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 1sgg_1_A DATA FIRST_RESID 7 DATA SEQUENCE YTSFNTVDEW LDAIKMSQYK ESFASAGFTT FDIVSQMTVE DILRVGVTLA DATA SEQUENCE GHQKKILNSI QVMRAQM 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 7 Y HA 0.000 4.887 4.550 0.561 0.000 0.201 7 Y C 0.000 176.046 175.900 0.243 0.000 1.272 7 Y CA 0.000 58.263 58.100 0.271 0.000 1.940 7 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 8 T N -2.935 111.502 114.554 -0.195 0.000 3.312 8 T HA 0.113 4.164 4.350 -0.500 0.000 0.251 8 T C 0.375 175.061 174.700 -0.024 0.000 1.012 8 T CA 0.241 62.179 62.100 -0.269 0.000 0.925 8 T CB -0.059 68.644 68.868 -0.274 0.000 1.049 8 T HN -0.200 7.987 8.240 -0.089 0.000 0.583 9 S N 0.429 116.239 115.700 0.183 0.000 2.664 9 S HA 0.094 4.547 4.470 -0.027 0.000 0.245 9 S C -1.160 173.392 174.600 -0.079 0.000 1.019 9 S CA 0.019 58.221 58.200 0.002 0.000 0.996 9 S CB 0.526 63.677 63.200 -0.082 0.000 0.878 9 S HN -0.365 8.130 8.310 0.482 0.104 0.493 10 F N -0.239 119.688 119.950 -0.038 0.000 2.397 10 F HA 0.117 4.716 4.527 0.121 0.000 0.331 10 F C 0.020 175.824 175.800 0.006 0.000 1.090 10 F CA -0.287 57.752 58.000 0.065 0.000 1.065 10 F CB 1.193 40.320 39.000 0.212 0.000 1.184 10 F HN -0.728 7.806 8.300 0.506 0.069 0.499 11 N N -0.334 118.507 118.700 0.236 0.000 2.387 11 N HA 0.035 4.829 4.740 0.090 0.000 0.176 11 N C -0.985 174.682 175.510 0.262 0.000 1.022 11 N CA 1.055 54.203 53.050 0.163 0.000 0.883 11 N CB 1.090 39.648 38.487 0.119 0.000 1.019 11 N HN 0.420 8.952 8.380 0.254 0.000 0.435 12 T N -6.675 108.138 114.554 0.431 0.000 2.693 12 T HA 0.101 4.836 4.350 0.641 0.000 0.304 12 T C -0.160 174.912 174.700 0.621 0.000 1.471 12 T CA -1.039 61.382 62.100 0.534 0.000 0.993 12 T CB 1.676 70.723 68.868 0.299 0.000 1.554 12 T HN -0.855 7.655 8.240 0.451 0.000 0.496 13 V N 1.284 121.430 119.914 0.386 0.000 2.546 13 V HA -0.452 3.814 4.120 0.243 0.000 0.254 13 V C 0.818 177.081 176.094 0.281 0.000 1.076 13 V CA 3.751 66.220 62.300 0.281 0.000 1.087 13 V CB -0.178 31.778 31.823 0.222 0.000 0.674 13 V HN 0.727 9.111 8.190 0.324 0.000 0.470 14 D N -2.833 117.707 120.400 0.234 0.000 2.144 14 D HA -0.326 4.353 4.640 0.064 0.000 0.199 14 D C 1.798 178.210 176.300 0.187 0.000 0.984 14 D CA 3.852 57.938 54.000 0.144 0.000 0.834 14 D CB -0.039 40.838 40.800 0.128 0.000 0.955 14 D HN 0.300 8.780 8.370 0.249 0.039 0.465 15 E N -0.966 119.428 120.200 0.323 0.000 2.216 15 E HA -0.185 4.279 4.350 0.189 0.000 0.192 15 E C 2.124 179.109 176.600 0.640 0.000 0.988 15 E CA 2.105 58.718 56.400 0.356 0.000 0.834 15 E CB -0.101 29.812 29.700 0.355 0.000 0.772 15 E HN -0.211 8.263 8.360 0.376 0.112 0.479 16 W N 1.409 123.054 121.300 0.575 0.000 2.452 16 W HA -0.214 4.901 4.660 0.758 0.000 0.313 16 W C 1.589 178.193 176.519 0.141 0.000 1.176 16 W CA 3.210 60.811 57.345 0.428 0.000 1.350 16 W CB 0.045 29.562 29.460 0.095 0.000 1.148 16 W HN -0.538 8.004 8.180 0.795 0.115 0.498 17 L N -2.951 118.016 121.223 -0.427 0.000 2.187 17 L HA -0.513 3.094 4.340 -1.223 0.000 0.213 17 L C 2.093 178.739 176.870 -0.374 0.000 1.100 17 L CA 2.677 57.063 54.840 -0.757 0.000 0.765 17 L CB -0.742 40.913 42.059 -0.673 0.000 0.904 17 L HN 0.334 8.403 8.230 -0.090 0.107 0.437 18 D N -1.632 118.691 120.400 -0.129 0.000 2.178 18 D HA -0.307 4.286 4.640 -0.079 0.000 0.202 18 D C 2.049 178.329 176.300 -0.033 0.000 0.974 18 D CA 3.187 57.154 54.000 -0.054 0.000 0.841 18 D CB 0.156 40.968 40.800 0.021 0.000 0.953 18 D HN -0.529 7.792 8.370 -0.026 0.033 0.478 19 A N -0.790 122.049 122.820 0.033 0.000 2.015 19 A HA -0.141 4.218 4.320 0.066 0.000 0.219 19 A C 0.898 178.468 177.584 -0.023 0.000 1.163 19 A CA 2.513 54.596 52.037 0.076 0.000 0.646 19 A CB -0.130 19.049 19.000 0.299 0.000 0.806 19 A HN -0.363 7.724 8.150 0.099 0.122 0.448 20 I N -10.047 110.425 120.570 -0.163 0.000 3.891 20 I HA 0.130 4.227 4.170 -0.122 0.000 0.331 20 I C -0.857 175.121 176.117 -0.232 0.000 1.406 20 I CA -1.325 59.843 61.300 -0.220 0.000 1.139 20 I CB -0.840 36.924 38.000 -0.394 0.000 1.056 20 I HN -1.034 6.888 8.210 -0.247 0.139 0.399 21 K N -0.605 119.705 120.400 -0.150 0.000 4.868 21 K HA -0.356 3.948 4.320 -0.028 0.000 0.324 21 K C -1.496 174.994 176.600 -0.183 0.000 0.971 21 K CA 0.977 57.225 56.287 -0.065 0.000 1.034 21 K CB -1.929 30.615 32.500 0.074 0.000 1.672 21 K HN -0.437 7.558 8.250 -0.117 0.184 0.426 22 M N 0.600 120.071 119.600 -0.215 0.000 3.075 22 M HA 0.137 4.489 4.480 -0.214 0.000 0.340 22 M C 0.674 177.034 176.300 0.100 0.000 1.329 22 M CA -1.190 53.993 55.300 -0.196 0.000 0.778 22 M CB 1.120 33.353 32.600 -0.610 0.000 1.389 22 M HN -0.568 7.616 8.290 -0.178 0.000 0.499 23 S N 1.020 116.788 115.700 0.114 0.000 2.370 23 S HA -0.399 4.080 4.470 0.016 0.000 0.226 23 S C 0.524 175.142 174.600 0.030 0.000 1.033 23 S CA 3.446 61.680 58.200 0.056 0.000 1.011 23 S CB -0.116 63.117 63.200 0.056 0.000 0.852 23 S HN 0.255 8.640 8.310 0.126 0.000 0.457 24 Q N -1.038 118.768 119.800 0.009 0.000 2.297 24 Q HA 0.019 4.273 4.340 -0.145 0.000 0.265 24 Q C -0.607 175.067 176.000 -0.543 0.000 0.904 24 Q CA -0.069 55.593 55.803 -0.235 0.000 0.969 24 Q CB -1.428 27.140 28.738 -0.284 0.000 1.115 24 Q HN 0.094 8.444 8.270 0.134 0.000 0.433 25 Y N -1.762 118.468 120.300 -0.116 0.000 2.738 25 Y HA 0.230 4.769 4.550 -0.018 0.000 0.249 25 Y C -0.346 175.447 175.900 -0.178 0.000 1.157 25 Y CA -0.621 57.379 58.100 -0.168 0.000 1.189 25 Y CB 0.006 38.205 38.460 -0.436 0.000 1.262 25 Y HN -0.381 7.815 8.280 0.030 0.102 0.554 26 K N 1.315 121.712 120.400 -0.004 0.000 1.986 26 K HA -0.310 4.007 4.320 -0.006 0.000 0.215 26 K C 1.655 178.309 176.600 0.089 0.000 1.033 26 K CA 3.065 59.364 56.287 0.019 0.000 0.962 26 K CB -0.171 32.333 32.500 0.008 0.000 0.755 26 K HN -0.552 7.681 8.250 -0.028 0.000 0.444 27 E N -1.102 119.133 120.200 0.058 0.000 2.267 27 E HA -0.251 4.138 4.350 0.066 0.000 0.197 27 E C 2.478 179.137 176.600 0.097 0.000 0.998 27 E CA 3.027 59.465 56.400 0.063 0.000 0.830 27 E CB -0.698 29.018 29.700 0.027 0.000 0.751 27 E HN 0.452 8.829 8.360 0.027 0.000 0.491 28 S N -1.376 114.406 115.700 0.137 0.000 2.368 28 S HA -0.236 4.301 4.470 0.112 0.000 0.224 28 S C 1.304 176.101 174.600 0.328 0.000 1.029 28 S CA 3.595 61.918 58.200 0.205 0.000 0.988 28 S CB -0.029 63.315 63.200 0.241 0.000 0.838 28 S HN -0.082 8.244 8.310 0.103 0.047 0.462 29 F N 0.342 120.350 119.950 0.096 0.000 2.456 29 F HA -0.120 4.516 4.527 0.182 0.000 0.298 29 F C 1.046 176.832 175.800 -0.023 0.000 1.104 29 F CA 0.967 59.043 58.000 0.127 0.000 1.435 29 F CB -0.153 38.983 39.000 0.227 0.000 1.078 29 F HN -0.559 8.084 8.300 0.572 0.000 0.546 30 A N -1.095 121.822 122.820 0.162 0.000 2.015 30 A HA -0.281 4.072 4.320 0.056 0.000 0.219 30 A C 1.746 179.296 177.584 -0.057 0.000 1.163 30 A CA 2.823 54.888 52.037 0.047 0.000 0.646 30 A CB -1.124 17.913 19.000 0.061 0.000 0.806 30 A HN -0.477 7.656 8.150 0.209 0.143 0.448 31 S N -1.033 114.623 115.700 -0.073 0.000 2.357 31 S HA -0.227 4.191 4.470 -0.086 0.000 0.221 31 S C 1.498 175.950 174.600 -0.247 0.000 1.031 31 S CA 2.580 60.709 58.200 -0.118 0.000 0.982 31 S CB 0.109 63.263 63.200 -0.076 0.000 0.853 31 S HN -0.582 7.694 8.310 -0.018 0.023 0.458 32 A N -0.696 121.861 122.820 -0.438 0.000 1.969 32 A HA -0.137 3.885 4.320 -0.497 0.000 0.218 32 A C 0.356 177.416 177.584 -0.873 0.000 1.169 32 A CA 1.022 52.589 52.037 -0.782 0.000 0.635 32 A CB 0.892 19.057 19.000 -1.393 0.000 0.810 32 A HN -0.469 7.449 8.150 -0.388 0.000 0.445 33 G N -4.737 103.619 108.800 -0.740 0.000 2.147 33 G HA2 -0.192 3.658 3.960 -0.183 0.000 0.128 33 G HA3 -0.192 3.587 3.960 -0.302 0.000 0.128 33 G C -0.749 174.053 174.900 -0.164 0.000 1.026 33 G CA -0.424 44.459 45.100 -0.363 0.000 0.693 33 G HN -0.336 7.558 8.290 -0.636 0.014 0.499 34 F N -1.067 118.879 119.950 -0.007 0.000 2.974 34 F HA 0.234 4.781 4.527 0.033 0.000 0.292 34 F C -0.516 175.432 175.800 0.246 0.000 1.209 34 F CA -2.936 55.111 58.000 0.078 0.000 1.366 34 F CB -1.744 37.189 39.000 -0.112 0.000 1.033 34 F HN -0.028 7.940 8.300 -0.552 0.000 0.516 35 T N -2.611 112.109 114.554 0.277 0.000 3.186 35 T HA 0.049 4.565 4.350 0.277 0.000 0.257 35 T C -0.374 174.429 174.700 0.172 0.000 1.029 35 T CA -0.941 61.294 62.100 0.225 0.000 0.916 35 T CB 0.688 69.646 68.868 0.149 0.000 1.041 35 T HN -0.729 7.532 8.240 0.183 0.089 0.562 36 T N -0.866 113.769 114.554 0.135 0.000 2.711 36 T HA 0.030 4.482 4.350 0.170 0.000 0.302 36 T C -1.354 173.306 174.700 -0.067 0.000 1.373 36 T CA -1.366 60.797 62.100 0.106 0.000 1.000 36 T CB 2.337 71.290 68.868 0.142 0.000 1.483 36 T HN -0.780 7.477 8.240 0.163 0.081 0.499 37 F N 1.002 120.968 119.950 0.026 0.000 2.541 37 F HA 0.064 4.490 4.527 -0.168 0.000 0.351 37 F C -0.642 175.129 175.800 -0.049 0.000 1.209 37 F CA 0.873 58.832 58.000 -0.069 0.000 1.277 37 F CB -0.545 38.419 39.000 -0.059 0.000 1.632 37 F HN 0.223 8.792 8.300 0.449 0.000 0.619 38 D N 1.750 122.164 120.400 0.024 0.000 1.966 38 D HA 0.023 4.679 4.640 0.026 0.000 0.061 38 D C 0.624 176.938 176.300 0.022 0.000 1.477 38 D CA 1.035 55.056 54.000 0.034 0.000 0.886 38 D CB 0.504 41.344 40.800 0.067 0.000 3.045 38 D HN -0.429 7.872 8.370 -0.061 0.033 0.197 39 I N 2.249 122.863 120.570 0.074 0.000 2.087 39 I HA -0.486 3.749 4.170 0.108 0.000 0.240 39 I C 1.394 177.611 176.117 0.166 0.000 1.054 39 I CA 3.748 65.134 61.300 0.143 0.000 1.311 39 I CB 0.243 38.356 38.000 0.188 0.000 1.024 39 I HN 0.178 8.437 8.210 0.082 0.000 0.402 40 V N -2.956 117.051 119.914 0.155 0.000 2.828 40 V HA -0.330 3.274 4.120 -0.860 0.000 0.260 40 V C 0.150 176.058 176.094 -0.310 0.000 1.101 40 V CA 1.611 63.755 62.300 -0.260 0.000 1.123 40 V CB -0.513 31.258 31.823 -0.088 0.000 0.704 40 V HN -0.048 8.260 8.190 0.195 0.000 0.493 41 S N -3.526 112.057 115.700 -0.195 0.000 2.699 41 S HA -0.033 4.296 4.470 -0.235 0.000 0.251 41 S C -0.764 173.769 174.600 -0.112 0.000 1.179 41 S CA -0.163 57.926 58.200 -0.184 0.000 1.200 41 S CB -0.940 62.170 63.200 -0.149 0.000 0.848 41 S HN -0.417 7.619 8.310 -0.120 0.202 0.472 42 Q N -0.761 118.973 119.800 -0.110 0.000 2.354 42 Q HA 0.135 4.442 4.340 -0.055 0.000 0.276 42 Q C -1.568 174.399 176.000 -0.056 0.000 0.774 42 Q CA 0.044 55.813 55.803 -0.056 0.000 1.046 42 Q CB 0.971 29.703 28.738 -0.010 0.000 1.381 42 Q HN -0.494 7.576 8.270 -0.166 0.101 0.378 43 M N -3.539 115.993 119.600 -0.114 0.000 3.502 43 M HA 0.376 4.831 4.480 -0.042 0.000 0.310 43 M C -2.010 174.228 176.300 -0.103 0.000 1.458 43 M CA -0.442 54.797 55.300 -0.100 0.000 0.782 43 M CB 1.829 34.319 32.600 -0.183 0.000 1.942 43 M HN -0.558 7.643 8.290 -0.149 0.000 0.438 44 T N -2.732 111.770 114.554 -0.087 0.000 2.606 44 T HA 0.198 4.504 4.350 -0.073 0.000 0.280 44 T C -0.934 173.733 174.700 -0.055 0.000 1.074 44 T CA -1.012 61.049 62.100 -0.065 0.000 1.140 44 T CB 1.036 69.882 68.868 -0.037 0.000 1.631 44 T HN -0.317 7.879 8.240 -0.075 0.000 0.464 45 V N 2.772 122.669 119.914 -0.029 0.000 2.667 45 V HA -0.107 4.004 4.120 -0.015 0.000 0.252 45 V C 0.669 176.764 176.094 0.002 0.000 1.065 45 V CA 2.600 64.893 62.300 -0.012 0.000 1.083 45 V CB 0.058 31.879 31.823 -0.004 0.000 0.692 45 V HN 0.191 8.366 8.190 -0.025 0.000 0.468 46 E N -1.879 118.323 120.200 0.002 0.000 2.153 46 E HA -0.285 4.076 4.350 0.018 0.000 0.194 46 E C 2.230 178.847 176.600 0.029 0.000 0.988 46 E CA 3.513 59.922 56.400 0.015 0.000 0.811 46 E CB -0.630 29.077 29.700 0.011 0.000 0.746 46 E HN 0.329 8.662 8.360 -0.005 0.024 0.466 47 D N -0.698 119.719 120.400 0.028 0.000 2.162 47 D HA -0.097 4.601 4.640 0.098 0.000 0.203 47 D C 2.195 178.546 176.300 0.086 0.000 0.967 47 D CA 2.563 56.613 54.000 0.082 0.000 0.840 47 D CB 0.125 40.980 40.800 0.091 0.000 0.972 47 D HN -0.851 7.501 8.370 0.002 0.020 0.482 48 I N 0.529 121.116 120.570 0.029 0.000 2.264 48 I HA -0.504 3.702 4.170 0.061 0.000 0.248 48 I C 1.604 177.785 176.117 0.107 0.000 1.111 48 I CA 3.919 65.257 61.300 0.062 0.000 1.382 48 I CB -0.016 38.007 38.000 0.037 0.000 1.060 48 I HN -0.816 7.309 8.210 -0.005 0.082 0.418 49 L N -3.152 118.118 121.223 0.078 0.000 2.275 49 L HA -0.324 4.073 4.340 0.095 0.000 0.215 49 L C 1.400 178.313 176.870 0.071 0.000 1.119 49 L CA 2.207 57.093 54.840 0.077 0.000 0.790 49 L CB -0.247 41.843 42.059 0.053 0.000 0.919 49 L HN -0.562 7.693 8.230 0.057 0.009 0.443 50 R N -1.564 118.975 120.500 0.066 0.000 2.066 50 R HA -0.232 4.128 4.340 0.033 0.000 0.224 50 R C 1.890 178.216 176.300 0.045 0.000 1.122 50 R CA 2.569 58.695 56.100 0.043 0.000 0.974 50 R CB 0.118 30.438 30.300 0.032 0.000 0.871 50 R HN -0.605 7.539 8.270 0.071 0.169 0.435 51 V N -4.565 115.390 119.914 0.069 0.000 2.688 51 V HA -0.311 3.812 4.120 0.005 0.000 0.256 51 V C -0.019 176.150 176.094 0.126 0.000 1.084 51 V CA 1.892 64.240 62.300 0.080 0.000 1.103 51 V CB 0.016 31.913 31.823 0.123 0.000 0.688 51 V HN -0.372 7.874 8.190 0.093 0.000 0.480 52 G N -3.930 104.948 108.800 0.129 0.000 2.145 52 G HA2 -0.268 3.736 3.960 0.073 0.000 0.145 52 G HA3 -0.268 3.734 3.960 0.070 0.000 0.145 52 G C 0.306 175.299 174.900 0.155 0.000 1.017 52 G CA -0.239 44.922 45.100 0.101 0.000 0.682 52 G HN -0.820 7.498 8.290 0.127 0.048 0.504 53 V N 2.083 122.149 119.914 0.253 0.000 3.099 53 V HA 0.108 4.550 4.120 0.537 0.000 0.387 53 V C -0.437 175.799 176.094 0.237 0.000 1.358 53 V CA -1.669 60.865 62.300 0.389 0.000 1.528 53 V CB -2.315 29.758 31.823 0.417 0.000 1.342 53 V HN -0.319 8.007 8.190 0.226 0.000 0.513 54 T N -1.390 113.256 114.554 0.154 0.000 2.897 54 T HA -0.305 4.100 4.350 0.093 0.000 0.271 54 T C 0.484 175.252 174.700 0.114 0.000 1.084 54 T CA 1.597 63.760 62.100 0.105 0.000 1.123 54 T CB -0.011 68.897 68.868 0.067 0.000 0.865 54 T HN -0.651 7.570 8.240 0.129 0.096 0.496 55 L N 1.642 122.960 121.223 0.159 0.000 2.628 55 L HA -0.181 4.209 4.340 0.084 0.000 0.274 55 L C -0.401 176.549 176.870 0.133 0.000 1.209 55 L CA -0.028 54.899 54.840 0.145 0.000 0.930 55 L CB 0.770 42.974 42.059 0.243 0.000 1.183 55 L HN -0.392 7.912 8.230 0.194 0.042 0.492 56 A N 3.595 126.458 122.820 0.072 0.000 2.429 56 A HA -0.123 4.235 4.320 0.063 0.000 0.242 56 A C 1.327 178.947 177.584 0.060 0.000 1.088 56 A CA 1.150 53.221 52.037 0.057 0.000 0.784 56 A CB 0.445 19.462 19.000 0.028 0.000 1.038 56 A HN 0.197 8.377 8.150 0.049 0.000 0.501 57 G N 1.744 110.576 108.800 0.054 0.000 4.236 57 G HA2 -0.511 3.472 3.960 0.039 0.000 0.222 57 G HA3 -0.511 3.468 3.960 0.033 0.000 0.222 57 G C 1.409 176.377 174.900 0.113 0.000 1.354 57 G CA 2.209 47.341 45.100 0.054 0.000 0.966 57 G HN 0.415 8.732 8.290 0.045 0.000 0.624 58 H N 4.358 123.424 119.070 -0.007 0.000 2.390 58 H HA -0.475 4.014 4.556 -0.112 0.000 0.298 58 H C 1.860 177.137 175.328 -0.084 0.000 1.106 58 H CA 2.793 58.803 56.048 -0.063 0.000 1.297 58 H CB 0.308 30.087 29.762 0.028 0.000 1.375 58 H HN 0.271 8.587 8.280 0.171 0.067 0.509 59 Q N -2.055 117.815 119.800 0.116 0.000 2.084 59 Q HA -0.300 4.068 4.340 0.045 0.000 0.202 59 Q C 2.228 178.236 176.000 0.012 0.000 0.978 59 Q CA 3.173 59.011 55.803 0.057 0.000 0.844 59 Q CB -0.334 28.456 28.738 0.087 0.000 0.898 59 Q HN -0.204 8.154 8.270 0.166 0.012 0.426 60 K N -0.758 119.654 120.400 0.020 0.000 2.296 60 K HA -0.207 4.112 4.320 -0.001 0.000 0.200 60 K C 2.113 178.702 176.600 -0.017 0.000 1.048 60 K CA 2.373 58.661 56.287 0.003 0.000 0.966 60 K CB -0.399 32.108 32.500 0.013 0.000 0.754 60 K HN -0.748 7.436 8.250 0.042 0.092 0.466 61 K N 0.193 120.575 120.400 -0.030 0.000 1.985 61 K HA -0.238 4.060 4.320 -0.036 0.000 0.210 61 K C 2.517 179.055 176.600 -0.104 0.000 1.047 61 K CA 2.574 58.822 56.287 -0.065 0.000 0.932 61 K CB -0.303 32.146 32.500 -0.086 0.000 0.716 61 K HN -0.222 7.876 8.250 -0.009 0.146 0.439 62 I N -1.274 119.202 120.570 -0.158 0.000 2.614 62 I HA -0.379 3.699 4.170 -0.155 0.000 0.258 62 I C 1.456 177.554 176.117 -0.033 0.000 1.189 62 I CA 2.732 63.955 61.300 -0.128 0.000 1.462 62 I CB -0.298 37.614 38.000 -0.145 0.000 1.092 62 I HN -0.715 7.380 8.210 -0.192 0.000 0.442 63 L N -0.167 121.033 121.223 -0.038 0.000 1.997 63 L HA -0.444 3.874 4.340 -0.037 0.000 0.216 63 L C 1.427 178.284 176.870 -0.022 0.000 1.074 63 L CA 3.562 58.385 54.840 -0.029 0.000 0.763 63 L CB -0.392 41.654 42.059 -0.022 0.000 0.890 63 L HN -0.488 7.572 8.230 -0.047 0.142 0.434 64 N N -3.523 115.167 118.700 -0.017 0.000 2.409 64 N HA -0.123 4.604 4.740 -0.023 0.000 0.179 64 N C 2.659 178.168 175.510 -0.001 0.000 1.032 64 N CA 1.890 54.931 53.050 -0.015 0.000 0.898 64 N CB -0.190 38.289 38.487 -0.013 0.000 0.971 64 N HN -0.517 7.851 8.380 -0.020 0.000 0.441 65 S N 1.982 117.706 115.700 0.040 0.000 2.368 65 S HA -0.223 4.323 4.470 0.127 0.000 0.224 65 S C 2.177 176.869 174.600 0.153 0.000 1.029 65 S CA 3.184 61.483 58.200 0.165 0.000 0.988 65 S CB -0.125 63.209 63.200 0.224 0.000 0.838 65 S HN -0.754 7.419 8.310 0.018 0.147 0.462 66 I N 0.401 121.036 120.570 0.108 0.000 2.502 66 I HA -0.297 3.823 4.170 -0.083 0.000 0.258 66 I C 1.398 177.425 176.117 -0.152 0.000 1.172 66 I CA 2.344 63.614 61.300 -0.051 0.000 1.430 66 I CB -1.567 36.382 38.000 -0.086 0.000 1.086 66 I HN 0.232 8.498 8.210 0.094 0.000 0.440 67 Q N -1.850 117.881 119.800 -0.115 0.000 2.311 67 Q HA -0.147 4.122 4.340 -0.119 0.000 0.203 67 Q C 2.324 178.199 176.000 -0.207 0.000 0.954 67 Q CA 2.484 58.209 55.803 -0.130 0.000 0.885 67 Q CB 0.160 28.848 28.738 -0.083 0.000 0.963 67 Q HN -0.619 7.449 8.270 -0.068 0.161 0.471 68 V N -2.127 117.602 119.914 -0.308 0.000 2.688 68 V HA -0.345 3.493 4.120 -0.469 0.000 0.256 68 V C 0.775 176.435 176.094 -0.723 0.000 1.084 68 V CA 3.085 65.024 62.300 -0.602 0.000 1.103 68 V CB -0.759 30.607 31.823 -0.761 0.000 0.688 68 V HN 0.302 8.186 8.190 -0.233 0.166 0.480 69 M N -0.425 118.901 119.600 -0.456 0.000 2.257 69 M HA 0.001 4.485 4.480 0.006 0.000 0.260 69 M C 2.235 178.497 176.300 -0.063 0.000 1.102 69 M CA 2.908 58.097 55.300 -0.186 0.000 1.169 69 M CB 0.511 32.962 32.600 -0.248 0.000 1.323 69 M HN -0.935 7.058 8.290 -0.423 0.043 0.447 70 R N -1.007 119.434 120.500 -0.098 0.000 2.193 70 R HA -0.272 4.049 4.340 -0.032 0.000 0.229 70 R C 1.711 177.994 176.300 -0.028 0.000 1.110 70 R CA 2.562 58.631 56.100 -0.051 0.000 0.988 70 R CB -0.273 29.988 30.300 -0.064 0.000 0.871 70 R HN -0.484 7.698 8.270 -0.147 0.000 0.458 71 A N -0.105 122.691 122.820 -0.040 0.000 1.865 71 A HA -0.225 4.087 4.320 -0.014 0.000 0.217 71 A C 1.213 178.819 177.584 0.038 0.000 1.191 71 A CA 2.500 54.533 52.037 -0.007 0.000 0.623 71 A CB -0.329 18.656 19.000 -0.024 0.000 0.826 71 A HN 0.100 8.150 8.150 -0.088 0.046 0.444 72 Q N -3.143 116.711 119.800 0.090 0.000 2.376 72 Q HA -0.053 4.318 4.340 0.051 0.000 0.206 72 Q C 1.169 177.191 176.000 0.036 0.000 0.921 72 Q CA 0.160 56.008 55.803 0.074 0.000 0.911 72 Q CB 0.366 29.172 28.738 0.113 0.000 1.032 72 Q HN -0.074 8.276 8.270 0.133 0.000 0.510 73 M N 0.000 119.621 119.600 0.035 0.000 2.572 73 M HA 0.000 4.487 4.480 0.011 0.000 0.227 73 M CA 0.000 55.309 55.300 0.015 0.000 0.988 73 M CB 0.000 32.607 32.600 0.012 0.000 1.302 73 M HN 0.000 8.205 8.290 0.046 0.113 0.411