######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001206 _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 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 'Full H' . . 16.03 ppm . . . . . . bmse001206 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001206 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001206 1 2 . . . bmse001206 1 3 . . . bmse001206 1 4 . . . bmse001206 1 5 . . . bmse001206 1 6 . . . bmse001206 1 7 . . . bmse001206 1 8 . . . bmse001206 1 9 . . . bmse001206 1 10 . . . bmse001206 1 11 . . . bmse001206 1 12 . . . bmse001206 1 13 . . . bmse001206 1 14 . . . bmse001206 1 15 . . . bmse001206 1 16 . . . bmse001206 1 17 . . . bmse001206 1 18 . . . bmse001206 1 19 . . . bmse001206 1 20 . . . bmse001206 1 21 . . . bmse001206 1 22 . . . bmse001206 1 23 . . . bmse001206 1 24 . . . bmse001206 1 25 . . . bmse001206 1 26 . . . bmse001206 1 27 . . . bmse001206 1 28 . . . bmse001206 1 29 . . . bmse001206 1 30 . . . bmse001206 1 31 . . . bmse001206 1 32 . . . bmse001206 1 33 . . . bmse001206 1 34 . . . bmse001206 1 35 . . . bmse001206 1 36 . . . bmse001206 1 37 . . . bmse001206 1 38 . . . bmse001206 1 39 . . . bmse001206 1 40 . . . bmse001206 1 41 . . . bmse001206 1 42 . . . bmse001206 1 43 . . . bmse001206 1 44 . . . bmse001206 1 45 . . . bmse001206 1 46 . . . bmse001206 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.38 . 'relative height' bmse001206 1 2 . 4.03 . 'relative height' bmse001206 1 3 . 1.41 . 'relative height' bmse001206 1 4 . 4.44 . 'relative height' bmse001206 1 5 . 4.26 . 'relative height' bmse001206 1 6 . 1.51 . 'relative height' bmse001206 1 7 . 3.94 . 'relative height' bmse001206 1 8 . 0.40 . 'relative height' bmse001206 1 9 . 0.39 . 'relative height' bmse001206 1 10 . 4.07 . 'relative height' bmse001206 1 11 . 1.18 . 'relative height' bmse001206 1 12 . 4.40 . 'relative height' bmse001206 1 13 . 8.60 . 'relative height' bmse001206 1 14 . 1.63 . 'relative height' bmse001206 1 15 . 2.21 . 'relative height' bmse001206 1 16 . 15.00 . 'relative height' bmse001206 1 17 . 6.58 . 'relative height' bmse001206 1 18 . 14.00 . 'relative height' bmse001206 1 19 . 1.91 . 'relative height' bmse001206 1 20 . 1.24 . 'relative height' bmse001206 1 21 . 2.65 . 'relative height' bmse001206 1 22 . 8.61 . 'relative height' bmse001206 1 23 . 3.03 . 'relative height' bmse001206 1 24 . 7.02 . 'relative height' bmse001206 1 25 . 3.23 . 'relative height' bmse001206 1 26 . 1.85 . 'relative height' bmse001206 1 27 . 2.15 . 'relative height' bmse001206 1 28 . 2.49 . 'relative height' bmse001206 1 29 . 5.44 . 'relative height' bmse001206 1 30 . 4.04 . 'relative height' bmse001206 1 31 . 2.73 . 'relative height' bmse001206 1 32 . 1.51 . 'relative height' bmse001206 1 33 . 1.29 . 'relative height' bmse001206 1 34 . 0.69 . 'relative height' bmse001206 1 35 . 2.60 . 'relative height' bmse001206 1 36 . 3.80 . 'relative height' bmse001206 1 37 . 2.40 . 'relative height' bmse001206 1 38 . 0.59 . 'relative height' bmse001206 1 39 . 0.93 . 'relative height' bmse001206 1 40 . 1.05 . 'relative height' bmse001206 1 41 . 2.02 . 'relative height' bmse001206 1 42 . 1.98 . 'relative height' bmse001206 1 43 . 1.26 . 'relative height' bmse001206 1 44 . 1.06 . 'relative height' bmse001206 1 45 . 2.92 . 'relative height' bmse001206 1 46 . 2.37 . 'relative height' bmse001206 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 8.1006 . . . . . . . . . . . bmse001206 1 2 . 1 8.0947 . . . . . . . . . . . bmse001206 1 3 . 1 8.0904 . . . . . . . . . . . bmse001206 1 4 . 1 8.0835 . . . . . . . . . . . bmse001206 1 5 . 1 8.0769 . . . . . . . . . . . bmse001206 1 6 . 1 8.0701 . . . . . . . . . . . bmse001206 1 7 . 1 8.0658 . . . . . . . . . . . bmse001206 1 8 . 1 8.0597 . . . . . . . . . . . bmse001206 1 9 . 1 7.3914 . . . . . . . . . . . bmse001206 1 10 . 1 7.3854 . . . . . . . . . . . bmse001206 1 11 . 1 7.3813 . . . . . . . . . . . bmse001206 1 12 . 1 7.3716 . . . . . . . . . . . bmse001206 1 13 . 1 7.3677 . . . . . . . . . . . bmse001206 1 14 . 1 7.3638 . . . . . . . . . . . bmse001206 1 15 . 1 7.3587 . . . . . . . . . . . bmse001206 1 16 . 1 7.3537 . . . . . . . . . . . bmse001206 1 17 . 1 7.3502 . . . . . . . . . . . bmse001206 1 18 . 1 7.3432 . . . . . . . . . . . bmse001206 1 19 . 1 7.3381 . . . . . . . . . . . bmse001206 1 20 . 1 7.3303 . . . . . . . . . . . bmse001206 1 21 . 1 7.3253 . . . . . . . . . . . bmse001206 1 22 . 1 3.3577 . . . . . . . . . . . bmse001206 1 23 . 1 2.9900 . . . . . . . . . . . bmse001206 1 24 . 1 2.9764 . . . . . . . . . . . bmse001206 1 25 . 1 2.9629 . . . . . . . . . . . bmse001206 1 26 . 1 2.5823 . . . . . . . . . . . bmse001206 1 27 . 1 2.5607 . . . . . . . . . . . bmse001206 1 28 . 1 2.3645 . . . . . . . . . . . bmse001206 1 29 . 1 2.3507 . . . . . . . . . . . bmse001206 1 30 . 1 2.3371 . . . . . . . . . . . bmse001206 1 31 . 1 2.3132 . . . . . . . . . . . bmse001206 1 32 . 1 2.2918 . . . . . . . . . . . bmse001206 1 33 . 1 2.2883 . . . . . . . . . . . bmse001206 1 34 . 1 1.8680 . . . . . . . . . . . bmse001206 1 35 . 1 1.8545 . . . . . . . . . . . bmse001206 1 36 . 1 1.8409 . . . . . . . . . . . bmse001206 1 37 . 1 1.8272 . . . . . . . . . . . bmse001206 1 38 . 1 1.8135 . . . . . . . . . . . bmse001206 1 39 . 1 1.6828 . . . . . . . . . . . bmse001206 1 40 . 1 1.6743 . . . . . . . . . . . bmse001206 1 41 . 1 1.6569 . . . . . . . . . . . bmse001206 1 42 . 1 1.6491 . . . . . . . . . . . bmse001206 1 43 . 1 1.6320 . . . . . . . . . . . bmse001206 1 44 . 1 1.6237 . . . . . . . . . . . bmse001206 1 45 . 1 1.4658 . . . . . . . . . . . bmse001206 1 46 . 1 1.4422 . . . . . . . . . . . bmse001206 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001206 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001206 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001206 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001206 2 2 . . . bmse001206 2 3 . . . bmse001206 2 4 . . . bmse001206 2 5 . . . bmse001206 2 6 . . . bmse001206 2 7 . . . bmse001206 2 8 . . . bmse001206 2 9 . . . bmse001206 2 10 . . . bmse001206 2 11 . . . bmse001206 2 12 . . . bmse001206 2 13 . . . bmse001206 2 14 . . . bmse001206 2 15 . . . bmse001206 2 16 . . . bmse001206 2 17 . . . bmse001206 2 18 . . . bmse001206 2 19 . . . bmse001206 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.19 . 'relative height' bmse001206 2 2 . 0.29 . 'relative height' bmse001206 2 3 . 0.51 . 'relative height' bmse001206 2 4 . 0.63 . 'relative height' bmse001206 2 5 . 0.63 . 'relative height' bmse001206 2 6 . 0.61 . 'relative height' bmse001206 2 7 . 1.21 . 'relative height' bmse001206 2 8 . 1.22 . 'relative height' bmse001206 2 9 . 0.77 . 'relative height' bmse001206 2 10 . 2.46 . 'relative height' bmse001206 2 11 . 3.37 . 'relative height' bmse001206 2 12 . 1.17 . 'relative height' bmse001206 2 13 . 1.40 . 'relative height' bmse001206 2 14 . 2.10 . 'relative height' bmse001206 2 15 . 1.07 . 'relative height' bmse001206 2 16 . 1.96 . 'relative height' bmse001206 2 17 . 2.09 . 'relative height' bmse001206 2 18 . 1.47 . 'relative height' bmse001206 2 19 . 1.15 . 'relative height' bmse001206 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 198.1497 . . . . . . . . . . . bmse001206 2 2 . 1 165.6902 . . . . . . . . . . . bmse001206 2 3 . 1 163.6934 . . . . . . . . . . . bmse001206 2 4 . 1 149.1022 . . . . . . . . . . . bmse001206 2 5 . 1 133.8579 . . . . . . . . . . . bmse001206 2 6 . 1 133.8354 . . . . . . . . . . . bmse001206 2 7 . 1 130.7869 . . . . . . . . . . . bmse001206 2 8 . 1 130.7151 . . . . . . . . . . . bmse001206 2 9 . 1 130.5712 . . . . . . . . . . . bmse001206 2 10 . 1 127.5422 . . . . . . . . . . . bmse001206 2 11 . 1 126.6193 . . . . . . . . . . . bmse001206 2 12 . 1 115.5610 . . . . . . . . . . . bmse001206 2 13 . 1 115.3883 . . . . . . . . . . . bmse001206 2 14 . 1 69.3918 . . . . . . . . . . . bmse001206 2 15 . 1 57.1684 . . . . . . . . . . . bmse001206 2 16 . 1 48.7448 . . . . . . . . . . . bmse001206 2 17 . 1 37.6440 . . . . . . . . . . . bmse001206 2 18 . 1 35.5202 . . . . . . . . . . . bmse001206 2 19 . 1 21.9459 . . . . . . . . . . . bmse001206 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 19 198.1497 1 . 1 1 1 BMET001206 C19 . . . bmse001206 2 3 1 . . . . 26 163.6934 1 . 1 1 1 BMET001206 C26 . . . bmse001206 2 4 1 . . . . 12 149.1022 1 . 1 1 1 BMET001206 C12 . . . bmse001206 2 5 1 . . . . 21 133.8579 1 . 1 1 1 BMET001206 C21 . . . bmse001206 2 7 1 . . . . 22 130.7869 1 . 1 1 1 BMET001206 C22 . . . bmse001206 2 8 1 . . . . 23 130.7151 1 . 1 1 1 BMET001206 C23 . . . bmse001206 2 9 1 . . . . 20 130.5712 1 . 1 1 1 BMET001206 C20 . . . bmse001206 2 10 1 . . . . 17 127.5422 1 . 1 1 1 BMET001206 C17 . . . bmse001206 2 11 1 . . . . 15 126.6193 1 . 1 1 1 BMET001206 C15 . . . bmse001206 2 12 1 . . . . 24 115.5610 1 . 1 1 1 BMET001206 C24 . . . bmse001206 2 13 1 . . . . 25 115.3883 1 . 1 1 1 BMET001206 C25 . . . bmse001206 2 14 1 . . . . 6 69.3918 1 . 1 1 1 BMET001206 C6 . . . bmse001206 2 15 1 . . . . 11 57.1684 1 . 1 1 1 BMET001206 C11 . . . bmse001206 2 16 1 . . . . 9 48.7448 1 . 1 1 1 BMET001206 C9 . . . bmse001206 2 17 1 . . . . 8 37.6440 1 . 1 1 1 BMET001206 C8 . . . bmse001206 2 18 1 . . . . 16 35.5202 1 . 1 1 1 BMET001206 C16 . . . bmse001206 2 19 1 . . . . 13 21.9459 1 . 1 1 1 BMET001206 C13 . . . bmse001206 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001206 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001206 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001206 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001206 3 2 . . . bmse001206 3 3 . . . bmse001206 3 4 . . . bmse001206 3 5 . . . bmse001206 3 6 . . . bmse001206 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 6.71 . 'relative height' bmse001206 3 2 . 5.49 . 'relative height' bmse001206 3 3 . 11.35 . 'relative height' bmse001206 3 4 . 15.00 . 'relative height' bmse001206 3 5 . 5.52 . 'relative height' bmse001206 3 6 . 5.32 . 'relative height' bmse001206 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 130.7877 . . . . . . . . . . . bmse001206 3 2 . 1 130.7106 . . . . . . . . . . . bmse001206 3 3 . 1 127.5377 . . . . . . . . . . . bmse001206 3 4 . 1 126.6183 . . . . . . . . . . . bmse001206 3 5 . 1 115.5560 . . . . . . . . . . . bmse001206 3 6 . 1 115.3829 . . . . . . . . . . . bmse001206 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001206 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001206 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001206 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001206 4 2 . . . bmse001206 4 3 . . . bmse001206 4 4 . . . bmse001206 4 5 . . . bmse001206 4 6 . . . bmse001206 4 7 . . . bmse001206 4 8 . . . bmse001206 4 9 . . . bmse001206 4 10 . . . bmse001206 4 11 . . . bmse001206 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 6.24 . 'relative height' bmse001206 4 2 . 6.38 . 'relative height' bmse001206 4 3 . 13.35 . 'relative height' bmse001206 4 4 . 15.00 . 'relative height' bmse001206 4 5 . 5.67 . 'relative height' bmse001206 4 6 . 5.43 . 'relative height' bmse001206 4 7 . -6.26 . 'relative height' bmse001206 4 8 . -10.19 . 'relative height' bmse001206 4 9 . -10.18 . 'relative height' bmse001206 4 10 . -7.76 . 'relative height' bmse001206 4 11 . -6.38 . 'relative height' bmse001206 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 130.7927 . . . . . . . . . . . bmse001206 4 2 . 1 130.7155 . . . . . . . . . . . bmse001206 4 3 . 1 127.5427 . . . . . . . . . . . bmse001206 4 4 . 1 126.6239 . . . . . . . . . . . bmse001206 4 5 . 1 115.5622 . . . . . . . . . . . bmse001206 4 6 . 1 115.3892 . . . . . . . . . . . bmse001206 4 7 . 1 57.1716 . . . . . . . . . . . bmse001206 4 8 . 1 48.7474 . . . . . . . . . . . bmse001206 4 9 . 1 37.6464 . . . . . . . . . . . bmse001206 4 10 . 1 35.5260 . . . . . . . . . . . bmse001206 4 11 . 1 21.9495 . . . . . . . . . . . bmse001206 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001206 _Spectral_peak_list.ID 5 _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 6 _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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 165.64 ppm . . . . . . bmse001206 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001206 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001206 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001206 5 2 . . . bmse001206 5 3 . . . bmse001206 5 4 . . . bmse001206 5 5 . . . bmse001206 5 6 . . . bmse001206 5 7 . . . bmse001206 5 8 . . . bmse001206 5 9 . . . bmse001206 5 10 . . . bmse001206 5 11 . . . bmse001206 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 205762.41 . 'relative height' bmse001206 5 2 . 196479.26 . 'relative height' bmse001206 5 3 . 208107.25 . 'relative height' bmse001206 5 4 . 205511.09 . 'relative height' bmse001206 5 5 . 243858.12 . 'relative height' bmse001206 5 6 . 169489.06 . 'relative height' bmse001206 5 7 . 222921.61 . 'relative height' bmse001206 5 8 . 155975.45 . 'relative height' bmse001206 5 9 . 129934.41 . 'relative height' bmse001206 5 10 . 231457.65 . 'relative height' bmse001206 5 11 . 159884.79 . 'relative height' bmse001206 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 130.5840 . . . . . . . . . . . bmse001206 5 1 . 2 8.0744 . . . . . . . . . . . bmse001206 5 2 . 1 127.5229 . . . . . . . . . . . bmse001206 5 2 . 2 7.3448 . . . . . . . . . . . bmse001206 5 3 . 1 126.4065 . . . . . . . . . . . bmse001206 5 3 . 2 7.3621 . . . . . . . . . . . bmse001206 5 4 . 1 115.4225 . . . . . . . . . . . bmse001206 5 4 . 2 7.3707 . . . . . . . . . . . bmse001206 5 5 . 1 57.0727 . . . . . . . . . . . bmse001206 5 5 . 2 2.3505 . . . . . . . . . . . bmse001206 5 6 . 1 48.6901 . . . . . . . . . . . bmse001206 5 6 . 2 2.3136 . . . . . . . . . . . bmse001206 5 7 . 1 48.7199 . . . . . . . . . . . bmse001206 5 7 . 2 2.5723 . . . . . . . . . . . bmse001206 5 8 . 1 37.3929 . . . . . . . . . . . bmse001206 5 8 . 2 1.4677 . . . . . . . . . . . bmse001206 5 9 . 1 37.4414 . . . . . . . . . . . bmse001206 5 9 . 2 1.6634 . . . . . . . . . . . bmse001206 5 10 . 1 35.4530 . . . . . . . . . . . bmse001206 5 10 . 2 2.9774 . . . . . . . . . . . bmse001206 5 11 . 1 21.9702 . . . . . . . . . . . bmse001206 5 11 . 2 1.8451 . . . . . . . . . . . bmse001206 5 stop_ save_