######################### # 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 bmse001293 _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 . . . . . . bmse001293 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 . . bmse001293 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 . . . bmse001293 1 2 . . . bmse001293 1 3 . . . bmse001293 1 4 . . . bmse001293 1 5 . . . bmse001293 1 6 . . . bmse001293 1 7 . . . bmse001293 1 8 . . . bmse001293 1 9 . . . bmse001293 1 10 . . . bmse001293 1 11 . . . bmse001293 1 12 . . . bmse001293 1 13 . . . bmse001293 1 14 . . . bmse001293 1 15 . . . bmse001293 1 16 . . . bmse001293 1 17 . . . bmse001293 1 18 . . . bmse001293 1 19 . . . bmse001293 1 20 . . . bmse001293 1 21 . . . bmse001293 1 22 . . . bmse001293 1 23 . . . bmse001293 1 24 . . . bmse001293 1 25 . . . bmse001293 1 26 . . . bmse001293 1 27 . . . bmse001293 1 28 . . . bmse001293 1 29 . . . bmse001293 1 30 . . . bmse001293 1 31 . . . bmse001293 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 . 1.74 . 'relative height' bmse001293 1 2 . 1.69 . 'relative height' bmse001293 1 3 . 0.99 . 'relative height' bmse001293 1 4 . 1.61 . 'relative height' bmse001293 1 5 . 1.23 . 'relative height' bmse001293 1 6 . 9.51 . 'relative height' bmse001293 1 7 . 9.21 . 'relative height' bmse001293 1 8 . 0.17 . 'relative height' bmse001293 1 9 . 15.00 . 'relative height' bmse001293 1 10 . 0.22 . 'relative height' bmse001293 1 11 . 0.17 . 'relative height' bmse001293 1 12 . 0.14 . 'relative height' bmse001293 1 13 . 0.98 . 'relative height' bmse001293 1 14 . 1.43 . 'relative height' bmse001293 1 15 . 0.86 . 'relative height' bmse001293 1 16 . 9.77 . 'relative height' bmse001293 1 17 . 0.15 . 'relative height' bmse001293 1 18 . 0.21 . 'relative height' bmse001293 1 19 . 5.42 . 'relative height' bmse001293 1 20 . 0.83 . 'relative height' bmse001293 1 21 . 0.72 . 'relative height' bmse001293 1 22 . 1.46 . 'relative height' bmse001293 1 23 . 1.55 . 'relative height' bmse001293 1 24 . 1.39 . 'relative height' bmse001293 1 25 . 1.38 . 'relative height' bmse001293 1 26 . 0.78 . 'relative height' bmse001293 1 27 . 0.74 . 'relative height' bmse001293 1 28 . 0.74 . 'relative height' bmse001293 1 29 . 0.33 . 'relative height' bmse001293 1 30 . 0.32 . 'relative height' bmse001293 1 31 . 0.33 . 'relative height' bmse001293 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 7.5101 . . . . . . . . . . . bmse001293 1 2 . 1 7.5093 . . . . . . . . . . . bmse001293 1 3 . 1 4.0284 . . . . . . . . . . . bmse001293 1 4 . 1 4.0144 . . . . . . . . . . . bmse001293 1 5 . 1 4.0000 . . . . . . . . . . . bmse001293 1 6 . 1 3.9876 . . . . . . . . . . . bmse001293 1 7 . 1 3.9869 . . . . . . . . . . . bmse001293 1 8 . 1 3.5820 . . . . . . . . . . . bmse001293 1 9 . 1 3.5733 . . . . . . . . . . . bmse001293 1 10 . 1 3.5672 . . . . . . . . . . . bmse001293 1 11 . 1 3.5662 . . . . . . . . . . . bmse001293 1 12 . 1 3.5653 . . . . . . . . . . . bmse001293 1 13 . 1 2.5204 . . . . . . . . . . . bmse001293 1 14 . 1 2.5056 . . . . . . . . . . . bmse001293 1 15 . 1 2.4922 . . . . . . . . . . . bmse001293 1 16 . 1 2.1465 . . . . . . . . . . . bmse001293 1 17 . 1 1.7071 . . . . . . . . . . . bmse001293 1 18 . 1 1.7013 . . . . . . . . . . . bmse001293 1 19 . 1 1.6866 . . . . . . . . . . . bmse001293 1 20 . 1 1.6765 . . . . . . . . . . . bmse001293 1 21 . 1 1.6737 . . . . . . . . . . . bmse001293 1 22 . 1 1.6660 . . . . . . . . . . . bmse001293 1 23 . 1 1.6593 . . . . . . . . . . . bmse001293 1 24 . 1 1.6567 . . . . . . . . . . . bmse001293 1 25 . 1 1.6523 . . . . . . . . . . . bmse001293 1 26 . 1 1.6479 . . . . . . . . . . . bmse001293 1 27 . 1 1.6443 . . . . . . . . . . . bmse001293 1 28 . 1 1.6422 . . . . . . . . . . . bmse001293 1 29 . 1 1.6346 . . . . . . . . . . . bmse001293 1 30 . 1 1.6321 . . . . . . . . . . . bmse001293 1 31 . 1 1.6299 . . . . . . . . . . . bmse001293 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 bmse001293 _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 . . . . . . bmse001293 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 . . bmse001293 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 . . . bmse001293 2 2 . . . bmse001293 2 3 . . . bmse001293 2 4 . . . bmse001293 2 5 . . . bmse001293 2 6 . . . bmse001293 2 7 . . . bmse001293 2 8 . . . bmse001293 2 9 . . . bmse001293 2 10 . . . bmse001293 2 11 . . . bmse001293 2 12 . . . bmse001293 2 13 . . . bmse001293 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 . 0.51 . 'relative height' bmse001293 2 2 . 0.46 . 'relative height' bmse001293 2 3 . 0.39 . 'relative height' bmse001293 2 4 . 0.37 . 'relative height' bmse001293 2 5 . 1.02 . 'relative height' bmse001293 2 6 . 0.30 . 'relative height' bmse001293 2 7 . 1.26 . 'relative height' bmse001293 2 8 . 0.97 . 'relative height' bmse001293 2 9 . 0.95 . 'relative height' bmse001293 2 10 . 1.00 . 'relative height' bmse001293 2 11 . 1.09 . 'relative height' bmse001293 2 12 . 1.10 . 'relative height' bmse001293 2 13 . 1.28 . 'relative height' bmse001293 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 . 1 208.8339 . . . . . . . . . . . bmse001293 2 2 . 1 155.2657 . . . . . . . . . . . bmse001293 2 3 . 1 151.4540 . . . . . . . . . . . bmse001293 2 4 . 1 148.7464 . . . . . . . . . . . bmse001293 2 5 . 1 141.4242 . . . . . . . . . . . bmse001293 2 6 . 1 107.6331 . . . . . . . . . . . bmse001293 2 7 . 1 43.1773 . . . . . . . . . . . bmse001293 2 8 . 1 40.8047 . . . . . . . . . . . bmse001293 2 9 . 1 33.6078 . . . . . . . . . . . bmse001293 2 10 . 1 29.9742 . . . . . . . . . . . bmse001293 2 11 . 1 29.6935 . . . . . . . . . . . bmse001293 2 12 . 1 27.4045 . . . . . . . . . . . bmse001293 2 13 . 1 20.9450 . . . . . . . . . . . bmse001293 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 . . . . 9 208.8339 1 . 1 1 1 BMET001293 C9 . . . bmse001293 2 2 1 . . . . 12 155.2657 1 . 1 1 1 BMET001293 C12 . . . bmse001293 2 3 1 . . . . 13 151.4540 1 . 1 1 1 BMET001293 C13 . . . bmse001293 2 4 1 . . . . 11 148.7464 1 . 1 1 1 BMET001293 C11 . . . bmse001293 2 5 1 . . . . 8 141.4242 1 . 1 1 1 BMET001293 C8 . . . bmse001293 2 6 1 . . . . 10 107.6331 1 . 1 1 1 BMET001293 C10 . . . bmse001293 2 7 1 . . . . 6 43.1773 1 . 1 1 1 BMET001293 C6 . . . bmse001293 2 8 1 . . . . 7 40.8047 1 . 1 1 1 BMET001293 C7 . . . bmse001293 2 9 1 . . . . 2 33.6078 1 . 1 1 1 BMET001293 C2 . . . bmse001293 2 10 1 . . . . 1 29.9742 1 . 1 1 1 BMET001293 C1 . . . bmse001293 2 11 1 . . . . 3 29.6935 1 . 1 1 1 BMET001293 C3 . . . bmse001293 2 12 1 . . . . 5 27.4045 1 . 1 1 1 BMET001293 C5 . . . bmse001293 2 13 1 . . . . 4 20.9450 1 . 1 1 1 BMET001293 C4 . . . bmse001293 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 bmse001293 _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 . . . . . . bmse001293 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 . . bmse001293 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 . . . bmse001293 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 . 15.00 . 'relative height' bmse001293 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 . 1 141.4225 . . . . . . . . . . . bmse001293 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 bmse001293 _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 . . . . . . bmse001293 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 . . bmse001293 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 . . . bmse001293 4 2 . . . bmse001293 4 3 . . . bmse001293 4 4 . . . bmse001293 4 5 . . . bmse001293 4 6 . . . bmse001293 4 7 . . . bmse001293 4 8 . . . bmse001293 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 . 4.51 . 'relative height' bmse001293 4 2 . -11.51 . 'relative height' bmse001293 4 3 . -14.26 . 'relative height' bmse001293 4 4 . 14.70 . 'relative height' bmse001293 4 5 . 7.87 . 'relative height' bmse001293 4 6 . 9.25 . 'relative height' bmse001293 4 7 . -13.67 . 'relative height' bmse001293 4 8 . -15.00 . 'relative height' bmse001293 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 . 1 141.4284 . . . . . . . . . . . bmse001293 4 2 . 1 43.1795 . . . . . . . . . . . bmse001293 4 3 . 1 40.8085 . . . . . . . . . . . bmse001293 4 4 . 1 33.6107 . . . . . . . . . . . bmse001293 4 5 . 1 29.9767 . . . . . . . . . . . bmse001293 4 6 . 1 29.6975 . . . . . . . . . . . bmse001293 4 7 . 1 27.4102 . . . . . . . . . . . bmse001293 4 8 . 1 20.9498 . . . . . . . . . . . bmse001293 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 bmse001293 _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' . . 165.00 ppm . . . . . . bmse001293 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001293 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 . . bmse001293 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 . . . bmse001293 5 2 . . . bmse001293 5 3 . . . bmse001293 5 4 . . . bmse001293 5 5 . . . bmse001293 5 6 . . . bmse001293 5 7 . . . bmse001293 5 8 . . . bmse001293 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 . 73402.07 . 'relative height' bmse001293 5 2 . 207944.24 . 'relative height' bmse001293 5 3 . 399035.12 . 'relative height' bmse001293 5 4 . 615900.51 . 'relative height' bmse001293 5 5 . 284298.26 . 'relative height' bmse001293 5 6 . 568792.10 . 'relative height' bmse001293 5 7 . 218239.07 . 'relative height' bmse001293 5 8 . 126065.69 . 'relative height' bmse001293 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 . 1 141.3854 . . . . . . . . . . . bmse001293 5 1 . 2 7.5117 . . . . . . . . . . . bmse001293 5 2 . 1 43.1923 . . . . . . . . . . . bmse001293 5 2 . 2 2.5150 . . . . . . . . . . . bmse001293 5 3 . 1 40.8413 . . . . . . . . . . . bmse001293 5 3 . 2 4.0019 . . . . . . . . . . . bmse001293 5 4 . 1 33.7337 . . . . . . . . . . . bmse001293 5 4 . 2 3.9842 . . . . . . . . . . . bmse001293 5 5 . 1 30.0706 . . . . . . . . . . . bmse001293 5 5 . 2 2.1576 . . . . . . . . . . . bmse001293 5 6 . 1 29.7972 . . . . . . . . . . . bmse001293 5 6 . 2 3.5695 . . . . . . . . . . . bmse001293 5 7 . 1 27.5009 . . . . . . . . . . . bmse001293 5 7 . 2 1.6722 . . . . . . . . . . . bmse001293 5 8 . 1 21.0494 . . . . . . . . . . . bmse001293 5 8 . 2 1.6722 . . . . . . . . . . . bmse001293 5 stop_ save_