######################### # 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 bmse001216 _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 . . . . . . bmse001216 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 . . bmse001216 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 . . . bmse001216 1 2 . . . bmse001216 1 3 . . . bmse001216 1 4 . . . bmse001216 1 5 . . . bmse001216 1 6 . . . bmse001216 1 7 . . . bmse001216 1 8 . . . bmse001216 1 9 . . . bmse001216 1 10 . . . bmse001216 1 11 . . . bmse001216 1 12 . . . bmse001216 1 13 . . . bmse001216 1 14 . . . bmse001216 1 15 . . . bmse001216 1 16 . . . bmse001216 1 17 . . . bmse001216 1 18 . . . bmse001216 1 19 . . . bmse001216 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 2.16 . 'relative height' bmse001216 1 2 . 0.67 . 'relative height' bmse001216 1 3 . 2.28 . 'relative height' bmse001216 1 4 . 2.08 . 'relative height' bmse001216 1 5 . 2.14 . 'relative height' bmse001216 1 6 . 8.66 . 'relative height' bmse001216 1 7 . 1.76 . 'relative height' bmse001216 1 8 . 1.65 . 'relative height' bmse001216 1 9 . 1.60 . 'relative height' bmse001216 1 10 . 1.46 . 'relative height' bmse001216 1 11 . 1.68 . 'relative height' bmse001216 1 12 . 1.92 . 'relative height' bmse001216 1 13 . 2.05 . 'relative height' bmse001216 1 14 . 2.22 . 'relative height' bmse001216 1 15 . 2.18 . 'relative height' bmse001216 1 16 . 1.79 . 'relative height' bmse001216 1 17 . 0.69 . 'relative height' bmse001216 1 18 . 15.00 . 'relative height' bmse001216 1 19 . 7.92 . 'relative height' bmse001216 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 7.8651 . . . . . . . . . . . bmse001216 1 2 . 1 7.8559 . . . . . . . . . . . bmse001216 1 3 . 1 7.8467 . . . . . . . . . . . bmse001216 1 4 . 1 7.8305 . . . . . . . . . . . bmse001216 1 5 . 1 7.8137 . . . . . . . . . . . bmse001216 1 6 . 1 7.5161 . . . . . . . . . . . bmse001216 1 7 . 1 7.1259 . . . . . . . . . . . bmse001216 1 8 . 1 7.1219 . . . . . . . . . . . bmse001216 1 9 . 1 6.9764 . . . . . . . . . . . bmse001216 1 10 . 1 6.9722 . . . . . . . . . . . bmse001216 1 11 . 1 6.9596 . . . . . . . . . . . bmse001216 1 12 . 1 6.9552 . . . . . . . . . . . bmse001216 1 13 . 1 6.9494 . . . . . . . . . . . bmse001216 1 14 . 1 6.9442 . . . . . . . . . . . bmse001216 1 15 . 1 6.9401 . . . . . . . . . . . bmse001216 1 16 . 1 6.9355 . . . . . . . . . . . bmse001216 1 17 . 1 6.9310 . . . . . . . . . . . bmse001216 1 18 . 1 4.5614 . . . . . . . . . . . bmse001216 1 19 . 1 3.3543 . . . . . . . . . . . bmse001216 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 bmse001216 _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 . . . . . . bmse001216 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 . . bmse001216 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 . . . bmse001216 2 2 . . . bmse001216 2 3 . . . bmse001216 2 4 . . . bmse001216 2 5 . . . bmse001216 2 6 . . . bmse001216 2 7 . . . bmse001216 2 8 . . . bmse001216 2 9 . . . bmse001216 2 10 . . . bmse001216 2 11 . . . bmse001216 2 12 . . . bmse001216 2 13 . . . bmse001216 2 14 . . . bmse001216 2 15 . . . bmse001216 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 . 0.06 . 'relative height' bmse001216 2 2 . 0.05 . 'relative height' bmse001216 2 3 . 0.05 . 'relative height' bmse001216 2 4 . 0.06 . 'relative height' bmse001216 2 5 . 0.06 . 'relative height' bmse001216 2 6 . 0.07 . 'relative height' bmse001216 2 7 . 0.12 . 'relative height' bmse001216 2 8 . 0.13 . 'relative height' bmse001216 2 9 . 0.06 . 'relative height' bmse001216 2 10 . 0.13 . 'relative height' bmse001216 2 11 . 0.11 . 'relative height' bmse001216 2 12 . 0.06 . 'relative height' bmse001216 2 13 . 0.13 . 'relative height' bmse001216 2 14 . 0.05 . 'relative height' bmse001216 2 15 . 0.13 . 'relative height' bmse001216 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 . 1 161.5407 . . . . . . . . . . . bmse001216 2 2 . 1 161.1000 . . . . . . . . . . . bmse001216 2 3 . 1 160.2364 . . . . . . . . . . . bmse001216 2 4 . 1 157.1539 . . . . . . . . . . . bmse001216 2 5 . 1 157.0491 . . . . . . . . . . . bmse001216 2 6 . 1 155.4603 . . . . . . . . . . . bmse001216 2 7 . 1 123.0897 . . . . . . . . . . . bmse001216 2 8 . 1 121.6055 . . . . . . . . . . . bmse001216 2 9 . 1 115.8785 . . . . . . . . . . . bmse001216 2 10 . 1 114.2992 . . . . . . . . . . . bmse001216 2 11 . 1 114.1794 . . . . . . . . . . . bmse001216 2 12 . 1 105.5758 . . . . . . . . . . . bmse001216 2 13 . 1 103.7642 . . . . . . . . . . . bmse001216 2 14 . 1 103.1767 . . . . . . . . . . . bmse001216 2 15 . 1 99.0771 . . . . . . . . . . . bmse001216 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 . . . . 8 161.5407 1 . 1 1 1 BMET001216 C8 . . . bmse001216 2 2 1 . . . . 14 161.1000 1 . 1 1 1 BMET001216 C14 . . . bmse001216 2 3 1 . . . . 15 160.2364 1 . 1 1 1 BMET001216 C15 . . . bmse001216 2 4 1 . . . . 11 157.1539 1 . 1 1 1 BMET001216 C11 . . . bmse001216 2 5 1 . . . . 7 157.0491 1 . 1 1 1 BMET001216 C7 . . . bmse001216 2 6 1 . . . . 12 155.4603 1 . 1 1 1 BMET001216 C12 . . . bmse001216 2 7 1 . . . . 4 123.0897 1 . 1 1 1 BMET001216 C4 . . . bmse001216 2 8 1 . . . . 7 121.6055 1 . 1 1 1 BMET001216 C7 . . . bmse001216 2 9 1 . . . . 9 115.8785 1 . 1 1 1 BMET001216 C9 . . . bmse001216 2 10 1 . . . . 2 114.2992 1 . 1 1 1 BMET001216 C2 . . . bmse001216 2 11 1 . . . . 1 114.1794 1 . 1 1 1 BMET001216 C1 . . . bmse001216 2 12 1 . . . . 10 105.5758 1 . 1 1 1 BMET001216 C10 . . . bmse001216 2 13 1 . . . . 6 103.7642 1 . 1 1 1 BMET001216 C6 . . . bmse001216 2 14 1 . . . . 13 103.1767 1 . 1 1 1 BMET001216 C13 . . . bmse001216 2 15 1 . . . . 5 99.0771 1 . 1 1 1 BMET001216 C5 . . . bmse001216 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 bmse001216 _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 . . . . . . bmse001216 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 . . bmse001216 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 . . . bmse001216 3 2 . . . bmse001216 3 3 . . . bmse001216 3 4 . . . bmse001216 3 5 . . . bmse001216 3 6 . . . bmse001216 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 . 14.43 . 'relative height' bmse001216 3 2 . 14.74 . 'relative height' bmse001216 3 3 . 15.00 . 'relative height' bmse001216 3 4 . 12.46 . 'relative height' bmse001216 3 5 . 14.35 . 'relative height' bmse001216 3 6 . 12.78 . 'relative height' bmse001216 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 . 1 122.9667 . . . . . . . . . . . bmse001216 3 2 . 1 121.4838 . . . . . . . . . . . bmse001216 3 3 . 1 114.1779 . . . . . . . . . . . bmse001216 3 4 . 1 114.0570 . . . . . . . . . . . bmse001216 3 5 . 1 103.6411 . . . . . . . . . . . bmse001216 3 6 . 1 98.9539 . . . . . . . . . . . bmse001216 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 bmse001216 _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 . . . . . . bmse001216 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 . . bmse001216 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 . . . bmse001216 4 2 . . . bmse001216 4 3 . . . bmse001216 4 4 . . . bmse001216 4 5 . . . bmse001216 4 6 . . . bmse001216 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 . 15.00 . 'relative height' bmse001216 4 2 . 12.06 . 'relative height' bmse001216 4 3 . 12.33 . 'relative height' bmse001216 4 4 . 13.54 . 'relative height' bmse001216 4 5 . 11.75 . 'relative height' bmse001216 4 6 . 14.85 . 'relative height' bmse001216 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 . 1 123.0700 . . . . . . . . . . . bmse001216 4 2 . 1 121.5861 . . . . . . . . . . . bmse001216 4 3 . 1 114.2813 . . . . . . . . . . . bmse001216 4 4 . 1 114.1603 . . . . . . . . . . . bmse001216 4 5 . 1 103.7442 . . . . . . . . . . . bmse001216 4 6 . 1 99.0571 . . . . . . . . . . . bmse001216 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 bmse001216 _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 . . . . . . bmse001216 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001216 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 . . bmse001216 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 . . . bmse001216 5 2 . . . bmse001216 5 3 . . . bmse001216 5 4 . . . bmse001216 5 5 . . . bmse001216 5 6 . . . bmse001216 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 . 27147.41 . 'relative height' bmse001216 5 2 . 22383.49 . 'relative height' bmse001216 5 3 . 40459.27 . 'relative height' bmse001216 5 4 . 16549.57 . 'relative height' bmse001216 5 5 . 38276.33 . 'relative height' bmse001216 5 6 . 27175.23 . 'relative height' bmse001216 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 . 1 123.0523 . . . . . . . . . . . bmse001216 5 1 . 2 7.8563 . . . . . . . . . . . bmse001216 5 2 . 1 121.5805 . . . . . . . . . . . bmse001216 5 2 . 2 7.8181 . . . . . . . . . . . bmse001216 5 3 . 1 103.7555 . . . . . . . . . . . bmse001216 5 3 . 2 6.9404 . . . . . . . . . . . bmse001216 5 4 . 1 114.0200 . . . . . . . . . . . bmse001216 5 4 . 2 6.9726 . . . . . . . . . . . bmse001216 5 5 . 1 114.1978 . . . . . . . . . . . bmse001216 5 5 . 2 6.9477 . . . . . . . . . . . bmse001216 5 6 . 1 99.1343 . . . . . . . . . . . bmse001216 5 6 . 2 7.1247 . . . . . . . . . . . bmse001216 5 stop_ save_