######################### # 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 bmse001197 _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 bmse001197 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 bmse001197 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001197 1 2 bmse001197 1 3 bmse001197 1 4 bmse001197 1 5 bmse001197 1 6 bmse001197 1 7 bmse001197 1 8 bmse001197 1 9 bmse001197 1 10 bmse001197 1 11 bmse001197 1 12 bmse001197 1 13 bmse001197 1 14 bmse001197 1 15 bmse001197 1 16 bmse001197 1 17 bmse001197 1 18 bmse001197 1 19 bmse001197 1 20 bmse001197 1 21 bmse001197 1 22 bmse001197 1 23 bmse001197 1 24 bmse001197 1 25 bmse001197 1 26 bmse001197 1 27 bmse001197 1 28 bmse001197 1 29 bmse001197 1 30 bmse001197 1 31 bmse001197 1 32 bmse001197 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 0.34 'relative height' bmse001197 1 2 0.35 'relative height' bmse001197 1 3 0.41 'relative height' bmse001197 1 4 0.68 'relative height' bmse001197 1 5 0.68 'relative height' bmse001197 1 6 0.40 'relative height' bmse001197 1 7 0.24 'relative height' bmse001197 1 8 0.35 'relative height' bmse001197 1 9 0.34 'relative height' bmse001197 1 10 4.44 'relative height' bmse001197 1 11 0.15 'relative height' bmse001197 1 12 0.19 'relative height' bmse001197 1 13 0.20 'relative height' bmse001197 1 14 0.22 'relative height' bmse001197 1 15 0.27 'relative height' bmse001197 1 16 0.32 'relative height' bmse001197 1 17 0.40 'relative height' bmse001197 1 18 15.00 'relative height' bmse001197 1 19 1.66 'relative height' bmse001197 1 20 1.57 'relative height' bmse001197 1 21 0.89 'relative height' bmse001197 1 22 0.98 'relative height' bmse001197 1 23 2.05 'relative height' bmse001197 1 24 1.04 'relative height' bmse001197 1 25 0.65 'relative height' bmse001197 1 26 1.54 'relative height' bmse001197 1 27 1.03 'relative height' bmse001197 1 28 1.21 'relative height' bmse001197 1 29 0.61 'relative height' bmse001197 1 30 9.22 'relative height' bmse001197 1 31 4.84 'relative height' bmse001197 1 32 4.83 'relative height' bmse001197 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 5.2650 bmse001197 1 2 1 5.2625 bmse001197 1 3 1 5.2535 bmse001197 1 4 1 5.2511 bmse001197 1 5 1 5.2486 bmse001197 1 6 1 5.2462 bmse001197 1 7 1 5.2396 bmse001197 1 8 1 5.2373 bmse001197 1 9 1 5.2348 bmse001197 1 10 1 5.1975 bmse001197 1 11 1 3.7739 bmse001197 1 12 1 3.7710 bmse001197 1 13 1 3.7699 bmse001197 1 14 1 3.7689 bmse001197 1 15 1 3.7670 bmse001197 1 16 1 3.7651 bmse001197 1 17 1 3.7631 bmse001197 1 18 1 3.7564 bmse001197 1 19 1 3.3931 bmse001197 1 20 1 3.3794 bmse001197 1 21 1 2.4541 bmse001197 1 22 1 2.4527 bmse001197 1 23 1 2.4391 bmse001197 1 24 1 2.4347 bmse001197 1 25 1 2.4323 bmse001197 1 26 1 2.4222 bmse001197 1 27 1 2.3209 bmse001197 1 28 1 2.3049 bmse001197 1 29 1 2.2900 bmse001197 1 30 1 2.1468 bmse001197 1 31 1 1.8049 bmse001197 1 32 1 1.8037 bmse001197 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 bmse001197 _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' 248.61 ppm bmse001197 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 bmse001197 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001197 3 2 bmse001197 3 3 bmse001197 3 4 bmse001197 3 5 bmse001197 3 6 bmse001197 3 7 bmse001197 3 8 bmse001197 3 9 bmse001197 3 10 bmse001197 3 11 bmse001197 3 12 bmse001197 3 13 bmse001197 3 14 bmse001197 3 15 bmse001197 3 16 bmse001197 3 17 bmse001197 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 0.93 'relative height' bmse001197 3 2 1.03 'relative height' bmse001197 3 3 1.36 'relative height' bmse001197 3 4 1.27 'relative height' bmse001197 3 5 1.28 'relative height' bmse001197 3 6 1.28 'relative height' bmse001197 3 7 2.07 'relative height' bmse001197 3 8 0.87 'relative height' bmse001197 3 9 1.24 'relative height' bmse001197 3 10 0.48 'relative height' bmse001197 3 11 1.70 'relative height' bmse001197 3 12 1.36 'relative height' bmse001197 3 13 2.46 'relative height' bmse001197 3 14 2.21 'relative height' bmse001197 3 15 1.33 'relative height' bmse001197 3 16 1.63 'relative height' bmse001197 3 17 2.70 'relative height' bmse001197 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 1 179.0958 bmse001197 3 2 1 172.9515 bmse001197 3 3 1 163.6413 bmse001197 3 4 1 153.6409 bmse001197 3 5 1 144.0345 bmse001197 3 6 1 133.8743 bmse001197 3 7 1 122.9329 bmse001197 3 8 1 122.0674 bmse001197 3 9 1 116.7258 bmse001197 3 10 1 106.3672 bmse001197 3 11 1 70.0686 bmse001197 3 12 1 61.0176 bmse001197 3 13 1 34.2158 bmse001197 3 14 1 32.6603 bmse001197 3 15 1 22.5882 bmse001197 3 16 1 16.1496 bmse001197 3 17 1 11.5812 bmse001197 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 23 179.0958 1 17 1 1 1 BMET001197 C13 bmse001197 3 10 1 9 106.3672 1 3 1 1 1 BMET001197 C14 bmse001197 3 11 1 14 70.0686 1 8 1 1 1 BMET001197 C8 bmse001197 3 12 1 22 61.0176 1 16 1 1 1 BMET001197 C3 bmse001197 3 13 1 20 34.2158 1 14 1 1 1 BMET001197 C7 bmse001197 3 14 1 19 32.6603 1 13 1 1 1 BMET001197 C5 bmse001197 3 15 1 13 22.5882 1 7 1 1 1 BMET001197 C6 bmse001197 3 16 1 21 16.1496 1 15 1 1 1 BMET001197 C1 bmse001197 3 17 1 17 11.5812 1 11 1 1 1 BMET001197 C2 bmse001197 3 2 1 15 172.9515 1 9 1 1 1 BMET001197 C17 bmse001197 3 3 1 11 163.6413 1 5 1 1 1 BMET001197 C16 bmse001197 3 4 1 12 153.6409 1 6 1 1 1 BMET001197 C15 bmse001197 3 5 1 10 144.0345 1 4 1 1 1 BMET001197 C10 bmse001197 3 6 1 18 133.8743 1 12 1 1 1 BMET001197 C9 bmse001197 3 7 1 16 122.9329 1 10 1 1 1 BMET001197 C4 bmse001197 3 8 1 8 122.0674 1 2 1 1 1 BMET001197 C11 bmse001197 3 9 1 7 116.7258 1 1 1 1 1 BMET001197 C12 bmse001197 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 bmse001197 _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 bmse001197 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 bmse001197 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001197 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 15.00 'relative height' bmse001197 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 1 122.9278 bmse001197 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 bmse001197 _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 bmse001197 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 bmse001197 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001197 5 2 bmse001197 5 3 bmse001197 5 4 bmse001197 5 5 bmse001197 5 6 bmse001197 5 7 bmse001197 5 8 bmse001197 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 13.92 'relative height' bmse001197 5 2 -12.63 'relative height' bmse001197 5 3 15.00 'relative height' bmse001197 5 4 -13.53 'relative height' bmse001197 5 5 -14.69 'relative height' bmse001197 5 6 -14.46 'relative height' bmse001197 5 7 9.95 'relative height' bmse001197 5 8 14.80 'relative height' bmse001197 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 1 122.9273 bmse001197 5 2 1 70.0646 bmse001197 5 3 1 61.0110 bmse001197 5 4 1 34.2080 bmse001197 5 5 1 32.6542 bmse001197 5 6 1 22.5807 bmse001197 5 7 1 16.1486 bmse001197 5 8 1 11.5744 bmse001197 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 bmse001197 _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 bmse001197 6 2 H 1 'Full H' 12.99 ppm bmse001197 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 bmse001197 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001197 6 2 bmse001197 6 3 bmse001197 6 4 bmse001197 6 5 bmse001197 6 6 bmse001197 6 7 bmse001197 6 8 bmse001197 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 77093.78 'absolute height' bmse001197 6 2 287190.55 'absolute height' bmse001197 6 3 288215.90 'absolute height' bmse001197 6 4 129131.47 'absolute height' bmse001197 6 5 136408.68 'absolute height' bmse001197 6 6 161913.00 'absolute height' bmse001197 6 7 183139.12 'absolute height' bmse001197 6 8 163479.46 'absolute height' bmse001197 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 1 122.8988 bmse001197 6 1 2 5.2550 bmse001197 6 2 1 70.0033 bmse001197 6 2 2 5.1932 bmse001197 6 3 1 61.0411 bmse001197 6 3 2 3.7536 bmse001197 6 4 1 34.1451 bmse001197 6 4 2 2.3064 bmse001197 6 5 1 32.6784 bmse001197 6 5 2 2.4359 bmse001197 6 6 1 22.7047 bmse001197 6 6 2 3.3827 bmse001197 6 7 1 16.1925 bmse001197 6 7 2 1.8087 bmse001197 6 8 1 11.6164 bmse001197 6 8 2 2.1486 bmse001197 6 stop_ save_