######################### # 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 bmse001195 _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 bmse001195 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 bmse001195 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001195 1 2 bmse001195 1 3 bmse001195 1 4 bmse001195 1 5 bmse001195 1 6 bmse001195 1 7 bmse001195 1 8 bmse001195 1 9 bmse001195 1 10 bmse001195 1 11 bmse001195 1 12 bmse001195 1 13 bmse001195 1 14 bmse001195 1 15 bmse001195 1 16 bmse001195 1 17 bmse001195 1 18 bmse001195 1 19 bmse001195 1 20 bmse001195 1 21 bmse001195 1 22 bmse001195 1 23 bmse001195 1 24 bmse001195 1 25 bmse001195 1 26 bmse001195 1 27 bmse001195 1 28 bmse001195 1 29 bmse001195 1 30 bmse001195 1 31 bmse001195 1 32 bmse001195 1 33 bmse001195 1 34 bmse001195 1 35 bmse001195 1 36 bmse001195 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 2.70 'relative height' bmse001195 1 2 3.24 'relative height' bmse001195 1 3 6.57 'relative height' bmse001195 1 4 9.27 'relative height' bmse001195 1 5 6.73 'relative height' bmse001195 1 6 4.42 'relative height' bmse001195 1 7 7.36 'relative height' bmse001195 1 8 3.25 'relative height' bmse001195 1 9 3.26 'relative height' bmse001195 1 10 7.49 'relative height' bmse001195 1 11 6.76 'relative height' bmse001195 1 12 1.48 'relative height' bmse001195 1 13 2.88 'relative height' bmse001195 1 14 1.31 'relative height' bmse001195 1 15 1.77 'relative height' bmse001195 1 16 2.59 'relative height' bmse001195 1 17 2.34 'relative height' bmse001195 1 18 2.25 'relative height' bmse001195 1 19 2.86 'relative height' bmse001195 1 20 1.85 'relative height' bmse001195 1 21 1.23 'relative height' bmse001195 1 22 3.20 'relative height' bmse001195 1 23 1.65 'relative height' bmse001195 1 24 2.11 'relative height' bmse001195 1 25 5.65 'relative height' bmse001195 1 26 6.83 'relative height' bmse001195 1 27 3.71 'relative height' bmse001195 1 28 3.75 'relative height' bmse001195 1 29 6.85 'relative height' bmse001195 1 30 5.77 'relative height' bmse001195 1 31 8.32 'relative height' bmse001195 1 32 13.82 'relative height' bmse001195 1 33 7.80 'relative height' bmse001195 1 34 15.00 'relative height' bmse001195 1 35 14.24 'relative height' bmse001195 1 36 14.10 'relative height' bmse001195 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 7.1535 bmse001195 1 2 1 7.1504 bmse001195 1 3 1 7.1351 bmse001195 1 4 1 7.1199 bmse001195 1 5 1 7.1065 bmse001195 1 6 1 6.9047 bmse001195 1 7 1 6.8900 bmse001195 1 8 1 6.8761 bmse001195 1 9 1 6.8751 bmse001195 1 10 1 6.8200 bmse001195 1 11 1 6.8041 bmse001195 1 12 1 6.0633 bmse001195 1 13 1 6.0505 bmse001195 1 14 1 6.0441 bmse001195 1 15 1 6.0379 bmse001195 1 16 1 6.0316 bmse001195 1 17 1 6.0280 bmse001195 1 18 1 6.0189 bmse001195 1 19 1 6.0153 bmse001195 1 20 1 6.0088 bmse001195 1 21 1 6.0025 bmse001195 1 22 1 5.9961 bmse001195 1 23 1 5.9834 bmse001195 1 24 1 5.1856 bmse001195 1 25 1 5.1824 bmse001195 1 26 1 5.1791 bmse001195 1 27 1 5.1755 bmse001195 1 28 1 5.1727 bmse001195 1 29 1 5.1699 bmse001195 1 30 1 5.1671 bmse001195 1 31 1 5.1503 bmse001195 1 32 1 5.1474 bmse001195 1 33 1 5.1445 bmse001195 1 34 1 4.9513 bmse001195 1 35 1 3.4235 bmse001195 1 36 1 3.4108 bmse001195 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 bmse001195 _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 bmse001195 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 bmse001195 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001195 3 2 bmse001195 3 3 bmse001195 3 4 bmse001195 3 5 bmse001195 3 6 bmse001195 3 7 bmse001195 3 8 bmse001195 3 9 bmse001195 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 3.60 'relative height' bmse001195 3 2 5.32 'relative height' bmse001195 3 3 5.11 'relative height' bmse001195 3 4 5.68 'relative height' bmse001195 3 5 3.47 'relative height' bmse001195 3 6 10.14 'relative height' bmse001195 3 7 6.34 'relative height' bmse001195 3 8 3.51 'relative height' bmse001195 3 9 4.59 'relative height' bmse001195 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 1 154.0704 bmse001195 3 2 1 136.3602 bmse001195 3 3 1 130.4420 bmse001195 3 4 1 127.9155 bmse001195 3 5 1 125.1985 bmse001195 3 6 1 120.9572 bmse001195 3 7 1 116.5264 bmse001195 3 8 1 115.7988 bmse001195 3 9 1 35.1480 bmse001195 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 4 154.0704 1 3 1 1 1 BMET001195 C9 bmse001195 3 2 1 9 136.3602 1 8 1 1 1 BMET001195 C2 bmse001195 3 3 1 5 130.4420 1 4 1 1 1 BMET001195 C6 bmse001195 3 4 1 8 127.9155 1 7 1 1 1 BMET001195 C4 bmse001195 3 5 1 2 125.1985 1 1 1 1 1 BMET001195 C8 bmse001195 3 6 1 7 120.9572 1 6 1 1 1 BMET001195 C3 bmse001195 3 7 1 10 116.5264 1 9 1 1 1 BMET001195 C1 bmse001195 3 8 1 6 115.7988 1 5 1 1 1 BMET001195 C7 bmse001195 3 9 1 3 35.1480 1 2 1 1 1 BMET001195 C5 bmse001195 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 bmse001195 _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 bmse001195 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 bmse001195 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001195 4 2 bmse001195 4 3 bmse001195 4 4 bmse001195 4 5 bmse001195 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 6.88 'relative height' bmse001195 4 2 12.83 'relative height' bmse001195 4 3 10.31 'relative height' bmse001195 4 4 15.00 'relative height' bmse001195 4 5 4.43 'relative height' bmse001195 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 1 136.3276 bmse001195 4 2 1 130.4081 bmse001195 4 3 1 127.8861 bmse001195 4 4 1 120.9271 bmse001195 4 5 1 115.7741 bmse001195 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 bmse001195 _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 bmse001195 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 bmse001195 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001195 5 2 bmse001195 5 3 bmse001195 5 4 bmse001195 5 5 bmse001195 5 6 bmse001195 5 7 bmse001195 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 6.14 'relative height' bmse001195 5 2 11.07 'relative height' bmse001195 5 3 9.05 'relative height' bmse001195 5 4 13.14 'relative height' bmse001195 5 5 -9.63 'relative height' bmse001195 5 6 3.64 'relative height' bmse001195 5 7 -15.00 'relative height' bmse001195 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 1 136.4186 bmse001195 5 2 1 130.4992 bmse001195 5 3 1 127.9772 bmse001195 5 4 1 121.0182 bmse001195 5 5 1 116.5886 bmse001195 5 6 1 115.8652 bmse001195 5 7 1 35.2107 bmse001195 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 bmse001195 _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 bmse001195 6 2 H 1 'Full H' 12.99 ppm bmse001195 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 bmse001195 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001195 6 2 bmse001195 6 3 bmse001195 6 4 bmse001195 6 5 bmse001195 6 6 bmse001195 6 7 bmse001195 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 40768.44 'absolute height' bmse001195 6 2 129396.03 'absolute height' bmse001195 6 3 122329.29 'absolute height' bmse001195 6 4 97671.16 'absolute height' bmse001195 6 5 144830.75 'absolute height' bmse001195 6 6 183113.96 'absolute height' bmse001195 6 7 353862.57 'absolute height' bmse001195 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 1 136.2643 bmse001195 6 1 2 6.0158 bmse001195 6 2 1 130.4756 bmse001195 6 2 2 7.1137 bmse001195 6 3 1 127.9865 bmse001195 6 3 2 7.1409 bmse001195 6 4 1 120.9244 bmse001195 6 4 2 6.8914 bmse001195 6 5 1 115.9462 bmse001195 6 5 2 6.8097 bmse001195 6 6 1 116.5251 bmse001195 6 6 2 5.1629 bmse001195 6 7 1 35.1424 bmse001195 6 7 2 3.4166 bmse001195 6 stop_ save_