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 1idi_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.178 4.170 0.013 0.000 0.000 1 I C 0.000 176.124 176.117 0.012 0.000 0.000 1 I CA 0.000 61.307 61.300 0.012 0.000 0.000 1 I CB 0.000 38.006 38.000 0.009 0.000 0.000 2 V N -3.879 116.045 119.914 0.016 0.000 5.071 2 V HA 0.525 4.650 4.120 0.008 0.000 0.300 2 V C -0.898 175.209 176.094 0.022 0.000 1.520 2 V CA -2.474 59.836 62.300 0.017 0.000 0.822 2 V CB 0.352 32.187 31.823 0.020 0.000 1.318 2 V HN -0.442 7.760 8.190 0.020 0.000 0.446 3 c N -0.973 117.651 118.600 0.040 0.000 8.272 3 c HA 0.075 4.656 4.570 0.019 0.000 0.257 3 c C -0.008 174.128 174.090 0.077 0.000 1.406 3 c CA 1.559 57.925 56.329 0.061 0.000 1.965 3 c CB 0.126 42.705 42.510 0.115 0.000 1.773 3 c HN -0.450 7.805 8.230 0.042 0.000 0.287 4 H N -0.112 118.966 119.070 0.014 0.000 2.723 4 H HA 0.070 4.639 4.556 0.023 0.000 0.294 4 H C 0.315 175.651 175.328 0.014 0.000 1.079 4 H CA 0.323 56.382 56.048 0.017 0.000 1.411 4 H CB 0.585 30.357 29.762 0.017 0.000 1.439 4 H HN 0.208 8.682 8.280 0.323 0.000 0.474 5 T N 7.435 122.061 114.554 0.121 0.000 3.311 5 T HA 0.041 4.432 4.350 0.069 0.000 0.202 5 T C -0.833 173.914 174.700 0.079 0.000 0.880 5 T CA 0.514 62.660 62.100 0.076 0.000 2.029 5 T CB 0.828 69.723 68.868 0.046 0.000 1.693 5 T HN 0.207 8.500 8.240 0.089 0.000 0.438 6 T N 1.244 115.836 114.554 0.063 0.000 3.846 6 T HA -0.136 4.244 4.350 0.050 0.000 0.383 6 T C -0.264 174.457 174.700 0.035 0.000 0.761 6 T CA 0.783 62.914 62.100 0.051 0.000 2.070 6 T CB -0.511 68.390 68.868 0.055 0.000 1.785 6 T HN 0.080 8.351 8.240 0.052 0.000 0.859 7 A N 2.221 125.058 122.820 0.029 0.000 1.468 7 A HA -0.444 3.888 4.320 0.020 0.000 0.224 7 A C -0.812 176.783 177.584 0.018 0.000 0.358 7 A CA 2.292 54.342 52.037 0.022 0.000 1.097 7 A CB -1.303 17.709 19.000 0.020 0.000 1.465 7 A HN 0.498 8.666 8.150 0.031 0.000 0.719 8 T N -3.063 111.502 114.554 0.018 0.000 2.589 8 T HA 0.117 4.475 4.350 0.013 0.000 0.178 8 T C 0.630 175.338 174.700 0.014 0.000 0.708 8 T CA 0.489 62.597 62.100 0.015 0.000 1.734 8 T CB 1.720 70.596 68.868 0.013 0.000 2.792 8 T HN 0.047 8.215 8.240 0.021 0.085 0.406 9 S N 0.715 116.423 115.700 0.013 0.000 3.429 9 S HA 0.271 4.748 4.470 0.011 0.000 0.237 9 S C -0.565 174.041 174.600 0.011 0.000 1.037 9 S CA -0.034 58.173 58.200 0.011 0.000 0.806 9 S CB -0.646 62.560 63.200 0.009 0.000 0.882 9 S HN 0.063 8.381 8.310 0.013 0.000 0.556 10 P HA -0.143 4.282 4.420 0.007 0.000 0.215 10 P C -0.433 176.874 177.300 0.011 0.000 1.153 10 P CA 1.162 64.268 63.100 0.009 0.000 0.853 10 P CB -0.182 31.522 31.700 0.007 0.000 0.788 11 I N -5.259 115.320 120.570 0.016 0.000 3.524 11 I HA -0.124 4.059 4.170 0.021 0.000 0.239 11 I C -0.220 175.910 176.117 0.021 0.000 1.291 11 I CA -0.543 60.770 61.300 0.022 0.000 1.048 11 I CB -0.216 37.802 38.000 0.031 0.000 1.528 11 I HN -0.435 7.784 8.210 0.016 0.000 0.814 12 S N -1.649 114.067 115.700 0.027 0.000 3.791 12 S HA -0.352 4.134 4.470 0.026 0.000 0.393 12 S C -1.128 173.482 174.600 0.017 0.000 0.936 12 S CA 0.978 59.191 58.200 0.022 0.000 1.234 12 S CB -1.260 61.952 63.200 0.019 0.000 0.891 12 S HN 0.272 8.603 8.310 0.035 0.000 0.519 13 A N 0.036 122.866 122.820 0.017 0.000 2.043 13 A HA 0.154 4.480 4.320 0.010 0.000 0.183 13 A C -1.882 175.708 177.584 0.010 0.000 1.568 13 A CA 0.035 52.079 52.037 0.012 0.000 1.796 13 A CB 1.387 20.394 19.000 0.010 0.000 1.908 13 A HN 0.113 8.276 8.150 0.022 0.000 0.851 14 V N -0.339 119.580 119.914 0.009 0.000 2.525 14 V HA 0.259 4.382 4.120 0.005 0.000 0.299 14 V C -0.516 175.583 176.094 0.007 0.000 1.034 14 V CA -0.138 62.165 62.300 0.006 0.000 0.863 14 V CB -0.425 31.399 31.823 0.002 0.000 0.999 14 V HN 0.030 8.225 8.190 0.009 0.000 0.423 15 T N 3.849 118.407 114.554 0.008 0.000 3.536 15 T HA 0.056 4.409 4.350 0.005 0.000 0.242 15 T C -0.348 174.352 174.700 0.000 0.000 0.980 15 T CA 0.083 62.188 62.100 0.009 0.000 1.132 15 T CB 0.811 69.695 68.868 0.026 0.000 1.185 15 T HN 0.349 8.592 8.240 0.005 0.000 0.374 16 c N 2.725 121.323 118.600 -0.004 0.000 2.857 16 c HA 0.552 5.113 4.570 -0.014 0.000 0.397 16 c C -1.797 172.284 174.090 -0.014 0.000 1.558 16 c CA -2.415 53.905 56.329 -0.015 0.000 1.694 16 c CB -0.015 42.477 42.510 -0.030 0.000 2.120 16 c HN 0.161 8.391 8.230 -0.000 0.000 0.475 17 P HA 0.152 4.566 4.420 -0.009 0.000 0.291 17 P C -2.674 174.620 177.300 -0.011 0.000 1.287 17 P CA -0.706 62.386 63.100 -0.013 0.000 0.767 17 P CB -0.451 31.240 31.700 -0.014 0.000 1.290 18 P HA 0.063 4.481 4.420 -0.004 0.000 0.282 18 P C -0.270 177.026 177.300 -0.005 0.000 1.259 18 P CA -0.325 62.772 63.100 -0.005 0.000 0.826 18 P CB 0.901 32.599 31.700 -0.003 0.000 1.064 19 G N 1.154 109.953 108.800 -0.003 0.000 2.240 19 G HA2 -0.076 3.885 3.960 0.001 0.000 0.199 19 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.199 19 G C -1.470 173.431 174.900 0.001 0.000 1.342 19 G CA -0.417 44.682 45.100 -0.001 0.000 1.145 19 G HN -0.156 8.134 8.290 -0.001 0.000 0.477 20 E N 3.740 123.942 120.200 0.003 0.000 3.655 20 E HA 0.239 4.594 4.350 0.008 0.000 0.280 20 E C 0.742 177.345 176.600 0.005 0.000 1.425 20 E CA -1.098 55.306 56.400 0.007 0.000 1.341 20 E CB 0.620 30.328 29.700 0.013 0.000 1.349 20 E HN 0.159 8.520 8.360 0.002 0.000 0.775 21 N N -2.384 116.323 118.700 0.013 0.000 2.411 21 N HA -0.520 4.234 4.740 0.023 0.000 0.149 21 N C 0.495 175.999 175.510 -0.009 0.000 0.205 21 N CA 2.646 55.706 53.050 0.016 0.000 1.692 21 N CB -0.863 37.650 38.487 0.043 0.000 1.169 21 N HN 0.242 8.633 8.380 0.018 0.000 0.436 22 L N -6.660 114.541 121.223 -0.037 0.000 4.984 22 L HA -0.443 3.850 4.340 -0.079 0.000 0.053 22 L C -0.509 176.275 176.870 -0.143 0.000 3.554 22 L CA 2.657 57.455 54.840 -0.069 0.000 1.191 22 L CB -1.311 40.727 42.059 -0.036 0.000 3.199 22 L HN -0.480 7.732 8.230 -0.030 0.000 1.006 23 c N 0.962 119.499 118.600 -0.104 0.000 2.289 23 c HA 0.198 4.589 4.570 -0.321 -0.013 0.340 23 c C 0.413 174.480 174.090 -0.038 0.000 1.152 23 c CA -1.008 55.238 56.329 -0.139 0.000 1.650 23 c CB -2.751 39.742 42.510 -0.027 0.000 2.203 23 c HN -0.268 7.934 8.230 -0.047 0.000 0.511 24 Y N 3.107 123.404 120.300 -0.004 0.000 2.788 24 Y HA -0.204 4.336 4.550 -0.016 0.000 0.341 24 Y C 0.356 176.239 175.900 -0.029 0.000 1.258 24 Y CA -2.309 55.784 58.100 -0.013 0.000 1.503 24 Y CB -0.390 38.069 38.460 -0.002 0.000 1.325 24 Y HN -0.318 7.631 8.280 -0.552 0.000 0.614 25 R N 2.692 123.282 120.500 0.150 0.000 2.870 25 R HA 0.092 4.461 4.340 0.048 0.000 0.254 25 R C -0.934 175.374 176.300 0.014 0.000 1.392 25 R CA -1.932 54.200 56.100 0.053 0.000 1.322 25 R CB -2.092 28.207 30.300 -0.003 0.000 1.205 25 R HN 0.341 8.692 8.270 0.135 0.000 0.597 26 K N 4.219 124.605 120.400 -0.023 0.000 2.234 26 K HA 0.166 4.597 4.320 -0.163 -0.208 0.277 26 K C 0.091 176.660 176.600 -0.052 0.000 1.038 26 K CA -1.015 55.178 56.287 -0.158 0.000 0.888 26 K CB 1.451 33.654 32.500 -0.495 0.000 1.091 26 K HN -0.615 7.642 8.250 0.081 0.041 0.467 27 M N 6.578 126.165 119.600 -0.022 0.000 1.936 27 M HA -0.240 4.289 4.480 -0.024 -0.063 0.126 27 M C 0.241 176.610 176.300 0.115 0.000 0.925 27 M CA 2.405 57.717 55.300 0.020 0.000 0.975 27 M CB 0.573 33.184 32.600 0.019 0.000 0.695 27 M HN 0.389 8.732 8.290 -0.048 -0.082 0.490 28 W N -3.593 117.629 121.300 -0.130 0.000 3.678 28 W HA -0.457 4.122 4.660 -0.135 0.000 0.320 28 W C -1.474 174.982 176.519 -0.105 0.000 0.077 28 W CA 0.175 57.441 57.345 -0.132 0.000 0.451 28 W CB -0.990 28.375 29.460 -0.158 0.000 0.940 28 W HN 0.138 8.437 8.180 0.198 0.000 0.437 29 c N -1.466 116.707 118.600 -0.712 0.000 4.722 29 c HA 0.069 4.383 4.570 -0.427 0.000 0.452 29 c C -0.947 172.715 174.090 -0.713 0.000 0.910 29 c CA -0.791 55.063 56.329 -0.791 0.000 2.392 29 c CB 0.980 42.869 42.510 -1.034 0.000 2.926 29 c HN 0.431 7.976 8.230 -1.142 0.000 0.368 30 D N -0.613 119.179 120.400 -1.013 0.000 4.635 30 D HA -0.435 4.081 4.640 -0.206 0.000 0.145 30 D C -0.099 175.951 176.300 -0.417 0.000 0.678 30 D CA 2.576 56.324 54.000 -0.420 0.000 1.200 30 D CB -1.246 39.462 40.800 -0.154 0.000 0.687 30 D HN -0.099 6.975 8.370 -2.160 0.000 0.557 31 A N 1.599 124.203 122.820 -0.360 0.000 1.909 31 A HA 0.064 4.085 4.320 -0.497 0.000 0.210 31 A C 0.059 177.227 177.584 -0.693 0.000 1.273 31 A CA 0.959 52.684 52.037 -0.521 0.000 0.654 31 A CB 1.074 19.784 19.000 -0.482 0.000 0.945 31 A HN 0.397 8.387 8.150 -0.266 0.000 0.471 32 F N -2.992 116.849 119.950 -0.182 0.000 2.546 32 F HA 0.295 4.726 4.527 -0.160 0.000 0.320 32 F C -0.641 175.051 175.800 -0.180 0.000 1.076 32 F CA -0.682 57.223 58.000 -0.159 0.000 0.928 32 F CB 2.093 41.031 39.000 -0.102 0.000 1.189 32 F HN -0.229 7.979 8.300 -0.153 0.000 0.465 33 c N 1.798 120.427 118.600 0.047 0.000 3.196 33 c HA 0.183 4.740 4.570 -0.021 0.000 0.177 33 c C -0.368 173.728 174.090 0.009 0.000 2.554 33 c CA -0.729 55.589 56.329 -0.018 0.000 1.132 33 c CB 0.438 42.892 42.510 -0.093 0.000 1.234 33 c HN 0.462 8.760 8.230 0.113 0.000 0.728 34 S N 1.083 116.786 115.700 0.005 0.000 3.559 34 S HA -0.239 4.230 4.470 -0.002 0.000 0.369 34 S C -1.557 173.035 174.600 -0.013 0.000 0.987 34 S CA 0.896 59.093 58.200 -0.004 0.000 1.187 34 S CB -0.434 62.761 63.200 -0.009 0.000 0.914 34 S HN 0.216 8.523 8.310 -0.005 0.000 0.480 35 S N -1.000 114.692 115.700 -0.013 0.000 2.627 35 S HA 0.096 4.560 4.470 -0.010 0.000 0.283 35 S C -1.137 173.461 174.600 -0.003 0.000 1.127 35 S CA -0.420 57.774 58.200 -0.011 0.000 0.863 35 S CB 1.545 64.734 63.200 -0.017 0.000 1.121 35 S HN -0.218 8.082 8.310 -0.017 0.000 0.479 36 R N 2.516 123.019 120.500 0.005 0.000 2.585 36 R HA 0.173 4.526 4.340 0.021 0.000 0.278 36 R C -1.130 175.186 176.300 0.026 0.000 1.663 36 R CA 0.438 56.548 56.100 0.018 0.000 1.592 36 R CB 0.064 30.375 30.300 0.019 0.000 1.200 36 R HN 0.211 8.483 8.270 0.003 0.000 0.611 37 G N 0.765 109.580 108.800 0.025 0.000 3.246 37 G HA2 -0.124 3.880 3.960 0.073 0.000 0.234 37 G HA3 -0.124 3.866 3.960 0.050 0.000 0.234 37 G C -1.292 173.614 174.900 0.009 0.000 3.750 37 G CA 0.556 45.681 45.100 0.041 0.000 0.588 37 G HN -0.252 8.045 8.290 0.010 0.000 0.345 38 K N 0.800 121.176 120.400 -0.041 0.000 1.734 38 K HA -0.078 4.227 4.320 -0.024 0.000 0.109 38 K C -2.446 174.039 176.600 -0.193 0.000 1.288 38 K CA 0.539 56.786 56.287 -0.067 0.000 0.297 38 K CB -1.034 31.441 32.500 -0.042 0.000 3.259 38 K HN 0.011 8.230 8.250 -0.051 0.000 0.662 39 V N -2.060 117.752 119.914 -0.169 0.000 2.638 39 V HA -0.143 3.881 4.120 -0.160 0.000 0.394 39 V C -2.235 173.814 176.094 -0.075 0.000 1.130 39 V CA -0.061 62.126 62.300 -0.189 0.000 1.601 39 V CB 0.981 32.581 31.823 -0.372 0.000 2.046 39 V HN -0.229 7.879 8.190 -0.137 0.000 0.424 40 V N -1.948 117.941 119.914 -0.042 0.000 3.673 40 V HA -0.280 4.142 4.120 0.008 -0.296 0.512 40 V C -1.596 174.511 176.094 0.022 0.000 0.682 40 V CA 1.214 63.514 62.300 -0.001 0.000 2.054 40 V CB -0.135 31.689 31.823 0.001 0.000 2.469 40 V HN 0.024 8.123 8.190 -0.052 0.060 0.511 41 E N 8.441 128.668 120.200 0.046 0.000 3.388 41 E HA 0.092 4.480 4.350 0.063 0.000 0.402 41 E C -1.603 175.069 176.600 0.122 0.000 0.387 41 E CA -0.281 56.164 56.400 0.074 0.000 2.276 41 E CB 2.007 31.746 29.700 0.065 0.000 2.207 41 E HN -0.028 8.362 8.360 0.049 0.000 0.469 42 L N -8.166 113.164 121.223 0.178 0.000 3.067 42 L HA 0.440 4.944 4.340 0.274 0.000 0.252 42 L C -1.437 175.529 176.870 0.160 0.000 0.984 42 L CA 0.187 55.143 54.840 0.195 0.000 1.032 42 L CB 2.582 44.725 42.059 0.142 0.000 1.505 42 L HN -0.265 8.073 8.230 0.181 0.000 0.408 43 G N -2.334 106.436 108.800 -0.050 0.000 2.772 43 G HA2 0.204 4.118 3.960 -0.076 0.000 0.284 43 G HA3 0.204 3.907 3.960 -0.427 0.000 0.284 43 G C -1.707 173.021 174.900 -0.286 0.000 1.217 43 G CA -0.191 44.769 45.100 -0.233 0.000 0.831 43 G HN 0.092 8.339 8.290 -0.070 0.000 0.523 44 c N 0.012 118.424 118.600 -0.313 0.000 2.679 44 c HA 0.334 4.816 4.570 -0.229 -0.049 0.354 44 c C -0.614 173.341 174.090 -0.224 0.000 1.067 44 c CA 0.156 56.350 56.329 -0.225 0.000 1.317 44 c CB -0.626 41.817 42.510 -0.111 0.000 1.843 44 c HN 0.044 8.085 8.230 -0.313 0.000 0.459 45 A N 4.152 126.829 122.820 -0.237 0.000 1.696 45 A HA 0.308 4.562 4.320 -0.110 0.000 0.184 45 A C -1.094 176.451 177.584 -0.065 0.000 1.658 45 A CA 0.844 52.776 52.037 -0.176 0.000 1.194 45 A CB 0.928 19.723 19.000 -0.342 0.000 1.036 45 A HN 0.712 8.591 8.150 -0.250 0.121 0.579 46 A N -0.750 122.041 122.820 -0.049 0.000 2.847 46 A HA -0.375 3.947 4.320 0.003 0.000 0.263 46 A C -0.465 177.136 177.584 0.027 0.000 1.391 46 A CA 1.223 53.258 52.037 -0.003 0.000 0.866 46 A CB -1.236 17.758 19.000 -0.012 0.000 1.057 46 A HN 0.188 8.283 8.150 -0.092 0.000 0.673 47 T N -2.998 111.592 114.554 0.061 0.000 3.336 47 T HA 0.067 4.443 4.350 0.044 0.000 0.273 47 T C -0.780 173.968 174.700 0.081 0.000 0.932 47 T CA -0.161 61.977 62.100 0.063 0.000 0.995 47 T CB 1.231 70.131 68.868 0.052 0.000 1.213 47 T HN -0.060 8.182 8.240 0.081 0.047 0.502 48 c N 0.389 119.071 118.600 0.137 0.000 2.592 48 c HA -0.024 4.619 4.570 0.121 0.000 0.271 48 c C -1.174 172.943 174.090 0.046 0.000 0.964 48 c CA -1.452 54.931 56.329 0.090 0.000 2.771 48 c CB -3.204 39.331 42.510 0.042 0.000 1.632 48 c HN 0.104 8.460 8.230 0.211 0.000 0.394 49 P HA 0.113 4.548 4.420 0.025 0.000 0.236 49 P C -0.106 177.192 177.300 -0.003 0.000 1.174 49 P CA 0.528 63.645 63.100 0.028 0.000 0.840 49 P CB 1.485 33.218 31.700 0.054 0.000 0.947 50 S N -0.257 115.425 115.700 -0.031 0.000 3.464 50 S HA 0.102 4.556 4.470 -0.027 0.000 0.176 50 S C -0.796 173.763 174.600 -0.068 0.000 0.824 50 S CA -0.332 57.841 58.200 -0.046 0.000 1.290 50 S CB 0.750 63.920 63.200 -0.051 0.000 0.644 50 S HN -0.227 8.056 8.310 -0.045 0.000 0.659 51 K N 0.920 121.253 120.400 -0.112 0.000 6.098 51 K HA -0.296 3.914 4.320 -0.183 0.000 0.538 51 K C -1.667 174.879 176.600 -0.090 0.000 1.338 51 K CA 0.885 57.095 56.287 -0.129 0.000 1.473 51 K CB -1.084 31.341 32.500 -0.126 0.000 1.815 51 K HN 0.186 8.355 8.250 -0.134 0.000 0.359 52 K N 3.743 124.092 120.400 -0.086 0.000 2.873 52 K HA 0.313 4.594 4.320 -0.064 0.000 0.241 52 K C -0.998 175.559 176.600 -0.072 0.000 1.985 52 K CA -0.218 56.028 56.287 -0.069 0.000 1.171 52 K CB -0.908 31.555 32.500 -0.062 0.000 2.288 52 K HN -0.247 8.106 8.250 -0.102 -0.163 0.422 53 P HA 0.121 4.474 4.420 -0.111 0.000 0.214 53 P C 0.232 177.496 177.300 -0.060 0.000 1.163 53 P CA 1.612 64.632 63.100 -0.134 0.000 0.881 53 P CB -0.163 31.352 31.700 -0.308 0.000 0.775 54 Y N -1.847 118.311 120.300 -0.237 0.000 2.130 54 Y HA 0.039 4.512 4.550 -0.128 0.000 0.287 54 Y C 0.838 176.645 175.900 -0.155 0.000 1.124 54 Y CA 0.083 58.054 58.100 -0.216 0.000 1.118 54 Y CB 0.059 38.334 38.460 -0.308 0.000 0.994 54 Y HN 0.023 8.494 8.280 0.319 0.000 0.497 55 E N -4.304 115.873 120.200 -0.038 0.000 2.231 55 E HA -0.018 4.276 4.350 -0.094 0.000 0.268 55 E C -2.394 174.131 176.600 -0.125 0.000 1.603 55 E CA -0.241 56.056 56.400 -0.172 0.000 1.099 55 E CB 0.212 29.562 29.700 -0.583 0.000 1.513 55 E HN -0.202 8.165 8.360 0.011 0.000 0.477 56 E N -0.797 119.317 120.200 -0.144 0.000 2.222 56 E HA 0.316 4.631 4.350 -0.058 0.000 0.267 56 E C -1.144 175.419 176.600 -0.061 0.000 0.963 56 E CA -0.975 55.363 56.400 -0.104 0.000 0.837 56 E CB 2.000 31.603 29.700 -0.161 0.000 1.183 56 E HN -0.025 8.225 8.360 -0.185 0.000 0.403 57 V N -1.512 118.377 119.914 -0.042 0.000 3.336 57 V HA -0.007 4.101 4.120 -0.019 0.000 0.304 57 V C -1.290 174.774 176.094 -0.050 0.000 1.073 57 V CA -0.805 61.479 62.300 -0.027 0.000 1.074 57 V CB 1.186 33.011 31.823 0.002 0.000 1.161 57 V HN 0.120 8.374 8.190 -0.042 -0.089 0.460 58 T N -1.577 112.965 114.554 -0.020 0.000 2.858 58 T HA 0.253 4.582 4.350 -0.035 0.000 0.285 58 T C -1.030 173.690 174.700 0.032 0.000 1.052 58 T CA -2.613 59.481 62.100 -0.011 0.000 1.009 58 T CB 2.676 71.542 68.868 -0.004 0.000 1.241 58 T HN -0.260 7.978 8.240 -0.004 0.000 0.542 59 c N -0.069 118.559 118.600 0.047 0.000 1.608 59 c HA -0.222 4.471 4.570 0.085 -0.072 0.446 59 c C 0.945 175.058 174.090 0.039 0.000 1.493 59 c CA -1.546 54.817 56.329 0.056 0.000 1.582 59 c CB -1.358 41.176 42.510 0.039 0.000 2.929 59 c HN 0.240 8.485 8.230 0.026 0.000 0.594 60 c N 6.326 124.952 118.600 0.043 0.000 2.629 60 c HA -0.125 4.458 4.570 0.023 0.000 0.410 60 c C 1.618 175.720 174.090 0.021 0.000 1.339 60 c CA 0.634 56.979 56.329 0.027 0.000 1.810 60 c CB -0.307 42.217 42.510 0.024 0.000 2.549 60 c HN 0.135 8.516 8.230 0.057 -0.117 0.589 61 S N 3.170 118.879 115.700 0.016 0.000 2.555 61 S HA -0.128 4.350 4.470 0.013 0.000 0.230 61 S C -0.806 173.801 174.600 0.012 0.000 0.978 61 S CA 1.879 60.087 58.200 0.013 0.000 0.934 61 S CB 0.310 63.516 63.200 0.011 0.000 0.766 61 S HN 0.594 8.913 8.310 0.016 0.000 0.533 62 T N -0.926 113.635 114.554 0.012 0.000 2.786 62 T HA 0.033 4.389 4.350 0.011 0.000 0.316 62 T C -2.142 172.565 174.700 0.012 0.000 1.503 62 T CA -0.798 61.309 62.100 0.012 0.000 1.019 62 T CB 2.009 70.884 68.868 0.011 0.000 1.415 62 T HN -0.749 7.417 8.240 0.014 0.082 0.496 63 D N 4.174 124.581 120.400 0.013 0.000 2.660 63 D HA -0.225 4.425 4.640 0.017 0.000 0.253 63 D C 0.715 177.024 176.300 0.015 0.000 1.256 63 D CA 2.097 56.107 54.000 0.016 0.000 0.914 63 D CB -0.164 40.646 40.800 0.017 0.000 1.137 63 D HN 0.218 8.596 8.370 0.013 0.000 0.542 64 K N -0.261 120.146 120.400 0.012 0.000 9.671 64 K HA -0.541 3.931 4.320 -0.022 -0.165 0.509 64 K C 0.445 177.039 176.600 -0.010 0.000 0.371 64 K CA 2.974 59.258 56.287 -0.005 0.000 1.956 64 K CB -0.779 31.722 32.500 0.003 0.000 0.711 64 K HN 0.437 8.695 8.250 0.013 0.000 1.081 65 c N -3.570 115.032 118.600 0.003 0.000 5.885 65 c HA -0.380 4.196 4.570 0.010 0.000 0.328 65 c C -0.897 173.198 174.090 0.008 0.000 2.433 65 c CA 1.780 58.113 56.329 0.007 0.000 2.197 65 c CB -1.235 41.282 42.510 0.011 0.000 3.236 65 c HN 0.172 8.330 8.230 0.008 0.076 0.260 66 N N 1.682 120.383 118.700 0.002 0.000 4.837 66 N HA -0.165 4.564 4.740 -0.019 0.000 0.363 66 N C -2.368 173.161 175.510 0.032 0.000 1.928 66 N CA 0.179 53.229 53.050 0.001 0.000 2.720 66 N CB -1.872 36.611 38.487 -0.008 0.000 0.454 66 N HN -0.089 8.289 8.380 -0.003 0.000 0.673 67 P HA 0.115 4.583 4.420 0.080 0.000 0.200 67 P C -0.751 176.672 177.300 0.205 0.000 1.204 67 P CA 0.983 64.146 63.100 0.105 0.000 0.886 67 P CB 0.316 32.050 31.700 0.058 0.000 0.718 68 H N -3.134 115.944 119.070 0.012 0.000 2.931 68 H HA -0.092 4.474 4.556 0.016 0.000 0.290 68 H C -1.331 174.007 175.328 0.016 0.000 1.264 68 H CA 0.782 56.839 56.048 0.016 0.000 1.140 68 H CB -3.105 26.669 29.762 0.020 0.000 1.343 68 H HN 0.349 8.713 8.280 0.141 0.000 0.403 69 P HA -0.114 4.344 4.420 0.063 0.000 0.211 69 P C -0.534 176.772 177.300 0.009 0.000 1.191 69 P CA 0.252 63.383 63.100 0.052 0.000 0.909 69 P CB 0.384 32.107 31.700 0.038 0.000 0.770 70 K N -1.045 119.342 120.400 -0.022 0.000 6.958 70 K HA -0.120 4.165 4.320 -0.058 0.000 0.740 70 K C 0.176 176.724 176.600 -0.087 0.000 2.386 70 K CA 0.547 56.784 56.287 -0.083 0.000 1.731 70 K CB 0.056 32.440 32.500 -0.192 0.000 1.907 70 K HN -0.027 8.222 8.250 -0.002 0.000 0.304 71 Q N 3.784 123.546 119.800 -0.064 0.000 1.981 71 Q HA 0.134 4.447 4.340 -0.044 0.000 0.157 71 Q C -0.621 175.353 176.000 -0.043 0.000 0.503 71 Q CA 0.224 56.001 55.803 -0.044 0.000 0.695 71 Q CB 1.278 30.002 28.738 -0.023 0.000 1.038 71 Q HN 0.075 8.312 8.270 -0.054 0.000 0.388 72 R N -0.148 120.334 120.500 -0.031 0.000 2.716 72 R HA 0.393 4.716 4.340 -0.028 0.000 0.271 72 R C -2.686 173.603 176.300 -0.018 0.000 1.028 72 R CA -1.678 54.407 56.100 -0.024 0.000 0.883 72 R CB 0.560 30.850 30.300 -0.016 0.000 1.250 72 R HN 0.208 8.463 8.270 -0.026 0.000 0.465 73 P HA 0.019 4.433 4.420 -0.010 0.000 0.270 73 P C -0.886 176.410 177.300 -0.008 0.000 1.242 73 P CA 0.067 63.161 63.100 -0.010 0.000 0.768 73 P CB -0.035 31.660 31.700 -0.008 0.000 0.820 74 G N 0.000 108.796 108.800 -0.006 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.957 3.960 -0.005 0.000 0.000 74 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 74 G HN 0.000 8.286 8.290 -0.007 0.000 0.000