######################### # 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 bmse001257 _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 . . . . . . bmse001257 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 . . bmse001257 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 . . . bmse001257 1 2 . . . bmse001257 1 3 . . . bmse001257 1 4 . . . bmse001257 1 5 . . . bmse001257 1 6 . . . bmse001257 1 7 . . . bmse001257 1 8 . . . bmse001257 1 9 . . . bmse001257 1 10 . . . bmse001257 1 11 . . . bmse001257 1 12 . . . bmse001257 1 13 . . . bmse001257 1 14 . . . bmse001257 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 . 1.32 . 'relative height' bmse001257 1 2 . 1.61 . 'relative height' bmse001257 1 3 . 1.42 . 'relative height' bmse001257 1 4 . 1.75 . 'relative height' bmse001257 1 5 . 2.94 . 'relative height' bmse001257 1 6 . 3.19 . 'relative height' bmse001257 1 7 . 2.66 . 'relative height' bmse001257 1 8 . 2.51 . 'relative height' bmse001257 1 9 . 5.52 . 'relative height' bmse001257 1 10 . 2.81 . 'relative height' bmse001257 1 11 . 3.15 . 'relative height' bmse001257 1 12 . 2.68 . 'relative height' bmse001257 1 13 . 2.91 . 'relative height' bmse001257 1 14 . 15.00 . 'relative height' bmse001257 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 7.5621 . . . . . . . . . . . bmse001257 1 2 . 1 7.5576 . . . . . . . . . . . bmse001257 1 3 . 1 7.5451 . . . . . . . . . . . bmse001257 1 4 . 1 7.5406 . . . . . . . . . . . bmse001257 1 5 . 1 7.4356 . . . . . . . . . . . bmse001257 1 6 . 1 7.4311 . . . . . . . . . . . bmse001257 1 7 . 1 7.0977 . . . . . . . . . . . bmse001257 1 8 . 1 7.0804 . . . . . . . . . . . bmse001257 1 9 . 1 6.7669 . . . . . . . . . . . bmse001257 1 10 . 1 6.4743 . . . . . . . . . . . bmse001257 1 11 . 1 6.4702 . . . . . . . . . . . bmse001257 1 12 . 1 6.2050 . . . . . . . . . . . bmse001257 1 13 . 1 6.2009 . . . . . . . . . . . bmse001257 1 14 . 1 3.8696 . . . . . . . . . . . bmse001257 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 bmse001257 _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 . . . . . . bmse001257 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 . . bmse001257 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 . . . bmse001257 2 2 . . . bmse001257 2 3 . . . bmse001257 2 4 . . . bmse001257 2 5 . . . bmse001257 2 6 . . . bmse001257 2 7 . . . bmse001257 2 8 . . . bmse001257 2 9 . . . bmse001257 2 10 . . . bmse001257 2 11 . . . bmse001257 2 12 . . . bmse001257 2 13 . . . bmse001257 2 14 . . . bmse001257 2 15 . . . bmse001257 2 16 . . . bmse001257 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 . 0.44 . 'relative height' bmse001257 2 2 . 0.32 . 'relative height' bmse001257 2 3 . 0.41 . 'relative height' bmse001257 2 4 . 0.47 . 'relative height' bmse001257 2 5 . 0.45 . 'relative height' bmse001257 2 6 . 0.36 . 'relative height' bmse001257 2 7 . 0.29 . 'relative height' bmse001257 2 8 . 0.50 . 'relative height' bmse001257 2 9 . 0.46 . 'relative height' bmse001257 2 10 . 0.41 . 'relative height' bmse001257 2 11 . 0.56 . 'relative height' bmse001257 2 12 . 0.42 . 'relative height' bmse001257 2 13 . 0.50 . 'relative height' bmse001257 2 14 . 0.39 . 'relative height' bmse001257 2 15 . 0.52 . 'relative height' bmse001257 2 16 . 0.94 . 'relative height' bmse001257 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 . 1 181.7212 . . . . . . . . . . . bmse001257 2 2 . 1 164.2211 . . . . . . . . . . . bmse001257 2 3 . 1 163.5249 . . . . . . . . . . . bmse001257 2 4 . 1 161.4776 . . . . . . . . . . . bmse001257 2 5 . 1 157.3257 . . . . . . . . . . . bmse001257 2 6 . 1 151.1273 . . . . . . . . . . . bmse001257 2 7 . 1 146.7756 . . . . . . . . . . . bmse001257 2 8 . 1 122.9909 . . . . . . . . . . . bmse001257 2 9 . 1 118.7432 . . . . . . . . . . . bmse001257 2 10 . 1 112.9338 . . . . . . . . . . . bmse001257 2 11 . 1 112.1242 . . . . . . . . . . . bmse001257 2 12 . 1 103.7556 . . . . . . . . . . . bmse001257 2 13 . 1 103.5284 . . . . . . . . . . . bmse001257 2 14 . 1 98.8828 . . . . . . . . . . . bmse001257 2 15 . 1 93.9191 . . . . . . . . . . . bmse001257 2 16 . 1 55.7621 . . . . . . . . . . . bmse001257 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 . . . . 12 181.7212 1 . 1 1 1 BMET001257 C12 . . . bmse001257 2 2 1 . . . . 9 164.2211 1 . 1 1 1 BMET001257 C9 . . . bmse001257 2 3 1 . . . . 14 163.5249 1 . 1 1 1 BMET001257 C14 . . . bmse001257 2 4 1 . . . . 15 161.4776 1 . 1 1 1 BMET001257 C15 . . . bmse001257 2 5 1 . . . . 11 157.3257 1 . 1 1 1 BMET001257 C11 . . . bmse001257 2 6 1 . . . . 13 151.1273 1 . 1 1 1 BMET001257 C13 . . . bmse001257 2 7 1 . . . . 10 146.7756 1 . 1 1 1 BMET001257 C10 . . . bmse001257 2 8 1 . . . . 8 122.9909 1 . 1 1 1 BMET001257 C8 . . . bmse001257 2 9 1 . . . . 3 118.7432 1 . 1 1 1 BMET001257 C3 . . . bmse001257 2 10 1 . . . . 4 112.9338 1 . 1 1 1 BMET001257 C4 . . . bmse001257 2 11 1 . . . . 2 112.1242 1 . 1 1 1 BMET001257 C2 . . . bmse001257 2 12 1 . . . . 7 103.7556 1 . 1 1 1 BMET001257 C7 . . . bmse001257 2 13 1 . . . . 16 103.5284 1 . 1 1 1 BMET001257 C16 . . . bmse001257 2 14 1 . . . . 6 98.8828 1 . 1 1 1 BMET001257 C6 . . . bmse001257 2 15 1 . . . . 5 93.9191 1 . 1 1 1 BMET001257 C5 . . . bmse001257 2 16 1 . . . . 1 55.7621 1 . 1 1 1 BMET001257 C1 . . . bmse001257 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 bmse001257 _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 . . . . . . bmse001257 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 . . bmse001257 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 . . . bmse001257 3 2 . . . bmse001257 3 3 . . . bmse001257 3 4 . . . bmse001257 3 5 . . . bmse001257 3 6 . . . bmse001257 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 . 12.27 . 'relative height' bmse001257 3 2 . 11.19 . 'relative height' bmse001257 3 3 . 15.00 . 'relative height' bmse001257 3 4 . 13.08 . 'relative height' bmse001257 3 5 . 11.73 . 'relative height' bmse001257 3 6 . 13.99 . 'relative height' bmse001257 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 . 1 118.4982 . . . . . . . . . . . bmse001257 3 2 . 1 112.6878 . . . . . . . . . . . bmse001257 3 3 . 1 111.8781 . . . . . . . . . . . bmse001257 3 4 . 1 103.2839 . . . . . . . . . . . bmse001257 3 5 . 1 98.6373 . . . . . . . . . . . bmse001257 3 6 . 1 93.6735 . . . . . . . . . . . bmse001257 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 bmse001257 _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 . . . . . . bmse001257 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 . . bmse001257 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 . . . bmse001257 4 2 . . . bmse001257 4 3 . . . bmse001257 4 4 . . . bmse001257 4 5 . . . bmse001257 4 6 . . . bmse001257 4 7 . . . bmse001257 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 . 3.42 . 'relative height' bmse001257 4 2 . 2.96 . 'relative height' bmse001257 4 3 . 4.68 . 'relative height' bmse001257 4 4 . 3.95 . 'relative height' bmse001257 4 5 . 3.24 . 'relative height' bmse001257 4 6 . 4.46 . 'relative height' bmse001257 4 7 . 15.00 . 'relative height' bmse001257 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 . 1 118.4954 . . . . . . . . . . . bmse001257 4 2 . 1 112.6853 . . . . . . . . . . . bmse001257 4 3 . 1 111.8755 . . . . . . . . . . . bmse001257 4 4 . 1 103.2821 . . . . . . . . . . . bmse001257 4 5 . 1 98.6355 . . . . . . . . . . . bmse001257 4 6 . 1 93.6716 . . . . . . . . . . . bmse001257 4 7 . 1 55.5155 . . . . . . . . . . . bmse001257 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 bmse001257 _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 . . . . . . bmse001257 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001257 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 . . bmse001257 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 . . . bmse001257 5 2 . . . bmse001257 5 3 . . . bmse001257 5 4 . . . bmse001257 5 5 . . . bmse001257 5 6 . . . bmse001257 5 7 . . . bmse001257 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 . 148192.77 . 'relative height' bmse001257 5 2 . 147467.99 . 'relative height' bmse001257 5 3 . 173418.73 . 'relative height' bmse001257 5 4 . 59013.35 . 'relative height' bmse001257 5 5 . 158861.18 . 'relative height' bmse001257 5 6 . 189982.41 . 'relative height' bmse001257 5 7 . 723951.65 . 'relative height' bmse001257 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 . 1 118.4027 . . . . . . . . . . . bmse001257 5 1 . 2 7.5538 . . . . . . . . . . . bmse001257 5 2 . 1 112.5342 . . . . . . . . . . . bmse001257 5 2 . 2 7.4406 . . . . . . . . . . . bmse001257 5 3 . 1 111.8278 . . . . . . . . . . . bmse001257 5 3 . 2 7.0959 . . . . . . . . . . . bmse001257 5 4 . 1 103.2424 . . . . . . . . . . . bmse001257 5 4 . 2 6.7807 . . . . . . . . . . . bmse001257 5 5 . 1 98.5693 . . . . . . . . . . . bmse001257 5 5 . 2 6.2194 . . . . . . . . . . . bmse001257 5 6 . 1 93.6246 . . . . . . . . . . . bmse001257 5 6 . 2 6.4803 . . . . . . . . . . . bmse001257 5 7 . 1 55.4181 . . . . . . . . . . . bmse001257 5 7 . 2 3.8723 . . . . . . . . . . . bmse001257 5 stop_ save_