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 2jss_1_B DATA FIRST_RESID 1 DATA SEQUENCE TVEDSESDMD DAKLDALMGN EGEEEEDDLA EIDTSNIITS GRRTRGKVID DATA SEQUENCE YKKTAEELDK KE 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 V N 1.034 120.948 119.914 0.000 0.000 3.484 2 V HA 0.123 4.243 4.120 0.000 0.000 0.304 2 V C -1.229 174.865 176.094 0.000 0.000 1.116 2 V CA 0.052 62.352 62.300 0.000 0.000 1.187 2 V CB 2.098 33.921 31.823 0.000 0.000 1.062 2 V HN 0.298 8.488 8.190 0.000 0.000 0.489 3 E N -0.104 120.096 120.200 0.000 0.000 2.490 3 E HA -0.018 4.332 4.350 0.000 0.000 0.184 3 E C -1.178 175.422 176.600 0.000 0.000 0.927 3 E CA 0.445 56.845 56.400 0.000 0.000 1.387 3 E CB 1.072 30.772 29.700 0.000 0.000 1.570 3 E HN 0.717 9.077 8.360 0.000 0.000 0.762 4 D N -2.358 118.042 120.400 0.000 0.000 2.902 4 D HA 0.042 4.682 4.640 0.000 0.000 0.331 4 D C 0.285 176.586 176.300 0.000 0.000 1.519 4 D CA 0.074 54.074 54.000 0.000 0.000 0.925 4 D CB 0.187 40.987 40.800 0.000 0.000 1.620 4 D HN -0.420 7.950 8.370 0.000 0.000 0.390 5 S N 0.450 116.150 115.700 0.000 0.000 2.516 5 S HA -0.309 4.161 4.470 0.000 0.000 0.227 5 S C 0.232 174.832 174.600 0.000 0.000 1.221 5 S CA 2.068 60.268 58.200 0.000 0.000 1.780 5 S CB -0.003 63.197 63.200 0.000 0.000 0.988 5 S HN -0.357 7.953 8.310 0.000 0.000 0.380 6 E N 1.530 121.730 120.200 0.000 0.000 2.755 6 E HA -0.229 4.121 4.350 0.000 0.000 0.164 6 E C -1.095 175.505 176.600 0.000 0.000 1.934 6 E CA 0.139 56.539 56.400 0.000 0.000 0.658 6 E CB -0.498 29.202 29.700 0.000 0.000 1.053 6 E HN 0.293 8.653 8.360 0.000 0.000 0.334 7 S N 1.078 116.778 115.700 0.000 0.000 2.675 7 S HA -0.406 4.065 4.470 0.000 0.000 0.258 7 S C 0.209 174.809 174.600 0.000 0.000 1.282 7 S CA 1.613 59.813 58.200 0.000 0.000 1.471 7 S CB -0.499 62.701 63.200 0.000 0.000 1.848 7 S HN 0.360 8.670 8.310 0.000 0.000 0.655 8 D N -0.993 119.408 120.400 0.000 0.000 3.958 8 D HA -0.534 4.165 4.640 0.000 -0.059 0.210 8 D C 1.242 177.542 176.300 0.000 0.000 1.329 8 D CA 2.739 56.739 54.000 0.000 0.000 2.355 8 D CB -1.279 39.521 40.800 0.000 0.000 1.233 8 D HN 0.067 8.236 8.370 0.000 0.201 0.407 9 M N -3.784 115.816 119.600 0.000 0.000 2.790 9 M HA -0.580 3.900 4.480 0.000 0.000 0.142 9 M C -1.635 174.665 176.300 0.000 0.000 0.704 9 M CA 3.782 59.083 55.300 0.000 0.000 0.542 9 M CB -0.444 32.156 32.600 0.000 0.000 2.003 9 M HN 0.605 8.802 8.290 0.000 0.093 0.256 10 D N 0.070 120.470 120.400 0.000 0.000 2.848 10 D HA 0.008 4.648 4.640 0.000 0.000 0.232 10 D C -0.456 175.844 176.300 0.000 0.000 1.107 10 D CA 1.265 55.266 54.000 0.000 0.000 1.020 10 D CB -1.707 39.093 40.800 0.000 0.000 1.148 10 D HN 0.016 8.287 8.370 0.000 0.098 0.453 11 D N 0.746 121.146 120.400 0.000 0.000 2.829 11 D HA -0.010 4.630 4.640 0.000 0.000 0.250 11 D C 0.623 176.923 176.300 0.000 0.000 1.304 11 D CA 1.684 55.684 54.000 0.000 0.000 1.197 11 D CB 1.047 41.847 40.800 0.000 0.000 1.501 11 D HN 0.174 8.450 8.370 0.000 0.094 0.424 12 A N -0.074 122.747 122.820 0.000 0.000 2.084 12 A HA -0.299 4.200 4.320 0.000 -0.179 0.221 12 A C 1.831 179.415 177.584 0.000 0.000 1.161 12 A CA 2.645 54.682 52.037 0.000 0.000 0.653 12 A CB -0.482 18.518 19.000 0.000 0.000 0.802 12 A HN 0.236 8.386 8.150 0.000 0.000 0.457 13 K N -2.168 118.232 120.400 0.000 0.000 2.102 13 K HA -0.209 4.111 4.320 0.000 0.000 0.206 13 K C 1.716 178.316 176.600 0.000 0.000 1.031 13 K CA 2.297 58.584 56.287 0.000 0.000 0.962 13 K CB -0.415 32.085 32.500 0.000 0.000 0.811 13 K HN -0.338 7.861 8.250 0.000 0.051 0.453 14 L N -1.714 119.509 121.223 0.000 0.000 2.197 14 L HA -0.347 3.993 4.340 0.000 0.000 0.215 14 L C 1.677 178.547 176.870 0.000 0.000 1.095 14 L CA 2.701 57.541 54.840 0.000 0.000 0.764 14 L CB -0.625 41.434 42.059 0.000 0.000 0.897 14 L HN -0.382 7.848 8.230 0.000 0.000 0.436 15 D N -3.332 117.068 120.400 0.000 0.000 2.431 15 D HA -0.078 4.562 4.640 0.000 0.000 0.235 15 D C 0.984 177.284 176.300 0.000 0.000 0.980 15 D CA 1.637 55.637 54.000 0.000 0.000 0.912 15 D CB -0.224 40.576 40.800 0.000 0.000 1.056 15 D HN -0.170 8.158 8.370 0.000 0.042 0.494 16 A N -0.703 122.117 122.820 0.000 0.000 2.310 16 A HA 0.186 4.506 4.320 0.000 0.000 0.230 16 A C 1.438 179.022 177.584 0.000 0.000 1.294 16 A CA 0.468 52.505 52.037 0.000 0.000 0.898 16 A CB -0.929 18.071 19.000 0.000 0.000 0.917 16 A HN -0.446 7.596 8.150 0.000 0.108 0.491 17 L N -0.806 120.417 121.223 0.000 0.000 2.450 17 L HA -0.222 4.118 4.340 0.000 0.000 0.224 17 L C 0.755 177.626 176.870 0.000 0.000 1.149 17 L CA 1.632 56.472 54.840 0.000 0.000 0.816 17 L CB -0.252 41.807 42.059 0.000 0.000 0.932 17 L HN -0.147 7.946 8.230 0.000 0.137 0.449 18 M N -2.207 117.393 119.600 0.000 0.000 2.419 18 M HA -0.325 4.155 4.480 0.000 0.000 0.260 18 M C 0.880 177.180 176.300 0.000 0.000 1.073 18 M CA 1.112 56.412 55.300 0.000 0.000 1.056 18 M CB 0.056 32.656 32.600 0.000 0.000 1.394 18 M HN -0.475 7.731 8.290 0.000 0.084 0.444 19 G N -2.180 106.620 108.800 0.000 0.000 2.493 19 G HA2 -0.403 3.557 3.960 0.000 0.000 0.206 19 G HA3 -0.403 3.557 3.960 0.000 0.000 0.206 19 G C -2.053 172.847 174.900 0.000 0.000 1.109 19 G CA -0.267 44.833 45.100 0.000 0.000 0.689 19 G HN -0.289 7.828 8.290 0.000 0.174 0.516 20 N N -0.574 118.127 118.700 0.000 0.000 4.102 20 N HA -0.210 4.530 4.740 0.000 0.000 0.315 20 N C -0.097 175.414 175.510 0.000 0.000 2.203 20 N CA 0.233 53.283 53.050 0.000 0.000 2.949 20 N CB -0.299 38.189 38.487 0.000 0.000 0.308 20 N HN -0.411 7.899 8.380 0.000 0.070 0.727 21 E N 0.954 121.154 120.200 0.000 0.000 2.312 21 E HA -0.421 3.929 4.350 0.000 0.000 0.209 21 E C 1.019 177.619 176.600 0.000 0.000 1.047 21 E CA 1.549 57.949 56.400 0.000 0.000 0.840 21 E CB -0.220 29.480 29.700 0.000 0.000 0.738 21 E HN 0.555 8.916 8.360 0.000 0.000 0.478 22 G N -1.414 107.386 108.800 0.000 0.000 2.212 22 G HA2 -0.456 3.582 3.960 0.000 0.000 0.266 22 G HA3 -0.456 3.504 3.960 0.000 0.000 0.266 22 G C 0.452 175.352 174.900 0.000 0.000 0.978 22 G CA 0.650 45.750 45.100 0.000 0.000 0.632 22 G HN 0.365 8.899 8.290 0.000 -0.244 0.537 23 E N 0.521 120.721 120.200 0.000 0.000 2.533 23 E HA -0.332 4.018 4.350 0.000 0.000 0.201 23 E C 0.921 177.521 176.600 0.000 0.000 1.097 23 E CA 0.774 57.174 56.400 0.000 0.000 0.887 23 E CB -1.046 28.654 29.700 0.000 0.000 0.855 23 E HN 0.034 8.288 8.360 0.000 0.106 0.540 24 E N 0.586 120.787 120.200 0.000 0.000 2.200 24 E HA -0.420 4.247 4.350 0.000 -0.317 0.211 24 E C 2.243 178.844 176.600 0.000 0.000 1.048 24 E CA 3.296 59.697 56.400 0.000 0.000 0.851 24 E CB -0.412 29.288 29.700 0.000 0.000 0.747 24 E HN 0.226 8.448 8.360 0.000 0.138 0.462 25 E N -1.841 118.359 120.200 0.000 0.000 2.072 25 E HA -0.190 4.161 4.350 0.000 0.000 0.191 25 E C 1.734 178.335 176.600 0.000 0.000 0.985 25 E CA 2.448 58.848 56.400 0.000 0.000 0.801 25 E CB -0.046 29.654 29.700 0.000 0.000 0.750 25 E HN -0.336 8.007 8.360 0.000 0.017 0.452 26 E N -3.195 117.005 120.200 0.000 0.000 2.403 26 E HA -0.103 4.247 4.350 0.000 0.000 0.187 26 E C -0.030 176.570 176.600 0.000 0.000 1.073 26 E CA -0.556 55.844 56.400 0.000 0.000 0.888 26 E CB -0.456 29.244 29.700 0.000 0.000 1.035 26 E HN -0.005 8.255 8.360 0.000 0.100 0.471 27 D N -0.283 120.117 120.400 0.000 0.000 2.204 27 D HA -0.327 4.313 4.640 0.000 0.000 0.189 27 D C 0.233 176.533 176.300 0.000 0.000 1.006 27 D CA 3.110 57.110 54.000 0.000 0.000 0.855 27 D CB 0.171 40.972 40.800 0.000 0.000 0.946 27 D HN -0.375 7.780 8.370 0.000 0.216 0.448 28 D N -4.564 115.836 120.400 0.000 0.000 2.085 28 D HA -0.060 4.580 4.640 0.000 0.000 0.083 28 D C -1.177 175.123 176.300 0.000 0.000 1.492 28 D CA 0.248 54.248 54.000 0.000 0.000 1.029 28 D CB 1.020 41.820 40.800 0.000 0.000 2.898 28 D HN -0.098 8.272 8.370 0.000 0.000 0.207 29 L N -1.399 119.824 121.223 0.000 0.000 3.943 29 L HA -0.294 4.047 4.340 0.000 0.000 0.529 29 L C -0.635 176.235 176.870 0.000 0.000 1.173 29 L CA 0.974 55.814 54.840 0.000 0.000 0.737 29 L CB -1.948 40.112 42.059 0.000 0.000 1.321 29 L HN 0.271 8.501 8.230 0.000 0.000 0.794 30 A N -0.114 122.706 122.820 0.000 0.000 2.511 30 A HA -0.117 4.203 4.320 0.000 0.000 0.201 30 A C 0.230 177.814 177.584 0.000 0.000 1.628 30 A CA 0.260 52.297 52.037 0.000 0.000 1.578 30 A CB 0.280 19.281 19.000 0.000 0.000 1.443 30 A HN -0.249 7.902 8.150 0.000 0.000 0.514 31 E N -0.552 119.648 120.200 0.000 0.000 2.301 31 E HA -0.283 4.067 4.350 0.000 0.000 0.202 31 E C 0.565 177.166 176.600 0.001 0.000 1.017 31 E CA 0.592 56.993 56.400 0.000 0.000 0.831 31 E CB -0.633 29.067 29.700 0.001 0.000 0.742 31 E HN 0.394 8.754 8.360 0.000 0.000 0.491 32 I N -5.254 115.317 120.570 0.001 0.000 2.996 32 I HA -0.368 3.803 4.170 0.001 0.000 0.311 32 I C -1.169 174.948 176.117 0.001 0.000 1.219 32 I CA 1.381 62.682 61.300 0.001 0.000 1.452 32 I CB 0.355 38.355 38.000 0.001 0.000 1.319 32 I HN -0.558 7.587 8.210 0.000 0.065 0.564 33 D N 3.172 123.572 120.400 0.001 0.000 1.671 33 D HA 0.004 4.644 4.640 0.000 0.000 0.578 33 D C 0.747 177.048 176.300 0.001 0.000 1.050 33 D CA 1.038 55.039 54.000 0.001 0.000 1.185 33 D CB -0.129 40.671 40.800 0.001 0.000 2.086 33 D HN -0.092 8.279 8.370 0.001 0.000 0.429 34 T N -2.486 112.068 114.554 0.001 0.000 3.194 34 T HA 0.008 4.358 4.350 0.001 0.000 0.251 34 T C 1.140 175.840 174.700 0.001 0.000 1.132 34 T CA 0.645 62.746 62.100 0.001 0.000 1.028 34 T CB -0.306 68.562 68.868 0.001 0.000 0.976 34 T HN 0.201 8.441 8.240 0.001 0.000 0.535 35 S N 0.096 115.796 115.700 0.001 0.000 2.561 35 S HA -0.083 4.387 4.470 0.001 0.000 0.225 35 S C 0.316 174.916 174.600 0.001 0.000 0.977 35 S CA 1.628 59.828 58.200 0.001 0.000 0.926 35 S CB -0.292 62.908 63.200 0.001 0.000 0.769 35 S HN 0.140 8.428 8.310 0.001 0.022 0.533 36 N N 0.477 119.177 118.700 0.001 0.000 2.280 36 N HA 0.058 4.799 4.740 0.001 0.000 0.192 36 N C 0.014 175.524 175.510 0.001 0.000 1.109 36 N CA 0.969 54.019 53.050 0.001 0.000 0.855 36 N CB 1.207 39.694 38.487 0.000 0.000 0.974 36 N HN -0.425 7.895 8.380 0.001 0.060 0.482 37 I N -3.733 116.837 120.570 0.001 0.000 3.738 37 I HA 0.229 4.400 4.170 0.001 0.000 0.250 37 I C -0.390 175.727 176.117 0.001 0.000 1.117 37 I CA -0.478 60.822 61.300 0.001 0.000 1.624 37 I CB 0.181 38.181 38.000 0.001 0.000 1.637 37 I HN -0.754 7.286 8.210 0.001 0.171 0.431 38 I N 2.840 123.411 120.570 0.001 0.000 2.529 38 I HA 0.064 4.234 4.170 0.001 0.000 0.284 38 I C -0.724 175.394 176.117 0.001 0.000 1.082 38 I CA -0.030 61.270 61.300 0.001 0.000 1.406 38 I CB -0.982 37.019 38.000 0.001 0.000 1.405 38 I HN -0.371 7.839 8.210 0.001 0.000 0.548 39 T N 3.312 117.866 114.554 0.001 0.000 2.923 39 T HA 0.264 4.615 4.350 0.001 0.000 0.311 39 T C -0.588 174.113 174.700 0.002 0.000 1.183 39 T CA -0.788 61.313 62.100 0.001 0.000 1.020 39 T CB 2.588 71.457 68.868 0.001 0.000 1.165 39 T HN -0.099 8.142 8.240 0.001 0.000 0.482 40 S N 0.859 116.560 115.700 0.002 0.000 3.241 40 S HA 0.188 4.659 4.470 0.002 0.000 0.305 40 S C -0.520 174.081 174.600 0.002 0.000 1.234 40 S CA -0.306 57.895 58.200 0.002 0.000 1.238 40 S CB 1.053 64.254 63.200 0.002 0.000 1.504 40 S HN -0.018 8.293 8.310 0.001 0.000 0.508 41 G N 1.991 110.792 108.800 0.002 0.000 2.390 41 G HA2 -0.343 3.618 3.960 0.002 0.000 0.299 41 G HA3 -0.343 3.618 3.960 0.002 0.000 0.299 41 G C -0.673 174.228 174.900 0.002 0.000 1.002 41 G CA 1.099 46.200 45.100 0.002 0.000 0.979 41 G HN 0.484 8.775 8.290 0.002 0.000 0.513 42 R N -4.260 116.241 120.500 0.002 0.000 2.760 42 R HA -0.003 4.338 4.340 0.002 0.000 0.065 42 R C -0.792 175.510 176.300 0.002 0.000 0.816 42 R CA -0.239 55.862 56.100 0.002 0.000 2.689 42 R CB 1.624 31.925 30.300 0.002 0.000 1.401 42 R HN 0.149 8.417 8.270 0.002 0.003 0.503 43 R N 0.911 121.413 120.500 0.002 0.000 2.880 43 R HA 0.222 4.564 4.340 0.003 0.000 0.189 43 R C -1.380 174.922 176.300 0.003 0.000 1.460 43 R CA -0.150 55.952 56.100 0.003 0.000 1.164 43 R CB 0.974 31.276 30.300 0.002 0.000 1.533 43 R HN -0.051 8.220 8.270 0.002 0.000 0.666 44 T N 2.297 116.853 114.554 0.003 0.000 2.680 44 T HA 0.031 4.382 4.350 0.003 0.000 0.314 44 T C -0.100 174.602 174.700 0.004 0.000 1.045 44 T CA 0.383 62.485 62.100 0.003 0.000 1.025 44 T CB 0.620 69.490 68.868 0.004 0.000 1.000 44 T HN -0.133 8.109 8.240 0.003 0.000 0.535 45 R N 0.584 121.086 120.500 0.004 0.000 2.651 45 R HA 0.122 4.465 4.340 0.005 0.000 0.278 45 R C -1.143 175.161 176.300 0.005 0.000 1.010 45 R CA 0.426 56.529 56.100 0.004 0.000 0.896 45 R CB 1.257 31.559 30.300 0.003 0.000 1.211 45 R HN 0.208 8.480 8.270 0.004 0.000 0.456 46 G N 3.293 112.097 108.800 0.007 0.000 4.137 46 G HA2 -0.133 3.832 3.960 0.007 0.000 0.194 46 G HA3 -0.133 3.833 3.960 0.009 0.000 0.194 46 G C -0.502 174.405 174.900 0.011 0.000 0.891 46 G CA 0.633 45.738 45.100 0.008 0.000 0.946 46 G HN 0.243 8.537 8.290 0.007 0.000 0.332 47 K N -0.524 119.884 120.400 0.013 0.000 9.641 47 K HA -0.399 3.932 4.320 0.019 0.000 0.509 47 K C -0.682 175.933 176.600 0.025 0.000 0.371 47 K CA 1.812 58.110 56.287 0.018 0.000 1.955 47 K CB -0.872 31.637 32.500 0.016 0.000 0.718 47 K HN -0.027 8.230 8.250 0.012 0.000 1.078 48 V N -4.252 115.677 119.914 0.024 0.000 6.358 48 V HA -0.389 3.747 4.120 0.027 0.000 0.310 48 V C -0.110 176.015 176.094 0.052 0.000 0.525 48 V CA 0.242 62.561 62.300 0.032 0.000 0.682 48 V CB -1.423 30.417 31.823 0.028 0.000 0.430 48 V HN 0.362 8.479 8.190 0.018 0.083 0.720 49 I N 2.440 123.040 120.570 0.050 0.000 3.269 49 I HA -0.371 3.860 4.170 0.102 0.000 0.290 49 I C -0.313 175.898 176.117 0.158 0.000 1.217 49 I CA 0.244 61.594 61.300 0.083 0.000 1.384 49 I CB -0.395 37.612 38.000 0.013 0.000 1.476 49 I HN 0.002 8.230 8.210 0.031 0.000 0.566 50 D N 10.432 130.957 120.400 0.209 0.000 1.390 50 D HA -0.337 4.366 4.640 0.105 0.000 0.331 50 D C 0.955 177.435 176.300 0.300 0.000 1.425 50 D CA 2.827 56.935 54.000 0.180 0.000 1.163 50 D CB 0.088 40.931 40.800 0.072 0.000 2.244 50 D HN -0.434 8.046 8.370 0.183 0.000 0.709 51 Y N -4.086 116.214 120.300 -0.000 0.000 4.656 51 Y HA -0.460 4.090 4.550 -0.000 0.000 0.221 51 Y C 0.919 176.819 175.900 -0.000 0.000 1.045 51 Y CA 1.270 59.370 58.100 -0.000 0.000 1.926 51 Y CB -1.881 36.579 38.460 -0.000 0.000 1.618 51 Y HN 0.369 8.577 8.280 -0.120 0.000 0.615 52 K N -4.870 115.594 120.400 0.106 0.000 3.599 52 K HA -0.627 3.721 4.320 0.046 0.000 0.317 52 K C 0.312 176.954 176.600 0.071 0.000 0.781 52 K CA 2.425 58.750 56.287 0.064 0.000 1.375 52 K CB -1.727 30.795 32.500 0.036 0.000 1.412 52 K HN 0.198 8.405 8.250 0.089 0.097 0.455 53 K N -3.741 116.718 120.400 0.097 0.000 2.127 53 K HA -0.387 3.962 4.320 0.049 0.000 0.208 53 K C 1.796 178.422 176.600 0.044 0.000 1.047 53 K CA 2.708 59.033 56.287 0.062 0.000 0.927 53 K CB -0.652 31.882 32.500 0.057 0.000 0.716 53 K HN 0.162 8.355 8.250 0.149 0.147 0.450 54 T N -0.881 113.705 114.554 0.054 0.000 2.951 54 T HA -0.168 4.197 4.350 0.025 0.000 0.268 54 T C 1.449 176.168 174.700 0.031 0.000 1.073 54 T CA 2.522 64.644 62.100 0.037 0.000 1.134 54 T CB -0.338 68.556 68.868 0.042 0.000 0.884 54 T HN -0.621 7.659 8.240 0.081 0.009 0.479 55 A N -0.673 122.168 122.820 0.035 0.000 2.121 55 A HA -0.132 4.201 4.320 0.022 0.000 0.218 55 A C 1.571 179.167 177.584 0.019 0.000 1.154 55 A CA 2.461 54.513 52.037 0.025 0.000 0.679 55 A CB -0.653 18.361 19.000 0.023 0.000 0.795 55 A HN 0.344 8.337 8.150 0.046 0.186 0.458 56 E N -1.742 118.471 120.200 0.021 0.000 2.134 56 E HA -0.132 4.226 4.350 0.013 0.000 0.194 56 E C 1.534 178.141 176.600 0.013 0.000 0.937 56 E CA 1.332 57.741 56.400 0.015 0.000 0.874 56 E CB 0.216 29.925 29.700 0.016 0.000 0.853 56 E HN -0.569 7.632 8.360 0.026 0.174 0.471 57 E N 0.330 120.538 120.200 0.013 0.000 2.284 57 E HA -0.342 4.012 4.350 0.007 0.000 0.200 57 E C 2.001 178.606 176.600 0.008 0.000 1.008 57 E CA 2.867 59.272 56.400 0.009 0.000 0.829 57 E CB 0.140 29.844 29.700 0.008 0.000 0.744 57 E HN -0.232 8.138 8.360 0.017 0.000 0.491 58 L N -2.456 118.773 121.223 0.011 0.000 2.265 58 L HA -0.026 4.391 4.340 0.008 -0.072 0.195 58 L C 1.017 177.892 176.870 0.008 0.000 1.083 58 L CA 2.108 56.954 54.840 0.009 0.000 0.798 58 L CB 0.431 42.497 42.059 0.012 0.000 0.989 58 L HN -0.567 7.692 8.230 0.013 -0.021 0.472 59 D N -2.655 117.750 120.400 0.009 0.000 2.417 59 D HA -0.200 4.444 4.640 0.007 0.000 0.240 59 D C 0.481 176.785 176.300 0.006 0.000 1.062 59 D CA 1.917 55.922 54.000 0.008 0.000 0.959 59 D CB -0.195 40.610 40.800 0.008 0.000 0.877 59 D HN -0.351 7.906 8.370 0.011 0.120 0.528 60 K N -2.971 117.433 120.400 0.006 0.000 2.868 60 K HA 0.003 4.326 4.320 0.005 0.000 0.197 60 K C 0.106 176.709 176.600 0.004 0.000 1.543 60 K CA 1.000 57.290 56.287 0.005 0.000 1.212 60 K CB 1.337 33.840 32.500 0.005 0.000 1.840 60 K HN -0.424 7.679 8.250 0.007 0.151 0.571 61 K N -0.825 119.578 120.400 0.004 0.000 2.054 61 K HA 0.012 4.334 4.320 0.003 0.000 0.207 61 K C -0.091 176.511 176.600 0.003 0.000 1.031 61 K CA 0.090 56.379 56.287 0.003 0.000 0.952 61 K CB 0.483 32.984 32.500 0.003 0.000 0.775 61 K HN -0.385 7.768 8.250 0.005 0.099 0.447 62 E N 0.000 120.202 120.200 0.004 0.000 0.000 62 E HA 0.000 4.353 4.350 0.004 0.000 0.000 62 E CA 0.000 56.402 56.400 0.004 0.000 0.000 62 E CB 0.000 29.703 29.700 0.005 0.000 0.000 62 E HN 0.000 8.260 8.360 0.005 0.102 0.000