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 1h4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADDHPQDKAE RERIFKRFDA NGDGKISAAE LGEALKTLGS ITPDEVKHMM DATA SEQUENCE AEIDTDGDGF ISFQEFTDFG RANRGLLKDV AKIF 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 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N -0.318 120.079 120.400 -0.004 0.000 2.228 2 D HA -0.146 4.522 4.640 0.046 0.000 0.203 2 D C -0.491 175.787 176.300 -0.036 0.000 0.988 2 D CA 0.827 54.833 54.000 0.011 0.000 0.864 2 D CB -0.125 40.676 40.800 0.001 0.000 0.928 2 D HN 0.064 8.428 8.370 -0.010 0.000 0.469 3 D N -1.691 118.643 120.400 -0.110 0.000 2.425 3 D HA -0.132 4.216 4.640 -0.487 0.000 0.247 3 D C -0.305 175.863 176.300 -0.220 0.000 1.147 3 D CA 0.732 54.568 54.000 -0.274 0.000 0.879 3 D CB 0.098 40.794 40.800 -0.174 0.000 1.179 3 D HN -0.442 7.853 8.370 -0.075 0.031 0.456 4 H N 2.664 121.747 119.070 0.022 0.000 2.693 4 H HA 0.401 4.970 4.556 0.021 0.000 0.348 4 H C -0.184 175.165 175.328 0.036 0.000 1.222 4 H CA -2.428 53.635 56.048 0.025 0.000 1.270 4 H CB -0.157 29.619 29.762 0.023 0.000 1.798 4 H HN -0.533 6.996 8.280 -1.534 -0.170 0.592 5 P HA -0.202 4.280 4.420 0.103 0.000 0.223 5 P C 1.235 178.630 177.300 0.158 0.000 1.151 5 P CA 2.176 65.354 63.100 0.129 0.000 0.787 5 P CB 0.580 32.337 31.700 0.095 0.000 0.788 6 Q N -1.221 118.717 119.800 0.229 0.000 2.084 6 Q HA -0.348 4.066 4.340 0.122 0.000 0.202 6 Q C 2.255 178.389 176.000 0.223 0.000 0.978 6 Q CA 3.207 59.129 55.803 0.199 0.000 0.844 6 Q CB -0.594 28.235 28.738 0.151 0.000 0.898 6 Q HN 0.260 8.663 8.270 0.285 0.038 0.426 7 D N -0.345 120.226 120.400 0.285 0.000 2.104 7 D HA -0.251 4.495 4.640 0.177 0.000 0.194 7 D C 2.155 178.547 176.300 0.153 0.000 0.994 7 D CA 3.060 57.154 54.000 0.157 0.000 0.830 7 D CB -0.462 40.330 40.800 -0.013 0.000 0.959 7 D HN -0.610 8.015 8.370 0.436 0.007 0.452 8 K N -1.482 119.010 120.400 0.154 0.000 2.113 8 K HA -0.468 4.023 4.320 0.285 0.000 0.208 8 K C 1.954 178.688 176.600 0.223 0.000 1.047 8 K CA 3.814 60.240 56.287 0.233 0.000 0.928 8 K CB -0.145 32.486 32.500 0.218 0.000 0.716 8 K HN -0.595 7.731 8.250 0.127 0.000 0.446 9 A N -2.065 120.840 122.820 0.143 0.000 1.917 9 A HA -0.258 4.090 4.320 0.047 0.000 0.219 9 A C 2.355 180.002 177.584 0.104 0.000 1.182 9 A CA 3.239 55.329 52.037 0.088 0.000 0.633 9 A CB -0.989 18.052 19.000 0.069 0.000 0.819 9 A HN -0.289 7.842 8.150 0.138 0.102 0.448 10 E N -1.880 118.403 120.200 0.139 0.000 2.047 10 E HA -0.298 4.117 4.350 0.108 0.000 0.191 10 E C 2.868 179.594 176.600 0.210 0.000 0.987 10 E CA 2.959 59.447 56.400 0.146 0.000 0.799 10 E CB -0.480 29.311 29.700 0.152 0.000 0.752 10 E HN -0.324 8.017 8.360 0.147 0.107 0.449 11 R N -0.490 120.194 120.500 0.305 0.000 2.092 11 R HA -0.303 4.350 4.340 0.522 0.000 0.231 11 R C 2.625 179.266 176.300 0.569 0.000 1.119 11 R CA 3.644 60.042 56.100 0.498 0.000 0.970 11 R CB -0.049 30.566 30.300 0.524 0.000 0.864 11 R HN -0.296 8.075 8.270 0.276 0.065 0.440 12 E N -0.374 120.047 120.200 0.368 0.000 2.072 12 E HA -0.378 3.659 4.350 -0.523 0.000 0.191 12 E C 2.408 178.981 176.600 -0.045 0.000 0.985 12 E CA 3.390 59.706 56.400 -0.139 0.000 0.801 12 E CB -0.200 29.288 29.700 -0.352 0.000 0.750 12 E HN 0.777 9.213 8.360 0.334 0.124 0.452 13 R N -0.951 119.547 120.500 -0.003 0.000 2.075 13 R HA -0.257 4.029 4.340 -0.090 0.000 0.232 13 R C 2.857 179.083 176.300 -0.124 0.000 1.126 13 R CA 3.314 59.379 56.100 -0.060 0.000 0.963 13 R CB -0.012 30.270 30.300 -0.031 0.000 0.858 13 R HN 0.032 8.223 8.270 0.046 0.107 0.435 14 I N -0.370 120.166 120.570 -0.058 0.000 2.233 14 I HA -0.484 3.429 4.170 -0.428 0.000 0.243 14 I C 1.491 177.483 176.117 -0.209 0.000 1.093 14 I CA 4.125 65.315 61.300 -0.183 0.000 1.380 14 I CB 0.058 38.107 38.000 0.081 0.000 1.067 14 I HN 0.020 8.265 8.210 0.058 0.000 0.413 15 F N 0.411 120.209 119.950 -0.253 0.000 2.186 15 F HA -0.453 3.892 4.527 -0.303 0.000 0.299 15 F C 1.114 176.842 175.800 -0.120 0.000 1.090 15 F CA 4.093 61.944 58.000 -0.248 0.000 1.307 15 F CB 0.396 39.387 39.000 -0.015 0.000 1.019 15 F HN 0.427 8.686 8.300 0.127 0.117 0.489 16 K N -2.388 117.999 120.400 -0.023 0.000 2.148 16 K HA -0.330 3.969 4.320 -0.034 0.000 0.204 16 K C 1.664 178.113 176.600 -0.252 0.000 1.050 16 K CA 2.796 59.019 56.287 -0.107 0.000 0.942 16 K CB -0.402 32.038 32.500 -0.100 0.000 0.724 16 K HN 0.195 8.330 8.250 0.019 0.127 0.446 17 R N -3.427 116.838 120.500 -0.393 0.000 2.090 17 R HA -0.229 3.893 4.340 -0.364 0.000 0.228 17 R C 2.008 177.974 176.300 -0.556 0.000 1.110 17 R CA 2.550 58.325 56.100 -0.542 0.000 0.973 17 R CB 0.151 29.883 30.300 -0.948 0.000 0.869 17 R HN -0.708 7.208 8.270 -0.395 0.117 0.440 18 F N -1.810 117.853 119.950 -0.477 0.000 2.113 18 F HA -0.247 4.120 4.527 -0.267 0.000 0.297 18 F C 0.603 176.179 175.800 -0.374 0.000 1.103 18 F CA 2.221 59.971 58.000 -0.416 0.000 1.248 18 F CB 0.165 38.826 39.000 -0.564 0.000 0.999 18 F HN -0.771 7.090 8.300 -0.560 0.104 0.475 19 D N -1.483 118.732 120.400 -0.309 0.000 2.383 19 D HA -0.267 4.264 4.640 -0.182 0.000 0.275 19 D C 0.159 176.388 176.300 -0.119 0.000 1.344 19 D CA 0.563 54.432 54.000 -0.219 0.000 0.984 19 D CB 0.238 40.915 40.800 -0.204 0.000 1.104 19 D HN -0.641 7.437 8.370 -0.487 0.000 0.524 20 A N 6.832 129.612 122.820 -0.067 0.000 1.855 20 A HA -0.275 4.012 4.320 -0.054 0.000 0.215 20 A C 0.985 178.544 177.584 -0.042 0.000 1.191 20 A CA 2.398 54.408 52.037 -0.044 0.000 0.613 20 A CB 0.331 19.324 19.000 -0.013 0.000 0.829 20 A HN 0.094 8.332 8.150 -0.049 -0.117 0.442 21 N N -2.495 116.182 118.700 -0.038 0.000 2.395 21 N HA -0.036 4.686 4.740 -0.031 0.000 0.175 21 N C 0.724 176.212 175.510 -0.037 0.000 1.029 21 N CA -0.052 52.977 53.050 -0.035 0.000 0.897 21 N CB 0.752 39.218 38.487 -0.035 0.000 0.991 21 N HN -0.355 8.254 8.380 -0.037 -0.252 0.441 22 G N 0.931 109.708 108.800 -0.039 0.000 2.203 22 G HA2 -0.303 3.641 3.960 -0.026 0.000 0.231 22 G HA3 -0.303 3.824 3.960 -0.014 -0.176 0.231 22 G C -0.475 174.420 174.900 -0.008 0.000 1.058 22 G CA 0.222 45.309 45.100 -0.022 0.000 0.781 22 G HN -0.445 8.003 8.290 -0.046 -0.185 0.496 23 D N -0.090 120.300 120.400 -0.017 0.000 2.328 23 D HA -0.032 4.596 4.640 -0.021 0.000 0.221 23 D C 1.321 177.629 176.300 0.012 0.000 1.072 23 D CA -1.107 52.878 54.000 -0.025 0.000 0.850 23 D CB 0.093 40.848 40.800 -0.076 0.000 0.922 23 D HN -0.420 8.287 8.370 -0.029 -0.354 0.516 24 G N 0.584 109.436 108.800 0.086 0.000 2.195 24 G HA2 -0.429 3.599 3.960 0.114 0.000 0.246 24 G HA3 -0.429 3.700 3.960 0.281 0.000 0.246 24 G C -1.943 173.120 174.900 0.272 0.000 0.984 24 G CA 0.155 45.367 45.100 0.187 0.000 0.633 24 G HN 0.703 9.347 8.290 0.085 -0.303 0.525 25 K N -0.951 119.536 120.400 0.145 0.000 2.422 25 K HA 0.713 5.416 4.320 0.340 -0.179 0.251 25 K C -1.397 175.268 176.600 0.108 0.000 0.933 25 K CA -1.996 54.388 56.287 0.162 0.000 0.798 25 K CB 3.383 35.849 32.500 -0.056 0.000 1.238 25 K HN -0.466 8.042 8.250 0.044 -0.232 0.428 26 I N 2.588 123.276 120.570 0.195 0.000 2.404 26 I HA 0.547 5.022 4.170 0.054 -0.273 0.293 26 I C -0.187 176.116 176.117 0.310 0.000 0.992 26 I CA -1.444 59.922 61.300 0.109 0.000 1.149 26 I CB 2.570 40.508 38.000 -0.102 0.000 1.315 26 I HN 0.363 8.719 8.210 0.298 0.032 0.446 27 S N 5.913 121.806 115.700 0.322 0.000 2.718 27 S HA 0.611 5.351 4.470 0.198 -0.151 0.300 27 S C 0.820 175.470 174.600 0.082 0.000 1.117 27 S CA -2.293 56.082 58.200 0.292 0.000 1.002 27 S CB 3.592 67.065 63.200 0.456 0.000 1.092 27 S HN 0.238 8.928 8.310 0.215 -0.251 0.542 28 A N 1.626 124.446 122.820 -0.001 0.000 1.903 28 A HA -0.372 3.938 4.320 -0.017 0.000 0.219 28 A C 1.572 179.177 177.584 0.035 0.000 1.191 28 A CA 3.778 55.812 52.037 -0.004 0.000 0.638 28 A CB -0.767 18.218 19.000 -0.026 0.000 0.823 28 A HN 0.971 9.082 8.150 -0.065 0.000 0.451 29 A N -2.086 120.764 122.820 0.051 0.000 1.908 29 A HA -0.319 4.030 4.320 0.048 0.000 0.218 29 A C 2.665 180.291 177.584 0.069 0.000 1.181 29 A CA 2.990 55.061 52.037 0.058 0.000 0.627 29 A CB -0.867 18.171 19.000 0.062 0.000 0.818 29 A HN 0.057 8.240 8.150 0.053 -0.001 0.445 30 E N -0.863 119.385 120.200 0.081 0.000 2.028 30 E HA -0.284 4.107 4.350 0.068 0.000 0.190 30 E C 2.432 179.108 176.600 0.127 0.000 0.984 30 E CA 2.458 58.907 56.400 0.081 0.000 0.800 30 E CB 0.067 29.805 29.700 0.064 0.000 0.758 30 E HN -0.730 7.581 8.360 0.094 0.105 0.448 31 L N 0.282 121.568 121.223 0.105 0.000 2.046 31 L HA -0.346 4.199 4.340 0.341 0.000 0.208 31 L C 1.640 178.616 176.870 0.177 0.000 1.077 31 L CA 3.022 57.944 54.840 0.136 0.000 0.747 31 L CB -0.442 41.575 42.059 -0.070 0.000 0.896 31 L HN 0.558 8.718 8.230 0.066 0.109 0.432 32 G N -2.338 106.523 108.800 0.103 0.000 2.418 32 G HA2 -0.396 3.641 3.960 0.066 0.000 0.217 32 G HA3 -0.396 3.622 3.960 0.098 0.000 0.217 32 G C 0.878 175.845 174.900 0.112 0.000 1.158 32 G CA 2.142 47.299 45.100 0.095 0.000 0.771 32 G HN 0.762 8.962 8.290 0.071 0.133 0.545 33 E N 2.012 122.274 120.200 0.104 0.000 2.085 33 E HA -0.367 4.022 4.350 0.066 0.000 0.194 33 E C 1.837 178.507 176.600 0.116 0.000 0.994 33 E CA 2.683 59.136 56.400 0.087 0.000 0.801 33 E CB -0.084 29.657 29.700 0.068 0.000 0.743 33 E HN -0.329 7.978 8.360 0.097 0.112 0.453 34 A N -1.966 120.965 122.820 0.185 0.000 1.929 34 A HA -0.121 4.313 4.320 0.190 0.000 0.216 34 A C 2.381 180.134 177.584 0.282 0.000 1.176 34 A CA 2.547 54.727 52.037 0.238 0.000 0.628 34 A CB -0.133 18.968 19.000 0.169 0.000 0.816 34 A HN -0.391 7.887 8.150 0.213 0.000 0.444 35 L N -1.093 120.320 121.223 0.318 0.000 2.127 35 L HA -0.469 4.060 4.340 0.316 0.000 0.211 35 L C 2.012 178.949 176.870 0.112 0.000 1.089 35 L CA 2.944 57.932 54.840 0.247 0.000 0.757 35 L CB -0.351 41.828 42.059 0.200 0.000 0.899 35 L HN 0.501 8.749 8.230 0.330 0.179 0.434 36 K N -0.949 119.499 120.400 0.081 0.000 2.242 36 K HA -0.428 3.912 4.320 0.032 0.000 0.206 36 K C 2.485 179.076 176.600 -0.015 0.000 1.045 36 K CA 3.443 59.748 56.287 0.030 0.000 0.930 36 K CB -0.529 31.986 32.500 0.024 0.000 0.726 36 K HN 0.122 8.321 8.250 0.103 0.112 0.462 37 T N 1.109 115.628 114.554 -0.059 0.000 2.822 37 T HA -0.292 3.960 4.350 -0.163 0.000 0.270 37 T C 1.630 176.262 174.700 -0.113 0.000 1.064 37 T CA 2.770 64.768 62.100 -0.171 0.000 1.131 37 T CB -0.313 68.294 68.868 -0.436 0.000 0.858 37 T HN -0.352 7.715 8.240 -0.025 0.158 0.483 38 L N -1.090 120.107 121.223 -0.044 0.000 2.131 38 L HA -0.280 4.046 4.340 -0.024 0.000 0.210 38 L C 1.207 178.068 176.870 -0.015 0.000 1.092 38 L CA 1.950 56.782 54.840 -0.013 0.000 0.759 38 L CB 0.271 42.349 42.059 0.030 0.000 0.903 38 L HN 0.192 8.248 8.230 -0.011 0.168 0.435 39 G N -3.038 105.753 108.800 -0.014 0.000 2.175 39 G HA2 -0.451 3.498 3.960 -0.019 0.000 0.265 39 G HA3 -0.451 3.503 3.960 -0.011 0.000 0.265 39 G C -0.114 174.786 174.900 0.000 0.000 0.979 39 G CA 0.817 45.910 45.100 -0.011 0.000 0.663 39 G HN 0.041 8.184 8.290 -0.012 0.140 0.533 40 S N -2.299 113.406 115.700 0.009 0.000 2.612 40 S HA 0.132 4.609 4.470 0.012 0.000 0.203 40 S C -1.287 173.327 174.600 0.024 0.000 0.965 40 S CA 0.609 58.817 58.200 0.014 0.000 1.157 40 S CB 0.350 63.557 63.200 0.013 0.000 1.526 40 S HN -0.192 8.043 8.310 0.012 0.082 0.423 41 I N 1.210 121.796 120.570 0.027 0.000 3.174 41 I HA 0.197 4.389 4.170 0.036 0.000 0.313 41 I C -1.836 174.300 176.117 0.032 0.000 1.155 41 I CA -1.535 59.787 61.300 0.036 0.000 0.977 41 I CB 3.075 41.105 38.000 0.050 0.000 1.248 41 I HN -0.421 7.803 8.210 0.023 0.000 0.453 42 T N 0.918 115.493 114.554 0.035 0.000 2.930 42 T HA 0.542 4.907 4.350 0.025 0.000 0.290 42 T C -0.957 173.762 174.700 0.033 0.000 1.052 42 T CA -3.371 58.746 62.100 0.029 0.000 1.017 42 T CB 1.921 70.802 68.868 0.023 0.000 1.137 42 T HN 0.063 8.327 8.240 0.040 0.000 0.511 43 P HA -0.010 4.429 4.420 0.031 0.000 0.219 43 P C 0.780 178.096 177.300 0.027 0.000 1.150 43 P CA 2.206 65.322 63.100 0.027 0.000 0.814 43 P CB 0.263 31.974 31.700 0.020 0.000 0.787 44 D N -0.677 119.738 120.400 0.024 0.000 2.263 44 D HA -0.199 4.454 4.640 0.022 0.000 0.208 44 D C 2.532 178.863 176.300 0.052 0.000 0.971 44 D CA 3.116 57.131 54.000 0.025 0.000 0.867 44 D CB -0.717 40.088 40.800 0.009 0.000 0.929 44 D HN -0.156 8.211 8.370 0.020 0.016 0.492 45 E N -0.154 120.081 120.200 0.057 0.000 2.122 45 E HA -0.156 4.272 4.350 0.130 0.000 0.190 45 E C 1.885 178.533 176.600 0.081 0.000 0.977 45 E CA 2.528 58.983 56.400 0.091 0.000 0.820 45 E CB 0.315 30.059 29.700 0.074 0.000 0.770 45 E HN -0.791 7.452 8.360 0.045 0.144 0.462 46 V N 0.519 120.464 119.914 0.051 0.000 2.427 46 V HA -0.411 3.715 4.120 0.011 0.000 0.248 46 V C 1.476 177.571 176.094 0.002 0.000 1.051 46 V CA 3.612 65.926 62.300 0.022 0.000 1.048 46 V CB -0.598 31.243 31.823 0.030 0.000 0.666 46 V HN -0.558 7.581 8.190 0.049 0.081 0.456 47 K N -0.300 120.113 120.400 0.022 0.000 2.097 47 K HA -0.366 3.939 4.320 -0.024 0.000 0.205 47 K C 1.635 178.260 176.600 0.041 0.000 1.050 47 K CA 3.423 59.716 56.287 0.009 0.000 0.938 47 K CB -0.219 32.290 32.500 0.015 0.000 0.718 47 K HN 0.192 8.452 8.250 0.035 0.011 0.442 48 H N 0.417 119.467 119.070 -0.033 0.000 2.389 48 H HA -0.235 4.302 4.556 -0.031 0.000 0.299 48 H C 2.329 177.634 175.328 -0.038 0.000 1.081 48 H CA 3.049 59.080 56.048 -0.029 0.000 1.345 48 H CB 0.459 30.213 29.762 -0.013 0.000 1.393 48 H HN -0.664 7.635 8.280 0.159 0.077 0.520 49 M N -1.493 118.011 119.600 -0.160 0.000 2.108 49 M HA -0.467 3.808 4.480 -0.340 0.000 0.261 49 M C 2.205 178.351 176.300 -0.257 0.000 1.066 49 M CA 4.433 59.581 55.300 -0.254 0.000 1.107 49 M CB 0.127 32.625 32.600 -0.170 0.000 1.356 49 M HN -0.199 7.999 8.290 -0.025 0.077 0.406 50 M N -1.011 118.480 119.600 -0.181 0.000 2.086 50 M HA -0.430 3.935 4.480 -0.192 0.000 0.261 50 M C 1.876 178.092 176.300 -0.141 0.000 1.067 50 M CA 4.128 59.330 55.300 -0.163 0.000 1.116 50 M CB -0.241 32.282 32.600 -0.128 0.000 1.348 50 M HN -0.432 7.779 8.290 -0.132 0.000 0.407 51 A N -4.562 118.192 122.820 -0.110 0.000 2.076 51 A HA -0.247 4.036 4.320 -0.061 0.000 0.220 51 A C 0.896 178.423 177.584 -0.095 0.000 1.160 51 A CA 2.455 54.451 52.037 -0.068 0.000 0.653 51 A CB -0.743 18.266 19.000 0.016 0.000 0.801 51 A HN -0.295 7.800 8.150 -0.091 0.000 0.455 52 E N -3.100 116.993 120.200 -0.179 0.000 2.201 52 E HA -0.046 4.247 4.350 -0.095 0.000 0.193 52 E C 0.974 177.515 176.600 -0.098 0.000 0.957 52 E CA 1.116 57.425 56.400 -0.151 0.000 0.858 52 E CB 1.147 30.697 29.700 -0.249 0.000 0.816 52 E HN -0.652 7.384 8.360 -0.234 0.184 0.475 53 I N -2.138 118.328 120.570 -0.174 0.000 2.584 53 I HA -0.259 3.850 4.170 -0.102 0.000 0.255 53 I C -0.151 175.907 176.117 -0.097 0.000 1.145 53 I CA 2.237 63.417 61.300 -0.200 0.000 1.462 53 I CB 0.776 38.494 38.000 -0.470 0.000 1.102 53 I HN 0.115 7.992 8.210 -0.225 0.198 0.433 54 D N 0.210 120.558 120.400 -0.087 0.000 2.356 54 D HA -0.181 4.450 4.640 -0.014 0.000 0.272 54 D C 1.013 177.301 176.300 -0.021 0.000 1.337 54 D CA 0.884 54.860 54.000 -0.040 0.000 0.970 54 D CB -0.175 40.591 40.800 -0.057 0.000 1.092 54 D HN 0.204 8.372 8.370 -0.115 0.133 0.516 55 T N 5.244 119.796 114.554 -0.003 0.000 2.770 55 T HA -0.187 4.160 4.350 -0.004 0.000 0.263 55 T C 0.887 175.589 174.700 0.003 0.000 1.039 55 T CA 2.087 64.187 62.100 -0.000 0.000 1.142 55 T CB 0.234 69.103 68.868 0.002 0.000 0.868 55 T HN -0.111 8.270 8.240 0.006 -0.137 0.435 56 D N 0.011 120.419 120.400 0.013 0.000 2.216 56 D HA -0.080 4.566 4.640 0.011 0.000 0.208 56 D C 1.203 177.508 176.300 0.009 0.000 0.960 56 D CA 0.464 54.473 54.000 0.016 0.000 0.861 56 D CB 1.043 41.861 40.800 0.030 0.000 0.985 56 D HN -0.463 8.172 8.370 0.021 -0.252 0.493 57 G N 1.230 110.032 108.800 0.004 0.000 2.145 57 G HA2 -0.290 3.661 3.960 -0.015 0.000 0.176 57 G HA3 -0.290 3.831 3.960 -0.036 -0.182 0.176 57 G C -0.212 174.677 174.900 -0.018 0.000 1.013 57 G CA 0.060 45.149 45.100 -0.017 0.000 0.689 57 G HN -0.421 8.080 8.290 0.012 -0.204 0.506 58 D N 0.467 120.877 120.400 0.017 0.000 2.349 58 D HA -0.104 4.563 4.640 0.045 0.000 0.224 58 D C 1.258 177.508 176.300 -0.084 0.000 1.029 58 D CA -0.523 53.511 54.000 0.057 0.000 0.879 58 D CB 0.260 41.169 40.800 0.182 0.000 0.906 58 D HN -0.432 8.365 8.370 0.039 -0.404 0.528 59 G N -1.131 107.523 108.800 -0.244 0.000 2.194 59 G HA2 -0.350 3.089 3.960 -0.868 0.000 0.236 59 G HA3 -0.350 3.358 3.960 -0.421 0.000 0.236 59 G C -1.948 172.367 174.900 -0.975 0.000 0.987 59 G CA 0.090 44.803 45.100 -0.644 0.000 0.635 59 G HN 0.358 8.859 8.290 -0.134 -0.292 0.520 60 F N -2.480 117.479 119.950 0.015 0.000 2.603 60 F HA 0.929 5.664 4.527 0.011 -0.201 0.317 60 F C -1.160 174.669 175.800 0.049 0.000 1.066 60 F CA -1.955 56.061 58.000 0.028 0.000 0.941 60 F CB 3.875 42.902 39.000 0.045 0.000 1.291 60 F HN -0.549 7.983 8.300 -0.019 -0.243 0.472 61 I N 1.049 121.783 120.570 0.273 0.000 2.377 61 I HA 0.717 5.288 4.170 0.183 -0.291 0.293 61 I C -0.046 176.343 176.117 0.452 0.000 0.987 61 I CA -2.773 58.682 61.300 0.259 0.000 1.185 61 I CB 0.366 38.481 38.000 0.191 0.000 1.341 61 I HN 0.132 8.567 8.210 0.285 -0.054 0.455 62 S N 6.460 122.355 115.700 0.325 0.000 2.713 62 S HA 0.676 5.688 4.470 0.525 -0.227 0.283 62 S C 0.968 175.397 174.600 -0.285 0.000 1.161 62 S CA -1.692 56.654 58.200 0.243 0.000 0.999 62 S CB 2.113 65.373 63.200 0.101 0.000 1.039 62 S HN 0.183 8.893 8.310 0.206 -0.277 0.548 63 F N 3.692 122.934 119.950 -1.180 0.000 2.120 63 F HA -0.387 2.435 4.527 -2.842 0.000 0.300 63 F C 1.253 176.760 175.800 -0.488 0.000 1.095 63 F CA 4.567 61.627 58.000 -1.568 0.000 1.249 63 F CB 0.301 38.705 39.000 -0.993 0.000 0.995 63 F HN 0.560 8.576 8.300 -0.473 0.000 0.480 64 Q N -0.702 118.883 119.800 -0.359 0.000 2.061 64 Q HA -0.432 3.674 4.340 -0.389 0.000 0.204 64 Q C 2.298 178.168 176.000 -0.217 0.000 0.984 64 Q CA 3.975 59.608 55.803 -0.284 0.000 0.846 64 Q CB -1.395 27.279 28.738 -0.107 0.000 0.902 64 Q HN 0.596 8.760 8.270 -0.176 0.000 0.421 65 E N -0.026 120.108 120.200 -0.109 0.000 2.051 65 E HA -0.310 4.021 4.350 -0.032 0.000 0.192 65 E C 2.492 179.096 176.600 0.006 0.000 0.991 65 E CA 2.848 59.234 56.400 -0.024 0.000 0.799 65 E CB -0.628 29.097 29.700 0.042 0.000 0.748 65 E HN -0.213 8.022 8.360 -0.089 0.071 0.449 66 F N 0.591 120.473 119.950 -0.113 0.000 2.171 66 F HA -0.332 4.223 4.527 0.046 0.000 0.300 66 F C 1.672 177.459 175.800 -0.022 0.000 1.090 66 F CA 3.686 61.694 58.000 0.013 0.000 1.293 66 F CB 0.309 39.446 39.000 0.228 0.000 1.013 66 F HN 0.619 8.864 8.300 0.093 0.110 0.486 67 T N 1.789 116.232 114.554 -0.186 0.000 2.737 67 T HA -0.446 3.797 4.350 -0.178 0.000 0.265 67 T C 1.594 176.178 174.700 -0.194 0.000 1.038 67 T CA 5.776 67.707 62.100 -0.281 0.000 1.144 67 T CB -0.570 67.983 68.868 -0.526 0.000 0.866 67 T HN 0.347 8.184 8.240 -0.340 0.199 0.434 68 D N 1.638 121.947 120.400 -0.152 0.000 2.123 68 D HA -0.273 4.296 4.640 -0.120 0.000 0.196 68 D C 2.046 178.286 176.300 -0.100 0.000 0.992 68 D CA 3.021 56.956 54.000 -0.107 0.000 0.833 68 D CB -0.060 40.699 40.800 -0.069 0.000 0.954 68 D HN -0.190 8.082 8.370 -0.163 0.000 0.455 69 F N 0.182 119.976 119.950 -0.260 0.000 2.234 69 F HA -0.238 4.164 4.527 -0.209 0.000 0.296 69 F C 1.382 176.969 175.800 -0.355 0.000 1.089 69 F CA 2.007 59.836 58.000 -0.285 0.000 1.343 69 F CB 0.115 38.928 39.000 -0.311 0.000 1.040 69 F HN -0.075 8.245 8.300 0.044 0.006 0.498 70 G N -0.683 107.852 108.800 -0.442 0.000 2.450 70 G HA2 -0.416 3.325 3.960 -0.365 0.000 0.220 70 G HA3 -0.416 3.082 3.960 -0.769 0.000 0.220 70 G C 1.011 175.664 174.900 -0.411 0.000 1.130 70 G CA 1.748 46.523 45.100 -0.542 0.000 0.760 70 G HN 0.595 8.560 8.290 -0.213 0.197 0.557 71 R N 0.039 120.353 120.500 -0.310 0.000 2.115 71 R HA -0.249 3.982 4.340 -0.183 0.000 0.226 71 R C 2.424 178.569 176.300 -0.258 0.000 1.100 71 R CA 2.403 58.369 56.100 -0.224 0.000 0.980 71 R CB -0.188 30.013 30.300 -0.165 0.000 0.875 71 R HN -0.118 7.964 8.270 -0.280 0.020 0.445 72 A N -1.306 121.304 122.820 -0.349 0.000 2.066 72 A HA -0.077 4.112 4.320 -0.218 0.000 0.218 72 A C -0.253 177.117 177.584 -0.356 0.000 1.157 72 A CA 1.927 53.773 52.037 -0.318 0.000 0.670 72 A CB -0.050 18.752 19.000 -0.329 0.000 0.804 72 A HN -0.331 7.441 8.150 -0.411 0.132 0.453 73 N N -4.360 114.052 118.700 -0.480 0.000 2.636 73 N HA 0.203 4.798 4.740 -0.243 0.000 0.287 73 N C -0.418 174.922 175.510 -0.283 0.000 1.817 73 N CA -0.357 52.472 53.050 -0.368 0.000 0.842 73 N CB 0.291 38.508 38.487 -0.450 0.000 1.353 73 N HN -0.773 7.092 8.380 -0.595 0.159 0.500 74 R N 1.565 121.943 120.500 -0.205 0.000 2.103 74 R HA -0.344 3.993 4.340 -0.109 -0.063 0.242 74 R C 1.720 177.992 176.300 -0.046 0.000 1.142 74 R CA 4.407 60.441 56.100 -0.109 0.000 0.960 74 R CB -0.272 29.982 30.300 -0.076 0.000 0.858 74 R HN -0.656 7.493 8.270 -0.202 0.000 0.439 75 G N -2.413 106.357 108.800 -0.049 0.000 2.479 75 G HA2 -0.204 3.746 3.960 -0.017 0.000 0.220 75 G HA3 -0.204 3.762 3.960 0.010 0.000 0.220 75 G C 0.917 175.825 174.900 0.013 0.000 1.115 75 G CA 1.202 46.296 45.100 -0.010 0.000 0.757 75 G HN 0.186 8.428 8.290 -0.074 0.004 0.560 76 L N 0.230 121.447 121.223 -0.009 0.000 2.095 76 L HA -0.253 4.126 4.340 0.064 0.000 0.204 76 L C 1.713 178.663 176.870 0.134 0.000 1.080 76 L CA 2.163 57.033 54.840 0.049 0.000 0.759 76 L CB -0.164 41.902 42.059 0.012 0.000 0.914 76 L HN 0.120 8.101 8.230 -0.069 0.207 0.439 77 L N -1.651 119.653 121.223 0.136 0.000 2.083 77 L HA -0.456 4.109 4.340 0.375 0.000 0.209 77 L C 2.085 179.087 176.870 0.219 0.000 1.083 77 L CA 3.023 58.019 54.840 0.260 0.000 0.752 77 L CB -0.833 41.387 42.059 0.268 0.000 0.899 77 L HN -0.804 7.376 8.230 0.047 0.079 0.433 78 K N -2.434 118.053 120.400 0.146 0.000 2.209 78 K HA -0.364 4.037 4.320 0.135 0.000 0.204 78 K C 2.299 178.979 176.600 0.132 0.000 1.048 78 K CA 3.166 59.528 56.287 0.126 0.000 0.940 78 K CB -0.623 31.928 32.500 0.085 0.000 0.729 78 K HN -0.418 7.885 8.250 0.109 0.012 0.451 79 D N -1.029 119.454 120.400 0.138 0.000 2.162 79 D HA -0.116 4.587 4.640 0.105 0.000 0.203 79 D C 1.795 178.201 176.300 0.177 0.000 0.967 79 D CA 2.505 56.585 54.000 0.132 0.000 0.840 79 D CB 0.116 40.987 40.800 0.119 0.000 0.972 79 D HN -0.551 7.750 8.370 0.138 0.152 0.482 80 V N -0.050 120.016 119.914 0.253 0.000 2.591 80 V HA -0.255 4.056 4.120 0.318 0.000 0.249 80 V C 1.785 178.107 176.094 0.379 0.000 1.053 80 V CA 2.140 64.656 62.300 0.360 0.000 1.068 80 V CB -0.803 31.320 31.823 0.500 0.000 0.689 80 V HN -0.719 7.536 8.190 0.258 0.089 0.462 81 A N -2.094 120.895 122.820 0.281 0.000 2.178 81 A HA -0.325 4.130 4.320 0.225 0.000 0.218 81 A C 0.916 178.619 177.584 0.198 0.000 1.157 81 A CA 2.765 54.937 52.037 0.226 0.000 0.689 81 A CB -0.653 18.451 19.000 0.173 0.000 0.787 81 A HN 0.361 8.562 8.150 0.257 0.103 0.465 82 K N -3.315 117.188 120.400 0.171 0.000 2.276 82 K HA -0.084 4.296 4.320 0.100 0.000 0.198 82 K C 1.206 177.852 176.600 0.077 0.000 1.052 82 K CA 1.370 57.722 56.287 0.109 0.000 0.984 82 K CB 0.333 32.880 32.500 0.079 0.000 0.836 82 K HN -0.880 7.307 8.250 0.181 0.171 0.490 83 I N -1.626 118.986 120.570 0.070 0.000 2.264 83 I HA -0.360 3.745 4.170 -0.108 0.000 0.248 83 I C 0.444 176.406 176.117 -0.260 0.000 1.111 83 I CA 2.771 63.999 61.300 -0.120 0.000 1.382 83 I CB 0.296 38.174 38.000 -0.203 0.000 1.060 83 I HN -0.799 7.397 8.210 0.140 0.098 0.418 84 F N 0.000 119.937 119.950 -0.022 0.000 2.286 84 F HA 0.000 4.493 4.527 -0.056 0.000 0.279 84 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 84 F CB 0.000 38.946 39.000 -0.091 0.000 1.145 84 F HN 0.000 8.512 8.300 0.369 0.009 0.574