######################### # 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 bmse001240 _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 . . . . . . bmse001240 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 . . bmse001240 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 . . . bmse001240 1 2 . . . bmse001240 1 3 . . . bmse001240 1 4 . . . bmse001240 1 5 . . . bmse001240 1 6 . . . bmse001240 1 7 . . . bmse001240 1 8 . . . bmse001240 1 9 . . . bmse001240 1 10 . . . bmse001240 1 11 . . . bmse001240 1 12 . . . bmse001240 1 13 . . . bmse001240 1 14 . . . bmse001240 1 15 . . . bmse001240 1 16 . . . bmse001240 1 17 . . . bmse001240 1 18 . . . bmse001240 1 19 . . . bmse001240 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 . 2.12 . 'relative height' bmse001240 1 2 . 2.37 . 'relative height' bmse001240 1 3 . 1.72 . 'relative height' bmse001240 1 4 . 1.55 . 'relative height' bmse001240 1 5 . 3.05 . 'relative height' bmse001240 1 6 . 3.89 . 'relative height' bmse001240 1 7 . 2.11 . 'relative height' bmse001240 1 8 . 2.11 . 'relative height' bmse001240 1 9 . 0.94 . 'relative height' bmse001240 1 10 . 0.92 . 'relative height' bmse001240 1 11 . 1.29 . 'relative height' bmse001240 1 12 . 1.27 . 'relative height' bmse001240 1 13 . 2.69 . 'relative height' bmse001240 1 14 . 1.92 . 'relative height' bmse001240 1 15 . 2.45 . 'relative height' bmse001240 1 16 . 12.66 . 'relative height' bmse001240 1 17 . 12.27 . 'relative height' bmse001240 1 18 . 14.87 . 'relative height' bmse001240 1 19 . 15.00 . 'relative height' bmse001240 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 8.3968 . . . . . . . . . . . bmse001240 1 2 . 1 8.3839 . . . . . . . . . . . bmse001240 1 3 . 1 8.1477 . . . . . . . . . . . bmse001240 1 4 . 1 8.1347 . . . . . . . . . . . bmse001240 1 5 . 1 7.9014 . . . . . . . . . . . bmse001240 1 6 . 1 7.7437 . . . . . . . . . . . bmse001240 1 7 . 1 7.3473 . . . . . . . . . . . bmse001240 1 8 . 1 7.3435 . . . . . . . . . . . bmse001240 1 9 . 1 6.9749 . . . . . . . . . . . bmse001240 1 10 . 1 6.9710 . . . . . . . . . . . bmse001240 1 11 . 1 6.9583 . . . . . . . . . . . bmse001240 1 12 . 1 6.9544 . . . . . . . . . . . bmse001240 1 13 . 1 6.8792 . . . . . . . . . . . bmse001240 1 14 . 1 6.8625 . . . . . . . . . . . bmse001240 1 15 . 1 4.8981 . . . . . . . . . . . bmse001240 1 16 . 1 4.0255 . . . . . . . . . . . bmse001240 1 17 . 1 4.0174 . . . . . . . . . . . bmse001240 1 18 . 1 3.7308 . . . . . . . . . . . bmse001240 1 19 . 1 3.6788 . . . . . . . . . . . bmse001240 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 bmse001240 _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 . . . . . . bmse001240 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 . . bmse001240 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 . . . bmse001240 2 2 . . . bmse001240 2 3 . . . bmse001240 2 4 . . . bmse001240 2 5 . . . bmse001240 2 6 . . . bmse001240 2 7 . . . bmse001240 2 8 . . . bmse001240 2 9 . . . bmse001240 2 10 . . . bmse001240 2 11 . . . bmse001240 2 12 . . . bmse001240 2 13 . . . bmse001240 2 14 . . . bmse001240 2 15 . . . bmse001240 2 16 . . . bmse001240 2 17 . . . bmse001240 2 18 . . . bmse001240 2 19 . . . bmse001240 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 . 0.29 . 'relative height' bmse001240 2 2 . 0.28 . 'relative height' bmse001240 2 3 . 0.32 . 'relative height' bmse001240 2 4 . 0.37 . 'relative height' bmse001240 2 5 . 0.45 . 'relative height' bmse001240 2 6 . 0.28 . 'relative height' bmse001240 2 7 . 0.15 . 'relative height' bmse001240 2 8 . 0.34 . 'relative height' bmse001240 2 9 . 0.65 . 'relative height' bmse001240 2 10 . 0.54 . 'relative height' bmse001240 2 11 . 0.60 . 'relative height' bmse001240 2 12 . 0.53 . 'relative height' bmse001240 2 13 . 0.41 . 'relative height' bmse001240 2 14 . 0.41 . 'relative height' bmse001240 2 15 . 0.50 . 'relative height' bmse001240 2 16 . 0.47 . 'relative height' bmse001240 2 17 . 0.56 . 'relative height' bmse001240 2 18 . 0.66 . 'relative height' bmse001240 2 19 . 0.26 . 'relative height' bmse001240 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 . 1 156.4774 . . . . . . . . . . . bmse001240 2 2 . 1 154.3722 . . . . . . . . . . . bmse001240 2 3 . 1 152.0206 . . . . . . . . . . . bmse001240 2 4 . 1 148.8123 . . . . . . . . . . . bmse001240 2 5 . 1 147.8505 . . . . . . . . . . . bmse001240 2 6 . 1 136.5757 . . . . . . . . . . . bmse001240 2 7 . 1 129.7149 . . . . . . . . . . . bmse001240 2 8 . 1 128.4343 . . . . . . . . . . . bmse001240 2 9 . 1 121.7202 . . . . . . . . . . . bmse001240 2 10 . 1 120.9757 . . . . . . . . . . . bmse001240 2 11 . 1 112.9236 . . . . . . . . . . . bmse001240 2 12 . 1 112.0241 . . . . . . . . . . . bmse001240 2 13 . 1 106.6880 . . . . . . . . . . . bmse001240 2 14 . 1 105.5001 . . . . . . . . . . . bmse001240 2 15 . 1 56.6842 . . . . . . . . . . . bmse001240 2 16 . 1 56.5216 . . . . . . . . . . . bmse001240 2 17 . 1 55.5662 . . . . . . . . . . . bmse001240 2 18 . 1 55.4311 . . . . . . . . . . . bmse001240 2 19 . 1 35.2357 . . . . . . . . . . . bmse001240 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 2 1 . . . . 16 154.3722 1 . 1 1 1 BMET001240 C16 . . . bmse001240 2 8 1 . . . . 13 128.4343 1 . 1 1 1 BMET001240 C13 . . . bmse001240 2 10 1 . . . . 6 120.9757 1 . 1 1 1 BMET001240 C6 . . . bmse001240 2 12 1 . . . . 5 112.0241 1 . 1 1 1 BMET001240 C5 . . . bmse001240 2 15 1 . . . . 4 56.6842 1 . 1 1 1 BMET001240 C4 . . . bmse001240 2 16 1 . . . . 3 56.5216 1 . 1 1 1 BMET001240 C3 . . . bmse001240 2 17 1 . . . . 2 55.5662 1 . 1 1 1 BMET001240 C2 . . . bmse001240 2 18 1 . . . . 1 55.4311 1 . 1 1 1 BMET001240 C1 . . . bmse001240 2 19 1 . . . . 9 35.2357 1 . 1 1 1 BMET001240 C9 . . . bmse001240 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 bmse001240 _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 . . . . . . bmse001240 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 . . bmse001240 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 . . . bmse001240 3 2 . . . bmse001240 3 3 . . . bmse001240 3 4 . . . bmse001240 3 5 . . . bmse001240 3 6 . . . bmse001240 3 7 . . . bmse001240 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 . 3.37 . 'relative height' bmse001240 3 2 . 9.92 . 'relative height' bmse001240 3 3 . 13.65 . 'relative height' bmse001240 3 4 . 15.00 . 'relative height' bmse001240 3 5 . 14.14 . 'relative height' bmse001240 3 6 . 11.92 . 'relative height' bmse001240 3 7 . 11.81 . 'relative height' bmse001240 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 . 1 129.4379 . . . . . . . . . . . bmse001240 3 2 . 1 121.4452 . . . . . . . . . . . bmse001240 3 3 . 1 120.6994 . . . . . . . . . . . bmse001240 3 4 . 1 112.6468 . . . . . . . . . . . bmse001240 3 5 . 1 111.7463 . . . . . . . . . . . bmse001240 3 6 . 1 106.4112 . . . . . . . . . . . bmse001240 3 7 . 1 105.2224 . . . . . . . . . . . bmse001240 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 bmse001240 _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 . . . . . . bmse001240 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 . . bmse001240 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 . . . bmse001240 4 2 . . . bmse001240 4 3 . . . bmse001240 4 4 . . . bmse001240 4 5 . . . bmse001240 4 6 . . . bmse001240 4 7 . . . bmse001240 4 8 . . . bmse001240 4 9 . . . bmse001240 4 10 . . . bmse001240 4 11 . . . bmse001240 4 12 . . . bmse001240 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 . 2.71 . 'relative height' bmse001240 4 2 . 9.02 . 'relative height' bmse001240 4 3 . 13.51 . 'relative height' bmse001240 4 4 . 14.21 . 'relative height' bmse001240 4 5 . 15.00 . 'relative height' bmse001240 4 6 . 11.19 . 'relative height' bmse001240 4 7 . 11.38 . 'relative height' bmse001240 4 8 . 7.31 . 'relative height' bmse001240 4 9 . 6.57 . 'relative height' bmse001240 4 10 . 8.57 . 'relative height' bmse001240 4 11 . 6.48 . 'relative height' bmse001240 4 12 . -4.37 . 'relative height' bmse001240 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 . 1 129.4398 . . . . . . . . . . . bmse001240 4 2 . 1 121.4488 . . . . . . . . . . . bmse001240 4 3 . 1 120.7032 . . . . . . . . . . . bmse001240 4 4 . 1 112.6507 . . . . . . . . . . . bmse001240 4 5 . 1 111.7500 . . . . . . . . . . . bmse001240 4 6 . 1 106.4153 . . . . . . . . . . . bmse001240 4 7 . 1 105.2257 . . . . . . . . . . . bmse001240 4 8 . 1 56.4105 . . . . . . . . . . . bmse001240 4 9 . 1 56.2483 . . . . . . . . . . . bmse001240 4 10 . 1 55.2901 . . . . . . . . . . . bmse001240 4 11 . 1 55.1599 . . . . . . . . . . . bmse001240 4 12 . 1 34.9633 . . . . . . . . . . . bmse001240 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 bmse001240 _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 . . . . . . bmse001240 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001240 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 . . bmse001240 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 . . . bmse001240 5 2 . . . bmse001240 5 3 . . . bmse001240 5 4 . . . bmse001240 5 5 . . . bmse001240 5 6 . . . bmse001240 5 7 . . . bmse001240 5 8 . . . bmse001240 5 9 . . . bmse001240 5 10 . . . bmse001240 5 11 . . . bmse001240 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 . 80584.13 . 'relative height' bmse001240 5 2 . 95111.36 . 'relative height' bmse001240 5 3 . 62570.84 . 'relative height' bmse001240 5 4 . 165047.74 . 'relative height' bmse001240 5 5 . 69417.43 . 'relative height' bmse001240 5 6 . 133630.70 . 'relative height' bmse001240 5 7 . 130284.59 . 'relative height' bmse001240 5 8 . 611661.80 . 'relative height' bmse001240 5 9 . 248870.49 . 'relative height' bmse001240 5 10 . 229053.32 . 'relative height' bmse001240 5 11 . 183539.59 . 'relative height' bmse001240 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 . 1 129.4442 . . . . . . . . . . . bmse001240 5 1 . 2 8.3743 . . . . . . . . . . . bmse001240 5 2 . 1 121.3584 . . . . . . . . . . . bmse001240 5 2 . 2 8.1298 . . . . . . . . . . . bmse001240 5 3 . 1 120.5643 . . . . . . . . . . . bmse001240 5 3 . 2 6.9569 . . . . . . . . . . . bmse001240 5 4 . 1 112.5507 . . . . . . . . . . . bmse001240 5 4 . 2 7.3313 . . . . . . . . . . . bmse001240 5 5 . 1 111.6844 . . . . . . . . . . . bmse001240 5 5 . 2 6.8652 . . . . . . . . . . . bmse001240 5 6 . 1 106.4864 . . . . . . . . . . . bmse001240 5 6 . 2 7.7325 . . . . . . . . . . . bmse001240 5 7 . 1 105.3313 . . . . . . . . . . . bmse001240 5 7 . 2 7.8891 . . . . . . . . . . . bmse001240 5 8 . 1 56.2393 . . . . . . . . . . . bmse001240 5 8 . 2 4.0129 . . . . . . . . . . . bmse001240 5 9 . 1 55.2285 . . . . . . . . . . . bmse001240 5 9 . 2 3.7193 . . . . . . . . . . . bmse001240 5 10 . 1 55.1564 . . . . . . . . . . . bmse001240 5 10 . 2 3.6729 . . . . . . . . . . . bmse001240 5 11 . 1 35.0142 . . . . . . . . . . . bmse001240 5 11 . 2 4.8835 . . . . . . . . . . . bmse001240 5 stop_ save_