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 1pfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYNVKLITP DGEVEFKCDD DVYVLDQAEE EGIDIPYSCR AGSCSSCAGK DATA SEQUENCE VVSGSIDQSD QSFLDDEQMD AGYVLTCHAY PTSDVVIETH KEEEIV 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 4.084 4.320 -0.394 0.000 0.244 1 A C 0.000 177.136 177.584 -0.747 0.000 1.274 1 A CA 0.000 51.666 52.037 -0.618 0.000 0.836 1 A CB 0.000 18.813 19.000 -0.311 0.000 0.831 2 T N 0.635 114.802 114.554 -0.644 0.000 3.102 2 T HA -0.514 3.820 4.350 -0.257 -0.138 0.447 2 T C -0.932 173.576 174.700 -0.320 0.000 0.772 2 T CA 1.519 63.400 62.100 -0.365 0.000 2.328 2 T CB -1.452 67.293 68.868 -0.204 0.000 1.672 2 T HN 0.156 8.345 8.240 -0.550 -0.279 0.625 3 Y N 2.131 122.376 120.300 -0.092 0.000 2.403 3 Y HA 0.057 4.560 4.550 -0.077 0.000 0.323 3 Y C -0.075 175.721 175.900 -0.173 0.000 1.226 3 Y CA -1.623 56.415 58.100 -0.104 0.000 1.235 3 Y CB 2.180 40.592 38.460 -0.080 0.000 1.248 3 Y HN -0.086 8.125 8.280 -0.115 0.000 0.489 4 N N 1.219 119.951 118.700 0.053 0.000 2.508 4 N HA 0.021 4.818 4.740 -0.115 -0.125 0.253 4 N C -0.571 174.882 175.510 -0.095 0.000 1.145 4 N CA 0.262 53.278 53.050 -0.055 0.000 0.973 4 N CB -0.327 38.155 38.487 -0.009 0.000 1.305 4 N HN 0.311 8.770 8.380 0.132 0.000 0.506 5 V N 7.078 126.847 119.914 -0.241 0.000 2.432 5 V HA 0.126 4.395 4.120 -0.075 -0.194 0.271 5 V C -1.057 175.028 176.094 -0.014 0.000 1.046 5 V CA -0.368 61.831 62.300 -0.167 0.000 0.945 5 V CB 0.629 32.279 31.823 -0.287 0.000 0.992 5 V HN 0.724 8.645 8.190 -0.448 0.000 0.471 6 K N 8.095 128.527 120.400 0.054 0.000 2.234 6 K HA 0.179 4.587 4.320 0.146 0.000 0.282 6 K C -1.905 174.786 176.600 0.152 0.000 1.039 6 K CA -1.042 55.311 56.287 0.110 0.000 0.928 6 K CB 1.463 33.999 32.500 0.060 0.000 1.039 6 K HN 0.557 8.822 8.250 0.026 0.000 0.470 7 L N 6.561 127.898 121.223 0.189 0.000 2.301 7 L HA 0.474 5.085 4.340 0.134 -0.190 0.278 7 L C -0.449 176.473 176.870 0.086 0.000 1.022 7 L CA -1.706 53.222 54.840 0.148 0.000 0.854 7 L CB 0.785 42.939 42.059 0.159 0.000 1.226 7 L HN -0.121 8.127 8.230 0.213 0.109 0.429 8 I N 7.108 127.714 120.570 0.060 0.000 2.460 8 I HA -0.131 4.049 4.170 0.016 0.000 0.297 8 I C -0.567 175.546 176.117 -0.005 0.000 1.139 8 I CA 0.863 62.177 61.300 0.023 0.000 1.340 8 I CB -1.401 36.609 38.000 0.018 0.000 1.444 8 I HN 0.977 9.112 8.210 0.068 0.115 0.557 9 T N 5.889 120.416 114.554 -0.045 0.000 2.918 9 T HA 0.656 4.858 4.350 -0.247 0.000 0.283 9 T C 0.055 174.630 174.700 -0.208 0.000 1.001 9 T CA -3.098 58.897 62.100 -0.176 0.000 1.041 9 T CB 0.196 68.990 68.868 -0.124 0.000 1.028 9 T HN -0.326 7.964 8.240 -0.019 -0.062 0.511 10 P HA -0.143 4.191 4.420 -0.143 0.000 0.216 10 P C -0.094 177.133 177.300 -0.122 0.000 1.150 10 P CA 2.435 65.410 63.100 -0.209 0.000 0.843 10 P CB -0.147 31.410 31.700 -0.239 0.000 0.787 11 D N -3.519 116.808 120.400 -0.122 0.000 2.190 11 D HA -0.155 4.457 4.640 -0.045 0.000 0.200 11 D C 0.543 176.818 176.300 -0.041 0.000 0.992 11 D CA 1.346 55.309 54.000 -0.061 0.000 0.854 11 D CB 0.095 40.866 40.800 -0.047 0.000 0.936 11 D HN -0.174 8.068 8.370 -0.183 0.018 0.462 12 G N -2.001 106.771 108.800 -0.046 0.000 2.932 12 G HA2 -0.307 3.678 3.960 -0.030 0.000 0.180 12 G HA3 -0.307 3.642 3.960 -0.019 0.000 0.180 12 G C -1.325 173.568 174.900 -0.011 0.000 1.072 12 G CA -0.692 44.392 45.100 -0.026 0.000 0.997 12 G HN -0.371 7.691 8.290 -0.072 0.185 0.541 13 E N -1.782 118.411 120.200 -0.011 0.000 7.832 13 E HA -0.448 4.191 4.350 0.020 -0.278 0.464 13 E C -1.187 175.432 176.600 0.030 0.000 0.594 13 E CA 0.718 57.127 56.400 0.015 0.000 1.043 13 E CB 0.276 29.990 29.700 0.023 0.000 0.978 13 E HN -0.404 7.999 8.360 -0.029 -0.060 0.263 14 V N -3.773 116.177 119.914 0.061 0.000 2.454 14 V HA 0.434 4.598 4.120 0.073 0.000 0.267 14 V C -0.861 175.344 176.094 0.186 0.000 0.993 14 V CA -1.893 60.459 62.300 0.086 0.000 0.836 14 V CB 1.041 32.884 31.823 0.034 0.000 1.055 14 V HN 0.668 8.790 8.190 0.074 0.112 0.452 15 E N 7.700 127.996 120.200 0.160 0.000 2.376 15 E HA 0.097 4.772 4.350 0.206 -0.201 0.266 15 E C -0.542 176.217 176.600 0.264 0.000 1.009 15 E CA 1.146 57.654 56.400 0.179 0.000 0.902 15 E CB 0.702 30.455 29.700 0.088 0.000 0.972 15 E HN 0.071 8.495 8.360 0.108 0.000 0.439 16 F N 0.777 120.745 119.950 0.031 0.000 2.711 16 F HA 0.329 4.871 4.527 0.025 0.000 0.313 16 F C -3.113 172.713 175.800 0.042 0.000 1.141 16 F CA -2.131 55.887 58.000 0.031 0.000 0.941 16 F CB 2.294 41.310 39.000 0.027 0.000 1.349 16 F HN 0.635 9.007 8.300 0.119 0.000 0.464 17 K N 1.508 121.753 120.400 -0.258 0.000 2.234 17 K HA 0.663 5.003 4.320 -0.346 -0.227 0.277 17 K C -0.390 175.988 176.600 -0.371 0.000 1.038 17 K CA -0.977 55.133 56.287 -0.295 0.000 0.888 17 K CB 0.664 33.115 32.500 -0.081 0.000 1.091 17 K HN 0.546 9.324 8.250 0.127 -0.452 0.467 18 C N 6.188 125.237 119.300 -0.418 0.000 2.364 18 C HA 0.198 4.653 4.460 -0.008 0.000 0.324 18 C C -1.997 172.967 174.990 -0.043 0.000 1.234 18 C CA -1.769 57.136 59.018 -0.187 0.000 1.417 18 C CB 3.355 30.933 27.740 -0.269 0.000 2.101 18 C HN 1.031 9.032 8.230 -0.381 0.000 0.466 19 D N 8.195 128.596 120.400 0.002 0.000 2.414 19 D HA -0.106 4.467 4.640 -0.112 0.000 0.242 19 D C 0.361 176.709 176.300 0.079 0.000 1.129 19 D CA 0.950 54.941 54.000 -0.016 0.000 0.885 19 D CB 0.858 41.653 40.800 -0.008 0.000 1.198 19 D HN 0.401 8.789 8.370 0.031 0.000 0.437 20 D N -1.370 119.060 120.400 0.050 0.000 2.265 20 D HA -0.252 4.753 4.640 0.277 -0.198 0.208 20 D C -0.019 176.363 176.300 0.137 0.000 0.977 20 D CA 2.293 56.386 54.000 0.154 0.000 0.871 20 D CB -0.375 40.491 40.800 0.110 0.000 0.925 20 D HN 0.490 8.804 8.370 -0.094 0.000 0.485 21 D N -1.135 119.309 120.400 0.073 0.000 2.463 21 D HA 0.142 4.699 4.640 -0.138 0.000 0.224 21 D C -1.394 174.998 176.300 0.152 0.000 1.174 21 D CA -0.304 53.707 54.000 0.019 0.000 0.829 21 D CB 0.081 40.848 40.800 -0.055 0.000 0.993 21 D HN -0.285 8.059 8.370 0.037 0.048 0.497 22 V N -1.405 118.649 119.914 0.233 0.000 3.040 22 V HA 0.292 4.405 4.120 -0.012 0.000 0.312 22 V C -2.522 173.563 176.094 -0.015 0.000 1.115 22 V CA -2.866 59.484 62.300 0.084 0.000 0.998 22 V CB 3.388 35.255 31.823 0.073 0.000 1.042 22 V HN -0.232 7.964 8.190 0.276 0.160 0.433 23 Y N 2.194 122.430 120.300 -0.107 0.000 2.346 23 Y HA 0.251 4.742 4.550 -0.473 -0.225 0.330 23 Y C 1.630 177.507 175.900 -0.039 0.000 1.178 23 Y CA -1.304 56.648 58.100 -0.246 0.000 1.331 23 Y CB 0.481 38.775 38.460 -0.276 0.000 1.253 23 Y HN 0.115 8.367 8.280 -0.045 0.000 0.529 24 V N 4.774 124.795 119.914 0.177 0.000 1.909 24 V HA -0.222 4.164 4.120 0.444 0.000 0.253 24 V C -1.530 174.634 176.094 0.117 0.000 1.734 24 V CA 1.229 63.682 62.300 0.255 0.000 1.661 24 V CB -3.244 28.723 31.823 0.240 0.000 1.552 24 V HN 0.490 8.753 8.190 0.122 0.000 0.506 25 L N 0.399 121.654 121.223 0.053 0.000 1.362 25 L HA 0.096 4.355 4.340 -0.135 0.000 0.100 25 L C -0.619 176.199 176.870 -0.087 0.000 1.446 25 L CA 2.930 57.723 54.840 -0.078 0.000 1.142 25 L CB 0.879 42.873 42.059 -0.108 0.000 2.348 25 L HN 0.085 8.309 8.230 0.128 0.082 0.458 26 D N 1.501 121.897 120.400 -0.006 0.000 2.103 26 D HA -0.374 4.230 4.640 -0.060 0.000 0.190 26 D C 1.899 178.205 176.300 0.011 0.000 0.997 26 D CA 4.266 58.268 54.000 0.005 0.000 0.833 26 D CB -0.090 40.767 40.800 0.095 0.000 0.961 26 D HN 0.176 8.578 8.370 0.052 0.000 0.447 27 Q N -2.102 117.752 119.800 0.090 0.000 2.435 27 Q HA -0.102 4.293 4.340 0.091 0.000 0.207 27 Q C 1.401 177.456 176.000 0.091 0.000 0.956 27 Q CA 1.665 57.555 55.803 0.145 0.000 0.917 27 Q CB -0.092 28.799 28.738 0.255 0.000 0.997 27 Q HN -0.567 7.786 8.270 0.139 0.000 0.497 28 A N 0.385 123.110 122.820 -0.158 0.000 1.855 28 A HA -0.194 3.452 4.320 -1.123 0.000 0.213 28 A C 2.253 179.641 177.584 -0.326 0.000 1.195 28 A CA 2.898 54.550 52.037 -0.642 0.000 0.610 28 A CB -0.634 17.895 19.000 -0.785 0.000 0.837 28 A HN -0.082 7.794 8.150 -0.098 0.216 0.444 29 E N -1.132 118.938 120.200 -0.216 0.000 2.130 29 E HA -0.463 3.847 4.350 -0.162 -0.058 0.196 29 E C 2.453 178.993 176.600 -0.100 0.000 0.998 29 E CA 2.974 59.280 56.400 -0.157 0.000 0.806 29 E CB -0.253 29.349 29.700 -0.163 0.000 0.738 29 E HN 0.134 8.370 8.360 -0.206 0.000 0.459 30 E N -2.516 117.645 120.200 -0.066 0.000 2.130 30 E HA -0.269 4.067 4.350 -0.024 0.000 0.196 30 E C 2.082 178.674 176.600 -0.012 0.000 0.998 30 E CA 2.496 58.883 56.400 -0.022 0.000 0.806 30 E CB -0.455 29.254 29.700 0.015 0.000 0.738 30 E HN -0.707 7.617 8.360 -0.065 -0.003 0.459 31 E N -3.702 116.485 120.200 -0.021 0.000 2.299 31 E HA -0.062 4.304 4.350 0.027 0.000 0.193 31 E C 1.002 177.583 176.600 -0.032 0.000 0.998 31 E CA 0.180 56.580 56.400 0.001 0.000 0.851 31 E CB 0.807 30.535 29.700 0.047 0.000 0.795 31 E HN -0.379 7.813 8.360 -0.060 0.132 0.492 32 G N -1.778 106.979 108.800 -0.072 0.000 2.155 32 G HA2 -0.297 3.699 3.960 -0.062 0.000 0.130 32 G HA3 -0.297 3.637 3.960 -0.043 0.000 0.130 32 G C -0.969 173.876 174.900 -0.090 0.000 1.027 32 G CA -0.377 44.684 45.100 -0.066 0.000 0.705 32 G HN -0.213 7.864 8.290 -0.099 0.154 0.496 33 I N 1.652 122.130 120.570 -0.155 0.000 2.347 33 I HA -0.211 3.891 4.170 -0.112 0.000 0.294 33 I C -0.679 175.360 176.117 -0.130 0.000 1.090 33 I CA 0.539 61.737 61.300 -0.170 0.000 1.314 33 I CB -0.190 37.610 38.000 -0.334 0.000 1.423 33 I HN -0.034 7.958 8.210 -0.197 0.100 0.503 34 D N 9.289 129.652 120.400 -0.062 0.000 2.600 34 D HA -0.037 4.565 4.640 -0.063 0.000 0.226 34 D C -0.841 175.460 176.300 0.001 0.000 1.119 34 D CA -0.535 53.445 54.000 -0.032 0.000 1.051 34 D CB -0.695 40.106 40.800 0.002 0.000 1.106 34 D HN 0.161 8.506 8.370 -0.041 0.000 0.491 35 I N 3.274 123.821 120.570 -0.039 0.000 2.938 35 I HA 0.091 4.290 4.170 0.047 0.000 0.285 35 I C -1.049 175.023 176.117 -0.076 0.000 1.182 35 I CA -1.947 59.337 61.300 -0.027 0.000 1.388 35 I CB 1.301 39.280 38.000 -0.036 0.000 1.390 35 I HN -0.475 7.641 8.210 -0.092 0.040 0.600 36 P HA 0.079 4.389 4.420 -0.184 0.000 0.237 36 P C -2.096 175.171 177.300 -0.054 0.000 1.788 36 P CA -0.680 62.274 63.100 -0.243 0.000 1.061 36 P CB -2.163 29.227 31.700 -0.515 0.000 1.967 37 Y N 2.740 122.963 120.300 -0.128 0.000 2.335 37 Y HA 0.093 4.590 4.550 -0.088 0.000 0.323 37 Y C -0.844 175.008 175.900 -0.080 0.000 1.224 37 Y CA -0.620 57.422 58.100 -0.096 0.000 1.241 37 Y CB 2.008 40.410 38.460 -0.097 0.000 1.235 37 Y HN -0.069 8.250 8.280 0.156 0.055 0.492 38 S N 4.173 119.405 115.700 -0.781 0.000 2.631 38 S HA 0.084 4.230 4.470 -0.540 0.000 0.246 38 S C -1.235 172.767 174.600 -0.996 0.000 1.068 38 S CA 0.543 58.310 58.200 -0.722 0.000 0.995 38 S CB 1.355 64.349 63.200 -0.342 0.000 0.944 38 S HN 0.764 8.664 8.310 -0.683 0.000 0.529 39 C N -0.888 117.687 119.300 -1.209 0.000 3.259 39 C HA 0.152 4.330 4.460 -0.470 0.000 0.344 39 C C -2.857 171.989 174.990 -0.239 0.000 1.401 39 C CA -0.533 58.142 59.018 -0.571 0.000 1.219 39 C CB 1.918 29.505 27.740 -0.256 0.000 1.521 39 C HN -0.137 7.348 8.230 -1.240 0.000 0.455 40 R N 2.465 122.987 120.500 0.037 0.000 2.629 40 R HA 0.159 4.512 4.340 0.023 0.000 0.275 40 R C -1.454 174.949 176.300 0.173 0.000 1.719 40 R CA 0.028 56.163 56.100 0.058 0.000 1.472 40 R CB 0.762 31.057 30.300 -0.008 0.000 1.237 40 R HN 0.293 8.577 8.270 0.023 0.000 0.589 41 A N 3.849 126.819 122.820 0.249 0.000 1.853 41 A HA 0.229 4.646 4.320 0.163 0.000 0.204 41 A C -0.953 176.605 177.584 -0.043 0.000 1.724 41 A CA 0.014 52.134 52.037 0.138 0.000 1.105 41 A CB 1.644 20.669 19.000 0.041 0.000 1.101 41 A HN 0.015 8.320 8.150 0.258 0.000 0.495 42 G N -0.354 108.408 108.800 -0.063 0.000 2.392 42 G HA2 -0.238 3.634 3.960 -0.147 0.000 0.215 42 G HA3 -0.238 3.332 3.960 -0.650 0.000 0.215 42 G C -1.381 173.456 174.900 -0.105 0.000 1.097 42 G CA -0.041 44.895 45.100 -0.274 0.000 0.840 42 G HN 0.122 8.460 8.290 0.080 0.000 0.492 43 S N -1.693 113.979 115.700 -0.046 0.000 2.605 43 S HA 0.386 5.076 4.470 -0.006 -0.223 0.142 43 S C -0.749 173.800 174.600 -0.084 0.000 1.452 43 S CA -0.437 57.739 58.200 -0.039 0.000 1.240 43 S CB 0.067 63.242 63.200 -0.041 0.000 1.538 43 S HN -0.093 8.195 8.310 -0.036 0.000 0.394 44 C N 2.623 121.849 119.300 -0.123 0.000 3.235 44 C HA 0.466 4.781 4.460 -0.241 0.000 0.351 44 C C -1.866 172.693 174.990 -0.719 0.000 1.520 44 C CA -1.389 57.468 59.018 -0.269 0.000 1.474 44 C CB 3.156 30.805 27.740 -0.152 0.000 2.019 44 C HN 0.077 8.292 8.230 -0.025 0.000 0.446 45 S N 0.022 115.241 115.700 -0.801 0.000 2.569 45 S HA 0.241 2.945 4.470 -2.944 0.000 0.215 45 S C -1.620 172.613 174.600 -0.612 0.000 1.096 45 S CA 0.378 57.820 58.200 -1.263 0.000 1.183 45 S CB 0.554 63.325 63.200 -0.714 0.000 1.324 45 S HN 0.018 8.043 8.310 -0.475 0.000 0.421 46 S N 0.778 116.282 115.700 -0.326 0.000 3.211 46 S HA 0.118 4.588 4.470 0.000 0.000 0.320 46 S C -1.046 173.632 174.600 0.130 0.000 1.225 46 S CA -0.323 57.852 58.200 -0.041 0.000 1.044 46 S CB 1.025 64.159 63.200 -0.109 0.000 1.410 46 S HN -0.562 7.528 8.310 -0.365 0.000 0.640 47 C N -0.837 118.492 119.300 0.048 0.000 3.004 47 C HA -0.164 4.445 4.460 0.012 -0.142 0.267 47 C C -1.613 173.441 174.990 0.107 0.000 1.211 47 C CA -0.261 58.790 59.018 0.055 0.000 2.485 47 C CB -3.038 24.720 27.740 0.031 0.000 1.539 47 C HN 0.422 8.643 8.230 -0.015 0.000 0.462 48 A N 1.807 124.680 122.820 0.088 0.000 2.569 48 A HA 0.915 5.399 4.320 0.085 -0.114 0.290 48 A C -1.609 176.043 177.584 0.115 0.000 1.136 48 A CA -1.248 50.841 52.037 0.086 0.000 0.710 48 A CB 3.898 22.920 19.000 0.037 0.000 1.303 48 A HN -0.414 7.775 8.150 0.065 0.000 0.413 49 G N -3.075 105.819 108.800 0.156 0.000 2.672 49 G HA2 0.649 4.771 3.960 0.206 0.000 0.292 49 G HA3 0.649 4.711 3.960 0.157 -0.008 0.292 49 G C -3.263 171.799 174.900 0.269 0.000 1.375 49 G CA -0.754 44.464 45.100 0.195 0.000 0.890 49 G HN 0.705 9.083 8.290 0.147 0.000 0.476 50 K N 1.282 121.799 120.400 0.195 0.000 2.264 50 K HA 0.533 4.959 4.320 -0.045 -0.133 0.277 50 K C -0.241 176.337 176.600 -0.037 0.000 1.067 50 K CA -1.552 54.736 56.287 0.001 0.000 0.900 50 K CB 1.912 34.348 32.500 -0.108 0.000 1.124 50 K HN 0.463 8.713 8.250 0.164 0.099 0.469 51 V N 8.690 128.574 119.914 -0.049 0.000 2.475 51 V HA -0.382 3.736 4.120 -0.004 0.000 0.292 51 V C -0.619 175.432 176.094 -0.072 0.000 1.003 51 V CA 2.218 64.495 62.300 -0.038 0.000 1.120 51 V CB -0.785 31.021 31.823 -0.028 0.000 0.937 51 V HN 0.615 8.648 8.190 -0.075 0.112 0.476 52 V N 8.916 128.804 119.914 -0.045 0.000 2.426 52 V HA -0.092 3.987 4.120 -0.068 0.000 0.242 52 V C 0.362 176.432 176.094 -0.041 0.000 1.036 52 V CA 2.223 64.494 62.300 -0.048 0.000 1.044 52 V CB 0.838 32.644 31.823 -0.029 0.000 0.688 52 V HN 0.783 8.846 8.190 -0.021 0.115 0.462 53 S N -5.100 110.581 115.700 -0.032 0.000 2.636 53 S HA 0.148 4.596 4.470 -0.037 0.000 0.268 53 S C -1.701 172.877 174.600 -0.037 0.000 1.159 53 S CA -0.778 57.402 58.200 -0.034 0.000 0.815 53 S CB 1.174 64.355 63.200 -0.032 0.000 1.130 53 S HN 0.069 8.265 8.310 -0.024 0.100 0.471 54 G N 1.533 110.304 108.800 -0.048 0.000 2.796 54 G HA2 -0.283 3.630 3.960 -0.078 0.000 0.226 54 G HA3 -0.283 3.760 3.960 -0.078 -0.130 0.226 54 G C -2.029 172.839 174.900 -0.053 0.000 1.381 54 G CA 0.041 45.101 45.100 -0.066 0.000 0.867 54 G HN 0.166 8.429 8.290 -0.045 0.000 0.552 55 S N -0.765 114.896 115.700 -0.064 0.000 2.549 55 S HA 0.457 4.915 4.470 -0.019 0.000 0.280 55 S C -1.158 173.426 174.600 -0.026 0.000 1.109 55 S CA -0.951 57.227 58.200 -0.036 0.000 0.905 55 S CB 2.518 65.698 63.200 -0.033 0.000 1.081 55 S HN 0.077 8.328 8.310 -0.099 0.000 0.477 56 I N -4.069 116.511 120.570 0.017 0.000 3.195 56 I HA 0.469 4.814 4.170 0.065 -0.137 0.313 56 I C -1.806 174.366 176.117 0.092 0.000 1.237 56 I CA -1.571 59.766 61.300 0.062 0.000 0.963 56 I CB 4.554 42.598 38.000 0.074 0.000 1.278 56 I HN -0.124 8.099 8.210 0.022 0.000 0.460 57 D N 1.074 121.567 120.400 0.155 0.000 2.440 57 D HA 0.369 5.084 4.640 0.126 0.000 0.239 57 D C -0.695 175.752 176.300 0.245 0.000 1.084 57 D CA -1.157 52.950 54.000 0.177 0.000 0.843 57 D CB 2.060 42.967 40.800 0.178 0.000 1.097 57 D HN 0.261 8.752 8.370 0.202 0.000 0.531 58 Q N 4.579 124.486 119.800 0.179 0.000 2.206 58 Q HA 0.250 4.821 4.340 0.240 -0.087 0.265 58 Q C 0.122 176.219 176.000 0.162 0.000 0.866 58 Q CA -1.408 54.504 55.803 0.182 0.000 1.073 58 Q CB -0.684 28.124 28.738 0.117 0.000 1.165 58 Q HN 0.485 8.833 8.270 0.130 0.000 0.465 59 S N 2.702 118.503 115.700 0.169 0.000 4.053 59 S HA -0.053 4.468 4.470 0.085 0.000 0.184 59 S C -0.969 173.713 174.600 0.136 0.000 1.324 59 S CA 0.745 59.017 58.200 0.120 0.000 0.956 59 S CB -1.046 62.210 63.200 0.094 0.000 1.503 59 S HN 0.341 9.160 8.310 0.190 -0.394 0.440 60 D N 3.073 123.546 120.400 0.121 0.000 1.924 60 D HA 0.102 4.808 4.640 0.110 0.000 0.371 60 D C -0.448 175.816 176.300 -0.060 0.000 1.086 60 D CA 0.990 55.057 54.000 0.110 0.000 0.982 60 D CB 1.102 42.080 40.800 0.297 0.000 1.872 60 D HN 0.371 8.730 8.370 0.101 0.071 0.543 61 Q N 0.491 120.238 119.800 -0.088 0.000 2.631 61 Q HA -0.084 4.020 4.340 -0.392 0.000 0.210 61 Q C -0.449 175.512 176.000 -0.065 0.000 1.094 61 Q CA 0.031 55.735 55.803 -0.165 0.000 1.055 61 Q CB 0.536 29.245 28.738 -0.049 0.000 1.261 61 Q HN -0.527 7.750 8.270 0.011 0.000 0.615 62 S N -0.858 114.827 115.700 -0.025 0.000 2.312 62 S HA 0.310 4.797 4.470 0.027 0.000 0.173 62 S C -1.884 172.802 174.600 0.142 0.000 1.488 62 S CA 0.301 58.520 58.200 0.033 0.000 1.239 62 S CB 0.849 64.054 63.200 0.007 0.000 1.215 62 S HN 0.063 8.250 8.310 -0.037 0.101 0.438 63 F N 4.833 124.761 119.950 -0.038 0.000 1.788 63 F HA 0.220 4.725 4.527 -0.036 0.000 0.235 63 F C -2.288 173.497 175.800 -0.025 0.000 1.248 63 F CA 0.359 58.338 58.000 -0.035 0.000 1.301 63 F CB 1.036 40.012 39.000 -0.040 0.000 1.951 63 F HN 0.063 8.407 8.300 0.073 0.000 0.199 64 L N 2.284 123.143 121.223 -0.607 0.000 2.525 64 L HA -0.171 3.668 4.340 -1.139 -0.182 0.278 64 L C 0.376 177.076 176.870 -0.283 0.000 1.218 64 L CA 1.158 55.592 54.840 -0.676 0.000 0.878 64 L CB 0.146 41.937 42.059 -0.447 0.000 1.127 64 L HN -0.129 7.824 8.230 -0.461 0.000 0.492 65 D N 4.273 124.537 120.400 -0.227 0.000 2.383 65 D HA 0.056 4.657 4.640 -0.064 0.000 0.248 65 D C 0.709 176.972 176.300 -0.060 0.000 1.170 65 D CA 0.184 54.128 54.000 -0.093 0.000 0.977 65 D CB 1.120 41.886 40.800 -0.056 0.000 1.120 65 D HN 0.024 8.527 8.370 -0.309 -0.319 0.481 66 D N 1.280 121.664 120.400 -0.026 0.000 2.133 66 D HA -0.410 4.225 4.640 -0.009 0.000 0.195 66 D C 2.093 178.393 176.300 0.001 0.000 0.997 66 D CA 4.722 58.717 54.000 -0.009 0.000 0.840 66 D CB -0.333 40.466 40.800 -0.002 0.000 0.947 66 D HN 0.294 8.652 8.370 -0.020 0.000 0.452 67 E N -0.491 119.710 120.200 0.002 0.000 2.021 67 E HA -0.324 4.039 4.350 0.022 0.000 0.200 67 E C 2.373 179.002 176.600 0.049 0.000 1.015 67 E CA 3.370 59.781 56.400 0.019 0.000 0.824 67 E CB -0.817 28.891 29.700 0.014 0.000 0.762 67 E HN 0.359 8.712 8.360 -0.006 0.003 0.454 68 Q N -1.668 118.151 119.800 0.031 0.000 2.045 68 Q HA -0.394 4.093 4.340 0.245 0.000 0.206 68 Q C 2.838 178.942 176.000 0.174 0.000 0.991 68 Q CA 3.244 59.112 55.803 0.108 0.000 0.851 68 Q CB -0.339 28.332 28.738 -0.111 0.000 0.911 68 Q HN -0.014 8.244 8.270 -0.021 0.000 0.418 69 M N 0.053 119.687 119.600 0.057 0.000 2.082 69 M HA -0.406 4.358 4.480 0.067 -0.244 0.258 69 M C 3.061 179.384 176.300 0.039 0.000 1.071 69 M CA 3.897 59.225 55.300 0.048 0.000 1.103 69 M CB -0.050 32.557 32.600 0.012 0.000 1.307 69 M HN 0.214 8.505 8.290 0.001 0.000 0.409 70 D N 0.190 120.606 120.400 0.027 0.000 2.123 70 D HA -0.272 4.369 4.640 0.002 0.000 0.196 70 D C 1.732 178.033 176.300 0.003 0.000 0.992 70 D CA 2.982 56.989 54.000 0.012 0.000 0.833 70 D CB 0.099 40.906 40.800 0.012 0.000 0.954 70 D HN 0.086 8.472 8.370 0.027 0.000 0.455 71 A N -3.731 119.109 122.820 0.032 0.000 2.070 71 A HA -0.130 4.188 4.320 -0.004 0.000 0.220 71 A C 0.427 177.931 177.584 -0.133 0.000 1.159 71 A CA 0.906 52.952 52.037 0.015 0.000 0.656 71 A CB 0.280 19.367 19.000 0.145 0.000 0.800 71 A HN 0.067 8.136 8.150 0.067 0.121 0.453 72 G N -4.761 103.953 108.800 -0.144 0.000 2.189 72 G HA2 -0.165 3.712 3.960 -0.139 0.000 0.113 72 G HA3 -0.165 3.591 3.960 -0.339 0.000 0.113 72 G C -1.394 173.296 174.900 -0.350 0.000 1.038 72 G CA -0.423 44.521 45.100 -0.259 0.000 0.704 72 G HN -0.387 7.716 8.290 -0.018 0.176 0.490 73 Y N -1.575 118.710 120.300 -0.025 0.000 2.587 73 Y HA 0.925 5.622 4.550 -0.014 -0.155 0.337 73 Y C -1.404 174.474 175.900 -0.037 0.000 1.065 73 Y CA -1.078 57.003 58.100 -0.032 0.000 1.126 73 Y CB 3.913 42.340 38.460 -0.055 0.000 1.279 73 Y HN 0.121 8.391 8.280 0.137 0.092 0.489 74 V N -1.076 118.938 119.914 0.167 0.000 3.048 74 V HA 0.542 4.796 4.120 0.047 -0.105 0.303 74 V C -2.316 173.813 176.094 0.059 0.000 1.214 74 V CA -2.192 60.155 62.300 0.080 0.000 0.984 74 V CB 4.725 36.596 31.823 0.080 0.000 1.054 74 V HN 0.911 9.240 8.190 0.232 0.000 0.430 75 L N 6.058 127.301 121.223 0.033 0.000 2.483 75 L HA 0.041 4.561 4.340 0.060 -0.144 0.275 75 L C -0.112 176.802 176.870 0.073 0.000 1.220 75 L CA 1.553 56.429 54.840 0.060 0.000 0.833 75 L CB 0.773 42.883 42.059 0.084 0.000 1.102 75 L HN 0.524 9.164 8.230 0.027 -0.394 0.490 76 T N 2.585 117.181 114.554 0.070 0.000 3.182 76 T HA 0.108 4.490 4.350 0.054 0.000 0.277 76 T C -0.453 174.248 174.700 0.002 0.000 1.013 76 T CA -0.310 61.820 62.100 0.050 0.000 0.900 76 T CB 0.139 69.043 68.868 0.061 0.000 1.098 76 T HN 0.375 8.565 8.240 0.083 0.100 0.543 77 C N -0.620 118.655 119.300 -0.041 0.000 2.378 77 C HA 0.129 4.470 4.460 -0.200 0.000 0.389 77 C C -1.210 173.373 174.990 -0.678 0.000 1.394 77 C CA 0.822 59.690 59.018 -0.249 0.000 2.275 77 C CB 1.764 29.411 27.740 -0.154 0.000 2.567 77 C HN 0.030 8.218 8.230 0.030 0.061 0.556 78 H N -0.528 118.334 119.070 -0.347 0.000 2.632 78 H HA 0.148 4.017 4.556 -1.144 0.000 0.258 78 H C -1.991 173.265 175.328 -0.119 0.000 1.278 78 H CA -0.667 55.104 56.048 -0.462 0.000 1.352 78 H CB -1.231 28.375 29.762 -0.259 0.000 1.418 78 H HN -0.125 8.172 8.280 0.028 0.000 0.513 79 A N 1.758 124.575 122.820 -0.004 0.000 2.488 79 A HA 0.281 4.820 4.320 0.129 -0.142 0.295 79 A C -2.779 174.784 177.584 -0.035 0.000 1.045 79 A CA -0.291 51.779 52.037 0.055 0.000 0.703 79 A CB 2.989 22.036 19.000 0.079 0.000 1.271 79 A HN 0.154 8.286 8.150 -0.030 0.000 0.400 80 Y N 1.665 122.097 120.300 0.220 0.000 2.331 80 Y HA 0.722 5.547 4.550 0.156 -0.181 0.338 80 Y C -1.724 174.250 175.900 0.123 0.000 0.976 80 Y CA -3.247 54.945 58.100 0.154 0.000 1.137 80 Y CB 2.628 41.150 38.460 0.103 0.000 1.172 80 Y HN 0.821 9.173 8.280 0.314 0.116 0.478 81 P HA 0.245 4.734 4.420 0.115 0.000 0.280 81 P C -0.459 176.963 177.300 0.203 0.000 1.300 81 P CA -0.394 62.814 63.100 0.181 0.000 0.785 81 P CB 0.122 31.923 31.700 0.168 0.000 0.874 82 T N 1.257 115.841 114.554 0.051 0.000 3.081 82 T HA -0.102 4.373 4.350 0.209 0.000 0.255 82 T C -0.283 174.173 174.700 -0.407 0.000 1.113 82 T CA 0.983 63.093 62.100 0.017 0.000 1.082 82 T CB 0.560 69.442 68.868 0.022 0.000 0.939 82 T HN 0.022 8.271 8.240 0.014 0.000 0.506 83 S N 0.340 115.570 115.700 -0.784 0.000 2.727 83 S HA 0.136 2.974 4.470 -2.720 0.000 0.278 83 S C -2.296 171.809 174.600 -0.824 0.000 1.186 83 S CA -1.171 56.254 58.200 -1.291 0.000 0.836 83 S CB 2.563 65.428 63.200 -0.558 0.000 1.186 83 S HN -0.741 7.250 8.310 -0.453 0.047 0.499 84 D N 0.455 120.549 120.400 -0.510 0.000 2.479 84 D HA -0.265 4.434 4.640 -0.099 -0.118 0.257 84 D C -0.864 175.347 176.300 -0.148 0.000 1.230 84 D CA 0.515 54.406 54.000 -0.182 0.000 0.912 84 D CB -0.481 40.264 40.800 -0.092 0.000 1.130 84 D HN 0.040 8.115 8.370 -0.492 0.000 0.515 85 V N 3.353 123.210 119.914 -0.095 0.000 2.769 85 V HA 0.313 4.519 4.120 -0.061 -0.122 0.312 85 V C -2.170 173.914 176.094 -0.018 0.000 1.061 85 V CA -2.498 59.769 62.300 -0.054 0.000 0.931 85 V CB 3.600 35.401 31.823 -0.036 0.000 1.010 85 V HN -0.125 8.017 8.190 -0.080 0.000 0.433 86 V N 8.541 128.450 119.914 -0.009 0.000 2.417 86 V HA 0.394 4.667 4.120 0.026 -0.137 0.291 86 V C -1.717 174.387 176.094 0.018 0.000 1.024 86 V CA -0.739 61.567 62.300 0.010 0.000 0.861 86 V CB 1.810 33.632 31.823 -0.001 0.000 0.985 86 V HN 0.643 8.703 8.190 -0.018 0.119 0.436 87 I N 6.955 127.552 120.570 0.044 0.000 2.969 87 I HA 0.852 5.280 4.170 0.025 -0.244 0.307 87 I C -2.482 173.673 176.117 0.063 0.000 1.149 87 I CA -3.025 58.305 61.300 0.051 0.000 1.008 87 I CB 4.843 42.887 38.000 0.073 0.000 1.232 87 I HN 1.032 9.280 8.210 0.063 0.000 0.435 88 E N 5.324 125.562 120.200 0.062 0.000 2.156 88 E HA 0.474 5.090 4.350 0.066 -0.227 0.279 88 E C -0.152 176.524 176.600 0.127 0.000 0.965 88 E CA -1.448 54.998 56.400 0.076 0.000 0.789 88 E CB 2.069 31.804 29.700 0.057 0.000 1.098 88 E HN 0.606 8.871 8.360 0.050 0.126 0.397 89 T N 2.119 116.770 114.554 0.161 0.000 2.810 89 T HA 0.035 4.505 4.350 0.200 0.000 0.277 89 T C 0.401 175.321 174.700 0.366 0.000 0.973 89 T CA -0.419 61.838 62.100 0.263 0.000 0.949 89 T CB 0.986 70.048 68.868 0.324 0.000 1.075 89 T HN 0.322 8.526 8.240 0.122 0.110 0.537 90 H N -4.912 114.195 119.070 0.061 0.000 2.889 90 H HA -0.245 4.340 4.556 0.048 0.000 0.324 90 H C -0.827 174.541 175.328 0.066 0.000 1.274 90 H CA 1.739 57.820 56.048 0.054 0.000 1.176 90 H CB -2.844 26.943 29.762 0.041 0.000 1.479 90 H HN 0.309 8.699 8.280 0.184 0.000 0.438 91 K N -2.430 118.062 120.400 0.155 0.000 2.934 91 K HA 0.271 4.670 4.320 0.132 0.000 0.210 91 K C 0.256 176.881 176.600 0.041 0.000 1.122 91 K CA -2.064 54.301 56.287 0.131 0.000 1.033 91 K CB -0.146 32.493 32.500 0.232 0.000 0.779 91 K HN 0.008 8.250 8.250 0.132 0.087 0.459 92 E N 2.211 122.437 120.200 0.045 0.000 1.999 92 E HA -0.301 4.094 4.350 0.074 0.000 0.194 92 E C 0.042 176.650 176.600 0.014 0.000 0.995 92 E CA 3.383 59.806 56.400 0.039 0.000 0.825 92 E CB -0.509 29.204 29.700 0.020 0.000 0.777 92 E HN 0.159 8.551 8.360 0.054 0.000 0.459 93 E N -1.341 118.870 120.200 0.018 0.000 2.352 93 E HA -0.107 4.245 4.350 0.003 0.000 0.197 93 E C -0.631 175.979 176.600 0.017 0.000 1.224 93 E CA 0.888 57.296 56.400 0.013 0.000 1.118 93 E CB -1.393 28.317 29.700 0.018 0.000 1.198 93 E HN 0.265 8.638 8.360 0.023 0.000 0.454 94 E N -2.186 118.010 120.200 -0.007 0.000 2.601 94 E HA 0.058 4.430 4.350 0.037 0.000 0.219 94 E C 0.087 176.562 176.600 -0.207 0.000 0.964 94 E CA 0.418 56.818 56.400 -0.001 0.000 1.050 94 E CB 1.704 31.494 29.700 0.151 0.000 1.068 94 E HN -0.044 8.090 8.360 -0.040 0.201 0.496 95 I N -4.290 116.090 120.570 -0.316 0.000 3.718 95 I HA 0.257 4.040 4.170 -0.646 0.000 0.297 95 I C -0.388 175.630 176.117 -0.164 0.000 1.220 95 I CA 1.454 62.469 61.300 -0.475 0.000 1.381 95 I CB 2.062 39.663 38.000 -0.665 0.000 1.238 95 I HN 0.051 8.156 8.210 -0.175 0.000 0.448 96 V N 0.000 119.894 119.914 -0.034 0.000 2.409 96 V HA 0.000 4.149 4.120 0.048 0.000 0.244 96 V CA 0.000 62.317 62.300 0.028 0.000 1.235 96 V CB 0.000 31.859 31.823 0.060 0.000 1.184 96 V HN 0.000 8.171 8.190 -0.032 0.000 0.556