######################### # 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 bmse001311 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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 . . . . . . bmse001311 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 . . bmse001311 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 . . . bmse001311 1 2 . . . bmse001311 1 3 . . . bmse001311 1 4 . . . bmse001311 1 5 . . . bmse001311 1 6 . . . bmse001311 1 7 . . . bmse001311 1 8 . . . bmse001311 1 9 . . . bmse001311 1 10 . . . bmse001311 1 11 . . . bmse001311 1 12 . . . bmse001311 1 13 . . . bmse001311 1 14 . . . bmse001311 1 15 . . . bmse001311 1 16 . . . bmse001311 1 17 . . . bmse001311 1 18 . . . bmse001311 1 19 . . . bmse001311 1 20 . . . bmse001311 1 21 . . . bmse001311 1 22 . . . bmse001311 1 23 . . . bmse001311 1 24 . . . bmse001311 1 25 . . . bmse001311 1 26 . . . bmse001311 1 27 . . . bmse001311 1 28 . . . bmse001311 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 . 3.13 . 'relative height' bmse001311 1 2 . 2.10 . 'relative height' bmse001311 1 3 . 3.50 . 'relative height' bmse001311 1 4 . 0.15 . 'relative height' bmse001311 1 5 . 0.54 . 'relative height' bmse001311 1 6 . 0.90 . 'relative height' bmse001311 1 7 . 0.89 . 'relative height' bmse001311 1 8 . 0.53 . 'relative height' bmse001311 1 9 . 0.14 . 'relative height' bmse001311 1 10 . 15.00 . 'relative height' bmse001311 1 11 . 0.35 . 'relative height' bmse001311 1 12 . 0.55 . 'relative height' bmse001311 1 13 . 0.86 . 'relative height' bmse001311 1 14 . 1.04 . 'relative height' bmse001311 1 15 . 0.84 . 'relative height' bmse001311 1 16 . 0.80 . 'relative height' bmse001311 1 17 . 1.03 . 'relative height' bmse001311 1 18 . 1.07 . 'relative height' bmse001311 1 19 . 0.65 . 'relative height' bmse001311 1 20 . 0.37 . 'relative height' bmse001311 1 21 . 0.18 . 'relative height' bmse001311 1 22 . 0.20 . 'relative height' bmse001311 1 23 . 7.47 . 'relative height' bmse001311 1 24 . 7.30 . 'relative height' bmse001311 1 25 . 0.13 . 'relative height' bmse001311 1 26 . 3.70 . 'relative height' bmse001311 1 27 . 7.25 . 'relative height' bmse001311 1 28 . 3.40 . 'relative height' bmse001311 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 8.9312 . . . . . . . . . . . bmse001311 1 2 . 1 7.2673 . . . . . . . . . . . bmse001311 1 3 . 1 6.1990 . . . . . . . . . . . bmse001311 1 4 . 1 3.1657 . . . . . . . . . . . bmse001311 1 5 . 1 3.1522 . . . . . . . . . . . bmse001311 1 6 . 1 3.1385 . . . . . . . . . . . bmse001311 1 7 . 1 3.1226 . . . . . . . . . . . bmse001311 1 8 . 1 3.1089 . . . . . . . . . . . bmse001311 1 9 . 1 3.0952 . . . . . . . . . . . bmse001311 1 10 . 1 2.2308 . . . . . . . . . . . bmse001311 1 11 . 1 1.7889 . . . . . . . . . . . bmse001311 1 12 . 1 1.7739 . . . . . . . . . . . bmse001311 1 13 . 1 1.7613 . . . . . . . . . . . bmse001311 1 14 . 1 1.7459 . . . . . . . . . . . bmse001311 1 15 . 1 1.7302 . . . . . . . . . . . bmse001311 1 16 . 1 1.7185 . . . . . . . . . . . bmse001311 1 17 . 1 1.7052 . . . . . . . . . . . bmse001311 1 18 . 1 1.6908 . . . . . . . . . . . bmse001311 1 19 . 1 1.6763 . . . . . . . . . . . bmse001311 1 20 . 1 1.6632 . . . . . . . . . . . bmse001311 1 21 . 1 1.6485 . . . . . . . . . . . bmse001311 1 22 . 1 1.6211 . . . . . . . . . . . bmse001311 1 23 . 1 1.3169 . . . . . . . . . . . bmse001311 1 24 . 1 1.3031 . . . . . . . . . . . bmse001311 1 25 . 1 1.2523 . . . . . . . . . . . bmse001311 1 26 . 1 0.9083 . . . . . . . . . . . bmse001311 1 27 . 1 0.8934 . . . . . . . . . . . bmse001311 1 28 . 1 0.8786 . . . . . . . . . . . bmse001311 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 bmse001311 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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 . . . . . . bmse001311 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 . . bmse001311 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 . . . bmse001311 2 2 . . . bmse001311 2 3 . . . bmse001311 2 4 . . . bmse001311 2 5 . . . bmse001311 2 6 . . . bmse001311 2 7 . . . bmse001311 2 8 . . . bmse001311 2 9 . . . bmse001311 2 10 . . . bmse001311 2 11 . . . bmse001311 2 12 . . . bmse001311 2 13 . . . bmse001311 2 14 . . . bmse001311 2 15 . . . bmse001311 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 . 0.84 . 'relative height' bmse001311 2 2 . 0.65 . 'relative height' bmse001311 2 3 . 0.77 . 'relative height' bmse001311 2 4 . 0.83 . 'relative height' bmse001311 2 5 . 1.56 . 'relative height' bmse001311 2 6 . 0.61 . 'relative height' bmse001311 2 7 . 0.72 . 'relative height' bmse001311 2 8 . 0.55 . 'relative height' bmse001311 2 9 . 0.59 . 'relative height' bmse001311 2 10 . 1.65 . 'relative height' bmse001311 2 11 . 1.59 . 'relative height' bmse001311 2 12 . 1.79 . 'relative height' bmse001311 2 13 . 1.57 . 'relative height' bmse001311 2 14 . 1.38 . 'relative height' bmse001311 2 15 . 1.65 . 'relative height' bmse001311 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 . 1 179.4402 . . . . . . . . . . . bmse001311 2 2 . 1 177.9959 . . . . . . . . . . . bmse001311 2 3 . 1 174.1734 . . . . . . . . . . . bmse001311 2 4 . 1 161.7328 . . . . . . . . . . . bmse001311 2 5 . 1 158.2650 . . . . . . . . . . . bmse001311 2 6 . 1 141.3266 . . . . . . . . . . . bmse001311 2 7 . 1 117.3445 . . . . . . . . . . . bmse001311 2 8 . 1 115.2152 . . . . . . . . . . . bmse001311 2 9 . 1 101.5484 . . . . . . . . . . . bmse001311 2 10 . 1 100.5146 . . . . . . . . . . . bmse001311 2 11 . 1 36.7404 . . . . . . . . . . . bmse001311 2 12 . 1 27.8678 . . . . . . . . . . . bmse001311 2 13 . 1 18.2034 . . . . . . . . . . . bmse001311 2 14 . 1 12.4153 . . . . . . . . . . . bmse001311 2 15 . 1 12.0038 . . . . . . . . . . . bmse001311 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 . . . . 11 179.4402 1 . 1 1 1 BMET001311 C11 . . . bmse001311 2 2 1 . . . . 13 177.9959 1 . 1 1 1 BMET001311 C13 . . . bmse001311 2 3 1 . . . . 15 174.1734 1 . 1 1 1 BMET001311 C15 . . . bmse001311 2 4 1 . . . . 14 161.7328 1 . 1 1 1 BMET001311 C14 . . . bmse001311 2 5 1 . . . . 6 158.2650 1 . 1 1 1 BMET001311 C6 . . . bmse001311 2 6 1 . . . . 8 141.3266 1 . 1 1 1 BMET001311 C8 . . . bmse001311 2 7 1 . . . . 9 117.3445 1 . 1 1 1 BMET001311 C9 . . . bmse001311 2 8 1 . . . . 10 115.2152 1 . 1 1 1 BMET001311 C10 . . . bmse001311 2 9 1 . . . . 12 101.5484 1 . 1 1 1 BMET001311 C12 . . . bmse001311 2 10 1 . . . . 5 100.5146 1 . 1 1 1 BMET001311 C5 . . . bmse001311 2 11 1 . . . . 7 36.7404 1 . 1 1 1 BMET001311 C7 . . . bmse001311 2 12 1 . . . . 4 27.8678 1 . 1 1 1 BMET001311 C4 . . . bmse001311 2 13 1 . . . . 2 18.2034 1 . 1 1 1 BMET001311 C2 . . . bmse001311 2 14 1 . . . . 3 12.4153 1 . 1 1 1 BMET001311 C3 . . . bmse001311 2 15 1 . . . . 1 12.0038 1 . 1 1 1 BMET001311 C1 . . . bmse001311 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 bmse001311 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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 . . . . . . bmse001311 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 . . bmse001311 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 . . . bmse001311 3 2 . . . bmse001311 3 3 . . . bmse001311 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 . 10.18 . 'relative height' bmse001311 3 2 . 14.34 . 'relative height' bmse001311 3 3 . 15.00 . 'relative height' bmse001311 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 . 1 158.2613 . . . . . . . . . . . bmse001311 3 2 . 1 100.5102 . . . . . . . . . . . bmse001311 3 3 . 1 36.7356 . . . . . . . . . . . bmse001311 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 bmse001311 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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 . . . . . . bmse001311 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 . . bmse001311 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 . . . bmse001311 4 2 . . . bmse001311 4 3 . . . bmse001311 4 4 . . . bmse001311 4 5 . . . bmse001311 4 6 . . . bmse001311 4 7 . . . bmse001311 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 . 5.84 . 'relative height' bmse001311 4 2 . 6.51 . 'relative height' bmse001311 4 3 . 7.69 . 'relative height' bmse001311 4 4 . -8.09 . 'relative height' bmse001311 4 5 . 13.57 . 'relative height' bmse001311 4 6 . 15.00 . 'relative height' bmse001311 4 7 . 9.97 . 'relative height' bmse001311 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 . 1 158.2676 . . . . . . . . . . . bmse001311 4 2 . 1 100.5147 . . . . . . . . . . . bmse001311 4 3 . 1 36.7405 . . . . . . . . . . . bmse001311 4 4 . 1 27.8680 . . . . . . . . . . . bmse001311 4 5 . 1 18.2042 . . . . . . . . . . . bmse001311 4 6 . 1 12.4155 . . . . . . . . . . . bmse001311 4 7 . 1 12.0041 . . . . . . . . . . . bmse001311 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 bmse001311 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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 . . . . . . bmse001311 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001311 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 . . bmse001311 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 . . . bmse001311 5 2 . . . bmse001311 5 3 . . . bmse001311 5 4 . . . bmse001311 5 5 . . . bmse001311 5 6 . . . bmse001311 5 7 . . . bmse001311 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 . 387345.73 . 'relative height' bmse001311 5 2 . 171016.67 . 'relative height' bmse001311 5 3 . 147621.45 . 'relative height' bmse001311 5 4 . 174869.57 . 'relative height' bmse001311 5 5 . 602062.69 . 'relative height' bmse001311 5 6 . 181244.94 . 'relative height' bmse001311 5 7 . 596844.05 . 'relative height' bmse001311 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 . 1 100.5562 . . . . . . . . . . . bmse001311 5 1 . 2 6.2044 . . . . . . . . . . . bmse001311 5 2 . 1 36.7691 . . . . . . . . . . . bmse001311 5 2 . 2 3.1295 . . . . . . . . . . . bmse001311 5 3 . 1 27.8367 . . . . . . . . . . . bmse001311 5 3 . 2 1.7599 . . . . . . . . . . . bmse001311 5 4 . 1 27.8367 . . . . . . . . . . . bmse001311 5 4 . 2 1.7071 . . . . . . . . . . . bmse001311 5 5 . 1 18.1909 . . . . . . . . . . . bmse001311 5 5 . 2 1.3122 . . . . . . . . . . . bmse001311 5 6 . 1 12.1622 . . . . . . . . . . . bmse001311 5 6 . 2 0.9017 . . . . . . . . . . . bmse001311 5 7 . 1 12.4243 . . . . . . . . . . . bmse001311 5 7 . 2 2.2294 . . . . . . . . . . . bmse001311 5 stop_ save_