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 1oq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSEQKEIAM QVSGMTCAAC AARIEKGLKR MPGVTDANVN LATETVNVIY DATA SEQUENCE DPAETGTAAI QEKIEKLGYH VVIEGR 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 4.482 4.480 0.003 0.000 0.000 1 M C 0.000 176.303 176.300 0.005 0.000 0.000 1 M CA 0.000 55.302 55.300 0.003 0.000 0.000 1 M CB 0.000 32.602 32.600 0.003 0.000 0.000 2 L N 1.864 123.091 121.223 0.006 0.000 1.960 2 L HA -0.066 4.278 4.340 0.006 0.000 0.209 2 L C 0.726 177.602 176.870 0.009 0.000 1.090 2 L CA 1.477 56.321 54.840 0.007 0.000 0.759 2 L CB -0.824 41.239 42.059 0.007 0.000 0.892 2 L HN 0.208 8.442 8.230 0.006 0.000 0.436 3 S N -1.007 114.700 115.700 0.012 0.000 2.584 3 S HA -0.034 4.446 4.470 0.017 0.000 0.270 3 S C -1.289 173.320 174.600 0.014 0.000 1.346 3 S CA 0.103 58.312 58.200 0.016 0.000 1.018 3 S CB 0.588 63.801 63.200 0.021 0.000 0.899 3 S HN -0.325 7.992 8.310 0.011 0.000 0.542 4 E N 1.346 121.556 120.200 0.017 0.000 2.255 4 E HA 0.187 4.541 4.350 0.007 0.000 0.256 4 E C -1.712 174.899 176.600 0.017 0.000 0.887 4 E CA -0.675 55.732 56.400 0.012 0.000 0.782 4 E CB 1.375 31.080 29.700 0.008 0.000 1.214 4 E HN 0.182 8.556 8.360 0.023 0.000 0.417 5 Q N 2.755 122.561 119.800 0.010 0.000 2.185 5 Q HA 0.016 4.380 4.340 0.040 0.000 0.225 5 Q C -1.200 174.777 176.000 -0.037 0.000 0.983 5 Q CA -0.714 55.093 55.803 0.007 0.000 0.950 5 Q CB 2.221 30.963 28.738 0.008 0.000 1.176 5 Q HN 0.212 8.483 8.270 0.003 0.000 0.510 6 K N -2.208 118.129 120.400 -0.104 0.000 2.555 6 K HA 0.312 4.559 4.320 -0.122 0.000 0.279 6 K C -2.077 174.317 176.600 -0.343 0.000 0.986 6 K CA -1.118 55.065 56.287 -0.173 0.000 0.880 6 K CB 4.654 37.074 32.500 -0.133 0.000 1.474 6 K HN 0.726 8.906 8.250 -0.118 0.000 0.433 7 E N 1.575 121.614 120.200 -0.269 0.000 2.349 7 E HA 0.361 4.640 4.350 -0.362 -0.146 0.265 7 E C -0.875 175.534 176.600 -0.319 0.000 1.064 7 E CA -0.708 55.517 56.400 -0.293 0.000 0.886 7 E CB 0.823 30.429 29.700 -0.156 0.000 1.036 7 E HN 0.187 8.440 8.360 -0.179 0.000 0.413 8 I N 0.447 120.831 120.570 -0.310 0.000 2.892 8 I HA 0.166 4.275 4.170 -0.100 0.000 0.306 8 I C -2.691 173.389 176.117 -0.062 0.000 1.078 8 I CA -1.477 59.740 61.300 -0.137 0.000 1.032 8 I CB 3.962 41.936 38.000 -0.043 0.000 1.229 8 I HN 0.789 8.810 8.210 -0.315 0.000 0.435 9 A N 5.818 128.626 122.820 -0.021 0.000 2.427 9 A HA 0.924 5.423 4.320 -0.010 -0.185 0.298 9 A C -1.713 175.875 177.584 0.006 0.000 1.036 9 A CA -1.022 51.008 52.037 -0.011 0.000 0.701 9 A CB 2.071 21.058 19.000 -0.020 0.000 1.250 9 A HN 0.085 8.229 8.150 -0.010 0.000 0.412 10 M N -1.041 118.564 119.600 0.009 0.000 2.880 10 M HA 0.553 5.041 4.480 0.013 0.000 0.269 10 M C -2.777 173.522 176.300 -0.003 0.000 1.248 10 M CA -0.886 54.422 55.300 0.013 0.000 0.821 10 M CB 2.500 35.119 32.600 0.031 0.000 1.650 10 M HN 0.832 9.123 8.290 0.003 0.000 0.479 11 Q N -1.298 118.499 119.800 -0.004 0.000 2.227 11 Q HA 0.399 4.858 4.340 -0.027 -0.135 0.245 11 Q C -0.218 175.747 176.000 -0.059 0.000 0.926 11 Q CA -0.731 55.058 55.803 -0.023 0.000 0.895 11 Q CB 1.280 30.012 28.738 -0.010 0.000 1.230 11 Q HN 0.218 8.494 8.270 0.009 0.000 0.450 12 V N -0.423 119.440 119.914 -0.085 0.000 2.919 12 V HA 0.424 4.423 4.120 -0.202 0.000 0.316 12 V C -0.750 175.253 176.094 -0.151 0.000 1.077 12 V CA -2.212 60.003 62.300 -0.142 0.000 0.977 12 V CB 1.935 33.686 31.823 -0.120 0.000 1.039 12 V HN -0.406 7.746 8.190 -0.063 0.000 0.441 13 S N 0.988 116.551 115.700 -0.227 0.000 2.519 13 S HA 0.248 4.690 4.470 -0.047 0.000 0.309 13 S C -0.125 174.517 174.600 0.070 0.000 1.100 13 S CA -1.199 56.930 58.200 -0.119 0.000 1.059 13 S CB 1.091 64.146 63.200 -0.242 0.000 1.008 13 S HN 0.567 8.683 8.310 -0.323 0.000 0.478 14 G N 4.802 113.679 108.800 0.128 0.000 2.255 14 G HA2 -0.246 3.774 3.960 0.101 0.000 0.196 14 G HA3 -0.246 3.853 3.960 0.232 0.000 0.196 14 G C -1.296 173.791 174.900 0.313 0.000 0.998 14 G CA -0.052 45.172 45.100 0.206 0.000 0.656 14 G HN 0.450 8.784 8.290 0.074 0.000 0.490 15 M N -1.449 118.277 119.600 0.210 0.000 2.252 15 M HA -0.004 4.567 4.480 0.151 0.000 0.321 15 M C -1.127 175.229 176.300 0.093 0.000 1.070 15 M CA 0.921 56.286 55.300 0.108 0.000 1.143 15 M CB -0.190 32.395 32.600 -0.024 0.000 1.498 15 M HN -0.360 8.010 8.290 0.132 0.000 0.445 16 T N -2.442 112.157 114.554 0.075 0.000 3.442 16 T HA 0.100 4.476 4.350 0.043 0.000 0.295 16 T C -0.534 174.182 174.700 0.027 0.000 1.007 16 T CA -0.853 61.278 62.100 0.052 0.000 0.962 16 T CB 0.063 68.971 68.868 0.066 0.000 1.187 16 T HN -0.053 8.234 8.240 0.078 0.000 0.490 17 C N 0.421 119.728 119.300 0.011 0.000 0.168 17 C HA -0.375 4.078 4.460 -0.011 0.000 0.017 17 C C -0.354 174.635 174.990 -0.001 0.000 0.171 17 C CA 1.685 60.702 59.018 -0.001 0.000 0.499 17 C CB -0.253 27.488 27.740 0.002 0.000 3.212 17 C HN 0.165 8.399 8.230 0.008 0.000 1.118 18 A N -0.724 122.096 122.820 -0.001 0.000 2.409 18 A HA -0.368 3.951 4.320 -0.001 0.000 0.290 18 A C -0.896 176.687 177.584 -0.002 0.000 1.440 18 A CA 1.315 53.352 52.037 0.001 0.000 0.775 18 A CB -1.596 17.409 19.000 0.007 0.000 1.069 18 A HN 0.255 8.404 8.150 -0.001 0.000 0.389 19 A N -4.976 117.837 122.820 -0.012 0.000 2.861 19 A HA -0.456 3.848 4.320 -0.026 0.000 0.261 19 A C 0.500 178.070 177.584 -0.024 0.000 1.351 19 A CA 0.741 52.767 52.037 -0.019 0.000 0.904 19 A CB -1.413 17.581 19.000 -0.011 0.000 1.076 19 A HN 0.083 8.225 8.150 -0.014 0.000 0.729 20 C N -0.737 118.548 119.300 -0.024 0.000 2.541 20 C HA -0.332 4.128 4.460 0.000 0.000 0.282 20 C C 1.749 176.661 174.990 -0.130 0.000 1.263 20 C CA 3.794 62.795 59.018 -0.028 0.000 1.709 20 C CB -0.993 26.762 27.740 0.026 0.000 2.097 20 C HN 0.479 8.534 8.230 -0.018 0.164 0.480 21 A N 0.005 122.725 122.820 -0.167 0.000 1.978 21 A HA -0.368 3.680 4.320 -0.454 0.000 0.220 21 A C 1.085 178.557 177.584 -0.187 0.000 1.170 21 A CA 3.241 55.125 52.037 -0.256 0.000 0.636 21 A CB -0.983 17.908 19.000 -0.182 0.000 0.810 21 A HN 0.343 8.428 8.150 -0.109 0.000 0.448 22 A N -2.407 120.346 122.820 -0.112 0.000 1.927 22 A HA -0.375 3.903 4.320 -0.070 0.000 0.220 22 A C 2.150 179.689 177.584 -0.076 0.000 1.185 22 A CA 3.110 55.101 52.037 -0.076 0.000 0.639 22 A CB -0.903 18.068 19.000 -0.049 0.000 0.820 22 A HN 0.171 8.249 8.150 -0.093 0.016 0.451 23 R N -2.994 117.457 120.500 -0.082 0.000 2.081 23 R HA -0.310 4.010 4.340 -0.033 0.000 0.235 23 R C 2.346 178.599 176.300 -0.079 0.000 1.131 23 R CA 3.076 59.142 56.100 -0.057 0.000 0.960 23 R CB -0.339 29.946 30.300 -0.025 0.000 0.856 23 R HN -0.012 8.068 8.270 -0.094 0.134 0.436 24 I N -0.156 120.308 120.570 -0.176 0.000 2.069 24 I HA -0.518 3.579 4.170 -0.121 0.000 0.237 24 I C 2.132 178.194 176.117 -0.092 0.000 1.053 24 I CA 4.129 65.316 61.300 -0.189 0.000 1.311 24 I CB -0.414 37.352 38.000 -0.389 0.000 1.030 24 I HN -0.397 7.541 8.210 -0.245 0.125 0.398 25 E N -1.367 118.778 120.200 -0.091 0.000 2.152 25 E HA -0.262 4.068 4.350 -0.032 0.000 0.192 25 E C 2.462 179.048 176.600 -0.024 0.000 0.983 25 E CA 2.792 59.165 56.400 -0.045 0.000 0.818 25 E CB -0.346 29.328 29.700 -0.042 0.000 0.758 25 E HN -0.422 7.863 8.360 -0.124 0.000 0.467 26 K N -0.852 119.531 120.400 -0.029 0.000 2.103 26 K HA -0.294 4.021 4.320 -0.009 0.000 0.207 26 K C 2.629 179.226 176.600 -0.005 0.000 1.048 26 K CA 2.590 58.869 56.287 -0.014 0.000 0.930 26 K CB -0.468 32.022 32.500 -0.016 0.000 0.716 26 K HN 0.184 8.300 8.250 -0.044 0.108 0.444 27 G N -1.770 107.026 108.800 -0.006 0.000 2.476 27 G HA2 -0.272 3.693 3.960 0.007 0.000 0.218 27 G HA3 -0.272 3.693 3.960 0.008 0.000 0.218 27 G C 2.004 176.907 174.900 0.005 0.000 1.164 27 G CA 1.899 47.001 45.100 0.004 0.000 0.768 27 G HN -0.029 8.160 8.290 -0.017 0.091 0.560 28 L N 1.504 122.729 121.223 0.004 0.000 2.141 28 L HA -0.334 4.010 4.340 0.006 0.000 0.209 28 L C 1.995 178.878 176.870 0.021 0.000 1.094 28 L CA 2.067 56.914 54.840 0.012 0.000 0.763 28 L CB -0.366 41.706 42.059 0.021 0.000 0.908 28 L HN -0.682 7.452 8.230 -0.003 0.095 0.437 29 K N -1.738 118.672 120.400 0.017 0.000 2.360 29 K HA -0.299 4.038 4.320 0.029 0.000 0.201 29 K C 0.966 177.575 176.600 0.015 0.000 1.046 29 K CA 2.507 58.805 56.287 0.019 0.000 0.940 29 K CB -0.214 32.293 32.500 0.011 0.000 0.748 29 K HN 0.199 8.265 8.250 0.010 0.189 0.465 30 R N -3.326 117.181 120.500 0.011 0.000 2.317 30 R HA -0.025 4.321 4.340 0.009 0.000 0.208 30 R C 0.115 176.419 176.300 0.007 0.000 0.914 30 R CA -0.292 55.813 56.100 0.009 0.000 1.060 30 R CB 0.450 30.754 30.300 0.007 0.000 1.015 30 R HN -0.442 7.655 8.270 0.009 0.179 0.498 31 M N 1.312 120.916 119.600 0.007 0.000 2.211 31 M HA 0.257 4.735 4.480 -0.005 0.000 0.356 31 M C -1.713 174.589 176.300 0.003 0.000 1.216 31 M CA -3.752 51.547 55.300 -0.002 0.000 1.134 31 M CB -0.559 32.032 32.600 -0.015 0.000 1.564 31 M HN 0.037 8.149 8.290 0.012 0.185 0.463 32 P HA 0.009 4.434 4.420 0.008 0.000 0.267 32 P C -0.535 176.768 177.300 0.005 0.000 1.328 32 P CA 0.655 63.756 63.100 0.003 0.000 0.990 32 P CB -1.065 30.634 31.700 -0.002 0.000 1.168 33 G N 2.853 111.666 108.800 0.022 0.000 2.672 33 G HA2 -0.252 3.733 3.960 0.042 0.000 0.197 33 G HA3 -0.252 3.726 3.960 0.030 0.000 0.197 33 G C -1.395 173.558 174.900 0.088 0.000 0.995 33 G CA -0.137 44.989 45.100 0.042 0.000 0.754 33 G HN -0.200 8.106 8.290 0.027 0.000 0.505 34 V N 0.376 120.339 119.914 0.082 0.000 2.963 34 V HA -0.113 4.250 4.120 0.203 -0.122 0.306 34 V C -0.244 175.896 176.094 0.076 0.000 1.077 34 V CA 1.761 64.130 62.300 0.116 0.000 1.124 34 V CB 1.223 33.098 31.823 0.087 0.000 0.987 34 V HN -0.474 7.746 8.190 0.049 0.000 0.487 35 T N 5.757 120.351 114.554 0.067 0.000 3.151 35 T HA 0.113 4.480 4.350 0.028 0.000 0.239 35 T C -0.961 173.751 174.700 0.021 0.000 0.979 35 T CA 0.579 62.698 62.100 0.032 0.000 1.194 35 T CB 0.996 69.873 68.868 0.015 0.000 0.982 35 T HN 0.778 8.962 8.240 0.086 0.108 0.428 36 D N -0.244 120.167 120.400 0.017 0.000 2.596 36 D HA 0.151 4.797 4.640 0.010 0.000 0.234 36 D C -2.587 173.720 176.300 0.012 0.000 1.181 36 D CA -1.354 52.651 54.000 0.008 0.000 0.856 36 D CB 3.594 44.390 40.800 -0.007 0.000 1.498 36 D HN -0.766 7.616 8.370 0.021 0.000 0.446 37 A N 1.466 124.289 122.820 0.006 0.000 2.359 37 A HA 0.406 4.853 4.320 0.009 -0.121 0.303 37 A C -1.689 175.889 177.584 -0.010 0.000 1.066 37 A CA -0.875 51.165 52.037 0.004 0.000 0.730 37 A CB 2.659 21.664 19.000 0.007 0.000 1.211 37 A HN 0.198 8.349 8.150 0.001 0.000 0.439 38 N N 3.188 121.879 118.700 -0.016 0.000 2.533 38 N HA 0.340 5.068 4.740 -0.020 0.000 0.289 38 N C -2.065 173.430 175.510 -0.025 0.000 1.103 38 N CA -0.053 52.984 53.050 -0.021 0.000 0.877 38 N CB 3.815 42.290 38.487 -0.021 0.000 1.419 38 N HN 0.652 8.918 8.380 -0.014 0.106 0.517 39 V N 4.295 124.191 119.914 -0.030 0.000 2.607 39 V HA 0.013 4.111 4.120 -0.038 0.000 0.289 39 V C -1.211 174.864 176.094 -0.031 0.000 1.053 39 V CA -0.782 61.496 62.300 -0.037 0.000 0.996 39 V CB 1.378 33.172 31.823 -0.049 0.000 0.995 39 V HN 0.353 8.526 8.190 -0.029 0.000 0.476 40 N N 8.074 126.756 118.700 -0.030 0.000 2.765 40 N HA 0.204 4.931 4.740 -0.022 0.000 0.277 40 N C 0.026 175.521 175.510 -0.024 0.000 1.750 40 N CA -1.296 51.740 53.050 -0.024 0.000 0.827 40 N CB -0.187 38.287 38.487 -0.021 0.000 1.200 40 N HN 0.567 8.831 8.380 -0.034 0.095 0.494 41 L N 0.037 121.245 121.223 -0.026 0.000 2.362 41 L HA -0.207 4.165 4.340 -0.026 -0.048 0.219 41 L C 1.402 178.262 176.870 -0.016 0.000 1.134 41 L CA 2.241 57.066 54.840 -0.024 0.000 0.807 41 L CB -0.566 41.478 42.059 -0.026 0.000 0.927 41 L HN 0.137 8.350 8.230 -0.028 0.000 0.447 42 A N -0.309 122.502 122.820 -0.014 0.000 2.084 42 A HA -0.212 4.102 4.320 -0.009 0.000 0.221 42 A C 0.744 178.322 177.584 -0.009 0.000 1.161 42 A CA 2.648 54.678 52.037 -0.010 0.000 0.653 42 A CB -0.402 18.591 19.000 -0.010 0.000 0.802 42 A HN 0.222 8.307 8.150 -0.016 0.055 0.457 43 T N -2.351 112.196 114.554 -0.011 0.000 3.231 43 T HA 0.238 4.584 4.350 -0.007 0.000 0.292 43 T C -1.486 173.208 174.700 -0.011 0.000 1.001 43 T CA -0.433 61.662 62.100 -0.010 0.000 0.920 43 T CB 0.227 69.090 68.868 -0.010 0.000 1.140 43 T HN -0.372 7.699 8.240 -0.014 0.161 0.525 44 E N 0.184 120.375 120.200 -0.014 0.000 2.403 44 E HA -0.482 3.854 4.350 -0.023 0.000 0.241 44 E C -1.358 175.228 176.600 -0.025 0.000 1.201 44 E CA 1.516 57.904 56.400 -0.019 0.000 0.721 44 E CB -1.795 27.898 29.700 -0.011 0.000 1.245 44 E HN -0.024 8.189 8.360 -0.014 0.139 0.392 45 T N -2.839 111.699 114.554 -0.026 0.000 2.903 45 T HA 0.607 5.063 4.350 -0.027 -0.123 0.299 45 T C -2.261 172.420 174.700 -0.031 0.000 1.093 45 T CA -0.595 61.489 62.100 -0.025 0.000 1.002 45 T CB 3.909 72.767 68.868 -0.016 0.000 1.127 45 T HN -0.377 7.736 8.240 -0.025 0.112 0.488 46 V N 2.044 121.940 119.914 -0.029 0.000 2.962 46 V HA 0.489 4.591 4.120 -0.031 0.000 0.313 46 V C -3.160 172.923 176.094 -0.017 0.000 1.099 46 V CA -2.899 59.384 62.300 -0.029 0.000 0.971 46 V CB 3.473 35.272 31.823 -0.041 0.000 1.028 46 V HN 1.096 9.272 8.190 -0.024 0.000 0.430 47 N N 5.573 124.262 118.700 -0.019 0.000 2.292 47 N HA 0.814 5.680 4.740 -0.015 -0.135 0.303 47 N C -2.806 172.695 175.510 -0.015 0.000 1.140 47 N CA -1.263 51.775 53.050 -0.022 0.000 0.788 47 N CB 4.070 42.536 38.487 -0.035 0.000 1.361 47 N HN 0.765 9.132 8.380 -0.022 0.000 0.489 48 V N 0.790 120.692 119.914 -0.019 0.000 2.891 48 V HA 0.572 4.821 4.120 0.001 -0.129 0.304 48 V C -2.730 173.300 176.094 -0.106 0.000 1.171 48 V CA -2.011 60.294 62.300 0.008 0.000 0.943 48 V CB 3.337 35.225 31.823 0.108 0.000 1.037 48 V HN 0.711 8.873 8.190 -0.046 0.000 0.427 49 I N 7.307 127.824 120.570 -0.090 0.000 2.377 49 I HA 0.585 4.689 4.170 -0.393 -0.170 0.293 49 I C -1.090 174.991 176.117 -0.059 0.000 0.987 49 I CA -1.407 59.778 61.300 -0.192 0.000 1.185 49 I CB 0.784 38.723 38.000 -0.103 0.000 1.341 49 I HN 0.914 9.009 8.210 -0.011 0.109 0.455 50 Y N 2.246 122.544 120.300 -0.003 0.000 2.670 50 Y HA 0.683 5.359 4.550 -0.002 -0.127 0.334 50 Y C -2.924 172.975 175.900 -0.001 0.000 1.185 50 Y CA -2.928 55.170 58.100 -0.002 0.000 1.053 50 Y CB 2.191 40.651 38.460 -0.001 0.000 1.298 50 Y HN 1.119 9.063 8.280 -0.560 0.000 0.459 51 D N 0.534 121.105 120.400 0.285 0.000 2.373 51 D HA 0.596 5.319 4.640 0.139 0.000 0.227 51 D C -1.483 174.922 176.300 0.174 0.000 1.091 51 D CA -3.925 50.178 54.000 0.173 0.000 0.840 51 D CB 2.017 42.871 40.800 0.091 0.000 1.060 51 D HN 0.267 8.672 8.370 0.244 0.111 0.502 52 P HA 0.232 4.885 4.420 0.084 -0.183 0.271 52 P C -1.479 175.854 177.300 0.055 0.000 1.535 52 P CA 0.235 63.407 63.100 0.120 0.000 0.820 52 P CB -0.876 30.912 31.700 0.148 0.000 1.606 53 A N -0.189 122.658 122.820 0.045 0.000 1.909 53 A HA -0.042 4.291 4.320 0.021 0.000 0.209 53 A C 1.459 179.049 177.584 0.010 0.000 1.247 53 A CA 1.534 53.585 52.037 0.024 0.000 0.660 53 A CB 1.063 20.078 19.000 0.025 0.000 0.910 53 A HN 0.126 8.169 8.150 0.058 0.142 0.465 54 E N -2.970 117.235 120.200 0.009 0.000 2.075 54 E HA 0.021 4.365 4.350 -0.010 0.000 0.190 54 E C 0.393 176.969 176.600 -0.040 0.000 0.969 54 E CA 1.180 57.575 56.400 -0.009 0.000 0.815 54 E CB 1.516 31.216 29.700 -0.001 0.000 0.776 54 E HN -0.241 8.133 8.360 0.023 0.000 0.457 55 T N 0.642 115.161 114.554 -0.058 0.000 2.952 55 T HA 0.252 4.497 4.350 -0.175 0.000 0.305 55 T C -1.702 172.757 174.700 -0.402 0.000 1.064 55 T CA -0.157 61.839 62.100 -0.174 0.000 1.008 55 T CB 2.507 71.299 68.868 -0.126 0.000 1.078 55 T HN 0.116 8.350 8.240 -0.010 0.000 0.459 56 G N 2.749 111.191 108.800 -0.597 0.000 2.494 56 G HA2 0.183 2.560 3.960 -2.639 0.000 0.308 56 G HA3 0.183 3.734 3.960 -0.683 0.000 0.308 56 G C -0.459 174.105 174.900 -0.559 0.000 1.263 56 G CA 0.549 44.992 45.100 -1.096 0.000 0.840 56 G HN -0.291 7.756 8.290 -0.404 0.000 0.479 57 T N 1.776 116.142 114.554 -0.314 0.000 2.684 57 T HA -0.563 3.743 4.350 -0.074 0.000 0.267 57 T C 1.872 176.522 174.700 -0.083 0.000 1.032 57 T CA 4.457 66.499 62.100 -0.097 0.000 1.155 57 T CB -0.116 68.764 68.868 0.021 0.000 0.857 57 T HN -0.156 7.934 8.240 -0.250 0.000 0.457 58 A N -0.443 122.325 122.820 -0.086 0.000 1.869 58 A HA -0.360 3.939 4.320 -0.034 0.000 0.218 58 A C 1.782 179.327 177.584 -0.065 0.000 1.203 58 A CA 2.952 54.953 52.037 -0.060 0.000 0.638 58 A CB -1.047 17.919 19.000 -0.058 0.000 0.831 58 A HN -0.000 8.079 8.150 -0.098 0.012 0.450 59 A N -2.886 119.874 122.820 -0.100 0.000 1.929 59 A HA -0.267 4.020 4.320 -0.055 0.000 0.216 59 A C 1.885 179.427 177.584 -0.070 0.000 1.176 59 A CA 2.456 54.444 52.037 -0.082 0.000 0.628 59 A CB -0.213 18.726 19.000 -0.101 0.000 0.816 59 A HN -0.121 7.834 8.150 -0.152 0.104 0.444 60 I N -0.580 119.930 120.570 -0.100 0.000 2.113 60 I HA -0.665 3.472 4.170 -0.054 0.000 0.238 60 I C 1.812 177.920 176.117 -0.015 0.000 1.070 60 I CA 4.401 65.662 61.300 -0.065 0.000 1.332 60 I CB 0.050 37.995 38.000 -0.092 0.000 1.044 60 I HN 0.051 8.076 8.210 -0.153 0.094 0.402 61 Q N -1.511 118.288 119.800 -0.002 0.000 2.062 61 Q HA -0.485 3.886 4.340 0.052 0.000 0.209 61 Q C 2.194 178.213 176.000 0.031 0.000 0.996 61 Q CA 3.840 59.662 55.803 0.032 0.000 0.859 61 Q CB -0.611 28.149 28.738 0.038 0.000 0.920 61 Q HN 0.280 8.433 8.270 -0.018 0.106 0.415 62 E N -1.043 119.164 120.200 0.011 0.000 2.065 62 E HA -0.401 3.958 4.350 0.015 0.000 0.201 62 E C 2.748 179.358 176.600 0.017 0.000 1.016 62 E CA 2.981 59.386 56.400 0.010 0.000 0.818 62 E CB -0.250 29.447 29.700 -0.005 0.000 0.749 62 E HN -0.628 7.730 8.360 -0.003 0.000 0.453 63 K N -1.313 119.094 120.400 0.012 0.000 2.062 63 K HA -0.209 4.123 4.320 0.021 0.000 0.205 63 K C 2.583 179.209 176.600 0.043 0.000 1.051 63 K CA 2.344 58.643 56.287 0.020 0.000 0.941 63 K CB -0.417 32.087 32.500 0.008 0.000 0.719 63 K HN -0.455 7.714 8.250 -0.000 0.080 0.440 64 I N 0.471 121.071 120.570 0.049 0.000 2.151 64 I HA -0.523 3.695 4.170 0.080 0.000 0.243 64 I C 1.893 178.081 176.117 0.119 0.000 1.080 64 I CA 3.085 64.433 61.300 0.081 0.000 1.339 64 I CB -1.422 36.620 38.000 0.069 0.000 1.039 64 I HN 0.508 8.564 8.210 0.034 0.174 0.409 65 E N -0.825 119.431 120.200 0.092 0.000 2.086 65 E HA -0.357 4.203 4.350 0.098 -0.151 0.200 65 E C 2.428 179.066 176.600 0.063 0.000 1.012 65 E CA 3.301 59.749 56.400 0.080 0.000 0.812 65 E CB -0.522 29.212 29.700 0.056 0.000 0.743 65 E HN 0.251 8.655 8.360 0.074 0.000 0.453 66 K N -1.694 118.739 120.400 0.055 0.000 2.155 66 K HA -0.189 4.149 4.320 0.030 0.000 0.203 66 K C 2.329 178.969 176.600 0.066 0.000 1.052 66 K CA 2.091 58.405 56.287 0.044 0.000 0.948 66 K CB -0.119 32.401 32.500 0.032 0.000 0.728 66 K HN -0.611 7.537 8.250 0.054 0.135 0.448 67 L N -3.618 117.670 121.223 0.109 0.000 2.263 67 L HA -0.200 4.224 4.340 0.140 0.000 0.216 67 L C 0.714 177.731 176.870 0.245 0.000 1.111 67 L CA 1.750 56.701 54.840 0.185 0.000 0.773 67 L CB -0.287 41.892 42.059 0.200 0.000 0.906 67 L HN 0.055 8.264 8.230 0.102 0.081 0.439 68 G N -3.299 105.574 108.800 0.121 0.000 2.145 68 G HA2 -0.348 3.640 3.960 -0.088 0.000 0.176 68 G HA3 -0.348 3.477 3.960 -0.226 0.000 0.176 68 G C -1.401 173.252 174.900 -0.412 0.000 1.013 68 G CA -0.240 44.779 45.100 -0.135 0.000 0.689 68 G HN -0.478 7.722 8.290 0.124 0.164 0.506 69 Y N -3.615 116.695 120.300 0.016 0.000 2.615 69 Y HA 0.319 4.876 4.550 0.012 0.000 0.341 69 Y C -2.224 173.698 175.900 0.037 0.000 1.089 69 Y CA -1.549 56.554 58.100 0.006 0.000 1.049 69 Y CB 3.654 42.098 38.460 -0.028 0.000 1.296 69 Y HN -0.560 7.857 8.280 0.230 0.000 0.470 70 H N -0.066 119.099 119.070 0.159 0.000 2.466 70 H HA 0.403 5.008 4.556 0.082 0.000 0.338 70 H C -2.139 173.245 175.328 0.094 0.000 1.091 70 H CA -1.812 54.292 56.048 0.094 0.000 1.207 70 H CB 2.222 32.016 29.762 0.053 0.000 1.466 70 H HN 0.004 8.347 8.280 0.105 0.000 0.493 71 V N 5.713 125.596 119.914 -0.052 0.000 2.612 71 V HA 0.153 4.215 4.120 -0.245 -0.089 0.301 71 V C -1.148 175.008 176.094 0.104 0.000 1.046 71 V CA -2.285 59.961 62.300 -0.090 0.000 0.946 71 V CB 2.179 34.002 31.823 0.001 0.000 1.003 71 V HN 0.318 8.604 8.190 0.160 0.000 0.459 72 V N 5.153 125.109 119.914 0.070 0.000 3.109 72 V HA 0.297 4.556 4.120 0.231 0.000 0.317 72 V C -1.177 174.972 176.094 0.092 0.000 1.074 72 V CA -2.234 60.164 62.300 0.164 0.000 1.033 72 V CB 1.224 33.140 31.823 0.155 0.000 1.111 72 V HN 0.434 8.607 8.190 -0.027 0.000 0.458 73 I N 1.476 122.096 120.570 0.083 0.000 2.390 73 I HA 0.167 4.373 4.170 0.059 0.000 0.283 73 I C -0.750 175.397 176.117 0.051 0.000 1.016 73 I CA -2.148 59.189 61.300 0.062 0.000 1.151 73 I CB 0.110 38.146 38.000 0.060 0.000 1.293 73 I HN -0.004 8.260 8.210 0.090 0.000 0.458 74 E N 7.938 128.162 120.200 0.041 0.000 2.481 74 E HA -0.409 3.962 4.350 0.034 0.000 0.240 74 E C 0.312 176.929 176.600 0.028 0.000 1.193 74 E CA 0.930 57.349 56.400 0.032 0.000 0.955 74 E CB -0.375 29.338 29.700 0.023 0.000 1.006 74 E HN 0.475 8.860 8.360 0.041 0.000 0.483 75 G N 4.554 113.371 108.800 0.027 0.000 2.752 75 G HA2 -0.415 3.558 3.960 0.021 0.000 0.234 75 G HA3 -0.415 3.557 3.960 0.019 0.000 0.234 75 G C -1.008 173.907 174.900 0.024 0.000 1.367 75 G CA -0.631 44.482 45.100 0.023 0.000 0.879 75 G HN 0.139 8.448 8.290 0.031 0.000 0.563 76 R N 0.000 120.512 120.500 0.020 0.000 2.786 76 R HA 0.000 4.350 4.340 0.017 0.000 0.208 76 R CA 0.000 56.112 56.100 0.020 0.000 0.921 76 R CB 0.000 30.315 30.300 0.025 0.000 0.687 76 R HN 0.000 8.280 8.270 0.017 0.000 0.535