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 2dk8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPDA DPVEIENRII ELCHQFPHGI TDQVIQNEMP HIEAQQRAVA DATA SEQUENCE INRLLSMGQL DLLRSNTGLL YRIKDSGPSS 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 S N 3.066 118.759 115.700 -0.012 0.000 2.599 2 S HA -0.147 4.315 4.470 -0.013 0.000 0.303 2 S C -0.427 174.168 174.600 -0.009 0.000 1.267 2 S CA 0.561 58.754 58.200 -0.012 0.000 1.055 2 S CB 0.660 63.852 63.200 -0.012 0.000 0.790 2 S HN -0.139 8.163 8.310 -0.013 0.000 0.500 3 S N 6.122 121.817 115.700 -0.008 0.000 2.774 3 S HA 0.133 4.600 4.470 -0.006 0.000 0.297 3 S C -0.394 174.203 174.600 -0.005 0.000 1.143 3 S CA 0.019 58.216 58.200 -0.006 0.000 1.090 3 S CB 1.110 64.307 63.200 -0.005 0.000 1.019 3 S HN 0.266 8.570 8.310 -0.009 0.000 0.482 4 G N 3.634 112.432 108.800 -0.005 0.000 2.939 4 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.278 4 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.278 4 G C -0.753 174.144 174.900 -0.004 0.000 1.487 4 G CA -0.359 44.738 45.100 -0.004 0.000 0.935 4 G HN -0.100 8.187 8.290 -0.005 0.000 0.553 5 S N -0.672 115.026 115.700 -0.003 0.000 2.572 5 S HA 0.030 4.498 4.470 -0.004 0.000 0.279 5 S C 0.352 174.950 174.600 -0.003 0.000 1.341 5 S CA -0.124 58.075 58.200 -0.003 0.000 1.043 5 S CB 0.688 63.886 63.200 -0.002 0.000 0.887 5 S HN -0.112 8.197 8.310 -0.003 0.000 0.516 6 S N 4.251 119.949 115.700 -0.003 0.000 2.336 6 S HA -0.037 4.432 4.470 -0.003 0.000 0.216 6 S C 0.497 175.098 174.600 0.001 0.000 1.032 6 S CA 1.246 59.444 58.200 -0.002 0.000 0.973 6 S CB 0.401 63.599 63.200 -0.003 0.000 0.888 6 S HN 0.282 8.589 8.310 -0.004 0.000 0.455 7 G N -0.624 108.177 108.800 0.002 0.000 2.371 7 G HA2 -0.141 3.820 3.960 0.003 0.000 0.663 7 G HA3 -0.141 3.821 3.960 0.004 0.000 0.663 7 G C -3.051 171.852 174.900 0.006 0.000 1.311 7 G CA -0.791 44.312 45.100 0.004 0.000 0.985 7 G HN -0.420 7.871 8.290 0.001 0.000 0.566 8 P HA 0.098 4.522 4.420 0.008 0.000 0.237 8 P C -2.049 175.259 177.300 0.012 0.000 1.788 8 P CA -0.363 62.741 63.100 0.008 0.000 1.061 8 P CB -1.143 30.560 31.700 0.006 0.000 1.967 9 D N 2.062 122.472 120.400 0.016 0.000 2.421 9 D HA 0.067 4.722 4.640 0.026 0.000 0.254 9 D C -1.226 175.095 176.300 0.035 0.000 1.238 9 D CA -1.082 52.933 54.000 0.026 0.000 0.919 9 D CB 0.265 41.081 40.800 0.026 0.000 1.152 9 D HN -0.384 7.953 8.370 0.014 0.041 0.552 10 A N 2.229 125.075 122.820 0.043 0.000 1.507 10 A HA -0.422 3.929 4.320 0.052 0.000 0.191 10 A C -0.604 177.001 177.584 0.035 0.000 1.258 10 A CA 0.091 52.161 52.037 0.056 0.000 0.630 10 A CB -0.061 19.001 19.000 0.104 0.000 1.129 10 A HN 0.098 8.270 8.150 0.036 0.000 0.175 11 D N 2.010 122.426 120.400 0.026 0.000 2.461 11 D HA -0.163 4.484 4.640 0.013 0.000 0.231 11 D C 0.794 177.102 176.300 0.014 0.000 1.208 11 D CA -0.190 53.820 54.000 0.017 0.000 0.879 11 D CB 0.539 41.348 40.800 0.015 0.000 1.220 11 D HN 0.024 8.410 8.370 0.026 0.000 0.480 12 P HA -0.120 4.297 4.420 -0.005 0.000 0.212 12 P C 1.185 178.484 177.300 -0.001 0.000 1.179 12 P CA 2.265 65.363 63.100 -0.002 0.000 0.898 12 P CB 0.461 32.157 31.700 -0.006 0.000 0.775 13 V N -0.360 119.554 119.914 0.001 0.000 2.250 13 V HA -0.582 3.537 4.120 -0.000 0.000 0.253 13 V C 1.010 177.109 176.094 0.009 0.000 1.065 13 V CA 4.762 67.064 62.300 0.004 0.000 1.039 13 V CB -0.140 31.687 31.823 0.006 0.000 0.647 13 V HN 0.257 8.448 8.190 0.002 0.000 0.446 14 E N -1.561 118.648 120.200 0.015 0.000 2.048 14 E HA -0.412 3.953 4.350 0.025 0.000 0.202 14 E C 2.507 179.121 176.600 0.023 0.000 1.021 14 E CA 3.473 59.888 56.400 0.024 0.000 0.825 14 E CB -0.501 29.218 29.700 0.031 0.000 0.756 14 E HN -0.084 8.296 8.360 0.015 -0.012 0.454 15 I N -0.729 119.851 120.570 0.016 0.000 2.118 15 I HA -0.548 3.628 4.170 0.010 0.000 0.241 15 I C 2.407 178.518 176.117 -0.010 0.000 1.070 15 I CA 4.388 65.689 61.300 0.001 0.000 1.327 15 I CB -0.075 37.916 38.000 -0.014 0.000 1.034 15 I HN -0.678 7.485 8.210 0.016 0.057 0.405 16 E N -0.632 119.560 120.200 -0.014 0.000 2.033 16 E HA -0.565 3.762 4.350 -0.039 0.000 0.199 16 E C 2.544 179.142 176.600 -0.004 0.000 1.011 16 E CA 3.336 59.724 56.400 -0.021 0.000 0.815 16 E CB -0.327 29.360 29.700 -0.021 0.000 0.755 16 E HN 0.196 8.549 8.360 -0.012 0.000 0.451 17 N N -0.186 118.521 118.700 0.011 0.000 2.060 17 N HA -0.374 4.384 4.740 0.031 0.000 0.195 17 N C 2.251 177.785 175.510 0.040 0.000 1.028 17 N CA 3.237 56.305 53.050 0.029 0.000 0.861 17 N CB -0.251 38.255 38.487 0.033 0.000 1.029 17 N HN 0.478 8.745 8.380 0.010 0.119 0.428 18 R N -1.792 118.730 120.500 0.036 0.000 2.096 18 R HA -0.283 4.093 4.340 0.060 0.000 0.240 18 R C 2.421 178.749 176.300 0.047 0.000 1.139 18 R CA 2.391 58.519 56.100 0.046 0.000 0.952 18 R CB -0.762 29.561 30.300 0.039 0.000 0.854 18 R HN 0.386 8.504 8.270 0.029 0.169 0.436 19 I N -0.174 120.407 120.570 0.018 0.000 2.286 19 I HA -0.434 3.747 4.170 0.019 0.000 0.248 19 I C 1.905 178.037 176.117 0.024 0.000 1.115 19 I CA 3.903 65.208 61.300 0.008 0.000 1.392 19 I CB -0.253 37.724 38.000 -0.039 0.000 1.065 19 I HN -0.347 7.776 8.210 0.002 0.089 0.418 20 I N 0.823 121.404 120.570 0.019 0.000 2.127 20 I HA -0.570 3.563 4.170 -0.061 0.000 0.241 20 I C 2.220 178.388 176.117 0.086 0.000 1.075 20 I CA 2.249 63.554 61.300 0.009 0.000 1.334 20 I CB -1.997 36.023 38.000 0.034 0.000 1.040 20 I HN 0.056 8.174 8.210 0.018 0.102 0.405 21 E N -0.785 119.501 120.200 0.143 0.000 2.130 21 E HA -0.390 4.119 4.350 0.265 0.000 0.196 21 E C 3.084 179.808 176.600 0.206 0.000 0.998 21 E CA 3.490 60.003 56.400 0.188 0.000 0.806 21 E CB -0.169 29.606 29.700 0.126 0.000 0.738 21 E HN -0.079 8.346 8.360 0.109 0.000 0.459 22 L N -0.029 121.305 121.223 0.185 0.000 2.007 22 L HA -0.342 4.224 4.340 0.377 0.000 0.205 22 L C 1.877 178.943 176.870 0.326 0.000 1.073 22 L CA 3.994 59.007 54.840 0.289 0.000 0.744 22 L CB 0.194 42.369 42.059 0.194 0.000 0.898 22 L HN -0.385 7.810 8.230 0.134 0.116 0.435 23 C N -2.105 117.287 119.300 0.153 0.000 2.398 23 C HA -0.478 4.068 4.460 0.143 0.000 0.282 23 C C 2.123 177.147 174.990 0.057 0.000 1.275 23 C CA 4.792 63.856 59.018 0.078 0.000 1.797 23 C CB -0.572 27.137 27.740 -0.052 0.000 1.991 23 C HN 0.574 8.743 8.230 0.091 0.116 0.505 24 H N -1.050 118.086 119.070 0.110 0.000 2.372 24 H HA -0.096 4.482 4.556 0.037 0.000 0.301 24 H C 1.689 177.029 175.328 0.019 0.000 1.065 24 H CA 3.285 59.364 56.048 0.052 0.000 1.364 24 H CB -0.194 29.587 29.762 0.032 0.000 1.406 24 H HN -0.196 8.044 8.280 0.163 0.138 0.521 25 Q N -1.646 118.248 119.800 0.156 0.000 2.124 25 Q HA -0.195 4.075 4.340 -0.116 0.000 0.202 25 Q C 0.836 176.639 176.000 -0.329 0.000 0.977 25 Q CA 1.929 57.658 55.803 -0.122 0.000 0.850 25 Q CB 0.959 29.576 28.738 -0.201 0.000 0.901 25 Q HN -0.530 7.786 8.270 0.237 0.096 0.429 26 F N -2.238 117.744 119.950 0.052 0.000 2.325 26 F HA 0.321 4.879 4.527 0.053 0.000 0.369 26 F C -2.041 173.762 175.800 0.005 0.000 1.095 26 F CA -2.553 55.474 58.000 0.045 0.000 1.082 26 F CB -0.053 38.984 39.000 0.061 0.000 1.289 26 F HN 0.006 8.477 8.300 0.468 0.110 0.462 27 P HA -0.043 4.369 4.420 -0.013 0.000 0.222 27 P C -0.612 176.631 177.300 -0.095 0.000 1.153 27 P CA 0.735 63.789 63.100 -0.077 0.000 0.798 27 P CB 0.479 32.060 31.700 -0.198 0.000 0.796 28 H N -1.440 117.692 119.070 0.103 0.000 2.395 28 H HA 0.027 4.612 4.556 0.048 0.000 0.299 28 H C 0.398 175.760 175.328 0.056 0.000 1.070 28 H CA 1.713 57.804 56.048 0.072 0.000 1.356 28 H CB 0.670 30.476 29.762 0.073 0.000 1.401 28 H HN 0.044 8.331 8.280 0.046 0.021 0.524 29 G N -4.406 104.511 108.800 0.195 0.000 2.351 29 G HA2 -0.029 4.065 3.960 0.091 0.000 0.353 29 G HA3 -0.029 3.952 3.960 0.034 0.000 0.353 29 G C -2.177 172.728 174.900 0.009 0.000 1.358 29 G CA -0.629 44.523 45.100 0.087 0.000 0.995 29 G HN -0.586 7.777 8.290 0.273 0.091 0.611 30 I N -4.353 116.166 120.570 -0.086 0.000 2.569 30 I HA 0.493 4.461 4.170 -0.337 0.000 0.290 30 I C -1.306 174.671 176.117 -0.233 0.000 1.088 30 I CA -1.677 59.491 61.300 -0.219 0.000 1.047 30 I CB 3.389 41.245 38.000 -0.241 0.000 1.237 30 I HN 0.543 8.695 8.210 -0.045 0.031 0.421 31 T N 0.957 115.363 114.554 -0.246 0.000 2.909 31 T HA 0.269 4.343 4.350 -0.460 0.000 0.286 31 T C 0.936 175.591 174.700 -0.075 0.000 1.002 31 T CA -2.066 59.885 62.100 -0.248 0.000 1.074 31 T CB 1.915 70.669 68.868 -0.190 0.000 0.984 31 T HN -0.016 8.075 8.240 -0.249 0.000 0.495 32 D N 3.607 124.025 120.400 0.030 0.000 2.170 32 D HA -0.498 4.297 4.640 0.258 0.000 0.193 32 D C 1.557 177.871 176.300 0.022 0.000 1.004 32 D CA 3.858 57.940 54.000 0.136 0.000 0.860 32 D CB -0.111 40.764 40.800 0.125 0.000 0.931 32 D HN 0.666 9.000 8.370 -0.060 0.000 0.448 33 Q N -1.774 118.014 119.800 -0.020 0.000 2.077 33 Q HA -0.339 3.989 4.340 -0.020 0.000 0.206 33 Q C 2.442 178.415 176.000 -0.045 0.000 0.989 33 Q CA 3.298 59.081 55.803 -0.032 0.000 0.853 33 Q CB -0.511 28.203 28.738 -0.040 0.000 0.907 33 Q HN 0.147 8.395 8.270 -0.036 0.000 0.418 34 V N 0.201 120.067 119.914 -0.080 0.000 2.219 34 V HA -0.453 3.609 4.120 -0.097 0.000 0.248 34 V C 2.088 178.134 176.094 -0.080 0.000 1.053 34 V CA 3.497 65.725 62.300 -0.119 0.000 1.009 34 V CB -0.771 30.896 31.823 -0.260 0.000 0.636 34 V HN 0.105 8.135 8.190 -0.096 0.102 0.445 35 I N -1.586 118.946 120.570 -0.064 0.000 2.381 35 I HA -0.641 3.502 4.170 -0.045 0.000 0.255 35 I C 2.209 178.298 176.117 -0.046 0.000 1.140 35 I CA 4.039 65.313 61.300 -0.043 0.000 1.404 35 I CB -0.612 37.376 38.000 -0.021 0.000 1.075 35 I HN -0.647 7.531 8.210 -0.054 0.000 0.433 36 Q N -0.313 119.465 119.800 -0.037 0.000 2.016 36 Q HA -0.309 4.001 4.340 -0.050 0.000 0.200 36 Q C 1.696 177.682 176.000 -0.024 0.000 0.978 36 Q CA 2.929 58.711 55.803 -0.035 0.000 0.833 36 Q CB -0.102 28.623 28.738 -0.022 0.000 0.895 36 Q HN -0.079 8.021 8.270 -0.031 0.151 0.427 37 N N -2.497 116.194 118.700 -0.015 0.000 2.331 37 N HA -0.084 4.662 4.740 0.010 0.000 0.180 37 N C 1.061 176.583 175.510 0.019 0.000 1.019 37 N CA 2.238 55.291 53.050 0.005 0.000 0.881 37 N CB 0.376 38.867 38.487 0.007 0.000 0.972 37 N HN -0.313 7.975 8.380 -0.023 0.079 0.435 38 E N -2.289 117.915 120.200 0.008 0.000 2.122 38 E HA -0.048 4.335 4.350 0.054 0.000 0.190 38 E C -0.367 176.250 176.600 0.029 0.000 0.977 38 E CA 1.898 58.316 56.400 0.031 0.000 0.820 38 E CB 1.086 30.802 29.700 0.027 0.000 0.770 38 E HN -0.004 8.122 8.360 -0.014 0.226 0.462 39 M N -3.608 115.968 119.600 -0.039 0.000 2.542 39 M HA 0.522 4.975 4.480 -0.044 0.000 0.273 39 M C -2.694 173.471 176.300 -0.225 0.000 1.296 39 M CA -1.539 53.657 55.300 -0.173 0.000 0.631 39 M CB 0.967 33.395 32.600 -0.286 0.000 1.747 39 M HN 0.162 8.212 8.290 -0.050 0.210 0.378 40 P HA -0.021 4.357 4.420 -0.056 0.008 0.242 40 P C -0.311 176.982 177.300 -0.012 0.000 1.197 40 P CA 1.116 64.196 63.100 -0.033 0.000 0.765 40 P CB -0.310 31.401 31.700 0.018 0.000 0.936 41 H N -3.934 115.139 119.070 0.004 0.000 2.520 41 H HA 0.045 4.602 4.556 0.003 0.000 0.279 41 H C -0.154 175.174 175.328 0.001 0.000 0.990 41 H CA -0.417 55.633 56.048 0.003 0.000 1.288 41 H CB -0.092 29.672 29.762 0.005 0.000 1.446 41 H HN -0.080 7.967 8.280 -0.249 0.083 0.538 42 I N 1.380 121.678 120.570 -0.453 0.000 3.161 42 I HA -0.258 3.823 4.170 -0.148 0.000 0.284 42 I C -0.364 175.698 176.117 -0.092 0.000 1.252 42 I CA 0.644 61.794 61.300 -0.250 0.000 1.374 42 I CB 0.317 38.142 38.000 -0.293 0.000 1.359 42 I HN -0.676 6.976 8.210 -0.746 0.111 0.606 43 E N 1.813 121.982 120.200 -0.052 0.000 2.280 43 E HA 0.030 4.368 4.350 -0.020 0.000 0.264 43 E C 0.414 176.992 176.600 -0.037 0.000 1.064 43 E CA -0.378 56.005 56.400 -0.028 0.000 0.900 43 E CB 2.155 31.849 29.700 -0.011 0.000 1.123 43 E HN -0.012 8.319 8.360 -0.047 0.000 0.418 44 A N 2.451 125.256 122.820 -0.025 0.000 1.858 44 A HA -0.317 3.985 4.320 -0.029 0.000 0.216 44 A C 1.883 179.449 177.584 -0.029 0.000 1.190 44 A CA 4.291 56.313 52.037 -0.025 0.000 0.617 44 A CB -0.208 18.783 19.000 -0.016 0.000 0.827 44 A HN 0.596 8.735 8.150 -0.018 0.000 0.443 45 Q N -0.853 118.933 119.800 -0.024 0.000 2.079 45 Q HA -0.389 3.935 4.340 -0.026 0.000 0.200 45 Q C 2.451 178.431 176.000 -0.033 0.000 0.974 45 Q CA 3.628 59.416 55.803 -0.025 0.000 0.840 45 Q CB -0.820 27.907 28.738 -0.018 0.000 0.898 45 Q HN 0.306 8.565 8.270 -0.019 0.000 0.430 46 Q N -1.225 118.556 119.800 -0.032 0.000 2.084 46 Q HA -0.320 4.001 4.340 -0.031 0.000 0.202 46 Q C 2.852 178.819 176.000 -0.055 0.000 0.978 46 Q CA 3.317 59.098 55.803 -0.037 0.000 0.844 46 Q CB -1.024 27.697 28.738 -0.029 0.000 0.898 46 Q HN 0.220 8.412 8.270 -0.027 0.062 0.426 47 R N -1.452 119.009 120.500 -0.064 0.000 2.073 47 R HA -0.436 3.850 4.340 -0.090 0.000 0.234 47 R C 2.408 178.648 176.300 -0.099 0.000 1.134 47 R CA 3.617 59.667 56.100 -0.082 0.000 0.952 47 R CB -0.074 30.182 30.300 -0.074 0.000 0.850 47 R HN 0.577 8.691 8.270 -0.057 0.122 0.433 48 A N 0.160 122.931 122.820 -0.081 0.000 1.841 48 A HA -0.326 3.918 4.320 -0.127 0.000 0.214 48 A C 1.578 179.106 177.584 -0.093 0.000 1.195 48 A CA 3.142 55.124 52.037 -0.092 0.000 0.611 48 A CB -0.620 18.346 19.000 -0.058 0.000 0.835 48 A HN -0.188 7.925 8.150 -0.061 0.000 0.443 49 V N 0.076 119.951 119.914 -0.066 0.000 2.218 49 V HA -0.630 3.459 4.120 -0.051 0.000 0.251 49 V C 1.906 177.959 176.094 -0.070 0.000 1.057 49 V CA 4.137 66.403 62.300 -0.056 0.000 1.022 49 V CB -1.037 30.762 31.823 -0.040 0.000 0.645 49 V HN 0.675 8.708 8.190 -0.055 0.124 0.451 50 A N -1.070 121.708 122.820 -0.071 0.000 1.903 50 A HA -0.401 3.885 4.320 -0.058 0.000 0.219 50 A C 2.284 179.803 177.584 -0.109 0.000 1.191 50 A CA 3.227 55.219 52.037 -0.075 0.000 0.638 50 A CB -0.875 18.083 19.000 -0.070 0.000 0.823 50 A HN -0.275 7.836 8.150 -0.065 0.000 0.451 51 I N -1.319 119.156 120.570 -0.158 0.000 2.076 51 I HA -0.711 3.300 4.170 -0.264 0.000 0.237 51 I C 1.778 177.786 176.117 -0.181 0.000 1.059 51 I CA 4.961 66.113 61.300 -0.247 0.000 1.317 51 I CB -0.283 37.484 38.000 -0.388 0.000 1.037 51 I HN -0.312 7.745 8.210 -0.153 0.061 0.398 52 N N -0.685 117.932 118.700 -0.138 0.000 2.060 52 N HA -0.404 4.282 4.740 -0.091 0.000 0.195 52 N C 2.352 177.820 175.510 -0.070 0.000 1.028 52 N CA 3.629 56.625 53.050 -0.090 0.000 0.861 52 N CB -0.235 38.214 38.487 -0.064 0.000 1.029 52 N HN 0.360 8.537 8.380 -0.134 0.123 0.428 53 R N 0.096 120.556 120.500 -0.066 0.000 2.097 53 R HA -0.336 3.981 4.340 -0.038 0.000 0.236 53 R C 2.346 178.617 176.300 -0.049 0.000 1.135 53 R CA 3.472 59.543 56.100 -0.049 0.000 0.934 53 R CB -0.219 30.055 30.300 -0.043 0.000 0.846 53 R HN 0.516 8.626 8.270 -0.072 0.117 0.431 54 L N -0.967 120.218 121.223 -0.064 0.000 2.042 54 L HA -0.389 3.925 4.340 -0.043 0.000 0.210 54 L C 2.504 179.342 176.870 -0.052 0.000 1.076 54 L CA 3.285 58.090 54.840 -0.058 0.000 0.749 54 L CB -0.484 41.530 42.059 -0.075 0.000 0.893 54 L HN 0.464 8.536 8.230 -0.078 0.111 0.432 55 L N -1.491 119.693 121.223 -0.065 0.000 1.989 55 L HA -0.408 4.111 4.340 -0.034 -0.199 0.211 55 L C 2.903 179.757 176.870 -0.027 0.000 1.071 55 L CA 2.970 57.783 54.840 -0.044 0.000 0.749 55 L CB -0.326 41.701 42.059 -0.053 0.000 0.890 55 L HN 0.571 8.559 8.230 -0.089 0.189 0.431 56 S N -1.407 114.276 115.700 -0.029 0.000 2.338 56 S HA -0.299 4.162 4.470 -0.015 0.000 0.218 56 S C 2.575 177.165 174.600 -0.016 0.000 1.032 56 S CA 3.046 61.234 58.200 -0.019 0.000 0.999 56 S CB 0.211 63.399 63.200 -0.020 0.000 0.905 56 S HN -0.014 8.099 8.310 -0.037 0.174 0.439 57 M N -1.288 118.301 119.600 -0.019 0.000 2.128 57 M HA -0.386 4.087 4.480 -0.011 0.000 0.253 57 M C 1.442 177.735 176.300 -0.011 0.000 1.079 57 M CA 2.615 57.906 55.300 -0.015 0.000 1.082 57 M CB 0.561 33.151 32.600 -0.017 0.000 1.335 57 M HN 0.591 8.750 8.290 -0.024 0.116 0.401 58 G N -5.000 103.792 108.800 -0.014 0.000 2.138 58 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.193 58 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.193 58 G C -0.511 174.382 174.900 -0.013 0.000 0.998 58 G CA -0.166 44.928 45.100 -0.010 0.000 0.668 58 G HN -0.010 8.263 8.290 -0.019 0.005 0.516 59 Q N -2.789 116.999 119.800 -0.020 0.000 2.324 59 Q HA 0.062 4.388 4.340 -0.024 0.000 0.207 59 Q C -0.966 175.008 176.000 -0.044 0.000 0.928 59 Q CA 1.502 57.288 55.803 -0.029 0.000 0.890 59 Q CB 1.781 30.503 28.738 -0.027 0.000 1.001 59 Q HN -0.265 7.991 8.270 -0.023 0.000 0.517 60 L N -0.271 120.929 121.223 -0.037 0.000 2.331 60 L HA 0.383 4.811 4.340 -0.033 -0.108 0.275 60 L C -1.889 174.980 176.870 -0.001 0.000 1.022 60 L CA -1.291 53.531 54.840 -0.029 0.000 0.812 60 L CB 3.005 45.033 42.059 -0.052 0.000 1.257 60 L HN -0.519 7.572 8.230 -0.036 0.117 0.435 61 D N 4.684 125.101 120.400 0.029 0.000 2.391 61 D HA 0.379 5.039 4.640 0.032 0.000 0.245 61 D C -1.949 174.414 176.300 0.104 0.000 1.069 61 D CA -1.157 52.871 54.000 0.046 0.000 0.831 61 D CB 3.468 44.287 40.800 0.031 0.000 1.204 61 D HN 0.700 8.992 8.370 0.038 0.101 0.503 62 L N 4.048 125.335 121.223 0.108 0.000 2.350 62 L HA 0.578 5.285 4.340 0.306 -0.183 0.275 62 L C -1.377 175.543 176.870 0.082 0.000 1.099 62 L CA -0.568 54.372 54.840 0.167 0.000 0.808 62 L CB 1.698 43.851 42.059 0.157 0.000 1.149 62 L HN 0.470 8.743 8.230 0.071 0.000 0.442 63 L N 3.559 124.808 121.223 0.044 0.000 2.504 63 L HA 0.307 4.655 4.340 0.013 0.000 0.265 63 L C -1.512 175.336 176.870 -0.038 0.000 0.975 63 L CA -0.759 54.080 54.840 -0.001 0.000 0.864 63 L CB 3.020 45.075 42.059 -0.006 0.000 1.212 63 L HN 0.945 9.091 8.230 0.030 0.102 0.416 64 R N 5.180 125.670 120.500 -0.017 0.000 2.291 64 R HA -0.035 4.278 4.340 -0.044 0.000 0.333 64 R C -0.851 175.430 176.300 -0.032 0.000 1.082 64 R CA 0.790 56.874 56.100 -0.026 0.000 0.948 64 R CB -0.010 30.286 30.300 -0.007 0.000 1.009 64 R HN 0.377 8.647 8.270 0.000 0.000 0.460 65 S N 3.652 119.321 115.700 -0.052 0.000 2.614 65 S HA 0.183 4.634 4.470 -0.031 0.000 0.275 65 S C -1.915 172.654 174.600 -0.051 0.000 1.161 65 S CA -0.273 57.900 58.200 -0.045 0.000 0.969 65 S CB 1.366 64.540 63.200 -0.044 0.000 1.059 65 S HN 0.264 8.530 8.310 -0.075 0.000 0.482 66 N N 1.891 120.569 118.700 -0.038 0.000 3.733 66 N HA -0.241 4.482 4.740 -0.029 0.000 0.228 66 N C -1.354 174.132 175.510 -0.041 0.000 0.875 66 N CA 1.132 54.160 53.050 -0.037 0.000 0.959 66 N CB 0.179 38.641 38.487 -0.041 0.000 0.790 66 N HN 0.109 8.471 8.380 -0.030 0.000 0.647 67 T N -1.160 113.371 114.554 -0.039 0.000 2.871 67 T HA -0.131 4.201 4.350 -0.030 0.000 0.296 67 T C 0.061 174.730 174.700 -0.052 0.000 0.998 67 T CA 0.590 62.668 62.100 -0.037 0.000 1.162 67 T CB 0.381 69.230 68.868 -0.032 0.000 0.947 67 T HN -0.247 7.971 8.240 -0.036 0.000 0.536 68 G N 5.261 114.033 108.800 -0.045 0.000 2.828 68 G HA2 -0.295 3.646 3.960 -0.031 0.000 0.463 68 G HA3 -0.295 3.622 3.960 -0.070 0.000 0.463 68 G C -2.263 172.581 174.900 -0.094 0.000 1.394 68 G CA -0.616 44.449 45.100 -0.058 0.000 0.862 68 G HN 0.143 8.415 8.290 -0.031 0.000 0.540 69 L N -2.027 119.117 121.223 -0.132 0.000 2.331 69 L HA 0.295 4.551 4.340 -0.140 0.000 0.268 69 L C -1.238 175.296 176.870 -0.559 0.000 1.015 69 L CA -1.362 53.355 54.840 -0.204 0.000 0.807 69 L CB 1.594 43.642 42.059 -0.018 0.000 1.293 69 L HN 0.206 8.377 8.230 -0.099 0.000 0.451 70 L N -2.183 118.723 121.223 -0.529 0.000 2.341 70 L HA 0.502 4.418 4.340 -0.896 -0.114 0.267 70 L C -2.199 174.343 176.870 -0.546 0.000 1.009 70 L CA -1.640 52.816 54.840 -0.639 0.000 0.819 70 L CB 4.103 46.004 42.059 -0.263 0.000 1.323 70 L HN 0.436 8.371 8.230 -0.280 0.127 0.425 71 Y N 0.731 121.014 120.300 -0.028 0.000 2.346 71 Y HA 0.973 5.754 4.550 -0.021 -0.243 0.332 71 Y C -0.714 175.175 175.900 -0.017 0.000 0.985 71 Y CA -2.341 55.743 58.100 -0.028 0.000 1.112 71 Y CB 2.048 40.483 38.460 -0.042 0.000 1.170 71 Y HN -0.027 8.106 8.280 -0.381 -0.081 0.447 72 R N -0.309 120.264 120.500 0.121 0.000 2.950 72 R HA 0.584 4.975 4.340 0.085 0.000 0.253 72 R C -1.589 174.724 176.300 0.022 0.000 1.168 72 R CA -2.981 53.160 56.100 0.069 0.000 1.014 72 R CB 4.148 34.479 30.300 0.051 0.000 1.228 72 R HN 1.111 9.348 8.270 0.121 0.106 0.487 73 I N 0.374 120.930 120.570 -0.023 0.000 2.533 73 I HA -0.117 3.980 4.170 -0.122 0.000 0.284 73 I C 0.642 176.733 176.117 -0.044 0.000 1.109 73 I CA -1.679 59.565 61.300 -0.092 0.000 1.412 73 I CB -0.451 37.440 38.000 -0.182 0.000 1.396 73 I HN 0.506 8.710 8.210 -0.009 0.000 0.543 74 K N 10.233 130.607 120.400 -0.043 0.000 2.436 74 K HA -0.126 4.442 4.320 -0.005 -0.251 0.275 74 K C -0.369 176.225 176.600 -0.009 0.000 0.999 74 K CA 1.117 57.394 56.287 -0.016 0.000 0.980 74 K CB 0.640 33.132 32.500 -0.014 0.000 0.919 74 K HN 0.035 8.248 8.250 -0.061 0.000 0.484 75 D N 4.287 124.687 120.400 0.001 0.000 2.807 75 D HA 0.126 4.771 4.640 0.008 0.000 0.279 75 D C -2.004 174.300 176.300 0.007 0.000 1.247 75 D CA -0.391 53.613 54.000 0.006 0.000 0.749 75 D CB 0.960 41.765 40.800 0.008 0.000 1.264 75 D HN -0.268 8.241 8.370 0.003 -0.138 0.421 76 S N -1.035 114.670 115.700 0.008 0.000 2.547 76 S HA 0.238 4.712 4.470 0.008 0.000 0.281 76 S C 0.726 175.331 174.600 0.007 0.000 1.118 76 S CA -0.504 57.701 58.200 0.008 0.000 0.947 76 S CB 2.206 65.411 63.200 0.007 0.000 1.053 76 S HN -0.074 8.242 8.310 0.009 0.000 0.482 77 G N 3.169 111.974 108.800 0.007 0.000 2.554 77 G HA2 0.079 4.043 3.960 0.007 0.000 0.238 77 G HA3 0.079 4.044 3.960 0.007 0.000 0.238 77 G C -1.680 173.223 174.900 0.006 0.000 1.259 77 G CA -1.167 43.937 45.100 0.007 0.000 0.843 77 G HN 0.034 8.329 8.290 0.007 0.000 0.582 78 P HA 0.106 4.530 4.420 0.005 0.000 0.274 78 P C -1.069 176.234 177.300 0.005 0.000 1.231 78 P CA -0.657 62.446 63.100 0.005 0.000 0.790 78 P CB 0.966 32.669 31.700 0.005 0.000 0.951 79 S N 0.912 116.615 115.700 0.005 0.000 2.600 79 S HA 0.052 4.525 4.470 0.004 0.000 0.265 79 S C 0.612 175.214 174.600 0.004 0.000 1.325 79 S CA -0.175 58.028 58.200 0.004 0.000 1.002 79 S CB 0.768 63.970 63.200 0.004 0.000 0.921 79 S HN -0.150 8.163 8.310 0.004 0.000 0.554 80 S N 0.947 116.649 115.700 0.004 0.000 2.425 80 S HA -0.002 4.471 4.470 0.004 0.000 0.225 80 S C 0.535 175.137 174.600 0.003 0.000 1.024 80 S CA 0.191 58.393 58.200 0.004 0.000 0.951 80 S CB 0.224 63.426 63.200 0.004 0.000 0.796 80 S HN 0.215 8.527 8.310 0.004 0.000 0.498 81 G N 0.000 108.802 108.800 0.003 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 81 G CA 0.000 45.102 45.100 0.003 0.000 0.000 81 G HN 0.000 8.292 8.290 0.003 0.000 0.000