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 1jjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTVIKPSSRP RPRKNKNIKV NTYRTSAMDL SPGSVHEGIV YFKDGIFKVR DATA SEQUENCE LLGYEGHECI LLDYLNYRQD TLDRLKERLV GRVIKTRVVR ADGLYVDLRR DATA SEQUENCE FF 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 T N 4.380 118.934 114.554 -0.000 0.000 2.961 2 T HA 0.049 4.399 4.350 -0.000 0.000 0.270 2 T C -0.384 174.316 174.700 -0.000 0.000 0.926 2 T CA 0.187 62.287 62.100 -0.000 0.000 1.112 2 T CB -0.552 68.316 68.868 -0.000 0.000 0.926 2 T HN 0.070 8.310 8.240 -0.000 0.000 0.612 3 V N 6.806 126.719 119.914 -0.000 0.000 2.427 3 V HA -0.071 4.049 4.120 -0.000 0.000 0.268 3 V C -0.852 175.242 176.094 -0.000 0.000 1.046 3 V CA 0.771 63.071 62.300 -0.000 0.000 0.970 3 V CB -0.213 31.610 31.823 -0.000 0.000 1.001 3 V HN 0.126 8.316 8.190 -0.000 0.000 0.476 4 I N 7.341 127.911 120.570 -0.000 0.000 3.523 4 I HA 0.010 4.180 4.170 -0.000 0.000 0.244 4 I C -0.308 175.808 176.117 -0.000 0.000 1.110 4 I CA 0.616 61.916 61.300 -0.000 0.000 1.517 4 I CB 1.040 39.040 38.000 -0.000 0.000 1.505 4 I HN 0.535 8.745 8.210 -0.000 0.000 0.460 5 K N 1.904 122.304 120.400 -0.000 0.000 2.499 5 K HA 0.457 4.777 4.320 -0.000 0.000 0.215 5 K C -1.972 174.628 176.600 -0.000 0.000 1.041 5 K CA -2.117 54.170 56.287 -0.000 0.000 1.031 5 K CB 0.686 33.186 32.500 -0.000 0.000 1.479 5 K HN -0.167 8.083 8.250 -0.000 0.000 0.518 6 P HA 0.132 4.552 4.420 -0.000 0.000 0.279 6 P C -0.959 176.341 177.300 -0.000 0.000 1.239 6 P CA -0.464 62.636 63.100 -0.000 0.000 0.789 6 P CB 0.614 32.314 31.700 -0.000 0.000 0.933 7 S N 2.936 118.635 115.700 -0.000 0.000 2.461 7 S HA 0.191 4.661 4.470 -0.000 0.000 0.322 7 S C -0.571 174.028 174.600 -0.000 0.000 1.063 7 S CA -0.143 58.057 58.200 -0.000 0.000 1.120 7 S CB -0.060 63.140 63.200 -0.000 0.000 0.968 7 S HN 0.198 8.508 8.310 -0.000 0.000 0.467 8 S N 5.144 120.844 115.700 -0.000 0.000 2.592 8 S HA 0.228 4.698 4.470 -0.001 0.000 0.151 8 S C -0.794 173.806 174.600 -0.001 0.000 1.280 8 S CA -0.058 58.142 58.200 -0.001 0.000 1.187 8 S CB 0.735 63.934 63.200 -0.000 0.000 1.471 8 S HN 0.287 8.597 8.310 -0.000 0.000 0.409 9 R N 3.138 123.638 120.500 -0.001 0.000 2.582 9 R HA 0.272 4.611 4.340 -0.001 0.000 0.271 9 R C -1.943 174.357 176.300 -0.001 0.000 1.078 9 R CA -1.621 54.479 56.100 -0.001 0.000 1.127 9 R CB -0.201 30.099 30.300 -0.001 0.000 1.038 9 R HN -0.144 8.126 8.270 -0.001 0.000 0.500 10 P HA 0.070 4.490 4.420 -0.001 0.000 0.280 10 P C -1.216 176.083 177.300 -0.001 0.000 1.244 10 P CA -0.356 62.744 63.100 -0.001 0.000 0.784 10 P CB 0.873 32.572 31.700 -0.001 0.000 0.913 11 R N 1.759 122.258 120.500 -0.001 0.000 2.734 11 R HA 0.303 4.642 4.340 -0.001 0.000 0.242 11 R C -2.181 174.118 176.300 -0.001 0.000 1.617 11 R CA -1.368 54.732 56.100 -0.001 0.000 1.572 11 R CB 1.362 31.661 30.300 -0.001 0.000 1.477 11 R HN 0.173 8.443 8.270 -0.001 0.000 0.707 12 P HA 0.134 4.554 4.420 -0.001 0.000 0.280 12 P C -1.151 176.148 177.300 -0.001 0.000 1.300 12 P CA -0.156 62.943 63.100 -0.001 0.000 0.785 12 P CB 0.054 31.754 31.700 -0.001 0.000 0.874 13 R N 2.934 123.433 120.500 -0.001 0.000 2.754 13 R HA 0.157 4.497 4.340 -0.001 0.000 0.255 13 R C -0.969 175.330 176.300 -0.001 0.000 1.723 13 R CA -0.404 55.695 56.100 -0.001 0.000 1.596 13 R CB 0.371 30.670 30.300 -0.001 0.000 1.424 13 R HN 0.015 8.284 8.270 -0.001 0.000 0.662 14 K N 1.663 122.062 120.400 -0.001 0.000 2.107 14 K HA 0.022 4.342 4.320 -0.001 0.000 0.251 14 K C -0.450 176.149 176.600 -0.001 0.000 1.012 14 K CA -0.583 55.704 56.287 -0.001 0.000 0.920 14 K CB 0.504 33.004 32.500 -0.001 0.000 1.033 14 K HN -0.058 8.192 8.250 -0.001 0.000 0.478 15 N N 0.262 118.961 118.700 -0.001 0.000 2.354 15 N HA 0.061 4.800 4.740 -0.001 0.000 0.287 15 N C -1.211 174.298 175.510 -0.001 0.000 1.016 15 N CA -0.054 52.996 53.050 -0.001 0.000 0.871 15 N CB 1.251 39.738 38.487 -0.001 0.000 1.299 15 N HN 0.082 8.462 8.380 -0.001 0.000 0.482 16 K N 1.184 121.583 120.400 -0.001 0.000 2.601 16 K HA 0.261 4.581 4.320 -0.000 0.000 0.249 16 K C -1.016 175.584 176.600 -0.001 0.000 0.966 16 K CA 0.127 56.414 56.287 -0.001 0.000 0.827 16 K CB 0.946 33.445 32.500 -0.001 0.000 1.178 16 K HN 0.289 8.538 8.250 -0.001 0.000 0.437 17 N N 3.657 122.357 118.700 -0.000 0.000 2.969 17 N HA 0.159 4.899 4.740 -0.000 0.000 0.230 17 N C -0.953 174.557 175.510 0.001 0.000 1.397 17 N CA 0.308 53.358 53.050 -0.000 0.000 0.762 17 N CB 1.427 39.913 38.487 -0.000 0.000 1.495 17 N HN 0.427 8.807 8.380 0.000 0.000 0.583 18 I N 2.233 122.804 120.570 0.002 0.000 4.187 18 I HA 0.143 4.315 4.170 0.003 0.000 0.326 18 I C -0.716 175.403 176.117 0.004 0.000 1.302 18 I CA -0.045 61.257 61.300 0.003 0.000 1.196 18 I CB 0.433 38.435 38.000 0.004 0.000 1.095 18 I HN -0.124 8.087 8.210 0.001 0.000 0.411 19 K N 0.811 121.213 120.400 0.003 0.000 5.760 19 K HA -0.196 4.125 4.320 0.002 0.000 0.466 19 K C -1.404 175.200 176.600 0.008 0.000 1.122 19 K CA 0.357 56.647 56.287 0.004 0.000 1.299 19 K CB -0.215 32.288 32.500 0.004 0.000 1.874 19 K HN -0.286 7.966 8.250 0.002 0.000 0.355 20 V N 2.603 122.522 119.914 0.008 0.000 2.305 20 V HA 0.176 4.305 4.120 0.016 0.000 0.275 20 V C -1.900 174.206 176.094 0.019 0.000 1.020 20 V CA -0.380 61.929 62.300 0.014 0.000 0.811 20 V CB 0.422 32.253 31.823 0.013 0.000 1.031 20 V HN 0.073 8.266 8.190 0.006 0.000 0.439 21 N N 7.376 126.091 118.700 0.025 0.000 2.454 21 N HA 0.253 5.018 4.740 0.041 0.000 0.291 21 N C -1.290 174.255 175.510 0.057 0.000 1.079 21 N CA 0.971 54.043 53.050 0.036 0.000 0.893 21 N CB 1.617 40.115 38.487 0.018 0.000 1.512 21 N HN 0.319 8.713 8.380 0.024 0.000 0.497 22 T N 3.815 118.424 114.554 0.093 0.000 3.477 22 T HA 0.035 4.436 4.350 0.084 0.000 0.277 22 T C -1.470 173.325 174.700 0.159 0.000 1.090 22 T CA 0.462 62.620 62.100 0.097 0.000 1.635 22 T CB 0.089 68.991 68.868 0.057 0.000 0.817 22 T HN 0.029 8.338 8.240 0.115 0.000 0.609 23 Y N 5.415 125.716 120.300 0.001 0.000 2.640 23 Y HA -0.133 4.417 4.550 0.001 0.000 0.355 23 Y C -0.183 175.717 175.900 0.001 0.000 1.088 23 Y CA -0.477 57.624 58.100 0.001 0.000 1.443 23 Y CB -0.480 37.981 38.460 0.001 0.000 1.224 23 Y HN 0.044 8.476 8.280 0.254 0.000 0.516 24 R N 2.370 122.786 120.500 -0.139 0.000 3.868 24 R HA -0.280 3.985 4.340 -0.125 0.000 0.476 24 R C -0.972 175.310 176.300 -0.030 0.000 0.241 24 R CA 0.682 56.710 56.100 -0.120 0.000 1.496 24 R CB -0.274 29.927 30.300 -0.165 0.000 1.052 24 R HN 0.127 8.301 8.270 -0.159 0.000 0.541 25 T N 1.291 115.830 114.554 -0.026 0.000 2.923 25 T HA -0.232 4.116 4.350 -0.003 0.000 0.309 25 T C -0.185 174.526 174.700 0.018 0.000 1.059 25 T CA 1.852 63.950 62.100 -0.003 0.000 1.133 25 T CB 0.218 69.084 68.868 -0.003 0.000 1.053 25 T HN -0.012 8.203 8.240 -0.042 0.000 0.530 26 S N 5.142 120.856 115.700 0.023 0.000 2.636 26 S HA 0.030 4.521 4.470 0.035 0.000 0.266 26 S C -1.909 172.709 174.600 0.029 0.000 1.147 26 S CA -0.407 57.813 58.200 0.033 0.000 0.815 26 S CB 1.384 64.612 63.200 0.047 0.000 1.119 26 S HN -0.167 8.153 8.310 0.017 0.000 0.470 27 A N -0.002 122.836 122.820 0.031 0.000 2.435 27 A HA -0.060 4.278 4.320 0.030 0.000 0.686 27 A C -2.069 175.534 177.584 0.032 0.000 0.138 27 A CA 0.631 52.687 52.037 0.031 0.000 0.024 27 A CB -0.127 18.892 19.000 0.031 0.000 3.974 27 A HN -0.027 8.142 8.150 0.032 0.000 0.548 28 M N -2.195 117.426 119.600 0.035 0.000 2.868 28 M HA 0.157 4.664 4.480 0.044 0.000 0.252 28 M C -2.242 174.080 176.300 0.038 0.000 0.874 28 M CA 0.351 55.673 55.300 0.037 0.000 0.827 28 M CB 0.604 33.222 32.600 0.029 0.000 1.697 28 M HN 0.024 8.336 8.290 0.035 0.000 0.585 29 D N 1.705 122.130 120.400 0.042 0.000 2.785 29 D HA 0.209 4.867 4.640 0.030 0.000 0.239 29 D C -1.927 174.398 176.300 0.042 0.000 1.142 29 D CA 0.597 54.621 54.000 0.040 0.000 0.734 29 D CB 1.560 42.389 40.800 0.048 0.000 1.820 29 D HN -0.133 8.263 8.370 0.044 0.000 0.461 30 L N 2.079 123.321 121.223 0.032 0.000 3.631 30 L HA 0.186 4.548 4.340 0.037 0.000 0.346 30 L C -1.347 175.540 176.870 0.029 0.000 1.329 30 L CA 0.348 55.203 54.840 0.026 0.000 1.018 30 L CB 0.653 42.713 42.059 0.001 0.000 1.412 30 L HN -0.010 8.236 8.230 0.027 0.000 0.618 31 S N 2.312 118.030 115.700 0.029 0.000 2.576 31 S HA 0.280 4.761 4.470 0.019 0.000 0.276 31 S C -1.544 173.072 174.600 0.026 0.000 1.339 31 S CA -1.101 57.112 58.200 0.021 0.000 1.039 31 S CB 0.487 63.694 63.200 0.012 0.000 0.902 31 S HN -0.109 8.220 8.310 0.031 0.000 0.516 32 P HA -0.091 4.349 4.420 0.034 0.000 0.277 32 P C 0.232 177.526 177.300 -0.010 0.000 1.271 32 P CA -0.578 62.533 63.100 0.018 0.000 0.795 32 P CB 0.549 32.261 31.700 0.021 0.000 1.101 33 G N -0.727 108.055 108.800 -0.029 0.000 2.132 33 G HA2 -0.358 3.537 3.960 -0.108 0.000 0.228 33 G HA3 -0.358 3.559 3.960 -0.071 0.000 0.228 33 G C -0.929 173.926 174.900 -0.076 0.000 1.000 33 G CA -0.023 45.033 45.100 -0.073 0.000 0.693 33 G HN 0.131 8.412 8.290 -0.016 0.000 0.515 34 S N -1.147 114.523 115.700 -0.051 0.000 2.607 34 S HA 0.307 4.716 4.470 -0.102 0.000 0.303 34 S C -1.170 173.370 174.600 -0.100 0.000 1.086 34 S CA -1.013 57.139 58.200 -0.082 0.000 0.995 34 S CB 2.522 65.688 63.200 -0.056 0.000 1.084 34 S HN -0.441 7.831 8.310 -0.019 0.027 0.507 35 V N -1.568 118.240 119.914 -0.178 0.000 2.713 35 V HA 0.862 5.127 4.120 -0.059 -0.180 0.307 35 V C -0.673 175.264 176.094 -0.263 0.000 1.052 35 V CA -1.847 60.368 62.300 -0.141 0.000 0.967 35 V CB 2.089 33.846 31.823 -0.110 0.000 1.019 35 V HN 0.161 8.224 8.190 -0.210 0.000 0.459 36 H N 3.113 122.197 119.070 0.024 0.000 3.014 36 H HA 0.287 4.866 4.556 0.037 0.000 0.337 36 H C -1.942 173.407 175.328 0.035 0.000 1.320 36 H CA -0.502 55.568 56.048 0.038 0.000 1.128 36 H CB 4.777 34.573 29.762 0.056 0.000 1.862 36 H HN 0.309 8.634 8.280 0.074 0.000 0.536 37 E N -1.082 119.255 120.200 0.229 0.000 2.179 37 E HA 0.832 5.460 4.350 0.097 -0.219 0.275 37 E C -0.588 176.067 176.600 0.093 0.000 0.945 37 E CA -1.543 54.930 56.400 0.121 0.000 0.792 37 E CB 1.852 31.609 29.700 0.096 0.000 1.125 37 E HN 0.136 8.687 8.360 0.317 0.000 0.397 38 G N 0.193 109.032 108.800 0.065 0.000 2.727 38 G HA2 0.741 4.724 3.960 0.039 0.000 0.289 38 G HA3 0.741 4.717 3.960 0.027 0.000 0.289 38 G C -2.773 172.153 174.900 0.042 0.000 1.418 38 G CA -0.492 44.633 45.100 0.041 0.000 0.818 38 G HN 0.318 8.645 8.290 0.062 0.000 0.486 39 I N -1.707 118.887 120.570 0.039 0.000 2.566 39 I HA 0.249 4.574 4.170 0.061 -0.118 0.303 39 I C -0.215 175.958 176.117 0.093 0.000 0.983 39 I CA -0.399 60.937 61.300 0.061 0.000 1.235 39 I CB 1.950 39.982 38.000 0.054 0.000 1.386 39 I HN -0.061 8.163 8.210 0.024 0.000 0.494 40 V N 2.627 122.620 119.914 0.131 0.000 2.617 40 V HA 0.318 4.667 4.120 0.186 -0.118 0.298 40 V C -1.566 174.726 176.094 0.330 0.000 1.048 40 V CA -0.762 61.659 62.300 0.202 0.000 0.964 40 V CB 1.912 33.835 31.823 0.167 0.000 1.004 40 V HN -0.150 7.997 8.190 0.118 0.114 0.466 41 Y N 5.849 126.278 120.300 0.214 0.000 2.615 41 Y HA 0.162 4.820 4.550 0.179 0.000 0.341 41 Y C -2.501 173.526 175.900 0.212 0.000 1.089 41 Y CA -2.051 56.156 58.100 0.179 0.000 1.049 41 Y CB 4.683 43.188 38.460 0.076 0.000 1.296 41 Y HN -0.160 8.366 8.280 0.411 0.000 0.470 42 F N 4.070 123.369 119.950 -1.086 0.000 2.529 42 F HA 0.597 4.834 4.527 -0.702 -0.131 0.320 42 F C -1.996 173.261 175.800 -0.906 0.000 1.118 42 F CA -1.452 56.042 58.000 -0.844 0.000 0.915 42 F CB 2.960 41.580 39.000 -0.633 0.000 1.161 42 F HN 0.144 7.301 8.300 -1.906 0.000 0.445 43 K N 6.224 126.123 120.400 -0.836 0.000 2.636 43 K HA 0.168 4.378 4.320 -0.183 0.000 0.268 43 K C -1.705 174.663 176.600 -0.386 0.000 0.958 43 K CA 0.272 56.339 56.287 -0.367 0.000 0.875 43 K CB 3.361 35.808 32.500 -0.088 0.000 1.382 43 K HN 0.009 7.435 8.250 -1.374 0.000 0.405 44 D N 1.214 121.488 120.400 -0.210 0.000 3.046 44 D HA -0.247 4.334 4.640 -0.098 0.000 0.210 44 D C -0.476 175.674 176.300 -0.251 0.000 1.124 44 D CA 1.592 55.488 54.000 -0.173 0.000 0.986 44 D CB -0.100 40.613 40.800 -0.145 0.000 1.118 44 D HN 0.413 8.715 8.370 -0.113 0.000 0.416 45 G N -3.103 105.457 108.800 -0.400 0.000 2.336 45 G HA2 -0.407 3.484 3.960 -0.115 0.000 0.233 45 G HA3 -0.407 3.444 3.960 -0.182 0.000 0.233 45 G C -0.553 173.884 174.900 -0.772 0.000 1.053 45 G CA 0.426 45.299 45.100 -0.379 0.000 0.625 45 G HN -0.088 7.858 8.290 -0.456 0.070 0.511 46 I N -3.056 117.103 120.570 -0.686 0.000 3.747 46 I HA 0.148 4.085 4.170 -0.389 0.000 0.250 46 I C -1.717 173.838 176.117 -0.936 0.000 1.364 46 I CA -0.782 60.187 61.300 -0.553 0.000 0.808 46 I CB 1.143 39.006 38.000 -0.229 0.000 1.706 46 I HN -0.963 6.820 8.210 -0.519 0.115 0.795 47 F N -2.830 116.920 119.950 -0.334 0.000 2.572 47 F HA 0.721 5.151 4.527 -0.384 -0.134 0.342 47 F C 0.173 175.896 175.800 -0.128 0.000 1.064 47 F CA -1.401 56.452 58.000 -0.246 0.000 1.008 47 F CB 4.147 43.097 39.000 -0.082 0.000 1.303 47 F HN -0.413 7.914 8.300 0.045 0.000 0.492 48 K N -0.317 120.202 120.400 0.199 0.000 2.513 48 K HA 0.315 4.812 4.320 0.061 -0.141 0.251 48 K C -2.078 174.607 176.600 0.142 0.000 0.939 48 K CA -0.644 55.726 56.287 0.138 0.000 0.793 48 K CB 4.412 37.039 32.500 0.212 0.000 1.241 48 K HN 0.269 8.710 8.250 0.318 0.000 0.431 49 V N 5.126 125.063 119.914 0.039 0.000 2.350 49 V HA 0.481 4.877 4.120 0.056 -0.242 0.276 49 V C -1.201 174.848 176.094 -0.073 0.000 1.028 49 V CA -1.258 61.046 62.300 0.006 0.000 0.860 49 V CB 1.088 32.901 31.823 -0.017 0.000 0.990 49 V HN 0.153 8.232 8.190 -0.006 0.107 0.453 50 R N 8.197 128.670 120.500 -0.045 0.000 2.312 50 R HA 0.253 4.504 4.340 -0.149 0.000 0.311 50 R C -1.581 174.675 176.300 -0.074 0.000 1.004 50 R CA -1.130 54.916 56.100 -0.091 0.000 0.902 50 R CB 2.297 32.556 30.300 -0.069 0.000 1.073 50 R HN 0.147 8.423 8.270 0.010 0.000 0.457 51 L N 7.307 128.467 121.223 -0.104 0.000 2.288 51 L HA 0.247 4.590 4.340 0.006 0.000 0.283 51 L C -1.574 175.346 176.870 0.084 0.000 1.072 51 L CA -1.472 53.370 54.840 0.003 0.000 0.862 51 L CB -0.884 41.216 42.059 0.069 0.000 1.245 51 L HN 0.054 8.180 8.230 -0.174 0.000 0.432 52 L N 5.558 126.814 121.223 0.055 0.000 2.461 52 L HA -0.131 4.240 4.340 0.052 0.000 0.272 52 L C 1.206 178.115 176.870 0.064 0.000 1.197 52 L CA 1.569 56.440 54.840 0.053 0.000 0.836 52 L CB -0.043 42.034 42.059 0.029 0.000 1.105 52 L HN -0.070 8.182 8.230 0.037 0.000 0.477 53 G N 4.910 113.738 108.800 0.047 0.000 2.349 53 G HA2 -0.238 3.708 3.960 -0.023 0.000 0.213 53 G HA3 -0.238 3.710 3.960 -0.019 0.000 0.213 53 G C -0.284 174.599 174.900 -0.028 0.000 1.044 53 G CA 0.085 45.181 45.100 -0.005 0.000 0.633 53 G HN 0.524 8.841 8.290 0.045 0.000 0.506 54 Y N 0.475 120.788 120.300 0.022 0.000 2.420 54 Y HA -0.052 4.496 4.550 -0.003 0.000 0.292 54 Y C -0.629 175.286 175.900 0.024 0.000 1.119 54 Y CA 0.896 59.007 58.100 0.018 0.000 1.229 54 Y CB 1.018 39.501 38.460 0.039 0.000 1.026 54 Y HN -0.716 7.627 8.280 0.234 0.078 0.554 55 E N -1.426 118.892 120.200 0.196 0.000 5.041 55 E HA -0.312 4.092 4.350 0.090 0.000 0.185 55 E C -0.399 176.285 176.600 0.139 0.000 1.775 55 E CA 0.717 57.191 56.400 0.122 0.000 1.128 55 E CB -0.795 28.950 29.700 0.075 0.000 1.025 55 E HN -0.053 8.416 8.360 0.183 0.000 0.332 56 G N 0.497 109.370 108.800 0.122 0.000 2.159 56 G HA2 -0.411 3.601 3.960 0.086 0.000 0.170 56 G HA3 -0.411 3.610 3.960 0.102 0.000 0.170 56 G C -1.869 173.119 174.900 0.147 0.000 1.007 56 G CA -0.241 44.925 45.100 0.110 0.000 0.672 56 G HN 0.404 8.757 8.290 0.105 0.000 0.507 57 H N 1.353 120.428 119.070 0.007 0.000 2.690 57 H HA 0.317 4.829 4.556 -0.074 0.000 0.280 57 H C -2.580 172.713 175.328 -0.058 0.000 1.138 57 H CA -2.220 53.794 56.048 -0.056 0.000 1.241 57 H CB 0.888 30.585 29.762 -0.108 0.000 1.394 57 H HN -0.015 8.387 8.280 0.205 0.000 0.489 58 E N 8.505 128.662 120.200 -0.072 0.000 2.166 58 E HA 0.358 4.566 4.350 -0.236 0.000 0.275 58 E C -1.665 174.731 176.600 -0.339 0.000 0.941 58 E CA -1.226 55.033 56.400 -0.235 0.000 0.784 58 E CB 2.850 32.415 29.700 -0.225 0.000 1.115 58 E HN -0.075 8.217 8.360 0.065 0.107 0.399 59 C N 3.309 122.411 119.300 -0.330 0.000 2.719 59 C HA 0.563 5.091 4.460 -0.243 -0.215 0.327 59 C C -0.782 174.101 174.990 -0.177 0.000 1.238 59 C CA -2.369 56.495 59.018 -0.257 0.000 1.727 59 C CB 4.347 31.941 27.740 -0.243 0.000 2.256 59 C HN 0.431 8.490 8.230 -0.286 0.000 0.489 60 I N -2.736 117.764 120.570 -0.117 0.000 2.433 60 I HA 0.345 4.482 4.170 -0.056 0.000 0.292 60 I C -2.214 173.906 176.117 0.006 0.000 1.001 60 I CA -1.502 59.762 61.300 -0.061 0.000 1.119 60 I CB 1.610 39.570 38.000 -0.067 0.000 1.289 60 I HN 0.529 8.681 8.210 -0.097 0.000 0.438 61 L N 5.124 126.378 121.223 0.051 0.000 2.257 61 L HA 0.266 4.803 4.340 0.075 -0.152 0.290 61 L C -1.617 175.321 176.870 0.113 0.000 1.044 61 L CA -0.547 54.348 54.840 0.092 0.000 0.810 61 L CB 1.323 43.454 42.059 0.120 0.000 1.193 61 L HN 0.060 8.212 8.230 0.061 0.114 0.425 62 L N 4.147 125.429 121.223 0.097 0.000 3.259 62 L HA 0.359 4.763 4.340 0.108 0.000 0.292 62 L C -0.565 176.371 176.870 0.109 0.000 1.219 62 L CA -0.689 54.205 54.840 0.091 0.000 1.035 62 L CB 0.905 42.990 42.059 0.043 0.000 1.424 62 L HN 0.457 8.745 8.230 0.097 0.000 0.603 63 D N -0.454 120.025 120.400 0.130 0.000 2.723 63 D HA -0.400 4.455 4.640 0.176 -0.109 0.236 63 D C -1.037 175.415 176.300 0.253 0.000 1.138 63 D CA 1.423 55.519 54.000 0.159 0.000 0.676 63 D CB -1.411 39.448 40.800 0.098 0.000 1.069 63 D HN -0.218 8.225 8.370 0.123 0.000 0.430 64 Y N -5.726 114.626 120.300 0.087 0.000 3.929 64 Y HA -0.452 4.145 4.550 0.079 0.000 0.225 64 Y C -1.400 174.545 175.900 0.075 0.000 1.200 64 Y CA 0.802 58.952 58.100 0.084 0.000 1.791 64 Y CB -1.397 37.127 38.460 0.107 0.000 1.561 64 Y HN -0.531 7.886 8.280 0.239 0.006 0.657 65 L N 1.285 122.495 121.223 -0.021 0.000 1.984 65 L HA -0.247 4.094 4.340 0.002 0.000 0.207 65 L C 1.970 178.783 176.870 -0.094 0.000 1.111 65 L CA 2.028 56.850 54.840 -0.030 0.000 0.770 65 L CB 0.318 42.395 42.059 0.029 0.000 0.900 65 L HN -0.478 7.633 8.230 0.046 0.147 0.441 66 N N -3.382 115.286 118.700 -0.053 0.000 2.708 66 N HA -0.356 4.370 4.740 -0.023 0.000 0.251 66 N C -1.808 173.741 175.510 0.066 0.000 1.123 66 N CA 0.910 53.937 53.050 -0.038 0.000 0.739 66 N CB -0.958 37.458 38.487 -0.118 0.000 1.113 66 N HN 0.171 8.534 8.380 -0.029 0.000 0.561 67 Y N -1.948 118.300 120.300 -0.087 0.000 2.226 67 Y HA -0.108 4.411 4.550 -0.051 0.000 0.314 67 Y C -1.910 173.964 175.900 -0.042 0.000 1.268 67 Y CA -0.605 57.457 58.100 -0.063 0.000 1.271 67 Y CB 0.769 39.185 38.460 -0.073 0.000 1.294 67 Y HN -0.676 7.599 8.280 0.058 0.041 0.392 68 R N 3.762 123.923 120.500 -0.564 0.000 1.041 68 R HA -0.248 3.863 4.340 -0.382 0.000 0.426 68 R C -2.114 174.104 176.300 -0.136 0.000 1.363 68 R CA 0.730 56.590 56.100 -0.400 0.000 1.277 68 R CB 0.178 30.225 30.300 -0.421 0.000 3.597 68 R HN 0.137 8.079 8.270 -0.546 0.000 0.505 69 Q N 2.432 122.174 119.800 -0.097 0.000 2.385 69 Q HA 0.087 4.416 4.340 -0.018 0.000 0.262 69 Q C -1.647 174.350 176.000 -0.004 0.000 1.050 69 Q CA -0.348 55.434 55.803 -0.036 0.000 0.903 69 Q CB 1.759 30.471 28.738 -0.043 0.000 1.325 69 Q HN 0.275 8.475 8.270 -0.118 0.000 0.485 70 D N -1.958 118.459 120.400 0.028 0.000 3.404 70 D HA 0.074 4.731 4.640 0.028 0.000 0.329 70 D C -0.974 175.369 176.300 0.073 0.000 1.421 70 D CA -0.364 53.662 54.000 0.043 0.000 0.742 70 D CB -0.628 40.201 40.800 0.047 0.000 1.290 70 D HN -0.135 8.259 8.370 0.039 0.000 0.600 71 T N -2.130 112.469 114.554 0.076 0.000 2.752 71 T HA 0.179 4.632 4.350 0.170 0.000 0.295 71 T C -0.006 174.744 174.700 0.084 0.000 0.923 71 T CA 0.223 62.393 62.100 0.117 0.000 1.112 71 T CB 0.506 69.449 68.868 0.125 0.000 0.884 71 T HN -0.238 8.032 8.240 0.051 0.000 0.525 72 L N 5.919 127.195 121.223 0.090 0.000 3.035 72 L HA 0.117 4.482 4.340 0.042 0.000 0.338 72 L C -1.672 175.231 176.870 0.056 0.000 1.292 72 L CA 0.644 55.517 54.840 0.056 0.000 0.764 72 L CB 1.269 43.353 42.059 0.043 0.000 1.187 72 L HN 0.466 8.769 8.230 0.121 0.000 0.574 73 D N 0.335 120.776 120.400 0.069 0.000 2.411 73 D HA 0.243 4.906 4.640 0.038 0.000 0.239 73 D C 0.375 176.699 176.300 0.039 0.000 1.307 73 D CA 0.084 54.119 54.000 0.058 0.000 0.930 73 D CB 0.316 41.166 40.800 0.084 0.000 1.395 73 D HN -0.378 8.042 8.370 0.083 0.000 0.536 74 R N 3.732 124.234 120.500 0.002 0.000 2.170 74 R HA -0.327 3.969 4.340 -0.073 0.000 0.242 74 R C 1.541 177.825 176.300 -0.027 0.000 1.145 74 R CA 2.680 58.758 56.100 -0.037 0.000 0.984 74 R CB -0.033 30.244 30.300 -0.039 0.000 0.869 74 R HN 0.427 8.699 8.270 0.003 0.000 0.455 75 L N -0.919 120.305 121.223 0.002 0.000 2.042 75 L HA -0.306 4.032 4.340 -0.002 0.000 0.210 75 L C 1.013 177.902 176.870 0.032 0.000 1.076 75 L CA 2.909 57.755 54.840 0.010 0.000 0.749 75 L CB -0.086 41.983 42.059 0.017 0.000 0.893 75 L HN -0.151 8.058 8.230 0.010 0.027 0.432 76 K N -2.363 118.083 120.400 0.076 0.000 2.218 76 K HA -0.447 3.950 4.320 0.130 0.000 0.205 76 K C 2.129 178.821 176.600 0.154 0.000 1.046 76 K CA 3.362 59.751 56.287 0.170 0.000 0.933 76 K CB -0.447 32.265 32.500 0.354 0.000 0.728 76 K HN -0.329 7.865 8.250 0.076 0.101 0.454 77 E N -1.322 118.871 120.200 -0.012 0.000 2.077 77 E HA -0.221 3.964 4.350 -0.276 0.000 0.193 77 E C 1.998 178.561 176.600 -0.061 0.000 0.989 77 E CA 2.583 58.882 56.400 -0.169 0.000 0.800 77 E CB -0.089 29.440 29.700 -0.286 0.000 0.746 77 E HN -0.483 7.707 8.360 -0.031 0.152 0.452 78 R N -2.588 117.897 120.500 -0.025 0.000 2.153 78 R HA -0.136 4.197 4.340 -0.012 0.000 0.218 78 R C 1.753 178.072 176.300 0.031 0.000 1.072 78 R CA 1.984 58.082 56.100 -0.003 0.000 0.990 78 R CB 0.347 30.643 30.300 -0.006 0.000 0.889 78 R HN -0.532 7.634 8.270 -0.026 0.089 0.452 79 L N -2.285 118.969 121.223 0.051 0.000 2.341 79 L HA -0.045 4.323 4.340 0.046 0.000 0.214 79 L C -0.169 176.761 176.870 0.099 0.000 1.115 79 L CA 0.852 55.729 54.840 0.062 0.000 0.820 79 L CB 0.719 42.808 42.059 0.050 0.000 0.944 79 L HN -0.406 7.738 8.230 0.053 0.118 0.452 80 V N -2.120 117.889 119.914 0.158 0.000 3.393 80 V HA -0.481 3.814 4.120 0.292 0.000 0.296 80 V C 1.662 177.859 176.094 0.171 0.000 1.204 80 V CA 3.068 65.508 62.300 0.234 0.000 1.323 80 V CB -0.676 31.302 31.823 0.257 0.000 1.017 80 V HN -0.427 7.828 8.190 0.152 0.026 0.511 81 G N 2.159 111.079 108.800 0.201 0.000 2.900 81 G HA2 -0.497 3.737 3.960 0.190 0.000 0.223 81 G HA3 -0.497 3.548 3.960 0.143 0.000 0.223 81 G C 0.214 175.179 174.900 0.109 0.000 1.293 81 G CA 0.501 45.698 45.100 0.161 0.000 0.792 81 G HN 0.488 8.801 8.290 0.252 0.128 0.527 82 R N 2.219 122.771 120.500 0.087 0.000 2.715 82 R HA -0.286 4.085 4.340 0.051 0.000 0.266 82 R C -0.492 175.840 176.300 0.054 0.000 0.981 82 R CA 1.192 57.326 56.100 0.058 0.000 1.105 82 R CB 0.292 30.618 30.300 0.043 0.000 0.953 82 R HN -0.414 7.819 8.270 0.092 0.091 0.432 83 V N 0.338 120.277 119.914 0.042 0.000 2.439 83 V HA 0.605 4.950 4.120 0.046 -0.198 0.282 83 V C 0.344 176.457 176.094 0.032 0.000 1.039 83 V CA -0.435 61.889 62.300 0.040 0.000 0.913 83 V CB 0.998 32.843 31.823 0.038 0.000 0.983 83 V HN 0.118 8.330 8.190 0.037 0.000 0.460 84 I N 2.982 123.572 120.570 0.033 0.000 3.279 84 I HA 0.489 4.673 4.170 0.023 0.000 0.315 84 I C -2.624 173.517 176.117 0.040 0.000 1.187 84 I CA -2.548 58.768 61.300 0.027 0.000 0.953 84 I CB 3.501 41.509 38.000 0.012 0.000 1.279 84 I HN 0.425 8.659 8.210 0.039 0.000 0.465 85 K N 1.841 122.265 120.400 0.040 0.000 2.240 85 K HA 0.784 5.389 4.320 0.067 -0.245 0.271 85 K C -0.121 176.515 176.600 0.059 0.000 1.018 85 K CA -0.867 55.451 56.287 0.052 0.000 0.874 85 K CB 1.178 33.699 32.500 0.036 0.000 1.098 85 K HN 0.145 8.413 8.250 0.031 0.000 0.458 86 T N 3.492 118.088 114.554 0.069 0.000 2.858 86 T HA 0.377 4.780 4.350 0.088 0.000 0.285 86 T C -1.273 173.464 174.700 0.062 0.000 1.052 86 T CA -1.976 60.169 62.100 0.075 0.000 1.009 86 T CB 2.699 71.610 68.868 0.071 0.000 1.241 86 T HN 0.544 8.834 8.240 0.082 0.000 0.542 87 R N -1.414 119.118 120.500 0.054 0.000 2.536 87 R HA 0.724 5.235 4.340 -0.010 -0.177 0.279 87 R C -0.004 176.326 176.300 0.049 0.000 1.001 87 R CA -3.049 53.056 56.100 0.008 0.000 1.027 87 R CB 1.396 31.650 30.300 -0.077 0.000 1.096 87 R HN -0.062 8.258 8.270 0.084 0.000 0.502 88 V N 2.299 122.243 119.914 0.051 0.000 2.439 88 V HA 0.070 4.241 4.120 0.085 0.000 0.282 88 V C -0.174 175.959 176.094 0.065 0.000 1.039 88 V CA -0.412 61.935 62.300 0.079 0.000 0.913 88 V CB 0.069 31.960 31.823 0.114 0.000 0.983 88 V HN -0.090 8.116 8.190 0.026 0.000 0.460 89 V N 7.366 127.331 119.914 0.085 0.000 2.685 89 V HA 0.021 4.194 4.120 0.087 0.000 0.244 89 V C -0.219 175.927 176.094 0.086 0.000 1.054 89 V CA 0.504 62.865 62.300 0.100 0.000 1.076 89 V CB 0.507 32.420 31.823 0.150 0.000 0.725 89 V HN 0.294 8.537 8.190 0.089 0.000 0.467 90 R N -2.228 118.321 120.500 0.082 0.000 3.599 90 R HA 0.013 4.390 4.340 0.061 0.000 0.310 90 R C -2.418 173.929 176.300 0.078 0.000 1.004 90 R CA 0.263 56.406 56.100 0.072 0.000 1.105 90 R CB 1.616 31.958 30.300 0.071 0.000 1.350 90 R HN -0.873 7.448 8.270 0.086 0.000 0.412 91 A N 6.095 128.959 122.820 0.073 0.000 2.252 91 A HA 0.227 4.628 4.320 0.134 0.000 0.309 91 A C -1.784 175.816 177.584 0.027 0.000 1.285 91 A CA -0.839 51.248 52.037 0.083 0.000 0.900 91 A CB 0.673 19.716 19.000 0.071 0.000 1.157 91 A HN 0.596 8.783 8.150 0.061 0.000 0.536 92 D N 2.737 123.162 120.400 0.041 0.000 2.454 92 D HA 0.042 4.680 4.640 -0.004 0.000 0.219 92 D C -0.176 176.112 176.300 -0.019 0.000 1.081 92 D CA -0.544 53.464 54.000 0.013 0.000 0.867 92 D CB 1.128 41.952 40.800 0.040 0.000 1.054 92 D HN 0.331 8.752 8.370 0.086 0.000 0.500 93 G N -1.366 107.426 108.800 -0.013 0.000 3.313 93 G HA2 -0.217 3.625 3.960 -0.197 0.000 0.659 93 G HA3 -0.217 3.704 3.960 -0.064 0.000 0.659 93 G C -0.006 174.940 174.900 0.077 0.000 1.286 93 G CA -0.597 44.470 45.100 -0.056 0.000 1.077 93 G HN -0.668 7.650 8.290 0.046 0.000 0.551 94 L N 1.098 122.406 121.223 0.141 0.000 2.560 94 L HA -0.388 4.338 4.340 0.197 -0.267 0.431 94 L C -1.680 175.387 176.870 0.329 0.000 1.606 94 L CA 2.213 57.192 54.840 0.232 0.000 3.191 94 L CB -0.029 42.154 42.059 0.207 0.000 1.253 94 L HN 0.526 8.824 8.230 0.114 0.000 0.811 95 Y N -1.272 119.062 120.300 0.058 0.000 2.328 95 Y HA 0.488 5.205 4.550 0.029 -0.150 0.333 95 Y C -0.661 175.271 175.900 0.054 0.000 0.958 95 Y CA -0.595 57.529 58.100 0.040 0.000 1.167 95 Y CB 1.513 39.986 38.460 0.023 0.000 1.151 95 Y HN -0.505 7.896 8.280 0.334 0.079 0.470 96 V N 4.105 124.048 119.914 0.049 0.000 3.001 96 V HA 0.399 4.709 4.120 0.115 -0.121 0.314 96 V C -1.387 174.723 176.094 0.027 0.000 1.099 96 V CA -2.615 59.729 62.300 0.073 0.000 0.989 96 V CB 4.569 36.455 31.823 0.105 0.000 1.040 96 V HN 0.158 8.282 8.190 -0.110 0.000 0.434 97 D N 2.436 122.870 120.400 0.058 0.000 2.175 97 D HA 0.351 5.015 4.640 0.040 0.000 0.248 97 D C -1.545 174.792 176.300 0.062 0.000 1.047 97 D CA -0.208 53.827 54.000 0.058 0.000 0.883 97 D CB 2.120 42.970 40.800 0.083 0.000 1.180 97 D HN -0.160 8.256 8.370 0.077 0.000 0.438 98 L N 0.405 121.667 121.223 0.065 0.000 2.422 98 L HA 0.512 4.901 4.340 0.081 0.000 0.264 98 L C -2.348 174.594 176.870 0.119 0.000 0.984 98 L CA -1.264 53.622 54.840 0.077 0.000 0.819 98 L CB 4.555 46.640 42.059 0.043 0.000 1.330 98 L HN 0.166 8.431 8.230 0.058 0.000 0.410 99 R N 1.459 122.044 120.500 0.142 0.000 2.473 99 R HA 0.448 5.047 4.340 0.199 -0.139 0.303 99 R C -1.989 174.434 176.300 0.204 0.000 1.002 99 R CA -1.807 54.416 56.100 0.204 0.000 0.884 99 R CB 2.148 32.618 30.300 0.283 0.000 1.173 99 R HN 0.278 8.620 8.270 0.119 0.000 0.464 100 R N 3.625 124.232 120.500 0.177 0.000 2.390 100 R HA 0.054 4.497 4.340 0.172 0.000 0.291 100 R C -1.717 174.757 176.300 0.290 0.000 1.070 100 R CA -0.325 55.881 56.100 0.177 0.000 1.014 100 R CB 1.340 31.682 30.300 0.070 0.000 1.007 100 R HN 0.454 8.811 8.270 0.145 0.000 0.466 101 F N 4.159 124.142 119.950 0.056 0.000 2.450 101 F HA 0.027 4.557 4.527 0.006 0.000 0.328 101 F C -0.219 175.678 175.800 0.162 0.000 1.068 101 F CA -0.117 57.918 58.000 0.058 0.000 1.007 101 F CB 1.968 41.005 39.000 0.062 0.000 1.251 101 F HN 0.066 8.588 8.300 0.370 0.000 0.492 102 F N 0.000 119.880 119.950 -0.117 0.000 2.286 102 F HA 0.000 4.457 4.527 -0.117 0.000 0.279 102 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 102 F CB 0.000 39.015 39.000 0.025 0.000 1.145 102 F HN 0.000 7.939 8.300 -0.602 0.000 0.574