######################### # 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 bmse001265 _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 . . . . . . bmse001265 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 . . bmse001265 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 . . . bmse001265 1 2 . . . bmse001265 1 3 . . . bmse001265 1 4 . . . bmse001265 1 5 . . . bmse001265 1 6 . . . bmse001265 1 7 . . . bmse001265 1 8 . . . bmse001265 1 9 . . . bmse001265 1 10 . . . bmse001265 1 11 . . . bmse001265 1 12 . . . bmse001265 1 13 . . . bmse001265 1 14 . . . bmse001265 1 15 . . . bmse001265 1 16 . . . bmse001265 1 17 . . . bmse001265 1 18 . . . bmse001265 1 19 . . . bmse001265 1 20 . . . bmse001265 1 21 . . . bmse001265 1 22 . . . bmse001265 1 23 . . . bmse001265 1 24 . . . bmse001265 1 25 . . . bmse001265 1 26 . . . bmse001265 1 27 . . . bmse001265 1 28 . . . bmse001265 1 29 . . . bmse001265 1 30 . . . bmse001265 1 31 . . . bmse001265 1 32 . . . bmse001265 1 33 . . . bmse001265 1 34 . . . bmse001265 1 35 . . . bmse001265 1 36 . . . bmse001265 1 37 . . . bmse001265 1 38 . . . bmse001265 1 39 . . . bmse001265 1 40 . . . bmse001265 1 41 . . . bmse001265 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 . 2.23 . 'relative height' bmse001265 1 2 . 3.04 . 'relative height' bmse001265 1 3 . 3.14 . 'relative height' bmse001265 1 4 . 1.81 . 'relative height' bmse001265 1 5 . 1.84 . 'relative height' bmse001265 1 6 . 1.84 . 'relative height' bmse001265 1 7 . 1.35 . 'relative height' bmse001265 1 8 . 1.37 . 'relative height' bmse001265 1 9 . 1.37 . 'relative height' bmse001265 1 10 . 0.33 . 'relative height' bmse001265 1 11 . 0.67 . 'relative height' bmse001265 1 12 . 0.34 . 'relative height' bmse001265 1 13 . 0.38 . 'relative height' bmse001265 1 14 . 0.24 . 'relative height' bmse001265 1 15 . 0.44 . 'relative height' bmse001265 1 16 . 0.39 . 'relative height' bmse001265 1 17 . 0.38 . 'relative height' bmse001265 1 18 . 1.12 . 'relative height' bmse001265 1 19 . 15.00 . 'relative height' bmse001265 1 20 . 6.56 . 'relative height' bmse001265 1 21 . 0.45 . 'relative height' bmse001265 1 22 . 0.26 . 'relative height' bmse001265 1 23 . 0.43 . 'relative height' bmse001265 1 24 . 0.29 . 'relative height' bmse001265 1 25 . 0.73 . 'relative height' bmse001265 1 26 . 0.32 . 'relative height' bmse001265 1 27 . 0.37 . 'relative height' bmse001265 1 28 . 0.60 . 'relative height' bmse001265 1 29 . 1.36 . 'relative height' bmse001265 1 30 . 1.59 . 'relative height' bmse001265 1 31 . 0.91 . 'relative height' bmse001265 1 32 . 1.50 . 'relative height' bmse001265 1 33 . 1.45 . 'relative height' bmse001265 1 34 . 0.70 . 'relative height' bmse001265 1 35 . 1.29 . 'relative height' bmse001265 1 36 . 1.84 . 'relative height' bmse001265 1 37 . 1.84 . 'relative height' bmse001265 1 38 . 1.90 . 'relative height' bmse001265 1 39 . 1.45 . 'relative height' bmse001265 1 40 . 3.82 . 'relative height' bmse001265 1 41 . 3.77 . 'relative height' bmse001265 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 6.7468 . . . . . . . . . . . bmse001265 1 2 . 1 6.7310 . . . . . . . . . . . bmse001265 1 3 . 1 6.6802 . . . . . . . . . . . bmse001265 1 4 . 1 6.6446 . . . . . . . . . . . bmse001265 1 5 . 1 6.6433 . . . . . . . . . . . bmse001265 1 6 . 1 6.6421 . . . . . . . . . . . bmse001265 1 7 . 1 6.6288 . . . . . . . . . . . bmse001265 1 8 . 1 6.6276 . . . . . . . . . . . bmse001265 1 9 . 1 6.6264 . . . . . . . . . . . bmse001265 1 10 . 1 5.9642 . . . . . . . . . . . bmse001265 1 11 . 1 5.9508 . . . . . . . . . . . bmse001265 1 12 . 1 5.9482 . . . . . . . . . . . bmse001265 1 13 . 1 5.9440 . . . . . . . . . . . bmse001265 1 14 . 1 5.9413 . . . . . . . . . . . bmse001265 1 15 . 1 5.9373 . . . . . . . . . . . bmse001265 1 16 . 1 5.9344 . . . . . . . . . . . bmse001265 1 17 . 1 5.9334 . . . . . . . . . . . bmse001265 1 18 . 1 5.9305 . . . . . . . . . . . bmse001265 1 19 . 1 5.9201 . . . . . . . . . . . bmse001265 1 20 . 1 5.9175 . . . . . . . . . . . bmse001265 1 21 . 1 5.9103 . . . . . . . . . . . bmse001265 1 22 . 1 5.9076 . . . . . . . . . . . bmse001265 1 23 . 1 5.9035 . . . . . . . . . . . bmse001265 1 24 . 1 5.9007 . . . . . . . . . . . bmse001265 1 25 . 1 5.8967 . . . . . . . . . . . bmse001265 1 26 . 1 5.8940 . . . . . . . . . . . bmse001265 1 27 . 1 5.8833 . . . . . . . . . . . bmse001265 1 28 . 1 5.0856 . . . . . . . . . . . bmse001265 1 29 . 1 5.0824 . . . . . . . . . . . bmse001265 1 30 . 1 5.0792 . . . . . . . . . . . bmse001265 1 31 . 1 5.0761 . . . . . . . . . . . bmse001265 1 32 . 1 5.0603 . . . . . . . . . . . bmse001265 1 33 . 1 5.0576 . . . . . . . . . . . bmse001265 1 34 . 1 5.0521 . . . . . . . . . . . bmse001265 1 35 . 1 5.0484 . . . . . . . . . . . bmse001265 1 36 . 1 5.0451 . . . . . . . . . . . bmse001265 1 37 . 1 5.0419 . . . . . . . . . . . bmse001265 1 38 . 1 5.0406 . . . . . . . . . . . bmse001265 1 39 . 1 5.0380 . . . . . . . . . . . bmse001265 1 40 . 1 3.3059 . . . . . . . . . . . bmse001265 1 41 . 1 3.2925 . . . . . . . . . . . bmse001265 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 bmse001265 _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 . . . . . . bmse001265 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 . . bmse001265 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 . . . bmse001265 2 2 . . . bmse001265 2 3 . . . bmse001265 2 4 . . . bmse001265 2 5 . . . bmse001265 2 6 . . . bmse001265 2 7 . . . bmse001265 2 8 . . . bmse001265 2 9 . . . bmse001265 2 10 . . . bmse001265 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.16 . 'relative height' bmse001265 2 2 . 1.28 . 'relative height' bmse001265 2 3 . 2.89 . 'relative height' bmse001265 2 4 . 1.50 . 'relative height' bmse001265 2 5 . 3.70 . 'relative height' bmse001265 2 6 . 3.63 . 'relative height' bmse001265 2 7 . 3.72 . 'relative height' bmse001265 2 8 . 3.24 . 'relative height' bmse001265 2 9 . 3.56 . 'relative height' bmse001265 2 10 . 3.49 . 'relative height' bmse001265 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 . 1 147.5768 . . . . . . . . . . . bmse001265 2 2 . 1 145.7649 . . . . . . . . . . . bmse001265 2 3 . 1 137.5707 . . . . . . . . . . . bmse001265 2 4 . 1 133.8209 . . . . . . . . . . . bmse001265 2 5 . 1 121.2650 . . . . . . . . . . . bmse001265 2 6 . 1 115.6642 . . . . . . . . . . . bmse001265 2 7 . 1 109.0633 . . . . . . . . . . . bmse001265 2 8 . 1 108.1325 . . . . . . . . . . . bmse001265 2 9 . 1 100.7730 . . . . . . . . . . . bmse001265 2 10 . 1 39.8826 . . . . . . . . . . . bmse001265 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 . . . . 9 147.5768 1 . 1 1 1 BMET001265 C9 . . . bmse001265 2 2 1 . . . . 10 145.7649 1 . 1 1 1 BMET001265 C10 . . . bmse001265 2 3 1 . . . . 2 137.5707 1 . 1 1 1 BMET001265 C2 . . . bmse001265 2 4 1 . . . . 8 133.8209 1 . 1 1 1 BMET001265 C8 . . . bmse001265 2 5 1 . . . . 4 121.2650 1 . 1 1 1 BMET001265 C4 . . . bmse001265 2 6 1 . . . . 1 115.6642 1 . 1 1 1 BMET001265 C1 . . . bmse001265 2 7 1 . . . . 6 109.0633 1 . 1 1 1 BMET001265 C6 . . . bmse001265 2 8 1 . . . . 5 108.1325 1 . 1 1 1 BMET001265 C5 . . . bmse001265 2 9 1 . . . . 7 100.7730 1 . 1 1 1 BMET001265 C7 . . . bmse001265 2 10 1 . . . . 3 39.8826 1 . 1 1 1 BMET001265 C3 . . . bmse001265 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 bmse001265 _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 . . . . . . bmse001265 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 . . bmse001265 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 . . . bmse001265 3 2 . . . bmse001265 3 3 . . . bmse001265 3 4 . . . bmse001265 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 . 8.78 . 'relative height' bmse001265 3 2 . 15.00 . 'relative height' bmse001265 3 3 . 14.33 . 'relative height' bmse001265 3 4 . 14.93 . 'relative height' bmse001265 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 . 1 137.5206 . . . . . . . . . . . bmse001265 3 2 . 1 121.2136 . . . . . . . . . . . bmse001265 3 3 . 1 109.0126 . . . . . . . . . . . bmse001265 3 4 . 1 108.0814 . . . . . . . . . . . bmse001265 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 bmse001265 _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 . . . . . . bmse001265 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 . . bmse001265 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 . . . bmse001265 4 2 . . . bmse001265 4 3 . . . bmse001265 4 4 . . . bmse001265 4 5 . . . bmse001265 4 6 . . . bmse001265 4 7 . . . bmse001265 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 . 5.70 . 'relative height' bmse001265 4 2 . 11.20 . 'relative height' bmse001265 4 3 . -13.63 . 'relative height' bmse001265 4 4 . 14.90 . 'relative height' bmse001265 4 5 . 15.00 . 'relative height' bmse001265 4 6 . -11.69 . 'relative height' bmse001265 4 7 . -13.52 . 'relative height' bmse001265 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 . 1 137.5804 . . . . . . . . . . . bmse001265 4 2 . 1 121.2747 . . . . . . . . . . . bmse001265 4 3 . 1 115.6738 . . . . . . . . . . . bmse001265 4 4 . 1 109.0755 . . . . . . . . . . . bmse001265 4 5 . 1 108.1434 . . . . . . . . . . . bmse001265 4 6 . 1 100.7860 . . . . . . . . . . . bmse001265 4 7 . 1 39.8948 . . . . . . . . . . . bmse001265 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 bmse001265 _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 . . . . . . bmse001265 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001265 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 . . bmse001265 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 . . . bmse001265 5 2 . . . bmse001265 5 3 . . . bmse001265 5 4 . . . bmse001265 5 5 . . . bmse001265 5 6 . . . bmse001265 5 7 . . . bmse001265 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 . 24512.68 . 'relative height' bmse001265 5 2 . 84838.55 . 'relative height' bmse001265 5 3 . 101926.66 . 'relative height' bmse001265 5 4 . 145085.05 . 'relative height' bmse001265 5 5 . 87504.50 . 'relative height' bmse001265 5 6 . 310034.94 . 'relative height' bmse001265 5 7 . 201500.29 . 'relative height' bmse001265 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 . 1 137.4495 . . . . . . . . . . . bmse001265 5 1 . 2 5.9254 . . . . . . . . . . . bmse001265 5 2 . 1 121.1788 . . . . . . . . . . . bmse001265 5 2 . 2 6.6405 . . . . . . . . . . . bmse001265 5 3 . 1 115.5976 . . . . . . . . . . . bmse001265 5 3 . 2 5.0597 . . . . . . . . . . . bmse001265 5 4 . 1 108.9460 . . . . . . . . . . . bmse001265 5 4 . 2 6.6877 . . . . . . . . . . . bmse001265 5 5 . 1 108.0013 . . . . . . . . . . . bmse001265 5 5 . 2 6.7412 . . . . . . . . . . . bmse001265 5 6 . 1 100.7887 . . . . . . . . . . . bmse001265 5 6 . 2 5.9259 . . . . . . . . . . . bmse001265 5 7 . 1 39.8428 . . . . . . . . . . . bmse001265 5 7 . 2 3.3059 . . . . . . . . . . . bmse001265 5 stop_ save_