######################### # 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 bmse001269 _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 . . . . . . bmse001269 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 . . bmse001269 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 . . . bmse001269 1 2 . . . bmse001269 1 3 . . . bmse001269 1 4 . . . bmse001269 1 5 . . . bmse001269 1 6 . . . bmse001269 1 7 . . . bmse001269 1 8 . . . bmse001269 1 9 . . . bmse001269 1 10 . . . bmse001269 1 11 . . . bmse001269 1 12 . . . bmse001269 1 13 . . . bmse001269 1 14 . . . bmse001269 1 15 . . . bmse001269 1 16 . . . bmse001269 1 17 . . . bmse001269 1 18 . . . bmse001269 1 19 . . . bmse001269 1 20 . . . bmse001269 1 21 . . . bmse001269 1 22 . . . bmse001269 1 23 . . . bmse001269 1 24 . . . bmse001269 1 25 . . . bmse001269 1 26 . . . bmse001269 1 27 . . . bmse001269 1 28 . . . bmse001269 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 . 0.31 . 'relative height' bmse001269 1 2 . 0.30 . 'relative height' bmse001269 1 3 . 0.33 . 'relative height' bmse001269 1 4 . 0.32 . 'relative height' bmse001269 1 5 . 0.32 . 'relative height' bmse001269 1 6 . 0.67 . 'relative height' bmse001269 1 7 . 0.63 . 'relative height' bmse001269 1 8 . 7.18 . 'relative height' bmse001269 1 9 . 0.38 . 'relative height' bmse001269 1 10 . 0.80 . 'relative height' bmse001269 1 11 . 0.42 . 'relative height' bmse001269 1 12 . 3.11 . 'relative height' bmse001269 1 13 . 3.12 . 'relative height' bmse001269 1 14 . 0.22 . 'relative height' bmse001269 1 15 . 0.16 . 'relative height' bmse001269 1 16 . 0.55 . 'relative height' bmse001269 1 17 . 0.41 . 'relative height' bmse001269 1 18 . 0.71 . 'relative height' bmse001269 1 19 . 0.42 . 'relative height' bmse001269 1 20 . 0.71 . 'relative height' bmse001269 1 21 . 0.16 . 'relative height' bmse001269 1 22 . 0.28 . 'relative height' bmse001269 1 23 . 1.10 . 'relative height' bmse001269 1 24 . 0.60 . 'relative height' bmse001269 1 25 . 0.68 . 'relative height' bmse001269 1 26 . 0.52 . 'relative height' bmse001269 1 27 . 0.74 . 'relative height' bmse001269 1 28 . 15.00 . 'relative height' bmse001269 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 7.2910 . . . . . . . . . . . bmse001269 1 2 . 1 7.2898 . . . . . . . . . . . bmse001269 1 3 . 1 7.2709 . . . . . . . . . . . bmse001269 1 4 . 1 7.2581 . . . . . . . . . . . bmse001269 1 5 . 1 7.2569 . . . . . . . . . . . bmse001269 1 6 . 1 6.1308 . . . . . . . . . . . bmse001269 1 7 . 1 6.0979 . . . . . . . . . . . bmse001269 1 8 . 1 2.2992 . . . . . . . . . . . bmse001269 1 9 . 1 2.0835 . . . . . . . . . . . bmse001269 1 10 . 1 2.0709 . . . . . . . . . . . bmse001269 1 11 . 1 2.0582 . . . . . . . . . . . bmse001269 1 12 . 1 1.7641 . . . . . . . . . . . bmse001269 1 13 . 1 1.7628 . . . . . . . . . . . bmse001269 1 14 . 1 1.6500 . . . . . . . . . . . bmse001269 1 15 . 1 1.6436 . . . . . . . . . . . bmse001269 1 16 . 1 1.6376 . . . . . . . . . . . bmse001269 1 17 . 1 1.6312 . . . . . . . . . . . bmse001269 1 18 . 1 1.6258 . . . . . . . . . . . bmse001269 1 19 . 1 1.6188 . . . . . . . . . . . bmse001269 1 20 . 1 1.6134 . . . . . . . . . . . bmse001269 1 21 . 1 1.6063 . . . . . . . . . . . bmse001269 1 22 . 1 1.6007 . . . . . . . . . . . bmse001269 1 23 . 1 1.4951 . . . . . . . . . . . bmse001269 1 24 . 1 1.4896 . . . . . . . . . . . bmse001269 1 25 . 1 1.4830 . . . . . . . . . . . bmse001269 1 26 . 1 1.4778 . . . . . . . . . . . bmse001269 1 27 . 1 1.4713 . . . . . . . . . . . bmse001269 1 28 . 1 1.0702 . . . . . . . . . . . bmse001269 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 bmse001269 _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 . . . . . . bmse001269 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 . . bmse001269 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 . . . bmse001269 2 2 . . . bmse001269 2 3 . . . bmse001269 2 4 . . . bmse001269 2 5 . . . bmse001269 2 6 . . . bmse001269 2 7 . . . bmse001269 2 8 . . . bmse001269 2 9 . . . bmse001269 2 10 . . . bmse001269 2 11 . . . bmse001269 2 12 . . . bmse001269 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.76 . 'relative height' bmse001269 2 2 . 5.02 . 'relative height' bmse001269 2 3 . 2.05 . 'relative height' bmse001269 2 4 . 3.17 . 'relative height' bmse001269 2 5 . 4.73 . 'relative height' bmse001269 2 6 . 5.24 . 'relative height' bmse001269 2 7 . 4.83 . 'relative height' bmse001269 2 8 . 5.93 . 'relative height' bmse001269 2 9 . 13.58 . 'relative height' bmse001269 2 10 . 4.05 . 'relative height' bmse001269 2 11 . 6.70 . 'relative height' bmse001269 2 12 . 5.38 . 'relative height' bmse001269 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 . 1 198.8507 . . . . . . . . . . . bmse001269 2 2 . 1 143.2164 . . . . . . . . . . . bmse001269 2 3 . 1 136.1496 . . . . . . . . . . . bmse001269 2 4 . 1 135.8867 . . . . . . . . . . . bmse001269 2 5 . 1 131.5625 . . . . . . . . . . . bmse001269 2 6 . 1 39.6814 . . . . . . . . . . . bmse001269 2 7 . 1 34.0429 . . . . . . . . . . . bmse001269 2 8 . 1 33.5426 . . . . . . . . . . . bmse001269 2 9 . 1 28.7771 . . . . . . . . . . . bmse001269 2 10 . 1 27.1693 . . . . . . . . . . . bmse001269 2 11 . 1 21.7505 . . . . . . . . . . . bmse001269 2 12 . 1 18.8515 . . . . . . . . . . . bmse001269 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 . . . . 11 198.8507 1 . 1 1 1 BMET001269 C11 . . . bmse001269 2 2 1 . . . . 7 143.2164 1 . 1 1 1 BMET001269 C7 . . . bmse001269 2 3 1 . . . . 10 136.1496 1 . 1 1 1 BMET001269 C10 . . . bmse001269 2 4 1 . . . . 12 135.8867 1 . 1 1 1 BMET001269 C12 . . . bmse001269 2 5 1 . . . . 8 131.5625 1 . 1 1 1 BMET001269 C8 . . . bmse001269 2 6 1 . . . . 9 39.6814 1 . 1 1 1 BMET001269 C9 . . . bmse001269 2 7 1 . . . . 13 34.0429 1 . 1 1 1 BMET001269 C13 . . . bmse001269 2 8 1 . . . . 6 33.5426 1 . 1 1 1 BMET001269 C6 . . . bmse001269 2 9 1 . . . . 3 28.7771 1 . 1 1 1 BMET001269 C3 . . . bmse001269 2 10 1 . . . . 2 27.1693 1 . 1 1 1 BMET001269 C2 . . . bmse001269 2 11 1 . . . . 1 21.7505 1 . 1 1 1 BMET001269 C1 . . . bmse001269 2 12 1 . . . . 5 18.8515 1 . 1 1 1 BMET001269 C5 . . . bmse001269 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 bmse001269 _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 . . . . . . bmse001269 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 . . bmse001269 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 . . . bmse001269 3 2 . . . bmse001269 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 . 11.87 . 'relative height' bmse001269 3 2 . 15.00 . 'relative height' bmse001269 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 . 1 143.2029 . . . . . . . . . . . bmse001269 3 2 . 1 131.5488 . . . . . . . . . . . bmse001269 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 bmse001269 _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 . . . . . . bmse001269 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 . . bmse001269 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 . . . bmse001269 4 2 . . . bmse001269 4 3 . . . bmse001269 4 4 . . . bmse001269 4 5 . . . bmse001269 4 6 . . . bmse001269 4 7 . . . bmse001269 4 8 . . . bmse001269 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 . 3.59 . 'relative height' bmse001269 4 2 . 4.46 . 'relative height' bmse001269 4 3 . -7.89 . 'relative height' bmse001269 4 4 . -9.46 . 'relative height' bmse001269 4 5 . 15.00 . 'relative height' bmse001269 4 6 . 5.98 . 'relative height' bmse001269 4 7 . 7.59 . 'relative height' bmse001269 4 8 . -7.93 . 'relative height' bmse001269 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 . 1 143.2597 . . . . . . . . . . . bmse001269 4 2 . 1 131.6053 . . . . . . . . . . . bmse001269 4 3 . 1 39.7269 . . . . . . . . . . . bmse001269 4 4 . 1 33.5847 . . . . . . . . . . . bmse001269 4 5 . 1 28.8216 . . . . . . . . . . . bmse001269 4 6 . 1 27.2111 . . . . . . . . . . . bmse001269 4 7 . 1 21.7910 . . . . . . . . . . . bmse001269 4 8 . 1 18.8929 . . . . . . . . . . . bmse001269 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Entry_ID bmse001269 _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 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small' _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' . . 207.01 ppm . . . . . . bmse001269 5 2 . . H 1 'Full H' . . 10.29 ppm . . . . . . bmse001269 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 . . bmse001269 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 . . . bmse001269 5 2 . . . bmse001269 5 3 . . . bmse001269 5 4 . . . bmse001269 5 5 . . . bmse001269 5 6 . . . bmse001269 5 7 . . . bmse001269 5 8 . . . bmse001269 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 . 34666.11 . 'relative height' bmse001269 5 2 . 87681.00 . 'relative height' bmse001269 5 3 . 298757.97 . 'relative height' bmse001269 5 4 . 193240.53 . 'relative height' bmse001269 5 5 . 724065.28 . 'relative height' bmse001269 5 6 . 221395.65 . 'relative height' bmse001269 5 7 . 129331.02 . 'relative height' bmse001269 5 8 . 83046.01 . 'relative height' bmse001269 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 . 1 143.2598 . . . . . . . . . . . bmse001269 5 1 . 2 7.2692 . . . . . . . . . . . bmse001269 5 2 . 1 131.4022 . . . . . . . . . . . bmse001269 5 2 . 2 6.1150 . . . . . . . . . . . bmse001269 5 3 . 1 39.5464 . . . . . . . . . . . bmse001269 5 3 . 2 1.4891 . . . . . . . . . . . bmse001269 5 4 . 1 33.0690 . . . . . . . . . . . bmse001269 5 4 . 2 2.0633 . . . . . . . . . . . bmse001269 5 5 . 1 28.4666 . . . . . . . . . . . bmse001269 5 5 . 2 1.0743 . . . . . . . . . . . bmse001269 5 6 . 1 27.1029 . . . . . . . . . . . bmse001269 5 6 . 2 2.2967 . . . . . . . . . . . bmse001269 5 7 . 1 21.7335 . . . . . . . . . . . bmse001269 5 7 . 2 1.7707 . . . . . . . . . . . bmse001269 5 8 . 1 18.8357 . . . . . . . . . . . bmse001269 5 8 . 2 1.6299 . . . . . . . . . . . bmse001269 5 stop_ save_