######################### # 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 bmse001298 _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 . . . . . . bmse001298 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 . . bmse001298 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 . . . bmse001298 1 2 . . . bmse001298 1 3 . . . bmse001298 1 4 . . . bmse001298 1 5 . . . bmse001298 1 6 . . . bmse001298 1 7 . . . bmse001298 1 8 . . . bmse001298 1 9 . . . bmse001298 1 10 . . . bmse001298 1 11 . . . bmse001298 1 12 . . . bmse001298 1 13 . . . bmse001298 1 14 . . . bmse001298 1 15 . . . bmse001298 1 16 . . . bmse001298 1 17 . . . bmse001298 1 18 . . . bmse001298 1 19 . . . bmse001298 1 20 . . . bmse001298 1 21 . . . bmse001298 1 22 . . . bmse001298 1 23 . . . bmse001298 1 24 . . . bmse001298 1 25 . . . bmse001298 1 26 . . . bmse001298 1 27 . . . bmse001298 1 28 . . . bmse001298 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 . 0.9666043 . 'relative height' bmse001298 1 2 . 1.453412 . 'relative height' bmse001298 1 3 . 0.1895932 . 'relative height' bmse001298 1 4 . 0.2698524 . 'relative height' bmse001298 1 5 . 0.3336904 . 'relative height' bmse001298 1 6 . 0.3949175 . 'relative height' bmse001298 1 7 . 8.16866 . 'relative height' bmse001298 1 8 . 0.1887695 . 'relative height' bmse001298 1 9 . 3.199803 . 'relative height' bmse001298 1 10 . 3.436327 . 'relative height' bmse001298 1 11 . 0.7080033 . 'relative height' bmse001298 1 12 . 4.897789 . 'relative height' bmse001298 1 13 . 1.499169 . 'relative height' bmse001298 1 14 . 1.719809 . 'relative height' bmse001298 1 15 . 5.102267 . 'relative height' bmse001298 1 16 . 0.4569492 . 'relative height' bmse001298 1 17 . 2.094994 . 'relative height' bmse001298 1 18 . 2.179095 . 'relative height' bmse001298 1 19 . 1.986043 . 'relative height' bmse001298 1 20 . 2.279576 . 'relative height' bmse001298 1 21 . 3.629514 . 'relative height' bmse001298 1 22 . 3.000455 . 'relative height' bmse001298 1 23 . 0.8009956 . 'relative height' bmse001298 1 24 . 5.419662 . 'relative height' bmse001298 1 25 . 1.604771 . 'relative height' bmse001298 1 26 . 1.726629 . 'relative height' bmse001298 1 27 . 5.035549 . 'relative height' bmse001298 1 28 . 0.4359354 . 'relative height' bmse001298 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 10.81039 . . . . . . . . . . . bmse001298 1 2 . 1 9.559548 . . . . . . . . . . . bmse001298 1 3 . 1 8.306974 . . . . . . . . . . . bmse001298 1 4 . 1 8.305154 . . . . . . . . . . . bmse001298 1 5 . 1 8.303018 . . . . . . . . . . . bmse001298 1 6 . 1 8.302114 . . . . . . . . . . . bmse001298 1 7 . 1 8.297166 . . . . . . . . . . . bmse001298 1 8 . 1 8.294168 . . . . . . . . . . . bmse001298 1 9 . 1 7.980381 . . . . . . . . . . . bmse001298 1 10 . 1 7.962832 . . . . . . . . . . . bmse001298 1 11 . 1 7.401855 . . . . . . . . . . . bmse001298 1 12 . 1 7.396227 . . . . . . . . . . . bmse001298 1 13 . 1 7.392057 . . . . . . . . . . . bmse001298 1 14 . 1 7.383023 . . . . . . . . . . . bmse001298 1 15 . 1 7.378837 . . . . . . . . . . . bmse001298 1 16 . 1 7.373197 . . . . . . . . . . . bmse001298 1 17 . 1 6.951707 . . . . . . . . . . . bmse001298 1 18 . 1 6.947212 . . . . . . . . . . . bmse001298 1 19 . 1 6.934212 . . . . . . . . . . . bmse001298 1 20 . 1 6.929648 . . . . . . . . . . . bmse001298 1 21 . 1 6.870737 . . . . . . . . . . . bmse001298 1 22 . 1 6.866254 . . . . . . . . . . . bmse001298 1 23 . 1 6.829582 . . . . . . . . . . . bmse001298 1 24 . 1 6.823837 . . . . . . . . . . . bmse001298 1 25 . 1 6.819641 . . . . . . . . . . . bmse001298 1 26 . 1 6.810624 . . . . . . . . . . . bmse001298 1 27 . 1 6.806438 . . . . . . . . . . . bmse001298 1 28 . 1 6.800754 . . . . . . . . . . . bmse001298 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 bmse001298 _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 . . . . . . bmse001298 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 . . bmse001298 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 . . . bmse001298 2 2 . . . bmse001298 2 3 . . . bmse001298 2 4 . . . bmse001298 2 5 . . . bmse001298 2 6 . . . bmse001298 2 7 . . . bmse001298 2 8 . . . bmse001298 2 9 . . . bmse001298 2 10 . . . bmse001298 2 11 . . . bmse001298 2 12 . . . bmse001298 2 13 . . . bmse001298 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 . 0.6846145 . 'relative height' bmse001298 2 2 . 0.7794535 . 'relative height' bmse001298 2 3 . 0.843799 . 'relative height' bmse001298 2 4 . 0.794396 . 'relative height' bmse001298 2 5 . 1.076362 . 'relative height' bmse001298 2 6 . 2.686131 . 'relative height' bmse001298 2 7 . 1.160982 . 'relative height' bmse001298 2 8 . 0.6519145 . 'relative height' bmse001298 2 9 . 0.7187505 . 'relative height' bmse001298 2 10 . 0.8069168 . 'relative height' bmse001298 2 11 . 1.178816 . 'relative height' bmse001298 2 12 . 2.720604 . 'relative height' bmse001298 2 13 . 1.266604 . 'relative height' bmse001298 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 . 1 174.721161 . . . . . . . . . . . bmse001298 2 2 . 1 162.520432 . . . . . . . . . . . bmse001298 2 3 . 1 157.443527 . . . . . . . . . . . bmse001298 2 4 . 1 157.191833 . . . . . . . . . . . bmse001298 2 5 . 1 152.873154 . . . . . . . . . . . bmse001298 2 6 . 1 130.11261 . . . . . . . . . . . bmse001298 2 7 . 1 127.326012 . . . . . . . . . . . bmse001298 2 8 . 1 123.49276 . . . . . . . . . . . bmse001298 2 9 . 1 122.554161 . . . . . . . . . . . bmse001298 2 10 . 1 116.642937 . . . . . . . . . . . bmse001298 2 11 . 1 115.148384 . . . . . . . . . . . bmse001298 2 12 . 1 114.965042 . . . . . . . . . . . bmse001298 2 13 . 1 102.120216 . . . . . . . . . . . bmse001298 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 . . . . 15 174.721161 1 . 1 1 1 BMET001298 C15 . . . bmse001298 2 2 1 . . . . 11 162.520432 1 . 1 1 1 BMET001298 C11 . . . bmse001298 2 3 1 . . . . 14 157.443527 1 . 1 1 1 BMET001298 C14 . . . bmse001298 2 4 1 . . . . 10 157.191833 1 . 1 1 1 BMET001298 C10 . . . bmse001298 2 5 1 . . . . 8 152.873154 1 . 1 1 1 BMET001298 C8 . . . bmse001298 2 6 1 . . . . 1 130.11261 1 . 1 1 1 BMET001298 C1 . . . bmse001298 2 7 1 . . . . 6 127.326012 1 . 1 1 1 BMET001298 C6 . . . bmse001298 2 8 1 . . . . 13 123.49276 1 . 1 1 1 BMET001298 C13 . . . bmse001298 2 9 1 . . . . 9 122.554161 1 . 1 1 1 BMET001298 C9 . . . bmse001298 2 10 1 . . . . 12 116.642937 1 . 1 1 1 BMET001298 C12 . . . bmse001298 2 11 1 . . . . 5 115.148384 1 . 1 1 1 BMET001298 C5 . . . bmse001298 2 12 1 . . . . 3 114.965042 1 . 1 1 1 BMET001298 C3 . . . bmse001298 2 13 1 . . . . 7 102.120216 1 . 1 1 1 BMET001298 C7 . . . bmse001298 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 bmse001298 _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 . . . . . . bmse001298 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 . . bmse001298 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 . . . bmse001298 3 2 . . . bmse001298 3 3 . . . bmse001298 3 4 . . . bmse001298 3 5 . . . bmse001298 3 6 . . . bmse001298 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 . 4.472011 . 'relative height' bmse001298 3 2 . 15.0 . 'relative height' bmse001298 3 3 . 6.520453 . 'relative height' bmse001298 3 4 . 6.409138 . 'relative height' bmse001298 3 5 . 14.35113 . 'relative height' bmse001298 3 6 . 6.833164 . 'relative height' bmse001298 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 . 1 152.895767 . . . . . . . . . . . bmse001298 3 2 . 1 130.135254 . . . . . . . . . . . bmse001298 3 3 . 1 127.346931 . . . . . . . . . . . bmse001298 3 4 . 1 115.169518 . . . . . . . . . . . bmse001298 3 5 . 1 114.986641 . . . . . . . . . . . bmse001298 3 6 . 1 102.140839 . . . . . . . . . . . bmse001298 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 bmse001298 _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 . . . . . . bmse001298 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 . . bmse001298 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 . . . bmse001298 4 2 . . . bmse001298 4 3 . . . bmse001298 4 4 . . . bmse001298 4 5 . . . bmse001298 4 6 . . . bmse001298 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 . 3.401412 . 'relative height' bmse001298 4 2 . 15.0 . 'relative height' bmse001298 4 3 . 5.73723 . 'relative height' bmse001298 4 4 . 5.735658 . 'relative height' bmse001298 4 5 . 13.81171 . 'relative height' bmse001298 4 6 . 5.390053 . 'relative height' bmse001298 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 . 1 152.615311 . . . . . . . . . . . bmse001298 4 2 . 1 129.856064 . . . . . . . . . . . bmse001298 4 3 . 1 127.067413 . . . . . . . . . . . bmse001298 4 4 . 1 114.890518 . . . . . . . . . . . bmse001298 4 5 . 1 114.708733 . . . . . . . . . . . bmse001298 4 6 . 1 101.862267 . . . . . . . . . . . bmse001298 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 bmse001298 _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' . . 158.12 ppm . . . . . . bmse001298 5 2 . . H 1 'Full H' . . 13.21 ppm . . . . . . bmse001298 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 . . bmse001298 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 . . . bmse001298 5 2 . . . bmse001298 5 3 . . . bmse001298 5 4 . . . bmse001298 5 5 . . . bmse001298 5 6 . . . bmse001298 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 . 370658.76953125 . 'relative height' bmse001298 5 2 . 1121309.99609375 . 'relative height' bmse001298 5 3 . 430984.33984375 . 'relative height' bmse001298 5 4 . 573476.54296875 . 'relative height' bmse001298 5 5 . 1231129.30078125 . 'relative height' bmse001298 5 6 . 759825.84765625 . 'relative height' bmse001298 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 . 1 152.67306200858977 . . . . . . . . . . . bmse001298 5 1 . 2 8.290529003164792 . . . . . . . . . . . bmse001298 5 2 . 1 129.88653635445215 . . . . . . . . . . . bmse001298 5 2 . 2 7.381524273271025 . . . . . . . . . . . bmse001298 5 3 . 1 127.14255137071599 . . . . . . . . . . . bmse001298 5 3 . 2 7.974899355087576 . . . . . . . . . . . bmse001298 5 4 . 1 114.80068575660765 . . . . . . . . . . . bmse001298 5 4 . 2 6.937095611862744 . . . . . . . . . . . bmse001298 5 5 . 1 114.65366246641776 . . . . . . . . . . . bmse001298 5 5 . 2 6.813079769306979 . . . . . . . . . . . bmse001298 5 6 . 1 101.94909711170033 . . . . . . . . . . . bmse001298 5 6 . 2 6.863631084074425 . . . . . . . . . . . bmse001298 5 stop_ save_