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 1oyi_1_A DATA FIRST_RESID 13 DATA SEQUENCE RSNAEIVCEA IKTIGIEGAT AAQLTRQLNM EKREVNKALY DLQRSAMVYS DATA SEQUENCE SDDIPPRWFM TT 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 13 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 13 R C 0.000 176.296 176.300 -0.007 0.000 0.893 13 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 13 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 14 S N -0.172 115.522 115.700 -0.009 0.000 6.768 14 S HA 0.048 4.513 4.470 -0.009 0.000 0.077 14 S C -0.719 173.873 174.600 -0.013 0.000 1.316 14 S CA 1.134 59.328 58.200 -0.010 0.000 1.269 14 S CB 0.198 63.392 63.200 -0.011 0.000 1.717 14 S HN -0.170 8.134 8.310 -0.010 0.000 0.552 15 N N 1.779 120.468 118.700 -0.018 0.000 2.460 15 N HA 0.132 4.860 4.740 -0.020 0.000 0.193 15 N C 1.154 176.648 175.510 -0.026 0.000 1.080 15 N CA 0.734 53.769 53.050 -0.024 0.000 0.869 15 N CB 1.015 39.481 38.487 -0.035 0.000 1.201 15 N HN 0.175 8.544 8.380 -0.019 0.000 0.457 16 A N 1.366 124.171 122.820 -0.025 0.000 1.902 16 A HA -0.227 4.076 4.320 -0.029 0.000 0.217 16 A C 1.615 179.192 177.584 -0.012 0.000 1.181 16 A CA 3.395 55.419 52.037 -0.021 0.000 0.623 16 A CB -0.950 18.039 19.000 -0.017 0.000 0.818 16 A HN 0.288 8.424 8.150 -0.023 0.000 0.443 17 E N -2.011 118.183 120.200 -0.010 0.000 2.106 17 E HA -0.260 4.087 4.350 -0.006 0.000 0.192 17 E C 2.188 178.784 176.600 -0.006 0.000 0.984 17 E CA 2.809 59.205 56.400 -0.007 0.000 0.806 17 E CB -1.013 28.683 29.700 -0.007 0.000 0.750 17 E HN 0.604 8.957 8.360 -0.011 0.000 0.458 18 I N -1.529 119.037 120.570 -0.008 0.000 2.500 18 I HA -0.266 3.901 4.170 -0.004 0.000 0.252 18 I C 1.764 177.879 176.117 -0.004 0.000 1.142 18 I CA 2.728 64.025 61.300 -0.006 0.000 1.451 18 I CB 0.074 38.070 38.000 -0.007 0.000 1.093 18 I HN -0.582 7.538 8.210 -0.011 0.083 0.430 19 V N 1.182 121.092 119.914 -0.008 0.000 2.427 19 V HA -0.441 3.679 4.120 0.001 0.000 0.248 19 V C 1.882 177.983 176.094 0.012 0.000 1.051 19 V CA 5.022 67.320 62.300 -0.003 0.000 1.048 19 V CB -0.610 31.199 31.823 -0.023 0.000 0.666 19 V HN 0.773 8.741 8.190 -0.013 0.214 0.456 20 C N -0.501 118.803 119.300 0.007 0.000 2.475 20 C HA -0.353 4.118 4.460 0.018 0.000 0.279 20 C C 1.468 176.460 174.990 0.002 0.000 1.322 20 C CA 5.048 64.071 59.018 0.008 0.000 1.734 20 C CB -0.011 27.730 27.740 0.003 0.000 2.005 20 C HN 0.391 8.433 8.230 0.000 0.188 0.495 21 E N -0.077 120.123 120.200 -0.000 0.000 2.204 21 E HA -0.322 4.025 4.350 -0.005 0.000 0.194 21 E C 1.520 178.120 176.600 0.000 0.000 0.989 21 E CA 2.940 59.339 56.400 -0.002 0.000 0.824 21 E CB -0.123 29.575 29.700 -0.003 0.000 0.756 21 E HN -0.146 8.031 8.360 -0.001 0.183 0.477 22 A N 0.595 123.418 122.820 0.006 0.000 1.840 22 A HA -0.179 4.147 4.320 0.009 0.000 0.214 22 A C 1.907 179.499 177.584 0.013 0.000 1.198 22 A CA 2.982 55.026 52.037 0.012 0.000 0.608 22 A CB -0.775 18.237 19.000 0.020 0.000 0.839 22 A HN 0.161 8.102 8.150 0.008 0.214 0.443 23 I N -1.125 119.458 120.570 0.022 0.000 2.145 23 I HA -0.588 3.598 4.170 0.027 0.000 0.244 23 I C 1.264 177.365 176.117 -0.026 0.000 1.075 23 I CA 3.129 64.437 61.300 0.014 0.000 1.332 23 I CB -0.478 37.545 38.000 0.039 0.000 1.033 23 I HN -0.207 8.020 8.210 0.029 0.000 0.410 24 K N -2.553 117.834 120.400 -0.022 0.000 2.002 24 K HA -0.327 3.964 4.320 -0.049 0.000 0.209 24 K C 2.335 178.918 176.600 -0.028 0.000 1.048 24 K CA 3.093 59.360 56.287 -0.032 0.000 0.930 24 K CB -0.232 32.254 32.500 -0.024 0.000 0.714 24 K HN -0.212 8.037 8.250 -0.010 -0.006 0.438 25 T N -1.151 113.393 114.554 -0.016 0.000 2.822 25 T HA -0.222 4.120 4.350 -0.013 0.000 0.270 25 T C 1.295 175.987 174.700 -0.014 0.000 1.064 25 T CA 2.619 64.712 62.100 -0.012 0.000 1.131 25 T CB -0.009 68.857 68.868 -0.004 0.000 0.858 25 T HN -0.337 7.777 8.240 -0.010 0.119 0.483 26 I N -1.596 118.964 120.570 -0.017 0.000 4.827 26 I HA -0.302 3.862 4.170 -0.009 0.000 0.222 26 I C 1.230 177.320 176.117 -0.044 0.000 0.965 26 I CA 1.786 63.074 61.300 -0.020 0.000 1.531 26 I CB 0.498 38.494 38.000 -0.006 0.000 1.390 26 I HN -0.196 7.841 8.210 -0.018 0.162 0.440 27 G N -1.825 106.925 108.800 -0.083 0.000 3.620 27 G HA2 -0.149 3.741 3.960 -0.118 0.000 0.112 27 G HA3 -0.149 3.760 3.960 -0.086 0.000 0.112 27 G C -0.464 174.300 174.900 -0.226 0.000 2.274 27 G CA 0.049 45.077 45.100 -0.120 0.000 1.052 27 G HN -0.460 7.773 8.290 -0.096 0.000 0.298 28 I N -1.936 118.527 120.570 -0.179 0.000 4.187 28 I HA 0.262 4.097 4.170 -0.558 0.000 0.326 28 I C 0.402 176.475 176.117 -0.074 0.000 1.302 28 I CA 0.430 61.583 61.300 -0.245 0.000 1.196 28 I CB 0.699 38.654 38.000 -0.076 0.000 1.095 28 I HN -0.365 7.789 8.210 -0.093 0.000 0.411 29 E N 1.378 121.584 120.200 0.010 0.000 2.472 29 E HA -0.237 4.218 4.350 0.175 0.000 0.200 29 E C 0.629 177.366 176.600 0.229 0.000 1.046 29 E CA 1.207 57.683 56.400 0.125 0.000 0.871 29 E CB -0.541 29.203 29.700 0.074 0.000 0.806 29 E HN 0.133 8.478 8.360 -0.025 0.000 0.533 30 G N -2.654 106.225 108.800 0.132 0.000 2.546 30 G HA2 -0.355 3.646 3.960 0.069 0.000 0.346 30 G HA3 -0.355 4.112 3.960 0.724 -0.073 0.346 30 G C -1.006 174.060 174.900 0.275 0.000 1.334 30 G CA 0.245 45.510 45.100 0.274 0.000 0.925 30 G HN -0.287 7.863 8.290 -0.121 0.068 0.537 31 A N 2.151 125.182 122.820 0.353 0.000 2.536 31 A HA 0.354 4.791 4.320 0.195 0.000 0.329 31 A C -1.049 176.748 177.584 0.355 0.000 1.321 31 A CA -1.195 51.005 52.037 0.271 0.000 0.804 31 A CB 0.857 19.979 19.000 0.203 0.000 1.126 31 A HN 0.275 8.601 8.150 0.484 0.114 0.480 32 T N 4.557 119.269 114.554 0.264 0.000 2.753 32 T HA 0.082 4.719 4.350 0.302 -0.105 0.309 32 T C 0.629 175.471 174.700 0.236 0.000 1.043 32 T CA -0.973 61.274 62.100 0.245 0.000 0.964 32 T CB 1.350 70.304 68.868 0.142 0.000 1.206 32 T HN 0.080 8.445 8.240 0.208 0.000 0.528 33 A N 0.664 123.601 122.820 0.194 0.000 1.824 33 A HA -0.316 4.115 4.320 0.185 0.000 0.215 33 A C 1.600 179.243 177.584 0.099 0.000 1.209 33 A CA 3.650 55.780 52.037 0.155 0.000 0.614 33 A CB -0.612 18.464 19.000 0.127 0.000 0.852 33 A HN 0.286 8.530 8.150 0.157 0.000 0.447 34 A N -0.841 122.026 122.820 0.078 0.000 1.929 34 A HA -0.471 3.878 4.320 0.048 0.000 0.221 34 A C 2.028 179.646 177.584 0.057 0.000 1.211 34 A CA 3.050 55.121 52.037 0.058 0.000 0.657 34 A CB -1.403 17.626 19.000 0.049 0.000 0.827 34 A HN 0.224 8.419 8.150 0.076 0.000 0.462 35 Q N -1.950 117.894 119.800 0.073 0.000 1.867 35 Q HA -0.370 4.005 4.340 0.059 0.000 0.243 35 Q C 2.819 178.850 176.000 0.051 0.000 1.036 35 Q CA 2.756 58.600 55.803 0.069 0.000 0.889 35 Q CB -0.819 27.977 28.738 0.097 0.000 0.983 35 Q HN -0.545 7.783 8.270 0.088 -0.005 0.418 36 L N -0.738 120.516 121.223 0.051 0.000 1.997 36 L HA -0.405 3.945 4.340 0.017 0.000 0.216 36 L C 1.989 178.871 176.870 0.019 0.000 1.074 36 L CA 3.451 58.305 54.840 0.023 0.000 0.763 36 L CB -0.463 41.594 42.059 -0.002 0.000 0.890 36 L HN -0.463 7.810 8.230 0.072 0.000 0.434 37 T N -1.334 113.237 114.554 0.028 0.000 2.848 37 T HA -0.473 3.887 4.350 0.016 0.000 0.269 37 T C 1.320 176.032 174.700 0.020 0.000 1.081 37 T CA 4.119 66.233 62.100 0.024 0.000 1.125 37 T CB -0.299 68.588 68.868 0.032 0.000 0.848 37 T HN 0.000 8.265 8.240 0.041 0.000 0.503 38 R N -1.946 118.569 120.500 0.023 0.000 2.105 38 R HA -0.042 4.309 4.340 0.018 0.000 0.214 38 R C 1.972 178.281 176.300 0.015 0.000 1.091 38 R CA 1.894 58.006 56.100 0.020 0.000 1.007 38 R CB 0.243 30.558 30.300 0.024 0.000 0.912 38 R HN 0.127 8.210 8.270 0.029 0.205 0.450 39 Q N -0.857 118.952 119.800 0.015 0.000 2.234 39 Q HA -0.245 4.102 4.340 0.011 0.000 0.206 39 Q C 1.567 177.570 176.000 0.005 0.000 0.980 39 Q CA 2.779 58.588 55.803 0.010 0.000 0.869 39 Q CB 0.009 28.753 28.738 0.009 0.000 0.912 39 Q HN -0.237 7.956 8.270 0.020 0.090 0.436 40 L N -5.777 115.448 121.223 0.004 0.000 2.738 40 L HA 0.129 4.469 4.340 -0.000 0.000 0.178 40 L C 1.290 178.162 176.870 0.003 0.000 1.281 40 L CA 0.964 55.804 54.840 0.001 0.000 0.864 40 L CB 0.393 42.450 42.059 -0.003 0.000 1.224 40 L HN 0.038 8.252 8.230 0.007 0.020 0.520 41 N N -4.800 113.903 118.700 0.005 0.000 2.501 41 N HA -0.060 4.685 4.740 0.008 0.000 0.310 41 N C -1.299 174.216 175.510 0.008 0.000 0.704 41 N CA 0.644 53.698 53.050 0.006 0.000 0.777 41 N CB 1.592 40.081 38.487 0.004 0.000 2.418 41 N HN -0.504 7.879 8.380 0.006 0.000 1.244 42 M N -1.140 118.465 119.600 0.007 0.000 6.017 42 M HA -0.035 4.452 4.480 0.013 0.000 0.706 42 M C -1.837 174.467 176.300 0.006 0.000 2.511 42 M CA 0.517 55.823 55.300 0.009 0.000 0.137 42 M CB 0.692 33.297 32.600 0.009 0.000 1.735 42 M HN -0.252 8.040 8.290 0.004 0.000 0.751 43 E N 0.940 121.141 120.200 0.002 0.000 2.325 43 E HA 0.011 4.360 4.350 -0.002 0.000 0.295 43 E C 0.370 176.968 176.600 -0.003 0.000 1.461 43 E CA -0.729 55.669 56.400 -0.003 0.000 1.698 43 E CB -1.795 27.901 29.700 -0.007 0.000 1.496 43 E HN 0.204 8.564 8.360 0.001 0.000 0.474 44 K N 0.039 120.441 120.400 0.004 0.000 2.286 44 K HA -0.356 3.970 4.320 0.010 0.000 0.203 44 K C 1.601 178.203 176.600 0.002 0.000 1.045 44 K CA 3.617 59.910 56.287 0.010 0.000 0.935 44 K CB -0.315 32.198 32.500 0.021 0.000 0.737 44 K HN -0.379 7.804 8.250 0.007 0.072 0.460 45 R N -1.042 119.455 120.500 -0.004 0.000 2.070 45 R HA -0.340 3.994 4.340 -0.011 0.000 0.232 45 R C 2.279 178.569 176.300 -0.017 0.000 1.138 45 R CA 3.911 60.005 56.100 -0.011 0.000 0.936 45 R CB -0.406 29.887 30.300 -0.012 0.000 0.839 45 R HN 0.302 8.529 8.270 -0.003 0.042 0.429 46 E N -0.760 119.430 120.200 -0.017 0.000 2.112 46 E HA -0.210 4.128 4.350 -0.020 0.000 0.190 46 E C 2.677 179.257 176.600 -0.033 0.000 0.979 46 E CA 2.490 58.877 56.400 -0.022 0.000 0.814 46 E CB -0.089 29.598 29.700 -0.020 0.000 0.762 46 E HN -0.522 7.829 8.360 -0.015 0.000 0.460 47 V N 0.737 120.629 119.914 -0.037 0.000 2.594 47 V HA -0.360 3.703 4.120 -0.094 0.000 0.253 47 V C 1.921 177.971 176.094 -0.074 0.000 1.069 47 V CA 3.314 65.574 62.300 -0.067 0.000 1.082 47 V CB -0.495 31.300 31.823 -0.046 0.000 0.680 47 V HN 0.677 8.744 8.190 -0.025 0.108 0.469 48 N N 0.711 119.398 118.700 -0.021 0.000 2.197 48 N HA -0.147 4.615 4.740 0.037 0.000 0.184 48 N C 1.903 177.434 175.510 0.034 0.000 1.030 48 N CA 2.947 56.008 53.050 0.018 0.000 0.851 48 N CB -0.476 38.026 38.487 0.026 0.000 1.003 48 N HN 0.054 8.202 8.380 -0.014 0.224 0.430 49 K N 1.117 121.522 120.400 0.008 0.000 2.152 49 K HA -0.276 4.044 4.320 0.000 0.000 0.206 49 K C 1.994 178.661 176.600 0.111 0.000 1.048 49 K CA 3.027 59.333 56.287 0.031 0.000 0.933 49 K CB -0.121 32.367 32.500 -0.019 0.000 0.721 49 K HN -0.246 7.996 8.250 -0.012 0.000 0.447 50 A N -0.886 121.941 122.820 0.010 0.000 1.854 50 A HA -0.106 4.214 4.320 0.001 0.000 0.214 50 A C 1.909 179.418 177.584 -0.125 0.000 1.192 50 A CA 3.049 55.060 52.037 -0.043 0.000 0.611 50 A CB -0.699 18.248 19.000 -0.088 0.000 0.832 50 A HN 0.398 8.412 8.150 -0.023 0.123 0.442 51 L N -1.314 119.760 121.223 -0.247 0.000 2.079 51 L HA -0.352 3.468 4.340 -0.867 0.000 0.210 51 L C 2.126 178.877 176.870 -0.197 0.000 1.081 51 L CA 2.836 57.322 54.840 -0.591 0.000 0.752 51 L CB -0.827 40.747 42.059 -0.808 0.000 0.896 51 L HN -0.317 7.672 8.230 -0.202 0.120 0.433 52 Y N 0.037 120.292 120.300 -0.075 0.000 2.133 52 Y HA -0.552 4.075 4.550 0.129 0.000 0.287 52 Y C 1.513 177.427 175.900 0.022 0.000 1.134 52 Y CA 3.735 61.858 58.100 0.038 0.000 1.133 52 Y CB -0.067 38.409 38.460 0.027 0.000 0.987 52 Y HN 0.499 8.691 8.280 0.184 0.198 0.502 53 D N -0.028 120.320 120.400 -0.086 0.000 2.104 53 D HA -0.372 3.962 4.640 -0.511 0.000 0.194 53 D C 2.628 178.823 176.300 -0.175 0.000 0.994 53 D CA 3.811 57.688 54.000 -0.205 0.000 0.830 53 D CB 0.162 40.980 40.800 0.030 0.000 0.959 53 D HN -0.430 8.112 8.370 0.287 0.000 0.452 54 L N -2.562 118.595 121.223 -0.111 0.000 2.131 54 L HA -0.216 4.097 4.340 -0.044 0.000 0.210 54 L C 3.252 180.123 176.870 0.002 0.000 1.092 54 L CA 2.549 57.349 54.840 -0.067 0.000 0.759 54 L CB -0.266 41.726 42.059 -0.110 0.000 0.903 54 L HN 0.533 8.589 8.230 -0.109 0.109 0.435 55 Q N 0.301 120.106 119.800 0.009 0.000 2.167 55 Q HA -0.215 4.289 4.340 0.274 0.000 0.202 55 Q C 2.024 178.011 176.000 -0.022 0.000 0.970 55 Q CA 2.437 58.318 55.803 0.129 0.000 0.855 55 Q CB -0.452 28.436 28.738 0.250 0.000 0.911 55 Q HN 0.133 8.136 8.270 -0.059 0.232 0.438 56 R N -1.800 118.598 120.500 -0.170 0.000 2.246 56 R HA -0.040 4.226 4.340 -0.123 0.000 0.199 56 R C 1.887 178.134 176.300 -0.088 0.000 0.984 56 R CA 1.056 57.050 56.100 -0.177 0.000 1.015 56 R CB -0.249 29.849 30.300 -0.338 0.000 0.930 56 R HN -0.051 7.933 8.270 -0.282 0.116 0.475 57 S N -1.161 114.501 115.700 -0.062 0.000 2.414 57 S HA -0.065 4.391 4.470 -0.025 0.000 0.227 57 S C 0.470 175.091 174.600 0.034 0.000 1.022 57 S CA 1.239 59.429 58.200 -0.016 0.000 0.958 57 S CB 1.261 64.452 63.200 -0.015 0.000 0.797 57 S HN -0.229 7.876 8.310 -0.076 0.159 0.493 58 A N -1.455 121.411 122.820 0.077 0.000 3.300 58 A HA -0.315 4.133 4.320 0.214 0.000 0.234 58 A C -0.864 176.832 177.584 0.186 0.000 1.310 58 A CA 1.336 53.472 52.037 0.166 0.000 1.123 58 A CB -2.547 16.535 19.000 0.138 0.000 1.143 58 A HN -0.056 8.135 8.150 0.068 0.000 0.853 59 M N -3.903 115.776 119.600 0.132 0.000 2.288 59 M HA -0.055 4.469 4.480 0.072 0.000 0.266 59 M C 0.043 176.433 176.300 0.150 0.000 1.072 59 M CA 1.817 57.176 55.300 0.099 0.000 1.132 59 M CB 1.030 33.661 32.600 0.052 0.000 1.386 59 M HN -0.291 8.025 8.290 0.101 0.034 0.432 60 V N -6.912 113.154 119.914 0.253 0.000 3.001 60 V HA 0.403 4.762 4.120 0.291 -0.064 0.314 60 V C -2.328 174.132 176.094 0.610 0.000 1.099 60 V CA -3.273 59.248 62.300 0.368 0.000 0.989 60 V CB 2.457 34.482 31.823 0.337 0.000 1.040 60 V HN -0.871 7.469 8.190 0.250 0.000 0.434 61 Y N -0.504 119.953 120.300 0.260 0.000 2.876 61 Y HA 0.357 4.975 4.550 0.112 0.000 0.318 61 Y C -0.120 175.798 175.900 0.031 0.000 1.275 61 Y CA -1.530 56.657 58.100 0.145 0.000 1.144 61 Y CB 3.818 42.351 38.460 0.121 0.000 1.376 61 Y HN 0.774 9.263 8.280 0.556 0.125 0.589 62 S N -2.206 113.467 115.700 -0.045 0.000 2.671 62 S HA 0.445 4.809 4.470 -0.443 -0.159 0.299 62 S C 0.029 174.392 174.600 -0.394 0.000 1.116 62 S CA -2.509 55.474 58.200 -0.361 0.000 0.912 62 S CB 1.498 64.394 63.200 -0.508 0.000 1.130 62 S HN 0.008 8.298 8.310 -0.035 0.000 0.501 63 S N 2.999 118.283 115.700 -0.694 0.000 2.414 63 S HA 0.037 4.013 4.470 -0.823 0.000 0.227 63 S C -0.256 174.152 174.600 -0.320 0.000 1.022 63 S CA 2.635 60.389 58.200 -0.744 0.000 0.958 63 S CB 0.413 63.064 63.200 -0.914 0.000 0.797 63 S HN 0.342 8.224 8.310 -0.713 0.000 0.493 64 D N -1.475 118.750 120.400 -0.292 0.000 3.082 64 D HA -0.213 4.305 4.640 -0.202 0.000 0.216 64 D C -1.763 174.445 176.300 -0.153 0.000 1.114 64 D CA 1.125 55.011 54.000 -0.190 0.000 0.886 64 D CB -0.258 40.469 40.800 -0.121 0.000 1.096 64 D HN 0.048 8.203 8.370 -0.359 0.000 0.431 65 D N -3.614 116.678 120.400 -0.180 0.000 2.694 65 D HA 0.141 4.718 4.640 -0.104 0.000 0.260 65 D C -1.974 174.246 176.300 -0.133 0.000 1.250 65 D CA -0.684 53.239 54.000 -0.127 0.000 0.763 65 D CB 2.268 43.013 40.800 -0.092 0.000 1.311 65 D HN -0.584 7.641 8.370 -0.242 0.000 0.420 66 I N 0.490 121.006 120.570 -0.090 0.000 2.440 66 I HA 0.162 4.356 4.170 -0.094 -0.080 0.294 66 I C -1.040 175.045 176.117 -0.052 0.000 0.995 66 I CA -1.956 59.299 61.300 -0.074 0.000 1.306 66 I CB 0.515 38.482 38.000 -0.054 0.000 1.407 66 I HN -0.091 8.077 8.210 -0.071 0.000 0.501 67 P HA 0.238 4.626 4.420 -0.053 0.000 0.275 67 P C -2.649 174.589 177.300 -0.103 0.000 1.266 67 P CA -2.041 61.028 63.100 -0.052 0.000 0.793 67 P CB -0.570 31.120 31.700 -0.018 0.000 1.074 68 P HA 0.096 4.349 4.420 -0.278 0.000 0.276 68 P C -1.171 176.008 177.300 -0.202 0.000 1.264 68 P CA -0.328 62.644 63.100 -0.213 0.000 0.769 68 P CB 0.746 32.326 31.700 -0.200 0.000 0.840 69 R N 1.734 122.037 120.500 -0.328 0.000 2.561 69 R HA 0.197 4.545 4.340 0.014 0.000 0.297 69 R C -1.528 174.588 176.300 -0.306 0.000 0.969 69 R CA -1.073 54.907 56.100 -0.201 0.000 0.879 69 R CB 3.761 33.979 30.300 -0.136 0.000 1.178 69 R HN 0.093 8.091 8.270 -0.452 0.000 0.445 70 W N 3.009 124.330 121.300 0.036 0.000 2.345 70 W HA 0.067 4.949 4.660 0.045 -0.195 0.308 70 W C -0.148 176.613 176.519 0.403 0.000 1.273 70 W CA -0.185 57.232 57.345 0.121 0.000 1.243 70 W CB 0.295 29.819 29.460 0.107 0.000 1.260 70 W HN 0.358 8.710 8.180 0.493 0.123 0.509 71 F N 3.904 123.999 119.950 0.241 0.000 2.656 71 F HA 0.328 4.942 4.527 0.144 0.000 0.394 71 F C -0.831 175.072 175.800 0.171 0.000 1.168 71 F CA -3.177 54.925 58.000 0.169 0.000 1.135 71 F CB 3.747 42.818 39.000 0.119 0.000 1.480 71 F HN 0.366 8.776 8.300 0.418 0.141 0.500 72 M N -1.928 117.817 119.600 0.243 0.000 2.060 72 M HA 0.371 4.917 4.480 0.110 0.000 0.342 72 M C -0.634 175.604 176.300 -0.102 0.000 1.031 72 M CA -0.840 54.500 55.300 0.067 0.000 0.981 72 M CB 0.455 33.054 32.600 -0.002 0.000 1.376 72 M HN 0.242 8.628 8.290 0.160 0.000 0.397 73 T N 3.732 118.041 114.554 -0.409 0.000 0.541 73 T HA -0.309 2.081 4.350 -3.266 0.000 0.774 73 T C -0.322 174.095 174.700 -0.472 0.000 0.992 73 T CA 1.404 62.798 62.100 -1.177 0.000 4.077 73 T CB 0.349 68.826 68.868 -0.651 0.000 2.303 73 T HN 0.467 8.542 8.240 -0.275 0.000 0.398 74 T N 0.000 114.354 114.554 -0.334 0.000 0.000 74 T HA 0.000 4.527 4.350 0.294 0.000 0.000 74 T CA 0.000 62.197 62.100 0.161 0.000 0.000 74 T CB 0.000 68.891 68.868 0.038 0.000 0.000 74 T HN 0.000 7.829 8.240 -0.685 0.000 0.000