######################### # 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 bmse001227 _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 . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 1 2 . . . bmse001227 1 3 . . . bmse001227 1 4 . . . bmse001227 1 5 . . . bmse001227 1 6 . . . bmse001227 1 7 . . . bmse001227 1 8 . . . bmse001227 1 9 . . . bmse001227 1 10 . . . bmse001227 1 11 . . . bmse001227 1 12 . . . bmse001227 1 13 . . . bmse001227 1 14 . . . bmse001227 1 15 . . . bmse001227 1 16 . . . bmse001227 1 17 . . . bmse001227 1 18 . . . bmse001227 1 19 . . . bmse001227 1 20 . . . bmse001227 1 21 . . . bmse001227 1 22 . . . bmse001227 1 23 . . . bmse001227 1 24 . . . bmse001227 1 25 . . . bmse001227 1 26 . . . bmse001227 1 27 . . . bmse001227 1 28 . . . bmse001227 1 29 . . . bmse001227 1 30 . . . bmse001227 1 31 . . . bmse001227 1 32 . . . bmse001227 1 33 . . . bmse001227 1 34 . . . bmse001227 1 35 . . . bmse001227 1 36 . . . bmse001227 1 37 . . . bmse001227 1 38 . . . bmse001227 1 39 . . . bmse001227 1 40 . . . bmse001227 1 41 . . . bmse001227 1 42 . . . bmse001227 1 43 . . . bmse001227 1 44 . . . bmse001227 1 45 . . . bmse001227 1 46 . . . bmse001227 1 47 . . . bmse001227 1 48 . . . bmse001227 1 49 . . . bmse001227 1 50 . . . bmse001227 1 51 . . . bmse001227 1 52 . . . bmse001227 1 53 . . . bmse001227 1 54 . . . bmse001227 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 . 1.05 . 'relative height' bmse001227 1 2 . 1.52 . 'relative height' bmse001227 1 3 . 0.42 . 'relative height' bmse001227 1 4 . 2.27 . 'relative height' bmse001227 1 5 . 0.26 . 'relative height' bmse001227 1 6 . 1.19 . 'relative height' bmse001227 1 7 . 0.37 . 'relative height' bmse001227 1 8 . 2.31 . 'relative height' bmse001227 1 9 . 0.93 . 'relative height' bmse001227 1 10 . 0.53 . 'relative height' bmse001227 1 11 . 1.13 . 'relative height' bmse001227 1 12 . 0.46 . 'relative height' bmse001227 1 13 . 0.85 . 'relative height' bmse001227 1 14 . 0.44 . 'relative height' bmse001227 1 15 . 0.30 . 'relative height' bmse001227 1 16 . 0.98 . 'relative height' bmse001227 1 17 . 0.20 . 'relative height' bmse001227 1 18 . 0.18 . 'relative height' bmse001227 1 19 . 1.12 . 'relative height' bmse001227 1 20 . 0.84 . 'relative height' bmse001227 1 21 . 0.85 . 'relative height' bmse001227 1 22 . 0.97 . 'relative height' bmse001227 1 23 . 0.97 . 'relative height' bmse001227 1 24 . 1.25 . 'relative height' bmse001227 1 25 . 1.29 . 'relative height' bmse001227 1 26 . 1.11 . 'relative height' bmse001227 1 27 . 1.11 . 'relative height' bmse001227 1 28 . 2.04 . 'relative height' bmse001227 1 29 . 2.05 . 'relative height' bmse001227 1 30 . 0.25 . 'relative height' bmse001227 1 31 . 0.26 . 'relative height' bmse001227 1 32 . 0.29 . 'relative height' bmse001227 1 33 . 0.40 . 'relative height' bmse001227 1 34 . 0.27 . 'relative height' bmse001227 1 35 . 0.48 . 'relative height' bmse001227 1 36 . 0.49 . 'relative height' bmse001227 1 37 . 0.29 . 'relative height' bmse001227 1 38 . 0.40 . 'relative height' bmse001227 1 39 . 0.28 . 'relative height' bmse001227 1 40 . 0.27 . 'relative height' bmse001227 1 41 . 0.25 . 'relative height' bmse001227 1 42 . 15.00 . 'relative height' bmse001227 1 43 . 0.47 . 'relative height' bmse001227 1 44 . 0.47 . 'relative height' bmse001227 1 45 . 0.44 . 'relative height' bmse001227 1 46 . 0.44 . 'relative height' bmse001227 1 47 . 0.77 . 'relative height' bmse001227 1 48 . 0.79 . 'relative height' bmse001227 1 49 . 0.79 . 'relative height' bmse001227 1 50 . 0.80 . 'relative height' bmse001227 1 51 . 1.71 . 'relative height' bmse001227 1 52 . 1.78 . 'relative height' bmse001227 1 53 . 1.04 . 'relative height' bmse001227 1 54 . 0.99 . 'relative height' bmse001227 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 7.4068 . . . . . . . . . . . bmse001227 1 2 . 1 7.4037 . . . . . . . . . . . bmse001227 1 3 . 1 7.4000 . . . . . . . . . . . bmse001227 1 4 . 1 7.3895 . . . . . . . . . . . bmse001227 1 5 . 1 7.3838 . . . . . . . . . . . bmse001227 1 6 . 1 7.3517 . . . . . . . . . . . bmse001227 1 7 . 1 7.3481 . . . . . . . . . . . bmse001227 1 8 . 1 7.3374 . . . . . . . . . . . bmse001227 1 9 . 1 7.3344 . . . . . . . . . . . bmse001227 1 10 . 1 7.3249 . . . . . . . . . . . bmse001227 1 11 . 1 7.3221 . . . . . . . . . . . bmse001227 1 12 . 1 7.2970 . . . . . . . . . . . bmse001227 1 13 . 1 7.2943 . . . . . . . . . . . bmse001227 1 14 . 1 7.2916 . . . . . . . . . . . bmse001227 1 15 . 1 7.2844 . . . . . . . . . . . bmse001227 1 16 . 1 7.2798 . . . . . . . . . . . bmse001227 1 17 . 1 7.2750 . . . . . . . . . . . bmse001227 1 18 . 1 7.2679 . . . . . . . . . . . bmse001227 1 19 . 1 7.2639 . . . . . . . . . . . bmse001227 1 20 . 1 6.7554 . . . . . . . . . . . bmse001227 1 21 . 1 6.7538 . . . . . . . . . . . bmse001227 1 22 . 1 6.7235 . . . . . . . . . . . bmse001227 1 23 . 1 6.7220 . . . . . . . . . . . bmse001227 1 24 . 1 6.2866 . . . . . . . . . . . bmse001227 1 25 . 1 6.2741 . . . . . . . . . . . bmse001227 1 26 . 1 6.2546 . . . . . . . . . . . bmse001227 1 27 . 1 6.2422 . . . . . . . . . . . bmse001227 1 28 . 1 5.2022 . . . . . . . . . . . bmse001227 1 29 . 1 5.1995 . . . . . . . . . . . bmse001227 1 30 . 1 5.0878 . . . . . . . . . . . bmse001227 1 31 . 1 5.0852 . . . . . . . . . . . bmse001227 1 32 . 1 5.0792 . . . . . . . . . . . bmse001227 1 33 . 1 5.0761 . . . . . . . . . . . bmse001227 1 34 . 1 5.0728 . . . . . . . . . . . bmse001227 1 35 . 1 5.0663 . . . . . . . . . . . bmse001227 1 36 . 1 5.0638 . . . . . . . . . . . bmse001227 1 37 . 1 5.0573 . . . . . . . . . . . bmse001227 1 38 . 1 5.0541 . . . . . . . . . . . bmse001227 1 39 . 1 5.0509 . . . . . . . . . . . bmse001227 1 40 . 1 5.0449 . . . . . . . . . . . bmse001227 1 41 . 1 5.0423 . . . . . . . . . . . bmse001227 1 42 . 1 3.7679 . . . . . . . . . . . bmse001227 1 43 . 1 2.6997 . . . . . . . . . . . bmse001227 1 44 . 1 2.6970 . . . . . . . . . . . bmse001227 1 45 . 1 2.6778 . . . . . . . . . . . bmse001227 1 46 . 1 2.6751 . . . . . . . . . . . bmse001227 1 47 . 1 2.6656 . . . . . . . . . . . bmse001227 1 48 . 1 2.6629 . . . . . . . . . . . bmse001227 1 49 . 1 2.6437 . . . . . . . . . . . bmse001227 1 50 . 1 2.6410 . . . . . . . . . . . bmse001227 1 51 . 1 2.5721 . . . . . . . . . . . bmse001227 1 52 . 1 2.5635 . . . . . . . . . . . bmse001227 1 53 . 1 2.5379 . . . . . . . . . . . bmse001227 1 54 . 1 2.5293 . . . . . . . . . . . bmse001227 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 bmse001227 _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 . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 2 2 . . . bmse001227 2 3 . . . bmse001227 2 4 . . . bmse001227 2 5 . . . bmse001227 2 6 . . . bmse001227 2 7 . . . bmse001227 2 8 . . . bmse001227 2 9 . . . bmse001227 2 10 . . . bmse001227 2 11 . . . bmse001227 2 12 . . . bmse001227 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 . 1.72 . 'relative height' bmse001227 2 2 . 1.93 . 'relative height' bmse001227 2 3 . 1.22 . 'relative height' bmse001227 2 4 . 3.85 . 'relative height' bmse001227 2 5 . 10.40 . 'relative height' bmse001227 2 6 . 4.70 . 'relative height' bmse001227 2 7 . 10.25 . 'relative height' bmse001227 2 8 . 3.11 . 'relative height' bmse001227 2 9 . 3.44 . 'relative height' bmse001227 2 10 . 4.75 . 'relative height' bmse001227 2 11 . 5.05 . 'relative height' bmse001227 2 12 . 3.31 . 'relative height' bmse001227 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 . 1 172.3164 . . . . . . . . . . . bmse001227 2 2 . 1 166.7673 . . . . . . . . . . . bmse001227 2 3 . 1 135.7202 . . . . . . . . . . . bmse001227 2 4 . 1 133.1392 . . . . . . . . . . . bmse001227 2 5 . 1 128.6845 . . . . . . . . . . . bmse001227 2 6 . 1 128.3508 . . . . . . . . . . . bmse001227 2 7 . 1 126.6967 . . . . . . . . . . . bmse001227 2 8 . 1 125.4533 . . . . . . . . . . . bmse001227 2 9 . 1 90.5417 . . . . . . . . . . . bmse001227 2 10 . 1 75.8808 . . . . . . . . . . . bmse001227 2 11 . 1 56.1220 . . . . . . . . . . . bmse001227 2 12 . 1 33.3075 . . . . . . . . . . . bmse001227 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 13 172.3164 1 . 1 1 1 BMET001227 C13 . . . bmse001227 2 2 1 . . . . 14 166.7673 1 . 1 1 1 BMET001227 C14 . . . bmse001227 2 3 1 . . . . 11 135.7202 1 . 1 1 1 BMET001227 C11 . . . bmse001227 2 4 1 . . . . 7 133.1392 1 . 1 1 1 BMET001227 C7 . . . bmse001227 2 5 1 . . . . 3 128.6845 1 . 1 1 1 BMET001227 C3 . . . bmse001227 2 6 1 . . . . 2 128.3508 1 . 1 1 1 BMET001227 C2 . . . bmse001227 2 7 1 . . . . 5 126.6967 1 . 1 1 1 BMET001227 C5 . . . bmse001227 2 8 1 . . . . 8 125.4533 1 . 1 1 1 BMET001227 C8 . . . bmse001227 2 9 1 . . . . 10 90.5417 1 . 1 1 1 BMET001227 C10 . . . bmse001227 2 10 1 . . . . 12 75.8808 1 . 1 1 1 BMET001227 C12 . . . bmse001227 2 11 1 . . . . 1 56.1220 1 . 1 1 1 BMET001227 C1 . . . bmse001227 2 12 1 . . . . 9 33.3075 1 . 1 1 1 BMET001227 C9 . . . bmse001227 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 bmse001227 _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 . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 3 2 . . . bmse001227 3 3 . . . bmse001227 3 4 . . . bmse001227 3 5 . . . bmse001227 3 6 . . . bmse001227 3 7 . . . bmse001227 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 . 4.46 . 'relative height' bmse001227 3 2 . 12.08 . 'relative height' bmse001227 3 3 . 5.09 . 'relative height' bmse001227 3 4 . 15.00 . 'relative height' bmse001227 3 5 . 7.35 . 'relative height' bmse001227 3 6 . 7.23 . 'relative height' bmse001227 3 7 . 6.04 . 'relative height' bmse001227 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 . 1 133.1405 . . . . . . . . . . . bmse001227 3 2 . 1 128.6821 . . . . . . . . . . . bmse001227 3 3 . 1 128.3494 . . . . . . . . . . . bmse001227 3 4 . 1 126.6947 . . . . . . . . . . . bmse001227 3 5 . 1 125.4517 . . . . . . . . . . . bmse001227 3 6 . 1 90.5405 . . . . . . . . . . . bmse001227 3 7 . 1 75.8778 . . . . . . . . . . . bmse001227 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 bmse001227 _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 . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 4 2 . . . bmse001227 4 3 . . . bmse001227 4 4 . . . bmse001227 4 5 . . . bmse001227 4 6 . . . bmse001227 4 7 . . . bmse001227 4 8 . . . bmse001227 4 9 . . . bmse001227 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 . 3.52 . 'relative height' bmse001227 4 2 . 10.61 . 'relative height' bmse001227 4 3 . 4.49 . 'relative height' bmse001227 4 4 . 15.00 . 'relative height' bmse001227 4 5 . 7.83 . 'relative height' bmse001227 4 6 . 7.48 . 'relative height' bmse001227 4 7 . 5.99 . 'relative height' bmse001227 4 8 . 5.80 . 'relative height' bmse001227 4 9 . -7.77 . 'relative height' bmse001227 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 . 1 133.1938 . . . . . . . . . . . bmse001227 4 2 . 1 128.7359 . . . . . . . . . . . bmse001227 4 3 . 1 128.4031 . . . . . . . . . . . bmse001227 4 4 . 1 126.7487 . . . . . . . . . . . bmse001227 4 5 . 1 125.5057 . . . . . . . . . . . bmse001227 4 6 . 1 90.5944 . . . . . . . . . . . bmse001227 4 7 . 1 75.9317 . . . . . . . . . . . bmse001227 4 8 . 1 56.1730 . . . . . . . . . . . bmse001227 4 9 . 1 33.3601 . . . . . . . . . . . bmse001227 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 bmse001227 _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 . . . . . . bmse001227 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 5 2 . . . bmse001227 5 3 . . . bmse001227 5 4 . . . bmse001227 5 5 . . . bmse001227 5 6 . . . bmse001227 5 7 . . . bmse001227 5 8 . . . bmse001227 5 9 . . . bmse001227 5 10 . . . bmse001227 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 . 69377.48 . 'relative height' bmse001227 5 2 . 212233.03 . 'relative height' bmse001227 5 3 . 120243.04 . 'relative height' bmse001227 5 4 . 211664.16 . 'relative height' bmse001227 5 5 . 74490.60 . 'relative height' bmse001227 5 6 . 161878.96 . 'relative height' bmse001227 5 7 . 98031.71 . 'relative height' bmse001227 5 8 . 565410.54 . 'relative height' bmse001227 5 9 . 86506.27 . 'relative height' bmse001227 5 10 . 85503.66 . 'relative height' bmse001227 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 . 1 133.0819 . . . . . . . . . . . bmse001227 5 1 . 2 6.7377 . . . . . . . . . . . bmse001227 5 2 . 1 128.6477 . . . . . . . . . . . bmse001227 5 2 . 2 7.3339 . . . . . . . . . . . bmse001227 5 3 . 1 128.2597 . . . . . . . . . . . bmse001227 5 3 . 2 7.2792 . . . . . . . . . . . bmse001227 5 4 . 1 126.4860 . . . . . . . . . . . bmse001227 5 4 . 2 7.3917 . . . . . . . . . . . bmse001227 5 5 . 1 125.4883 . . . . . . . . . . . bmse001227 5 5 . 2 6.2662 . . . . . . . . . . . bmse001227 5 6 . 1 90.5463 . . . . . . . . . . . bmse001227 5 6 . 2 5.1931 . . . . . . . . . . . bmse001227 5 7 . 1 75.8768 . . . . . . . . . . . bmse001227 5 7 . 2 5.0540 . . . . . . . . . . . bmse001227 5 8 . 1 56.0224 . . . . . . . . . . . bmse001227 5 8 . 2 3.7623 . . . . . . . . . . . bmse001227 5 9 . 1 33.2593 . . . . . . . . . . . bmse001227 5 9 . 2 2.5634 . . . . . . . . . . . bmse001227 5 10 . 1 33.2593 . . . . . . . . . . . bmse001227 5 10 . 2 2.6628 . . . . . . . . . . . bmse001227 5 stop_ save_