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 1x6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKDY WGKFGEFCHG CSLLMTGPFM VAGEFKYHPE CFACMSCKVI DATA SEQUENCE IEDGDAYALV QHATLYCGKC HNEVVSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.191 115.894 115.700 0.006 0.000 2.569 2 S HA 0.871 5.345 4.470 0.005 0.000 0.280 2 S C -0.673 173.931 174.600 0.006 0.000 1.111 2 S CA -0.790 57.413 58.200 0.006 0.000 0.887 2 S CB 2.733 65.936 63.200 0.005 0.000 1.095 2 S HN 0.735 9.048 8.310 0.006 0.000 0.476 3 S N -0.376 115.328 115.700 0.006 0.000 2.615 3 S HA 0.078 4.552 4.470 0.007 0.000 0.268 3 S C -2.120 172.484 174.600 0.006 0.000 1.146 3 S CA 0.440 58.644 58.200 0.007 0.000 0.818 3 S CB 0.759 63.963 63.200 0.007 0.000 1.111 3 S HN 0.289 8.603 8.310 0.006 0.000 0.465 4 G N 2.874 111.678 108.800 0.007 0.000 2.308 4 G HA2 0.010 3.973 3.960 0.006 0.000 0.182 4 G HA3 0.010 3.973 3.960 0.006 0.000 0.182 4 G C -2.146 172.759 174.900 0.009 0.000 1.488 4 G CA 0.053 45.157 45.100 0.007 0.000 1.144 4 G HN 0.157 8.452 8.290 0.008 0.000 0.608 5 S N 1.533 117.238 115.700 0.009 0.000 2.541 5 S HA 0.505 4.983 4.470 0.013 0.000 0.280 5 S C -0.784 173.824 174.600 0.012 0.000 1.112 5 S CA -0.464 57.742 58.200 0.012 0.000 0.925 5 S CB 1.823 65.030 63.200 0.012 0.000 1.067 5 S HN 0.044 8.358 8.310 0.008 0.000 0.479 6 S N 0.947 116.657 115.700 0.016 0.000 2.903 6 S HA 0.627 5.106 4.470 0.014 0.000 0.314 6 S C -1.326 173.290 174.600 0.027 0.000 1.177 6 S CA -0.314 57.898 58.200 0.019 0.000 0.859 6 S CB 2.283 65.496 63.200 0.022 0.000 1.265 6 S HN 0.584 8.905 8.310 0.019 0.000 0.584 7 G N 1.008 109.830 108.800 0.036 0.000 2.768 7 G HA2 -0.085 3.913 3.960 0.063 0.000 0.666 7 G HA3 -0.085 3.901 3.960 0.043 0.000 0.666 7 G C -1.813 173.106 174.900 0.031 0.000 1.162 7 G CA -0.572 44.555 45.100 0.045 0.000 1.226 7 G HN 0.229 8.542 8.290 0.038 0.000 0.535 8 K N 3.477 123.899 120.400 0.037 0.000 2.695 8 K HA 0.239 4.536 4.320 -0.039 0.000 0.255 8 K C -1.345 175.259 176.600 0.006 0.000 1.016 8 K CA -0.291 55.991 56.287 -0.009 0.000 0.928 8 K CB 1.276 33.760 32.500 -0.027 0.000 1.235 8 K HN -0.356 7.939 8.250 0.075 0.000 0.467 9 D N 7.280 127.622 120.400 -0.096 0.000 2.455 9 D HA 0.024 4.591 4.640 -0.122 0.000 0.241 9 D C 1.106 177.265 176.300 -0.234 0.000 1.138 9 D CA 0.796 54.668 54.000 -0.214 0.000 0.877 9 D CB 0.835 41.377 40.800 -0.430 0.000 1.187 9 D HN 0.214 8.512 8.370 -0.119 0.000 0.451 10 Y N 0.780 121.080 120.300 0.000 0.000 2.262 10 Y HA -0.028 4.468 4.550 -0.089 0.000 0.295 10 Y C -0.003 175.887 175.900 -0.017 0.000 1.121 10 Y CA 0.862 58.955 58.100 -0.012 0.000 1.144 10 Y CB 0.018 38.514 38.460 0.061 0.000 1.043 10 Y HN 0.145 8.009 8.280 -0.694 0.000 0.528 11 W N -2.358 118.681 121.300 -0.434 0.000 1.833 11 W HA -0.049 4.574 4.660 -0.062 0.000 0.390 11 W C -0.027 176.376 176.519 -0.193 0.000 1.680 11 W CA -1.670 55.535 57.345 -0.233 0.000 1.828 11 W CB 0.496 29.781 29.460 -0.291 0.000 1.357 11 W HN -0.850 6.895 8.180 -0.726 0.000 0.720 12 G N 0.181 108.573 108.800 -0.679 0.000 2.387 12 G HA2 -0.382 3.359 3.960 -0.364 0.000 0.270 12 G HA3 -0.382 2.760 3.960 -1.364 0.000 0.270 12 G C -1.465 173.292 174.900 -0.239 0.000 0.957 12 G CA 0.140 44.810 45.100 -0.718 0.000 1.352 12 G HN 0.136 8.419 8.290 -0.011 0.000 0.457 13 K N 0.702 121.132 120.400 0.049 0.000 2.701 13 K HA 0.339 4.671 4.320 0.020 0.000 0.212 13 K C -1.230 175.492 176.600 0.203 0.000 1.035 13 K CA -0.764 55.544 56.287 0.036 0.000 1.048 13 K CB -0.146 32.292 32.500 -0.104 0.000 1.234 13 K HN -0.003 8.328 8.250 0.136 0.000 0.540 14 F N -0.941 119.070 119.950 0.102 0.000 2.244 14 F HA 0.329 4.867 4.527 0.018 0.000 0.272 14 F C 0.305 176.100 175.800 -0.008 0.000 0.882 14 F CA -0.027 57.991 58.000 0.031 0.000 1.101 14 F CB 0.261 39.262 39.000 0.001 0.000 1.097 14 F HN -0.158 8.106 8.300 -0.060 0.000 0.762 15 G N 0.498 108.284 108.800 -1.690 0.000 2.504 15 G HA2 0.078 3.563 3.960 -0.792 0.000 0.257 15 G HA3 0.078 3.025 3.960 -1.689 0.000 0.257 15 G C -2.024 172.335 174.900 -0.902 0.000 1.451 15 G CA -0.649 43.676 45.100 -1.292 0.000 1.059 15 G HN -0.346 6.016 8.290 -3.212 0.000 0.550 16 E N -1.058 118.545 120.200 -0.995 0.000 2.222 16 E HA 0.270 4.371 4.350 -0.416 0.000 0.267 16 E C -1.594 174.432 176.600 -0.957 0.000 0.884 16 E CA -1.214 54.749 56.400 -0.729 0.000 0.764 16 E CB 2.497 31.844 29.700 -0.588 0.000 1.169 16 E HN 0.185 7.946 8.360 -0.999 0.000 0.413 17 F N 0.077 119.805 119.950 -0.371 0.000 2.551 17 F HA 0.483 4.945 4.527 -0.340 -0.139 0.316 17 F C 0.064 175.658 175.800 -0.342 0.000 1.089 17 F CA -2.467 55.332 58.000 -0.334 0.000 0.915 17 F CB 2.490 41.325 39.000 -0.275 0.000 1.186 17 F HN 0.022 8.315 8.300 -0.012 0.000 0.456 18 C N 4.468 123.617 119.300 -0.251 0.000 2.651 18 C HA -0.116 4.351 4.460 -0.182 -0.116 0.410 18 C C 1.320 176.299 174.990 -0.019 0.000 1.372 18 C CA 0.168 59.082 59.018 -0.172 0.000 1.707 18 C CB -1.000 26.669 27.740 -0.118 0.000 2.501 18 C HN 0.414 8.441 8.230 -0.339 0.000 0.598 19 H N 8.834 127.805 119.070 -0.166 0.000 2.321 19 H HA -0.379 4.063 4.556 -0.190 0.000 0.295 19 H C 1.269 176.567 175.328 -0.051 0.000 1.102 19 H CA 3.800 59.733 56.048 -0.193 0.000 1.266 19 H CB 0.006 29.509 29.762 -0.433 0.000 1.363 19 H HN 0.886 9.098 8.280 -0.114 0.000 0.492 20 G N -2.439 106.489 108.800 0.213 0.000 2.432 20 G HA2 -0.309 3.742 3.960 0.151 0.000 0.219 20 G HA3 -0.309 3.813 3.960 0.269 0.000 0.219 20 G C -0.008 174.929 174.900 0.062 0.000 1.135 20 G CA 0.728 45.933 45.100 0.176 0.000 0.767 20 G HN 0.457 8.998 8.290 0.417 0.000 0.550 21 C N -3.649 115.700 119.300 0.082 0.000 3.392 21 C HA 0.433 4.916 4.460 0.039 0.000 0.301 21 C C 0.316 175.321 174.990 0.025 0.000 1.354 21 C CA -2.584 56.476 59.018 0.071 0.000 1.732 21 C CB 0.606 28.440 27.740 0.157 0.000 2.269 21 C HN -0.543 7.656 8.230 0.120 0.103 0.673 22 S N 0.045 115.733 115.700 -0.021 0.000 3.011 22 S HA -0.367 4.045 4.470 -0.097 0.000 0.278 22 S C -0.591 174.055 174.600 0.077 0.000 1.300 22 S CA 1.818 59.976 58.200 -0.068 0.000 1.248 22 S CB -0.777 62.321 63.200 -0.171 0.000 1.517 22 S HN 0.379 8.669 8.310 -0.034 0.000 0.685 23 L N 0.183 121.504 121.223 0.164 0.000 2.371 23 L HA 0.032 4.507 4.340 0.225 0.000 0.272 23 L C -0.072 176.932 176.870 0.223 0.000 1.124 23 L CA -0.928 54.051 54.840 0.232 0.000 0.816 23 L CB 0.623 42.818 42.059 0.226 0.000 1.129 23 L HN -0.872 7.356 8.230 0.152 0.094 0.448 24 L N 2.668 123.985 121.223 0.157 0.000 2.485 24 L HA 0.025 4.017 4.340 -0.852 -0.163 0.275 24 L C -0.106 176.663 176.870 -0.169 0.000 1.207 24 L CA 0.934 55.593 54.840 -0.303 0.000 0.855 24 L CB 0.740 42.634 42.059 -0.276 0.000 1.114 24 L HN 0.188 8.555 8.230 0.229 0.000 0.485 25 M N 3.459 122.874 119.600 -0.308 0.000 2.777 25 M HA 0.526 5.064 4.480 0.095 0.000 0.307 25 M C -0.864 175.375 176.300 -0.103 0.000 1.228 25 M CA -0.177 55.056 55.300 -0.111 0.000 0.871 25 M CB 2.578 35.047 32.600 -0.220 0.000 1.721 25 M HN 0.321 8.283 8.290 -0.547 0.000 0.487 26 T N -3.072 111.489 114.554 0.010 0.000 3.236 26 T HA 0.149 4.487 4.350 -0.021 0.000 0.265 26 T C 0.905 175.639 174.700 0.057 0.000 0.912 26 T CA -0.536 61.571 62.100 0.013 0.000 0.946 26 T CB 0.826 69.701 68.868 0.011 0.000 1.241 26 T HN 0.291 8.577 8.240 0.077 0.000 0.513 27 G N 3.411 112.257 108.800 0.076 0.000 2.546 27 G HA2 0.237 4.214 3.960 0.028 0.000 0.239 27 G HA3 0.237 4.229 3.960 0.053 0.000 0.239 27 G C -1.539 173.398 174.900 0.063 0.000 1.476 27 G CA -1.020 44.114 45.100 0.056 0.000 1.064 27 G HN -0.207 8.138 8.290 0.091 0.000 0.561 28 P HA 0.035 4.264 4.420 -0.318 0.000 0.272 28 P C -2.096 175.213 177.300 0.016 0.000 1.230 28 P CA -0.214 62.808 63.100 -0.130 0.000 0.788 28 P CB 0.987 32.615 31.700 -0.120 0.000 0.949 29 F N -4.925 115.013 119.950 -0.021 0.000 2.715 29 F HA 0.341 4.874 4.527 0.010 0.000 0.318 29 F C -1.925 173.839 175.800 -0.060 0.000 1.141 29 F CA -1.969 56.014 58.000 -0.028 0.000 0.950 29 F CB 2.011 40.973 39.000 -0.063 0.000 1.374 29 F HN -0.377 7.520 8.300 -0.672 0.000 0.477 30 M N 0.877 120.623 119.600 0.243 0.000 2.535 30 M HA 0.387 4.839 4.480 -0.048 0.000 0.314 30 M C -1.839 174.464 176.300 0.005 0.000 1.153 30 M CA -0.222 55.069 55.300 -0.015 0.000 0.924 30 M CB 3.335 35.773 32.600 -0.270 0.000 1.710 30 M HN -0.032 8.431 8.290 0.288 0.000 0.451 31 V N 1.268 121.125 119.914 -0.095 0.000 2.531 31 V HA 0.307 4.381 4.120 -0.077 0.000 0.301 31 V C -1.135 174.834 176.094 -0.209 0.000 1.034 31 V CA -0.577 61.671 62.300 -0.086 0.000 0.865 31 V CB 1.638 33.489 31.823 0.046 0.000 0.995 31 V HN 0.170 8.284 8.190 -0.128 0.000 0.424 32 A N 7.028 129.719 122.820 -0.216 0.000 2.597 32 A HA 0.340 4.631 4.320 -0.049 0.000 0.292 32 A C -0.529 176.985 177.584 -0.117 0.000 1.057 32 A CA 0.015 51.943 52.037 -0.182 0.000 0.674 32 A CB 1.924 20.577 19.000 -0.580 0.000 1.278 32 A HN 0.235 8.299 8.150 -0.143 0.000 0.416 33 G N 0.933 109.666 108.800 -0.111 0.000 2.321 33 G HA2 -0.432 3.395 3.960 -0.222 0.000 0.287 33 G HA3 -0.432 3.352 3.960 -0.292 0.000 0.287 33 G C -0.299 174.090 174.900 -0.853 0.000 1.018 33 G CA 0.706 45.602 45.100 -0.341 0.000 0.855 33 G HN 0.979 9.284 8.290 0.024 0.000 0.507 34 E N -5.493 114.405 120.200 -0.505 0.000 2.883 34 E HA -0.420 3.785 4.350 -0.242 0.000 0.271 34 E C -1.124 175.229 176.600 -0.412 0.000 1.049 34 E CA 1.096 57.235 56.400 -0.434 0.000 0.817 34 E CB -1.590 27.914 29.700 -0.326 0.000 1.407 34 E HN 0.181 8.344 8.360 -0.281 0.028 0.434 35 F N -1.359 118.486 119.950 -0.175 0.000 2.697 35 F HA 0.307 4.663 4.527 -0.286 0.000 0.386 35 F C -0.882 174.672 175.800 -0.411 0.000 1.154 35 F CA -2.242 55.547 58.000 -0.351 0.000 1.108 35 F CB 2.132 40.788 39.000 -0.573 0.000 1.429 35 F HN -0.440 7.578 8.300 -0.388 0.049 0.509 36 K N -2.024 118.149 120.400 -0.378 0.000 2.501 36 K HA 0.537 4.717 4.320 -0.234 0.000 0.252 36 K C -1.576 174.762 176.600 -0.437 0.000 0.934 36 K CA -0.486 55.586 56.287 -0.358 0.000 0.797 36 K CB 3.936 36.221 32.500 -0.358 0.000 1.270 36 K HN 0.289 8.258 8.250 -0.467 0.000 0.431 37 Y N -1.059 119.204 120.300 -0.062 0.000 2.597 37 Y HA 0.162 4.718 4.550 0.009 0.000 0.340 37 Y C -1.116 174.799 175.900 0.024 0.000 1.097 37 Y CA -1.065 57.041 58.100 0.010 0.000 1.037 37 Y CB 4.564 43.093 38.460 0.115 0.000 1.305 37 Y HN 0.012 8.353 8.280 0.101 0.000 0.463 38 H N 2.557 121.777 119.070 0.250 0.000 2.771 38 H HA 0.156 4.804 4.556 0.152 0.000 0.364 38 H C 0.242 175.667 175.328 0.162 0.000 1.133 38 H CA -0.202 55.946 56.048 0.166 0.000 1.423 38 H CB 0.196 30.029 29.762 0.119 0.000 1.425 38 H HN -0.217 8.262 8.280 0.332 0.000 0.606 39 P HA -0.107 4.402 4.420 0.147 0.000 0.234 39 P C -0.752 176.630 177.300 0.137 0.000 1.167 39 P CA 1.419 64.617 63.100 0.163 0.000 0.763 39 P CB 0.267 32.033 31.700 0.110 0.000 0.835 40 E N -4.526 115.759 120.200 0.143 0.000 2.498 40 E HA 0.139 4.527 4.350 0.064 0.000 0.203 40 E C -0.600 176.056 176.600 0.093 0.000 1.013 40 E CA 0.537 56.989 56.400 0.086 0.000 0.927 40 E CB 0.034 29.754 29.700 0.033 0.000 1.012 40 E HN -0.003 8.376 8.360 0.201 0.102 0.482 41 C N -1.245 118.147 119.300 0.152 0.000 3.115 41 C HA 0.143 4.642 4.460 0.065 0.000 0.277 41 C C -1.252 173.748 174.990 0.018 0.000 1.460 41 C CA -0.031 59.061 59.018 0.123 0.000 1.789 41 C CB 0.339 28.211 27.740 0.220 0.000 2.674 41 C HN -0.273 7.973 8.230 0.210 0.110 0.582 42 F N 4.677 124.497 119.950 -0.218 0.000 2.309 42 F HA 0.105 4.170 4.527 -0.771 0.000 0.366 42 F C -2.716 172.935 175.800 -0.247 0.000 1.104 42 F CA -1.697 56.039 58.000 -0.440 0.000 1.179 42 F CB 0.487 39.255 39.000 -0.386 0.000 1.437 42 F HN -0.296 8.093 8.300 0.149 0.000 0.528 43 A N 5.846 128.413 122.820 -0.423 0.000 2.527 43 A HA 0.402 4.648 4.320 -0.282 -0.096 0.293 43 A C -2.116 175.257 177.584 -0.352 0.000 1.117 43 A CA -2.154 49.695 52.037 -0.313 0.000 0.723 43 A CB 2.874 21.782 19.000 -0.154 0.000 1.313 43 A HN -0.353 7.526 8.150 -0.451 0.000 0.411 44 C N 1.952 121.107 119.300 -0.241 0.000 2.638 44 C HA -0.142 4.151 4.460 -0.279 0.000 0.410 44 C C 1.826 176.685 174.990 -0.218 0.000 1.404 44 C CA 0.327 59.222 59.018 -0.206 0.000 1.651 44 C CB -0.413 27.293 27.740 -0.057 0.000 2.495 44 C HN 0.081 8.204 8.230 -0.179 0.000 0.606 45 M N 8.006 127.388 119.600 -0.363 0.000 2.110 45 M HA -0.397 3.951 4.480 -0.219 0.000 0.257 45 M C 1.604 177.822 176.300 -0.137 0.000 1.071 45 M CA 3.562 58.683 55.300 -0.299 0.000 1.096 45 M CB -1.019 31.285 32.600 -0.492 0.000 1.300 45 M HN 0.627 8.591 8.290 -0.544 0.000 0.411 46 S N -1.907 113.755 115.700 -0.063 0.000 2.348 46 S HA -0.162 4.338 4.470 0.051 0.000 0.221 46 S C 1.181 175.803 174.600 0.036 0.000 1.033 46 S CA 2.530 60.768 58.200 0.063 0.000 1.010 46 S CB 0.068 63.404 63.200 0.225 0.000 0.891 46 S HN 0.377 8.605 8.310 -0.135 0.000 0.442 47 C N -1.450 117.868 119.300 0.030 0.000 2.673 47 C HA 0.354 4.827 4.460 0.022 0.000 0.264 47 C C 0.538 175.524 174.990 -0.007 0.000 1.304 47 C CA -0.626 58.402 59.018 0.018 0.000 1.727 47 C CB 0.358 28.115 27.740 0.029 0.000 1.932 47 C HN -0.498 7.758 8.230 0.044 0.000 0.563 48 K N -3.879 116.502 120.400 -0.032 0.000 3.472 48 K HA -0.373 3.971 4.320 -0.063 -0.062 0.315 48 K C -0.320 176.257 176.600 -0.038 0.000 1.320 48 K CA 0.608 56.871 56.287 -0.040 0.000 0.962 48 K CB -3.124 29.362 32.500 -0.023 0.000 1.251 48 K HN 0.321 8.542 8.250 -0.048 0.000 0.443 49 V N 0.590 120.483 119.914 -0.035 0.000 2.673 49 V HA -0.180 3.930 4.120 -0.015 0.000 0.303 49 V C -1.054 175.013 176.094 -0.044 0.000 1.046 49 V CA 0.039 62.323 62.300 -0.027 0.000 1.126 49 V CB 1.244 33.058 31.823 -0.015 0.000 0.934 49 V HN -0.878 7.232 8.190 -0.031 0.062 0.487 50 I N 7.307 127.863 120.570 -0.022 0.000 2.496 50 I HA -0.084 4.065 4.170 -0.035 0.000 0.285 50 I C -0.029 176.090 176.117 0.002 0.000 1.080 50 I CA -1.045 60.247 61.300 -0.013 0.000 1.404 50 I CB -0.799 37.209 38.000 0.012 0.000 1.403 50 I HN 0.042 8.246 8.210 -0.010 0.000 0.539 51 I N 8.051 128.626 120.570 0.008 0.000 2.428 51 I HA 0.004 4.207 4.170 0.055 0.000 0.296 51 I C -0.991 175.217 176.117 0.152 0.000 0.985 51 I CA -0.536 60.806 61.300 0.069 0.000 1.260 51 I CB 1.221 39.227 38.000 0.010 0.000 1.389 51 I HN 0.351 8.555 8.210 -0.010 0.000 0.484 52 E N 3.224 123.504 120.200 0.134 0.000 2.264 52 E HA 0.206 4.619 4.350 0.106 0.000 0.260 52 E C -0.816 175.859 176.600 0.125 0.000 0.961 52 E CA -2.044 54.422 56.400 0.110 0.000 0.834 52 E CB 2.117 31.858 29.700 0.068 0.000 1.230 52 E HN -0.028 8.402 8.360 0.117 0.000 0.412 53 D N 0.939 121.386 120.400 0.080 0.000 2.540 53 D HA -0.270 4.420 4.640 0.083 0.000 0.237 53 D C -0.122 176.218 176.300 0.067 0.000 1.181 53 D CA 0.943 54.981 54.000 0.064 0.000 1.119 53 D CB -1.810 39.000 40.800 0.016 0.000 1.119 53 D HN 0.360 8.765 8.370 0.057 0.000 0.498 54 G N 3.180 112.040 108.800 0.101 0.000 3.302 54 G HA2 -0.258 3.746 3.960 0.073 0.000 0.216 54 G HA3 -0.258 3.736 3.960 0.056 0.000 0.216 54 G C -0.934 174.021 174.900 0.091 0.000 1.008 54 G CA -0.036 45.112 45.100 0.080 0.000 0.852 54 G HN -0.047 8.297 8.290 0.148 0.035 0.485 55 D N 2.836 123.303 120.400 0.112 0.000 2.390 55 D HA -0.053 4.628 4.640 0.068 0.000 0.249 55 D C 0.088 176.470 176.300 0.136 0.000 1.144 55 D CA 0.154 54.215 54.000 0.101 0.000 0.880 55 D CB 1.095 41.948 40.800 0.089 0.000 1.182 55 D HN -0.442 7.896 8.370 0.120 0.104 0.451 56 A N 5.841 128.705 122.820 0.073 0.000 2.507 56 A HA -0.138 4.166 4.320 -0.026 0.000 0.281 56 A C -0.776 176.844 177.584 0.060 0.000 1.154 56 A CA 0.865 52.916 52.037 0.024 0.000 0.828 56 A CB -0.529 18.468 19.000 -0.004 0.000 1.069 56 A HN 0.209 8.389 8.150 0.051 0.000 0.522 57 Y N 2.116 122.442 120.300 0.043 0.000 2.392 57 Y HA 0.548 5.053 4.550 -0.075 0.000 0.323 57 Y C -1.635 174.256 175.900 -0.015 0.000 1.291 57 Y CA -2.712 55.378 58.100 -0.016 0.000 1.345 57 Y CB 1.687 40.152 38.460 0.008 0.000 1.320 57 Y HN -0.376 7.868 8.280 -0.059 0.000 0.518 58 A N -1.047 121.852 122.820 0.132 0.000 2.486 58 A HA 0.348 4.599 4.320 -0.116 0.000 0.300 58 A C -2.462 175.091 177.584 -0.051 0.000 1.048 58 A CA -0.779 51.217 52.037 -0.068 0.000 0.696 58 A CB 2.643 21.535 19.000 -0.181 0.000 1.278 58 A HN 0.589 8.852 8.150 0.188 0.000 0.405 59 L N 2.266 123.448 121.223 -0.067 0.000 2.322 59 L HA 0.481 4.845 4.340 0.040 0.000 0.269 59 L C -0.851 175.990 176.870 -0.048 0.000 1.012 59 L CA -1.805 53.044 54.840 0.015 0.000 0.815 59 L CB 3.145 45.290 42.059 0.143 0.000 1.295 59 L HN 0.235 8.416 8.230 -0.082 0.000 0.438 60 V N 0.715 120.674 119.914 0.075 0.000 2.919 60 V HA 0.300 4.521 4.120 0.168 0.000 0.316 60 V C -0.061 176.120 176.094 0.145 0.000 1.077 60 V CA -2.225 60.164 62.300 0.149 0.000 0.977 60 V CB 1.851 33.814 31.823 0.233 0.000 1.039 60 V HN 0.134 8.389 8.190 0.107 0.000 0.441 61 Q N 1.357 121.229 119.800 0.120 0.000 2.439 61 Q HA -0.132 4.291 4.340 0.140 0.000 0.211 61 Q C -0.636 175.556 176.000 0.319 0.000 0.978 61 Q CA 1.959 57.856 55.803 0.156 0.000 0.897 61 Q CB 0.031 28.830 28.738 0.102 0.000 0.956 61 Q HN 0.423 8.742 8.270 0.081 0.000 0.483 62 H N -1.224 117.918 119.070 0.120 0.000 2.754 62 H HA 0.146 4.768 4.556 0.109 0.000 0.352 62 H C -1.245 174.169 175.328 0.144 0.000 1.213 62 H CA -2.296 53.824 56.048 0.119 0.000 1.244 62 H CB 2.289 32.116 29.762 0.110 0.000 1.843 62 H HN -0.567 7.784 8.280 0.245 0.076 0.587 63 A N 1.413 124.387 122.820 0.256 0.000 2.899 63 A HA -0.060 4.436 4.320 0.294 0.000 0.287 63 A C -0.807 176.872 177.584 0.159 0.000 1.715 63 A CA 1.026 53.184 52.037 0.201 0.000 1.393 63 A CB -1.922 17.126 19.000 0.080 0.000 1.070 63 A HN 0.525 8.796 8.150 0.202 0.000 0.587 64 T N 2.319 116.968 114.554 0.158 0.000 2.885 64 T HA 0.075 4.410 4.350 -0.025 0.000 0.322 64 T C -2.231 172.458 174.700 -0.018 0.000 1.387 64 T CA -0.462 61.663 62.100 0.042 0.000 1.041 64 T CB 2.412 71.356 68.868 0.127 0.000 1.287 64 T HN -0.380 7.981 8.240 0.202 0.000 0.491 65 L N 2.523 123.590 121.223 -0.260 0.000 2.455 65 L HA 0.654 5.062 4.340 -0.105 -0.131 0.264 65 L C -2.809 173.748 176.870 -0.521 0.000 0.968 65 L CA -0.259 54.419 54.840 -0.270 0.000 0.827 65 L CB 3.326 45.205 42.059 -0.300 0.000 1.317 65 L HN 0.142 8.106 8.230 -0.442 0.000 0.407 66 Y N 1.678 121.893 120.300 -0.141 0.000 2.665 66 Y HA 0.516 5.024 4.550 -0.070 0.000 0.336 66 Y C -1.287 174.565 175.900 -0.080 0.000 1.085 66 Y CA -1.712 56.339 58.100 -0.081 0.000 1.096 66 Y CB 4.957 43.441 38.460 0.041 0.000 1.301 66 Y HN 0.657 8.913 8.280 -0.039 0.000 0.493 67 C N -1.378 118.021 119.300 0.165 0.000 2.398 67 C HA 0.507 4.996 4.460 0.047 0.000 0.364 67 C C 1.330 176.390 174.990 0.116 0.000 1.219 67 C CA -2.729 56.342 59.018 0.088 0.000 2.312 67 C CB 2.697 30.474 27.740 0.062 0.000 2.428 67 C HN 0.585 8.981 8.230 0.276 0.000 0.564 68 G N 1.197 110.041 108.800 0.075 0.000 2.442 68 G HA2 -0.408 3.606 3.960 0.089 0.000 0.219 68 G HA3 -0.408 3.573 3.960 0.034 0.000 0.219 68 G C 1.053 175.992 174.900 0.064 0.000 1.141 68 G CA 2.253 47.393 45.100 0.066 0.000 0.763 68 G HN 0.743 9.067 8.290 0.057 0.000 0.554 69 K N -0.823 119.607 120.400 0.050 0.000 2.057 69 K HA -0.168 4.166 4.320 0.022 0.000 0.207 69 K C 1.422 178.041 176.600 0.032 0.000 1.049 69 K CA 2.229 58.536 56.287 0.033 0.000 0.931 69 K CB -0.335 32.182 32.500 0.028 0.000 0.714 69 K HN -0.040 8.239 8.250 0.048 0.000 0.440 70 C N -2.083 117.251 119.300 0.056 0.000 2.527 70 C HA 0.110 4.573 4.460 0.005 0.000 0.280 70 C C 1.966 176.962 174.990 0.011 0.000 1.353 70 C CA 1.172 60.214 59.018 0.039 0.000 1.749 70 C CB -0.146 27.639 27.740 0.075 0.000 2.088 70 C HN -0.264 8.014 8.230 0.079 0.000 0.508 71 H N 2.324 121.367 119.070 -0.044 0.000 2.543 71 H HA -0.344 4.050 4.556 -0.269 0.000 0.286 71 H C 1.521 176.788 175.328 -0.102 0.000 1.037 71 H CA 3.142 59.123 56.048 -0.111 0.000 1.250 71 H CB -0.216 29.541 29.762 -0.009 0.000 1.373 71 H HN 0.758 9.053 8.280 0.198 0.103 0.580 72 N N 0.129 118.787 118.700 -0.071 0.000 2.192 72 N HA -0.368 4.326 4.740 -0.077 0.000 0.188 72 N C 1.443 176.863 175.510 -0.150 0.000 1.013 72 N CA 3.536 56.532 53.050 -0.090 0.000 0.863 72 N CB -0.227 38.236 38.487 -0.040 0.000 0.990 72 N HN -0.218 8.092 8.380 0.007 0.074 0.430 73 E N -1.527 118.568 120.200 -0.175 0.000 2.152 73 E HA -0.136 4.137 4.350 -0.130 0.000 0.192 73 E C 1.454 177.910 176.600 -0.240 0.000 0.983 73 E CA 2.548 58.844 56.400 -0.174 0.000 0.818 73 E CB -0.363 29.248 29.700 -0.148 0.000 0.758 73 E HN -0.342 7.902 8.360 -0.160 0.020 0.467 74 V N -0.127 119.549 119.914 -0.396 0.000 3.041 74 V HA -0.210 3.720 4.120 -0.316 0.000 0.260 74 V C 1.486 177.359 176.094 -0.368 0.000 1.105 74 V CA 2.807 64.833 62.300 -0.457 0.000 1.125 74 V CB 0.444 31.795 31.823 -0.786 0.000 0.730 74 V HN -0.386 7.397 8.190 -0.483 0.117 0.479 75 V N -6.253 113.463 119.914 -0.329 0.000 2.922 75 V HA 0.037 4.057 4.120 -0.167 0.000 0.242 75 V C 0.784 176.804 176.094 -0.124 0.000 1.094 75 V CA 0.475 62.659 62.300 -0.194 0.000 1.106 75 V CB 0.933 32.663 31.823 -0.154 0.000 0.799 75 V HN -0.717 7.116 8.190 -0.356 0.143 0.474 76 S N -0.202 115.427 115.700 -0.118 0.000 3.257 76 S HA -0.483 3.940 4.470 -0.079 0.000 0.300 76 S C 1.502 176.068 174.600 -0.058 0.000 1.275 76 S CA 1.073 59.224 58.200 -0.082 0.000 1.023 76 S CB -0.817 62.337 63.200 -0.077 0.000 1.180 76 S HN 0.076 8.299 8.310 -0.145 0.000 0.660 77 G N 2.880 111.648 108.800 -0.053 0.000 2.833 77 G HA2 -0.280 3.660 3.960 -0.034 0.000 0.226 77 G HA3 -0.280 3.661 3.960 -0.033 0.000 0.226 77 G C -1.138 173.744 174.900 -0.030 0.000 1.228 77 G CA 1.688 46.766 45.100 -0.037 0.000 0.779 77 G HN 0.595 8.766 8.290 -0.064 0.080 0.651 78 P HA 0.145 4.553 4.420 -0.020 0.000 0.255 78 P C -1.449 175.837 177.300 -0.024 0.000 1.301 78 P CA -0.385 62.701 63.100 -0.023 0.000 0.817 78 P CB -0.006 31.682 31.700 -0.020 0.000 1.259 79 S N 0.379 116.062 115.700 -0.029 0.000 2.758 79 S HA 0.135 4.590 4.470 -0.025 0.000 0.292 79 S C 0.409 174.993 174.600 -0.026 0.000 1.131 79 S CA -1.072 57.111 58.200 -0.029 0.000 0.997 79 S CB 1.303 64.482 63.200 -0.036 0.000 1.111 79 S HN -0.103 7.994 8.310 -0.033 0.193 0.552 80 S N 1.847 117.533 115.700 -0.024 0.000 2.294 80 S HA 0.048 4.506 4.470 -0.020 0.000 0.203 80 S C 0.843 175.428 174.600 -0.024 0.000 1.022 80 S CA 0.843 59.030 58.200 -0.021 0.000 0.955 80 S CB -0.339 62.850 63.200 -0.018 0.000 0.943 80 S HN 0.266 8.561 8.310 -0.025 0.000 0.472 81 G N 0.000 108.785 108.800 -0.025 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.943 3.960 -0.029 0.000 0.000 81 G CA 0.000 45.084 45.100 -0.027 0.000 0.000 81 G HN 0.000 8.275 8.290 -0.024 0.000 0.000