######################### # 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 bmse001256 _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 . . . . . . bmse001256 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 . . bmse001256 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 . . . bmse001256 1 2 . . . bmse001256 1 3 . . . bmse001256 1 4 . . . bmse001256 1 5 . . . bmse001256 1 6 . . . bmse001256 1 7 . . . bmse001256 1 8 . . . bmse001256 1 9 . . . bmse001256 1 10 . . . bmse001256 1 11 . . . bmse001256 1 12 . . . bmse001256 1 13 . . . bmse001256 1 14 . . . bmse001256 1 15 . . . bmse001256 1 16 . . . bmse001256 1 17 . . . bmse001256 1 18 . . . bmse001256 1 19 . . . bmse001256 1 20 . . . bmse001256 1 21 . . . bmse001256 1 22 . . . bmse001256 1 23 . . . bmse001256 1 24 . . . bmse001256 1 25 . . . bmse001256 1 26 . . . bmse001256 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 . 1.32 . 'relative height' bmse001256 1 2 . 1.49 . 'relative height' bmse001256 1 3 . 1.60 . 'relative height' bmse001256 1 4 . 1.63 . 'relative height' bmse001256 1 5 . 0.60 . 'relative height' bmse001256 1 6 . 1.06 . 'relative height' bmse001256 1 7 . 0.54 . 'relative height' bmse001256 1 8 . 1.18 . 'relative height' bmse001256 1 9 . 2.29 . 'relative height' bmse001256 1 10 . 2.65 . 'relative height' bmse001256 1 11 . 12.94 . 'relative height' bmse001256 1 12 . 0.57 . 'relative height' bmse001256 1 13 . 1.09 . 'relative height' bmse001256 1 14 . 1.26 . 'relative height' bmse001256 1 15 . 15.00 . 'relative height' bmse001256 1 16 . 0.56 . 'relative height' bmse001256 1 17 . 0.41 . 'relative height' bmse001256 1 18 . 0.43 . 'relative height' bmse001256 1 19 . 0.94 . 'relative height' bmse001256 1 20 . 0.89 . 'relative height' bmse001256 1 21 . 0.89 . 'relative height' bmse001256 1 22 . 0.94 . 'relative height' bmse001256 1 23 . 0.38 . 'relative height' bmse001256 1 24 . 0.32 . 'relative height' bmse001256 1 25 . 9.56 . 'relative height' bmse001256 1 26 . 9.88 . 'relative height' bmse001256 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 2.7285 . . . . . . . . . . . bmse001256 1 2 . 1 2.6977 . . . . . . . . . . . bmse001256 1 3 . 1 2.5084 . . . . . . . . . . . bmse001256 1 4 . 1 2.4796 . . . . . . . . . . . bmse001256 1 5 . 1 2.2781 . . . . . . . . . . . bmse001256 1 6 . 1 2.2513 . . . . . . . . . . . bmse001256 1 7 . 1 2.2234 . . . . . . . . . . . bmse001256 1 8 . 1 2.0473 . . . . . . . . . . . bmse001256 1 9 . 1 2.0246 . . . . . . . . . . . bmse001256 1 10 . 1 1.9954 . . . . . . . . . . . bmse001256 1 11 . 1 1.9761 . . . . . . . . . . . bmse001256 1 12 . 1 1.9552 . . . . . . . . . . . bmse001256 1 13 . 1 1.8816 . . . . . . . . . . . bmse001256 1 14 . 1 1.8553 . . . . . . . . . . . bmse001256 1 15 . 1 1.7768 . . . . . . . . . . . bmse001256 1 16 . 1 1.6782 . . . . . . . . . . . bmse001256 1 17 . 1 1.3682 . . . . . . . . . . . bmse001256 1 18 . 1 1.3591 . . . . . . . . . . . bmse001256 1 19 . 1 1.3431 . . . . . . . . . . . bmse001256 1 20 . 1 1.3365 . . . . . . . . . . . bmse001256 1 21 . 1 1.3220 . . . . . . . . . . . bmse001256 1 22 . 1 1.3137 . . . . . . . . . . . bmse001256 1 23 . 1 1.2979 . . . . . . . . . . . bmse001256 1 24 . 1 1.2885 . . . . . . . . . . . bmse001256 1 25 . 1 1.0092 . . . . . . . . . . . bmse001256 1 26 . 1 0.9974 . . . . . . . . . . . bmse001256 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 bmse001256 _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 . . . . . . bmse001256 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 . . bmse001256 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 . . . bmse001256 2 2 . . . bmse001256 2 3 . . . bmse001256 2 4 . . . bmse001256 2 5 . . . bmse001256 2 6 . . . bmse001256 2 7 . . . bmse001256 2 8 . . . bmse001256 2 9 . . . bmse001256 2 10 . . . bmse001256 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 . 1.00 . 'relative height' bmse001256 2 2 . 1.42 . 'relative height' bmse001256 2 3 . 1.18 . 'relative height' bmse001256 2 4 . 3.15 . 'relative height' bmse001256 2 5 . 3.67 . 'relative height' bmse001256 2 6 . 3.43 . 'relative height' bmse001256 2 7 . 3.41 . 'relative height' bmse001256 2 8 . 2.73 . 'relative height' bmse001256 2 9 . 2.54 . 'relative height' bmse001256 2 10 . 3.74 . 'relative height' bmse001256 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 . 1 204.4103 . . . . . . . . . . . bmse001256 2 2 . 1 141.8140 . . . . . . . . . . . bmse001256 2 3 . 1 131.8716 . . . . . . . . . . . bmse001256 2 4 . 1 50.8784 . . . . . . . . . . . bmse001256 2 5 . 1 32.8079 . . . . . . . . . . . bmse001256 2 6 . 1 31.6398 . . . . . . . . . . . bmse001256 2 7 . 1 28.6494 . . . . . . . . . . . bmse001256 2 8 . 1 23.0094 . . . . . . . . . . . bmse001256 2 9 . 1 22.1014 . . . . . . . . . . . bmse001256 2 10 . 1 21.7837 . . . . . . . . . . . bmse001256 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 . . . . 10 204.4103 1 . 1 1 1 BMET001256 C10 . . . bmse001256 2 2 1 . . . . 7 141.8140 1 . 1 1 1 BMET001256 C7 . . . bmse001256 2 3 1 . . . . 9 131.8716 1 . 1 1 1 BMET001256 C9 . . . bmse001256 2 4 1 . . . . 6 50.8784 1 . 1 1 1 BMET001256 C6 . . . bmse001256 2 5 1 . . . . 5 32.8079 1 . 1 1 1 BMET001256 C5 . . . bmse001256 2 6 1 . . . . 8 31.6398 1 . 1 1 1 BMET001256 C8 . . . bmse001256 2 7 1 . . . . 4 28.6494 1 . 1 1 1 BMET001256 C4 . . . bmse001256 2 8 1 . . . . 1 23.0094 1 . 1 1 1 BMET001256 C1 . . . bmse001256 2 9 1 . . . . 2 22.1014 1 . 1 1 1 BMET001256 C2 . . . bmse001256 2 10 1 . . . . 3 21.7837 1 . 1 1 1 BMET001256 C3 . . . bmse001256 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 bmse001256 _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 . . . . . . bmse001256 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 . . bmse001256 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 . . . bmse001256 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 15.00 . 'relative height' bmse001256 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 31.6460 . . . . . . . . . . . bmse001256 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 bmse001256 _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 . . . . . . bmse001256 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 . . bmse001256 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 . . . bmse001256 4 2 . . . bmse001256 4 3 . . . bmse001256 4 4 . . . bmse001256 4 5 . . . bmse001256 4 6 . . . bmse001256 4 7 . . . bmse001256 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 . -10.19 . 'relative height' bmse001256 4 2 . -15.00 . 'relative height' bmse001256 4 3 . 7.20 . 'relative height' bmse001256 4 4 . -9.23 . 'relative height' bmse001256 4 5 . 12.45 . 'relative height' bmse001256 4 6 . 8.72 . 'relative height' bmse001256 4 7 . 8.78 . 'relative height' bmse001256 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 50.8867 . . . . . . . . . . . bmse001256 4 2 . 1 32.8137 . . . . . . . . . . . bmse001256 4 3 . 1 31.6437 . . . . . . . . . . . bmse001256 4 4 . 1 28.6528 . . . . . . . . . . . bmse001256 4 5 . 1 23.0146 . . . . . . . . . . . bmse001256 4 6 . 1 22.1044 . . . . . . . . . . . bmse001256 4 7 . 1 21.7884 . . . . . . . . . . . bmse001256 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 bmse001256 _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 . . . . . . bmse001256 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001256 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 . . bmse001256 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 . . . bmse001256 5 2 . . . bmse001256 5 3 . . . bmse001256 5 4 . . . bmse001256 5 5 . . . bmse001256 5 6 . . . bmse001256 5 7 . . . bmse001256 5 8 . . . bmse001256 5 9 . . . bmse001256 5 10 . . . bmse001256 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 . 85265.58 . 'relative height' bmse001256 5 2 . 76227.84 . 'relative height' bmse001256 5 3 . 88204.95 . 'relative height' bmse001256 5 4 . 53859.73 . 'relative height' bmse001256 5 5 . 56999.10 . 'relative height' bmse001256 5 6 . 59922.29 . 'relative height' bmse001256 5 7 . 76583.05 . 'relative height' bmse001256 5 8 . 227669.78 . 'relative height' bmse001256 5 9 . 185023.48 . 'relative height' bmse001256 5 10 . 420808.01 . 'relative height' bmse001256 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 50.9066 . . . . . . . . . . . bmse001256 5 1 . 2 2.4898 . . . . . . . . . . . bmse001256 5 2 . 1 50.9066 . . . . . . . . . . . bmse001256 5 2 . 2 2.0033 . . . . . . . . . . . bmse001256 5 3 . 1 32.7883 . . . . . . . . . . . bmse001256 5 3 . 2 1.8701 . . . . . . . . . . . bmse001256 5 4 . 1 32.7883 . . . . . . . . . . . bmse001256 5 4 . 2 1.3390 . . . . . . . . . . . bmse001256 5 5 . 1 31.7149 . . . . . . . . . . . bmse001256 5 5 . 2 1.9772 . . . . . . . . . . . bmse001256 5 6 . 1 28.5922 . . . . . . . . . . . bmse001256 5 6 . 2 2.2539 . . . . . . . . . . . bmse001256 5 7 . 1 28.5922 . . . . . . . . . . . bmse001256 5 7 . 2 2.7136 . . . . . . . . . . . bmse001256 5 8 . 1 23.1275 . . . . . . . . . . . bmse001256 5 8 . 2 1.9683 . . . . . . . . . . . bmse001256 5 9 . 1 22.1516 . . . . . . . . . . . bmse001256 5 9 . 2 1.7853 . . . . . . . . . . . bmse001256 5 10 . 1 21.8101 . . . . . . . . . . . bmse001256 5 10 . 2 0.9998 . . . . . . . . . . . bmse001256 5 stop_ save_