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 1r1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYDKIAAQG EVVRKLKAEK APKAKVTEAV ECLLSLKAEY KEKTGKEYVP DATA SEQUENCE GLEHHH 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 4.642 4.480 0.270 0.000 0.227 1 M C 0.000 176.401 176.300 0.168 0.000 1.140 1 M CA 0.000 55.418 55.300 0.196 0.000 0.988 1 M CB 0.000 32.701 32.600 0.168 0.000 1.302 2 V N 1.123 121.108 119.914 0.117 0.000 3.007 2 V HA 0.394 4.511 4.120 -0.005 0.000 0.311 2 V C -2.725 173.268 176.094 -0.169 0.000 1.120 2 V CA -0.518 61.769 62.300 -0.022 0.000 0.980 2 V CB 3.520 35.311 31.823 -0.053 0.000 1.033 2 V HN 0.113 8.404 8.190 0.169 0.000 0.429 3 Y N 1.311 121.219 120.300 -0.654 0.000 2.322 3 Y HA 0.505 4.558 4.550 -0.828 0.000 0.324 3 Y C -1.713 173.909 175.900 -0.465 0.000 1.027 3 Y CA -2.397 55.188 58.100 -0.857 0.000 1.179 3 Y CB 1.183 38.727 38.460 -1.526 0.000 1.136 3 Y HN 0.061 7.989 8.280 -0.586 0.000 0.449 4 D N 6.099 126.327 120.400 -0.286 0.000 1.865 4 D HA -0.214 4.261 4.640 -0.275 0.000 0.279 4 D C 1.413 177.607 176.300 -0.178 0.000 1.015 4 D CA 1.652 55.522 54.000 -0.218 0.000 0.925 4 D CB 0.137 40.880 40.800 -0.095 0.000 1.252 4 D HN 0.356 8.609 8.370 -0.195 0.000 0.480 5 K N -1.733 118.622 120.400 -0.076 0.000 2.127 5 K HA -0.372 3.919 4.320 -0.047 0.000 0.212 5 K C 2.012 178.600 176.600 -0.020 0.000 1.050 5 K CA 3.179 59.444 56.287 -0.036 0.000 0.929 5 K CB -0.413 32.091 32.500 0.007 0.000 0.715 5 K HN 0.391 8.613 8.250 -0.046 0.000 0.457 6 I N -2.360 118.220 120.570 0.017 0.000 2.163 6 I HA -0.343 3.882 4.170 0.093 0.000 0.243 6 I C 0.965 177.154 176.117 0.121 0.000 1.085 6 I CA 2.557 63.922 61.300 0.109 0.000 1.347 6 I CB -0.171 37.934 38.000 0.174 0.000 1.044 6 I HN -0.363 7.837 8.210 0.003 0.011 0.408 7 A N -1.563 121.220 122.820 -0.062 0.000 1.897 7 A HA -0.369 3.974 4.320 0.039 0.000 0.215 7 A C 1.586 179.060 177.584 -0.184 0.000 1.181 7 A CA 2.683 54.538 52.037 -0.303 0.000 0.620 7 A CB -1.016 17.266 19.000 -1.196 0.000 0.821 7 A HN -0.440 7.528 8.150 -0.186 0.071 0.443 8 A N -1.003 121.705 122.820 -0.187 0.000 1.870 8 A HA -0.437 3.800 4.320 -0.138 0.000 0.219 8 A C 2.426 179.969 177.584 -0.067 0.000 1.286 8 A CA 3.167 55.132 52.037 -0.120 0.000 0.682 8 A CB -0.610 18.335 19.000 -0.091 0.000 0.844 8 A HN 0.585 8.479 8.150 -0.228 0.119 0.460 9 Q N -3.043 116.736 119.800 -0.035 0.000 2.398 9 Q HA -0.080 4.247 4.340 -0.022 0.000 0.204 9 Q C 2.334 178.334 176.000 -0.001 0.000 0.932 9 Q CA 1.524 57.318 55.803 -0.015 0.000 0.916 9 Q CB -0.447 28.289 28.738 -0.004 0.000 1.024 9 Q HN -0.384 7.868 8.270 -0.030 0.000 0.504 10 G N 1.240 110.048 108.800 0.013 0.000 2.491 10 G HA2 -0.418 3.570 3.960 0.045 0.000 0.218 10 G HA3 -0.418 3.681 3.960 0.079 -0.091 0.218 10 G C 0.861 175.773 174.900 0.021 0.000 1.180 10 G CA 2.195 47.319 45.100 0.042 0.000 0.774 10 G HN -0.369 7.817 8.290 0.007 0.108 0.562 11 E N 1.331 121.530 120.200 -0.001 0.000 2.204 11 E HA -0.308 4.043 4.350 0.002 0.000 0.194 11 E C 2.233 178.825 176.600 -0.014 0.000 0.989 11 E CA 2.463 58.856 56.400 -0.011 0.000 0.824 11 E CB -0.499 29.179 29.700 -0.036 0.000 0.756 11 E HN 0.040 8.388 8.360 -0.020 0.000 0.477 12 V N 1.816 121.719 119.914 -0.017 0.000 2.252 12 V HA -0.513 3.596 4.120 -0.018 0.000 0.249 12 V C 2.082 178.171 176.094 -0.009 0.000 1.056 12 V CA 4.417 66.708 62.300 -0.015 0.000 1.022 12 V CB -0.348 31.466 31.823 -0.014 0.000 0.641 12 V HN -0.743 7.306 8.190 -0.020 0.129 0.445 13 V N -0.620 119.292 119.914 -0.004 0.000 2.358 13 V HA -0.631 3.486 4.120 -0.005 0.000 0.246 13 V C 1.582 177.673 176.094 -0.004 0.000 1.047 13 V CA 4.376 66.674 62.300 -0.003 0.000 1.035 13 V CB -0.321 31.502 31.823 -0.000 0.000 0.658 13 V HN -0.500 7.689 8.190 -0.001 0.000 0.452 14 R N -1.011 119.488 120.500 -0.003 0.000 2.103 14 R HA -0.420 3.916 4.340 -0.007 0.000 0.242 14 R C 2.419 178.715 176.300 -0.008 0.000 1.142 14 R CA 3.843 59.940 56.100 -0.005 0.000 0.960 14 R CB -0.508 29.791 30.300 -0.001 0.000 0.858 14 R HN -0.457 7.752 8.270 0.001 0.062 0.439 15 K N -0.535 119.860 120.400 -0.009 0.000 2.062 15 K HA -0.227 4.087 4.320 -0.010 0.000 0.205 15 K C 2.233 178.828 176.600 -0.009 0.000 1.051 15 K CA 3.175 59.456 56.287 -0.010 0.000 0.941 15 K CB -0.118 32.374 32.500 -0.013 0.000 0.719 15 K HN 0.052 8.188 8.250 -0.009 0.109 0.440 16 L N -0.654 120.564 121.223 -0.008 0.000 1.970 16 L HA -0.358 3.977 4.340 -0.007 0.000 0.212 16 L C 1.885 178.751 176.870 -0.006 0.000 1.071 16 L CA 3.725 58.560 54.840 -0.007 0.000 0.751 16 L CB -0.157 41.898 42.059 -0.007 0.000 0.889 16 L HN -0.156 7.984 8.230 -0.008 0.086 0.432 17 K N -2.878 117.518 120.400 -0.006 0.000 2.152 17 K HA -0.351 3.966 4.320 -0.005 0.000 0.206 17 K C 2.606 179.203 176.600 -0.005 0.000 1.048 17 K CA 2.596 58.879 56.287 -0.005 0.000 0.933 17 K CB -0.967 31.530 32.500 -0.005 0.000 0.721 17 K HN 0.121 8.367 8.250 -0.007 0.000 0.447 18 A N 0.093 122.909 122.820 -0.006 0.000 1.873 18 A HA -0.095 4.221 4.320 -0.006 0.000 0.215 18 A C 1.802 179.383 177.584 -0.005 0.000 1.186 18 A CA 2.441 54.474 52.037 -0.006 0.000 0.616 18 A CB -0.566 18.429 19.000 -0.008 0.000 0.823 18 A HN -0.471 7.564 8.150 -0.007 0.110 0.442 19 E N -3.607 116.590 120.200 -0.006 0.000 2.494 19 E HA -0.048 4.299 4.350 -0.005 0.000 0.193 19 E C -1.188 175.409 176.600 -0.004 0.000 1.074 19 E CA -0.036 56.361 56.400 -0.005 0.000 0.867 19 E CB 0.268 29.965 29.700 -0.006 0.000 0.924 19 E HN -0.304 8.053 8.360 -0.006 0.000 0.502 20 K N -3.446 116.952 120.400 -0.004 0.000 6.004 20 K HA -0.329 3.989 4.320 -0.003 0.000 0.832 20 K C -1.956 174.642 176.600 -0.004 0.000 1.898 20 K CA 0.634 56.919 56.287 -0.003 0.000 1.619 20 K CB -1.659 30.840 32.500 -0.002 0.000 2.304 20 K HN -0.528 7.493 8.250 -0.004 0.227 0.279 21 A N 3.322 126.139 122.820 -0.004 0.000 2.504 21 A HA 0.384 4.701 4.320 -0.004 0.000 0.285 21 A C -2.701 174.880 177.584 -0.005 0.000 1.261 21 A CA -1.527 50.507 52.037 -0.005 0.000 0.741 21 A CB 1.715 20.712 19.000 -0.005 0.000 1.327 21 A HN -0.161 7.987 8.150 -0.004 0.000 0.441 22 P HA 0.231 4.649 4.420 -0.005 0.000 0.279 22 P C 0.650 177.945 177.300 -0.008 0.000 1.239 22 P CA -0.669 62.428 63.100 -0.005 0.000 0.789 22 P CB 1.036 32.734 31.700 -0.004 0.000 0.933 23 K N 2.972 123.366 120.400 -0.009 0.000 2.147 23 K HA -0.423 3.887 4.320 -0.017 0.000 0.205 23 K C 2.194 178.785 176.600 -0.015 0.000 1.049 23 K CA 3.605 59.883 56.287 -0.015 0.000 0.936 23 K CB -0.525 31.965 32.500 -0.017 0.000 0.722 23 K HN 0.562 8.807 8.250 -0.008 0.000 0.446 24 A N -1.586 121.228 122.820 -0.009 0.000 1.948 24 A HA -0.211 4.105 4.320 -0.006 0.000 0.220 24 A C 2.469 180.050 177.584 -0.005 0.000 1.177 24 A CA 3.028 55.061 52.037 -0.006 0.000 0.636 24 A CB -0.864 18.135 19.000 -0.002 0.000 0.815 24 A HN 0.355 8.484 8.150 -0.008 0.016 0.449 25 K N -2.484 117.913 120.400 -0.006 0.000 2.076 25 K HA -0.210 4.109 4.320 -0.001 0.000 0.204 25 K C 1.975 178.572 176.600 -0.006 0.000 1.051 25 K CA 2.206 58.491 56.287 -0.004 0.000 0.949 25 K CB -0.457 32.041 32.500 -0.004 0.000 0.726 25 K HN -0.718 7.420 8.250 -0.006 0.108 0.443 26 V N 0.376 120.284 119.914 -0.011 0.000 2.252 26 V HA -0.450 3.664 4.120 -0.009 0.000 0.249 26 V C 1.993 178.074 176.094 -0.021 0.000 1.056 26 V CA 4.854 67.145 62.300 -0.014 0.000 1.022 26 V CB -0.711 31.101 31.823 -0.019 0.000 0.641 26 V HN -0.279 7.905 8.190 -0.011 0.000 0.445 27 T N -0.394 114.141 114.554 -0.031 0.000 2.821 27 T HA -0.371 3.938 4.350 -0.068 0.000 0.267 27 T C 1.560 176.256 174.700 -0.008 0.000 1.046 27 T CA 4.434 66.509 62.100 -0.042 0.000 1.139 27 T CB -0.057 68.781 68.868 -0.052 0.000 0.871 27 T HN 0.337 8.560 8.240 -0.029 0.000 0.454 28 E N 1.424 121.624 120.200 0.000 0.000 2.070 28 E HA -0.454 3.907 4.350 0.018 0.000 0.197 28 E C 2.088 178.699 176.600 0.018 0.000 1.004 28 E CA 3.325 59.732 56.400 0.012 0.000 0.805 28 E CB -0.164 29.541 29.700 0.008 0.000 0.744 28 E HN -0.557 7.725 8.360 -0.005 0.075 0.451 29 A N -0.407 122.421 122.820 0.013 0.000 1.902 29 A HA -0.109 4.492 4.320 0.023 -0.268 0.217 29 A C 2.252 179.855 177.584 0.031 0.000 1.181 29 A CA 2.791 54.840 52.037 0.020 0.000 0.623 29 A CB -0.322 18.686 19.000 0.014 0.000 0.818 29 A HN -0.002 8.151 8.150 0.005 0.000 0.443 30 V N -0.742 119.185 119.914 0.021 0.000 2.317 30 V HA -0.623 3.520 4.120 0.038 0.000 0.251 30 V C 2.080 178.216 176.094 0.069 0.000 1.065 30 V CA 4.625 66.944 62.300 0.032 0.000 1.049 30 V CB -0.311 31.500 31.823 -0.021 0.000 0.651 30 V HN -0.086 8.032 8.190 0.005 0.075 0.450 31 E N -0.561 119.679 120.200 0.066 0.000 2.028 31 E HA -0.389 4.019 4.350 0.096 0.000 0.191 31 E C 2.471 179.109 176.600 0.063 0.000 0.988 31 E CA 3.688 60.133 56.400 0.074 0.000 0.799 31 E CB -0.236 29.501 29.700 0.062 0.000 0.755 31 E HN -0.136 8.158 8.360 0.048 0.094 0.447 32 C N -0.956 118.376 119.300 0.052 0.000 2.403 32 C HA -0.304 4.186 4.460 0.050 0.000 0.282 32 C C 2.569 177.600 174.990 0.067 0.000 1.297 32 C CA 4.065 63.114 59.018 0.052 0.000 1.785 32 C CB -1.554 26.210 27.740 0.040 0.000 1.963 32 C HN -0.334 7.923 8.230 0.045 0.000 0.507 33 L N 0.531 121.797 121.223 0.073 0.000 2.005 33 L HA -0.342 4.059 4.340 0.101 0.000 0.207 33 L C 2.520 179.444 176.870 0.091 0.000 1.072 33 L CA 3.216 58.110 54.840 0.089 0.000 0.744 33 L CB -0.661 41.450 42.059 0.087 0.000 0.895 33 L HN 0.329 8.473 8.230 0.066 0.125 0.433 34 L N -1.517 119.756 121.223 0.084 0.000 2.056 34 L HA -0.435 3.950 4.340 0.075 0.000 0.207 34 L C 1.778 178.691 176.870 0.071 0.000 1.078 34 L CA 3.219 58.104 54.840 0.076 0.000 0.749 34 L CB -0.047 42.054 42.059 0.070 0.000 0.901 34 L HN -0.375 7.840 8.230 0.086 0.067 0.433 35 S N -0.443 115.298 115.700 0.067 0.000 2.338 35 S HA -0.346 4.156 4.470 0.054 0.000 0.218 35 S C 1.771 176.418 174.600 0.078 0.000 1.032 35 S CA 3.636 61.873 58.200 0.062 0.000 0.999 35 S CB 0.077 63.309 63.200 0.052 0.000 0.905 35 S HN 0.498 8.735 8.310 0.067 0.113 0.439 36 L N 1.336 122.611 121.223 0.086 0.000 2.012 36 L HA -0.263 4.135 4.340 0.097 0.000 0.210 36 L C 1.265 178.229 176.870 0.156 0.000 1.073 36 L CA 2.766 57.669 54.840 0.105 0.000 0.748 36 L CB -0.546 41.568 42.059 0.091 0.000 0.891 36 L HN 0.218 8.371 8.230 0.078 0.123 0.431 37 K N -1.603 118.892 120.400 0.160 0.000 2.063 37 K HA -0.321 4.182 4.320 0.304 0.000 0.208 37 K C 2.662 179.397 176.600 0.225 0.000 1.048 37 K CA 3.076 59.499 56.287 0.227 0.000 0.928 37 K CB -0.739 31.863 32.500 0.171 0.000 0.713 37 K HN -0.179 8.149 8.250 0.129 0.000 0.442 38 A N 0.632 123.534 122.820 0.137 0.000 1.940 38 A HA -0.182 4.189 4.320 0.085 0.000 0.219 38 A C 1.543 179.183 177.584 0.094 0.000 1.176 38 A CA 2.626 54.720 52.037 0.095 0.000 0.631 38 A CB -0.976 18.062 19.000 0.063 0.000 0.814 38 A HN -0.462 7.675 8.150 0.115 0.082 0.446 39 E N -2.349 117.919 120.200 0.113 0.000 2.072 39 E HA -0.223 4.165 4.350 0.063 0.000 0.191 39 E C 1.285 177.962 176.600 0.127 0.000 0.985 39 E CA 1.509 57.968 56.400 0.099 0.000 0.801 39 E CB -0.029 29.729 29.700 0.098 0.000 0.750 39 E HN -0.459 7.868 8.360 0.120 0.104 0.452 40 Y N 0.946 121.284 120.300 0.064 0.000 2.059 40 Y HA -0.410 4.181 4.550 0.068 0.000 0.244 40 Y C 0.571 176.514 175.900 0.072 0.000 1.072 40 Y CA 2.124 60.272 58.100 0.079 0.000 1.055 40 Y CB 0.574 39.108 38.460 0.123 0.000 0.971 40 Y HN -0.094 8.182 8.280 0.308 0.189 0.487 41 K N -1.456 118.786 120.400 -0.262 0.000 3.264 41 K HA -0.421 3.811 4.320 -0.215 -0.041 0.267 41 K C -0.298 176.007 176.600 -0.492 0.000 0.886 41 K CA 0.922 57.022 56.287 -0.312 0.000 0.665 41 K CB -1.191 31.257 32.500 -0.087 0.000 1.447 41 K HN -0.361 8.046 8.250 0.262 0.000 0.464 42 E N -2.844 116.757 120.200 -0.999 0.000 2.011 42 E HA -0.192 3.953 4.350 -0.342 0.000 0.191 42 E C -0.672 175.762 176.600 -0.277 0.000 0.979 42 E CA 2.134 58.207 56.400 -0.545 0.000 0.822 42 E CB 0.911 30.296 29.700 -0.526 0.000 0.782 42 E HN 0.100 7.153 8.360 -2.173 0.004 0.459 43 K N -7.279 112.999 120.400 -0.203 0.000 3.506 43 K HA 0.149 4.433 4.320 -0.061 0.000 0.154 43 K C -1.216 175.412 176.600 0.047 0.000 0.966 43 K CA 0.199 56.455 56.287 -0.053 0.000 0.896 43 K CB 0.045 32.530 32.500 -0.026 0.000 0.679 43 K HN -0.252 7.842 8.250 -0.260 0.000 0.422 44 T N -0.827 113.800 114.554 0.122 0.000 3.469 44 T HA 0.127 4.569 4.350 0.153 0.000 0.242 44 T C -0.027 174.768 174.700 0.159 0.000 0.994 44 T CA 0.771 63.007 62.100 0.227 0.000 1.152 44 T CB 0.489 69.632 68.868 0.459 0.000 1.205 44 T HN -0.296 7.985 8.240 0.068 0.000 0.372 45 G N -0.361 108.579 108.800 0.234 0.000 2.743 45 G HA2 0.019 3.892 3.960 -0.146 0.000 0.206 45 G HA3 0.019 3.713 3.960 -0.443 0.000 0.206 45 G C -1.207 173.682 174.900 -0.017 0.000 1.115 45 G CA -0.012 45.036 45.100 -0.087 0.000 0.782 45 G HN -0.092 8.556 8.290 0.597 0.000 0.524 46 K N -1.091 119.365 120.400 0.092 0.000 6.536 46 K HA -0.383 3.923 4.320 -0.023 0.000 0.703 46 K C -0.923 175.714 176.600 0.062 0.000 1.892 46 K CA 0.727 57.029 56.287 0.024 0.000 1.651 46 K CB -1.923 30.566 32.500 -0.019 0.000 1.852 46 K HN -0.333 8.032 8.250 0.192 0.000 0.324 47 E N -3.727 116.561 120.200 0.146 0.000 2.252 47 E HA -0.538 4.059 4.350 0.193 -0.130 0.199 47 E C -0.332 176.341 176.600 0.123 0.000 1.352 47 E CA 0.459 56.945 56.400 0.143 0.000 0.682 47 E CB -1.836 27.898 29.700 0.056 0.000 1.142 47 E HN 0.343 8.883 8.360 0.149 -0.090 0.367 48 Y N -0.256 120.146 120.300 0.171 0.000 3.073 48 Y HA -0.340 4.189 4.550 -0.035 0.000 0.344 48 Y C -0.979 174.810 175.900 -0.185 0.000 1.277 48 Y CA 1.849 59.904 58.100 -0.074 0.000 1.534 48 Y CB 0.681 38.898 38.460 -0.405 0.000 1.273 48 Y HN -0.582 8.084 8.280 0.643 0.000 0.633 49 V N 6.484 126.003 119.914 -0.658 0.000 2.304 49 V HA 0.224 4.501 4.120 -0.130 -0.235 0.269 49 V C -1.450 174.560 176.094 -0.140 0.000 1.036 49 V CA -3.228 58.894 62.300 -0.297 0.000 0.840 49 V CB -0.382 31.253 31.823 -0.313 0.000 1.036 49 V HN 0.209 7.444 8.190 -1.592 0.000 0.466 50 P HA 0.131 4.627 4.420 0.127 0.000 0.213 50 P C -0.177 177.191 177.300 0.114 0.000 1.176 50 P CA 0.689 63.863 63.100 0.124 0.000 0.894 50 P CB 0.951 32.771 31.700 0.201 0.000 0.771 51 G N -2.904 105.934 108.800 0.064 0.000 4.264 51 G HA2 -0.094 3.868 3.960 0.003 0.000 0.204 51 G HA3 -0.094 3.883 3.960 0.028 0.000 0.204 51 G C -0.357 174.541 174.900 -0.002 0.000 1.003 51 G CA 0.442 45.556 45.100 0.022 0.000 0.998 51 G HN 0.180 8.508 8.290 0.063 0.000 0.361 52 L N 0.519 121.759 121.223 0.029 0.000 2.228 52 L HA -0.119 4.250 4.340 0.049 0.000 0.196 52 L C -0.170 176.751 176.870 0.084 0.000 1.162 52 L CA -0.178 54.690 54.840 0.048 0.000 0.801 52 L CB 0.126 42.203 42.059 0.031 0.000 0.983 52 L HN -0.729 7.528 8.230 0.045 0.000 0.471 53 E N -3.126 117.122 120.200 0.080 0.000 2.440 53 E HA -0.409 4.133 4.350 0.102 -0.131 0.246 53 E C -1.455 175.246 176.600 0.169 0.000 1.165 53 E CA 0.814 57.277 56.400 0.105 0.000 0.726 53 E CB -1.130 28.620 29.700 0.085 0.000 1.271 53 E HN -0.122 8.279 8.360 0.069 0.000 0.397 54 H N -5.199 113.862 119.070 -0.015 0.000 3.030 54 H HA -0.201 4.268 4.556 -0.144 0.000 0.324 54 H C -2.280 172.904 175.328 -0.241 0.000 1.323 54 H CA 0.648 56.624 56.048 -0.120 0.000 1.207 54 H CB -0.680 29.038 29.762 -0.073 0.000 1.442 54 H HN 0.039 8.338 8.280 0.063 0.018 0.443 55 H N -0.724 118.203 119.070 -0.239 0.000 2.683 55 H HA 0.065 4.605 4.556 -0.026 0.000 0.339 55 H C -1.278 173.846 175.328 -0.341 0.000 1.081 55 H CA 0.241 56.188 56.048 -0.168 0.000 1.432 55 H CB 0.606 30.329 29.762 -0.065 0.000 1.462 55 H HN -0.199 8.075 8.280 -0.010 0.000 0.557 56 H N 0.000 118.583 119.070 -0.812 0.000 0.000 56 H HA 0.000 4.339 4.556 -0.361 0.000 0.000 56 H CA 0.000 55.715 56.048 -0.555 0.000 0.000 56 H CB 0.000 29.606 29.762 -0.259 0.000 0.000 56 H HN 0.000 7.920 8.280 -0.599 0.000 0.000