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 1x64_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVRA PVTKVHGGAG SAQRMPLCDK CGSGIVGAVV KARDKYRHPE DATA SEQUENCE CFVCADCNLN LKQKGYFFVE GELYCETHAR ARTSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.019 116.719 115.700 0.000 0.000 2.444 2 S HA 0.004 4.475 4.470 0.001 0.000 0.223 2 S C 0.801 175.401 174.600 0.001 0.000 1.054 2 S CA 0.413 58.613 58.200 0.001 0.000 0.947 2 S CB 0.368 63.568 63.200 0.001 0.000 0.850 2 S HN 0.142 8.452 8.310 0.000 0.000 0.527 3 S N 1.085 116.785 115.700 0.001 0.000 3.614 3 S HA -0.108 4.363 4.470 0.001 0.000 0.360 3 S C -0.284 174.317 174.600 0.001 0.000 1.023 3 S CA -0.279 57.922 58.200 0.001 0.000 1.114 3 S CB 0.233 63.433 63.200 0.001 0.000 0.907 3 S HN -0.449 7.861 8.310 0.000 0.000 0.470 4 G N 0.069 108.869 108.800 0.001 0.000 2.552 4 G HA2 0.604 4.564 3.960 0.001 0.000 0.318 4 G HA3 0.604 4.564 3.960 0.001 0.000 0.318 4 G C -1.257 173.644 174.900 0.001 0.000 1.240 4 G CA -0.730 44.371 45.100 0.001 0.000 1.002 4 G HN 0.093 8.374 8.290 0.001 0.009 0.493 5 S N -1.139 114.561 115.700 0.001 0.000 2.541 5 S HA 0.513 4.984 4.470 0.001 0.000 0.271 5 S C -1.190 173.411 174.600 0.002 0.000 1.133 5 S CA -0.452 57.749 58.200 0.001 0.000 0.876 5 S CB 1.776 64.976 63.200 0.001 0.000 1.105 5 S HN 0.420 8.731 8.310 0.001 0.000 0.470 6 S N 2.497 118.198 115.700 0.002 0.000 2.704 6 S HA 0.888 5.359 4.470 0.002 0.000 0.296 6 S C -1.549 173.053 174.600 0.002 0.000 1.138 6 S CA -0.848 57.353 58.200 0.002 0.000 0.875 6 S CB 1.965 65.166 63.200 0.002 0.000 1.151 6 S HN 0.369 8.680 8.310 0.002 0.000 0.500 7 G N 0.736 109.537 108.800 0.002 0.000 2.289 7 G HA2 0.143 4.104 3.960 0.003 0.000 0.315 7 G HA3 0.143 4.104 3.960 0.003 0.000 0.315 7 G C -2.576 172.326 174.900 0.003 0.000 1.587 7 G CA 0.912 46.013 45.100 0.003 0.000 0.949 7 G HN 0.317 8.608 8.290 0.003 0.000 0.626 8 V N 0.557 120.473 119.914 0.004 0.000 2.969 8 V HA 0.264 4.386 4.120 0.004 0.000 0.304 8 V C -1.122 174.974 176.094 0.005 0.000 1.192 8 V CA -1.306 60.997 62.300 0.004 0.000 0.962 8 V CB 1.955 33.780 31.823 0.004 0.000 1.045 8 V HN 0.090 8.282 8.190 0.004 0.000 0.428 9 R N 6.414 126.917 120.500 0.005 0.000 2.531 9 R HA 0.368 4.712 4.340 0.006 0.000 0.293 9 R C -1.734 174.569 176.300 0.006 0.000 1.124 9 R CA 0.268 56.371 56.100 0.005 0.000 0.945 9 R CB 1.216 31.519 30.300 0.005 0.000 1.195 9 R HN 0.270 8.543 8.270 0.005 0.000 0.433 10 A N 5.224 128.048 122.820 0.007 0.000 2.360 10 A HA 0.440 4.764 4.320 0.007 0.000 0.309 10 A C -1.621 175.968 177.584 0.008 0.000 1.311 10 A CA -1.363 50.678 52.037 0.007 0.000 0.805 10 A CB 0.039 19.043 19.000 0.008 0.000 1.144 10 A HN 0.246 8.400 8.150 0.007 0.000 0.486 11 P HA 0.499 4.924 4.420 0.008 0.000 0.274 11 P C -1.507 175.799 177.300 0.009 0.000 1.260 11 P CA -0.140 62.965 63.100 0.008 0.000 0.793 11 P CB 0.827 32.531 31.700 0.007 0.000 1.048 12 V N -3.334 116.585 119.914 0.009 0.000 3.007 12 V HA 0.424 4.550 4.120 0.010 0.000 0.311 12 V C -1.472 174.627 176.094 0.008 0.000 1.120 12 V CA -1.278 61.028 62.300 0.010 0.000 0.980 12 V CB 2.256 34.086 31.823 0.012 0.000 1.033 12 V HN -0.135 8.060 8.190 0.008 0.000 0.429 13 T N 2.190 116.749 114.554 0.009 0.000 2.909 13 T HA 0.280 4.634 4.350 0.007 0.000 0.299 13 T C -0.580 174.126 174.700 0.011 0.000 1.073 13 T CA -0.257 61.848 62.100 0.009 0.000 0.999 13 T CB 0.729 69.602 68.868 0.009 0.000 1.098 13 T HN -0.050 8.196 8.240 0.010 0.000 0.477 14 K N 3.765 124.171 120.400 0.011 0.000 2.267 14 K HA 0.348 4.679 4.320 0.018 0.000 0.246 14 K C -0.985 175.632 176.600 0.028 0.000 0.954 14 K CA -0.889 55.407 56.287 0.016 0.000 0.824 14 K CB 1.499 34.002 32.500 0.005 0.000 1.167 14 K HN 0.211 8.466 8.250 0.009 0.000 0.431 15 V N 0.283 120.223 119.914 0.044 0.000 2.851 15 V HA 0.206 4.359 4.120 0.056 0.000 0.307 15 V C -1.225 174.941 176.094 0.119 0.000 1.129 15 V CA 0.039 62.375 62.300 0.060 0.000 0.932 15 V CB 1.864 33.708 31.823 0.035 0.000 1.024 15 V HN 0.074 8.291 8.190 0.044 0.000 0.426 16 H N 5.483 124.551 119.070 -0.004 0.000 2.877 16 H HA 0.347 4.901 4.556 -0.003 0.000 0.347 16 H C -1.175 174.150 175.328 -0.005 0.000 1.042 16 H CA 0.482 56.529 56.048 -0.003 0.000 1.276 16 H CB 1.086 30.847 29.762 -0.001 0.000 1.681 16 H HN 0.233 8.581 8.280 0.114 0.000 0.521 17 G N 3.708 112.229 108.800 -0.466 0.000 2.503 17 G HA2 -0.047 3.579 3.960 -0.557 0.000 0.305 17 G HA3 -0.047 3.777 3.960 -0.227 0.000 0.305 17 G C -1.867 172.883 174.900 -0.250 0.000 1.575 17 G CA 0.489 45.349 45.100 -0.400 0.000 0.890 17 G HN 0.194 8.317 8.290 -0.279 0.000 0.612 18 G N 0.231 108.901 108.800 -0.217 0.000 2.760 18 G HA2 0.213 4.123 3.960 -0.085 0.000 0.296 18 G HA3 0.213 4.115 3.960 -0.098 0.000 0.296 18 G C -1.251 173.598 174.900 -0.086 0.000 1.427 18 G CA 0.747 45.779 45.100 -0.114 0.000 1.109 18 G HN -0.026 8.114 8.290 -0.250 0.000 0.553 19 A N 0.896 123.682 122.820 -0.058 0.000 2.386 19 A HA 0.538 4.830 4.320 -0.048 0.000 0.311 19 A C -0.419 177.146 177.584 -0.032 0.000 1.068 19 A CA -0.054 51.956 52.037 -0.045 0.000 0.743 19 A CB 0.963 19.939 19.000 -0.041 0.000 1.258 19 A HN 0.169 8.288 8.150 -0.051 0.000 0.429 20 G N 1.175 109.958 108.800 -0.028 0.000 2.168 20 G HA2 -0.112 3.837 3.960 -0.019 0.000 0.066 20 G HA3 -0.112 3.836 3.960 -0.020 0.000 0.066 20 G C -1.648 173.239 174.900 -0.020 0.000 0.769 20 G CA -0.094 44.993 45.100 -0.022 0.000 1.176 20 G HN 0.318 8.590 8.290 -0.030 0.000 0.423 21 S N 0.044 115.733 115.700 -0.019 0.000 2.536 21 S HA 0.827 5.286 4.470 -0.019 0.000 0.271 21 S C -0.702 173.887 174.600 -0.019 0.000 1.134 21 S CA 0.442 58.631 58.200 -0.018 0.000 0.897 21 S CB 2.743 65.934 63.200 -0.014 0.000 1.094 21 S HN 0.938 9.237 8.310 -0.019 0.000 0.473 22 A N 2.790 125.597 122.820 -0.020 0.000 2.566 22 A HA 0.337 4.645 4.320 -0.019 0.000 0.290 22 A C -1.895 175.675 177.584 -0.023 0.000 1.071 22 A CA 0.445 52.468 52.037 -0.023 0.000 0.658 22 A CB 1.040 20.022 19.000 -0.029 0.000 1.285 22 A HN -0.008 8.130 8.150 -0.020 0.000 0.427 23 Q N -0.799 118.986 119.800 -0.024 0.000 2.282 23 Q HA -0.024 4.306 4.340 -0.018 0.000 0.205 23 Q C -0.174 175.809 176.000 -0.029 0.000 0.915 23 Q CA -0.471 55.319 55.803 -0.022 0.000 0.949 23 Q CB 0.201 28.929 28.738 -0.017 0.000 1.035 23 Q HN 0.307 8.562 8.270 -0.025 0.000 0.484 24 R N -2.147 118.331 120.500 -0.036 0.000 3.336 24 R HA -0.232 4.078 4.340 -0.051 0.000 0.260 24 R C -1.469 174.795 176.300 -0.061 0.000 1.032 24 R CA 1.127 57.199 56.100 -0.046 0.000 0.693 24 R CB -2.172 28.108 30.300 -0.033 0.000 1.134 24 R HN 0.065 8.204 8.270 -0.035 0.109 0.433 25 M N -1.073 118.481 119.600 -0.075 0.000 2.433 25 M HA 0.487 4.902 4.480 -0.108 0.000 0.290 25 M C -2.433 173.779 176.300 -0.147 0.000 1.173 25 M CA -3.054 52.188 55.300 -0.098 0.000 0.905 25 M CB 0.129 32.695 32.600 -0.058 0.000 1.692 25 M HN -0.505 7.744 8.290 -0.068 0.000 0.462 26 P HA 0.127 4.346 4.420 -0.336 0.000 0.271 26 P C -1.706 175.479 177.300 -0.191 0.000 1.216 26 P CA -0.674 62.232 63.100 -0.324 0.000 0.776 26 P CB 0.664 32.010 31.700 -0.589 0.000 0.881 27 L N 1.684 122.817 121.223 -0.150 0.000 2.265 27 L HA 0.170 4.448 4.340 -0.103 0.000 0.289 27 L C -0.479 176.329 176.870 -0.103 0.000 1.033 27 L CA -1.649 53.129 54.840 -0.102 0.000 0.814 27 L CB 0.877 42.903 42.059 -0.057 0.000 1.203 27 L HN 0.007 8.143 8.230 -0.156 0.000 0.423 28 C N 8.367 127.566 119.300 -0.168 0.000 2.531 28 C HA -0.269 4.093 4.460 -0.163 0.000 0.401 28 C C 0.560 175.521 174.990 -0.048 0.000 1.473 28 C CA 0.536 59.450 59.018 -0.173 0.000 1.472 28 C CB -0.468 27.079 27.740 -0.321 0.000 2.429 28 C HN 0.354 8.459 8.230 -0.208 0.000 0.620 29 D N 8.577 128.974 120.400 -0.006 0.000 2.378 29 D HA -0.149 4.498 4.640 0.011 0.000 0.227 29 D C 0.297 176.614 176.300 0.027 0.000 1.012 29 D CA 2.302 56.314 54.000 0.019 0.000 0.905 29 D CB 0.039 40.864 40.800 0.041 0.000 0.895 29 D HN 0.157 8.530 8.370 0.004 0.000 0.532 30 K N -1.055 119.365 120.400 0.032 0.000 2.161 30 K HA -0.050 4.289 4.320 0.032 0.000 0.205 30 K C 0.578 177.206 176.600 0.047 0.000 1.035 30 K CA 1.663 57.977 56.287 0.044 0.000 0.970 30 K CB 1.156 33.699 32.500 0.070 0.000 0.866 30 K HN -0.310 7.845 8.250 0.020 0.107 0.461 31 C N -3.735 115.604 119.300 0.066 0.000 3.000 31 C HA 0.555 5.047 4.460 0.053 0.000 0.286 31 C C 0.490 175.513 174.990 0.055 0.000 1.343 31 C CA -2.540 56.520 59.018 0.071 0.000 1.742 31 C CB 0.753 28.562 27.740 0.115 0.000 2.200 31 C HN -0.519 7.754 8.230 0.071 0.000 0.621 32 G N 2.163 110.981 108.800 0.031 0.000 2.441 32 G HA2 -0.485 3.608 3.960 -0.000 0.000 0.298 32 G HA3 -0.485 3.485 3.960 0.017 0.000 0.298 32 G C -1.445 173.471 174.900 0.027 0.000 0.949 32 G CA 1.150 46.260 45.100 0.017 0.000 1.072 32 G HN 0.210 8.446 8.290 0.024 0.069 0.512 33 S N 0.517 116.245 115.700 0.046 0.000 2.605 33 S HA 0.102 4.604 4.470 0.053 0.000 0.308 33 S C 0.102 174.747 174.600 0.075 0.000 1.113 33 S CA -1.337 56.912 58.200 0.082 0.000 1.049 33 S CB 2.143 65.431 63.200 0.146 0.000 1.001 33 S HN -0.739 7.589 8.310 0.035 0.003 0.480 34 G N 3.517 112.342 108.800 0.041 0.000 2.241 34 G HA2 -0.169 3.780 3.960 -0.019 0.000 0.235 34 G HA3 -0.169 3.806 3.960 0.023 0.000 0.235 34 G C -1.029 173.915 174.900 0.074 0.000 1.127 34 G CA 0.400 45.514 45.100 0.022 0.000 0.867 34 G HN 0.358 8.668 8.290 0.033 0.000 0.473 35 I N 4.838 125.418 120.570 0.017 0.000 2.354 35 I HA 0.100 4.484 4.170 0.356 0.000 0.292 35 I C -0.338 175.822 176.117 0.071 0.000 0.989 35 I CA -0.326 61.030 61.300 0.093 0.000 1.188 35 I CB 1.470 39.419 38.000 -0.084 0.000 1.342 35 I HN -0.502 7.684 8.210 -0.040 0.000 0.457 36 V N 7.701 127.678 119.914 0.106 0.000 2.653 36 V HA 0.102 4.244 4.120 0.036 0.000 0.298 36 V C 0.265 176.389 176.094 0.050 0.000 1.097 36 V CA 0.283 62.615 62.300 0.054 0.000 0.908 36 V CB 1.549 33.392 31.823 0.034 0.000 1.024 36 V HN 0.456 8.748 8.190 0.170 0.000 0.435 37 G N 7.200 116.023 108.800 0.039 0.000 2.792 37 G HA2 -0.249 3.723 3.960 0.020 0.000 0.201 37 G HA3 -0.249 3.726 3.960 0.025 0.000 0.201 37 G C -1.500 173.420 174.900 0.034 0.000 1.322 37 G CA -0.073 45.045 45.100 0.029 0.000 0.910 37 G HN 0.616 8.927 8.290 0.035 0.000 0.535 38 A N 0.847 123.700 122.820 0.055 0.000 2.465 38 A HA 0.387 4.730 4.320 0.038 0.000 0.292 38 A C -2.284 175.358 177.584 0.097 0.000 1.041 38 A CA -0.062 52.008 52.037 0.054 0.000 0.718 38 A CB 1.878 20.899 19.000 0.035 0.000 1.266 38 A HN -0.139 8.058 8.150 0.077 0.000 0.403 39 V N 0.678 120.628 119.914 0.060 0.000 3.141 39 V HA 0.203 4.379 4.120 0.093 0.000 0.312 39 V C -1.943 174.124 176.094 -0.044 0.000 1.157 39 V CA -1.774 60.555 62.300 0.048 0.000 1.041 39 V CB 3.145 35.010 31.823 0.070 0.000 1.071 39 V HN 0.136 8.347 8.190 0.036 0.000 0.441 40 V N 3.939 123.768 119.914 -0.143 0.000 2.445 40 V HA 0.262 4.205 4.120 -0.296 0.000 0.283 40 V C -2.136 173.628 176.094 -0.551 0.000 1.014 40 V CA -1.392 60.686 62.300 -0.370 0.000 0.852 40 V CB 1.188 32.696 31.823 -0.526 0.000 1.021 40 V HN 0.544 8.576 8.190 -0.108 0.093 0.435 41 K N 8.066 128.163 120.400 -0.505 0.000 2.265 41 K HA 0.361 4.399 4.320 -0.649 -0.107 0.267 41 K C -1.212 175.048 176.600 -0.567 0.000 0.994 41 K CA -0.835 55.052 56.287 -0.667 0.000 0.860 41 K CB 1.226 33.080 32.500 -1.078 0.000 1.099 41 K HN 0.168 8.191 8.250 -0.379 0.000 0.448 42 A N 6.569 129.070 122.820 -0.532 0.000 1.903 42 A HA -0.098 3.868 4.320 -0.590 0.000 0.217 42 A C -0.049 177.439 177.584 -0.160 0.000 1.387 42 A CA 2.167 53.888 52.037 -0.527 0.000 0.604 42 A CB -0.081 18.361 19.000 -0.931 0.000 1.043 42 A HN 0.508 8.382 8.150 -0.460 0.000 0.481 43 R N -2.396 118.126 120.500 0.037 0.000 1.986 43 R HA -0.048 4.314 4.340 0.037 0.000 0.208 43 R C -0.975 175.238 176.300 -0.146 0.000 1.376 43 R CA 1.690 57.787 56.100 -0.004 0.000 1.075 43 R CB 0.757 31.023 30.300 -0.057 0.000 0.925 43 R HN -0.006 8.387 8.270 0.206 0.000 0.475 44 D N -4.826 115.459 120.400 -0.192 0.000 2.473 44 D HA 0.077 4.643 4.640 -0.123 0.000 0.230 44 D C -0.186 176.045 176.300 -0.116 0.000 1.097 44 D CA 0.303 54.214 54.000 -0.147 0.000 0.861 44 D CB 1.038 41.766 40.800 -0.121 0.000 1.114 44 D HN -0.102 8.121 8.370 -0.244 0.000 0.500 45 K N -0.921 119.410 120.400 -0.114 0.000 2.102 45 K HA -0.034 4.388 4.320 0.170 0.000 0.244 45 K C -1.613 174.918 176.600 -0.115 0.000 1.021 45 K CA -0.116 56.196 56.287 0.041 0.000 0.913 45 K CB 0.952 33.522 32.500 0.118 0.000 1.062 45 K HN -0.595 7.579 8.250 -0.127 0.000 0.485 46 Y N -3.794 116.471 120.300 -0.059 0.000 2.477 46 Y HA 0.187 4.746 4.550 -0.156 -0.103 0.347 46 Y C -1.002 174.832 175.900 -0.110 0.000 0.981 46 Y CA -1.154 56.877 58.100 -0.114 0.000 1.033 46 Y CB 3.187 41.576 38.460 -0.118 0.000 1.245 46 Y HN 0.160 8.629 8.280 0.316 0.000 0.455 47 R N -2.037 118.436 120.500 -0.046 0.000 2.626 47 R HA 0.403 4.732 4.340 -0.019 0.000 0.274 47 R C -0.915 175.361 176.300 -0.040 0.000 1.031 47 R CA -1.868 54.222 56.100 -0.016 0.000 0.898 47 R CB 4.419 34.832 30.300 0.189 0.000 1.222 47 R HN 0.604 8.655 8.270 -0.158 0.124 0.455 48 H N 3.317 122.411 119.070 0.039 0.000 2.964 48 H HA -0.009 4.552 4.556 0.008 0.000 0.368 48 H C 0.617 175.956 175.328 0.018 0.000 1.212 48 H CA 0.835 56.897 56.048 0.023 0.000 1.421 48 H CB 0.212 29.996 29.762 0.036 0.000 1.385 48 H HN -0.251 8.025 8.280 -0.007 0.000 0.614 49 P HA -0.062 4.387 4.420 0.049 0.000 0.230 49 P C -0.771 176.591 177.300 0.104 0.000 1.158 49 P CA 1.790 64.942 63.100 0.086 0.000 0.769 49 P CB -0.037 31.694 31.700 0.051 0.000 0.807 50 E N -4.848 115.422 120.200 0.116 0.000 2.421 50 E HA -0.018 4.382 4.350 0.084 0.000 0.209 50 E C 0.352 177.023 176.600 0.119 0.000 0.871 50 E CA 0.319 56.772 56.400 0.089 0.000 1.064 50 E CB -0.174 29.544 29.700 0.030 0.000 1.075 50 E HN 0.090 8.471 8.360 0.147 0.068 0.513 51 C N -0.811 118.593 119.300 0.174 0.000 2.450 51 C HA 0.047 4.575 4.460 0.114 0.000 0.279 51 C C 0.672 175.770 174.990 0.180 0.000 1.335 51 C CA 1.780 60.898 59.018 0.166 0.000 1.749 51 C CB -0.632 27.233 27.740 0.209 0.000 1.963 51 C HN -0.111 8.164 8.230 0.220 0.088 0.501 52 F N 4.224 124.187 119.950 0.021 0.000 2.474 52 F HA -0.255 4.250 4.527 -0.038 0.000 0.375 52 F C -1.780 174.011 175.800 -0.015 0.000 1.090 52 F CA 1.711 59.701 58.000 -0.017 0.000 1.044 52 F CB -1.053 37.932 39.000 -0.026 0.000 1.018 52 F HN -0.558 7.947 8.300 0.341 0.000 0.560 53 V N -0.823 118.951 119.914 -0.233 0.000 3.253 53 V HA 0.518 4.638 4.120 -0.223 -0.134 0.300 53 V C -2.386 173.545 176.094 -0.271 0.000 1.398 53 V CA -3.228 58.945 62.300 -0.213 0.000 1.067 53 V CB 3.215 34.991 31.823 -0.078 0.000 1.102 53 V HN -0.573 7.472 8.190 -0.242 0.000 0.455 54 C N -1.525 117.663 119.300 -0.187 0.000 2.705 54 C HA -0.074 4.224 4.460 -0.271 0.000 0.365 54 C C 1.213 176.068 174.990 -0.225 0.000 1.353 54 C CA 0.784 59.691 59.018 -0.185 0.000 2.339 54 C CB 1.374 29.108 27.740 -0.010 0.000 2.576 54 C HN -0.133 7.957 8.230 -0.124 0.065 0.716 55 A N 0.658 123.258 122.820 -0.366 0.000 2.348 55 A HA 0.158 4.344 4.320 -0.223 0.000 0.224 55 A C -0.780 176.725 177.584 -0.133 0.000 1.227 55 A CA 0.871 52.715 52.037 -0.323 0.000 0.885 55 A CB 0.111 18.759 19.000 -0.587 0.000 0.933 55 A HN 0.667 8.515 8.150 -0.503 0.000 0.506 56 D N -2.255 118.097 120.400 -0.079 0.000 2.531 56 D HA 0.101 4.688 4.640 -0.088 0.000 0.263 56 D C 0.442 176.731 176.300 -0.017 0.000 1.057 56 D CA 1.509 55.432 54.000 -0.128 0.000 0.909 56 D CB 2.041 42.486 40.800 -0.592 0.000 1.236 56 D HN -0.444 7.838 8.370 -0.056 0.055 0.494 57 C N -3.963 115.390 119.300 0.087 0.000 3.403 57 C HA 0.319 4.835 4.460 0.094 0.000 0.317 57 C C -0.756 174.260 174.990 0.043 0.000 1.346 57 C CA -1.719 57.369 59.018 0.117 0.000 1.743 57 C CB 1.614 29.476 27.740 0.203 0.000 2.308 57 C HN -0.052 8.239 8.230 0.101 0.000 0.675 58 N N -0.785 117.919 118.700 0.006 0.000 2.756 58 N HA -0.403 4.525 4.740 -0.061 -0.225 0.248 58 N C -1.695 173.804 175.510 -0.018 0.000 1.062 58 N CA 0.535 53.570 53.050 -0.026 0.000 0.696 58 N CB -0.841 37.636 38.487 -0.016 0.000 0.946 58 N HN -0.126 8.181 8.380 -0.002 0.072 0.548 59 L N -1.529 119.683 121.223 -0.018 0.000 2.292 59 L HA 0.147 4.484 4.340 -0.006 0.000 0.284 59 L C -0.686 176.159 176.870 -0.042 0.000 1.065 59 L CA -0.918 53.912 54.840 -0.016 0.000 0.806 59 L CB 1.730 43.786 42.059 -0.005 0.000 1.175 59 L HN -0.617 7.633 8.230 -0.012 -0.026 0.431 60 N N 5.535 124.228 118.700 -0.012 0.000 2.394 60 N HA -0.223 4.757 4.740 -0.002 -0.241 0.277 60 N C 0.828 176.342 175.510 0.007 0.000 1.346 60 N CA 1.551 54.606 53.050 0.009 0.000 0.910 60 N CB -0.310 38.206 38.487 0.047 0.000 1.201 60 N HN 0.507 8.888 8.380 0.001 0.000 0.488 61 L N 2.654 123.831 121.223 -0.076 0.000 2.418 61 L HA -0.169 4.180 4.340 0.015 0.000 0.218 61 L C 0.648 177.650 176.870 0.219 0.000 1.125 61 L CA 0.897 55.710 54.840 -0.044 0.000 0.835 61 L CB -0.350 41.504 42.059 -0.343 0.000 0.953 61 L HN -0.444 7.668 8.230 -0.198 0.000 0.454 62 K N -1.203 119.438 120.400 0.400 0.000 2.030 62 K HA -0.431 4.231 4.320 0.569 0.000 0.222 62 K C 1.368 178.109 176.600 0.236 0.000 1.056 62 K CA 2.506 59.043 56.287 0.416 0.000 0.957 62 K CB -0.309 32.346 32.500 0.259 0.000 0.727 62 K HN -0.109 8.299 8.250 0.334 0.043 0.452 63 Q N -3.816 116.078 119.800 0.157 0.000 2.096 63 Q HA -0.080 4.323 4.340 0.105 0.000 0.197 63 Q C 0.838 176.907 176.000 0.116 0.000 0.964 63 Q CA 1.179 57.049 55.803 0.112 0.000 0.838 63 Q CB -0.030 28.753 28.738 0.076 0.000 0.906 63 Q HN 0.120 8.476 8.270 0.143 0.000 0.444 64 K N 0.451 120.920 120.400 0.114 0.000 2.136 64 K HA -0.065 4.304 4.320 0.082 0.000 0.237 64 K C 0.441 177.130 176.600 0.149 0.000 1.048 64 K CA -0.305 56.043 56.287 0.102 0.000 0.880 64 K CB 0.528 33.070 32.500 0.069 0.000 1.105 64 K HN -0.733 7.583 8.250 0.110 0.000 0.507 65 G N -0.435 108.450 108.800 0.141 0.000 2.448 65 G HA2 -0.009 4.015 3.960 0.106 0.000 0.309 65 G HA3 -0.009 4.050 3.960 0.164 0.000 0.309 65 G C -1.250 173.789 174.900 0.233 0.000 1.027 65 G CA -0.449 44.742 45.100 0.151 0.000 1.104 65 G HN 0.215 8.576 8.290 0.117 0.000 0.428 66 Y N 2.843 123.222 120.300 0.131 0.000 2.385 66 Y HA -0.099 4.461 4.550 0.017 0.000 0.346 66 Y C -1.552 174.415 175.900 0.113 0.000 1.270 66 Y CA -0.899 57.232 58.100 0.052 0.000 1.472 66 Y CB 0.941 39.375 38.460 -0.044 0.000 1.354 66 Y HN -0.635 7.845 8.280 0.333 0.000 0.611 67 F N -0.623 119.246 119.950 -0.135 0.000 2.613 67 F HA 0.210 4.606 4.527 -0.219 0.000 0.314 67 F C -1.971 173.753 175.800 -0.126 0.000 1.075 67 F CA -1.329 56.594 58.000 -0.127 0.000 0.945 67 F CB 4.981 43.974 39.000 -0.012 0.000 1.310 67 F HN -0.143 8.280 8.300 0.205 0.000 0.467 68 F N 1.250 121.378 119.950 0.297 0.000 2.513 68 F HA 0.463 5.297 4.527 0.263 -0.149 0.358 68 F C -0.776 175.163 175.800 0.231 0.000 1.118 68 F CA -0.879 57.271 58.000 0.250 0.000 1.037 68 F CB 1.677 40.789 39.000 0.187 0.000 1.276 68 F HN 0.115 8.597 8.300 0.304 0.000 0.446 69 V N 5.809 125.999 119.914 0.461 0.000 2.349 69 V HA 0.163 4.441 4.120 0.264 0.000 0.284 69 V C -0.717 175.554 176.094 0.294 0.000 1.014 69 V CA -0.601 61.898 62.300 0.333 0.000 0.826 69 V CB 0.913 32.890 31.823 0.258 0.000 1.009 69 V HN 0.990 9.477 8.190 0.494 0.000 0.431 70 E N 5.454 125.777 120.200 0.206 0.000 2.513 70 E HA -0.354 4.064 4.350 0.113 0.000 0.257 70 E C -0.219 176.480 176.600 0.164 0.000 1.098 70 E CA 0.542 57.033 56.400 0.153 0.000 0.752 70 E CB -1.492 28.288 29.700 0.133 0.000 1.324 70 E HN 1.038 9.509 8.360 0.185 0.000 0.403 71 G N -4.560 104.361 108.800 0.202 0.000 2.363 71 G HA2 -0.393 3.658 3.960 0.152 0.000 0.238 71 G HA3 -0.393 3.642 3.960 0.126 0.000 0.238 71 G C -1.122 173.952 174.900 0.291 0.000 1.062 71 G CA 0.003 45.220 45.100 0.196 0.000 0.629 71 G HN 0.042 8.456 8.290 0.228 0.013 0.514 72 E N 0.991 121.331 120.200 0.234 0.000 2.374 72 E HA 0.101 4.485 4.350 0.057 0.000 0.260 72 E C -0.812 175.817 176.600 0.047 0.000 1.101 72 E CA -0.722 55.736 56.400 0.098 0.000 0.907 72 E CB 1.417 31.136 29.700 0.032 0.000 1.014 72 E HN -0.639 7.746 8.360 0.235 0.115 0.427 73 L N 0.771 121.836 121.223 -0.262 0.000 2.400 73 L HA 0.742 5.209 4.340 -0.200 -0.247 0.264 73 L C -0.198 176.305 176.870 -0.612 0.000 1.061 73 L CA -0.523 54.110 54.840 -0.346 0.000 0.799 73 L CB 2.573 44.372 42.059 -0.434 0.000 1.240 73 L HN 0.008 8.056 8.230 -0.303 0.000 0.461 74 Y N -5.567 114.694 120.300 -0.066 0.000 2.641 74 Y HA 0.125 4.640 4.550 -0.059 0.000 0.333 74 Y C -1.200 174.663 175.900 -0.060 0.000 1.174 74 Y CA -0.455 57.617 58.100 -0.047 0.000 1.057 74 Y CB 4.358 42.803 38.460 -0.025 0.000 1.322 74 Y HN -0.556 7.719 8.280 -0.010 0.000 0.457 75 C N -1.453 117.910 119.300 0.105 0.000 2.500 75 C HA 0.318 4.776 4.460 -0.003 0.000 0.367 75 C C 1.150 175.980 174.990 -0.266 0.000 1.283 75 C CA -1.989 57.011 59.018 -0.031 0.000 2.456 75 C CB 2.670 30.400 27.740 -0.017 0.000 2.457 75 C HN 0.341 8.709 8.230 0.230 0.000 0.632 76 E N 1.920 121.950 120.200 -0.282 0.000 2.147 76 E HA -0.500 3.205 4.350 -1.075 0.000 0.199 76 E C 1.795 178.134 176.600 -0.435 0.000 1.005 76 E CA 4.456 60.567 56.400 -0.482 0.000 0.810 76 E CB 0.111 29.727 29.700 -0.141 0.000 0.736 76 E HN 0.656 8.951 8.360 -0.108 0.000 0.460 77 T N 0.391 114.772 114.554 -0.288 0.000 2.564 77 T HA -0.339 3.870 4.350 -0.236 0.000 0.259 77 T C 2.245 176.778 174.700 -0.279 0.000 1.087 77 T CA 5.284 67.215 62.100 -0.281 0.000 1.184 77 T CB -0.162 68.510 68.868 -0.325 0.000 0.864 77 T HN -0.131 7.957 8.240 -0.233 0.013 0.403 78 H N 1.667 120.631 119.070 -0.177 0.000 2.267 78 H HA -0.387 4.067 4.556 -0.171 0.000 0.297 78 H C 2.108 177.254 175.328 -0.302 0.000 1.080 78 H CA 3.260 59.196 56.048 -0.187 0.000 1.278 78 H CB -0.044 29.674 29.762 -0.073 0.000 1.365 78 H HN -0.762 7.339 8.280 -0.298 0.000 0.489 79 A N -1.722 120.969 122.820 -0.215 0.000 1.881 79 A HA -0.445 3.742 4.320 -0.222 0.000 0.219 79 A C 1.859 179.225 177.584 -0.362 0.000 1.215 79 A CA 3.204 55.022 52.037 -0.365 0.000 0.648 79 A CB -0.948 17.550 19.000 -0.836 0.000 0.832 79 A HN 0.536 8.510 8.150 -0.136 0.094 0.455 80 R N -1.962 118.247 120.500 -0.485 0.000 2.119 80 R HA -0.462 3.780 4.340 -0.163 0.000 0.246 80 R C 2.016 178.237 176.300 -0.132 0.000 1.146 80 R CA 3.162 59.113 56.100 -0.249 0.000 0.962 80 R CB -0.197 29.971 30.300 -0.221 0.000 0.863 80 R HN -0.219 7.550 8.270 -0.657 0.107 0.442 81 A N -3.871 118.864 122.820 -0.142 0.000 1.933 81 A HA -0.171 4.103 4.320 -0.076 0.000 0.218 81 A C 2.229 179.756 177.584 -0.095 0.000 1.175 81 A CA 2.280 54.258 52.037 -0.098 0.000 0.628 81 A CB -0.775 18.176 19.000 -0.083 0.000 0.814 81 A HN -0.258 7.678 8.150 -0.176 0.108 0.444 82 R N -2.513 117.906 120.500 -0.135 0.000 2.055 82 R HA -0.116 4.156 4.340 -0.113 0.000 0.228 82 R C 1.996 178.275 176.300 -0.036 0.000 1.143 82 R CA 2.311 58.339 56.100 -0.119 0.000 0.945 82 R CB 0.467 30.642 30.300 -0.208 0.000 0.841 82 R HN -0.474 7.589 8.270 -0.177 0.100 0.429 83 T N -1.500 113.060 114.554 0.009 0.000 3.317 83 T HA -0.008 4.377 4.350 0.058 0.000 0.250 83 T C -0.738 173.991 174.700 0.048 0.000 1.106 83 T CA -0.180 61.962 62.100 0.069 0.000 0.986 83 T CB 0.031 69.006 68.868 0.177 0.000 1.010 83 T HN -0.238 7.999 8.240 -0.005 0.000 0.560 84 S N 1.315 117.020 115.700 0.007 0.000 2.629 84 S HA -0.198 4.295 4.470 0.006 -0.019 0.302 84 S C 0.994 175.600 174.600 0.011 0.000 1.244 84 S CA 1.553 59.754 58.200 0.001 0.000 1.098 84 S CB 0.122 63.310 63.200 -0.020 0.000 0.858 84 S HN -0.922 7.152 8.310 -0.016 0.227 0.502 85 G N 5.216 114.027 108.800 0.019 0.000 2.417 85 G HA2 -0.135 3.836 3.960 0.017 0.000 0.291 85 G HA3 -0.135 3.831 3.960 0.010 0.000 0.291 85 G C -2.049 172.865 174.900 0.022 0.000 1.094 85 G CA -0.689 44.421 45.100 0.017 0.000 1.146 85 G HN 0.112 8.416 8.290 0.024 0.000 0.519 86 P HA 0.206 4.647 4.420 0.035 0.000 0.273 86 P C -0.773 176.540 177.300 0.022 0.000 1.250 86 P CA -0.500 62.620 63.100 0.033 0.000 0.793 86 P CB 0.898 32.624 31.700 0.043 0.000 1.011 87 S N 0.131 115.843 115.700 0.020 0.000 2.652 87 S HA 0.089 4.566 4.470 0.012 0.000 0.270 87 S C 0.421 175.028 174.600 0.011 0.000 1.243 87 S CA -0.446 57.762 58.200 0.014 0.000 0.999 87 S CB 0.883 64.091 63.200 0.013 0.000 0.973 87 S HN -0.026 8.298 8.310 0.024 0.000 0.544 88 S N 0.665 116.370 115.700 0.008 0.000 2.443 88 S HA 0.058 4.532 4.470 0.006 0.000 0.284 88 S C 0.084 174.687 174.600 0.005 0.000 1.206 88 S CA -0.057 58.146 58.200 0.006 0.000 1.074 88 S CB 0.247 63.450 63.200 0.005 0.000 0.963 88 S HN 0.134 8.449 8.310 0.008 0.000 0.501 89 G N 0.000 108.802 108.800 0.003 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 89 G CA 0.000 45.101 45.100 0.002 0.000 0.502 89 G HN 0.000 8.292 8.290 0.003 0.000 0.925