######################### # 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 bmse001280 _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 . . . . . . bmse001280 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 . . bmse001280 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 . . . bmse001280 1 2 . . . bmse001280 1 3 . . . bmse001280 1 4 . . . bmse001280 1 5 . . . bmse001280 1 6 . . . bmse001280 1 7 . . . bmse001280 1 8 . . . bmse001280 1 9 . . . bmse001280 1 10 . . . bmse001280 1 11 . . . bmse001280 1 12 . . . bmse001280 1 13 . . . bmse001280 1 14 . . . bmse001280 1 15 . . . bmse001280 1 16 . . . bmse001280 1 17 . . . bmse001280 1 18 . . . bmse001280 1 19 . . . bmse001280 1 20 . . . bmse001280 1 21 . . . bmse001280 1 22 . . . bmse001280 1 23 . . . bmse001280 1 24 . . . bmse001280 1 25 . . . bmse001280 1 26 . . . bmse001280 1 27 . . . bmse001280 1 28 . . . bmse001280 1 29 . . . bmse001280 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 . 0.95 . 'relative height' bmse001280 1 2 . 3.19 . 'relative height' bmse001280 1 3 . 6.43 . 'relative height' bmse001280 1 4 . 3.15 . 'relative height' bmse001280 1 5 . 4.05 . 'relative height' bmse001280 1 6 . 5.10 . 'relative height' bmse001280 1 7 . 3.97 . 'relative height' bmse001280 1 8 . 2.73 . 'relative height' bmse001280 1 9 . 2.10 . 'relative height' bmse001280 1 10 . 2.71 . 'relative height' bmse001280 1 11 . 4.86 . 'relative height' bmse001280 1 12 . 2.85 . 'relative height' bmse001280 1 13 . 1.26 . 'relative height' bmse001280 1 14 . 1.86 . 'relative height' bmse001280 1 15 . 1.35 . 'relative height' bmse001280 1 16 . 0.52 . 'relative height' bmse001280 1 17 . 0.51 . 'relative height' bmse001280 1 18 . 1.30 . 'relative height' bmse001280 1 19 . 1.92 . 'relative height' bmse001280 1 20 . 1.52 . 'relative height' bmse001280 1 21 . 0.81 . 'relative height' bmse001280 1 22 . 2.87 . 'relative height' bmse001280 1 23 . 0.95 . 'relative height' bmse001280 1 24 . 0.93 . 'relative height' bmse001280 1 25 . 1.36 . 'relative height' bmse001280 1 26 . 1.54 . 'relative height' bmse001280 1 27 . 5.41 . 'relative height' bmse001280 1 28 . 7.50 . 'relative height' bmse001280 1 29 . 0.53 . 'relative height' bmse001280 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 4.3226 . . . . . . . . . . . bmse001280 1 2 . 1 3.5889 . . . . . . . . . . . bmse001280 1 3 . 1 3.5754 . . . . . . . . . . . bmse001280 1 4 . 1 3.5619 . . . . . . . . . . . bmse001280 1 5 . 1 3.3632 . . . . . . . . . . . bmse001280 1 6 . 1 3.3601 . . . . . . . . . . . bmse001280 1 7 . 1 3.3570 . . . . . . . . . . . bmse001280 1 8 . 1 3.3537 . . . . . . . . . . . bmse001280 1 9 . 1 3.3470 . . . . . . . . . . . bmse001280 1 10 . 1 2.3103 . . . . . . . . . . . bmse001280 1 11 . 1 2.2954 . . . . . . . . . . . bmse001280 1 12 . 1 2.2802 . . . . . . . . . . . bmse001280 1 13 . 1 1.6327 . . . . . . . . . . . bmse001280 1 14 . 1 1.6185 . . . . . . . . . . . bmse001280 1 15 . 1 1.6042 . . . . . . . . . . . bmse001280 1 16 . 1 1.5894 . . . . . . . . . . . bmse001280 1 17 . 1 1.5817 . . . . . . . . . . . bmse001280 1 18 . 1 1.5672 . . . . . . . . . . . bmse001280 1 19 . 1 1.5536 . . . . . . . . . . . bmse001280 1 20 . 1 1.5402 . . . . . . . . . . . bmse001280 1 21 . 1 1.5264 . . . . . . . . . . . bmse001280 1 22 . 1 1.4907 . . . . . . . . . . . bmse001280 1 23 . 1 1.4441 . . . . . . . . . . . bmse001280 1 24 . 1 1.4363 . . . . . . . . . . . bmse001280 1 25 . 1 1.4204 . . . . . . . . . . . bmse001280 1 26 . 1 1.4021 . . . . . . . . . . . bmse001280 1 27 . 1 1.3552 . . . . . . . . . . . bmse001280 1 28 . 1 1.3388 . . . . . . . . . . . bmse001280 1 29 . 1 1.2648 . . . . . . . . . . . bmse001280 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 bmse001280 _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 . . . . . . bmse001280 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 . . bmse001280 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 . . . bmse001280 2 2 . . . bmse001280 2 3 . . . bmse001280 2 4 . . . bmse001280 2 5 . . . bmse001280 2 6 . . . bmse001280 2 7 . . . bmse001280 2 8 . . . bmse001280 2 9 . . . bmse001280 2 10 . . . bmse001280 2 11 . . . bmse001280 2 12 . . . bmse001280 2 13 . . . bmse001280 2 14 . . . bmse001280 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 . 0.18 . 'relative height' bmse001280 2 2 . 0.70 . 'relative height' bmse001280 2 3 . 0.51 . 'relative height' bmse001280 2 4 . 0.51 . 'relative height' bmse001280 2 5 . 0.45 . 'relative height' bmse001280 2 6 . 0.45 . 'relative height' bmse001280 2 7 . 0.57 . 'relative height' bmse001280 2 8 . 0.53 . 'relative height' bmse001280 2 9 . 0.55 . 'relative height' bmse001280 2 10 . 0.55 . 'relative height' bmse001280 2 11 . 0.54 . 'relative height' bmse001280 2 12 . 0.59 . 'relative height' bmse001280 2 13 . 0.96 . 'relative height' bmse001280 2 14 . 0.57 . 'relative height' bmse001280 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 . 1 176.9990 . . . . . . . . . . . bmse001280 2 2 . 1 74.4505 . . . . . . . . . . . bmse001280 2 3 . 1 62.4298 . . . . . . . . . . . bmse001280 2 4 . 1 34.3377 . . . . . . . . . . . bmse001280 2 5 . 1 33.4301 . . . . . . . . . . . bmse001280 2 6 . 1 33.3750 . . . . . . . . . . . bmse001280 2 7 . 1 32.5699 . . . . . . . . . . . bmse001280 2 8 . 1 29.6781 . . . . . . . . . . . bmse001280 2 9 . 1 29.6340 . . . . . . . . . . . bmse001280 2 10 . 1 29.4121 . . . . . . . . . . . bmse001280 2 11 . 1 29.2572 . . . . . . . . . . . bmse001280 2 12 . 1 25.8861 . . . . . . . . . . . bmse001280 2 13 . 1 25.8507 . . . . . . . . . . . bmse001280 2 14 . 1 25.1010 . . . . . . . . . . . bmse001280 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 . . . . 16 176.9990 1 . 1 1 1 BMET001280 C16 . . . bmse001280 2 2 1 . . . . 14 74.4505 1 . 1 1 1 BMET001280 C14 . . . bmse001280 2 3 1 . . . . 13 62.4298 1 . 1 1 1 BMET001280 C13 . . . bmse001280 2 4 1 . . . . 12 34.3377 1 . 1 1 1 BMET001280 C12 . . . bmse001280 2 7 1 . . . . 9 32.5699 1 . 1 1 1 BMET001280 C9 . . . bmse001280 2 14 1 . . . . 8 25.1010 1 . 1 1 1 BMET001280 C8 . . . bmse001280 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 bmse001280 _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 . . . . . . bmse001280 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 . . bmse001280 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 . . . bmse001280 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 . 15.00 . 'relative height' bmse001280 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 74.1532 . . . . . . . . . . . bmse001280 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 bmse001280 _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 . . . . . . bmse001280 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 . . bmse001280 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 . . . bmse001280 4 2 . . . bmse001280 4 3 . . . bmse001280 4 4 . . . bmse001280 4 5 . . . bmse001280 4 6 . . . bmse001280 4 7 . . . bmse001280 4 8 . . . bmse001280 4 9 . . . bmse001280 4 10 . . . bmse001280 4 11 . . . bmse001280 4 12 . . . bmse001280 4 13 . . . bmse001280 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 . 9.91 . 'relative height' bmse001280 4 2 . -12.91 . 'relative height' bmse001280 4 3 . -13.16 . 'relative height' bmse001280 4 4 . -8.04 . 'relative height' bmse001280 4 5 . -8.67 . 'relative height' bmse001280 4 6 . -10.08 . 'relative height' bmse001280 4 7 . -8.33 . 'relative height' bmse001280 4 8 . -9.91 . 'relative height' bmse001280 4 9 . -7.21 . 'relative height' bmse001280 4 10 . -12.40 . 'relative height' bmse001280 4 11 . -9.51 . 'relative height' bmse001280 4 12 . -14.84 . 'relative height' bmse001280 4 13 . -15.00 . 'relative height' bmse001280 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 74.4517 . . . . . . . . . . . bmse001280 4 2 . 1 62.4285 . . . . . . . . . . . bmse001280 4 3 . 1 34.3388 . . . . . . . . . . . bmse001280 4 4 . 1 33.4295 . . . . . . . . . . . bmse001280 4 5 . 1 33.3762 . . . . . . . . . . . bmse001280 4 6 . 1 32.5712 . . . . . . . . . . . bmse001280 4 7 . 1 29.6784 . . . . . . . . . . . bmse001280 4 8 . 1 29.6340 . . . . . . . . . . . bmse001280 4 9 . 1 29.4144 . . . . . . . . . . . bmse001280 4 10 . 1 29.2577 . . . . . . . . . . . bmse001280 4 11 . 1 25.8889 . . . . . . . . . . . bmse001280 4 12 . 1 25.8521 . . . . . . . . . . . bmse001280 4 13 . 1 25.1024 . . . . . . . . . . . bmse001280 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 bmse001280 _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' . . 165.00 ppm . . . . . . bmse001280 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001280 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 . . bmse001280 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 . . . bmse001280 5 2 . . . bmse001280 5 3 . . . bmse001280 5 4 . . . bmse001280 5 5 . . . bmse001280 5 6 . . . bmse001280 5 7 . . . bmse001280 5 8 . . . bmse001280 5 9 . . . bmse001280 5 10 . . . bmse001280 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 . 174502.36 . 'relative height' bmse001280 5 2 . 143209.59 . 'relative height' bmse001280 5 3 . 123863.27 . 'relative height' bmse001280 5 4 . 102490.44 . 'relative height' bmse001280 5 5 . 68759.99 . 'relative height' bmse001280 5 6 . 290414.16 . 'relative height' bmse001280 5 7 . 135568.12 . 'relative height' bmse001280 5 8 . 68977.66 . 'relative height' bmse001280 5 9 . 62443.85 . 'relative height' bmse001280 5 10 . 62465.89 . 'relative height' bmse001280 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 74.5421 . . . . . . . . . . . bmse001280 5 1 . 2 3.3524 . . . . . . . . . . . bmse001280 5 2 . 1 62.5932 . . . . . . . . . . . bmse001280 5 2 . 2 3.5700 . . . . . . . . . . . bmse001280 5 3 . 1 34.3747 . . . . . . . . . . . bmse001280 5 3 . 2 2.2916 . . . . . . . . . . . bmse001280 5 4 . 1 33.4310 . . . . . . . . . . . bmse001280 5 4 . 2 1.4925 . . . . . . . . . . . bmse001280 5 5 . 1 33.4310 . . . . . . . . . . . bmse001280 5 5 . 2 1.4148 . . . . . . . . . . . bmse001280 5 6 . 1 29.5218 . . . . . . . . . . . bmse001280 5 6 . 2 1.3339 . . . . . . . . . . . bmse001280 5 7 . 1 25.8372 . . . . . . . . . . . bmse001280 5 7 . 2 1.3495 . . . . . . . . . . . bmse001280 5 8 . 1 25.9270 . . . . . . . . . . . bmse001280 5 8 . 2 1.4894 . . . . . . . . . . . bmse001280 5 9 . 1 32.5324 . . . . . . . . . . . bmse001280 5 9 . 2 1.5609 . . . . . . . . . . . bmse001280 5 10 . 1 25.2081 . . . . . . . . . . . bmse001280 5 10 . 2 1.6231 . . . . . . . . . . . bmse001280 5 stop_ save_