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 1j7o_2_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKM 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 A HA 0.000 4.313 4.320 -0.011 0.000 0.000 1 A C 0.000 177.582 177.584 -0.003 0.000 0.000 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 2 D N 3.126 123.524 120.400 -0.003 0.000 2.325 2 D HA 0.068 4.713 4.640 0.009 0.000 0.251 2 D C -0.445 175.858 176.300 0.005 0.000 1.196 2 D CA 0.020 54.023 54.000 0.005 0.000 0.866 2 D CB 0.653 41.458 40.800 0.008 0.000 1.101 2 D HN -0.031 8.335 8.370 -0.007 0.000 0.476 3 Q N 1.286 121.093 119.800 0.012 0.000 2.241 3 Q HA 0.221 4.563 4.340 0.003 0.000 0.254 3 Q C -0.480 175.540 176.000 0.034 0.000 0.917 3 Q CA -0.916 54.895 55.803 0.014 0.000 0.919 3 Q CB 1.200 29.946 28.738 0.012 0.000 1.237 3 Q HN 0.278 8.556 8.270 0.014 0.000 0.434 4 L N 3.300 124.549 121.223 0.042 0.000 2.416 4 L HA 0.098 4.732 4.340 0.110 -0.228 0.272 4 L C 1.147 178.067 176.870 0.085 0.000 1.161 4 L CA -0.547 54.347 54.840 0.089 0.000 0.845 4 L CB 0.055 42.180 42.059 0.109 0.000 1.119 4 L HN 0.149 8.392 8.230 0.022 0.000 0.464 5 T N -0.155 114.455 114.554 0.093 0.000 2.824 5 T HA 0.130 4.515 4.350 0.058 0.000 0.277 5 T C 0.660 175.411 174.700 0.084 0.000 0.975 5 T CA -1.829 60.314 62.100 0.071 0.000 0.966 5 T CB 2.550 71.451 68.868 0.055 0.000 1.054 5 T HN -0.191 8.307 8.240 0.108 -0.193 0.533 6 E N 0.801 121.041 120.200 0.067 0.000 2.118 6 E HA -0.336 4.067 4.350 0.090 0.000 0.195 6 E C 2.134 178.777 176.600 0.071 0.000 0.992 6 E CA 3.533 59.976 56.400 0.072 0.000 0.804 6 E CB -0.263 29.468 29.700 0.052 0.000 0.741 6 E HN 0.572 8.964 8.360 0.053 0.000 0.458 7 E N -0.538 119.692 120.200 0.051 0.000 2.015 7 E HA -0.311 4.053 4.350 0.024 0.000 0.191 7 E C 2.401 179.017 176.600 0.027 0.000 0.991 7 E CA 2.865 59.282 56.400 0.029 0.000 0.802 7 E CB -0.350 29.358 29.700 0.013 0.000 0.759 7 E HN -0.515 7.862 8.360 0.046 0.011 0.447 8 Q N -0.830 118.998 119.800 0.047 0.000 2.133 8 Q HA -0.341 3.937 4.340 -0.104 0.000 0.208 8 Q C 2.867 178.963 176.000 0.160 0.000 0.991 8 Q CA 3.082 58.914 55.803 0.047 0.000 0.867 8 Q CB -0.003 28.844 28.738 0.182 0.000 0.911 8 Q HN -0.487 7.817 8.270 0.057 0.000 0.417 9 I N -0.824 119.901 120.570 0.259 0.000 2.179 9 I HA -0.558 3.962 4.170 0.582 0.000 0.242 9 I C 1.482 177.768 176.117 0.282 0.000 1.088 9 I CA 3.621 65.143 61.300 0.369 0.000 1.357 9 I CB -0.381 37.782 38.000 0.272 0.000 1.051 9 I HN 0.061 8.384 8.210 0.193 0.003 0.409 10 A N 0.018 122.923 122.820 0.142 0.000 1.892 10 A HA -0.475 3.887 4.320 0.070 0.000 0.218 10 A C 1.975 179.586 177.584 0.045 0.000 1.188 10 A CA 3.576 55.657 52.037 0.073 0.000 0.631 10 A CB -1.054 17.963 19.000 0.029 0.000 0.822 10 A HN -0.063 8.092 8.150 0.119 0.066 0.447 11 E N -0.821 119.352 120.200 -0.045 0.000 2.058 11 E HA -0.408 3.890 4.350 -0.088 0.000 0.194 11 E C 2.680 179.228 176.600 -0.087 0.000 0.997 11 E CA 2.922 59.227 56.400 -0.158 0.000 0.801 11 E CB -0.090 29.384 29.700 -0.377 0.000 0.746 11 E HN -0.191 8.137 8.360 -0.054 0.000 0.450 12 F N -1.704 118.379 119.950 0.222 0.000 2.186 12 F HA -0.282 4.506 4.527 0.435 0.000 0.299 12 F C 1.954 178.006 175.800 0.420 0.000 1.090 12 F CA 2.907 61.138 58.000 0.384 0.000 1.307 12 F CB -0.523 38.693 39.000 0.360 0.000 1.019 12 F HN -0.266 7.944 8.300 -0.149 0.000 0.489 13 K N 0.293 120.954 120.400 0.435 0.000 2.063 13 K HA -0.444 4.032 4.320 0.260 0.000 0.208 13 K C 2.219 178.906 176.600 0.145 0.000 1.048 13 K CA 3.924 60.331 56.287 0.200 0.000 0.928 13 K CB -0.231 32.230 32.500 -0.066 0.000 0.713 13 K HN 0.515 8.798 8.250 0.385 0.197 0.442 14 E N -1.975 118.288 120.200 0.104 0.000 2.077 14 E HA -0.275 4.086 4.350 0.018 0.000 0.193 14 E C 2.391 179.037 176.600 0.077 0.000 0.989 14 E CA 2.743 59.175 56.400 0.053 0.000 0.800 14 E CB -0.424 29.292 29.700 0.026 0.000 0.746 14 E HN -0.071 8.350 8.360 0.102 0.000 0.452 15 A N -0.488 122.439 122.820 0.178 0.000 1.933 15 A HA -0.214 4.219 4.320 0.188 0.000 0.218 15 A C 1.986 179.577 177.584 0.012 0.000 1.175 15 A CA 2.887 55.072 52.037 0.246 0.000 0.628 15 A CB -0.775 18.560 19.000 0.558 0.000 0.814 15 A HN -0.249 7.948 8.150 0.229 0.091 0.444 16 F N -0.188 119.511 119.950 -0.419 0.000 2.095 16 F HA -0.428 2.974 4.527 -1.874 0.000 0.298 16 F C 1.179 176.806 175.800 -0.289 0.000 1.104 16 F CA 2.740 60.213 58.000 -0.879 0.000 1.232 16 F CB 0.178 38.889 39.000 -0.481 0.000 0.987 16 F HN 0.430 8.628 8.300 0.153 0.193 0.475 17 S N -1.035 114.497 115.700 -0.280 0.000 2.382 17 S HA -0.328 3.859 4.470 -0.471 0.000 0.228 17 S C 1.479 175.919 174.600 -0.266 0.000 1.027 17 S CA 3.274 61.290 58.200 -0.306 0.000 0.991 17 S CB -0.492 62.642 63.200 -0.110 0.000 0.823 17 S HN -0.423 7.874 8.310 -0.021 0.000 0.469 18 L N -1.733 119.388 121.223 -0.170 0.000 2.043 18 L HA -0.309 3.928 4.340 -0.173 0.000 0.212 18 L C 1.332 178.035 176.870 -0.278 0.000 1.075 18 L CA 2.469 57.196 54.840 -0.189 0.000 0.752 18 L CB -0.376 41.590 42.059 -0.155 0.000 0.891 18 L HN -0.523 7.549 8.230 -0.110 0.092 0.432 19 F N -6.534 113.230 119.950 -0.310 0.000 2.259 19 F HA -0.216 4.221 4.527 -0.151 0.000 0.298 19 F C 1.071 176.680 175.800 -0.318 0.000 1.088 19 F CA 1.746 59.586 58.000 -0.265 0.000 1.358 19 F CB 0.542 39.383 39.000 -0.265 0.000 1.040 19 F HN -1.036 7.188 8.300 0.021 0.089 0.505 20 D N -1.434 118.774 120.400 -0.320 0.000 2.608 20 D HA 0.030 4.542 4.640 -0.214 0.000 0.224 20 D C 0.785 176.975 176.300 -0.184 0.000 1.123 20 D CA -1.369 52.448 54.000 -0.304 0.000 1.030 20 D CB -1.542 38.961 40.800 -0.494 0.000 1.093 20 D HN -0.470 7.496 8.370 -0.460 0.128 0.497 21 K N 4.668 124.990 120.400 -0.130 0.000 2.211 21 K HA -0.224 4.028 4.320 -0.114 0.000 0.203 21 K C 0.566 177.121 176.600 -0.074 0.000 1.050 21 K CA 2.423 58.648 56.287 -0.102 0.000 0.945 21 K CB 0.205 32.653 32.500 -0.087 0.000 0.732 21 K HN -0.188 7.950 8.250 -0.112 0.045 0.451 22 D N -5.515 114.848 120.400 -0.062 0.000 2.349 22 D HA -0.020 4.598 4.640 -0.036 0.000 0.215 22 D C 0.713 176.991 176.300 -0.037 0.000 1.016 22 D CA -0.713 53.263 54.000 -0.039 0.000 0.870 22 D CB -0.498 40.288 40.800 -0.023 0.000 0.917 22 D HN -0.657 7.796 8.370 -0.065 -0.123 0.524 23 G N -0.469 108.298 108.800 -0.056 0.000 2.160 23 G HA2 -0.333 3.681 3.960 -0.062 0.000 0.251 23 G HA3 -0.333 3.608 3.960 -0.031 0.000 0.251 23 G C 0.616 175.512 174.900 -0.006 0.000 1.008 23 G CA 1.053 46.129 45.100 -0.041 0.000 0.724 23 G HN -0.577 7.548 8.290 -0.084 0.115 0.514 24 D N 0.462 120.862 120.400 -0.001 0.000 2.349 24 D HA -0.084 4.576 4.640 0.033 0.000 0.224 24 D C 1.634 177.983 176.300 0.082 0.000 1.029 24 D CA -0.908 53.112 54.000 0.034 0.000 0.879 24 D CB -0.226 40.592 40.800 0.030 0.000 0.906 24 D HN -0.014 8.914 8.370 -0.022 -0.572 0.528 25 G N 0.150 109.013 108.800 0.105 0.000 2.166 25 G HA2 -0.441 3.802 3.960 0.431 0.000 0.260 25 G HA3 -0.441 3.676 3.960 0.262 0.000 0.260 25 G C -1.257 173.869 174.900 0.376 0.000 0.986 25 G CA 0.759 46.035 45.100 0.295 0.000 0.683 25 G HN 0.628 9.566 8.290 0.032 -0.629 0.527 26 T N -2.530 112.150 114.554 0.210 0.000 2.879 26 T HA 0.467 5.082 4.350 0.280 -0.097 0.290 26 T C -0.948 173.829 174.700 0.129 0.000 0.993 26 T CA -1.534 60.685 62.100 0.199 0.000 0.975 26 T CB 2.494 71.434 68.868 0.121 0.000 0.981 26 T HN -0.124 8.677 8.240 0.108 -0.495 0.439 27 I N 8.005 128.675 120.570 0.167 0.000 2.336 27 I HA 0.394 4.799 4.170 0.057 -0.201 0.292 27 I C -0.207 175.971 176.117 0.102 0.000 0.991 27 I CA -1.204 60.160 61.300 0.107 0.000 1.227 27 I CB 1.605 39.683 38.000 0.130 0.000 1.366 27 I HN 1.151 9.403 8.210 0.255 0.111 0.466 28 T N 3.971 118.575 114.554 0.083 0.000 2.893 28 T HA 0.458 4.848 4.350 0.067 0.000 0.279 28 T C 1.417 176.163 174.700 0.077 0.000 0.991 28 T CA -2.202 59.940 62.100 0.070 0.000 0.950 28 T CB 2.306 71.205 68.868 0.053 0.000 1.223 28 T HN -0.179 8.262 8.240 0.075 -0.156 0.585 29 T N -0.568 114.024 114.554 0.063 0.000 2.812 29 T HA -0.312 4.082 4.350 0.074 0.000 0.264 29 T C 1.751 176.493 174.700 0.070 0.000 1.042 29 T CA 3.984 66.123 62.100 0.065 0.000 1.140 29 T CB -0.473 68.423 68.868 0.047 0.000 0.870 29 T HN 0.492 8.763 8.240 0.052 0.000 0.445 30 K N -0.324 120.109 120.400 0.055 0.000 2.103 30 K HA -0.274 4.072 4.320 0.043 0.000 0.207 30 K C 2.375 179.009 176.600 0.057 0.000 1.048 30 K CA 3.220 59.535 56.287 0.046 0.000 0.930 30 K CB -0.828 31.691 32.500 0.032 0.000 0.716 30 K HN 0.205 8.484 8.250 0.048 0.000 0.444 31 E N -0.311 119.933 120.200 0.073 0.000 2.107 31 E HA -0.195 4.180 4.350 0.042 0.000 0.191 31 E C 2.306 179.010 176.600 0.173 0.000 0.982 31 E CA 2.444 58.897 56.400 0.088 0.000 0.809 31 E CB -0.070 29.685 29.700 0.092 0.000 0.756 31 E HN -0.676 7.720 8.360 0.072 0.007 0.459 32 L N -0.866 120.494 121.223 0.228 0.000 2.083 32 L HA -0.358 4.362 4.340 0.633 0.000 0.209 32 L C 2.244 179.249 176.870 0.225 0.000 1.083 32 L CA 2.893 57.933 54.840 0.333 0.000 0.752 32 L CB -0.315 41.867 42.059 0.206 0.000 0.899 32 L HN -0.503 7.748 8.230 0.170 0.081 0.433 33 G N -2.186 106.692 108.800 0.129 0.000 2.404 33 G HA2 -0.315 3.699 3.960 0.090 0.000 0.215 33 G HA3 -0.315 3.683 3.960 0.063 0.000 0.215 33 G C 0.967 175.900 174.900 0.056 0.000 1.174 33 G CA 2.293 47.443 45.100 0.084 0.000 0.780 33 G HN 0.267 8.613 8.290 0.113 0.012 0.537 34 T N 5.192 119.768 114.554 0.036 0.000 2.607 34 T HA -0.461 3.884 4.350 -0.007 0.000 0.267 34 T C 2.066 176.740 174.700 -0.044 0.000 1.049 34 T CA 5.318 67.412 62.100 -0.009 0.000 1.162 34 T CB -0.263 68.588 68.868 -0.027 0.000 0.863 34 T HN -0.437 7.832 8.240 0.048 0.000 0.424 35 V N 1.337 121.197 119.914 -0.091 0.000 2.237 35 V HA -0.588 3.391 4.120 -0.236 0.000 0.245 35 V C 1.512 177.574 176.094 -0.053 0.000 1.046 35 V CA 4.594 66.764 62.300 -0.217 0.000 1.007 35 V CB -0.181 31.223 31.823 -0.699 0.000 0.638 35 V HN -0.316 7.838 8.190 -0.060 0.000 0.445 36 M N -1.536 118.116 119.600 0.088 0.000 2.143 36 M HA -0.511 4.055 4.480 0.142 0.000 0.258 36 M C 2.387 178.722 176.300 0.057 0.000 1.071 36 M CA 4.063 59.435 55.300 0.120 0.000 1.088 36 M CB -0.418 32.275 32.600 0.156 0.000 1.360 36 M HN -0.195 8.195 8.290 0.168 0.000 0.404 37 R N -2.623 117.899 120.500 0.035 0.000 2.115 37 R HA -0.065 4.515 4.340 0.025 -0.224 0.230 37 R C 3.428 179.729 176.300 0.003 0.000 1.111 37 R CA 2.031 58.142 56.100 0.018 0.000 0.976 37 R CB -0.979 29.328 30.300 0.012 0.000 0.870 37 R HN 0.515 8.685 8.270 0.038 0.122 0.445 38 S N 0.664 116.355 115.700 -0.016 0.000 2.383 38 S HA -0.156 4.300 4.470 -0.024 0.000 0.227 38 S C 1.202 175.793 174.600 -0.013 0.000 1.026 38 S CA 2.779 60.961 58.200 -0.029 0.000 0.981 38 S CB -0.196 62.965 63.200 -0.064 0.000 0.818 38 S HN -0.286 7.876 8.310 -0.025 0.133 0.472 39 L N -1.841 119.382 121.223 0.001 0.000 2.610 39 L HA -0.006 4.341 4.340 0.013 0.000 0.232 39 L C 0.146 177.031 176.870 0.025 0.000 1.149 39 L CA 0.442 55.295 54.840 0.021 0.000 0.872 39 L CB 0.099 42.189 42.059 0.052 0.000 0.992 39 L HN -0.266 7.858 8.230 0.003 0.107 0.447 40 G N -2.634 106.177 108.800 0.020 0.000 2.157 40 G HA2 -0.410 3.559 3.960 0.014 0.000 0.239 40 G HA3 -0.410 3.562 3.960 0.019 0.000 0.239 40 G C -0.593 174.322 174.900 0.026 0.000 0.982 40 G CA -0.404 44.708 45.100 0.019 0.000 0.650 40 G HN -0.537 7.558 8.290 0.015 0.204 0.527 41 Q N 0.116 119.938 119.800 0.035 0.000 2.221 41 Q HA 0.064 4.425 4.340 0.035 0.000 0.242 41 Q C -1.204 174.818 176.000 0.036 0.000 0.940 41 Q CA -0.921 54.906 55.803 0.040 0.000 0.896 41 Q CB 1.782 30.555 28.738 0.058 0.000 1.226 41 Q HN -0.160 8.086 8.270 0.038 0.047 0.463 42 N N 0.294 119.014 118.700 0.033 0.000 2.733 42 N HA 0.318 5.076 4.740 0.029 0.000 0.271 42 N C -2.209 173.319 175.510 0.029 0.000 1.720 42 N CA -1.766 51.301 53.050 0.028 0.000 0.803 42 N CB 0.777 39.276 38.487 0.021 0.000 1.208 42 N HN 0.204 8.604 8.380 0.032 0.000 0.498 43 P HA 0.306 4.927 4.420 0.030 -0.184 0.279 43 P C -0.774 176.544 177.300 0.030 0.000 1.239 43 P CA -0.803 62.317 63.100 0.035 0.000 0.789 43 P CB 1.058 32.786 31.700 0.046 0.000 0.933 44 T N -0.708 113.861 114.554 0.024 0.000 2.847 44 T HA 0.152 4.515 4.350 0.021 0.000 0.279 44 T C 1.623 176.336 174.700 0.023 0.000 0.984 44 T CA -1.841 60.272 62.100 0.021 0.000 0.988 44 T CB 2.388 71.266 68.868 0.016 0.000 1.040 44 T HN -0.353 8.130 8.240 0.022 -0.230 0.528 45 E N 1.540 121.753 120.200 0.021 0.000 2.085 45 E HA -0.329 4.037 4.350 0.026 0.000 0.194 45 E C 2.446 179.057 176.600 0.019 0.000 0.994 45 E CA 3.833 60.246 56.400 0.021 0.000 0.801 45 E CB -0.744 28.967 29.700 0.018 0.000 0.743 45 E HN 0.628 8.999 8.360 0.019 0.000 0.453 46 A N -1.032 121.797 122.820 0.015 0.000 1.933 46 A HA -0.184 4.143 4.320 0.011 0.000 0.218 46 A C 2.466 180.057 177.584 0.012 0.000 1.175 46 A CA 2.998 55.043 52.037 0.012 0.000 0.628 46 A CB -0.783 18.223 19.000 0.010 0.000 0.814 46 A HN 0.197 8.355 8.150 0.014 0.000 0.444 47 E N -0.895 119.314 120.200 0.014 0.000 2.072 47 E HA -0.315 4.041 4.350 0.010 0.000 0.191 47 E C 2.548 179.158 176.600 0.017 0.000 0.985 47 E CA 2.830 59.239 56.400 0.014 0.000 0.801 47 E CB -0.067 29.643 29.700 0.017 0.000 0.750 47 E HN -0.569 7.702 8.360 0.016 0.098 0.452 48 L N -1.122 120.116 121.223 0.024 0.000 2.046 48 L HA -0.374 3.985 4.340 0.032 0.000 0.208 48 L C 2.195 179.078 176.870 0.022 0.000 1.077 48 L CA 3.257 58.116 54.840 0.030 0.000 0.747 48 L CB -0.301 41.783 42.059 0.041 0.000 0.896 48 L HN 0.283 8.529 8.230 0.025 0.000 0.432 49 Q N -0.466 119.345 119.800 0.019 0.000 2.050 49 Q HA -0.406 3.944 4.340 0.017 0.000 0.202 49 Q C 1.861 177.865 176.000 0.007 0.000 0.980 49 Q CA 3.022 58.834 55.803 0.014 0.000 0.840 49 Q CB -0.713 28.033 28.738 0.013 0.000 0.898 49 Q HN 0.061 8.342 8.270 0.020 0.000 0.424 50 D N 0.235 120.638 120.400 0.005 0.000 2.117 50 D HA -0.245 4.393 4.640 -0.003 0.000 0.197 50 D C 2.323 178.618 176.300 -0.007 0.000 0.987 50 D CA 3.066 57.065 54.000 -0.002 0.000 0.829 50 D CB -0.213 40.586 40.800 -0.002 0.000 0.961 50 D HN -0.378 7.996 8.370 0.007 0.000 0.460 51 M N -1.217 118.380 119.600 -0.005 0.000 2.108 51 M HA -0.347 4.119 4.480 -0.023 0.000 0.261 51 M C 2.781 179.069 176.300 -0.019 0.000 1.066 51 M CA 3.340 58.631 55.300 -0.015 0.000 1.107 51 M CB -0.245 32.351 32.600 -0.007 0.000 1.356 51 M HN -0.125 8.166 8.290 0.002 0.000 0.406 52 I N -0.351 120.216 120.570 -0.006 0.000 2.233 52 I HA -0.570 3.596 4.170 -0.007 0.000 0.243 52 I C 1.803 177.915 176.117 -0.009 0.000 1.093 52 I CA 3.898 65.197 61.300 -0.002 0.000 1.380 52 I CB -0.304 37.705 38.000 0.015 0.000 1.067 52 I HN 0.247 8.381 8.210 0.003 0.078 0.413 53 N N -1.099 117.596 118.700 -0.007 0.000 2.149 53 N HA -0.340 4.395 4.740 -0.008 0.000 0.188 53 N C 1.318 176.816 175.510 -0.020 0.000 1.019 53 N CA 2.612 55.655 53.050 -0.011 0.000 0.857 53 N CB -0.573 37.909 38.487 -0.007 0.000 0.997 53 N HN 0.296 8.560 8.380 -0.003 0.114 0.426 54 E N -2.100 118.085 120.200 -0.025 0.000 2.265 54 E HA -0.209 4.123 4.350 -0.031 0.000 0.196 54 E C 0.891 177.464 176.600 -0.046 0.000 0.996 54 E CA 2.193 58.572 56.400 -0.035 0.000 0.832 54 E CB 0.510 30.188 29.700 -0.038 0.000 0.756 54 E HN 0.017 8.249 8.360 -0.022 0.115 0.491 55 V N -10.272 109.613 119.914 -0.048 0.000 3.502 55 V HA 0.225 4.303 4.120 -0.071 0.000 0.288 55 V C -0.577 175.488 176.094 -0.048 0.000 1.461 55 V CA -1.220 61.042 62.300 -0.062 0.000 1.029 55 V CB 1.367 33.141 31.823 -0.083 0.000 0.843 55 V HN -0.653 7.352 8.190 -0.039 0.161 0.438 56 D N 2.408 122.790 120.400 -0.030 0.000 2.455 56 D HA -0.060 4.569 4.640 -0.019 0.000 0.234 56 D C -0.458 175.827 176.300 -0.025 0.000 1.224 56 D CA -0.917 53.071 54.000 -0.020 0.000 0.999 56 D CB -0.659 40.137 40.800 -0.007 0.000 1.072 56 D HN 0.042 8.200 8.370 -0.027 0.196 0.514 57 A N 5.222 128.021 122.820 -0.035 0.000 2.123 57 A HA -0.191 4.109 4.320 -0.033 0.000 0.214 57 A C 0.567 178.134 177.584 -0.028 0.000 1.152 57 A CA 1.757 53.772 52.037 -0.036 0.000 0.728 57 A CB 0.313 19.284 19.000 -0.048 0.000 0.814 57 A HN -0.088 8.016 8.150 -0.043 0.020 0.464 58 D N -2.959 117.427 120.400 -0.024 0.000 2.348 58 D HA -0.055 4.574 4.640 -0.019 0.000 0.211 58 D C 1.320 177.614 176.300 -0.010 0.000 0.998 58 D CA -0.564 53.425 54.000 -0.017 0.000 0.873 58 D CB -0.026 40.766 40.800 -0.014 0.000 0.925 58 D HN -0.395 8.007 8.370 -0.024 -0.046 0.524 59 G N -0.084 108.711 108.800 -0.008 0.000 2.143 59 G HA2 -0.413 3.608 3.960 -0.004 0.000 0.248 59 G HA3 -0.413 3.545 3.960 -0.004 0.000 0.248 59 G C 0.628 175.529 174.900 0.003 0.000 0.991 59 G CA 0.230 45.328 45.100 -0.004 0.000 0.689 59 G HN 0.141 8.550 8.290 -0.011 -0.125 0.522 60 N N 0.914 119.617 118.700 0.006 0.000 2.409 60 N HA -0.102 4.646 4.740 0.012 0.000 0.179 60 N C 1.339 176.860 175.510 0.018 0.000 1.032 60 N CA -0.056 53.002 53.050 0.014 0.000 0.898 60 N CB 0.542 39.041 38.487 0.020 0.000 0.971 60 N HN 0.341 9.430 8.380 0.004 -0.707 0.441 61 G N 0.232 109.041 108.800 0.016 0.000 2.157 61 G HA2 -0.365 3.630 3.960 0.015 0.000 0.239 61 G HA3 -0.365 3.606 3.960 0.019 0.000 0.239 61 G C -1.287 173.630 174.900 0.029 0.000 0.982 61 G CA 0.191 45.302 45.100 0.019 0.000 0.650 61 G HN 0.687 9.605 8.290 0.012 -0.621 0.527 62 T N -3.199 111.377 114.554 0.036 0.000 2.816 62 T HA 0.327 4.711 4.350 0.055 0.000 0.299 62 T C -2.297 172.444 174.700 0.069 0.000 1.230 62 T CA -1.912 60.222 62.100 0.056 0.000 1.007 62 T CB 3.468 72.375 68.868 0.066 0.000 1.289 62 T HN -0.187 8.641 8.240 0.032 -0.569 0.508 63 I N 0.110 120.744 120.570 0.106 0.000 2.607 63 I HA 0.724 5.164 4.170 0.088 -0.217 0.305 63 I C -1.101 175.159 176.117 0.238 0.000 0.995 63 I CA -1.554 59.831 61.300 0.141 0.000 1.148 63 I CB 2.987 41.086 38.000 0.164 0.000 1.323 63 I HN 0.033 8.311 8.210 0.113 0.000 0.461 64 D N 2.674 123.190 120.400 0.193 0.000 2.831 64 D HA 0.407 5.333 4.640 0.476 0.000 0.240 64 D C 0.184 176.273 176.300 -0.353 0.000 1.183 64 D CA -0.943 53.160 54.000 0.172 0.000 1.079 64 D CB 1.234 42.063 40.800 0.048 0.000 1.262 64 D HN -0.227 8.311 8.370 0.104 -0.106 0.634 65 F N -0.966 118.368 119.950 -1.028 0.000 2.074 65 F HA 0.199 3.229 4.527 -2.494 0.000 0.290 65 F C -1.190 174.340 175.800 -0.451 0.000 1.118 65 F CA 2.712 59.877 58.000 -1.392 0.000 1.199 65 F CB -2.470 35.942 39.000 -0.981 0.000 1.012 65 F HN 0.507 8.588 8.300 -0.364 0.000 0.472 66 P HA -0.289 3.417 4.420 -1.189 0.000 0.216 66 P C 2.068 179.118 177.300 -0.417 0.000 1.150 66 P CA 3.058 65.647 63.100 -0.851 0.000 0.837 66 P CB -0.489 30.876 31.700 -0.559 0.000 0.786 67 E N -1.521 118.524 120.200 -0.258 0.000 2.072 67 E HA -0.269 3.985 4.350 -0.161 0.000 0.190 67 E C 2.039 178.580 176.600 -0.098 0.000 0.982 67 E CA 2.748 59.064 56.400 -0.141 0.000 0.803 67 E CB -0.343 29.318 29.700 -0.064 0.000 0.755 67 E HN 0.572 9.255 8.360 -0.256 -0.476 0.453 68 F N 2.105 121.958 119.950 -0.161 0.000 2.216 68 F HA -0.292 4.195 4.527 -0.067 0.000 0.300 68 F C 1.308 177.041 175.800 -0.112 0.000 1.085 68 F CA 3.124 61.088 58.000 -0.060 0.000 1.326 68 F CB 0.268 39.375 39.000 0.177 0.000 1.027 68 F HN -0.534 7.698 8.300 0.059 0.103 0.497 69 L N -0.165 121.039 121.223 -0.031 0.000 1.994 69 L HA -0.499 3.809 4.340 -0.054 0.000 0.208 69 L C 1.721 178.363 176.870 -0.380 0.000 1.071 69 L CA 3.786 58.527 54.840 -0.164 0.000 0.745 69 L CB -0.327 41.603 42.059 -0.215 0.000 0.892 69 L HN 0.595 8.593 8.230 -0.048 0.204 0.431 70 T N 0.802 115.169 114.554 -0.311 0.000 2.684 70 T HA -0.464 3.724 4.350 -0.271 0.000 0.267 70 T C 1.824 176.327 174.700 -0.330 0.000 1.036 70 T CA 4.573 66.502 62.100 -0.284 0.000 1.148 70 T CB -0.336 68.405 68.868 -0.212 0.000 0.863 70 T HN -0.297 7.776 8.240 -0.277 0.000 0.436 71 M N 1.967 121.356 119.600 -0.352 0.000 2.073 71 M HA -0.377 3.945 4.480 -0.263 0.000 0.258 71 M C 1.648 177.675 176.300 -0.455 0.000 1.070 71 M CA 2.550 57.633 55.300 -0.362 0.000 1.103 71 M CB -0.393 31.983 32.600 -0.374 0.000 1.321 71 M HN -0.130 7.966 8.290 -0.323 0.000 0.405 72 M N -2.270 116.915 119.600 -0.691 0.000 2.159 72 M HA -0.366 3.838 4.480 -0.460 0.000 0.263 72 M C 2.016 177.952 176.300 -0.606 0.000 1.063 72 M CA 2.519 57.416 55.300 -0.671 0.000 1.110 72 M CB -0.969 31.107 32.600 -0.874 0.000 1.374 72 M HN -0.109 7.671 8.290 -0.851 0.000 0.411 73 A N -0.600 121.829 122.820 -0.652 0.000 1.972 73 A HA -0.270 3.771 4.320 -0.465 0.000 0.219 73 A C 1.634 179.071 177.584 -0.244 0.000 1.169 73 A CA 2.698 54.470 52.037 -0.442 0.000 0.635 73 A CB -0.728 18.060 19.000 -0.353 0.000 0.810 73 A HN -0.223 7.430 8.150 -0.667 0.096 0.446 74 R N -4.479 115.881 120.500 -0.233 0.000 2.148 74 R HA -0.228 4.039 4.340 -0.122 0.000 0.227 74 R C 1.869 178.100 176.300 -0.115 0.000 1.103 74 R CA 1.868 57.878 56.100 -0.150 0.000 0.983 74 R CB -0.016 30.196 30.300 -0.147 0.000 0.874 74 R HN -0.467 7.512 8.270 -0.289 0.118 0.451 75 K N -2.511 117.811 120.400 -0.130 0.000 2.044 75 K HA -0.148 4.139 4.320 -0.055 0.000 0.204 75 K C 0.539 177.124 176.600 -0.025 0.000 1.049 75 K CA 1.982 58.228 56.287 -0.067 0.000 0.945 75 K CB 0.956 33.420 32.500 -0.060 0.000 0.724 75 K HN -0.458 7.532 8.250 -0.192 0.145 0.440 76 M N 0.000 119.592 119.600 -0.013 0.000 2.572 76 M HA 0.000 4.492 4.480 0.020 0.000 0.227 76 M CA 0.000 55.325 55.300 0.041 0.000 0.988 76 M CB 0.000 32.641 32.600 0.067 0.000 1.302 76 M HN 0.000 8.257 8.290 -0.055 0.000 0.411