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 1aho_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKDGYIVDDV NcTYFcGRNA YcNEEcTKLK GESGYcQWAS PYGNAcYcYK DATA SEQUENCE LPDHVRTKGP GRcH 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 V HA 0.000 4.080 4.120 -0.067 0.000 0.244 1 V C 0.000 176.073 176.094 -0.036 0.000 1.182 1 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 2 K N -0.670 119.698 120.400 -0.054 0.000 2.555 2 K HA 0.394 4.700 4.320 -0.023 0.000 0.279 2 K C -2.345 174.203 176.600 -0.087 0.000 0.986 2 K CA -1.003 55.252 56.287 -0.052 0.000 0.880 2 K CB 3.445 35.906 32.500 -0.065 0.000 1.474 2 K HN 0.344 8.550 8.250 -0.073 0.000 0.433 3 D N 0.238 120.581 120.400 -0.095 0.000 2.269 3 D HA 0.737 5.336 4.640 -0.292 -0.135 0.244 3 D C 0.199 176.239 176.300 -0.434 0.000 0.992 3 D CA -1.217 52.641 54.000 -0.237 0.000 0.894 3 D CB 2.384 43.151 40.800 -0.054 0.000 1.248 3 D HN -0.147 8.192 8.370 -0.052 0.000 0.468 4 G N -1.074 107.160 108.800 -0.944 0.000 2.341 4 G HA2 -0.009 3.318 3.960 -1.054 0.000 0.293 4 G HA3 -0.009 3.663 3.960 -0.480 0.000 0.293 4 G C -2.658 171.644 174.900 -0.996 0.000 1.298 4 G CA 0.497 45.032 45.100 -0.942 0.000 0.868 4 G HN 0.250 7.807 8.290 -1.221 0.000 0.540 5 Y N 0.038 120.108 120.300 -0.384 0.000 2.436 5 Y HA 0.289 4.858 4.550 -0.265 -0.178 0.343 5 Y C 0.779 176.554 175.900 -0.208 0.000 1.008 5 Y CA 0.062 58.029 58.100 -0.221 0.000 1.241 5 Y CB -0.381 38.064 38.460 -0.025 0.000 1.153 5 Y HN 0.143 8.362 8.280 -0.102 0.000 0.521 6 I N -0.284 120.220 120.570 -0.109 0.000 2.696 6 I HA 0.171 4.280 4.170 -0.102 0.000 0.284 6 I C -0.786 175.387 176.117 0.095 0.000 1.129 6 I CA 0.299 61.533 61.300 -0.110 0.000 1.410 6 I CB 0.404 38.200 38.000 -0.339 0.000 1.399 6 I HN -0.184 7.916 8.210 -0.183 0.000 0.579 7 V N -2.597 117.397 119.914 0.133 0.000 3.130 7 V HA 0.930 5.523 4.120 0.219 -0.341 0.310 7 V C -0.867 175.332 176.094 0.175 0.000 1.158 7 V CA -3.397 59.000 62.300 0.162 0.000 1.029 7 V CB 3.309 35.146 31.823 0.024 0.000 1.057 7 V HN -0.422 7.812 8.190 0.074 0.000 0.436 8 D N -0.863 119.575 120.400 0.064 0.000 2.398 8 D HA -0.090 4.577 4.640 0.045 0.000 0.264 8 D C 0.864 177.169 176.300 0.008 0.000 1.263 8 D CA -1.056 52.947 54.000 0.006 0.000 1.037 8 D CB 0.622 41.371 40.800 -0.085 0.000 1.101 8 D HN 0.031 8.410 8.370 0.016 0.000 0.551 9 D N -2.772 117.625 120.400 -0.005 0.000 2.371 9 D HA -0.077 4.566 4.640 0.005 0.000 0.221 9 D C -0.272 176.021 176.300 -0.012 0.000 0.986 9 D CA 2.295 56.293 54.000 -0.003 0.000 0.899 9 D CB 0.108 40.905 40.800 -0.004 0.000 0.902 9 D HN 0.216 8.579 8.370 -0.013 0.000 0.530 10 V N -5.814 114.087 119.914 -0.021 0.000 3.085 10 V HA 0.274 4.383 4.120 -0.019 0.000 0.345 10 V C -0.637 175.439 176.094 -0.030 0.000 1.397 10 V CA -1.661 60.625 62.300 -0.024 0.000 1.165 10 V CB -0.199 31.608 31.823 -0.026 0.000 1.153 10 V HN -0.523 7.852 8.190 -0.026 -0.201 0.495 11 N N -1.756 116.925 118.700 -0.031 0.000 2.815 11 N HA -0.468 4.244 4.740 -0.046 0.000 0.249 11 N C -1.801 173.667 175.510 -0.071 0.000 1.114 11 N CA 1.361 54.382 53.050 -0.049 0.000 0.717 11 N CB -1.792 36.665 38.487 -0.049 0.000 1.074 11 N HN -0.403 7.892 8.380 -0.022 0.071 0.555 12 c N -3.084 115.484 118.600 -0.053 0.000 2.355 12 c HA 0.352 4.881 4.570 -0.068 0.000 0.332 12 c C -0.225 173.846 174.090 -0.033 0.000 1.255 12 c CA -1.327 54.966 56.329 -0.060 0.000 1.792 12 c CB 2.064 44.535 42.510 -0.064 0.000 2.300 12 c HN -0.317 8.188 8.230 -0.048 -0.304 0.515 13 T N 1.344 115.881 114.554 -0.028 0.000 2.849 13 T HA 0.379 5.009 4.350 0.140 -0.197 0.284 13 T C -0.002 174.793 174.700 0.160 0.000 1.004 13 T CA -1.832 60.316 62.100 0.079 0.000 1.021 13 T CB 0.941 69.812 68.868 0.005 0.000 1.013 13 T HN 0.478 8.679 8.240 -0.065 0.000 0.527 14 Y N 1.478 121.804 120.300 0.044 0.000 2.425 14 Y HA 0.026 4.641 4.550 0.109 0.000 0.347 14 Y C -0.678 175.284 175.900 0.104 0.000 0.976 14 Y CA -0.636 57.520 58.100 0.093 0.000 1.190 14 Y CB -0.464 38.045 38.460 0.081 0.000 1.136 14 Y HN -0.041 8.523 8.280 0.473 0.000 0.517 15 F N 6.611 126.631 119.950 0.116 0.000 2.553 15 F HA 0.001 4.726 4.527 -0.004 -0.201 0.356 15 F C -0.143 175.691 175.800 0.057 0.000 1.142 15 F CA 0.540 58.553 58.000 0.022 0.000 1.322 15 F CB 0.841 39.799 39.000 -0.069 0.000 1.126 15 F HN 0.082 8.566 8.300 0.306 0.000 0.599 16 c N 2.286 120.078 118.600 -1.346 0.000 3.311 16 c HA 0.331 4.531 4.570 -0.615 0.000 0.325 16 c C -1.725 171.721 174.090 -1.073 0.000 1.352 16 c CA -2.133 53.702 56.329 -0.823 0.000 1.308 16 c CB 3.128 45.538 42.510 -0.166 0.000 1.619 16 c HN 0.012 7.114 8.230 -1.880 0.000 0.469 17 G N -1.470 107.070 108.800 -0.433 0.000 2.649 17 G HA2 0.072 3.889 3.960 -0.238 0.000 0.199 17 G HA3 0.072 4.039 3.960 0.012 0.000 0.199 17 G C -1.319 173.759 174.900 0.297 0.000 1.085 17 G CA -0.092 44.970 45.100 -0.063 0.000 0.804 17 G HN 0.426 8.555 8.290 -0.268 0.000 0.671 18 R N -0.762 119.854 120.500 0.193 0.000 2.670 18 R HA 0.294 4.801 4.340 0.277 0.000 0.289 18 R C -0.444 176.006 176.300 0.250 0.000 0.965 18 R CA -1.410 54.836 56.100 0.243 0.000 0.899 18 R CB 3.102 33.515 30.300 0.189 0.000 1.173 18 R HN -0.457 7.874 8.270 0.101 0.000 0.456 19 N N 3.889 122.731 118.700 0.237 0.000 2.166 19 N HA -0.291 4.685 4.740 0.249 -0.086 0.186 19 N C 1.525 177.140 175.510 0.175 0.000 1.019 19 N CA 3.224 56.410 53.050 0.227 0.000 0.856 19 N CB -0.580 38.042 38.487 0.225 0.000 0.993 19 N HN 0.630 9.147 8.380 0.228 0.000 0.426 20 A N -1.203 121.712 122.820 0.158 0.000 1.933 20 A HA -0.239 4.140 4.320 0.099 0.000 0.218 20 A C 1.561 179.218 177.584 0.122 0.000 1.175 20 A CA 2.949 55.060 52.037 0.123 0.000 0.628 20 A CB -0.783 18.283 19.000 0.111 0.000 0.814 20 A HN 0.285 8.531 8.150 0.160 0.000 0.444 21 Y N -0.435 119.899 120.300 0.056 0.000 2.128 21 Y HA -0.329 4.248 4.550 0.045 0.000 0.284 21 Y C 1.794 177.708 175.900 0.024 0.000 1.154 21 Y CA 3.319 61.445 58.100 0.043 0.000 1.149 21 Y CB -0.479 38.007 38.460 0.044 0.000 0.976 21 Y HN -0.732 7.700 8.280 0.290 0.021 0.505 22 c N -1.629 116.912 118.600 -0.098 0.000 2.440 22 c HA -0.285 4.028 4.570 -0.427 0.000 0.278 22 c C 2.171 176.152 174.090 -0.181 0.000 1.295 22 c CA 3.113 59.308 56.329 -0.224 0.000 1.738 22 c CB -2.366 40.099 42.510 -0.076 0.000 1.987 22 c HN -0.424 7.882 8.230 0.127 0.000 0.492 23 N N 0.565 119.233 118.700 -0.054 0.000 2.104 23 N HA -0.374 4.361 4.740 -0.009 0.000 0.190 23 N C 1.566 177.029 175.510 -0.080 0.000 1.024 23 N CA 3.964 57.000 53.050 -0.025 0.000 0.853 23 N CB -0.088 38.421 38.487 0.037 0.000 1.008 23 N HN 0.121 8.425 8.380 0.001 0.076 0.424 24 E N 0.456 120.592 120.200 -0.106 0.000 2.051 24 E HA -0.347 3.963 4.350 -0.067 0.000 0.192 24 E C 2.388 178.882 176.600 -0.176 0.000 0.991 24 E CA 3.006 59.339 56.400 -0.112 0.000 0.799 24 E CB -0.076 29.573 29.700 -0.084 0.000 0.748 24 E HN -0.484 7.813 8.360 -0.099 0.004 0.449 25 E N -1.164 118.844 120.200 -0.320 0.000 2.110 25 E HA -0.273 3.936 4.350 -0.234 0.000 0.193 25 E C 2.453 178.882 176.600 -0.284 0.000 0.988 25 E CA 2.457 58.656 56.400 -0.335 0.000 0.804 25 E CB -0.351 29.029 29.700 -0.534 0.000 0.745 25 E HN -0.402 7.705 8.360 -0.422 0.000 0.458 26 c N -2.023 116.418 118.600 -0.266 0.000 2.440 26 c HA -0.109 4.306 4.570 -0.258 0.000 0.278 26 c C 2.326 176.337 174.090 -0.131 0.000 1.295 26 c CA 3.124 59.326 56.329 -0.213 0.000 1.738 26 c CB -1.502 40.906 42.510 -0.169 0.000 1.987 26 c HN 0.229 8.284 8.230 -0.267 0.014 0.492 27 T N -0.359 114.137 114.554 -0.096 0.000 2.951 27 T HA -0.153 4.332 4.350 -0.050 -0.165 0.268 27 T C 2.518 177.188 174.700 -0.050 0.000 1.073 27 T CA 3.035 65.101 62.100 -0.057 0.000 1.134 27 T CB -0.765 68.082 68.868 -0.034 0.000 0.884 27 T HN -0.128 8.049 8.240 -0.105 0.000 0.479 28 K N 2.530 122.893 120.400 -0.062 0.000 2.103 28 K HA -0.231 4.076 4.320 -0.022 0.000 0.207 28 K C 1.278 177.862 176.600 -0.027 0.000 1.048 28 K CA 2.675 58.940 56.287 -0.036 0.000 0.930 28 K CB -0.281 32.199 32.500 -0.033 0.000 0.716 28 K HN -0.406 7.767 8.250 -0.087 0.024 0.444 29 L N -4.570 116.622 121.223 -0.053 0.000 2.612 29 L HA 0.056 4.394 4.340 -0.004 0.000 0.230 29 L C -0.766 176.080 176.870 -0.039 0.000 1.140 29 L CA -0.168 54.648 54.840 -0.041 0.000 0.896 29 L CB -0.486 41.522 42.059 -0.084 0.000 1.065 29 L HN -0.816 7.338 8.230 -0.084 0.026 0.447 30 K N -7.844 112.536 120.400 -0.035 0.000 3.391 30 K HA -0.230 4.139 4.320 -0.019 -0.061 0.307 30 K C 0.365 176.935 176.600 -0.049 0.000 1.304 30 K CA 0.271 56.542 56.287 -0.028 0.000 0.904 30 K CB -3.782 28.718 32.500 -0.000 0.000 1.293 30 K HN -0.352 7.667 8.250 -0.035 0.210 0.470 31 G N -1.798 106.961 108.800 -0.067 0.000 2.616 31 G HA2 0.145 4.284 3.960 -0.060 0.000 0.268 31 G HA3 0.145 4.058 3.960 -0.080 0.000 0.268 31 G C -0.461 174.426 174.900 -0.022 0.000 1.213 31 G CA -0.865 44.199 45.100 -0.059 0.000 0.926 31 G HN -0.437 7.767 8.290 -0.074 0.041 0.523 32 E N 0.224 120.431 120.200 0.011 0.000 2.046 32 E HA -0.152 4.206 4.350 0.013 0.000 0.190 32 E C -0.179 176.448 176.600 0.045 0.000 0.982 32 E CA 2.087 58.505 56.400 0.030 0.000 0.800 32 E CB 0.703 30.433 29.700 0.050 0.000 0.756 32 E HN -0.216 8.156 8.360 0.021 0.000 0.449 33 S N -6.585 109.172 115.700 0.093 0.000 2.643 33 S HA 0.394 5.033 4.470 0.073 -0.125 0.266 33 S C -2.028 172.684 174.600 0.187 0.000 1.130 33 S CA -0.257 58.018 58.200 0.125 0.000 0.817 33 S CB 3.129 66.416 63.200 0.144 0.000 1.107 33 S HN -0.803 7.582 8.310 0.124 0.000 0.471 34 G N -0.767 108.151 108.800 0.196 0.000 2.488 34 G HA2 0.737 4.917 3.960 0.319 0.000 0.301 34 G HA3 0.737 4.739 3.960 0.029 -0.024 0.301 34 G C -3.063 171.999 174.900 0.270 0.000 1.339 34 G CA 0.953 46.170 45.100 0.195 0.000 0.803 34 G HN -0.230 8.410 8.290 0.180 -0.242 0.482 35 Y N -6.329 114.019 120.300 0.081 0.000 2.670 35 Y HA 0.407 5.015 4.550 0.097 0.000 0.334 35 Y C -2.634 173.332 175.900 0.109 0.000 1.185 35 Y CA -2.477 55.686 58.100 0.105 0.000 1.053 35 Y CB 1.918 40.458 38.460 0.133 0.000 1.298 35 Y HN 0.042 8.274 8.280 -0.079 0.000 0.459 36 c N 2.121 120.788 118.600 0.112 0.000 2.281 36 c HA 0.287 4.807 4.570 -0.083 0.000 0.336 36 c C -0.491 173.688 174.090 0.149 0.000 1.217 36 c CA -0.896 55.461 56.329 0.047 0.000 1.730 36 c CB -1.008 41.596 42.510 0.158 0.000 2.338 36 c HN 0.328 9.071 8.230 0.329 -0.316 0.521 37 Q N 9.126 128.890 119.800 -0.061 0.000 2.344 37 Q HA 0.100 4.670 4.340 0.384 0.000 0.253 37 Q C -1.262 174.854 176.000 0.194 0.000 1.050 37 Q CA -1.639 54.266 55.803 0.171 0.000 0.912 37 Q CB 0.402 29.235 28.738 0.158 0.000 1.258 37 Q HN 0.375 8.554 8.270 -0.151 0.000 0.443 38 W N 6.606 127.967 121.300 0.101 0.000 2.190 38 W HA -0.199 4.665 4.660 0.045 -0.178 0.330 38 W C 0.344 176.903 176.519 0.067 0.000 1.299 38 W CA 1.364 58.748 57.345 0.066 0.000 1.215 38 W CB 0.343 29.840 29.460 0.062 0.000 1.147 38 W HN -0.076 8.468 8.180 0.606 0.000 0.563 39 A N 1.904 124.840 122.820 0.193 0.000 2.791 39 A HA -0.306 4.066 4.320 0.087 0.000 0.292 39 A C -0.990 176.630 177.584 0.060 0.000 1.487 39 A CA 0.545 52.659 52.037 0.128 0.000 0.760 39 A CB -1.910 17.187 19.000 0.162 0.000 1.031 39 A HN 0.193 8.662 8.150 0.119 -0.247 0.503 40 S N -0.162 115.552 115.700 0.024 0.000 2.617 40 S HA 0.122 4.572 4.470 -0.034 0.000 0.259 40 S C 0.351 174.797 174.600 -0.258 0.000 1.301 40 S CA -0.900 57.251 58.200 -0.082 0.000 0.984 40 S CB -0.114 63.032 63.200 -0.090 0.000 0.954 40 S HN -0.643 7.684 8.310 0.029 0.000 0.572 41 P HA -0.096 4.112 4.420 -0.353 0.000 0.228 41 P C -0.869 176.058 177.300 -0.622 0.000 1.151 41 P CA 1.356 64.084 63.100 -0.620 0.000 0.770 41 P CB -0.006 31.217 31.700 -0.794 0.000 0.786 42 Y N -5.600 114.623 120.300 -0.128 0.000 2.555 42 Y HA 0.141 4.652 4.550 -0.065 0.000 0.259 42 Y C 0.020 175.920 175.900 0.000 0.000 1.179 42 Y CA -1.625 56.425 58.100 -0.083 0.000 1.230 42 Y CB -0.135 38.238 38.460 -0.145 0.000 1.146 42 Y HN -0.579 7.198 8.280 -0.729 0.065 0.526 43 G N -0.546 108.279 108.800 0.043 0.000 2.681 43 G HA2 -0.438 3.552 3.960 0.051 0.000 0.220 43 G HA3 -0.438 3.618 3.960 0.160 0.000 0.220 43 G C -1.789 173.126 174.900 0.025 0.000 1.353 43 G CA -0.681 44.467 45.100 0.080 0.000 0.872 43 G HN -0.422 7.662 8.290 -0.057 0.172 0.557 44 N N 1.197 119.861 118.700 -0.061 0.000 2.483 44 N HA 0.054 4.855 4.740 -0.250 -0.211 0.264 44 N C -0.637 174.771 175.510 -0.169 0.000 1.197 44 N CA 0.404 53.275 53.050 -0.299 0.000 0.927 44 N CB -0.125 37.870 38.487 -0.821 0.000 1.065 44 N HN 0.042 8.419 8.380 -0.005 0.000 0.461 45 A N 2.383 125.161 122.820 -0.070 0.000 2.547 45 A HA 0.709 5.290 4.320 0.049 -0.231 0.297 45 A C -1.395 176.245 177.584 0.093 0.000 1.056 45 A CA -1.296 50.785 52.037 0.074 0.000 0.688 45 A CB 3.335 22.445 19.000 0.184 0.000 1.282 45 A HN 0.278 8.397 8.150 -0.053 0.000 0.400 46 c N 2.221 120.860 118.600 0.065 0.000 2.637 46 c HA 0.387 5.052 4.570 -0.138 -0.178 0.418 46 c C -0.545 173.486 174.090 -0.098 0.000 1.319 46 c CA 0.792 57.076 56.329 -0.074 0.000 1.949 46 c CB -1.266 41.144 42.510 -0.166 0.000 2.639 46 c HN 0.169 8.466 8.230 0.111 0.000 0.594 47 Y N 5.905 125.906 120.300 -0.497 0.000 2.376 47 Y HA 0.288 4.598 4.550 -0.625 -0.135 0.340 47 Y C -1.979 173.573 175.900 -0.579 0.000 0.965 47 Y CA -1.007 56.680 58.100 -0.688 0.000 1.078 47 Y CB 3.333 41.194 38.460 -0.998 0.000 1.193 47 Y HN 0.422 8.459 8.280 -0.405 0.000 0.452 48 c N 5.861 123.991 118.600 -0.783 0.000 2.529 48 c HA 0.650 5.172 4.570 -0.296 -0.130 0.329 48 c C -1.383 172.355 174.090 -0.588 0.000 1.194 48 c CA -2.033 53.998 56.329 -0.497 0.000 1.779 48 c CB 2.852 45.141 42.510 -0.367 0.000 2.322 48 c HN 0.692 8.282 8.230 -1.066 0.000 0.500 49 Y N -0.494 119.759 120.300 -0.078 0.000 2.387 49 Y HA 0.142 4.828 4.550 -0.040 -0.160 0.336 49 Y C 0.234 176.093 175.900 -0.069 0.000 1.067 49 Y CA -1.306 56.774 58.100 -0.033 0.000 1.114 49 Y CB 1.980 40.469 38.460 0.049 0.000 1.208 49 Y HN 0.509 8.820 8.280 0.051 0.000 0.458 50 K N -2.862 117.594 120.400 0.093 0.000 3.150 50 K HA -0.436 3.891 4.320 0.011 0.000 0.267 50 K C -0.788 175.788 176.600 -0.041 0.000 1.028 50 K CA 0.979 57.281 56.287 0.023 0.000 0.753 50 K CB -2.921 29.604 32.500 0.042 0.000 1.288 50 K HN 0.534 9.198 8.250 0.117 -0.344 0.473 51 L N -0.539 120.626 121.223 -0.096 0.000 2.452 51 L HA 0.115 4.372 4.340 -0.137 0.000 0.267 51 L C -1.998 174.772 176.870 -0.166 0.000 1.188 51 L CA -1.574 53.179 54.840 -0.144 0.000 0.821 51 L CB -0.329 41.618 42.059 -0.186 0.000 1.102 51 L HN -0.042 8.124 8.230 -0.107 0.000 0.470 52 P HA -0.014 4.283 4.420 -0.205 0.000 0.268 52 P C -0.412 176.683 177.300 -0.342 0.000 1.208 52 P CA 0.002 62.904 63.100 -0.330 0.000 0.777 52 P CB 0.624 31.933 31.700 -0.650 0.000 0.875 53 D N -0.813 119.459 120.400 -0.213 0.000 2.263 53 D HA -0.245 4.334 4.640 -0.101 0.000 0.208 53 D C 0.431 176.682 176.300 -0.081 0.000 0.971 53 D CA 2.263 56.196 54.000 -0.113 0.000 0.867 53 D CB -0.301 40.477 40.800 -0.036 0.000 0.929 53 D HN 0.377 8.654 8.370 -0.156 0.000 0.492 54 H N -4.699 114.360 119.070 -0.018 0.000 2.547 54 H HA -0.021 4.527 4.556 -0.013 0.000 0.272 54 H C 0.241 175.558 175.328 -0.019 0.000 0.989 54 H CA 0.021 56.060 56.048 -0.016 0.000 1.214 54 H CB -0.080 29.675 29.762 -0.012 0.000 1.389 54 H HN -0.474 7.537 8.280 -0.378 0.043 0.577 55 V N 1.757 121.592 119.914 -0.131 0.000 2.614 55 V HA -0.149 4.011 4.120 0.068 0.000 0.291 55 V C -0.490 175.586 176.094 -0.030 0.000 1.049 55 V CA 0.315 62.590 62.300 -0.043 0.000 1.038 55 V CB 0.637 32.374 31.823 -0.143 0.000 0.980 55 V HN -0.625 7.303 8.190 -0.362 0.044 0.481 56 R N 6.011 126.512 120.500 0.002 0.000 2.389 56 R HA -0.026 4.309 4.340 -0.008 0.000 0.295 56 R C -0.536 175.747 176.300 -0.028 0.000 1.075 56 R CA 0.387 56.483 56.100 -0.006 0.000 1.005 56 R CB 0.564 30.871 30.300 0.011 0.000 0.987 56 R HN 0.179 8.464 8.270 0.025 0.000 0.452 57 T N -0.069 114.463 114.554 -0.038 0.000 2.940 57 T HA 0.417 4.851 4.350 -0.047 -0.112 0.288 57 T C -0.819 173.865 174.700 -0.026 0.000 1.045 57 T CA -2.155 59.918 62.100 -0.045 0.000 1.018 57 T CB 2.649 71.470 68.868 -0.079 0.000 1.151 57 T HN -0.064 8.158 8.240 -0.030 0.000 0.529 58 K N 3.164 123.550 120.400 -0.022 0.000 2.484 58 K HA -0.177 4.224 4.320 -0.109 -0.147 0.280 58 K C 0.303 176.880 176.600 -0.037 0.000 1.013 58 K CA 0.417 56.656 56.287 -0.081 0.000 1.029 58 K CB 0.283 32.659 32.500 -0.206 0.000 0.902 58 K HN -0.089 8.162 8.250 0.002 0.000 0.481 59 G N 5.362 114.132 108.800 -0.050 0.000 3.013 59 G HA2 0.400 4.366 3.960 0.011 0.000 0.278 59 G HA3 0.400 4.353 3.960 -0.011 0.000 0.278 59 G C -2.813 172.077 174.900 -0.015 0.000 1.353 59 G CA -1.756 43.336 45.100 -0.013 0.000 1.043 59 G HN -0.094 8.440 8.290 -0.077 -0.290 0.523 60 P HA -0.019 4.421 4.420 0.033 0.000 0.269 60 P C -0.795 176.507 177.300 0.004 0.000 1.209 60 P CA -0.340 62.771 63.100 0.019 0.000 0.776 60 P CB 0.659 32.373 31.700 0.024 0.000 0.876 61 G N -0.392 108.415 108.800 0.012 0.000 2.841 61 G HA2 -0.199 3.768 3.960 0.012 0.000 0.684 61 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.684 61 G C -2.316 172.586 174.900 0.004 0.000 1.273 61 G CA -0.773 44.330 45.100 0.005 0.000 0.811 61 G HN -0.123 8.183 8.290 0.027 0.000 0.631 62 R N -0.152 120.358 120.500 0.017 0.000 2.308 62 R HA 0.147 4.511 4.340 0.040 0.000 0.305 62 R C -0.810 175.504 176.300 0.022 0.000 1.053 62 R CA -0.102 56.016 56.100 0.030 0.000 0.957 62 R CB 0.835 31.156 30.300 0.035 0.000 1.022 62 R HN -0.015 8.266 8.270 0.017 0.000 0.461 63 c N 5.902 124.519 118.600 0.028 0.000 2.626 63 c HA 0.227 4.819 4.570 0.036 0.000 0.310 63 c C -1.685 172.484 174.090 0.131 0.000 1.191 63 c CA -0.506 55.848 56.329 0.042 0.000 1.517 63 c CB 1.449 43.954 42.510 -0.009 0.000 2.102 63 c HN 0.360 8.615 8.230 0.041 0.000 0.479 64 H N 0.000 119.062 119.070 -0.013 0.000 2.539 64 H HA 0.000 4.560 4.556 0.007 0.000 0.296 64 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 64 H CB 0.000 29.766 29.762 0.006 0.000 1.292 64 H HN 0.000 8.354 8.280 0.123 0.000 0.496