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 1opz_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 4.483 4.480 0.005 0.000 0.000 1 M C 0.000 176.303 176.300 0.006 0.000 0.000 1 M CA 0.000 55.303 55.300 0.005 0.000 0.000 1 M CB 0.000 32.603 32.600 0.004 0.000 0.000 2 L N 1.020 122.247 121.223 0.007 0.000 2.359 2 L HA 0.427 4.771 4.340 0.007 0.000 0.256 2 L C -1.577 175.300 176.870 0.011 0.000 1.026 2 L CA -0.245 54.600 54.840 0.008 0.000 0.828 2 L CB 2.386 44.449 42.059 0.007 0.000 1.406 2 L HN -0.511 7.724 8.230 0.008 0.000 0.413 3 S N -0.919 114.789 115.700 0.012 0.000 2.721 3 S HA 0.203 4.685 4.470 0.021 0.000 0.264 3 S C -1.842 172.767 174.600 0.016 0.000 1.161 3 S CA -0.606 57.605 58.200 0.018 0.000 1.113 3 S CB 0.885 64.097 63.200 0.020 0.000 1.079 3 S HN -0.027 8.290 8.310 0.010 0.000 0.479 4 E N 4.658 124.867 120.200 0.015 0.000 2.176 4 E HA 0.230 4.583 4.350 0.005 0.000 0.267 4 E C -0.712 175.893 176.600 0.007 0.000 0.893 4 E CA -0.954 55.450 56.400 0.007 0.000 0.761 4 E CB 0.864 30.565 29.700 0.001 0.000 1.133 4 E HN -0.039 8.332 8.360 0.019 0.000 0.409 5 Q N 3.520 123.320 119.800 0.000 0.000 2.317 5 Q HA 0.031 4.444 4.340 0.019 -0.062 0.229 5 Q C -0.625 175.339 176.000 -0.060 0.000 0.984 5 Q CA -0.314 55.483 55.803 -0.009 0.000 0.911 5 Q CB 1.538 30.275 28.738 -0.001 0.000 1.217 5 Q HN 0.210 8.479 8.270 -0.001 0.000 0.501 6 K N 0.362 120.679 120.400 -0.139 0.000 2.508 6 K HA 0.389 4.625 4.320 -0.141 0.000 0.260 6 K C -1.753 174.622 176.600 -0.375 0.000 0.949 6 K CA -1.174 54.989 56.287 -0.206 0.000 0.834 6 K CB 4.589 36.987 32.500 -0.170 0.000 1.365 6 K HN 0.722 8.875 8.250 -0.162 0.000 0.437 7 E N 1.275 121.310 120.200 -0.274 0.000 2.289 7 E HA 0.225 4.547 4.350 -0.310 -0.158 0.278 7 E C -0.912 175.514 176.600 -0.290 0.000 1.032 7 E CA -0.052 56.187 56.400 -0.268 0.000 0.854 7 E CB 0.597 30.210 29.700 -0.144 0.000 1.046 7 E HN 0.291 8.538 8.360 -0.189 0.000 0.409 8 I N 2.859 123.243 120.570 -0.309 0.000 2.562 8 I HA 0.195 4.302 4.170 -0.106 0.000 0.301 8 I C -2.545 173.534 176.117 -0.064 0.000 1.003 8 I CA -1.685 59.533 61.300 -0.137 0.000 1.127 8 I CB 3.475 41.456 38.000 -0.033 0.000 1.304 8 I HN 0.849 8.862 8.210 -0.328 0.000 0.446 9 A N 7.654 130.455 122.820 -0.032 0.000 2.375 9 A HA 0.858 5.357 4.320 -0.019 -0.191 0.295 9 A C -1.833 175.745 177.584 -0.009 0.000 1.066 9 A CA -1.182 50.842 52.037 -0.022 0.000 0.722 9 A CB 1.925 20.907 19.000 -0.029 0.000 1.206 9 A HN 0.259 8.393 8.150 -0.025 0.000 0.435 10 M N -0.328 119.267 119.600 -0.008 0.000 2.773 10 M HA 0.542 5.016 4.480 -0.009 0.000 0.270 10 M C -2.557 173.730 176.300 -0.022 0.000 1.238 10 M CA -0.637 54.658 55.300 -0.008 0.000 0.832 10 M CB 3.092 35.696 32.600 0.007 0.000 1.672 10 M HN 0.576 8.860 8.290 -0.010 0.000 0.480 11 Q N -1.549 118.232 119.800 -0.032 0.000 2.226 11 Q HA 0.589 5.027 4.340 -0.041 -0.123 0.256 11 Q C -0.377 175.579 176.000 -0.073 0.000 0.962 11 Q CA -0.826 54.950 55.803 -0.046 0.000 0.887 11 Q CB 1.954 30.666 28.738 -0.042 0.000 1.282 11 Q HN -0.138 8.113 8.270 -0.031 0.000 0.449 12 V N 0.510 120.376 119.914 -0.080 0.000 2.919 12 V HA 0.329 4.368 4.120 -0.135 0.000 0.316 12 V C -0.670 175.364 176.094 -0.099 0.000 1.077 12 V CA -1.700 60.538 62.300 -0.103 0.000 0.977 12 V CB 2.080 33.844 31.823 -0.098 0.000 1.039 12 V HN -0.386 7.766 8.190 -0.064 0.000 0.441 13 S N 1.123 116.751 115.700 -0.120 0.000 2.503 13 S HA 0.244 4.709 4.470 -0.008 0.000 0.301 13 S C 0.329 175.030 174.600 0.168 0.000 1.087 13 S CA -1.722 56.459 58.200 -0.032 0.000 1.042 13 S CB 1.235 64.313 63.200 -0.203 0.000 1.043 13 S HN 0.104 8.321 8.310 -0.154 0.000 0.489 14 G N 4.026 112.938 108.800 0.187 0.000 2.234 14 G HA2 -0.262 3.797 3.960 0.165 0.000 0.235 14 G HA3 -0.262 3.899 3.960 0.335 0.000 0.235 14 G C -1.049 174.058 174.900 0.346 0.000 0.997 14 G CA 0.413 45.674 45.100 0.268 0.000 0.623 14 G HN 0.391 8.752 8.290 0.120 0.000 0.514 15 M N -0.928 118.813 119.600 0.235 0.000 2.290 15 M HA -0.093 4.481 4.480 0.158 0.000 0.356 15 M C -0.580 175.785 176.300 0.109 0.000 1.448 15 M CA 0.197 55.565 55.300 0.114 0.000 0.993 15 M CB -1.145 31.434 32.600 -0.035 0.000 1.934 15 M HN -0.504 7.804 8.290 0.158 0.077 0.461 16 T N 0.334 114.957 114.554 0.116 0.000 3.256 16 T HA 0.119 4.504 4.350 0.059 0.000 0.249 16 T C 0.107 174.834 174.700 0.046 0.000 0.975 16 T CA -1.240 60.904 62.100 0.074 0.000 1.011 16 T CB -0.453 68.463 68.868 0.080 0.000 1.127 16 T HN 0.083 8.419 8.240 0.160 0.000 0.543 17 C N -0.206 119.110 119.300 0.027 0.000 0.168 17 C HA -0.459 4.000 4.460 -0.002 0.000 0.017 17 C C -0.321 174.675 174.990 0.011 0.000 0.171 17 C CA 1.219 60.244 59.018 0.010 0.000 0.499 17 C CB 0.107 27.854 27.740 0.010 0.000 3.212 17 C HN -0.234 7.936 8.230 0.024 0.075 1.118 18 A N -1.061 121.765 122.820 0.010 0.000 2.311 18 A HA -0.402 3.922 4.320 0.008 0.000 0.284 18 A C -0.099 177.490 177.584 0.009 0.000 1.409 18 A CA 1.200 53.244 52.037 0.012 0.000 0.764 18 A CB -1.590 17.422 19.000 0.019 0.000 1.095 18 A HN 0.250 8.405 8.150 0.009 0.000 0.369 19 A N -4.822 117.996 122.820 -0.003 0.000 2.816 19 A HA -0.498 3.809 4.320 -0.021 0.000 0.270 19 A C 0.313 177.884 177.584 -0.021 0.000 1.413 19 A CA 0.900 52.930 52.037 -0.012 0.000 0.866 19 A CB -1.777 17.221 19.000 -0.004 0.000 1.032 19 A HN 0.428 8.574 8.150 -0.006 0.000 0.642 20 C N -0.169 119.117 119.300 -0.023 0.000 2.541 20 C HA -0.384 4.082 4.460 0.011 0.000 0.282 20 C C 1.373 176.250 174.990 -0.188 0.000 1.263 20 C CA 4.772 63.766 59.018 -0.041 0.000 1.709 20 C CB -0.266 27.493 27.740 0.031 0.000 2.097 20 C HN 0.498 8.554 8.230 -0.012 0.166 0.480 21 A N -0.717 121.982 122.820 -0.201 0.000 1.978 21 A HA -0.406 3.682 4.320 -0.387 0.000 0.220 21 A C 1.167 178.658 177.584 -0.155 0.000 1.170 21 A CA 3.430 55.325 52.037 -0.237 0.000 0.636 21 A CB -0.972 17.931 19.000 -0.160 0.000 0.810 21 A HN 0.528 8.599 8.150 -0.132 0.000 0.448 22 A N -2.044 120.718 122.820 -0.096 0.000 1.883 22 A HA -0.336 3.950 4.320 -0.056 0.000 0.217 22 A C 2.124 179.673 177.584 -0.059 0.000 1.186 22 A CA 3.158 55.158 52.037 -0.062 0.000 0.624 22 A CB -0.916 18.061 19.000 -0.038 0.000 0.822 22 A HN 0.016 8.100 8.150 -0.084 0.015 0.444 23 R N -1.648 118.817 120.500 -0.059 0.000 2.080 23 R HA -0.368 3.961 4.340 -0.017 0.000 0.236 23 R C 2.522 178.788 176.300 -0.056 0.000 1.137 23 R CA 2.931 59.009 56.100 -0.037 0.000 0.943 23 R CB -0.355 29.943 30.300 -0.004 0.000 0.846 23 R HN -0.156 7.896 8.270 -0.062 0.181 0.431 24 I N -0.477 120.009 120.570 -0.141 0.000 2.068 24 I HA -0.564 3.556 4.170 -0.083 0.000 0.238 24 I C 2.198 178.271 176.117 -0.074 0.000 1.046 24 I CA 4.456 65.665 61.300 -0.152 0.000 1.306 24 I CB -0.324 37.475 38.000 -0.335 0.000 1.023 24 I HN 0.225 8.307 8.210 -0.212 0.000 0.399 25 E N -1.431 118.723 120.200 -0.076 0.000 2.152 25 E HA -0.269 4.065 4.350 -0.027 0.000 0.192 25 E C 2.517 179.107 176.600 -0.016 0.000 0.983 25 E CA 2.779 59.157 56.400 -0.037 0.000 0.818 25 E CB -0.300 29.380 29.700 -0.035 0.000 0.758 25 E HN -0.000 8.296 8.360 -0.107 0.000 0.467 26 K N -0.943 119.445 120.400 -0.020 0.000 2.103 26 K HA -0.290 4.028 4.320 -0.003 0.000 0.207 26 K C 2.617 179.217 176.600 -0.001 0.000 1.048 26 K CA 2.545 58.828 56.287 -0.007 0.000 0.930 26 K CB -0.476 32.019 32.500 -0.008 0.000 0.716 26 K HN 0.211 8.335 8.250 -0.033 0.107 0.444 27 G N -1.539 107.261 108.800 -0.001 0.000 2.491 27 G HA2 -0.284 3.683 3.960 0.010 0.000 0.218 27 G HA3 -0.284 3.733 3.960 0.011 -0.050 0.218 27 G C 1.955 176.858 174.900 0.005 0.000 1.180 27 G CA 1.954 47.058 45.100 0.007 0.000 0.774 27 G HN 0.019 8.203 8.290 -0.009 0.101 0.562 28 L N 1.444 122.669 121.223 0.003 0.000 2.131 28 L HA -0.335 4.004 4.340 -0.002 0.000 0.210 28 L C 1.978 178.856 176.870 0.014 0.000 1.092 28 L CA 2.044 56.888 54.840 0.006 0.000 0.759 28 L CB -0.373 41.693 42.059 0.012 0.000 0.903 28 L HN -0.657 7.474 8.230 -0.001 0.098 0.435 29 K N -1.635 118.775 120.400 0.016 0.000 2.360 29 K HA -0.325 4.012 4.320 0.029 0.000 0.201 29 K C 1.245 177.854 176.600 0.014 0.000 1.046 29 K CA 2.525 58.823 56.287 0.019 0.000 0.940 29 K CB -0.250 32.258 32.500 0.014 0.000 0.748 29 K HN 0.206 8.273 8.250 0.011 0.190 0.465 30 R N -3.290 117.215 120.500 0.009 0.000 2.236 30 R HA -0.091 4.254 4.340 0.007 0.000 0.208 30 R C 0.539 176.841 176.300 0.003 0.000 1.036 30 R CA 0.320 56.424 56.100 0.007 0.000 1.001 30 R CB 0.281 30.585 30.300 0.006 0.000 0.896 30 R HN -0.440 7.661 8.270 0.008 0.173 0.464 31 M N 1.457 121.057 119.600 0.000 0.000 2.200 31 M HA 0.207 4.680 4.480 -0.011 0.000 0.355 31 M C -1.671 174.626 176.300 -0.006 0.000 1.283 31 M CA -3.804 51.490 55.300 -0.010 0.000 1.124 31 M CB -0.728 31.854 32.600 -0.029 0.000 1.625 31 M HN -0.053 8.063 8.290 0.003 0.176 0.463 32 P HA -0.054 4.369 4.420 0.005 0.000 0.263 32 P C -0.431 176.868 177.300 -0.001 0.000 1.247 32 P CA 0.750 63.849 63.100 -0.002 0.000 0.876 32 P CB -0.938 30.760 31.700 -0.004 0.000 0.928 33 G N 2.918 111.728 108.800 0.017 0.000 2.318 33 G HA2 -0.283 3.701 3.960 0.040 0.000 0.172 33 G HA3 -0.283 3.695 3.960 0.029 0.000 0.172 33 G C -1.029 173.920 174.900 0.082 0.000 1.002 33 G CA -0.320 44.803 45.100 0.038 0.000 0.697 33 G HN -0.200 8.103 8.290 0.022 0.000 0.483 34 V N 1.233 121.190 119.914 0.073 0.000 3.096 34 V HA -0.044 4.311 4.120 0.202 -0.114 0.306 34 V C -0.021 176.120 176.094 0.077 0.000 1.088 34 V CA 1.432 63.799 62.300 0.111 0.000 1.129 34 V CB 0.566 32.436 31.823 0.078 0.000 1.014 34 V HN -0.247 7.965 8.190 0.037 0.000 0.486 35 T N 5.293 119.890 114.554 0.072 0.000 3.182 35 T HA 0.153 4.523 4.350 0.032 0.000 0.244 35 T C -0.732 173.985 174.700 0.028 0.000 0.981 35 T CA 0.735 62.858 62.100 0.038 0.000 1.182 35 T CB 1.694 70.577 68.868 0.025 0.000 1.043 35 T HN 0.816 9.017 8.240 0.095 0.096 0.424 36 D N 0.384 120.799 120.400 0.026 0.000 2.602 36 D HA 0.228 4.878 4.640 0.017 0.000 0.236 36 D C -2.635 173.676 176.300 0.017 0.000 1.209 36 D CA -0.676 53.333 54.000 0.015 0.000 0.831 36 D CB 4.472 45.273 40.800 0.002 0.000 1.478 36 D HN -0.698 7.691 8.370 0.032 0.000 0.438 37 A N 1.244 124.071 122.820 0.010 0.000 2.359 37 A HA 0.507 4.966 4.320 0.013 -0.132 0.303 37 A C -1.847 175.733 177.584 -0.006 0.000 1.066 37 A CA -0.970 51.072 52.037 0.008 0.000 0.730 37 A CB 3.067 22.073 19.000 0.010 0.000 1.211 37 A HN 0.321 8.475 8.150 0.005 0.000 0.439 38 N N 3.240 121.933 118.700 -0.012 0.000 2.519 38 N HA 0.406 5.136 4.740 -0.016 0.000 0.286 38 N C -1.878 173.619 175.510 -0.022 0.000 1.079 38 N CA -0.066 52.974 53.050 -0.017 0.000 0.878 38 N CB 4.205 42.681 38.487 -0.018 0.000 1.375 38 N HN 0.622 8.996 8.380 -0.010 0.000 0.514 39 V N 4.066 123.965 119.914 -0.025 0.000 2.649 39 V HA -0.089 4.010 4.120 -0.035 0.000 0.292 39 V C -0.842 175.235 176.094 -0.027 0.000 1.055 39 V CA 0.034 62.315 62.300 -0.032 0.000 1.023 39 V CB 1.248 33.047 31.823 -0.040 0.000 0.992 39 V HN 0.370 8.546 8.190 -0.023 0.000 0.480 40 N N 8.349 127.033 118.700 -0.028 0.000 2.765 40 N HA 0.213 4.941 4.740 -0.021 0.000 0.277 40 N C -0.178 175.318 175.510 -0.023 0.000 1.750 40 N CA -1.028 52.008 53.050 -0.023 0.000 0.827 40 N CB -0.235 38.239 38.487 -0.022 0.000 1.200 40 N HN 0.539 8.808 8.380 -0.032 0.092 0.494 41 L N 0.285 121.494 121.223 -0.024 0.000 2.362 41 L HA -0.167 4.210 4.340 -0.024 -0.051 0.219 41 L C 1.356 178.217 176.870 -0.014 0.000 1.134 41 L CA 2.226 57.054 54.840 -0.021 0.000 0.807 41 L CB -0.428 41.618 42.059 -0.021 0.000 0.927 41 L HN 0.071 8.287 8.230 -0.024 0.000 0.447 42 A N -0.655 122.158 122.820 -0.013 0.000 2.131 42 A HA -0.174 4.142 4.320 -0.008 0.000 0.220 42 A C 0.501 178.078 177.584 -0.010 0.000 1.158 42 A CA 2.534 54.565 52.037 -0.010 0.000 0.665 42 A CB -0.485 18.509 19.000 -0.010 0.000 0.795 42 A HN 0.209 8.387 8.150 -0.015 -0.037 0.460 43 T N -2.188 112.359 114.554 -0.013 0.000 3.288 43 T HA 0.222 4.566 4.350 -0.010 0.000 0.293 43 T C -1.486 173.205 174.700 -0.016 0.000 1.008 43 T CA -0.458 61.634 62.100 -0.013 0.000 0.929 43 T CB 0.205 69.065 68.868 -0.014 0.000 1.152 43 T HN -0.415 7.641 8.240 -0.015 0.175 0.517 44 E N -0.015 120.175 120.200 -0.017 0.000 2.403 44 E HA -0.493 3.843 4.350 -0.022 0.000 0.241 44 E C -1.299 175.284 176.600 -0.029 0.000 1.201 44 E CA 1.557 57.944 56.400 -0.021 0.000 0.721 44 E CB -1.770 27.922 29.700 -0.015 0.000 1.245 44 E HN 0.001 8.214 8.360 -0.015 0.138 0.392 45 T N -2.726 111.810 114.554 -0.030 0.000 2.896 45 T HA 0.642 5.091 4.350 -0.035 -0.119 0.297 45 T C -2.295 172.384 174.700 -0.034 0.000 1.108 45 T CA -0.620 61.462 62.100 -0.031 0.000 1.004 45 T CB 4.018 72.871 68.868 -0.024 0.000 1.159 45 T HN -0.207 7.894 8.240 -0.028 0.122 0.499 46 V N 1.671 121.565 119.914 -0.033 0.000 2.925 46 V HA 0.436 4.638 4.120 -0.031 -0.101 0.311 46 V C -3.309 172.774 176.094 -0.019 0.000 1.104 46 V CA -2.786 59.496 62.300 -0.030 0.000 0.954 46 V CB 3.781 35.580 31.823 -0.040 0.000 1.022 46 V HN 1.051 9.223 8.190 -0.030 0.000 0.427 47 N N 6.699 125.388 118.700 -0.019 0.000 2.321 47 N HA 0.837 5.749 4.740 -0.022 -0.186 0.299 47 N C -2.601 172.902 175.510 -0.012 0.000 1.048 47 N CA -0.907 52.130 53.050 -0.022 0.000 0.836 47 N CB 3.538 42.006 38.487 -0.032 0.000 1.269 47 N HN 0.685 8.946 8.380 -0.021 0.107 0.486 48 V N 4.669 124.578 119.914 -0.009 0.000 2.808 48 V HA 0.688 4.958 4.120 0.013 -0.142 0.308 48 V C -2.815 173.234 176.094 -0.075 0.000 1.099 48 V CA -2.458 59.857 62.300 0.024 0.000 0.920 48 V CB 3.890 35.785 31.823 0.121 0.000 1.014 48 V HN 0.904 9.075 8.190 -0.032 0.000 0.425 49 I N 8.378 128.912 120.570 -0.061 0.000 2.336 49 I HA 0.545 4.715 4.170 -0.330 -0.198 0.292 49 I C -1.189 174.921 176.117 -0.012 0.000 0.991 49 I CA -1.171 60.038 61.300 -0.150 0.000 1.227 49 I CB 0.701 38.652 38.000 -0.082 0.000 1.366 49 I HN 0.947 9.051 8.210 0.003 0.108 0.466 50 Y N 2.393 122.689 120.300 -0.006 0.000 2.670 50 Y HA 0.717 5.387 4.550 -0.004 -0.122 0.334 50 Y C -2.866 173.032 175.900 -0.003 0.000 1.185 50 Y CA -2.995 55.103 58.100 -0.004 0.000 1.053 50 Y CB 2.492 40.950 38.460 -0.004 0.000 1.298 50 Y HN 1.033 8.997 8.280 -0.527 0.000 0.459 51 D N 0.101 120.674 120.400 0.288 0.000 2.329 51 D HA 0.506 5.228 4.640 0.136 0.000 0.232 51 D C -1.255 175.164 176.300 0.198 0.000 1.088 51 D CA -3.336 50.772 54.000 0.180 0.000 0.835 51 D CB 2.805 43.661 40.800 0.094 0.000 1.078 51 D HN 0.267 8.670 8.370 0.246 0.115 0.495 52 P HA 0.155 4.869 4.420 0.144 -0.207 0.244 52 P C -0.764 176.574 177.300 0.063 0.000 1.211 52 P CA 0.690 63.875 63.100 0.142 0.000 0.760 52 P CB -0.063 31.721 31.700 0.140 0.000 0.961 53 A N -0.591 122.260 122.820 0.051 0.000 1.878 53 A HA -0.040 4.294 4.320 0.023 0.000 0.213 53 A C 1.203 178.794 177.584 0.012 0.000 1.192 53 A CA 1.727 53.780 52.037 0.027 0.000 0.619 53 A CB 0.460 19.475 19.000 0.025 0.000 0.837 53 A HN 0.343 8.750 8.150 0.066 -0.217 0.446 54 E N -3.086 117.120 120.200 0.010 0.000 2.132 54 E HA 0.077 4.421 4.350 -0.010 0.000 0.193 54 E C 0.581 177.157 176.600 -0.041 0.000 0.951 54 E CA 0.857 57.252 56.400 -0.008 0.000 0.843 54 E CB 1.829 31.530 29.700 0.001 0.000 0.807 54 E HN -0.286 8.090 8.360 0.027 0.000 0.467 55 T N 2.829 117.349 114.554 -0.057 0.000 2.797 55 T HA 0.150 4.387 4.350 -0.188 0.000 0.279 55 T C -1.731 172.758 174.700 -0.351 0.000 0.991 55 T CA 0.276 62.266 62.100 -0.184 0.000 0.979 55 T CB 1.465 70.242 68.868 -0.152 0.000 0.943 55 T HN 0.041 8.278 8.240 -0.005 0.000 0.444 56 G N 3.105 111.626 108.800 -0.465 0.000 2.663 56 G HA2 0.341 3.353 3.960 -1.580 0.000 0.299 56 G HA3 0.341 4.134 3.960 -0.279 0.000 0.299 56 G C -0.514 174.104 174.900 -0.471 0.000 1.372 56 G CA -0.235 44.472 45.100 -0.656 0.000 0.781 56 G HN -0.233 7.847 8.290 -0.351 0.000 0.491 57 T N 1.440 115.836 114.554 -0.263 0.000 2.684 57 T HA -0.592 3.708 4.350 -0.083 0.000 0.267 57 T C 1.924 176.577 174.700 -0.078 0.000 1.032 57 T CA 4.889 66.937 62.100 -0.087 0.000 1.155 57 T CB 0.017 68.906 68.868 0.036 0.000 0.857 57 T HN -0.078 8.072 8.240 -0.150 0.000 0.457 58 A N -0.527 122.249 122.820 -0.074 0.000 1.869 58 A HA -0.346 3.957 4.320 -0.029 0.000 0.218 58 A C 1.949 179.496 177.584 -0.061 0.000 1.203 58 A CA 3.089 55.095 52.037 -0.053 0.000 0.638 58 A CB -0.959 18.012 19.000 -0.048 0.000 0.831 58 A HN 0.064 8.156 8.150 -0.075 0.013 0.450 59 A N -2.343 120.420 122.820 -0.096 0.000 1.929 59 A HA -0.215 4.072 4.320 -0.056 0.000 0.216 59 A C 2.065 179.603 177.584 -0.077 0.000 1.176 59 A CA 2.495 54.482 52.037 -0.084 0.000 0.628 59 A CB -0.495 18.442 19.000 -0.105 0.000 0.816 59 A HN -0.125 7.832 8.150 -0.143 0.107 0.444 60 I N -0.574 119.928 120.570 -0.113 0.000 2.099 60 I HA -0.691 3.436 4.170 -0.072 0.000 0.239 60 I C 1.823 177.923 176.117 -0.027 0.000 1.066 60 I CA 4.379 65.629 61.300 -0.083 0.000 1.324 60 I CB -0.018 37.908 38.000 -0.123 0.000 1.037 60 I HN 0.084 8.118 8.210 -0.168 0.075 0.401 61 Q N -1.670 118.121 119.800 -0.014 0.000 2.062 61 Q HA -0.507 3.852 4.340 0.032 0.000 0.209 61 Q C 2.151 178.164 176.000 0.021 0.000 0.996 61 Q CA 3.724 59.537 55.803 0.017 0.000 0.859 61 Q CB -0.759 27.992 28.738 0.021 0.000 0.920 61 Q HN 0.413 8.558 8.270 -0.029 0.107 0.415 62 E N -0.959 119.243 120.200 0.005 0.000 2.086 62 E HA -0.423 3.934 4.350 0.013 0.000 0.205 62 E C 2.722 179.330 176.600 0.014 0.000 1.027 62 E CA 3.071 59.475 56.400 0.006 0.000 0.830 62 E CB -0.210 29.485 29.700 -0.008 0.000 0.751 62 E HN -0.751 7.605 8.360 -0.008 0.000 0.456 63 K N -1.382 119.022 120.400 0.007 0.000 2.062 63 K HA -0.206 4.126 4.320 0.019 0.000 0.205 63 K C 2.580 179.205 176.600 0.041 0.000 1.051 63 K CA 2.464 58.761 56.287 0.017 0.000 0.941 63 K CB -0.381 32.120 32.500 0.003 0.000 0.719 63 K HN -0.353 7.893 8.250 -0.007 0.000 0.440 64 I N 0.476 121.073 120.570 0.045 0.000 2.151 64 I HA -0.560 3.655 4.170 0.074 0.000 0.243 64 I C 1.850 178.042 176.117 0.124 0.000 1.080 64 I CA 3.859 65.206 61.300 0.078 0.000 1.339 64 I CB -1.181 36.856 38.000 0.063 0.000 1.039 64 I HN 0.526 8.643 8.210 0.027 0.109 0.409 65 E N -1.247 119.010 120.200 0.096 0.000 2.070 65 E HA -0.295 4.314 4.350 0.112 -0.192 0.197 65 E C 2.388 179.030 176.600 0.071 0.000 1.004 65 E CA 2.930 59.382 56.400 0.087 0.000 0.805 65 E CB -0.569 29.165 29.700 0.056 0.000 0.744 65 E HN 0.279 8.682 8.360 0.072 0.000 0.451 66 K N -1.581 118.854 120.400 0.058 0.000 2.148 66 K HA -0.189 4.150 4.320 0.031 0.000 0.204 66 K C 2.348 178.990 176.600 0.069 0.000 1.050 66 K CA 2.126 58.440 56.287 0.046 0.000 0.942 66 K CB -0.191 32.329 32.500 0.032 0.000 0.724 66 K HN -0.688 7.476 8.250 0.055 0.118 0.446 67 L N -4.715 116.576 121.223 0.112 0.000 2.261 67 L HA -0.209 4.215 4.340 0.140 0.000 0.216 67 L C 0.557 177.581 176.870 0.256 0.000 1.114 67 L CA 1.323 56.274 54.840 0.185 0.000 0.777 67 L CB -0.299 41.875 42.059 0.192 0.000 0.910 67 L HN 0.060 8.169 8.230 0.104 0.183 0.440 68 G N -4.408 104.479 108.800 0.145 0.000 2.141 68 G HA2 -0.325 3.667 3.960 -0.062 0.000 0.195 68 G HA3 -0.325 3.520 3.960 -0.192 0.000 0.195 68 G C -1.189 173.528 174.900 -0.304 0.000 1.012 68 G CA -0.091 44.955 45.100 -0.091 0.000 0.696 68 G HN -0.299 7.889 8.290 0.137 0.184 0.508 69 Y N -2.787 117.546 120.300 0.055 0.000 2.677 69 Y HA 0.230 4.844 4.550 0.107 0.000 0.334 69 Y C -2.502 173.484 175.900 0.144 0.000 1.154 69 Y CA -1.474 56.678 58.100 0.088 0.000 1.070 69 Y CB 3.730 42.219 38.460 0.049 0.000 1.294 69 Y HN -0.743 7.714 8.280 0.294 0.000 0.475 70 H N -2.991 116.185 119.070 0.177 0.000 2.589 70 H HA 0.415 5.024 4.556 0.089 0.000 0.351 70 H C -2.010 173.369 175.328 0.085 0.000 1.074 70 H CA -2.000 54.107 56.048 0.099 0.000 1.203 70 H CB 2.515 32.313 29.762 0.059 0.000 1.558 70 H HN 0.150 8.670 8.280 0.401 0.000 0.522 71 V N 4.228 124.129 119.914 -0.021 0.000 2.785 71 V HA 0.135 4.262 4.120 -0.141 -0.093 0.300 71 V C -0.842 175.186 176.094 -0.109 0.000 1.062 71 V CA -1.583 60.663 62.300 -0.090 0.000 1.029 71 V CB 1.479 33.291 31.823 -0.019 0.000 1.024 71 V HN 0.387 8.627 8.190 0.084 0.000 0.477 72 V N 4.847 124.693 119.914 -0.114 0.000 2.350 72 V HA 0.386 4.494 4.120 -0.019 0.000 0.285 72 V C -0.961 175.122 176.094 -0.019 0.000 1.014 72 V CA -2.284 59.980 62.300 -0.059 0.000 0.831 72 V CB 0.098 31.875 31.823 -0.078 0.000 1.000 72 V HN 0.768 8.891 8.190 -0.112 0.000 0.433 73 I N 6.774 127.348 120.570 0.007 0.000 2.280 73 I HA -0.054 4.125 4.170 0.014 0.000 0.287 73 I C -0.650 175.475 176.117 0.014 0.000 1.121 73 I CA -1.066 60.244 61.300 0.016 0.000 1.798 73 I CB -2.946 35.071 38.000 0.028 0.000 1.489 73 I HN 0.442 8.663 8.210 0.018 0.000 0.805 74 E N 3.219 123.423 120.200 0.006 0.000 2.222 74 E HA 0.134 4.490 4.350 0.010 0.000 0.267 74 E C 0.289 176.891 176.600 0.003 0.000 0.963 74 E CA -0.806 55.598 56.400 0.006 0.000 0.837 74 E CB 2.619 32.322 29.700 0.005 0.000 1.183 74 E HN -0.314 7.986 8.360 -0.002 0.058 0.403 75 G N 3.718 112.520 108.800 0.004 0.000 2.992 75 G HA2 -0.230 3.730 3.960 0.000 0.000 0.229 75 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.229 75 G C -1.300 173.602 174.900 0.003 0.000 1.969 75 G CA -0.112 44.989 45.100 0.001 0.000 1.603 75 G HN 0.368 8.661 8.290 0.006 0.000 0.573 76 R N 0.000 120.503 120.500 0.005 0.000 2.786 76 R HA 0.000 4.345 4.340 0.008 0.000 0.208 76 R CA 0.000 56.104 56.100 0.006 0.000 0.921 76 R CB 0.000 30.301 30.300 0.002 0.000 0.687 76 R HN 0.000 8.274 8.270 0.006 0.000 0.535