######################### # 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 bmse001336 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 1 2 . . . bmse001336 1 3 . . . bmse001336 1 4 . . . bmse001336 1 5 . . . bmse001336 1 6 . . . bmse001336 1 7 . . . bmse001336 1 8 . . . bmse001336 1 9 . . . bmse001336 1 10 . . . bmse001336 1 11 . . . bmse001336 1 12 . . . bmse001336 1 13 . . . bmse001336 1 14 . . . bmse001336 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 . 0.8876391 . 'relative height' bmse001336 1 2 . 0.2611051 . 'relative height' bmse001336 1 3 . 0.2930778 . 'relative height' bmse001336 1 4 . 0.9192319 . 'relative height' bmse001336 1 5 . 0.901506 . 'relative height' bmse001336 1 6 . 0.2561247 . 'relative height' bmse001336 1 7 . 0.2663588 . 'relative height' bmse001336 1 8 . 0.8327321 . 'relative height' bmse001336 1 9 . 1.492333 . 'relative height' bmse001336 1 10 . 4.399067 . 'relative height' bmse001336 1 11 . 4.052902 . 'relative height' bmse001336 1 12 . 3.890412 . 'relative height' bmse001336 1 13 . 4.153562 . 'relative height' bmse001336 1 14 . 3.88381 . 'relative height' bmse001336 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 8.012911 . . . . . . . . . . . bmse001336 1 2 . 1 8.008719 . . . . . . . . . . . bmse001336 1 3 . 1 7.999147 . . . . . . . . . . . bmse001336 1 4 . 1 7.994944 . . . . . . . . . . . bmse001336 1 5 . 1 7.15079 . . . . . . . . . . . bmse001336 1 6 . 1 7.146626 . . . . . . . . . . . bmse001336 1 7 . 1 7.136903 . . . . . . . . . . . bmse001336 1 8 . 1 7.1328 . . . . . . . . . . . bmse001336 1 9 . 1 6.774813 . . . . . . . . . . . bmse001336 1 10 . 1 4.029773 . . . . . . . . . . . bmse001336 1 11 . 1 3.969444 . . . . . . . . . . . bmse001336 1 12 . 1 3.859372 . . . . . . . . . . . bmse001336 1 13 . 1 3.845093 . . . . . . . . . . . bmse001336 1 14 . 1 3.785607 . . . . . . . . . . . bmse001336 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 bmse001336 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 2 2 . . . bmse001336 2 3 . . . bmse001336 2 4 . . . bmse001336 2 5 . . . bmse001336 2 6 . . . bmse001336 2 7 . . . bmse001336 2 8 . . . bmse001336 2 9 . . . bmse001336 2 10 . . . bmse001336 2 11 . . . bmse001336 2 12 . . . bmse001336 2 13 . . . bmse001336 2 14 . . . bmse001336 2 15 . . . bmse001336 2 16 . . . bmse001336 2 17 . . . bmse001336 2 18 . . . bmse001336 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 . 0.5030369 . 'relative height' bmse001336 2 2 . 0.5435287 . 'relative height' bmse001336 2 3 . 0.501402 . 'relative height' bmse001336 2 4 . 0.473574 . 'relative height' bmse001336 2 5 . 0.4112415 . 'relative height' bmse001336 2 6 . 0.3787335 . 'relative height' bmse001336 2 7 . 0.4109024 . 'relative height' bmse001336 2 8 . 0.4633971 . 'relative height' bmse001336 2 9 . 1.443935 . 'relative height' bmse001336 2 10 . 0.4964797 . 'relative height' bmse001336 2 11 . 1.465468 . 'relative height' bmse001336 2 12 . 0.4526047 . 'relative height' bmse001336 2 13 . 0.7323308 . 'relative height' bmse001336 2 14 . 1.054011 . 'relative height' bmse001336 2 15 . 1.041882 . 'relative height' bmse001336 2 16 . 1.040334 . 'relative height' bmse001336 2 17 . 1.078418 . 'relative height' bmse001336 2 18 . 1.031712 . 'relative height' bmse001336 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 . 1 175.797867 . . . . . . . . . . . bmse001336 2 2 . 1 162.012177 . . . . . . . . . . . bmse001336 2 3 . 1 160.371597 . . . . . . . . . . . bmse001336 2 4 . 1 150.970795 . . . . . . . . . . . bmse001336 2 5 . 1 147.538605 . . . . . . . . . . . bmse001336 2 6 . 1 147.166595 . . . . . . . . . . . bmse001336 2 7 . 1 143.578094 . . . . . . . . . . . bmse001336 2 8 . 1 137.753433 . . . . . . . . . . . bmse001336 2 9 . 1 127.789917 . . . . . . . . . . . bmse001336 2 10 . 1 123.064369 . . . . . . . . . . . bmse001336 2 11 . 1 114.68718 . . . . . . . . . . . bmse001336 2 12 . 1 114.321548 . . . . . . . . . . . bmse001336 2 13 . 1 106.073547 . . . . . . . . . . . bmse001336 2 14 . 1 61.935581 . . . . . . . . . . . bmse001336 2 15 . 1 61.883816 . . . . . . . . . . . bmse001336 2 16 . 1 61.554218 . . . . . . . . . . . bmse001336 2 17 . 1 61.427391 . . . . . . . . . . . bmse001336 2 18 . 1 55.535404 . . . . . . . . . . . bmse001336 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 . . . . 13 175.797867 1 . 1 1 1 BMET001336 C13 . . . bmse001336 2 2 1 . . . . 12 162.012177 1 . 1 1 1 BMET001336 C12 . . . bmse001336 2 3 1 . . . . 14 160.371597 1 . 1 1 1 BMET001336 C14 . . . bmse001336 2 6 1 . . . . 17 147.166595 1 . 1 1 1 BMET001336 C17 . . . bmse001336 2 9 1 . . . . 6 127.789917 1 . 1 1 1 BMET001336 C6 . . . bmse001336 2 10 1 . . . . 11 123.064369 1 . 1 1 1 BMET001336 C11 . . . bmse001336 2 11 1 . . . . 8 114.68718 1 . 1 1 1 BMET001336 C8 . . . bmse001336 2 12 1 . . . . 15 114.321548 1 . 1 1 1 BMET001336 C15 . . . bmse001336 2 13 1 . . . . 10 106.073547 1 . 1 1 1 BMET001336 C10 . . . bmse001336 2 18 1 . . . . 1 55.535404 1 . 1 1 1 BMET001336 C1 . . . bmse001336 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 bmse001336 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 3 2 . . . bmse001336 3 3 . . . bmse001336 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 . 15.0 . 'relative height' bmse001336 3 2 . 14.96648 . 'relative height' bmse001336 3 3 . 7.316499 . 'relative height' bmse001336 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 . 1 127.530205 . . . . . . . . . . . bmse001336 3 2 . 1 114.428223 . . . . . . . . . . . bmse001336 3 3 . 1 105.813698 . . . . . . . . . . . bmse001336 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 bmse001336 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 4 2 . . . bmse001336 4 3 . . . bmse001336 4 4 . . . bmse001336 4 5 . . . bmse001336 4 6 . . . bmse001336 4 7 . . . bmse001336 4 8 . . . bmse001336 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 . 7.98762 . 'relative height' bmse001336 4 2 . 8.11726 . 'relative height' bmse001336 4 3 . 4.143063 . 'relative height' bmse001336 4 4 . 10.58738 . 'relative height' bmse001336 4 5 . 10.28824 . 'relative height' bmse001336 4 6 . 12.41203 . 'relative height' bmse001336 4 7 . 6.080977 . 'relative height' bmse001336 4 8 . 15.0 . 'relative height' bmse001336 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 . 1 127.524567 . . . . . . . . . . . bmse001336 4 2 . 1 114.421844 . . . . . . . . . . . bmse001336 4 3 . 1 105.80687 . . . . . . . . . . . bmse001336 4 4 . 1 61.671932 . . . . . . . . . . . bmse001336 4 5 . 1 61.62112 . . . . . . . . . . . bmse001336 4 6 . 1 61.289143 . . . . . . . . . . . bmse001336 4 7 . 1 61.16114 . . . . . . . . . . . bmse001336 4 8 . 1 55.269714 . . . . . . . . . . . bmse001336 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 bmse001336 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001336 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 5 2 . . . bmse001336 5 3 . . . bmse001336 5 4 . . . bmse001336 5 5 . . . bmse001336 5 6 . . . bmse001336 5 7 . . . bmse001336 5 8 . . . bmse001336 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 . 637545.94140625 . 'relative height' bmse001336 5 2 . 498837.1953125 . 'relative height' bmse001336 5 3 . 297771.01953125 . 'relative height' bmse001336 5 4 . 1334212.05859375 . 'relative height' bmse001336 5 5 . 1011873.2890625 . 'relative height' bmse001336 5 6 . 908964.85546875 . 'relative height' bmse001336 5 7 . 837285.25 . 'relative height' bmse001336 5 8 . 929255.98046875 . 'relative height' bmse001336 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 . 1 127.43448375413256 . . . . . . . . . . . bmse001336 5 1 . 2 7.992978144027295 . . . . . . . . . . . bmse001336 5 2 . 1 114.4517217942045 . . . . . . . . . . . bmse001336 5 2 . 2 7.1382188486251925 . . . . . . . . . . . bmse001336 5 3 . 1 105.8364327516716 . . . . . . . . . . . bmse001336 5 3 . 2 6.7695631219823005 . . . . . . . . . . . bmse001336 5 4 . 1 61.591574155787754 . . . . . . . . . . . bmse001336 5 4 . 2 3.9595860615126153 . . . . . . . . . . . bmse001336 5 5 . 1 61.591574155787754 . . . . . . . . . . . bmse001336 5 5 . 2 3.7777451402031956 . . . . . . . . . . . bmse001336 5 6 . 1 61.24316173127355 . . . . . . . . . . . bmse001336 5 6 . 2 4.020957372454545 . . . . . . . . . . . bmse001336 5 7 . 1 61.28187422288624 . . . . . . . . . . . bmse001336 5 7 . 2 3.845935485694228 . . . . . . . . . . . bmse001336 5 8 . 1 55.32015051453218 . . . . . . . . . . . bmse001336 5 8 . 2 3.855027531759699 . . . . . . . . . . . bmse001336 5 stop_ save_