######################### # 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 bmse001253 _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 . . . . . . bmse001253 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 . . bmse001253 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 . . . bmse001253 1 2 . . . bmse001253 1 3 . . . bmse001253 1 4 . . . bmse001253 1 5 . . . bmse001253 1 6 . . . bmse001253 1 7 . . . bmse001253 1 8 . . . bmse001253 1 9 . . . bmse001253 1 10 . . . bmse001253 1 11 . . . bmse001253 1 12 . . . bmse001253 1 13 . . . bmse001253 1 14 . . . bmse001253 1 15 . . . bmse001253 1 16 . . . bmse001253 1 17 . . . bmse001253 1 18 . . . bmse001253 1 19 . . . bmse001253 1 20 . . . bmse001253 1 21 . . . bmse001253 1 22 . . . bmse001253 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 . 1.41 . 'relative height' bmse001253 1 2 . 1.37 . 'relative height' bmse001253 1 3 . 0.82 . 'relative height' bmse001253 1 4 . 0.84 . 'relative height' bmse001253 1 5 . 0.73 . 'relative height' bmse001253 1 6 . 0.70 . 'relative height' bmse001253 1 7 . 0.81 . 'relative height' bmse001253 1 8 . 0.77 . 'relative height' bmse001253 1 9 . 0.81 . 'relative height' bmse001253 1 10 . 1.18 . 'relative height' bmse001253 1 11 . 1.13 . 'relative height' bmse001253 1 12 . 1.17 . 'relative height' bmse001253 1 13 . 1.05 . 'relative height' bmse001253 1 14 . 0.25 . 'relative height' bmse001253 1 15 . 0.64 . 'relative height' bmse001253 1 16 . 0.87 . 'relative height' bmse001253 1 17 . 0.66 . 'relative height' bmse001253 1 18 . 0.27 . 'relative height' bmse001253 1 19 . 9.99 . 'relative height' bmse001253 1 20 . 8.57 . 'relative height' bmse001253 1 21 . 15.00 . 'relative height' bmse001253 1 22 . 14.73 . 'relative height' bmse001253 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 8.1983 . . . . . . . . . . . bmse001253 1 2 . 1 8.1945 . . . . . . . . . . . bmse001253 1 3 . 1 7.6244 . . . . . . . . . . . bmse001253 1 4 . 1 7.6170 . . . . . . . . . . . bmse001253 1 5 . 1 7.4202 . . . . . . . . . . . bmse001253 1 6 . 1 7.4164 . . . . . . . . . . . bmse001253 1 7 . 1 7.3990 . . . . . . . . . . . bmse001253 1 8 . 1 7.3951 . . . . . . . . . . . bmse001253 1 9 . 1 7.2300 . . . . . . . . . . . bmse001253 1 10 . 1 7.2224 . . . . . . . . . . . bmse001253 1 11 . 1 7.2150 . . . . . . . . . . . bmse001253 1 12 . 1 7.0162 . . . . . . . . . . . bmse001253 1 13 . 1 6.9950 . . . . . . . . . . . bmse001253 1 14 . 1 3.1070 . . . . . . . . . . . bmse001253 1 15 . 1 3.0932 . . . . . . . . . . . bmse001253 1 16 . 1 3.0794 . . . . . . . . . . . bmse001253 1 17 . 1 3.0656 . . . . . . . . . . . bmse001253 1 18 . 1 3.0518 . . . . . . . . . . . bmse001253 1 19 . 1 2.8259 . . . . . . . . . . . bmse001253 1 20 . 1 2.6649 . . . . . . . . . . . bmse001253 1 21 . 1 1.3657 . . . . . . . . . . . bmse001253 1 22 . 1 1.3519 . . . . . . . . . . . bmse001253 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 bmse001253 _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 . . . . . . bmse001253 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 . . bmse001253 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 . . . bmse001253 2 2 . . . bmse001253 2 3 . . . bmse001253 2 4 . . . bmse001253 2 5 . . . bmse001253 2 6 . . . bmse001253 2 7 . . . bmse001253 2 8 . . . bmse001253 2 9 . . . bmse001253 2 10 . . . bmse001253 2 11 . . . bmse001253 2 12 . . . bmse001253 2 13 . . . bmse001253 2 14 . . . bmse001253 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.45 . 'relative height' bmse001253 2 2 . 1.72 . 'relative height' bmse001253 2 3 . 1.37 . 'relative height' bmse001253 2 4 . 1.17 . 'relative height' bmse001253 2 5 . 3.60 . 'relative height' bmse001253 2 6 . 3.00 . 'relative height' bmse001253 2 7 . 3.36 . 'relative height' bmse001253 2 8 . 1.55 . 'relative height' bmse001253 2 9 . 3.53 . 'relative height' bmse001253 2 10 . 3.12 . 'relative height' bmse001253 2 11 . 3.29 . 'relative height' bmse001253 2 12 . 7.30 . 'relative height' bmse001253 2 13 . 2.91 . 'relative height' bmse001253 2 14 . 2.65 . 'relative height' bmse001253 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 . 1 144.3091 . . . . . . . . . . . bmse001253 2 2 . 1 139.8790 . . . . . . . . . . . bmse001253 2 3 . 1 137.1543 . . . . . . . . . . . bmse001253 2 4 . 1 136.1646 . . . . . . . . . . . bmse001253 2 5 . 1 136.0239 . . . . . . . . . . . bmse001253 2 6 . 1 134.8507 . . . . . . . . . . . bmse001253 2 7 . 1 133.3303 . . . . . . . . . . . bmse001253 2 8 . 1 125.1594 . . . . . . . . . . . bmse001253 2 9 . 1 125.0302 . . . . . . . . . . . bmse001253 2 10 . 1 112.6878 . . . . . . . . . . . bmse001253 2 11 . 1 38.2529 . . . . . . . . . . . bmse001253 2 12 . 1 24.7808 . . . . . . . . . . . bmse001253 2 13 . 1 24.0750 . . . . . . . . . . . bmse001253 2 14 . 1 12.8845 . . . . . . . . . . . bmse001253 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 . . . . 11 144.3091 1 . 1 1 1 BMET001253 C11 . . . bmse001253 2 2 1 . . . . 13 139.8790 1 . 1 1 1 BMET001253 C13 . . . bmse001253 2 3 1 . . . . 15 137.1543 1 . 1 1 1 BMET001253 C15 . . . bmse001253 2 4 1 . . . . 14 136.1646 1 . 1 1 1 BMET001253 C14 . . . bmse001253 2 5 1 . . . . 6 136.0239 1 . 1 1 1 BMET001253 C6 . . . bmse001253 2 6 1 . . . . 5 134.8507 1 . 1 1 1 BMET001253 C5 . . . bmse001253 2 7 1 . . . . 9 133.3303 1 . 1 1 1 BMET001253 C9 . . . bmse001253 2 8 1 . . . . 7 125.1594 1 . 1 1 1 BMET001253 C7 . . . bmse001253 2 9 1 . . . . 12 125.0302 1 . 1 1 1 BMET001253 C12 . . . bmse001253 2 10 1 . . . . 8 112.6878 1 . 1 1 1 BMET001253 C8 . . . bmse001253 2 11 1 . . . . 10 38.2529 1 . 1 1 1 BMET001253 C10 . . . bmse001253 2 12 1 . . . . 1 24.7808 1 . 1 1 1 BMET001253 C1 . . . bmse001253 2 13 1 . . . . 3 24.0750 1 . 1 1 1 BMET001253 C3 . . . bmse001253 2 14 1 . . . . 4 12.8845 1 . 1 1 1 BMET001253 C4 . . . bmse001253 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 bmse001253 _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 . . . . . . bmse001253 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 . . bmse001253 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 . . . bmse001253 3 2 . . . bmse001253 3 3 . . . bmse001253 3 4 . . . bmse001253 3 5 . . . bmse001253 3 6 . . . bmse001253 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 . 10.13 . 'relative height' bmse001253 3 2 . 13.76 . 'relative height' bmse001253 3 3 . 10.43 . 'relative height' bmse001253 3 4 . 13.67 . 'relative height' bmse001253 3 5 . 13.42 . 'relative height' bmse001253 3 6 . 15.00 . 'relative height' bmse001253 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 . 1 135.9935 . . . . . . . . . . . bmse001253 3 2 . 1 134.8226 . . . . . . . . . . . bmse001253 3 3 . 1 133.3041 . . . . . . . . . . . bmse001253 3 4 . 1 125.0018 . . . . . . . . . . . bmse001253 3 5 . 1 112.6589 . . . . . . . . . . . bmse001253 3 6 . 1 38.2261 . . . . . . . . . . . bmse001253 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 bmse001253 _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 . . . . . . bmse001253 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 . . bmse001253 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 . . . bmse001253 4 2 . . . bmse001253 4 3 . . . bmse001253 4 4 . . . bmse001253 4 5 . . . bmse001253 4 6 . . . bmse001253 4 7 . . . bmse001253 4 8 . . . bmse001253 4 9 . . . bmse001253 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 . 3.90 . 'relative height' bmse001253 4 2 . 5.25 . 'relative height' bmse001253 4 3 . 3.79 . 'relative height' bmse001253 4 4 . 5.25 . 'relative height' bmse001253 4 5 . 5.30 . 'relative height' bmse001253 4 6 . 5.63 . 'relative height' bmse001253 4 7 . 15.00 . 'relative height' bmse001253 4 8 . 5.38 . 'relative height' bmse001253 4 9 . 4.23 . 'relative height' bmse001253 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 . 1 136.0091 . . . . . . . . . . . bmse001253 4 2 . 1 134.8382 . . . . . . . . . . . bmse001253 4 3 . 1 133.3197 . . . . . . . . . . . bmse001253 4 4 . 1 125.0174 . . . . . . . . . . . bmse001253 4 5 . 1 112.6745 . . . . . . . . . . . bmse001253 4 6 . 1 38.2416 . . . . . . . . . . . bmse001253 4 7 . 1 24.7713 . . . . . . . . . . . bmse001253 4 8 . 1 24.0633 . . . . . . . . . . . bmse001253 4 9 . 1 12.8761 . . . . . . . . . . . bmse001253 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 bmse001253 _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 . . . . . . bmse001253 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001253 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 . . bmse001253 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 . . . bmse001253 5 2 . . . bmse001253 5 3 . . . bmse001253 5 4 . . . bmse001253 5 5 . . . bmse001253 5 6 . . . bmse001253 5 7 . . . bmse001253 5 8 . . . bmse001253 5 9 . . . bmse001253 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 . 163693.46 . 'relative height' bmse001253 5 2 . 152902.98 . 'relative height' bmse001253 5 3 . 199143.35 . 'relative height' bmse001253 5 4 . 141572.56 . 'relative height' bmse001253 5 5 . 194059.77 . 'relative height' bmse001253 5 6 . 95773.42 . 'relative height' bmse001253 5 7 . 698059.52 . 'relative height' bmse001253 5 8 . 324872.28 . 'relative height' bmse001253 5 9 . 310164.95 . 'relative height' bmse001253 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 . 1 135.7973 . . . . . . . . . . . bmse001253 5 1 . 2 7.6174 . . . . . . . . . . . bmse001253 5 2 . 1 134.6422 . . . . . . . . . . . bmse001253 5 2 . 2 7.4011 . . . . . . . . . . . bmse001253 5 3 . 1 133.2705 . . . . . . . . . . . bmse001253 5 3 . 2 8.1941 . . . . . . . . . . . bmse001253 5 4 . 1 125.1126 . . . . . . . . . . . bmse001253 5 4 . 2 7.0046 . . . . . . . . . . . bmse001253 5 5 . 1 112.5508 . . . . . . . . . . . bmse001253 5 5 . 2 7.2209 . . . . . . . . . . . bmse001253 5 6 . 1 38.1191 . . . . . . . . . . . bmse001253 5 6 . 2 3.0781 . . . . . . . . . . . bmse001253 5 7 . 1 24.5997 . . . . . . . . . . . bmse001253 5 7 . 2 1.3650 . . . . . . . . . . . bmse001253 5 8 . 1 23.9725 . . . . . . . . . . . bmse001253 5 8 . 2 2.8225 . . . . . . . . . . . bmse001253 5 9 . 1 13.0316 . . . . . . . . . . . bmse001253 5 9 . 2 2.6648 . . . . . . . . . . . bmse001253 5 stop_ save_