######################### # 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 bmse001138 _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' 16.0307 ppm bmse001138 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 bmse001138 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 1 2 bmse001138 1 3 bmse001138 1 4 bmse001138 1 5 bmse001138 1 6 bmse001138 1 7 bmse001138 1 8 bmse001138 1 9 bmse001138 1 10 bmse001138 1 11 bmse001138 1 12 bmse001138 1 13 bmse001138 1 14 bmse001138 1 15 bmse001138 1 16 bmse001138 1 17 bmse001138 1 18 bmse001138 1 19 bmse001138 1 20 bmse001138 1 21 bmse001138 1 22 bmse001138 1 23 bmse001138 1 24 bmse001138 1 25 bmse001138 1 26 bmse001138 1 27 bmse001138 1 28 bmse001138 1 29 bmse001138 1 30 bmse001138 1 31 bmse001138 1 32 bmse001138 1 33 bmse001138 1 34 bmse001138 1 35 bmse001138 1 36 bmse001138 1 37 bmse001138 1 38 bmse001138 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 0.94 'relative height' bmse001138 1 2 0.99 'relative height' bmse001138 1 3 1.04 'relative height' bmse001138 1 4 1.09 'relative height' bmse001138 1 5 1.26 'relative height' bmse001138 1 6 1.34 'relative height' bmse001138 1 7 1.16 'relative height' bmse001138 1 8 1.21 'relative height' bmse001138 1 9 0.33 'relative height' bmse001138 1 10 0.28 'relative height' bmse001138 1 11 0.63 'relative height' bmse001138 1 12 0.27 'relative height' bmse001138 1 13 0.33 'relative height' bmse001138 1 14 1.24 'relative height' bmse001138 1 15 1.23 'relative height' bmse001138 1 16 1.17 'relative height' bmse001138 1 17 1.17 'relative height' bmse001138 1 18 0.28 'relative height' bmse001138 1 19 0.41 'relative height' bmse001138 1 20 0.52 'relative height' bmse001138 1 21 0.48 'relative height' bmse001138 1 22 0.42 'relative height' bmse001138 1 23 0.30 'relative height' bmse001138 1 24 6.05 'relative height' bmse001138 1 25 0.61 'relative height' bmse001138 1 26 0.29 'relative height' bmse001138 1 27 6.23 'relative height' bmse001138 1 28 2.60 'relative height' bmse001138 1 29 0.92 'relative height' bmse001138 1 30 1.80 'relative height' bmse001138 1 31 1.32 'relative height' bmse001138 1 32 0.88 'relative height' bmse001138 1 33 0.30 'relative height' bmse001138 1 34 0.82 'relative height' bmse001138 1 35 0.20 'relative height' bmse001138 1 36 0.26 'relative height' bmse001138 1 37 0.21 'relative height' bmse001138 1 38 15.00 'relative height' bmse001138 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 5.9419 bmse001138 1 2 1 5.9204 bmse001138 1 3 1 5.9072 bmse001138 1 4 1 5.8857 bmse001138 1 5 1 5.2357 bmse001138 1 6 1 5.2333 bmse001138 1 7 1 5.2010 bmse001138 1 8 1 5.1986 bmse001138 1 9 1 5.1386 bmse001138 1 10 1 5.1361 bmse001138 1 11 1 5.1243 bmse001138 1 12 1 5.1125 bmse001138 1 13 1 5.1099 bmse001138 1 14 1 5.0777 bmse001138 1 15 1 5.0753 bmse001138 1 16 1 5.0561 bmse001138 1 17 1 5.0538 bmse001138 1 18 1 2.0607 bmse001138 1 19 1 2.0464 bmse001138 1 20 1 2.0280 bmse001138 1 21 1 2.0133 bmse001138 1 22 1 2.0014 bmse001138 1 23 1 1.9874 bmse001138 1 24 1 1.6822 bmse001138 1 25 1 1.6433 bmse001138 1 26 1 1.6220 bmse001138 1 27 1 1.6046 bmse001138 1 28 1 1.5928 bmse001138 1 29 1 1.5816 bmse001138 1 30 1 1.5752 bmse001138 1 31 1 1.5624 bmse001138 1 32 1 1.5550 bmse001138 1 33 1 1.5480 bmse001138 1 34 1 1.5432 bmse001138 1 35 1 1.5358 bmse001138 1 36 1 1.5281 bmse001138 1 37 1 1.5158 bmse001138 1 38 1 1.2807 bmse001138 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 bmse001138 _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' 236.7742 ppm bmse001138 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 bmse001138 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 3 2 bmse001138 3 3 bmse001138 3 4 bmse001138 3 5 bmse001138 3 6 bmse001138 3 7 bmse001138 3 8 bmse001138 3 9 bmse001138 3 10 bmse001138 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 4.04 'relative height' bmse001138 3 2 2.01 'relative height' bmse001138 3 3 3.98 'relative height' bmse001138 3 4 4.98 'relative height' bmse001138 3 5 2.93 'relative height' bmse001138 3 6 4.06 'relative height' bmse001138 3 7 4.49 'relative height' bmse001138 3 8 4.54 'relative height' bmse001138 3 9 4.57 'relative height' bmse001138 3 10 4.28 'relative height' bmse001138 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 1 144.9985 bmse001138 3 2 1 132.0059 bmse001138 3 3 1 124.2821 bmse001138 3 4 1 111.6989 bmse001138 3 5 1 73.5067 bmse001138 3 6 1 42.0018 bmse001138 3 7 1 27.8877 bmse001138 3 8 1 25.7245 bmse001138 3 9 1 22.7905 bmse001138 3 10 1 17.7112 bmse001138 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 6 144.9985 1 5 1 1 1 BMET001138 C5 bmse001138 3 10 1 10 17.7112 1 9 1 1 1 BMET001138 C3 bmse001138 3 2 1 8 132.0059 1 7 1 1 1 BMET001138 C9 bmse001138 3 3 1 7 124.2821 1 6 1 1 1 BMET001138 C7 bmse001138 3 4 1 11 111.6989 1 10 1 1 1 BMET001138 C1 bmse001138 3 5 1 2 73.5067 1 1 1 1 1 BMET001138 C10 bmse001138 3 6 1 3 42.0018 1 2 1 1 1 BMET001138 C8 bmse001138 3 7 1 5 27.8877 1 4 1 1 1 BMET001138 C4 bmse001138 3 8 1 9 25.7245 1 8 1 1 1 BMET001138 C2 bmse001138 3 9 1 4 22.7905 1 3 1 1 1 BMET001138 C6 bmse001138 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 bmse001138 _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' 236.7742 ppm bmse001138 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 bmse001138 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 4 2 bmse001138 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' bmse001138 4 2 14.02 'relative height' bmse001138 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 1 144.9999 bmse001138 4 2 1 124.2881 bmse001138 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 bmse001138 _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' 236.7742 ppm bmse001138 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 bmse001138 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 5 2 bmse001138 5 3 bmse001138 5 4 bmse001138 5 5 bmse001138 5 6 bmse001138 5 7 bmse001138 5 8 bmse001138 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 8.80 'relative height' bmse001138 5 2 6.22 'relative height' bmse001138 5 3 -12.07 'relative height' bmse001138 5 4 -15.00 'relative height' bmse001138 5 5 13.31 'relative height' bmse001138 5 6 10.39 'relative height' bmse001138 5 7 -13.89 'relative height' bmse001138 5 8 5.28 'relative height' bmse001138 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 1 144.9838 bmse001138 5 2 1 124.2708 bmse001138 5 3 1 111.6845 bmse001138 5 4 1 41.9929 bmse001138 5 5 1 27.8794 bmse001138 5 6 1 25.7118 bmse001138 5 7 1 22.7779 bmse001138 5 8 1 17.6989 bmse001138 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 bmse001138 _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' 165.6393 ppm bmse001138 6 2 H 1 'Full H' 13.3375 ppm bmse001138 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 bmse001138 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 6 2 bmse001138 6 3 bmse001138 6 4 bmse001138 6 5 bmse001138 6 6 bmse001138 6 7 bmse001138 6 8 bmse001138 6 9 bmse001138 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 32574.08 'absolute height' bmse001138 6 2 120638.48 'absolute height' bmse001138 6 3 38173.95 'absolute height' bmse001138 6 4 112394.27 'absolute height' bmse001138 6 5 160740.35 'absolute height' bmse001138 6 6 601935.63 'absolute height' bmse001138 6 7 485207.09 'absolute height' bmse001138 6 8 124483.77 'absolute height' bmse001138 6 9 299028.23 'absolute height' bmse001138 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 1 144.7900 bmse001138 6 1 2 5.9143 bmse001138 6 2 1 111.6638 bmse001138 6 2 2 5.0675 bmse001138 6 3 1 111.5917 bmse001138 6 3 2 5.2166 bmse001138 6 4 1 124.3097 bmse001138 6 4 2 5.1250 bmse001138 6 5 1 41.8118 bmse001138 6 5 2 1.5736 bmse001138 6 6 1 27.8619 bmse001138 6 6 2 1.2842 bmse001138 6 7 1 25.7124 bmse001138 6 7 2 1.6865 bmse001138 6 8 1 22.8011 bmse001138 6 8 2 2.0260 bmse001138 6 9 1 17.7402 bmse001138 6 9 2 1.6072 bmse001138 6 stop_ save_