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 5bir_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI TQTGASGNNF DATA SEQUENCE VEcT 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 c N 1.809 120.400 118.600 -0.015 0.000 2.138 2 c HA 0.345 4.915 4.570 -0.000 0.000 0.398 2 c C 0.995 175.059 174.090 -0.043 0.000 1.029 2 c CA -0.370 55.952 56.329 -0.012 0.000 1.426 2 c CB -1.861 40.633 42.510 -0.027 0.000 1.652 2 c HN 0.714 8.944 8.230 -0.000 0.000 0.486 3 D N 0.646 121.013 120.400 -0.055 0.000 2.149 3 D HA -0.022 4.618 4.640 -0.000 0.000 0.201 3 D C -0.062 175.944 176.300 -0.490 0.000 0.972 3 D CA 1.549 55.389 54.000 -0.267 0.000 0.835 3 D CB 0.229 40.874 40.800 -0.258 0.000 0.966 3 D HN 0.557 8.927 8.370 -0.000 0.000 0.476 4 Y N -0.456 119.891 120.300 0.078 0.000 2.425 4 Y HA 0.351 4.901 4.550 -0.000 0.000 0.344 4 Y C -0.114 175.845 175.900 0.098 0.000 0.969 4 Y CA -0.802 57.356 58.100 0.097 0.000 1.052 4 Y CB 2.195 40.744 38.460 0.148 0.000 1.215 4 Y HN -0.417 7.863 8.280 -0.000 0.000 0.451 5 T N 2.317 116.994 114.554 0.205 0.000 2.842 5 T HA 0.301 4.651 4.350 -0.000 0.000 0.308 5 T C -0.873 173.910 174.700 0.139 0.000 1.041 5 T CA -0.458 61.711 62.100 0.115 0.000 0.964 5 T CB -0.051 68.844 68.868 0.046 0.000 0.972 5 T HN 0.652 8.892 8.240 -0.000 0.000 0.460 6 c N 4.178 122.871 118.600 0.155 0.000 2.170 6 c HA 0.705 5.275 4.570 -0.000 0.000 0.339 6 c C 1.765 175.910 174.090 0.091 0.000 1.056 6 c CA 0.038 56.464 56.329 0.162 0.000 1.535 6 c CB -1.353 41.334 42.510 0.296 0.000 1.785 6 c HN 1.269 9.499 8.230 -0.000 0.000 0.440 7 G N 3.737 112.576 108.800 0.065 0.000 2.846 7 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.317 7 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.317 7 G C 1.099 176.007 174.900 0.015 0.000 1.210 7 G CA 0.890 46.013 45.100 0.037 0.000 0.972 7 G HN 1.145 9.435 8.290 -0.000 0.000 0.567 8 S N 0.789 116.489 115.700 0.000 0.000 2.559 8 S HA 0.358 4.828 4.470 -0.000 0.000 0.226 8 S C 0.399 174.962 174.600 -0.061 0.000 1.000 8 S CA 0.332 58.518 58.200 -0.022 0.000 0.948 8 S CB 0.316 63.506 63.200 -0.017 0.000 0.870 8 S HN 0.636 8.946 8.310 -0.000 0.000 0.497 9 N N 0.943 119.592 118.700 -0.085 0.000 2.473 9 N HA 0.451 5.191 4.740 -0.000 0.000 0.291 9 N C -1.383 173.932 175.510 -0.325 0.000 1.083 9 N CA -0.278 52.629 53.050 -0.239 0.000 0.951 9 N CB 1.585 39.912 38.487 -0.267 0.000 1.164 9 N HN 0.158 8.538 8.380 -0.000 0.000 0.480 10 c N 2.314 120.635 118.600 -0.465 0.000 2.379 10 c HA 0.551 5.121 4.570 -0.000 0.000 0.323 10 c C -0.980 172.793 174.090 -0.529 0.000 1.262 10 c CA -0.535 55.593 56.329 -0.335 0.000 1.581 10 c CB -0.684 41.714 42.510 -0.187 0.000 2.221 10 c HN 0.592 8.822 8.230 -0.000 0.000 0.497 11 Y N 1.792 122.155 120.300 0.106 0.000 2.462 11 Y HA 0.535 5.085 4.550 0.000 0.000 0.346 11 Y C 0.607 176.612 175.900 0.174 0.000 0.976 11 Y CA -0.506 57.673 58.100 0.131 0.000 1.044 11 Y CB 1.596 40.138 38.460 0.136 0.000 1.230 11 Y HN 0.667 8.947 8.280 -0.000 0.000 0.455 12 S N -0.148 115.733 115.700 0.302 0.000 2.672 12 S HA 0.271 4.741 4.470 -0.000 0.000 0.276 12 S C 0.874 175.639 174.600 0.274 0.000 1.207 12 S CA -0.340 57.986 58.200 0.209 0.000 1.002 12 S CB 1.502 64.776 63.200 0.122 0.000 0.998 12 S HN 0.640 8.950 8.310 -0.000 0.000 0.542 13 S N 1.187 117.014 115.700 0.213 0.000 2.399 13 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 13 S C 2.042 176.720 174.600 0.130 0.000 1.022 13 S CA 1.472 59.804 58.200 0.220 0.000 0.983 13 S CB -0.639 62.643 63.200 0.136 0.000 0.803 13 S HN 0.746 9.056 8.310 -0.000 0.000 0.480 14 S N 1.538 117.296 115.700 0.098 0.000 2.383 14 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 14 S C 1.454 176.095 174.600 0.069 0.000 1.026 14 S CA 0.943 59.182 58.200 0.065 0.000 0.981 14 S CB -0.349 62.884 63.200 0.056 0.000 0.818 14 S HN 0.491 8.801 8.310 -0.000 0.000 0.472 15 D N 1.289 121.755 120.400 0.110 0.000 2.117 15 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 15 D C 2.036 178.349 176.300 0.022 0.000 0.987 15 D CA 0.795 54.865 54.000 0.117 0.000 0.829 15 D CB -0.432 40.530 40.800 0.270 0.000 0.961 15 D HN 0.217 8.587 8.370 -0.000 0.000 0.460 16 V N 0.712 120.622 119.914 -0.006 0.000 2.427 16 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 16 V C 2.527 178.572 176.094 -0.083 0.000 1.051 16 V CA 1.448 63.672 62.300 -0.126 0.000 1.048 16 V CB -0.379 31.315 31.823 -0.215 0.000 0.666 16 V HN 0.122 8.312 8.190 -0.000 0.000 0.456 17 S N -0.447 115.233 115.700 -0.033 0.000 2.383 17 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 17 S C 2.095 176.663 174.600 -0.053 0.000 1.026 17 S CA 1.821 59.993 58.200 -0.047 0.000 0.981 17 S CB -0.238 62.947 63.200 -0.024 0.000 0.818 17 S HN 0.690 9.000 8.310 -0.000 0.000 0.472 18 T N 1.970 116.513 114.554 -0.019 0.000 2.857 18 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 18 T C 2.101 176.808 174.700 0.012 0.000 1.048 18 T CA 1.046 63.145 62.100 -0.003 0.000 1.139 18 T CB -0.332 68.553 68.868 0.027 0.000 0.874 18 T HN 0.417 8.657 8.240 -0.000 0.000 0.455 19 A N 1.215 124.057 122.820 0.037 0.000 1.898 19 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 19 A C 2.275 179.895 177.584 0.060 0.000 1.181 19 A CA 1.513 53.644 52.037 0.156 0.000 0.620 19 A CB -0.670 18.395 19.000 0.108 0.000 0.819 19 A HN 0.497 8.647 8.150 -0.000 0.000 0.442 20 Q N -0.588 119.166 119.800 -0.076 0.000 2.084 20 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 20 Q C 2.197 177.927 176.000 -0.450 0.000 0.978 20 Q CA 1.453 57.102 55.803 -0.258 0.000 0.844 20 Q CB -0.306 28.309 28.738 -0.205 0.000 0.898 20 Q HN 0.616 8.886 8.270 -0.000 0.000 0.426 21 A N 0.471 123.123 122.820 -0.281 0.000 1.933 21 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 21 A C 2.180 179.593 177.584 -0.285 0.000 1.175 21 A CA 1.571 53.462 52.037 -0.242 0.000 0.628 21 A CB -0.699 18.215 19.000 -0.143 0.000 0.814 21 A HN 0.524 8.674 8.150 -0.000 0.000 0.444 22 A N -0.663 121.967 122.820 -0.317 0.000 1.929 22 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 22 A C 2.330 179.386 177.584 -0.880 0.000 1.176 22 A CA 1.651 53.459 52.037 -0.380 0.000 0.628 22 A CB -1.109 17.828 19.000 -0.106 0.000 0.816 22 A HN 0.637 8.787 8.150 -0.000 0.000 0.444 23 G N -1.875 106.098 108.800 -1.377 0.000 2.394 23 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.215 23 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.215 23 G C 1.535 175.970 174.900 -0.776 0.000 1.165 23 G CA 1.110 45.257 45.100 -1.589 0.000 0.784 23 G HN 0.493 8.783 8.290 -0.000 0.000 0.535 24 Y N 1.697 121.363 120.300 -1.057 0.000 2.181 24 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 24 Y C 2.765 178.454 175.900 -0.351 0.000 1.146 24 Y CA 2.083 59.734 58.100 -0.748 0.000 1.164 24 Y CB -0.095 37.898 38.460 -0.779 0.000 0.982 24 Y HN 0.201 8.481 8.280 -0.000 0.000 0.515 25 K N 0.452 120.644 120.400 -0.346 0.000 2.063 25 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 25 K C 1.889 178.312 176.600 -0.295 0.000 1.048 25 K CA 1.900 58.015 56.287 -0.287 0.000 0.928 25 K CB -0.697 31.682 32.500 -0.201 0.000 0.713 25 K HN 0.459 8.709 8.250 -0.000 0.000 0.442 26 L N -0.232 120.813 121.223 -0.297 0.000 2.156 26 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 26 L C 2.410 179.191 176.870 -0.149 0.000 1.095 26 L CA 1.435 56.160 54.840 -0.192 0.000 0.770 26 L CB -0.600 41.354 42.059 -0.175 0.000 0.914 26 L HN 0.432 8.662 8.230 -0.000 0.000 0.439 27 H N 0.343 119.230 119.070 -0.305 0.000 2.357 27 H HA -0.147 4.409 4.556 0.000 0.000 0.301 27 H C 1.997 177.098 175.328 -0.379 0.000 1.082 27 H CA 1.578 57.436 56.048 -0.317 0.000 1.342 27 H CB 0.260 29.823 29.762 -0.332 0.000 1.389 27 H HN 0.038 8.318 8.280 -0.000 0.000 0.511 28 E N 0.075 119.845 120.200 -0.718 0.000 2.274 28 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 28 E C 1.046 177.418 176.600 -0.379 0.000 0.996 28 E CA 0.716 56.720 56.400 -0.659 0.000 0.840 28 E CB -0.059 29.210 29.700 -0.720 0.000 0.772 28 E HN 0.537 8.897 8.360 -0.000 0.000 0.491 29 D N -1.188 119.042 120.400 -0.284 0.000 2.339 29 D HA 0.109 4.749 4.640 -0.000 0.000 0.217 29 D C 1.027 177.246 176.300 -0.135 0.000 1.050 29 D CA 0.772 54.667 54.000 -0.174 0.000 0.856 29 D CB 0.437 41.158 40.800 -0.132 0.000 0.922 29 D HN 0.248 8.618 8.370 -0.000 0.000 0.518 30 G N 1.203 109.904 108.800 -0.165 0.000 2.168 30 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 30 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 30 G C 0.213 175.093 174.900 -0.034 0.000 0.977 30 G CA 0.213 45.250 45.100 -0.105 0.000 0.659 30 G HN 0.376 8.666 8.290 -0.000 0.000 0.533 31 E N 0.521 120.708 120.200 -0.022 0.000 2.248 31 E HA 0.607 4.957 4.350 -0.000 0.000 0.272 31 E C 0.460 177.118 176.600 0.096 0.000 1.008 31 E CA 0.178 56.598 56.400 0.032 0.000 0.856 31 E CB 1.149 30.863 29.700 0.022 0.000 1.120 31 E HN 0.401 8.761 8.360 -0.000 0.000 0.397 32 T N -1.855 112.782 114.554 0.139 0.000 2.906 32 T HA 0.651 5.001 4.350 -0.000 0.000 0.295 32 T C -0.470 174.382 174.700 0.253 0.000 1.061 32 T CA -0.948 61.292 62.100 0.233 0.000 1.000 32 T CB 1.258 70.260 68.868 0.223 0.000 1.103 32 T HN 0.281 8.521 8.240 -0.000 0.000 0.486 33 V N -1.630 118.512 119.914 0.380 0.000 2.823 33 V HA 1.010 5.130 4.120 -0.000 0.000 0.312 33 V C 0.443 176.778 176.094 0.402 0.000 1.072 33 V CA 0.028 62.522 62.300 0.325 0.000 0.937 33 V CB 0.643 32.636 31.823 0.283 0.000 1.013 33 V HN 2.118 10.308 8.190 -0.000 0.000 0.430 34 G N 2.390 111.350 108.800 0.266 0.000 2.707 34 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 34 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 34 G C 0.347 175.383 174.900 0.226 0.000 1.315 34 G CA 0.000 45.287 45.100 0.312 0.000 0.832 34 G HN 1.366 9.656 8.290 -0.000 0.000 0.573 35 S N 0.099 115.919 115.700 0.200 0.000 2.383 35 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 35 S C 1.929 176.573 174.600 0.074 0.000 1.026 35 S CA 1.675 59.949 58.200 0.122 0.000 0.981 35 S CB -0.195 63.075 63.200 0.116 0.000 0.818 35 S HN 0.618 8.928 8.310 -0.000 0.000 0.472 36 N N 1.325 120.059 118.700 0.057 0.000 2.383 36 N HA 0.169 4.909 4.740 -0.000 0.000 0.192 36 N C -0.385 174.976 175.510 -0.249 0.000 1.141 36 N CA 0.079 53.037 53.050 -0.153 0.000 0.851 36 N CB 0.057 38.403 38.487 -0.235 0.000 0.976 36 N HN 0.065 8.445 8.380 -0.000 0.000 0.465 37 S N 0.704 116.384 115.700 -0.032 0.000 3.477 37 S HA -0.220 4.250 4.470 -0.000 0.000 0.426 37 S C -0.633 174.076 174.600 0.180 0.000 0.874 37 S CA 0.250 58.508 58.200 0.097 0.000 1.341 37 S CB -1.856 61.387 63.200 0.072 0.000 0.917 37 S HN 0.333 8.643 8.310 -0.000 0.000 0.607 38 Y N 1.614 122.142 120.300 0.380 0.000 2.304 38 Y HA 0.435 4.985 4.550 -0.000 0.000 0.328 38 Y C -1.656 174.615 175.900 0.619 0.000 1.123 38 Y CA -2.153 56.202 58.100 0.426 0.000 1.218 38 Y CB 0.616 39.187 38.460 0.185 0.000 1.207 38 Y HN 0.173 8.453 8.280 -0.000 0.000 0.495 39 P HA 0.106 4.526 4.420 -0.000 0.000 0.280 39 P C -0.927 176.624 177.300 0.417 0.000 1.244 39 P CA 0.081 63.545 63.100 0.606 0.000 0.784 39 P CB 0.897 32.918 31.700 0.535 0.000 0.913 40 H N 0.648 119.915 119.070 0.329 0.000 2.824 40 H HA 0.510 5.066 4.556 -0.000 0.000 0.345 40 H C -0.676 174.785 175.328 0.221 0.000 1.252 40 H CA -1.327 54.857 56.048 0.226 0.000 1.246 40 H CB 1.272 31.064 29.762 0.051 0.000 1.908 40 H HN 0.203 8.483 8.280 -0.000 0.000 0.601 41 K N 0.872 121.479 120.400 0.345 0.000 2.412 41 K HA 0.024 4.344 4.320 -0.000 0.000 0.281 41 K C -1.431 175.221 176.600 0.086 0.000 1.027 41 K CA -0.184 56.105 56.287 0.004 0.000 0.989 41 K CB 0.223 32.674 32.500 -0.082 0.000 0.935 41 K HN 0.436 8.686 8.250 -0.000 0.000 0.475 42 Y N 3.871 124.063 120.300 -0.180 0.000 2.331 42 Y HA 0.221 4.771 4.550 -0.000 0.000 0.338 42 Y C -0.007 175.794 175.900 -0.165 0.000 0.992 42 Y CA -0.456 57.550 58.100 -0.157 0.000 1.121 42 Y CB 1.126 39.470 38.460 -0.193 0.000 1.184 42 Y HN 0.754 9.034 8.280 -0.000 0.000 0.469 43 N N 3.283 121.458 118.700 -0.875 0.000 2.424 43 N HA -0.066 4.674 4.740 -0.000 0.000 0.178 43 N C -0.148 174.886 175.510 -0.795 0.000 1.060 43 N CA 0.382 52.936 53.050 -0.826 0.000 0.901 43 N CB 0.010 37.774 38.487 -1.204 0.000 0.979 43 N HN 0.655 9.035 8.380 -0.000 0.000 0.451 44 N N -0.309 117.687 118.700 -1.173 0.000 2.740 44 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 44 N C -0.560 174.717 175.510 -0.387 0.000 1.062 44 N CA 0.255 52.934 53.050 -0.618 0.000 0.704 44 N CB -1.447 36.986 38.487 -0.091 0.000 0.968 44 N HN 0.333 8.713 8.380 -0.000 0.000 0.547 45 Y N -0.221 119.878 120.300 -0.335 0.000 2.497 45 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 45 Y C 2.020 177.775 175.900 -0.241 0.000 1.137 45 Y CA 1.069 59.041 58.100 -0.214 0.000 1.285 45 Y CB -0.056 38.322 38.460 -0.138 0.000 0.991 45 Y HN 0.271 8.551 8.280 -0.000 0.000 0.556 46 E N -0.536 119.523 120.200 -0.235 0.000 2.216 46 E HA 0.104 4.453 4.350 -0.000 0.000 0.192 46 E C 1.699 177.947 176.600 -0.587 0.000 0.988 46 E CA 0.852 56.953 56.400 -0.499 0.000 0.834 46 E CB -0.297 28.784 29.700 -1.032 0.000 0.772 46 E HN 0.357 8.717 8.360 -0.000 0.000 0.479 47 G N 0.716 109.212 108.800 -0.506 0.000 2.289 47 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 47 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 47 G C -0.384 174.302 174.900 -0.355 0.000 1.089 47 G CA -0.222 44.679 45.100 -0.331 0.000 0.939 47 G HN 0.079 8.369 8.290 -0.000 0.000 0.499 48 F N 0.027 119.734 119.950 -0.405 0.000 2.459 48 F HA 0.437 4.964 4.527 -0.000 0.000 0.346 48 F C 1.250 176.708 175.800 -0.571 0.000 1.128 48 F CA -0.057 57.570 58.000 -0.621 0.000 1.268 48 F CB 0.525 38.783 39.000 -1.237 0.000 1.161 48 F HN 0.313 8.613 8.300 -0.000 0.000 0.583 49 D N 3.729 124.068 120.400 -0.102 0.000 2.631 49 D HA 0.340 4.980 4.640 -0.000 0.000 0.227 49 D C -0.601 175.768 176.300 0.115 0.000 1.146 49 D CA -0.427 53.576 54.000 0.005 0.000 1.009 49 D CB -1.056 39.771 40.800 0.045 0.000 1.057 49 D HN 0.205 8.575 8.370 -0.000 0.000 0.509 50 F N 0.863 120.853 119.950 0.066 0.000 2.467 50 F HA 0.259 4.786 4.527 -0.000 0.000 0.362 50 F C 1.960 177.819 175.800 0.099 0.000 1.090 50 F CA -1.215 56.794 58.000 0.015 0.000 1.202 50 F CB 1.383 40.287 39.000 -0.160 0.000 1.113 50 F HN 0.234 8.534 8.300 -0.000 0.000 0.541 51 S N 1.231 117.092 115.700 0.269 0.000 2.402 51 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 51 S C 0.831 175.538 174.600 0.177 0.000 1.021 51 S CA 0.770 59.077 58.200 0.179 0.000 0.974 51 S CB -0.225 63.047 63.200 0.121 0.000 0.800 51 S HN 0.482 8.792 8.310 -0.000 0.000 0.484 52 V N 0.696 120.734 119.914 0.207 0.000 3.134 52 V HA 0.713 4.833 4.120 -0.000 0.000 0.313 52 V C 0.161 176.418 176.094 0.272 0.000 1.069 52 V CA -1.017 61.397 62.300 0.189 0.000 1.048 52 V CB 1.441 33.344 31.823 0.134 0.000 1.119 52 V HN 0.273 8.463 8.190 -0.000 0.000 0.461 53 S N 1.681 117.455 115.700 0.124 0.000 2.616 53 S HA 0.494 4.964 4.470 -0.000 0.000 0.277 53 S C 0.295 174.683 174.600 -0.354 0.000 1.234 53 S CA 0.179 58.365 58.200 -0.023 0.000 1.028 53 S CB 1.182 64.365 63.200 -0.029 0.000 0.988 53 S HN 1.878 10.188 8.310 -0.000 0.000 0.522 54 S N 2.467 117.734 115.700 -0.721 0.000 2.576 54 S HA 0.316 4.786 4.470 -0.000 0.000 0.272 54 S C -2.204 172.109 174.600 -0.479 0.000 1.352 54 S CA -0.937 56.603 58.200 -1.100 0.000 1.021 54 S CB -0.515 62.243 63.200 -0.737 0.000 0.887 54 S HN 0.765 9.075 8.310 -0.000 0.000 0.542 55 P HA 0.243 4.663 4.420 -0.000 0.000 0.280 55 P C -1.350 175.541 177.300 -0.682 0.000 1.244 55 P CA -0.275 62.497 63.100 -0.548 0.000 0.784 55 P CB 0.123 31.599 31.700 -0.374 0.000 0.913 56 Y N 1.833 121.828 120.300 -0.508 0.000 2.334 56 Y HA 0.386 4.936 4.550 0.000 0.000 0.328 56 Y C 0.234 175.587 175.900 -0.912 0.000 1.130 56 Y CA -0.019 57.776 58.100 -0.507 0.000 1.163 56 Y CB 0.956 39.321 38.460 -0.158 0.000 1.207 56 Y HN 0.304 8.584 8.280 -0.000 0.000 0.471 57 Y N 0.332 120.422 120.300 -0.349 0.000 2.425 57 Y HA 0.390 4.940 4.550 -0.000 0.000 0.344 57 Y C -0.370 175.143 175.900 -0.645 0.000 0.969 57 Y CA -1.497 56.272 58.100 -0.552 0.000 1.052 57 Y CB 1.697 39.612 38.460 -0.908 0.000 1.215 57 Y HN 0.538 8.818 8.280 -0.000 0.000 0.451 58 E N 2.826 122.913 120.200 -0.188 0.000 2.204 58 E HA 0.377 4.727 4.350 -0.000 0.000 0.276 58 E C -1.413 175.241 176.600 0.091 0.000 0.974 58 E CA -0.875 55.423 56.400 -0.169 0.000 0.815 58 E CB 2.532 32.093 29.700 -0.231 0.000 1.119 58 E HN 0.688 9.048 8.360 -0.000 0.000 0.393 59 W N 3.616 124.845 121.300 -0.117 0.000 3.097 59 W HA 0.341 5.001 4.660 0.000 0.000 0.335 59 W C -3.104 173.221 176.519 -0.323 0.000 1.114 59 W CA -2.528 54.757 57.345 -0.101 0.000 1.231 59 W CB 2.150 31.727 29.460 0.195 0.000 1.388 59 W HN 0.414 8.594 8.180 -0.000 0.000 0.485 60 P HA 0.174 4.594 4.420 -0.000 0.000 0.271 60 P C -0.479 176.385 177.300 -0.726 0.000 1.220 60 P CA 0.295 62.784 63.100 -1.018 0.000 0.768 60 P CB 1.156 31.933 31.700 -1.538 0.000 0.848 61 I N 4.028 124.341 120.570 -0.428 0.000 2.377 61 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 61 I C -1.013 175.000 176.117 -0.173 0.000 0.987 61 I CA -1.005 60.105 61.300 -0.317 0.000 1.185 61 I CB 0.686 38.382 38.000 -0.506 0.000 1.341 61 I HN 0.109 8.319 8.210 -0.000 0.000 0.455 62 L N 6.902 128.112 121.223 -0.021 0.000 2.282 62 L HA 0.317 4.656 4.340 -0.000 0.000 0.288 62 L C 1.452 178.476 176.870 0.257 0.000 1.033 62 L CA -0.439 54.462 54.840 0.102 0.000 0.807 62 L CB 1.865 43.969 42.059 0.076 0.000 1.209 62 L HN 0.761 8.991 8.230 -0.000 0.000 0.423 63 S N -0.194 115.663 115.700 0.261 0.000 2.440 63 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 63 S C 1.782 176.430 174.600 0.081 0.000 1.010 63 S CA 1.139 59.441 58.200 0.170 0.000 0.972 63 S CB -0.281 62.943 63.200 0.040 0.000 0.774 63 S HN 0.812 9.122 8.310 -0.000 0.000 0.501 64 S N 0.669 116.421 115.700 0.087 0.000 2.436 64 S HA 0.366 4.836 4.470 -0.000 0.000 0.228 64 S C 1.816 176.458 174.600 0.071 0.000 1.014 64 S CA 0.765 59.000 58.200 0.058 0.000 0.950 64 S CB -0.804 62.425 63.200 0.048 0.000 0.784 64 S HN 1.510 9.820 8.310 -0.000 0.000 0.504 65 G N 0.616 109.481 108.800 0.108 0.000 2.195 65 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.224 65 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.224 65 G C -0.375 174.576 174.900 0.086 0.000 0.990 65 G CA 0.024 45.186 45.100 0.103 0.000 0.639 65 G HN 0.520 8.810 8.290 -0.000 0.000 0.514 66 D N 0.406 120.851 120.400 0.076 0.000 2.341 66 D HA 0.462 5.102 4.640 -0.000 0.000 0.245 66 D C 0.637 176.990 176.300 0.088 0.000 1.106 66 D CA 0.001 54.040 54.000 0.066 0.000 0.905 66 D CB 1.832 42.660 40.800 0.046 0.000 1.202 66 D HN 0.096 8.466 8.370 -0.000 0.000 0.426 67 V N 2.975 122.949 119.914 0.100 0.000 2.546 67 V HA -0.011 4.109 4.120 -0.000 0.000 0.284 67 V C 0.003 176.188 176.094 0.152 0.000 1.050 67 V CA -0.640 61.760 62.300 0.168 0.000 0.981 67 V CB 0.797 32.730 31.823 0.183 0.000 0.990 67 V HN 0.404 8.594 8.190 -0.000 0.000 0.474 68 Y N 4.330 124.632 120.300 0.004 0.000 2.721 68 Y HA 0.095 4.645 4.550 -0.000 0.000 0.329 68 Y C 1.270 177.169 175.900 -0.002 0.000 1.211 68 Y CA 0.830 58.814 58.100 -0.193 0.000 1.512 68 Y CB 0.921 38.922 38.460 -0.765 0.000 1.249 68 Y HN 0.710 8.990 8.280 -0.000 0.000 0.549 69 S N 2.558 117.848 115.700 -0.684 0.000 2.937 69 S HA 0.411 4.881 4.470 -0.000 0.000 0.252 69 S C 0.838 175.132 174.600 -0.511 0.000 1.022 69 S CA -0.021 57.947 58.200 -0.387 0.000 1.079 69 S CB 0.082 63.183 63.200 -0.165 0.000 1.035 69 S HN 1.553 9.863 8.310 -0.000 0.000 0.594 70 G N -0.079 108.050 108.800 -1.118 0.000 2.192 70 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.193 70 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.193 70 G C 0.592 175.296 174.900 -0.327 0.000 0.999 70 G CA -0.117 44.668 45.100 -0.526 0.000 0.659 70 G HN 1.020 9.310 8.290 -0.000 0.000 0.503 71 G N 0.114 108.636 108.800 -0.465 0.000 2.666 71 G HA2 0.485 4.445 3.960 -0.000 0.000 0.207 71 G HA3 0.485 4.445 3.960 -0.000 0.000 0.207 71 G C 0.562 175.548 174.900 0.142 0.000 1.481 71 G CA 0.727 45.770 45.100 -0.096 0.000 1.071 71 G HN 1.081 9.371 8.290 -0.000 0.000 0.572 72 S N 1.449 117.229 115.700 0.132 0.000 2.481 72 S HA 0.221 4.691 4.470 -0.000 0.000 0.282 72 S C -0.392 174.322 174.600 0.189 0.000 1.243 72 S CA -0.916 57.374 58.200 0.150 0.000 1.078 72 S CB 0.952 64.201 63.200 0.082 0.000 0.916 72 S HN 0.363 8.673 8.310 -0.000 0.000 0.495 73 P HA 0.091 4.511 4.420 -0.000 0.000 0.217 73 P C 0.975 178.175 177.300 -0.167 0.000 1.150 73 P CA 1.289 64.268 63.100 -0.203 0.000 0.832 73 P CB -0.626 30.899 31.700 -0.291 0.000 0.787 74 G N -0.283 108.491 108.800 -0.043 0.000 2.741 74 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.222 74 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.222 74 G C 0.851 175.733 174.900 -0.029 0.000 1.364 74 G CA 0.029 45.114 45.100 -0.025 0.000 0.866 74 G HN 0.409 8.699 8.290 -0.000 0.000 0.555 75 A N -0.865 121.952 122.820 -0.005 0.000 2.132 75 A HA 0.403 4.723 4.320 -0.000 0.000 0.213 75 A C 0.754 178.375 177.584 0.060 0.000 1.154 75 A CA 1.874 53.916 52.037 0.008 0.000 0.753 75 A CB -0.014 18.992 19.000 0.009 0.000 0.826 75 A HN 0.656 8.806 8.150 -0.000 0.000 0.469 76 D N 0.232 120.651 120.400 0.031 0.000 2.185 76 D HA 0.588 5.228 4.640 -0.000 0.000 0.247 76 D C -0.211 176.028 176.300 -0.102 0.000 1.027 76 D CA -0.170 53.841 54.000 0.018 0.000 0.861 76 D CB 1.126 41.954 40.800 0.047 0.000 1.202 76 D HN 0.056 8.426 8.370 -0.000 0.000 0.453 77 R N 0.477 120.899 120.500 -0.129 0.000 2.698 77 R HA 0.521 4.861 4.340 -0.000 0.000 0.275 77 R C -1.130 175.001 176.300 -0.283 0.000 1.001 77 R CA -0.983 54.976 56.100 -0.236 0.000 0.896 77 R CB 2.043 32.187 30.300 -0.260 0.000 1.218 77 R HN 0.269 8.539 8.270 -0.000 0.000 0.462 78 V N 2.280 122.066 119.914 -0.213 0.000 2.481 78 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 78 V C -0.661 175.350 176.094 -0.139 0.000 1.042 78 V CA -0.557 61.641 62.300 -0.170 0.000 0.928 78 V CB 1.774 33.570 31.823 -0.045 0.000 0.986 78 V HN 0.443 8.633 8.190 -0.000 0.000 0.462 79 V N 8.274 128.017 119.914 -0.284 0.000 2.378 79 V HA 0.562 4.682 4.120 -0.000 0.000 0.288 79 V C -0.351 175.570 176.094 -0.288 0.000 1.016 79 V CA -0.434 61.606 62.300 -0.433 0.000 0.840 79 V CB 1.021 32.386 31.823 -0.763 0.000 0.994 79 V HN 0.816 9.006 8.190 -0.000 0.000 0.431 80 F N 3.324 123.206 119.950 -0.114 0.000 2.654 80 F HA 0.873 5.400 4.527 -0.000 0.000 0.334 80 F C -0.211 175.679 175.800 0.151 0.000 1.078 80 F CA -1.139 56.840 58.000 -0.034 0.000 0.986 80 F CB 1.278 40.258 39.000 -0.032 0.000 1.362 80 F HN 0.463 8.763 8.300 -0.000 0.000 0.498 81 N N -0.438 118.457 118.700 0.325 0.000 2.813 81 N HA 0.252 4.992 4.740 -0.000 0.000 0.320 81 N C 0.335 176.142 175.510 0.496 0.000 1.315 81 N CA -0.450 52.784 53.050 0.306 0.000 0.871 81 N CB 0.436 39.020 38.487 0.162 0.000 1.241 81 N HN 0.753 9.133 8.380 -0.000 0.000 0.602 82 E N -0.807 119.641 120.200 0.413 0.000 2.268 82 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 82 E C 0.178 177.024 176.600 0.410 0.000 0.995 82 E CA 1.251 57.937 56.400 0.476 0.000 0.836 82 E CB -0.422 29.491 29.700 0.355 0.000 0.763 82 E HN 0.700 9.060 8.360 -0.000 0.000 0.491 83 N N 0.043 118.870 118.700 0.212 0.000 2.270 83 N HA 0.103 4.843 4.740 -0.000 0.000 0.198 83 N C -0.474 174.946 175.510 -0.151 0.000 1.117 83 N CA 0.271 53.359 53.050 0.064 0.000 0.845 83 N CB 0.064 38.577 38.487 0.043 0.000 0.980 83 N HN 0.162 8.542 8.380 -0.000 0.000 0.486 84 N N 0.901 119.419 118.700 -0.303 0.000 2.754 84 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 84 N C -1.167 174.198 175.510 -0.241 0.000 1.093 84 N CA 0.055 52.733 53.050 -0.620 0.000 0.699 84 N CB -0.488 37.232 38.487 -1.279 0.000 1.016 84 N HN 0.423 8.803 8.380 -0.000 0.000 0.552 85 Q N 0.730 120.497 119.800 -0.055 0.000 2.235 85 Q HA 0.384 4.724 4.340 -0.000 0.000 0.250 85 Q C -0.194 175.812 176.000 0.009 0.000 0.909 85 Q CA -0.636 55.152 55.803 -0.025 0.000 0.910 85 Q CB 1.854 30.599 28.738 0.011 0.000 1.223 85 Q HN 0.289 8.559 8.270 -0.000 0.000 0.432 86 L N 1.663 122.866 121.223 -0.033 0.000 2.313 86 L HA 0.304 4.644 4.340 -0.000 0.000 0.282 86 L C 0.332 177.117 176.870 -0.141 0.000 1.092 86 L CA 0.508 55.305 54.840 -0.071 0.000 0.831 86 L CB 0.820 42.831 42.059 -0.079 0.000 1.159 86 L HN 0.825 9.055 8.230 -0.000 0.000 0.442 87 A N 3.768 126.394 122.820 -0.323 0.000 1.887 87 A HA 0.651 4.971 4.320 -0.000 0.000 0.212 87 A C 0.941 178.097 177.584 -0.713 0.000 1.198 87 A CA 0.898 52.542 52.037 -0.653 0.000 0.628 87 A CB -0.517 17.716 19.000 -1.278 0.000 0.847 87 A HN 0.974 9.124 8.150 -0.000 0.000 0.449 88 G N -2.606 105.787 108.800 -0.679 0.000 2.356 88 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 88 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 88 G C -1.809 172.847 174.900 -0.407 0.000 1.423 88 G CA -0.043 44.828 45.100 -0.381 0.000 0.806 88 G HN 0.539 8.829 8.290 -0.000 0.000 0.527 89 V N 1.202 120.910 119.914 -0.343 0.000 2.409 89 V HA 0.673 4.793 4.120 -0.000 0.000 0.291 89 V C 0.359 176.307 176.094 -0.243 0.000 1.020 89 V CA -0.551 61.518 62.300 -0.386 0.000 0.848 89 V CB 0.770 32.212 31.823 -0.634 0.000 0.990 89 V HN 0.861 9.051 8.190 -0.000 0.000 0.430 90 I N 1.430 121.858 120.570 -0.237 0.000 2.957 90 I HA 0.949 5.119 4.170 -0.000 0.000 0.310 90 I C -0.414 175.771 176.117 0.113 0.000 1.063 90 I CA -0.518 60.715 61.300 -0.112 0.000 1.033 90 I CB 2.632 40.471 38.000 -0.268 0.000 1.230 90 I HN 0.527 8.737 8.210 -0.000 0.000 0.447 91 T N 1.018 115.747 114.554 0.291 0.000 2.923 91 T HA 0.282 4.632 4.350 -0.000 0.000 0.311 91 T C 0.023 174.836 174.700 0.188 0.000 1.183 91 T CA -0.406 61.855 62.100 0.268 0.000 1.020 91 T CB 2.126 71.079 68.868 0.141 0.000 1.165 91 T HN 0.820 9.060 8.240 -0.000 0.000 0.482 92 Q N 1.113 120.865 119.800 -0.079 0.000 2.435 92 Q HA 0.071 4.411 4.340 -0.000 0.000 0.207 92 Q C 0.229 176.172 176.000 -0.094 0.000 0.956 92 Q CA 0.578 56.211 55.803 -0.282 0.000 0.917 92 Q CB 0.190 28.670 28.738 -0.431 0.000 0.997 92 Q HN 0.605 8.875 8.270 -0.000 0.000 0.497 93 T N 0.171 114.714 114.554 -0.019 0.000 2.779 93 T HA 0.296 4.646 4.350 -0.000 0.000 0.296 93 T C 0.923 175.637 174.700 0.024 0.000 0.938 93 T CA 0.675 62.777 62.100 0.005 0.000 1.119 93 T CB 0.971 69.853 68.868 0.022 0.000 0.891 93 T HN 0.527 8.767 8.240 -0.000 0.000 0.526 94 G N 2.087 110.896 108.800 0.016 0.000 2.194 94 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.236 94 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.236 94 G C 0.162 175.082 174.900 0.033 0.000 0.987 94 G CA -0.204 44.913 45.100 0.028 0.000 0.635 94 G HN 1.116 9.406 8.290 -0.000 0.000 0.520 95 A N 0.102 122.935 122.820 0.022 0.000 2.320 95 A HA 0.900 5.220 4.320 -0.000 0.000 0.334 95 A C 0.553 178.133 177.584 -0.006 0.000 1.147 95 A CA 0.692 52.743 52.037 0.024 0.000 0.820 95 A CB 1.170 20.191 19.000 0.035 0.000 1.218 95 A HN 1.792 9.942 8.150 -0.000 0.000 0.482 96 S N 0.625 116.325 115.700 0.000 0.000 2.646 96 S HA 0.729 5.199 4.470 -0.000 0.000 0.276 96 S C 0.888 175.477 174.600 -0.018 0.000 1.222 96 S CA 0.149 58.344 58.200 -0.008 0.000 1.014 96 S CB 0.891 64.090 63.200 -0.001 0.000 0.991 96 S HN 2.657 10.967 8.310 -0.000 0.000 0.533 97 G N 2.327 111.115 108.800 -0.021 0.000 2.583 97 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 97 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 97 G C 0.136 175.011 174.900 -0.041 0.000 1.203 97 G CA 0.292 45.380 45.100 -0.021 0.000 0.987 97 G HN 0.797 9.087 8.290 -0.000 0.000 0.554 98 N N 2.359 121.041 118.700 -0.030 0.000 2.273 98 N HA 0.117 4.857 4.740 -0.000 0.000 0.231 98 N C 0.414 175.875 175.510 -0.083 0.000 1.134 98 N CA 0.198 53.215 53.050 -0.056 0.000 0.856 98 N CB -0.147 38.348 38.487 0.014 0.000 1.068 98 N HN 0.600 8.980 8.380 -0.000 0.000 0.510 99 N N -0.306 118.360 118.700 -0.056 0.000 2.408 99 N HA 0.318 5.058 4.740 -0.000 0.000 0.260 99 N C -0.784 174.671 175.510 -0.092 0.000 1.242 99 N CA -0.033 53.040 53.050 0.039 0.000 0.959 99 N CB 0.628 39.162 38.487 0.079 0.000 1.201 99 N HN -0.093 8.287 8.380 -0.000 0.000 0.511 100 F N -0.165 119.913 119.950 0.214 0.000 2.561 100 F HA 0.550 5.077 4.527 0.000 0.000 0.321 100 F C 0.175 176.209 175.800 0.390 0.000 1.065 100 F CA -0.933 57.236 58.000 0.282 0.000 0.934 100 F CB 1.319 40.539 39.000 0.368 0.000 1.215 100 F HN 0.087 8.387 8.300 -0.000 0.000 0.471 101 V N -1.769 118.457 119.914 0.520 0.000 3.046 101 V HA 0.609 4.729 4.120 -0.000 0.000 0.316 101 V C -0.626 175.562 176.094 0.157 0.000 1.104 101 V CA -1.132 61.406 62.300 0.398 0.000 1.006 101 V CB 1.733 33.684 31.823 0.214 0.000 1.058 101 V HN 0.742 8.932 8.190 -0.000 0.000 0.440 102 E N 0.251 120.404 120.200 -0.079 0.000 2.343 102 E HA 0.373 4.723 4.350 -0.000 0.000 0.269 102 E C -0.947 175.628 176.600 -0.042 0.000 1.047 102 E CA -0.504 55.740 56.400 -0.261 0.000 0.874 102 E CB 1.413 30.906 29.700 -0.345 0.000 1.033 102 E HN 0.828 9.188 8.360 -0.000 0.000 0.409 103 c N 3.082 121.681 118.600 -0.002 0.000 2.514 103 c HA 0.199 4.769 4.570 -0.000 0.000 0.392 103 c C 1.144 175.318 174.090 0.140 0.000 1.294 103 c CA -0.609 55.782 56.329 0.105 0.000 1.957 103 c CB -0.664 41.944 42.510 0.162 0.000 2.541 103 c HN 0.715 8.945 8.230 -0.000 0.000 0.569 104 T N 0.000 114.616 114.554 0.104 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.136 62.100 0.059 0.000 1.349 104 T CB 0.000 68.887 68.868 0.032 0.000 0.612 104 T HN 0.000 8.240 8.240 -0.000 0.000 0.658