######################### # 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 bmse001158 _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 bmse001158 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 bmse001158 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001158 1 2 bmse001158 1 3 bmse001158 1 4 bmse001158 1 5 bmse001158 1 6 bmse001158 1 7 bmse001158 1 8 bmse001158 1 9 bmse001158 1 10 bmse001158 1 11 bmse001158 1 12 bmse001158 1 13 bmse001158 1 14 bmse001158 1 15 bmse001158 1 16 bmse001158 1 17 bmse001158 1 18 bmse001158 1 19 bmse001158 1 20 bmse001158 1 21 bmse001158 1 22 bmse001158 1 23 bmse001158 1 24 bmse001158 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 2.14 'relative height' bmse001158 1 2 2.51 'relative height' bmse001158 1 3 2.50 'relative height' bmse001158 1 4 2.10 'relative height' bmse001158 1 5 3.46 'relative height' bmse001158 1 6 6.67 'relative height' bmse001158 1 7 3.79 'relative height' bmse001158 1 8 2.81 'relative height' bmse001158 1 9 7.60 'relative height' bmse001158 1 10 7.98 'relative height' bmse001158 1 11 2.74 'relative height' bmse001158 1 12 1.40 'relative height' bmse001158 1 13 1.32 'relative height' bmse001158 1 14 1.86 'relative height' bmse001158 1 15 1.74 'relative height' bmse001158 1 16 1.16 'relative height' bmse001158 1 17 1.21 'relative height' bmse001158 1 18 1.07 'relative height' bmse001158 1 19 2.40 'relative height' bmse001158 1 20 2.60 'relative height' bmse001158 1 21 1.70 'relative height' bmse001158 1 22 7.88 'relative height' bmse001158 1 23 15.00 'relative height' bmse001158 1 24 7.48 'relative height' bmse001158 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 3.8532 bmse001158 1 2 1 3.8422 bmse001158 1 3 1 3.8394 bmse001158 1 4 1 3.8284 bmse001158 1 5 1 2.6799 bmse001158 1 6 1 2.6634 bmse001158 1 7 1 2.6491 bmse001158 1 8 1 2.6217 bmse001158 1 9 1 2.6069 bmse001158 1 10 1 2.5920 bmse001158 1 11 1 2.5773 bmse001158 1 12 1 2.1768 bmse001158 1 13 1 2.1650 bmse001158 1 14 1 2.1610 bmse001158 1 15 1 2.1500 bmse001158 1 16 1 2.1448 bmse001158 1 17 1 2.1394 bmse001158 1 18 1 2.1338 bmse001158 1 19 1 2.1249 bmse001158 1 20 1 2.1102 bmse001158 1 21 1 2.0957 bmse001158 1 22 1 1.2421 bmse001158 1 23 1 1.2273 bmse001158 1 24 1 1.2124 bmse001158 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 bmse001158 _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 bmse001158 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 bmse001158 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001158 3 2 bmse001158 3 3 bmse001158 3 4 bmse001158 3 5 bmse001158 3 6 bmse001158 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 3.82 'relative height' bmse001158 3 2 11.61 'relative height' bmse001158 3 3 10.03 'relative height' bmse001158 3 4 15.00 'relative height' bmse001158 3 5 12.94 'relative height' bmse001158 3 6 12.48 'relative height' bmse001158 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 1 177.0104 bmse001158 3 2 1 56.6304 bmse001158 3 3 1 32.9435 bmse001158 3 4 1 28.7508 bmse001158 3 5 1 27.5155 bmse001158 3 6 1 16.4879 bmse001158 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 8 177.0104 1 4 1 1 1 BMET001158 C6 bmse001158 3 2 1 6 56.6304 1 2 1 1 1 BMET001158 C5 bmse001158 3 3 1 5 32.9435 1 1 1 1 1 BMET001158 C3 bmse001158 3 4 1 7 28.7508 1 3 1 1 1 BMET001158 C4 bmse001158 3 5 1 9 27.5155 1 5 1 1 1 BMET001158 C2 bmse001158 3 6 1 10 16.4879 1 6 1 1 1 BMET001158 C1 bmse001158 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 bmse001158 _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 bmse001158 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 bmse001158 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001158 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' bmse001158 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 56.5872 bmse001158 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 bmse001158 _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 bmse001158 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 bmse001158 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001158 5 2 bmse001158 5 3 bmse001158 5 4 bmse001158 5 5 bmse001158 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 13.32 'relative height' bmse001158 5 2 -14.16 'relative height' bmse001158 5 3 -15.00 'relative height' bmse001158 5 4 -10.10 'relative height' bmse001158 5 5 9.75 'relative height' bmse001158 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 56.6137 bmse001158 5 2 1 32.9324 bmse001158 5 3 1 28.7339 bmse001158 5 4 1 27.5050 bmse001158 5 5 1 16.4778 bmse001158 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 bmse001158 _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 bmse001158 6 2 H 1 'Full H' 12.99 ppm bmse001158 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 bmse001158 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001158 6 2 bmse001158 6 3 bmse001158 6 4 bmse001158 6 5 bmse001158 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 298180.39 'absolute height' bmse001158 6 2 313335.87 'absolute height' bmse001158 6 3 559768.67 'absolute height' bmse001158 6 4 310697.25 'absolute height' bmse001158 6 5 448668.21 'absolute height' bmse001158 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 56.6347 bmse001158 6 1 2 3.8357 bmse001158 6 2 1 32.9752 bmse001158 6 2 2 2.1382 bmse001158 6 3 1 28.7334 bmse001158 6 3 2 2.6575 bmse001158 6 4 1 27.5531 bmse001158 6 4 2 2.5964 bmse001158 6 5 1 16.4507 bmse001158 6 5 2 1.2371 bmse001158 6 stop_ save_