######################### # 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 bmse001223 _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 . . . . . . bmse001223 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 . . bmse001223 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 . . . bmse001223 1 2 . . . bmse001223 1 3 . . . bmse001223 1 4 . . . bmse001223 1 5 . . . bmse001223 1 6 . . . bmse001223 1 7 . . . bmse001223 1 8 . . . bmse001223 1 9 . . . bmse001223 1 10 . . . bmse001223 1 11 . . . bmse001223 1 12 . . . bmse001223 1 13 . . . bmse001223 1 14 . . . bmse001223 1 15 . . . bmse001223 1 16 . . . bmse001223 1 17 . . . bmse001223 1 18 . . . bmse001223 1 19 . . . bmse001223 1 20 . . . bmse001223 1 21 . . . bmse001223 1 22 . . . bmse001223 1 23 . . . bmse001223 1 24 . . . bmse001223 1 25 . . . bmse001223 1 26 . . . bmse001223 1 27 . . . bmse001223 1 28 . . . bmse001223 1 29 . . . bmse001223 1 30 . . . bmse001223 1 31 . . . bmse001223 1 32 . . . bmse001223 1 33 . . . bmse001223 1 34 . . . bmse001223 1 35 . . . bmse001223 1 36 . . . bmse001223 1 37 . . . bmse001223 1 38 . . . bmse001223 1 39 . . . bmse001223 1 40 . . . bmse001223 1 41 . . . bmse001223 1 42 . . . bmse001223 1 43 . . . bmse001223 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 . 1.46 . 'relative height' bmse001223 1 2 . 1.63 . 'relative height' bmse001223 1 3 . 2.58 . 'relative height' bmse001223 1 4 . 2.67 . 'relative height' bmse001223 1 5 . 0.66 . 'relative height' bmse001223 1 6 . 0.63 . 'relative height' bmse001223 1 7 . 1.24 . 'relative height' bmse001223 1 8 . 0.81 . 'relative height' bmse001223 1 9 . 0.48 . 'relative height' bmse001223 1 10 . 0.43 . 'relative height' bmse001223 1 11 . 0.96 . 'relative height' bmse001223 1 12 . 0.83 . 'relative height' bmse001223 1 13 . 1.02 . 'relative height' bmse001223 1 14 . 0.82 . 'relative height' bmse001223 1 15 . 0.31 . 'relative height' bmse001223 1 16 . 0.32 . 'relative height' bmse001223 1 17 . 5.40 . 'relative height' bmse001223 1 18 . 0.32 . 'relative height' bmse001223 1 19 . 0.19 . 'relative height' bmse001223 1 20 . 1.00 . 'relative height' bmse001223 1 21 . 0.20 . 'relative height' bmse001223 1 22 . 1.59 . 'relative height' bmse001223 1 23 . 0.39 . 'relative height' bmse001223 1 24 . 1.10 . 'relative height' bmse001223 1 25 . 1.02 . 'relative height' bmse001223 1 26 . 0.38 . 'relative height' bmse001223 1 27 . 2.23 . 'relative height' bmse001223 1 28 . 2.05 . 'relative height' bmse001223 1 29 . 1.01 . 'relative height' bmse001223 1 30 . 0.60 . 'relative height' bmse001223 1 31 . 0.69 . 'relative height' bmse001223 1 32 . 0.32 . 'relative height' bmse001223 1 33 . 0.30 . 'relative height' bmse001223 1 34 . 0.57 . 'relative height' bmse001223 1 35 . 1.66 . 'relative height' bmse001223 1 36 . 1.36 . 'relative height' bmse001223 1 37 . 0.20 . 'relative height' bmse001223 1 38 . 1.36 . 'relative height' bmse001223 1 39 . 0.45 . 'relative height' bmse001223 1 40 . 1.15 . 'relative height' bmse001223 1 41 . 0.81 . 'relative height' bmse001223 1 42 . 0.63 . 'relative height' bmse001223 1 43 . 15.00 . 'relative height' bmse001223 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 6.9993 . . . . . . . . . . . bmse001223 1 2 . 1 6.9959 . . . . . . . . . . . bmse001223 1 3 . 1 6.9835 . . . . . . . . . . . bmse001223 1 4 . 1 6.9802 . . . . . . . . . . . bmse001223 1 5 . 1 6.9687 . . . . . . . . . . . bmse001223 1 6 . 1 6.9655 . . . . . . . . . . . bmse001223 1 7 . 1 6.9541 . . . . . . . . . . . bmse001223 1 8 . 1 6.9512 . . . . . . . . . . . bmse001223 1 9 . 1 6.9380 . . . . . . . . . . . bmse001223 1 10 . 1 6.9350 . . . . . . . . . . . bmse001223 1 11 . 1 6.9213 . . . . . . . . . . . bmse001223 1 12 . 1 6.9177 . . . . . . . . . . . bmse001223 1 13 . 1 6.9064 . . . . . . . . . . . bmse001223 1 14 . 1 6.9024 . . . . . . . . . . . bmse001223 1 15 . 1 6.8915 . . . . . . . . . . . bmse001223 1 16 . 1 6.8876 . . . . . . . . . . . bmse001223 1 17 . 1 4.9139 . . . . . . . . . . . bmse001223 1 18 . 1 4.2414 . . . . . . . . . . . bmse001223 1 19 . 1 4.2348 . . . . . . . . . . . bmse001223 1 20 . 1 4.2278 . . . . . . . . . . . bmse001223 1 21 . 1 4.2240 . . . . . . . . . . . bmse001223 1 22 . 1 4.2154 . . . . . . . . . . . bmse001223 1 23 . 1 4.2086 . . . . . . . . . . . bmse001223 1 24 . 1 4.2020 . . . . . . . . . . . bmse001223 1 25 . 1 4.1828 . . . . . . . . . . . bmse001223 1 26 . 1 4.1793 . . . . . . . . . . . bmse001223 1 27 . 1 4.1717 . . . . . . . . . . . bmse001223 1 28 . 1 4.1572 . . . . . . . . . . . bmse001223 1 29 . 1 4.1529 . . . . . . . . . . . bmse001223 1 30 . 1 4.1464 . . . . . . . . . . . bmse001223 1 31 . 1 4.0741 . . . . . . . . . . . bmse001223 1 32 . 1 4.0703 . . . . . . . . . . . bmse001223 1 33 . 1 4.0685 . . . . . . . . . . . bmse001223 1 34 . 1 4.0653 . . . . . . . . . . . bmse001223 1 35 . 1 4.0542 . . . . . . . . . . . bmse001223 1 36 . 1 4.0460 . . . . . . . . . . . bmse001223 1 37 . 1 4.0279 . . . . . . . . . . . bmse001223 1 38 . 1 4.0217 . . . . . . . . . . . bmse001223 1 39 . 1 4.0137 . . . . . . . . . . . bmse001223 1 40 . 1 4.0104 . . . . . . . . . . . bmse001223 1 41 . 1 4.0017 . . . . . . . . . . . bmse001223 1 42 . 1 3.9912 . . . . . . . . . . . bmse001223 1 43 . 1 3.8578 . . . . . . . . . . . bmse001223 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 bmse001223 _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 . . . . . . bmse001223 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 . . bmse001223 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 . . . bmse001223 2 2 . . . bmse001223 2 3 . . . bmse001223 2 4 . . . bmse001223 2 5 . . . bmse001223 2 6 . . . bmse001223 2 7 . . . bmse001223 2 8 . . . bmse001223 2 9 . . . bmse001223 2 10 . . . bmse001223 2 11 . . . bmse001223 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 . 0.32 . 'relative height' bmse001223 2 2 . 0.48 . 'relative height' bmse001223 2 3 . 0.53 . 'relative height' bmse001223 2 4 . 1.34 . 'relative height' bmse001223 2 5 . 1.41 . 'relative height' bmse001223 2 6 . 1.50 . 'relative height' bmse001223 2 7 . 1.16 . 'relative height' bmse001223 2 8 . 1.30 . 'relative height' bmse001223 2 9 . 1.44 . 'relative height' bmse001223 2 10 . 1.31 . 'relative height' bmse001223 2 11 . 1.24 . 'relative height' bmse001223 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 . 1 159.7917 . . . . . . . . . . . bmse001223 2 2 . 1 151.0893 . . . . . . . . . . . bmse001223 2 3 . 1 149.7202 . . . . . . . . . . . bmse001223 2 4 . 1 122.9674 . . . . . . . . . . . bmse001223 2 5 . 1 122.2448 . . . . . . . . . . . bmse001223 2 6 . 1 115.5299 . . . . . . . . . . . bmse001223 2 7 . 1 113.5393 . . . . . . . . . . . bmse001223 2 8 . 1 71.7016 . . . . . . . . . . . bmse001223 2 9 . 1 69.5479 . . . . . . . . . . . bmse001223 2 10 . 1 66.7320 . . . . . . . . . . . bmse001223 2 11 . 1 56.4991 . . . . . . . . . . . bmse001223 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 . . . . 11 159.7917 1 . 1 1 1 BMET001223 C11 . . . bmse001223 2 2 1 . . . . 9 151.0893 1 . 1 1 1 BMET001223 C9 . . . bmse001223 2 3 1 . . . . 10 149.7202 1 . 1 1 1 BMET001223 C10 . . . bmse001223 2 8 1 . . . . 6 71.7016 1 . 1 1 1 BMET001223 C6 . . . bmse001223 2 9 1 . . . . 8 69.5479 1 . 1 1 1 BMET001223 C8 . . . bmse001223 2 10 1 . . . . 7 66.7320 1 . 1 1 1 BMET001223 C7 . . . bmse001223 2 11 1 . . . . 1 56.4991 1 . 1 1 1 BMET001223 C1 . . . bmse001223 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 bmse001223 _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 . . . . . . bmse001223 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 . . bmse001223 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 . . . bmse001223 3 2 . . . bmse001223 3 3 . . . bmse001223 3 4 . . . bmse001223 3 5 . . . bmse001223 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 . 8.56 . 'relative height' bmse001223 3 2 . 5.50 . 'relative height' bmse001223 3 3 . 15.00 . 'relative height' bmse001223 3 4 . 8.51 . 'relative height' bmse001223 3 5 . 5.94 . 'relative height' bmse001223 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 . 1 122.9580 . . . . . . . . . . . bmse001223 3 2 . 1 122.2281 . . . . . . . . . . . bmse001223 3 3 . 1 115.5144 . . . . . . . . . . . bmse001223 3 4 . 1 113.5276 . . . . . . . . . . . bmse001223 3 5 . 1 69.5331 . . . . . . . . . . . bmse001223 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 bmse001223 _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 . . . . . . bmse001223 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 . . bmse001223 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 . . . bmse001223 4 2 . . . bmse001223 4 3 . . . bmse001223 4 4 . . . bmse001223 4 5 . . . bmse001223 4 6 . . . bmse001223 4 7 . . . bmse001223 4 8 . . . bmse001223 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 . 6.86 . 'relative height' bmse001223 4 2 . 4.17 . 'relative height' bmse001223 4 3 . 11.72 . 'relative height' bmse001223 4 4 . 6.68 . 'relative height' bmse001223 4 5 . -13.25 . 'relative height' bmse001223 4 6 . 5.28 . 'relative height' bmse001223 4 7 . -7.97 . 'relative height' bmse001223 4 8 . 15.00 . 'relative height' bmse001223 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 . 1 122.9655 . . . . . . . . . . . bmse001223 4 2 . 1 122.2356 . . . . . . . . . . . bmse001223 4 3 . 1 115.5217 . . . . . . . . . . . bmse001223 4 4 . 1 113.5350 . . . . . . . . . . . bmse001223 4 5 . 1 71.6927 . . . . . . . . . . . bmse001223 4 6 . 1 69.5400 . . . . . . . . . . . bmse001223 4 7 . 1 66.7275 . . . . . . . . . . . bmse001223 4 8 . 1 56.4958 . . . . . . . . . . . bmse001223 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 bmse001223 _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 . . . . . . bmse001223 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001223 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 . . bmse001223 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 . . . bmse001223 5 2 . . . bmse001223 5 3 . . . bmse001223 5 4 . . . bmse001223 5 5 . . . bmse001223 5 6 . . . bmse001223 5 7 . . . bmse001223 5 8 . . . bmse001223 5 9 . . . bmse001223 5 10 . . . bmse001223 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 . 65298.35 . 'relative height' bmse001223 5 2 . 48566.65 . 'relative height' bmse001223 5 3 . 77296.83 . 'relative height' bmse001223 5 4 . 88958.97 . 'relative height' bmse001223 5 5 . 131815.16 . 'relative height' bmse001223 5 6 . 118009.17 . 'relative height' bmse001223 5 7 . 129154.62 . 'relative height' bmse001223 5 8 . 157716.13 . 'relative height' bmse001223 5 9 . 159120.95 . 'relative height' bmse001223 5 10 . 433512.13 . 'relative height' bmse001223 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 . 1 122.7839 . . . . . . . . . . . bmse001223 5 1 . 2 6.9290 . . . . . . . . . . . bmse001223 5 2 . 1 122.1785 . . . . . . . . . . . bmse001223 5 2 . 2 6.8790 . . . . . . . . . . . bmse001223 5 3 . 1 115.4782 . . . . . . . . . . . bmse001223 5 3 . 2 6.9653 . . . . . . . . . . . bmse001223 5 4 . 1 113.5812 . . . . . . . . . . . bmse001223 5 4 . 2 6.9585 . . . . . . . . . . . bmse001223 5 5 . 1 71.5559 . . . . . . . . . . . bmse001223 5 5 . 2 4.0282 . . . . . . . . . . . bmse001223 5 6 . 1 71.5739 . . . . . . . . . . . bmse001223 5 6 . 2 3.9833 . . . . . . . . . . . bmse001223 5 7 . 1 69.5161 . . . . . . . . . . . bmse001223 5 7 . 2 4.1300 . . . . . . . . . . . bmse001223 5 8 . 1 66.6098 . . . . . . . . . . . bmse001223 5 8 . 2 4.1330 . . . . . . . . . . . bmse001223 5 9 . 1 66.6278 . . . . . . . . . . . bmse001223 5 9 . 2 4.1799 . . . . . . . . . . . bmse001223 5 10 . 1 56.4291 . . . . . . . . . . . bmse001223 5 10 . 2 3.8281 . . . . . . . . . . . bmse001223 5 stop_ save_