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 2yuq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEDN RRPLWEPEET VVIALYDYQT NDPQELALRR NEEYCLLDSS DATA SEQUENCE EIHWWRVQDR NGHEGYVPSS YLVEKSPNNL ETYEW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.203 115.498 115.700 0.002 0.000 2.537 2 S HA 0.306 4.778 4.470 0.002 0.000 0.270 2 S C -0.245 174.356 174.600 0.002 0.000 1.142 2 S CA -0.435 57.767 58.200 0.002 0.000 0.870 2 S CB 1.978 65.179 63.200 0.002 0.000 1.112 2 S HN 0.024 8.336 8.310 0.003 0.000 0.466 3 S N 2.082 117.783 115.700 0.002 0.000 2.626 3 S HA 0.141 4.612 4.470 0.002 0.000 0.257 3 S C -0.295 174.306 174.600 0.001 0.000 1.288 3 S CA 0.151 58.352 58.200 0.002 0.000 0.980 3 S CB 0.649 63.850 63.200 0.001 0.000 0.975 3 S HN 0.172 8.483 8.310 0.002 0.000 0.577 4 G N 0.047 108.847 108.800 0.001 0.000 2.619 4 G HA2 0.015 3.975 3.960 0.001 0.000 0.201 4 G HA3 0.015 3.975 3.960 0.001 0.000 0.201 4 G C 0.746 175.646 174.900 0.000 0.000 1.188 4 G CA 0.274 45.375 45.100 0.001 0.000 0.663 4 G HN 0.287 8.577 8.290 0.001 0.000 0.757 5 S N -1.013 114.687 115.700 -0.000 0.000 2.591 5 S HA 0.395 4.864 4.470 -0.001 0.000 0.235 5 S C 0.220 174.820 174.600 -0.001 0.000 1.074 5 S CA 0.383 58.583 58.200 -0.001 0.000 0.925 5 S CB 0.856 64.055 63.200 -0.001 0.000 0.818 5 S HN -0.233 8.077 8.310 -0.000 0.000 0.535 6 S N 0.747 116.447 115.700 -0.001 0.000 2.557 6 S HA 0.239 4.709 4.470 -0.000 0.000 0.291 6 S C -0.191 174.410 174.600 0.000 0.000 1.116 6 S CA -0.196 58.004 58.200 -0.000 0.000 0.992 6 S CB 1.572 64.772 63.200 -0.001 0.000 1.028 6 S HN -0.344 7.965 8.310 -0.000 0.000 0.484 7 G N 1.334 110.134 108.800 0.001 0.000 3.337 7 G HA2 0.117 4.077 3.960 0.001 0.000 0.246 7 G HA3 0.117 4.077 3.960 0.001 0.000 0.246 7 G C -0.711 174.190 174.900 0.002 0.000 1.131 7 G CA -0.101 45.000 45.100 0.001 0.000 0.773 7 G HN 0.282 8.573 8.290 0.001 0.000 0.544 8 E N 1.079 121.279 120.200 0.001 0.000 2.141 8 E HA 0.163 4.515 4.350 0.002 0.000 0.259 8 E C -1.286 175.315 176.600 0.002 0.000 0.883 8 E CA -0.912 55.489 56.400 0.002 0.000 0.744 8 E CB 0.898 30.599 29.700 0.001 0.000 1.150 8 E HN -0.218 8.064 8.360 0.001 0.078 0.420 9 D N 3.150 123.552 120.400 0.003 0.000 2.359 9 D HA -0.046 4.595 4.640 0.002 0.000 0.250 9 D C 0.070 176.371 176.300 0.003 0.000 1.264 9 D CA 0.590 54.591 54.000 0.003 0.000 0.911 9 D CB -0.049 40.753 40.800 0.004 0.000 1.056 9 D HN 0.235 8.607 8.370 0.003 0.000 0.499 10 N N 3.204 121.905 118.700 0.001 0.000 2.610 10 N HA -0.054 4.688 4.740 0.003 0.000 0.309 10 N C -0.985 174.525 175.510 -0.000 0.000 1.536 10 N CA -0.415 52.636 53.050 0.001 0.000 0.954 10 N CB 0.275 38.762 38.487 -0.001 0.000 1.310 10 N HN 0.195 8.575 8.380 0.000 0.000 0.502 11 R N 0.452 120.954 120.500 0.002 0.000 2.441 11 R HA 0.099 4.436 4.340 -0.004 0.000 0.300 11 R C -0.345 175.957 176.300 0.004 0.000 1.284 11 R CA -0.400 55.700 56.100 0.001 0.000 1.069 11 R CB -0.902 29.401 30.300 0.004 0.000 1.087 11 R HN -0.001 8.206 8.270 0.004 0.065 0.519 12 R N 6.214 126.713 120.500 -0.001 0.000 2.531 12 R HA 0.253 4.599 4.340 0.011 0.000 0.273 12 R C -1.053 175.247 176.300 0.001 0.000 1.070 12 R CA -1.833 54.268 56.100 0.003 0.000 1.112 12 R CB -0.370 29.928 30.300 -0.003 0.000 1.049 12 R HN -0.102 8.164 8.270 -0.006 0.000 0.508 13 P HA 0.043 4.485 4.420 0.037 0.000 0.275 13 P C -1.217 176.066 177.300 -0.028 0.000 1.270 13 P CA -0.284 62.835 63.100 0.031 0.000 0.791 13 P CB 0.798 32.551 31.700 0.088 0.000 1.089 14 L N -4.314 116.854 121.223 -0.092 0.000 2.435 14 L HA 0.130 4.356 4.340 -0.190 0.000 0.195 14 L C 0.496 177.220 176.870 -0.243 0.000 1.072 14 L CA 0.092 54.769 54.840 -0.272 0.000 0.833 14 L CB -0.250 41.485 42.059 -0.541 0.000 1.081 14 L HN 0.239 8.454 8.230 -0.026 0.000 0.485 15 W N -2.354 118.935 121.300 -0.018 0.000 1.722 15 W HA -0.130 4.520 4.660 -0.017 0.000 0.351 15 W C 0.067 176.582 176.519 -0.007 0.000 1.496 15 W CA -0.537 56.800 57.345 -0.014 0.000 1.625 15 W CB 0.365 29.818 29.460 -0.010 0.000 1.398 15 W HN -0.599 7.404 8.180 -0.296 0.000 0.727 16 E N 0.792 121.152 120.200 0.266 0.000 2.207 16 E HA 0.244 4.660 4.350 0.111 0.000 0.270 16 E C -1.068 175.603 176.600 0.117 0.000 0.927 16 E CA -2.079 54.406 56.400 0.141 0.000 0.799 16 E CB 0.143 29.902 29.700 0.099 0.000 1.172 16 E HN -0.251 8.312 8.360 0.339 0.000 0.404 17 P HA -0.067 4.388 4.420 0.058 0.000 0.234 17 P C -0.653 176.673 177.300 0.043 0.000 1.167 17 P CA 0.884 64.019 63.100 0.057 0.000 0.763 17 P CB 0.840 32.568 31.700 0.047 0.000 0.835 18 E N -1.889 118.338 120.200 0.045 0.000 2.127 18 E HA -0.036 4.330 4.350 0.026 0.000 0.191 18 E C 0.203 176.819 176.600 0.027 0.000 0.964 18 E CA 0.348 56.768 56.400 0.032 0.000 0.832 18 E CB 0.021 29.739 29.700 0.031 0.000 0.790 18 E HN -0.220 8.092 8.360 0.056 0.081 0.465 19 E N -1.170 119.054 120.200 0.041 0.000 2.366 19 E HA -0.063 4.295 4.350 0.014 0.000 0.266 19 E C -0.083 176.518 176.600 0.002 0.000 1.051 19 E CA -0.487 55.930 56.400 0.029 0.000 0.884 19 E CB 0.194 29.934 29.700 0.066 0.000 1.006 19 E HN -0.295 8.101 8.360 0.060 0.000 0.417 20 T N 4.398 118.936 114.554 -0.028 0.000 2.751 20 T HA -0.130 4.198 4.350 -0.038 0.000 0.290 20 T C -1.113 173.532 174.700 -0.092 0.000 0.919 20 T CA 1.088 63.157 62.100 -0.052 0.000 1.136 20 T CB 0.148 68.974 68.868 -0.070 0.000 0.875 20 T HN 0.309 8.532 8.240 -0.029 0.000 0.532 21 V N 8.991 128.830 119.914 -0.125 0.000 2.384 21 V HA 0.433 4.491 4.120 -0.336 -0.140 0.287 21 V C -1.123 174.870 176.094 -0.168 0.000 1.020 21 V CA -1.149 60.991 62.300 -0.267 0.000 0.850 21 V CB 1.038 32.605 31.823 -0.428 0.000 0.987 21 V HN 0.488 8.627 8.190 -0.085 0.000 0.436 22 V N 3.908 123.749 119.914 -0.120 0.000 2.994 22 V HA 1.134 5.433 4.120 -0.006 -0.183 0.318 22 V C -1.387 174.713 176.094 0.010 0.000 1.085 22 V CA -3.926 58.371 62.300 -0.006 0.000 0.998 22 V CB 2.576 34.464 31.823 0.108 0.000 1.063 22 V HN 0.591 8.691 8.190 -0.152 0.000 0.447 23 I N -1.526 119.067 120.570 0.038 0.000 2.730 23 I HA 0.489 4.942 4.170 0.168 -0.183 0.298 23 I C -1.214 174.939 176.117 0.061 0.000 1.089 23 I CA -2.135 59.211 61.300 0.077 0.000 1.041 23 I CB 4.218 42.233 38.000 0.024 0.000 1.235 23 I HN 0.220 8.412 8.210 0.025 0.033 0.423 24 A N 3.484 126.366 122.820 0.103 0.000 2.289 24 A HA 0.543 5.007 4.320 0.056 -0.110 0.298 24 A C 0.222 177.768 177.584 -0.064 0.000 1.208 24 A CA -1.752 50.324 52.037 0.064 0.000 0.845 24 A CB 0.996 20.076 19.000 0.134 0.000 1.125 24 A HN 0.050 8.316 8.150 0.195 0.000 0.517 25 L N 2.670 123.731 121.223 -0.269 0.000 2.156 25 L HA -0.195 3.863 4.340 -0.470 0.000 0.208 25 L C -0.920 175.400 176.870 -0.917 0.000 1.095 25 L CA 2.062 56.485 54.840 -0.695 0.000 0.770 25 L CB 0.352 41.775 42.059 -1.061 0.000 0.914 25 L HN -0.222 7.777 8.230 -0.205 0.109 0.439 26 Y N -9.100 111.127 120.300 -0.122 0.000 2.609 26 Y HA 0.138 4.687 4.550 -0.001 0.000 0.342 26 Y C -2.280 173.756 175.900 0.227 0.000 1.058 26 Y CA -2.721 55.359 58.100 -0.034 0.000 1.055 26 Y CB 3.385 41.706 38.460 -0.233 0.000 1.292 26 Y HN -0.789 7.325 8.280 -0.244 0.020 0.476 27 D N -1.659 118.969 120.400 0.380 0.000 2.402 27 D HA -0.142 4.823 4.640 0.314 -0.136 0.235 27 D C -1.404 175.135 176.300 0.398 0.000 1.226 27 D CA -0.314 53.884 54.000 0.329 0.000 0.918 27 D CB -1.285 39.642 40.800 0.211 0.000 1.043 27 D HN 0.086 8.656 8.370 0.333 0.000 0.506 28 Y N 4.179 124.652 120.300 0.289 0.000 2.336 28 Y HA -0.111 4.551 4.550 0.187 0.000 0.331 28 Y C -1.144 174.791 175.900 0.058 0.000 1.211 28 Y CA 0.856 59.025 58.100 0.115 0.000 1.346 28 Y CB 1.510 39.857 38.460 -0.189 0.000 1.271 28 Y HN -0.550 8.038 8.280 0.512 0.000 0.538 29 Q N 4.828 124.173 119.800 -0.757 0.000 2.389 29 Q HA 0.341 4.418 4.340 -0.439 0.000 0.277 29 Q C -1.947 173.556 176.000 -0.827 0.000 1.082 29 Q CA -1.744 53.702 55.803 -0.595 0.000 0.810 29 Q CB 3.596 32.193 28.738 -0.235 0.000 1.374 29 Q HN 0.101 7.878 8.270 -0.822 0.000 0.422 30 T N 1.642 115.907 114.554 -0.482 0.000 2.843 30 T HA 0.192 4.375 4.350 -0.279 0.000 0.302 30 T C -1.232 173.374 174.700 -0.157 0.000 1.232 30 T CA -1.153 60.762 62.100 -0.308 0.000 1.009 30 T CB 0.651 69.377 68.868 -0.237 0.000 1.254 30 T HN 0.168 8.204 8.240 -0.340 0.000 0.504 31 N N 1.584 120.223 118.700 -0.101 0.000 2.234 31 N HA 0.304 5.001 4.740 -0.072 0.000 0.227 31 N C -1.240 174.236 175.510 -0.056 0.000 1.151 31 N CA 0.255 53.264 53.050 -0.069 0.000 0.865 31 N CB 0.883 39.339 38.487 -0.052 0.000 1.066 31 N HN 0.333 8.659 8.380 -0.090 0.000 0.515 32 D N 1.569 121.933 120.400 -0.059 0.000 2.248 32 D HA 0.401 5.016 4.640 -0.043 0.000 0.246 32 D C -0.862 175.409 176.300 -0.048 0.000 1.027 32 D CA -2.409 51.562 54.000 -0.048 0.000 0.853 32 D CB 2.007 42.778 40.800 -0.049 0.000 1.243 32 D HN -0.300 7.953 8.370 -0.071 0.075 0.462 33 P HA -0.129 4.261 4.420 -0.050 0.000 0.217 33 P C 0.133 177.401 177.300 -0.054 0.000 1.151 33 P CA 1.584 64.656 63.100 -0.047 0.000 0.828 33 P CB 0.895 32.571 31.700 -0.040 0.000 0.788 34 Q N -2.508 117.262 119.800 -0.049 0.000 2.291 34 Q HA -0.216 4.059 4.340 -0.108 0.000 0.206 34 Q C -0.075 175.871 176.000 -0.089 0.000 0.976 34 Q CA 1.333 57.094 55.803 -0.069 0.000 0.875 34 Q CB -0.674 28.067 28.738 0.005 0.000 0.927 34 Q HN 0.474 8.722 8.270 -0.038 0.000 0.450 35 E N -1.303 118.873 120.200 -0.040 0.000 2.248 35 E HA 0.050 4.599 4.350 0.019 -0.188 0.272 35 E C -1.252 175.358 176.600 0.016 0.000 1.008 35 E CA -1.081 55.321 56.400 0.003 0.000 0.856 35 E CB 1.788 31.500 29.700 0.020 0.000 1.120 35 E HN -0.921 7.269 8.360 -0.040 0.146 0.397 36 L N 1.484 122.754 121.223 0.079 0.000 2.346 36 L HA 0.287 4.652 4.340 0.040 0.000 0.274 36 L C -1.714 175.231 176.870 0.125 0.000 1.007 36 L CA -1.270 53.618 54.840 0.080 0.000 0.818 36 L CB 3.016 45.127 42.059 0.088 0.000 1.284 36 L HN -0.347 7.964 8.230 0.134 0.000 0.424 37 A N 4.777 127.637 122.820 0.067 0.000 2.310 37 A HA 0.169 4.558 4.320 -0.000 -0.069 0.300 37 A C -0.725 176.934 177.584 0.125 0.000 1.269 37 A CA -0.975 51.089 52.037 0.045 0.000 0.909 37 A CB -0.097 18.891 19.000 -0.021 0.000 1.144 37 A HN 0.198 8.380 8.150 0.054 0.000 0.540 38 L N 3.273 124.590 121.223 0.157 0.000 2.466 38 L HA -0.009 4.273 4.340 -0.097 0.000 0.257 38 L C 0.060 177.055 176.870 0.208 0.000 1.189 38 L CA -0.342 54.535 54.840 0.063 0.000 0.813 38 L CB 0.970 43.035 42.059 0.011 0.000 1.118 38 L HN 0.144 8.542 8.230 0.280 0.000 0.471 39 R N -0.352 120.318 120.500 0.284 0.000 2.562 39 R HA 0.227 4.707 4.340 0.234 0.000 0.298 39 R C -1.356 175.093 176.300 0.248 0.000 0.961 39 R CA -1.970 54.299 56.100 0.282 0.000 0.881 39 R CB 3.273 33.754 30.300 0.301 0.000 1.159 39 R HN -0.333 8.132 8.270 0.325 0.000 0.450 40 R N 4.914 125.526 120.500 0.186 0.000 2.484 40 R HA -0.401 4.149 4.340 0.090 -0.155 0.293 40 R C -0.466 175.891 176.300 0.095 0.000 1.023 40 R CA 1.468 57.638 56.100 0.118 0.000 1.037 40 R CB -0.087 30.275 30.300 0.103 0.000 0.951 40 R HN 0.445 8.826 8.270 0.185 0.000 0.418 41 N N 0.776 119.512 118.700 0.060 0.000 2.816 41 N HA -0.371 4.385 4.740 0.027 0.000 0.247 41 N C -1.934 173.636 175.510 0.100 0.000 1.100 41 N CA 1.784 54.867 53.050 0.055 0.000 0.687 41 N CB -1.889 36.622 38.487 0.040 0.000 1.003 41 N HN 0.535 8.930 8.380 0.025 0.000 0.554 42 E N -1.889 118.411 120.200 0.167 0.000 2.246 42 E HA 0.206 4.624 4.350 0.112 0.000 0.266 42 E C -1.489 175.243 176.600 0.219 0.000 0.880 42 E CA -1.321 55.191 56.400 0.187 0.000 0.762 42 E CB 3.811 33.670 29.700 0.265 0.000 1.180 42 E HN -0.698 7.775 8.360 0.187 0.000 0.416 43 E N 3.815 124.035 120.200 0.032 0.000 2.371 43 E HA 0.548 5.095 4.350 0.018 -0.187 0.257 43 E C -0.551 175.837 176.600 -0.353 0.000 1.134 43 E CA -0.006 56.330 56.400 -0.108 0.000 0.919 43 E CB 1.420 30.934 29.700 -0.309 0.000 1.025 43 E HN 0.381 8.774 8.360 0.056 0.000 0.438 44 Y N -2.905 117.155 120.300 -0.400 0.000 2.482 44 Y HA 0.197 4.607 4.550 -0.232 0.000 0.334 44 Y C -1.087 174.569 175.900 -0.406 0.000 1.091 44 Y CA -0.768 57.153 58.100 -0.298 0.000 1.027 44 Y CB 4.268 42.695 38.460 -0.055 0.000 1.306 44 Y HN 0.670 8.710 8.280 -0.259 0.084 0.446 45 C N 3.559 122.750 119.300 -0.182 0.000 2.566 45 C HA 0.105 4.429 4.460 -0.227 0.000 0.393 45 C C -0.807 174.186 174.990 0.006 0.000 1.309 45 C CA -0.321 58.637 59.018 -0.101 0.000 1.801 45 C CB 0.793 28.586 27.740 0.088 0.000 2.493 45 C HN 0.344 8.539 8.230 -0.059 0.000 0.575 46 L N 8.576 129.780 121.223 -0.032 0.000 2.485 46 L HA -0.132 4.213 4.340 0.009 0.000 0.279 46 L C -0.793 176.043 176.870 -0.056 0.000 1.124 46 L CA 0.665 55.480 54.840 -0.042 0.000 0.888 46 L CB 0.151 42.140 42.059 -0.117 0.000 1.217 46 L HN -0.148 8.039 8.230 -0.071 0.000 0.464 47 L N 6.795 128.003 121.223 -0.025 0.000 2.007 47 L HA -0.138 4.195 4.340 -0.012 0.000 0.205 47 L C 0.341 177.170 176.870 -0.068 0.000 1.073 47 L CA 2.063 56.890 54.840 -0.023 0.000 0.744 47 L CB 0.521 42.585 42.059 0.009 0.000 0.898 47 L HN 0.483 8.717 8.230 0.008 0.000 0.435 48 D N -6.468 113.873 120.400 -0.098 0.000 2.937 48 D HA 0.298 4.829 4.640 -0.182 0.000 0.215 48 D C -1.472 174.675 176.300 -0.255 0.000 1.274 48 D CA -0.022 53.890 54.000 -0.146 0.000 0.869 48 D CB 3.607 44.373 40.800 -0.057 0.000 1.675 48 D HN -0.469 7.859 8.370 -0.069 0.000 0.538 49 S N 2.912 118.343 115.700 -0.447 0.000 2.602 49 S HA 0.168 4.064 4.470 -0.958 0.000 0.246 49 S C 1.182 175.648 174.600 -0.223 0.000 1.009 49 S CA 0.445 58.194 58.200 -0.753 0.000 1.052 49 S CB 0.091 62.519 63.200 -1.286 0.000 0.778 49 S HN 0.308 8.390 8.310 -0.381 0.000 0.455 50 S N 1.821 117.478 115.700 -0.072 0.000 2.390 50 S HA -0.290 4.175 4.470 -0.008 0.000 0.234 50 S C 0.431 175.077 174.600 0.076 0.000 1.063 50 S CA 2.561 60.772 58.200 0.018 0.000 1.108 50 S CB 0.106 63.342 63.200 0.059 0.000 0.975 50 S HN -0.029 8.134 8.310 -0.077 0.100 0.442 51 E N -1.108 119.189 120.200 0.162 0.000 2.330 51 E HA 0.110 4.529 4.350 0.115 0.000 0.256 51 E C -0.029 176.739 176.600 0.280 0.000 1.146 51 E CA -0.766 55.747 56.400 0.189 0.000 0.945 51 E CB 1.397 31.226 29.700 0.214 0.000 1.182 51 E HN -0.389 8.092 8.360 0.194 -0.004 0.480 52 I N -1.506 119.094 120.570 0.049 0.000 3.132 52 I HA -0.053 4.219 4.170 0.170 0.000 0.255 52 I C 0.290 176.140 176.117 -0.447 0.000 1.118 52 I CA 1.439 62.649 61.300 -0.151 0.000 1.463 52 I CB 0.737 38.481 38.000 -0.425 0.000 1.356 52 I HN 0.003 8.195 8.210 -0.029 0.000 0.463 53 H N -3.534 115.350 119.070 -0.310 0.000 2.457 53 H HA -0.124 4.058 4.556 -0.624 0.000 0.294 53 H C -0.031 174.797 175.328 -0.833 0.000 1.064 53 H CA 1.656 57.302 56.048 -0.669 0.000 1.330 53 H CB 0.428 29.698 29.762 -0.820 0.000 1.395 53 H HN -0.217 7.631 8.280 -0.720 0.000 0.541 54 W N -2.202 119.111 121.300 0.022 0.000 2.538 54 W HA 0.302 5.186 4.660 0.008 -0.220 0.322 54 W C -1.576 175.130 176.519 0.312 0.000 1.028 54 W CA -1.990 55.390 57.345 0.058 0.000 1.228 54 W CB 1.869 31.292 29.460 -0.062 0.000 1.356 54 W HN -0.476 7.695 8.180 0.025 0.024 0.452 55 W N 1.697 123.160 121.300 0.271 0.000 2.632 55 W HA 0.349 5.112 4.660 0.171 0.000 0.328 55 W C -0.768 175.891 176.519 0.233 0.000 1.044 55 W CA -2.688 54.769 57.345 0.187 0.000 1.225 55 W CB 3.173 32.680 29.460 0.079 0.000 1.396 55 W HN 0.501 8.994 8.180 0.521 0.000 0.499 56 R N 3.906 124.614 120.500 0.346 0.000 2.210 56 R HA 0.512 5.184 4.340 0.210 -0.205 0.338 56 R C -1.083 175.289 176.300 0.121 0.000 1.062 56 R CA -0.372 55.850 56.100 0.204 0.000 0.902 56 R CB 0.911 31.293 30.300 0.136 0.000 1.050 56 R HN 0.220 8.636 8.270 0.243 0.000 0.461 57 V N 0.213 120.202 119.914 0.126 0.000 3.155 57 V HA 0.970 5.347 4.120 0.098 -0.198 0.313 57 V C -2.401 173.781 176.094 0.146 0.000 1.162 57 V CA -3.873 58.503 62.300 0.127 0.000 1.048 57 V CB 4.104 36.019 31.823 0.153 0.000 1.092 57 V HN -0.416 7.850 8.190 0.126 0.000 0.447 58 Q N -0.882 119.039 119.800 0.202 0.000 2.372 58 Q HA 0.347 4.969 4.340 0.205 -0.158 0.273 58 Q C -1.928 174.264 176.000 0.320 0.000 1.078 58 Q CA -2.010 53.924 55.803 0.218 0.000 0.806 58 Q CB 3.846 32.669 28.738 0.141 0.000 1.332 58 Q HN 0.088 8.478 8.270 0.200 0.000 0.435 59 D N 5.127 125.698 120.400 0.284 0.000 2.398 59 D HA 0.083 4.727 4.640 0.007 0.000 0.247 59 D C 0.891 177.195 176.300 0.007 0.000 1.227 59 D CA -0.193 53.885 54.000 0.130 0.000 0.980 59 D CB 2.844 43.712 40.800 0.115 0.000 1.106 59 D HN -0.020 8.373 8.370 0.239 0.121 0.493 60 R N -0.939 119.520 120.500 -0.069 0.000 2.189 60 R HA -0.175 4.196 4.340 0.052 0.000 0.218 60 R C 0.887 177.106 176.300 -0.135 0.000 1.074 60 R CA 1.918 57.991 56.100 -0.045 0.000 0.991 60 R CB -0.160 30.089 30.300 -0.084 0.000 0.883 60 R HN 0.415 8.576 8.270 -0.182 0.000 0.457 61 N N -0.842 117.716 118.700 -0.237 0.000 2.305 61 N HA 0.061 4.702 4.740 -0.165 0.000 0.179 61 N C 0.172 175.523 175.510 -0.264 0.000 1.019 61 N CA 0.944 53.824 53.050 -0.284 0.000 0.869 61 N CB 0.826 39.066 38.487 -0.411 0.000 1.000 61 N HN -0.138 8.345 8.380 -0.289 -0.276 0.431 62 G N -2.774 105.816 108.800 -0.349 0.000 2.370 62 G HA2 -0.188 3.760 3.960 -0.019 0.000 0.225 62 G HA3 -0.188 3.763 3.960 -0.014 0.000 0.225 62 G C -2.177 172.781 174.900 0.098 0.000 1.109 62 G CA -0.361 44.690 45.100 -0.082 0.000 0.871 62 G HN -0.264 7.731 8.290 -0.493 0.000 0.498 63 H N -1.626 117.502 119.070 0.097 0.000 2.638 63 H HA 0.217 4.807 4.556 0.057 0.000 0.317 63 H C -1.307 174.085 175.328 0.107 0.000 1.006 63 H CA -1.804 54.299 56.048 0.091 0.000 1.222 63 H CB 1.293 31.119 29.762 0.106 0.000 1.419 63 H HN -0.132 8.077 8.280 -0.118 0.000 0.489 64 E N 4.313 124.611 120.200 0.164 0.000 2.243 64 E HA 0.865 5.470 4.350 0.125 -0.180 0.260 64 E C -0.884 175.720 176.600 0.006 0.000 0.985 64 E CA -1.898 54.553 56.400 0.086 0.000 0.858 64 E CB 2.662 32.385 29.700 0.038 0.000 1.210 64 E HN 0.161 8.605 8.360 0.141 0.000 0.411 65 G N -2.846 105.916 108.800 -0.062 0.000 2.327 65 G HA2 0.044 3.826 3.960 -0.371 0.000 0.291 65 G HA3 0.044 3.945 3.960 -0.098 0.000 0.291 65 G C -2.470 172.341 174.900 -0.148 0.000 1.290 65 G CA 0.105 45.092 45.100 -0.188 0.000 0.857 65 G HN -0.448 7.825 8.290 -0.028 0.000 0.520 66 Y N -0.235 120.080 120.300 0.026 0.000 2.327 66 Y HA 0.318 5.085 4.550 0.140 -0.133 0.336 66 Y C -0.121 175.844 175.900 0.109 0.000 1.035 66 Y CA -0.556 57.571 58.100 0.045 0.000 1.165 66 Y CB 0.718 39.079 38.460 -0.165 0.000 1.181 66 Y HN -0.355 7.831 8.280 -0.158 0.000 0.494 67 V N -2.171 117.995 119.914 0.420 0.000 2.962 67 V HA 0.536 4.760 4.120 0.173 0.000 0.313 67 V C -2.246 174.002 176.094 0.256 0.000 1.099 67 V CA -4.658 57.789 62.300 0.246 0.000 0.971 67 V CB 2.402 34.262 31.823 0.061 0.000 1.028 67 V HN 0.010 8.495 8.190 0.491 0.000 0.430 68 P HA 0.450 4.640 4.420 -0.698 -0.189 0.268 68 P C 1.185 178.292 177.300 -0.322 0.000 1.282 68 P CA -0.859 61.969 63.100 -0.452 0.000 0.880 68 P CB -0.756 30.536 31.700 -0.680 0.000 0.971 69 S N 5.979 121.430 115.700 -0.416 0.000 2.413 69 S HA -0.516 3.674 4.470 -0.468 0.000 0.237 69 S C 0.793 175.181 174.600 -0.355 0.000 1.044 69 S CA 3.874 61.735 58.200 -0.565 0.000 1.024 69 S CB -0.848 61.688 63.200 -1.106 0.000 0.829 69 S HN 0.245 8.270 8.310 -0.475 0.000 0.475 70 S N 1.323 116.880 115.700 -0.239 0.000 2.365 70 S HA -0.265 4.120 4.470 -0.142 0.000 0.225 70 S C 1.680 176.323 174.600 0.072 0.000 1.039 70 S CA 2.657 60.814 58.200 -0.072 0.000 1.033 70 S CB -0.446 62.761 63.200 0.011 0.000 0.887 70 S HN 0.105 8.191 8.310 -0.308 0.039 0.447 71 Y N -2.361 117.866 120.300 -0.121 0.000 2.200 71 Y HA -0.195 4.380 4.550 0.041 0.000 0.290 71 Y C 0.905 176.750 175.900 -0.091 0.000 1.137 71 Y CA 2.045 60.120 58.100 -0.042 0.000 1.163 71 Y CB 0.443 38.896 38.460 -0.013 0.000 0.988 71 Y HN -0.222 8.168 8.280 0.341 0.094 0.518 72 L N -3.818 117.435 121.223 0.050 0.000 2.456 72 L HA 0.098 4.565 4.340 0.034 -0.107 0.272 72 L C 0.339 177.189 176.870 -0.033 0.000 1.189 72 L CA 0.619 55.464 54.840 0.009 0.000 0.846 72 L CB 0.471 42.551 42.059 0.036 0.000 1.111 72 L HN -0.815 7.355 8.230 0.027 0.076 0.475 73 V N -3.414 116.496 119.914 -0.006 0.000 2.841 73 V HA 0.415 4.513 4.120 -0.036 0.000 0.310 73 V C -1.388 174.714 176.094 0.014 0.000 1.090 73 V CA -2.943 59.345 62.300 -0.020 0.000 0.930 73 V CB 3.950 35.743 31.823 -0.050 0.000 1.014 73 V HN 0.395 8.603 8.190 0.018 -0.007 0.425 74 E N 4.885 125.098 120.200 0.021 0.000 2.217 74 E HA -0.171 4.204 4.350 0.043 0.000 0.279 74 E C -0.493 176.106 176.600 -0.001 0.000 1.068 74 E CA -0.214 56.203 56.400 0.028 0.000 0.882 74 E CB 0.266 29.991 29.700 0.041 0.000 1.039 74 E HN 0.338 8.703 8.360 0.009 0.000 0.418 75 K N 7.642 128.033 120.400 -0.014 0.000 2.321 75 K HA -0.316 3.992 4.320 -0.021 0.000 0.266 75 K C -0.243 176.351 176.600 -0.011 0.000 1.215 75 K CA 0.557 56.832 56.287 -0.020 0.000 1.225 75 K CB -0.543 31.938 32.500 -0.031 0.000 0.827 75 K HN -0.348 7.891 8.250 -0.019 0.000 0.478 76 S N 5.391 121.083 115.700 -0.012 0.000 2.593 76 S HA -0.174 4.287 4.470 -0.015 0.000 0.303 76 S C -1.230 173.366 174.600 -0.007 0.000 1.267 76 S CA 0.319 58.511 58.200 -0.012 0.000 1.047 76 S CB -0.170 63.023 63.200 -0.013 0.000 0.777 76 S HN 0.048 8.349 8.310 -0.015 0.000 0.498 77 P HA 0.091 4.511 4.420 -0.001 0.000 0.272 77 P C -1.387 175.913 177.300 -0.001 0.000 1.223 77 P CA 0.145 63.241 63.100 -0.006 0.000 0.784 77 P CB 0.755 32.444 31.700 -0.018 0.000 0.923 78 N N 1.159 119.863 118.700 0.007 0.000 2.431 78 N HA -0.002 4.743 4.740 0.009 0.000 0.275 78 N C -1.400 174.120 175.510 0.017 0.000 1.091 78 N CA -0.308 52.748 53.050 0.011 0.000 0.922 78 N CB 2.082 40.577 38.487 0.014 0.000 1.666 78 N HN -0.467 7.918 8.380 0.009 0.000 0.484 79 N N 1.207 119.918 118.700 0.018 0.000 2.702 79 N HA -0.345 4.409 4.740 0.024 0.000 0.255 79 N C -1.716 173.810 175.510 0.027 0.000 0.983 79 N CA 0.714 53.778 53.050 0.023 0.000 0.768 79 N CB -1.256 37.244 38.487 0.022 0.000 0.918 79 N HN 0.171 8.561 8.380 0.016 0.000 0.540 80 L N -1.075 120.165 121.223 0.029 0.000 2.406 80 L HA 0.158 4.521 4.340 0.038 0.000 0.270 80 L C -0.313 176.589 176.870 0.053 0.000 0.982 80 L CA -0.372 54.490 54.840 0.036 0.000 0.843 80 L CB 0.871 42.946 42.059 0.026 0.000 1.225 80 L HN -0.376 7.864 8.230 0.025 0.005 0.412 81 E N 6.824 127.068 120.200 0.074 0.000 2.026 81 E HA 0.257 4.697 4.350 0.151 0.000 0.253 81 E C -0.972 175.726 176.600 0.163 0.000 1.056 81 E CA -1.054 55.420 56.400 0.124 0.000 0.927 81 E CB -1.035 28.725 29.700 0.100 0.000 1.172 81 E HN 0.321 8.717 8.360 0.061 0.000 0.445 82 T N 2.896 117.566 114.554 0.193 0.000 2.933 82 T HA 0.185 4.682 4.350 0.245 0.000 0.305 82 T C -1.354 173.515 174.700 0.282 0.000 1.092 82 T CA -0.295 61.939 62.100 0.222 0.000 1.008 82 T CB 1.688 70.623 68.868 0.112 0.000 1.102 82 T HN -0.315 8.007 8.240 0.136 0.000 0.469 83 Y N 2.409 122.741 120.300 0.054 0.000 2.350 83 Y HA 0.118 4.711 4.550 0.072 0.000 0.338 83 Y C -0.110 175.856 175.900 0.110 0.000 0.961 83 Y CA -0.641 57.507 58.100 0.081 0.000 1.100 83 Y CB 1.695 40.208 38.460 0.088 0.000 1.179 83 Y HN 0.202 8.711 8.280 0.383 0.000 0.454 84 E N 5.688 125.993 120.200 0.174 0.000 1.924 84 E HA 0.083 4.526 4.350 0.155 0.000 0.261 84 E C -1.204 175.513 176.600 0.195 0.000 1.088 84 E CA 0.004 56.491 56.400 0.144 0.000 0.909 84 E CB -0.501 29.230 29.700 0.051 0.000 1.112 84 E HN 0.334 8.736 8.360 0.071 0.000 0.425 85 W N 0.000 121.345 121.300 0.075 0.000 2.388 85 W HA 0.000 4.693 4.660 0.055 0.000 0.303 85 W CA 0.000 57.382 57.345 0.062 0.000 1.226 85 W CB 0.000 29.507 29.460 0.078 0.000 1.126 85 W HN 0.000 8.406 8.180 0.376 0.000 0.535