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 1u97_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTETDKKQEQ ENHAECEDKP KPCCVCKPEK EERDTCILFN GQDSEKCKEF DATA SEQUENCE IEKYKECMKG YGFEVPSAN 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.300 176.300 -0.000 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.001 0.000 0.000 2 T N 1.771 116.325 114.554 -0.000 0.000 3.033 2 T HA 0.063 4.413 4.350 0.000 0.000 0.248 2 T C 1.109 175.809 174.700 0.001 0.000 1.040 2 T CA 1.762 63.862 62.100 0.000 0.000 1.133 2 T CB -0.045 68.823 68.868 -0.000 0.000 0.895 2 T HN -0.328 7.912 8.240 -0.000 0.000 0.465 3 E N -0.302 119.899 120.200 0.000 0.000 2.481 3 E HA 0.098 4.449 4.350 0.001 0.000 0.195 3 E C 0.598 177.199 176.600 0.001 0.000 1.047 3 E CA 1.526 57.927 56.400 0.001 0.000 0.867 3 E CB -0.461 29.239 29.700 0.000 0.000 0.858 3 E HN 0.215 8.575 8.360 0.000 0.000 0.513 4 T N -3.201 111.353 114.554 0.001 0.000 3.054 4 T HA 0.032 4.383 4.350 0.001 0.000 0.255 4 T C 0.276 174.977 174.700 0.002 0.000 1.035 4 T CA 1.158 63.258 62.100 0.001 0.000 0.941 4 T CB -0.114 68.755 68.868 0.001 0.000 1.026 4 T HN -0.302 7.874 8.240 0.001 0.065 0.533 5 D N 0.124 120.525 120.400 0.002 0.000 2.433 5 D HA 0.082 4.723 4.640 0.003 0.000 0.211 5 D C 0.386 176.688 176.300 0.003 0.000 1.114 5 D CA -0.112 53.889 54.000 0.002 0.000 0.837 5 D CB 0.673 41.474 40.800 0.002 0.000 0.984 5 D HN -0.780 7.420 8.370 0.001 0.171 0.505 6 K N -1.278 119.124 120.400 0.002 0.000 2.209 6 K HA -0.182 4.140 4.320 0.003 0.000 0.204 6 K C 0.142 176.744 176.600 0.004 0.000 1.048 6 K CA 1.329 57.617 56.287 0.003 0.000 0.940 6 K CB -0.221 32.280 32.500 0.002 0.000 0.729 6 K HN -0.118 8.082 8.250 0.002 0.051 0.451 7 K N -0.448 119.955 120.400 0.004 0.000 2.210 7 K HA 0.085 4.409 4.320 0.005 0.000 0.236 7 K C -0.768 175.836 176.600 0.006 0.000 1.016 7 K CA -1.044 55.246 56.287 0.005 0.000 0.913 7 K CB 0.881 33.383 32.500 0.004 0.000 1.141 7 K HN -0.592 7.626 8.250 0.003 0.034 0.462 8 Q N -0.626 119.179 119.800 0.008 0.000 2.189 8 Q HA -0.008 4.338 4.340 0.009 0.000 0.193 8 Q C 0.238 176.244 176.000 0.010 0.000 1.034 8 Q CA -0.297 55.512 55.803 0.010 0.000 1.062 8 Q CB 0.641 29.387 28.738 0.014 0.000 1.118 8 Q HN 0.133 8.408 8.270 0.008 0.000 0.569 9 E N -0.698 119.509 120.200 0.012 0.000 2.414 9 E HA -0.014 4.341 4.350 0.009 0.000 0.208 9 E C -1.143 175.466 176.600 0.015 0.000 0.820 9 E CA 0.410 56.817 56.400 0.011 0.000 1.143 9 E CB 0.862 30.568 29.700 0.009 0.000 1.150 9 E HN 0.254 8.621 8.360 0.013 0.000 0.540 10 Q N -1.006 118.806 119.800 0.020 0.000 2.541 10 Q HA -0.197 4.164 4.340 0.035 0.000 0.257 10 Q C -0.991 175.025 176.000 0.028 0.000 1.359 10 Q CA 0.390 56.211 55.803 0.030 0.000 0.725 10 Q CB -0.467 28.291 28.738 0.033 0.000 0.833 10 Q HN -0.086 8.195 8.270 0.019 0.000 0.310 11 E N 2.395 122.612 120.200 0.028 0.000 2.251 11 E HA -0.070 4.292 4.350 0.021 0.000 0.194 11 E C -0.297 176.322 176.600 0.032 0.000 0.964 11 E CA 0.947 57.362 56.400 0.024 0.000 0.868 11 E CB 0.687 30.398 29.700 0.018 0.000 0.828 11 E HN 0.110 8.487 8.360 0.029 0.000 0.481 12 N N -1.096 117.630 118.700 0.042 0.000 2.493 12 N HA -0.049 4.729 4.740 0.064 0.000 0.279 12 N C -2.168 173.391 175.510 0.082 0.000 1.082 12 N CA -0.156 52.926 53.050 0.055 0.000 0.963 12 N CB 1.080 39.586 38.487 0.031 0.000 1.627 12 N HN -0.290 8.114 8.380 0.041 0.000 0.499 13 H N 4.277 123.349 119.070 0.003 0.000 2.683 13 H HA 0.019 4.576 4.556 0.003 0.000 0.339 13 H C -0.207 175.123 175.328 0.003 0.000 1.081 13 H CA 0.581 56.631 56.048 0.003 0.000 1.432 13 H CB 0.805 30.569 29.762 0.003 0.000 1.462 13 H HN 0.224 8.613 8.280 0.182 0.000 0.557 14 A N 5.662 128.159 122.820 -0.539 0.000 1.554 14 A HA -0.231 3.872 4.320 -0.362 0.000 0.210 14 A C -1.210 176.281 177.584 -0.156 0.000 1.250 14 A CA 0.175 51.980 52.037 -0.388 0.000 0.617 14 A CB -0.202 18.557 19.000 -0.403 0.000 1.224 14 A HN 0.292 8.092 8.150 -0.584 0.000 0.190 15 E N 2.523 122.659 120.200 -0.107 0.000 2.409 15 E HA -0.072 4.252 4.350 -0.042 0.000 0.257 15 E C 0.547 177.120 176.600 -0.046 0.000 1.150 15 E CA -0.008 56.358 56.400 -0.056 0.000 0.942 15 E CB 0.542 30.218 29.700 -0.040 0.000 0.979 15 E HN 0.169 8.458 8.360 -0.118 0.000 0.447 16 C N -1.146 118.138 119.300 -0.027 0.000 4.015 16 C HA 0.215 4.662 4.460 -0.023 0.000 0.323 16 C C -0.343 174.640 174.990 -0.011 0.000 1.724 16 C CA -0.262 58.744 59.018 -0.020 0.000 1.828 16 C CB 1.802 29.532 27.740 -0.015 0.000 3.083 16 C HN 0.183 8.400 8.230 -0.021 0.000 0.640 17 E N 2.785 122.979 120.200 -0.010 0.000 2.134 17 E HA 0.029 4.377 4.350 -0.003 0.000 0.278 17 E C -0.926 175.672 176.600 -0.005 0.000 0.959 17 E CA 0.125 56.522 56.400 -0.005 0.000 0.783 17 E CB 0.830 30.529 29.700 -0.001 0.000 1.095 17 E HN -0.385 7.967 8.360 -0.012 0.000 0.399 18 D N 4.024 124.423 120.400 -0.003 0.000 2.454 18 D HA 0.041 4.680 4.640 -0.003 0.000 0.219 18 D C -0.763 175.538 176.300 0.001 0.000 1.081 18 D CA 0.395 54.394 54.000 -0.002 0.000 0.867 18 D CB 0.807 41.605 40.800 -0.003 0.000 1.054 18 D HN 0.327 8.695 8.370 -0.002 0.000 0.500 19 K N 1.310 121.712 120.400 0.002 0.000 2.414 19 K HA 0.098 4.420 4.320 0.004 0.000 0.272 19 K C -1.626 174.978 176.600 0.007 0.000 0.993 19 K CA -0.779 55.510 56.287 0.004 0.000 0.964 19 K CB -0.109 32.394 32.500 0.005 0.000 0.925 19 K HN -0.132 8.119 8.250 0.001 0.000 0.487 20 P HA 0.042 4.469 4.420 0.011 0.000 0.274 20 P C -1.626 175.683 177.300 0.014 0.000 1.246 20 P CA -0.080 63.028 63.100 0.012 0.000 0.795 20 P CB 0.817 32.526 31.700 0.014 0.000 1.006 21 K N 1.218 121.629 120.400 0.017 0.000 2.616 21 K HA 0.269 4.601 4.320 0.019 0.000 0.241 21 K C -1.320 175.298 176.600 0.029 0.000 0.961 21 K CA -1.803 54.496 56.287 0.021 0.000 0.942 21 K CB -0.124 32.386 32.500 0.018 0.000 1.153 21 K HN -0.053 8.207 8.250 0.018 0.000 0.452 22 P HA -0.032 4.424 4.420 0.059 0.000 0.234 22 P C -0.956 176.386 177.300 0.071 0.000 1.167 22 P CA 0.168 63.304 63.100 0.059 0.000 0.763 22 P CB 0.219 31.960 31.700 0.069 0.000 0.835 23 C N -3.188 116.142 119.300 0.051 0.000 0.168 23 C HA -0.477 4.005 4.460 0.037 0.000 0.017 23 C C 0.393 175.425 174.990 0.070 0.000 0.171 23 C CA -0.030 59.018 59.018 0.050 0.000 0.499 23 C CB 0.554 28.322 27.740 0.046 0.000 3.212 23 C HN -0.131 8.040 8.230 0.038 0.082 1.118 24 C N -2.370 116.961 119.300 0.053 0.000 5.884 24 C HA -0.463 4.020 4.460 0.039 0.000 0.328 24 C C -0.485 174.523 174.990 0.030 0.000 2.433 24 C CA 2.608 61.660 59.018 0.058 0.000 2.197 24 C CB -0.624 27.180 27.740 0.105 0.000 3.236 24 C HN 0.383 8.636 8.230 0.039 0.000 0.261 25 V N -1.413 118.521 119.914 0.034 0.000 1.417 25 V HA -0.335 3.554 4.120 -0.385 0.000 0.104 25 V C -1.951 174.056 176.094 -0.144 0.000 1.796 25 V CA 2.051 64.256 62.300 -0.159 0.000 2.527 25 V CB -0.819 30.914 31.823 -0.149 0.000 0.909 25 V HN 0.014 8.304 8.190 0.166 0.000 0.284 26 C N -8.839 110.373 119.300 -0.147 0.000 3.903 26 C HA 0.334 5.020 4.460 -0.011 -0.232 0.320 26 C C 0.608 175.630 174.990 0.053 0.000 2.651 26 C CA -1.567 57.418 59.018 -0.056 0.000 1.535 26 C CB 0.618 28.218 27.740 -0.233 0.000 3.119 26 C HN -0.104 8.022 8.230 -0.173 0.000 0.398 27 K N 4.462 124.861 120.400 -0.002 0.000 2.020 27 K HA -0.216 4.117 4.320 0.022 0.000 0.212 27 K C -0.772 175.853 176.600 0.043 0.000 1.050 27 K CA 4.128 60.425 56.287 0.016 0.000 0.929 27 K CB -1.975 30.519 32.500 -0.009 0.000 0.714 27 K HN 0.358 8.581 8.250 -0.045 0.000 0.443 28 P HA -0.052 4.387 4.420 0.031 0.000 0.221 28 P C 1.023 178.371 177.300 0.080 0.000 1.155 28 P CA 1.925 65.054 63.100 0.048 0.000 0.812 28 P CB -0.390 31.336 31.700 0.044 0.000 0.801 29 E N -2.000 118.281 120.200 0.135 0.000 2.153 29 E HA -0.402 4.074 4.350 0.209 0.000 0.194 29 E C 1.821 178.530 176.600 0.181 0.000 0.988 29 E CA 3.846 60.380 56.400 0.223 0.000 0.811 29 E CB -1.093 28.799 29.700 0.320 0.000 0.746 29 E HN 0.213 8.567 8.360 0.121 0.078 0.466 30 K N -0.343 120.152 120.400 0.159 0.000 2.057 30 K HA -0.327 3.824 4.320 -0.281 0.000 0.206 30 K C 2.142 178.689 176.600 -0.089 0.000 1.050 30 K CA 3.348 59.614 56.287 -0.036 0.000 0.935 30 K CB -0.081 32.449 32.500 0.050 0.000 0.715 30 K HN -0.145 8.211 8.250 0.205 0.017 0.439 31 E N -1.237 118.940 120.200 -0.039 0.000 2.047 31 E HA -0.291 4.018 4.350 -0.069 0.000 0.191 31 E C 2.775 179.302 176.600 -0.121 0.000 0.987 31 E CA 2.876 59.238 56.400 -0.063 0.000 0.799 31 E CB -0.546 29.135 29.700 -0.032 0.000 0.752 31 E HN -0.675 7.688 8.360 0.004 0.000 0.449 32 E N -1.362 118.766 120.200 -0.119 0.000 2.077 32 E HA -0.275 3.910 4.350 -0.276 0.000 0.193 32 E C 2.444 178.703 176.600 -0.568 0.000 0.989 32 E CA 2.568 58.808 56.400 -0.267 0.000 0.800 32 E CB -0.522 29.142 29.700 -0.060 0.000 0.746 32 E HN -0.265 8.069 8.360 -0.044 0.000 0.452 33 R N -0.277 120.012 120.500 -0.352 0.000 2.070 33 R HA -0.411 3.629 4.340 -0.500 0.000 0.233 33 R C 1.833 177.947 176.300 -0.311 0.000 1.137 33 R CA 3.878 59.771 56.100 -0.346 0.000 0.945 33 R CB -0.053 30.125 30.300 -0.204 0.000 0.845 33 R HN -0.069 8.099 8.270 -0.170 0.000 0.430 34 D N -2.655 117.608 120.400 -0.228 0.000 2.149 34 D HA -0.263 4.296 4.640 -0.135 0.000 0.198 34 D C 2.310 178.534 176.300 -0.127 0.000 0.990 34 D CA 3.488 57.396 54.000 -0.153 0.000 0.839 34 D CB -0.101 40.629 40.800 -0.116 0.000 0.948 34 D HN -0.239 8.000 8.370 -0.219 0.000 0.460 35 T N 2.093 116.544 114.554 -0.171 0.000 2.652 35 T HA -0.395 3.974 4.350 0.032 0.000 0.267 35 T C 1.926 176.575 174.700 -0.084 0.000 1.039 35 T CA 4.951 66.992 62.100 -0.098 0.000 1.153 35 T CB -0.307 68.447 68.868 -0.190 0.000 0.863 35 T HN -0.307 7.791 8.240 -0.220 0.010 0.428 36 C N 1.490 120.569 119.300 -0.369 0.000 2.413 36 C HA -0.443 3.831 4.460 -0.309 0.000 0.276 36 C C 1.977 176.945 174.990 -0.037 0.000 1.248 36 C CA 4.627 63.465 59.018 -0.301 0.000 1.742 36 C CB -0.316 27.105 27.740 -0.533 0.000 2.017 36 C HN -0.310 7.573 8.230 -0.579 0.000 0.481 37 I N -0.451 120.082 120.570 -0.061 0.000 2.264 37 I HA -0.513 3.791 4.170 0.011 -0.127 0.248 37 I C 1.358 177.498 176.117 0.038 0.000 1.111 37 I CA 3.617 64.914 61.300 -0.006 0.000 1.382 37 I CB -0.271 37.707 38.000 -0.037 0.000 1.060 37 I HN -0.397 7.722 8.210 -0.143 0.005 0.418 38 L N -2.482 118.779 121.223 0.064 0.000 2.093 38 L HA -0.292 4.053 4.340 0.008 0.000 0.208 38 L C 1.804 178.714 176.870 0.066 0.000 1.085 38 L CA 2.594 57.468 54.840 0.057 0.000 0.755 38 L CB -0.447 41.647 42.059 0.059 0.000 0.904 38 L HN -0.449 7.709 8.230 0.050 0.102 0.435 39 F N -1.732 118.185 119.950 -0.055 0.000 2.025 39 F HA -0.239 4.269 4.527 -0.031 0.000 0.291 39 F C 1.355 177.143 175.800 -0.020 0.000 1.150 39 F CA 2.738 60.717 58.000 -0.035 0.000 1.166 39 F CB 0.610 39.589 39.000 -0.035 0.000 0.995 39 F HN -0.289 8.186 8.300 0.467 0.105 0.474 40 N N -6.981 111.843 118.700 0.208 0.000 2.162 40 N HA 0.140 4.925 4.740 0.075 0.000 0.232 40 N C -0.390 175.171 175.510 0.084 0.000 1.361 40 N CA -0.295 52.822 53.050 0.112 0.000 0.786 40 N CB 2.201 40.756 38.487 0.112 0.000 1.290 40 N HN -0.172 8.354 8.380 0.243 0.000 0.505 41 G N -0.312 108.535 108.800 0.079 0.000 2.713 41 G HA2 -0.182 3.821 3.960 0.073 0.000 0.170 41 G HA3 -0.182 3.804 3.960 0.044 0.000 0.170 41 G C -0.787 174.138 174.900 0.041 0.000 1.724 41 G CA 0.031 45.166 45.100 0.058 0.000 0.892 41 G HN -0.140 8.206 8.290 0.093 0.000 0.376 42 Q N -1.105 118.710 119.800 0.026 0.000 1.914 42 Q HA -0.561 3.784 4.340 0.009 0.000 0.217 42 Q C 0.976 176.989 176.000 0.022 0.000 2.819 42 Q CA 2.505 58.318 55.803 0.017 0.000 0.438 42 Q CB -0.665 28.082 28.738 0.015 0.000 0.787 42 Q HN 0.469 8.750 8.270 0.018 0.000 0.466 43 D N -1.807 118.608 120.400 0.025 0.000 2.486 43 D HA 0.067 4.722 4.640 0.025 0.000 0.243 43 D C -0.092 176.225 176.300 0.030 0.000 1.146 43 D CA -0.304 53.711 54.000 0.025 0.000 0.821 43 D CB 1.813 42.624 40.800 0.019 0.000 1.201 43 D HN 0.038 8.401 8.370 0.026 0.023 0.525 44 S N 1.296 117.017 115.700 0.035 0.000 2.560 44 S HA -0.140 4.349 4.470 0.031 0.000 0.276 44 S C 1.061 175.686 174.600 0.041 0.000 1.350 44 S CA 0.214 58.437 58.200 0.038 0.000 1.024 44 S CB 1.009 64.237 63.200 0.046 0.000 0.864 44 S HN -0.465 7.866 8.310 0.036 0.000 0.536 45 E N 5.022 125.244 120.200 0.035 0.000 2.365 45 E HA -0.035 4.334 4.350 0.032 0.000 0.188 45 E C -0.806 175.816 176.600 0.036 0.000 1.102 45 E CA 1.050 57.469 56.400 0.031 0.000 0.927 45 E CB -0.596 29.117 29.700 0.021 0.000 1.073 45 E HN 0.427 8.806 8.360 0.032 0.000 0.467 46 K N -3.066 117.367 120.400 0.055 0.000 2.414 46 K HA 0.210 4.557 4.320 0.046 0.000 0.204 46 K C -0.966 175.711 176.600 0.129 0.000 1.026 46 K CA -0.596 55.733 56.287 0.070 0.000 1.108 46 K CB -0.778 31.765 32.500 0.072 0.000 0.855 46 K HN -0.033 8.128 8.250 0.059 0.124 0.517 47 C N -4.685 114.694 119.300 0.132 0.000 3.882 47 C HA 0.416 5.131 4.460 0.425 0.000 0.340 47 C C 0.715 175.811 174.990 0.177 0.000 1.563 47 C CA -1.503 57.652 59.018 0.229 0.000 1.870 47 C CB 1.566 29.399 27.740 0.154 0.000 2.795 47 C HN -0.745 7.472 8.230 0.091 0.068 0.692 48 K N 1.990 122.441 120.400 0.086 0.000 2.280 48 K HA -0.335 4.026 4.320 0.068 0.000 0.202 48 K C 1.106 177.720 176.600 0.023 0.000 1.047 48 K CA 3.323 59.642 56.287 0.053 0.000 0.942 48 K CB -0.906 31.611 32.500 0.029 0.000 0.739 48 K HN 0.251 8.543 8.250 0.069 0.000 0.457 49 E N -0.342 119.831 120.200 -0.045 0.000 2.072 49 E HA -0.273 4.007 4.350 -0.117 0.000 0.191 49 E C 1.669 178.158 176.600 -0.184 0.000 0.985 49 E CA 2.183 58.476 56.400 -0.179 0.000 0.801 49 E CB -1.108 28.374 29.700 -0.362 0.000 0.750 49 E HN 0.185 8.485 8.360 -0.028 0.043 0.452 50 F N -1.177 118.781 119.950 0.013 0.000 2.186 50 F HA -0.259 4.288 4.527 0.034 0.000 0.299 50 F C 2.105 177.938 175.800 0.056 0.000 1.090 50 F CA 3.375 61.389 58.000 0.022 0.000 1.307 50 F CB -0.140 38.852 39.000 -0.013 0.000 1.019 50 F HN -0.998 7.307 8.300 0.009 0.000 0.489 51 I N -0.695 120.004 120.570 0.215 0.000 2.133 51 I HA -0.610 3.655 4.170 0.158 0.000 0.238 51 I C 1.927 178.146 176.117 0.170 0.000 1.074 51 I CA 4.423 65.820 61.300 0.162 0.000 1.342 51 I CB -0.437 37.627 38.000 0.106 0.000 1.053 51 I HN -0.355 7.981 8.210 0.210 0.000 0.404 52 E N -0.981 119.281 120.200 0.105 0.000 2.058 52 E HA -0.387 4.011 4.350 0.080 0.000 0.194 52 E C 2.494 179.142 176.600 0.079 0.000 0.997 52 E CA 3.106 59.551 56.400 0.075 0.000 0.801 52 E CB -0.706 29.013 29.700 0.033 0.000 0.746 52 E HN -0.311 8.098 8.360 0.082 0.000 0.450 53 K N -0.275 120.169 120.400 0.074 0.000 2.097 53 K HA -0.229 4.315 4.320 0.031 -0.206 0.206 53 K C 2.316 178.986 176.600 0.116 0.000 1.049 53 K CA 2.157 58.483 56.287 0.065 0.000 0.933 53 K CB -0.452 32.068 32.500 0.033 0.000 0.717 53 K HN -0.386 7.898 8.250 0.057 0.000 0.442 54 Y N 0.263 120.595 120.300 0.052 0.000 2.200 54 Y HA -0.416 4.165 4.550 0.051 0.000 0.290 54 Y C 1.447 177.375 175.900 0.046 0.000 1.137 54 Y CA 3.876 62.008 58.100 0.054 0.000 1.163 54 Y CB -0.023 38.476 38.460 0.066 0.000 0.988 54 Y HN -0.286 8.061 8.280 0.293 0.109 0.518 55 K N -1.715 118.752 120.400 0.111 0.000 2.002 55 K HA -0.491 3.827 4.320 -0.004 0.000 0.209 55 K C 2.258 178.841 176.600 -0.028 0.000 1.048 55 K CA 3.884 60.190 56.287 0.031 0.000 0.930 55 K CB -0.148 32.405 32.500 0.087 0.000 0.714 55 K HN -0.188 8.191 8.250 0.214 0.000 0.438 56 E N -1.835 118.363 120.200 -0.003 0.000 2.110 56 E HA -0.367 3.980 4.350 -0.005 0.000 0.193 56 E C 2.103 178.687 176.600 -0.026 0.000 0.988 56 E CA 2.842 59.237 56.400 -0.009 0.000 0.804 56 E CB -0.801 28.900 29.700 0.002 0.000 0.745 56 E HN -0.362 8.013 8.360 0.024 0.000 0.458 57 C N -0.089 119.179 119.300 -0.053 0.000 2.413 57 C HA -0.429 4.018 4.460 -0.021 0.000 0.278 57 C C 2.429 177.379 174.990 -0.066 0.000 1.224 57 C CA 5.114 64.094 59.018 -0.063 0.000 1.732 57 C CB -0.217 27.467 27.740 -0.094 0.000 2.050 57 C HN -0.309 7.882 8.230 -0.048 0.010 0.463 58 M N -1.517 117.981 119.600 -0.169 0.000 2.213 58 M HA -0.486 3.976 4.480 -0.030 0.000 0.263 58 M C 1.574 177.912 176.300 0.063 0.000 1.062 58 M CA 3.939 59.191 55.300 -0.080 0.000 1.105 58 M CB -0.337 32.137 32.600 -0.210 0.000 1.385 58 M HN -0.285 7.828 8.290 -0.295 0.000 0.417 59 K N 0.146 120.550 120.400 0.007 0.000 2.057 59 K HA -0.345 3.986 4.320 0.017 0.000 0.207 59 K C 2.492 179.095 176.600 0.005 0.000 1.049 59 K CA 3.041 59.335 56.287 0.010 0.000 0.931 59 K CB -0.168 32.330 32.500 -0.003 0.000 0.714 59 K HN -0.246 7.882 8.250 -0.034 0.102 0.440 60 G N -3.671 105.140 108.800 0.018 0.000 2.484 60 G HA2 -0.186 3.764 3.960 -0.017 0.000 0.218 60 G HA3 -0.186 3.785 3.960 0.017 0.000 0.218 60 G C 0.658 175.579 174.900 0.034 0.000 1.130 60 G CA 1.097 46.204 45.100 0.012 0.000 0.784 60 G HN -0.470 7.830 8.290 0.017 0.000 0.543 61 Y N 1.716 121.992 120.300 -0.041 0.000 2.114 61 Y HA -0.333 4.209 4.550 -0.013 0.000 0.284 61 Y C 0.426 176.304 175.900 -0.036 0.000 1.143 61 Y CA 1.884 59.974 58.100 -0.017 0.000 1.135 61 Y CB 1.188 39.655 38.460 0.011 0.000 0.980 61 Y HN -0.712 7.536 8.280 0.182 0.142 0.499 62 G N -4.599 104.081 108.800 -0.200 0.000 3.658 62 G HA2 -0.151 3.554 3.960 -0.426 0.000 0.220 62 G HA3 -0.151 3.366 3.960 -0.738 0.000 0.220 62 G C -1.291 173.208 174.900 -0.669 0.000 0.917 62 G CA -0.163 44.631 45.100 -0.510 0.000 0.865 62 G HN -0.588 7.752 8.290 0.082 0.000 0.652 63 F N 0.295 120.297 119.950 0.087 0.000 2.574 63 F HA 0.214 4.765 4.527 0.041 0.000 0.313 63 F C -1.784 174.060 175.800 0.073 0.000 1.130 63 F CA -0.913 57.142 58.000 0.092 0.000 0.936 63 F CB 3.716 42.803 39.000 0.144 0.000 1.219 63 F HN -0.730 7.760 8.300 0.316 0.000 0.445 64 E N 6.177 126.495 120.200 0.197 0.000 1.963 64 E HA 0.021 4.420 4.350 0.081 0.000 0.274 64 E C -0.931 175.743 176.600 0.124 0.000 1.061 64 E CA -0.427 56.042 56.400 0.114 0.000 0.847 64 E CB -0.260 29.482 29.700 0.070 0.000 1.083 64 E HN 0.197 8.670 8.360 0.187 0.000 0.402 65 V N 3.388 123.363 119.914 0.102 0.000 3.565 65 V HA -0.370 3.828 4.120 0.130 0.000 0.508 65 V C -2.370 173.791 176.094 0.111 0.000 0.682 65 V CA 0.552 62.923 62.300 0.118 0.000 2.059 65 V CB -0.262 31.636 31.823 0.125 0.000 2.484 65 V HN -0.229 7.996 8.190 0.059 0.000 0.510 66 P HA 0.106 4.531 4.420 0.009 0.000 0.267 66 P C -1.236 176.086 177.300 0.037 0.000 1.209 66 P CA 0.217 63.342 63.100 0.041 0.000 0.763 66 P CB 0.518 32.237 31.700 0.031 0.000 0.816 67 S N 3.388 119.099 115.700 0.018 0.000 2.549 67 S HA -0.092 4.400 4.470 0.036 0.000 0.279 67 S C 0.571 175.176 174.600 0.009 0.000 1.321 67 S CA 0.115 58.328 58.200 0.022 0.000 1.054 67 S CB 0.665 63.877 63.200 0.020 0.000 0.899 67 S HN -0.106 8.201 8.310 -0.004 0.000 0.497 68 A N 4.696 127.525 122.820 0.015 0.000 2.011 68 A HA -0.074 4.248 4.320 0.003 0.000 0.204 68 A C -0.412 177.176 177.584 0.007 0.000 1.520 68 A CA 0.160 52.203 52.037 0.009 0.000 0.819 68 A CB -0.112 18.895 19.000 0.012 0.000 1.087 68 A HN 0.573 8.736 8.150 0.022 0.000 0.526 69 N N 0.000 118.707 118.700 0.011 0.000 1.763 69 N HA 0.000 4.747 4.740 0.012 0.000 0.220 69 N CA 0.000 53.056 53.050 0.010 0.000 0.885 69 N CB 0.000 38.493 38.487 0.009 0.000 1.341 69 N HN 0.000 8.389 8.380 0.015 0.000 0.667