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 2ju4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLEPPKAEX RSATRVMGGP XTPRKGPPKX KQRQTRQXKS KPPKKGVQGX DATA SEQUENCE GDDIPGMEGX GTDITVIXPW EAXNHXELHE LAQYGI 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 N N 1.138 119.838 118.700 -0.000 0.000 2.715 2 N HA -0.340 4.399 4.740 -0.001 0.000 0.166 2 N C -1.842 173.668 175.510 -0.000 0.000 0.833 2 N CA 0.531 53.581 53.050 -0.001 0.000 0.899 2 N CB -0.242 38.245 38.487 -0.001 0.000 0.775 2 N HN 0.033 8.412 8.380 -0.000 0.000 0.716 3 L N 0.491 121.714 121.223 -0.000 0.000 2.456 3 L HA 0.021 4.361 4.340 -0.000 0.000 0.257 3 L C -0.107 176.763 176.870 -0.000 0.000 1.162 3 L CA -0.277 54.563 54.840 -0.000 0.000 0.808 3 L CB 0.485 42.544 42.059 -0.000 0.000 1.136 3 L HN 0.033 8.262 8.230 -0.001 0.000 0.466 4 E N -0.158 120.042 120.200 0.000 0.000 2.404 4 E HA -0.068 4.282 4.350 0.000 0.000 0.261 4 E C -1.452 175.148 176.600 0.000 0.000 1.074 4 E CA -1.385 55.015 56.400 0.000 0.000 0.917 4 E CB 0.004 29.705 29.700 0.001 0.000 0.965 4 E HN 0.023 8.384 8.360 0.000 0.000 0.433 5 P HA -0.038 4.382 4.420 0.000 0.000 0.255 5 P C -2.094 175.206 177.300 0.001 0.000 1.151 5 P CA -0.423 62.677 63.100 0.000 0.000 0.767 5 P CB -0.507 31.193 31.700 0.001 0.000 0.736 6 P HA 0.183 4.603 4.420 0.001 0.000 0.276 6 P C -0.762 176.539 177.300 0.001 0.000 1.244 6 P CA -0.674 62.426 63.100 0.000 0.000 0.801 6 P CB 1.740 33.439 31.700 -0.000 0.000 1.006 7 K N 0.951 121.352 120.400 0.001 0.000 2.449 7 K HA 0.005 4.326 4.320 0.002 0.000 0.237 7 K C -0.223 176.378 176.600 0.002 0.000 1.265 7 K CA -0.279 56.010 56.287 0.002 0.000 1.193 7 K CB -1.785 30.717 32.500 0.004 0.000 1.515 7 K HN 0.362 8.613 8.250 0.001 0.000 0.259 8 A N 3.973 126.793 122.820 0.001 0.000 3.063 8 A HA 0.039 4.359 4.320 -0.000 0.000 0.263 8 A C -0.699 176.886 177.584 0.001 0.000 1.736 8 A CA 0.243 52.280 52.037 0.000 0.000 1.408 8 A CB -1.106 17.893 19.000 -0.001 0.000 1.108 8 A HN 0.246 8.339 8.150 0.001 0.058 0.621 12 S N 0.616 116.326 115.700 0.017 0.000 2.380 12 S HA -0.323 4.159 4.470 0.019 0.000 0.229 12 S C 0.105 174.721 174.600 0.027 0.000 1.043 12 S CA 1.713 59.926 58.200 0.022 0.000 1.038 12 S CB 0.287 63.503 63.200 0.026 0.000 0.872 12 S HN 0.135 8.454 8.310 0.016 0.000 0.456 13 A N -1.014 121.823 122.820 0.027 0.000 2.482 13 A HA -0.079 4.266 4.320 0.042 0.000 0.249 13 A C -0.728 176.872 177.584 0.026 0.000 1.114 13 A CA 1.077 53.133 52.037 0.031 0.000 0.797 13 A CB 0.282 19.297 19.000 0.025 0.000 1.067 13 A HN -0.164 7.995 8.150 0.024 0.005 0.514 14 T N -2.660 111.910 114.554 0.027 0.000 3.520 14 T HA 0.031 4.391 4.350 0.017 0.000 0.153 14 T C -0.283 174.429 174.700 0.020 0.000 0.781 14 T CA 0.818 62.931 62.100 0.021 0.000 0.867 14 T CB 0.767 69.648 68.868 0.022 0.000 1.024 14 T HN -0.024 8.235 8.240 0.032 0.000 0.273 15 R N 0.774 121.288 120.500 0.025 0.000 2.397 15 R HA 0.170 4.520 4.340 0.017 0.000 0.241 15 R C 0.582 176.899 176.300 0.028 0.000 0.914 15 R CA 0.147 56.261 56.100 0.022 0.000 1.071 15 R CB 0.087 30.399 30.300 0.020 0.000 1.116 15 R HN 0.191 8.478 8.270 0.029 0.000 0.524 16 V N 2.907 122.843 119.914 0.037 0.000 3.111 16 V HA -0.049 4.098 4.120 0.046 0.000 0.381 16 V C -1.438 174.670 176.094 0.024 0.000 1.387 16 V CA 0.251 62.578 62.300 0.044 0.000 1.550 16 V CB -1.350 30.517 31.823 0.073 0.000 1.305 16 V HN -0.020 8.138 8.190 0.039 0.056 0.494 17 M N 0.651 120.261 119.600 0.016 0.000 2.569 17 M HA 0.007 4.487 4.480 0.001 0.000 0.287 17 M C -1.500 174.802 176.300 0.005 0.000 1.130 17 M CA -0.185 55.119 55.300 0.006 0.000 0.885 17 M CB 2.464 35.067 32.600 0.006 0.000 1.759 17 M HN -0.255 7.945 8.290 0.017 0.101 0.515 18 G N 1.872 110.672 108.800 0.001 0.000 2.660 18 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.215 18 G HA3 -0.191 3.770 3.960 0.002 0.000 0.215 18 G C -1.126 173.774 174.900 0.001 0.000 1.345 18 G CA -0.886 44.215 45.100 0.001 0.000 0.877 18 G HN 0.293 8.581 8.290 -0.002 0.000 0.549 19 G N -1.634 107.167 108.800 0.001 0.000 2.781 19 G HA2 0.272 4.233 3.960 0.002 0.000 0.683 19 G HA3 0.272 4.233 3.960 0.003 0.000 0.683 19 G C -0.960 173.940 174.900 0.000 0.000 1.390 19 G CA 0.435 45.536 45.100 0.002 0.000 0.850 19 G HN 1.185 9.476 8.290 0.001 0.000 0.557 23 P HA -0.082 4.331 4.420 -0.011 0.000 0.272 23 P C -1.017 176.278 177.300 -0.008 0.000 1.243 23 P CA -0.487 62.607 63.100 -0.010 0.000 0.803 23 P CB 0.636 32.330 31.700 -0.011 0.000 0.974 24 R N 1.483 121.978 120.500 -0.008 0.000 2.518 24 R HA 0.138 4.475 4.340 -0.006 0.000 0.296 24 R C -0.672 175.624 176.300 -0.007 0.000 1.080 24 R CA -0.344 55.752 56.100 -0.007 0.000 0.922 24 R CB 1.679 31.975 30.300 -0.006 0.000 1.184 24 R HN 0.059 8.323 8.270 -0.010 0.000 0.445 25 K N -0.567 119.829 120.400 -0.007 0.000 3.048 25 K HA -0.208 4.109 4.320 -0.006 0.000 0.274 25 K C -0.195 176.400 176.600 -0.008 0.000 1.098 25 K CA 0.243 56.526 56.287 -0.007 0.000 0.807 25 K CB -1.169 31.327 32.500 -0.006 0.000 1.217 25 K HN 0.515 8.761 8.250 -0.006 0.000 0.477 26 G N -1.523 107.272 108.800 -0.009 0.000 2.953 26 G HA2 -0.335 3.619 3.960 -0.011 0.000 0.421 26 G HA3 -0.335 3.620 3.960 -0.010 0.000 0.421 26 G C -2.353 172.540 174.900 -0.012 0.000 1.531 26 G CA -0.741 44.352 45.100 -0.010 0.000 0.971 26 G HN -0.374 7.868 8.290 -0.008 0.043 0.558 27 P HA -0.026 4.384 4.420 -0.017 0.000 0.269 27 P C -1.760 175.532 177.300 -0.013 0.000 1.200 27 P CA -0.714 62.377 63.100 -0.015 0.000 0.779 27 P CB -0.295 31.395 31.700 -0.017 0.000 0.841 28 P HA -0.142 4.272 4.420 -0.010 0.000 0.271 28 P C -0.843 176.452 177.300 -0.009 0.000 1.212 28 P CA 0.297 63.391 63.100 -0.011 0.000 0.788 28 P CB 0.508 32.202 31.700 -0.011 0.000 0.865 32 Q N 0.558 120.356 119.800 -0.003 0.000 2.392 32 Q HA 0.072 4.411 4.340 -0.002 0.000 0.246 32 Q C -2.375 173.623 176.000 -0.002 0.000 0.705 32 Q CA 0.094 55.896 55.803 -0.003 0.000 1.040 32 Q CB 0.561 29.297 28.738 -0.003 0.000 1.404 32 Q HN -0.393 7.875 8.270 -0.003 0.000 0.359 33 R N 0.801 121.300 120.500 -0.002 0.000 2.488 33 R HA -0.254 4.085 4.340 -0.002 0.000 0.317 33 R C -0.414 175.885 176.300 -0.001 0.000 0.941 33 R CA 1.767 57.865 56.100 -0.002 0.000 1.076 33 R CB -0.202 30.097 30.300 -0.001 0.000 0.917 33 R HN -0.050 8.218 8.270 -0.002 0.000 0.407 34 Q N 4.315 124.114 119.800 -0.001 0.000 1.650 34 Q HA 0.087 4.427 4.340 -0.000 0.000 0.145 34 Q C -1.126 174.873 176.000 -0.001 0.000 0.480 34 Q CA 0.620 56.423 55.803 -0.001 0.000 0.791 34 Q CB 1.387 30.124 28.738 -0.001 0.000 0.867 34 Q HN 0.351 8.620 8.270 -0.002 0.000 0.209 35 T N -1.893 112.660 114.554 -0.002 0.000 4.143 35 T HA 0.219 4.567 4.350 -0.003 0.000 0.306 35 T C 0.197 174.895 174.700 -0.004 0.000 0.925 35 T CA 0.377 62.476 62.100 -0.003 0.000 1.014 35 T CB 0.368 69.234 68.868 -0.002 0.000 1.115 35 T HN 0.202 8.441 8.240 -0.002 0.000 0.464 36 R N -0.657 119.840 120.500 -0.004 0.000 2.280 36 R HA 0.096 4.433 4.340 -0.005 0.000 0.195 36 R C 0.400 176.697 176.300 -0.006 0.000 0.935 36 R CA 0.715 56.813 56.100 -0.005 0.000 1.033 36 R CB 0.130 30.428 30.300 -0.005 0.000 0.964 36 R HN 0.529 8.797 8.270 -0.004 0.000 0.489 40 S N 0.230 115.920 115.700 -0.016 0.000 7.144 40 S HA 0.103 4.559 4.470 -0.023 0.000 0.060 40 S C -1.700 172.891 174.600 -0.015 0.000 1.471 40 S CA -0.583 57.604 58.200 -0.021 0.000 1.045 40 S CB 0.550 63.730 63.200 -0.033 0.000 1.256 40 S HN 0.305 8.608 8.310 -0.011 0.000 0.546 41 K N 2.818 123.212 120.400 -0.011 0.000 2.328 41 K HA 0.415 4.733 4.320 -0.005 0.000 0.246 41 K C -2.884 173.716 176.600 0.001 0.000 0.955 41 K CA -2.402 53.883 56.287 -0.004 0.000 0.817 41 K CB 0.433 32.933 32.500 -0.000 0.000 1.208 41 K HN -0.327 7.916 8.250 -0.012 0.000 0.432 42 P HA -0.117 4.304 4.420 0.002 0.000 0.271 42 P C -2.091 175.213 177.300 0.006 0.000 1.197 42 P CA -0.878 62.224 63.100 0.003 0.000 0.777 42 P CB -0.475 31.227 31.700 0.004 0.000 0.827 43 P HA -0.025 4.401 4.420 0.010 0.000 0.276 43 P C -1.452 175.854 177.300 0.010 0.000 1.230 43 P CA 0.160 63.265 63.100 0.009 0.000 0.776 43 P CB 0.668 32.373 31.700 0.007 0.000 0.888 44 K N 2.482 122.890 120.400 0.014 0.000 1.646 44 K HA 0.148 4.475 4.320 0.012 0.000 0.290 44 K C -2.232 174.378 176.600 0.017 0.000 0.812 44 K CA -0.392 55.904 56.287 0.014 0.000 0.389 44 K CB 1.520 34.029 32.500 0.015 0.000 2.951 44 K HN 0.039 8.298 8.250 0.016 0.000 1.045 45 K N -0.055 120.356 120.400 0.019 0.000 2.557 45 K HA 0.067 4.521 4.320 0.022 -0.122 0.257 45 K C -0.241 176.372 176.600 0.023 0.000 0.933 45 K CA -0.354 55.945 56.287 0.020 0.000 0.820 45 K CB 2.062 34.571 32.500 0.015 0.000 1.330 45 K HN -0.097 8.165 8.250 0.019 0.000 0.432 46 G N 6.913 115.728 108.800 0.026 0.000 4.766 46 G HA2 -0.483 3.488 3.960 0.019 0.000 0.314 46 G HA3 -0.483 3.486 3.960 0.015 0.000 0.314 46 G C 0.197 175.123 174.900 0.042 0.000 1.427 46 G CA 1.333 46.448 45.100 0.023 0.000 1.024 46 G HN 0.564 8.870 8.290 0.028 0.000 0.754 47 V N 2.929 122.869 119.914 0.042 0.000 2.231 47 V HA -0.443 3.727 4.120 0.082 0.000 0.250 47 V C 1.598 177.752 176.094 0.100 0.000 1.058 47 V CA 3.276 65.618 62.300 0.070 0.000 1.022 47 V CB -0.247 31.605 31.823 0.049 0.000 0.640 47 V HN -0.194 7.994 8.190 0.029 0.020 0.445 48 Q N -0.928 118.911 119.800 0.064 0.000 1.937 48 Q HA -0.118 4.252 4.340 0.051 0.000 0.198 48 Q C 0.712 176.751 176.000 0.064 0.000 0.977 48 Q CA 1.833 57.668 55.803 0.054 0.000 0.836 48 Q CB 0.839 29.596 28.738 0.030 0.000 0.899 48 Q HN 0.250 8.548 8.270 0.047 0.000 0.437 52 D N 0.869 121.276 120.400 0.011 0.000 2.045 52 D HA 0.242 4.888 4.640 0.010 0.000 0.280 52 D C 0.895 177.200 176.300 0.008 0.000 1.117 52 D CA 1.306 55.312 54.000 0.010 0.000 1.001 52 D CB 1.560 42.367 40.800 0.011 0.000 1.159 52 D HN 0.236 8.613 8.370 0.012 0.000 0.477 53 D N -3.818 116.586 120.400 0.007 0.000 2.278 53 D HA 0.039 4.682 4.640 0.005 0.000 0.228 53 D C -0.926 175.377 176.300 0.005 0.000 1.364 53 D CA 0.130 54.133 54.000 0.006 0.000 1.345 53 D CB 1.502 42.305 40.800 0.005 0.000 1.961 53 D HN 0.212 8.586 8.370 0.008 0.000 0.396 54 I N 1.573 122.146 120.570 0.005 0.000 2.796 54 I HA 0.398 4.570 4.170 0.004 0.000 0.279 54 I C -2.527 173.594 176.117 0.006 0.000 1.289 54 I CA -2.455 58.848 61.300 0.005 0.000 1.021 54 I CB 1.141 39.143 38.000 0.004 0.000 1.414 54 I HN -0.547 7.758 8.210 0.006 -0.091 0.562 55 P HA -0.076 4.350 4.420 0.009 0.000 0.270 55 P C 0.442 177.746 177.300 0.007 0.000 1.221 55 P CA 0.474 63.579 63.100 0.008 0.000 0.788 55 P CB 0.532 32.236 31.700 0.008 0.000 0.904 56 G N -1.225 107.579 108.800 0.008 0.000 2.143 56 G HA2 -0.265 3.700 3.960 0.008 0.000 0.249 56 G HA3 -0.265 3.698 3.960 0.005 0.000 0.249 56 G C -0.772 174.132 174.900 0.007 0.000 0.981 56 G CA 0.265 45.369 45.100 0.007 0.000 0.665 56 G HN 0.444 8.739 8.290 0.010 0.000 0.528 57 M N -2.233 117.371 119.600 0.007 0.000 1.893 57 M HA 0.082 4.566 4.480 0.007 0.000 0.389 57 M C -1.307 174.997 176.300 0.007 0.000 0.807 57 M CA 0.987 56.291 55.300 0.007 0.000 1.178 57 M CB 1.241 33.845 32.600 0.005 0.000 2.351 57 M HN -0.279 7.969 8.290 0.008 0.047 0.819 58 E N -4.641 115.564 120.200 0.008 0.000 2.371 58 E HA 0.095 4.450 4.350 0.008 0.000 0.174 58 E C 0.121 176.727 176.600 0.010 0.000 0.913 58 E CA 0.006 56.411 56.400 0.008 0.000 1.371 58 E CB 0.377 30.082 29.700 0.007 0.000 1.791 58 E HN 0.119 8.484 8.360 0.008 0.000 0.765 62 T N -0.201 114.364 114.554 0.019 0.000 2.990 62 T HA 0.162 4.522 4.350 0.016 0.000 0.237 62 T C -0.246 174.467 174.700 0.021 0.000 1.009 62 T CA 0.463 62.573 62.100 0.017 0.000 1.195 62 T CB 0.878 69.754 68.868 0.013 0.000 0.885 62 T HN -0.463 7.788 8.240 0.019 0.000 0.424 63 D N -0.145 120.270 120.400 0.024 0.000 2.355 63 D HA -0.022 4.633 4.640 0.024 0.000 0.253 63 D C -0.166 176.160 176.300 0.042 0.000 1.187 63 D CA 1.783 55.801 54.000 0.030 0.000 0.900 63 D CB -0.665 40.155 40.800 0.032 0.000 0.915 63 D HN 0.291 8.675 8.370 0.023 0.000 0.516 64 I N -5.510 115.086 120.570 0.042 0.000 4.317 64 I HA 0.068 4.280 4.170 0.071 0.000 0.289 64 I C 0.287 176.438 176.117 0.056 0.000 1.164 64 I CA 0.457 61.790 61.300 0.056 0.000 1.312 64 I CB 1.302 39.330 38.000 0.047 0.000 1.569 64 I HN -0.455 7.614 8.210 0.034 0.162 0.450 65 T N 1.684 116.263 114.554 0.042 0.000 2.904 65 T HA -0.152 4.225 4.350 0.046 0.000 0.267 65 T C 1.065 175.787 174.700 0.037 0.000 1.059 65 T CA 3.674 65.798 62.100 0.039 0.000 1.137 65 T CB 0.339 69.223 68.868 0.028 0.000 0.879 65 T HN -0.378 7.883 8.240 0.035 0.000 0.467 66 V N -1.069 118.863 119.914 0.030 0.000 2.521 66 V HA -0.017 4.115 4.120 0.020 0.000 0.239 66 V C -0.314 175.793 176.094 0.022 0.000 1.053 66 V CA 2.401 64.714 62.300 0.021 0.000 1.073 66 V CB 1.144 32.974 31.823 0.012 0.000 0.746 66 V HN -0.581 7.609 8.190 0.029 0.017 0.476 70 W N 1.283 122.597 121.300 0.024 0.000 2.392 70 W HA -0.092 4.579 4.660 0.019 0.000 0.279 70 W C 0.657 177.185 176.519 0.015 0.000 1.225 70 W CA 1.268 58.623 57.345 0.018 0.000 1.233 70 W CB 0.010 29.478 29.460 0.013 0.000 1.122 70 W HN -0.073 8.311 8.180 0.339 0.000 0.561 71 E N -0.174 119.936 120.200 -0.149 0.000 2.004 71 E HA -0.128 3.850 4.350 -0.620 0.000 0.194 71 E C 0.691 177.173 176.600 -0.197 0.000 0.981 71 E CA 1.345 57.550 56.400 -0.325 0.000 0.842 71 E CB -0.406 29.187 29.700 -0.179 0.000 0.796 71 E HN -0.310 8.054 8.360 0.045 0.023 0.477 78 L N 0.090 121.138 121.223 -0.290 0.000 2.341 78 L HA 0.175 4.384 4.340 -0.220 0.000 0.267 78 L C -0.871 175.798 176.870 -0.335 0.000 1.022 78 L CA -0.623 53.989 54.840 -0.381 0.000 0.844 78 L CB 1.314 42.998 42.059 -0.625 0.000 1.436 78 L HN -0.309 7.740 8.230 -0.302 0.000 0.483 79 H N -1.324 117.737 119.070 -0.016 0.000 2.750 79 H HA -0.127 4.427 4.556 -0.003 0.000 0.327 79 H C -0.658 174.670 175.328 0.001 0.000 1.199 79 H CA 0.159 56.205 56.048 -0.004 0.000 1.149 79 H CB -2.202 27.563 29.762 0.004 0.000 1.543 79 H HN 0.340 8.638 8.280 0.030 0.000 0.427 80 E N -3.208 117.046 120.200 0.090 0.000 2.400 80 E HA -0.137 4.248 4.350 0.058 0.000 0.195 80 E C 0.817 177.468 176.600 0.086 0.000 1.012 80 E CA 0.853 57.288 56.400 0.058 0.000 0.875 80 E CB 0.423 30.130 29.700 0.013 0.000 0.859 80 E HN 0.050 8.456 8.360 0.076 0.000 0.498 81 L N -0.562 120.707 121.223 0.077 0.000 2.376 81 L HA -0.105 4.279 4.340 0.073 0.000 0.219 81 L C 1.207 178.139 176.870 0.103 0.000 1.133 81 L CA 1.715 56.592 54.840 0.061 0.000 0.816 81 L CB -1.318 40.738 42.059 -0.005 0.000 0.933 81 L HN -0.126 8.116 8.230 0.077 0.034 0.449 82 A N -3.585 119.295 122.820 0.101 0.000 2.263 82 A HA -0.261 4.110 4.320 0.084 0.000 0.205 82 A C 1.086 178.750 177.584 0.134 0.000 1.226 82 A CA 1.071 53.167 52.037 0.100 0.000 0.810 82 A CB -1.036 18.012 19.000 0.080 0.000 0.784 82 A HN 0.050 8.219 8.150 0.102 0.043 0.486 83 Q N -1.613 118.296 119.800 0.181 0.000 2.311 83 Q HA -0.258 4.150 4.340 0.112 0.000 0.203 83 Q C 1.965 178.060 176.000 0.158 0.000 0.954 83 Q CA 1.934 57.833 55.803 0.159 0.000 0.885 83 Q CB 0.081 28.910 28.738 0.152 0.000 0.963 83 Q HN -0.446 7.791 8.270 0.199 0.151 0.471 84 Y N -1.497 118.817 120.300 0.024 0.000 2.509 84 Y HA -0.183 4.380 4.550 0.022 0.000 0.293 84 Y C 0.833 176.744 175.900 0.018 0.000 1.133 84 Y CA 1.014 59.126 58.100 0.020 0.000 1.283 84 Y CB 0.389 38.858 38.460 0.014 0.000 1.001 84 Y HN -0.651 7.906 8.280 0.506 0.027 0.555 85 G N -2.652 106.244 108.800 0.160 0.000 2.162 85 G HA2 -0.434 3.568 3.960 0.071 0.000 0.260 85 G HA3 -0.434 3.565 3.960 0.065 0.000 0.260 85 G C -0.334 174.616 174.900 0.083 0.000 0.976 85 G CA 0.092 45.245 45.100 0.088 0.000 0.655 85 G HN -0.448 7.804 8.290 0.177 0.144 0.533 86 I N 0.000 120.637 120.570 0.112 0.000 2.984 86 I HA 0.000 4.209 4.170 0.066 0.000 0.288 86 I CA 0.000 61.343 61.300 0.071 0.000 1.566 86 I CB 0.000 38.040 38.000 0.066 0.000 1.214 86 I HN 0.000 8.245 8.210 0.170 0.066 0.494