######################### # 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 bmse001264 _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 . . . . . . bmse001264 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 . . bmse001264 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 . . . bmse001264 1 2 . . . bmse001264 1 3 . . . bmse001264 1 4 . . . bmse001264 1 5 . . . bmse001264 1 6 . . . bmse001264 1 7 . . . bmse001264 1 8 . . . bmse001264 1 9 . . . bmse001264 1 10 . . . bmse001264 1 11 . . . bmse001264 1 12 . . . bmse001264 1 13 . . . bmse001264 1 14 . . . bmse001264 1 15 . . . bmse001264 1 16 . . . bmse001264 1 17 . . . bmse001264 1 18 . . . bmse001264 1 19 . . . bmse001264 1 20 . . . bmse001264 1 21 . . . bmse001264 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 . 1.45 . 'relative height' bmse001264 1 2 . 1.64 . 'relative height' bmse001264 1 3 . 1.81 . 'relative height' bmse001264 1 4 . 0.43 . 'relative height' bmse001264 1 5 . 10.13 . 'relative height' bmse001264 1 6 . 0.64 . 'relative height' bmse001264 1 7 . 0.47 . 'relative height' bmse001264 1 8 . 0.71 . 'relative height' bmse001264 1 9 . 0.79 . 'relative height' bmse001264 1 10 . 0.75 . 'relative height' bmse001264 1 11 . 0.73 . 'relative height' bmse001264 1 12 . 0.68 . 'relative height' bmse001264 1 13 . 0.79 . 'relative height' bmse001264 1 14 . 0.41 . 'relative height' bmse001264 1 15 . 0.42 . 'relative height' bmse001264 1 16 . 0.75 . 'relative height' bmse001264 1 17 . 0.58 . 'relative height' bmse001264 1 18 . 15.00 . 'relative height' bmse001264 1 19 . 1.96 . 'relative height' bmse001264 1 20 . 1.95 . 'relative height' bmse001264 1 21 . 0.99 . 'relative height' bmse001264 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 6.3669 . . . . . . . . . . . bmse001264 1 2 . 1 6.3647 . . . . . . . . . . . bmse001264 1 3 . 1 6.3305 . . . . . . . . . . . bmse001264 1 4 . 1 5.9295 . . . . . . . . . . . bmse001264 1 5 . 1 5.9131 . . . . . . . . . . . bmse001264 1 6 . 1 5.8957 . . . . . . . . . . . bmse001264 1 7 . 1 5.8755 . . . . . . . . . . . bmse001264 1 8 . 1 5.0784 . . . . . . . . . . . bmse001264 1 9 . 1 5.0751 . . . . . . . . . . . bmse001264 1 10 . 1 5.0527 . . . . . . . . . . . bmse001264 1 11 . 1 5.0492 . . . . . . . . . . . bmse001264 1 12 . 1 5.0446 . . . . . . . . . . . bmse001264 1 13 . 1 5.0410 . . . . . . . . . . . bmse001264 1 14 . 1 5.0378 . . . . . . . . . . . bmse001264 1 15 . 1 5.0353 . . . . . . . . . . . bmse001264 1 16 . 1 5.0327 . . . . . . . . . . . bmse001264 1 17 . 1 5.0301 . . . . . . . . . . . bmse001264 1 18 . 1 3.8667 . . . . . . . . . . . bmse001264 1 19 . 1 3.2795 . . . . . . . . . . . bmse001264 1 20 . 1 3.2661 . . . . . . . . . . . bmse001264 1 21 . 1 1.5418 . . . . . . . . . . . bmse001264 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 bmse001264 _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 . . . . . . bmse001264 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 . . bmse001264 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 . . . bmse001264 2 2 . . . bmse001264 2 3 . . . bmse001264 2 4 . . . bmse001264 2 5 . . . bmse001264 2 6 . . . bmse001264 2 7 . . . bmse001264 2 8 . . . bmse001264 2 9 . . . bmse001264 2 10 . . . bmse001264 2 11 . . . bmse001264 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 . 0.66 . 'relative height' bmse001264 2 2 . 0.69 . 'relative height' bmse001264 2 3 . 1.41 . 'relative height' bmse001264 2 4 . 0.87 . 'relative height' bmse001264 2 5 . 0.52 . 'relative height' bmse001264 2 6 . 1.63 . 'relative height' bmse001264 2 7 . 1.84 . 'relative height' bmse001264 2 8 . 1.56 . 'relative height' bmse001264 2 9 . 1.84 . 'relative height' bmse001264 2 10 . 1.99 . 'relative height' bmse001264 2 11 . 1.79 . 'relative height' bmse001264 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 . 1 148.9955 . . . . . . . . . . . bmse001264 2 2 . 1 143.6841 . . . . . . . . . . . bmse001264 2 3 . 1 137.5619 . . . . . . . . . . . bmse001264 2 4 . 1 134.8144 . . . . . . . . . . . bmse001264 2 5 . 1 133.6318 . . . . . . . . . . . bmse001264 2 6 . 1 116.0788 . . . . . . . . . . . bmse001264 2 7 . 1 107.7419 . . . . . . . . . . . bmse001264 2 8 . 1 102.8671 . . . . . . . . . . . bmse001264 2 9 . 1 101.4575 . . . . . . . . . . . bmse001264 2 10 . 1 56.6974 . . . . . . . . . . . bmse001264 2 11 . 1 40.4449 . . . . . . . . . . . bmse001264 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 . . . . 11 148.9955 1 . 1 1 1 BMET001264 C11 . . . bmse001264 2 2 1 . . . . 9 143.6841 1 . 1 1 1 BMET001264 C9 . . . bmse001264 2 3 1 . . . . 3 137.5619 1 . 1 1 1 BMET001264 C3 . . . bmse001264 2 4 1 . . . . 8 134.8144 1 . 1 1 1 BMET001264 C8 . . . bmse001264 2 5 1 . . . . 10 133.6318 1 . 1 1 1 BMET001264 C10 . . . bmse001264 2 6 1 . . . . 1 116.0788 1 . 1 1 1 BMET001264 C1 . . . bmse001264 2 9 1 . . . . 7 101.4575 1 . 1 1 1 BMET001264 C7 . . . bmse001264 2 10 1 . . . . 2 56.6974 1 . 1 1 1 BMET001264 C2 . . . bmse001264 2 11 1 . . . . 4 40.4449 1 . 1 1 1 BMET001264 C4 . . . bmse001264 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 bmse001264 _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 . . . . . . bmse001264 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 . . bmse001264 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 . . . bmse001264 3 2 . . . bmse001264 3 3 . . . bmse001264 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 . 8.01 . 'relative height' bmse001264 3 2 . 14.72 . 'relative height' bmse001264 3 3 . 15.00 . 'relative height' bmse001264 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 . 1 137.3620 . . . . . . . . . . . bmse001264 3 2 . 1 107.5433 . . . . . . . . . . . bmse001264 3 3 . 1 102.6661 . . . . . . . . . . . bmse001264 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 bmse001264 _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 . . . . . . bmse001264 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 . . bmse001264 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 . . . bmse001264 4 2 . . . bmse001264 4 3 . . . bmse001264 4 4 . . . bmse001264 4 5 . . . bmse001264 4 6 . . . bmse001264 4 7 . . . bmse001264 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 . 4.26 . 'relative height' bmse001264 4 2 . -7.83 . 'relative height' bmse001264 4 3 . 7.10 . 'relative height' bmse001264 4 4 . 9.71 . 'relative height' bmse001264 4 5 . -8.08 . 'relative height' bmse001264 4 6 . 15.00 . 'relative height' bmse001264 4 7 . -8.01 . 'relative height' bmse001264 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 . 1 137.3331 . . . . . . . . . . . bmse001264 4 2 . 1 115.8485 . . . . . . . . . . . bmse001264 4 3 . 1 107.5166 . . . . . . . . . . . bmse001264 4 4 . 1 102.6387 . . . . . . . . . . . bmse001264 4 5 . 1 101.2293 . . . . . . . . . . . bmse001264 4 6 . 1 56.4683 . . . . . . . . . . . bmse001264 4 7 . 1 40.2164 . . . . . . . . . . . bmse001264 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 bmse001264 _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 . . . . . . bmse001264 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001264 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 . . bmse001264 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 . . . bmse001264 5 2 . . . bmse001264 5 3 . . . bmse001264 5 4 . . . bmse001264 5 5 . . . bmse001264 5 6 . . . bmse001264 5 7 . . . bmse001264 5 8 . . . bmse001264 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 . 10715.49 . 'relative height' bmse001264 5 2 . 70878.36 . 'relative height' bmse001264 5 3 . 32777.73 . 'relative height' bmse001264 5 4 . 59362.48 . 'relative height' bmse001264 5 5 . 102255.66 . 'relative height' bmse001264 5 6 . 137201.62 . 'relative height' bmse001264 5 7 . 290018.11 . 'relative height' bmse001264 5 8 . 87798.72 . 'relative height' bmse001264 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 . 1 137.4791 . . . . . . . . . . . bmse001264 5 1 . 2 5.9296 . . . . . . . . . . . bmse001264 5 2 . 1 116.1205 . . . . . . . . . . . bmse001264 5 2 . 2 5.0596 . . . . . . . . . . . bmse001264 5 3 . 1 116.1205 . . . . . . . . . . . bmse001264 5 3 . 2 5.0891 . . . . . . . . . . . bmse001264 5 4 . 1 107.8387 . . . . . . . . . . . bmse001264 5 4 . 2 6.3435 . . . . . . . . . . . bmse001264 5 5 . 1 102.8696 . . . . . . . . . . . bmse001264 5 5 . 2 6.3773 . . . . . . . . . . . bmse001264 5 6 . 1 101.4747 . . . . . . . . . . . bmse001264 5 6 . 2 5.9338 . . . . . . . . . . . bmse001264 5 7 . 1 56.4830 . . . . . . . . . . . bmse001264 5 7 . 2 3.8803 . . . . . . . . . . . bmse001264 5 8 . 1 40.5763 . . . . . . . . . . . bmse001264 5 8 . 2 3.2898 . . . . . . . . . . . bmse001264 5 stop_ save_