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 1pfs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIQITFTDS VRQGTSAKGN PYTFQEGFLH LEDKPHPLQC QFFVESVIPA DATA SEQUENCE GSYQVPYRIN VNNGRPELAF DFKAMKRA 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 M HA 0.000 4.337 4.480 -0.238 0.000 0.000 1 M C 0.000 176.005 176.300 -0.492 0.000 0.000 1 M CA 0.000 55.048 55.300 -0.420 0.000 0.000 1 M CB 0.000 32.166 32.600 -0.723 0.000 0.000 2 N N 1.671 120.277 118.700 -0.156 0.000 2.647 2 N HA 0.975 5.978 4.740 0.175 -0.158 0.266 2 N C -2.288 173.441 175.510 0.365 0.000 1.373 2 N CA -1.006 52.118 53.050 0.124 0.000 0.807 2 N CB 4.028 42.569 38.487 0.091 0.000 1.513 2 N HN 0.104 8.451 8.380 -0.055 0.000 0.505 3 I N -1.932 118.879 120.570 0.402 0.000 2.841 3 I HA 0.306 4.627 4.170 0.251 0.000 0.298 3 I C -2.362 173.883 176.117 0.213 0.000 1.304 3 I CA -1.210 60.276 61.300 0.311 0.000 1.019 3 I CB 3.981 42.180 38.000 0.332 0.000 1.282 3 I HN 0.205 8.655 8.210 0.399 0.000 0.432 4 Q N 7.152 127.038 119.800 0.144 0.000 2.296 4 Q HA 0.413 5.037 4.340 0.062 -0.247 0.262 4 Q C -1.397 174.671 176.000 0.113 0.000 0.981 4 Q CA 0.130 55.971 55.803 0.064 0.000 0.905 4 Q CB 0.759 29.440 28.738 -0.095 0.000 1.186 4 Q HN 0.382 8.740 8.270 0.147 0.000 0.399 5 I N 7.654 128.231 120.570 0.012 0.000 2.468 5 I HA 0.563 4.935 4.170 0.039 -0.178 0.285 5 I C -0.755 175.205 176.117 -0.261 0.000 1.039 5 I CA -1.560 59.644 61.300 -0.161 0.000 1.074 5 I CB 2.925 40.609 38.000 -0.528 0.000 1.228 5 I HN 1.041 9.149 8.210 0.015 0.110 0.436 6 T N 10.117 124.658 114.554 -0.021 0.000 2.794 6 T HA 0.228 4.757 4.350 0.056 -0.144 0.304 6 T C -0.387 174.335 174.700 0.037 0.000 0.973 6 T CA 0.145 62.288 62.100 0.071 0.000 0.972 6 T CB -0.614 68.412 68.868 0.264 0.000 0.952 6 T HN 0.747 8.999 8.240 0.177 0.094 0.509 7 F N 8.474 128.528 119.950 0.174 0.000 2.378 7 F HA 0.117 4.682 4.527 0.062 0.000 0.319 7 F C 0.965 176.841 175.800 0.127 0.000 1.155 7 F CA 0.464 58.517 58.000 0.087 0.000 1.157 7 F CB 1.351 40.335 39.000 -0.025 0.000 1.252 7 F HN 0.269 8.655 8.300 0.143 0.000 0.550 8 T N -2.217 112.536 114.554 0.333 0.000 2.773 8 T HA 0.118 4.594 4.350 0.210 0.000 0.278 8 T C -0.853 173.927 174.700 0.134 0.000 1.011 8 T CA -2.368 59.862 62.100 0.217 0.000 1.014 8 T CB 2.620 71.613 68.868 0.208 0.000 1.293 8 T HN 0.070 8.531 8.240 0.368 0.000 0.554 9 D N -1.804 118.654 120.400 0.097 0.000 2.395 9 D HA -0.063 4.595 4.640 0.030 0.000 0.226 9 D C -1.003 175.322 176.300 0.043 0.000 1.146 9 D CA -0.052 53.978 54.000 0.051 0.000 0.830 9 D CB -0.908 39.918 40.800 0.043 0.000 0.958 9 D HN 0.245 8.679 8.370 0.108 0.000 0.501 10 S N 1.639 117.375 115.700 0.060 0.000 2.434 10 S HA 0.182 4.677 4.470 0.041 0.000 0.318 10 S C -1.955 172.677 174.600 0.053 0.000 1.062 10 S CA -0.086 58.145 58.200 0.052 0.000 1.116 10 S CB 0.518 63.751 63.200 0.056 0.000 0.977 10 S HN -0.702 7.555 8.310 0.082 0.102 0.480 11 V N 6.193 126.128 119.914 0.036 0.000 2.407 11 V HA 0.432 4.726 4.120 0.072 -0.131 0.291 11 V C -0.824 175.306 176.094 0.061 0.000 1.018 11 V CA -1.676 60.648 62.300 0.041 0.000 0.842 11 V CB 1.200 33.013 31.823 -0.016 0.000 0.996 11 V HN 0.104 8.309 8.190 0.025 0.000 0.426 12 R N 7.834 128.415 120.500 0.133 0.000 2.210 12 R HA 0.196 4.606 4.340 0.116 0.000 0.338 12 R C -1.626 174.788 176.300 0.190 0.000 1.062 12 R CA -0.890 55.318 56.100 0.181 0.000 0.902 12 R CB 0.779 31.235 30.300 0.261 0.000 1.050 12 R HN 1.076 9.356 8.270 0.176 0.095 0.461 13 Q N 3.894 123.713 119.800 0.031 0.000 2.306 13 Q HA 0.878 5.239 4.340 -0.252 -0.172 0.265 13 Q C -0.177 175.628 176.000 -0.325 0.000 1.022 13 Q CA -1.179 54.517 55.803 -0.178 0.000 0.853 13 Q CB 3.165 31.807 28.738 -0.160 0.000 1.327 13 Q HN 0.276 8.562 8.270 0.026 0.000 0.449 14 G N 0.592 108.896 108.800 -0.826 0.000 2.320 14 G HA2 0.113 3.873 3.960 -0.333 0.000 0.296 14 G HA3 0.113 3.831 3.960 -0.403 0.000 0.296 14 G C -3.044 171.330 174.900 -0.877 0.000 1.306 14 G CA 0.679 45.376 45.100 -0.672 0.000 0.836 14 G HN -0.072 7.571 8.290 -1.077 0.000 0.517 15 T N -0.482 113.944 114.554 -0.214 0.000 2.895 15 T HA 0.719 5.217 4.350 -0.018 -0.160 0.283 15 T C 0.274 175.181 174.700 0.345 0.000 1.014 15 T CA -1.626 60.493 62.100 0.032 0.000 1.037 15 T CB 1.936 70.818 68.868 0.023 0.000 1.006 15 T HN -0.029 8.164 8.240 -0.077 0.000 0.468 16 S N 3.543 119.464 115.700 0.368 0.000 2.681 16 S HA 0.141 4.801 4.470 0.317 0.000 0.270 16 S C 1.485 176.180 174.600 0.158 0.000 1.209 16 S CA -1.433 56.941 58.200 0.290 0.000 0.988 16 S CB 1.040 64.387 63.200 0.244 0.000 1.006 16 S HN 0.797 9.170 8.310 0.304 0.119 0.558 17 A N 0.700 123.586 122.820 0.109 0.000 2.076 17 A HA -0.205 4.157 4.320 0.070 0.000 0.220 17 A C 0.550 178.171 177.584 0.061 0.000 1.160 17 A CA 2.481 54.561 52.037 0.071 0.000 0.653 17 A CB -0.521 18.508 19.000 0.048 0.000 0.801 17 A HN 0.557 8.767 8.150 0.101 0.000 0.455 18 K N -2.743 117.698 120.400 0.068 0.000 2.458 18 K HA -0.007 4.338 4.320 0.042 0.000 0.194 18 K C 0.403 177.038 176.600 0.058 0.000 1.024 18 K CA -1.062 55.258 56.287 0.055 0.000 1.108 18 K CB -1.272 31.259 32.500 0.051 0.000 0.846 18 K HN -0.437 7.824 8.250 0.084 0.039 0.518 19 G N -1.632 107.210 108.800 0.069 0.000 2.184 19 G HA2 -0.436 3.558 3.960 0.057 0.000 0.264 19 G HA3 -0.436 3.550 3.960 0.043 0.000 0.264 19 G C -0.536 174.402 174.900 0.063 0.000 0.975 19 G CA 0.586 45.721 45.100 0.058 0.000 0.642 19 G HN 0.274 8.404 8.290 0.081 0.209 0.536 20 N N 1.109 119.864 118.700 0.092 0.000 2.529 20 N HA 0.325 5.106 4.740 0.069 0.000 0.278 20 N C -2.428 173.159 175.510 0.128 0.000 1.146 20 N CA -2.128 50.983 53.050 0.101 0.000 0.980 20 N CB 0.349 38.907 38.487 0.117 0.000 1.124 20 N HN -0.445 7.919 8.380 0.103 0.077 0.458 21 P HA 0.298 4.799 4.420 -0.109 -0.147 0.284 21 P C -1.595 175.729 177.300 0.041 0.000 1.253 21 P CA -0.518 62.568 63.100 -0.024 0.000 0.800 21 P CB 0.870 32.529 31.700 -0.068 0.000 0.961 22 Y N 0.623 120.891 120.300 -0.053 0.000 2.524 22 Y HA 0.343 4.705 4.550 -0.314 0.000 0.347 22 Y C -2.218 173.447 175.900 -0.392 0.000 1.005 22 Y CA -1.718 56.248 58.100 -0.222 0.000 1.025 22 Y CB 1.963 40.414 38.460 -0.015 0.000 1.275 22 Y HN 0.906 8.829 8.280 -0.594 0.000 0.460 23 T N 3.714 117.916 114.554 -0.586 0.000 2.991 23 T HA 0.279 4.590 4.350 -0.238 -0.104 0.347 23 T C -2.063 172.360 174.700 -0.461 0.000 1.122 23 T CA -0.195 61.649 62.100 -0.428 0.000 1.062 23 T CB 0.103 68.725 68.868 -0.410 0.000 1.043 23 T HN 0.425 7.993 8.240 -1.119 0.000 0.491 24 F N 6.512 126.489 119.950 0.046 0.000 2.410 24 F HA 0.539 5.328 4.527 0.054 -0.230 0.349 24 F C -1.557 174.269 175.800 0.044 0.000 1.117 24 F CA -1.296 56.748 58.000 0.074 0.000 1.104 24 F CB 1.878 40.962 39.000 0.140 0.000 1.122 24 F HN 1.030 9.475 8.300 0.241 0.000 0.483 25 Q N 3.647 123.603 119.800 0.260 0.000 2.309 25 Q HA 0.524 5.049 4.340 0.112 -0.118 0.264 25 Q C -1.441 174.725 176.000 0.276 0.000 1.008 25 Q CA -1.953 53.945 55.803 0.159 0.000 0.853 25 Q CB 4.364 33.088 28.738 -0.024 0.000 1.314 25 Q HN 1.036 9.395 8.270 0.330 0.109 0.448 26 E N 5.289 125.607 120.200 0.197 0.000 2.349 26 E HA 0.302 4.872 4.350 0.166 -0.121 0.262 26 E C -0.935 175.857 176.600 0.321 0.000 1.088 26 E CA -0.809 55.702 56.400 0.184 0.000 0.899 26 E CB 2.463 32.197 29.700 0.058 0.000 1.044 26 E HN 0.800 9.132 8.360 0.133 0.108 0.420 27 G N 0.695 109.644 108.800 0.249 0.000 2.655 27 G HA2 0.326 4.541 3.960 0.218 0.000 0.296 27 G HA3 0.326 4.492 3.960 0.343 0.000 0.296 27 G C -2.942 171.971 174.900 0.022 0.000 1.485 27 G CA 0.132 45.376 45.100 0.239 0.000 0.869 27 G HN 0.266 8.600 8.290 0.074 0.000 0.540 28 F N 1.178 121.162 119.950 0.057 0.000 2.404 28 F HA 0.703 5.436 4.527 0.015 -0.196 0.339 28 F C -1.009 174.780 175.800 -0.019 0.000 1.105 28 F CA 0.020 58.022 58.000 0.004 0.000 1.087 28 F CB 3.253 42.235 39.000 -0.030 0.000 1.143 28 F HN 1.107 9.424 8.300 0.250 0.132 0.491 29 L N 1.354 122.657 121.223 0.134 0.000 2.322 29 L HA 0.361 4.795 4.340 0.156 0.000 0.279 29 L C -1.457 175.389 176.870 -0.041 0.000 1.036 29 L CA -1.022 53.877 54.840 0.099 0.000 0.807 29 L CB 3.616 45.731 42.059 0.093 0.000 1.226 29 L HN 1.056 9.243 8.230 0.129 0.120 0.433 30 H N 3.823 122.946 119.070 0.089 0.000 2.587 30 H HA 0.273 4.875 4.556 0.077 0.000 0.325 30 H C -1.559 173.809 175.328 0.067 0.000 1.012 30 H CA -0.871 55.221 56.048 0.073 0.000 1.213 30 H CB 1.930 31.725 29.762 0.054 0.000 1.431 30 H HN -0.134 8.314 8.280 0.280 0.000 0.492 31 L N 3.600 124.900 121.223 0.129 0.000 2.329 31 L HA 0.219 4.626 4.340 0.111 0.000 0.279 31 L C 0.920 177.840 176.870 0.083 0.000 1.014 31 L CA -1.332 53.566 54.840 0.097 0.000 0.814 31 L CB 2.661 44.758 42.059 0.063 0.000 1.257 31 L HN 0.400 8.682 8.230 0.087 0.000 0.424 32 E N 2.652 122.899 120.200 0.077 0.000 2.265 32 E HA -0.254 4.131 4.350 0.057 0.000 0.196 32 E C -0.422 176.201 176.600 0.039 0.000 0.996 32 E CA 2.697 59.131 56.400 0.058 0.000 0.832 32 E CB -0.082 29.652 29.700 0.057 0.000 0.756 32 E HN 0.599 9.011 8.360 0.086 0.000 0.491 33 D N -5.143 115.279 120.400 0.038 0.000 2.342 33 D HA -0.011 4.641 4.640 0.020 0.000 0.221 33 D C -0.716 175.595 176.300 0.020 0.000 1.101 33 D CA -0.253 53.763 54.000 0.026 0.000 0.837 33 D CB -0.352 40.464 40.800 0.027 0.000 0.938 33 D HN -0.129 8.228 8.370 0.046 0.041 0.508 34 K N 0.193 120.606 120.400 0.021 0.000 2.443 34 K HA 0.407 4.734 4.320 0.011 0.000 0.252 34 K C -1.877 174.712 176.600 -0.018 0.000 0.933 34 K CA -3.129 53.166 56.287 0.013 0.000 0.792 34 K CB 1.637 34.154 32.500 0.029 0.000 1.185 34 K HN -0.510 7.565 8.250 0.030 0.192 0.425 35 P HA -0.089 4.238 4.420 -0.155 0.000 0.220 35 P C -0.662 176.440 177.300 -0.330 0.000 1.152 35 P CA 1.028 63.997 63.100 -0.218 0.000 0.812 35 P CB 0.574 32.089 31.700 -0.308 0.000 0.792 36 H N -0.733 118.334 119.070 -0.005 0.000 2.573 36 H HA 0.299 4.832 4.556 -0.038 0.000 0.351 36 H C -1.860 173.429 175.328 -0.065 0.000 1.163 36 H CA -2.549 53.479 56.048 -0.033 0.000 1.205 36 H CB 0.703 30.449 29.762 -0.026 0.000 1.605 36 H HN -0.483 7.789 8.280 -0.014 0.000 0.525 37 P HA 0.214 4.641 4.420 -0.221 -0.141 0.277 37 P C -1.492 175.868 177.300 0.101 0.000 1.240 37 P CA -0.761 62.243 63.100 -0.160 0.000 0.798 37 P CB 1.326 32.719 31.700 -0.512 0.000 0.979 38 L N 0.518 121.814 121.223 0.121 0.000 2.317 38 L HA 0.324 4.757 4.340 0.156 0.000 0.281 38 L C -0.633 176.284 176.870 0.078 0.000 1.024 38 L CA -1.283 53.634 54.840 0.129 0.000 0.810 38 L CB 1.941 44.021 42.059 0.034 0.000 1.240 38 L HN 0.308 8.558 8.230 0.033 0.000 0.427 39 Q N 4.418 124.158 119.800 -0.099 0.000 2.293 39 Q HA -0.128 3.521 4.340 -1.152 0.000 0.263 39 Q C -0.840 174.970 176.000 -0.317 0.000 1.002 39 Q CA 0.837 56.301 55.803 -0.564 0.000 0.910 39 Q CB 0.117 28.543 28.738 -0.519 0.000 1.185 39 Q HN 0.325 8.607 8.270 0.019 0.000 0.401 40 C N 7.896 127.019 119.300 -0.295 0.000 2.889 40 C HA 0.449 4.744 4.460 -0.274 0.000 0.307 40 C C -1.897 172.936 174.990 -0.263 0.000 1.251 40 C CA -2.446 56.402 59.018 -0.283 0.000 1.593 40 C CB 4.354 31.893 27.740 -0.334 0.000 2.104 40 C HN 1.065 8.988 8.230 -0.330 0.110 0.476 41 Q N -1.396 118.178 119.800 -0.376 0.000 2.345 41 Q HA 0.719 5.293 4.340 0.098 -0.175 0.268 41 Q C -0.723 175.089 176.000 -0.313 0.000 1.054 41 Q CA -1.206 54.499 55.803 -0.163 0.000 0.835 41 Q CB 3.165 31.818 28.738 -0.142 0.000 1.339 41 Q HN -0.026 7.993 8.270 -0.420 0.000 0.447 42 F N 0.426 120.543 119.950 0.279 0.000 2.546 42 F HA 0.264 5.018 4.527 0.378 0.000 0.320 42 F C -0.974 175.097 175.800 0.452 0.000 1.076 42 F CA -1.626 56.592 58.000 0.362 0.000 0.928 42 F CB 3.575 42.757 39.000 0.303 0.000 1.189 42 F HN 1.025 9.556 8.300 0.577 0.115 0.465 43 F N 5.768 125.986 119.950 0.446 0.000 2.541 43 F HA 0.180 4.695 4.527 -0.248 -0.136 0.351 43 F C -0.740 175.122 175.800 0.104 0.000 1.209 43 F CA -1.682 56.360 58.000 0.070 0.000 1.277 43 F CB 0.119 39.127 39.000 0.012 0.000 1.632 43 F HN 0.230 8.969 8.300 0.732 0.000 0.619 44 V N 3.214 123.082 119.914 -0.076 0.000 3.083 44 V HA 0.193 4.377 4.120 0.107 0.000 0.306 44 V C -0.802 175.140 176.094 -0.253 0.000 1.077 44 V CA -1.976 60.260 62.300 -0.107 0.000 1.073 44 V CB 2.589 34.242 31.823 -0.283 0.000 1.081 44 V HN -0.701 7.392 8.190 -0.092 0.042 0.474 45 E N 0.681 120.801 120.200 -0.133 0.000 2.201 45 E HA 0.027 4.266 4.350 -0.186 0.000 0.193 45 E C -0.300 176.206 176.600 -0.157 0.000 0.957 45 E CA 0.620 56.943 56.400 -0.128 0.000 0.858 45 E CB 0.449 30.137 29.700 -0.019 0.000 0.816 45 E HN 0.316 8.636 8.360 -0.068 0.000 0.475 46 S N 0.224 115.819 115.700 -0.175 0.000 2.542 46 S HA 0.132 4.505 4.470 -0.161 0.000 0.293 46 S C -0.990 173.454 174.600 -0.259 0.000 1.089 46 S CA -1.211 56.878 58.200 -0.184 0.000 0.961 46 S CB 1.740 64.853 63.200 -0.146 0.000 1.062 46 S HN -0.454 7.746 8.310 -0.183 0.000 0.483 47 V N 2.291 122.071 119.914 -0.224 0.000 2.529 47 V HA -0.183 3.910 4.120 -0.285 -0.144 0.292 47 V C 0.182 176.092 176.094 -0.307 0.000 1.028 47 V CA 0.412 62.562 62.300 -0.250 0.000 1.074 47 V CB 0.132 31.854 31.823 -0.168 0.000 0.958 47 V HN 0.175 8.258 8.190 -0.178 0.000 0.481 48 I N 9.205 129.503 120.570 -0.453 0.000 2.353 48 I HA 0.255 4.167 4.170 -0.429 0.000 0.293 48 I C -1.809 174.120 176.117 -0.313 0.000 0.992 48 I CA -3.162 57.817 61.300 -0.534 0.000 1.268 48 I CB 0.992 38.345 38.000 -1.078 0.000 1.387 48 I HN 0.099 8.377 8.210 -0.502 -0.369 0.478 49 P HA 0.012 4.422 4.420 -0.017 0.000 0.271 49 P C -0.908 176.464 177.300 0.120 0.000 1.220 49 P CA -0.388 62.713 63.100 0.001 0.000 0.768 49 P CB -0.013 31.717 31.700 0.051 0.000 0.848 50 A N 3.426 126.318 122.820 0.120 0.000 2.580 50 A HA -0.289 4.203 4.320 0.270 -0.009 0.244 50 A C -0.485 177.238 177.584 0.232 0.000 1.045 50 A CA 1.110 53.266 52.037 0.198 0.000 0.761 50 A CB -0.104 18.980 19.000 0.139 0.000 0.962 50 A HN 0.242 8.434 8.150 0.070 0.000 0.512 51 G N 2.540 111.526 108.800 0.311 0.000 2.358 51 G HA2 -0.086 3.939 3.960 0.109 0.000 0.301 51 G HA3 -0.086 3.960 3.960 0.144 0.000 0.301 51 G C -2.364 172.669 174.900 0.221 0.000 1.539 51 G CA 0.155 45.374 45.100 0.198 0.000 0.893 51 G HN -0.598 7.922 8.290 0.384 0.000 0.636 52 S N 1.267 116.972 115.700 0.009 0.000 2.499 52 S HA 0.368 5.044 4.470 0.057 -0.172 0.275 52 S C -0.662 173.855 174.600 -0.138 0.000 1.257 52 S CA -0.203 57.986 58.200 -0.018 0.000 1.050 52 S CB 0.718 63.868 63.200 -0.083 0.000 0.937 52 S HN 0.312 8.594 8.310 -0.047 0.000 0.490 53 Y N 3.063 123.353 120.300 -0.017 0.000 2.570 53 Y HA 0.396 5.190 4.550 0.055 -0.212 0.345 53 Y C -0.806 175.113 175.900 0.033 0.000 1.014 53 Y CA -1.060 57.067 58.100 0.046 0.000 1.063 53 Y CB 4.982 43.532 38.460 0.150 0.000 1.272 53 Y HN 0.732 8.993 8.280 0.159 0.114 0.477 54 Q N 1.402 121.338 119.800 0.226 0.000 2.563 54 Q HA 0.262 4.838 4.340 0.152 -0.144 0.232 54 Q C -0.831 175.304 176.000 0.226 0.000 1.106 54 Q CA -0.837 55.069 55.803 0.172 0.000 0.913 54 Q CB 0.475 29.276 28.738 0.104 0.000 1.175 54 Q HN 1.041 9.328 8.270 0.249 0.131 0.540 55 V N 6.132 126.206 119.914 0.267 0.000 2.488 55 V HA 0.136 4.420 4.120 0.275 0.000 0.277 55 V C -2.100 174.169 176.094 0.292 0.000 1.046 55 V CA -3.237 59.241 62.300 0.297 0.000 0.986 55 V CB 0.040 32.069 31.823 0.344 0.000 0.989 55 V HN 0.172 8.513 8.190 0.251 0.000 0.475 56 P HA 0.341 4.947 4.420 0.012 -0.179 0.286 56 P C -1.288 176.047 177.300 0.058 0.000 1.321 56 P CA -1.070 62.069 63.100 0.065 0.000 0.790 56 P CB -1.002 30.709 31.700 0.018 0.000 0.897 57 Y N 0.856 121.146 120.300 -0.017 0.000 2.602 57 Y HA 0.860 5.433 4.550 -0.230 -0.161 0.330 57 Y C -1.179 174.617 175.900 -0.173 0.000 1.114 57 Y CA -3.380 54.605 58.100 -0.192 0.000 1.182 57 Y CB 3.147 41.361 38.460 -0.410 0.000 1.305 57 Y HN 0.154 8.289 8.280 -0.241 0.000 0.502 58 R N -2.641 117.830 120.500 -0.048 0.000 2.799 58 R HA 0.353 4.618 4.340 -0.124 0.000 0.270 58 R C -1.884 174.416 176.300 0.001 0.000 1.010 58 R CA -1.847 54.215 56.100 -0.063 0.000 0.916 58 R CB 4.062 34.311 30.300 -0.085 0.000 1.228 58 R HN 0.307 8.430 8.270 -0.074 0.103 0.469 59 I N 1.070 121.641 120.570 0.001 0.000 2.307 59 I HA 0.185 4.494 4.170 -0.016 -0.149 0.287 59 I C -0.668 175.437 176.117 -0.021 0.000 1.054 59 I CA -0.591 60.708 61.300 -0.003 0.000 1.218 59 I CB -0.374 37.637 38.000 0.018 0.000 1.398 59 I HN 0.353 8.554 8.210 -0.014 0.000 0.475 60 N N 8.748 127.429 118.700 -0.031 0.000 2.489 60 N HA 0.179 4.907 4.740 -0.021 0.000 0.284 60 N C -1.916 173.583 175.510 -0.018 0.000 1.158 60 N CA -0.814 52.221 53.050 -0.024 0.000 0.965 60 N CB 2.818 41.291 38.487 -0.024 0.000 1.195 60 N HN 0.420 8.774 8.380 -0.044 0.000 0.506 61 V N 1.454 121.359 119.914 -0.014 0.000 2.350 61 V HA 0.358 4.667 4.120 -0.013 -0.197 0.285 61 V C -0.931 175.156 176.094 -0.012 0.000 1.014 61 V CA -1.223 61.069 62.300 -0.012 0.000 0.831 61 V CB 0.720 32.537 31.823 -0.010 0.000 1.000 61 V HN 0.199 8.380 8.190 -0.014 0.000 0.433 62 N N 6.892 125.584 118.700 -0.013 0.000 2.372 62 N HA 0.178 4.910 4.740 -0.012 0.000 0.291 62 N C -0.027 175.475 175.510 -0.014 0.000 1.024 62 N CA -1.314 51.728 53.050 -0.014 0.000 0.873 62 N CB 3.054 41.531 38.487 -0.017 0.000 1.206 62 N HN 0.434 8.806 8.380 -0.013 0.000 0.486 63 N N 5.879 124.571 118.700 -0.013 0.000 2.661 63 N HA -0.372 4.361 4.740 -0.011 0.000 0.249 63 N C -0.228 175.276 175.510 -0.011 0.000 1.142 63 N CA 0.660 53.703 53.050 -0.012 0.000 0.727 63 N CB -0.476 38.002 38.487 -0.014 0.000 1.099 63 N HN 0.593 8.966 8.380 -0.012 0.000 0.558 64 G N -6.033 102.761 108.800 -0.010 0.000 2.132 64 G HA2 -0.366 3.590 3.960 -0.008 0.000 0.234 64 G HA3 -0.366 3.589 3.960 -0.008 0.000 0.234 64 G C -1.289 173.606 174.900 -0.009 0.000 0.989 64 G CA -0.470 44.625 45.100 -0.009 0.000 0.676 64 G HN 0.111 8.345 8.290 -0.010 0.050 0.522 65 R N -0.099 120.394 120.500 -0.011 0.000 2.534 65 R HA 0.428 4.762 4.340 -0.010 0.000 0.301 65 R C -2.607 173.686 176.300 -0.011 0.000 0.961 65 R CA -3.522 52.571 56.100 -0.011 0.000 0.871 65 R CB 2.217 32.509 30.300 -0.013 0.000 1.170 65 R HN 0.111 8.201 8.270 -0.012 0.173 0.446 66 P HA 0.181 4.725 4.420 -0.011 -0.131 0.276 66 P C -1.181 176.111 177.300 -0.014 0.000 1.253 66 P CA -0.342 62.751 63.100 -0.011 0.000 0.766 66 P CB 0.249 31.945 31.700 -0.007 0.000 0.845 67 E N 3.598 123.787 120.200 -0.018 0.000 2.392 67 E HA 0.298 4.637 4.350 -0.019 0.000 0.269 67 E C -1.565 175.005 176.600 -0.049 0.000 0.924 67 E CA -1.711 54.675 56.400 -0.022 0.000 0.784 67 E CB 4.658 34.352 29.700 -0.010 0.000 1.292 67 E HN 0.932 9.159 8.360 -0.019 0.121 0.447 68 L N -0.270 120.904 121.223 -0.081 0.000 2.326 68 L HA 0.354 4.735 4.340 -0.200 -0.161 0.278 68 L C -0.152 176.556 176.870 -0.269 0.000 1.092 68 L CA -0.455 54.241 54.840 -0.241 0.000 0.810 68 L CB 0.817 42.626 42.059 -0.416 0.000 1.153 68 L HN 0.251 8.458 8.230 -0.039 0.000 0.439 69 A N 4.451 127.074 122.820 -0.327 0.000 2.323 69 A HA 0.395 4.664 4.320 -0.085 0.000 0.305 69 A C -1.778 175.617 177.584 -0.314 0.000 1.275 69 A CA -1.411 50.503 52.037 -0.205 0.000 0.804 69 A CB 1.709 20.657 19.000 -0.088 0.000 1.152 69 A HN 0.985 8.853 8.150 -0.299 0.103 0.487 70 F N 3.570 123.469 119.950 -0.084 0.000 2.420 70 F HA -0.037 4.447 4.527 -0.072 0.000 0.352 70 F C -0.354 175.155 175.800 -0.485 0.000 1.108 70 F CA -0.213 57.620 58.000 -0.278 0.000 1.162 70 F CB 1.061 39.771 39.000 -0.482 0.000 1.118 70 F HN 0.449 8.799 8.300 0.083 0.000 0.510 71 D N 5.355 125.668 120.400 -0.145 0.000 2.494 71 D HA 0.060 4.642 4.640 -0.097 0.000 0.217 71 D C 0.493 176.759 176.300 -0.056 0.000 1.153 71 D CA -1.632 52.309 54.000 -0.099 0.000 0.954 71 D CB -0.395 40.395 40.800 -0.017 0.000 1.034 71 D HN 0.212 8.568 8.370 -0.024 0.000 0.518 72 F N 3.889 123.909 119.950 0.117 0.000 2.546 72 F HA -0.177 4.379 4.527 0.048 0.000 0.298 72 F C 1.152 176.964 175.800 0.020 0.000 1.120 72 F CA 1.157 59.181 58.000 0.040 0.000 1.456 72 F CB -0.494 38.487 39.000 -0.031 0.000 1.088 72 F HN -0.207 7.962 8.300 -0.219 0.000 0.572 73 K N -1.198 119.306 120.400 0.173 0.000 2.305 73 K HA -0.063 4.323 4.320 0.111 0.000 0.199 73 K C 0.251 176.912 176.600 0.102 0.000 1.047 73 K CA 1.183 57.539 56.287 0.115 0.000 0.976 73 K CB -0.404 32.144 32.500 0.081 0.000 0.765 73 K HN -0.371 7.993 8.250 0.134 -0.034 0.474 74 A N -1.944 120.941 122.820 0.107 0.000 2.589 74 A HA 0.364 4.738 4.320 0.090 0.000 0.283 74 A C -1.589 176.076 177.584 0.135 0.000 1.187 74 A CA -0.767 51.328 52.037 0.098 0.000 0.957 74 A CB 0.180 19.218 19.000 0.063 0.000 1.175 74 A HN 0.059 8.359 8.150 0.110 -0.084 0.532 75 M N -2.814 116.900 119.600 0.190 0.000 2.238 75 M HA 0.091 4.872 4.480 0.233 -0.161 0.347 75 M C -0.509 175.971 176.300 0.300 0.000 1.173 75 M CA 0.502 55.961 55.300 0.265 0.000 1.147 75 M CB 0.593 33.396 32.600 0.339 0.000 1.547 75 M HN -1.002 7.347 8.290 0.192 0.056 0.455 76 K N 2.057 122.624 120.400 0.278 0.000 2.274 76 K HA 0.262 4.693 4.320 0.185 0.000 0.262 76 K C -0.718 175.957 176.600 0.125 0.000 0.961 76 K CA -1.610 54.791 56.287 0.189 0.000 0.833 76 K CB 2.246 34.806 32.500 0.100 0.000 1.102 76 K HN 0.013 8.304 8.250 0.257 0.113 0.436 77 R N 5.251 125.724 120.500 -0.045 0.000 2.484 77 R HA -0.248 3.559 4.340 -1.069 -0.109 0.293 77 R C -0.182 175.967 176.300 -0.253 0.000 1.023 77 R CA 1.237 57.055 56.100 -0.470 0.000 1.037 77 R CB 0.035 30.080 30.300 -0.425 0.000 0.951 77 R HN 0.604 8.900 8.270 0.043 0.000 0.418 78 A N 0.000 122.657 122.820 -0.272 0.000 2.254 78 A HA 0.000 4.257 4.320 -0.105 0.000 0.244 78 A CA 0.000 51.947 52.037 -0.150 0.000 0.836 78 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 78 A HN 0.000 7.780 8.150 -0.405 0.127 0.486