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 1zkh_11_A DATA FIRST_RESID 1 DATA SEQUENCE PVSIKVQVPN MQDKTEWKLN GQVLVFTLPL TDQVSVIKVK IHEATGMPAG DATA SEQUENCE KQKLQYEGIF IKDSNSLAYY NMANGAVIHL ALKERG 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 P HA 0.000 4.428 4.420 0.013 0.000 0.216 1 P C 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 V N -5.755 114.170 119.914 0.017 0.000 3.001 2 V HA 0.565 4.695 4.120 0.017 0.000 0.314 2 V C -0.936 175.170 176.094 0.021 0.000 1.099 2 V CA -2.908 59.402 62.300 0.017 0.000 0.989 2 V CB 3.333 35.163 31.823 0.011 0.000 1.040 2 V HN 0.799 8.883 8.190 0.017 0.117 0.434 3 S N 2.690 118.401 115.700 0.018 0.000 2.465 3 S HA 0.336 4.956 4.470 0.031 -0.131 0.279 3 S C -0.241 174.365 174.600 0.010 0.000 1.201 3 S CA 0.689 58.900 58.200 0.018 0.000 1.053 3 S CB 0.173 63.379 63.200 0.010 0.000 0.953 3 S HN -0.146 8.446 8.310 0.016 -0.272 0.488 4 I N 2.132 122.713 120.570 0.019 0.000 2.509 4 I HA 0.827 5.154 4.170 -0.016 -0.166 0.293 4 I C -1.467 174.649 176.117 -0.001 0.000 1.020 4 I CA -1.996 59.307 61.300 0.004 0.000 1.088 4 I CB 2.538 40.543 38.000 0.008 0.000 1.267 4 I HN 1.038 9.169 8.210 0.046 0.107 0.430 5 K N 3.660 124.046 120.400 -0.024 0.000 2.328 5 K HA 0.901 5.323 4.320 -0.102 -0.163 0.246 5 K C -1.002 175.571 176.600 -0.045 0.000 0.955 5 K CA -2.055 54.194 56.287 -0.064 0.000 0.817 5 K CB 3.448 35.897 32.500 -0.084 0.000 1.208 5 K HN 0.883 9.122 8.250 -0.018 0.000 0.432 6 V N 1.745 121.621 119.914 -0.063 0.000 2.380 6 V HA 0.205 4.473 4.120 -0.017 -0.158 0.286 6 V C -1.483 174.568 176.094 -0.072 0.000 1.015 6 V CA -1.197 61.083 62.300 -0.033 0.000 0.834 6 V CB 1.723 33.561 31.823 0.025 0.000 1.009 6 V HN 0.973 8.974 8.190 -0.110 0.123 0.428 7 Q N 8.286 128.018 119.800 -0.115 0.000 2.276 7 Q HA -0.046 4.220 4.340 -0.124 0.000 0.267 7 Q C -0.874 175.105 176.000 -0.036 0.000 1.135 7 Q CA -0.665 55.060 55.803 -0.129 0.000 0.910 7 Q CB 0.016 28.581 28.738 -0.289 0.000 1.271 7 Q HN 0.920 8.983 8.270 -0.139 0.124 0.417 8 V N 9.315 129.214 119.914 -0.024 0.000 2.508 8 V HA 0.104 4.231 4.120 0.012 0.000 0.281 8 V C -1.867 174.245 176.094 0.030 0.000 1.041 8 V CA -1.559 60.746 62.300 0.008 0.000 1.016 8 V CB 0.758 32.587 31.823 0.010 0.000 0.984 8 V HN 0.778 8.942 8.190 -0.042 0.000 0.478 9 P HA 0.023 4.486 4.420 0.071 0.000 0.269 9 P C -0.865 176.480 177.300 0.075 0.000 1.209 9 P CA -0.506 62.637 63.100 0.072 0.000 0.776 9 P CB 0.591 32.343 31.700 0.087 0.000 0.876 10 N N 2.238 120.978 118.700 0.067 0.000 2.434 10 N HA -0.069 4.692 4.740 0.054 0.011 0.273 10 N C -1.101 174.451 175.510 0.070 0.000 1.210 10 N CA 1.405 54.490 53.050 0.059 0.000 0.992 10 N CB -0.426 38.089 38.487 0.046 0.000 1.355 10 N HN 0.332 8.752 8.380 0.066 0.000 0.495 11 M N 3.416 123.067 119.600 0.084 0.000 2.151 11 M HA 0.225 4.741 4.480 0.060 0.000 0.229 11 M C -1.753 174.587 176.300 0.067 0.000 1.029 11 M CA -0.764 54.586 55.300 0.084 0.000 0.765 11 M CB 1.620 34.303 32.600 0.139 0.000 1.969 11 M HN -0.423 7.811 8.290 0.089 0.109 0.352 12 Q N -0.278 119.547 119.800 0.041 0.000 2.062 12 Q HA -0.158 4.326 4.340 0.044 -0.117 0.196 12 Q C 0.180 176.185 176.000 0.008 0.000 0.967 12 Q CA 2.144 57.965 55.803 0.030 0.000 0.832 12 Q CB 0.441 29.192 28.738 0.022 0.000 0.899 12 Q HN 0.147 8.438 8.270 0.035 0.000 0.442 13 D N -7.514 112.883 120.400 -0.004 0.000 2.535 13 D HA 0.122 4.741 4.640 -0.036 0.000 0.229 13 D C 0.391 176.667 176.300 -0.039 0.000 1.238 13 D CA -0.324 53.660 54.000 -0.025 0.000 0.824 13 D CB -0.303 40.485 40.800 -0.019 0.000 1.045 13 D HN -0.274 8.097 8.370 0.003 0.000 0.500 14 K N -1.865 118.517 120.400 -0.031 0.000 2.393 14 K HA 0.058 4.355 4.320 -0.039 0.000 0.193 14 K C -0.565 175.977 176.600 -0.096 0.000 1.026 14 K CA -0.072 56.192 56.287 -0.039 0.000 1.064 14 K CB -0.057 32.442 32.500 -0.002 0.000 0.833 14 K HN 0.136 8.286 8.250 -0.012 0.093 0.521 15 T N -3.097 111.370 114.554 -0.145 0.000 2.648 15 T HA 0.081 4.215 4.350 -0.360 0.000 0.304 15 T C -1.531 172.966 174.700 -0.339 0.000 1.312 15 T CA -1.942 59.954 62.100 -0.340 0.000 1.023 15 T CB 1.151 69.711 68.868 -0.513 0.000 1.612 15 T HN -0.794 7.320 8.240 -0.097 0.068 0.487 16 E N -0.348 119.500 120.200 -0.586 0.000 2.498 16 E HA 0.153 4.373 4.350 -0.216 0.000 0.203 16 E C -0.698 175.762 176.600 -0.233 0.000 1.013 16 E CA -0.573 55.601 56.400 -0.375 0.000 0.927 16 E CB -0.016 29.461 29.700 -0.372 0.000 1.012 16 E HN 0.285 8.025 8.360 -1.033 0.000 0.482 17 W N -0.921 120.383 121.300 0.007 0.000 2.213 17 W HA 0.158 4.952 4.660 0.004 -0.132 0.356 17 W C 1.682 178.205 176.519 0.007 0.000 1.273 17 W CA -2.060 55.290 57.345 0.008 0.000 1.391 17 W CB 0.644 30.113 29.460 0.014 0.000 1.187 17 W HN -0.823 7.028 8.180 -0.450 0.059 0.649 18 K N -0.979 119.576 120.400 0.258 0.000 2.790 18 K HA -0.034 4.352 4.320 0.110 0.000 0.229 18 K C -0.877 175.800 176.600 0.128 0.000 1.040 18 K CA 0.160 56.532 56.287 0.141 0.000 1.211 18 K CB -1.751 30.810 32.500 0.100 0.000 1.002 18 K HN 0.230 8.653 8.250 0.287 0.000 0.479 19 L N 0.299 121.626 121.223 0.175 0.000 2.325 19 L HA -0.036 4.364 4.340 0.100 0.000 0.284 19 L C -0.600 176.327 176.870 0.095 0.000 1.089 19 L CA 0.164 55.087 54.840 0.137 0.000 0.836 19 L CB -0.382 41.797 42.059 0.199 0.000 1.184 19 L HN -0.888 7.369 8.230 0.243 0.119 0.444 20 N N 3.749 122.486 118.700 0.062 0.000 2.241 20 N HA 0.086 4.855 4.740 0.048 0.000 0.238 20 N C 0.117 175.646 175.510 0.032 0.000 1.244 20 N CA -0.151 52.925 53.050 0.044 0.000 0.880 20 N CB 1.763 40.269 38.487 0.032 0.000 1.179 20 N HN 0.565 8.976 8.380 0.053 0.000 0.513 21 G N -0.205 108.616 108.800 0.035 0.000 2.159 21 G HA2 -0.427 3.740 3.960 0.031 0.000 0.256 21 G HA3 -0.427 3.619 3.960 0.024 -0.071 0.256 21 G C -0.860 174.043 174.900 0.005 0.000 0.977 21 G CA 0.552 45.666 45.100 0.024 0.000 0.652 21 G HN -0.304 7.955 8.290 0.046 0.059 0.531 22 Q N -1.318 118.481 119.800 -0.001 0.000 2.414 22 Q HA 0.143 4.469 4.340 -0.024 0.000 0.206 22 Q C -1.627 174.347 176.000 -0.042 0.000 1.058 22 Q CA -1.133 54.657 55.803 -0.022 0.000 1.025 22 Q CB 1.436 30.162 28.738 -0.021 0.000 1.196 22 Q HN -0.195 8.018 8.270 0.010 0.063 0.586 23 V N -0.114 119.760 119.914 -0.068 0.000 2.444 23 V HA 0.266 4.478 4.120 -0.093 -0.148 0.294 23 V C -0.500 175.509 176.094 -0.142 0.000 1.022 23 V CA -0.945 61.296 62.300 -0.099 0.000 0.850 23 V CB 1.916 33.676 31.823 -0.106 0.000 0.992 23 V HN 0.254 8.404 8.190 -0.065 0.000 0.426 24 L N 8.473 129.592 121.223 -0.174 0.000 2.350 24 L HA 0.274 4.401 4.340 -0.355 0.000 0.275 24 L C -0.936 175.683 176.870 -0.418 0.000 1.099 24 L CA -0.399 54.240 54.840 -0.335 0.000 0.808 24 L CB 0.926 42.806 42.059 -0.299 0.000 1.149 24 L HN 0.793 8.845 8.230 -0.129 0.100 0.442 25 V N 1.254 120.796 119.914 -0.619 0.000 2.447 25 V HA 0.372 4.472 4.120 -0.283 -0.149 0.292 25 V C -0.610 175.163 176.094 -0.535 0.000 1.021 25 V CA -0.406 61.639 62.300 -0.424 0.000 0.850 25 V CB 1.536 33.222 31.823 -0.227 0.000 1.005 25 V HN 0.197 7.926 8.190 -0.768 0.000 0.426 26 F N 8.646 128.585 119.950 -0.018 0.000 2.618 26 F HA 0.447 4.967 4.527 -0.013 0.000 0.332 26 F C -1.466 174.324 175.800 -0.016 0.000 1.061 26 F CA -2.151 55.839 58.000 -0.016 0.000 0.974 26 F CB 4.229 43.219 39.000 -0.017 0.000 1.310 26 F HN 0.980 9.242 8.300 -0.064 0.000 0.491 27 T N 3.483 118.166 114.554 0.215 0.000 2.847 27 T HA 0.659 5.243 4.350 0.083 -0.184 0.291 27 T C -1.188 173.554 174.700 0.071 0.000 0.998 27 T CA -0.267 61.895 62.100 0.103 0.000 0.967 27 T CB 0.883 69.793 68.868 0.070 0.000 0.954 27 T HN 0.149 8.547 8.240 0.263 0.000 0.441 28 L N 5.621 126.873 121.223 0.048 0.000 2.371 28 L HA 0.638 4.987 4.340 0.014 0.000 0.262 28 L C -2.460 174.418 176.870 0.015 0.000 1.006 28 L CA -3.409 51.444 54.840 0.022 0.000 0.818 28 L CB 3.387 45.453 42.059 0.012 0.000 1.354 28 L HN 0.327 8.586 8.230 0.048 0.000 0.415 29 P HA 0.016 4.442 4.420 0.011 0.000 0.269 29 P C -0.111 177.195 177.300 0.010 0.000 1.209 29 P CA -0.606 62.500 63.100 0.009 0.000 0.776 29 P CB 0.630 32.334 31.700 0.006 0.000 0.876 30 L N 0.893 122.124 121.223 0.013 0.000 2.450 30 L HA -0.199 4.149 4.340 0.014 0.000 0.224 30 L C 0.644 177.528 176.870 0.023 0.000 1.149 30 L CA 2.656 57.507 54.840 0.018 0.000 0.816 30 L CB -0.691 41.380 42.059 0.020 0.000 0.932 30 L HN 0.389 8.626 8.230 0.013 0.000 0.449 31 T N -8.419 106.145 114.554 0.018 0.000 3.067 31 T HA -0.172 4.192 4.350 0.024 0.000 0.261 31 T C 0.605 175.315 174.700 0.016 0.000 1.110 31 T CA 0.921 63.032 62.100 0.018 0.000 1.113 31 T CB -0.458 68.417 68.868 0.012 0.000 0.917 31 T HN -0.424 7.741 8.240 0.014 0.083 0.499 32 D N 1.859 122.266 120.400 0.012 0.000 2.356 32 D HA 0.078 4.720 4.640 0.004 0.000 0.258 32 D C -0.635 175.676 176.300 0.018 0.000 1.279 32 D CA 0.558 54.562 54.000 0.007 0.000 1.016 32 D CB 1.084 41.883 40.800 -0.002 0.000 1.107 32 D HN -0.190 8.033 8.370 0.011 0.153 0.544 33 Q N -4.545 115.263 119.800 0.012 0.000 2.626 33 Q HA 0.192 4.660 4.340 0.045 -0.101 0.300 33 Q C 0.468 176.478 176.000 0.017 0.000 0.988 33 Q CA -1.139 54.678 55.803 0.024 0.000 0.761 33 Q CB 2.018 30.763 28.738 0.013 0.000 1.494 33 Q HN -0.003 8.269 8.270 0.002 0.000 0.439 34 V N 0.380 120.313 119.914 0.031 0.000 2.594 34 V HA -0.476 3.654 4.120 0.016 0.000 0.253 34 V C 1.468 177.563 176.094 0.003 0.000 1.069 34 V CA 4.049 66.363 62.300 0.022 0.000 1.082 34 V CB -0.315 31.534 31.823 0.043 0.000 0.680 34 V HN -0.017 8.202 8.190 0.049 0.000 0.469 35 S N 0.458 116.155 115.700 -0.004 0.000 2.402 35 S HA -0.343 4.114 4.470 -0.021 0.000 0.233 35 S C 2.023 176.613 174.600 -0.018 0.000 1.030 35 S CA 3.772 61.962 58.200 -0.016 0.000 1.003 35 S CB -0.587 62.602 63.200 -0.018 0.000 0.813 35 S HN 0.159 8.442 8.310 -0.000 0.026 0.477 36 V N -0.015 119.889 119.914 -0.017 0.000 2.548 36 V HA -0.269 3.831 4.120 -0.033 0.000 0.249 36 V C 1.445 177.522 176.094 -0.028 0.000 1.055 36 V CA 2.764 65.047 62.300 -0.029 0.000 1.065 36 V CB -0.967 30.836 31.823 -0.034 0.000 0.681 36 V HN -0.236 7.816 8.190 -0.011 0.131 0.462 37 I N 0.151 120.715 120.570 -0.011 0.000 2.233 37 I HA -0.378 3.799 4.170 0.012 0.000 0.243 37 I C 1.829 177.946 176.117 0.001 0.000 1.093 37 I CA 2.409 63.712 61.300 0.004 0.000 1.380 37 I CB -1.338 36.670 38.000 0.014 0.000 1.067 37 I HN -0.836 7.230 8.210 -0.007 0.139 0.413 38 K N -0.430 119.965 120.400 -0.010 0.000 2.057 38 K HA -0.330 4.081 4.320 -0.024 -0.106 0.207 38 K C 2.378 178.982 176.600 0.006 0.000 1.049 38 K CA 3.436 59.712 56.287 -0.019 0.000 0.931 38 K CB -0.585 31.891 32.500 -0.041 0.000 0.714 38 K HN 0.147 8.390 8.250 -0.011 0.000 0.440 39 V N 1.128 121.046 119.914 0.007 0.000 2.453 39 V HA -0.316 3.864 4.120 0.100 0.000 0.247 39 V C 0.715 176.831 176.094 0.038 0.000 1.048 39 V CA 3.104 65.432 62.300 0.046 0.000 1.049 39 V CB -0.098 31.736 31.823 0.018 0.000 0.672 39 V HN -0.494 7.690 8.190 -0.009 0.000 0.457 40 K N -1.236 119.155 120.400 -0.014 0.000 2.097 40 K HA -0.178 4.100 4.320 -0.070 0.000 0.205 40 K C 2.603 179.199 176.600 -0.007 0.000 1.050 40 K CA 3.049 59.306 56.287 -0.049 0.000 0.938 40 K CB -0.546 31.882 32.500 -0.120 0.000 0.718 40 K HN -0.594 7.644 8.250 -0.021 0.000 0.442 41 I N -0.262 120.317 120.570 0.015 0.000 2.286 41 I HA -0.485 3.696 4.170 0.018 0.000 0.245 41 I C 1.763 177.871 176.117 -0.016 0.000 1.104 41 I CA 3.874 65.175 61.300 0.002 0.000 1.397 41 I CB -0.295 37.692 38.000 -0.022 0.000 1.072 41 I HN -0.299 7.920 8.210 0.015 0.000 0.417 42 H N 1.146 120.163 119.070 -0.088 0.000 2.422 42 H HA -0.272 4.336 4.556 -0.136 -0.133 0.298 42 H C 1.718 177.018 175.328 -0.047 0.000 1.098 42 H CA 3.261 59.256 56.048 -0.089 0.000 1.315 42 H CB -0.066 29.653 29.762 -0.072 0.000 1.382 42 H HN -0.095 8.246 8.280 0.103 0.000 0.523 43 E N -2.316 117.771 120.200 -0.188 0.000 2.276 43 E HA -0.134 4.004 4.350 -0.353 0.000 0.193 43 E C 1.377 177.913 176.600 -0.106 0.000 0.983 43 E CA 1.089 57.361 56.400 -0.212 0.000 0.861 43 E CB 0.192 29.819 29.700 -0.122 0.000 0.817 43 E HN -0.424 7.882 8.360 -0.052 0.022 0.485 44 A N -0.804 121.985 122.820 -0.052 0.000 1.975 44 A HA -0.018 4.304 4.320 0.003 0.000 0.215 44 A C 1.295 178.888 177.584 0.015 0.000 1.170 44 A CA 2.382 54.419 52.037 0.001 0.000 0.656 44 A CB 0.530 19.558 19.000 0.047 0.000 0.821 44 A HN -0.172 7.849 8.150 -0.048 0.101 0.449 45 T N -6.150 108.400 114.554 -0.007 0.000 3.056 45 T HA 0.098 4.508 4.350 0.099 0.000 0.243 45 T C 1.152 175.917 174.700 0.107 0.000 0.995 45 T CA 0.452 62.579 62.100 0.045 0.000 1.091 45 T CB 2.504 71.350 68.868 -0.037 0.000 0.990 45 T HN 0.017 8.126 8.240 -0.046 0.103 0.464 46 G N 1.587 110.377 108.800 -0.017 0.000 2.260 46 G HA2 -0.197 3.806 3.960 -0.089 0.000 0.179 46 G HA3 -0.197 3.911 3.960 0.247 0.000 0.179 46 G C -0.615 174.328 174.900 0.072 0.000 1.002 46 G CA -0.283 44.851 45.100 0.056 0.000 0.677 46 G HN -0.700 7.530 8.290 -0.101 0.000 0.486 47 M N 0.407 119.845 119.600 -0.271 0.000 2.105 47 M HA 0.529 4.954 4.480 -0.091 0.000 0.350 47 M C -2.447 173.834 176.300 -0.031 0.000 1.308 47 M CA -1.781 53.286 55.300 -0.389 0.000 1.108 47 M CB 0.315 32.141 32.600 -1.290 0.000 1.622 47 M HN -0.310 7.687 8.290 -0.399 0.054 0.468 48 P HA 0.143 4.319 4.420 -0.406 0.000 0.272 48 P C -0.162 177.036 177.300 -0.170 0.000 1.240 48 P CA -0.327 62.674 63.100 -0.165 0.000 0.791 48 P CB 0.906 32.480 31.700 -0.210 0.000 0.978 49 A N -0.373 122.329 122.820 -0.196 0.000 2.172 49 A HA -0.174 4.229 4.320 -0.130 -0.161 0.216 49 A C 1.584 179.097 177.584 -0.118 0.000 1.154 49 A CA 2.078 54.032 52.037 -0.139 0.000 0.701 49 A CB -0.489 18.439 19.000 -0.119 0.000 0.789 49 A HN 0.370 8.352 8.150 -0.279 0.000 0.465 50 G N -3.524 105.207 108.800 -0.114 0.000 2.462 50 G HA2 -0.203 3.713 3.960 -0.073 0.000 0.220 50 G HA3 -0.203 3.717 3.960 -0.066 0.000 0.220 50 G C 0.465 175.323 174.900 -0.070 0.000 1.121 50 G CA 1.802 46.855 45.100 -0.079 0.000 0.758 50 G HN 0.082 8.221 8.290 -0.138 0.069 0.559 51 K N -4.176 116.174 120.400 -0.084 0.000 2.517 51 K HA 0.286 4.563 4.320 -0.073 0.000 0.210 51 K C -1.651 174.867 176.600 -0.137 0.000 1.166 51 K CA -1.159 55.080 56.287 -0.079 0.000 1.030 51 K CB 1.180 33.673 32.500 -0.012 0.000 0.974 51 K HN -0.573 7.582 8.250 -0.103 0.034 0.585 52 Q N 1.710 121.410 119.800 -0.168 0.000 2.303 52 Q HA 0.206 4.417 4.340 -0.216 0.000 0.257 52 Q C -1.315 174.593 176.000 -0.153 0.000 0.941 52 Q CA -0.289 55.397 55.803 -0.194 0.000 0.931 52 Q CB 1.231 29.834 28.738 -0.225 0.000 1.215 52 Q HN -0.715 7.346 8.270 -0.150 0.120 0.437 53 K N 6.625 126.926 120.400 -0.165 0.000 2.207 53 K HA 0.348 4.588 4.320 -0.134 0.000 0.255 53 K C -1.855 174.713 176.600 -0.052 0.000 0.941 53 K CA -2.277 53.909 56.287 -0.169 0.000 0.825 53 K CB 3.119 35.371 32.500 -0.413 0.000 1.119 53 K HN 0.860 9.009 8.250 -0.169 0.000 0.430 54 L N 2.326 123.565 121.223 0.025 0.000 2.298 54 L HA 0.469 5.002 4.340 0.101 -0.132 0.284 54 L C -1.453 175.540 176.870 0.205 0.000 1.013 54 L CA -1.834 53.064 54.840 0.097 0.000 0.824 54 L CB -0.340 41.751 42.059 0.053 0.000 1.221 54 L HN 0.680 8.917 8.230 0.012 0.000 0.418 55 Q N 4.953 124.914 119.800 0.269 0.000 2.372 55 Q HA 0.485 5.132 4.340 0.233 -0.167 0.259 55 Q C -1.573 174.535 176.000 0.180 0.000 0.993 55 Q CA -2.002 53.944 55.803 0.239 0.000 0.854 55 Q CB 2.714 31.594 28.738 0.236 0.000 1.231 55 Q HN 0.949 9.254 8.270 0.254 0.118 0.462 56 Y N 10.281 130.536 120.300 -0.076 0.000 2.434 56 Y HA 0.245 4.820 4.550 0.041 0.000 0.341 56 Y C -0.487 175.351 175.900 -0.104 0.000 0.965 56 Y CA -1.748 56.307 58.100 -0.074 0.000 1.205 56 Y CB 0.826 39.182 38.460 -0.172 0.000 1.121 56 Y HN 0.900 9.117 8.280 0.046 0.091 0.507 57 E N 8.111 128.160 120.200 -0.252 0.000 2.586 57 E HA -0.393 3.825 4.350 -0.221 0.000 0.259 57 E C -0.704 175.695 176.600 -0.335 0.000 1.107 57 E CA 1.163 57.341 56.400 -0.370 0.000 0.754 57 E CB -1.511 27.803 29.700 -0.643 0.000 1.335 57 E HN 0.508 8.912 8.360 0.073 0.000 0.411 58 G N -5.325 103.270 108.800 -0.342 0.000 2.131 58 G HA2 -0.379 3.323 3.960 -0.430 0.000 0.223 58 G HA3 -0.379 3.389 3.960 -0.321 0.000 0.223 58 G C -1.225 173.431 174.900 -0.406 0.000 0.990 58 G CA -0.198 44.677 45.100 -0.375 0.000 0.671 58 G HN 0.213 8.277 8.290 -0.317 0.035 0.521 59 I N 0.250 120.621 120.570 -0.331 0.000 2.410 59 I HA 0.159 4.158 4.170 -0.284 0.000 0.286 59 I C -1.217 174.814 176.117 -0.144 0.000 1.009 59 I CA -1.592 59.556 61.300 -0.254 0.000 1.111 59 I CB 1.707 39.603 38.000 -0.173 0.000 1.262 59 I HN -0.940 7.049 8.210 -0.277 0.056 0.443 60 F N 7.314 127.241 119.950 -0.039 0.000 2.556 60 F HA 0.016 4.688 4.527 -0.032 -0.164 0.344 60 F C 1.085 176.877 175.800 -0.013 0.000 1.255 60 F CA -1.479 56.506 58.000 -0.024 0.000 1.091 60 F CB -2.117 36.880 39.000 -0.005 0.000 1.325 60 F HN 0.541 8.684 8.300 -0.261 0.000 0.627 61 I N -1.272 119.368 120.570 0.117 0.000 2.823 61 I HA 0.199 4.455 4.170 0.143 0.000 0.290 61 I C -1.399 174.784 176.117 0.109 0.000 1.091 61 I CA -0.904 60.427 61.300 0.052 0.000 1.365 61 I CB 1.342 39.238 38.000 -0.172 0.000 1.427 61 I HN 0.377 8.654 8.210 0.110 0.000 0.583 62 K N -0.754 119.727 120.400 0.136 0.000 2.350 62 K HA 0.348 4.692 4.320 0.041 0.000 0.241 62 K C 0.004 176.626 176.600 0.037 0.000 0.994 62 K CA -1.721 54.604 56.287 0.064 0.000 0.839 62 K CB 2.806 35.334 32.500 0.047 0.000 1.244 62 K HN -0.050 8.334 8.250 0.225 0.000 0.443 63 D N -0.798 119.604 120.400 0.002 0.000 2.371 63 D HA -0.188 4.452 4.640 0.000 0.000 0.221 63 D C 0.284 176.566 176.300 -0.029 0.000 0.986 63 D CA 2.286 56.279 54.000 -0.012 0.000 0.899 63 D CB -0.405 40.380 40.800 -0.026 0.000 0.902 63 D HN 0.513 8.879 8.370 -0.006 0.000 0.530 64 S N -1.785 113.888 115.700 -0.046 0.000 2.593 64 S HA -0.009 4.421 4.470 -0.066 0.000 0.217 64 S C -0.194 174.313 174.600 -0.155 0.000 0.966 64 S CA 0.835 58.986 58.200 -0.082 0.000 0.914 64 S CB -0.116 63.036 63.200 -0.080 0.000 0.776 64 S HN 0.021 8.243 8.310 -0.033 0.068 0.523 65 N N 1.400 120.014 118.700 -0.143 0.000 2.518 65 N HA 0.301 4.746 4.740 -0.491 0.000 0.284 65 N C -1.701 173.785 175.510 -0.039 0.000 1.230 65 N CA -0.889 52.006 53.050 -0.258 0.000 0.941 65 N CB 2.941 41.298 38.487 -0.217 0.000 1.219 65 N HN -0.400 7.756 8.380 -0.058 0.190 0.560 66 S N -1.888 113.839 115.700 0.045 0.000 2.709 66 S HA 0.319 4.833 4.470 0.074 0.000 0.302 66 S C 0.291 175.015 174.600 0.207 0.000 1.127 66 S CA -1.410 56.857 58.200 0.112 0.000 0.905 66 S CB 3.042 66.292 63.200 0.083 0.000 1.151 66 S HN -0.038 8.288 8.310 0.028 0.000 0.510 67 L N -0.130 121.168 121.223 0.125 0.000 2.056 67 L HA -0.126 4.276 4.340 0.104 0.000 0.207 67 L C 2.016 178.959 176.870 0.122 0.000 1.078 67 L CA 3.071 57.969 54.840 0.097 0.000 0.749 67 L CB -0.562 41.510 42.059 0.022 0.000 0.901 67 L HN 0.366 8.645 8.230 0.081 0.000 0.433 68 A N -1.116 121.766 122.820 0.103 0.000 1.940 68 A HA -0.299 4.060 4.320 0.064 0.000 0.219 68 A C 2.422 180.066 177.584 0.099 0.000 1.176 68 A CA 2.832 54.920 52.037 0.085 0.000 0.631 68 A CB -1.211 17.826 19.000 0.063 0.000 0.814 68 A HN -0.254 7.948 8.150 0.086 0.000 0.446 69 Y N 0.541 120.841 120.300 -0.000 0.000 2.128 69 Y HA -0.394 4.102 4.550 -0.090 0.000 0.284 69 Y C 1.025 176.845 175.900 -0.134 0.000 1.154 69 Y CA 3.446 61.490 58.100 -0.094 0.000 1.149 69 Y CB 0.309 38.676 38.460 -0.155 0.000 0.976 69 Y HN -0.451 7.861 8.280 0.248 0.117 0.505 70 Y N -5.572 114.850 120.300 0.204 0.000 2.461 70 Y HA 0.014 4.617 4.550 0.087 0.000 0.277 70 Y C -1.838 174.170 175.900 0.181 0.000 1.182 70 Y CA 1.142 59.361 58.100 0.199 0.000 1.276 70 Y CB -0.456 38.228 38.460 0.372 0.000 1.087 70 Y HN -0.764 7.769 8.280 0.421 0.000 0.519 71 N N -3.265 115.546 118.700 0.185 0.000 2.740 71 N HA -0.436 4.408 4.740 0.080 -0.057 0.248 71 N C -0.929 174.677 175.510 0.160 0.000 1.062 71 N CA 0.460 53.589 53.050 0.131 0.000 0.704 71 N CB -1.513 37.034 38.487 0.100 0.000 0.968 71 N HN -0.430 7.804 8.380 0.132 0.225 0.547 72 M N -1.020 118.629 119.600 0.081 0.000 2.760 72 M HA -0.248 4.210 4.480 -0.036 0.000 0.314 72 M C -0.527 175.776 176.300 0.005 0.000 1.582 72 M CA 0.849 56.111 55.300 -0.063 0.000 1.484 72 M CB -1.417 31.023 32.600 -0.266 0.000 1.621 72 M HN -0.216 8.124 8.290 0.084 0.000 0.470 73 A N 3.758 126.617 122.820 0.066 0.000 2.262 73 A HA 0.021 4.365 4.320 0.039 0.000 0.273 73 A C -1.531 176.075 177.584 0.036 0.000 1.202 73 A CA -0.649 51.419 52.037 0.052 0.000 0.811 73 A CB 0.884 19.925 19.000 0.067 0.000 1.159 73 A HN -0.219 8.008 8.150 0.128 0.000 0.505 74 N N -0.540 118.180 118.700 0.033 0.000 2.438 74 N HA -0.373 4.379 4.740 0.019 0.000 0.267 74 N C 0.440 175.970 175.510 0.033 0.000 1.222 74 N CA 0.969 54.035 53.050 0.026 0.000 0.930 74 N CB -0.710 37.790 38.487 0.022 0.000 1.083 74 N HN -0.079 8.321 8.380 0.033 0.000 0.476 75 G N 3.871 112.688 108.800 0.028 0.000 2.151 75 G HA2 -0.362 3.611 3.960 0.021 0.000 0.156 75 G HA3 -0.362 3.622 3.960 0.039 0.000 0.156 75 G C -1.518 173.420 174.900 0.063 0.000 1.017 75 G CA -0.234 44.888 45.100 0.035 0.000 0.686 75 G HN 0.483 8.682 8.290 0.018 0.101 0.503 76 A N 0.174 123.021 122.820 0.044 0.000 2.438 76 A HA 0.029 4.485 4.320 0.227 0.000 0.280 76 A C -1.562 176.068 177.584 0.076 0.000 1.160 76 A CA -0.219 51.855 52.037 0.062 0.000 0.821 76 A CB 0.658 19.550 19.000 -0.181 0.000 1.101 76 A HN -0.316 7.841 8.150 0.012 0.000 0.515 77 V N 6.927 126.962 119.914 0.201 0.000 2.320 77 V HA 0.017 4.158 4.120 0.036 0.000 0.265 77 V C -1.534 174.707 176.094 0.246 0.000 1.048 77 V CA -0.304 62.075 62.300 0.133 0.000 0.865 77 V CB 0.047 31.928 31.823 0.097 0.000 1.043 77 V HN 0.245 8.625 8.190 0.317 0.000 0.474 78 I N 6.579 127.229 120.570 0.133 0.000 2.499 78 I HA 0.311 4.849 4.170 0.379 -0.141 0.296 78 I C -0.622 175.574 176.117 0.130 0.000 0.992 78 I CA -3.155 58.269 61.300 0.207 0.000 1.297 78 I CB 0.640 38.697 38.000 0.096 0.000 1.410 78 I HN 0.798 8.931 8.210 0.041 0.101 0.507 79 H N 3.687 122.808 119.070 0.085 0.000 2.587 79 H HA 0.266 4.854 4.556 0.054 0.000 0.325 79 H C -1.422 173.952 175.328 0.076 0.000 1.012 79 H CA -1.811 54.281 56.048 0.073 0.000 1.213 79 H CB 2.444 32.253 29.762 0.078 0.000 1.431 79 H HN 0.974 9.378 8.280 0.423 0.130 0.492 80 L N 6.628 127.928 121.223 0.129 0.000 2.331 80 L HA 0.336 4.882 4.340 0.066 -0.166 0.278 80 L C -2.227 174.687 176.870 0.074 0.000 1.106 80 L CA -0.675 54.207 54.840 0.070 0.000 0.824 80 L CB 0.882 42.949 42.059 0.014 0.000 1.142 80 L HN 0.327 8.484 8.230 0.078 0.120 0.443 81 A N 5.139 127.978 122.820 0.031 0.000 2.549 81 A HA 0.249 4.596 4.320 0.045 0.000 0.297 81 A C -3.151 174.391 177.584 -0.069 0.000 1.061 81 A CA -1.288 50.759 52.037 0.017 0.000 0.690 81 A CB 3.130 22.175 19.000 0.074 0.000 1.287 81 A HN 0.638 8.786 8.150 -0.003 0.000 0.402 82 L N 1.119 122.321 121.223 -0.035 0.000 2.380 82 L HA 0.414 4.818 4.340 -0.109 -0.129 0.273 82 L C 0.955 177.775 176.870 -0.082 0.000 1.138 82 L CA -0.595 54.217 54.840 -0.047 0.000 0.832 82 L CB 1.390 43.494 42.059 0.075 0.000 1.124 82 L HN 0.112 8.352 8.230 0.018 0.000 0.454 83 K N 6.433 126.766 120.400 -0.111 0.000 2.020 83 K HA -0.298 3.879 4.320 -0.238 0.000 0.212 83 K C -0.061 176.496 176.600 -0.071 0.000 1.050 83 K CA 2.552 58.757 56.287 -0.137 0.000 0.929 83 K CB 0.425 32.862 32.500 -0.105 0.000 0.714 83 K HN 0.937 9.014 8.250 -0.105 0.110 0.443 84 E N -4.677 115.516 120.200 -0.012 0.000 2.478 84 E HA 0.038 4.398 4.350 0.018 0.000 0.293 84 E C -0.704 175.925 176.600 0.047 0.000 1.011 84 E CA -0.095 56.315 56.400 0.015 0.000 0.834 84 E CB 1.088 30.791 29.700 0.007 0.000 1.226 84 E HN -0.206 8.157 8.360 0.005 0.000 0.419 85 R N 2.384 122.916 120.500 0.054 0.000 2.066 85 R HA 0.113 4.504 4.340 0.085 0.000 0.224 85 R C 0.578 176.900 176.300 0.037 0.000 1.122 85 R CA 0.480 56.616 56.100 0.060 0.000 0.974 85 R CB 0.397 30.731 30.300 0.055 0.000 0.871 85 R HN 0.509 8.807 8.270 0.047 0.000 0.435 86 G N 0.000 108.817 108.800 0.028 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 86 G CA 0.000 45.112 45.100 0.019 0.000 0.502 86 G HN 0.000 8.308 8.290 0.030 0.000 0.925