######################### # 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 bmse001209 _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 . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 1 2 . . . bmse001209 1 3 . . . bmse001209 1 4 . . . bmse001209 1 5 . . . bmse001209 1 6 . . . bmse001209 1 7 . . . bmse001209 1 8 . . . bmse001209 1 9 . . . bmse001209 1 10 . . . bmse001209 1 11 . . . bmse001209 1 12 . . . bmse001209 1 13 . . . bmse001209 1 14 . . . bmse001209 1 15 . . . bmse001209 1 16 . . . bmse001209 1 17 . . . bmse001209 1 18 . . . bmse001209 1 19 . . . bmse001209 1 20 . . . bmse001209 1 21 . . . bmse001209 1 22 . . . bmse001209 1 23 . . . bmse001209 1 24 . . . bmse001209 1 25 . . . bmse001209 1 26 . . . bmse001209 1 27 . . . bmse001209 1 28 . . . bmse001209 1 29 . . . bmse001209 1 30 . . . bmse001209 1 31 . . . bmse001209 1 32 . . . bmse001209 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 . 0.72 . 'relative height' bmse001209 1 2 . 7.24 . 'relative height' bmse001209 1 3 . 6.98 . 'relative height' bmse001209 1 4 . 0.74 . 'relative height' bmse001209 1 5 . 6.91 . 'relative height' bmse001209 1 6 . 7.01 . 'relative height' bmse001209 1 7 . 6.86 . 'relative height' bmse001209 1 8 . 0.46 . 'relative height' bmse001209 1 9 . 9.45 . 'relative height' bmse001209 1 10 . 4.17 . 'relative height' bmse001209 1 11 . 3.89 . 'relative height' bmse001209 1 12 . 3.07 . 'relative height' bmse001209 1 13 . 2.91 . 'relative height' bmse001209 1 14 . 3.97 . 'relative height' bmse001209 1 15 . 3.88 . 'relative height' bmse001209 1 16 . 0.25 . 'relative height' bmse001209 1 17 . 0.36 . 'relative height' bmse001209 1 18 . 0.26 . 'relative height' bmse001209 1 19 . 0.28 . 'relative height' bmse001209 1 20 . 0.36 . 'relative height' bmse001209 1 21 . 0.20 . 'relative height' bmse001209 1 22 . 1.03 . 'relative height' bmse001209 1 23 . 1.27 . 'relative height' bmse001209 1 24 . 0.98 . 'relative height' bmse001209 1 25 . 0.89 . 'relative height' bmse001209 1 26 . 1.46 . 'relative height' bmse001209 1 27 . 0.94 . 'relative height' bmse001209 1 28 . 1.17 . 'relative height' bmse001209 1 29 . 14.55 . 'relative height' bmse001209 1 30 . 14.52 . 'relative height' bmse001209 1 31 . 15.00 . 'relative height' bmse001209 1 32 . 14.30 . 'relative height' bmse001209 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 9.1930 . . . . . . . . . . . bmse001209 1 2 . 1 9.0322 . . . . . . . . . . . bmse001209 1 3 . 1 8.9934 . . . . . . . . . . . bmse001209 1 4 . 1 8.5247 . . . . . . . . . . . bmse001209 1 5 . 1 6.8089 . . . . . . . . . . . bmse001209 1 6 . 1 6.8048 . . . . . . . . . . . bmse001209 1 7 . 1 6.7446 . . . . . . . . . . . bmse001209 1 8 . 1 6.7358 . . . . . . . . . . . bmse001209 1 9 . 1 6.7285 . . . . . . . . . . . bmse001209 1 10 . 1 6.6411 . . . . . . . . . . . bmse001209 1 11 . 1 6.6370 . . . . . . . . . . . bmse001209 1 12 . 1 6.6248 . . . . . . . . . . . bmse001209 1 13 . 1 6.6207 . . . . . . . . . . . bmse001209 1 14 . 1 5.9592 . . . . . . . . . . . bmse001209 1 15 . 1 5.9521 . . . . . . . . . . . bmse001209 1 16 . 1 4.8310 . . . . . . . . . . . bmse001209 1 17 . 1 4.8249 . . . . . . . . . . . bmse001209 1 18 . 1 4.8186 . . . . . . . . . . . bmse001209 1 19 . 1 4.8111 . . . . . . . . . . . bmse001209 1 20 . 1 4.8047 . . . . . . . . . . . bmse001209 1 21 . 1 4.7986 . . . . . . . . . . . bmse001209 1 22 . 1 3.3152 . . . . . . . . . . . bmse001209 1 23 . 1 3.3037 . . . . . . . . . . . bmse001209 1 24 . 1 3.2922 . . . . . . . . . . . bmse001209 1 25 . 1 2.9518 . . . . . . . . . . . bmse001209 1 26 . 1 2.9299 . . . . . . . . . . . bmse001209 1 27 . 1 2.8856 . . . . . . . . . . . bmse001209 1 28 . 1 2.8661 . . . . . . . . . . . bmse001209 1 29 . 1 1.2642 . . . . . . . . . . . bmse001209 1 30 . 1 1.2512 . . . . . . . . . . . bmse001209 1 31 . 1 1.2396 . . . . . . . . . . . bmse001209 1 32 . 1 1.2266 . . . . . . . . . . . bmse001209 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 bmse001209 _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 . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 2 2 . . . bmse001209 2 3 . . . bmse001209 2 4 . . . bmse001209 2 5 . . . bmse001209 2 6 . . . bmse001209 2 7 . . . bmse001209 2 8 . . . bmse001209 2 9 . . . bmse001209 2 10 . . . bmse001209 2 11 . . . bmse001209 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 . 3.06 . 'relative height' bmse001209 2 2 . 1.59 . 'relative height' bmse001209 2 3 . 1.68 . 'relative height' bmse001209 2 4 . 1.84 . 'relative height' bmse001209 2 5 . 2.19 . 'relative height' bmse001209 2 6 . 1.99 . 'relative height' bmse001209 2 7 . 2.49 . 'relative height' bmse001209 2 8 . 1.66 . 'relative height' bmse001209 2 9 . 2.55 . 'relative height' bmse001209 2 10 . 3.60 . 'relative height' bmse001209 2 11 . 4.59 . 'relative height' bmse001209 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 . 1 145.0492 . . . . . . . . . . . bmse001209 2 2 . 1 144.7892 . . . . . . . . . . . bmse001209 2 3 . 1 132.6418 . . . . . . . . . . . bmse001209 2 4 . 1 116.5906 . . . . . . . . . . . bmse001209 2 5 . 1 115.3039 . . . . . . . . . . . bmse001209 2 6 . 1 113.3900 . . . . . . . . . . . bmse001209 2 7 . 1 68.1702 . . . . . . . . . . . bmse001209 2 8 . 1 50.9520 . . . . . . . . . . . bmse001209 2 9 . 1 49.5201 . . . . . . . . . . . bmse001209 2 10 . 1 18.5991 . . . . . . . . . . . bmse001209 2 11 . 1 17.9684 . . . . . . . . . . . bmse001209 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 . . . . 13 145.0492 1 . 1 1 1 BMET001209 C13 . . . bmse001209 2 2 1 . . . . 15 144.7892 1 . 1 1 1 BMET001209 C15 . . . bmse001209 2 3 1 . . . . 8 132.6418 1 . 1 1 1 BMET001209 C8 . . . bmse001209 2 4 1 . . . . 12 116.5906 1 . 1 1 1 BMET001209 C12 . . . bmse001209 2 5 1 . . . . 14 115.3039 1 . 1 1 1 BMET001209 C14 . . . bmse001209 2 6 1 . . . . 11 113.3900 1 . 1 1 1 BMET001209 C11 . . . bmse001209 2 7 1 . . . . 5 68.1702 1 . 1 1 1 BMET001209 C5 . . . bmse001209 2 8 1 . . . . 6 50.9520 1 . 1 1 1 BMET001209 C6 . . . bmse001209 2 9 1 . . . . 7 49.5201 1 . 1 1 1 BMET001209 C7 . . . bmse001209 2 10 1 . . . . 9 18.5991 1 . 1 1 1 BMET001209 C9 . . . bmse001209 2 11 1 . . . . 10 17.9684 1 . 1 1 1 BMET001209 C10 . . . bmse001209 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 bmse001209 _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 . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 3 2 . . . bmse001209 3 3 . . . bmse001209 3 4 . . . bmse001209 3 5 . . . bmse001209 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 . 11.89 . 'relative height' bmse001209 3 2 . 13.66 . 'relative height' bmse001209 3 3 . 14.28 . 'relative height' bmse001209 3 4 . 14.62 . 'relative height' bmse001209 3 5 . 15.00 . 'relative height' bmse001209 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 . 1 116.5876 . . . . . . . . . . . bmse001209 3 2 . 1 115.3003 . . . . . . . . . . . bmse001209 3 3 . 1 113.3858 . . . . . . . . . . . bmse001209 3 4 . 1 68.1691 . . . . . . . . . . . bmse001209 3 5 . 1 49.5181 . . . . . . . . . . . bmse001209 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 bmse001209 _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 . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 4 2 . . . bmse001209 4 3 . . . bmse001209 4 4 . . . bmse001209 4 5 . . . bmse001209 4 6 . . . bmse001209 4 7 . . . bmse001209 4 8 . . . bmse001209 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 . 8.19 . 'relative height' bmse001209 4 2 . 9.17 . 'relative height' bmse001209 4 3 . 9.73 . 'relative height' bmse001209 4 4 . 9.97 . 'relative height' bmse001209 4 5 . -7.98 . 'relative height' bmse001209 4 6 . 10.33 . 'relative height' bmse001209 4 7 . 11.16 . 'relative height' bmse001209 4 8 . 15.00 . 'relative height' bmse001209 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 . 1 116.5884 . . . . . . . . . . . bmse001209 4 2 . 1 115.3011 . . . . . . . . . . . bmse001209 4 3 . 1 113.3866 . . . . . . . . . . . bmse001209 4 4 . 1 68.1700 . . . . . . . . . . . bmse001209 4 5 . 1 50.9495 . . . . . . . . . . . bmse001209 4 6 . 1 49.5191 . . . . . . . . . . . bmse001209 4 7 . 1 18.5979 . . . . . . . . . . . bmse001209 4 8 . 1 17.9675 . . . . . . . . . . . bmse001209 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Entry_ID bmse001209 _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 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small' _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' . . 155.04 ppm . . . . . . bmse001209 5 2 . . H 1 'Full H' . . 17.01 ppm . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 5 2 . . . bmse001209 5 3 . . . bmse001209 5 4 . . . bmse001209 5 5 . . . bmse001209 5 6 . . . bmse001209 5 7 . . . bmse001209 5 8 . . . bmse001209 5 9 . . . bmse001209 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 . 1584941.36 . 'relative height' bmse001209 5 2 . 1738664.14 . 'relative height' bmse001209 5 3 . 751754.75 . 'relative height' bmse001209 5 4 . 448370.24 . 'relative height' bmse001209 5 5 . 502438.02 . 'relative height' bmse001209 5 6 . 592980.49 . 'relative height' bmse001209 5 7 . 607354.22 . 'relative height' bmse001209 5 8 . 514457.69 . 'relative height' bmse001209 5 9 . 424396.02 . 'relative height' bmse001209 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 18.5908 . . . . . . . . . . . bmse001209 5 1 . 2 1.2488 . . . . . . . . . . . bmse001209 5 2 . 1 18.0543 . . . . . . . . . . . bmse001209 5 2 . 2 1.2209 . . . . . . . . . . . bmse001209 5 3 . 1 113.3996 . . . . . . . . . . . bmse001209 5 3 . 2 6.7976 . . . . . . . . . . . bmse001209 5 4 . 1 115.4482 . . . . . . . . . . . bmse001209 5 4 . 2 6.7287 . . . . . . . . . . . bmse001209 5 5 . 1 116.6024 . . . . . . . . . . . bmse001209 5 5 . 2 6.6254 . . . . . . . . . . . bmse001209 5 6 . 1 68.1551 . . . . . . . . . . . bmse001209 5 6 . 2 4.7963 . . . . . . . . . . . bmse001209 5 7 . 1 49.5726 . . . . . . . . . . . bmse001209 5 7 . 2 3.2902 . . . . . . . . . . . bmse001209 5 8 . 1 51.0154 . . . . . . . . . . . bmse001209 5 8 . 2 2.9239 . . . . . . . . . . . bmse001209 5 9 . 1 51.0154 . . . . . . . . . . . bmse001209 5 9 . 2 2.8561 . . . . . . . . . . . bmse001209 5 stop_ save_