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 1v6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ TPTTTGcSGG ETNcYKKRWR DHRGYRTERG cGcPSVKNGI DATA SEQUENCE EINccTTDRc NN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.860 176.870 -0.016 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 2 E N 3.447 123.627 120.200 -0.033 0.000 2.212 2 E HA 0.798 5.149 4.350 0.002 0.000 0.268 2 E C -1.374 175.179 176.600 -0.077 0.000 0.902 2 E CA -0.808 55.567 56.400 -0.043 0.000 0.779 2 E CB 2.058 31.732 29.700 -0.043 0.000 1.172 2 E HN 0.529 nan 8.360 nan 0.000 0.409 3 c N 1.919 120.475 118.600 -0.072 0.000 2.802 3 c HA 0.421 4.992 4.570 0.002 0.000 0.307 3 c C -0.346 173.701 174.090 -0.071 0.000 1.222 3 c CA -0.880 55.386 56.329 -0.105 0.000 1.580 3 c CB 0.985 43.457 42.510 -0.063 0.000 2.119 3 c HN 0.789 nan 8.230 nan 0.000 0.479 4 H N 2.765 121.797 119.070 -0.062 0.000 2.771 4 H HA 0.140 4.696 4.556 0.001 0.000 0.364 4 H C 0.629 175.898 175.328 -0.097 0.000 1.133 4 H CA 0.794 56.801 56.048 -0.067 0.000 1.423 4 H CB 0.639 30.362 29.762 -0.065 0.000 1.425 4 H HN 0.819 nan 8.280 nan 0.000 0.606 5 N N 0.727 119.469 118.700 0.070 0.000 2.116 5 N HA -0.080 4.661 4.740 0.002 0.000 0.230 5 N C -0.082 175.420 175.510 -0.013 0.000 1.326 5 N CA -0.371 52.678 53.050 -0.003 0.000 0.867 5 N CB 0.606 39.099 38.487 0.010 0.000 1.174 5 N HN 0.543 nan 8.380 nan 0.000 0.506 6 Q N 0.899 120.678 119.800 -0.035 0.000 2.368 6 Q HA 0.237 4.578 4.340 0.002 0.000 0.237 6 Q C -0.748 175.225 176.000 -0.044 0.000 0.987 6 Q CA 0.131 55.905 55.803 -0.048 0.000 0.896 6 Q CB 1.083 29.769 28.738 -0.088 0.000 1.241 6 Q HN 0.267 nan 8.270 nan 0.000 0.485 7 Q N 1.003 120.784 119.800 -0.031 0.000 2.230 7 Q HA 0.332 4.673 4.340 0.002 0.000 0.248 7 Q C 0.269 176.237 176.000 -0.055 0.000 0.915 7 Q CA -0.251 55.534 55.803 -0.029 0.000 0.900 7 Q CB 1.312 30.044 28.738 -0.010 0.000 1.229 7 Q HN 0.961 nan 8.270 nan 0.000 0.439 8 S N 0.703 116.359 115.700 -0.072 0.000 4.136 8 S HA -0.294 4.177 4.470 0.002 0.000 0.539 8 S C 0.718 175.275 174.600 -0.072 0.000 1.754 8 S CA 1.608 59.759 58.200 -0.082 0.000 4.093 8 S CB -1.140 62.011 63.200 -0.081 0.000 1.066 8 S HN 0.744 nan 8.310 nan 0.000 0.491 9 S N 2.458 118.120 115.700 -0.063 0.000 2.583 9 S HA 0.241 4.712 4.470 0.002 0.000 0.239 9 S C 0.173 174.736 174.600 -0.062 0.000 0.966 9 S CA -0.162 58.001 58.200 -0.062 0.000 0.973 9 S CB 0.145 63.314 63.200 -0.052 0.000 0.794 9 S HN 0.390 nan 8.310 nan 0.000 0.463 10 Q N 1.881 121.643 119.800 -0.065 0.000 2.364 10 Q HA 0.109 4.450 4.340 0.002 0.000 0.267 10 Q C 0.049 175.999 176.000 -0.084 0.000 0.999 10 Q CA 0.262 56.027 55.803 -0.063 0.000 0.886 10 Q CB 0.305 29.009 28.738 -0.056 0.000 1.243 10 Q HN 0.198 nan 8.270 nan 0.000 0.415 11 T N 4.774 119.285 114.554 -0.073 0.000 2.923 11 T HA 0.014 4.364 4.350 0.002 0.000 0.304 11 T C -2.237 172.383 174.700 -0.133 0.000 1.044 11 T CA -0.795 61.252 62.100 -0.087 0.000 1.141 11 T CB -0.131 68.702 68.868 -0.059 0.000 1.023 11 T HN 0.363 nan 8.240 nan 0.000 0.533 12 P HA 0.169 nan 4.420 nan 0.000 0.265 12 P C -0.047 177.131 177.300 -0.204 0.000 1.193 12 P CA -0.103 62.768 63.100 -0.382 0.000 0.765 12 P CB 0.406 31.723 31.700 -0.638 0.000 0.823 13 T N -0.639 113.826 114.554 -0.147 0.000 2.901 13 T HA 0.751 5.102 4.350 0.002 0.000 0.293 13 T C -0.675 174.108 174.700 0.138 0.000 1.084 13 T CA -0.649 61.455 62.100 0.006 0.000 1.008 13 T CB 1.451 70.315 68.868 -0.007 0.000 1.170 13 T HN 0.171 nan 8.240 nan 0.000 0.509 14 T N 0.946 115.574 114.554 0.123 0.000 2.909 14 T HA 0.717 5.067 4.350 0.002 0.000 0.299 14 T C -0.906 173.825 174.700 0.052 0.000 1.073 14 T CA -0.608 61.565 62.100 0.123 0.000 0.999 14 T CB 1.968 70.898 68.868 0.103 0.000 1.098 14 T HN 0.928 nan 8.240 nan 0.000 0.477 15 T N 0.681 115.254 114.554 0.031 0.000 2.906 15 T HA 0.677 5.028 4.350 0.002 0.000 0.295 15 T C 0.355 175.060 174.700 0.008 0.000 1.061 15 T CA -0.369 61.743 62.100 0.019 0.000 1.000 15 T CB 1.094 69.975 68.868 0.021 0.000 1.103 15 T HN 0.805 nan 8.240 nan 0.000 0.486 16 G N 1.356 110.161 108.800 0.009 0.000 2.544 16 G HA2 0.439 4.400 3.960 0.002 0.000 0.242 16 G HA3 0.439 4.400 3.960 0.002 0.000 0.242 16 G C 0.150 175.057 174.900 0.011 0.000 1.247 16 G CA -0.338 44.766 45.100 0.006 0.000 0.840 16 G HN 0.973 nan 8.290 nan 0.000 0.578 17 c N -0.171 118.436 118.600 0.010 0.000 2.345 17 c HA 0.642 5.213 4.570 0.002 0.000 0.370 17 c C 1.158 175.258 174.090 0.017 0.000 1.209 17 c CA -0.585 55.755 56.329 0.019 0.000 2.133 17 c CB 1.282 43.805 42.510 0.022 0.000 2.293 17 c HN 0.761 nan 8.230 nan 0.000 0.544 18 S N 0.792 116.504 115.700 0.021 0.000 2.569 18 S HA 0.237 4.708 4.470 0.002 0.000 0.274 18 S C 1.451 176.059 174.600 0.013 0.000 1.353 18 S CA 0.372 58.581 58.200 0.016 0.000 1.023 18 S CB 0.545 63.756 63.200 0.018 0.000 0.876 18 S HN 1.038 nan 8.310 nan 0.000 0.540 19 G N 1.234 110.040 108.800 0.010 0.000 2.432 19 G HA2 -0.083 3.878 3.960 0.002 0.000 0.219 19 G HA3 -0.083 3.878 3.960 0.002 0.000 0.219 19 G C 1.192 176.096 174.900 0.007 0.000 1.135 19 G CA 0.668 45.772 45.100 0.007 0.000 0.767 19 G HN 0.787 nan 8.290 nan 0.000 0.550 20 G N -0.365 108.440 108.800 0.009 0.000 2.880 20 G HA2 0.205 4.166 3.960 0.002 0.000 0.209 20 G HA3 0.205 4.166 3.960 0.002 0.000 0.209 20 G C 0.535 175.441 174.900 0.011 0.000 1.157 20 G CA 0.115 45.221 45.100 0.008 0.000 0.779 20 G HN 0.433 nan 8.290 nan 0.000 0.539 21 E N 1.017 121.226 120.200 0.015 0.000 2.384 21 E HA 0.243 4.594 4.350 0.002 0.000 0.266 21 E C 1.398 178.009 176.600 0.018 0.000 1.012 21 E CA 0.565 56.978 56.400 0.021 0.000 0.901 21 E CB 0.938 30.655 29.700 0.029 0.000 0.967 21 E HN 0.122 nan 8.360 nan 0.000 0.435 22 T N 0.555 115.121 114.554 0.020 0.000 3.003 22 T HA 0.291 4.642 4.350 0.002 0.000 0.261 22 T C 0.157 174.871 174.700 0.023 0.000 1.003 22 T CA -0.473 61.638 62.100 0.017 0.000 0.917 22 T CB 0.088 68.964 68.868 0.013 0.000 1.084 22 T HN 0.255 nan 8.240 nan 0.000 0.522 23 N N 0.190 118.913 118.700 0.038 0.000 2.292 23 N HA 0.583 5.324 4.740 0.002 0.000 0.303 23 N C -1.190 174.366 175.510 0.077 0.000 1.140 23 N CA -0.399 52.684 53.050 0.055 0.000 0.788 23 N CB 1.983 40.511 38.487 0.068 0.000 1.361 23 N HN 0.206 nan 8.380 nan 0.000 0.489 24 c N 1.062 119.705 118.600 0.072 0.000 2.470 24 c HA 0.738 5.309 4.570 0.002 0.000 0.341 24 c C -0.535 173.642 174.090 0.146 0.000 1.190 24 c CA -0.776 55.596 56.329 0.072 0.000 1.904 24 c CB 0.093 42.596 42.510 -0.012 0.000 2.354 24 c HN 0.817 nan 8.230 nan 0.000 0.509 25 Y N -0.421 119.900 120.300 0.035 0.000 2.588 25 Y HA 0.778 5.329 4.550 0.001 0.000 0.343 25 Y C -0.904 175.035 175.900 0.064 0.000 1.065 25 Y CA -1.157 56.971 58.100 0.046 0.000 1.038 25 Y CB 1.211 39.699 38.460 0.047 0.000 1.297 25 Y HN 0.655 nan 8.280 nan 0.000 0.467 26 K N 2.768 123.262 120.400 0.155 0.000 2.443 26 K HA 0.477 4.798 4.320 0.002 0.000 0.252 26 K C -1.899 174.877 176.600 0.293 0.000 0.933 26 K CA -0.889 55.464 56.287 0.109 0.000 0.792 26 K CB 1.806 34.337 32.500 0.051 0.000 1.185 26 K HN 0.872 nan 8.250 nan 0.000 0.425 27 K N 3.754 124.368 120.400 0.357 0.000 2.397 27 K HA 0.371 4.692 4.320 0.002 0.000 0.253 27 K C -1.470 175.359 176.600 0.380 0.000 0.932 27 K CA -0.829 55.698 56.287 0.400 0.000 0.795 27 K CB 1.653 34.457 32.500 0.506 0.000 1.159 27 K HN 0.627 nan 8.250 nan 0.000 0.424 28 R N 4.109 124.804 120.500 0.325 0.000 2.621 28 R HA 0.504 4.845 4.340 0.002 0.000 0.292 28 R C -1.815 174.717 176.300 0.387 0.000 0.969 28 R CA -0.605 55.619 56.100 0.207 0.000 0.887 28 R CB 0.943 31.282 30.300 0.066 0.000 1.180 28 R HN 0.734 nan 8.270 nan 0.000 0.450 29 W N 1.918 123.305 121.300 0.144 0.000 3.047 29 W HA 0.571 5.231 4.660 0.001 0.000 0.341 29 W C -1.290 175.309 176.519 0.135 0.000 1.225 29 W CA -1.307 56.112 57.345 0.124 0.000 1.150 29 W CB 0.763 30.266 29.460 0.072 0.000 1.470 29 W HN 0.278 nan 8.180 nan 0.000 0.578 30 R N 1.567 122.200 120.500 0.222 0.000 2.349 30 R HA 0.307 4.648 4.340 0.002 0.000 0.299 30 R C -1.305 175.005 176.300 0.017 0.000 1.027 30 R CA -0.590 55.475 56.100 -0.058 0.000 0.958 30 R CB 1.185 31.442 30.300 -0.072 0.000 1.047 30 R HN 0.495 nan 8.270 nan 0.000 0.468 31 D N 2.023 122.350 120.400 -0.121 0.000 2.330 31 D HA 0.191 4.832 4.640 0.002 0.000 0.249 31 D C -0.391 175.959 176.300 0.083 0.000 1.306 31 D CA -0.309 53.724 54.000 0.055 0.000 0.956 31 D CB 0.058 40.918 40.800 0.100 0.000 1.261 31 D HN 0.686 nan 8.370 nan 0.000 0.544 32 H N 1.117 120.148 119.070 -0.066 0.000 1.452 32 H HA -0.270 4.287 4.556 0.001 0.000 0.090 32 H C 0.245 175.501 175.328 -0.121 0.000 0.648 32 H CA 1.931 57.938 56.048 -0.068 0.000 1.901 32 H CB -0.667 29.071 29.762 -0.039 0.000 2.257 32 H HN 0.311 nan 8.280 nan 0.000 0.961 33 R N 1.927 122.465 120.500 0.063 0.000 2.752 33 R HA 0.515 4.856 4.340 0.002 0.000 0.279 33 R C 0.542 176.784 176.300 -0.097 0.000 1.212 33 R CA 0.564 56.640 56.100 -0.039 0.000 1.169 33 R CB 0.485 30.782 30.300 -0.004 0.000 1.286 33 R HN 0.654 nan 8.270 nan 0.000 0.564 34 G N -1.378 107.316 108.800 -0.177 0.000 2.827 34 G HA2 0.562 4.523 3.960 0.002 0.000 0.296 34 G HA3 0.562 4.523 3.960 0.002 0.000 0.296 34 G C -1.651 172.969 174.900 -0.468 0.000 1.362 34 G CA -0.544 44.433 45.100 -0.204 0.000 0.809 34 G HN 0.051 nan 8.290 nan 0.000 0.522 35 Y N -0.470 119.762 120.300 -0.114 0.000 2.536 35 Y HA 0.751 5.302 4.550 0.001 0.000 0.347 35 Y C 0.273 175.970 175.900 -0.338 0.000 1.000 35 Y CA -1.058 56.918 58.100 -0.207 0.000 1.051 35 Y CB 2.319 40.682 38.460 -0.161 0.000 1.259 35 Y HN 0.164 nan 8.280 nan 0.000 0.468 36 R N 0.916 121.116 120.500 -0.501 0.000 2.686 36 R HA 0.651 4.992 4.340 0.002 0.000 0.286 36 R C -1.363 174.443 176.300 -0.822 0.000 0.969 36 R CA -0.859 54.783 56.100 -0.764 0.000 0.898 36 R CB 1.925 31.593 30.300 -1.052 0.000 1.183 36 R HN 0.667 nan 8.270 nan 0.000 0.456 37 T N 1.239 115.517 114.554 -0.460 0.000 2.848 37 T HA 0.373 4.724 4.350 0.002 0.000 0.285 37 T C -0.634 174.017 174.700 -0.081 0.000 0.995 37 T CA -0.714 61.250 62.100 -0.227 0.000 0.970 37 T CB 2.303 71.100 68.868 -0.118 0.000 0.976 37 T HN 0.493 nan 8.240 nan 0.000 0.441 38 E N 2.111 122.380 120.200 0.115 0.000 2.256 38 E HA 0.615 4.966 4.350 0.002 0.000 0.267 38 E C -0.996 175.638 176.600 0.057 0.000 0.892 38 E CA -0.899 55.617 56.400 0.193 0.000 0.775 38 E CB 1.418 31.405 29.700 0.479 0.000 1.207 38 E HN 0.458 nan 8.360 nan 0.000 0.420 39 R N 1.615 122.057 120.500 -0.097 0.000 2.744 39 R HA 0.742 5.083 4.340 0.002 0.000 0.279 39 R C -0.554 175.453 176.300 -0.488 0.000 0.977 39 R CA -0.714 55.175 56.100 -0.352 0.000 0.906 39 R CB 2.336 32.545 30.300 -0.151 0.000 1.197 39 R HN 0.695 nan 8.270 nan 0.000 0.463 40 G N 0.427 108.692 108.800 -0.892 0.000 2.428 40 G HA2 0.264 4.225 3.960 0.002 0.000 0.305 40 G HA3 0.264 4.225 3.960 0.002 0.000 0.305 40 G C -1.321 173.446 174.900 -0.222 0.000 1.260 40 G CA -0.602 44.264 45.100 -0.390 0.000 0.853 40 G HN 0.608 nan 8.290 nan 0.000 0.480 41 c N 0.504 119.156 118.600 0.086 0.000 2.463 41 c HA 0.896 5.467 4.570 0.002 0.000 0.380 41 c C 1.134 175.416 174.090 0.320 0.000 1.264 41 c CA 1.247 57.671 56.329 0.157 0.000 2.161 41 c CB -0.142 42.425 42.510 0.096 0.000 2.515 41 c HN 2.146 nan 8.230 nan 0.000 0.565 42 G N 0.817 109.769 108.800 0.253 0.000 2.422 42 G HA2 0.119 4.080 3.960 0.002 0.000 0.607 42 G HA3 0.119 4.080 3.960 0.002 0.000 0.607 42 G C -0.938 174.069 174.900 0.179 0.000 1.270 42 G CA -0.013 45.188 45.100 0.169 0.000 0.992 42 G HN 1.329 nan 8.290 nan 0.000 0.499 43 c N 2.543 121.147 118.600 0.008 0.000 3.384 43 c HA 0.612 5.183 4.570 0.002 0.000 0.294 43 c C -2.113 171.905 174.090 -0.120 0.000 1.062 43 c CA -0.709 55.605 56.329 -0.025 0.000 1.325 43 c CB -0.436 42.093 42.510 0.031 0.000 1.793 43 c HN 0.838 nan 8.230 nan 0.000 0.563 44 P HA 0.273 nan 4.420 nan 0.000 0.276 44 P C 0.170 177.400 177.300 -0.117 0.000 1.230 44 P CA 0.431 63.419 63.100 -0.187 0.000 0.776 44 P CB 1.177 32.716 31.700 -0.269 0.000 0.888 45 S N 2.013 117.669 115.700 -0.074 0.000 2.563 45 S HA 0.049 4.520 4.470 0.002 0.000 0.284 45 S C 0.676 175.255 174.600 -0.034 0.000 1.331 45 S CA -0.910 57.264 58.200 -0.043 0.000 1.047 45 S CB 0.289 63.468 63.200 -0.034 0.000 0.859 45 S HN 0.473 nan 8.310 nan 0.000 0.514 46 V N 2.755 122.661 119.914 -0.014 0.000 2.901 46 V HA 0.299 4.420 4.120 0.002 0.000 0.307 46 V C 0.191 176.279 176.094 -0.010 0.000 1.084 46 V CA 0.530 62.828 62.300 -0.002 0.000 1.184 46 V CB -0.021 31.809 31.823 0.011 0.000 0.941 46 V HN 1.150 nan 8.190 nan 0.000 0.493 47 K N 3.658 124.054 120.400 -0.007 0.000 2.548 47 K HA 0.428 4.748 4.320 0.002 0.000 0.282 47 K C -0.742 175.858 176.600 0.000 0.000 1.006 47 K CA -1.035 55.245 56.287 -0.012 0.000 0.892 47 K CB 0.790 33.273 32.500 -0.029 0.000 1.499 47 K HN 0.442 nan 8.250 nan 0.000 0.433 48 N N 0.217 118.915 118.700 -0.003 0.000 2.411 48 N HA 0.113 4.854 4.740 0.002 0.000 0.265 48 N C 0.824 176.343 175.510 0.016 0.000 1.266 48 N CA 2.192 55.246 53.050 0.007 0.000 0.889 48 N CB 0.019 38.505 38.487 -0.001 0.000 1.069 48 N HN 0.911 nan 8.380 nan 0.000 0.476 49 G N 2.974 111.796 108.800 0.037 0.000 2.179 49 G HA2 -0.216 3.745 3.960 0.002 0.000 0.260 49 G HA3 -0.216 3.745 3.960 0.002 0.000 0.260 49 G C 0.170 175.133 174.900 0.104 0.000 0.977 49 G CA 0.246 45.383 45.100 0.062 0.000 0.641 49 G HN 0.566 nan 8.290 nan 0.000 0.533 50 I N 0.745 121.371 120.570 0.094 0.000 2.499 50 I HA 0.468 4.639 4.170 0.002 0.000 0.296 50 I C 0.500 176.693 176.117 0.128 0.000 0.992 50 I CA -0.627 60.759 61.300 0.143 0.000 1.297 50 I CB 1.497 39.554 38.000 0.095 0.000 1.410 50 I HN 0.274 nan 8.210 nan 0.000 0.507 51 E N 4.445 124.743 120.200 0.162 0.000 2.151 51 E HA 0.490 4.840 4.350 0.002 0.000 0.275 51 E C -1.517 175.163 176.600 0.133 0.000 0.936 51 E CA -0.650 55.822 56.400 0.121 0.000 0.777 51 E CB 1.752 31.514 29.700 0.103 0.000 1.108 51 E HN 0.460 nan 8.360 nan 0.000 0.401 52 I N 4.082 124.714 120.570 0.103 0.000 2.569 52 I HA 0.409 4.579 4.170 0.002 0.000 0.296 52 I C -1.555 174.622 176.117 0.100 0.000 1.028 52 I CA -0.627 60.743 61.300 0.116 0.000 1.082 52 I CB 1.858 39.904 38.000 0.076 0.000 1.264 52 I HN 0.552 nan 8.210 nan 0.000 0.429 53 N N 5.894 124.671 118.700 0.129 0.000 2.410 53 N HA 0.611 5.352 4.740 0.002 0.000 0.287 53 N C -1.856 173.729 175.510 0.126 0.000 1.044 53 N CA -0.251 52.861 53.050 0.102 0.000 0.881 53 N CB 1.273 39.811 38.487 0.085 0.000 1.405 53 N HN 0.627 nan 8.380 nan 0.000 0.490 54 c N 2.170 120.825 118.600 0.092 0.000 2.707 54 c HA 0.871 5.442 4.570 0.002 0.000 0.313 54 c C -0.313 173.813 174.090 0.060 0.000 1.209 54 c CA -0.738 55.649 56.329 0.096 0.000 1.635 54 c CB -0.210 42.351 42.510 0.085 0.000 2.206 54 c HN 0.977 nan 8.230 nan 0.000 0.485 55 c N 0.073 118.705 118.600 0.053 0.000 3.320 55 c HA 0.858 5.429 4.570 0.002 0.000 0.335 55 c C 0.512 174.616 174.090 0.023 0.000 1.430 55 c CA -0.088 56.259 56.329 0.030 0.000 1.271 55 c CB 0.956 43.478 42.510 0.020 0.000 1.609 55 c HN 0.976 nan 8.230 nan 0.000 0.457 56 T N -2.291 112.269 114.554 0.011 0.000 3.231 56 T HA 0.464 4.815 4.350 0.002 0.000 0.292 56 T C 0.196 174.893 174.700 -0.004 0.000 1.001 56 T CA 0.689 62.794 62.100 0.007 0.000 0.920 56 T CB -0.585 68.288 68.868 0.009 0.000 1.140 56 T HN 1.575 nan 8.240 nan 0.000 0.525 57 T N -1.493 113.053 114.554 -0.014 0.000 2.916 57 T HA 0.579 4.929 4.350 0.002 0.000 0.292 57 T C -1.162 173.510 174.700 -0.047 0.000 1.064 57 T CA -0.737 61.348 62.100 -0.025 0.000 1.011 57 T CB 1.529 70.384 68.868 -0.021 0.000 1.152 57 T HN -0.077 nan 8.240 nan 0.000 0.510 58 D N 1.145 121.512 120.400 -0.055 0.000 2.493 58 D HA 0.180 4.821 4.640 0.002 0.000 0.240 58 D C 0.818 177.030 176.300 -0.146 0.000 1.142 58 D CA 0.629 54.577 54.000 -0.087 0.000 0.872 58 D CB 0.218 40.975 40.800 -0.071 0.000 1.173 58 D HN 0.696 nan 8.370 nan 0.000 0.467 59 R N 0.751 121.106 120.500 -0.242 0.000 3.758 59 R HA -0.234 4.107 4.340 0.002 0.000 0.299 59 R C 1.306 177.415 176.300 -0.319 0.000 1.182 59 R CA 0.817 56.612 56.100 -0.509 0.000 0.809 59 R CB -2.549 27.380 30.300 -0.618 0.000 1.249 59 R HN 0.685 nan 8.270 nan 0.000 0.497 60 c N -0.518 117.990 118.600 -0.152 0.000 2.481 60 c HA 0.055 4.626 4.570 0.002 0.000 0.275 60 c C 1.383 175.463 174.090 -0.016 0.000 1.419 60 c CA 0.137 56.430 56.329 -0.061 0.000 1.773 60 c CB -0.619 41.870 42.510 -0.034 0.000 1.862 60 c HN 0.535 nan 8.230 nan 0.000 0.530 61 N N 2.082 120.771 118.700 -0.018 0.000 3.259 61 N HA 0.068 4.809 4.740 0.002 0.000 0.308 61 N C -0.513 175.065 175.510 0.114 0.000 1.334 61 N CA 0.036 53.103 53.050 0.029 0.000 1.202 61 N CB -0.905 37.572 38.487 -0.017 0.000 1.485 61 N HN 0.466 nan 8.380 nan 0.000 0.549 62 N N 0.000 118.778 118.700 0.131 0.000 0.000 62 N HA 0.000 4.741 4.740 0.002 0.000 0.000 62 N CA 0.000 53.131 53.050 0.135 0.000 0.000 62 N CB 0.000 38.540 38.487 0.088 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000