######################### # 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 bmse001287 _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 . . . . . . bmse001287 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 . . bmse001287 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 68 . . . bmse001287 1 69 . . . bmse001287 1 70 . . . bmse001287 1 71 . . . bmse001287 1 72 . . . bmse001287 1 73 . . . bmse001287 1 74 . . . bmse001287 1 75 . . . bmse001287 1 76 . . . bmse001287 1 77 . . . bmse001287 1 78 . . . bmse001287 1 79 . . . bmse001287 1 80 . . . bmse001287 1 81 . . . bmse001287 1 82 . . . bmse001287 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 68 . 0.04 . 'relative height' bmse001287 1 69 . 0.04 . 'relative height' bmse001287 1 70 . 0.04 . 'relative height' bmse001287 1 71 . 0.05 . 'relative height' bmse001287 1 72 . 0.06 . 'relative height' bmse001287 1 73 . 0.05 . 'relative height' bmse001287 1 74 . 0.01 . 'relative height' bmse001287 1 75 . 0.01 . 'relative height' bmse001287 1 76 . 0.00 . 'relative height' bmse001287 1 77 . 0.01 . 'relative height' bmse001287 1 78 . 0.00 . 'relative height' bmse001287 1 79 . 0.00 . 'relative height' bmse001287 1 80 . 0.00 . 'relative height' bmse001287 1 81 . 0.00 . 'relative height' bmse001287 1 82 . 0.01 . 'relative height' bmse001287 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 68 . 1 0.8794 . . . . . . . . . . . bmse001287 1 69 . 1 0.8664 . . . . . . . . . . . bmse001287 1 70 . 1 0.8589 . . . . . . . . . . . bmse001287 1 71 . 1 0.8450 . . . . . . . . . . . bmse001287 1 72 . 1 0.8386 . . . . . . . . . . . bmse001287 1 73 . 1 0.8249 . . . . . . . . . . . bmse001287 1 74 . 1 0.7564 . . . . . . . . . . . bmse001287 1 75 . 1 0.7026 . . . . . . . . . . . bmse001287 1 76 . 1 0.6630 . . . . . . . . . . . bmse001287 1 77 . 1 0.6397 . . . . . . . . . . . bmse001287 1 78 . 1 0.6151 . . . . . . . . . . . bmse001287 1 79 . 1 0.4751 . . . . . . . . . . . bmse001287 1 80 . 1 0.1409 . . . . . . . . . . . bmse001287 1 81 . 1 0.1321 . . . . . . . . . . . bmse001287 1 82 . 1 0.1161 . . . . . . . . . . . bmse001287 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 bmse001287 _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 . . . . . . bmse001287 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 . . bmse001287 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 . . . bmse001287 2 2 . . . bmse001287 2 3 . . . bmse001287 2 4 . . . bmse001287 2 5 . . . bmse001287 2 6 . . . bmse001287 2 7 . . . bmse001287 2 8 . . . bmse001287 2 9 . . . bmse001287 2 10 . . . bmse001287 2 11 . . . bmse001287 2 12 . . . bmse001287 2 13 . . . bmse001287 2 14 . . . bmse001287 2 15 . . . bmse001287 2 16 . . . bmse001287 2 17 . . . bmse001287 2 18 . . . bmse001287 2 19 . . . bmse001287 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 . 0.56 . 'relative height' bmse001287 2 2 . 0.58 . 'relative height' bmse001287 2 3 . 0.57 . 'relative height' bmse001287 2 4 . 0.55 . 'relative height' bmse001287 2 5 . 0.94 . 'relative height' bmse001287 2 6 . 0.99 . 'relative height' bmse001287 2 7 . 0.85 . 'relative height' bmse001287 2 8 . 1.07 . 'relative height' bmse001287 2 9 . 1.06 . 'relative height' bmse001287 2 10 . 0.88 . 'relative height' bmse001287 2 11 . 1.11 . 'relative height' bmse001287 2 12 . 0.98 . 'relative height' bmse001287 2 13 . 1.11 . 'relative height' bmse001287 2 14 . 0.95 . 'relative height' bmse001287 2 15 . 1.23 . 'relative height' bmse001287 2 16 . 2.15 . 'relative height' bmse001287 2 17 . 0.83 . 'relative height' bmse001287 2 18 . 0.96 . 'relative height' bmse001287 2 19 . 1.21 . 'relative height' bmse001287 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 . 1 184.4726 . . . . . . . . . . . bmse001287 2 2 . 1 146.7238 . . . . . . . . . . . bmse001287 2 3 . 1 145.7217 . . . . . . . . . . . bmse001287 2 4 . 1 134.6874 . . . . . . . . . . . bmse001287 2 5 . 1 126.8955 . . . . . . . . . . . bmse001287 2 6 . 1 124.1209 . . . . . . . . . . . bmse001287 2 7 . 1 123.8811 . . . . . . . . . . . bmse001287 2 8 . 1 47.3778 . . . . . . . . . . . bmse001287 2 9 . 1 44.5529 . . . . . . . . . . . bmse001287 2 10 . 1 37.8562 . . . . . . . . . . . bmse001287 2 11 . 1 36.8379 . . . . . . . . . . . bmse001287 2 12 . 1 36.6713 . . . . . . . . . . . bmse001287 2 13 . 1 33.4411 . . . . . . . . . . . bmse001287 2 14 . 1 29.9802 . . . . . . . . . . . bmse001287 2 15 . 1 25.1299 . . . . . . . . . . . bmse001287 2 16 . 1 23.9725 . . . . . . . . . . . bmse001287 2 17 . 1 21.7405 . . . . . . . . . . . bmse001287 2 18 . 1 18.5059 . . . . . . . . . . . bmse001287 2 19 . 1 16.2087 . . . . . . . . . . . bmse001287 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 . . . . 18 184.4726 1 . 1 1 1 BMET001287 C18 . . . bmse001287 2 2 1 . . . . 14 146.7238 1 . 1 1 1 BMET001287 C14 . . . bmse001287 2 3 1 . . . . 16 145.7217 1 . 1 1 1 BMET001287 C16 . . . bmse001287 2 4 1 . . . . 15 134.6874 1 . 1 1 1 BMET001287 C15 . . . bmse001287 2 5 1 . . . . 12 126.8955 1 . 1 1 1 BMET001287 C12 . . . bmse001287 2 6 1 . . . . 8 124.1209 1 . 1 1 1 BMET001287 C8 . . . bmse001287 2 7 1 . . . . 6 123.8811 1 . 1 1 1 BMET001287 C6 . . . bmse001287 2 8 1 . . . . 20 47.3778 1 . 1 1 1 BMET001287 C20 . . . bmse001287 2 9 1 . . . . 17 44.5529 1 . 1 1 1 BMET001287 C17 . . . bmse001287 2 10 1 . . . . 10 37.8562 1 . 1 1 1 BMET001287 C10 . . . bmse001287 2 11 1 . . . . 19 36.8379 1 . 1 1 1 BMET001287 C19 . . . bmse001287 2 12 1 . . . . 11 36.6713 1 . 1 1 1 BMET001287 C11 . . . bmse001287 2 13 1 . . . . 13 33.4411 1 . 1 1 1 BMET001287 C13 . . . bmse001287 2 14 1 . . . . 7 29.9802 1 . 1 1 1 BMET001287 C7 . . . bmse001287 2 17 1 . . . . 9 21.7405 1 . 1 1 1 BMET001287 C9 . . . bmse001287 2 18 1 . . . . 5 18.5059 1 . 1 1 1 BMET001287 C5 . . . bmse001287 2 19 1 . . . . 4 16.2087 1 . 1 1 1 BMET001287 C4 . . . bmse001287 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 bmse001287 _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 . . . . . . bmse001287 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 . . bmse001287 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 . . . bmse001287 3 2 . . . bmse001287 3 3 . . . bmse001287 3 4 . . . bmse001287 3 5 . . . bmse001287 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 . 13.54 . 'relative height' bmse001287 3 2 . 13.69 . 'relative height' bmse001287 3 3 . 12.41 . 'relative height' bmse001287 3 4 . 15.00 . 'relative height' bmse001287 3 5 . 12.23 . 'relative height' bmse001287 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 . 1 126.9487 . . . . . . . . . . . bmse001287 3 2 . 1 124.1747 . . . . . . . . . . . bmse001287 3 3 . 1 123.9352 . . . . . . . . . . . bmse001287 3 4 . 1 44.6052 . . . . . . . . . . . bmse001287 3 5 . 1 33.4958 . . . . . . . . . . . bmse001287 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 bmse001287 _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 . . . . . . bmse001287 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 . . bmse001287 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 . . . bmse001287 4 2 . . . bmse001287 4 3 . . . bmse001287 4 4 . . . bmse001287 4 5 . . . bmse001287 4 6 . . . bmse001287 4 7 . . . bmse001287 4 8 . . . bmse001287 4 9 . . . bmse001287 4 10 . . . bmse001287 4 11 . . . bmse001287 4 12 . . . bmse001287 4 13 . . . bmse001287 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 . 5.40 . 'relative height' bmse001287 4 2 . 5.88 . 'relative height' bmse001287 4 3 . 4.83 . 'relative height' bmse001287 4 4 . 7.27 . 'relative height' bmse001287 4 5 . -5.38 . 'relative height' bmse001287 4 6 . -5.34 . 'relative height' bmse001287 4 7 . 4.47 . 'relative height' bmse001287 4 8 . -6.51 . 'relative height' bmse001287 4 9 . 8.41 . 'relative height' bmse001287 4 10 . 15.00 . 'relative height' bmse001287 4 11 . -5.39 . 'relative height' bmse001287 4 12 . -5.49 . 'relative height' bmse001287 4 13 . 11.92 . 'relative height' bmse001287 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 . 1 126.8894 . . . . . . . . . . . bmse001287 4 2 . 1 124.1149 . . . . . . . . . . . bmse001287 4 3 . 1 123.8757 . . . . . . . . . . . bmse001287 4 4 . 1 44.5442 . . . . . . . . . . . bmse001287 4 5 . 1 37.8474 . . . . . . . . . . . bmse001287 4 6 . 1 36.6624 . . . . . . . . . . . bmse001287 4 7 . 1 33.4344 . . . . . . . . . . . bmse001287 4 8 . 1 29.9733 . . . . . . . . . . . bmse001287 4 9 . 1 25.1205 . . . . . . . . . . . bmse001287 4 10 . 1 23.9638 . . . . . . . . . . . bmse001287 4 11 . 1 21.7317 . . . . . . . . . . . bmse001287 4 12 . 1 18.4985 . . . . . . . . . . . bmse001287 4 13 . 1 16.2016 . . . . . . . . . . . bmse001287 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 bmse001287 _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 . . . . . . bmse001287 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001287 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 . . bmse001287 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 . . . bmse001287 5 2 . . . bmse001287 5 3 . . . bmse001287 5 4 . . . bmse001287 5 5 . . . bmse001287 5 6 . . . bmse001287 5 7 . . . bmse001287 5 8 . . . bmse001287 5 9 . . . bmse001287 5 10 . . . bmse001287 5 11 . . . bmse001287 5 12 . . . bmse001287 5 13 . . . bmse001287 5 14 . . . bmse001287 5 15 . . . bmse001287 5 16 . . . bmse001287 5 17 . . . bmse001287 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 . 205420.99 . 'relative height' bmse001287 5 2 . 145758.66 . 'relative height' bmse001287 5 3 . 114539.96 . 'relative height' bmse001287 5 4 . 133774.69 . 'relative height' bmse001287 5 5 . 83468.84 . 'relative height' bmse001287 5 6 . 69907.58 . 'relative height' bmse001287 5 7 . 127585.30 . 'relative height' bmse001287 5 8 . 96970.23 . 'relative height' bmse001287 5 9 . 80913.94 . 'relative height' bmse001287 5 10 . 166165.61 . 'relative height' bmse001287 5 11 . 295316.53 . 'relative height' bmse001287 5 12 . 489195.14 . 'relative height' bmse001287 5 13 . 80296.00 . 'relative height' bmse001287 5 14 . 61405.78 . 'relative height' bmse001287 5 15 . 81085.17 . 'relative height' bmse001287 5 16 . 117961.27 . 'relative height' bmse001287 5 17 . 300125.78 . 'relative height' bmse001287 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 . 1 126.9151 . . . . . . . . . . . bmse001287 5 1 . 2 6.8882 . . . . . . . . . . . bmse001287 5 2 . 1 123.9944 . . . . . . . . . . . bmse001287 5 2 . 2 7.1623 . . . . . . . . . . . bmse001287 5 3 . 1 123.8775 . . . . . . . . . . . bmse001287 5 3 . 2 7.0034 . . . . . . . . . . . bmse001287 5 4 . 1 44.5506 . . . . . . . . . . . bmse001287 5 4 . 2 2.2441 . . . . . . . . . . . bmse001287 5 5 . 1 37.9552 . . . . . . . . . . . bmse001287 5 5 . 2 2.3121 . . . . . . . . . . . bmse001287 5 6 . 1 37.9552 . . . . . . . . . . . bmse001287 5 6 . 2 1.4989 . . . . . . . . . . . bmse001287 5 7 . 1 36.7638 . . . . . . . . . . . bmse001287 5 7 . 2 1.7114 . . . . . . . . . . . bmse001287 5 8 . 1 36.7213 . . . . . . . . . . . bmse001287 5 8 . 2 1.8078 . . . . . . . . . . . bmse001287 5 9 . 1 33.5300 . . . . . . . . . . . bmse001287 5 9 . 2 2.8193 . . . . . . . . . . . bmse001287 5 10 . 1 30.0275 . . . . . . . . . . . bmse001287 5 10 . 2 2.8954 . . . . . . . . . . . bmse001287 5 11 . 1 25.1711 . . . . . . . . . . . bmse001287 5 11 . 2 1.2182 . . . . . . . . . . . bmse001287 5 12 . 1 24.0767 . . . . . . . . . . . bmse001287 5 12 . 2 1.2226 . . . . . . . . . . . bmse001287 5 13 . 1 21.8195 . . . . . . . . . . . bmse001287 5 13 . 2 1.5316 . . . . . . . . . . . bmse001287 5 14 . 1 21.8195 . . . . . . . . . . . bmse001287 5 14 . 2 1.8538 . . . . . . . . . . . bmse001287 5 15 . 1 18.5363 . . . . . . . . . . . bmse001287 5 15 . 2 1.7920 . . . . . . . . . . . bmse001287 5 16 . 1 18.5363 . . . . . . . . . . . bmse001287 5 16 . 2 1.7125 . . . . . . . . . . . bmse001287 5 17 . 1 16.2792 . . . . . . . . . . . bmse001287 5 17 . 2 1.2888 . . . . . . . . . . . bmse001287 5 stop_ save_