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 3cff_1_R DATA FIRST_RESID 5 DATA SEQUENCE LTETMPFRMT MEGTVNGHHF KCTGKGEGNP FEGTQDMKIE VIEGGPLPFA DATA SEQUENCE FDILSTSC 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 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5 L C 0.000 177.009 176.870 0.232 0.000 1.165 5 L CA 0.000 54.920 54.840 0.133 0.000 0.813 5 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 6 T N -3.676 110.954 114.554 0.127 0.000 2.928 6 T HA 0.400 4.750 4.350 0.001 0.000 0.284 6 T C 0.416 175.207 174.700 0.151 0.000 1.008 6 T CA -0.581 61.608 62.100 0.147 0.000 1.057 6 T CB 1.754 70.671 68.868 0.083 0.000 1.018 6 T HN 0.562 8.802 8.240 -0.000 0.000 0.493 7 E N 0.522 120.832 120.200 0.185 0.000 2.472 7 E HA 0.111 4.462 4.350 0.001 0.000 0.200 7 E C 0.025 176.682 176.600 0.096 0.000 1.046 7 E CA 0.659 57.173 56.400 0.189 0.000 0.871 7 E CB 0.063 29.869 29.700 0.175 0.000 0.806 7 E HN 0.730 9.090 8.360 -0.000 0.000 0.533 8 T N 0.681 115.275 114.554 0.066 0.000 2.949 8 T HA 0.424 4.774 4.350 0.001 0.000 0.300 8 T C -0.603 174.119 174.700 0.036 0.000 0.988 8 T CA -0.671 61.455 62.100 0.044 0.000 0.993 8 T CB 1.076 69.965 68.868 0.036 0.000 0.984 8 T HN -0.134 8.106 8.240 -0.000 0.000 0.442 9 M N 4.991 124.616 119.600 0.040 0.000 2.259 9 M HA 0.443 4.923 4.480 0.001 0.000 0.304 9 M C -2.631 173.719 176.300 0.084 0.000 1.019 9 M CA -2.635 52.697 55.300 0.053 0.000 0.922 9 M CB 2.204 34.828 32.600 0.041 0.000 1.600 9 M HN 0.273 8.563 8.290 -0.000 0.000 0.433 10 P HA 0.618 5.038 4.420 -0.000 0.000 0.282 10 P C -1.430 175.921 177.300 0.085 0.000 1.259 10 P CA -0.242 62.839 63.100 -0.032 0.000 0.826 10 P CB 0.798 32.463 31.700 -0.058 0.000 1.064 11 F N -1.112 118.835 119.950 -0.004 0.000 2.613 11 F HA 0.781 5.309 4.527 0.001 0.000 0.310 11 F C -0.541 175.263 175.800 0.006 0.000 1.085 11 F CA -1.392 56.608 58.000 -0.001 0.000 0.945 11 F CB 1.722 40.720 39.000 -0.004 0.000 1.298 11 F HN 0.324 8.624 8.300 -0.000 0.000 0.455 12 R N 3.093 123.721 120.500 0.214 0.000 2.750 12 R HA 0.825 5.165 4.340 0.001 0.000 0.281 12 R C -1.703 174.704 176.300 0.179 0.000 0.972 12 R CA -1.056 55.124 56.100 0.134 0.000 0.912 12 R CB 2.632 32.966 30.300 0.057 0.000 1.187 12 R HN 0.996 9.266 8.270 -0.000 0.000 0.464 13 M N 2.099 121.790 119.600 0.152 0.000 2.518 13 M HA 0.406 4.887 4.480 0.001 0.000 0.300 13 M C -1.525 174.834 176.300 0.098 0.000 1.175 13 M CA -0.401 54.981 55.300 0.137 0.000 0.890 13 M CB 3.014 35.720 32.600 0.177 0.000 1.710 13 M HN 1.000 9.290 8.290 -0.000 0.000 0.453 14 T N 2.063 116.665 114.554 0.079 0.000 2.886 14 T HA 0.688 5.039 4.350 0.001 0.000 0.292 14 T C -0.817 173.921 174.700 0.062 0.000 1.012 14 T CA -0.836 61.304 62.100 0.066 0.000 0.982 14 T CB 1.932 70.827 68.868 0.045 0.000 1.018 14 T HN 0.864 9.104 8.240 -0.000 0.000 0.451 15 M N 3.018 122.659 119.600 0.068 0.000 2.326 15 M HA 0.535 5.015 4.480 0.001 0.000 0.292 15 M C -1.660 174.625 176.300 -0.025 0.000 1.081 15 M CA -0.427 54.907 55.300 0.057 0.000 0.919 15 M CB 2.235 34.924 32.600 0.148 0.000 1.634 15 M HN 1.050 9.340 8.290 -0.000 0.000 0.451 16 E N 3.790 123.916 120.200 -0.124 0.000 2.317 16 E HA 0.893 5.243 4.350 0.001 0.000 0.270 16 E C -1.310 175.016 176.600 -0.458 0.000 0.885 16 E CA -0.820 55.390 56.400 -0.317 0.000 0.760 16 E CB 2.598 32.211 29.700 -0.145 0.000 1.227 16 E HN 0.860 9.220 8.360 -0.000 0.000 0.434 17 G N 0.790 109.039 108.800 -0.919 0.000 2.559 17 G HA2 0.544 4.505 3.960 0.001 0.000 0.291 17 G HA3 0.544 4.505 3.960 0.001 0.000 0.291 17 G C -1.370 173.217 174.900 -0.523 0.000 1.424 17 G CA -0.656 44.022 45.100 -0.703 0.000 0.786 17 G HN 0.450 8.740 8.290 -0.000 0.000 0.485 18 T N -0.036 114.485 114.554 -0.055 0.000 2.879 18 T HA 0.596 4.946 4.350 0.001 0.000 0.290 18 T C -0.967 173.840 174.700 0.178 0.000 0.993 18 T CA -0.377 61.816 62.100 0.154 0.000 0.975 18 T CB 1.799 70.743 68.868 0.127 0.000 0.981 18 T HN 0.581 8.821 8.240 -0.000 0.000 0.439 19 V N 3.966 124.014 119.914 0.224 0.000 2.443 19 V HA 0.393 4.513 4.120 0.001 0.000 0.293 19 V C 0.048 176.143 176.094 0.002 0.000 1.021 19 V CA -1.022 61.251 62.300 -0.046 0.000 0.848 19 V CB 1.309 32.779 31.823 -0.588 0.000 0.998 19 V HN 0.997 9.187 8.190 -0.000 0.000 0.424 20 N N 3.995 122.689 118.700 -0.010 0.000 2.727 20 N HA -0.212 4.528 4.740 0.001 0.000 0.249 20 N C 1.156 176.723 175.510 0.095 0.000 1.048 20 N CA 1.889 54.956 53.050 0.028 0.000 0.714 20 N CB -1.002 37.491 38.487 0.009 0.000 0.959 20 N HN 1.493 9.873 8.380 -0.000 0.000 0.544 21 G N -1.714 107.150 108.800 0.107 0.000 2.225 21 G HA2 -0.373 3.587 3.960 0.001 0.000 0.254 21 G HA3 -0.373 3.587 3.960 0.001 0.000 0.254 21 G C -0.083 174.930 174.900 0.189 0.000 0.988 21 G CA 0.534 45.707 45.100 0.122 0.000 0.625 21 G HN 0.841 9.131 8.290 -0.000 0.000 0.527 22 H N 0.474 119.652 119.070 0.180 0.000 2.652 22 H HA 0.604 5.160 4.556 0.001 0.000 0.298 22 H C 0.319 175.868 175.328 0.370 0.000 1.076 22 H CA -0.367 55.841 56.048 0.266 0.000 1.360 22 H CB 0.329 30.282 29.762 0.319 0.000 1.421 22 H HN 0.423 8.703 8.280 -0.000 0.000 0.464 23 H N 5.232 124.223 119.070 -0.132 0.000 2.525 23 H HA 0.360 4.917 4.556 0.002 0.000 0.339 23 H C -1.060 174.300 175.328 0.053 0.000 1.109 23 H CA -0.209 55.811 56.048 -0.046 0.000 1.352 23 H CB 0.166 29.866 29.762 -0.104 0.000 1.461 23 H HN 0.539 8.819 8.280 -0.000 0.000 0.533 24 F N 0.745 120.353 119.950 -0.570 0.000 2.686 24 F HA 0.624 5.151 4.527 0.000 0.000 0.311 24 F C -1.921 173.664 175.800 -0.359 0.000 1.128 24 F CA -1.174 56.654 58.000 -0.287 0.000 0.946 24 F CB 1.460 40.521 39.000 0.102 0.000 1.336 24 F HN 0.373 8.673 8.300 -0.000 0.000 0.457 25 K N 1.691 122.093 120.400 0.004 0.000 2.501 25 K HA 0.720 5.040 4.320 0.001 0.000 0.252 25 K C -1.971 174.740 176.600 0.185 0.000 0.934 25 K CA -0.636 55.646 56.287 -0.008 0.000 0.797 25 K CB 2.377 34.853 32.500 -0.039 0.000 1.270 25 K HN 0.882 9.132 8.250 -0.000 0.000 0.431 26 C N 1.129 120.542 119.300 0.189 0.000 2.712 26 C HA 0.660 5.121 4.460 0.001 0.000 0.308 26 C C 0.074 175.141 174.990 0.129 0.000 1.201 26 C CA -0.646 58.488 59.018 0.194 0.000 1.554 26 C CB 1.712 29.628 27.740 0.295 0.000 2.117 26 C HN 0.921 9.151 8.230 -0.000 0.000 0.480 27 T N -0.373 114.242 114.554 0.103 0.000 2.924 27 T HA 0.909 5.259 4.350 0.001 0.000 0.291 27 T C -0.349 174.404 174.700 0.088 0.000 1.045 27 T CA -0.424 61.725 62.100 0.083 0.000 1.015 27 T CB 2.006 70.905 68.868 0.052 0.000 1.103 27 T HN 1.252 9.492 8.240 -0.000 0.000 0.496 28 G N 0.449 109.302 108.800 0.088 0.000 2.733 28 G HA2 0.632 4.592 3.960 0.001 0.000 0.297 28 G HA3 0.632 4.592 3.960 0.001 0.000 0.297 28 G C -1.845 173.085 174.900 0.051 0.000 1.422 28 G CA -0.927 44.229 45.100 0.093 0.000 0.942 28 G HN 0.763 9.053 8.290 -0.000 0.000 0.510 29 K N 0.142 120.529 120.400 -0.021 0.000 2.513 29 K HA 0.702 5.022 4.320 0.001 0.000 0.251 29 K C -0.447 175.963 176.600 -0.317 0.000 0.939 29 K CA -0.643 55.556 56.287 -0.147 0.000 0.793 29 K CB 2.545 34.981 32.500 -0.108 0.000 1.241 29 K HN 0.939 9.189 8.250 -0.000 0.000 0.431 30 G N 1.460 109.804 108.800 -0.760 0.000 2.663 30 G HA2 0.533 4.493 3.960 0.001 0.000 0.299 30 G HA3 0.533 4.493 3.960 0.001 0.000 0.299 30 G C -1.780 172.463 174.900 -1.094 0.000 1.372 30 G CA -0.686 43.829 45.100 -0.976 0.000 0.781 30 G HN 0.608 8.898 8.290 -0.000 0.000 0.491 31 E N -1.686 118.161 120.200 -0.588 0.000 2.412 31 E HA 0.735 5.085 4.350 0.001 0.000 0.279 31 E C -0.440 176.219 176.600 0.098 0.000 0.984 31 E CA -0.937 55.341 56.400 -0.204 0.000 0.788 31 E CB 1.983 31.609 29.700 -0.124 0.000 1.277 31 E HN 1.335 9.695 8.360 -0.000 0.000 0.455 32 G N 0.627 109.529 108.800 0.169 0.000 2.645 32 G HA2 0.256 4.217 3.960 0.001 0.000 0.292 32 G HA3 0.256 4.217 3.960 0.001 0.000 0.292 32 G C -1.586 173.359 174.900 0.074 0.000 1.415 32 G CA -0.901 44.283 45.100 0.140 0.000 0.785 32 G HN 0.407 8.697 8.290 -0.000 0.000 0.483 33 N N 0.765 119.495 118.700 0.049 0.000 2.500 33 N HA 0.352 5.092 4.740 0.001 0.000 0.236 33 N C -1.685 173.808 175.510 -0.027 0.000 1.022 33 N CA -1.899 51.169 53.050 0.030 0.000 0.935 33 N CB 2.218 40.739 38.487 0.056 0.000 1.147 33 N HN -0.035 8.345 8.380 -0.000 0.000 0.512 34 P HA -0.026 4.394 4.420 -0.000 0.000 0.217 34 P C 0.753 177.850 177.300 -0.338 0.000 1.150 34 P CA 1.237 64.144 63.100 -0.322 0.000 0.832 34 P CB 0.074 31.420 31.700 -0.590 0.000 0.787 35 F N -0.656 119.306 119.950 0.019 0.000 2.569 35 F HA 0.040 4.568 4.527 0.001 0.000 0.295 35 F C 2.079 177.887 175.800 0.013 0.000 1.115 35 F CA 0.538 58.546 58.000 0.013 0.000 1.450 35 F CB -0.305 38.703 39.000 0.013 0.000 1.107 35 F HN -0.162 8.138 8.300 -0.000 0.000 0.563 36 E N 0.039 120.330 120.200 0.152 0.000 2.474 36 E HA 0.135 4.486 4.350 0.001 0.000 0.194 36 E C 1.668 178.301 176.600 0.055 0.000 1.041 36 E CA 0.594 57.052 56.400 0.096 0.000 0.874 36 E CB -0.064 29.686 29.700 0.083 0.000 0.914 36 E HN 0.301 8.661 8.360 -0.000 0.000 0.498 37 G N 2.482 111.300 108.800 0.031 0.000 2.246 37 G HA2 -0.271 3.690 3.960 0.001 0.000 0.273 37 G HA3 -0.271 3.690 3.960 0.001 0.000 0.273 37 G C 0.359 175.268 174.900 0.014 0.000 1.055 37 G CA 0.920 46.025 45.100 0.009 0.000 0.851 37 G HN 0.327 8.617 8.290 -0.000 0.000 0.500 38 T N -2.763 111.806 114.554 0.025 0.000 2.887 38 T HA 0.804 5.155 4.350 0.001 0.000 0.288 38 T C -0.608 174.127 174.700 0.059 0.000 1.021 38 T CA 0.076 62.199 62.100 0.037 0.000 1.000 38 T CB 2.549 71.441 68.868 0.040 0.000 1.034 38 T HN 1.322 9.562 8.240 -0.000 0.000 0.467 39 Q N 0.916 120.764 119.800 0.080 0.000 2.472 39 Q HA 0.609 4.950 4.340 0.001 0.000 0.281 39 Q C -2.154 173.935 176.000 0.148 0.000 0.997 39 Q CA -1.020 54.874 55.803 0.151 0.000 0.828 39 Q CB 2.100 30.958 28.738 0.200 0.000 1.443 39 Q HN 0.632 8.902 8.270 -0.000 0.000 0.390 40 D N 2.313 122.812 120.400 0.164 0.000 2.819 40 D HA 0.607 5.248 4.640 0.001 0.000 0.232 40 D C -0.732 175.625 176.300 0.096 0.000 1.160 40 D CA -0.403 53.661 54.000 0.107 0.000 0.858 40 D CB 2.383 43.208 40.800 0.041 0.000 1.610 40 D HN 0.706 9.076 8.370 -0.000 0.000 0.481 41 M N -1.015 118.642 119.600 0.095 0.000 2.569 41 M HA 0.535 5.015 4.480 0.001 0.000 0.279 41 M C -1.901 174.413 176.300 0.023 0.000 1.253 41 M CA -0.856 54.469 55.300 0.042 0.000 0.867 41 M CB 3.011 35.738 32.600 0.212 0.000 1.727 41 M HN -0.111 8.179 8.290 -0.000 0.000 0.467 42 K N 1.774 122.164 120.400 -0.015 0.000 2.182 42 K HA 0.759 5.080 4.320 0.001 0.000 0.262 42 K C -1.560 175.040 176.600 0.000 0.000 0.957 42 K CA -0.539 55.733 56.287 -0.024 0.000 0.842 42 K CB 2.133 34.606 32.500 -0.046 0.000 1.099 42 K HN 0.582 8.832 8.250 -0.000 0.000 0.438 43 I N 1.461 122.012 120.570 -0.032 0.000 2.465 43 I HA 0.239 4.410 4.170 0.001 0.000 0.291 43 I C -0.508 175.565 176.117 -0.073 0.000 1.014 43 I CA -0.454 60.842 61.300 -0.007 0.000 1.093 43 I CB 1.986 40.015 38.000 0.049 0.000 1.267 43 I HN 0.556 8.766 8.210 -0.000 0.000 0.431 44 E N 5.377 125.568 120.200 -0.015 0.000 2.210 44 E HA 0.532 4.883 4.350 0.001 0.000 0.266 44 E C -1.495 175.116 176.600 0.019 0.000 0.883 44 E CA -0.785 55.598 56.400 -0.027 0.000 0.761 44 E CB 1.938 31.627 29.700 -0.018 0.000 1.156 44 E HN 0.398 8.758 8.360 -0.000 0.000 0.412 45 V N 7.241 127.155 119.914 0.001 0.000 2.405 45 V HA 0.064 4.185 4.120 0.001 0.000 0.264 45 V C 1.187 177.309 176.094 0.047 0.000 1.048 45 V CA 0.202 62.532 62.300 0.050 0.000 0.966 45 V CB 0.091 31.919 31.823 0.008 0.000 1.015 45 V HN 0.696 8.886 8.190 -0.000 0.000 0.477 46 I N 0.871 121.482 120.570 0.069 0.000 3.645 46 I HA 0.442 4.613 4.170 0.001 0.000 0.300 46 I C 0.532 176.682 176.117 0.056 0.000 1.260 46 I CA 0.460 61.790 61.300 0.050 0.000 1.365 46 I CB 0.338 38.365 38.000 0.044 0.000 1.077 46 I HN 0.497 8.707 8.210 -0.000 0.000 0.439 47 E N 0.860 121.107 120.200 0.077 0.000 2.321 47 E HA 0.479 4.830 4.350 0.001 0.000 0.278 47 E C -0.089 176.583 176.600 0.121 0.000 0.902 47 E CA -0.320 56.126 56.400 0.077 0.000 0.758 47 E CB 2.032 31.764 29.700 0.053 0.000 1.213 47 E HN 0.249 8.609 8.360 -0.000 0.000 0.426 48 G N 1.841 110.719 108.800 0.130 0.000 2.143 48 G HA2 -0.225 3.735 3.960 0.001 0.000 0.249 48 G HA3 -0.225 3.735 3.960 0.001 0.000 0.249 48 G C 0.379 175.475 174.900 0.326 0.000 0.981 48 G CA -0.109 45.136 45.100 0.242 0.000 0.665 48 G HN 0.716 9.006 8.290 -0.000 0.000 0.528 49 G N 0.095 108.981 108.800 0.143 0.000 2.451 49 G HA2 0.722 4.682 3.960 0.001 0.000 0.303 49 G HA3 0.722 4.682 3.960 0.001 0.000 0.303 49 G C -1.105 173.815 174.900 0.032 0.000 1.166 49 G CA -0.463 44.665 45.100 0.046 0.000 0.884 49 G HN 0.347 8.637 8.290 -0.000 0.000 0.514 50 P HA 0.177 4.597 4.420 -0.000 0.000 0.271 50 P C 0.002 177.201 177.300 -0.169 0.000 1.216 50 P CA -0.382 62.666 63.100 -0.087 0.000 0.776 50 P CB 1.048 32.697 31.700 -0.084 0.000 0.881 51 L N 5.127 126.185 121.223 -0.275 0.000 2.559 51 L HA 0.006 4.346 4.340 0.001 0.000 0.274 51 L C -0.991 175.551 176.870 -0.546 0.000 1.205 51 L CA -0.913 53.593 54.840 -0.557 0.000 0.907 51 L CB 0.062 41.645 42.059 -0.793 0.000 1.153 51 L HN 0.364 8.594 8.230 -0.000 0.000 0.490 52 P HA 0.105 4.525 4.420 -0.000 0.000 0.253 52 P C -0.802 176.420 177.300 -0.130 0.000 1.459 52 P CA 0.154 63.062 63.100 -0.319 0.000 0.908 52 P CB -0.198 31.309 31.700 -0.322 0.000 1.470 53 F N -2.828 117.022 119.950 -0.167 0.000 2.686 53 F HA 0.774 5.301 4.527 0.000 0.000 0.311 53 F C -0.844 174.905 175.800 -0.085 0.000 1.128 53 F CA -2.405 55.526 58.000 -0.114 0.000 0.946 53 F CB 0.404 39.333 39.000 -0.118 0.000 1.336 53 F HN -0.187 8.113 8.300 -0.000 0.000 0.457 54 A N 1.598 124.541 122.820 0.206 0.000 2.524 54 A HA 0.208 4.528 4.320 0.001 0.000 0.250 54 A C 0.509 178.201 177.584 0.179 0.000 1.078 54 A CA -0.144 51.969 52.037 0.127 0.000 0.761 54 A CB -0.646 18.414 19.000 0.100 0.000 1.012 54 A HN 0.972 9.122 8.150 -0.000 0.000 0.500 55 F N 2.104 122.023 119.950 -0.050 0.000 2.269 55 F HA -0.163 4.364 4.527 0.001 0.000 0.301 55 F C 1.482 177.300 175.800 0.030 0.000 1.082 55 F CA 2.080 60.052 58.000 -0.047 0.000 1.360 55 F CB 0.044 38.986 39.000 -0.096 0.000 1.041 55 F HN 0.704 9.004 8.300 -0.000 0.000 0.512 56 D N 1.086 121.508 120.400 0.036 0.000 2.203 56 D HA -0.253 4.388 4.640 0.001 0.000 0.199 56 D C 2.287 178.513 176.300 -0.124 0.000 0.997 56 D CA 2.006 55.987 54.000 -0.031 0.000 0.863 56 D CB -0.608 40.210 40.800 0.029 0.000 0.928 56 D HN 0.611 8.981 8.370 -0.000 0.000 0.458 57 I N -2.232 118.282 120.570 -0.094 0.000 2.916 57 I HA -0.112 4.058 4.170 0.001 0.000 0.267 57 I C 1.695 177.713 176.117 -0.165 0.000 1.263 57 I CA 0.901 62.140 61.300 -0.102 0.000 1.471 57 I CB -0.225 37.727 38.000 -0.080 0.000 1.089 57 I HN -0.086 8.124 8.210 -0.000 0.000 0.468 58 L N -0.091 120.930 121.223 -0.336 0.000 2.590 58 L HA 0.156 4.496 4.340 0.001 0.000 0.227 58 L C 2.441 179.081 176.870 -0.382 0.000 1.099 58 L CA 0.058 54.671 54.840 -0.379 0.000 0.872 58 L CB -0.202 41.527 42.059 -0.549 0.000 1.088 58 L HN 0.112 8.342 8.230 -0.000 0.000 0.479 59 S N 0.336 115.799 115.700 -0.396 0.000 2.374 59 S HA -0.207 4.263 4.470 0.001 0.000 0.227 59 S C 1.995 176.550 174.600 -0.075 0.000 1.037 59 S CA 2.245 60.338 58.200 -0.179 0.000 1.024 59 S CB -0.385 62.772 63.200 -0.072 0.000 0.861 59 S HN 0.636 8.946 8.310 -0.000 0.000 0.456 60 T N -1.192 113.317 114.554 -0.075 0.000 3.160 60 T HA 0.182 4.533 4.350 0.001 0.000 0.257 60 T C 1.254 175.930 174.700 -0.040 0.000 1.147 60 T CA 0.716 62.789 62.100 -0.045 0.000 1.064 60 T CB -0.045 68.798 68.868 -0.041 0.000 0.949 60 T HN 0.193 8.433 8.240 -0.000 0.000 0.526 61 S N -0.378 115.297 115.700 -0.042 0.000 2.523 61 S HA 0.317 4.788 4.470 0.001 0.000 0.217 61 S C 0.988 175.593 174.600 0.007 0.000 0.996 61 S CA -0.631 57.559 58.200 -0.017 0.000 0.921 61 S CB -0.070 63.128 63.200 -0.003 0.000 0.829 61 S HN 0.584 8.894 8.310 -0.000 0.000 0.495 62 C N 0.000 119.311 119.300 0.019 0.000 2.653 62 C HA 0.000 4.460 4.460 0.001 0.000 0.325 62 C CA 0.000 59.069 59.018 0.084 0.000 1.963 62 C CB 0.000 27.832 27.740 0.154 0.000 2.134 62 C HN 0.000 8.230 8.230 -0.000 0.000 0.568