 6 T CB 1.419 70.313 68.868 0.043 0.000 1.206 6 T HN 0.587 9.246 8.240 0.044 -0.393 0.573 7 G N -0.707 108.130 108.800 0.063 0.000 4.370 7 G HA2 0.253 4.247 3.960 0.057 0.000 0.295 7 G HA3 0.253 4.261 3.960 0.079 0.000 0.295 7 G C -0.971 173.963 174.900 0.057 0.000 1.312 7 G CA -0.233 44.906 45.100 0.065 0.000 0.845 7 G HN 0.209 8.519 8.290 0.064 0.018 0.531 8 K N 4.073 124.501 120.400 0.046 0.000 3.018 8 K HA -0.043 4.391 4.320 0.039 -0.091 0.341 8 K C -0.533 176.091 176.600 0.039 0.000 1.018 8 K CA 0.091 56.402 56.287 0.039 0.000 1.146 8 K CB 0.796 33.316 32.500 0.034 0.000 1.160 8 K HN 0.077 8.439 8.250 0.043 -0.085 0.471 9 V N -2.009 117.927 119.914 0.037 0.000 3.138 9 V HA 0.105 4.256 4.120 0.051 0.000 0.307 9 V C -1.268 174.858 176.094 0.052 0.000 0.985 9 V CA -0.383 61.941 62.300 0.042 0.000 1.291 9 V CB -0.049 31.788 31.823 0.024 0.000 0.933 9 V HN 0.226 8.436 8.190 0.034 0.000 0.504 10 E N 5.876 126.119 120.200 0.071 0.000 2.464 10 E HA 0.285 4.677 4.350 0.070 0.000 0.260 10 E C -1.948 174.766 176.600 0.190 0.000 1.318 10 E CA -2.047 54.406 56.400 0.088 0.000 1.571 10 E CB -1.145 28.590 29.700 0.058 0.000 1.525 10 E HN 0.360 8.761 8.360 0.067 0.000 0.449 11 Y N -0.483 119.808 120.300 -0.015 0.000 2.849 11 Y HA -0.211 4.323 4.550 -0.026 0.000 0.134 11 Y C -3.081 172.804 175.900 -0.025 0.000 2.368 11 Y CA 0.473 58.558 58.100 -0.024 0.000 1.245 11 Y CB -0.162 38.280 38.460 -0.029 0.000 1.899 11 Y HN -0.583 7.692 8.280 0.103 0.067 0.266 12 T N 9.262 123.677 114.554 -0.232 0.000 3.053 12 T HA 0.146 4.598 4.350 0.007 -0.099 0.363 12 T C -1.365 173.138 174.700 -0.328 0.000 1.239 12 T CA -0.443 61.576 62.100 -0.135 0.000 1.071 12 T CB 0.193 69.046 68.868 -0.025 0.000 1.089 12 T HN 0.106 8.163 8.240 -0.305 0.000 0.527 13 K N 9.204 129.377 120.400 -0.380 0.000 2.166 13 K HA -0.010 4.007 4.320 -0.505 0.000 0.273 13 K C -1.155 175.257 176.600 -0.313 0.000 1.095 13 K CA -0.255 55.798 56.287 -0.390 0.000 0.985 13 K CB 0.368 32.745 32.500 -0.205 0.000 1.172 13 K HN 0.247 8.373 8.250 -0.206 0.000 0.401 14 Y N 6.867 126.790 120.300 -0.629 0.000 2.304 14 Y HA 0.024 3.920 4.550 -1.090 0.000 0.327 14 Y C -1.604 173.993 175.900 -0.504 0.000 1.209 14 Y CA 0.763 58.142 58.100 -1.203 0.000 1.299 14 Y CB 1.508 38.565 38.460 -2.338 0.000 1.249 14 Y HN -0.230 7.829 8.280 -0.369 0.000 0.519 15 N N 2.945 121.295 118.700 -0.583 0.000 2.323 15 N HA -0.115 4.014 4.740 -1.017 0.000 0.318 15 N C -0.675 174.876 175.510 0.069 0.000 0.772 15 N CA 0.036 52.800 53.050 -0.477 0.000 0.619 15 N CB 0.299 38.664 38.487 -0.203 0.000 2.293 15 N HN 0.198 8.667 8.380 0.148 0.000 1.086 16 D N 1.911 122.542 120.400 0.386 0.000 2.081 16 D HA -0.172 4.606 4.640 0.231 0.000 0.194 16 D C -0.015 176.508 176.300 0.372 0.000 0.986 16 D CA 2.868 57.077 54.000 0.347 0.000 0.837 16 D CB 0.260 41.269 40.800 0.348 0.000 0.985 16 D HN 0.311 9.002 8.370 0.535 0.000 0.448 17 D N -6.979 113.769 120.400 0.580 0.000 1.274 17 D HA -0.068 4.881 4.640 0.516 0.000 0.860 17 D C -1.494 174.991 176.300 0.310 0.000 0.364 17 D CA 0.850 55.116 54.000 0.443 0.000 1.382 17 D CB 0.568 41.475 40.800 0.177 0.000 0.968 17 D HN -0.601 8.244 8.370 0.791 0.000 0.390 18 D N -4.585 115.631 120.400 -0.307 0.000 2.001 18 D HA 0.093 3.895 4.640 -1.397 0.000 0.348 18 D C 0.929 176.279 176.300 -1.583 0.000 1.074 18 D CA 0.553 53.891 54.000 -1.103 0.000 0.928 18 D CB 0.627 41.137 40.800 -0.484 0.000 1.823 18 D HN -0.475 7.804 8.370 -0.151 0.000 0.540 19 T N 0.654 114.806 114.554 -0.670 0.000 2.486 19 T HA -0.107 4.304 4.350 -0.188 -0.174 0.257 19 T C 0.643 175.240 174.700 -0.171 0.000 1.175 19 T CA 3.258 65.213 62.100 -0.242 0.000 1.207 19 T CB 0.371 69.308 68.868 0.114 0.000 0.864 19 T HN -0.261 7.769 8.240 -0.349 0.000 0.405 20 F N -5.588 114.467 119.950 0.175 0.000 2.183 20 F HA -0.418 4.224 4.527 -0.014 -0.124 0.318 20 F C -1.357 174.273 175.800 -0.284 0.000 0.210 20 F CA 0.238 58.236 58.000 -0.004 0.000 0.912 20 F CB -1.616 37.396 39.000 0.020 0.000 4.135 20 F HN -0.049 8.854 8.300 0.522 -0.290 0.137 21 T N 1.366 115.772 114.554 -0.246 0.000 2.864 21 T HA 0.275 4.537 4.350 -0.437 -0.174 0.310 21 T C -0.987 173.670 174.700 -0.072 0.000 1.040 21 T CA 0.160 61.995 62.100 -0.442 0.000 0.977 21 T CB 0.360 68.765 68.868 -0.772 0.000 0.976 21 T HN 0.491 8.537 8.240 -0.111 0.127 0.459 22 V N 7.105 127.023 119.914 0.007 0.000 2.461 22 V HA -0.028 4.155 4.120 0.106 0.000 0.275 22 V C -1.075 175.073 176.094 0.090 0.000 1.047 22 V CA -0.969 61.379 62.300 0.081 0.000 0.955 22 V CB 0.426 32.295 31.823 0.077 0.000 0.988 22 V HN 0.583 8.768 8.190 -0.009 0.000 0.471 23 K N 9.190 129.695 120.400 0.175 0.000 2.457 23 K HA 0.332 4.797 4.320 0.020 -0.133 0.226 23 K C -1.730 174.919 176.600 0.081 0.000 1.114 23 K CA -1.100 55.246 56.287 0.099 0.000 1.089 23 K CB -0.386 32.158 32.500 0.073 0.000 1.739 23 K HN 0.832 9.134 8.250 0.255 0.101 0.473 24 V N -2.256 117.689 119.914 0.052 0.000 3.076 24 V HA 0.364 4.512 4.120 0.046 0.000 0.311 24 V C -1.032 175.080 176.094 0.031 0.000 1.346 24 V CA -3.123 59.205 62.300 0.046 0.000 1.056 24 V CB 2.547 34.404 31.823 0.057 0.000 1.093 24 V HN -0.170 8.044 8.190 0.040 0.000 0.468 25 G N -0.617 108.204 108.800 0.035 0.000 2.815 25 G HA2 -0.504 3.535 3.960 0.038 0.000 0.326 25 G HA3 -0.504 3.669 3.960 0.037 -0.191 0.326 25 G C 0.100 175.015 174.900 0.025 0.000 1.191 25 G CA 2.484 47.605 45.100 0.034 0.000 0.965 25 G HN 0.511 8.785 8.290 0.039 0.040 0.564 26 D N 2.899 123.310 120.400 0.018 0.000 2.562 26 D HA 0.265 4.913 4.640 0.013 0.000 0.246 26 D C -0.458 175.837 176.300 -0.009 0.000 1.347 26 D CA -0.110 53.898 54.000 0.014 0.000 0.800 26 D CB 1.869 42.687 40.800 0.030 0.000 1.111 26 D HN -0.246 8.134 8.370 0.016 0.000 0.508 27 K N -0.605 119.774 120.400 -0.034 0.000 2.499 27 K HA 0.349 4.615 4.320 -0.089 0.000 0.284 27 K C -2.732 173.822 176.600 -0.077 0.000 1.039 27 K CA -1.631 54.599 56.287 -0.095 0.000 0.873 27 K CB 3.636 36.009 32.500 -0.212 0.000 1.545 27 K HN 0.109 8.349 8.250 -0.017 0.000 0.402 28 E N -0.216 119.921 120.200 -0.105 0.000 2.263 28 E HA 0.892 5.447 4.350 -0.027 -0.221 0.268 28 E C -1.510 175.054 176.600 -0.060 0.000 0.884 28 E CA -1.481 54.881 56.400 -0.064 0.000 0.766 28 E CB 2.544 32.192 29.700 -0.086 0.000 1.196 28 E HN 0.027 8.294 8.360 -0.155 0.000 0.416 29 L N -0.006 121.201 121.223 -0.027 0.000 3.079 29 L HA 0.489 4.846 4.340 0.028 0.000 0.278 29 L C -3.102 173.785 176.870 0.028 0.000 1.026 29 L CA -0.142 54.709 54.840 0.018 0.000 0.963 29 L CB 2.274 44.353 42.059 0.033 0.000 1.526 29 L HN 0.428 8.548 8.230 -0.015 0.101 0.397 30 F N -1.507 118.490 119.950 0.078 0.000 2.496 30 F HA 0.513 5.313 4.527 0.119 -0.201 0.344 30 F C 0.179 176.036 175.800 0.096 0.000 1.155 30 F CA 1.273 59.332 58.000 0.097 0.000 1.302 30 F CB 1.436 40.488 39.000 0.086 0.000 1.159 30 F HN 0.109 8.622 8.300 0.356 0.000 0.595 31 T N 0.313 115.057 114.554 0.317 0.000 3.109 31 T HA 0.365 4.848 4.350 0.222 0.000 0.311 31 T C -2.276 172.534 174.700 0.183 0.000 1.011 31 T CA -1.493 60.732 62.100 0.209 0.000 1.026 31 T CB 1.512 70.456 68.868 0.127 0.000 1.047 31 T HN 0.278 8.744 8.240 0.377 0.000 0.448 32 N N 6.065 124.895 118.700 0.216 0.000 2.260 32 N HA 0.381 5.185 4.740 0.108 0.000 0.293 32 N C -1.400 174.269 175.510 0.266 0.000 1.058 32 N CA -0.909 52.259 53.050 0.196 0.000 0.824 32 N CB 3.311 41.918 38.487 0.199 0.000 1.551 32 N HN 0.208 8.746 8.380 0.263 0.000 0.475 33 R N 2.790 123.401 120.500 0.185 0.000 4.061 33 R HA 0.077 4.414 4.340 -0.004 0.000 0.064 33 R C -1.855 174.622 176.300 0.295 0.000 0.748 33 R CA 0.999 57.129 56.100 0.049 0.000 2.017 33 R CB 1.655 31.863 30.300 -0.153 0.000 1.493 33 R HN 0.465 8.822 8.270 0.146 0.000 0.437 34 W N -2.366 118.864 121.300 -0.118 0.000 0.788 34 W HA -0.012 4.619 4.660 -0.048 0.000 0.136 34 W C -1.944 174.522 176.519 -0.089 0.000 0.602 34 W CA 1.278 58.575 57.345 -0.081 0.000 0.384 34 W CB 0.477 29.889 29.460 -0.081 0.000 0.613 34 W HN 0.008 8.393 8.180 0.341 0.000 0.383 35 N N 1.232 119.269 118.700 -1.105 0.000 3.664 35 N HA 0.017 4.610 4.740 -0.757 -0.307 0.139 35 N C -1.639 173.201 175.510 -1.117 0.000 1.286 35 N CA 0.795 53.077 53.050 -1.280 0.000 1.541 35 N CB 0.229 37.760 38.487 -1.594 0.000 1.689 35 N HN -0.775 7.260 8.380 -0.576 0.000 0.695 36 L N 1.574 122.459 121.223 -0.563 0.000 2.395 36 L HA -0.204 4.009 4.340 -0.212 0.000 0.218 36 L C 0.604 177.316 176.870 -0.263 0.000 1.130 36 L CA 1.812 56.481 54.840 -0.285 0.000 0.826 36 L CB 0.559 42.549 42.059 -0.114 0.000 0.941 36 L HN 0.129 8.384 8.230 -0.459 -0.301 0.451 37 Q N -0.041 119.569 119.800 -0.318 0.000 2.077 37 Q HA -0.545 3.756 4.340 -0.065 0.000 0.206 37 Q C 2.131 178.021 176.000 -0.184 0.000 0.989 37 Q CA 4.096 59.793 55.803 -0.176 0.000 0.853 37 Q CB -0.445 28.200 28.738 -0.155 0.000 0.907 37 Q HN 0.213 8.528 8.270 -0.424 -0.300 0.418 38 S N -0.570 114.970 115.700 -0.267 0.000 2.387 38 S HA -0.303 4.048 4.470 -0.199 0.000 0.230 38 S C 2.127 176.565 174.600 -0.270 0.000 1.035 38 S CA 3.461 61.511 58.200 -0.251 0.000 1.014 38 S CB -0.267 62.761 63.200 -0.287 0.000 0.836 38 S HN -0.633 7.641 8.310 -0.350 -0.173 0.466 39 L N 1.559 122.613 121.223 -0.281 0.000 2.044 39 L HA -0.138 3.881 4.340 -0.535 0.000 0.205 39 L C 2.543 179.314 176.870 -0.166 0.000 1.075 39 L CA 3.121 57.780 54.840 -0.301 0.000 0.747 39 L CB 0.007 41.982 42.059 -0.139 0.000 0.903 39 L HN -0.772 7.182 8.230 -0.274 0.112 0.435 40 L N -1.473 119.691 121.223 -0.098 0.000 2.083 40 L HA -0.420 3.909 4.340 -0.019 0.000 0.209 40 L C 2.681 179.517 176.870 -0.056 0.000 1.083 40 L CA 3.262 58.077 54.840 -0.041 0.000 0.752 40 L CB -0.540 41.520 42.059 0.001 0.000 0.899 40 L HN 0.059 8.225 8.230 -0.107 0.000 0.433 41 L N -1.371 119.801 121.223 -0.083 0.000 1.982 41 L HA -0.363 3.942 4.340 -0.059 0.000 0.206 41 L C 1.968 178.784 176.870 -0.089 0.000 1.078 41 L CA 3.584 58.376 54.840 -0.080 0.000 0.749 41 L CB -0.771 41.233 42.059 -0.091 0.000 0.894 41 L HN 0.546 8.602 8.230 -0.102 0.113 0.436 42 S N -0.257 115.364 115.700 -0.131 0.000 2.392 42 S HA -0.487 3.926 4.470 -0.096 0.000 0.232 42 S C 2.224 176.770 174.600 -0.091 0.000 1.041 42 S CA 3.786 61.907 58.200 -0.131 0.000 1.026 42 S CB -0.783 62.282 63.200 -0.224 0.000 0.845 42 S HN 0.094 8.209 8.310 -0.162 0.098 0.465 43 A N 3.642 126.408 122.820 -0.090 0.000 1.828 43 A HA -0.286 4.033 4.320 -0.003 0.000 0.215 43 A C 2.153 179.730 177.584 -0.012 0.000 1.203 43 A CA 3.004 55.025 52.037 -0.027 0.000 0.614 43 A CB -0.921 18.075 19.000 -0.008 0.000 0.844 43 A HN 0.047 8.106 8.150 -0.123 0.017 0.445 44 Q N -1.185 118.606 119.800 -0.016 0.000 2.135 44 Q HA -0.310 4.172 4.340 0.000 -0.141 0.204 44 Q C 2.446 178.437 176.000 -0.014 0.000 0.981 44 Q CA 2.734 58.531 55.803 -0.009 0.000 0.856 44 Q CB -0.008 28.723 28.738 -0.012 0.000 0.902 44 Q HN -0.673 7.583 8.270 -0.023 0.000 0.425 45 I N -1.943 118.612 120.570 -0.025 0.000 2.142 45 I HA -0.386 3.771 4.170 -0.022 0.000 0.240 45 I C 2.046 178.154 176.117 -0.014 0.000 1.078 45 I CA 3.055 64.340 61.300 -0.025 0.000 1.343 45 I CB 0.103 38.081 38.000 -0.037 0.000 1.046 45 I HN 0.385 8.455 8.210 -0.036 0.119 0.405 46 T N -3.806 110.741 114.554 -0.012 0.000 2.896 46 T HA -0.081 4.270 4.350 0.002 0.000 0.263 46 T C 1.168 175.874 174.700 0.010 0.000 1.050 46 T CA 1.853 63.955 62.100 0.003 0.000 1.140 46 T CB 1.368 70.243 68.868 0.012 0.000 0.877 46 T HN 0.031 8.145 8.240 -0.020 0.114 0.457 47 G N 1.308 110.115 108.800 0.011 0.000 3.394 47 G HA2 0.127 4.096 3.960 0.014 0.000 0.153 47 G HA3 0.127 4.102 3.960 0.025 0.000 0.153 47 G C -2.504 172.405 174.900 0.015 0.000 1.355 47 G CA 0.888 45.998 45.100 0.017 0.000 1.281 47 G HN 0.343 8.509 8.290 0.006 0.128 0.738 48 M N -2.626 116.987 119.600 0.023 0.000 4.105 48 M HA -0.080 4.405 4.480 0.020 0.006 0.412 48 M C -2.772 173.548 176.300 0.033 0.000 1.532 48 M CA 0.259 55.572 55.300 0.023 0.000 0.578 48 M CB -0.961 31.649 32.600 0.017 0.000 3.027 48 M HN -0.152 8.157 8.290 0.031 0.000 0.483 49 T N 0.257 114.838 114.554 0.045 0.000 4.024 49 T HA 0.190 4.588 4.350 0.048 -0.019 0.193 49 T C -0.946 173.795 174.700 0.069 0.000 0.697 49 T CA 0.312 62.442 62.100 0.050 0.000 1.393 49 T CB -0.143 68.749 68.868 0.040 0.000 0.962 49 T HN 0.207 8.391 8.240 0.051 0.087 0.583 50 V N 0.047 120.014 119.914 0.089 0.000 4.057 50 V HA 0.616 4.865 4.120 0.140 -0.045 0.264 50 V C -0.417 175.737 176.094 0.099 0.000 0.923 50 V CA -1.663 60.715 62.300 0.130 0.000 0.799 50 V CB 0.465 32.406 31.823 0.197 0.000 1.166 50 V HN -0.067 8.067 8.190 0.080 0.105 0.375 51 T N 2.379 116.997 114.554 0.107 0.000 2.906 51 T HA 0.222 4.709 4.350 0.064 -0.098 0.302 51 T C -1.738 173.011 174.700 0.082 0.000 1.002 51 T CA -0.149 61.995 62.100 0.073 0.000 0.988 51 T CB 1.174 70.068 68.868 0.044 0.000 0.972 51 T HN -0.219 8.097 8.240 0.147 0.012 0.447 52 I N 7.195 127.811 120.570 0.076 0.000 2.331 52 I HA 0.225 4.452 4.170 0.095 0.000 0.292 52 I C -1.347 174.816 176.117 0.077 0.000 0.998 52 I CA -1.918 59.432 61.300 0.082 0.000 1.267 52 I CB -0.156 37.889 38.000 0.075 0.000 1.386 52 I HN 0.303 8.343 8.210 0.068 0.210 0.476 53 K N 3.363 123.813 120.400 0.083 0.000 2.614 53 K HA 0.365 4.736 4.320 0.086 0.000 0.293 53 K C -1.443 175.216 176.600 0.098 0.000 1.045 53 K CA -0.704 55.632 56.287 0.082 0.000 0.880 53 K CB 2.854 35.391 32.500 0.061 0.000 1.552 53 K HN 0.013 8.317 8.250 0.090 0.000 0.404 54 T N -2.980 111.630 114.554 0.093 0.000 0.541 54 T HA -0.585 3.815 4.350 0.084 0.000 0.774 54 T C -0.871 173.908 174.700 0.132 0.000 0.992 54 T CA 1.298 63.461 62.100 0.106 0.000 4.077 54 T CB -0.080 68.860 68.868 0.120 0.000 2.303 54 T HN 0.342 8.630 8.240 0.080 0.000 0.398 55 N N -0.078 118.691 118.700 0.115 0.000 2.727 55 N HA -0.476 4.292 4.740 0.047 0.000 0.251 55 N C 0.259 175.827 175.510 0.097 0.000 1.040 55 N CA 0.506 53.615 53.050 0.098 0.000 0.712 55 N CB -0.541 38.047 38.487 0.169 0.000 0.912 55 N HN 0.235 8.671 8.380 0.094 0.000 0.545 56 A N -1.634 121.236 122.820 0.083 0.000 1.470 56 A HA -0.343 4.023 4.320 0.076 0.000 0.224 56 A C -0.225 177.446 177.584 0.144 0.000 0.453 56 A CA 2.024 54.120 52.037 0.098 0.000 1.102 56 A CB -1.599 17.460 19.000 0.099 0.000 1.462 56 A HN 0.242 8.433 8.150 0.068 0.000 0.719 57 c N -2.660 116.031 118.600 0.150 0.000 4.507 57 c HA -0.434 4.273 4.570 0.123 -0.063 0.285 57 c C -1.299 172.903 174.090 0.187 0.000 1.335 57 c CA 0.918 57.339 56.329 0.154 0.000 1.953 57 c CB -2.115 40.486 42.510 0.152 0.000 1.262 57 c HN -0.066 8.164 8.230 0.138 0.082 0.776 58 H N 0.343 119.454 119.070 0.070 0.000 3.179 58 H HA 0.049 4.643 4.556 0.063 0.000 0.331 58 H C -1.195 174.178 175.328 0.074 0.000 1.013 58 H CA -0.081 56.005 56.048 0.063 0.000 1.430 58 H CB 2.208 31.998 29.762 0.047 0.000 1.895 58 H HN -0.482 7.891 8.280 0.206 0.030 0.468 59 N N 5.656 124.417 118.700 0.103 0.000 2.525 59 N HA -0.284 4.538 4.740 0.137 0.000 0.283 59 N C -0.473 175.130 175.510 0.154 0.000 1.259 59 N CA 0.721 53.853 53.050 0.137 0.000 0.689 59 N CB -0.218 38.352 38.487 0.139 0.000 0.899 59 N HN 0.674 9.050 8.380 -0.007 0.000 0.541 60 G N -1.377 107.538 108.800 0.192 0.000 2.473 60 G HA2 -0.364 3.912 3.960 0.271 0.000 0.289 60 G HA3 -0.364 3.689 3.960 0.156 0.000 0.289 60 G C -1.480 173.514 174.900 0.157 0.000 1.084 60 G CA -0.057 45.161 45.100 0.197 0.000 1.215 60 G HN 0.309 8.784 8.290 0.204 -0.063 0.527 61 G N -1.897 106.999 108.800 0.160 0.000 3.022 61 G HA2 0.733 5.135 3.960 0.146 0.000 0.284 61 G HA3 0.733 4.903 3.960 0.139 -0.126 0.284 61 G C -1.760 173.241 174.900 0.169 0.000 1.375 61 G CA -0.960 44.230 45.100 0.151 0.000 0.902 61 G HN -0.777 7.611 8.290 0.163 0.000 0.538 62 G N -0.661 108.240 108.800 0.168 0.000 2.684 62 G HA2 -0.417 3.918 3.960 0.155 0.000 0.229 62 G HA3 -0.417 3.629 3.960 0.143 0.000 0.229 62 G C -1.588 173.455 174.900 0.239 0.000 0.927 62 G CA 0.324 45.526 45.100 0.171 0.000 1.147 62 G HN -0.242 8.207 8.290 0.156 -0.066 0.402 63 F N 4.875 124.870 119.950 0.075 0.000 2.324 63 F HA 0.423 5.005 4.527 0.092 0.000 0.260 63 F C -1.272 174.571 175.800 0.072 0.000 1.073 63 F CA 0.759 58.803 58.000 0.073 0.000 1.073 63 F CB 2.411 41.439 39.000 0.046 0.000 1.114 63 F HN -0.454 8.029 8.300 0.305 0.000 0.588 64 S N -1.171 114.403 115.700 -0.210 0.000 2.661 64 S HA 0.114 4.334 4.470 -0.416 0.000 0.245 64 S C -0.880 173.646 174.600 -0.123 0.000 1.117 64 S CA -0.577 57.410 58.200 -0.356 0.000 1.091 64 S CB 0.615 63.515 63.200 -0.500 0.000 0.887 64 S HN -0.108 8.314 8.310 0.186 0.000 0.491 65 E N 1.200 121.388 120.200 -0.020 0.000 2.373 65 E HA 0.177 4.500 4.350 -0.045 0.000 0.251 65 E C -2.905 173.714 176.600 0.031 0.000 0.923 65 E CA -0.405 55.992 56.400 -0.005 0.000 0.798 65 E CB 2.474 32.185 29.700 0.019 0.000 1.303 65 E HN -0.134 8.238 8.360 0.020 0.000 0.412 66 V N 2.968 122.901 119.914 0.032 0.000 2.851 66 V HA 0.681 5.156 4.120 0.081 -0.306 0.307 66 V C -1.012 175.089 176.094 0.011 0.000 1.129 66 V CA -1.523 60.835 62.300 0.097 0.000 0.932 66 V CB 3.752 35.711 31.823 0.227 0.000 1.024 66 V HN 0.184 8.369 8.190 -0.010 0.000 0.426 67 I N 6.303 126.882 120.570 0.016 0.000 2.321 67 I HA 0.081 4.032 4.170 -0.364 0.000 0.291 67 I C -0.811 175.373 176.117 0.111 0.000 0.998 67 I CA -1.024 60.213 61.300 -0.105 0.000 1.227 67 I CB 1.561 39.521 38.000 -0.065 0.000 1.368 67 I HN -0.101 8.096 8.210 0.062 0.049 0.466 68 F N 8.201 128.167 119.950 0.026 0.000 2.506 68 F HA -0.034 4.510 4.527 0.029 0.000 0.351 68 F C 0.059 175.871 175.800 0.020 0.000 1.136 68 F CA -0.037 57.978 58.000 0.026 0.000 1.298 68 F CB 0.079 39.095 39.000 0.027 0.000 1.145 68 F HN 0.190 8.038 8.300 -0.753 0.000 0.593 69 R N 0.000 120.636 120.500 0.227 0.000 2.786 69 R HA 0.000 4.406 4.340 0.110 0.000 0.208 69 R CA 0.000 56.172 56.100 0.121 0.000 0.921 69 R CB 0.000 30.353 30.300 0.089 0.000 0.687 69 R HN 0.000 8.407 8.270 0.228 0.000 0.535