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 2cot_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSE WQQRERRRYK CDECGKSFSH SSDLSKHRRT HTGEKPYKCD DATA SEQUENCE ECGKAFIQRS HLIGHHRVHT GSGPSSG 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 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.001 0.000 0.000 2 S N -0.556 115.145 115.700 0.001 0.000 2.549 2 S HA 0.442 4.913 4.470 0.001 0.000 0.280 2 S C -1.144 173.456 174.600 0.001 0.000 1.109 2 S CA -0.056 58.145 58.200 0.001 0.000 0.905 2 S CB 1.731 64.933 63.200 0.002 0.000 1.081 2 S HN -0.042 8.269 8.310 0.001 0.000 0.477 3 S N 0.705 116.406 115.700 0.001 0.000 2.636 3 S HA 0.297 4.768 4.470 0.001 0.000 0.268 3 S C -1.441 173.159 174.600 0.000 0.000 1.159 3 S CA 0.085 58.286 58.200 0.001 0.000 0.815 3 S CB 1.062 64.263 63.200 0.001 0.000 1.130 3 S HN 0.196 8.506 8.310 0.001 0.000 0.471 4 G N 0.681 109.481 108.800 0.000 0.000 2.301 4 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.290 4 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.290 4 G C -1.806 173.094 174.900 -0.001 0.000 1.669 4 G CA -0.532 44.568 45.100 -0.001 0.000 0.945 4 G HN -0.069 8.221 8.290 0.000 0.000 0.710 5 S N 1.669 117.368 115.700 -0.002 0.000 2.596 5 S HA 0.113 4.582 4.470 -0.002 0.000 0.298 5 S C -0.234 174.365 174.600 -0.002 0.000 1.255 5 S CA 0.212 58.410 58.200 -0.003 0.000 1.083 5 S CB 0.678 63.875 63.200 -0.005 0.000 0.837 5 S HN 0.043 8.352 8.310 -0.003 0.000 0.499 6 S N 3.901 119.600 115.700 -0.001 0.000 3.186 6 S HA 0.090 4.559 4.470 -0.001 0.000 0.253 6 S C 0.265 174.866 174.600 0.001 0.000 1.071 6 S CA 0.094 58.294 58.200 0.000 0.000 0.796 6 S CB 0.456 63.658 63.200 0.004 0.000 0.818 6 S HN 0.328 8.638 8.310 -0.000 0.000 0.498 7 G N 2.934 111.736 108.800 0.003 0.000 2.574 7 G HA2 -0.439 3.524 3.960 0.006 0.000 0.295 7 G HA3 -0.439 3.521 3.960 0.000 0.000 0.295 7 G C -0.851 174.052 174.900 0.005 0.000 1.300 7 G CA -0.303 44.799 45.100 0.004 0.000 0.944 7 G HN -0.215 8.077 8.290 0.003 0.000 0.551 8 R N -0.589 119.913 120.500 0.003 0.000 3.387 8 R HA -0.366 3.975 4.340 0.001 0.000 0.254 8 R C -0.438 175.870 176.300 0.014 0.000 1.006 8 R CA 0.659 56.761 56.100 0.003 0.000 0.677 8 R CB -0.252 30.044 30.300 -0.006 0.000 1.063 8 R HN 0.160 8.431 8.270 0.001 0.000 0.453 9 S N -2.583 113.132 115.700 0.024 0.000 2.699 9 S HA 0.058 4.554 4.470 0.044 0.000 0.251 9 S C -0.611 174.029 174.600 0.067 0.000 1.179 9 S CA -0.280 57.946 58.200 0.042 0.000 1.200 9 S CB -0.577 62.645 63.200 0.037 0.000 0.848 9 S HN -0.046 8.266 8.310 0.021 0.011 0.472 10 E N 0.892 121.130 120.200 0.063 0.000 2.250 10 E HA 0.029 4.446 4.350 0.113 0.000 0.269 10 E C -0.671 176.016 176.600 0.144 0.000 1.018 10 E CA -0.438 56.019 56.400 0.094 0.000 0.873 10 E CB 0.843 30.576 29.700 0.054 0.000 1.134 10 E HN -0.947 7.335 8.360 0.038 0.101 0.403 11 W N 1.539 122.833 121.300 -0.010 0.000 2.699 11 W HA 0.139 4.793 4.660 -0.010 0.000 0.267 11 W C -0.840 175.672 176.519 -0.011 0.000 1.182 11 W CA 1.058 58.397 57.345 -0.010 0.000 1.453 11 W CB 1.325 30.780 29.460 -0.008 0.000 1.054 11 W HN 0.170 8.521 8.180 0.285 0.000 0.595 12 Q N -1.111 118.814 119.800 0.208 0.000 2.274 12 Q HA 0.216 4.524 4.340 -0.052 0.000 0.268 12 Q C -1.706 174.324 176.000 0.050 0.000 1.015 12 Q CA -0.109 55.745 55.803 0.085 0.000 0.775 12 Q CB 1.517 30.379 28.738 0.207 0.000 1.256 12 Q HN -0.257 8.174 8.270 0.268 0.000 0.442 13 Q N 4.666 124.463 119.800 -0.006 0.000 2.314 13 Q HA 0.145 4.488 4.340 0.005 0.000 0.259 13 Q C -0.743 175.248 176.000 -0.015 0.000 0.951 13 Q CA -0.268 55.529 55.803 -0.011 0.000 0.909 13 Q CB 1.027 29.745 28.738 -0.033 0.000 1.236 13 Q HN 0.367 8.612 8.270 -0.041 0.000 0.444 14 R N 5.723 126.219 120.500 -0.006 0.000 2.651 14 R HA 0.208 4.538 4.340 -0.018 0.000 0.282 14 R C -0.595 175.696 176.300 -0.015 0.000 1.565 14 R CA -0.592 55.503 56.100 -0.009 0.000 1.661 14 R CB 0.020 30.323 30.300 0.005 0.000 1.189 14 R HN 0.447 8.718 8.270 0.001 0.000 0.621 15 E N 2.427 122.610 120.200 -0.029 0.000 2.349 15 E HA 0.023 4.359 4.350 -0.023 0.000 0.265 15 E C -0.367 176.216 176.600 -0.028 0.000 1.064 15 E CA -0.738 55.642 56.400 -0.032 0.000 0.886 15 E CB 0.897 30.565 29.700 -0.054 0.000 1.036 15 E HN -0.048 8.290 8.360 -0.037 0.000 0.413 16 R N 0.714 121.206 120.500 -0.014 0.000 2.862 16 R HA -0.259 4.078 4.340 -0.004 0.000 0.267 16 R C 0.379 176.667 176.300 -0.019 0.000 0.995 16 R CA 0.042 56.139 56.100 -0.004 0.000 1.140 16 R CB 0.303 30.614 30.300 0.019 0.000 1.031 16 R HN 0.185 8.449 8.270 -0.009 0.000 0.459 17 R N 0.484 120.975 120.500 -0.015 0.000 2.619 17 R HA -0.188 4.114 4.340 -0.063 0.000 0.268 17 R C 1.842 178.100 176.300 -0.071 0.000 0.990 17 R CA 0.604 56.680 56.100 -0.040 0.000 1.092 17 R CB 0.076 30.371 30.300 -0.008 0.000 0.935 17 R HN 0.199 8.468 8.270 -0.001 0.000 0.415 18 R N 0.165 120.543 120.500 -0.203 0.000 2.096 18 R HA -0.269 3.926 4.340 -0.242 0.000 0.240 18 R C 0.214 176.338 176.300 -0.294 0.000 1.139 18 R CA 2.524 58.383 56.100 -0.401 0.000 0.952 18 R CB 0.122 29.939 30.300 -0.804 0.000 0.854 18 R HN 0.381 8.526 8.270 -0.208 0.000 0.436 19 Y N -4.534 115.813 120.300 0.077 0.000 2.646 19 Y HA 0.152 4.761 4.550 0.097 0.000 0.334 19 Y C -2.200 173.808 175.900 0.179 0.000 1.004 19 Y CA -2.532 55.638 58.100 0.116 0.000 1.301 19 Y CB -1.322 37.210 38.460 0.120 0.000 1.093 19 Y HN -0.228 7.941 8.280 -0.179 0.004 0.530 20 K N 2.820 123.392 120.400 0.285 0.000 2.502 20 K HA 0.641 5.300 4.320 0.309 -0.154 0.257 20 K C -1.976 174.760 176.600 0.226 0.000 0.938 20 K CA -1.730 54.701 56.287 0.239 0.000 0.819 20 K CB 3.792 36.370 32.500 0.130 0.000 1.333 20 K HN -0.190 8.214 8.250 0.257 0.000 0.434 21 C N 5.149 124.597 119.300 0.247 0.000 2.401 21 C HA 0.293 4.889 4.460 0.225 0.000 0.365 21 C C -0.131 174.947 174.990 0.146 0.000 1.250 21 C CA -0.602 58.564 59.018 0.247 0.000 2.131 21 C CB 2.082 30.093 27.740 0.453 0.000 2.445 21 C HN 0.832 9.109 8.230 0.256 0.107 0.550 22 D N 3.729 124.187 120.400 0.096 0.000 2.327 22 D HA -0.046 4.626 4.640 0.052 0.000 0.205 22 D C 0.555 176.848 176.300 -0.012 0.000 0.989 22 D CA 2.209 56.237 54.000 0.047 0.000 0.873 22 D CB 0.259 41.088 40.800 0.049 0.000 0.955 22 D HN 0.408 8.841 8.370 0.104 0.000 0.515 23 E N -0.319 119.831 120.200 -0.083 0.000 2.017 23 E HA -0.203 4.047 4.350 -0.167 0.000 0.193 23 E C 1.295 177.772 176.600 -0.205 0.000 0.997 23 E CA 1.731 57.980 56.400 -0.250 0.000 0.804 23 E CB -0.157 29.144 29.700 -0.666 0.000 0.757 23 E HN 0.181 8.513 8.360 -0.046 0.000 0.448 24 C N -4.874 114.339 119.300 -0.145 0.000 2.520 24 C HA 0.314 4.775 4.460 0.003 0.000 0.291 24 C C 0.524 175.548 174.990 0.056 0.000 1.364 24 C CA -0.028 59.006 59.018 0.027 0.000 1.781 24 C CB 2.016 29.892 27.740 0.228 0.000 2.171 24 C HN -0.149 8.009 8.230 -0.120 0.000 0.516 25 G N 1.171 110.021 108.800 0.084 0.000 2.337 25 G HA2 -0.267 3.899 3.960 0.058 0.000 0.134 25 G HA3 -0.267 3.715 3.960 0.035 0.000 0.134 25 G C -1.020 173.900 174.900 0.033 0.000 1.052 25 G CA -0.342 44.791 45.100 0.055 0.000 0.737 25 G HN 0.135 8.506 8.290 0.135 0.000 0.485 26 K N -0.620 119.807 120.400 0.044 0.000 2.238 26 K HA 0.364 4.613 4.320 -0.119 0.000 0.239 26 K C -1.828 174.717 176.600 -0.091 0.000 0.987 26 K CA -1.615 54.615 56.287 -0.094 0.000 0.857 26 K CB 2.577 34.957 32.500 -0.201 0.000 1.154 26 K HN -0.477 7.846 8.250 0.122 0.000 0.439 27 S N 0.121 115.631 115.700 -0.316 0.000 2.634 27 S HA 0.990 5.692 4.470 0.142 -0.148 0.296 27 S C -0.943 173.345 174.600 -0.520 0.000 1.104 27 S CA -1.450 56.657 58.200 -0.155 0.000 0.920 27 S CB 2.916 66.074 63.200 -0.071 0.000 1.111 27 S HN 0.076 8.126 8.310 -0.433 0.000 0.493 28 F N -0.773 119.221 119.950 0.074 0.000 2.645 28 F HA 0.253 4.816 4.527 0.060 0.000 0.310 28 F C -0.461 175.462 175.800 0.204 0.000 1.102 28 F CA -0.751 57.310 58.000 0.101 0.000 0.952 28 F CB 3.254 42.299 39.000 0.075 0.000 1.326 28 F HN 0.233 8.763 8.300 0.384 0.000 0.456 29 S N -0.922 114.991 115.700 0.356 0.000 2.395 29 S HA -0.166 4.467 4.470 0.272 0.000 0.225 29 S C -0.415 174.464 174.600 0.466 0.000 1.027 29 S CA 1.898 60.292 58.200 0.325 0.000 0.965 29 S CB 0.454 63.780 63.200 0.211 0.000 0.812 29 S HN 0.007 8.505 8.310 0.314 0.000 0.482 30 H N 0.298 119.510 119.070 0.236 0.000 2.472 30 H HA 0.186 4.785 4.556 0.071 0.000 0.338 30 H C 0.318 175.435 175.328 -0.351 0.000 1.133 30 H CA -0.737 55.318 56.048 0.012 0.000 1.216 30 H CB 2.744 32.502 29.762 -0.007 0.000 1.497 30 H HN -0.479 8.041 8.280 0.399 0.000 0.500 31 S N 5.411 120.405 115.700 -1.176 0.000 2.406 31 S HA -0.224 3.522 4.470 -1.207 0.000 0.228 31 S C 2.030 176.342 174.600 -0.481 0.000 1.020 31 S CA 2.456 59.958 58.200 -1.163 0.000 0.965 31 S CB 0.031 62.481 63.200 -1.251 0.000 0.798 31 S HN 0.609 8.066 8.310 -1.423 0.000 0.488 32 S N 2.617 118.170 115.700 -0.245 0.000 2.370 32 S HA -0.322 4.083 4.470 -0.108 0.000 0.226 32 S C 1.773 176.329 174.600 -0.074 0.000 1.033 32 S CA 3.636 61.818 58.200 -0.030 0.000 1.011 32 S CB -0.365 62.963 63.200 0.213 0.000 0.852 32 S HN -0.607 7.482 8.310 -0.367 0.000 0.457 33 D N 0.974 121.345 120.400 -0.048 0.000 2.097 33 D HA -0.215 4.366 4.640 -0.098 0.000 0.197 33 D C 2.252 178.305 176.300 -0.411 0.000 0.984 33 D CA 3.341 57.255 54.000 -0.142 0.000 0.826 33 D CB 0.109 40.899 40.800 -0.017 0.000 0.973 33 D HN -0.416 7.992 8.370 0.075 0.007 0.460 34 L N -0.318 120.560 121.223 -0.574 0.000 2.042 34 L HA -0.317 3.103 4.340 -1.534 0.000 0.210 34 L C 1.290 177.957 176.870 -0.338 0.000 1.076 34 L CA 3.097 57.481 54.840 -0.761 0.000 0.749 34 L CB -0.320 41.494 42.059 -0.407 0.000 0.893 34 L HN -0.754 7.238 8.230 -0.397 0.000 0.432 35 S N -1.279 114.265 115.700 -0.260 0.000 2.370 35 S HA -0.372 3.986 4.470 -0.187 0.000 0.226 35 S C 2.042 176.547 174.600 -0.158 0.000 1.033 35 S CA 3.611 61.692 58.200 -0.198 0.000 1.011 35 S CB -0.146 62.931 63.200 -0.205 0.000 0.852 35 S HN -0.001 8.133 8.310 -0.282 0.007 0.457 36 K N -1.685 118.623 120.400 -0.153 0.000 2.288 36 K HA -0.256 3.999 4.320 -0.108 0.000 0.201 36 K C 1.969 178.502 176.600 -0.111 0.000 1.048 36 K CA 2.522 58.739 56.287 -0.117 0.000 0.956 36 K CB -0.085 32.359 32.500 -0.092 0.000 0.746 36 K HN -0.781 7.360 8.250 -0.173 0.005 0.461 37 H N 1.075 120.002 119.070 -0.239 0.000 2.307 37 H HA -0.169 4.300 4.556 -0.145 0.000 0.303 37 H C 2.075 177.336 175.328 -0.112 0.000 1.073 37 H CA 3.140 59.071 56.048 -0.194 0.000 1.338 37 H CB 0.071 29.637 29.762 -0.327 0.000 1.389 37 H HN -0.787 7.244 8.280 -0.147 0.161 0.503 38 R N -1.170 119.180 120.500 -0.249 0.000 2.204 38 R HA -0.373 3.918 4.340 -0.082 0.000 0.253 38 R C 2.486 178.672 176.300 -0.190 0.000 1.172 38 R CA 3.526 59.533 56.100 -0.155 0.000 0.994 38 R CB -1.028 29.258 30.300 -0.023 0.000 0.874 38 R HN -0.103 8.146 8.270 -0.035 0.000 0.462 39 R N -2.440 117.937 120.500 -0.204 0.000 2.091 39 R HA -0.267 4.167 4.340 -0.115 -0.162 0.238 39 R C 1.524 177.690 176.300 -0.222 0.000 1.136 39 R CA 2.561 58.562 56.100 -0.164 0.000 0.959 39 R CB -0.655 29.566 30.300 -0.133 0.000 0.856 39 R HN -0.484 7.628 8.270 -0.193 0.042 0.437 40 T N -3.737 110.593 114.554 -0.372 0.000 2.918 40 T HA -0.259 3.932 4.350 -0.265 0.000 0.271 40 T C 0.942 175.351 174.700 -0.485 0.000 1.104 40 T CA 2.511 64.345 62.100 -0.442 0.000 1.114 40 T CB 0.148 68.676 68.868 -0.567 0.000 0.855 40 T HN -0.112 7.787 8.240 -0.404 0.099 0.518 41 H N -2.743 116.231 119.070 -0.160 0.000 2.615 41 H HA 0.259 4.771 4.556 -0.074 0.000 0.275 41 H C -0.677 174.607 175.328 -0.075 0.000 0.981 41 H CA 0.618 56.603 56.048 -0.104 0.000 1.252 41 H CB 2.519 32.216 29.762 -0.108 0.000 1.447 41 H HN -0.252 7.602 8.280 -0.370 0.204 0.498 42 T N -1.194 113.369 114.554 0.015 0.000 3.128 42 T HA 0.075 4.417 4.350 -0.013 0.000 0.363 42 T C -1.578 173.101 174.700 -0.035 0.000 1.610 42 T CA 0.177 62.273 62.100 -0.006 0.000 1.126 42 T CB 1.042 69.916 68.868 0.011 0.000 1.416 42 T HN 0.011 8.144 8.240 -0.027 0.091 0.480 43 G N 4.926 113.704 108.800 -0.037 0.000 3.727 43 G HA2 0.240 4.167 3.960 -0.055 0.000 0.301 43 G HA3 0.240 4.174 3.960 -0.043 0.000 0.301 43 G C -1.175 173.703 174.900 -0.036 0.000 1.128 43 G CA -0.535 44.539 45.100 -0.044 0.000 1.545 43 G HN 0.161 8.433 8.290 -0.030 0.000 0.555 44 E N 0.787 120.966 120.200 -0.036 0.000 2.440 44 E HA 0.186 4.519 4.350 -0.027 0.000 0.263 44 E C -1.042 175.537 176.600 -0.034 0.000 0.938 44 E CA -1.533 54.849 56.400 -0.030 0.000 0.831 44 E CB 1.352 31.038 29.700 -0.025 0.000 1.456 44 E HN -0.761 7.531 8.360 -0.039 0.045 0.427 45 K N 0.963 121.353 120.400 -0.017 0.000 2.579 45 K HA -0.147 4.177 4.320 0.006 0.000 0.277 45 K C -0.594 175.976 176.600 -0.051 0.000 0.985 45 K CA 0.092 56.382 56.287 0.005 0.000 1.088 45 K CB -0.198 32.340 32.500 0.062 0.000 0.836 45 K HN 0.195 8.436 8.250 -0.014 0.000 0.487 46 P HA -0.087 4.162 4.420 -0.284 0.000 0.239 46 P C -1.976 174.956 177.300 -0.614 0.000 1.184 46 P CA 0.825 63.664 63.100 -0.435 0.000 0.760 46 P CB 0.545 31.862 31.700 -0.638 0.000 0.884 47 Y N -2.553 117.796 120.300 0.083 0.000 2.477 47 Y HA 0.190 4.819 4.550 0.131 0.000 0.347 47 Y C -1.345 174.666 175.900 0.185 0.000 0.981 47 Y CA -1.749 56.439 58.100 0.146 0.000 1.033 47 Y CB 3.498 42.065 38.460 0.178 0.000 1.245 47 Y HN -0.839 7.378 8.280 0.065 0.102 0.455 48 K N 3.120 123.732 120.400 0.354 0.000 2.587 48 K HA 0.370 5.058 4.320 0.263 -0.210 0.256 48 K C -1.647 175.118 176.600 0.275 0.000 0.974 48 K CA -0.725 55.717 56.287 0.259 0.000 0.855 48 K CB 2.682 35.254 32.500 0.120 0.000 1.292 48 K HN 0.056 8.522 8.250 0.359 0.000 0.444 49 C N 5.820 125.326 119.300 0.343 0.000 2.705 49 C HA 0.011 4.643 4.460 0.286 0.000 0.382 49 C C -0.052 175.054 174.990 0.193 0.000 1.322 49 C CA 0.612 59.814 59.018 0.306 0.000 2.290 49 C CB 2.166 30.181 27.740 0.459 0.000 2.650 49 C HN 0.527 9.015 8.230 0.429 0.000 0.695 50 D N 1.525 122.014 120.400 0.149 0.000 2.615 50 D HA -0.067 4.616 4.640 0.072 0.000 0.259 50 D C 1.145 177.446 176.300 0.002 0.000 0.999 50 D CA 1.672 55.715 54.000 0.071 0.000 0.938 50 D CB 1.321 42.159 40.800 0.063 0.000 1.121 50 D HN 0.392 8.867 8.370 0.175 0.000 0.487 51 E N -0.327 119.804 120.200 -0.115 0.000 2.021 51 E HA -0.248 3.980 4.350 -0.204 0.000 0.200 51 E C 1.398 177.930 176.600 -0.114 0.000 1.015 51 E CA 2.032 58.241 56.400 -0.319 0.000 0.824 51 E CB -0.298 28.699 29.700 -1.172 0.000 0.762 51 E HN 0.229 8.532 8.360 -0.096 0.000 0.454 52 C N -4.208 115.137 119.300 0.075 0.000 2.492 52 C HA 0.234 4.802 4.460 0.181 0.000 0.279 52 C C 0.571 175.636 174.990 0.125 0.000 1.335 52 C CA 0.033 59.185 59.018 0.223 0.000 1.734 52 C CB 1.122 29.129 27.740 0.446 0.000 2.027 52 C HN -0.062 8.252 8.230 0.141 0.000 0.496 53 G N 1.021 109.893 108.800 0.120 0.000 2.325 53 G HA2 -0.383 3.823 3.960 0.065 0.000 0.248 53 G HA3 -0.383 3.599 3.960 0.038 0.000 0.248 53 G C -1.397 173.504 174.900 0.001 0.000 1.108 53 G CA -0.062 45.073 45.100 0.058 0.000 0.881 53 G HN 0.023 8.418 8.290 0.174 0.000 0.494 54 K N -0.717 119.663 120.400 -0.032 0.000 2.267 54 K HA 0.329 4.511 4.320 -0.229 0.000 0.246 54 K C -2.169 174.157 176.600 -0.457 0.000 0.954 54 K CA -1.691 54.424 56.287 -0.286 0.000 0.824 54 K CB 3.499 35.730 32.500 -0.448 0.000 1.167 54 K HN -0.667 7.631 8.250 0.081 0.000 0.431 55 A N 1.509 123.990 122.820 -0.566 0.000 2.324 55 A HA 0.370 4.737 4.320 -0.154 -0.139 0.330 55 A C -1.235 175.936 177.584 -0.688 0.000 1.165 55 A CA -1.247 50.549 52.037 -0.402 0.000 0.813 55 A CB 2.000 20.905 19.000 -0.158 0.000 1.197 55 A HN 0.211 8.066 8.150 -0.490 0.000 0.484 56 F N 0.510 120.501 119.950 0.068 0.000 2.588 56 F HA 0.276 4.848 4.527 0.075 0.000 0.314 56 F C -0.667 175.216 175.800 0.140 0.000 1.069 56 F CA -0.781 57.268 58.000 0.082 0.000 0.931 56 F CB 3.382 42.403 39.000 0.035 0.000 1.260 56 F HN -0.181 8.192 8.300 0.302 0.109 0.465 57 I N -0.002 120.711 120.570 0.239 0.000 2.364 57 I HA -0.157 4.132 4.170 0.199 0.000 0.241 57 I C 0.337 176.477 176.117 0.038 0.000 1.082 57 I CA 1.081 62.464 61.300 0.138 0.000 1.401 57 I CB 0.732 38.766 38.000 0.056 0.000 1.126 57 I HN 0.313 8.682 8.210 0.266 0.000 0.429 58 Q N -2.196 117.364 119.800 -0.399 0.000 2.317 58 Q HA -0.029 4.145 4.340 -0.277 0.000 0.229 58 Q C 1.185 176.830 176.000 -0.591 0.000 0.984 58 Q CA -0.525 54.930 55.803 -0.580 0.000 0.911 58 Q CB 1.235 29.317 28.738 -1.094 0.000 1.217 58 Q HN -0.266 7.640 8.270 -0.606 0.000 0.501 59 R N 2.292 122.479 120.500 -0.521 0.000 2.056 59 R HA -0.213 3.444 4.340 -1.138 0.000 0.227 59 R C 1.948 178.052 176.300 -0.326 0.000 1.149 59 R CA 3.537 59.273 56.100 -0.608 0.000 0.937 59 R CB -0.337 29.759 30.300 -0.339 0.000 0.835 59 R HN 0.500 8.565 8.270 -0.341 0.000 0.430 60 S N 0.170 115.780 115.700 -0.149 0.000 2.400 60 S HA -0.401 4.040 4.470 -0.049 0.000 0.234 60 S C 1.977 176.583 174.600 0.010 0.000 1.049 60 S CA 3.773 61.955 58.200 -0.030 0.000 1.039 60 S CB -1.574 61.653 63.200 0.046 0.000 0.856 60 S HN 0.522 8.747 8.310 -0.143 0.000 0.465 61 H N 1.346 120.309 119.070 -0.178 0.000 2.357 61 H HA -0.278 4.214 4.556 -0.106 0.000 0.296 61 H C 2.828 177.876 175.328 -0.467 0.000 1.108 61 H CA 2.590 58.524 56.048 -0.190 0.000 1.273 61 H CB -0.237 29.497 29.762 -0.046 0.000 1.367 61 H HN 0.036 8.387 8.280 0.146 0.016 0.498 62 L N -0.791 120.134 121.223 -0.497 0.000 2.127 62 L HA -0.079 3.490 4.340 -1.285 0.000 0.203 62 L C 1.018 177.718 176.870 -0.284 0.000 1.080 62 L CA 2.079 56.460 54.840 -0.765 0.000 0.768 62 L CB 0.141 41.801 42.059 -0.666 0.000 0.924 62 L HN 0.153 8.052 8.230 -0.374 0.107 0.444 63 I N -1.209 119.297 120.570 -0.107 0.000 2.143 63 I HA -0.547 3.746 4.170 0.205 0.000 0.245 63 I C 1.992 178.136 176.117 0.044 0.000 1.068 63 I CA 3.920 65.250 61.300 0.051 0.000 1.326 63 I CB -0.374 37.620 38.000 -0.010 0.000 1.028 63 I HN 0.093 8.195 8.210 -0.181 0.000 0.412 64 G N -4.648 104.137 108.800 -0.025 0.000 2.396 64 G HA2 -0.156 3.795 3.960 -0.014 0.000 0.214 64 G HA3 -0.156 3.785 3.960 -0.031 0.000 0.214 64 G C 0.924 175.796 174.900 -0.048 0.000 1.166 64 G CA 1.216 46.300 45.100 -0.027 0.000 0.793 64 G HN -0.026 8.232 8.290 -0.053 -0.000 0.533 65 H N 4.346 123.296 119.070 -0.200 0.000 2.319 65 H HA -0.441 4.019 4.556 -0.161 0.000 0.297 65 H C 2.004 177.222 175.328 -0.182 0.000 1.097 65 H CA 3.428 59.336 56.048 -0.234 0.000 1.285 65 H CB -0.051 29.454 29.762 -0.429 0.000 1.368 65 H HN -0.676 7.496 8.280 -0.079 0.061 0.495 66 H N -0.161 118.728 119.070 -0.302 0.000 2.444 66 H HA -0.446 3.983 4.556 -0.211 0.000 0.294 66 H C 2.609 177.773 175.328 -0.274 0.000 1.125 66 H CA 3.625 59.531 56.048 -0.237 0.000 1.230 66 H CB -0.205 29.523 29.762 -0.057 0.000 1.361 66 H HN 0.310 8.477 8.280 -0.187 0.000 0.508 67 R N -2.348 118.080 120.500 -0.119 0.000 2.136 67 R HA -0.418 3.891 4.340 -0.052 0.000 0.242 67 R C 1.870 178.054 176.300 -0.193 0.000 1.131 67 R CA 2.483 58.515 56.100 -0.113 0.000 0.937 67 R CB -1.041 29.202 30.300 -0.095 0.000 0.863 67 R HN -0.263 7.803 8.270 -0.092 0.149 0.435 68 V N -5.954 113.742 119.914 -0.362 0.000 2.418 68 V HA -0.333 3.642 4.120 -0.241 0.000 0.258 68 V C 0.477 176.346 176.094 -0.376 0.000 1.088 68 V CA 2.474 64.520 62.300 -0.423 0.000 1.091 68 V CB -0.489 30.950 31.823 -0.639 0.000 0.669 68 V HN -0.315 7.632 8.190 -0.405 0.000 0.461 69 H N 0.888 119.895 119.070 -0.106 0.000 2.467 69 H HA 0.158 4.701 4.556 -0.021 0.000 0.326 69 H C -0.376 174.944 175.328 -0.014 0.000 1.094 69 H CA -1.335 54.692 56.048 -0.035 0.000 1.253 69 H CB 0.677 30.438 29.762 -0.002 0.000 1.439 69 H HN -0.158 7.696 8.280 -0.452 0.155 0.479 70 T N 3.689 118.312 114.554 0.115 0.000 2.934 70 T HA -0.185 4.187 4.350 0.037 0.000 0.306 70 T C 0.523 175.256 174.700 0.055 0.000 1.042 70 T CA 1.657 63.793 62.100 0.060 0.000 1.145 70 T CB 0.500 69.395 68.868 0.047 0.000 0.982 70 T HN 0.140 8.458 8.240 0.131 0.000 0.544 71 G N 4.576 113.393 108.800 0.028 0.000 2.744 71 G HA2 0.342 4.311 3.960 0.014 0.000 0.309 71 G HA3 0.342 4.300 3.960 -0.004 0.000 0.309 71 G C -1.571 173.333 174.900 0.007 0.000 1.328 71 G CA -0.247 44.860 45.100 0.011 0.000 1.034 71 G HN -0.028 8.274 8.290 0.021 0.000 0.518 72 S N 3.386 119.093 115.700 0.011 0.000 2.592 72 S HA 0.132 4.612 4.470 0.015 0.000 0.275 72 S C -0.444 174.168 174.600 0.019 0.000 1.169 72 S CA -0.321 57.889 58.200 0.018 0.000 0.958 72 S CB 2.845 66.061 63.200 0.026 0.000 1.095 72 S HN -0.057 8.260 8.310 0.012 0.000 0.471 73 G N 2.116 110.929 108.800 0.023 0.000 2.491 73 G HA2 0.056 4.025 3.960 0.014 0.000 0.238 73 G HA3 0.056 4.254 3.960 0.029 -0.221 0.238 73 G C -1.668 173.253 174.900 0.034 0.000 1.277 73 G CA -0.846 44.269 45.100 0.025 0.000 0.851 73 G HN 0.098 8.402 8.290 0.024 0.000 0.573 74 P HA 0.100 4.533 4.420 0.023 0.000 0.271 74 P C -0.874 176.446 177.300 0.035 0.000 1.220 74 P CA -0.225 62.891 63.100 0.026 0.000 0.768 74 P CB 0.658 32.369 31.700 0.018 0.000 0.848 75 S N 3.518 119.236 115.700 0.030 0.000 2.690 75 S HA 0.266 4.763 4.470 0.045 0.000 0.291 75 S C -0.329 174.278 174.600 0.012 0.000 1.138 75 S CA -0.846 57.370 58.200 0.028 0.000 1.013 75 S CB 0.909 64.120 63.200 0.017 0.000 1.053 75 S HN -0.054 8.270 8.310 0.023 0.000 0.539 76 S N -0.054 115.649 115.700 0.005 0.000 2.537 76 S HA 0.392 4.859 4.470 -0.005 0.000 0.270 76 S C -0.250 174.340 174.600 -0.017 0.000 1.142 76 S CA -0.707 57.491 58.200 -0.003 0.000 0.870 76 S CB 0.636 63.839 63.200 0.005 0.000 1.112 76 S HN 0.666 8.979 8.310 0.006 0.000 0.466 77 G N 0.000 108.788 108.800 -0.020 0.000 0.000 77 G HA2 0.000 nan 3.960 nan 0.000 0.000 77 G HA3 0.000 3.946 3.960 -0.024 0.000 0.000 77 G CA 0.000 45.083 45.100 -0.029 0.000 0.000 77 G HN 0.000 8.281 8.290 -0.015 0.000 0.000