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 1vnd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASDGLPNKKR KRRVLFTKAQ TYELERRFRQ QRYLSAPERE HLASLIRLTP DATA SEQUENCE TQVKIWFQNH RYKTKRAQNE KGYEGHP 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 4.327 4.320 0.012 0.000 0.000 1 A C 0.000 177.598 177.584 0.023 0.000 0.000 1 A CA 0.000 52.047 52.037 0.016 0.000 0.000 1 A CB 0.000 19.011 19.000 0.019 0.000 0.000 2 S N -2.457 113.263 115.700 0.033 0.000 2.527 2 S HA 0.109 4.711 4.470 0.055 -0.099 0.227 2 S C -1.367 173.257 174.600 0.040 0.000 1.059 2 S CA 0.116 58.348 58.200 0.054 0.000 0.919 2 S CB 1.851 65.100 63.200 0.081 0.000 0.805 2 S HN -0.153 8.175 8.310 0.031 0.000 0.500 3 D N 1.138 121.554 120.400 0.027 0.000 2.513 3 D HA 0.224 4.866 4.640 0.004 0.000 0.295 3 D C -1.319 174.983 176.300 0.002 0.000 1.202 3 D CA -0.317 53.692 54.000 0.014 0.000 0.849 3 D CB 0.544 41.359 40.800 0.025 0.000 1.116 3 D HN -0.292 8.093 8.370 0.026 0.000 0.502 4 G N -1.591 107.204 108.800 -0.008 0.000 2.352 4 G HA2 0.015 3.964 3.960 -0.019 0.000 0.305 4 G HA3 0.015 3.972 3.960 -0.006 0.000 0.305 4 G C -2.739 172.152 174.900 -0.014 0.000 1.537 4 G CA -0.181 44.911 45.100 -0.012 0.000 0.959 4 G HN -0.456 7.827 8.290 -0.012 0.000 0.668 5 L N -4.730 116.483 121.223 -0.017 0.000 2.612 5 L HA 0.446 4.779 4.340 -0.010 0.000 0.256 5 L C -1.681 175.180 176.870 -0.015 0.000 0.949 5 L CA -2.970 51.860 54.840 -0.016 0.000 0.867 5 L CB 2.266 44.311 42.059 -0.023 0.000 1.417 5 L HN -0.172 8.047 8.230 -0.018 0.000 0.414 6 P HA 0.340 4.754 4.420 -0.011 0.000 0.214 6 P C -1.784 175.509 177.300 -0.012 0.000 1.849 6 P CA -0.293 62.800 63.100 -0.011 0.000 1.022 6 P CB -1.229 30.467 31.700 -0.007 0.000 1.912 7 N N 1.300 119.990 118.700 -0.016 0.000 2.972 7 N HA 0.157 4.890 4.740 -0.012 0.000 0.262 7 N C -2.091 173.408 175.510 -0.019 0.000 1.478 7 N CA -0.171 52.869 53.050 -0.016 0.000 0.841 7 N CB 3.194 41.670 38.487 -0.017 0.000 1.512 7 N HN -0.594 7.730 8.380 -0.019 0.045 0.548 8 K N 0.666 121.057 120.400 -0.016 0.000 2.656 8 K HA 0.281 4.585 4.320 -0.027 0.000 0.241 8 K C -1.587 175.004 176.600 -0.014 0.000 0.967 8 K CA -0.260 56.016 56.287 -0.018 0.000 0.946 8 K CB -0.704 31.790 32.500 -0.010 0.000 1.164 8 K HN 0.363 8.606 8.250 -0.011 0.000 0.459 9 K N 3.106 123.486 120.400 -0.034 0.000 2.886 9 K HA 0.025 4.348 4.320 0.006 0.000 0.257 9 K C -1.575 174.950 176.600 -0.126 0.000 2.209 9 K CA -0.040 56.227 56.287 -0.034 0.000 1.251 9 K CB 1.161 33.657 32.500 -0.007 0.000 2.489 9 K HN 0.065 8.284 8.250 -0.053 0.000 0.388 10 R N -0.304 120.080 120.500 -0.192 0.000 2.512 10 R HA 0.126 4.309 4.340 -0.261 0.000 0.291 10 R C -2.126 174.056 176.300 -0.196 0.000 1.097 10 R CA -0.557 55.367 56.100 -0.293 0.000 0.940 10 R CB 1.915 31.856 30.300 -0.598 0.000 1.198 10 R HN -0.143 8.040 8.270 -0.144 0.000 0.429 11 K N -2.223 118.089 120.400 -0.147 0.000 3.290 11 K HA -0.292 3.955 4.320 -0.122 0.000 0.269 11 K C -1.437 175.078 176.600 -0.142 0.000 1.170 11 K CA 0.536 56.748 56.287 -0.124 0.000 0.808 11 K CB -1.626 30.827 32.500 -0.079 0.000 1.304 11 K HN 0.448 8.673 8.250 -0.120 -0.047 0.481 12 R N 0.435 120.855 120.500 -0.133 0.000 2.221 12 R HA 0.121 4.407 4.340 -0.090 0.000 0.327 12 R C -0.553 175.665 176.300 -0.136 0.000 1.033 12 R CA -1.092 54.943 56.100 -0.108 0.000 0.887 12 R CB 0.856 31.112 30.300 -0.074 0.000 1.057 12 R HN -0.014 8.179 8.270 -0.127 0.000 0.455 13 R N 4.267 124.694 120.500 -0.122 0.000 2.583 13 R HA -0.005 4.237 4.340 -0.164 0.000 0.268 13 R C -1.595 174.624 176.300 -0.135 0.000 1.101 13 R CA -1.467 54.552 56.100 -0.135 0.000 1.180 13 R CB 0.757 30.992 30.300 -0.110 0.000 1.128 13 R HN 0.140 8.349 8.270 -0.101 0.000 0.568 14 V N -3.282 116.510 119.914 -0.203 0.000 2.709 14 V HA 0.263 4.250 4.120 -0.222 0.000 0.308 14 V C -1.681 174.185 176.094 -0.380 0.000 1.062 14 V CA -1.372 60.723 62.300 -0.343 0.000 0.901 14 V CB 2.222 33.688 31.823 -0.595 0.000 1.003 14 V HN -0.015 8.050 8.190 -0.208 0.000 0.425 15 L N 4.549 125.598 121.223 -0.290 0.000 2.457 15 L HA 0.343 4.586 4.340 -0.161 0.000 0.266 15 L C -1.475 175.420 176.870 0.041 0.000 0.979 15 L CA -0.709 54.053 54.840 -0.131 0.000 0.857 15 L CB 1.054 43.093 42.059 -0.034 0.000 1.213 15 L HN -0.184 7.928 8.230 -0.196 0.000 0.418 16 F N 3.262 123.256 119.950 0.074 0.000 2.470 16 F HA 0.267 4.814 4.527 0.033 0.000 0.329 16 F C 0.387 176.212 175.800 0.042 0.000 1.072 16 F CA -1.994 56.035 58.000 0.048 0.000 0.989 16 F CB 1.589 40.612 39.000 0.038 0.000 1.193 16 F HN 0.019 8.372 8.300 0.088 0.000 0.481 17 T N 2.134 116.817 114.554 0.215 0.000 2.888 17 T HA 0.238 4.658 4.350 0.116 0.000 0.283 17 T C 0.087 174.843 174.700 0.093 0.000 1.013 17 T CA -0.970 61.200 62.100 0.117 0.000 0.938 17 T CB 1.363 70.274 68.868 0.072 0.000 1.298 17 T HN -0.104 8.252 8.240 0.193 0.000 0.580 18 K N 0.145 120.581 120.400 0.059 0.000 2.432 18 K HA -0.046 4.325 4.320 0.085 0.000 0.196 18 K C 0.657 177.287 176.600 0.050 0.000 1.038 18 K CA 1.684 58.002 56.287 0.053 0.000 0.986 18 K CB -0.239 32.270 32.500 0.016 0.000 0.782 18 K HN 0.220 8.497 8.250 0.044 0.000 0.485 19 A N -1.176 121.664 122.820 0.033 0.000 1.903 19 A HA -0.067 4.295 4.320 0.070 0.000 0.213 19 A C 1.475 179.091 177.584 0.054 0.000 1.185 19 A CA 2.039 54.103 52.037 0.045 0.000 0.628 19 A CB 0.062 19.061 19.000 -0.002 0.000 0.830 19 A HN -0.161 7.969 8.150 0.017 0.030 0.446 20 Q N -1.783 118.007 119.800 -0.017 0.000 2.096 20 Q HA -0.214 4.019 4.340 -0.180 0.000 0.197 20 Q C 2.500 178.452 176.000 -0.080 0.000 0.964 20 Q CA 2.428 58.156 55.803 -0.125 0.000 0.838 20 Q CB 0.128 28.716 28.738 -0.250 0.000 0.906 20 Q HN -0.284 7.982 8.270 -0.007 0.000 0.444 21 T N -1.186 113.402 114.554 0.056 0.000 2.951 21 T HA -0.236 4.145 4.350 0.053 0.000 0.268 21 T C 1.391 176.147 174.700 0.094 0.000 1.073 21 T CA 3.409 65.567 62.100 0.097 0.000 1.134 21 T CB -0.187 68.787 68.868 0.177 0.000 0.884 21 T HN 0.064 8.361 8.240 0.095 0.000 0.479 22 Y N 3.035 123.328 120.300 -0.011 0.000 2.133 22 Y HA -0.309 4.255 4.550 0.024 0.000 0.287 22 Y C 1.132 177.023 175.900 -0.015 0.000 1.134 22 Y CA 3.083 61.182 58.100 -0.001 0.000 1.133 22 Y CB 0.127 38.585 38.460 -0.003 0.000 0.987 22 Y HN -0.599 7.783 8.280 0.215 0.027 0.502 23 E N -2.065 118.057 120.200 -0.129 0.000 2.107 23 E HA -0.267 3.882 4.350 -0.334 0.000 0.191 23 E C 2.739 179.238 176.600 -0.167 0.000 0.982 23 E CA 2.410 58.689 56.400 -0.202 0.000 0.809 23 E CB -0.343 29.296 29.700 -0.102 0.000 0.756 23 E HN -0.668 7.711 8.360 0.032 0.000 0.459 24 L N -1.276 119.803 121.223 -0.240 0.000 2.072 24 L HA -0.263 3.999 4.340 -0.131 0.000 0.205 24 L C 2.456 179.206 176.870 -0.200 0.000 1.079 24 L CA 2.917 57.512 54.840 -0.409 0.000 0.752 24 L CB -0.177 41.132 42.059 -1.250 0.000 0.906 24 L HN -0.635 7.441 8.230 -0.256 0.000 0.436 25 E N -2.593 117.564 120.200 -0.070 0.000 2.152 25 E HA -0.328 4.199 4.350 0.295 0.000 0.192 25 E C 1.890 178.572 176.600 0.137 0.000 0.983 25 E CA 2.680 59.167 56.400 0.144 0.000 0.818 25 E CB -0.163 29.621 29.700 0.140 0.000 0.758 25 E HN -0.653 7.639 8.360 -0.113 0.000 0.467 26 R N -2.762 117.725 120.500 -0.020 0.000 2.153 26 R HA -0.176 4.146 4.340 -0.029 0.000 0.218 26 R C 2.381 178.679 176.300 -0.003 0.000 1.072 26 R CA 2.551 58.607 56.100 -0.074 0.000 0.990 26 R CB -0.206 29.916 30.300 -0.296 0.000 0.889 26 R HN -0.664 7.535 8.270 -0.120 0.000 0.452 27 R N -1.432 119.110 120.500 0.069 0.000 2.153 27 R HA -0.109 4.252 4.340 0.035 0.000 0.218 27 R C 1.904 178.375 176.300 0.285 0.000 1.072 27 R CA 0.993 57.171 56.100 0.130 0.000 0.990 27 R CB -0.831 29.533 30.300 0.108 0.000 0.889 27 R HN -0.568 7.737 8.270 0.058 0.000 0.452 28 F N -0.111 120.005 119.950 0.277 0.000 2.502 28 F HA -0.102 4.684 4.527 0.431 0.000 0.298 28 F C 0.839 176.737 175.800 0.162 0.000 1.111 28 F CA 1.806 59.980 58.000 0.289 0.000 1.445 28 F CB 0.413 39.550 39.000 0.227 0.000 1.081 28 F HN -0.711 7.787 8.300 0.483 0.092 0.558 29 R N -2.614 117.927 120.500 0.069 0.000 2.066 29 R HA -0.082 4.227 4.340 -0.052 0.000 0.224 29 R C 1.433 177.695 176.300 -0.062 0.000 1.122 29 R CA 1.551 57.646 56.100 -0.009 0.000 0.974 29 R CB -0.627 29.698 30.300 0.042 0.000 0.871 29 R HN -0.581 7.741 8.270 0.145 0.035 0.435 30 Q N -1.911 117.862 119.800 -0.046 0.000 2.376 30 Q HA -0.010 4.292 4.340 -0.063 0.000 0.206 30 Q C -0.117 175.822 176.000 -0.103 0.000 0.921 30 Q CA 0.973 56.737 55.803 -0.065 0.000 0.911 30 Q CB 1.125 29.833 28.738 -0.050 0.000 1.032 30 Q HN -0.208 8.052 8.270 -0.017 0.000 0.510 31 Q N -2.712 117.023 119.800 -0.108 0.000 2.552 31 Q HA 0.358 4.562 4.340 -0.227 0.000 0.289 31 Q C -0.515 175.393 176.000 -0.153 0.000 1.097 31 Q CA -1.483 54.220 55.803 -0.167 0.000 0.812 31 Q CB 2.368 31.006 28.738 -0.167 0.000 1.460 31 Q HN -0.460 7.772 8.270 -0.064 0.000 0.452 32 R N -1.969 118.423 120.500 -0.179 0.000 2.164 32 R HA -0.012 4.324 4.340 -0.006 0.000 0.198 32 R C -0.637 175.801 176.300 0.231 0.000 1.028 32 R CA 0.515 56.625 56.100 0.017 0.000 1.083 32 R CB 1.084 31.443 30.300 0.098 0.000 1.026 32 R HN 0.347 8.396 8.270 -0.368 0.000 0.514 33 Y N -3.059 117.279 120.300 0.063 0.000 2.562 33 Y HA 0.261 4.822 4.550 0.018 0.000 0.345 33 Y C -2.609 173.237 175.900 -0.089 0.000 1.045 33 Y CA -1.655 56.451 58.100 0.010 0.000 1.028 33 Y CB 1.827 40.313 38.460 0.043 0.000 1.297 33 Y HN -0.604 7.408 8.280 -0.446 0.000 0.463 34 L N -1.602 119.645 121.223 0.039 0.000 2.562 34 L HA 0.493 4.929 4.340 -0.022 -0.109 0.266 34 L C -1.120 175.757 176.870 0.011 0.000 0.949 34 L CA -1.829 52.974 54.840 -0.062 0.000 0.879 34 L CB 1.349 43.271 42.059 -0.228 0.000 1.278 34 L HN -0.027 8.252 8.230 0.081 0.000 0.404 35 S N 2.484 118.216 115.700 0.053 0.000 2.632 35 S HA 0.114 4.616 4.470 0.053 0.000 0.267 35 S C 1.146 175.755 174.600 0.015 0.000 1.276 35 S CA -1.039 57.190 58.200 0.047 0.000 0.998 35 S CB 2.127 65.364 63.200 0.060 0.000 0.953 35 S HN -0.188 8.289 8.310 0.058 -0.132 0.547 36 A N 1.247 124.078 122.820 0.018 0.000 1.948 36 A HA -0.121 4.210 4.320 0.018 0.000 0.220 36 A C -0.054 177.541 177.584 0.018 0.000 1.177 36 A CA 4.015 56.063 52.037 0.018 0.000 0.636 36 A CB -2.368 16.644 19.000 0.019 0.000 0.815 36 A HN 0.737 8.900 8.150 0.022 0.000 0.449 37 P HA -0.158 4.276 4.420 0.024 0.000 0.221 37 P C 0.324 177.627 177.300 0.005 0.000 1.150 37 P CA 1.962 65.067 63.100 0.009 0.000 0.800 37 P CB -0.289 31.405 31.700 -0.010 0.000 0.787 38 E N -5.697 114.496 120.200 -0.011 0.000 2.431 38 E HA 0.033 4.366 4.350 -0.028 0.000 0.200 38 E C 1.255 177.857 176.600 0.003 0.000 0.995 38 E CA 0.430 56.816 56.400 -0.023 0.000 0.915 38 E CB -0.134 29.526 29.700 -0.068 0.000 0.930 38 E HN -0.269 8.084 8.360 -0.012 0.000 0.496 39 R N 0.297 120.793 120.500 -0.006 0.000 2.100 39 R HA -0.152 4.151 4.340 -0.062 0.000 0.220 39 R C 1.933 178.236 176.300 0.005 0.000 1.091 39 R CA 2.965 59.050 56.100 -0.026 0.000 0.986 39 R CB 0.247 30.526 30.300 -0.033 0.000 0.888 39 R HN -0.167 8.101 8.270 -0.003 0.000 0.444 40 E N -1.781 118.437 120.200 0.030 0.000 2.285 40 E HA -0.190 4.168 4.350 0.012 0.000 0.194 40 E C 1.566 178.186 176.600 0.033 0.000 0.997 40 E CA 2.558 58.976 56.400 0.029 0.000 0.845 40 E CB -0.740 28.978 29.700 0.031 0.000 0.782 40 E HN -0.704 7.677 8.360 0.035 0.000 0.491 41 H N -0.378 118.674 119.070 -0.031 0.000 2.482 41 H HA -0.021 4.519 4.556 -0.027 0.000 0.286 41 H C 1.994 177.297 175.328 -0.040 0.000 1.017 41 H CA 2.846 58.875 56.048 -0.032 0.000 1.322 41 H CB 0.567 30.311 29.762 -0.030 0.000 1.426 41 H HN -0.159 8.185 8.280 0.160 0.032 0.546 42 L N -0.953 120.306 121.223 0.060 0.000 2.179 42 L HA -0.111 4.236 4.340 0.011 0.000 0.208 42 L C 1.112 177.950 176.870 -0.053 0.000 1.096 42 L CA 2.388 57.226 54.840 -0.003 0.000 0.779 42 L CB -0.740 41.303 42.059 -0.027 0.000 0.922 42 L HN -0.614 7.565 8.230 0.072 0.095 0.443 43 A N -2.158 120.631 122.820 -0.051 0.000 2.021 43 A HA -0.189 4.081 4.320 -0.084 0.000 0.216 43 A C 1.498 179.033 177.584 -0.082 0.000 1.163 43 A CA 2.470 54.468 52.037 -0.065 0.000 0.676 43 A CB -0.553 18.426 19.000 -0.035 0.000 0.818 43 A HN -0.370 7.669 8.150 -0.028 0.094 0.453 44 S N -1.743 113.897 115.700 -0.101 0.000 2.458 44 S HA -0.132 4.279 4.470 -0.100 0.000 0.223 44 S C 0.799 175.311 174.600 -0.146 0.000 1.019 44 S CA 3.318 61.441 58.200 -0.129 0.000 0.937 44 S CB 0.285 63.382 63.200 -0.172 0.000 0.788 44 S HN -0.584 7.666 8.310 -0.100 0.000 0.511 45 L N -0.358 120.774 121.223 -0.151 0.000 2.131 45 L HA -0.132 4.133 4.340 -0.126 0.000 0.206 45 L C 0.888 177.709 176.870 -0.082 0.000 1.087 45 L CA 2.351 57.122 54.840 -0.115 0.000 0.767 45 L CB 0.198 42.213 42.059 -0.074 0.000 0.917 45 L HN -0.680 7.461 8.230 -0.149 0.000 0.441 46 I N -7.204 113.312 120.570 -0.091 0.000 3.708 46 I HA 0.024 4.147 4.170 -0.079 0.000 0.302 46 I C -0.167 175.880 176.117 -0.117 0.000 1.255 46 I CA -0.064 61.176 61.300 -0.100 0.000 1.362 46 I CB 1.626 39.553 38.000 -0.121 0.000 1.100 46 I HN -0.591 7.561 8.210 -0.097 0.000 0.434 47 R N -0.221 120.212 120.500 -0.111 0.000 2.926 47 R HA -0.317 4.028 4.340 -0.086 -0.056 0.276 47 R C -1.993 174.235 176.300 -0.120 0.000 0.997 47 R CA 0.594 56.634 56.100 -0.100 0.000 0.652 47 R CB -2.455 27.796 30.300 -0.082 0.000 1.413 47 R HN -0.490 7.717 8.270 -0.105 0.000 0.405 48 L N -1.844 119.311 121.223 -0.115 0.000 2.223 48 L HA 0.369 4.653 4.340 -0.094 0.000 0.243 48 L C -1.401 175.439 176.870 -0.050 0.000 1.105 48 L CA -1.852 52.924 54.840 -0.106 0.000 0.943 48 L CB 4.582 46.535 42.059 -0.177 0.000 1.542 48 L HN 0.040 8.210 8.230 -0.101 0.000 0.437 49 T N -3.053 111.493 114.554 -0.013 0.000 2.909 49 T HA 0.463 4.816 4.350 0.004 0.000 0.286 49 T C -0.717 174.001 174.700 0.031 0.000 1.002 49 T CA -2.929 59.180 62.100 0.015 0.000 1.074 49 T CB 0.556 69.445 68.868 0.035 0.000 0.984 49 T HN -0.187 8.297 8.240 -0.004 -0.246 0.495 50 P HA -0.085 4.362 4.420 0.044 0.000 0.221 50 P C 1.011 178.356 177.300 0.075 0.000 1.145 50 P CA 2.158 65.286 63.100 0.047 0.000 0.795 50 P CB 0.187 31.909 31.700 0.036 0.000 0.775 51 T N -3.979 110.622 114.554 0.079 0.000 3.035 51 T HA -0.022 4.385 4.350 0.094 0.000 0.259 51 T C 1.146 175.924 174.700 0.130 0.000 1.078 51 T CA 2.822 64.978 62.100 0.093 0.000 1.132 51 T CB -0.348 68.562 68.868 0.071 0.000 0.900 51 T HN 0.050 8.295 8.240 0.066 0.034 0.480 52 Q N 0.935 120.825 119.800 0.150 0.000 2.212 52 Q HA -0.082 4.387 4.340 0.215 0.000 0.199 52 Q C 2.026 178.206 176.000 0.300 0.000 0.950 52 Q CA 2.657 58.594 55.803 0.224 0.000 0.863 52 Q CB -0.308 28.583 28.738 0.256 0.000 0.944 52 Q HN -0.656 7.688 8.270 0.123 0.000 0.465 53 V N 1.942 121.995 119.914 0.232 0.000 2.358 53 V HA -0.321 4.002 4.120 0.338 0.000 0.246 53 V C 1.212 177.539 176.094 0.388 0.000 1.047 53 V CA 2.888 65.354 62.300 0.277 0.000 1.035 53 V CB -0.377 31.528 31.823 0.138 0.000 0.658 53 V HN -0.545 7.740 8.190 0.158 0.000 0.452 54 K N -1.034 119.527 120.400 0.269 0.000 2.032 54 K HA -0.261 4.221 4.320 0.269 0.000 0.209 54 K C 2.555 179.331 176.600 0.292 0.000 1.048 54 K CA 2.957 59.397 56.287 0.255 0.000 0.927 54 K CB -0.144 32.451 32.500 0.159 0.000 0.712 54 K HN -0.776 7.592 8.250 0.196 0.000 0.441 55 I N -3.690 117.029 120.570 0.249 0.000 3.428 55 I HA -0.181 4.091 4.170 0.170 0.000 0.286 55 I C 1.506 177.756 176.117 0.222 0.000 1.287 55 I CA 1.598 63.014 61.300 0.194 0.000 1.396 55 I CB -0.655 37.413 38.000 0.114 0.000 1.062 55 I HN -0.778 7.567 8.210 0.225 0.000 0.471 56 W N 2.991 124.385 121.300 0.156 0.000 2.409 56 W HA -0.340 4.367 4.660 0.079 0.000 0.299 56 W C 0.870 177.381 176.519 -0.014 0.000 1.203 56 W CA 4.437 61.837 57.345 0.092 0.000 1.298 56 W CB 0.684 30.205 29.460 0.102 0.000 1.127 56 W HN -0.596 7.786 8.180 0.511 0.104 0.528 57 F N -4.342 115.884 119.950 0.461 0.000 2.558 57 F HA -0.253 4.538 4.527 0.439 0.000 0.298 57 F C 1.903 177.867 175.800 0.274 0.000 1.119 57 F CA 3.288 61.529 58.000 0.402 0.000 1.451 57 F CB 0.144 39.385 39.000 0.401 0.000 1.091 57 F HN -0.695 8.081 8.300 0.793 0.000 0.563 58 Q N -1.069 118.909 119.800 0.296 0.000 2.137 58 Q HA -0.235 4.255 4.340 0.250 0.000 0.198 58 Q C 1.171 177.227 176.000 0.094 0.000 0.960 58 Q CA 2.512 58.433 55.803 0.197 0.000 0.847 58 Q CB 0.159 28.980 28.738 0.139 0.000 0.915 58 Q HN -0.509 7.917 8.270 0.309 0.029 0.448 59 N N -3.885 114.781 118.700 -0.058 0.000 2.424 59 N HA -0.032 4.547 4.740 -0.269 0.000 0.178 59 N C 0.518 175.816 175.510 -0.354 0.000 1.060 59 N CA 1.383 54.294 53.050 -0.232 0.000 0.901 59 N CB 0.281 38.591 38.487 -0.296 0.000 0.979 59 N HN -0.688 7.668 8.380 -0.040 0.000 0.451 60 H N -2.053 116.737 119.070 -0.467 0.000 2.482 60 H HA -0.090 4.039 4.556 -0.712 0.000 0.286 60 H C 0.587 175.794 175.328 -0.202 0.000 1.017 60 H CA 2.967 58.606 56.048 -0.681 0.000 1.322 60 H CB 0.589 29.450 29.762 -1.502 0.000 1.426 60 H HN -0.742 7.390 8.280 -0.246 0.000 0.546 61 R N -0.000 120.607 120.500 0.180 0.000 4.609 61 R HA -0.004 4.528 4.340 0.321 0.000 0.235 61 R C 0.320 176.713 176.300 0.155 0.000 1.836 61 R CA 0.083 56.342 56.100 0.265 0.000 1.564 61 R CB -1.573 28.912 30.300 0.308 0.000 1.382 61 R HN -0.500 7.875 8.270 0.176 0.000 0.776 62 Y N 2.035 122.295 120.300 -0.066 0.000 2.779 62 Y HA -0.028 4.488 4.550 -0.057 0.000 0.271 62 Y C -2.030 173.793 175.900 -0.129 0.000 0.940 62 Y CA 0.131 58.172 58.100 -0.099 0.000 1.112 62 Y CB 1.134 39.507 38.460 -0.144 0.000 1.200 62 Y HN -0.378 7.890 8.280 0.057 0.046 0.643 63 K N -2.853 117.491 120.400 -0.094 0.000 3.150 63 K HA -0.384 3.899 4.320 -0.062 0.000 0.267 63 K C -1.283 175.265 176.600 -0.086 0.000 1.028 63 K CA 1.210 57.445 56.287 -0.087 0.000 0.753 63 K CB -2.182 30.249 32.500 -0.115 0.000 1.288 63 K HN -0.036 8.161 8.250 -0.088 0.000 0.473 64 T N -2.188 112.303 114.554 -0.105 0.000 3.067 64 T HA -0.030 4.334 4.350 -0.268 -0.176 0.257 64 T C 1.333 175.888 174.700 -0.242 0.000 1.105 64 T CA 1.734 63.695 62.100 -0.231 0.000 1.104 64 T CB 0.344 69.011 68.868 -0.335 0.000 0.925 64 T HN 0.277 8.475 8.240 -0.070 0.000 0.498 65 K N 2.177 122.550 120.400 -0.045 0.000 3.192 65 K HA 0.034 4.502 4.320 0.247 0.000 0.269 65 K C -1.083 175.588 176.600 0.117 0.000 1.270 65 K CA -0.388 55.958 56.287 0.098 0.000 1.249 65 K CB -2.679 29.871 32.500 0.083 0.000 1.528 65 K HN 0.115 8.349 8.250 -0.027 0.000 0.360 66 R N -4.568 116.018 120.500 0.143 0.000 2.829 66 R HA 0.058 4.503 4.340 0.174 0.000 0.284 66 R C -2.262 174.088 176.300 0.084 0.000 1.006 66 R CA -0.454 55.721 56.100 0.124 0.000 0.844 66 R CB 0.317 30.633 30.300 0.026 0.000 1.309 66 R HN -0.582 7.627 8.270 0.047 0.088 0.494 67 A N -1.647 121.204 122.820 0.052 0.000 2.327 67 A HA 0.121 4.438 4.320 -0.005 0.000 0.228 67 A C 0.366 177.852 177.584 -0.163 0.000 1.275 67 A CA 0.240 52.267 52.037 -0.017 0.000 0.875 67 A CB 0.068 19.091 19.000 0.039 0.000 0.925 67 A HN 0.366 8.546 8.150 0.050 0.000 0.493 68 Q N -0.924 118.792 119.800 -0.141 0.000 2.681 68 Q HA -0.042 4.177 4.340 -0.202 0.000 0.222 68 Q C -1.828 174.064 176.000 -0.180 0.000 1.258 68 Q CA -0.888 54.818 55.803 -0.161 0.000 1.014 68 Q CB -0.961 27.720 28.738 -0.095 0.000 1.384 68 Q HN -0.118 8.012 8.270 -0.089 0.087 0.570 69 N N 1.185 119.701 118.700 -0.307 0.000 2.711 69 N HA 0.136 4.846 4.740 -0.049 0.000 0.263 69 N C -0.247 175.040 175.510 -0.372 0.000 1.667 69 N CA -0.290 52.602 53.050 -0.263 0.000 0.785 69 N CB 0.899 39.190 38.487 -0.328 0.000 1.231 69 N HN -0.606 7.469 8.380 -0.451 0.034 0.503 70 E N 1.134 121.235 120.200 -0.166 0.000 2.035 70 E HA -0.291 3.916 4.350 -0.238 0.000 0.204 70 E C 0.019 176.559 176.600 -0.100 0.000 1.025 70 E CA 1.971 58.295 56.400 -0.126 0.000 0.835 70 E CB -0.078 29.613 29.700 -0.016 0.000 0.764 70 E HN 0.156 8.467 8.360 -0.082 0.000 0.457 71 K N 0.873 121.188 120.400 -0.142 0.000 2.358 71 K HA 0.071 4.332 4.320 -0.098 0.000 0.260 71 K C -0.809 175.491 176.600 -0.501 0.000 0.956 71 K CA -0.648 55.509 56.287 -0.217 0.000 0.834 71 K CB 0.846 33.271 32.500 -0.125 0.000 1.102 71 K HN -0.409 7.768 8.250 -0.122 0.000 0.431 72 G N 4.664 113.309 108.800 -0.258 0.000 2.851 72 G HA2 -0.323 3.545 3.960 -0.154 0.000 0.272 72 G HA3 -0.323 3.535 3.960 -0.375 -0.123 0.272 72 G C -2.370 172.422 174.900 -0.181 0.000 1.100 72 G CA -0.172 44.774 45.100 -0.256 0.000 1.197 72 G HN 0.294 8.518 8.290 -0.109 0.000 0.561 73 Y N -3.004 117.142 120.300 -0.255 0.000 2.322 73 Y HA 0.273 4.649 4.550 -0.289 0.000 0.324 73 Y C -2.704 173.092 175.900 -0.173 0.000 1.027 73 Y CA -3.505 54.455 58.100 -0.234 0.000 1.179 73 Y CB 1.089 39.422 38.460 -0.211 0.000 1.136 73 Y HN -0.640 7.695 8.280 0.093 0.000 0.449 74 E N 6.616 126.681 120.200 -0.225 0.000 2.884 74 E HA 0.230 4.523 4.350 -0.296 -0.120 0.221 74 E C -0.150 176.319 176.600 -0.218 0.000 1.137 74 E CA -1.452 54.801 56.400 -0.245 0.000 1.160 74 E CB -0.133 29.459 29.700 -0.180 0.000 1.385 74 E HN 0.300 8.554 8.360 -0.177 0.000 0.442 75 G N 2.923 111.572 108.800 -0.252 0.000 3.597 75 G HA2 -0.349 3.624 3.960 -0.144 0.000 0.256 75 G HA3 -0.349 3.559 3.960 -0.087 0.000 0.256 75 G C -1.669 173.252 174.900 0.036 0.000 1.792 75 G CA -0.010 45.018 45.100 -0.120 0.000 1.219 75 G HN -0.214 7.815 8.290 -0.436 0.000 0.577 76 H N 4.332 123.358 119.070 -0.072 0.000 2.852 76 H HA 0.503 5.066 4.556 0.013 0.000 0.274 76 H C -2.740 172.474 175.328 -0.189 0.000 1.321 76 H CA -2.573 53.440 56.048 -0.059 0.000 1.582 76 H CB 1.509 31.251 29.762 -0.034 0.000 1.699 76 H HN 0.067 8.360 8.280 0.023 0.000 0.546 77 P HA 0.000 4.082 4.420 -0.563 0.000 0.000 77 P CA 0.000 62.621 63.100 -0.798 0.000 0.000 77 P CB 0.000 31.222 31.700 -0.796 0.000 0.000