######################### # 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 bmse001291 _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 . . . . . . bmse001291 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 . . bmse001291 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 127 . . . bmse001291 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 127 . 0.05 . 'relative height' bmse001291 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 127 . 1 0.1166 . . . . . . . . . . . bmse001291 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 bmse001291 _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 . . . . . . bmse001291 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 . . bmse001291 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 . . . bmse001291 2 2 . . . bmse001291 2 3 . . . bmse001291 2 4 . . . bmse001291 2 5 . . . bmse001291 2 6 . . . bmse001291 2 7 . . . bmse001291 2 8 . . . bmse001291 2 9 . . . bmse001291 2 10 . . . bmse001291 2 11 . . . bmse001291 2 12 . . . bmse001291 2 13 . . . bmse001291 2 14 . . . bmse001291 2 15 . . . bmse001291 2 16 . . . bmse001291 2 17 . . . bmse001291 2 18 . . . bmse001291 2 19 . . . bmse001291 2 20 . . . bmse001291 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 . 0.23 . 'relative height' bmse001291 2 2 . 0.27 . 'relative height' bmse001291 2 3 . 0.25 . 'relative height' bmse001291 2 4 . 0.48 . 'relative height' bmse001291 2 5 . 0.27 . 'relative height' bmse001291 2 6 . 0.59 . 'relative height' bmse001291 2 7 . 0.55 . 'relative height' bmse001291 2 8 . 0.55 . 'relative height' bmse001291 2 9 . 0.56 . 'relative height' bmse001291 2 10 . 0.59 . 'relative height' bmse001291 2 11 . 0.51 . 'relative height' bmse001291 2 12 . 0.57 . 'relative height' bmse001291 2 13 . 0.57 . 'relative height' bmse001291 2 14 . 0.69 . 'relative height' bmse001291 2 15 . 0.63 . 'relative height' bmse001291 2 16 . 0.62 . 'relative height' bmse001291 2 17 . 0.58 . 'relative height' bmse001291 2 18 . 0.56 . 'relative height' bmse001291 2 19 . 0.61 . 'relative height' bmse001291 2 20 . 0.54 . 'relative height' bmse001291 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 . 1 209.2852 . . . . . . . . . . . bmse001291 2 2 . 1 178.1545 . . . . . . . . . . . bmse001291 2 3 . 1 164.9397 . . . . . . . . . . . bmse001291 2 4 . 1 161.7079 . . . . . . . . . . . bmse001291 2 5 . 1 158.8858 . . . . . . . . . . . bmse001291 2 6 . 1 129.8431 . . . . . . . . . . . bmse001291 2 7 . 1 115.1370 . . . . . . . . . . . bmse001291 2 8 . 1 84.7445 . . . . . . . . . . . bmse001291 2 9 . 1 77.7811 . . . . . . . . . . . bmse001291 2 10 . 1 70.4339 . . . . . . . . . . . bmse001291 2 11 . 1 54.2790 . . . . . . . . . . . bmse001291 2 12 . 1 49.1743 . . . . . . . . . . . bmse001291 2 13 . 1 47.0503 . . . . . . . . . . . bmse001291 2 14 . 1 40.4029 . . . . . . . . . . . bmse001291 2 15 . 1 32.6839 . . . . . . . . . . . bmse001291 2 16 . 1 27.4792 . . . . . . . . . . . bmse001291 2 17 . 1 20.3311 . . . . . . . . . . . bmse001291 2 18 . 1 17.3183 . . . . . . . . . . . bmse001291 2 19 . 1 15.7201 . . . . . . . . . . . bmse001291 2 20 . 1 10.8332 . . . . . . . . . . . bmse001291 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 . . . . 13 209.2852 1 . 1 1 1 BMET001291 C13 . . . bmse001291 2 2 1 . . . . 19 178.1545 1 . 1 1 1 BMET001291 C19 . . . bmse001291 2 3 1 . . . . 14 164.9397 1 . 1 1 1 BMET001291 C14 . . . bmse001291 2 4 1 . . . . 7 161.7079 1 . 1 1 1 BMET001291 C7 . . . bmse001291 2 5 1 . . . . 9 158.8858 1 . 1 1 1 BMET001291 C9 . . . bmse001291 2 6 1 . . . . 6 129.8431 1 . 1 1 1 BMET001291 C6 . . . bmse001291 2 7 1 . . . . 8 115.1370 1 . 1 1 1 BMET001291 C8 . . . bmse001291 2 8 1 . . . . 17 84.7445 1 . 1 1 1 BMET001291 C17 . . . bmse001291 2 9 1 . . . . 16 77.7811 1 . 1 1 1 BMET001291 C16 . . . bmse001291 2 10 1 . . . . 18 70.4339 1 . 1 1 1 BMET001291 C18 . . . bmse001291 2 11 1 . . . . 20 54.2790 1 . 1 1 1 BMET001291 C20 . . . bmse001291 2 12 1 . . . . 12 49.1743 1 . 1 1 1 BMET001291 C12 . . . bmse001291 2 13 1 . . . . 15 47.0503 1 . 1 1 1 BMET001291 C15 . . . bmse001291 2 14 1 . . . . 11 40.4029 1 . 1 1 1 BMET001291 C11 . . . bmse001291 2 15 1 . . . . 10 32.6839 1 . 1 1 1 BMET001291 C10 . . . bmse001291 2 16 1 . . . . 1 27.4792 1 . 1 1 1 BMET001291 C1 . . . bmse001291 2 17 1 . . . . 2 20.3311 1 . 1 1 1 BMET001291 C2 . . . bmse001291 2 18 1 . . . . 5 17.3183 1 . 1 1 1 BMET001291 C5 . . . bmse001291 2 19 1 . . . . 3 15.7201 1 . 1 1 1 BMET001291 C3 . . . bmse001291 2 20 1 . . . . 4 10.8332 1 . 1 1 1 BMET001291 C4 . . . bmse001291 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 bmse001291 _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 . . . . . . bmse001291 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 . . bmse001291 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 . . . bmse001291 3 2 . . . bmse001291 3 3 . . . bmse001291 3 4 . . . bmse001291 3 5 . . . bmse001291 3 6 . . . bmse001291 3 7 . . . bmse001291 3 8 . . . bmse001291 3 9 . . . bmse001291 3 10 . . . bmse001291 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 . 13.14 . 'relative height' bmse001291 3 2 . 14.35 . 'relative height' bmse001291 3 3 . 14.52 . 'relative height' bmse001291 3 4 . 14.47 . 'relative height' bmse001291 3 5 . 14.35 . 'relative height' bmse001291 3 6 . 14.93 . 'relative height' bmse001291 3 7 . 13.66 . 'relative height' bmse001291 3 8 . 13.67 . 'relative height' bmse001291 3 9 . 14.12 . 'relative height' bmse001291 3 10 . 15.00 . 'relative height' bmse001291 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 . 1 161.7002 . . . . . . . . . . . bmse001291 3 2 . 1 129.8374 . . . . . . . . . . . bmse001291 3 3 . 1 115.1321 . . . . . . . . . . . bmse001291 3 4 . 1 84.7386 . . . . . . . . . . . bmse001291 3 5 . 1 77.7776 . . . . . . . . . . . bmse001291 3 6 . 1 70.4291 . . . . . . . . . . . bmse001291 3 7 . 1 49.1702 . . . . . . . . . . . bmse001291 3 8 . 1 47.0462 . . . . . . . . . . . bmse001291 3 9 . 1 40.3994 . . . . . . . . . . . bmse001291 3 10 . 1 32.6790 . . . . . . . . . . . bmse001291 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 bmse001291 _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 . . . . . . bmse001291 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 . . bmse001291 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 . . . bmse001291 4 2 . . . bmse001291 4 3 . . . bmse001291 4 4 . . . bmse001291 4 5 . . . bmse001291 4 6 . . . bmse001291 4 7 . . . bmse001291 4 8 . . . bmse001291 4 9 . . . bmse001291 4 10 . . . bmse001291 4 11 . . . bmse001291 4 12 . . . bmse001291 4 13 . . . bmse001291 4 14 . . . bmse001291 4 15 . . . bmse001291 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 . 6.11 . 'relative height' bmse001291 4 2 . 7.56 . 'relative height' bmse001291 4 3 . 8.68 . 'relative height' bmse001291 4 4 . 8.18 . 'relative height' bmse001291 4 5 . 6.64 . 'relative height' bmse001291 4 6 . 8.29 . 'relative height' bmse001291 4 7 . 7.87 . 'relative height' bmse001291 4 8 . 7.58 . 'relative height' bmse001291 4 9 . 6.25 . 'relative height' bmse001291 4 10 . 8.35 . 'relative height' bmse001291 4 11 . 15.00 . 'relative height' bmse001291 4 12 . 12.64 . 'relative height' bmse001291 4 13 . 14.43 . 'relative height' bmse001291 4 14 . 12.78 . 'relative height' bmse001291 4 15 . 12.07 . 'relative height' bmse001291 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 . 1 161.7032 . . . . . . . . . . . bmse001291 4 2 . 1 129.8407 . . . . . . . . . . . bmse001291 4 3 . 1 115.1356 . . . . . . . . . . . bmse001291 4 4 . 1 84.7411 . . . . . . . . . . . bmse001291 4 5 . 1 77.7811 . . . . . . . . . . . bmse001291 4 6 . 1 70.4324 . . . . . . . . . . . bmse001291 4 7 . 1 49.1724 . . . . . . . . . . . bmse001291 4 8 . 1 47.0480 . . . . . . . . . . . bmse001291 4 9 . 1 40.4003 . . . . . . . . . . . bmse001291 4 10 . 1 32.6815 . . . . . . . . . . . bmse001291 4 11 . 1 27.4782 . . . . . . . . . . . bmse001291 4 12 . 1 20.3310 . . . . . . . . . . . bmse001291 4 13 . 1 17.3176 . . . . . . . . . . . bmse001291 4 14 . 1 15.7205 . . . . . . . . . . . bmse001291 4 15 . 1 10.8347 . . . . . . . . . . . bmse001291 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 bmse001291 _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' . . 208.57 ppm . . . . . . bmse001291 5 2 . . H 1 'Full H' . . 10.19 ppm . . . . . . bmse001291 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 . . bmse001291 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 . . . bmse001291 5 2 . . . bmse001291 5 3 . . . bmse001291 5 4 . . . bmse001291 5 5 . . . bmse001291 5 6 . . . bmse001291 5 7 . . . bmse001291 5 8 . . . bmse001291 5 9 . . . bmse001291 5 10 . . . bmse001291 5 11 . . . bmse001291 5 12 . . . bmse001291 5 13 . . . bmse001291 5 14 . . . bmse001291 5 15 . . . bmse001291 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 . 134651.45 . 'relative height' bmse001291 5 2 . 140539.33 . 'relative height' bmse001291 5 3 . 92340.36 . 'relative height' bmse001291 5 4 . 157391.64 . 'relative height' bmse001291 5 5 . 97325.34 . 'relative height' bmse001291 5 6 . 119709.46 . 'relative height' bmse001291 5 7 . 60653.81 . 'relative height' bmse001291 5 8 . 62902.62 . 'relative height' bmse001291 5 9 . 36440.10 . 'relative height' bmse001291 5 10 . 18269.72 . 'relative height' bmse001291 5 11 . 84965.26 . 'relative height' bmse001291 5 12 . 45936.13 . 'relative height' bmse001291 5 13 . 67620.32 . 'relative height' bmse001291 5 14 . 159223.48 . 'relative height' bmse001291 5 15 . 55757.70 . 'relative height' bmse001291 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 . 1 161.5599 . . . . . . . . . . . bmse001291 5 1 . 2 7.7405 . . . . . . . . . . . bmse001291 5 2 . 1 129.6479 . . . . . . . . . . . bmse001291 5 2 . 2 6.1002 . . . . . . . . . . . bmse001291 5 3 . 1 115.1233 . . . . . . . . . . . bmse001291 5 3 . 2 5.4702 . . . . . . . . . . . bmse001291 5 4 . 1 84.6498 . . . . . . . . . . . bmse001291 5 4 . 2 4.9167 . . . . . . . . . . . bmse001291 5 5 . 1 77.7077 . . . . . . . . . . . bmse001291 5 5 . 2 3.5122 . . . . . . . . . . . bmse001291 5 6 . 1 70.4461 . . . . . . . . . . . bmse001291 5 6 . 2 5.4220 . . . . . . . . . . . bmse001291 5 7 . 1 49.2294 . . . . . . . . . . . bmse001291 5 7 . 2 3.0335 . . . . . . . . . . . bmse001291 5 8 . 1 47.0081 . . . . . . . . . . . bmse001291 5 8 . 2 3.0079 . . . . . . . . . . . bmse001291 5 9 . 1 40.3960 . . . . . . . . . . . bmse001291 5 9 . 2 3.1384 . . . . . . . . . . . bmse001291 5 10 . 1 32.6537 . . . . . . . . . . . bmse001291 5 10 . 2 2.2364 . . . . . . . . . . . bmse001291 5 11 . 1 27.5119 . . . . . . . . . . . bmse001291 5 11 . 2 1.8563 . . . . . . . . . . . bmse001291 5 12 . 1 20.3001 . . . . . . . . . . . bmse001291 5 12 . 2 2.1254 . . . . . . . . . . . bmse001291 5 13 . 1 15.5589 . . . . . . . . . . . bmse001291 5 13 . 2 1.3923 . . . . . . . . . . . bmse001291 5 14 . 1 10.7510 . . . . . . . . . . . bmse001291 5 14 . 2 1.5739 . . . . . . . . . . . bmse001291 5 15 . 1 17.3619 . . . . . . . . . . . bmse001291 5 15 . 2 1.0694 . . . . . . . . . . . bmse001291 5 stop_ save_