######################### # 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 bmse001277 _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 . . . . . . bmse001277 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 . . bmse001277 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 . . . bmse001277 1 2 . . . bmse001277 1 3 . . . bmse001277 1 4 . . . bmse001277 1 5 . . . bmse001277 1 6 . . . bmse001277 1 7 . . . bmse001277 1 8 . . . bmse001277 1 9 . . . bmse001277 1 10 . . . bmse001277 1 11 . . . bmse001277 1 12 . . . bmse001277 1 13 . . . bmse001277 1 14 . . . bmse001277 1 15 . . . bmse001277 1 16 . . . bmse001277 1 17 . . . bmse001277 1 18 . . . bmse001277 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 . 2.80 . 'relative height' bmse001277 1 2 . 2.71 . 'relative height' bmse001277 1 3 . 3.29 . 'relative height' bmse001277 1 4 . 1.52 . 'relative height' bmse001277 1 5 . 1.66 . 'relative height' bmse001277 1 6 . 0.45 . 'relative height' bmse001277 1 7 . 1.80 . 'relative height' bmse001277 1 8 . 1.68 . 'relative height' bmse001277 1 9 . 0.41 . 'relative height' bmse001277 1 10 . 1.72 . 'relative height' bmse001277 1 11 . 0.36 . 'relative height' bmse001277 1 12 . 1.59 . 'relative height' bmse001277 1 13 . 1.35 . 'relative height' bmse001277 1 14 . 1.64 . 'relative height' bmse001277 1 15 . 1.09 . 'relative height' bmse001277 1 16 . 0.94 . 'relative height' bmse001277 1 17 . 0.93 . 'relative height' bmse001277 1 18 . 0.80 . 'relative height' bmse001277 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 10.3643 . . . . . . . . . . . bmse001277 1 2 . 1 9.5510 . . . . . . . . . . . bmse001277 1 3 . 1 7.9701 . . . . . . . . . . . bmse001277 1 4 . 1 7.4722 . . . . . . . . . . . bmse001277 1 5 . 1 7.4542 . . . . . . . . . . . bmse001277 1 6 . 1 7.0951 . . . . . . . . . . . bmse001277 1 7 . 1 7.0910 . . . . . . . . . . . bmse001277 1 8 . 1 7.0855 . . . . . . . . . . . bmse001277 1 9 . 1 7.0683 . . . . . . . . . . . bmse001277 1 10 . 1 7.0652 . . . . . . . . . . . bmse001277 1 11 . 1 7.0503 . . . . . . . . . . . bmse001277 1 12 . 1 7.0472 . . . . . . . . . . . bmse001277 1 13 . 1 7.0199 . . . . . . . . . . . bmse001277 1 14 . 1 7.0021 . . . . . . . . . . . bmse001277 1 15 . 1 6.8246 . . . . . . . . . . . bmse001277 1 16 . 1 6.8191 . . . . . . . . . . . bmse001277 1 17 . 1 6.8068 . . . . . . . . . . . bmse001277 1 18 . 1 6.8013 . . . . . . . . . . . bmse001277 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 bmse001277 _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 . . . . . . bmse001277 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 . . bmse001277 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 . . . bmse001277 2 2 . . . bmse001277 2 3 . . . bmse001277 2 4 . . . bmse001277 2 5 . . . bmse001277 2 6 . . . bmse001277 2 7 . . . bmse001277 2 8 . . . bmse001277 2 9 . . . bmse001277 2 10 . . . bmse001277 2 11 . . . bmse001277 2 12 . . . bmse001277 2 13 . . . bmse001277 2 14 . . . bmse001277 2 15 . . . bmse001277 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 . 0.35 . 'relative height' bmse001277 2 2 . 0.38 . 'relative height' bmse001277 2 3 . 0.32 . 'relative height' bmse001277 2 4 . 0.37 . 'relative height' bmse001277 2 5 . 0.25 . 'relative height' bmse001277 2 6 . 0.36 . 'relative height' bmse001277 2 7 . 0.48 . 'relative height' bmse001277 2 8 . 0.25 . 'relative height' bmse001277 2 9 . 0.48 . 'relative height' bmse001277 2 10 . 0.37 . 'relative height' bmse001277 2 11 . 0.37 . 'relative height' bmse001277 2 12 . 0.20 . 'relative height' bmse001277 2 13 . 0.32 . 'relative height' bmse001277 2 14 . 0.45 . 'relative height' bmse001277 2 15 . 0.18 . 'relative height' bmse001277 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 . 1 163.8321 . . . . . . . . . . . bmse001277 2 2 . 1 154.9088 . . . . . . . . . . . bmse001277 2 3 . 1 153.7170 . . . . . . . . . . . bmse001277 2 4 . 1 142.6773 . . . . . . . . . . . bmse001277 2 5 . 1 140.4534 . . . . . . . . . . . bmse001277 2 6 . 1 134.9388 . . . . . . . . . . . bmse001277 2 7 . 1 123.4641 . . . . . . . . . . . bmse001277 2 8 . 1 119.7393 . . . . . . . . . . . bmse001277 2 9 . 1 118.1609 . . . . . . . . . . . bmse001277 2 10 . 1 118.0401 . . . . . . . . . . . bmse001277 2 11 . 1 117.1367 . . . . . . . . . . . bmse001277 2 12 . 1 114.5473 . . . . . . . . . . . bmse001277 2 13 . 1 109.3969 . . . . . . . . . . . bmse001277 2 14 . 1 107.5907 . . . . . . . . . . . bmse001277 2 15 . 1 104.6376 . . . . . . . . . . . bmse001277 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 . . . . 15 163.8321 1 . 1 1 1 BMET001277 C15 . . . bmse001277 2 2 1 . . . . 10 154.9088 1 . 1 1 1 BMET001277 C10 . . . bmse001277 2 3 1 . . . . 7 153.7170 1 . 1 1 1 BMET001277 C7 . . . bmse001277 2 4 1 . . . . 11 142.6773 1 . 1 1 1 BMET001277 C11 . . . bmse001277 2 5 1 . . . . 12 140.4534 1 . 1 1 1 BMET001277 C12 . . . bmse001277 2 6 1 . . . . 6 134.9388 1 . 1 1 1 BMET001277 C6 . . . bmse001277 2 7 1 . . . . 4 123.4641 1 . 1 1 1 BMET001277 C4 . . . bmse001277 2 8 1 . . . . 13 119.7393 1 . 1 1 1 BMET001277 C13 . . . bmse001277 2 9 1 . . . . 3 118.1609 1 . 1 1 1 BMET001277 C3 . . . bmse001277 2 10 1 . . . . 1 118.0401 1 . 1 1 1 BMET001277 C1 . . . bmse001277 2 11 1 . . . . 2 117.1367 1 . 1 1 1 BMET001277 C2 . . . bmse001277 2 12 1 . . . . 9 114.5473 1 . 1 1 1 BMET001277 C9 . . . bmse001277 2 13 1 . . . . 8 109.3969 1 . 1 1 1 BMET001277 C8 . . . bmse001277 2 14 1 . . . . 5 107.5907 1 . 1 1 1 BMET001277 C5 . . . bmse001277 2 15 1 . . . . 14 104.6376 1 . 1 1 1 BMET001277 C14 . . . bmse001277 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 bmse001277 _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 . . . . . . bmse001277 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 . . bmse001277 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 . . . bmse001277 3 2 . . . bmse001277 3 3 . . . bmse001277 3 4 . . . bmse001277 3 5 . . . bmse001277 3 6 . . . bmse001277 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 . 7.97 . 'relative height' bmse001277 3 2 . 15.00 . 'relative height' bmse001277 3 3 . 14.41 . 'relative height' bmse001277 3 4 . 10.86 . 'relative height' bmse001277 3 5 . 11.09 . 'relative height' bmse001277 3 6 . 13.25 . 'relative height' bmse001277 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 . 1 134.6753 . . . . . . . . . . . bmse001277 3 2 . 1 123.1988 . . . . . . . . . . . bmse001277 3 3 . 1 117.8956 . . . . . . . . . . . bmse001277 3 4 . 1 117.7757 . . . . . . . . . . . bmse001277 3 5 . 1 116.8719 . . . . . . . . . . . bmse001277 3 6 . 1 107.3245 . . . . . . . . . . . bmse001277 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 bmse001277 _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 . . . . . . bmse001277 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 . . bmse001277 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 . . . bmse001277 4 2 . . . bmse001277 4 3 . . . bmse001277 4 4 . . . bmse001277 4 5 . . . bmse001277 4 6 . . . bmse001277 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 . 7.25 . 'relative height' bmse001277 4 2 . 15.00 . 'relative height' bmse001277 4 3 . 14.74 . 'relative height' bmse001277 4 4 . 9.73 . 'relative height' bmse001277 4 5 . 10.19 . 'relative height' bmse001277 4 6 . 13.50 . 'relative height' bmse001277 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 . 1 134.6449 . . . . . . . . . . . bmse001277 4 2 . 1 123.1689 . . . . . . . . . . . bmse001277 4 3 . 1 117.8653 . . . . . . . . . . . bmse001277 4 4 . 1 117.7444 . . . . . . . . . . . bmse001277 4 5 . 1 116.8407 . . . . . . . . . . . bmse001277 4 6 . 1 107.2935 . . . . . . . . . . . bmse001277 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 bmse001277 _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 . . . . . . bmse001277 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001277 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 . . bmse001277 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 . . . bmse001277 5 2 . . . bmse001277 5 3 . . . bmse001277 5 4 . . . bmse001277 5 5 . . . bmse001277 5 6 . . . bmse001277 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 . 124937.63 . 'relative height' bmse001277 5 2 . 176294.44 . 'relative height' bmse001277 5 3 . 133022.51 . 'relative height' bmse001277 5 4 . 145259.21 . 'relative height' bmse001277 5 5 . 174369.46 . 'relative height' bmse001277 5 6 . 182857.87 . 'relative height' bmse001277 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 . 1 134.7594 . . . . . . . . . . . bmse001277 5 1 . 2 7.9785 . . . . . . . . . . . bmse001277 5 2 . 1 123.2445 . . . . . . . . . . . bmse001277 5 2 . 2 7.4729 . . . . . . . . . . . bmse001277 5 3 . 1 117.9021 . . . . . . . . . . . bmse001277 5 3 . 2 7.0218 . . . . . . . . . . . bmse001277 5 4 . 1 117.8350 . . . . . . . . . . . bmse001277 5 4 . 2 6.8267 . . . . . . . . . . . bmse001277 5 5 . 1 116.8272 . . . . . . . . . . . bmse001277 5 5 . 2 7.0672 . . . . . . . . . . . bmse001277 5 6 . 1 107.3884 . . . . . . . . . . . bmse001277 5 6 . 2 7.1019 . . . . . . . . . . . bmse001277 5 stop_ save_