######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30341 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HMBC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 C # CYANAFORMAT HC 1 7.274 172.938 1 T 9.386e+05 0.00e+00 a 0 H.4 C.4 2 7.898 173.620 1 T 9.341e+05 0.00e+00 a 0 H.3 C.3 3 7.980 171.788 1 T 7.489e+05 0.00e+00 a 0 H.7 C.7 5 7.473 126.110 1 T 7.022e+05 0.00e+00 a 0 H.2 - 6 7.274 129.888 1 T 3.487e+06 0.00e+00 a 0 H.4 - 7 8.204 170.591 1 T 8.307e+05 0.00e+00 a 0 H.1 C.1 8 4.011 172.949 1 T 5.979e+05 0.00e+00 a 0 HA.4 C.4 9 4.011 171.645 1 T 7.919e+05 0.00e+00 a 0 - - 10 2.526 41.220 1 T 8.779e+06 0.00e+00 a 0 - - 11 2.637 41.343 1 T 1.333e+06 0.00e+00 a 0 - - 12 2.415 41.343 1 T 9.800e+05 0.00e+00 a 0 - - 13 0.857 33.896 1 T 6.534e+06 0.00e+00 a 0 - - 14 0.865 56.984 1 T 9.491e+06 0.00e+00 a 0 - - 15 7.200 38.895 1 T 1.962e+06 0.00e+00 a 0 HZ.3 - 16 1.438 33.569 1 T 5.154e+06 0.00e+00 a 0 - - 17 2.679 174.553 1 T 2.088e+06 0.00e+00 a 0 HB2.1 - 18 2.603 173.799 1 T 1.815e+06 0.00e+00 a 0 HB2.8 - 19 2.920 139.513 1 T 1.281e+06 0.00e+00 a 0 - - 20 2.920 130.460 1 T 1.861e+06 0.00e+00 a 0 - - 21 1.437 152.236 1 T 4.642e+06 0.00e+00 a 0 - - 22 2.588 53.416 1 T 1.172e+06 0.00e+00 a 0 - CA.8 23 2.684 52.259 1 T 1.325e+06 0.00e+00 a 0 HB2.1 CA.2 24 2.991 38.831 1 T 2.791e+05 0.00e+00 a 0 - - 28 0.614 16.576 1 T 8.408e+05 0.00e+00 a 0 - - 29 0.816 16.576 1 T 9.473e+05 0.00e+00 a 0 - - 30 0.673 13.247 1 T 1.023e+06 0.00e+00 a 0 - - 31 1.436 72.276 1 T 6.808e+06 0.00e+00 a 0 - - 32 4.627 27.080 1 T 6.161e+05 0.00e+00 a 0 - - 33 4.855 22.998 1 T 8.860e+05 0.00e+00 a 0 - - 34 4.845 31.948 1 T 6.585e+05 0.00e+00 a 0 - - 35 2.890 174.533 1 T 1.081e+06 0.00e+00 a 0 - - 36 0.770 57.774 1 T 9.770e+05 0.00e+00 a 0 - - 37 0.779 39.910 1 T 4.628e+06 0.00e+00 a 0 HG13.7 CB.7 38 0.791 36.018 1 T 1.558e+06 0.00e+00 a 0 - - 39 0.718 40.002 1 T 6.184e+06 0.00e+00 a 0 QG2.7 CB.7 40 0.883 41.228 1 T 5.580e+06 0.00e+00 a 0 - - ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 1 2 . . C 13 C . . 210 ppm . . . 105 . . 30341 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30341 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 C # CYANAFORMAT HC 1 0.713 16.618 1 T -2.400e+06 0.00e+00 a 0 QG2.7 CG2.7 2 0.783 13.207 1 T -2.871e+06 0.00e+00 a 0 - - 3 1.438 33.569 1 T -1.565e+06 0.00e+00 a 0 - - 4 0.661 24.099 1 T -1.175e+06 0.00e+00 a 0 - - 5 0.889 24.941 1 T -3.012e+06 0.00e+00 a 0 QG2.4 - 6 0.888 17.495 1 T -8.962e+05 0.00e+00 a 0 QG2.4 - 7 4.196 52.317 1 T -1.796e+06 0.00e+00 a 0 HA.2 CA.2 8 4.010 56.892 1 T -1.067e+06 0.00e+00 a 0 HA.4 CA.4 9 3.890 53.356 1 T -9.192e+05 0.00e+00 a 0 HA.8 CA.8 10 4.295 57.552 1 T -1.856e+06 0.00e+00 a 0 HA.7 CA.7 11 4.285 58.043 1 T -1.017e+06 0.00e+00 a 0 HA.3 CA.3 12 4.634 60.875 1 T -1.526e+06 0.00e+00 a 0 HA.6 CA.6 13 4.853 60.061 1 T -1.276e+06 0.00e+00 a 0 HA.5 CA.5 15 2.991 38.831 1 T -9.525e+05 0.00e+00 a 0 HB3.3 CB.3 16 2.930 38.831 1 T -8.364e+05 0.00e+00 a 0 HB2.3 CB.3 17 2.528 41.396 1 T -3.519e+07 0.00e+00 a 0 - - 18 3.317 47.632 1 T -1.091e+06 0.00e+00 a 0 - - 19 3.623 47.620 1 T -1.086e+06 0.00e+00 a 0 HD2.5 CD.5 21 3.446 48.115 1 T -1.265e+06 0.00e+00 a 0 - - 22 3.562 48.094 1 T -1.335e+06 0.00e+00 a 0 HD2.6 CD.6 23 2.692 36.483 1 T -9.347e+05 0.00e+00 a 0 HB2.1 CB.1 24 2.909 36.483 1 T -8.652e+05 0.00e+00 a 0 HB3.1 CB.1 25 2.597 35.790 1 T -6.317e+05 0.00e+00 a 0 HB2.8 CB.8 26 2.925 35.759 1 T -6.293e+05 0.00e+00 a 0 HB3.8 CB.8 27 1.939 33.901 1 T -7.659e+05 0.00e+00 a 0 HB3.6 CB.6 28 1.785 31.980 1 T -6.990e+05 0.00e+00 a 0 HG2.5 - 29 2.317 31.948 1 T -6.828e+05 0.00e+00 a 0 HB2.5 CB.5 30 1.794 22.966 1 T -1.011e+06 0.00e+00 a 0 HG2.5 CG.5 31 1.923 27.091 1 T -1.101e+06 0.00e+00 a 0 - - 32 1.564 39.903 1 T -8.544e+05 0.00e+00 a 0 HB.7 CB.7 33 7.209 130.458 1 T -1.890e+06 0.00e+00 a 0 HZ.3 - 34 7.272 129.842 1 T -2.425e+06 0.00e+00 a 0 - - 35 7.202 127.958 1 T -1.097e+06 0.00e+00 a 0 HZ.3 CZ.3 36 0.823 12.823 1 T -1.055e+06 0.00e+00 a 0 - - 37 0.901 20.622 1 T -1.598e+06 0.00e+00 a 0 - - 38 0.924 22.319 1 T -9.577e+05 0.00e+00 a 0 - - 39 0.865 22.678 1 T -2.554e+06 0.00e+00 a 0 - - 40 0.842 24.636 1 T -1.511e+06 0.00e+00 a 0 - - 41 1.740 25.386 1 T -7.452e+05 0.00e+00 a 0 HG.2 CG.2 42 0.614 16.576 1 T 1.818e+03 0.00e+00 a 0 - - 43 4.627 27.080 1 T -4.348e+04 0.00e+00 a 0 - - 44 4.855 22.998 1 T 1.868e+04 0.00e+00 a 0 HA.5 CG.5 45 4.845 31.948 1 T -4.562e+04 0.00e+00 a 0 HA.5 CB.5 46 1.349 41.259 1 T -6.219e+05 0.00e+00 a 0 HB3.2 CB.2 47 1.257 30.654 1 T -5.798e+05 0.00e+00 a 0 - - 48 2.131 26.734 1 T -7.014e+05 0.00e+00 a 0 HG2.6 CG.6 49 0.754 23.516 1 T -1.239e+06 0.00e+00 a 0 - - 50 0.791 23.209 1 T -1.240e+06 0.00e+00 a 0 HG13.7 CG1.7 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 2 2 . . C 13 C . . 160 ppm . . . 80 . . 30341 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30341 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 9.004 4.302 1 T -5.449e+06 0.00e+00 a 0 H.8 HA.7 2 9.004 3.898 1 T -5.241e+06 0.00e+00 a 0 H.8 HA.8 3 8.203 4.200 1 T -4.585e+06 0.00e+00 a 0 - - 4 7.983 4.640 1 T -5.209e+06 0.00e+00 a 0 H.7 HA.6 5 7.900 4.199 1 T -4.842e+06 0.00e+00 a 0 H.3 HA.2 6 7.276 4.287 1 T -7.602e+05 0.00e+00 a 0 H.4 HA.3 7 7.981 7.474 1 T -7.888e+05 0.00e+00 a 0 H.7 H.2 8 8.203 7.471 1 T -2.683e+06 0.00e+00 a 0 H.1 H.2 9 8.281 7.529 1 T -2.564e+06 0.00e+00 a 0 - - 10 7.371 6.914 1 T -1.533e+06 0.00e+00 a 0 - - 11 7.864 7.589 1 T -2.974e+06 0.00e+00 a 0 - - 12 7.863 6.914 1 T -7.465e+05 0.00e+00 a 0 - - 13 8.777 7.576 1 T -2.247e+06 0.00e+00 a 0 - - 14 7.898 7.279 1 T -5.572e+06 0.00e+00 a 0 H.3 H.4 15 7.981 4.301 1 T -1.968e+06 0.00e+00 a 0 H.7 HA.7 16 8.204 3.896 1 T -1.482e+06 0.00e+00 a 0 H.1 HA.8 17 7.473 4.202 1 T -2.521e+06 0.00e+00 a 0 H.2 HA.2 18 7.276 4.018 1 T -1.297e+06 0.00e+00 a 0 H.4 HA.4 19 7.898 4.286 1 T -1.671e+06 0.00e+00 a 0 H.3 HA.3 20 7.898 3.003 1 T -2.214e+06 0.00e+00 a 0 H.3 HB3.3 21 7.898 2.935 1 T -1.475e+06 0.00e+00 a 0 H.3 HB2.3 22 8.204 2.911 1 T -3.241e+06 0.00e+00 a 0 H.1 HB3.1 23 8.204 2.686 1 T -1.082e+06 0.00e+00 a 0 H.1 HB2.1 24 8.204 2.602 1 T -1.838e+06 0.00e+00 a 0 H.1 HB2.8 25 7.981 2.354 1 T -1.165e+06 0.00e+00 a 0 H.7 HB2.2 26 7.898 2.352 1 T -8.348e+05 0.00e+00 a 0 H.3 HB2.2 27 7.473 2.352 1 T -1.998e+06 0.00e+00 a 0 H.2 HB2.2 29 7.276 2.935 1 T -1.206e+06 0.00e+00 a 0 H.4 HB2.3 30 7.276 2.998 1 T -1.350e+06 0.00e+00 a 0 H.4 HB3.3 31 9.004 2.605 1 T -6.438e+05 0.00e+00 a 0 H.8 HB2.8 32 9.004 2.906 1 T -5.120e+05 0.00e+00 a 0 H.8 HB3.8 33 9.004 1.572 1 T -1.074e+06 0.00e+00 a 0 H.8 HB.7 34 7.981 1.570 1 T -9.794e+05 0.00e+00 a 0 H.7 HB.7 35 7.981 1.786 1 T -8.517e+05 0.00e+00 a 0 H.7 HG2.5 36 7.981 1.332 1 T -6.753e+05 0.00e+00 a 0 - - 37 7.981 0.867 1 T -1.147e+06 0.00e+00 a 0 H.7 QD1.2 38 7.899 0.867 1 T -1.323e+06 0.00e+00 a 0 H.3 QD1.2 39 7.899 1.348 1 T -2.173e+06 0.00e+00 a 0 H.3 HB3.2 40 7.473 1.348 1 T -9.200e+05 0.00e+00 a 0 H.2 HB3.2 41 7.275 1.347 1 T -1.396e+06 0.00e+00 a 0 H.4 HB3.2 42 7.473 1.741 1 T -1.721e+06 0.00e+00 a 0 - - 43 7.275 1.945 1 T -1.429e+06 0.00e+00 a 0 H.4 HB.4 44 4.206 1.747 1 T -9.784e+05 0.00e+00 a 0 HA.2 HG.2 45 4.300 1.321 1 T -1.231e+06 0.00e+00 a 0 HA.7 QD1.7 47 4.013 3.568 1 T -2.005e+06 0.00e+00 a 0 HA.4 HD2.6 48 3.899 2.912 1 T -2.353e+06 0.00e+00 a 0 HA.8 HB3.1 49 3.899 2.621 1 T -1.228e+06 0.00e+00 a 0 - - 50 4.199 2.909 1 T -2.937e+06 0.00e+00 a 0 HA.1 HB3.1 51 4.202 2.679 1 T -2.115e+06 0.00e+00 a 0 HA.1 HB2.1 52 4.289 2.344 1 T -1.995e+06 0.00e+00 a 0 HA.3 HB2.2 53 4.854 4.009 1 T -7.894e+06 0.00e+00 a 0 HA.5 HA.4 54 4.513 4.011 1 T -2.995e+06 0.00e+00 a 0 - - 55 4.639 2.134 1 T -2.851e+06 0.00e+00 a 0 HA.6 HG2.6 57 4.528 2.351 1 T -1.217e+06 0.00e+00 a 0 - - 60 4.854 3.564 1 T -4.697e+06 0.00e+00 a 0 HA.5 HD2.6 61 4.854 3.452 1 T -3.944e+06 0.00e+00 a 0 - - 64 4.640 3.564 1 T -6.330e+05 0.00e+00 a 0 HA.6 HD2.6 65 4.854 2.322 1 T -2.894e+06 0.00e+00 a 0 HA.5 HB2.5 66 4.854 1.797 1 T -2.766e+06 0.00e+00 a 0 HA.5 HG2.5 67 4.636 1.773 1 T -3.995e+06 0.00e+00 a 0 HA.6 HB2.6 68 4.299 1.571 1 T -3.153e+06 0.00e+00 a 0 HA.7 HB.7 70 4.201 0.863 1 T -4.101e+06 0.00e+00 a 0 HA.2 QD1.2 72 3.625 0.885 1 T -2.215e+06 0.00e+00 a 0 HD2.5 QG2.4 73 4.197 1.353 1 T -3.221e+06 0.00e+00 a 0 HA.2 HB3.2 75 7.983 2.132 1 T -3.693e+05 0.00e+00 a 0 H.7 HG2.6 76 9.000 1.320 1 T -5.204e+05 0.00e+00 a 0 H.8 QD1.7 77 4.636 1.933 1 T -6.349e+05 0.00e+00 a 0 HA.6 HB3.6 78 4.636 1.998 1 T -6.843e+05 0.00e+00 a 0 HA.6 HG3.6 79 4.856 1.933 1 T -5.053e+05 0.00e+00 a 0 HA.5 HB3.6 80 4.856 1.998 1 T -4.453e+05 0.00e+00 a 0 HA.5 HG3.6 81 4.409 1.933 1 T -2.046e+06 0.00e+00 a 0 - - 82 4.549 2.161 1 T -2.147e+06 0.00e+00 a 0 - - 83 4.205 2.354 1 T -1.102e+06 0.00e+00 a 0 HA.2 HB2.2 84 2.321 1.786 1 T -1.291e+07 0.00e+00 a 0 HB2.5 HG2.5 85 4.285 2.929 1 T -3.110e+06 0.00e+00 a 0 HA.3 HB2.3 86 4.285 3.005 1 T -1.357e+06 0.00e+00 a 0 HA.3 HB3.3 87 4.289 1.945 1 T -1.512e+06 0.00e+00 a 0 HA.3 HB.4 88 2.351 1.553 1 T -5.681e+06 0.00e+00 a 0 - - 89 4.527 2.717 1 T -2.127e+06 0.00e+00 a 0 - - 90 4.080 3.663 1 T -4.026e+06 0.00e+00 a 0 - - 91 8.800 6.877 1 T -1.575e+06 0.00e+00 a 0 - - 92 8.282 7.200 1 T -2.351e+06 0.00e+00 a 0 - - 93 5.008 4.131 1 T -3.321e+06 0.00e+00 a 0 - - 94 4.297 3.560 1 T -3.359e+06 0.00e+00 a 0 - - 95 4.299 3.719 1 T -2.447e+06 0.00e+00 a 0 - - 96 4.298 0.869 1 T -2.798e+06 0.00e+00 a 0 HA.7 HG12.7 97 2.356 1.350 1 T -6.515e+06 0.00e+00 a 0 HB2.2 HB3.2 98 1.925 1.524 1 T -4.532e+06 0.00e+00 a 0 - - 99 1.950 0.866 1 T -6.887e+06 0.00e+00 a 0 - - 100 1.789 0.722 1 T -1.468e+06 0.00e+00 a 0 HG2.5 QG2.7 101 1.574 0.722 1 T -1.986e+06 0.00e+00 a 0 HB.7 QG2.7 102 7.204 7.035 1 T -3.347e+07 0.00e+00 a 0 - - 103 7.120 7.031 1 T -3.030e+07 0.00e+00 a 0 - - 104 7.899 7.474 1 T -6.156e+05 0.00e+00 a 0 - - 105 4.854 0.869 1 T -1.993e+06 0.00e+00 a 0 HA.5 QD1.2 106 4.010 0.867 1 T -4.092e+06 0.00e+00 a 0 - - 107 4.287 4.535 1 T -6.722e+06 0.00e+00 a 0 - - 108 4.298 0.722 1 T -1.404e+06 0.00e+00 a 0 HA.7 QG2.7 109 4.297 0.914 1 T -2.139e+06 0.00e+00 a 0 - - 113 2.930 2.352 1 T -2.740e+06 0.00e+00 a 0 - - 114 4.297 1.794 1 T -7.178e+05 0.00e+00 a 0 HA.7 HG2.5 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 3 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30341 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 9.004 4.302 1 T -2.940e+05 0.00e+00 a 0 H.8 HA.7 2 9.004 3.898 1 T 1.709e+07 0.00e+00 a 0 H.8 HA.8 3 8.203 4.200 1 T 1.887e+07 0.00e+00 a 0 H.1 HA.1 4 7.274 4.011 1 T 2.278e+07 0.00e+00 a 0 H.4 HA.4 5 7.472 4.206 1 T 1.774e+07 0.00e+00 a 0 H.2 HA.2 6 7.898 4.292 1 T 2.670e+07 0.00e+00 a 0 H.3 HA.3 7 7.980 4.300 1 T 4.236e+07 0.00e+00 a 0 H.7 HA.7 8 4.642 1.773 1 T 2.416e+07 0.00e+00 a 0 HA.6 HB2.6 9 7.983 4.640 1 T -3.951e+05 0.00e+00 a 0 - - 10 7.900 4.199 1 T 1.080e+06 0.00e+00 a 0 - - 11 7.276 4.287 1 T -3.904e+05 0.00e+00 a 0 - - 12 8.203 2.688 1 T 2.862e+07 0.00e+00 a 0 H.1 HB2.1 13 8.203 2.908 1 T 2.613e+07 0.00e+00 a 0 H.1 HB3.1 14 9.004 2.604 1 T 1.653e+07 0.00e+00 a 0 H.8 HB2.8 15 9.006 2.909 1 T 1.396e+07 0.00e+00 a 0 H.8 HB3.8 16 7.900 2.934 1 T 3.138e+07 0.00e+00 a 0 H.3 HB2.3 17 7.900 2.995 1 T 3.074e+07 0.00e+00 a 0 H.3 HB3.3 18 7.278 1.948 1 T 1.357e+07 0.00e+00 a 0 H.4 HB.4 19 7.278 0.845 1 T 3.159e+07 0.00e+00 a 0 H.4 QG1.4 20 7.276 0.883 1 T 2.470e+07 0.00e+00 a 0 H.4 QG2.4 21 7.471 2.352 1 T 1.187e+07 0.00e+00 a 0 H.2 HB2.2 22 7.121 7.032 1 T 4.442e+07 0.00e+00 a 0 QE.3 QD.3 23 7.204 7.034 1 T 5.037e+07 0.00e+00 a 0 HZ.3 QD.3 24 2.134 1.774 1 T 8.204e+06 0.00e+00 a 0 HG2.6 HB2.6 25 4.643 2.133 1 T 1.455e+07 0.00e+00 a 0 HA.6 HG2.6 26 4.643 1.942 1 T 1.060e+07 0.00e+00 a 0 HA.6 HB3.6 27 4.641 3.564 1 T 5.080e+06 0.00e+00 a 0 HA.6 HD2.6 28 4.855 1.793 1 T 3.378e+07 0.00e+00 a 0 HA.5 HG2.5 29 4.855 2.316 1 T 2.051e+07 0.00e+00 a 0 HA.5 HB2.5 30 4.855 3.625 1 T 6.237e+06 0.00e+00 a 0 HA.5 HD2.5 31 3.626 1.794 1 T 2.347e+07 0.00e+00 a 0 HD2.5 HG2.5 32 4.204 2.353 1 T 1.195e+07 0.00e+00 a 0 HA.2 HB2.2 33 2.353 1.369 1 T 3.125e+06 0.00e+00 a 0 HB2.2 HB3.2 34 2.351 0.880 1 T 1.729e+07 0.00e+00 a 0 HB2.2 QD1.2 35 7.473 1.738 1 T 7.720e+06 0.00e+00 a 0 H.2 HG.2 36 7.473 1.356 1 T 7.428e+06 0.00e+00 a 0 H.2 HB3.2 37 7.473 0.879 1 T 1.083e+07 0.00e+00 a 0 H.2 QD1.2 38 1.738 0.879 1 T 3.164e+07 0.00e+00 a 0 - - 39 1.738 1.359 1 T 5.368e+06 0.00e+00 a 0 - - 40 7.980 1.571 1 T 8.547e+06 0.00e+00 a 0 H.7 HB.7 41 4.297 1.566 1 T 5.714e+06 0.00e+00 a 0 HA.7 HB.7 42 1.568 0.719 1 T 3.596e+07 0.00e+00 a 0 HB.7 QG2.7 43 7.981 0.719 1 T 1.300e+07 0.00e+00 a 0 H.7 QG2.7 44 0.719 0.781 1 T 7.085e+07 0.00e+00 a 0 QG2.7 HG13.7 45 7.982 0.785 1 T 2.938e+06 0.00e+00 a 0 H.7 HG13.7 46 7.981 7.474 1 T -1.348e+05 0.00e+00 a 0 - - 47 4.206 1.747 1 T 4.658e+06 0.00e+00 a 0 HA.2 HG.2 48 4.300 1.321 1 T 1.305e+06 0.00e+00 a 0 - - 49 4.013 1.779 1 T 2.063e+05 0.00e+00 a 0 - - 53 4.640 2.000 1 T 1.006e+07 0.00e+00 a 0 HA.6 HG3.6 54 7.983 2.132 1 T 2.304e+04 0.00e+00 a 0 - - 55 4.202 1.357 1 T 1.129e+07 0.00e+00 a 0 HA.2 HB3.2 56 7.981 1.324 1 T 2.116e+06 0.00e+00 a 0 H.7 QD1.7 57 7.981 0.869 1 T 2.254e+06 0.00e+00 a 0 H.7 HG12.7 59 4.287 1.931 1 T 1.114e+07 0.00e+00 a 0 - - 60 8.800 6.877 1 T 8.499e+04 0.00e+00 a 0 - - 61 8.282 7.200 1 T 6.406e+05 0.00e+00 a 0 - - 67 4.289 2.346 1 T 4.965e+06 0.00e+00 a 0 - - 68 4.012 0.866 1 T 3.034e+07 0.00e+00 a 0 - - 69 4.353 0.868 1 T 8.477e+06 0.00e+00 a 0 - - 72 2.930 2.352 1 T -7.515e+05 0.00e+00 a 0 - - 73 7.271 7.130 1 T 2.430e+06 0.00e+00 a 0 - - 74 7.482 7.315 1 T 6.931e+06 0.00e+00 a 0 - - 75 4.297 1.794 1 T 2.775e+05 0.00e+00 a 0 - - ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 4 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 4 stop_ save_