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 2ju1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMLRDRLA GLPRAERTAE LVRLVRTSTA TVLGHDDPKA VRATTPFKEL DATA SEQUENCE GFDSLAAVRL RNLLNAATGL RLPSTLVFDH PNASAVAGFL DAELG 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 3.986 3.960 0.043 0.000 0.244 1 G C 0.000 174.918 174.900 0.031 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 S N -0.914 114.814 115.700 0.047 0.000 3.718 2 S HA 0.058 4.526 4.470 -0.002 0.000 0.238 2 S C 0.736 175.336 174.600 -0.001 0.000 1.136 2 S CA 0.161 58.368 58.200 0.012 0.000 0.950 2 S CB 1.285 64.483 63.200 -0.002 0.000 1.096 2 S HN -0.217 8.140 8.310 0.079 0.000 0.467 3 H N 3.674 122.745 119.070 0.001 0.000 2.518 3 H HA -0.102 4.455 4.556 0.001 0.000 0.292 3 H C 1.290 176.619 175.328 0.001 0.000 1.068 3 H CA 2.892 58.940 56.048 0.001 0.000 1.275 3 H CB 0.001 29.763 29.762 0.001 0.000 1.375 3 H HN 0.135 8.546 8.280 0.219 0.000 0.563 4 M N -4.350 115.309 119.600 0.098 0.000 2.632 4 M HA -0.206 4.313 4.480 0.065 0.000 0.256 4 M C 0.922 177.240 176.300 0.029 0.000 1.080 4 M CA 1.579 56.914 55.300 0.057 0.000 1.084 4 M CB -1.624 31.000 32.600 0.041 0.000 1.439 4 M HN -0.179 8.195 8.290 0.092 -0.028 0.509 5 L N 0.689 121.918 121.223 0.011 0.000 1.976 5 L HA -0.574 3.763 4.340 -0.005 0.000 0.223 5 L C 1.776 178.648 176.870 0.003 0.000 1.081 5 L CA 3.675 58.512 54.840 -0.006 0.000 0.784 5 L CB -0.521 41.517 42.059 -0.034 0.000 0.896 5 L HN 0.559 8.601 8.230 0.005 0.191 0.438 6 R N -1.991 118.514 120.500 0.008 0.000 2.115 6 R HA -0.519 3.825 4.340 0.006 0.000 0.239 6 R C 1.797 178.105 176.300 0.015 0.000 1.133 6 R CA 3.728 59.836 56.100 0.013 0.000 0.935 6 R CB -0.737 29.577 30.300 0.024 0.000 0.853 6 R HN -0.233 8.041 8.270 0.008 0.000 0.433 7 D N -1.853 118.559 120.400 0.021 0.000 2.170 7 D HA -0.359 4.291 4.640 0.016 0.000 0.193 7 D C 2.345 178.652 176.300 0.012 0.000 1.004 7 D CA 3.357 57.367 54.000 0.017 0.000 0.860 7 D CB -0.029 40.784 40.800 0.021 0.000 0.931 7 D HN 0.010 8.398 8.370 0.029 0.000 0.448 8 R N -1.300 119.206 120.500 0.010 0.000 2.075 8 R HA -0.264 4.080 4.340 0.007 0.000 0.232 8 R C 2.718 179.021 176.300 0.005 0.000 1.126 8 R CA 2.793 58.897 56.100 0.006 0.000 0.963 8 R CB -0.040 30.263 30.300 0.004 0.000 0.858 8 R HN -0.182 7.994 8.270 0.012 0.101 0.435 9 L N -1.393 119.833 121.223 0.004 0.000 1.970 9 L HA -0.270 4.071 4.340 0.002 0.000 0.212 9 L C 2.516 179.389 176.870 0.005 0.000 1.071 9 L CA 3.316 58.158 54.840 0.004 0.000 0.751 9 L CB -0.665 41.396 42.059 0.003 0.000 0.889 9 L HN 0.130 8.258 8.230 0.005 0.104 0.432 10 A N -5.815 117.009 122.820 0.006 0.000 2.411 10 A HA 0.059 4.382 4.320 0.005 0.000 0.251 10 A C 0.081 177.668 177.584 0.005 0.000 1.317 10 A CA -0.153 51.888 52.037 0.006 0.000 0.904 10 A CB -0.537 18.468 19.000 0.007 0.000 0.993 10 A HN -0.048 8.107 8.150 0.008 0.000 0.504 11 G N -1.590 107.213 108.800 0.005 0.000 2.848 11 G HA2 0.179 4.142 3.960 0.005 0.000 0.213 11 G HA3 0.179 4.252 3.960 0.006 -0.110 0.213 11 G C -0.033 174.869 174.900 0.003 0.000 1.101 11 G CA -0.760 44.343 45.100 0.005 0.000 0.778 11 G HN -0.520 7.599 8.290 0.005 0.174 0.536 12 L N 1.536 122.761 121.223 0.003 0.000 2.464 12 L HA 0.100 4.441 4.340 0.002 0.000 0.264 12 L C -1.707 175.164 176.870 0.001 0.000 1.199 12 L CA -0.992 53.849 54.840 0.002 0.000 0.818 12 L CB -0.110 41.950 42.059 0.002 0.000 1.102 12 L HN -0.635 7.597 8.230 0.003 0.000 0.473 13 P HA 0.269 4.689 4.420 -0.000 0.000 0.276 13 P C 0.084 177.384 177.300 -0.001 0.000 1.252 13 P CA -1.017 62.083 63.100 -0.000 0.000 0.802 13 P CB 0.983 32.682 31.700 -0.000 0.000 1.035 14 R N 1.093 121.592 120.500 -0.002 0.000 2.094 14 R HA -0.472 3.867 4.340 -0.003 0.000 0.239 14 R C 2.038 178.336 176.300 -0.003 0.000 1.137 14 R CA 4.302 60.400 56.100 -0.003 0.000 0.943 14 R CB -0.414 29.883 30.300 -0.005 0.000 0.850 14 R HN 0.500 8.769 8.270 -0.002 0.000 0.433 15 A N -0.967 121.851 122.820 -0.002 0.000 1.849 15 A HA -0.237 4.081 4.320 -0.002 0.000 0.216 15 A C 1.825 179.408 177.584 -0.001 0.000 1.225 15 A CA 3.083 55.119 52.037 -0.002 0.000 0.653 15 A CB -1.292 17.707 19.000 -0.002 0.000 0.844 15 A HN 0.202 8.351 8.150 -0.002 0.000 0.453 16 E N -1.243 118.956 120.200 -0.001 0.000 2.164 16 E HA -0.366 3.984 4.350 -0.000 0.000 0.206 16 E C 2.829 179.429 176.600 -0.001 0.000 1.032 16 E CA 3.299 59.698 56.400 -0.000 0.000 0.832 16 E CB -0.592 29.108 29.700 0.000 0.000 0.742 16 E HN 0.032 8.392 8.360 -0.001 0.000 0.460 17 R N -1.711 118.788 120.500 -0.001 0.000 2.082 17 R HA -0.327 4.013 4.340 0.000 0.000 0.234 17 R C 2.236 178.535 176.300 -0.001 0.000 1.136 17 R CA 3.454 59.554 56.100 -0.000 0.000 0.935 17 R CB -0.211 30.089 30.300 -0.000 0.000 0.842 17 R HN 0.184 8.376 8.270 -0.001 0.077 0.430 18 T N 1.176 115.729 114.554 -0.002 0.000 2.708 18 T HA -0.282 4.065 4.350 -0.004 0.000 0.266 18 T C 1.854 176.552 174.700 -0.005 0.000 1.037 18 T CA 4.552 66.650 62.100 -0.004 0.000 1.146 18 T CB -0.437 68.429 68.868 -0.004 0.000 0.865 18 T HN 0.572 8.632 8.240 -0.002 0.179 0.435 19 A N -0.668 122.151 122.820 -0.003 0.000 2.121 19 A HA -0.162 4.157 4.320 -0.003 0.000 0.218 19 A C 2.020 179.602 177.584 -0.002 0.000 1.154 19 A CA 2.765 54.801 52.037 -0.002 0.000 0.679 19 A CB -0.834 18.165 19.000 -0.001 0.000 0.795 19 A HN 0.653 8.683 8.150 -0.002 0.118 0.458 20 E N 0.339 120.538 120.200 -0.002 0.000 2.045 20 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 20 E C 2.038 178.637 176.600 -0.002 0.000 0.968 20 E CA 2.459 58.858 56.400 -0.001 0.000 0.813 20 E CB 0.228 29.928 29.700 -0.000 0.000 0.780 20 E HN -0.314 7.785 8.360 -0.002 0.260 0.455 21 L N 0.357 121.578 121.223 -0.003 0.000 2.079 21 L HA -0.381 3.957 4.340 -0.002 0.000 0.210 21 L C 2.010 178.874 176.870 -0.011 0.000 1.081 21 L CA 3.727 58.564 54.840 -0.005 0.000 0.752 21 L CB 0.089 42.146 42.059 -0.004 0.000 0.896 21 L HN 0.621 8.734 8.230 -0.002 0.115 0.433 22 V N -0.548 119.358 119.914 -0.013 0.000 2.219 22 V HA -0.679 3.422 4.120 -0.032 0.000 0.248 22 V C 1.355 177.443 176.094 -0.011 0.000 1.053 22 V CA 5.701 67.989 62.300 -0.019 0.000 1.009 22 V CB -0.221 31.594 31.823 -0.015 0.000 0.636 22 V HN 0.575 8.645 8.190 -0.010 0.114 0.445 23 R N -1.313 119.185 120.500 -0.004 0.000 2.119 23 R HA -0.409 3.934 4.340 0.004 0.000 0.246 23 R C 2.362 178.666 176.300 0.006 0.000 1.146 23 R CA 3.513 59.615 56.100 0.003 0.000 0.962 23 R CB -0.324 29.978 30.300 0.004 0.000 0.863 23 R HN -0.788 7.480 8.270 -0.003 0.000 0.442 24 L N 0.233 121.459 121.223 0.004 0.000 2.027 24 L HA -0.118 4.230 4.340 0.013 0.000 0.206 24 L C 1.865 178.741 176.870 0.011 0.000 1.074 24 L CA 3.131 57.976 54.840 0.009 0.000 0.745 24 L CB -0.018 42.045 42.059 0.006 0.000 0.898 24 L HN -0.335 7.815 8.230 0.001 0.080 0.433 25 V N 0.602 120.514 119.914 -0.003 0.000 2.282 25 V HA -0.691 3.428 4.120 -0.002 0.000 0.249 25 V C 2.012 178.107 176.094 0.003 0.000 1.057 25 V CA 5.125 67.416 62.300 -0.015 0.000 1.032 25 V CB -0.350 31.437 31.823 -0.060 0.000 0.645 25 V HN 0.826 8.819 8.190 -0.010 0.191 0.447 26 R N -0.729 119.773 120.500 0.003 0.000 2.096 26 R HA -0.390 3.959 4.340 0.015 0.000 0.229 26 R C 2.227 178.557 176.300 0.050 0.000 1.134 26 R CA 4.361 60.473 56.100 0.021 0.000 0.917 26 R CB -0.181 30.129 30.300 0.016 0.000 0.832 26 R HN 0.779 8.937 8.270 -0.005 0.110 0.430 27 T N -0.977 113.602 114.554 0.042 0.000 2.665 27 T HA -0.397 3.987 4.350 0.056 0.000 0.268 27 T C 2.071 176.811 174.700 0.067 0.000 1.035 27 T CA 3.709 65.839 62.100 0.050 0.000 1.151 27 T CB -0.951 67.937 68.868 0.033 0.000 0.862 27 T HN -0.218 8.040 8.240 0.029 0.000 0.438 28 S N 1.030 116.768 115.700 0.063 0.000 2.353 28 S HA -0.404 4.106 4.470 0.066 0.000 0.222 28 S C 2.111 176.797 174.600 0.143 0.000 1.035 28 S CA 3.484 61.733 58.200 0.080 0.000 1.025 28 S CB -0.100 63.139 63.200 0.064 0.000 0.902 28 S HN 0.612 8.825 8.310 0.047 0.125 0.440 29 T N 4.588 119.247 114.554 0.176 0.000 2.597 29 T HA -0.487 4.203 4.350 0.566 0.000 0.267 29 T C 1.921 176.846 174.700 0.374 0.000 1.053 29 T CA 4.627 66.942 62.100 0.358 0.000 1.165 29 T CB -0.245 68.725 68.868 0.169 0.000 0.863 29 T HN 0.391 8.562 8.240 0.112 0.136 0.427 30 A N -0.606 122.348 122.820 0.223 0.000 2.024 30 A HA -0.316 4.132 4.320 0.213 0.000 0.220 30 A C 2.164 179.832 177.584 0.141 0.000 1.164 30 A CA 2.917 55.062 52.037 0.180 0.000 0.643 30 A CB -0.987 18.092 19.000 0.132 0.000 0.806 30 A HN 0.114 8.364 8.150 0.166 0.000 0.451 31 T N 1.290 115.914 114.554 0.117 0.000 2.821 31 T HA -0.264 4.270 4.350 0.070 -0.142 0.267 31 T C 2.517 177.245 174.700 0.048 0.000 1.046 31 T CA 4.306 66.451 62.100 0.075 0.000 1.139 31 T CB -0.251 68.652 68.868 0.059 0.000 0.871 31 T HN -0.190 7.888 8.240 0.124 0.237 0.454 32 V N 2.078 122.020 119.914 0.047 0.000 2.469 32 V HA -0.355 3.738 4.120 -0.044 0.000 0.251 32 V C 0.751 176.777 176.094 -0.114 0.000 1.064 32 V CA 3.236 65.498 62.300 -0.063 0.000 1.066 32 V CB 0.030 31.758 31.823 -0.158 0.000 0.667 32 V HN -0.023 8.128 8.190 0.117 0.109 0.461 33 L N -3.098 118.093 121.223 -0.054 0.000 2.376 33 L HA -0.042 4.235 4.340 -0.106 0.000 0.219 33 L C 0.283 177.168 176.870 0.025 0.000 1.133 33 L CA 0.097 54.916 54.840 -0.036 0.000 0.816 33 L CB -0.414 41.658 42.059 0.021 0.000 0.933 33 L HN -0.731 7.377 8.230 0.022 0.135 0.449 34 G N -1.563 107.267 108.800 0.050 0.000 2.255 34 G HA2 -0.380 3.646 3.960 0.033 0.000 0.239 34 G HA3 -0.380 3.616 3.960 0.060 0.000 0.239 34 G C -1.334 173.661 174.900 0.158 0.000 1.083 34 G CA -0.050 45.091 45.100 0.069 0.000 0.826 34 G HN 0.089 8.188 8.290 0.041 0.216 0.493 35 H N -1.548 117.527 119.070 0.007 0.000 3.123 35 H HA 0.084 4.645 4.556 0.009 0.000 0.346 35 H C -2.090 173.250 175.328 0.021 0.000 1.138 35 H CA -0.666 55.389 56.048 0.013 0.000 1.273 35 H CB 3.822 33.593 29.762 0.014 0.000 1.926 35 H HN -0.507 7.856 8.280 0.137 0.000 0.524 36 D N 4.831 125.227 120.400 -0.006 0.000 2.767 36 D HA 0.146 4.813 4.640 0.045 0.000 0.241 36 D C -1.090 175.250 176.300 0.067 0.000 1.187 36 D CA 0.243 54.257 54.000 0.022 0.000 0.999 36 D CB -0.410 40.374 40.800 -0.027 0.000 1.042 36 D HN 0.275 8.532 8.370 -0.189 0.000 0.510 37 D N 0.210 120.683 120.400 0.121 0.000 2.421 37 D HA 0.352 5.043 4.640 0.085 0.000 0.254 37 D C -0.698 175.651 176.300 0.082 0.000 1.238 37 D CA -2.951 51.115 54.000 0.111 0.000 0.919 37 D CB 1.765 42.659 40.800 0.157 0.000 1.152 37 D HN -0.678 7.731 8.370 0.140 0.045 0.552 38 P HA 0.056 4.509 4.420 0.056 0.000 0.236 38 P C 0.505 177.830 177.300 0.042 0.000 1.177 38 P CA 0.595 63.724 63.100 0.049 0.000 0.773 38 P CB 0.434 32.156 31.700 0.037 0.000 0.878 39 K N -1.802 118.622 120.400 0.040 0.000 2.442 39 K HA -0.220 4.116 4.320 0.026 0.000 0.198 39 K C 0.395 177.012 176.600 0.029 0.000 1.044 39 K CA 1.484 57.790 56.287 0.031 0.000 0.948 39 K CB -0.512 32.005 32.500 0.029 0.000 0.762 39 K HN -0.429 7.926 8.250 0.046 -0.077 0.472 40 A N -1.705 121.138 122.820 0.039 0.000 2.532 40 A HA 0.067 4.402 4.320 0.024 0.000 0.273 40 A C -2.086 175.525 177.584 0.045 0.000 1.342 40 A CA -0.366 51.693 52.037 0.036 0.000 0.929 40 A CB 0.643 19.666 19.000 0.038 0.000 1.051 40 A HN -0.632 7.414 8.150 0.050 0.134 0.521 41 V N -2.749 117.187 119.914 0.038 0.000 3.098 41 V HA 0.126 4.267 4.120 0.034 0.000 0.294 41 V C -2.243 173.866 176.094 0.025 0.000 1.351 41 V CA -0.509 61.813 62.300 0.036 0.000 0.999 41 V CB 3.169 35.020 31.823 0.048 0.000 1.104 41 V HN -0.616 7.501 8.190 0.033 0.092 0.438 42 R N 3.952 124.464 120.500 0.020 0.000 2.592 42 R HA 0.200 4.549 4.340 0.014 0.000 0.439 42 R C -0.002 176.305 176.300 0.011 0.000 0.995 42 R CA -0.547 55.561 56.100 0.014 0.000 1.141 42 R CB 0.527 30.834 30.300 0.012 0.000 1.495 42 R HN 0.715 8.998 8.270 0.021 0.000 0.579 43 A N -1.985 120.841 122.820 0.009 0.000 1.699 43 A HA -0.381 3.932 4.320 -0.012 0.000 0.227 43 A C -0.500 177.091 177.584 0.012 0.000 0.493 43 A CA 2.035 54.073 52.037 0.000 0.000 1.113 43 A CB -1.922 17.078 19.000 -0.001 0.000 1.450 43 A HN 0.391 8.548 8.150 0.012 0.000 0.714 44 T N 1.180 115.746 114.554 0.019 0.000 3.332 44 T HA 0.095 4.471 4.350 0.043 0.000 0.246 44 T C -0.603 174.116 174.700 0.031 0.000 0.943 44 T CA 0.875 62.993 62.100 0.030 0.000 0.922 44 T CB -0.560 68.321 68.868 0.023 0.000 1.086 44 T HN 0.001 8.164 8.240 0.014 0.086 0.590 45 T N 3.456 118.031 114.554 0.035 0.000 2.934 45 T HA 0.335 4.692 4.350 0.012 0.000 0.283 45 T C -2.371 172.348 174.700 0.032 0.000 1.005 45 T CA -3.264 58.850 62.100 0.025 0.000 1.041 45 T CB 1.144 70.025 68.868 0.023 0.000 1.042 45 T HN -0.884 7.283 8.240 0.036 0.094 0.505 46 P HA 0.322 4.845 4.420 -0.095 -0.160 0.274 46 P C 0.654 177.868 177.300 -0.145 0.000 1.291 46 P CA -0.677 62.355 63.100 -0.112 0.000 0.815 46 P CB -0.268 31.335 31.700 -0.161 0.000 0.897 47 F N 5.154 125.031 119.950 -0.122 0.000 2.095 47 F HA -0.488 3.892 4.527 -0.244 0.000 0.298 47 F C 0.965 176.710 175.800 -0.092 0.000 1.104 47 F CA 3.701 61.564 58.000 -0.229 0.000 1.232 47 F CB -0.912 37.800 39.000 -0.479 0.000 0.987 47 F HN 0.070 8.441 8.300 0.119 0.000 0.475 48 K N 0.917 120.443 120.400 -1.456 0.000 2.074 48 K HA -0.366 3.692 4.320 -0.436 0.000 0.209 48 K C 2.146 178.579 176.600 -0.278 0.000 1.048 48 K CA 3.064 58.829 56.287 -0.870 0.000 0.926 48 K CB -0.683 31.160 32.500 -1.095 0.000 0.713 48 K HN 0.264 6.885 8.250 -2.715 0.000 0.444 49 E N -2.585 117.461 120.200 -0.257 0.000 2.072 49 E HA -0.221 4.067 4.350 -0.103 0.000 0.191 49 E C 1.726 178.333 176.600 0.012 0.000 0.985 49 E CA 2.398 58.736 56.400 -0.105 0.000 0.801 49 E CB -0.144 29.495 29.700 -0.102 0.000 0.750 49 E HN -0.159 7.892 8.360 -0.363 0.092 0.452 50 L N -4.010 117.266 121.223 0.089 0.000 2.089 50 L HA -0.298 4.136 4.340 0.156 0.000 0.213 50 L C 1.010 178.041 176.870 0.269 0.000 1.079 50 L CA 1.981 56.967 54.840 0.243 0.000 0.758 50 L CB 0.523 42.811 42.059 0.381 0.000 0.891 50 L HN -0.194 7.966 8.230 0.033 0.091 0.433 51 G N -4.677 104.294 108.800 0.285 0.000 2.468 51 G HA2 -0.227 3.776 3.960 0.072 0.000 0.143 51 G HA3 -0.227 3.755 3.960 0.037 0.000 0.143 51 G C -0.807 174.143 174.900 0.082 0.000 1.065 51 G CA -0.717 44.456 45.100 0.123 0.000 0.776 51 G HN -0.632 7.720 8.290 0.295 0.115 0.486 52 F N -0.824 119.180 119.950 0.090 0.000 2.458 52 F HA 0.231 4.814 4.527 0.094 0.000 0.336 52 F C -1.518 174.358 175.800 0.127 0.000 1.114 52 F CA -0.343 57.737 58.000 0.133 0.000 0.987 52 F CB 2.096 41.236 39.000 0.233 0.000 1.130 52 F HN -0.918 7.704 8.300 0.536 0.000 0.458 53 D N 3.113 123.637 120.400 0.206 0.000 2.714 53 D HA 0.155 4.913 4.640 0.197 0.000 0.136 53 D C -0.450 175.951 176.300 0.168 0.000 1.483 53 D CA 0.979 55.081 54.000 0.170 0.000 1.530 53 D CB 2.449 43.310 40.800 0.101 0.000 1.795 53 D HN 0.311 8.754 8.370 0.122 0.000 0.226 54 S N -2.240 113.520 115.700 0.100 0.000 3.429 54 S HA 0.123 4.657 4.470 0.108 0.000 0.237 54 S C 0.760 175.382 174.600 0.038 0.000 1.037 54 S CA 1.146 59.395 58.200 0.080 0.000 0.806 54 S CB 1.301 64.540 63.200 0.065 0.000 0.882 54 S HN 0.051 8.399 8.310 0.063 0.000 0.556 55 L N 1.757 122.985 121.223 0.008 0.000 1.994 55 L HA -0.380 3.955 4.340 -0.008 0.000 0.208 55 L C 1.600 178.436 176.870 -0.056 0.000 1.071 55 L CA 3.840 58.668 54.840 -0.019 0.000 0.745 55 L CB -0.329 41.715 42.059 -0.025 0.000 0.892 55 L HN -0.059 8.178 8.230 0.011 0.000 0.431 56 A N -3.000 119.751 122.820 -0.114 0.000 2.066 56 A HA -0.250 3.916 4.320 -0.257 0.000 0.218 56 A C 1.624 179.055 177.584 -0.255 0.000 1.157 56 A CA 2.736 54.600 52.037 -0.288 0.000 0.670 56 A CB -1.236 17.494 19.000 -0.451 0.000 0.804 56 A HN 0.250 8.345 8.150 -0.092 0.000 0.453 57 A N -2.666 120.154 122.820 -0.001 0.000 2.016 57 A HA -0.189 4.427 4.320 0.493 0.000 0.217 57 A C 1.790 179.455 177.584 0.135 0.000 1.162 57 A CA 2.456 54.618 52.037 0.210 0.000 0.662 57 A CB -0.334 18.791 19.000 0.210 0.000 0.812 57 A HN 0.142 8.150 8.150 0.010 0.147 0.450 58 V N 0.092 120.040 119.914 0.058 0.000 2.500 58 V HA -0.474 3.676 4.120 0.049 0.000 0.243 58 V C 1.315 177.427 176.094 0.031 0.000 1.039 58 V CA 3.509 65.833 62.300 0.040 0.000 1.053 58 V CB 0.322 32.158 31.823 0.022 0.000 0.695 58 V HN 0.416 8.397 8.190 0.029 0.226 0.463 59 R N -0.601 119.901 120.500 0.002 0.000 2.117 59 R HA -0.285 4.237 4.340 -0.002 -0.183 0.243 59 R C 2.720 179.037 176.300 0.028 0.000 1.143 59 R CA 3.705 59.801 56.100 -0.007 0.000 0.968 59 R CB -0.304 29.964 30.300 -0.052 0.000 0.863 59 R HN 0.485 8.623 8.270 -0.020 0.120 0.444 60 L N -1.308 119.960 121.223 0.075 0.000 2.044 60 L HA -0.147 4.267 4.340 0.124 0.000 0.205 60 L C 1.195 178.127 176.870 0.104 0.000 1.075 60 L CA 2.989 57.921 54.840 0.154 0.000 0.747 60 L CB -0.122 42.180 42.059 0.405 0.000 0.903 60 L HN -0.659 7.609 8.230 0.073 0.006 0.435 61 R N -0.737 119.819 120.500 0.093 0.000 2.127 61 R HA -0.441 3.924 4.340 0.043 0.000 0.238 61 R C 2.324 178.644 176.300 0.034 0.000 1.134 61 R CA 3.323 59.453 56.100 0.050 0.000 0.975 61 R CB -0.645 29.676 30.300 0.035 0.000 0.865 61 R HN -0.541 7.742 8.270 0.113 0.055 0.447 62 N N -0.874 117.846 118.700 0.033 0.000 2.142 62 N HA -0.296 4.455 4.740 0.018 0.000 0.186 62 N C 1.844 177.367 175.510 0.022 0.000 1.023 62 N CA 2.902 55.965 53.050 0.022 0.000 0.852 62 N CB -0.309 38.188 38.487 0.016 0.000 0.998 62 N HN 0.350 8.543 8.380 0.038 0.211 0.424 63 L N -0.603 120.637 121.223 0.030 0.000 2.072 63 L HA -0.210 4.142 4.340 0.020 0.000 0.205 63 L C 1.458 178.344 176.870 0.027 0.000 1.079 63 L CA 2.465 57.322 54.840 0.028 0.000 0.752 63 L CB 0.183 42.263 42.059 0.035 0.000 0.906 63 L HN -0.822 7.342 8.230 0.038 0.089 0.436 64 L N -1.997 119.245 121.223 0.032 0.000 2.349 64 L HA -0.459 3.894 4.340 0.021 0.000 0.220 64 L C 2.387 179.268 176.870 0.018 0.000 1.130 64 L CA 2.940 57.794 54.840 0.023 0.000 0.791 64 L CB -1.303 40.769 42.059 0.021 0.000 0.918 64 L HN 0.932 9.063 8.230 0.043 0.125 0.444 65 N N 0.852 119.563 118.700 0.018 0.000 2.166 65 N HA -0.241 4.687 4.740 0.016 -0.178 0.186 65 N C 0.888 176.406 175.510 0.014 0.000 1.019 65 N CA 3.059 56.119 53.050 0.016 0.000 0.856 65 N CB -0.070 38.426 38.487 0.014 0.000 0.993 65 N HN -0.313 7.900 8.380 0.021 0.179 0.426 66 A N -2.698 120.130 122.820 0.013 0.000 2.302 66 A HA 0.123 4.449 4.320 0.009 0.000 0.219 66 A C -0.455 177.135 177.584 0.010 0.000 1.243 66 A CA 0.630 52.673 52.037 0.010 0.000 0.856 66 A CB -0.745 18.261 19.000 0.009 0.000 0.893 66 A HN 0.046 8.082 8.150 0.014 0.123 0.491 67 A N -2.272 120.555 122.820 0.012 0.000 2.508 67 A HA 0.448 4.772 4.320 0.008 0.000 0.250 67 A C 0.112 177.703 177.584 0.011 0.000 1.208 67 A CA 0.520 52.563 52.037 0.010 0.000 0.960 67 A CB 1.493 20.499 19.000 0.010 0.000 1.099 67 A HN -0.072 7.855 8.150 0.013 0.231 0.542 68 T N -4.739 109.824 114.554 0.014 0.000 3.507 68 T HA 0.066 4.426 4.350 0.017 0.000 0.280 68 T C 0.387 175.097 174.700 0.017 0.000 0.976 68 T CA 0.342 62.453 62.100 0.018 0.000 1.096 68 T CB 3.190 72.073 68.868 0.024 0.000 1.168 68 T HN -0.610 7.531 8.240 0.014 0.107 0.463 69 G N 1.738 110.548 108.800 0.016 0.000 2.336 69 G HA2 -0.166 3.822 3.960 0.012 0.000 0.194 69 G HA3 -0.166 3.803 3.960 0.014 0.000 0.194 69 G C -1.275 173.635 174.900 0.015 0.000 0.999 69 G CA 0.077 45.186 45.100 0.014 0.000 0.669 69 G HN -0.064 8.137 8.290 0.016 0.098 0.482 70 L N -4.728 116.507 121.223 0.019 0.000 2.585 70 L HA 0.507 4.857 4.340 0.017 0.000 0.260 70 L C -1.015 175.866 176.870 0.018 0.000 1.085 70 L CA -2.347 52.505 54.840 0.020 0.000 0.913 70 L CB 1.710 43.785 42.059 0.026 0.000 1.638 70 L HN -1.126 7.062 8.230 0.022 0.056 0.531 71 R N -1.449 119.060 120.500 0.017 0.000 2.362 71 R HA 0.073 4.421 4.340 0.012 0.000 0.227 71 R C -1.169 175.136 176.300 0.009 0.000 0.905 71 R CA -0.479 55.628 56.100 0.012 0.000 1.067 71 R CB 0.349 30.654 30.300 0.009 0.000 1.078 71 R HN 0.254 8.535 8.270 0.018 0.000 0.516 72 L N -5.391 115.841 121.223 0.016 0.000 0.597 72 L HA -0.274 4.089 4.340 0.039 0.000 0.356 72 L C -2.262 174.601 176.870 -0.011 0.000 1.000 72 L CA -0.510 54.336 54.840 0.009 0.000 1.223 72 L CB -0.887 41.164 42.059 -0.012 0.000 0.012 72 L HN -0.465 7.719 8.230 0.025 0.061 0.096 73 P HA 0.149 4.558 4.420 -0.018 0.000 0.275 73 P C 0.651 177.890 177.300 -0.101 0.000 1.227 73 P CA -0.841 62.227 63.100 -0.053 0.000 0.781 73 P CB 0.633 32.317 31.700 -0.026 0.000 0.906 74 S N 1.444 117.101 115.700 -0.072 0.000 2.469 74 S HA -0.275 4.167 4.470 -0.046 0.000 0.238 74 S C 0.846 175.386 174.600 -0.099 0.000 0.998 74 S CA 3.139 61.297 58.200 -0.070 0.000 0.957 74 S CB -0.309 62.850 63.200 -0.067 0.000 0.764 74 S HN 0.416 8.694 8.310 -0.053 0.000 0.514 75 T N -2.775 111.695 114.554 -0.141 0.000 3.081 75 T HA 0.072 4.350 4.350 -0.120 0.000 0.250 75 T C 0.998 175.568 174.700 -0.217 0.000 1.100 75 T CA 0.752 62.768 62.100 -0.140 0.000 1.038 75 T CB -0.177 68.621 68.868 -0.117 0.000 0.962 75 T HN -0.209 7.912 8.240 -0.130 0.041 0.516 76 L N 0.855 121.853 121.223 -0.374 0.000 2.051 76 L HA -0.253 3.374 4.340 -1.188 0.000 0.214 76 L C 0.449 177.146 176.870 -0.289 0.000 1.076 76 L CA 3.496 57.983 54.840 -0.587 0.000 0.758 76 L CB -0.591 41.199 42.059 -0.448 0.000 0.890 76 L HN -0.064 7.784 8.230 -0.293 0.206 0.433 77 V N -3.522 116.284 119.914 -0.180 0.000 3.219 77 V HA -0.165 3.663 4.120 -0.486 0.000 0.377 77 V C -1.210 174.557 176.094 -0.546 0.000 1.275 77 V CA 1.089 63.189 62.300 -0.333 0.000 1.366 77 V CB -1.203 30.598 31.823 -0.036 0.000 1.282 77 V HN -0.598 7.530 8.190 -0.108 -0.003 0.487 78 F N -0.702 118.869 119.950 -0.632 0.000 2.533 78 F HA 0.028 4.242 4.527 -0.523 0.000 0.313 78 F C -0.470 175.135 175.800 -0.325 0.000 0.834 78 F CA 1.562 59.292 58.000 -0.449 0.000 1.061 78 F CB 3.186 42.066 39.000 -0.199 0.000 0.915 78 F HN -0.136 7.813 8.300 -0.308 0.166 0.693 79 D N -2.101 118.278 120.400 -0.034 0.000 2.333 79 D HA -0.020 4.695 4.640 0.125 0.000 0.208 79 D C 0.122 176.462 176.300 0.066 0.000 0.984 79 D CA 0.999 55.051 54.000 0.086 0.000 0.873 79 D CB 1.445 42.397 40.800 0.253 0.000 0.935 79 D HN 0.066 8.386 8.370 -0.082 0.000 0.521 80 H N 0.446 119.415 119.070 -0.167 0.000 2.705 80 H HA 0.264 4.834 4.556 0.024 0.000 0.291 80 H C -1.372 173.874 175.328 -0.138 0.000 1.085 80 H CA -3.486 52.484 56.048 -0.130 0.000 1.357 80 H CB 0.261 29.908 29.762 -0.192 0.000 1.419 80 H HN -0.716 7.343 8.280 -0.311 0.034 0.462 81 P HA -0.040 4.690 4.420 0.517 0.000 0.222 81 P C -0.960 176.588 177.300 0.413 0.000 1.153 81 P CA 0.993 64.287 63.100 0.323 0.000 0.798 81 P CB 1.232 33.045 31.700 0.189 0.000 0.796 82 N N -4.036 114.940 118.700 0.460 0.000 2.853 82 N HA 0.527 5.629 4.740 0.350 -0.152 0.258 82 N C 0.222 175.812 175.510 0.134 0.000 1.444 82 N CA -1.119 52.122 53.050 0.319 0.000 0.837 82 N CB 3.067 41.637 38.487 0.138 0.000 1.489 82 N HN -0.860 7.777 8.380 0.453 0.014 0.529 83 A N 0.022 122.819 122.820 -0.039 0.000 1.877 83 A HA -0.289 3.736 4.320 -0.491 0.000 0.216 83 A C 1.571 179.068 177.584 -0.145 0.000 1.186 83 A CA 3.594 55.501 52.037 -0.216 0.000 0.620 83 A CB -0.412 18.520 19.000 -0.114 0.000 0.822 83 A HN 0.587 8.750 8.150 0.022 0.000 0.443 84 S N -1.519 114.153 115.700 -0.047 0.000 2.421 84 S HA -0.468 3.988 4.470 -0.024 0.000 0.239 84 S C 1.686 176.278 174.600 -0.013 0.000 1.054 84 S CA 3.972 62.160 58.200 -0.019 0.000 1.035 84 S CB -0.235 62.971 63.200 0.009 0.000 0.840 84 S HN 0.038 8.196 8.310 -0.018 0.141 0.475 85 A N 0.136 122.953 122.820 -0.005 0.000 1.855 85 A HA -0.109 4.248 4.320 0.063 0.000 0.213 85 A C 1.712 179.305 177.584 0.016 0.000 1.195 85 A CA 2.660 54.727 52.037 0.050 0.000 0.610 85 A CB -0.599 18.492 19.000 0.152 0.000 0.837 85 A HN -0.561 7.442 8.150 -0.001 0.147 0.444 86 V N -0.151 119.643 119.914 -0.200 0.000 2.278 86 V HA -0.553 3.489 4.120 -0.131 0.000 0.251 86 V C 1.821 177.885 176.094 -0.051 0.000 1.062 86 V CA 3.605 65.768 62.300 -0.228 0.000 1.038 86 V CB -1.157 30.352 31.823 -0.523 0.000 0.646 86 V HN -0.675 7.205 8.190 -0.403 0.068 0.447 87 A N -1.478 121.304 122.820 -0.064 0.000 1.927 87 A HA -0.407 3.899 4.320 -0.023 0.000 0.220 87 A C 1.919 179.511 177.584 0.013 0.000 1.185 87 A CA 3.221 55.245 52.037 -0.022 0.000 0.639 87 A CB -0.818 18.167 19.000 -0.025 0.000 0.820 87 A HN 0.435 8.531 8.150 -0.100 -0.007 0.451 88 G N -1.235 107.582 108.800 0.027 0.000 2.505 88 G HA2 -0.270 3.691 3.960 0.002 0.000 0.214 88 G HA3 -0.270 3.701 3.960 0.015 -0.003 0.214 88 G C 0.927 175.856 174.900 0.049 0.000 1.237 88 G CA 1.594 46.708 45.100 0.023 0.000 0.802 88 G HN -0.097 8.090 8.290 0.024 0.117 0.549 89 F N 3.307 123.240 119.950 -0.028 0.000 2.111 89 F HA -0.407 4.114 4.527 -0.009 0.000 0.300 89 F C 2.237 178.025 175.800 -0.020 0.000 1.088 89 F CA 3.554 61.543 58.000 -0.019 0.000 1.243 89 F CB 0.194 39.184 39.000 -0.017 0.000 0.996 89 F HN -0.348 8.108 8.300 0.260 0.000 0.483 90 L N -2.728 118.606 121.223 0.186 0.000 2.072 90 L HA -0.394 4.019 4.340 0.121 0.000 0.205 90 L C 1.964 178.868 176.870 0.056 0.000 1.079 90 L CA 3.069 57.969 54.840 0.100 0.000 0.752 90 L CB -0.921 41.167 42.059 0.049 0.000 0.906 90 L HN 0.361 8.680 8.230 0.157 0.006 0.436 91 D N -0.444 119.976 120.400 0.035 0.000 2.104 91 D HA -0.414 4.232 4.640 0.011 0.000 0.194 91 D C 1.943 178.243 176.300 0.000 0.000 0.994 91 D CA 3.389 57.396 54.000 0.011 0.000 0.830 91 D CB -0.167 40.633 40.800 -0.001 0.000 0.959 91 D HN -0.043 8.151 8.370 0.038 0.199 0.452 92 A N -1.417 121.393 122.820 -0.017 0.000 1.978 92 A HA -0.184 4.110 4.320 -0.043 0.000 0.220 92 A C 2.104 179.679 177.584 -0.015 0.000 1.170 92 A CA 2.793 54.803 52.037 -0.044 0.000 0.636 92 A CB -0.671 18.256 19.000 -0.121 0.000 0.810 92 A HN 0.406 8.432 8.150 -0.020 0.113 0.448 93 E N -3.453 116.761 120.200 0.022 0.000 2.285 93 E HA -0.121 4.248 4.350 0.031 0.000 0.194 93 E C 0.905 177.520 176.600 0.025 0.000 0.997 93 E CA 1.296 57.720 56.400 0.040 0.000 0.845 93 E CB 0.228 29.977 29.700 0.082 0.000 0.782 93 E HN -0.391 7.865 8.360 0.043 0.130 0.491 94 L N -1.965 119.269 121.223 0.019 0.000 2.307 94 L HA -0.067 4.282 4.340 0.015 0.000 0.211 94 L C 1.256 178.129 176.870 0.006 0.000 1.099 94 L CA 1.031 55.879 54.840 0.013 0.000 0.816 94 L CB 0.777 42.843 42.059 0.012 0.000 0.952 94 L HN -0.394 7.680 8.230 0.019 0.168 0.455 95 G N 0.000 108.800 108.800 0.000 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 95 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 95 G HN 0.000 8.090 8.290 -0.001 0.199 0.925