######################### # 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 bmse001211 _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 . . . . . . bmse001211 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 . . bmse001211 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 . . . bmse001211 1 2 . . . bmse001211 1 3 . . . bmse001211 1 4 . . . bmse001211 1 5 . . . bmse001211 1 6 . . . bmse001211 1 7 . . . bmse001211 1 8 . . . bmse001211 1 9 . . . bmse001211 1 10 . . . bmse001211 1 11 . . . bmse001211 1 12 . . . bmse001211 1 13 . . . bmse001211 1 14 . . . bmse001211 1 15 . . . bmse001211 1 16 . . . bmse001211 1 17 . . . bmse001211 1 18 . . . bmse001211 1 19 . . . bmse001211 1 20 . . . bmse001211 1 21 . . . bmse001211 1 22 . . . bmse001211 1 23 . . . bmse001211 1 24 . . . bmse001211 1 25 . . . bmse001211 1 26 . . . bmse001211 1 27 . . . bmse001211 1 28 . . . bmse001211 1 29 . . . bmse001211 1 30 . . . bmse001211 1 31 . . . bmse001211 1 32 . . . bmse001211 1 33 . . . bmse001211 1 34 . . . bmse001211 1 35 . . . bmse001211 1 36 . . . bmse001211 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 . 0.59 . 'relative height' bmse001211 1 2 . 0.59 . 'relative height' bmse001211 1 3 . 6.08 . 'relative height' bmse001211 1 4 . 6.33 . 'relative height' bmse001211 1 5 . 7.30 . 'relative height' bmse001211 1 6 . 8.45 . 'relative height' bmse001211 1 7 . 3.70 . 'relative height' bmse001211 1 8 . 3.65 . 'relative height' bmse001211 1 9 . 3.23 . 'relative height' bmse001211 1 10 . 3.21 . 'relative height' bmse001211 1 11 . 4.05 . 'relative height' bmse001211 1 12 . 4.12 . 'relative height' bmse001211 1 13 . 0.90 . 'relative height' bmse001211 1 14 . 1.33 . 'relative height' bmse001211 1 15 . 1.09 . 'relative height' bmse001211 1 16 . 1.15 . 'relative height' bmse001211 1 17 . 1.39 . 'relative height' bmse001211 1 18 . 0.92 . 'relative height' bmse001211 1 19 . 4.40 . 'relative height' bmse001211 1 20 . 0.88 . 'relative height' bmse001211 1 21 . 1.15 . 'relative height' bmse001211 1 22 . 0.90 . 'relative height' bmse001211 1 23 . 0.87 . 'relative height' bmse001211 1 24 . 1.21 . 'relative height' bmse001211 1 25 . 0.74 . 'relative height' bmse001211 1 26 . 1.09 . 'relative height' bmse001211 1 27 . 0.54 . 'relative height' bmse001211 1 28 . 0.47 . 'relative height' bmse001211 1 29 . 1.01 . 'relative height' bmse001211 1 30 . 1.37 . 'relative height' bmse001211 1 31 . 0.95 . 'relative height' bmse001211 1 32 . 0.41 . 'relative height' bmse001211 1 33 . 14.46 . 'relative height' bmse001211 1 34 . 14.39 . 'relative height' bmse001211 1 35 . 15.00 . 'relative height' bmse001211 1 36 . 14.72 . 'relative height' bmse001211 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 9.3203 . . . . . . . . . . . bmse001211 1 2 . 1 8.7007 . . . . . . . . . . . bmse001211 1 3 . 1 7.6838 . . . . . . . . . . . bmse001211 1 4 . 1 7.6799 . . . . . . . . . . . bmse001211 1 5 . 1 7.6742 . . . . . . . . . . . bmse001211 1 6 . 1 7.6576 . . . . . . . . . . . bmse001211 1 7 . 1 7.4359 . . . . . . . . . . . bmse001211 1 8 . 1 7.4319 . . . . . . . . . . . bmse001211 1 9 . 1 7.4191 . . . . . . . . . . . bmse001211 1 10 . 1 7.4152 . . . . . . . . . . . bmse001211 1 11 . 1 6.4362 . . . . . . . . . . . bmse001211 1 12 . 1 6.4276 . . . . . . . . . . . bmse001211 1 13 . 1 5.0905 . . . . . . . . . . . bmse001211 1 14 . 1 5.0838 . . . . . . . . . . . bmse001211 1 15 . 1 5.0765 . . . . . . . . . . . bmse001211 1 16 . 1 5.0712 . . . . . . . . . . . bmse001211 1 17 . 1 5.0636 . . . . . . . . . . . bmse001211 1 18 . 1 5.0572 . . . . . . . . . . . bmse001211 1 19 . 1 3.3734 . . . . . . . . . . . bmse001211 1 20 . 1 3.3342 . . . . . . . . . . . bmse001211 1 21 . 1 3.3223 . . . . . . . . . . . bmse001211 1 22 . 1 3.3104 . . . . . . . . . . . bmse001211 1 23 . 1 3.1353 . . . . . . . . . . . bmse001211 1 24 . 1 3.1118 . . . . . . . . . . . bmse001211 1 25 . 1 3.0105 . . . . . . . . . . . bmse001211 1 26 . 1 2.9904 . . . . . . . . . . . bmse001211 1 27 . 1 2.9694 . . . . . . . . . . . bmse001211 1 28 . 1 2.5166 . . . . . . . . . . . bmse001211 1 29 . 1 2.5132 . . . . . . . . . . . bmse001211 1 30 . 1 2.5096 . . . . . . . . . . . bmse001211 1 31 . 1 2.5060 . . . . . . . . . . . bmse001211 1 32 . 1 2.5025 . . . . . . . . . . . bmse001211 1 33 . 1 1.2816 . . . . . . . . . . . bmse001211 1 34 . 1 1.2685 . . . . . . . . . . . bmse001211 1 35 . 1 1.2541 . . . . . . . . . . . bmse001211 1 36 . 1 1.2411 . . . . . . . . . . . bmse001211 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 bmse001211 _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 . . . . . . bmse001211 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 . . bmse001211 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 . . . bmse001211 2 2 . . . bmse001211 2 3 . . . bmse001211 2 4 . . . bmse001211 2 5 . . . bmse001211 2 6 . . . bmse001211 2 7 . . . bmse001211 2 8 . . . bmse001211 2 9 . . . bmse001211 2 10 . . . bmse001211 2 11 . . . bmse001211 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 . 1.86 . 'relative height' bmse001211 2 2 . 1.77 . 'relative height' bmse001211 2 3 . 1.97 . 'relative height' bmse001211 2 4 . 1.08 . 'relative height' bmse001211 2 5 . 2.13 . 'relative height' bmse001211 2 6 . 1.71 . 'relative height' bmse001211 2 7 . 2.40 . 'relative height' bmse001211 2 8 . 1.51 . 'relative height' bmse001211 2 9 . 1.75 . 'relative height' bmse001211 2 10 . 2.24 . 'relative height' bmse001211 2 11 . 3.15 . 'relative height' bmse001211 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 . 1 143.0755 . . . . . . . . . . . bmse001211 2 2 . 1 131.0408 . . . . . . . . . . . bmse001211 2 3 . 1 130.5997 . . . . . . . . . . . bmse001211 2 4 . 1 130.1747 . . . . . . . . . . . bmse001211 2 5 . 1 128.1359 . . . . . . . . . . . bmse001211 2 6 . 1 126.4912 . . . . . . . . . . . bmse001211 2 7 . 1 67.3947 . . . . . . . . . . . bmse001211 2 8 . 1 50.2998 . . . . . . . . . . . bmse001211 2 9 . 1 49.8638 . . . . . . . . . . . bmse001211 2 10 . 1 18.7431 . . . . . . . . . . . bmse001211 2 11 . 1 18.1115 . . . . . . . . . . . bmse001211 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 . . . . 8 143.0755 1 . 1 1 1 BMET001211 C8 . . . bmse001211 2 2 1 . . . . 13 131.0408 1 . 1 1 1 BMET001211 C13 . . . bmse001211 2 3 1 . . . . 14 130.5997 1 . 1 1 1 BMET001211 C14 . . . bmse001211 2 4 1 . . . . 15 130.1747 1 . 1 1 1 BMET001211 C15 . . . bmse001211 2 5 1 . . . . 11 128.1359 1 . 1 1 1 BMET001211 C11 . . . bmse001211 2 6 1 . . . . 12 126.4912 1 . 1 1 1 BMET001211 C12 . . . bmse001211 2 7 1 . . . . 6 67.3947 1 . 1 1 1 BMET001211 C6 . . . bmse001211 2 8 1 . . . . 5 50.2998 1 . 1 1 1 BMET001211 C5 . . . bmse001211 2 9 1 . . . . 7 49.8638 1 . 1 1 1 BMET001211 C7 . . . bmse001211 2 10 1 . . . . 9 18.7431 1 . 1 1 1 BMET001211 C9 . . . bmse001211 2 11 1 . . . . 10 18.1115 1 . 1 1 1 BMET001211 C10 . . . bmse001211 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 bmse001211 _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 . . . . . . bmse001211 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 . . bmse001211 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 . . . bmse001211 3 2 . . . bmse001211 3 3 . . . bmse001211 3 4 . . . bmse001211 3 5 . . . bmse001211 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 . 14.83 . 'relative height' bmse001211 3 2 . 14.82 . 'relative height' bmse001211 3 3 . 11.50 . 'relative height' bmse001211 3 4 . 15.00 . 'relative height' bmse001211 3 5 . 12.68 . 'relative height' bmse001211 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 . 1 130.5973 . . . . . . . . . . . bmse001211 3 2 . 1 128.1339 . . . . . . . . . . . bmse001211 3 3 . 1 126.4911 . . . . . . . . . . . bmse001211 3 4 . 1 67.3942 . . . . . . . . . . . bmse001211 3 5 . 1 49.8621 . . . . . . . . . . . bmse001211 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 bmse001211 _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 . . . . . . bmse001211 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 . . bmse001211 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 . . . bmse001211 4 2 . . . bmse001211 4 3 . . . bmse001211 4 4 . . . bmse001211 4 5 . . . bmse001211 4 6 . . . bmse001211 4 7 . . . bmse001211 4 8 . . . bmse001211 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 . 11.86 . 'relative height' bmse001211 4 2 . 12.50 . 'relative height' bmse001211 4 3 . 9.20 . 'relative height' bmse001211 4 4 . 12.55 . 'relative height' bmse001211 4 5 . -9.95 . 'relative height' bmse001211 4 6 . 10.56 . 'relative height' bmse001211 4 7 . 10.37 . 'relative height' bmse001211 4 8 . 15.00 . 'relative height' bmse001211 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 . 1 130.5975 . . . . . . . . . . . bmse001211 4 2 . 1 128.1342 . . . . . . . . . . . bmse001211 4 3 . 1 126.4910 . . . . . . . . . . . bmse001211 4 4 . 1 67.3946 . . . . . . . . . . . bmse001211 4 5 . 1 50.2978 . . . . . . . . . . . bmse001211 4 6 . 1 49.8626 . . . . . . . . . . . bmse001211 4 7 . 1 18.7431 . . . . . . . . . . . bmse001211 4 8 . 1 18.1101 . . . . . . . . . . . bmse001211 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 bmse001211 _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' . . 165.64 ppm . . . . . . bmse001211 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001211 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 . . bmse001211 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 . . . bmse001211 5 2 . . . bmse001211 5 3 . . . bmse001211 5 4 . . . bmse001211 5 5 . . . bmse001211 5 6 . . . bmse001211 5 7 . . . bmse001211 5 8 . . . bmse001211 5 9 . . . bmse001211 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 . 333688.03 . 'relative height' bmse001211 5 2 . 434666.03 . 'relative height' bmse001211 5 3 . 316158.08 . 'relative height' bmse001211 5 4 . 368335.01 . 'relative height' bmse001211 5 5 . 218102.31 . 'relative height' bmse001211 5 6 . 236962.68 . 'relative height' bmse001211 5 7 . 243141.88 . 'relative height' bmse001211 5 8 . 887894.40 . 'relative height' bmse001211 5 9 . 809298.08 . 'relative height' bmse001211 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 . 1 130.5374 . . . . . . . . . . . bmse001211 5 1 . 2 7.6671 . . . . . . . . . . . bmse001211 5 2 . 1 128.2576 . . . . . . . . . . . bmse001211 5 2 . 2 7.6805 . . . . . . . . . . . bmse001211 5 3 . 1 126.4186 . . . . . . . . . . . bmse001211 5 3 . 2 7.4333 . . . . . . . . . . . bmse001211 5 4 . 1 67.5235 . . . . . . . . . . . bmse001211 5 4 . 2 5.0811 . . . . . . . . . . . bmse001211 5 5 . 1 50.3845 . . . . . . . . . . . bmse001211 5 5 . 2 2.9900 . . . . . . . . . . . bmse001211 5 6 . 1 50.4217 . . . . . . . . . . . bmse001211 5 6 . 2 3.1226 . . . . . . . . . . . bmse001211 5 7 . 1 49.9386 . . . . . . . . . . . bmse001211 5 7 . 2 3.3215 . . . . . . . . . . . bmse001211 5 8 . 1 18.7255 . . . . . . . . . . . bmse001211 5 8 . 2 1.2803 . . . . . . . . . . . bmse001211 5 9 . 1 18.1703 . . . . . . . . . . . bmse001211 5 9 . 2 1.2517 . . . . . . . . . . . bmse001211 5 stop_ save_