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 1mkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKKDKVKKGG PGSEcAEWAW GPcTPSSKDc GVGFREGTcG AQTQRIRcRV DATA SEQUENCE PcNWKKEFG 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 K HA 0.000 4.322 4.320 0.003 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 K N 1.191 121.593 120.400 0.003 0.000 2.664 2 K HA 0.178 4.499 4.320 0.002 0.000 0.234 2 K C -0.502 176.102 176.600 0.006 0.000 0.980 2 K CA 0.605 56.894 56.287 0.003 0.000 0.996 2 K CB 0.634 33.134 32.500 0.001 0.000 1.190 2 K HN -0.164 8.088 8.250 0.004 0.000 0.479 3 K N 5.916 126.322 120.400 0.009 0.000 3.173 3 K HA 0.016 4.344 4.320 0.014 0.000 0.255 3 K C -0.917 175.694 176.600 0.017 0.000 1.235 3 K CA -0.544 55.752 56.287 0.015 0.000 1.250 3 K CB -0.965 31.547 32.500 0.019 0.000 1.382 3 K HN 0.464 8.719 8.250 0.009 0.000 0.421 4 D N 0.037 120.442 120.400 0.009 0.000 2.692 4 D HA -0.329 4.307 4.640 -0.006 0.000 0.233 4 D C -1.073 175.226 176.300 -0.001 0.000 1.172 4 D CA 1.073 55.074 54.000 0.003 0.000 0.636 4 D CB -0.679 40.128 40.800 0.012 0.000 1.028 4 D HN -0.381 7.902 8.370 0.006 0.091 0.419 5 K N -4.556 115.843 120.400 -0.002 0.000 2.166 5 K HA -0.272 4.067 4.320 0.032 0.000 0.258 5 K C 0.017 176.583 176.600 -0.057 0.000 1.207 5 K CA 0.636 56.923 56.287 0.000 0.000 1.227 5 K CB -1.209 31.291 32.500 -0.001 0.000 0.872 5 K HN -0.157 8.090 8.250 -0.001 0.002 0.426 6 V N 2.019 121.887 119.914 -0.076 0.000 3.041 6 V HA -0.204 3.729 4.120 -0.312 0.000 0.260 6 V C -0.954 174.718 176.094 -0.704 0.000 1.105 6 V CA -0.286 61.803 62.300 -0.352 0.000 1.125 6 V CB 0.572 32.215 31.823 -0.300 0.000 0.730 6 V HN -0.009 8.193 8.190 0.020 0.000 0.479 7 K N 0.374 120.704 120.400 -0.117 0.000 2.312 7 K HA -0.080 4.431 4.320 0.317 0.000 0.287 7 K C -0.650 175.958 176.600 0.013 0.000 1.062 7 K CA -0.456 55.951 56.287 0.201 0.000 0.934 7 K CB -0.118 32.628 32.500 0.409 0.000 1.027 7 K HN -0.481 7.754 8.250 0.059 0.051 0.478 8 K N 2.371 122.764 120.400 -0.012 0.000 5.288 8 K HA -0.383 3.919 4.320 -0.030 0.000 0.571 8 K C -1.199 175.363 176.600 -0.064 0.000 2.580 8 K CA 0.967 57.238 56.287 -0.026 0.000 2.030 8 K CB -0.734 31.773 32.500 0.012 0.000 2.497 8 K HN 0.047 8.309 8.250 0.020 0.000 0.162 9 G N -1.323 107.445 108.800 -0.055 0.000 2.935 9 G HA2 -0.116 3.823 3.960 -0.036 0.000 0.213 9 G HA3 -0.116 3.805 3.960 -0.065 0.000 0.213 9 G C -1.476 173.396 174.900 -0.047 0.000 0.984 9 G CA -0.130 44.940 45.100 -0.052 0.000 0.790 9 G HN 0.340 8.603 8.290 -0.045 0.000 0.538 10 G N -0.380 108.389 108.800 -0.052 0.000 2.633 10 G HA2 0.217 4.159 3.960 -0.030 0.000 0.299 10 G HA3 0.217 4.156 3.960 -0.035 0.000 0.299 10 G C -2.206 172.667 174.900 -0.044 0.000 1.501 10 G CA -0.321 44.755 45.100 -0.039 0.000 0.887 10 G HN -0.509 7.744 8.290 -0.062 0.000 0.561 11 P HA 0.136 4.519 4.420 -0.061 0.000 0.196 11 P C -0.329 176.946 177.300 -0.042 0.000 1.151 11 P CA -0.174 62.899 63.100 -0.046 0.000 0.857 11 P CB 0.642 32.321 31.700 -0.035 0.000 0.703 12 G N -0.079 108.711 108.800 -0.018 0.000 3.038 12 G HA2 -0.152 3.825 3.960 0.029 0.000 0.241 12 G HA3 -0.152 3.953 3.960 0.026 -0.130 0.241 12 G C -1.481 173.411 174.900 -0.013 0.000 0.968 12 G CA -0.354 44.752 45.100 0.010 0.000 0.949 12 G HN -0.178 8.104 8.290 -0.014 0.000 0.394 13 S N 0.437 116.139 115.700 0.003 0.000 2.561 13 S HA 0.216 4.649 4.470 -0.061 0.000 0.303 13 S C -1.069 173.572 174.600 0.068 0.000 1.110 13 S CA -0.476 57.717 58.200 -0.011 0.000 1.034 13 S CB 1.802 64.978 63.200 -0.039 0.000 1.010 13 S HN -0.154 8.168 8.310 0.019 0.000 0.482 14 E N 3.892 124.173 120.200 0.134 0.000 2.401 14 E HA 0.020 4.465 4.350 0.158 0.000 0.283 14 E C -2.146 174.674 176.600 0.367 0.000 1.053 14 E CA 0.675 57.207 56.400 0.220 0.000 0.842 14 E CB 1.832 31.680 29.700 0.246 0.000 1.222 14 E HN -0.001 8.428 8.360 0.115 0.000 0.429 15 c N 2.142 120.923 118.600 0.302 0.000 3.234 15 c HA -0.253 4.461 4.570 0.240 0.000 0.291 15 c C 1.291 175.622 174.090 0.401 0.000 1.089 15 c CA -0.517 56.024 56.329 0.353 0.000 2.493 15 c CB -1.388 41.409 42.510 0.478 0.000 1.512 15 c HN 0.311 8.669 8.230 0.213 0.000 0.495 16 A N 2.710 125.680 122.820 0.250 0.000 1.869 16 A HA -0.332 4.086 4.320 0.163 0.000 0.218 16 A C 0.750 178.521 177.584 0.312 0.000 1.203 16 A CA 2.529 54.691 52.037 0.208 0.000 0.638 16 A CB -0.208 18.863 19.000 0.118 0.000 0.831 16 A HN 0.296 8.558 8.150 0.187 0.000 0.450 17 E N -2.389 117.976 120.200 0.274 0.000 1.983 17 E HA -0.224 4.277 4.350 0.252 0.000 0.208 17 E C -0.520 176.376 176.600 0.494 0.000 1.006 17 E CA 0.756 57.329 56.400 0.288 0.000 0.872 17 E CB 0.283 30.091 29.700 0.180 0.000 0.806 17 E HN -0.145 8.342 8.360 0.213 0.000 0.510 18 W N -2.674 118.685 121.300 0.098 0.000 3.078 18 W HA -0.346 4.297 4.660 -0.121 -0.056 0.451 18 W C -1.739 174.687 176.519 -0.154 0.000 1.860 18 W CA -0.232 57.068 57.345 -0.075 0.000 0.459 18 W CB -0.845 28.571 29.460 -0.074 0.000 2.859 18 W HN -0.432 7.910 8.180 0.270 0.000 0.416 19 A N 6.206 128.880 122.820 -0.244 0.000 2.729 19 A HA -0.200 4.161 4.320 0.069 0.000 0.291 19 A C -1.627 176.069 177.584 0.186 0.000 1.574 19 A CA 0.377 52.375 52.037 -0.064 0.000 1.194 19 A CB -0.848 18.012 19.000 -0.233 0.000 1.047 19 A HN 0.330 8.149 8.150 -0.551 0.000 0.578 20 W N 4.376 125.975 121.300 0.497 0.000 2.288 20 W HA 0.076 5.084 4.660 0.579 0.000 0.325 20 W C 0.075 176.716 176.519 0.203 0.000 1.019 20 W CA -1.484 56.099 57.345 0.397 0.000 1.403 20 W CB 1.665 31.216 29.460 0.153 0.000 1.226 20 W HN 0.009 8.504 8.180 0.527 0.000 0.391 21 G N 4.421 113.476 108.800 0.424 0.000 2.732 21 G HA2 -0.027 4.056 3.960 0.205 0.000 0.244 21 G HA3 -0.027 4.128 3.960 0.230 -0.057 0.244 21 G C -1.394 173.660 174.900 0.258 0.000 1.226 21 G CA -0.875 44.386 45.100 0.269 0.000 0.860 21 G HN -0.085 8.362 8.290 0.417 0.093 0.583 22 P HA 0.056 4.529 4.420 0.089 0.000 0.275 22 P C -0.024 177.312 177.300 0.060 0.000 1.270 22 P CA -0.710 62.445 63.100 0.092 0.000 0.791 22 P CB 0.794 32.527 31.700 0.055 0.000 1.089 23 c N -1.718 116.874 118.600 -0.013 0.000 2.553 23 c HA 0.191 4.900 4.570 -0.108 -0.204 0.345 23 c C 0.266 174.254 174.090 -0.170 0.000 1.369 23 c CA -0.382 55.878 56.329 -0.114 0.000 2.447 23 c CB 0.699 43.124 42.510 -0.142 0.000 2.358 23 c HN 0.332 8.553 8.230 -0.015 0.000 0.676 24 T N 0.735 115.070 114.554 -0.366 0.000 3.193 24 T HA 0.254 4.504 4.350 -0.167 0.000 0.332 24 T C -2.495 171.956 174.700 -0.415 0.000 1.208 24 T CA -1.525 60.397 62.100 -0.298 0.000 1.080 24 T CB 1.608 70.357 68.868 -0.200 0.000 1.180 24 T HN -0.095 7.786 8.240 -0.598 0.000 0.469 25 P HA 0.308 4.770 4.420 -0.188 -0.154 0.244 25 P C 0.039 177.288 177.300 -0.085 0.000 1.769 25 P CA -0.972 62.038 63.100 -0.150 0.000 1.102 25 P CB -0.929 30.731 31.700 -0.068 0.000 1.937 26 S N 1.723 117.373 115.700 -0.083 0.000 2.441 26 S HA -0.329 4.193 4.470 0.088 0.000 0.242 26 S C 0.202 174.843 174.600 0.069 0.000 1.018 26 S CA 2.359 60.614 58.200 0.092 0.000 0.988 26 S CB 0.307 63.712 63.200 0.342 0.000 0.778 26 S HN 0.241 8.363 8.310 -0.259 0.033 0.498 27 S N 0.784 116.507 115.700 0.039 0.000 3.152 27 S HA 0.133 4.622 4.470 0.031 0.000 0.173 27 S C 0.053 174.652 174.600 -0.000 0.000 0.751 27 S CA 0.119 58.335 58.200 0.026 0.000 0.933 27 S CB 0.669 63.889 63.200 0.033 0.000 0.877 27 S HN 0.050 8.320 8.310 0.019 0.052 0.766 28 K N 1.188 121.581 120.400 -0.011 0.000 2.764 28 K HA -0.112 4.186 4.320 -0.037 0.000 0.324 28 K C -0.404 176.179 176.600 -0.028 0.000 1.041 28 K CA 1.279 57.547 56.287 -0.030 0.000 1.188 28 K CB 0.257 32.735 32.500 -0.036 0.000 1.312 28 K HN -0.245 8.002 8.250 -0.005 0.000 0.525 29 D N -3.992 116.390 120.400 -0.029 0.000 2.620 29 D HA 0.237 4.877 4.640 0.001 0.000 0.260 29 D C -0.587 175.717 176.300 0.006 0.000 1.367 29 D CA -0.113 53.887 54.000 -0.000 0.000 0.805 29 D CB 0.481 41.297 40.800 0.026 0.000 1.096 29 D HN 0.300 8.647 8.370 -0.038 0.000 0.488 30 c N -5.420 113.168 118.600 -0.020 0.000 3.491 30 c HA 0.063 4.613 4.570 -0.034 0.000 0.172 30 c C -0.223 173.848 174.090 -0.032 0.000 4.070 30 c CA -0.415 55.901 56.329 -0.022 0.000 1.004 30 c CB 0.485 42.999 42.510 0.007 0.000 3.484 30 c HN -0.544 7.668 8.230 -0.029 0.000 0.513 31 G N 2.741 111.529 108.800 -0.021 0.000 2.812 31 G HA2 -0.477 3.474 3.960 -0.015 0.000 0.366 31 G HA3 -0.477 3.473 3.960 -0.016 0.000 0.366 31 G C -0.439 174.449 174.900 -0.020 0.000 1.183 31 G CA 2.104 47.193 45.100 -0.018 0.000 1.076 31 G HN 0.140 8.421 8.290 -0.014 0.000 0.750 32 V N 3.956 123.860 119.914 -0.016 0.000 2.532 32 V HA 0.301 4.417 4.120 -0.007 0.000 0.295 32 V C -1.096 174.957 176.094 -0.067 0.000 1.041 32 V CA -0.530 61.767 62.300 -0.006 0.000 0.926 32 V CB 1.851 33.703 31.823 0.047 0.000 0.992 32 V HN -0.220 7.963 8.190 -0.012 0.000 0.457 33 G N 5.564 114.299 108.800 -0.107 0.000 2.267 33 G HA2 0.299 4.074 3.960 -0.558 0.000 0.285 33 G HA3 0.299 4.105 3.960 -0.256 0.000 0.285 33 G C -2.174 172.535 174.900 -0.319 0.000 1.323 33 G CA 0.339 45.243 45.100 -0.326 0.000 1.306 33 G HN -0.547 7.716 8.290 -0.045 0.000 0.617 34 F N 1.811 121.753 119.950 -0.015 0.000 2.379 34 F HA 0.542 5.036 4.527 -0.082 -0.016 0.332 34 F C -0.129 175.677 175.800 0.010 0.000 1.096 34 F CA -2.175 55.805 58.000 -0.034 0.000 1.105 34 F CB 1.524 40.512 39.000 -0.020 0.000 1.189 34 F HN -0.450 6.696 8.300 -1.924 0.000 0.515 35 R N -1.553 119.038 120.500 0.152 0.000 2.517 35 R HA 0.438 5.075 4.340 0.173 -0.193 0.250 35 R C -0.397 176.218 176.300 0.525 0.000 1.213 35 R CA -1.421 54.819 56.100 0.234 0.000 1.146 35 R CB 2.130 32.528 30.300 0.164 0.000 1.279 35 R HN 0.602 8.901 8.270 0.048 0.000 0.597 36 E N -1.225 119.354 120.200 0.632 0.000 2.388 36 E HA 0.622 5.693 4.350 0.872 -0.198 0.289 36 E C -1.443 175.403 176.600 0.410 0.000 0.944 36 E CA -0.570 56.202 56.400 0.619 0.000 0.792 36 E CB 4.163 34.115 29.700 0.420 0.000 1.239 36 E HN -0.420 8.156 8.360 0.538 0.106 0.412 37 G N 3.762 112.684 108.800 0.203 0.000 2.562 37 G HA2 0.515 4.511 3.960 0.059 0.000 0.190 37 G HA3 0.515 4.891 3.960 0.178 -0.308 0.190 37 G C -2.591 172.210 174.900 -0.164 0.000 1.196 37 G CA 1.008 46.175 45.100 0.112 0.000 0.986 37 G HN 0.319 8.665 8.290 0.094 0.000 0.512 38 T N -4.854 109.077 114.554 -1.038 0.000 2.883 38 T HA 0.540 3.847 4.350 -1.740 0.000 0.301 38 T C -1.510 171.567 174.700 -2.704 0.000 1.158 38 T CA -2.151 58.897 62.100 -1.754 0.000 1.007 38 T CB 2.919 71.313 68.868 -0.790 0.000 1.186 38 T HN 0.041 7.744 8.240 -0.894 0.000 0.499 39 c N 0.705 118.068 118.600 -2.062 0.000 2.756 39 c HA 0.279 4.351 4.570 -0.830 0.000 0.318 39 c C -0.256 173.543 174.090 -0.485 0.000 1.888 39 c CA -0.216 55.523 56.329 -0.984 0.000 2.168 39 c CB 1.206 43.533 42.510 -0.304 0.000 1.758 39 c HN 0.529 7.754 8.230 -1.674 0.000 0.722 40 G N -1.179 107.395 108.800 -0.377 0.000 2.579 40 G HA2 0.258 4.092 3.960 -0.209 0.000 0.160 40 G HA3 0.258 4.137 3.960 -0.135 0.000 0.160 40 G C -0.537 174.248 174.900 -0.193 0.000 1.386 40 G CA 0.432 45.404 45.100 -0.213 0.000 0.713 40 G HN -0.299 7.739 8.290 -0.421 0.000 0.688 41 A N -0.665 122.073 122.820 -0.137 0.000 2.564 41 A HA 0.218 4.470 4.320 -0.114 0.000 0.279 41 A C -0.400 177.132 177.584 -0.087 0.000 1.232 41 A CA 0.170 52.146 52.037 -0.100 0.000 0.950 41 A CB -0.104 18.864 19.000 -0.053 0.000 1.138 41 A HN 0.173 8.260 8.150 -0.105 0.000 0.526 42 Q N -1.448 118.273 119.800 -0.132 0.000 3.082 42 Q HA 0.219 4.565 4.340 0.009 0.000 0.197 42 Q C -1.356 174.574 176.000 -0.116 0.000 1.138 42 Q CA -1.219 54.562 55.803 -0.036 0.000 0.544 42 Q CB 1.733 30.553 28.738 0.137 0.000 4.702 42 Q HN -0.478 7.586 8.270 -0.225 0.071 0.323 43 T N -1.428 113.200 114.554 0.123 0.000 3.137 43 T HA -0.063 4.465 4.350 0.030 -0.160 0.396 43 T C -1.695 173.243 174.700 0.396 0.000 1.675 43 T CA 0.298 62.501 62.100 0.171 0.000 0.999 43 T CB 0.044 68.884 68.868 -0.047 0.000 1.779 43 T HN -0.327 8.177 8.240 0.439 0.000 0.485 44 Q N -0.560 119.493 119.800 0.421 0.000 3.046 44 Q HA 0.152 4.606 4.340 0.190 0.000 0.334 44 Q C -3.346 172.874 176.000 0.365 0.000 0.815 44 Q CA -0.479 55.492 55.803 0.280 0.000 0.941 44 Q CB 0.597 29.478 28.738 0.238 0.000 1.411 44 Q HN 0.213 8.789 8.270 0.510 0.000 0.490 45 R N -1.788 118.874 120.500 0.270 0.000 2.888 45 R HA 0.896 5.762 4.340 0.636 -0.145 0.266 45 R C -1.123 175.235 176.300 0.096 0.000 1.020 45 R CA -1.499 54.784 56.100 0.305 0.000 0.963 45 R CB 3.338 33.670 30.300 0.054 0.000 1.197 45 R HN 0.089 8.441 8.270 0.137 0.000 0.481 46 I N -5.645 114.941 120.570 0.027 0.000 2.722 46 I HA 0.412 4.522 4.170 -0.101 0.000 0.292 46 I C -2.207 173.922 176.117 0.018 0.000 1.267 46 I CA -2.788 58.429 61.300 -0.138 0.000 1.036 46 I CB 2.959 40.670 38.000 -0.483 0.000 1.281 46 I HN -0.002 8.319 8.210 0.184 0.000 0.423 47 R N 4.629 125.163 120.500 0.056 0.000 2.822 47 R HA -0.063 4.551 4.340 0.294 -0.098 0.277 47 R C -0.560 175.727 176.300 -0.022 0.000 1.102 47 R CA 1.714 57.887 56.100 0.122 0.000 1.207 47 R CB 0.821 31.180 30.300 0.100 0.000 1.139 47 R HN 0.389 8.658 8.270 -0.002 0.000 0.557 48 c N -2.496 116.086 118.600 -0.029 0.000 3.218 48 c HA 0.157 4.683 4.570 -0.072 0.000 0.420 48 c C -0.983 173.073 174.090 -0.057 0.000 0.987 48 c CA -1.720 54.569 56.329 -0.067 0.000 1.196 48 c CB 2.622 45.076 42.510 -0.093 0.000 1.576 48 c HN 0.272 8.445 8.230 -0.002 0.055 0.594 49 R N 3.228 123.700 120.500 -0.047 0.000 2.861 49 R HA 0.403 4.899 4.340 -0.033 -0.176 0.268 49 R C -0.060 176.216 176.300 -0.040 0.000 1.027 49 R CA -1.041 55.037 56.100 -0.037 0.000 1.163 49 R CB 0.328 30.611 30.300 -0.029 0.000 1.060 49 R HN 0.293 8.534 8.270 -0.048 0.000 0.483 50 V N -1.068 118.827 119.914 -0.032 0.000 2.733 50 V HA 0.456 4.560 4.120 -0.027 0.000 0.306 50 V C -1.153 174.937 176.094 -0.006 0.000 1.084 50 V CA -3.799 58.485 62.300 -0.025 0.000 0.905 50 V CB 2.123 33.923 31.823 -0.038 0.000 1.010 50 V HN -0.288 7.886 8.190 -0.026 0.000 0.424 51 P HA 0.145 4.574 4.420 0.015 0.000 0.254 51 P C -1.292 176.036 177.300 0.047 0.000 1.631 51 P CA -1.263 61.849 63.100 0.019 0.000 0.861 51 P CB -2.030 29.678 31.700 0.014 0.000 1.663 52 c N -3.334 115.298 118.600 0.054 0.000 3.200 52 c HA -0.369 4.436 4.570 0.106 -0.171 0.263 52 c C 0.247 174.452 174.090 0.193 0.000 1.345 52 c CA 0.404 56.803 56.329 0.116 0.000 2.274 52 c CB -2.757 39.813 42.510 0.100 0.000 1.459 52 c HN -0.282 7.851 8.230 0.030 0.115 0.501 53 N N -1.024 117.748 118.700 0.119 0.000 2.389 53 N HA 0.061 4.817 4.740 0.026 0.000 0.237 53 N C 1.154 176.671 175.510 0.010 0.000 1.148 53 N CA -0.161 52.916 53.050 0.044 0.000 0.854 53 N CB 0.258 38.744 38.487 -0.001 0.000 1.115 53 N HN 0.318 8.748 8.380 0.082 0.000 0.492 54 W N -2.644 118.644 121.300 -0.021 0.000 2.292 54 W HA -0.244 4.445 4.660 -0.018 -0.040 0.304 54 W C -0.180 176.345 176.519 0.009 0.000 1.228 54 W CA 2.042 59.375 57.345 -0.019 0.000 1.241 54 W CB -1.499 27.934 29.460 -0.044 0.000 1.142 54 W HN -0.158 8.214 8.180 0.498 0.107 0.520 55 K N -2.108 117.498 120.400 -1.322 0.000 2.360 55 K HA -0.014 3.812 4.320 -0.824 0.000 0.196 55 K C -0.764 175.551 176.600 -0.476 0.000 1.049 55 K CA -0.719 54.901 56.287 -1.110 0.000 1.049 55 K CB 0.622 32.162 32.500 -1.600 0.000 0.881 55 K HN -0.491 6.816 8.250 -1.545 0.016 0.542 56 K N -4.195 116.007 120.400 -0.330 0.000 3.529 56 K HA -0.220 4.036 4.320 -0.107 0.000 0.313 56 K C -1.669 174.857 176.600 -0.123 0.000 1.316 56 K CA 1.353 57.545 56.287 -0.158 0.000 0.988 56 K CB -0.801 31.626 32.500 -0.122 0.000 1.252 56 K HN -0.806 7.086 8.250 -0.361 0.141 0.438 57 E N -4.178 115.933 120.200 -0.147 0.000 3.649 57 E HA -0.087 4.257 4.350 -0.010 0.000 0.297 57 E C -1.962 174.626 176.600 -0.019 0.000 1.177 57 E CA -0.108 56.259 56.400 -0.055 0.000 0.584 57 E CB 0.364 30.031 29.700 -0.055 0.000 1.027 57 E HN -0.444 7.662 8.360 -0.256 0.102 0.567 58 F N 5.986 125.849 119.950 -0.145 0.000 2.651 58 F HA -0.128 4.290 4.527 -0.182 0.000 0.347 58 F C 0.326 176.102 175.800 -0.040 0.000 1.284 58 F CA -0.284 57.658 58.000 -0.097 0.000 1.175 58 F CB -0.561 38.470 39.000 0.051 0.000 1.542 58 F HN 0.265 8.679 8.300 0.190 0.000 0.661 59 G N 0.000 108.663 108.800 -0.228 0.000 0.000 59 G HA2 0.000 nan 3.960 nan 0.000 0.000 59 G HA3 0.000 3.830 3.960 -0.217 0.000 0.000 59 G CA 0.000 44.983 45.100 -0.195 0.000 0.000 59 G HN 0.000 8.132 8.290 -0.222 0.025 0.000