######################### # 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 bmse001334 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001334 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 . . bmse001334 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 . . . bmse001334 1 2 . . . bmse001334 1 3 . . . bmse001334 1 4 . . . bmse001334 1 5 . . . bmse001334 1 6 . . . bmse001334 1 7 . . . bmse001334 1 8 . . . bmse001334 1 9 . . . bmse001334 1 10 . . . bmse001334 1 11 . . . bmse001334 1 12 . . . bmse001334 1 13 . . . bmse001334 1 14 . . . bmse001334 1 15 . . . bmse001334 1 16 . . . bmse001334 1 17 . . . bmse001334 1 18 . . . bmse001334 1 19 . . . bmse001334 1 20 . . . bmse001334 1 21 . . . bmse001334 1 22 . . . bmse001334 1 23 . . . bmse001334 1 24 . . . bmse001334 1 25 . . . bmse001334 1 26 . . . bmse001334 1 27 . . . bmse001334 1 28 . . . bmse001334 1 29 . . . bmse001334 1 30 . . . bmse001334 1 31 . . . bmse001334 1 32 . . . bmse001334 1 33 . . . bmse001334 1 34 . . . bmse001334 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 . 1.728349 . 'relative height' bmse001334 1 2 . 1.603608 . 'relative height' bmse001334 1 3 . 1.863554 . 'relative height' bmse001334 1 4 . 5.539133 . 'relative height' bmse001334 1 5 . 5.549634 . 'relative height' bmse001334 1 6 . 7.155778 . 'relative height' bmse001334 1 7 . 6.988708 . 'relative height' bmse001334 1 8 . 6.57715 . 'relative height' bmse001334 1 9 . 0.2269849 . 'relative height' bmse001334 1 10 . 0.2204487 . 'relative height' bmse001334 1 11 . 0.2261204 . 'relative height' bmse001334 1 12 . 6.451363 . 'relative height' bmse001334 1 13 . 0.3175998 . 'relative height' bmse001334 1 14 . 0.3249155 . 'relative height' bmse001334 1 15 . 0.3688925 . 'relative height' bmse001334 1 16 . 0.3417971 . 'relative height' bmse001334 1 17 . 0.1243007 . 'relative height' bmse001334 1 18 . 0.2361424 . 'relative height' bmse001334 1 19 . 0.3099594 . 'relative height' bmse001334 1 20 . 0.2102441 . 'relative height' bmse001334 1 21 . 0.4733986 . 'relative height' bmse001334 1 22 . 0.6787558 . 'relative height' bmse001334 1 23 . 0.2923367 . 'relative height' bmse001334 1 24 . 0.6123932 . 'relative height' bmse001334 1 25 . 0.3763955 . 'relative height' bmse001334 1 26 . 0.29078 . 'relative height' bmse001334 1 27 . 0.4126286 . 'relative height' bmse001334 1 28 . 0.2601967 . 'relative height' bmse001334 1 29 . 0.1635286 . 'relative height' bmse001334 1 30 . 0.2387649 . 'relative height' bmse001334 1 31 . 0.1590243 . 'relative height' bmse001334 1 32 . 2.331651 . 'relative height' bmse001334 1 33 . 1.396443 . 'relative height' bmse001334 1 34 . 1.332151 . 'relative height' bmse001334 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 6.731749 . . . . . . . . . . . bmse001334 1 2 . 1 6.66845 . . . . . . . . . . . bmse001334 1 3 . 1 4.02403 . . . . . . . . . . . bmse001334 1 4 . 1 3.815444 . . . . . . . . . . . bmse001334 1 5 . 1 3.800072 . . . . . . . . . . . bmse001334 1 6 . 1 3.724362 . . . . . . . . . . . bmse001334 1 7 . 1 3.719579 . . . . . . . . . . . bmse001334 1 8 . 1 3.404758 . . . . . . . . . . . bmse001334 1 9 . 1 3.397749 . . . . . . . . . . . bmse001334 1 10 . 1 3.396582 . . . . . . . . . . . bmse001334 1 11 . 1 3.395451 . . . . . . . . . . . bmse001334 1 12 . 1 3.385615 . . . . . . . . . . . bmse001334 1 13 . 1 2.722355 . . . . . . . . . . . bmse001334 1 14 . 1 2.718542 . . . . . . . . . . . bmse001334 1 15 . 1 2.694656 . . . . . . . . . . . bmse001334 1 16 . 1 2.691145 . . . . . . . . . . . bmse001334 1 17 . 1 2.511436 . . . . . . . . . . . bmse001334 1 18 . 1 2.507858 . . . . . . . . . . . bmse001334 1 19 . 1 2.504246 . . . . . . . . . . . bmse001334 1 20 . 1 2.500629 . . . . . . . . . . . bmse001334 1 21 . 1 2.387279 . . . . . . . . . . . bmse001334 1 22 . 1 2.360666 . . . . . . . . . . . bmse001334 1 23 . 1 2.296699 . . . . . . . . . . . bmse001334 1 24 . 1 2.286714 . . . . . . . . . . . bmse001334 1 25 . 1 2.280544 . . . . . . . . . . . bmse001334 1 26 . 1 2.268878 . . . . . . . . . . . bmse001334 1 27 . 1 2.260114 . . . . . . . . . . . bmse001334 1 28 . 1 2.25274 . . . . . . . . . . . bmse001334 1 29 . 1 1.692311 . . . . . . . . . . . bmse001334 1 30 . 1 1.678692 . . . . . . . . . . . bmse001334 1 31 . 1 1.664704 . . . . . . . . . . . bmse001334 1 32 . 1 1.117715 . . . . . . . . . . . bmse001334 1 33 . 1 0.709302 . . . . . . . . . . . bmse001334 1 34 . 1 0.694962 . . . . . . . . . . . bmse001334 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 bmse001334 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001334 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 . . bmse001334 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 . . . bmse001334 2 2 . . . bmse001334 2 3 . . . bmse001334 2 4 . . . bmse001334 2 5 . . . bmse001334 2 6 . . . bmse001334 2 7 . . . bmse001334 2 8 . . . bmse001334 2 9 . . . bmse001334 2 10 . . . bmse001334 2 11 . . . bmse001334 2 12 . . . bmse001334 2 13 . . . bmse001334 2 14 . . . bmse001334 2 15 . . . bmse001334 2 16 . . . bmse001334 2 17 . . . bmse001334 2 18 . . . bmse001334 2 19 . . . bmse001334 2 20 . . . bmse001334 2 21 . . . bmse001334 2 22 . . . bmse001334 2 23 . . . bmse001334 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 . 0.4716639 . 'relative height' bmse001334 2 2 . 0.4548957 . 'relative height' bmse001334 2 3 . 0.4622104 . 'relative height' bmse001334 2 4 . 0.4399936 . 'relative height' bmse001334 2 5 . 0.4947849 . 'relative height' bmse001334 2 6 . 0.4360587 . 'relative height' bmse001334 2 7 . 0.4891063 . 'relative height' bmse001334 2 8 . 0.4586409 . 'relative height' bmse001334 2 9 . 0.4914638 . 'relative height' bmse001334 2 10 . 0.5079689 . 'relative height' bmse001334 2 11 . 0.5130023 . 'relative height' bmse001334 2 12 . 0.5701536 . 'relative height' bmse001334 2 13 . 0.9070406 . 'relative height' bmse001334 2 14 . 0.9626098 . 'relative height' bmse001334 2 15 . 0.8944452 . 'relative height' bmse001334 2 16 . 1.620464 . 'relative height' bmse001334 2 17 . 0.9575089 . 'relative height' bmse001334 2 18 . 0.9379983 . 'relative height' bmse001334 2 19 . 0.4302953 . 'relative height' bmse001334 2 20 . 0.6228555 . 'relative height' bmse001334 2 21 . 0.4348844 . 'relative height' bmse001334 2 22 . 0.4686343 . 'relative height' bmse001334 2 23 . 0.7409479 . 'relative height' bmse001334 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 . 1 151.253189 . . . . . . . . . . . bmse001334 2 2 . 1 151.181671 . . . . . . . . . . . bmse001334 2 3 . 1 151.011856 . . . . . . . . . . . bmse001334 2 4 . 1 150.611115 . . . . . . . . . . . bmse001334 2 5 . 1 139.350113 . . . . . . . . . . . bmse001334 2 6 . 1 139.283325 . . . . . . . . . . . bmse001334 2 7 . 1 134.553482 . . . . . . . . . . . bmse001334 2 8 . 1 133.793777 . . . . . . . . . . . bmse001334 2 9 . 1 122.778305 . . . . . . . . . . . bmse001334 2 10 . 1 122.755936 . . . . . . . . . . . bmse001334 2 11 . 1 111.239944 . . . . . . . . . . . bmse001334 2 12 . 1 110.538445 . . . . . . . . . . . bmse001334 2 13 . 1 70.959846 . . . . . . . . . . . bmse001334 2 14 . 1 60.390003 . . . . . . . . . . . bmse001334 2 15 . 1 60.309769 . . . . . . . . . . . bmse001334 2 16 . 1 60.051487 . . . . . . . . . . . bmse001334 2 17 . 1 55.662544 . . . . . . . . . . . bmse001334 2 18 . 1 55.513142 . . . . . . . . . . . bmse001334 2 19 . 1 41.098125 . . . . . . . . . . . bmse001334 2 20 . 1 40.561806 . . . . . . . . . . . bmse001334 2 21 . 1 34.132286 . . . . . . . . . . . bmse001334 2 22 . 1 30.059704 . . . . . . . . . . . bmse001334 2 23 . 1 15.608748 . . . . . . . . . . . bmse001334 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 13 1 . . . . 24 70.959846 1 . 1 1 1 BMET001334 C24 . . . bmse001334 2 19 1 . . . . 12 41.098125 1 . 1 1 1 BMET001334 C12 . . . bmse001334 2 20 1 . . . . 13 40.561806 1 . 1 1 1 BMET001334 C13 . . . bmse001334 2 21 1 . . . . 9 34.132286 1 . 1 1 1 BMET001334 C9 . . . bmse001334 2 22 1 . . . . 2 30.059704 1 . 1 1 1 BMET001334 C2 . . . bmse001334 2 23 1 . . . . 1 15.608748 1 . 1 1 1 BMET001334 C1 . . . bmse001334 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 bmse001334 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001334 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 . . bmse001334 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 . . . bmse001334 3 2 . . . bmse001334 3 3 . . . bmse001334 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 . 14.39422 . 'relative height' bmse001334 3 2 . 15.0 . 'relative height' bmse001334 3 3 . 14.4478 . 'relative height' bmse001334 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 . 1 110.98439 . . . . . . . . . . . bmse001334 3 2 . 1 110.282516 . . . . . . . . . . . bmse001334 3 3 . 1 40.306915 . . . . . . . . . . . bmse001334 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 bmse001334 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001334 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 . . bmse001334 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 . . . bmse001334 4 2 . . . bmse001334 4 3 . . . bmse001334 4 4 . . . bmse001334 4 5 . . . bmse001334 4 6 . . . bmse001334 4 7 . . . bmse001334 4 8 . . . bmse001334 4 9 . . . bmse001334 4 10 . . . bmse001334 4 11 . . . bmse001334 4 12 . . . bmse001334 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 . 3.190753 . 'relative height' bmse001334 4 2 . 3.265559 . 'relative height' bmse001334 4 3 . 10.00769 . 'relative height' bmse001334 4 4 . 9.146111 . 'relative height' bmse001334 4 5 . 15.0 . 'relative height' bmse001334 4 6 . 12.71301 . 'relative height' bmse001334 4 7 . 7.826357 . 'relative height' bmse001334 4 8 . -2.840828 . 'relative height' bmse001334 4 9 . 3.023535 . 'relative height' bmse001334 4 10 . -2.853736 . 'relative height' bmse001334 4 11 . 2.863468 . 'relative height' bmse001334 4 12 . 4.548761 . 'relative height' bmse001334 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 . 1 110.9851 . . . . . . . . . . . bmse001334 4 2 . 1 110.283417 . . . . . . . . . . . bmse001334 4 3 . 1 60.133324 . . . . . . . . . . . bmse001334 4 4 . 1 60.054199 . . . . . . . . . . . bmse001334 4 5 . 1 59.796711 . . . . . . . . . . . bmse001334 4 6 . 1 55.406776 . . . . . . . . . . . bmse001334 4 7 . 1 55.25972 . . . . . . . . . . . bmse001334 4 8 . 1 40.843868 . . . . . . . . . . . bmse001334 4 9 . 1 40.306557 . . . . . . . . . . . bmse001334 4 10 . 1 33.877914 . . . . . . . . . . . bmse001334 4 11 . 1 29.805389 . . . . . . . . . . . bmse001334 4 12 . 1 15.355555 . . . . . . . . . . . bmse001334 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 bmse001334 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001334 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001334 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 . . bmse001334 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 . . . bmse001334 5 2 . . . bmse001334 5 3 . . . bmse001334 5 4 . . . bmse001334 5 5 . . . bmse001334 5 6 . . . bmse001334 5 7 . . . bmse001334 5 8 . . . bmse001334 5 9 . . . bmse001334 5 10 . . . bmse001334 5 11 . . . bmse001334 5 12 . . . bmse001334 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 . 370465.1875 . 'relative height' bmse001334 5 2 . 358341.59375 . 'relative height' bmse001334 5 3 . 2497667.328125 . 'relative height' bmse001334 5 4 . 1790015.609375 . 'relative height' bmse001334 5 5 . 2023673.140625 . 'relative height' bmse001334 5 6 . 229347.28125 . 'relative height' bmse001334 5 7 . 221873.7265625 . 'relative height' bmse001334 5 8 . 205265.0703125 . 'relative height' bmse001334 5 9 . 178996.1796875 . 'relative height' bmse001334 5 10 . 180077.21875 . 'relative height' bmse001334 5 11 . 729250.46875 . 'relative height' bmse001334 5 12 . 520777.671875 . 'relative height' bmse001334 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 . 1 111.01234179455774 . . . . . . . . . . . bmse001334 5 1 . 2 6.726493239816204 . . . . . . . . . . . bmse001334 5 2 . 1 110.3064672808237 . . . . . . . . . . . bmse001334 5 2 . 2 6.663019998417393 . . . . . . . . . . . bmse001334 5 3 . 1 60.04960962991029 . . . . . . . . . . . bmse001334 5 3 . 2 3.712314648675363 . . . . . . . . . . . bmse001334 5 4 . 1 59.72784346980361 . . . . . . . . . . . bmse001334 5 4 . 2 3.3883714446284654 . . . . . . . . . . . bmse001334 5 5 . 1 55.42422107837668 . . . . . . . . . . . bmse001334 5 5 . 2 3.797954806067071 . . . . . . . . . . . bmse001334 5 6 . 1 40.809077742261216 . . . . . . . . . . . bmse001334 5 6 . 2 2.2762222533437013 . . . . . . . . . . . bmse001334 5 7 . 1 40.809077742261216 . . . . . . . . . . . bmse001334 5 7 . 2 2.3583539841344536 . . . . . . . . . . . bmse001334 5 8 . 1 40.250777655885 . . . . . . . . . . . bmse001334 5 8 . 2 1.675487308131343 . . . . . . . . . . . bmse001334 5 9 . 1 33.9233766769546 . . . . . . . . . . . bmse001334 5 9 . 2 2.262142528065287 . . . . . . . . . . . bmse001334 5 10 . 1 33.9233766769546 . . . . . . . . . . . bmse001334 5 10 . 2 2.698614011696141 . . . . . . . . . . . bmse001334 5 11 . 1 29.8277230418898 . . . . . . . . . . . bmse001334 5 11 . 2 1.1049355048766873 . . . . . . . . . . . bmse001334 5 12 . 1 15.348245837088928 . . . . . . . . . . . bmse001334 5 12 . 2 0.6962221165932189 . . . . . . . . . . . bmse001334 5 stop_ save_