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 2l1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDS 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 4.474 4.480 -0.011 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 D N -0.021 120.374 120.400 -0.009 0.000 2.689 2 D HA 0.170 4.811 4.640 0.002 0.000 0.255 2 D C -0.903 175.395 176.300 -0.004 0.000 1.113 2 D CA -0.087 53.912 54.000 -0.002 0.000 1.115 2 D CB 1.935 42.736 40.800 0.003 0.000 1.334 2 D HN 0.011 8.375 8.370 -0.010 0.000 0.621 3 D N -0.373 120.032 120.400 0.009 0.000 2.689 3 D HA -0.265 4.391 4.640 0.026 0.000 0.237 3 D C 0.410 176.706 176.300 -0.008 0.000 1.148 3 D CA 1.076 55.082 54.000 0.010 0.000 0.656 3 D CB -0.288 40.513 40.800 0.001 0.000 1.050 3 D HN 0.189 8.571 8.370 0.019 0.000 0.426 4 I N -1.445 119.110 120.570 -0.024 0.000 2.494 4 I HA -0.261 3.851 4.170 -0.098 0.000 0.250 4 I C 1.279 177.304 176.117 -0.154 0.000 1.112 4 I CA 2.672 63.902 61.300 -0.116 0.000 1.438 4 I CB 0.335 38.221 38.000 -0.189 0.000 1.111 4 I HN -0.112 8.101 8.210 0.005 0.000 0.431 5 Y N -0.157 120.121 120.300 -0.035 0.000 2.263 5 Y HA -0.324 4.201 4.550 -0.042 0.000 0.292 5 Y C 1.885 177.752 175.900 -0.057 0.000 1.130 5 Y CA 3.026 61.097 58.100 -0.048 0.000 1.179 5 Y CB -0.822 37.603 38.460 -0.058 0.000 0.998 5 Y HN -0.150 8.192 8.280 0.104 0.000 0.532 6 K N -1.777 118.683 120.400 0.099 0.000 2.155 6 K HA -0.392 3.934 4.320 0.011 0.000 0.203 6 K C 1.538 178.143 176.600 0.009 0.000 1.052 6 K CA 2.546 58.850 56.287 0.028 0.000 0.948 6 K CB -0.391 32.118 32.500 0.014 0.000 0.728 6 K HN 0.300 8.615 8.250 0.108 0.000 0.448 7 A N -0.782 122.037 122.820 -0.000 0.000 1.908 7 A HA -0.243 4.251 4.320 -0.006 -0.178 0.218 7 A C 1.866 179.446 177.584 -0.006 0.000 1.181 7 A CA 3.321 55.352 52.037 -0.011 0.000 0.627 7 A CB -0.794 18.189 19.000 -0.029 0.000 0.818 7 A HN -0.556 7.577 8.150 -0.001 0.016 0.445 8 A N -2.412 120.404 122.820 -0.007 0.000 1.930 8 A HA -0.156 4.168 4.320 0.006 0.000 0.217 8 A C 2.242 179.841 177.584 0.025 0.000 1.175 8 A CA 2.568 54.611 52.037 0.009 0.000 0.627 8 A CB -0.936 18.071 19.000 0.012 0.000 0.815 8 A HN -0.530 7.605 8.150 -0.014 0.006 0.443 9 V N -1.482 118.438 119.914 0.010 0.000 2.295 9 V HA -0.618 3.488 4.120 -0.023 0.000 0.246 9 V C 1.956 178.052 176.094 0.003 0.000 1.049 9 V CA 4.083 66.371 62.300 -0.020 0.000 1.024 9 V CB -0.134 31.650 31.823 -0.065 0.000 0.648 9 V HN -0.679 7.428 8.190 0.013 0.091 0.447 10 E N -1.992 118.212 120.200 0.007 0.000 2.047 10 E HA -0.409 3.955 4.350 0.024 0.000 0.191 10 E C 2.387 179.007 176.600 0.032 0.000 0.987 10 E CA 3.255 59.667 56.400 0.019 0.000 0.799 10 E CB -0.156 29.551 29.700 0.011 0.000 0.752 10 E HN -0.024 8.337 8.360 0.001 0.000 0.449 11 Q N -1.816 118.000 119.800 0.027 0.000 1.909 11 Q HA -0.157 4.201 4.340 0.030 0.000 0.209 11 Q C 0.564 176.591 176.000 0.046 0.000 0.974 11 Q CA 1.624 57.445 55.803 0.030 0.000 0.851 11 Q CB 0.639 29.388 28.738 0.018 0.000 0.904 11 Q HN -0.587 7.694 8.270 0.019 0.000 0.445 12 L N -5.279 115.972 121.223 0.048 0.000 7.463 12 L HA -0.354 4.025 4.340 0.065 0.000 0.090 12 L C -0.637 176.267 176.870 0.057 0.000 1.277 12 L CA 1.201 56.081 54.840 0.068 0.000 1.534 12 L CB -0.222 41.902 42.059 0.109 0.000 2.792 12 L HN 0.061 8.313 8.230 0.036 0.000 1.138 13 T N -3.749 110.841 114.554 0.061 0.000 2.900 13 T HA 0.232 4.606 4.350 0.039 0.000 0.303 13 T C -0.021 174.706 174.700 0.046 0.000 1.142 13 T CA -1.816 60.309 62.100 0.042 0.000 1.007 13 T CB 1.185 70.067 68.868 0.023 0.000 1.156 13 T HN -0.338 7.948 8.240 0.077 0.000 0.490 14 E N 4.458 124.682 120.200 0.039 0.000 2.130 14 E HA -0.352 4.036 4.350 0.064 0.000 0.196 14 E C 1.926 178.539 176.600 0.022 0.000 0.998 14 E CA 3.640 60.065 56.400 0.042 0.000 0.806 14 E CB -0.026 29.692 29.700 0.030 0.000 0.738 14 E HN 0.644 9.024 8.360 0.033 0.000 0.459 15 E N -1.262 118.939 120.200 0.002 0.000 2.058 15 E HA -0.317 4.022 4.350 -0.018 0.000 0.194 15 E C 2.941 179.496 176.600 -0.074 0.000 0.997 15 E CA 3.175 59.560 56.400 -0.025 0.000 0.801 15 E CB -0.384 29.301 29.700 -0.024 0.000 0.746 15 E HN -0.510 7.844 8.360 0.006 0.009 0.450 16 Q N -1.644 118.102 119.800 -0.090 0.000 2.250 16 Q HA -0.139 3.971 4.340 -0.383 0.000 0.200 16 Q C 2.199 178.052 176.000 -0.245 0.000 0.941 16 Q CA 2.211 57.861 55.803 -0.255 0.000 0.872 16 Q CB 0.268 28.921 28.738 -0.142 0.000 0.965 16 Q HN -0.551 7.696 8.270 -0.039 0.000 0.480 17 K N 1.022 121.446 120.400 0.040 0.000 2.001 17 K HA -0.349 4.235 4.320 0.440 0.000 0.208 17 K C 2.248 179.009 176.600 0.267 0.000 1.048 17 K CA 3.265 59.703 56.287 0.252 0.000 0.932 17 K CB -0.259 32.372 32.500 0.218 0.000 0.715 17 K HN 0.505 8.671 8.250 0.042 0.109 0.437 18 N N -1.260 117.524 118.700 0.141 0.000 2.223 18 N HA -0.312 4.529 4.740 0.169 0.000 0.185 18 N C 1.780 177.366 175.510 0.126 0.000 1.016 18 N CA 3.491 56.621 53.050 0.133 0.000 0.863 18 N CB 0.003 38.529 38.487 0.065 0.000 0.983 18 N HN 0.031 8.352 8.380 0.089 0.112 0.429 19 E N 0.252 120.452 120.200 0.001 0.000 2.051 19 E HA -0.302 4.055 4.350 0.012 0.000 0.192 19 E C 2.574 179.224 176.600 0.083 0.000 0.991 19 E CA 3.180 59.544 56.400 -0.060 0.000 0.799 19 E CB -0.335 29.189 29.700 -0.292 0.000 0.748 19 E HN -0.746 7.476 8.360 -0.060 0.102 0.449 20 F N -1.748 118.351 119.950 0.250 0.000 2.171 20 F HA -0.313 4.454 4.527 0.399 0.000 0.300 20 F C 2.115 178.273 175.800 0.596 0.000 1.090 20 F CA 2.360 60.578 58.000 0.364 0.000 1.293 20 F CB -0.629 38.438 39.000 0.112 0.000 1.013 20 F HN -0.335 7.880 8.300 -0.142 0.000 0.486 21 K N -0.114 120.744 120.400 0.763 0.000 2.026 21 K HA -0.376 4.406 4.320 0.770 0.000 0.208 21 K C 1.938 178.793 176.600 0.426 0.000 1.048 21 K CA 2.582 59.234 56.287 0.607 0.000 0.929 21 K CB -0.776 31.899 32.500 0.292 0.000 0.713 21 K HN -0.495 8.039 8.250 0.641 0.100 0.439 22 A N -1.978 121.030 122.820 0.313 0.000 1.969 22 A HA 0.031 4.565 4.320 0.178 -0.107 0.218 22 A C 1.975 179.717 177.584 0.263 0.000 1.169 22 A CA 2.549 54.719 52.037 0.222 0.000 0.635 22 A CB -0.448 18.641 19.000 0.149 0.000 0.810 22 A HN -0.075 8.249 8.150 0.289 0.000 0.445 23 A N -3.482 119.573 122.820 0.393 0.000 2.218 23 A HA 0.042 4.554 4.320 0.321 0.000 0.209 23 A C 1.241 179.102 177.584 0.461 0.000 1.168 23 A CA 1.645 53.963 52.037 0.467 0.000 0.804 23 A CB -0.450 18.929 19.000 0.631 0.000 0.834 23 A HN -0.049 8.260 8.150 0.451 0.111 0.482 24 F N 0.418 120.479 119.950 0.186 0.000 2.220 24 F HA -0.184 3.756 4.527 -0.978 0.000 0.290 24 F C 0.299 176.057 175.800 -0.070 0.000 1.080 24 F CA 2.560 60.410 58.000 -0.250 0.000 1.318 24 F CB 1.239 40.253 39.000 0.024 0.000 1.063 24 F HN -0.419 8.047 8.300 0.583 0.184 0.498 25 D N -0.428 120.013 120.400 0.068 0.000 2.149 25 D HA -0.368 4.176 4.640 -0.159 0.000 0.198 25 D C 1.754 177.985 176.300 -0.114 0.000 0.990 25 D CA 3.286 57.253 54.000 -0.054 0.000 0.839 25 D CB -0.604 40.244 40.800 0.081 0.000 0.948 25 D HN -0.479 8.080 8.370 0.314 0.000 0.460 26 I N -0.978 119.558 120.570 -0.058 0.000 2.315 26 I HA -0.436 3.680 4.170 -0.090 0.000 0.248 26 I C 1.521 177.532 176.117 -0.176 0.000 1.117 26 I CA 2.599 63.839 61.300 -0.100 0.000 1.404 26 I CB 0.003 37.957 38.000 -0.077 0.000 1.071 26 I HN -0.838 7.371 8.210 0.013 0.009 0.419 27 F N -2.187 117.603 119.950 -0.266 0.000 2.113 27 F HA -0.276 4.146 4.527 -0.175 0.000 0.297 27 F C 0.625 176.222 175.800 -0.338 0.000 1.103 27 F CA 2.742 60.562 58.000 -0.302 0.000 1.248 27 F CB 0.851 39.562 39.000 -0.481 0.000 0.999 27 F HN -1.005 7.167 8.300 -0.043 0.103 0.475 28 V N -1.365 118.378 119.914 -0.284 0.000 2.275 28 V HA 0.215 4.467 4.120 -0.159 -0.229 0.272 28 V C -1.100 174.873 176.094 -0.202 0.000 1.028 28 V CA -1.568 60.566 62.300 -0.276 0.000 0.810 28 V CB 0.068 31.603 31.823 -0.480 0.000 1.043 28 V HN -0.393 7.518 8.190 -0.465 0.000 0.453 29 L N 8.177 129.327 121.223 -0.121 0.000 2.316 29 L HA 0.411 4.702 4.340 -0.080 0.000 0.207 29 L C 1.160 177.997 176.870 -0.055 0.000 1.070 29 L CA 0.465 55.257 54.840 -0.081 0.000 0.820 29 L CB 0.708 42.725 42.059 -0.069 0.000 0.992 29 L HN 0.232 8.624 8.230 -0.105 -0.225 0.466 30 G N -1.964 106.806 108.800 -0.050 0.000 4.855 30 G HA2 0.123 4.067 3.960 -0.025 0.000 0.275 30 G HA3 0.123 4.067 3.960 -0.027 0.000 0.275 30 G C -1.919 172.964 174.900 -0.028 0.000 1.282 30 G CA 0.251 45.332 45.100 -0.031 0.000 0.930 30 G HN -0.732 7.706 8.290 -0.057 -0.183 0.575 31 A N 0.547 123.347 122.820 -0.034 0.000 2.293 31 A HA 0.374 4.684 4.320 -0.017 0.000 0.312 31 A C -0.684 176.896 177.584 -0.007 0.000 1.309 31 A CA -1.221 50.802 52.037 -0.024 0.000 0.839 31 A CB 0.543 19.517 19.000 -0.043 0.000 1.155 31 A HN -0.309 7.814 8.150 -0.045 0.000 0.501 32 E N 3.906 124.107 120.200 0.001 0.000 3.296 32 E HA -0.471 3.885 4.350 0.010 0.000 0.422 32 E C -0.825 175.786 176.600 0.018 0.000 1.557 32 E CA 2.460 58.868 56.400 0.012 0.000 1.302 32 E CB -1.165 28.546 29.700 0.019 0.000 1.497 32 E HN 0.689 9.048 8.360 -0.001 0.000 0.467 33 D N 2.294 122.713 120.400 0.032 0.000 2.755 33 D HA 0.086 4.745 4.640 0.031 0.000 0.257 33 D C -0.319 176.021 176.300 0.067 0.000 1.291 33 D CA -0.283 53.742 54.000 0.041 0.000 0.836 33 D CB 0.257 41.082 40.800 0.042 0.000 1.059 33 D HN 0.002 8.395 8.370 0.038 0.000 0.486 34 G N 0.037 108.871 108.800 0.057 0.000 2.270 34 G HA2 -0.412 3.553 3.960 0.009 0.000 0.224 34 G HA3 -0.412 3.636 3.960 0.147 0.000 0.224 34 G C -1.016 173.986 174.900 0.170 0.000 1.079 34 G CA -0.037 45.116 45.100 0.089 0.000 0.807 34 G HN -0.044 8.195 8.290 0.028 0.069 0.492 35 C N -0.218 119.133 119.300 0.084 0.000 2.364 35 C HA 0.123 4.897 4.460 0.390 -0.080 0.324 35 C C -0.752 174.231 174.990 -0.011 0.000 1.234 35 C CA 0.046 59.153 59.018 0.147 0.000 1.417 35 C CB 1.955 29.772 27.740 0.129 0.000 2.101 35 C HN -0.320 7.928 8.230 0.030 0.000 0.466 36 I N 6.496 127.013 120.570 -0.088 0.000 2.769 36 I HA -0.238 3.833 4.170 -0.166 0.000 0.285 36 I C -1.105 174.995 176.117 -0.029 0.000 1.173 36 I CA 1.756 62.975 61.300 -0.135 0.000 1.389 36 I CB -0.144 37.722 38.000 -0.225 0.000 1.404 36 I HN 0.209 8.411 8.210 -0.012 0.000 0.544 37 S N 5.918 121.608 115.700 -0.018 0.000 2.748 37 S HA 0.330 4.805 4.470 0.009 0.000 0.299 37 S C 1.363 175.970 174.600 0.011 0.000 1.119 37 S CA -1.980 56.222 58.200 0.003 0.000 0.997 37 S CB 1.890 65.092 63.200 0.003 0.000 1.223 37 S HN -0.186 8.107 8.310 -0.028 0.000 0.541 38 T N 1.519 116.080 114.554 0.012 0.000 2.720 38 T HA -0.386 3.976 4.350 0.020 0.000 0.268 38 T C 1.987 176.701 174.700 0.024 0.000 1.037 38 T CA 4.819 66.930 62.100 0.018 0.000 1.144 38 T CB -0.058 68.817 68.868 0.012 0.000 0.864 38 T HN 0.547 8.793 8.240 0.010 0.000 0.444 39 K N 0.786 121.196 120.400 0.017 0.000 2.057 39 K HA -0.357 3.973 4.320 0.016 0.000 0.207 39 K C 2.283 178.898 176.600 0.025 0.000 1.049 39 K CA 3.809 60.105 56.287 0.015 0.000 0.931 39 K CB -0.196 32.308 32.500 0.006 0.000 0.714 39 K HN 0.152 8.409 8.250 0.012 0.000 0.440 40 E N -0.184 120.033 120.200 0.028 0.000 2.047 40 E HA -0.314 4.051 4.350 0.025 0.000 0.191 40 E C 2.192 178.877 176.600 0.141 0.000 0.987 40 E CA 2.476 58.908 56.400 0.054 0.000 0.799 40 E CB -0.875 28.843 29.700 0.029 0.000 0.752 40 E HN -0.140 8.230 8.360 0.018 0.000 0.449 41 L N -0.435 120.875 121.223 0.145 0.000 2.046 41 L HA -0.220 4.370 4.340 0.417 0.000 0.208 41 L C 1.945 178.908 176.870 0.155 0.000 1.077 41 L CA 2.800 57.767 54.840 0.211 0.000 0.747 41 L CB -0.506 41.611 42.059 0.097 0.000 0.896 41 L HN -0.083 8.198 8.230 0.085 0.000 0.432 42 G N -2.515 106.336 108.800 0.085 0.000 2.432 42 G HA2 -0.467 3.527 3.960 0.057 0.000 0.219 42 G HA3 -0.467 3.516 3.960 0.038 0.000 0.219 42 G C 0.736 175.663 174.900 0.044 0.000 1.135 42 G CA 2.024 47.157 45.100 0.055 0.000 0.767 42 G HN 0.224 8.556 8.290 0.069 0.000 0.550 43 K N 1.541 121.963 120.400 0.037 0.000 2.032 43 K HA -0.316 4.000 4.320 -0.006 0.000 0.209 43 K C 2.510 179.102 176.600 -0.013 0.000 1.048 43 K CA 2.995 59.281 56.287 -0.001 0.000 0.927 43 K CB -0.131 32.354 32.500 -0.024 0.000 0.712 43 K HN -0.594 7.561 8.250 0.049 0.124 0.441 44 V N -0.843 119.071 119.914 0.001 0.000 2.667 44 V HA -0.433 3.637 4.120 -0.083 0.000 0.252 44 V C 1.855 177.975 176.094 0.042 0.000 1.065 44 V CA 3.574 65.863 62.300 -0.019 0.000 1.083 44 V CB -0.043 31.779 31.823 -0.003 0.000 0.692 44 V HN -0.795 7.426 8.190 0.052 0.000 0.468 45 M N -1.199 118.443 119.600 0.070 0.000 2.149 45 M HA -0.399 4.121 4.480 0.068 0.000 0.261 45 M C 2.058 178.377 176.300 0.031 0.000 1.064 45 M CA 3.189 58.523 55.300 0.057 0.000 1.102 45 M CB -0.997 31.636 32.600 0.056 0.000 1.369 45 M HN -0.437 7.790 8.290 0.087 0.115 0.408 46 R N -1.502 119.010 120.500 0.019 0.000 2.120 46 R HA -0.259 4.208 4.340 0.010 -0.121 0.234 46 R C 2.247 178.549 176.300 0.003 0.000 1.123 46 R CA 3.001 59.105 56.100 0.008 0.000 0.975 46 R CB -0.163 30.137 30.300 0.001 0.000 0.866 46 R HN -0.580 7.693 8.270 0.019 0.009 0.446 47 M N -3.478 116.120 119.600 -0.002 0.000 2.159 47 M HA -0.300 4.173 4.480 -0.011 0.000 0.263 47 M C 2.007 178.309 176.300 0.004 0.000 1.063 47 M CA 2.458 57.754 55.300 -0.007 0.000 1.110 47 M CB -0.659 31.929 32.600 -0.021 0.000 1.374 47 M HN -0.764 7.400 8.290 -0.003 0.124 0.411 48 L N -3.275 117.957 121.223 0.014 0.000 2.093 48 L HA -0.168 4.182 4.340 0.018 0.000 0.208 48 L C 0.947 177.825 176.870 0.014 0.000 1.085 48 L CA 1.376 56.227 54.840 0.019 0.000 0.755 48 L CB 0.990 43.066 42.059 0.029 0.000 0.904 48 L HN -0.686 7.545 8.230 0.019 0.011 0.435 49 G N -4.436 104.371 108.800 0.012 0.000 2.276 49 G HA2 -0.191 3.773 3.960 0.006 0.000 0.177 49 G HA3 -0.191 3.774 3.960 0.009 0.000 0.177 49 G C -1.196 173.710 174.900 0.010 0.000 1.017 49 G CA -0.668 44.437 45.100 0.009 0.000 0.750 49 G HN -0.701 7.514 8.290 0.013 0.083 0.506 50 Q N 0.222 120.030 119.800 0.013 0.000 2.356 50 Q HA 0.181 4.527 4.340 0.010 0.000 0.270 50 Q C -1.658 174.350 176.000 0.014 0.000 1.058 50 Q CA -1.039 54.772 55.803 0.013 0.000 0.802 50 Q CB 3.104 31.851 28.738 0.016 0.000 1.303 50 Q HN -0.621 7.659 8.270 0.016 0.000 0.444 51 N N 2.976 121.683 118.700 0.011 0.000 2.851 51 N HA 0.302 5.050 4.740 0.014 0.000 0.248 51 N C -1.595 173.922 175.510 0.011 0.000 1.221 51 N CA -1.843 51.214 53.050 0.011 0.000 0.847 51 N CB 0.845 39.336 38.487 0.007 0.000 1.150 51 N HN 0.224 8.610 8.380 0.009 0.000 0.507 52 P HA 0.255 4.681 4.420 0.009 0.000 0.276 52 P C -1.029 176.278 177.300 0.011 0.000 1.261 52 P CA -0.775 62.333 63.100 0.012 0.000 0.800 52 P CB 0.736 32.444 31.700 0.014 0.000 1.066 53 T N -3.248 111.311 114.554 0.009 0.000 2.788 53 T HA 0.122 4.476 4.350 0.007 0.000 0.287 53 T C -0.014 174.691 174.700 0.009 0.000 1.007 53 T CA -2.287 59.817 62.100 0.008 0.000 1.005 53 T CB -0.153 68.718 68.868 0.006 0.000 1.012 53 T HN -0.182 8.063 8.240 0.008 0.000 0.530 54 P HA -0.109 4.318 4.420 0.012 0.000 0.220 54 P C 1.333 178.637 177.300 0.007 0.000 1.148 54 P CA 2.129 65.235 63.100 0.009 0.000 0.803 54 P CB 0.142 31.846 31.700 0.007 0.000 0.782 55 E N -1.769 118.434 120.200 0.006 0.000 2.110 55 E HA -0.295 4.057 4.350 0.003 0.000 0.193 55 E C 2.083 178.685 176.600 0.004 0.000 0.988 55 E CA 3.993 60.395 56.400 0.004 0.000 0.804 55 E CB -0.806 28.896 29.700 0.003 0.000 0.745 55 E HN 0.456 8.789 8.360 0.005 0.030 0.458 56 E N 0.065 120.268 120.200 0.005 0.000 2.070 56 E HA -0.328 4.023 4.350 0.003 0.000 0.197 56 E C 2.062 178.665 176.600 0.005 0.000 1.004 56 E CA 3.003 59.406 56.400 0.005 0.000 0.805 56 E CB -0.320 29.384 29.700 0.008 0.000 0.744 56 E HN -0.713 7.651 8.360 0.006 0.000 0.451 57 L N -3.623 117.605 121.223 0.009 0.000 2.240 57 L HA 0.002 4.347 4.340 0.008 0.000 0.211 57 L C 2.420 179.292 176.870 0.004 0.000 1.106 57 L CA 0.929 55.775 54.840 0.010 0.000 0.793 57 L CB -1.452 40.618 42.059 0.018 0.000 0.927 57 L HN -0.669 7.567 8.230 0.011 0.000 0.446 58 Q N 0.985 120.788 119.800 0.004 0.000 2.181 58 Q HA -0.392 3.950 4.340 0.003 0.000 0.205 58 Q C 2.239 178.238 176.000 -0.002 0.000 0.980 58 Q CA 3.226 59.030 55.803 0.002 0.000 0.862 58 Q CB -0.872 27.867 28.738 0.003 0.000 0.905 58 Q HN 0.258 8.434 8.270 0.005 0.097 0.429 59 E N -0.026 120.172 120.200 -0.004 0.000 2.106 59 E HA -0.243 4.102 4.350 -0.008 0.000 0.192 59 E C 2.192 178.784 176.600 -0.014 0.000 0.984 59 E CA 2.448 58.843 56.400 -0.008 0.000 0.806 59 E CB -0.527 29.169 29.700 -0.007 0.000 0.750 59 E HN -0.404 7.939 8.360 -0.002 0.015 0.458 60 M N 0.334 119.926 119.600 -0.013 0.000 2.117 60 M HA -0.379 4.083 4.480 -0.029 0.000 0.262 60 M C 2.121 178.407 176.300 -0.024 0.000 1.065 60 M CA 4.627 59.914 55.300 -0.022 0.000 1.114 60 M CB 0.172 32.763 32.600 -0.016 0.000 1.361 60 M HN -0.823 7.364 8.290 -0.008 0.097 0.408 61 I N -0.370 120.192 120.570 -0.014 0.000 2.394 61 I HA -0.509 3.655 4.170 -0.011 0.000 0.251 61 I C 1.254 177.364 176.117 -0.012 0.000 1.136 61 I CA 3.767 65.061 61.300 -0.009 0.000 1.425 61 I CB 0.213 38.213 38.000 0.000 0.000 1.079 61 I HN 0.189 8.394 8.210 -0.008 0.000 0.425 62 D N -0.265 120.127 120.400 -0.012 0.000 2.149 62 D HA -0.168 4.611 4.640 -0.009 -0.145 0.201 62 D C 1.767 178.055 176.300 -0.020 0.000 0.972 62 D CA 3.037 57.029 54.000 -0.013 0.000 0.835 62 D CB 0.013 40.807 40.800 -0.010 0.000 0.966 62 D HN -0.513 7.749 8.370 -0.011 0.102 0.476 63 E N -1.115 119.069 120.200 -0.027 0.000 2.106 63 E HA -0.214 4.117 4.350 -0.032 0.000 0.192 63 E C 1.386 177.958 176.600 -0.047 0.000 0.984 63 E CA 2.649 59.027 56.400 -0.037 0.000 0.806 63 E CB 0.520 30.194 29.700 -0.044 0.000 0.750 63 E HN -0.374 7.970 8.360 -0.025 0.000 0.458 64 V N -7.856 112.029 119.914 -0.049 0.000 3.565 64 V HA 0.234 4.311 4.120 -0.072 0.000 0.260 64 V C -0.233 175.836 176.094 -0.042 0.000 1.231 64 V CA -0.638 61.625 62.300 -0.061 0.000 1.100 64 V CB 0.629 32.406 31.823 -0.077 0.000 0.807 64 V HN -0.729 7.435 8.190 -0.042 0.000 0.454 65 D N 0.941 121.326 120.400 -0.026 0.000 2.738 65 D HA 0.158 4.788 4.640 -0.016 0.000 0.237 65 D C -2.067 174.227 176.300 -0.009 0.000 1.123 65 D CA -0.150 53.842 54.000 -0.013 0.000 0.856 65 D CB 3.232 44.032 40.800 -0.000 0.000 1.552 65 D HN -0.231 8.033 8.370 -0.024 0.091 0.480 66 E N 3.791 123.987 120.200 -0.006 0.000 3.957 66 E HA 0.089 4.437 4.350 -0.003 0.000 0.172 66 E C -1.217 175.382 176.600 -0.001 0.000 1.032 66 E CA 0.260 56.657 56.400 -0.004 0.000 1.491 66 E CB 0.134 29.830 29.700 -0.008 0.000 1.151 66 E HN 0.230 8.586 8.360 -0.006 0.000 0.410 67 D N -1.074 119.328 120.400 0.003 0.000 2.349 67 D HA 0.010 4.652 4.640 0.004 0.000 0.214 67 D C 1.114 177.419 176.300 0.007 0.000 1.063 67 D CA -0.357 53.647 54.000 0.005 0.000 0.847 67 D CB 0.162 40.967 40.800 0.008 0.000 0.933 67 D HN -0.309 8.230 8.370 0.004 -0.166 0.513 68 G N -0.060 108.745 108.800 0.007 0.000 2.313 68 G HA2 -0.316 3.648 3.960 0.006 0.000 0.215 68 G HA3 -0.316 3.649 3.960 0.008 0.000 0.215 68 G C 0.565 175.472 174.900 0.011 0.000 1.023 68 G CA -0.037 45.068 45.100 0.008 0.000 0.626 68 G HN -0.048 8.182 8.290 0.006 0.063 0.503 69 S N 2.554 118.263 115.700 0.015 0.000 2.368 69 S HA -0.245 4.236 4.470 0.018 0.000 0.224 69 S C 1.565 176.175 174.600 0.018 0.000 1.029 69 S CA 1.516 59.728 58.200 0.019 0.000 0.988 69 S CB 1.060 64.276 63.200 0.027 0.000 0.838 69 S HN -0.365 8.089 8.310 0.015 -0.135 0.462 70 G N 1.944 110.754 108.800 0.016 0.000 2.176 70 G HA2 -0.320 3.669 3.960 0.009 0.000 0.252 70 G HA3 -0.320 3.647 3.960 0.011 0.000 0.252 70 G C -0.890 174.021 174.900 0.018 0.000 1.024 70 G CA 0.696 45.803 45.100 0.013 0.000 0.755 70 G HN -0.511 8.060 8.290 0.015 -0.272 0.507 71 T N -1.354 113.217 114.554 0.029 0.000 2.912 71 T HA 0.176 4.544 4.350 0.030 0.000 0.299 71 T C -1.440 173.297 174.700 0.063 0.000 1.052 71 T CA -1.156 60.968 62.100 0.041 0.000 0.996 71 T CB 3.586 72.483 68.868 0.047 0.000 1.070 71 T HN -0.453 7.946 8.240 0.030 -0.140 0.465 72 V N 6.762 126.721 119.914 0.075 0.000 2.415 72 V HA -0.108 4.223 4.120 0.082 -0.161 0.267 72 V C -0.965 175.277 176.094 0.247 0.000 1.042 72 V CA 0.553 62.927 62.300 0.123 0.000 1.000 72 V CB -0.486 31.406 31.823 0.116 0.000 1.015 72 V HN 0.654 8.876 8.190 0.053 0.000 0.478 73 D N 8.273 128.780 120.400 0.178 0.000 2.440 73 D HA 0.122 4.963 4.640 0.335 0.000 0.269 73 D C 0.702 176.965 176.300 -0.061 0.000 1.249 73 D CA -0.504 53.600 54.000 0.174 0.000 1.055 73 D CB 1.058 41.904 40.800 0.077 0.000 1.104 73 D HN -0.054 8.718 8.370 0.100 -0.342 0.561 74 F N 0.824 120.396 119.950 -0.631 0.000 2.102 74 F HA -0.404 3.025 4.527 -1.830 0.000 0.298 74 F C 0.939 176.546 175.800 -0.322 0.000 1.105 74 F CA 4.323 61.743 58.000 -0.965 0.000 1.239 74 F CB 0.486 39.038 39.000 -0.746 0.000 0.991 74 F HN 0.421 8.623 8.300 -0.163 0.000 0.474 75 D N -2.162 118.046 120.400 -0.320 0.000 2.084 75 D HA -0.306 4.018 4.640 -0.527 0.000 0.194 75 D C 1.902 178.019 176.300 -0.304 0.000 0.990 75 D CA 4.343 58.139 54.000 -0.340 0.000 0.826 75 D CB -0.418 40.328 40.800 -0.090 0.000 0.971 75 D HN 0.031 8.381 8.370 -0.033 0.000 0.453 76 E N 0.189 120.292 120.200 -0.161 0.000 2.118 76 E HA -0.391 3.876 4.350 -0.137 0.000 0.195 76 E C 1.955 178.471 176.600 -0.140 0.000 0.992 76 E CA 3.108 59.438 56.400 -0.118 0.000 0.804 76 E CB -0.207 29.477 29.700 -0.027 0.000 0.741 76 E HN -0.060 8.238 8.360 -0.103 0.000 0.458 77 F N 1.051 120.839 119.950 -0.270 0.000 2.102 77 F HA -0.290 4.110 4.527 -0.211 0.000 0.298 77 F C 1.072 176.572 175.800 -0.500 0.000 1.105 77 F CA 3.266 61.109 58.000 -0.262 0.000 1.239 77 F CB 0.190 39.177 39.000 -0.021 0.000 0.991 77 F HN 0.012 8.315 8.300 0.022 0.011 0.474 78 L N -1.612 119.120 121.223 -0.818 0.000 2.156 78 L HA -0.281 2.760 4.340 -2.165 0.000 0.208 78 L C 1.321 177.654 176.870 -0.896 0.000 1.095 78 L CA 3.527 57.560 54.840 -1.345 0.000 0.770 78 L CB -0.627 40.742 42.059 -1.150 0.000 0.914 78 L HN -0.106 7.743 8.230 -0.634 0.000 0.439 79 V N 0.707 120.291 119.914 -0.550 0.000 2.427 79 V HA -0.468 3.478 4.120 -0.290 0.000 0.248 79 V C 1.832 177.714 176.094 -0.352 0.000 1.051 79 V CA 4.904 66.996 62.300 -0.347 0.000 1.048 79 V CB -0.209 31.473 31.823 -0.233 0.000 0.666 79 V HN 0.427 8.110 8.190 -0.498 0.208 0.456 80 M N -0.469 118.900 119.600 -0.385 0.000 2.296 80 M HA -0.459 3.848 4.480 -0.288 0.000 0.265 80 M C 1.501 177.566 176.300 -0.392 0.000 1.064 80 M CA 3.563 58.657 55.300 -0.343 0.000 1.109 80 M CB -0.012 32.410 32.600 -0.295 0.000 1.396 80 M HN -0.058 7.888 8.290 -0.402 0.103 0.430 81 M N -1.441 117.831 119.600 -0.546 0.000 2.064 81 M HA -0.299 3.980 4.480 -0.334 0.000 0.260 81 M C 2.406 178.569 176.300 -0.229 0.000 1.073 81 M CA 3.071 58.110 55.300 -0.436 0.000 1.124 81 M CB -0.630 31.515 32.600 -0.759 0.000 1.326 81 M HN -0.592 7.136 8.290 -0.718 0.132 0.410 82 V N -4.473 115.313 119.914 -0.214 0.000 2.469 82 V HA -0.532 3.636 4.120 0.080 0.000 0.251 82 V C 1.724 177.765 176.094 -0.088 0.000 1.064 82 V CA 3.487 65.786 62.300 -0.001 0.000 1.066 82 V CB -0.617 31.258 31.823 0.087 0.000 0.667 82 V HN -0.636 7.341 8.190 -0.356 0.000 0.461 83 R N -0.920 119.344 120.500 -0.394 0.000 2.096 83 R HA -0.303 2.955 4.340 -1.803 0.000 0.240 83 R C 2.219 178.237 176.300 -0.471 0.000 1.139 83 R CA 3.688 59.299 56.100 -0.815 0.000 0.952 83 R CB -0.294 29.686 30.300 -0.533 0.000 0.854 83 R HN -0.554 7.491 8.270 -0.338 0.023 0.436 84 C N -3.452 115.706 119.300 -0.237 0.000 2.697 84 C HA 0.044 4.439 4.460 -0.109 0.000 0.267 84 C C 0.796 175.770 174.990 -0.026 0.000 1.278 84 C CA 1.575 60.525 59.018 -0.113 0.000 1.708 84 C CB -0.287 27.395 27.740 -0.097 0.000 1.860 84 C HN -0.407 7.683 8.230 -0.233 0.000 0.589 85 M N -0.065 119.539 119.600 0.006 0.000 2.558 85 M HA -0.213 4.298 4.480 0.051 0.000 0.255 85 M C -0.164 176.203 176.300 0.111 0.000 1.113 85 M CA 1.469 56.809 55.300 0.068 0.000 1.097 85 M CB -0.399 32.257 32.600 0.093 0.000 1.426 85 M HN -0.763 7.307 8.290 -0.032 0.200 0.488 86 K N -3.460 117.052 120.400 0.185 0.000 1.016 86 K HA -0.314 4.190 4.320 0.306 0.000 0.786 86 K C -1.732 174.947 176.600 0.133 0.000 1.947 86 K CA 1.588 57.995 56.287 0.200 0.000 1.330 86 K CB -0.375 32.185 32.500 0.100 0.000 2.468 86 K HN -0.589 7.727 8.250 0.190 0.049 0.366 87 D N -1.362 119.060 120.400 0.037 0.000 2.569 87 D HA 0.056 4.684 4.640 -0.020 0.000 0.266 87 D C -0.469 175.826 176.300 -0.007 0.000 1.164 87 D CA -0.561 53.423 54.000 -0.027 0.000 1.071 87 D CB 1.080 41.813 40.800 -0.111 0.000 1.183 87 D HN -0.116 8.275 8.370 0.035 0.000 0.613 88 D N -2.464 117.925 120.400 -0.018 0.000 2.338 88 D HA -0.014 4.626 4.640 0.001 0.000 0.208 88 D C 0.760 177.052 176.300 -0.013 0.000 0.997 88 D CA 0.485 54.479 54.000 -0.008 0.000 0.880 88 D CB 0.221 41.016 40.800 -0.008 0.000 0.980 88 D HN 0.000 8.351 8.370 -0.033 0.000 0.509 89 S N 0.000 115.686 115.700 -0.024 0.000 2.498 89 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 89 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 89 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 89 S HN 0.000 8.397 8.310 -0.035 -0.108 0.517