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 1ztr_1_A DATA FIRST_RESID -1 DATA SEQUENCE GDEKRPRTAF SSEQLARAKR EFNENRYLTE RRRQQLSSEL GLNEAQIKIW DATA SEQUENCE FQNKRAKIRR S 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 3.943 3.960 -0.029 0.000 0.244 -1 G C 0.000 174.885 174.900 -0.024 0.000 0.946 -1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 0 D N 1.448 121.829 120.400 -0.032 0.000 2.440 0 D HA 0.089 4.716 4.640 -0.022 0.000 0.269 0 D C -0.792 175.496 176.300 -0.020 0.000 1.249 0 D CA -0.274 53.709 54.000 -0.027 0.000 1.055 0 D CB 1.296 42.074 40.800 -0.036 0.000 1.104 0 D HN -0.064 8.280 8.370 -0.043 0.000 0.561 1 E N -1.155 119.036 120.200 -0.015 0.000 4.017 1 E HA 0.180 4.525 4.350 -0.009 0.000 0.205 1 E C -1.312 175.285 176.600 -0.005 0.000 1.054 1 E CA -0.389 56.005 56.400 -0.009 0.000 1.398 1 E CB 0.796 30.492 29.700 -0.007 0.000 1.164 1 E HN -0.208 8.143 8.360 -0.015 0.000 0.445 2 K N -0.764 119.632 120.400 -0.006 0.000 2.938 2 K HA 0.103 4.426 4.320 0.005 0.000 0.222 2 K C -1.792 174.810 176.600 0.004 0.000 1.423 2 K CA 0.765 57.053 56.287 0.001 0.000 0.796 2 K CB -0.106 32.395 32.500 0.002 0.000 1.293 2 K HN -0.287 7.956 8.250 -0.012 0.000 0.501 3 R N 1.442 121.947 120.500 0.008 0.000 2.664 3 R HA 0.532 4.885 4.340 0.022 0.000 0.286 3 R C -1.685 174.646 176.300 0.052 0.000 0.967 3 R CA -1.949 54.164 56.100 0.021 0.000 0.933 3 R CB 0.043 30.341 30.300 -0.003 0.000 1.146 3 R HN 0.060 8.334 8.270 0.007 0.000 0.468 4 P HA 0.213 4.669 4.420 0.061 0.000 0.296 4 P C -1.386 175.970 177.300 0.092 0.000 1.295 4 P CA -0.680 62.473 63.100 0.088 0.000 0.754 4 P CB 1.493 33.260 31.700 0.111 0.000 1.311 5 R N -2.590 117.953 120.500 0.072 0.000 2.648 5 R HA 0.131 4.517 4.340 0.078 0.000 0.341 5 R C -0.464 175.860 176.300 0.040 0.000 1.154 5 R CA 0.142 56.278 56.100 0.060 0.000 1.228 5 R CB 0.797 31.120 30.300 0.039 0.000 1.311 5 R HN 0.280 8.586 8.270 0.060 0.000 0.659 6 T N -1.375 113.202 114.554 0.038 0.000 3.451 6 T HA 0.061 4.404 4.350 -0.013 0.000 0.201 6 T C 0.847 175.497 174.700 -0.084 0.000 0.965 6 T CA 0.121 62.211 62.100 -0.017 0.000 1.088 6 T CB 0.711 69.562 68.868 -0.028 0.000 1.251 6 T HN -0.570 7.716 8.240 0.076 0.000 0.325 7 A N 1.215 123.912 122.820 -0.204 0.000 2.015 7 A HA -0.040 4.027 4.320 -0.423 0.000 0.219 7 A C -0.946 176.269 177.584 -0.614 0.000 1.163 7 A CA 1.458 53.146 52.037 -0.583 0.000 0.646 7 A CB -0.220 18.171 19.000 -1.015 0.000 0.806 7 A HN -0.091 7.974 8.150 -0.143 0.000 0.448 8 F N -7.247 112.709 119.950 0.009 0.000 2.831 8 F HA 0.040 4.572 4.527 0.009 0.000 0.310 8 F C -1.730 174.075 175.800 0.009 0.000 0.977 8 F CA -2.159 55.847 58.000 0.010 0.000 1.181 8 F CB -0.091 38.917 39.000 0.013 0.000 1.460 8 F HN -0.730 7.648 8.300 0.176 0.028 0.723 9 S N 1.695 117.527 115.700 0.220 0.000 2.667 9 S HA 0.089 4.821 4.470 0.130 -0.183 0.251 9 S C 0.255 174.892 174.600 0.063 0.000 1.075 9 S CA -0.246 58.026 58.200 0.121 0.000 1.130 9 S CB 0.285 63.532 63.200 0.080 0.000 0.795 9 S HN 0.077 8.496 8.310 0.182 0.000 0.462 10 S N -1.404 114.319 115.700 0.038 0.000 1.646 10 S HA -0.320 4.102 4.470 -0.080 0.000 0.244 10 S C 0.746 175.349 174.600 0.006 0.000 0.878 10 S CA 2.239 60.427 58.200 -0.019 0.000 1.313 10 S CB -0.984 62.206 63.200 -0.018 0.000 1.591 10 S HN -0.267 7.969 8.310 0.070 0.116 0.522 11 E N 0.280 120.503 120.200 0.038 0.000 2.110 11 E HA -0.312 4.049 4.350 0.019 0.000 0.193 11 E C 1.795 178.426 176.600 0.051 0.000 0.988 11 E CA 3.778 60.200 56.400 0.036 0.000 0.804 11 E CB -0.431 29.293 29.700 0.041 0.000 0.745 11 E HN 0.397 8.662 8.360 0.052 0.126 0.458 12 Q N -2.638 117.221 119.800 0.098 0.000 2.212 12 Q HA -0.163 4.236 4.340 0.099 0.000 0.199 12 Q C 1.738 177.798 176.000 0.101 0.000 0.950 12 Q CA 2.914 58.797 55.803 0.134 0.000 0.863 12 Q CB -0.497 28.391 28.738 0.250 0.000 0.944 12 Q HN 0.347 8.676 8.270 0.125 0.016 0.465 13 L N -1.607 119.630 121.223 0.023 0.000 2.156 13 L HA -0.135 4.169 4.340 -0.059 0.000 0.208 13 L C 1.851 178.707 176.870 -0.023 0.000 1.095 13 L CA 2.433 57.232 54.840 -0.067 0.000 0.770 13 L CB -0.646 41.293 42.059 -0.200 0.000 0.914 13 L HN -0.362 7.782 8.230 0.023 0.100 0.439 14 A N -2.066 120.745 122.820 -0.016 0.000 1.968 14 A HA -0.321 3.982 4.320 -0.029 0.000 0.217 14 A C 1.631 179.199 177.584 -0.027 0.000 1.169 14 A CA 2.747 54.771 52.037 -0.023 0.000 0.638 14 A CB -0.658 18.329 19.000 -0.022 0.000 0.812 14 A HN 0.533 8.558 8.150 -0.009 0.119 0.446 15 R N -2.002 118.498 120.500 -0.001 0.000 2.092 15 R HA -0.319 4.008 4.340 -0.022 0.000 0.231 15 R C 1.877 178.177 176.300 0.001 0.000 1.119 15 R CA 2.981 59.081 56.100 -0.001 0.000 0.970 15 R CB -0.110 30.207 30.300 0.028 0.000 0.864 15 R HN -0.544 7.616 8.270 0.016 0.119 0.440 16 A N -1.651 121.193 122.820 0.040 0.000 1.978 16 A HA -0.247 4.140 4.320 0.112 0.000 0.220 16 A C 2.018 179.662 177.584 0.099 0.000 1.170 16 A CA 3.266 55.363 52.037 0.100 0.000 0.636 16 A CB -0.857 18.219 19.000 0.126 0.000 0.810 16 A HN -0.337 7.824 8.150 0.044 0.015 0.448 17 K N -1.507 118.861 120.400 -0.053 0.000 1.991 17 K HA -0.206 3.782 4.320 -0.553 0.000 0.207 17 K C 2.139 178.274 176.600 -0.775 0.000 1.045 17 K CA 2.718 58.740 56.287 -0.441 0.000 0.937 17 K CB -0.313 32.061 32.500 -0.210 0.000 0.720 17 K HN -0.740 7.374 8.250 -0.028 0.119 0.438 18 R N -0.480 119.805 120.500 -0.359 0.000 2.159 18 R HA -0.333 3.824 4.340 -0.305 0.000 0.237 18 R C 2.728 178.904 176.300 -0.207 0.000 1.131 18 R CA 3.074 59.015 56.100 -0.264 0.000 0.982 18 R CB -0.374 29.848 30.300 -0.131 0.000 0.868 18 R HN -0.484 7.651 8.270 -0.225 0.000 0.453 19 E N -2.155 117.957 120.200 -0.146 0.000 2.051 19 E HA -0.229 4.229 4.350 -0.002 -0.109 0.192 19 E C 2.099 178.715 176.600 0.026 0.000 0.991 19 E CA 2.719 59.106 56.400 -0.021 0.000 0.799 19 E CB -0.298 29.432 29.700 0.050 0.000 0.748 19 E HN 0.336 8.393 8.360 -0.145 0.216 0.449 20 F N -4.343 115.630 119.950 0.040 0.000 2.416 20 F HA 0.274 5.144 4.527 0.028 -0.326 0.296 20 F C 1.638 177.475 175.800 0.061 0.000 1.099 20 F CA -0.346 57.675 58.000 0.035 0.000 1.427 20 F CB -0.324 38.689 39.000 0.021 0.000 1.079 20 F HN -0.883 7.258 8.300 -0.136 0.077 0.536 21 N N 1.218 119.615 118.700 -0.505 0.000 2.258 21 N HA -0.356 4.351 4.740 -0.055 0.000 0.187 21 N C 1.429 177.034 175.510 0.158 0.000 1.012 21 N CA 3.803 56.724 53.050 -0.214 0.000 0.870 21 N CB -0.160 38.114 38.487 -0.356 0.000 0.977 21 N HN 0.579 8.201 8.380 -0.905 0.214 0.434 22 E N -4.991 115.276 120.200 0.112 0.000 2.419 22 E HA 0.052 4.617 4.350 0.357 0.000 0.190 22 E C -0.855 175.795 176.600 0.084 0.000 1.040 22 E CA -0.150 56.356 56.400 0.177 0.000 0.900 22 E CB 0.101 29.865 29.700 0.107 0.000 1.054 22 E HN -0.666 7.667 8.360 0.018 0.038 0.462 23 N N -3.829 114.920 118.700 0.082 0.000 2.393 23 N HA 0.092 4.721 4.740 -0.184 0.000 0.256 23 N C -1.197 174.309 175.510 -0.007 0.000 1.449 23 N CA 0.146 53.173 53.050 -0.038 0.000 0.887 23 N CB 0.663 39.159 38.487 0.014 0.000 1.374 23 N HN 0.267 8.544 8.380 0.179 0.210 0.503 24 R N -1.209 119.348 120.500 0.095 0.000 2.444 24 R HA 0.098 4.466 4.340 0.046 0.000 0.201 24 R C -0.140 176.221 176.300 0.102 0.000 0.861 24 R CA 1.264 57.454 56.100 0.150 0.000 1.034 24 R CB 1.232 31.788 30.300 0.427 0.000 1.347 24 R HN -0.402 7.954 8.270 0.142 0.000 0.659 25 Y N -2.798 117.517 120.300 0.026 0.000 2.422 25 Y HA 0.015 4.569 4.550 0.008 0.000 0.291 25 Y C 1.275 177.168 175.900 -0.012 0.000 1.144 25 Y CA 0.100 58.206 58.100 0.010 0.000 1.208 25 Y CB 0.453 38.926 38.460 0.023 0.000 1.195 25 Y HN -0.524 7.931 8.280 0.292 0.000 0.535 26 L N -2.439 117.962 121.223 -1.369 0.000 2.197 26 L HA -0.432 3.555 4.340 -0.673 -0.050 0.215 26 L C 1.808 178.456 176.870 -0.371 0.000 1.095 26 L CA 3.671 58.003 54.840 -0.846 0.000 0.764 26 L CB -1.779 39.824 42.059 -0.760 0.000 0.897 26 L HN -0.034 6.865 8.230 -2.219 0.000 0.436 27 T N -6.095 108.237 114.554 -0.370 0.000 2.897 27 T HA -0.412 3.728 4.350 -0.350 0.000 0.271 27 T C 0.681 175.302 174.700 -0.132 0.000 1.084 27 T CA 2.722 64.652 62.100 -0.284 0.000 1.123 27 T CB -0.136 68.565 68.868 -0.278 0.000 0.865 27 T HN -0.548 7.403 8.240 -0.420 0.037 0.496 28 E N -1.665 118.480 120.200 -0.091 0.000 2.676 28 E HA 0.101 4.442 4.350 -0.015 0.000 0.222 28 E C -0.640 175.970 176.600 0.016 0.000 0.968 28 E CA -0.431 55.957 56.400 -0.020 0.000 1.090 28 E CB 1.170 30.871 29.700 0.002 0.000 1.066 28 E HN 0.265 8.356 8.360 -0.123 0.195 0.496 29 R N -1.278 119.219 120.500 -0.006 0.000 2.144 29 R HA 0.073 4.465 4.340 0.087 0.000 0.195 29 R C 1.020 177.345 176.300 0.041 0.000 1.077 29 R CA 1.961 58.097 56.100 0.060 0.000 1.120 29 R CB 2.033 32.443 30.300 0.184 0.000 1.060 29 R HN -0.438 7.602 8.270 -0.090 0.176 0.520 30 R N -2.976 117.521 120.500 -0.006 0.000 2.446 30 R HA 0.328 4.702 4.340 0.057 0.000 0.254 30 R C 1.041 177.400 176.300 0.098 0.000 0.918 30 R CA 0.009 56.134 56.100 0.042 0.000 1.069 30 R CB 0.865 31.186 30.300 0.036 0.000 1.194 30 R HN -0.103 7.975 8.270 -0.091 0.138 0.534 31 R N 1.728 122.279 120.500 0.087 0.000 2.139 31 R HA -0.458 4.115 4.340 0.389 0.000 0.243 31 R C 1.599 178.029 176.300 0.217 0.000 1.145 31 R CA 4.288 60.509 56.100 0.201 0.000 0.976 31 R CB -0.389 29.953 30.300 0.070 0.000 0.866 31 R HN 0.552 8.737 8.270 0.003 0.087 0.449 32 Q N -3.303 116.572 119.800 0.125 0.000 2.230 32 Q HA -0.255 4.158 4.340 0.121 0.000 0.202 32 Q C 1.845 177.909 176.000 0.108 0.000 0.963 32 Q CA 2.838 58.707 55.803 0.108 0.000 0.866 32 Q CB -0.875 27.904 28.738 0.069 0.000 0.931 32 Q HN 0.459 8.760 8.270 0.088 0.022 0.452 33 Q N 1.258 121.116 119.800 0.097 0.000 2.123 33 Q HA -0.221 4.150 4.340 0.052 0.000 0.199 33 Q C 2.308 178.341 176.000 0.055 0.000 0.966 33 Q CA 2.445 58.287 55.803 0.065 0.000 0.845 33 Q CB -0.811 27.956 28.738 0.049 0.000 0.907 33 Q HN -0.271 7.906 8.270 0.099 0.152 0.439 34 L N 0.446 121.727 121.223 0.097 0.000 1.993 34 L HA -0.335 3.915 4.340 -0.151 0.000 0.206 34 L C 2.040 178.964 176.870 0.090 0.000 1.074 34 L CA 3.221 58.048 54.840 -0.021 0.000 0.746 34 L CB -0.151 41.890 42.059 -0.029 0.000 0.896 34 L HN 0.184 8.513 8.230 0.164 0.000 0.435 35 S N -2.396 113.562 115.700 0.431 0.000 2.423 35 S HA -0.438 4.396 4.470 0.605 0.000 0.238 35 S C 2.380 177.091 174.600 0.186 0.000 1.028 35 S CA 3.634 62.081 58.200 0.412 0.000 1.000 35 S CB -0.469 62.916 63.200 0.308 0.000 0.797 35 S HN -0.132 8.495 8.310 0.528 0.000 0.487 36 S N 0.910 116.680 115.700 0.117 0.000 2.357 36 S HA -0.199 4.311 4.470 0.067 0.000 0.221 36 S C 1.088 175.707 174.600 0.031 0.000 1.031 36 S CA 3.574 61.812 58.200 0.064 0.000 0.982 36 S CB 0.171 63.401 63.200 0.049 0.000 0.853 36 S HN -0.558 7.697 8.310 0.126 0.131 0.458 37 E N -0.350 119.850 120.200 -0.000 0.000 2.435 37 E HA -0.074 4.263 4.350 -0.021 0.000 0.195 37 E C 1.074 177.636 176.600 -0.063 0.000 1.029 37 E CA 0.959 57.337 56.400 -0.038 0.000 0.865 37 E CB 0.287 29.948 29.700 -0.064 0.000 0.833 37 E HN -0.719 7.568 8.360 -0.000 0.073 0.510 38 L N -2.461 118.731 121.223 -0.051 0.000 2.307 38 L HA 0.122 4.387 4.340 -0.126 0.000 0.211 38 L C 1.078 177.976 176.870 0.046 0.000 1.099 38 L CA 0.299 55.109 54.840 -0.051 0.000 0.816 38 L CB 0.545 42.584 42.059 -0.033 0.000 0.952 38 L HN 0.200 8.181 8.230 -0.007 0.244 0.455 39 G N 0.660 109.502 108.800 0.070 0.000 2.374 39 G HA2 -0.299 3.699 3.960 0.063 0.000 0.289 39 G HA3 -0.299 3.686 3.960 0.042 0.000 0.289 39 G C -0.739 174.215 174.900 0.089 0.000 1.004 39 G CA 0.897 46.036 45.100 0.066 0.000 1.292 39 G HN -0.397 7.937 8.290 0.072 0.000 0.502 40 L N -3.713 117.584 121.223 0.124 0.000 2.741 40 L HA 0.546 4.933 4.340 0.078 0.000 0.256 40 L C -2.208 174.713 176.870 0.085 0.000 1.084 40 L CA -1.729 53.179 54.840 0.113 0.000 1.021 40 L CB 1.396 43.558 42.059 0.171 0.000 1.588 40 L HN -0.624 7.691 8.230 0.141 0.000 0.368 41 N N -3.303 115.424 118.700 0.045 0.000 2.890 41 N HA 0.218 4.972 4.740 0.023 0.000 0.317 41 N C 1.127 176.607 175.510 -0.051 0.000 1.355 41 N CA -1.573 51.481 53.050 0.007 0.000 0.803 41 N CB 1.640 40.126 38.487 -0.001 0.000 1.465 41 N HN -0.183 8.221 8.380 0.040 0.000 0.591 42 E N 0.548 120.712 120.200 -0.059 0.000 2.267 42 E HA -0.276 3.993 4.350 -0.136 0.000 0.197 42 E C 1.205 177.724 176.600 -0.135 0.000 0.998 42 E CA 3.248 59.587 56.400 -0.101 0.000 0.830 42 E CB -0.123 29.539 29.700 -0.063 0.000 0.751 42 E HN 0.564 8.904 8.360 -0.034 0.000 0.491 43 A N -2.830 119.931 122.820 -0.098 0.000 2.239 43 A HA -0.069 4.197 4.320 -0.090 0.000 0.209 43 A C 0.844 178.348 177.584 -0.133 0.000 1.171 43 A CA 2.052 54.033 52.037 -0.093 0.000 0.768 43 A CB -0.741 18.228 19.000 -0.052 0.000 0.790 43 A HN 0.048 8.118 8.150 -0.068 0.040 0.478 44 Q N -4.383 115.296 119.800 -0.201 0.000 2.342 44 Q HA 0.132 4.358 4.340 -0.190 0.000 0.261 44 Q C 1.769 177.257 176.000 -0.853 0.000 0.841 44 Q CA 0.773 56.422 55.803 -0.257 0.000 0.969 44 Q CB 1.094 29.826 28.738 -0.011 0.000 1.136 44 Q HN -0.228 7.729 8.270 -0.198 0.194 0.528 45 I N 0.912 120.881 120.570 -1.002 0.000 2.099 45 I HA -0.521 1.069 4.170 -4.301 0.000 0.239 45 I C 1.901 177.236 176.117 -1.303 0.000 1.066 45 I CA 2.940 63.111 61.300 -1.881 0.000 1.324 45 I CB -0.955 36.603 38.000 -0.736 0.000 1.037 45 I HN -0.261 7.526 8.210 -0.550 0.093 0.401 46 K N -0.174 119.981 120.400 -0.408 0.000 2.211 46 K HA -0.331 4.261 4.320 0.453 0.000 0.204 46 K C 2.305 178.791 176.600 -0.189 0.000 1.047 46 K CA 3.175 59.441 56.287 -0.035 0.000 0.935 46 K CB -0.858 31.623 32.500 -0.032 0.000 0.728 46 K HN -0.738 7.303 8.250 -0.349 0.000 0.452 47 I N -1.248 119.094 120.570 -0.380 0.000 2.335 47 I HA -0.370 3.737 4.170 -0.105 0.000 0.251 47 I C 1.736 177.767 176.117 -0.143 0.000 1.129 47 I CA 3.407 64.578 61.300 -0.215 0.000 1.402 47 I CB -0.518 37.390 38.000 -0.154 0.000 1.069 47 I HN -0.137 7.634 8.210 -0.495 0.143 0.424 48 W N -1.425 119.635 121.300 -0.400 0.000 2.381 48 W HA -0.314 4.167 4.660 -0.298 0.000 0.321 48 W C 2.500 178.784 176.519 -0.393 0.000 1.196 48 W CA 2.091 59.133 57.345 -0.505 0.000 1.304 48 W CB -1.722 27.234 29.460 -0.839 0.000 1.166 48 W HN -0.219 7.167 8.180 -1.097 0.136 0.473 49 F N -2.459 117.624 119.950 0.221 0.000 2.269 49 F HA -0.414 4.195 4.527 0.136 0.000 0.301 49 F C 2.386 178.223 175.800 0.062 0.000 1.082 49 F CA 2.753 60.824 58.000 0.118 0.000 1.360 49 F CB -1.472 37.571 39.000 0.072 0.000 1.041 49 F HN -0.813 6.548 8.300 -1.566 0.000 0.512 50 Q N -0.579 119.316 119.800 0.158 0.000 2.170 50 Q HA -0.322 4.085 4.340 0.113 0.000 0.203 50 Q C 1.863 177.906 176.000 0.072 0.000 0.976 50 Q CA 3.304 59.164 55.803 0.095 0.000 0.858 50 Q CB -0.481 28.280 28.738 0.038 0.000 0.907 50 Q HN 0.519 8.706 8.270 0.081 0.132 0.433 51 N N -2.349 116.388 118.700 0.062 0.000 2.395 51 N HA -0.061 4.706 4.740 0.045 0.000 0.175 51 N C 1.489 177.038 175.510 0.065 0.000 1.029 51 N CA 2.449 55.530 53.050 0.053 0.000 0.897 51 N CB 0.587 39.099 38.487 0.042 0.000 0.991 51 N HN -0.457 7.820 8.380 0.054 0.135 0.441 52 K N 1.010 121.465 120.400 0.092 0.000 2.228 52 K HA -0.138 4.227 4.320 0.074 0.000 0.202 52 K C 1.922 178.583 176.600 0.102 0.000 1.051 52 K CA 2.076 58.423 56.287 0.100 0.000 0.960 52 K CB 0.003 32.587 32.500 0.140 0.000 0.743 52 K HN -0.211 7.998 8.250 0.107 0.105 0.458 53 R N -3.353 117.215 120.500 0.113 0.000 2.127 53 R HA -0.301 4.101 4.340 0.105 0.000 0.238 53 R C 1.508 177.851 176.300 0.072 0.000 1.134 53 R CA 2.793 58.952 56.100 0.098 0.000 0.975 53 R CB 0.091 30.449 30.300 0.097 0.000 0.865 53 R HN 0.158 8.383 8.270 0.126 0.120 0.447 54 A N -2.830 120.027 122.820 0.061 0.000 1.871 54 A HA -0.081 4.266 4.320 0.045 0.000 0.211 54 A C 0.029 177.639 177.584 0.042 0.000 1.207 54 A CA 0.303 52.368 52.037 0.047 0.000 0.620 54 A CB 0.994 20.017 19.000 0.039 0.000 0.860 54 A HN -0.674 7.490 8.150 0.064 0.025 0.450 55 K N -1.926 118.500 120.400 0.043 0.000 3.069 55 K HA -0.299 4.042 4.320 0.035 0.000 0.267 55 K C -0.640 175.977 176.600 0.028 0.000 1.082 55 K CA 0.702 57.011 56.287 0.036 0.000 0.782 55 K CB -1.496 31.028 32.500 0.040 0.000 1.230 55 K HN -0.435 7.843 8.250 0.046 0.000 0.488 56 I N -5.336 115.249 120.570 0.025 0.000 6.333 56 I HA -0.250 3.931 4.170 0.019 0.000 0.126 56 I C -0.578 175.551 176.117 0.020 0.000 1.824 56 I CA 1.175 62.487 61.300 0.020 0.000 2.037 56 I CB -1.211 36.799 38.000 0.016 0.000 3.472 56 I HN 0.295 8.497 8.210 0.028 0.025 0.169 57 R N 1.325 121.838 120.500 0.021 0.000 3.071 57 R HA 0.058 4.409 4.340 0.017 0.000 0.138 57 R C -0.943 175.368 176.300 0.019 0.000 0.826 57 R CA 0.028 56.140 56.100 0.020 0.000 1.659 57 R CB 1.054 31.369 30.300 0.024 0.000 1.678 57 R HN -0.197 8.087 8.270 0.022 0.000 0.514 58 R N -0.898 119.615 120.500 0.021 0.000 3.184 58 R HA -0.233 4.120 4.340 0.022 0.000 0.242 58 R C -1.563 174.747 176.300 0.017 0.000 0.907 58 R CA 0.885 56.997 56.100 0.019 0.000 0.618 58 R CB -1.397 28.913 30.300 0.016 0.000 1.016 58 R HN -0.046 8.238 8.270 0.024 0.000 0.469 59 S N 0.000 115.712 115.700 0.020 0.000 2.498 59 S HA 0.000 4.478 4.470 0.013 0.000 0.327 59 S CA 0.000 58.210 58.200 0.017 0.000 1.107 59 S CB 0.000 63.209 63.200 0.015 0.000 0.593 59 S HN 0.000 8.326 8.310 0.023 -0.002 0.517