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 2kqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS NYLNWYQQKP GKAPKLLIYD DATA SEQUENCE ASNLETGVPS RFSGSGSGTD FTFTISSLQP EDIATYHcQQ YDNLPYTFGQ DATA SEQUENCE GTKLEIKR 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 D HA 0.000 4.659 4.640 0.031 0.000 0.175 1 D C 0.000 176.320 176.300 0.034 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.302 121.902 120.570 0.050 0.000 2.359 2 I HA 0.111 4.305 4.170 0.040 0.000 0.294 2 I C -1.504 174.640 176.117 0.045 0.000 0.987 2 I CA -0.550 60.778 61.300 0.047 0.000 1.225 2 I CB 1.554 39.586 38.000 0.054 0.000 1.366 2 I HN 0.269 8.520 8.210 0.068 0.000 0.466 3 Q N 5.952 125.776 119.800 0.040 0.000 2.259 3 Q HA 0.164 4.529 4.340 0.041 0.000 0.249 3 Q C -1.051 174.973 176.000 0.039 0.000 0.914 3 Q CA -0.318 55.509 55.803 0.040 0.000 0.904 3 Q CB 1.981 30.741 28.738 0.037 0.000 1.213 3 Q HN 0.264 8.557 8.270 0.039 0.000 0.428 4 M N 2.706 122.327 119.600 0.034 0.000 2.321 4 M HA 0.751 5.445 4.480 0.039 -0.190 0.315 4 M C -0.350 175.977 176.300 0.044 0.000 1.052 4 M CA -2.088 53.226 55.300 0.023 0.000 0.936 4 M CB 2.712 35.287 32.600 -0.041 0.000 1.639 4 M HN 0.252 8.566 8.290 0.040 0.000 0.433 5 T N 6.075 120.667 114.554 0.064 0.000 2.791 5 T HA 0.334 4.724 4.350 0.066 0.000 0.288 5 T C -1.622 173.137 174.700 0.099 0.000 0.999 5 T CA -0.701 61.443 62.100 0.073 0.000 0.952 5 T CB 0.798 69.707 68.868 0.069 0.000 0.938 5 T HN 1.061 9.233 8.240 0.076 0.113 0.444 6 Q N 8.702 128.564 119.800 0.103 0.000 2.278 6 Q HA 0.659 5.328 4.340 0.179 -0.221 0.257 6 Q C -1.057 175.015 176.000 0.120 0.000 0.928 6 Q CA -0.427 55.460 55.803 0.141 0.000 0.932 6 Q CB 2.068 30.901 28.738 0.158 0.000 1.221 6 Q HN 0.527 8.850 8.270 0.088 0.000 0.434 7 S N 3.102 118.880 115.700 0.129 0.000 2.672 7 S HA 0.533 5.131 4.470 0.087 -0.076 0.291 7 S C -2.723 171.939 174.600 0.105 0.000 1.145 7 S CA -3.293 54.967 58.200 0.100 0.000 1.013 7 S CB 2.329 65.578 63.200 0.081 0.000 1.017 7 S HN 1.028 9.322 8.310 0.160 0.112 0.487 8 P HA 0.291 4.751 4.420 0.066 0.000 0.277 8 P C -0.271 177.081 177.300 0.087 0.000 1.240 8 P CA -0.286 62.859 63.100 0.075 0.000 0.798 8 P CB 1.802 33.538 31.700 0.061 0.000 0.979 9 S N -0.785 114.959 115.700 0.072 0.000 2.562 9 S HA -0.007 4.512 4.470 0.081 0.000 0.221 9 S C -0.632 174.006 174.600 0.064 0.000 0.975 9 S CA 1.587 59.829 58.200 0.069 0.000 0.918 9 S CB 0.385 63.619 63.200 0.056 0.000 0.772 9 S HN 0.387 8.734 8.310 0.062 0.000 0.531 10 S N -2.025 113.714 115.700 0.064 0.000 2.535 10 S HA 0.401 5.134 4.470 0.075 -0.218 0.272 10 S C -1.880 172.757 174.600 0.062 0.000 1.149 10 S CA -0.630 57.608 58.200 0.064 0.000 0.888 10 S CB 2.818 66.048 63.200 0.050 0.000 1.110 10 S HN -0.631 7.651 8.310 0.063 0.066 0.463 11 L N 1.937 123.201 121.223 0.067 0.000 2.513 11 L HA 0.447 4.814 4.340 0.044 0.000 0.261 11 L C -2.226 174.676 176.870 0.054 0.000 0.945 11 L CA -0.217 54.656 54.840 0.055 0.000 0.848 11 L CB 3.352 45.443 42.059 0.054 0.000 1.334 11 L HN 0.515 8.792 8.230 0.079 0.000 0.407 12 S N 3.076 118.799 115.700 0.039 0.000 2.478 12 S HA 0.987 5.641 4.470 0.045 -0.157 0.312 12 S C -1.458 173.155 174.600 0.021 0.000 1.094 12 S CA -1.349 56.872 58.200 0.035 0.000 1.081 12 S CB 2.208 65.426 63.200 0.030 0.000 1.007 12 S HN 0.008 8.337 8.310 0.032 0.000 0.475 13 A N 3.825 126.656 122.820 0.019 0.000 2.498 13 A HA 0.444 4.763 4.320 -0.001 0.000 0.298 13 A C -2.107 175.478 177.584 0.001 0.000 1.075 13 A CA -1.327 50.711 52.037 0.002 0.000 0.714 13 A CB 3.689 22.682 19.000 -0.011 0.000 1.299 13 A HN 1.003 9.073 8.150 0.029 0.097 0.407 14 S N -0.495 115.201 115.700 -0.008 0.000 2.632 14 S HA 0.281 4.894 4.470 -0.001 -0.144 0.267 14 S C 0.530 175.120 174.600 -0.016 0.000 1.276 14 S CA -0.554 57.642 58.200 -0.008 0.000 0.998 14 S CB 1.070 64.264 63.200 -0.010 0.000 0.953 14 S HN -0.197 8.209 8.310 -0.013 -0.104 0.547 15 V N 1.565 121.471 119.914 -0.014 0.000 2.493 15 V HA -0.494 3.752 4.120 -0.023 -0.140 0.292 15 V C 1.604 177.677 176.094 -0.034 0.000 1.016 15 V CA 2.239 64.526 62.300 -0.022 0.000 1.097 15 V CB -1.928 29.886 31.823 -0.015 0.000 0.947 15 V HN 0.547 8.732 8.190 -0.008 0.000 0.479 16 G N 8.469 117.239 108.800 -0.050 0.000 2.195 16 G HA2 -0.343 3.573 3.960 -0.073 0.000 0.224 16 G HA3 -0.343 3.587 3.960 -0.050 0.000 0.224 16 G C -0.313 174.546 174.900 -0.068 0.000 0.990 16 G CA -0.433 44.630 45.100 -0.061 0.000 0.639 16 G HN 0.623 8.880 8.290 -0.055 0.000 0.514 17 D N 1.308 121.671 120.400 -0.062 0.000 2.344 17 D HA 0.085 4.687 4.640 -0.063 0.000 0.244 17 D C -1.377 174.868 176.300 -0.093 0.000 1.134 17 D CA 0.813 54.773 54.000 -0.065 0.000 0.930 17 D CB 1.369 42.140 40.800 -0.047 0.000 1.175 17 D HN -0.066 8.100 8.370 -0.052 0.173 0.437 18 R N 1.456 121.898 120.500 -0.097 0.000 2.196 18 R HA 0.418 4.934 4.340 -0.163 -0.274 0.340 18 R C 0.082 176.308 176.300 -0.124 0.000 1.043 18 R CA -0.623 55.399 56.100 -0.130 0.000 0.883 18 R CB 0.631 30.857 30.300 -0.123 0.000 1.078 18 R HN 0.251 8.473 8.270 -0.080 0.000 0.462 19 V N 8.316 128.137 119.914 -0.155 0.000 2.686 19 V HA 0.009 4.082 4.120 -0.077 0.000 0.295 19 V C -0.970 175.038 176.094 -0.144 0.000 1.055 19 V CA 0.602 62.826 62.300 -0.126 0.000 1.050 19 V CB 1.131 32.875 31.823 -0.130 0.000 0.984 19 V HN 0.788 8.765 8.190 -0.194 0.097 0.482 20 T N 8.273 122.783 114.554 -0.075 0.000 2.815 20 T HA 0.480 4.876 4.350 -0.101 -0.106 0.289 20 T C -1.285 173.422 174.700 0.011 0.000 1.000 20 T CA -0.616 61.451 62.100 -0.055 0.000 0.958 20 T CB 1.198 70.045 68.868 -0.034 0.000 0.944 20 T HN 0.052 8.266 8.240 -0.043 0.000 0.442 21 I N 8.409 129.004 120.570 0.041 0.000 2.466 21 I HA 0.239 4.482 4.170 0.122 0.000 0.289 21 I C -2.137 174.094 176.117 0.190 0.000 1.026 21 I CA -1.173 60.203 61.300 0.127 0.000 1.078 21 I CB 3.504 41.601 38.000 0.163 0.000 1.249 21 I HN 1.156 9.362 8.210 -0.008 0.000 0.429 22 T N 9.239 123.923 114.554 0.217 0.000 2.855 22 T HA 0.760 5.490 4.350 0.312 -0.193 0.281 22 T C -1.783 173.113 174.700 0.327 0.000 1.007 22 T CA -0.577 61.681 62.100 0.262 0.000 1.009 22 T CB 1.743 70.706 68.868 0.157 0.000 0.983 22 T HN 0.385 8.621 8.240 0.179 0.111 0.455 23 c N 6.583 125.426 118.600 0.405 0.000 2.547 23 c HA 0.963 5.952 4.570 0.232 -0.279 0.313 23 c C -2.182 172.093 174.090 0.308 0.000 1.191 23 c CA -2.359 54.159 56.329 0.314 0.000 1.474 23 c CB 2.820 45.468 42.510 0.230 0.000 2.081 23 c HN 1.093 9.491 8.230 0.475 0.116 0.476 24 Q N 5.867 125.789 119.800 0.204 0.000 2.312 24 Q HA 1.007 5.728 4.340 0.206 -0.258 0.263 24 Q C -0.609 175.493 176.000 0.170 0.000 0.995 24 Q CA -2.029 53.880 55.803 0.176 0.000 0.853 24 Q CB 2.923 31.717 28.738 0.094 0.000 1.300 24 Q HN 0.772 9.025 8.270 0.158 0.112 0.448 25 A N 3.607 126.554 122.820 0.211 0.000 2.309 25 A HA 0.565 5.102 4.320 0.111 -0.150 0.298 25 A C -0.300 177.342 177.584 0.098 0.000 1.165 25 A CA -1.871 50.263 52.037 0.160 0.000 0.821 25 A CB 1.083 20.230 19.000 0.244 0.000 1.102 25 A HN 0.215 8.399 8.150 0.242 0.111 0.500 26 S N 1.872 117.614 115.700 0.070 0.000 2.423 26 S HA -0.265 4.234 4.470 0.047 0.000 0.231 26 S C 0.539 175.168 174.600 0.048 0.000 1.014 26 S CA 2.162 60.393 58.200 0.051 0.000 0.965 26 S CB 0.633 63.858 63.200 0.042 0.000 0.785 26 S HN 0.820 9.071 8.310 0.064 0.098 0.495 27 Q N -0.730 119.104 119.800 0.057 0.000 2.394 27 Q HA 0.153 4.519 4.340 0.043 0.000 0.273 27 Q C -2.111 173.932 176.000 0.071 0.000 1.089 27 Q CA -1.650 54.184 55.803 0.052 0.000 0.812 27 Q CB 3.059 31.824 28.738 0.045 0.000 1.353 27 Q HN -0.580 7.698 8.270 0.066 0.032 0.438 28 D N 3.473 123.910 120.400 0.062 0.000 2.389 28 D HA -0.152 4.737 4.640 0.087 -0.197 0.263 28 D C 0.552 176.910 176.300 0.097 0.000 1.255 28 D CA 1.848 55.894 54.000 0.075 0.000 0.914 28 D CB 0.116 40.947 40.800 0.050 0.000 1.116 28 D HN 0.279 8.677 8.370 0.047 0.000 0.502 29 I N -1.225 119.431 120.570 0.143 0.000 4.018 29 I HA 0.223 4.450 4.170 0.095 0.000 0.337 29 I C -0.085 176.141 176.117 0.182 0.000 1.327 29 I CA -1.028 60.349 61.300 0.127 0.000 1.100 29 I CB 0.295 38.328 38.000 0.055 0.000 1.025 29 I HN -0.060 8.269 8.210 0.198 0.000 0.396 30 S N 1.041 116.841 115.700 0.167 0.000 3.583 30 S HA -0.423 4.083 4.470 0.061 0.000 0.629 30 S C -0.327 174.323 174.600 0.083 0.000 2.549 30 S CA 2.092 60.341 58.200 0.081 0.000 3.665 30 S CB -0.162 63.066 63.200 0.047 0.000 0.265 30 S HN -0.392 7.923 8.310 0.155 0.088 1.206 31 N N 0.902 119.490 118.700 -0.186 0.000 2.314 31 N HA -0.032 4.841 4.740 0.222 0.000 0.200 31 N C -0.791 174.549 175.510 -0.282 0.000 1.135 31 N CA 0.835 53.818 53.050 -0.113 0.000 0.835 31 N CB 0.039 38.424 38.487 -0.170 0.000 0.989 31 N HN 0.179 8.320 8.380 -0.399 0.000 0.478 32 Y N -0.062 120.098 120.300 -0.233 0.000 2.594 32 Y HA -0.027 4.212 4.550 -0.519 0.000 0.344 32 Y C -1.683 173.835 175.900 -0.636 0.000 1.185 32 Y CA 0.324 57.997 58.100 -0.711 0.000 1.565 32 Y CB -2.416 35.322 38.460 -1.203 0.000 1.415 32 Y HN -0.616 7.396 8.280 -0.287 0.096 0.488 33 L N 3.943 125.062 121.223 -0.172 0.000 2.431 33 L HA 0.663 4.920 4.340 -0.385 -0.148 0.266 33 L C -2.308 174.496 176.870 -0.110 0.000 0.978 33 L CA -1.115 53.525 54.840 -0.333 0.000 0.822 33 L CB 4.431 45.993 42.059 -0.829 0.000 1.310 33 L HN -0.349 7.889 8.230 0.014 0.000 0.409 34 N N 4.283 122.855 118.700 -0.212 0.000 2.370 34 N HA 0.530 5.390 4.740 -0.022 -0.133 0.303 34 N C -1.854 173.447 175.510 -0.348 0.000 1.103 34 N CA -0.479 52.489 53.050 -0.136 0.000 0.848 34 N CB 4.091 42.585 38.487 0.011 0.000 1.235 34 N HN 0.679 8.982 8.380 -0.296 -0.100 0.496 35 W N -0.280 120.991 121.300 -0.048 0.000 2.587 35 W HA 0.636 5.454 4.660 -0.087 -0.210 0.324 35 W C -0.861 175.619 176.519 -0.065 0.000 1.040 35 W CA -1.614 55.679 57.345 -0.086 0.000 1.222 35 W CB 2.781 32.137 29.460 -0.173 0.000 1.381 35 W HN 0.900 9.039 8.180 0.120 0.113 0.483 36 Y N 0.903 121.227 120.300 0.040 0.000 2.485 36 Y HA 0.386 5.089 4.550 0.001 -0.153 0.345 36 Y C -1.586 174.359 175.900 0.076 0.000 0.998 36 Y CA -1.761 56.357 58.100 0.030 0.000 1.059 36 Y CB 4.172 42.618 38.460 -0.024 0.000 1.234 36 Y HN 1.089 9.489 8.280 0.385 0.111 0.461 37 Q N 1.865 121.704 119.800 0.065 0.000 2.333 37 Q HA 0.484 4.630 4.340 -0.580 -0.154 0.268 37 Q C -1.934 174.046 176.000 -0.033 0.000 1.007 37 Q CA -1.537 54.127 55.803 -0.231 0.000 0.810 37 Q CB 3.399 31.961 28.738 -0.293 0.000 1.264 37 Q HN 1.044 9.210 8.270 0.024 0.118 0.452 38 Q N 8.419 128.218 119.800 -0.002 0.000 2.327 38 Q HA 0.443 4.822 4.340 0.064 0.000 0.270 38 Q C -2.080 173.925 176.000 0.008 0.000 1.022 38 Q CA -1.577 54.274 55.803 0.079 0.000 0.773 38 Q CB 3.563 32.450 28.738 0.247 0.000 1.251 38 Q HN 0.879 8.975 8.270 -0.105 0.112 0.457 39 K N 5.399 125.803 120.400 0.006 0.000 2.385 39 K HA 0.519 4.841 4.320 0.003 0.000 0.248 39 K C -2.319 174.291 176.600 0.018 0.000 0.955 39 K CA -3.418 52.873 56.287 0.006 0.000 0.816 39 K CB 0.351 32.855 32.500 0.006 0.000 1.250 39 K HN 0.321 8.580 8.250 0.015 0.000 0.434 40 P HA -0.095 4.334 4.420 0.016 0.000 0.267 40 P C 0.719 178.028 177.300 0.016 0.000 1.209 40 P CA 1.364 64.474 63.100 0.017 0.000 0.763 40 P CB -0.598 31.112 31.700 0.017 0.000 0.816 41 G N 1.754 110.562 108.800 0.013 0.000 2.175 41 G HA2 -0.308 3.658 3.960 0.010 0.000 0.244 41 G HA3 -0.308 3.660 3.960 0.013 0.000 0.244 41 G C -0.950 173.958 174.900 0.013 0.000 0.982 41 G CA -0.251 44.856 45.100 0.012 0.000 0.641 41 G HN 0.342 8.639 8.290 0.012 0.000 0.527 42 K N 0.806 121.215 120.400 0.015 0.000 2.346 42 K HA 0.355 4.684 4.320 0.015 0.000 0.238 42 K C -1.340 175.272 176.600 0.019 0.000 1.039 42 K CA -1.715 54.582 56.287 0.017 0.000 0.861 42 K CB 2.210 34.722 32.500 0.019 0.000 1.278 42 K HN -0.452 7.729 8.250 0.016 0.079 0.460 43 A N 0.790 123.623 122.820 0.023 0.000 2.279 43 A HA 0.457 4.790 4.320 0.023 0.000 0.303 43 A C -2.307 175.311 177.584 0.058 0.000 1.108 43 A CA -2.159 49.897 52.037 0.032 0.000 0.830 43 A CB -0.458 18.562 19.000 0.032 0.000 1.106 43 A HN 0.116 8.279 8.150 0.021 0.000 0.493 44 P HA -0.028 4.687 4.420 0.151 -0.203 0.276 44 P C -1.732 175.714 177.300 0.243 0.000 1.264 44 P CA -0.388 62.829 63.100 0.195 0.000 0.769 44 P CB -0.026 31.798 31.700 0.207 0.000 0.840 45 K N 5.725 126.172 120.400 0.079 0.000 2.270 45 K HA 0.362 4.604 4.320 -0.129 0.000 0.255 45 K C -1.428 174.983 176.600 -0.316 0.000 0.936 45 K CA -1.757 54.466 56.287 -0.106 0.000 0.809 45 K CB 3.320 35.781 32.500 -0.065 0.000 1.131 45 K HN 0.673 8.962 8.250 0.065 0.000 0.427 46 L N 3.224 124.063 121.223 -0.638 0.000 2.371 46 L HA 0.567 4.697 4.340 -0.630 -0.169 0.272 46 L C -0.505 176.204 176.870 -0.270 0.000 1.124 46 L CA 0.707 55.135 54.840 -0.685 0.000 0.816 46 L CB 0.537 41.982 42.059 -1.024 0.000 1.129 46 L HN 0.476 8.347 8.230 -0.598 0.000 0.448 47 L N -0.036 121.085 121.223 -0.170 0.000 2.357 47 L HA 0.177 4.430 4.340 -0.145 0.000 0.211 47 L C -0.337 176.521 176.870 -0.019 0.000 1.075 47 L CA 0.990 55.754 54.840 -0.126 0.000 0.830 47 L CB 0.566 42.477 42.059 -0.246 0.000 0.996 47 L HN 1.025 9.057 8.230 -0.133 0.118 0.467 48 I N -4.865 115.726 120.570 0.034 0.000 2.686 48 I HA 0.398 4.659 4.170 -0.150 -0.180 0.295 48 I C -0.894 175.226 176.117 0.005 0.000 1.114 48 I CA -0.764 60.544 61.300 0.013 0.000 1.038 48 I CB 3.856 42.009 38.000 0.256 0.000 1.238 48 I HN -0.722 7.511 8.210 0.038 0.000 0.420 49 Y N 1.299 121.618 120.300 0.033 0.000 2.527 49 Y HA 0.333 4.970 4.550 -0.092 -0.142 0.247 49 Y C -1.507 174.431 175.900 0.063 0.000 1.138 49 Y CA -2.713 55.360 58.100 -0.045 0.000 1.228 49 Y CB 1.782 40.166 38.460 -0.128 0.000 1.252 49 Y HN 0.871 8.728 8.280 -0.704 0.000 0.531 50 D N 0.304 120.731 120.400 0.045 0.000 2.752 50 D HA 0.147 5.085 4.640 0.369 -0.076 0.242 50 D C -0.349 176.003 176.300 0.086 0.000 1.295 50 D CA -0.356 53.761 54.000 0.195 0.000 0.846 50 D CB 1.172 42.130 40.800 0.264 0.000 1.454 50 D HN -0.949 7.297 8.370 -0.207 0.000 0.535 51 A N 7.075 129.968 122.820 0.122 0.000 1.345 51 A HA -0.492 3.977 4.320 0.248 0.000 0.222 51 A C -1.060 176.670 177.584 0.243 0.000 0.343 51 A CA 3.311 55.471 52.037 0.205 0.000 1.095 51 A CB -1.107 18.007 19.000 0.189 0.000 1.469 51 A HN 0.818 8.919 8.150 0.110 0.115 0.722 52 S N -4.804 110.961 115.700 0.109 0.000 2.554 52 S HA 0.091 4.725 4.470 0.078 -0.117 0.227 52 S C -0.071 174.505 174.600 -0.040 0.000 1.050 52 S CA -0.446 57.785 58.200 0.052 0.000 0.927 52 S CB 2.354 65.575 63.200 0.035 0.000 0.859 52 S HN 0.349 8.622 8.310 0.068 0.077 0.494 53 N N 4.114 122.731 118.700 -0.138 0.000 2.416 53 N HA -0.055 4.570 4.740 -0.192 0.000 0.265 53 N C -1.416 173.771 175.510 -0.537 0.000 1.195 53 N CA 0.934 53.781 53.050 -0.337 0.000 0.943 53 N CB 0.310 38.524 38.487 -0.456 0.000 1.115 53 N HN -0.129 8.074 8.380 -0.097 0.119 0.481 54 L N 3.243 124.302 121.223 -0.275 0.000 2.439 54 L HA 0.327 4.792 4.340 -0.126 -0.200 0.269 54 L C 0.468 177.273 176.870 -0.108 0.000 1.179 54 L CA -0.456 54.295 54.840 -0.149 0.000 0.828 54 L CB 0.180 42.238 42.059 -0.000 0.000 1.106 54 L HN 0.303 8.436 8.230 -0.162 0.000 0.467 55 E N 2.822 123.049 120.200 0.045 0.000 2.349 55 E HA 0.009 4.712 4.350 0.588 0.000 0.265 55 E C -0.817 175.875 176.600 0.154 0.000 1.064 55 E CA -0.868 55.687 56.400 0.258 0.000 0.886 55 E CB 1.712 31.531 29.700 0.198 0.000 1.036 55 E HN 0.581 8.836 8.360 0.007 0.110 0.413 56 T N 6.148 120.791 114.554 0.148 0.000 2.817 56 T HA -0.123 4.282 4.350 0.092 0.000 0.295 56 T C 0.561 175.301 174.700 0.066 0.000 0.958 56 T CA 2.773 64.928 62.100 0.091 0.000 1.157 56 T CB -0.051 68.857 68.868 0.067 0.000 0.898 56 T HN 0.314 8.658 8.240 0.173 0.000 0.536 57 G N 5.304 114.143 108.800 0.066 0.000 2.238 57 G HA2 -0.190 3.804 3.960 0.056 0.000 0.217 57 G HA3 -0.190 3.801 3.960 0.052 0.000 0.217 57 G C -0.375 174.575 174.900 0.084 0.000 0.996 57 G CA -0.548 44.589 45.100 0.062 0.000 0.632 57 G HN 0.120 8.451 8.290 0.069 0.000 0.503 58 V N 4.082 124.054 119.914 0.097 0.000 2.455 58 V HA 0.228 4.447 4.120 0.166 0.000 0.273 58 V C -1.304 174.905 176.094 0.192 0.000 1.045 58 V CA -2.244 60.144 62.300 0.148 0.000 0.976 58 V CB 0.131 32.015 31.823 0.102 0.000 0.993 58 V HN -0.252 7.913 8.190 0.087 0.077 0.475 59 P HA 0.126 4.599 4.420 0.090 0.000 0.269 59 P C 0.329 177.706 177.300 0.128 0.000 1.215 59 P CA -0.359 62.831 63.100 0.150 0.000 0.780 59 P CB 0.877 32.632 31.700 0.093 0.000 0.898 60 S N 1.422 117.138 115.700 0.027 0.000 2.547 60 S HA -0.275 4.208 4.470 0.022 0.000 0.235 60 S C 0.663 175.206 174.600 -0.094 0.000 0.980 60 S CA 2.095 60.288 58.200 -0.011 0.000 0.941 60 S CB 0.121 63.306 63.200 -0.025 0.000 0.763 60 S HN 0.272 8.589 8.310 0.012 0.000 0.532 61 R N -1.733 118.650 120.500 -0.195 0.000 2.237 61 R HA -0.126 4.050 4.340 -0.274 0.000 0.219 61 R C -0.366 175.638 176.300 -0.494 0.000 1.080 61 R CA 1.488 57.370 56.100 -0.364 0.000 0.995 61 R CB -0.374 29.647 30.300 -0.465 0.000 0.875 61 R HN -0.271 7.822 8.270 -0.164 0.080 0.462 62 F N -0.022 119.827 119.950 -0.168 0.000 2.394 62 F HA 0.564 4.919 4.527 -0.511 -0.135 0.340 62 F C -1.086 174.538 175.800 -0.293 0.000 1.105 62 F CA 0.056 57.886 58.000 -0.283 0.000 1.124 62 F CB 1.244 40.216 39.000 -0.047 0.000 1.145 62 F HN -0.709 7.495 8.300 -0.089 0.043 0.505 63 S N -1.232 114.286 115.700 -0.304 0.000 2.537 63 S HA 0.297 4.708 4.470 -0.098 0.000 0.271 63 S C -1.555 172.854 174.600 -0.319 0.000 1.148 63 S CA -0.871 57.194 58.200 -0.225 0.000 0.868 63 S CB 3.773 66.853 63.200 -0.200 0.000 1.115 63 S HN 0.450 8.364 8.310 -0.661 0.000 0.461 64 G N 0.150 108.882 108.800 -0.114 0.000 2.660 64 G HA2 0.691 4.751 3.960 -0.133 0.000 0.294 64 G HA3 0.691 4.816 3.960 0.086 -0.113 0.294 64 G C -2.191 172.767 174.900 0.096 0.000 1.369 64 G CA -0.565 44.524 45.100 -0.019 0.000 0.912 64 G HN -0.032 8.234 8.290 -0.040 0.000 0.479 65 S N -0.961 114.837 115.700 0.164 0.000 2.564 65 S HA 0.396 4.952 4.470 0.144 0.000 0.274 65 S C -1.552 173.191 174.600 0.239 0.000 1.124 65 S CA -0.772 57.520 58.200 0.153 0.000 0.869 65 S CB 3.748 66.982 63.200 0.056 0.000 1.105 65 S HN 0.799 9.115 8.310 0.194 0.110 0.472 66 G N 0.689 109.599 108.800 0.183 0.000 2.312 66 G HA2 -0.053 3.866 3.960 -0.068 0.000 0.347 66 G HA3 -0.053 4.069 3.960 0.053 -0.129 0.347 66 G C -2.351 172.598 174.900 0.082 0.000 1.564 66 G CA 0.384 45.519 45.100 0.057 0.000 0.981 66 G HN -0.030 8.343 8.290 0.139 0.000 0.678 67 S N 1.759 117.359 115.700 -0.166 0.000 2.689 67 S HA 0.233 4.932 4.470 0.184 -0.119 0.274 67 S C -0.365 174.130 174.600 -0.174 0.000 1.176 67 S CA -0.477 57.695 58.200 -0.046 0.000 1.014 67 S CB 2.173 65.359 63.200 -0.022 0.000 1.071 67 S HN 0.018 8.147 8.310 -0.303 0.000 0.478 68 G N 6.295 115.048 108.800 -0.079 0.000 2.992 68 G HA2 -0.228 3.751 3.960 0.033 0.000 0.229 68 G HA3 -0.228 3.665 3.960 -0.111 0.000 0.229 68 G C -1.118 173.741 174.900 -0.068 0.000 1.969 68 G CA 1.320 46.383 45.100 -0.060 0.000 1.603 68 G HN 0.681 8.982 8.290 0.184 0.100 0.573 69 T N -0.576 113.800 114.554 -0.297 0.000 3.105 69 T HA 0.128 4.511 4.350 0.055 0.000 0.257 69 T C -1.414 173.048 174.700 -0.397 0.000 0.949 69 T CA -0.024 61.968 62.100 -0.181 0.000 0.959 69 T CB 2.142 70.972 68.868 -0.063 0.000 1.205 69 T HN -0.230 7.787 8.240 -0.373 0.000 0.496 70 D N 3.080 123.138 120.400 -0.571 0.000 2.225 70 D HA 0.198 4.734 4.640 -0.174 0.000 0.248 70 D C -2.226 173.642 176.300 -0.719 0.000 1.096 70 D CA 0.314 54.067 54.000 -0.412 0.000 0.863 70 D CB 1.300 41.974 40.800 -0.208 0.000 1.156 70 D HN -0.359 7.704 8.370 -0.511 0.000 0.450 71 F N 3.100 123.130 119.950 0.133 0.000 2.569 71 F HA 0.560 5.362 4.527 0.185 -0.165 0.312 71 F C -0.737 175.243 175.800 0.299 0.000 1.109 71 F CA -1.399 56.737 58.000 0.227 0.000 0.919 71 F CB 4.522 43.684 39.000 0.271 0.000 1.211 71 F HN 0.396 8.795 8.300 0.165 0.000 0.446 72 T N 4.794 119.606 114.554 0.430 0.000 2.881 72 T HA 0.735 5.456 4.350 0.287 -0.199 0.291 72 T C -1.826 172.947 174.700 0.121 0.000 0.990 72 T CA -0.617 61.634 62.100 0.252 0.000 0.976 72 T CB 2.151 71.081 68.868 0.102 0.000 0.970 72 T HN 1.106 9.487 8.240 0.416 0.109 0.438 73 F N 9.332 129.096 119.950 -0.310 0.000 2.420 73 F HA 0.642 4.909 4.527 -0.676 -0.146 0.342 73 F C -2.518 173.012 175.800 -0.449 0.000 1.113 73 F CA -1.897 55.648 58.000 -0.757 0.000 1.059 73 F CB 3.628 41.504 39.000 -1.874 0.000 1.128 73 F HN 1.271 9.491 8.300 0.054 0.112 0.475 74 T N 8.754 122.715 114.554 -0.988 0.000 2.886 74 T HA 0.698 4.920 4.350 -0.562 -0.210 0.292 74 T C -1.738 172.403 174.700 -0.932 0.000 1.012 74 T CA -2.178 59.479 62.100 -0.739 0.000 0.982 74 T CB 2.756 71.392 68.868 -0.387 0.000 1.018 74 T HN 1.176 8.645 8.240 -1.097 0.113 0.451 75 I N 9.122 129.295 120.570 -0.662 0.000 2.328 75 I HA 0.524 4.533 4.170 -0.636 -0.221 0.287 75 I C -0.043 175.849 176.117 -0.375 0.000 1.012 75 I CA -1.182 59.788 61.300 -0.550 0.000 1.195 75 I CB 0.823 38.567 38.000 -0.427 0.000 1.350 75 I HN -0.068 7.841 8.210 -0.502 0.000 0.464 76 S N 7.708 123.200 115.700 -0.347 0.000 2.371 76 S HA -0.018 4.325 4.470 -0.213 0.000 0.224 76 S C 0.064 174.539 174.600 -0.208 0.000 1.029 76 S CA 2.644 60.698 58.200 -0.242 0.000 0.978 76 S CB 0.669 63.743 63.200 -0.210 0.000 0.833 76 S HN 0.785 8.757 8.310 -0.394 0.101 0.466 77 S N 0.016 115.572 115.700 -0.240 0.000 2.328 77 S HA 0.048 4.427 4.470 -0.152 0.000 0.204 77 S C -1.064 173.414 174.600 -0.203 0.000 1.475 77 S CA -1.324 56.763 58.200 -0.189 0.000 1.148 77 S CB -0.037 63.070 63.200 -0.155 0.000 1.077 77 S HN -0.794 7.333 8.310 -0.305 0.000 0.479 78 L N 5.804 126.927 121.223 -0.166 0.000 2.534 78 L HA -0.154 4.086 4.340 -0.166 0.000 0.271 78 L C -1.256 175.568 176.870 -0.076 0.000 1.178 78 L CA 1.025 55.789 54.840 -0.126 0.000 0.907 78 L CB 0.338 42.349 42.059 -0.080 0.000 1.164 78 L HN -0.491 7.649 8.230 -0.150 0.000 0.482 79 Q N 6.844 126.612 119.800 -0.054 0.000 2.351 79 Q HA 0.476 4.803 4.340 -0.021 0.000 0.273 79 Q C -1.255 174.762 176.000 0.029 0.000 1.077 79 Q CA -3.142 52.652 55.803 -0.016 0.000 0.843 79 Q CB -0.159 28.567 28.738 -0.020 0.000 1.367 79 Q HN 0.865 9.512 8.270 -0.064 -0.415 0.449 80 P HA -0.331 4.117 4.420 0.047 0.000 0.217 80 P C 0.920 178.261 177.300 0.068 0.000 1.148 80 P CA 2.924 66.051 63.100 0.045 0.000 0.828 80 P CB -0.076 31.644 31.700 0.032 0.000 0.783 81 E N -5.978 114.266 120.200 0.073 0.000 2.511 81 E HA -0.226 4.174 4.350 0.083 0.000 0.196 81 E C 0.322 177.015 176.600 0.156 0.000 1.066 81 E CA 1.778 58.236 56.400 0.096 0.000 0.871 81 E CB -1.306 28.447 29.700 0.088 0.000 0.863 81 E HN 0.452 8.812 8.360 0.058 0.034 0.520 82 D N -1.058 119.454 120.400 0.186 0.000 2.340 82 D HA 0.157 5.048 4.640 0.418 0.000 0.217 82 D C -1.064 175.429 176.300 0.323 0.000 1.081 82 D CA 0.126 54.326 54.000 0.333 0.000 0.842 82 D CB 0.267 41.262 40.800 0.325 0.000 0.934 82 D HN 0.018 8.277 8.370 0.136 0.193 0.511 83 I N 1.737 122.422 120.570 0.191 0.000 2.460 83 I HA -0.296 3.992 4.170 0.197 0.000 0.297 83 I C -1.154 175.024 176.117 0.102 0.000 1.139 83 I CA -0.853 60.539 61.300 0.153 0.000 1.340 83 I CB -2.882 35.177 38.000 0.098 0.000 1.444 83 I HN -0.815 7.405 8.210 0.150 0.081 0.557 84 A N 6.876 129.744 122.820 0.079 0.000 2.564 84 A HA 0.238 4.542 4.320 -0.028 0.000 0.291 84 A C -2.209 175.270 177.584 -0.175 0.000 1.102 84 A CA -0.787 51.202 52.037 -0.079 0.000 0.660 84 A CB 2.482 21.373 19.000 -0.181 0.000 1.283 84 A HN -0.305 7.960 8.150 0.193 0.000 0.430 85 T N 2.539 116.969 114.554 -0.208 0.000 2.771 85 T HA 0.619 5.124 4.350 -0.083 -0.205 0.291 85 T C -0.572 173.879 174.700 -0.415 0.000 0.954 85 T CA 0.343 62.318 62.100 -0.209 0.000 1.045 85 T CB 0.887 69.672 68.868 -0.139 0.000 0.917 85 T HN 0.200 8.354 8.240 -0.143 0.000 0.484 86 Y N 6.728 126.944 120.300 -0.139 0.000 2.361 86 Y HA 0.899 5.787 4.550 0.052 -0.307 0.332 86 Y C -0.168 175.641 175.900 -0.152 0.000 1.101 86 Y CA -1.714 56.334 58.100 -0.087 0.000 1.137 86 Y CB 2.573 40.945 38.460 -0.146 0.000 1.207 86 Y HN 0.867 9.087 8.280 0.066 0.100 0.463 87 H N -0.909 118.297 119.070 0.227 0.000 2.806 87 H HA 0.418 5.031 4.556 0.095 0.000 0.367 87 H C -1.477 173.719 175.328 -0.219 0.000 1.136 87 H CA -1.402 54.680 56.048 0.056 0.000 1.178 87 H CB 4.416 34.203 29.762 0.041 0.000 1.718 87 H HN 0.582 9.122 8.280 0.434 0.000 0.540 88 c N 0.629 119.004 118.600 -0.374 0.000 2.341 88 c HA 0.993 4.866 4.570 -1.428 -0.160 0.338 88 c C -0.930 172.727 174.090 -0.722 0.000 1.257 88 c CA -3.074 52.662 56.329 -0.988 0.000 1.883 88 c CB 1.329 43.175 42.510 -1.107 0.000 2.334 88 c HN 0.858 8.990 8.230 -0.164 0.000 0.524 89 Q N 1.462 120.795 119.800 -0.780 0.000 2.359 89 Q HA 0.750 4.960 4.340 -0.442 -0.135 0.274 89 Q C -1.143 174.602 176.000 -0.425 0.000 1.074 89 Q CA -1.743 53.695 55.803 -0.608 0.000 0.810 89 Q CB 4.082 32.231 28.738 -0.982 0.000 1.342 89 Q HN 0.908 8.675 8.270 -0.839 0.000 0.427 90 Q N 1.917 121.555 119.800 -0.270 0.000 2.230 90 Q HA 0.273 4.554 4.340 -0.301 -0.122 0.248 90 Q C -0.404 175.441 176.000 -0.258 0.000 0.915 90 Q CA -1.957 53.711 55.803 -0.226 0.000 0.900 90 Q CB 1.619 30.282 28.738 -0.125 0.000 1.229 90 Q HN 0.026 8.190 8.270 -0.177 0.000 0.439 91 Y N -2.981 117.078 120.300 -0.403 0.000 2.719 91 Y HA 0.315 3.986 4.550 -1.466 0.000 0.251 91 Y C -1.345 174.462 175.900 -0.156 0.000 1.159 91 Y CA -1.989 55.671 58.100 -0.732 0.000 1.166 91 Y CB 0.276 38.236 38.460 -0.834 0.000 1.219 91 Y HN -0.337 7.720 8.280 -0.371 0.000 0.551 92 D N 0.321 120.643 120.400 -0.129 0.000 2.162 92 D HA -0.249 4.222 4.640 -0.281 0.000 0.203 92 D C -1.184 175.158 176.300 0.069 0.000 0.967 92 D CA 1.739 55.679 54.000 -0.101 0.000 0.840 92 D CB 0.636 41.404 40.800 -0.053 0.000 0.972 92 D HN 0.068 8.302 8.370 -0.124 0.062 0.482 93 N N -2.539 116.275 118.700 0.190 0.000 2.308 93 N HA 0.013 4.807 4.740 0.090 0.000 0.283 93 N C -2.186 173.404 175.510 0.134 0.000 1.105 93 N CA -0.618 52.512 53.050 0.133 0.000 0.840 93 N CB 2.353 40.878 38.487 0.063 0.000 1.633 93 N HN -0.462 8.061 8.380 0.239 0.000 0.476 94 L N 1.807 122.986 121.223 -0.075 0.000 2.399 94 L HA 0.314 4.547 4.340 -0.316 -0.082 0.265 94 L C -1.340 175.463 176.870 -0.111 0.000 1.089 94 L CA -2.636 52.050 54.840 -0.255 0.000 0.802 94 L CB 0.308 42.108 42.059 -0.432 0.000 1.180 94 L HN 0.176 8.365 8.230 -0.068 0.000 0.454 95 P HA 0.031 4.274 4.420 -0.295 0.000 0.275 95 P C -1.754 175.532 177.300 -0.024 0.000 1.228 95 P CA -0.925 62.087 63.100 -0.148 0.000 0.786 95 P CB 0.658 32.307 31.700 -0.083 0.000 0.927 96 Y N 0.198 120.515 120.300 0.029 0.000 2.377 96 Y HA 0.143 4.894 4.550 0.037 -0.179 0.330 96 Y C 0.757 176.703 175.900 0.077 0.000 1.108 96 Y CA -1.317 56.814 58.100 0.052 0.000 1.308 96 Y CB 0.234 38.742 38.460 0.079 0.000 1.216 96 Y HN 0.164 8.275 8.280 -0.282 0.000 0.518 97 T N 0.085 114.790 114.554 0.251 0.000 2.907 97 T HA 0.240 4.713 4.350 0.206 0.000 0.290 97 T C -1.688 173.210 174.700 0.331 0.000 1.066 97 T CA -1.961 60.273 62.100 0.224 0.000 1.012 97 T CB 2.418 71.351 68.868 0.108 0.000 1.184 97 T HN 0.938 9.758 8.240 0.219 -0.448 0.522 98 F N -1.398 118.491 119.950 -0.102 0.000 2.458 98 F HA 0.519 5.128 4.527 -0.166 -0.182 0.330 98 F C 1.439 177.214 175.800 -0.041 0.000 1.082 98 F CA -2.873 55.057 58.000 -0.117 0.000 0.995 98 F CB 2.554 41.462 39.000 -0.152 0.000 1.170 98 F HN 0.061 8.531 8.300 0.283 0.000 0.478 99 G N 1.603 110.464 108.800 0.102 0.000 3.209 99 G HA2 0.014 4.164 3.960 0.073 0.000 0.274 99 G HA3 0.014 3.977 3.960 0.020 0.009 0.274 99 G C -1.178 173.795 174.900 0.121 0.000 0.850 99 G CA -0.095 45.050 45.100 0.075 0.000 1.907 99 G HN 0.798 8.973 8.290 -0.017 0.105 0.591 100 Q N 2.227 122.116 119.800 0.149 0.000 1.980 100 Q HA -0.558 3.855 4.340 0.121 0.000 0.328 100 Q C -1.299 174.795 176.000 0.156 0.000 1.949 100 Q CA 2.284 58.164 55.803 0.129 0.000 0.868 100 Q CB -0.404 28.381 28.738 0.078 0.000 1.785 100 Q HN 0.091 8.400 8.270 0.148 0.051 0.713 101 G N -3.596 105.225 108.800 0.036 0.000 2.249 101 G HA2 -0.040 3.961 3.960 -0.316 0.000 0.252 101 G HA3 -0.040 3.720 3.960 -0.334 0.000 0.252 101 G C -1.802 173.050 174.900 -0.080 0.000 1.697 101 G CA -0.640 44.345 45.100 -0.191 0.000 0.916 101 G HN -0.455 7.868 8.290 0.055 0.000 0.725 102 T N 5.743 120.272 114.554 -0.043 0.000 2.749 102 T HA 0.219 4.830 4.350 0.053 -0.229 0.287 102 T C -0.744 173.997 174.700 0.068 0.000 0.970 102 T CA -0.537 61.598 62.100 0.058 0.000 0.980 102 T CB 1.893 70.845 68.868 0.140 0.000 0.924 102 T HN 0.625 8.708 8.240 -0.072 0.115 0.456 103 K N 8.297 128.732 120.400 0.059 0.000 2.285 103 K HA 0.176 4.528 4.320 0.052 0.000 0.286 103 K C -2.250 174.415 176.600 0.108 0.000 1.072 103 K CA -1.691 54.635 56.287 0.065 0.000 0.913 103 K CB 0.673 33.197 32.500 0.039 0.000 1.067 103 K HN 0.257 8.538 8.250 0.052 0.000 0.479 104 L N 7.829 129.147 121.223 0.158 0.000 2.309 104 L HA 0.925 5.558 4.340 0.145 -0.205 0.282 104 L C -0.851 176.096 176.870 0.129 0.000 1.036 104 L CA -1.510 53.438 54.840 0.180 0.000 0.806 104 L CB 1.656 43.914 42.059 0.332 0.000 1.220 104 L HN -0.275 8.051 8.230 0.159 0.000 0.429 105 E N 4.450 124.707 120.200 0.095 0.000 2.369 105 E HA 0.358 4.754 4.350 0.076 0.000 0.270 105 E C -1.797 174.839 176.600 0.059 0.000 0.909 105 E CA -2.272 54.171 56.400 0.071 0.000 0.775 105 E CB 4.459 34.190 29.700 0.053 0.000 1.270 105 E HN 0.659 8.971 8.360 0.088 0.102 0.445 106 I N 1.875 122.473 120.570 0.048 0.000 2.330 106 I HA 0.487 5.004 4.170 0.031 -0.328 0.289 106 I C -0.243 175.888 176.117 0.025 0.000 1.001 106 I CA -1.402 59.918 61.300 0.034 0.000 1.193 106 I CB 1.192 39.211 38.000 0.031 0.000 1.345 106 I HN 0.299 8.538 8.210 0.049 0.000 0.461 107 K N 7.275 127.686 120.400 0.018 0.000 2.095 107 K HA 0.333 4.662 4.320 0.016 0.000 0.252 107 K C -1.165 175.440 176.600 0.009 0.000 0.977 107 K CA -1.309 54.986 56.287 0.014 0.000 0.900 107 K CB 2.091 34.598 32.500 0.013 0.000 1.060 107 K HN 0.282 8.405 8.250 0.016 0.136 0.449 108 R N 0.000 120.505 120.500 0.008 0.000 2.786 108 R HA 0.000 4.341 4.340 0.002 0.000 0.208 108 R CA 0.000 56.103 56.100 0.004 0.000 0.921 108 R CB 0.000 30.303 30.300 0.005 0.000 0.687 108 R HN 0.000 8.275 8.270 0.009 0.000 0.535