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 1pij_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASEPRAEDGH AHDYVNEAAD ASGHPRYQEG QLCENCAFWG EAVQDGWGRC DATA SEQUENCE THPDFDEVLV KAEGWCSVYA PAS 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 4.305 4.320 -0.025 0.000 0.000 1 A C 0.000 177.564 177.584 -0.033 0.000 0.000 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.000 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.000 2 S N 1.916 117.595 115.700 -0.035 0.000 4.183 2 S HA -0.003 4.441 4.470 -0.043 0.000 0.195 2 S C -0.481 174.084 174.600 -0.057 0.000 1.421 2 S CA -0.092 58.082 58.200 -0.044 0.000 0.920 2 S CB -1.551 61.624 63.200 -0.041 0.000 1.525 2 S HN 0.180 8.471 8.310 -0.032 0.000 0.447 3 E N 3.825 123.989 120.200 -0.059 0.000 2.414 3 E HA -0.044 4.269 4.350 -0.062 0.000 0.263 3 E C -1.328 175.209 176.600 -0.105 0.000 1.000 3 E CA -1.085 55.273 56.400 -0.070 0.000 0.914 3 E CB -0.123 29.540 29.700 -0.063 0.000 0.948 3 E HN -0.658 7.620 8.360 -0.051 0.051 0.444 4 P HA 0.044 4.351 4.420 -0.188 0.000 0.274 4 P C -0.843 176.322 177.300 -0.225 0.000 1.237 4 P CA -0.481 62.521 63.100 -0.163 0.000 0.793 4 P CB 0.973 32.605 31.700 -0.113 0.000 0.977 5 R N 0.050 120.313 120.500 -0.395 0.000 2.484 5 R HA -0.162 3.985 4.340 -0.593 -0.163 0.293 5 R C 0.776 176.965 176.300 -0.186 0.000 1.023 5 R CA 0.907 56.635 56.100 -0.620 0.000 1.037 5 R CB -0.176 29.357 30.300 -1.278 0.000 0.951 5 R HN 0.217 8.231 8.270 -0.426 0.000 0.418 6 A N 6.493 129.349 122.820 0.060 0.000 2.540 6 A HA -0.151 4.101 4.320 -0.113 0.000 0.239 6 A C -0.442 177.322 177.584 0.300 0.000 1.061 6 A CA 0.591 52.661 52.037 0.056 0.000 0.758 6 A CB 0.816 19.708 19.000 -0.180 0.000 0.991 6 A HN 0.589 8.758 8.150 0.197 0.099 0.502 7 E N 3.688 124.058 120.200 0.283 0.000 2.366 7 E HA -0.048 4.482 4.350 0.299 0.000 0.266 7 E C -0.246 176.648 176.600 0.491 0.000 1.051 7 E CA -0.537 56.064 56.400 0.335 0.000 0.884 7 E CB 1.222 31.075 29.700 0.254 0.000 1.006 7 E HN 0.395 8.904 8.360 0.248 0.000 0.417 8 D N 2.248 122.895 120.400 0.412 0.000 2.487 8 D HA -0.339 4.575 4.640 0.456 0.000 0.243 8 D C 0.836 177.334 176.300 0.330 0.000 1.154 8 D CA 2.157 56.377 54.000 0.366 0.000 0.876 8 D CB -0.227 40.694 40.800 0.203 0.000 1.161 8 D HN 0.256 8.815 8.370 0.315 0.000 0.478 9 G N 4.345 113.382 108.800 0.394 0.000 2.160 9 G HA2 -0.487 3.667 3.960 0.323 0.000 0.251 9 G HA3 -0.487 3.597 3.960 0.207 0.000 0.251 9 G C 0.125 175.165 174.900 0.234 0.000 1.008 9 G CA 0.704 45.981 45.100 0.294 0.000 0.724 9 G HN 0.753 9.213 8.290 0.479 0.117 0.514 10 H N 1.054 120.259 119.070 0.224 0.000 2.292 10 H HA -0.387 4.201 4.556 0.052 0.000 0.292 10 H C -0.752 174.562 175.328 -0.023 0.000 1.100 10 H CA 2.972 59.062 56.048 0.070 0.000 1.238 10 H CB 0.564 30.324 29.762 -0.003 0.000 1.355 10 H HN 0.187 8.651 8.280 0.536 0.137 0.484 11 A N -6.708 116.118 122.820 0.009 0.000 2.586 11 A HA 0.061 4.270 4.320 -0.184 0.000 0.290 11 A C -2.100 175.579 177.584 0.159 0.000 1.086 11 A CA -0.320 51.627 52.037 -0.150 0.000 0.665 11 A CB 1.207 19.929 19.000 -0.464 0.000 1.279 11 A HN -0.458 7.861 8.150 0.283 0.000 0.423 12 H N -2.316 116.789 119.070 0.058 0.000 2.741 12 H HA -0.325 4.320 4.556 0.147 0.000 0.305 12 H C -0.699 174.795 175.328 0.277 0.000 1.169 12 H CA 1.061 57.214 56.048 0.175 0.000 1.144 12 H CB -2.355 27.555 29.762 0.246 0.000 1.397 12 H HN 0.469 8.617 8.280 -0.219 0.000 0.409 13 D N -6.678 113.950 120.400 0.380 0.000 2.882 13 D HA -0.467 4.379 4.640 0.344 0.000 0.229 13 D C 0.009 176.567 176.300 0.431 0.000 1.167 13 D CA 1.013 55.252 54.000 0.399 0.000 0.759 13 D CB -1.774 39.336 40.800 0.516 0.000 1.088 13 D HN 0.315 8.848 8.370 0.288 0.010 0.425 14 Y N 0.343 120.859 120.300 0.359 0.000 2.578 14 Y HA -0.039 4.906 4.550 0.358 -0.180 0.339 14 Y C -0.954 175.138 175.900 0.321 0.000 1.231 14 Y CA 1.105 59.435 58.100 0.383 0.000 1.461 14 Y CB 1.440 40.209 38.460 0.516 0.000 1.323 14 Y HN -0.248 8.254 8.280 0.604 0.141 0.590 15 V N -0.384 119.207 119.914 -0.539 0.000 2.823 15 V HA 0.504 4.612 4.120 -0.231 -0.127 0.312 15 V C -0.670 174.881 176.094 -0.904 0.000 1.072 15 V CA -3.417 58.596 62.300 -0.478 0.000 0.937 15 V CB 3.098 34.813 31.823 -0.180 0.000 1.013 15 V HN 0.844 8.628 8.190 -0.676 0.000 0.430 16 N N 2.736 121.194 118.700 -0.405 0.000 2.270 16 N HA -0.147 4.479 4.740 -0.188 0.000 0.181 16 N C -0.073 175.316 175.510 -0.202 0.000 1.016 16 N CA 2.851 55.794 53.050 -0.180 0.000 0.870 16 N CB 0.796 39.349 38.487 0.111 0.000 0.979 16 N HN 0.830 9.608 8.380 -0.162 -0.495 0.431 17 E N -0.841 119.247 120.200 -0.186 0.000 2.092 17 E HA 0.135 4.377 4.350 -0.181 0.000 0.271 17 E C -0.081 176.367 176.600 -0.254 0.000 0.919 17 E CA -1.415 54.871 56.400 -0.190 0.000 0.760 17 E CB 0.358 29.967 29.700 -0.151 0.000 1.106 17 E HN -0.701 7.554 8.360 -0.176 0.000 0.408 18 A N 8.679 131.355 122.820 -0.240 0.000 1.915 18 A HA -0.393 3.814 4.320 -0.188 0.000 0.220 18 A C 1.098 178.176 177.584 -0.844 0.000 1.198 18 A CA 3.779 55.616 52.037 -0.335 0.000 0.647 18 A CB -0.430 18.505 19.000 -0.109 0.000 0.825 18 A HN 1.043 8.989 8.150 -0.180 0.096 0.456 19 A N -2.619 119.850 122.820 -0.585 0.000 1.948 19 A HA -0.364 3.507 4.320 -0.749 0.000 0.220 19 A C 1.811 179.085 177.584 -0.516 0.000 1.177 19 A CA 2.626 54.321 52.037 -0.569 0.000 0.636 19 A CB -0.876 17.949 19.000 -0.291 0.000 0.815 19 A HN 0.230 8.158 8.150 -0.365 0.003 0.449 20 D N -0.729 119.446 120.400 -0.375 0.000 2.149 20 D HA -0.364 4.162 4.640 -0.191 0.000 0.194 20 D C 1.215 177.341 176.300 -0.289 0.000 1.001 20 D CA 3.239 57.086 54.000 -0.256 0.000 0.849 20 D CB -0.060 40.638 40.800 -0.170 0.000 0.939 20 D HN -0.044 7.997 8.370 -0.336 0.128 0.449 21 A N -3.213 119.327 122.820 -0.467 0.000 2.261 21 A HA 0.013 4.264 4.320 -0.115 0.000 0.208 21 A C 1.935 179.281 177.584 -0.396 0.000 1.223 21 A CA 0.870 52.681 52.037 -0.378 0.000 0.833 21 A CB -1.073 17.700 19.000 -0.378 0.000 0.830 21 A HN -0.368 7.272 8.150 -0.631 0.131 0.483 22 S N 0.244 115.687 115.700 -0.427 0.000 2.420 22 S HA -0.355 4.111 4.470 -0.006 0.000 0.237 22 S C 1.460 176.039 174.600 -0.035 0.000 1.023 22 S CA 4.421 62.525 58.200 -0.159 0.000 0.991 22 S CB -0.219 62.887 63.200 -0.157 0.000 0.792 22 S HN 0.113 7.945 8.310 -0.493 0.183 0.488 23 G N -1.010 107.769 108.800 -0.036 0.000 2.448 23 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.219 23 G HA3 -0.244 3.720 3.960 0.007 0.000 0.219 23 G C -0.164 174.767 174.900 0.052 0.000 1.127 23 G CA 0.335 45.439 45.100 0.007 0.000 0.766 23 G HN -0.785 7.406 8.290 -0.084 0.049 0.552 24 H N 4.197 123.263 119.070 -0.005 0.000 2.878 24 H HA 0.269 4.876 4.556 0.086 0.000 0.290 24 H C -0.858 174.489 175.328 0.032 0.000 1.065 24 H CA -2.039 54.041 56.048 0.052 0.000 1.477 24 H CB 1.215 31.032 29.762 0.093 0.000 1.484 24 H HN -0.182 7.997 8.280 0.138 0.184 0.504 25 P HA -0.230 4.221 4.420 0.051 0.000 0.216 25 P C 0.223 177.613 177.300 0.150 0.000 1.154 25 P CA 2.110 65.264 63.100 0.091 0.000 0.865 25 P CB 0.395 32.122 31.700 0.045 0.000 0.789 26 R N -5.970 114.745 120.500 0.358 0.000 2.285 26 R HA -0.179 4.279 4.340 0.196 0.000 0.213 26 R C 0.368 176.730 176.300 0.103 0.000 1.068 26 R CA -0.289 56.016 56.100 0.342 0.000 1.004 26 R CB -0.227 30.407 30.300 0.555 0.000 0.873 26 R HN -0.185 8.382 8.270 0.496 0.000 0.467 27 Y N 2.083 122.232 120.300 -0.251 0.000 2.576 27 Y HA -0.236 3.485 4.550 -1.382 0.000 0.348 27 Y C -1.454 174.176 175.900 -0.450 0.000 1.212 27 Y CA 0.251 57.828 58.100 -0.872 0.000 1.683 27 Y CB -1.315 36.485 38.460 -1.101 0.000 1.484 27 Y HN -0.094 8.028 8.280 0.054 0.190 0.477 28 Q N 6.432 125.702 119.800 -0.883 0.000 2.394 28 Q HA 0.010 4.108 4.340 -0.402 0.000 0.248 28 Q C 0.060 175.538 176.000 -0.869 0.000 0.992 28 Q CA -0.467 54.962 55.803 -0.623 0.000 0.888 28 Q CB 1.796 30.324 28.738 -0.351 0.000 1.257 28 Q HN -0.400 7.413 8.270 -0.710 0.031 0.462 29 E N 3.949 123.894 120.200 -0.426 0.000 2.558 29 E HA -0.422 3.861 4.350 -0.111 0.000 0.255 29 E C 0.576 177.030 176.600 -0.243 0.000 0.968 29 E CA 1.828 58.086 56.400 -0.237 0.000 0.939 29 E CB -0.319 29.310 29.700 -0.118 0.000 0.921 29 E HN 0.389 8.576 8.360 -0.288 0.000 0.477 30 G N 4.297 113.024 108.800 -0.121 0.000 2.168 30 G HA2 -0.534 3.411 3.960 -0.025 0.000 0.263 30 G HA3 -0.534 3.373 3.960 -0.089 0.000 0.263 30 G C -0.564 174.248 174.900 -0.147 0.000 0.977 30 G CA -0.081 44.967 45.100 -0.087 0.000 0.659 30 G HN 0.374 8.684 8.290 0.033 0.000 0.533 31 Q N 0.676 120.259 119.800 -0.363 0.000 2.262 31 Q HA -0.277 4.058 4.340 -0.297 -0.173 0.272 31 Q C -0.857 175.104 176.000 -0.065 0.000 1.076 31 Q CA 0.187 55.717 55.803 -0.455 0.000 0.905 31 Q CB 0.540 28.623 28.738 -1.091 0.000 1.182 31 Q HN -0.504 7.345 8.270 -0.595 0.064 0.390 32 L N 3.689 124.954 121.223 0.069 0.000 2.370 32 L HA 0.537 5.139 4.340 0.171 -0.159 0.266 32 L C 1.196 178.143 176.870 0.129 0.000 1.002 32 L CA -1.474 53.423 54.840 0.095 0.000 0.818 32 L CB 3.621 45.643 42.059 -0.063 0.000 1.325 32 L HN 0.205 8.846 8.230 0.093 -0.356 0.418 33 C N 4.093 123.443 119.300 0.082 0.000 2.385 33 C HA -0.418 4.128 4.460 0.142 0.000 0.275 33 C C 1.941 176.667 174.990 -0.440 0.000 1.199 33 C CA 4.213 63.242 59.018 0.018 0.000 1.782 33 C CB -1.736 26.099 27.740 0.159 0.000 2.068 33 C HN 0.947 9.132 8.230 0.109 0.110 0.471 34 E N -0.293 119.367 120.200 -0.900 0.000 2.171 34 E HA -0.361 2.105 4.350 -3.140 0.000 0.197 34 E C 0.286 176.389 176.600 -0.829 0.000 0.997 34 E CA 2.678 58.205 56.400 -1.454 0.000 0.810 34 E CB -0.354 28.811 29.700 -0.890 0.000 0.738 34 E HN 0.417 8.316 8.360 -0.613 0.093 0.467 35 N N -4.230 114.267 118.700 -0.339 0.000 2.273 35 N HA 0.087 4.723 4.740 -0.173 0.000 0.231 35 N C -0.809 174.681 175.510 -0.033 0.000 1.134 35 N CA -1.411 51.561 53.050 -0.130 0.000 0.856 35 N CB 0.260 38.719 38.487 -0.047 0.000 1.068 35 N HN -0.307 7.767 8.380 -0.231 0.167 0.510 36 C N 0.686 119.922 119.300 -0.107 0.000 2.452 36 C HA 0.360 4.349 4.460 -0.968 -0.110 0.379 36 C C 1.277 176.027 174.990 -0.401 0.000 1.275 36 C CA -0.945 57.818 59.018 -0.425 0.000 2.056 36 C CB 0.254 27.845 27.740 -0.248 0.000 2.506 36 C HN 0.185 8.160 8.230 -0.130 0.178 0.560 37 A N 8.166 130.560 122.820 -0.709 0.000 2.125 37 A HA -0.110 4.005 4.320 -0.341 0.000 0.219 37 A C 0.093 177.373 177.584 -0.507 0.000 1.156 37 A CA 2.464 54.127 52.037 -0.622 0.000 0.671 37 A CB -0.187 18.323 19.000 -0.817 0.000 0.794 37 A HN 0.706 8.253 8.150 -1.005 0.000 0.459 38 F N -4.800 115.005 119.950 -0.243 0.000 2.641 38 F HA 0.216 4.597 4.527 -0.243 0.000 0.302 38 F C 0.323 176.021 175.800 -0.171 0.000 1.098 38 F CA -2.327 55.484 58.000 -0.316 0.000 1.318 38 F CB -0.330 38.228 39.000 -0.737 0.000 1.035 38 F HN -0.988 6.848 8.300 -0.687 0.052 0.551 39 W N 2.234 123.448 121.300 -0.143 0.000 2.231 39 W HA -0.223 4.376 4.660 -0.101 0.000 0.341 39 W C -0.413 176.076 176.519 -0.051 0.000 1.298 39 W CA 1.311 58.599 57.345 -0.096 0.000 1.266 39 W CB 1.170 30.578 29.460 -0.086 0.000 1.172 39 W HN 0.286 8.360 8.180 0.130 0.184 0.568 40 G N 4.584 112.939 108.800 -0.740 0.000 2.964 40 G HA2 -0.095 3.675 3.960 -0.318 0.000 0.191 40 G HA3 -0.095 3.525 3.960 -0.568 0.000 0.191 40 G C -2.135 172.266 174.900 -0.832 0.000 1.978 40 G CA -0.080 44.644 45.100 -0.626 0.000 0.861 40 G HN 0.331 7.855 8.290 -1.137 0.084 0.584 41 E N -2.366 117.331 120.200 -0.839 0.000 2.429 41 E HA 0.194 4.456 4.350 -0.145 0.000 0.276 41 E C -2.089 174.303 176.600 -0.347 0.000 0.953 41 E CA -1.819 54.338 56.400 -0.406 0.000 0.787 41 E CB 3.602 33.222 29.700 -0.134 0.000 1.307 41 E HN -0.434 7.428 8.360 -0.830 0.000 0.458 42 A N 0.152 123.079 122.820 0.179 0.000 2.425 42 A HA -0.139 4.478 4.320 0.342 -0.091 0.249 42 A C -0.730 176.918 177.584 0.107 0.000 1.084 42 A CA 1.200 53.400 52.037 0.272 0.000 0.781 42 A CB 0.240 19.449 19.000 0.348 0.000 1.019 42 A HN 0.487 8.804 8.150 0.279 0.000 0.490 43 V N 1.622 121.609 119.914 0.122 0.000 2.840 43 V HA 0.104 4.250 4.120 0.044 0.000 0.234 43 V C -0.058 176.103 176.094 0.112 0.000 1.159 43 V CA 1.452 63.800 62.300 0.080 0.000 1.194 43 V CB 1.287 33.142 31.823 0.053 0.000 0.971 43 V HN 0.839 9.031 8.190 0.196 0.116 0.494 44 Q N -2.352 117.556 119.800 0.179 0.000 2.472 44 Q HA 0.233 4.656 4.340 0.139 0.000 0.281 44 Q C -1.769 174.402 176.000 0.286 0.000 0.997 44 Q CA -1.120 54.790 55.803 0.178 0.000 0.828 44 Q CB 2.844 31.654 28.738 0.120 0.000 1.443 44 Q HN -0.369 8.050 8.270 0.248 0.000 0.390 45 D N -0.024 120.514 120.400 0.230 0.000 2.781 45 D HA -0.451 4.286 4.640 0.162 0.000 0.221 45 D C -0.029 176.432 176.300 0.268 0.000 1.224 45 D CA 1.079 55.228 54.000 0.248 0.000 0.625 45 D CB -1.644 39.304 40.800 0.248 0.000 0.987 45 D HN 0.735 9.203 8.370 0.164 0.000 0.402 46 G N -5.738 103.150 108.800 0.147 0.000 2.143 46 G HA2 -0.356 3.612 3.960 0.014 0.000 0.248 46 G HA3 -0.356 3.534 3.960 -0.116 0.000 0.248 46 G C -1.463 173.336 174.900 -0.168 0.000 0.991 46 G CA 0.163 45.248 45.100 -0.025 0.000 0.689 46 G HN 0.154 8.527 8.290 0.160 0.013 0.522 47 W N -0.095 121.305 121.300 0.166 0.000 2.689 47 W HA 0.587 5.601 4.660 0.253 -0.202 0.340 47 W C -1.350 175.305 176.519 0.227 0.000 1.060 47 W CA -1.240 56.225 57.345 0.200 0.000 1.218 47 W CB 2.634 32.168 29.460 0.123 0.000 1.410 47 W HN 0.110 8.373 8.180 0.411 0.163 0.528 48 G N -1.119 107.958 108.800 0.462 0.000 2.645 48 G HA2 0.711 4.751 3.960 0.034 0.000 0.292 48 G HA3 0.711 4.669 3.960 -0.122 -0.071 0.292 48 G C -2.621 172.131 174.900 -0.247 0.000 1.415 48 G CA -0.286 44.838 45.100 0.040 0.000 0.785 48 G HN 1.069 9.675 8.290 0.526 0.000 0.483 49 R N -2.195 117.951 120.500 -0.590 0.000 2.459 49 R HA 0.322 4.545 4.340 -0.195 0.000 0.281 49 R C -1.578 174.424 176.300 -0.496 0.000 1.050 49 R CA -0.660 55.195 56.100 -0.409 0.000 1.055 49 R CB 2.391 32.494 30.300 -0.329 0.000 1.045 49 R HN 0.269 8.124 8.270 -0.690 0.000 0.495 50 C N 3.759 122.933 119.300 -0.211 0.000 2.293 50 C HA 0.652 5.135 4.460 -0.163 -0.121 0.323 50 C C 0.941 175.868 174.990 -0.104 0.000 1.240 50 C CA -2.309 56.610 59.018 -0.166 0.000 1.497 50 C CB 0.665 28.265 27.740 -0.233 0.000 2.171 50 C HN 0.906 9.066 8.230 -0.117 0.000 0.465 51 T N 9.620 124.097 114.554 -0.128 0.000 3.820 51 T HA 0.012 4.348 4.350 -0.022 0.000 0.224 51 T C -0.987 173.775 174.700 0.103 0.000 0.869 51 T CA -0.233 61.845 62.100 -0.037 0.000 0.932 51 T CB -1.650 67.200 68.868 -0.031 0.000 1.259 51 T HN 0.667 8.816 8.240 -0.150 0.000 0.676 52 H N 3.401 122.465 119.070 -0.011 0.000 2.717 52 H HA 0.385 4.886 4.556 -0.091 0.000 0.366 52 H C -1.772 173.587 175.328 0.052 0.000 1.132 52 H CA -2.001 54.032 56.048 -0.026 0.000 1.180 52 H CB 1.411 31.134 29.762 -0.065 0.000 1.678 52 H HN -0.111 8.182 8.280 0.154 0.079 0.537 53 P HA -0.240 4.210 4.420 0.051 0.000 0.213 53 P C 0.519 177.871 177.300 0.086 0.000 1.176 53 P CA 2.596 65.733 63.100 0.061 0.000 0.919 53 P CB 0.005 31.708 31.700 0.005 0.000 0.791 54 D N -4.786 115.675 120.400 0.103 0.000 2.977 54 D HA -0.033 4.622 4.640 0.025 0.000 0.241 54 D C -0.793 175.521 176.300 0.024 0.000 1.206 54 D CA 0.487 54.532 54.000 0.076 0.000 0.902 54 D CB -2.461 38.378 40.800 0.064 0.000 1.131 54 D HN 0.528 8.962 8.370 0.106 0.000 0.447 55 F N -0.259 119.781 119.950 0.151 0.000 1.781 55 F HA -0.049 4.535 4.527 0.095 0.000 0.267 55 F C -0.476 175.296 175.800 -0.047 0.000 1.142 55 F CA 1.730 59.770 58.000 0.066 0.000 1.284 55 F CB 2.838 41.861 39.000 0.038 0.000 1.728 55 F HN 0.056 8.331 8.300 0.142 0.110 0.437 56 D N 0.941 121.454 120.400 0.188 0.000 2.271 56 D HA -0.268 4.400 4.640 0.046 0.000 0.207 56 D C 1.098 177.402 176.300 0.006 0.000 0.983 56 D CA 2.368 56.406 54.000 0.064 0.000 0.878 56 D CB 0.334 41.157 40.800 0.039 0.000 0.920 56 D HN 0.171 8.680 8.370 0.230 0.000 0.479 57 E N -2.770 117.432 120.200 0.004 0.000 2.196 57 E HA -0.399 3.945 4.350 -0.011 0.000 0.222 57 E C 0.343 176.886 176.600 -0.096 0.000 1.072 57 E CA 2.185 58.568 56.400 -0.029 0.000 0.902 57 E CB 0.398 30.105 29.700 0.012 0.000 0.780 57 E HN -0.563 7.786 8.360 0.038 0.034 0.467 58 V N -8.682 111.118 119.914 -0.189 0.000 2.960 58 V HA 0.370 4.465 4.120 -0.159 -0.070 0.315 58 V C -1.571 174.464 176.094 -0.099 0.000 1.087 58 V CA -3.282 58.886 62.300 -0.220 0.000 0.982 58 V CB 2.527 34.059 31.823 -0.484 0.000 1.039 58 V HN -0.251 7.704 8.190 -0.167 0.134 0.437 59 L N 2.226 123.420 121.223 -0.049 0.000 2.319 59 L HA 0.135 4.502 4.340 0.044 0.000 0.280 59 L C -1.222 175.811 176.870 0.272 0.000 1.099 59 L CA -0.435 54.447 54.840 0.069 0.000 0.828 59 L CB 0.964 43.045 42.059 0.036 0.000 1.150 59 L HN 0.564 8.624 8.230 -0.093 0.115 0.442 60 V N 2.021 122.120 119.914 0.307 0.000 2.743 60 V HA 0.381 4.750 4.120 0.414 0.000 0.301 60 V C -1.171 175.249 176.094 0.544 0.000 1.057 60 V CA -2.984 59.561 62.300 0.408 0.000 1.006 60 V CB 1.138 33.098 31.823 0.228 0.000 1.024 60 V HN 0.820 9.136 8.190 0.211 0.000 0.473 61 K N 3.934 124.475 120.400 0.234 0.000 2.412 61 K HA -0.148 3.753 4.320 -0.868 -0.101 0.281 61 K C 1.590 178.170 176.600 -0.033 0.000 1.027 61 K CA 0.659 56.664 56.287 -0.471 0.000 0.989 61 K CB 0.672 32.645 32.500 -0.877 0.000 0.935 61 K HN 0.493 9.052 8.250 0.515 0.000 0.475 62 A N 7.562 130.359 122.820 -0.038 0.000 1.978 62 A HA -0.253 3.907 4.320 -0.268 0.000 0.220 62 A C 1.482 178.922 177.584 -0.240 0.000 1.170 62 A CA 3.199 55.138 52.037 -0.164 0.000 0.636 62 A CB -0.094 18.807 19.000 -0.166 0.000 0.810 62 A HN 1.114 9.058 8.150 -0.140 0.122 0.448 63 E N -3.826 116.247 120.200 -0.212 0.000 2.502 63 E HA -0.058 4.198 4.350 -0.157 0.000 0.194 63 E C 0.208 176.731 176.600 -0.127 0.000 1.062 63 E CA 0.100 56.395 56.400 -0.174 0.000 0.867 63 E CB -0.237 29.348 29.700 -0.191 0.000 0.888 63 E HN 0.113 8.302 8.360 -0.266 0.012 0.510 64 G N -1.043 107.708 108.800 -0.082 0.000 2.535 64 G HA2 0.257 4.157 3.960 -0.188 0.000 0.282 64 G HA3 0.257 4.246 3.960 -0.039 -0.052 0.282 64 G C -2.459 172.508 174.900 0.112 0.000 1.350 64 G CA -0.845 44.211 45.100 -0.075 0.000 1.039 64 G HN -0.106 7.934 8.290 -0.058 0.215 0.509 65 W N -2.721 118.475 121.300 -0.175 0.000 3.059 65 W HA 0.344 5.067 4.660 0.105 0.000 0.329 65 W C -2.951 173.612 176.519 0.074 0.000 1.246 65 W CA 0.068 57.420 57.345 0.011 0.000 1.190 65 W CB 3.180 32.680 29.460 0.066 0.000 1.423 65 W HN 0.189 8.216 8.180 -0.255 0.000 0.571 66 C N 1.408 120.320 119.300 -0.647 0.000 3.291 66 C HA 0.529 4.933 4.460 -0.092 0.000 0.316 66 C C 0.726 174.780 174.990 -1.560 0.000 1.391 66 C CA -2.203 56.472 59.018 -0.570 0.000 1.394 66 C CB 3.901 31.689 27.740 0.080 0.000 1.744 66 C HN 0.096 7.451 8.230 -1.459 0.000 0.461 67 S N 2.964 118.254 115.700 -0.683 0.000 2.399 67 S HA -0.299 3.781 4.470 -0.651 0.000 0.231 67 S C 1.132 175.614 174.600 -0.196 0.000 1.022 67 S CA 3.185 61.141 58.200 -0.407 0.000 0.983 67 S CB -0.430 62.851 63.200 0.134 0.000 0.803 67 S HN 0.885 9.113 8.310 -0.137 0.000 0.480 68 V N -2.816 117.031 119.914 -0.111 0.000 3.444 68 V HA -0.107 4.067 4.120 0.090 0.000 0.271 68 V C -0.315 175.808 176.094 0.048 0.000 1.188 68 V CA -0.335 61.974 62.300 0.017 0.000 1.168 68 V CB -0.847 30.984 31.823 0.013 0.000 0.810 68 V HN -0.762 7.365 8.190 -0.080 0.016 0.500 69 Y N 2.164 122.265 120.300 -0.332 0.000 2.969 69 Y HA -0.490 3.904 4.550 -0.261 0.000 0.339 69 Y C -1.565 174.269 175.900 -0.110 0.000 1.272 69 Y CA 1.731 59.652 58.100 -0.299 0.000 1.577 69 Y CB 0.048 38.199 38.460 -0.515 0.000 1.234 69 Y HN -0.728 7.101 8.280 -0.442 0.186 0.590 70 A N 8.014 130.343 122.820 -0.818 0.000 2.371 70 A HA 0.532 4.724 4.320 -0.212 0.000 0.311 70 A C -2.851 174.155 177.584 -0.964 0.000 1.068 70 A CA -3.134 48.519 52.037 -0.639 0.000 0.744 70 A CB 2.150 20.785 19.000 -0.609 0.000 1.239 70 A HN 0.010 7.386 8.150 -1.290 0.000 0.435 71 P HA 0.008 4.306 4.420 -0.204 0.000 0.271 71 P C -0.455 176.678 177.300 -0.278 0.000 1.216 71 P CA -0.530 62.446 63.100 -0.206 0.000 0.776 71 P CB 0.544 32.273 31.700 0.049 0.000 0.881 72 A N 5.267 127.956 122.820 -0.219 0.000 3.118 72 A HA 0.044 4.234 4.320 -0.216 0.000 0.256 72 A C -1.234 176.294 177.584 -0.093 0.000 1.667 72 A CA -0.227 51.707 52.037 -0.173 0.000 1.338 72 A CB -1.143 17.771 19.000 -0.143 0.000 1.127 72 A HN 0.424 8.488 8.150 -0.144 0.000 0.634 73 S N 0.000 115.649 115.700 -0.084 0.000 2.498 73 S HA 0.000 4.445 4.470 -0.041 0.000 0.327 73 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 73 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 73 S HN 0.000 8.162 8.310 -0.115 0.079 0.517