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 2d8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHER VGNLNQPIEV TALYSFEGQQ PGDLNFQAGD RITVISKTDS DATA SEQUENCE HFDWWEGKLR GQTGIFPANY VTMNSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 2.815 118.520 115.700 0.008 0.000 2.558 2 S HA 0.010 4.484 4.470 0.007 0.000 0.293 2 S C -0.383 174.222 174.600 0.009 0.000 1.292 2 S CA 0.044 58.249 58.200 0.008 0.000 1.063 2 S CB 0.643 63.847 63.200 0.007 0.000 0.831 2 S HN 0.015 8.330 8.310 0.007 0.000 0.499 3 S N 3.733 119.439 115.700 0.009 0.000 2.607 3 S HA 0.275 4.752 4.470 0.011 0.000 0.303 3 S C -0.003 174.602 174.600 0.009 0.000 1.086 3 S CA -0.548 57.658 58.200 0.010 0.000 0.995 3 S CB 1.563 64.770 63.200 0.012 0.000 1.084 3 S HN 0.048 8.363 8.310 0.009 0.000 0.507 4 G N 1.280 110.085 108.800 0.009 0.000 2.728 4 G HA2 0.042 4.006 3.960 0.007 0.000 0.223 4 G HA3 0.042 4.006 3.960 0.007 0.000 0.223 4 G C 0.103 175.008 174.900 0.008 0.000 1.379 4 G CA 0.179 45.283 45.100 0.008 0.000 0.870 4 G HN 0.184 8.480 8.290 0.010 0.000 0.591 5 S N 0.863 116.568 115.700 0.008 0.000 2.718 5 S HA 0.294 4.768 4.470 0.008 0.000 0.294 5 S C -1.377 173.229 174.600 0.010 0.000 1.157 5 S CA 0.052 58.257 58.200 0.008 0.000 1.121 5 S CB -0.723 62.480 63.200 0.005 0.000 1.015 5 S HN 0.013 8.328 8.310 0.008 0.000 0.479 6 S N 2.454 118.162 115.700 0.013 0.000 2.579 6 S HA 0.456 4.934 4.470 0.015 0.000 0.272 6 S C -1.188 173.427 174.600 0.025 0.000 1.141 6 S CA 0.042 58.254 58.200 0.019 0.000 0.843 6 S CB 1.567 64.781 63.200 0.023 0.000 1.122 6 S HN 0.081 8.399 8.310 0.014 0.000 0.468 7 G N 0.982 109.803 108.800 0.035 0.000 2.349 7 G HA2 0.119 4.119 3.960 0.066 0.000 0.294 7 G HA3 0.119 4.103 3.960 0.039 0.000 0.294 7 G C -2.520 172.430 174.900 0.084 0.000 1.380 7 G CA -0.258 44.875 45.100 0.055 0.000 0.811 7 G HN 0.472 8.780 8.290 0.031 0.000 0.519 8 H N 0.238 119.307 119.070 -0.002 0.000 2.587 8 H HA 0.206 4.760 4.556 -0.003 0.000 0.245 8 H C -1.012 174.312 175.328 -0.006 0.000 1.238 8 H CA -0.014 56.032 56.048 -0.004 0.000 0.963 8 H CB 0.790 30.549 29.762 -0.004 0.000 1.904 8 H HN 0.058 8.423 8.280 0.142 0.000 0.584 9 E N 1.945 122.144 120.200 -0.002 0.000 1.924 9 E HA 0.210 4.579 4.350 0.033 0.000 0.261 9 E C -0.557 176.009 176.600 -0.057 0.000 1.088 9 E CA -0.324 56.073 56.400 -0.005 0.000 0.909 9 E CB -0.228 29.474 29.700 0.004 0.000 1.112 9 E HN 0.185 8.541 8.360 -0.006 0.000 0.425 10 R N 3.534 123.989 120.500 -0.075 0.000 2.710 10 R HA 0.145 4.448 4.340 -0.062 0.000 0.270 10 R C -1.627 174.643 176.300 -0.050 0.000 1.021 10 R CA -1.016 55.032 56.100 -0.087 0.000 0.889 10 R CB 1.788 31.992 30.300 -0.159 0.000 1.243 10 R HN -0.238 8.007 8.270 -0.042 0.000 0.464 11 V N 1.783 121.672 119.914 -0.041 0.000 2.585 11 V HA -0.018 4.094 4.120 -0.014 0.000 0.296 11 V C 0.221 176.301 176.094 -0.024 0.000 1.035 11 V CA 0.833 63.118 62.300 -0.025 0.000 1.084 11 V CB 0.094 31.903 31.823 -0.023 0.000 0.953 11 V HN 0.232 8.394 8.190 -0.045 0.000 0.483 12 G N 5.534 114.329 108.800 -0.009 0.000 3.239 12 G HA2 -0.211 3.741 3.960 -0.014 0.000 0.666 12 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.666 12 G C -1.620 173.293 174.900 0.021 0.000 1.313 12 G CA -0.994 44.103 45.100 -0.006 0.000 1.001 12 G HN -0.089 8.199 8.290 -0.003 0.000 0.573 13 N N 4.751 123.456 118.700 0.009 0.000 2.422 13 N HA 0.151 4.912 4.740 0.034 0.000 0.266 13 N C -0.837 174.674 175.510 0.003 0.000 1.007 13 N CA -0.325 52.733 53.050 0.014 0.000 0.941 13 N CB 0.795 39.283 38.487 0.002 0.000 1.115 13 N HN 0.004 8.381 8.380 -0.004 0.000 0.492 14 L N 5.790 127.018 121.223 0.009 0.000 2.433 14 L HA 0.283 4.611 4.340 -0.021 0.000 0.256 14 L C -0.412 176.440 176.870 -0.029 0.000 1.063 14 L CA -0.211 54.622 54.840 -0.011 0.000 0.922 14 L CB -0.881 41.180 42.059 0.004 0.000 1.238 14 L HN 0.403 8.647 8.230 0.024 0.000 0.466 15 N N 3.353 122.036 118.700 -0.028 0.000 2.331 15 N HA -0.123 4.595 4.740 -0.037 0.000 0.180 15 N C -0.830 174.660 175.510 -0.032 0.000 1.019 15 N CA 1.083 54.114 53.050 -0.031 0.000 0.881 15 N CB 0.685 39.157 38.487 -0.024 0.000 0.972 15 N HN 0.514 8.880 8.380 -0.025 0.000 0.435 16 Q N -3.110 116.672 119.800 -0.030 0.000 2.386 16 Q HA 0.316 4.639 4.340 -0.028 0.000 0.274 16 Q C -3.200 172.783 176.000 -0.028 0.000 1.011 16 Q CA -2.068 53.718 55.803 -0.027 0.000 0.867 16 Q CB 1.237 29.962 28.738 -0.022 0.000 1.409 16 Q HN -0.531 7.696 8.270 -0.031 0.025 0.395 17 P HA 0.126 4.581 4.420 -0.032 -0.054 0.282 17 P C -1.409 175.877 177.300 -0.024 0.000 1.286 17 P CA -0.621 62.466 63.100 -0.023 0.000 0.777 17 P CB 1.094 32.789 31.700 -0.007 0.000 1.184 18 I N -1.819 118.737 120.570 -0.022 0.000 2.693 18 I HA 0.270 4.430 4.170 -0.016 0.000 0.303 18 I C -0.915 175.208 176.117 0.010 0.000 1.025 18 I CA -1.229 60.062 61.300 -0.016 0.000 1.086 18 I CB 3.104 41.080 38.000 -0.040 0.000 1.268 18 I HN 0.097 8.295 8.210 -0.021 0.000 0.440 19 E N 4.228 124.435 120.200 0.012 0.000 2.133 19 E HA 0.391 4.750 4.350 0.016 0.000 0.274 19 E C -1.013 175.604 176.600 0.027 0.000 0.930 19 E CA -0.893 55.517 56.400 0.015 0.000 0.770 19 E CB 1.401 31.104 29.700 0.004 0.000 1.104 19 E HN 0.317 8.681 8.360 0.007 0.000 0.403 20 V N 0.992 120.924 119.914 0.030 0.000 2.823 20 V HA 0.902 5.159 4.120 0.042 -0.112 0.312 20 V C -1.367 174.710 176.094 -0.028 0.000 1.072 20 V CA -3.198 59.123 62.300 0.036 0.000 0.937 20 V CB 2.654 34.549 31.823 0.120 0.000 1.013 20 V HN 0.058 8.258 8.190 0.018 0.000 0.430 21 T N 5.715 120.250 114.554 -0.032 0.000 2.743 21 T HA 0.216 4.525 4.350 -0.069 0.000 0.292 21 T C -0.459 174.189 174.700 -0.086 0.000 0.972 21 T CA -1.102 60.962 62.100 -0.060 0.000 0.967 21 T CB 0.024 68.864 68.868 -0.047 0.000 0.926 21 T HN -0.134 8.101 8.240 -0.009 0.000 0.459 22 A N 8.657 131.411 122.820 -0.110 0.000 2.526 22 A HA -0.057 4.330 4.320 -0.118 -0.137 0.267 22 A C 0.306 177.858 177.584 -0.054 0.000 1.095 22 A CA 0.219 52.221 52.037 -0.059 0.000 0.775 22 A CB -0.465 18.607 19.000 0.120 0.000 1.036 22 A HN 0.164 8.243 8.150 -0.118 0.000 0.510 23 L N 4.617 125.742 121.223 -0.163 0.000 2.156 23 L HA -0.227 3.859 4.340 -0.424 0.000 0.208 23 L C 0.103 176.482 176.870 -0.817 0.000 1.095 23 L CA 2.310 56.825 54.840 -0.541 0.000 0.770 23 L CB 0.254 41.876 42.059 -0.728 0.000 0.914 23 L HN 0.570 8.637 8.230 -0.093 0.108 0.439 24 Y N -5.229 115.111 120.300 0.067 0.000 2.588 24 Y HA 0.162 4.722 4.550 0.016 0.000 0.343 24 Y C -1.226 174.789 175.900 0.192 0.000 1.065 24 Y CA -2.222 55.902 58.100 0.039 0.000 1.038 24 Y CB 2.961 41.316 38.460 -0.175 0.000 1.297 24 Y HN -0.693 7.624 8.280 0.099 0.022 0.467 25 S N 1.504 117.346 115.700 0.237 0.000 2.585 25 S HA -0.119 4.369 4.470 -0.036 -0.040 0.273 25 S C -1.718 172.889 174.600 0.011 0.000 1.339 25 S CA 0.571 58.795 58.200 0.041 0.000 1.028 25 S CB 0.467 63.668 63.200 0.002 0.000 0.906 25 S HN 0.237 8.681 8.310 0.223 0.000 0.528 26 F N 3.367 122.929 119.950 -0.648 0.000 2.619 26 F HA 0.190 4.571 4.527 -0.244 0.000 0.308 26 F C -2.421 173.088 175.800 -0.485 0.000 1.097 26 F CA -0.736 56.898 58.000 -0.610 0.000 0.953 26 F CB 4.135 42.537 39.000 -0.996 0.000 1.287 26 F HN 0.034 7.944 8.300 -0.649 0.000 0.446 27 E N 3.921 123.319 120.200 -1.336 0.000 2.267 27 E HA 0.223 4.214 4.350 -0.598 0.000 0.248 27 E C -1.064 174.886 176.600 -1.085 0.000 0.899 27 E CA -1.044 54.819 56.400 -0.894 0.000 0.764 27 E CB 1.365 30.786 29.700 -0.465 0.000 1.227 27 E HN 0.338 7.724 8.360 -1.624 0.000 0.421 28 G N 3.331 111.742 108.800 -0.648 0.000 2.272 28 G HA2 -0.188 3.772 3.960 0.000 0.000 0.274 28 G HA3 -0.188 3.864 3.960 0.154 0.000 0.274 28 G C -0.101 174.743 174.900 -0.092 0.000 1.136 28 G CA 0.672 45.695 45.100 -0.129 0.000 1.098 28 G HN -0.043 8.014 8.290 -0.389 0.000 0.425 29 Q N 3.418 123.185 119.800 -0.055 0.000 2.170 29 Q HA -0.209 4.087 4.340 -0.072 0.000 0.203 29 Q C 0.948 176.952 176.000 0.007 0.000 0.976 29 Q CA 1.516 57.300 55.803 -0.033 0.000 0.858 29 Q CB 0.148 28.883 28.738 -0.006 0.000 0.907 29 Q HN 0.406 8.671 8.270 -0.008 0.000 0.433 30 Q N -1.705 118.125 119.800 0.050 0.000 2.215 30 Q HA 0.363 4.718 4.340 0.025 0.000 0.256 30 Q C -0.896 175.142 176.000 0.064 0.000 0.972 30 Q CA -2.894 52.937 55.803 0.047 0.000 0.889 30 Q CB 0.997 29.761 28.738 0.044 0.000 1.281 30 Q HN -0.664 7.887 8.270 0.094 -0.224 0.456 31 P HA -0.036 4.416 4.420 0.053 0.000 0.226 31 P C 0.039 177.386 177.300 0.077 0.000 1.153 31 P CA 0.846 63.979 63.100 0.055 0.000 0.777 31 P CB 0.271 31.994 31.700 0.037 0.000 0.794 32 G N -1.859 106.991 108.800 0.083 0.000 2.777 32 G HA2 -0.081 3.934 3.960 0.091 0.000 0.211 32 G HA3 -0.081 3.928 3.960 0.080 0.000 0.211 32 G C -1.017 173.977 174.900 0.157 0.000 1.149 32 G CA -0.495 44.664 45.100 0.099 0.000 0.785 32 G HN -0.105 8.182 8.290 0.071 0.046 0.536 33 D N -0.640 119.880 120.400 0.201 0.000 2.414 33 D HA 0.007 4.940 4.640 0.362 -0.076 0.259 33 D C -0.800 175.698 176.300 0.330 0.000 1.269 33 D CA 0.337 54.537 54.000 0.334 0.000 1.028 33 D CB 0.930 41.998 40.800 0.446 0.000 1.093 33 D HN -0.779 7.529 8.370 0.165 0.160 0.545 34 L N -1.478 120.023 121.223 0.463 0.000 2.341 34 L HA 0.286 4.797 4.340 0.284 0.000 0.267 34 L C -2.068 175.070 176.870 0.446 0.000 1.009 34 L CA -1.298 53.783 54.840 0.402 0.000 0.819 34 L CB 4.084 46.386 42.059 0.404 0.000 1.323 34 L HN -0.399 8.205 8.230 0.624 0.000 0.425 35 N N 2.502 121.377 118.700 0.291 0.000 2.443 35 N HA 0.344 5.138 4.740 0.091 0.000 0.269 35 N C -1.276 174.361 175.510 0.210 0.000 0.985 35 N CA -0.074 53.072 53.050 0.159 0.000 0.921 35 N CB 1.642 40.155 38.487 0.045 0.000 1.195 35 N HN 0.340 8.862 8.380 0.237 0.000 0.492 36 F N 0.605 120.594 119.950 0.064 0.000 2.726 36 F HA 0.481 5.003 4.527 -0.008 0.000 0.324 36 F C -2.402 173.421 175.800 0.038 0.000 1.140 36 F CA -2.159 55.846 58.000 0.008 0.000 0.964 36 F CB 2.103 41.051 39.000 -0.087 0.000 1.399 36 F HN -0.414 7.672 8.300 -0.357 0.000 0.491 37 Q N -2.947 116.969 119.800 0.194 0.000 2.421 37 Q HA 0.205 4.537 4.340 -0.014 0.000 0.280 37 Q C -1.299 174.807 176.000 0.176 0.000 1.085 37 Q CA -1.970 53.887 55.803 0.090 0.000 0.807 37 Q CB 4.450 33.212 28.738 0.039 0.000 1.405 37 Q HN 0.260 8.713 8.270 0.305 0.000 0.419 38 A N 2.268 125.162 122.820 0.123 0.000 2.532 38 A HA -0.510 4.048 4.320 0.098 -0.179 0.269 38 A C 0.319 177.925 177.584 0.037 0.000 1.079 38 A CA 1.847 53.931 52.037 0.077 0.000 0.800 38 A CB -1.434 17.587 19.000 0.035 0.000 1.000 38 A HN 0.216 8.457 8.150 0.091 -0.036 0.522 39 G N 5.524 114.340 108.800 0.027 0.000 2.541 39 G HA2 -0.281 3.665 3.960 -0.022 0.000 0.201 39 G HA3 -0.281 3.681 3.960 0.004 0.000 0.201 39 G C -0.233 174.672 174.900 0.008 0.000 1.026 39 G CA -0.392 44.709 45.100 0.002 0.000 0.687 39 G HN 0.558 8.765 8.290 0.038 0.106 0.492 40 D N 3.283 123.709 120.400 0.042 0.000 2.487 40 D HA -0.047 4.604 4.640 0.017 0.000 0.243 40 D C -0.423 175.856 176.300 -0.034 0.000 1.154 40 D CA 1.078 55.095 54.000 0.028 0.000 0.876 40 D CB 0.441 41.292 40.800 0.086 0.000 1.161 40 D HN 0.129 8.378 8.370 0.081 0.169 0.478 41 R N 2.184 122.660 120.500 -0.040 0.000 2.298 41 R HA 0.317 4.809 4.340 -0.081 -0.200 0.310 41 R C -0.066 176.178 176.300 -0.093 0.000 1.068 41 R CA -0.202 55.860 56.100 -0.064 0.000 0.957 41 R CB 0.339 30.620 30.300 -0.032 0.000 1.003 41 R HN 0.072 8.331 8.270 -0.020 0.000 0.454 42 I N 5.042 125.524 120.570 -0.146 0.000 2.378 42 I HA 0.229 4.445 4.170 -0.126 -0.121 0.291 42 I C -0.581 175.521 176.117 -0.025 0.000 0.992 42 I CA -0.896 60.308 61.300 -0.159 0.000 1.154 42 I CB 2.100 39.832 38.000 -0.447 0.000 1.315 42 I HN 0.555 8.676 8.210 -0.148 0.000 0.448 43 T N 9.802 124.363 114.554 0.012 0.000 2.776 43 T HA 0.135 4.660 4.350 0.029 -0.157 0.292 43 T C 0.292 175.042 174.700 0.083 0.000 0.921 43 T CA 1.023 63.146 62.100 0.039 0.000 1.038 43 T CB -0.011 68.874 68.868 0.028 0.000 0.910 43 T HN 0.747 8.887 8.240 0.001 0.100 0.536 44 V N 9.637 129.605 119.914 0.091 0.000 2.409 44 V HA -0.339 3.882 4.120 0.168 0.000 0.270 44 V C 0.045 176.152 176.094 0.021 0.000 1.019 44 V CA 1.392 63.744 62.300 0.087 0.000 1.066 44 V CB -1.091 30.750 31.823 0.030 0.000 1.021 44 V HN 0.806 8.948 8.190 0.073 0.091 0.476 45 I N 5.783 126.377 120.570 0.039 0.000 2.731 45 I HA 0.197 4.372 4.170 0.008 0.000 0.260 45 I C 0.254 176.369 176.117 -0.003 0.000 1.138 45 I CA 0.679 61.992 61.300 0.021 0.000 1.461 45 I CB 0.745 38.774 38.000 0.048 0.000 1.128 45 I HN 0.064 8.323 8.210 0.082 0.000 0.438 46 S N 1.593 117.283 115.700 -0.016 0.000 2.775 46 S HA 0.292 4.719 4.470 -0.072 0.000 0.277 46 S C -2.148 172.374 174.600 -0.130 0.000 1.156 46 S CA -0.687 57.481 58.200 -0.053 0.000 1.081 46 S CB 0.877 64.077 63.200 0.000 0.000 1.054 46 S HN -0.096 8.220 8.310 0.011 0.000 0.482 47 K N 4.514 124.730 120.400 -0.307 0.000 2.409 47 K HA 0.384 4.423 4.320 -0.468 0.000 0.252 47 K C -1.505 174.757 176.600 -0.563 0.000 1.036 47 K CA -1.665 54.212 56.287 -0.683 0.000 0.871 47 K CB 3.047 34.709 32.500 -1.398 0.000 1.374 47 K HN -0.135 7.947 8.250 -0.280 0.000 0.459 48 T N -3.937 110.257 114.554 -0.599 0.000 2.919 48 T HA 0.196 4.439 4.350 -0.180 0.000 0.282 48 T C 0.345 174.934 174.700 -0.186 0.000 1.020 48 T CA -1.929 60.058 62.100 -0.188 0.000 0.994 48 T CB 2.029 70.947 68.868 0.084 0.000 1.180 48 T HN -0.033 7.583 8.240 -1.040 0.000 0.566 49 D N 0.108 120.465 120.400 -0.071 0.000 2.870 49 D HA 0.157 4.712 4.640 -0.142 0.000 0.241 49 D C -1.235 175.060 176.300 -0.007 0.000 1.234 49 D CA 0.561 54.518 54.000 -0.071 0.000 0.844 49 D CB -1.397 39.369 40.800 -0.056 0.000 1.051 49 D HN 0.260 8.606 8.370 -0.040 0.000 0.469 50 S N -1.581 114.189 115.700 0.116 0.000 2.572 50 S HA 0.257 4.742 4.470 0.026 0.000 0.274 50 S C -0.776 173.948 174.600 0.207 0.000 1.150 50 S CA -1.070 57.209 58.200 0.131 0.000 0.944 50 S CB 2.804 66.113 63.200 0.180 0.000 1.071 50 S HN -0.698 7.658 8.310 0.251 0.105 0.479 51 H N 4.235 123.460 119.070 0.257 0.000 2.482 51 H HA -0.128 4.407 4.556 -0.035 0.000 0.286 51 H C 1.204 176.494 175.328 -0.064 0.000 1.017 51 H CA 2.497 58.586 56.048 0.069 0.000 1.322 51 H CB 0.382 30.206 29.762 0.103 0.000 1.426 51 H HN 0.591 8.936 8.280 0.109 0.000 0.546 52 F N 0.914 120.899 119.950 0.059 0.000 2.913 52 F HA 0.004 4.526 4.527 -0.007 0.000 0.306 52 F C -1.199 174.610 175.800 0.015 0.000 1.205 52 F CA -0.225 57.789 58.000 0.023 0.000 1.359 52 F CB -0.791 38.246 39.000 0.062 0.000 1.260 52 F HN -0.276 8.222 8.300 0.370 0.024 0.545 53 D N -0.166 120.186 120.400 -0.079 0.000 2.596 53 D HA 0.215 4.952 4.640 0.162 0.000 0.262 53 D C -2.368 173.781 176.300 -0.252 0.000 1.210 53 D CA -0.647 53.359 54.000 0.010 0.000 0.873 53 D CB 3.132 44.026 40.800 0.157 0.000 1.408 53 D HN -0.671 7.436 8.370 -0.271 0.100 0.441 54 W N -1.158 119.952 121.300 -0.316 0.000 2.351 54 W HA 0.140 4.578 4.660 -0.617 -0.148 0.311 54 W C -0.024 176.351 176.519 -0.241 0.000 1.168 54 W CA 0.002 57.106 57.345 -0.402 0.000 1.200 54 W CB 1.126 30.438 29.460 -0.248 0.000 1.221 54 W HN 0.165 8.554 8.180 0.349 0.000 0.519 55 W N 2.766 123.802 121.300 -0.439 0.000 2.703 55 W HA 0.284 4.806 4.660 -0.229 0.000 0.359 55 W C -1.723 174.518 176.519 -0.463 0.000 1.168 55 W CA -2.925 54.146 57.345 -0.456 0.000 1.177 55 W CB 2.531 31.655 29.460 -0.559 0.000 1.434 55 W HN 0.905 8.498 8.180 -0.826 0.092 0.618 56 E N 0.442 120.656 120.200 0.023 0.000 2.182 56 E HA 0.733 5.358 4.350 0.133 -0.196 0.258 56 E C -1.003 175.705 176.600 0.180 0.000 0.879 56 E CA -1.570 54.889 56.400 0.098 0.000 0.754 56 E CB 2.923 32.681 29.700 0.097 0.000 1.162 56 E HN 0.536 8.932 8.360 0.060 0.000 0.419 57 G N 4.220 113.249 108.800 0.382 0.000 3.013 57 G HA2 0.730 5.021 3.960 0.222 0.000 0.278 57 G HA3 0.730 4.994 3.960 0.506 0.000 0.278 57 G C -2.813 172.217 174.900 0.217 0.000 1.353 57 G CA -1.335 43.974 45.100 0.347 0.000 1.043 57 G HN 0.004 8.599 8.290 0.509 0.000 0.523 58 K N -1.658 118.817 120.400 0.126 0.000 2.443 58 K HA 0.772 5.314 4.320 0.100 -0.162 0.252 58 K C -1.776 174.847 176.600 0.038 0.000 0.933 58 K CA -1.082 55.254 56.287 0.081 0.000 0.792 58 K CB 3.959 36.498 32.500 0.065 0.000 1.185 58 K HN 0.119 8.387 8.250 0.111 0.049 0.425 59 L N 2.327 123.574 121.223 0.040 0.000 2.434 59 L HA 0.515 4.860 4.340 0.009 0.000 0.260 59 L C -0.512 176.382 176.870 0.039 0.000 0.983 59 L CA -0.868 53.986 54.840 0.024 0.000 0.820 59 L CB 3.684 45.749 42.059 0.011 0.000 1.361 59 L HN -0.136 8.031 8.230 0.062 0.100 0.410 60 R N 4.361 124.879 120.500 0.031 0.000 3.301 60 R HA -0.359 3.996 4.340 0.024 0.000 0.249 60 R C -0.371 175.949 176.300 0.033 0.000 0.964 60 R CA 0.453 56.572 56.100 0.031 0.000 0.653 60 R CB -1.589 28.733 30.300 0.036 0.000 1.043 60 R HN 0.845 9.128 8.270 0.022 0.000 0.454 61 G N -5.302 103.516 108.800 0.031 0.000 2.273 61 G HA2 -0.319 3.659 3.960 0.030 0.000 0.280 61 G HA3 -0.319 3.658 3.960 0.028 0.000 0.280 61 G C -1.308 173.617 174.900 0.042 0.000 1.047 61 G CA 0.279 45.398 45.100 0.032 0.000 0.869 61 G HN 0.270 8.572 8.290 0.028 0.005 0.502 62 Q N -2.531 117.301 119.800 0.053 0.000 2.668 62 Q HA 0.342 4.719 4.340 0.061 0.000 0.298 62 Q C -1.678 174.372 176.000 0.084 0.000 1.071 62 Q CA -2.043 53.800 55.803 0.067 0.000 0.789 62 Q CB 4.352 33.136 28.738 0.076 0.000 1.497 62 Q HN -0.159 8.021 8.270 0.051 0.121 0.460 63 T N 0.193 114.808 114.554 0.102 0.000 2.956 63 T HA 0.795 5.420 4.350 0.136 -0.193 0.312 63 T C -0.890 173.905 174.700 0.158 0.000 1.151 63 T CA -1.233 60.942 62.100 0.125 0.000 1.024 63 T CB 2.972 71.900 68.868 0.101 0.000 1.140 63 T HN 0.173 8.472 8.240 0.098 0.000 0.473 64 G N 2.490 111.417 108.800 0.211 0.000 2.441 64 G HA2 0.439 4.658 3.960 0.204 0.000 0.294 64 G HA3 0.439 4.702 3.960 0.276 -0.136 0.294 64 G C -3.196 171.903 174.900 0.332 0.000 1.393 64 G CA 0.558 45.810 45.100 0.254 0.000 0.796 64 G HN -0.026 8.399 8.290 0.226 0.000 0.494 65 I N -4.165 116.616 120.570 0.352 0.000 2.488 65 I HA 1.117 5.653 4.170 0.241 -0.221 0.299 65 I C -1.644 174.773 176.117 0.499 0.000 0.984 65 I CA -2.128 59.392 61.300 0.367 0.000 1.250 65 I CB 2.288 40.495 38.000 0.345 0.000 1.389 65 I HN -0.547 7.862 8.210 0.332 0.000 0.488 66 F N -2.027 117.956 119.950 0.055 0.000 2.678 66 F HA 0.630 4.476 4.527 -1.135 0.000 0.308 66 F C -3.359 171.770 175.800 -1.118 0.000 1.118 66 F CA -2.579 55.014 58.000 -0.678 0.000 0.959 66 F CB 1.456 40.176 39.000 -0.467 0.000 1.305 66 F HN 0.719 8.849 8.300 -0.284 0.000 0.443 67 P HA 0.050 3.450 4.420 -1.699 0.000 0.271 67 P C -0.040 176.773 177.300 -0.811 0.000 1.233 67 P CA -0.485 61.676 63.100 -1.566 0.000 0.764 67 P CB -0.170 30.604 31.700 -1.544 0.000 0.825 68 A N 4.843 127.028 122.820 -1.059 0.000 2.024 68 A HA -0.420 3.465 4.320 -0.725 0.000 0.220 68 A C 2.159 179.500 177.584 -0.406 0.000 1.164 68 A CA 2.964 54.384 52.037 -1.029 0.000 0.643 68 A CB -0.562 17.020 19.000 -2.363 0.000 0.806 68 A HN 0.329 7.713 8.150 -1.277 0.000 0.451 69 N N -2.412 116.108 118.700 -0.299 0.000 2.519 69 N HA -0.223 4.472 4.740 -0.075 0.000 0.186 69 N C 0.642 176.216 175.510 0.108 0.000 1.062 69 N CA 1.841 54.848 53.050 -0.072 0.000 0.910 69 N CB -0.164 38.265 38.487 -0.096 0.000 0.958 69 N HN 0.320 8.389 8.380 -0.456 0.037 0.445 70 Y N -3.403 116.845 120.300 -0.087 0.000 2.457 70 Y HA 0.049 4.783 4.550 0.307 0.000 0.263 70 Y C -1.077 174.848 175.900 0.043 0.000 1.164 70 Y CA -0.056 58.113 58.100 0.114 0.000 1.274 70 Y CB 0.267 38.831 38.460 0.173 0.000 1.097 70 Y HN -0.214 7.970 8.280 0.170 0.199 0.523 71 V N -9.096 110.873 119.914 0.093 0.000 3.119 71 V HA 0.676 4.996 4.120 -0.031 -0.219 0.311 71 V C -1.708 174.406 176.094 0.033 0.000 1.259 71 V CA -3.195 59.119 62.300 0.024 0.000 1.067 71 V CB 3.517 35.381 31.823 0.068 0.000 1.123 71 V HN -0.352 7.685 8.190 0.068 0.194 0.463 72 T N -0.935 113.645 114.554 0.044 0.000 2.889 72 T HA 0.256 4.657 4.350 0.086 0.000 0.315 72 T C -1.614 173.137 174.700 0.085 0.000 1.291 72 T CA -1.672 60.462 62.100 0.056 0.000 1.028 72 T CB 2.559 71.423 68.868 -0.007 0.000 1.235 72 T HN -0.399 7.859 8.240 0.030 0.000 0.491 73 M N 4.380 124.043 119.600 0.104 0.000 2.108 73 M HA 0.029 4.567 4.480 0.096 0.000 0.347 73 M C -0.847 175.481 176.300 0.047 0.000 1.326 73 M CA 0.290 55.645 55.300 0.093 0.000 1.126 73 M CB 0.245 32.914 32.600 0.116 0.000 1.606 73 M HN 0.285 8.639 8.290 0.108 0.000 0.462 74 N N 6.197 124.916 118.700 0.032 0.000 2.446 74 N HA 0.129 4.877 4.740 0.013 0.000 0.265 74 N C -1.071 174.446 175.510 0.012 0.000 0.975 74 N CA 0.028 53.087 53.050 0.015 0.000 0.928 74 N CB 1.303 39.792 38.487 0.004 0.000 1.160 74 N HN 0.014 8.415 8.380 0.036 0.000 0.495 75 S N 4.946 120.652 115.700 0.011 0.000 2.599 75 S HA 0.305 4.779 4.470 0.006 0.000 0.287 75 S C 0.406 175.009 174.600 0.004 0.000 1.105 75 S CA -0.936 57.268 58.200 0.008 0.000 0.899 75 S CB 2.489 65.695 63.200 0.010 0.000 1.100 75 S HN -0.002 8.315 8.310 0.011 0.000 0.482 76 G N 0.458 109.259 108.800 0.002 0.000 2.447 76 G HA2 0.140 4.100 3.960 0.000 0.000 0.269 76 G HA3 0.140 4.100 3.960 0.000 0.000 0.269 76 G C -1.609 173.293 174.900 0.002 0.000 1.455 76 G CA -0.973 44.127 45.100 0.001 0.000 1.061 76 G HN 0.142 8.433 8.290 0.002 0.000 0.545 77 P HA 0.069 4.490 4.420 0.002 0.000 0.271 77 P C -0.768 176.533 177.300 0.002 0.000 1.233 77 P CA 0.119 63.220 63.100 0.001 0.000 0.764 77 P CB 0.388 32.089 31.700 0.001 0.000 0.825 78 S N 3.528 119.230 115.700 0.003 0.000 2.425 78 S HA -0.136 4.336 4.470 0.003 0.000 0.225 78 S C 1.483 176.084 174.600 0.003 0.000 1.024 78 S CA 1.148 59.350 58.200 0.004 0.000 0.951 78 S CB 0.171 63.374 63.200 0.006 0.000 0.796 78 S HN 0.389 8.701 8.310 0.004 0.000 0.498 79 S N 1.465 117.167 115.700 0.003 0.000 2.460 79 S HA 0.043 4.514 4.470 0.002 0.000 0.226 79 S C 0.742 175.343 174.600 0.001 0.000 1.057 79 S CA 0.289 58.490 58.200 0.002 0.000 0.948 79 S CB 0.037 63.239 63.200 0.002 0.000 0.822 79 S HN -0.178 8.134 8.310 0.003 0.000 0.512 80 G N 0.000 108.801 108.800 0.001 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 80 G CA 0.000 45.100 45.100 0.001 0.000 0.502 80 G HN 0.000 8.291 8.290 0.001 0.000 0.925