######################### # 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 bmse001156 _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.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001156 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 1 2 bmse001156 1 3 bmse001156 1 4 bmse001156 1 5 bmse001156 1 6 bmse001156 1 7 bmse001156 1 8 bmse001156 1 9 bmse001156 1 10 bmse001156 1 11 bmse001156 1 12 bmse001156 1 13 bmse001156 1 14 bmse001156 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.77 'relative height' bmse001156 1 2 1.84 'relative height' bmse001156 1 3 2.21 'relative height' bmse001156 1 4 2.11 'relative height' bmse001156 1 5 1.03 'relative height' bmse001156 1 6 1.03 'relative height' bmse001156 1 7 1.14 'relative height' bmse001156 1 8 1.11 'relative height' bmse001156 1 9 2.68 'relative height' bmse001156 1 10 2.58 'relative height' bmse001156 1 11 1.72 'relative height' bmse001156 1 12 1.59 'relative height' bmse001156 1 13 1.65 'relative height' bmse001156 1 14 15.00 'relative height' bmse001156 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.5810 bmse001156 1 2 1 7.5495 bmse001156 1 3 1 7.3405 bmse001156 1 4 1 7.3370 bmse001156 1 5 1 7.1754 bmse001156 1 6 1 7.1717 bmse001156 1 7 1 7.1588 bmse001156 1 8 1 7.1553 bmse001156 1 9 1 6.8480 bmse001156 1 10 1 6.8317 bmse001156 1 11 1 6.7902 bmse001156 1 12 1 6.7585 bmse001156 1 13 1 6.0667 bmse001156 1 14 1 3.8508 bmse001156 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 bmse001156 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001156 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 3 2 bmse001156 3 3 bmse001156 3 4 bmse001156 3 5 bmse001156 3 6 bmse001156 3 7 bmse001156 3 8 bmse001156 3 9 bmse001156 3 10 bmse001156 3 11 bmse001156 3 12 bmse001156 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.57 'relative height' bmse001156 3 2 1.71 'relative height' bmse001156 3 3 4.18 'relative height' bmse001156 3 4 1.51 'relative height' bmse001156 3 5 1.87 'relative height' bmse001156 3 6 1.41 'relative height' bmse001156 3 7 1.37 'relative height' bmse001156 3 8 1.54 'relative height' bmse001156 3 9 1.69 'relative height' bmse001156 3 10 0.74 'relative height' bmse001156 3 11 1.36 'relative height' bmse001156 3 12 1.44 'relative height' bmse001156 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 183.2580 bmse001156 3 2 1 149.4209 bmse001156 3 3 1 148.0241 bmse001156 3 4 1 140.7751 bmse001156 3 5 1 126.3384 bmse001156 3 6 1 123.1981 bmse001156 3 7 1 121.0854 bmse001156 3 8 1 115.7299 bmse001156 3 9 1 111.3125 bmse001156 3 10 1 100.9375 bmse001156 3 11 1 55.6983 bmse001156 3 12 1 55.6838 bmse001156 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_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.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 20 183.2580 1 14 1 1 1 BMET001156 C16 bmse001156 3 10 1 9 100.9375 1 3 1 1 1 BMET001156 C13 bmse001156 3 11 1 26 55.6983 1 20 1 1 1 BMET001156 C1 bmse001156 3 12 1 27 55.6838 1 21 1 1 1 BMET001156 C2 bmse001156 3 2 1 18 149.4209 1 12 1 1 1 BMET001156 C18 bmse001156 3 3 1 12 148.0241 1 6 1 1 1 BMET001156 C20 bmse001156 3 4 1 16 140.7751 1 10 1 1 1 BMET001156 C3 bmse001156 3 5 1 8 126.3384 1 2 1 1 1 BMET001156 C15 bmse001156 3 6 1 22 123.1981 1 16 1 1 1 BMET001156 C9 bmse001156 3 7 1 24 121.0854 1 18 1 1 1 BMET001156 C8 bmse001156 3 8 1 14 115.7299 1 8 1 1 1 BMET001156 C5 bmse001156 3 9 1 10 111.3125 1 4 1 1 1 BMET001156 C11 bmse001156 3 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 bmse001156 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001156 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 4 2 bmse001156 4 3 bmse001156 4 4 bmse001156 4 5 bmse001156 4 6 bmse001156 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 11.09 'relative height' bmse001156 4 2 12.34 'relative height' bmse001156 4 3 9.00 'relative height' bmse001156 4 4 11.52 'relative height' bmse001156 4 5 15.00 'relative height' bmse001156 4 6 5.28 'relative height' bmse001156 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 140.7690 bmse001156 4 2 1 123.1924 bmse001156 4 3 1 121.0791 bmse001156 4 4 1 115.7250 bmse001156 4 5 1 111.3054 bmse001156 4 6 1 100.9329 bmse001156 4 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 bmse001156 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001156 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 5 2 bmse001156 5 3 bmse001156 5 4 bmse001156 5 5 bmse001156 5 6 bmse001156 5 7 bmse001156 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 13.24 'relative height' bmse001156 5 2 12.82 'relative height' bmse001156 5 3 11.66 'relative height' bmse001156 5 4 15.00 'relative height' bmse001156 5 5 14.73 'relative height' bmse001156 5 6 4.26 'relative height' bmse001156 5 7 4.26 'relative height' bmse001156 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 140.8858 bmse001156 5 2 1 123.3095 bmse001156 5 3 1 121.1975 bmse001156 5 4 1 115.8422 bmse001156 5 5 1 111.4225 bmse001156 5 6 1 101.0498 bmse001156 5 7 1 55.8004 bmse001156 5 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 bmse001156 _Spectral_peak_list.ID 6 _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.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001156 6 2 H 1 'Full H' 12.99 ppm bmse001156 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001156 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001156 6 2 bmse001156 6 3 bmse001156 6 4 bmse001156 6 5 bmse001156 6 6 bmse001156 6 7 bmse001156 6 8 bmse001156 6 9 bmse001156 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 -270352.41 'absolute height' bmse001156 6 2 -259576.02 'absolute height' bmse001156 6 3 -242484.47 'absolute height' bmse001156 6 4 -110174.16 'absolute height' bmse001156 6 5 -144697.77 'absolute height' bmse001156 6 6 -247088.20 'absolute height' bmse001156 6 7 -396061.08 'absolute height' bmse001156 6 8 -174691.11 'absolute height' bmse001156 6 9 -756150.89 'absolute height' bmse001156 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 140.6413 bmse001156 6 1 2 7.5510 bmse001156 6 2 1 140.6413 bmse001156 6 2 2 7.5828 bmse001156 6 3 1 123.0281 bmse001156 6 3 2 7.1605 bmse001156 6 4 1 121.0614 bmse001156 6 4 2 6.7618 bmse001156 6 5 1 121.0177 bmse001156 6 5 2 6.7952 bmse001156 6 6 1 115.7732 bmse001156 6 6 2 6.8441 bmse001156 6 7 1 111.1842 bmse001156 6 7 2 7.3379 bmse001156 6 8 1 100.8846 bmse001156 6 8 2 6.0612 bmse001156 6 9 1 55.7081 bmse001156 6 9 2 3.8416 bmse001156 6 stop_ save_