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 3d2n_1_A DATA FIRST_RESID 11 DATA SEQUENCE TKWLTLEVCR EFQRGTCSRP DTECKFAHPS KSCQVENGRV IACFDSLKGR DATA SEQUENCE CSRENCKYLH PPPHLKTQLE INGRNN 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 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 11 T C 0.000 174.752 174.700 0.086 0.000 0.000 11 T CA 0.000 62.136 62.100 0.060 0.000 0.000 11 T CB 0.000 68.900 68.868 0.053 0.000 0.000 12 K N -0.645 119.813 120.400 0.097 0.000 2.432 12 K HA 0.046 4.351 4.320 -0.025 0.000 0.196 12 K C 1.539 178.204 176.600 0.108 0.000 1.038 12 K CA 0.346 56.683 56.287 0.083 0.000 0.986 12 K CB -0.418 32.118 32.500 0.060 0.000 0.782 12 K HN 0.683 8.933 8.250 -0.000 0.000 0.485 13 W N 1.686 122.932 121.300 -0.091 0.000 2.256 13 W HA -0.310 4.349 4.660 -0.001 0.000 0.341 13 W C 1.428 177.848 176.519 -0.165 0.000 1.372 13 W CA 2.158 59.419 57.345 -0.140 0.000 1.342 13 W CB -0.537 28.790 29.460 -0.221 0.000 1.107 13 W HN 0.023 8.203 8.180 -0.000 0.000 0.474 14 L N -0.007 121.264 121.223 0.081 0.000 2.567 14 L HA 0.116 4.441 4.340 -0.025 0.000 0.225 14 L C 1.232 178.067 176.870 -0.058 0.000 1.119 14 L CA 0.564 55.374 54.840 -0.050 0.000 0.871 14 L CB -1.254 40.796 42.059 -0.015 0.000 1.036 14 L HN -0.159 8.071 8.230 -0.000 0.000 0.459 15 T N -0.470 114.067 114.554 -0.027 0.000 2.919 15 T HA 0.521 4.856 4.350 -0.025 0.000 0.302 15 T C -0.327 174.359 174.700 -0.023 0.000 1.031 15 T CA -0.271 61.827 62.100 -0.004 0.000 1.127 15 T CB 1.308 70.187 68.868 0.019 0.000 0.952 15 T HN -0.018 8.222 8.240 -0.000 0.000 0.540 16 L N 1.403 122.628 121.223 0.003 0.000 2.370 16 L HA 0.499 4.824 4.340 -0.025 0.000 0.266 16 L C 0.289 177.196 176.870 0.062 0.000 1.002 16 L CA -0.977 53.871 54.840 0.012 0.000 0.818 16 L CB 2.250 44.302 42.059 -0.011 0.000 1.325 16 L HN 0.724 8.954 8.230 -0.000 0.000 0.418 17 E N 0.897 121.170 120.200 0.121 0.000 2.259 17 E HA 0.283 4.618 4.350 -0.025 0.000 0.281 17 E C -0.899 175.812 176.600 0.185 0.000 1.037 17 E CA -0.453 56.041 56.400 0.157 0.000 0.854 17 E CB 1.382 31.241 29.700 0.265 0.000 1.051 17 E HN 0.259 8.619 8.360 -0.000 0.000 0.409 18 V N 3.739 123.701 119.914 0.080 0.000 2.881 18 V HA -0.062 4.043 4.120 -0.025 0.000 0.303 18 V C 0.292 176.399 176.094 0.023 0.000 1.070 18 V CA -0.599 61.755 62.300 0.089 0.000 1.074 18 V CB 1.377 33.248 31.823 0.080 0.000 1.012 18 V HN 0.851 9.041 8.190 -0.000 0.000 0.482 19 C N 5.930 125.321 119.300 0.152 0.000 2.416 19 C HA 0.241 4.686 4.460 -0.025 0.000 0.355 19 C C 1.999 177.041 174.990 0.086 0.000 1.211 19 C CA -0.755 58.345 59.018 0.137 0.000 1.699 19 C CB -1.268 26.748 27.740 0.460 0.000 2.310 19 C HN 0.989 9.219 8.230 -0.000 0.000 0.539 20 R N 3.165 123.624 120.500 -0.067 0.000 2.200 20 R HA -0.109 4.216 4.340 -0.025 0.000 0.234 20 R C 1.335 177.640 176.300 0.010 0.000 1.127 20 R CA 1.367 57.444 56.100 -0.039 0.000 0.989 20 R CB -0.058 30.186 30.300 -0.093 0.000 0.869 20 R HN 0.695 8.965 8.270 -0.000 0.000 0.459 21 E N 0.946 121.173 120.200 0.044 0.000 2.030 21 E HA -0.098 4.237 4.350 -0.025 0.000 0.189 21 E C 1.799 178.425 176.600 0.044 0.000 0.974 21 E CA 0.593 57.020 56.400 0.044 0.000 0.807 21 E CB -0.525 29.215 29.700 0.066 0.000 0.771 21 E HN 0.228 8.588 8.360 -0.000 0.000 0.451 22 F N 2.543 122.446 119.950 -0.078 0.000 2.063 22 F HA -0.299 4.215 4.527 -0.022 0.000 0.298 22 F C 2.453 178.205 175.800 -0.081 0.000 1.105 22 F CA 2.017 59.922 58.000 -0.158 0.000 1.215 22 F CB -0.153 38.673 39.000 -0.290 0.000 0.972 22 F HN -0.005 8.295 8.300 -0.000 0.000 0.483 23 Q N 0.480 120.355 119.800 0.124 0.000 2.439 23 Q HA -0.158 4.167 4.340 -0.025 0.000 0.211 23 Q C 1.322 177.285 176.000 -0.062 0.000 0.978 23 Q CA 1.308 57.136 55.803 0.042 0.000 0.897 23 Q CB -0.304 28.495 28.738 0.101 0.000 0.956 23 Q HN 0.640 8.910 8.270 -0.000 0.000 0.483 24 R N -2.224 118.229 120.500 -0.079 0.000 2.700 24 R HA 0.393 4.718 4.340 -0.025 0.000 0.377 24 R C 0.511 176.736 176.300 -0.125 0.000 1.130 24 R CA 0.497 56.544 56.100 -0.088 0.000 1.055 24 R CB -0.177 30.093 30.300 -0.050 0.000 1.387 24 R HN 0.033 8.303 8.270 -0.000 0.000 0.580 25 G N 0.166 108.834 108.800 -0.219 0.000 2.160 25 G HA2 -0.281 3.664 3.960 -0.025 0.000 0.251 25 G HA3 -0.281 3.664 3.960 -0.025 0.000 0.251 25 G C 0.472 175.269 174.900 -0.172 0.000 1.008 25 G CA 0.749 45.701 45.100 -0.248 0.000 0.724 25 G HN 0.425 8.715 8.290 -0.000 0.000 0.514 26 T N -1.090 113.389 114.554 -0.125 0.000 3.087 26 T HA 0.276 4.611 4.350 -0.025 0.000 0.283 26 T C 0.985 175.678 174.700 -0.012 0.000 0.956 26 T CA 0.669 62.735 62.100 -0.057 0.000 0.894 26 T CB -0.205 68.641 68.868 -0.037 0.000 1.160 26 T HN 0.805 9.045 8.240 -0.000 0.000 0.532 27 C N 2.259 121.562 119.300 0.005 0.000 2.499 27 C HA 0.590 5.035 4.460 -0.025 0.000 0.386 27 C C 1.303 176.336 174.990 0.072 0.000 1.293 27 C CA -0.239 58.822 59.018 0.071 0.000 1.884 27 C CB -0.392 27.419 27.740 0.118 0.000 2.509 27 C HN 0.390 8.620 8.230 -0.000 0.000 0.566 28 S N 4.913 120.660 115.700 0.080 0.000 2.561 28 S HA 0.258 4.714 4.470 -0.025 0.000 0.245 28 S C 0.193 174.849 174.600 0.094 0.000 1.001 28 S CA -0.245 57.998 58.200 0.071 0.000 1.002 28 S CB -0.320 62.908 63.200 0.046 0.000 0.805 28 S HN 0.785 9.095 8.310 -0.000 0.000 0.458 29 R N 2.165 122.751 120.500 0.143 0.000 2.460 29 R HA 0.423 4.748 4.340 -0.025 0.000 0.303 29 R C -2.876 173.536 176.300 0.187 0.000 0.968 29 R CA -2.076 54.116 56.100 0.153 0.000 0.889 29 R CB 0.467 30.871 30.300 0.173 0.000 1.123 29 R HN 0.048 8.318 8.270 -0.000 0.000 0.455 30 P HA -0.075 4.345 4.420 -0.000 0.000 0.266 30 P C -0.166 177.212 177.300 0.130 0.000 1.186 30 P CA 0.147 63.313 63.100 0.110 0.000 0.767 30 P CB 0.600 32.331 31.700 0.053 0.000 0.820 31 D N 0.114 120.597 120.400 0.139 0.000 2.158 31 D HA -0.142 4.484 4.640 -0.025 0.000 0.197 31 D C 1.622 177.944 176.300 0.037 0.000 0.995 31 D CA 1.608 55.636 54.000 0.046 0.000 0.846 31 D CB -0.444 40.377 40.800 0.035 0.000 0.941 31 D HN 0.338 8.708 8.370 -0.000 0.000 0.456 32 T N -0.809 113.778 114.554 0.055 0.000 3.129 32 T HA -0.006 4.329 4.350 -0.025 0.000 0.251 32 T C 0.910 175.521 174.700 -0.150 0.000 1.117 32 T CA 0.501 62.631 62.100 0.050 0.000 1.034 32 T CB 0.154 69.041 68.868 0.031 0.000 0.968 32 T HN -0.033 8.207 8.240 -0.000 0.000 0.526 33 E N -0.422 119.700 120.200 -0.129 0.000 2.641 33 E HA 0.200 4.535 4.350 -0.025 0.000 0.224 33 E C -0.036 176.474 176.600 -0.150 0.000 0.951 33 E CA -0.127 56.147 56.400 -0.211 0.000 1.102 33 E CB 0.353 29.989 29.700 -0.107 0.000 1.091 33 E HN 0.322 8.682 8.360 -0.000 0.000 0.507 34 C N 1.792 121.055 119.300 -0.061 0.000 2.401 34 C HA 0.301 4.746 4.460 -0.025 0.000 0.365 34 C C 1.559 176.533 174.990 -0.025 0.000 1.250 34 C CA -0.399 58.610 59.018 -0.014 0.000 2.131 34 C CB 0.268 28.040 27.740 0.054 0.000 2.445 34 C HN 0.074 8.304 8.230 -0.000 0.000 0.550 35 K N 3.061 123.379 120.400 -0.137 0.000 2.459 35 K HA 0.141 4.446 4.320 -0.025 0.000 0.193 35 K C -0.248 175.974 176.600 -0.630 0.000 1.030 35 K CA 0.742 56.814 56.287 -0.359 0.000 1.026 35 K CB -0.101 32.056 32.500 -0.572 0.000 0.809 35 K HN 0.626 8.876 8.250 -0.000 0.000 0.504 36 F N 0.093 120.006 119.950 -0.061 0.000 2.557 36 F HA 0.500 5.007 4.527 -0.033 0.000 0.336 36 F C 0.583 176.232 175.800 -0.252 0.000 1.058 36 F CA -1.627 56.316 58.000 -0.096 0.000 0.988 36 F CB 0.467 39.464 39.000 -0.005 0.000 1.275 36 F HN -0.273 8.027 8.300 -0.000 0.000 0.488 37 A N -0.336 122.505 122.820 0.034 0.000 2.371 37 A HA 0.386 4.691 4.320 -0.025 0.000 0.257 37 A C -1.075 176.439 177.584 -0.117 0.000 1.089 37 A CA -0.226 51.744 52.037 -0.111 0.000 0.794 37 A CB -0.318 18.670 19.000 -0.020 0.000 1.029 37 A HN 0.876 9.027 8.150 -0.000 0.000 0.488 38 H N 2.162 121.033 119.070 -0.332 0.000 2.792 38 H HA 0.329 4.872 4.556 -0.022 0.000 0.298 38 H C -2.563 172.500 175.328 -0.441 0.000 1.042 38 H CA -1.874 53.662 56.048 -0.854 0.000 1.300 38 H CB 1.021 29.922 29.762 -1.436 0.000 1.431 38 H HN 0.468 8.748 8.280 -0.000 0.000 0.496 39 P HA -0.003 4.417 4.420 -0.000 0.000 0.281 39 P C -0.068 177.336 177.300 0.173 0.000 1.252 39 P CA -0.553 62.605 63.100 0.096 0.000 0.778 39 P CB 1.044 32.824 31.700 0.132 0.000 0.895 40 S N 2.386 118.141 115.700 0.091 0.000 2.546 40 S HA 0.030 4.485 4.470 -0.025 0.000 0.290 40 S C 0.459 175.110 174.600 0.085 0.000 1.290 40 S CA -0.372 57.881 58.200 0.089 0.000 1.069 40 S CB 0.013 63.219 63.200 0.010 0.000 0.846 40 S HN 0.156 8.466 8.310 -0.000 0.000 0.495 41 K N 2.364 122.819 120.400 0.092 0.000 2.360 41 K HA 0.132 4.437 4.320 -0.025 0.000 0.225 41 K C 0.938 177.551 176.600 0.022 0.000 1.246 41 K CA 0.541 56.865 56.287 0.061 0.000 1.198 41 K CB -0.706 31.817 32.500 0.039 0.000 1.348 41 K HN 0.824 9.074 8.250 -0.000 0.000 0.232 42 S N -1.897 113.809 115.700 0.011 0.000 2.631 42 S HA 0.056 4.511 4.470 -0.025 0.000 0.248 42 S C 0.249 174.830 174.600 -0.031 0.000 0.949 42 S CA -0.676 57.515 58.200 -0.016 0.000 1.470 42 S CB -0.414 62.767 63.200 -0.031 0.000 1.248 42 S HN 0.258 8.568 8.310 -0.000 0.000 0.662 43 C N 3.460 122.755 119.300 -0.009 0.000 2.644 43 C HA 0.441 4.886 4.460 -0.025 0.000 0.417 43 C C 0.700 175.683 174.990 -0.012 0.000 1.304 43 C CA -0.074 58.935 59.018 -0.014 0.000 2.035 43 C CB 0.514 28.271 27.740 0.027 0.000 2.673 43 C HN 0.719 8.949 8.230 -0.000 0.000 0.602 44 Q N 2.969 122.746 119.800 -0.038 0.000 2.324 44 Q HA 0.324 4.649 4.340 -0.025 0.000 0.257 44 Q C -1.270 174.753 176.000 0.038 0.000 1.080 44 Q CA 0.121 55.916 55.803 -0.014 0.000 0.907 44 Q CB 0.480 29.185 28.738 -0.055 0.000 1.274 44 Q HN 0.659 8.929 8.270 -0.000 0.000 0.434 45 V N 5.205 125.143 119.914 0.040 0.000 2.334 45 V HA 0.216 4.322 4.120 -0.025 0.000 0.281 45 V C -0.176 175.945 176.094 0.045 0.000 1.016 45 V CA -0.623 61.709 62.300 0.053 0.000 0.832 45 V CB 1.368 33.225 31.823 0.056 0.000 0.999 45 V HN 0.767 8.957 8.190 -0.000 0.000 0.439 46 E N 5.398 125.629 120.200 0.051 0.000 2.089 46 E HA 0.149 4.484 4.350 -0.025 0.000 0.284 46 E C 0.196 176.816 176.600 0.034 0.000 1.023 46 E CA -0.470 55.955 56.400 0.042 0.000 0.819 46 E CB 0.353 30.081 29.700 0.047 0.000 1.076 46 E HN 0.689 9.049 8.360 -0.000 0.000 0.396 47 N N 3.743 122.459 118.700 0.026 0.000 1.676 47 N HA -0.262 4.463 4.740 -0.025 0.000 0.320 47 N C 0.738 176.258 175.510 0.017 0.000 1.302 47 N CA 1.550 54.612 53.050 0.020 0.000 0.862 47 N CB 0.043 38.538 38.487 0.013 0.000 1.159 47 N HN 0.957 9.337 8.380 -0.000 0.000 0.496 48 G N 2.011 110.823 108.800 0.019 0.000 2.284 48 G HA2 -0.283 3.662 3.960 -0.025 0.000 0.230 48 G HA3 -0.283 3.662 3.960 -0.025 0.000 0.230 48 G C 0.172 175.089 174.900 0.028 0.000 1.021 48 G CA -0.090 45.016 45.100 0.010 0.000 0.619 48 G HN 0.554 8.844 8.290 -0.000 0.000 0.510 49 R N 0.546 121.069 120.500 0.038 0.000 2.393 49 R HA 0.637 4.962 4.340 -0.025 0.000 0.315 49 R C 0.346 176.683 176.300 0.062 0.000 0.952 49 R CA 0.046 56.175 56.100 0.049 0.000 0.842 49 R CB 1.848 32.174 30.300 0.044 0.000 1.163 49 R HN 0.817 9.087 8.270 -0.000 0.000 0.450 50 V N 0.937 120.892 119.914 0.069 0.000 2.837 50 V HA 0.671 4.776 4.120 -0.025 0.000 0.310 50 V C 0.025 176.178 176.094 0.099 0.000 1.059 50 V CA -0.908 61.444 62.300 0.087 0.000 1.004 50 V CB 1.590 33.462 31.823 0.083 0.000 1.045 50 V HN 0.509 8.699 8.190 -0.000 0.000 0.465 51 I N 2.734 123.398 120.570 0.157 0.000 2.354 51 I HA 0.690 4.845 4.170 -0.025 0.000 0.292 51 I C 0.759 176.992 176.117 0.194 0.000 0.989 51 I CA -0.137 61.261 61.300 0.163 0.000 1.188 51 I CB 1.400 39.532 38.000 0.220 0.000 1.342 51 I HN 0.988 9.198 8.210 -0.000 0.000 0.457 52 A N 4.698 127.574 122.820 0.095 0.000 2.386 52 A HA 0.243 4.548 4.320 -0.025 0.000 0.248 52 A C -0.019 177.638 177.584 0.121 0.000 1.082 52 A CA -0.316 51.778 52.037 0.095 0.000 0.789 52 A CB 0.363 19.363 19.000 0.001 0.000 1.025 52 A HN 0.844 8.994 8.150 -0.000 0.000 0.490 53 C N 3.632 123.042 119.300 0.183 0.000 2.383 53 C HA 0.324 4.770 4.460 -0.025 0.000 0.350 53 C C 1.476 176.557 174.990 0.151 0.000 1.173 53 C CA -0.470 58.673 59.018 0.208 0.000 1.645 53 C CB -2.366 25.535 27.740 0.268 0.000 2.221 53 C HN 0.823 9.053 8.230 -0.000 0.000 0.528 54 F N 3.209 123.162 119.950 0.005 0.000 2.087 54 F HA -0.167 4.351 4.527 -0.015 0.000 0.299 54 F C 2.097 177.900 175.800 0.005 0.000 1.100 54 F CA 2.386 60.402 58.000 0.026 0.000 1.226 54 F CB -0.036 38.917 39.000 -0.078 0.000 0.983 54 F HN 0.636 8.936 8.300 -0.000 0.000 0.479 55 D N -1.365 119.169 120.400 0.222 0.000 2.323 55 D HA -0.075 4.550 4.640 -0.025 0.000 0.209 55 D C 2.288 178.596 176.300 0.012 0.000 0.973 55 D CA 1.200 55.249 54.000 0.081 0.000 0.874 55 D CB -0.348 40.474 40.800 0.036 0.000 0.930 55 D HN 0.397 8.767 8.370 -0.000 0.000 0.521 56 S N 0.633 116.298 115.700 -0.059 0.000 2.461 56 S HA -0.016 4.439 4.470 -0.025 0.000 0.228 56 S C 2.190 176.729 174.600 -0.101 0.000 1.005 56 S CA -0.005 58.051 58.200 -0.240 0.000 0.942 56 S CB -0.393 62.422 63.200 -0.641 0.000 0.776 56 S HN 0.169 8.479 8.310 -0.000 0.000 0.514 57 L N 0.456 121.681 121.223 0.003 0.000 1.976 57 L HA -0.017 4.308 4.340 -0.025 0.000 0.209 57 L C 2.132 179.024 176.870 0.038 0.000 1.071 57 L CA 1.434 56.295 54.840 0.035 0.000 0.746 57 L CB -0.675 41.450 42.059 0.109 0.000 0.890 57 L HN 0.253 8.483 8.230 -0.000 0.000 0.432 58 K N 0.786 121.226 120.400 0.067 0.000 2.687 58 K HA 0.019 4.324 4.320 -0.025 0.000 0.197 58 K C 1.189 177.797 176.600 0.013 0.000 1.018 58 K CA 0.684 56.997 56.287 0.044 0.000 1.035 58 K CB -0.916 31.614 32.500 0.049 0.000 0.834 58 K HN 0.463 8.713 8.250 -0.000 0.000 0.496 59 G N 0.955 109.751 108.800 -0.008 0.000 2.200 59 G HA2 -0.360 3.585 3.960 -0.025 0.000 0.267 59 G HA3 -0.360 3.585 3.960 -0.025 0.000 0.267 59 G C 0.709 175.596 174.900 -0.021 0.000 0.993 59 G CA 0.496 45.583 45.100 -0.022 0.000 0.701 59 G HN 0.315 8.605 8.290 -0.000 0.000 0.524 60 R N -0.687 119.802 120.500 -0.017 0.000 2.391 60 R HA 0.204 4.529 4.340 -0.025 0.000 0.249 60 R C 1.203 177.499 176.300 -0.006 0.000 0.957 60 R CA 0.236 56.331 56.100 -0.007 0.000 1.093 60 R CB -0.584 29.713 30.300 -0.005 0.000 1.156 60 R HN 0.471 8.741 8.270 -0.000 0.000 0.526 61 C N 0.182 119.464 119.300 -0.030 0.000 2.534 61 C HA 0.350 4.795 4.460 -0.025 0.000 0.385 61 C C 1.233 176.262 174.990 0.065 0.000 1.264 61 C CA 0.097 59.121 59.018 0.010 0.000 2.342 61 C CB 0.751 28.447 27.740 -0.072 0.000 2.564 61 C HN 0.496 8.726 8.230 -0.000 0.000 0.603 62 S N 2.167 117.929 115.700 0.102 0.000 2.998 62 S HA 0.237 4.692 4.470 -0.025 0.000 0.256 62 S C -0.066 174.591 174.600 0.095 0.000 0.970 62 S CA -0.404 57.848 58.200 0.086 0.000 1.238 62 S CB -0.052 63.181 63.200 0.054 0.000 1.170 62 S HN 0.775 9.085 8.310 -0.000 0.000 0.663 63 R N 1.450 122.030 120.500 0.133 0.000 2.390 63 R HA 0.325 4.650 4.340 -0.025 0.000 0.291 63 R C 0.504 176.848 176.300 0.074 0.000 1.070 63 R CA -0.108 56.052 56.100 0.099 0.000 1.014 63 R CB 0.740 31.107 30.300 0.112 0.000 1.007 63 R HN 0.116 8.386 8.270 -0.000 0.000 0.466 64 E N 1.305 121.525 120.200 0.034 0.000 2.008 64 E HA -0.057 4.278 4.350 -0.025 0.000 0.191 64 E C -0.132 176.454 176.600 -0.025 0.000 0.986 64 E CA 1.298 57.706 56.400 0.013 0.000 0.807 64 E CB 0.106 29.812 29.700 0.011 0.000 0.766 64 E HN 0.366 8.726 8.360 -0.000 0.000 0.450 65 N N 0.269 118.950 118.700 -0.031 0.000 2.500 65 N HA 0.116 4.841 4.740 -0.025 0.000 0.236 65 N C -1.011 174.454 175.510 -0.075 0.000 1.022 65 N CA -0.222 52.792 53.050 -0.059 0.000 0.935 65 N CB 0.621 39.083 38.487 -0.041 0.000 1.147 65 N HN 0.113 8.493 8.380 -0.000 0.000 0.512 66 C N 1.990 121.209 119.300 -0.135 0.000 2.595 66 C HA 0.224 4.669 4.460 -0.025 0.000 0.384 66 C C 1.901 176.809 174.990 -0.136 0.000 1.289 66 C CA -0.215 58.739 59.018 -0.107 0.000 2.372 66 C CB 0.425 28.076 27.740 -0.148 0.000 2.593 66 C HN 0.771 9.001 8.230 -0.000 0.000 0.639 67 K N 0.572 120.836 120.400 -0.227 0.000 2.348 67 K HA 0.188 4.493 4.320 -0.025 0.000 0.194 67 K C -0.829 175.511 176.600 -0.434 0.000 1.052 67 K CA 0.537 56.590 56.287 -0.390 0.000 1.004 67 K CB 0.112 32.264 32.500 -0.580 0.000 0.873 67 K HN 0.733 8.983 8.250 -0.000 0.000 0.523 68 Y N 1.129 121.484 120.300 0.092 0.000 2.356 68 Y HA 0.263 4.798 4.550 -0.025 0.000 0.334 68 Y C -0.365 175.637 175.900 0.170 0.000 0.958 68 Y CA -1.737 56.433 58.100 0.118 0.000 1.196 68 Y CB 0.757 39.300 38.460 0.138 0.000 1.137 68 Y HN -0.127 8.153 8.280 -0.000 0.000 0.485 69 L N 4.804 126.164 121.223 0.228 0.000 2.781 69 L HA -0.178 4.147 4.340 -0.025 0.000 0.308 69 L C -0.190 176.881 176.870 0.335 0.000 1.240 69 L CA 1.077 56.027 54.840 0.184 0.000 0.873 69 L CB 0.088 42.212 42.059 0.108 0.000 1.144 69 L HN 0.634 8.864 8.230 -0.000 0.000 0.505 70 H N 5.773 124.871 119.070 0.048 0.000 2.685 70 H HA 0.313 4.853 4.556 -0.026 0.000 0.286 70 H C -2.001 173.324 175.328 -0.004 0.000 1.102 70 H CA -2.073 53.996 56.048 0.034 0.000 1.254 70 H CB 0.306 30.092 29.762 0.040 0.000 1.397 70 H HN 0.572 8.852 8.280 -0.000 0.000 0.473 71 P HA 0.071 4.491 4.420 -0.000 0.000 0.274 71 P C -2.364 174.911 177.300 -0.042 0.000 1.237 71 P CA -1.377 61.702 63.100 -0.035 0.000 0.793 71 P CB 0.337 31.979 31.700 -0.096 0.000 0.977 72 P HA 0.156 4.576 4.420 -0.000 0.000 0.276 72 P C -1.985 175.277 177.300 -0.063 0.000 1.261 72 P CA -1.541 61.538 63.100 -0.036 0.000 0.800 72 P CB -0.348 31.358 31.700 0.010 0.000 1.066 73 P HA -0.285 4.135 4.420 -0.000 0.000 0.214 73 P C 1.670 178.960 177.300 -0.018 0.000 1.164 73 P CA 2.130 65.236 63.100 0.009 0.000 0.942 73 P CB -0.869 30.860 31.700 0.048 0.000 0.791 74 H N 0.011 119.039 119.070 -0.070 0.000 2.353 74 H HA -0.090 4.449 4.556 -0.029 0.000 0.298 74 H C 2.038 177.305 175.328 -0.103 0.000 1.103 74 H CA 1.305 57.302 56.048 -0.085 0.000 1.293 74 H CB -1.388 28.319 29.762 -0.092 0.000 1.372 74 H HN 0.145 8.425 8.280 -0.000 0.000 0.501 75 L N 0.346 121.122 121.223 -0.745 0.000 2.201 75 L HA -0.070 4.255 4.340 -0.025 0.000 0.212 75 L C 2.814 179.512 176.870 -0.286 0.000 1.105 75 L CA 0.944 55.469 54.840 -0.526 0.000 0.775 75 L CB -0.353 41.374 42.059 -0.554 0.000 0.913 75 L HN 0.217 8.447 8.230 -0.000 0.000 0.440 76 K N -0.052 120.218 120.400 -0.216 0.000 2.097 76 K HA -0.146 4.160 4.320 -0.025 0.000 0.205 76 K C 2.162 178.680 176.600 -0.136 0.000 1.050 76 K CA 1.953 58.153 56.287 -0.145 0.000 0.938 76 K CB -0.076 32.370 32.500 -0.089 0.000 0.718 76 K HN 0.443 8.693 8.250 -0.000 0.000 0.442 77 T N -1.596 112.890 114.554 -0.113 0.000 2.942 77 T HA -0.133 4.202 4.350 -0.025 0.000 0.265 77 T C 1.877 176.500 174.700 -0.127 0.000 1.062 77 T CA 0.657 62.701 62.100 -0.095 0.000 1.139 77 T CB -0.017 68.819 68.868 -0.054 0.000 0.883 77 T HN 0.181 8.421 8.240 -0.000 0.000 0.468 78 Q N 0.397 120.109 119.800 -0.147 0.000 2.291 78 Q HA 0.035 4.360 4.340 -0.025 0.000 0.206 78 Q C 2.064 177.927 176.000 -0.228 0.000 0.976 78 Q CA 0.892 56.594 55.803 -0.168 0.000 0.875 78 Q CB -0.270 28.366 28.738 -0.171 0.000 0.927 78 Q HN 0.602 8.872 8.270 -0.000 0.000 0.450 79 L N -0.264 120.798 121.223 -0.268 0.000 2.249 79 L HA -0.046 4.280 4.340 -0.025 0.000 0.207 79 L C 1.990 178.571 176.870 -0.482 0.000 1.090 79 L CA 0.594 55.191 54.840 -0.405 0.000 0.802 79 L CB -0.097 41.729 42.059 -0.388 0.000 0.947 79 L HN 0.170 8.400 8.230 -0.000 0.000 0.453 80 E N 0.723 120.747 120.200 -0.293 0.000 2.051 80 E HA -0.220 4.115 4.350 -0.025 0.000 0.192 80 E C 2.209 178.695 176.600 -0.191 0.000 0.991 80 E CA 1.316 57.593 56.400 -0.206 0.000 0.799 80 E CB -0.145 29.498 29.700 -0.096 0.000 0.748 80 E HN 0.387 8.747 8.360 -0.000 0.000 0.449 81 I N 1.766 122.235 120.570 -0.169 0.000 2.118 81 I HA -0.376 3.779 4.170 -0.025 0.000 0.241 81 I C 1.889 177.896 176.117 -0.183 0.000 1.070 81 I CA 1.647 62.863 61.300 -0.140 0.000 1.327 81 I CB -0.503 37.425 38.000 -0.120 0.000 1.034 81 I HN 0.148 8.358 8.210 -0.000 0.000 0.405 82 N N 0.152 118.686 118.700 -0.276 0.000 2.289 82 N HA -0.110 4.616 4.740 -0.025 0.000 0.184 82 N C 1.594 176.847 175.510 -0.428 0.000 1.016 82 N CA 0.964 53.818 53.050 -0.327 0.000 0.872 82 N CB -0.245 38.010 38.487 -0.385 0.000 0.973 82 N HN 0.433 8.813 8.380 -0.000 0.000 0.433 83 G N -0.122 108.325 108.800 -0.587 0.000 3.371 83 G HA2 0.050 3.995 3.960 -0.025 0.000 0.248 83 G HA3 0.050 3.995 3.960 -0.025 0.000 0.248 83 G C 1.266 176.225 174.900 0.099 0.000 1.161 83 G CA -0.275 44.568 45.100 -0.428 0.000 0.796 83 G HN 0.100 8.390 8.290 -0.000 0.000 0.539 84 R N -0.258 120.237 120.500 -0.008 0.000 2.279 84 R HA 0.138 4.464 4.340 -0.025 0.000 0.195 84 R C 0.049 176.372 176.300 0.039 0.000 0.905 84 R CA -0.102 56.025 56.100 0.044 0.000 1.044 84 R CB 0.199 30.503 30.300 0.006 0.000 1.056 84 R HN 0.097 8.367 8.270 -0.000 0.000 0.535 85 N N 2.726 121.428 118.700 0.004 0.000 2.549 85 N HA -0.025 4.700 4.740 -0.025 0.000 0.267 85 N C -0.752 174.789 175.510 0.052 0.000 1.182 85 N CA -0.050 53.006 53.050 0.010 0.000 1.019 85 N CB -0.179 38.292 38.487 -0.026 0.000 1.380 85 N HN 0.257 8.637 8.380 -0.000 0.000 0.505 86 N N 0.000 118.740 118.700 0.066 0.000 1.763 86 N HA 0.000 4.725 4.740 -0.025 0.000 0.220 86 N CA 0.000 53.101 53.050 0.085 0.000 0.885 86 N CB 0.000 38.520 38.487 0.056 0.000 1.341 86 N HN 0.000 8.380 8.380 -0.000 0.000 0.667