######################### # 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 bmse001189 _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 bmse001189 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 bmse001189 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001189 1 2 bmse001189 1 3 bmse001189 1 4 bmse001189 1 5 bmse001189 1 6 bmse001189 1 7 bmse001189 1 8 bmse001189 1 9 bmse001189 1 10 bmse001189 1 11 bmse001189 1 12 bmse001189 1 13 bmse001189 1 14 bmse001189 1 15 bmse001189 1 16 bmse001189 1 17 bmse001189 1 18 bmse001189 1 19 bmse001189 1 20 bmse001189 1 21 bmse001189 1 22 bmse001189 1 23 bmse001189 1 24 bmse001189 1 25 bmse001189 1 26 bmse001189 1 27 bmse001189 1 28 bmse001189 1 29 bmse001189 1 30 bmse001189 1 31 bmse001189 1 32 bmse001189 1 33 bmse001189 1 34 bmse001189 1 35 bmse001189 1 36 bmse001189 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' bmse001189 1 2 3.82 'relative height' bmse001189 1 3 4.96 'relative height' bmse001189 1 4 4.10 'relative height' bmse001189 1 5 7.65 'relative height' bmse001189 1 6 10.97 'relative height' bmse001189 1 7 6.06 'relative height' bmse001189 1 8 11.01 'relative height' bmse001189 1 9 8.97 'relative height' bmse001189 1 10 0.99 'relative height' bmse001189 1 11 2.01 'relative height' bmse001189 1 12 1.13 'relative height' bmse001189 1 13 1.14 'relative height' bmse001189 1 14 3.07 'relative height' bmse001189 1 15 3.08 'relative height' bmse001189 1 16 1.15 'relative height' bmse001189 1 17 1.15 'relative height' bmse001189 1 18 2.14 'relative height' bmse001189 1 19 1.04 'relative height' bmse001189 1 20 1.69 'relative height' bmse001189 1 21 3.62 'relative height' bmse001189 1 22 3.52 'relative height' bmse001189 1 23 1.51 'relative height' bmse001189 1 24 1.58 'relative height' bmse001189 1 25 3.32 'relative height' bmse001189 1 26 3.26 'relative height' bmse001189 1 27 1.40 'relative height' bmse001189 1 28 3.44 'relative height' bmse001189 1 29 3.00 'relative height' bmse001189 1 30 2.87 'relative height' bmse001189 1 31 3.20 'relative height' bmse001189 1 32 2.78 'relative height' bmse001189 1 33 2.65 'relative height' bmse001189 1 34 1.88 'relative height' bmse001189 1 35 10.19 'relative height' bmse001189 1 36 9.77 'relative height' bmse001189 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 9.0207 bmse001189 1 2 1 6.9504 bmse001189 1 3 1 6.9459 bmse001189 1 4 1 6.9341 bmse001189 1 5 1 6.9297 bmse001189 1 6 1 6.9235 bmse001189 1 7 1 6.9193 bmse001189 1 8 1 6.8109 bmse001189 1 9 1 6.7948 bmse001189 1 10 1 5.9692 bmse001189 1 11 1 5.9556 bmse001189 1 12 1 5.9492 bmse001189 1 13 1 5.9420 bmse001189 1 14 1 5.9355 bmse001189 1 15 1 5.9217 bmse001189 1 16 1 5.9152 bmse001189 1 17 1 5.9080 bmse001189 1 18 1 5.9016 bmse001189 1 19 1 5.8880 bmse001189 1 20 1 5.0869 bmse001189 1 21 1 5.0838 bmse001189 1 22 1 5.0801 bmse001189 1 23 1 5.0770 bmse001189 1 24 1 5.0528 bmse001189 1 25 1 5.0498 bmse001189 1 26 1 5.0461 bmse001189 1 27 1 5.0429 bmse001189 1 28 1 5.0135 bmse001189 1 29 1 5.0116 bmse001189 1 30 1 5.0095 bmse001189 1 31 1 4.9936 bmse001189 1 32 1 4.9916 bmse001189 1 33 1 4.9896 bmse001189 1 34 1 3.3556 bmse001189 1 35 1 3.2782 bmse001189 1 36 1 3.2647 bmse001189 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 bmse001189 _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 bmse001189 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 bmse001189 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001189 3 2 bmse001189 3 3 bmse001189 3 4 bmse001189 3 5 bmse001189 3 6 bmse001189 3 7 bmse001189 3 8 bmse001189 3 9 bmse001189 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 1.82 'relative height' bmse001189 3 2 2.39 'relative height' bmse001189 3 3 1.91 'relative height' bmse001189 3 4 1.57 'relative height' bmse001189 3 5 1.75 'relative height' bmse001189 3 6 1.59 'relative height' bmse001189 3 7 2.06 'relative height' bmse001189 3 8 2.72 'relative height' bmse001189 3 9 2.44 'relative height' bmse001189 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 1 152.5091 bmse001189 3 2 1 138.1896 bmse001189 3 3 1 131.2154 bmse001189 3 4 1 129.5414 bmse001189 3 5 1 127.8068 bmse001189 3 6 1 125.7311 bmse001189 3 7 1 115.5241 bmse001189 3 8 1 115.1529 bmse001189 3 9 1 38.6358 bmse001189 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 9 152.5091 1 7 1 1 1 BMET001189 C18 bmse001189 3 2 1 17 138.1896 1 15 1 1 1 BMET001189 C3 bmse001189 3 3 1 13 131.2154 1 11 1 1 1 BMET001189 C7 bmse001189 3 4 1 5 129.5414 1 3 1 1 1 BMET001189 C14 bmse001189 3 5 1 15 127.8068 1 13 1 1 1 BMET001189 C9 bmse001189 3 6 1 3 125.7311 1 1 1 1 1 BMET001189 C16 bmse001189 3 7 1 7 115.5241 1 5 1 1 1 BMET001189 C12 bmse001189 3 8 1 19 115.1529 1 17 1 1 1 BMET001189 C1 bmse001189 3 9 1 11 38.6358 1 9 1 1 1 BMET001189 C5 bmse001189 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 bmse001189 _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 bmse001189 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 bmse001189 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001189 4 2 bmse001189 4 3 bmse001189 4 4 bmse001189 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 12.07 'relative height' bmse001189 4 2 15.00 'relative height' bmse001189 4 3 13.45 'relative height' bmse001189 4 4 14.13 'relative height' bmse001189 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 1 138.1891 bmse001189 4 2 1 131.2152 bmse001189 4 3 1 127.8059 bmse001189 4 4 1 115.5231 bmse001189 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 bmse001189 _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 bmse001189 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 bmse001189 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001189 5 2 bmse001189 5 3 bmse001189 5 4 bmse001189 5 5 bmse001189 5 6 bmse001189 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 8.99 'relative height' bmse001189 5 2 11.00 'relative height' bmse001189 5 3 9.84 'relative height' bmse001189 5 4 10.45 'relative height' bmse001189 5 5 -15.00 'relative height' bmse001189 5 6 -14.43 'relative height' bmse001189 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 1 138.1881 bmse001189 5 2 1 131.2144 bmse001189 5 3 1 127.8052 bmse001189 5 4 1 115.5228 bmse001189 5 5 1 115.1513 bmse001189 5 6 1 38.6368 bmse001189 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 bmse001189 _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 bmse001189 6 2 H 1 'Full H' 12.99 ppm bmse001189 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 bmse001189 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001189 6 2 bmse001189 6 3 bmse001189 6 4 bmse001189 6 5 bmse001189 6 6 bmse001189 6 7 bmse001189 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 48695.01 'absolute height' bmse001189 6 2 315762.43 'absolute height' bmse001189 6 3 237148.57 'absolute height' bmse001189 6 4 194359.17 'absolute height' bmse001189 6 5 152206.94 'absolute height' bmse001189 6 6 102855.68 'absolute height' bmse001189 6 7 470955.24 'absolute height' bmse001189 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 1 138.3591 bmse001189 6 1 2 5.8971 bmse001189 6 2 1 131.1749 bmse001189 6 2 2 6.8994 bmse001189 6 3 1 127.9677 bmse001189 6 3 2 6.9206 bmse001189 6 4 1 115.6520 bmse001189 6 4 2 6.7668 bmse001189 6 5 1 115.2030 bmse001189 6 5 2 4.9902 bmse001189 6 6 1 115.3313 bmse001189 6 6 2 5.0645 bmse001189 6 7 1 38.6226 bmse001189 6 7 2 3.2502 bmse001189 6 stop_ save_