######################### # 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 bmse001179 _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 bmse001179 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 bmse001179 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001179 1 2 bmse001179 1 3 bmse001179 1 4 bmse001179 1 5 bmse001179 1 6 bmse001179 1 7 bmse001179 1 8 bmse001179 1 9 bmse001179 1 10 bmse001179 1 11 bmse001179 1 12 bmse001179 1 13 bmse001179 1 14 bmse001179 1 15 bmse001179 1 16 bmse001179 1 17 bmse001179 1 18 bmse001179 1 19 bmse001179 1 20 bmse001179 1 21 bmse001179 1 22 bmse001179 1 23 bmse001179 1 24 bmse001179 1 25 bmse001179 1 26 bmse001179 1 27 bmse001179 1 28 bmse001179 1 29 bmse001179 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 15.00 'relative height' bmse001179 1 2 14.63 'relative height' bmse001179 1 3 9.64 'relative height' bmse001179 1 4 3.91 'relative height' bmse001179 1 5 8.69 'relative height' bmse001179 1 6 8.99 'relative height' bmse001179 1 7 3.90 'relative height' bmse001179 1 8 8.80 'relative height' bmse001179 1 9 10.61 'relative height' bmse001179 1 10 7.67 'relative height' bmse001179 1 11 3.08 'relative height' bmse001179 1 12 5.44 'relative height' bmse001179 1 13 6.20 'relative height' bmse001179 1 14 5.88 'relative height' bmse001179 1 15 3.27 'relative height' bmse001179 1 16 4.02 'relative height' bmse001179 1 17 7.16 'relative height' bmse001179 1 18 7.37 'relative height' bmse001179 1 19 6.35 'relative height' bmse001179 1 20 3.55 'relative height' bmse001179 1 21 7.90 'relative height' bmse001179 1 22 6.67 'relative height' bmse001179 1 23 8.04 'relative height' bmse001179 1 24 4.69 'relative height' bmse001179 1 25 4.02 'relative height' bmse001179 1 26 6.87 'relative height' bmse001179 1 27 5.69 'relative height' bmse001179 1 28 6.60 'relative height' bmse001179 1 29 3.81 'relative height' bmse001179 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 6.5785 bmse001179 1 2 1 6.5752 bmse001179 1 3 1 4.2079 bmse001179 1 4 1 3.8547 bmse001179 1 5 1 3.8461 bmse001179 1 6 1 3.8355 bmse001179 1 7 1 3.8268 bmse001179 1 8 1 3.5642 bmse001179 1 9 1 3.5552 bmse001179 1 10 1 3.5445 bmse001179 1 11 1 2.4252 bmse001179 1 12 1 2.4206 bmse001179 1 13 1 2.4162 bmse001179 1 14 1 2.4116 bmse001179 1 15 1 2.4070 bmse001179 1 16 1 2.3890 bmse001179 1 17 1 2.3844 bmse001179 1 18 1 2.3799 bmse001179 1 19 1 2.3755 bmse001179 1 20 1 2.3710 bmse001179 1 21 1 2.0469 bmse001179 1 22 1 2.0429 bmse001179 1 23 1 2.0389 bmse001179 1 24 1 2.0360 bmse001179 1 25 1 2.0137 bmse001179 1 26 1 2.0107 bmse001179 1 27 1 2.0069 bmse001179 1 28 1 2.0029 bmse001179 1 29 1 2.0000 bmse001179 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 bmse001179 _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 bmse001179 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 bmse001179 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001179 3 2 bmse001179 3 3 bmse001179 3 4 bmse001179 3 5 bmse001179 3 6 bmse001179 3 7 bmse001179 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 0.89 'relative height' bmse001179 3 2 0.89 'relative height' bmse001179 3 3 0.98 'relative height' bmse001179 3 4 1.14 'relative height' bmse001179 3 5 1.01 'relative height' bmse001179 3 6 1.34 'relative height' bmse001179 3 7 0.93 'relative height' bmse001179 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 1 168.0310 bmse001179 3 2 1 138.9926 bmse001179 3 3 1 128.2561 bmse001179 3 4 1 70.2320 bmse001179 3 5 1 66.8644 bmse001179 3 6 1 65.4897 bmse001179 3 7 1 29.8274 bmse001179 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 12 168.0310 1 7 1 1 1 BMET001179 C7 bmse001179 3 2 1 11 138.9926 1 6 1 1 1 BMET001179 C1 bmse001179 3 3 1 10 128.2561 1 5 1 1 1 BMET001179 C3 bmse001179 3 4 1 6 70.2320 1 1 1 1 1 BMET001179 C6 bmse001179 3 5 1 7 66.8644 1 2 1 1 1 BMET001179 C5 bmse001179 3 6 1 8 65.4897 1 3 1 1 1 BMET001179 C4 bmse001179 3 7 1 9 29.8274 1 4 1 1 1 BMET001179 C2 bmse001179 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 bmse001179 _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 bmse001179 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 bmse001179 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001179 4 2 bmse001179 4 3 bmse001179 4 4 bmse001179 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 9.37 'relative height' bmse001179 4 2 12.19 'relative height' bmse001179 4 3 10.37 'relative height' bmse001179 4 4 15.00 'relative height' bmse001179 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 1 138.7458 bmse001179 4 2 1 69.9801 bmse001179 4 3 1 66.6173 bmse001179 4 4 1 65.2390 bmse001179 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 bmse001179 _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 bmse001179 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 bmse001179 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001179 5 2 bmse001179 5 3 bmse001179 5 4 bmse001179 5 5 bmse001179 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 8.11 'relative height' bmse001179 5 2 12.76 'relative height' bmse001179 5 3 9.26 'relative height' bmse001179 5 4 15.00 'relative height' bmse001179 5 5 -11.67 'relative height' bmse001179 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 1 138.7793 bmse001179 5 2 1 70.0146 bmse001179 5 3 1 66.6503 bmse001179 5 4 1 65.2738 bmse001179 5 5 1 29.6111 bmse001179 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 bmse001179 _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 bmse001179 6 2 H 1 'Full H' 12.99 ppm bmse001179 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 bmse001179 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001179 6 2 bmse001179 6 3 bmse001179 6 4 bmse001179 6 5 bmse001179 6 6 bmse001179 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 98098.89 'absolute height' bmse001179 6 2 114816.37 'absolute height' bmse001179 6 3 118348.92 'absolute height' bmse001179 6 4 33457.18 'absolute height' bmse001179 6 5 27869.51 'absolute height' bmse001179 6 6 40314.03 'absolute height' bmse001179 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 70.0528 bmse001179 6 1 2 3.5540 bmse001179 6 2 1 66.7830 bmse001179 6 2 2 3.8369 bmse001179 6 3 1 65.3952 bmse001179 6 3 2 4.2010 bmse001179 6 4 1 29.8482 bmse001179 6 4 2 2.0215 bmse001179 6 5 1 29.8173 bmse001179 6 5 2 2.3895 bmse001179 6 6 1 138.9176 bmse001179 6 6 2 6.5704 bmse001179 6 stop_ save_