######################### # 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 bmse001285 _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 . . . . . . bmse001285 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 . . bmse001285 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 . . . bmse001285 1 2 . . . bmse001285 1 3 . . . bmse001285 1 4 . . . bmse001285 1 5 . . . bmse001285 1 6 . . . bmse001285 1 7 . . . bmse001285 1 8 . . . bmse001285 1 9 . . . bmse001285 1 10 . . . bmse001285 1 11 . . . bmse001285 1 12 . . . bmse001285 1 13 . . . bmse001285 1 14 . . . bmse001285 1 15 . . . bmse001285 1 16 . . . bmse001285 1 17 . . . bmse001285 1 18 . . . bmse001285 1 19 . . . bmse001285 1 20 . . . bmse001285 1 21 . . . bmse001285 1 22 . . . bmse001285 1 23 . . . bmse001285 1 24 . . . bmse001285 1 25 . . . bmse001285 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 . 0.62 . 'relative height' bmse001285 1 2 . 1.37 . 'relative height' bmse001285 1 3 . 1.55 . 'relative height' bmse001285 1 4 . 1.51 . 'relative height' bmse001285 1 5 . 1.29 . 'relative height' bmse001285 1 6 . 0.46 . 'relative height' bmse001285 1 7 . 2.36 . 'relative height' bmse001285 1 8 . 2.20 . 'relative height' bmse001285 1 9 . 2.14 . 'relative height' bmse001285 1 10 . 1.99 . 'relative height' bmse001285 1 11 . 6.37 . 'relative height' bmse001285 1 12 . 0.49 . 'relative height' bmse001285 1 13 . 1.20 . 'relative height' bmse001285 1 14 . 1.57 . 'relative height' bmse001285 1 15 . 1.62 . 'relative height' bmse001285 1 16 . 1.25 . 'relative height' bmse001285 1 17 . 0.41 . 'relative height' bmse001285 1 18 . 3.22 . 'relative height' bmse001285 1 19 . 2.77 . 'relative height' bmse001285 1 20 . 9.59 . 'relative height' bmse001285 1 21 . 9.59 . 'relative height' bmse001285 1 22 . 9.28 . 'relative height' bmse001285 1 23 . 8.97 . 'relative height' bmse001285 1 24 . 15.00 . 'relative height' bmse001285 1 25 . 14.36 . 'relative height' bmse001285 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 7.0157 . . . . . . . . . . . bmse001285 1 2 . 1 7.0017 . . . . . . . . . . . bmse001285 1 3 . 1 6.9875 . . . . . . . . . . . bmse001285 1 4 . 1 6.9711 . . . . . . . . . . . bmse001285 1 5 . 1 6.9568 . . . . . . . . . . . bmse001285 1 6 . 1 6.9428 . . . . . . . . . . . bmse001285 1 7 . 1 6.0661 . . . . . . . . . . . bmse001285 1 8 . 1 6.0633 . . . . . . . . . . . bmse001285 1 9 . 1 6.0352 . . . . . . . . . . . bmse001285 1 10 . 1 6.0324 . . . . . . . . . . . bmse001285 1 11 . 1 5.8585 . . . . . . . . . . . bmse001285 1 12 . 1 4.3986 . . . . . . . . . . . bmse001285 1 13 . 1 4.3862 . . . . . . . . . . . bmse001285 1 14 . 1 4.3738 . . . . . . . . . . . bmse001285 1 15 . 1 4.3615 . . . . . . . . . . . bmse001285 1 16 . 1 4.3491 . . . . . . . . . . . bmse001285 1 17 . 1 4.3367 . . . . . . . . . . . bmse001285 1 18 . 1 4.0136 . . . . . . . . . . . bmse001285 1 19 . 1 3.9890 . . . . . . . . . . . bmse001285 1 20 . 1 1.9791 . . . . . . . . . . . bmse001285 1 21 . 1 1.9769 . . . . . . . . . . . bmse001285 1 22 . 1 1.9651 . . . . . . . . . . . bmse001285 1 23 . 1 1.9631 . . . . . . . . . . . bmse001285 1 24 . 1 1.6654 . . . . . . . . . . . bmse001285 1 25 . 1 1.6529 . . . . . . . . . . . bmse001285 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 bmse001285 _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 . . . . . . bmse001285 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 . . bmse001285 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 . . . bmse001285 2 2 . . . bmse001285 2 3 . . . bmse001285 2 4 . . . bmse001285 2 5 . . . bmse001285 2 6 . . . bmse001285 2 7 . . . bmse001285 2 8 . . . bmse001285 2 9 . . . bmse001285 2 10 . . . bmse001285 2 11 . . . bmse001285 2 12 . . . bmse001285 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 . 0.45 . 'relative height' bmse001285 2 2 . 0.47 . 'relative height' bmse001285 2 3 . 0.56 . 'relative height' bmse001285 2 4 . 0.33 . 'relative height' bmse001285 2 5 . 0.93 . 'relative height' bmse001285 2 6 . 1.03 . 'relative height' bmse001285 2 7 . 0.93 . 'relative height' bmse001285 2 8 . 0.31 . 'relative height' bmse001285 2 9 . 1.11 . 'relative height' bmse001285 2 10 . 1.10 . 'relative height' bmse001285 2 11 . 1.03 . 'relative height' bmse001285 2 12 . 0.98 . 'relative height' bmse001285 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 . 1 188.6603 . . . . . . . . . . . bmse001285 2 2 . 1 176.3889 . . . . . . . . . . . bmse001285 2 3 . 1 164.3469 . . . . . . . . . . . bmse001285 2 4 . 1 156.8279 . . . . . . . . . . . bmse001285 2 5 . 1 141.1513 . . . . . . . . . . . bmse001285 2 6 . 1 122.5894 . . . . . . . . . . . bmse001285 2 7 . 1 97.9953 . . . . . . . . . . . bmse001285 2 8 . 1 97.7529 . . . . . . . . . . . bmse001285 2 9 . 1 80.0161 . . . . . . . . . . . bmse001285 2 10 . 1 72.0116 . . . . . . . . . . . bmse001285 2 11 . 1 18.8486 . . . . . . . . . . . bmse001285 2 12 . 1 18.1184 . . . . . . . . . . . bmse001285 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 . . . . 11 188.6603 1 . 1 1 1 BMET001285 C11 . . . bmse001285 2 2 1 . . . . 12 176.3889 1 . 1 1 1 BMET001285 C12 . . . bmse001285 2 3 1 . . . . 7 164.3469 1 . 1 1 1 BMET001285 C7 . . . bmse001285 2 4 1 . . . . 8 156.8279 1 . 1 1 1 BMET001285 C8 . . . bmse001285 2 5 1 . . . . 3 141.1513 1 . 1 1 1 BMET001285 C3 . . . bmse001285 2 6 1 . . . . 4 122.5894 1 . 1 1 1 BMET001285 C4 . . . bmse001285 2 7 1 . . . . 9 97.9953 1 . 1 1 1 BMET001285 C9 . . . bmse001285 2 8 1 . . . . 5 97.7529 1 . 1 1 1 BMET001285 C5 . . . bmse001285 2 9 1 . . . . 6 80.0161 1 . 1 1 1 BMET001285 C6 . . . bmse001285 2 10 1 . . . . 10 72.0116 1 . 1 1 1 BMET001285 C10 . . . bmse001285 2 11 1 . . . . 1 18.8486 1 . 1 1 1 BMET001285 C1 . . . bmse001285 2 12 1 . . . . 2 18.1184 1 . 1 1 1 BMET001285 C2 . . . bmse001285 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 bmse001285 _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 . . . . . . bmse001285 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 . . bmse001285 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 . . . bmse001285 3 2 . . . bmse001285 3 3 . . . bmse001285 3 4 . . . bmse001285 3 5 . . . bmse001285 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 . 13.56 . 'relative height' bmse001285 3 2 . 15.00 . 'relative height' bmse001285 3 3 . 14.95 . 'relative height' bmse001285 3 4 . 14.47 . 'relative height' bmse001285 3 5 . 14.15 . 'relative height' bmse001285 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 . 1 141.1382 . . . . . . . . . . . bmse001285 3 2 . 1 122.5745 . . . . . . . . . . . bmse001285 3 3 . 1 97.9816 . . . . . . . . . . . bmse001285 3 4 . 1 80.0033 . . . . . . . . . . . bmse001285 3 5 . 1 72.0008 . . . . . . . . . . . bmse001285 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 bmse001285 _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 . . . . . . bmse001285 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 . . bmse001285 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 . . . bmse001285 4 2 . . . bmse001285 4 3 . . . bmse001285 4 4 . . . bmse001285 4 5 . . . bmse001285 4 6 . . . bmse001285 4 7 . . . bmse001285 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 . 6.20 . 'relative height' bmse001285 4 2 . 7.22 . 'relative height' bmse001285 4 3 . 8.62 . 'relative height' bmse001285 4 4 . 7.15 . 'relative height' bmse001285 4 5 . 6.83 . 'relative height' bmse001285 4 6 . 13.52 . 'relative height' bmse001285 4 7 . 15.00 . 'relative height' bmse001285 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 . 1 141.1527 . . . . . . . . . . . bmse001285 4 2 . 1 122.5881 . . . . . . . . . . . bmse001285 4 3 . 1 97.9959 . . . . . . . . . . . bmse001285 4 4 . 1 80.0167 . . . . . . . . . . . bmse001285 4 5 . 1 72.0164 . . . . . . . . . . . bmse001285 4 6 . 1 18.8509 . . . . . . . . . . . bmse001285 4 7 . 1 18.1211 . . . . . . . . . . . bmse001285 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 bmse001285 _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' . . 165.00 ppm . . . . . . bmse001285 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001285 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 . . bmse001285 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 . . . bmse001285 5 2 . . . bmse001285 5 3 . . . bmse001285 5 4 . . . bmse001285 5 5 . . . bmse001285 5 6 . . . bmse001285 5 7 . . . bmse001285 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 . 70771.12 . 'relative height' bmse001285 5 2 . 108891.73 . 'relative height' bmse001285 5 3 . 178719.66 . 'relative height' bmse001285 5 4 . 146352.53 . 'relative height' bmse001285 5 5 . 129791.40 . 'relative height' bmse001285 5 6 . 439240.49 . 'relative height' bmse001285 5 7 . 351913.88 . 'relative height' bmse001285 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 . 1 141.0334 . . . . . . . . . . . bmse001285 5 1 . 2 6.9728 . . . . . . . . . . . bmse001285 5 2 . 1 122.5804 . . . . . . . . . . . bmse001285 5 2 . 2 6.0504 . . . . . . . . . . . bmse001285 5 3 . 1 97.8242 . . . . . . . . . . . bmse001285 5 3 . 2 5.8583 . . . . . . . . . . . bmse001285 5 4 . 1 80.0447 . . . . . . . . . . . bmse001285 5 4 . 2 4.3674 . . . . . . . . . . . bmse001285 5 5 . 1 72.0105 . . . . . . . . . . . bmse001285 5 5 . 2 4.0061 . . . . . . . . . . . bmse001285 5 6 . 1 18.7915 . . . . . . . . . . . bmse001285 5 6 . 2 1.9670 . . . . . . . . . . . bmse001285 5 7 . 1 18.0545 . . . . . . . . . . . bmse001285 5 7 . 2 1.6583 . . . . . . . . . . . bmse001285 5 stop_ save_