######################### # 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 bmse001177 _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 bmse001177 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 bmse001177 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 1 2 bmse001177 1 3 bmse001177 1 4 bmse001177 1 5 bmse001177 1 6 bmse001177 1 7 bmse001177 1 8 bmse001177 1 9 bmse001177 1 10 bmse001177 1 11 bmse001177 1 12 bmse001177 1 13 bmse001177 1 14 bmse001177 1 15 bmse001177 1 16 bmse001177 1 17 bmse001177 1 18 bmse001177 1 19 bmse001177 1 20 bmse001177 1 21 bmse001177 1 22 bmse001177 1 23 bmse001177 1 24 bmse001177 1 25 bmse001177 1 26 bmse001177 1 27 bmse001177 1 28 bmse001177 1 29 bmse001177 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 1 193.14 'relative height' bmse001177 1 2 225.42 'relative height' bmse001177 1 3 213.31 'relative height' bmse001177 1 4 214.49 'relative height' bmse001177 1 5 51.54 'relative height' bmse001177 1 6 55.54 'relative height' bmse001177 1 7 69.38 'relative height' bmse001177 1 8 70.42 'relative height' bmse001177 1 9 54.84 'relative height' bmse001177 1 10 54.05 'relative height' bmse001177 1 11 76.65 'relative height' bmse001177 1 12 77.91 'relative height' bmse001177 1 13 74.16 'relative height' bmse001177 1 14 72.82 'relative height' bmse001177 1 15 93.17 'relative height' bmse001177 1 16 94.90 'relative height' bmse001177 1 17 91.91 'relative height' bmse001177 1 18 87.19 'relative height' bmse001177 1 19 162.69 'relative height' bmse001177 1 20 89.86 'relative height' bmse001177 1 21 545.73 'relative height' bmse001177 1 22 512.36 'relative height' bmse001177 1 23 678.13 'relative height' bmse001177 1 24 146.50 'relative height' bmse001177 1 25 280.89 'relative height' bmse001177 1 26 141.47 'relative height' bmse001177 1 27 228.61 'relative height' bmse001177 1 28 83.99 'relative height' bmse001177 1 29 330.38 'relative height' bmse001177 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 10.0993 bmse001177 1 2 1 10.0481 bmse001177 1 3 1 10.0327 bmse001177 1 4 1 9.9868 bmse001177 1 5 1 8.4280 bmse001177 1 6 1 8.4048 bmse001177 1 7 1 8.3952 bmse001177 1 8 1 8.3721 bmse001177 1 9 1 8.3605 bmse001177 1 10 1 8.3373 bmse001177 1 11 1 6.4090 bmse001177 1 12 1 6.3934 bmse001177 1 13 1 6.3732 bmse001177 1 14 1 6.3576 bmse001177 1 15 1 6.2014 bmse001177 1 16 1 6.1895 bmse001177 1 17 1 6.1781 bmse001177 1 18 1 6.1663 bmse001177 1 19 1 4.2900 bmse001177 1 20 1 4.2753 bmse001177 1 21 1 3.6200 bmse001177 1 22 1 3.6008 bmse001177 1 23 1 3.5522 bmse001177 1 24 1 3.1717 bmse001177 1 25 1 3.1568 bmse001177 1 26 1 3.1417 bmse001177 1 27 1 2.5093 bmse001177 1 28 1 2.0934 bmse001177 1 29 1 1.9228 bmse001177 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 bmse001177 _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 bmse001177 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 bmse001177 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 3 2 bmse001177 3 3 bmse001177 3 4 bmse001177 3 5 bmse001177 3 6 bmse001177 3 7 bmse001177 3 8 bmse001177 3 9 bmse001177 3 10 bmse001177 3 11 bmse001177 3 12 bmse001177 3 13 bmse001177 3 14 bmse001177 3 15 bmse001177 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 0.27 'relative height' bmse001177 3 2 0.01 'relative height' bmse001177 3 3 0.02 'relative height' bmse001177 3 4 0.01 'relative height' bmse001177 3 5 0.15 'relative height' bmse001177 3 6 0.06 'relative height' bmse001177 3 7 0.07 'relative height' bmse001177 3 8 0.08 'relative height' bmse001177 3 9 0.08 'relative height' bmse001177 3 10 0.08 'relative height' bmse001177 3 11 0.22 'relative height' bmse001177 3 12 0.17 'relative height' bmse001177 3 13 0.25 'relative height' bmse001177 3 14 0.19 'relative height' bmse001177 3 15 0.15 'relative height' bmse001177 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 1 174.0088 bmse001177 3 2 1 139.6414 bmse001177 3 3 1 136.8078 bmse001177 3 4 1 135.9070 bmse001177 3 5 1 129.9229 bmse001177 3 6 1 120.8344 bmse001177 3 7 1 97.2776 bmse001177 3 8 1 97.0498 bmse001177 3 9 1 96.7715 bmse001177 3 10 1 96.7127 bmse001177 3 11 1 36.7867 bmse001177 3 12 1 21.1842 bmse001177 3 13 1 12.4394 bmse001177 3 14 1 11.1760 bmse001177 3 15 1 11.1586 bmse001177 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 39 174.0088 1 31 1 1 1 BMET001177 C33 bmse001177 3 11 1 33 36.7867 1 25 1 1 1 BMET001177 C12 bmse001177 3 12 1 21 21.1842 1 13 1 1 1 BMET001177 C9 bmse001177 3 2 1 9 139.6414 1 1 1 1 1 BMET001177 C23 bmse001177 3 3 1 11 136.8078 1 3 1 1 1 BMET001177 C31 bmse001177 3 4 1 27 135.9070 1 19 1 1 1 BMET001177 C22 bmse001177 3 5 1 37 129.9229 1 29 1 1 1 BMET001177 C7 bmse001177 3 6 1 41 120.8344 1 33 1 1 1 BMET001177 C1 bmse001177 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 bmse001177 _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 bmse001177 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 bmse001177 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 4 2 bmse001177 4 3 bmse001177 4 4 bmse001177 4 5 bmse001177 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' bmse001177 4 2 8.85 'relative height' bmse001177 4 3 10.54 'relative height' bmse001177 4 4 10.32 'relative height' bmse001177 4 5 10.52 'relative height' bmse001177 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 1 129.9003 bmse001177 4 2 1 97.2613 bmse001177 4 3 1 97.0345 bmse001177 4 4 1 96.7552 bmse001177 4 5 1 96.6945 bmse001177 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 bmse001177 _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 bmse001177 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 bmse001177 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 5 2 bmse001177 5 3 bmse001177 5 4 bmse001177 5 5 bmse001177 5 6 bmse001177 5 7 bmse001177 5 8 bmse001177 5 9 bmse001177 5 10 bmse001177 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 7.26 'relative height' bmse001177 5 2 -3.22 'relative height' bmse001177 5 3 4.09 'relative height' bmse001177 5 4 5.03 'relative height' bmse001177 5 5 5.18 'relative height' bmse001177 5 6 4.73 'relative height' bmse001177 5 7 -12.27 'relative height' bmse001177 5 8 -12.00 'relative height' bmse001177 5 9 15.00 'relative height' bmse001177 5 10 11.70 'relative height' bmse001177 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 1 129.8775 bmse001177 5 2 1 120.7945 bmse001177 5 3 1 97.2417 bmse001177 5 4 1 97.0155 bmse001177 5 5 1 96.7377 bmse001177 5 6 1 96.6752 bmse001177 5 7 1 36.7447 bmse001177 5 8 1 21.1399 bmse001177 5 9 1 12.3973 bmse001177 5 10 1 11.1277 bmse001177 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 bmse001177 _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 bmse001177 6 2 H 1 'Full H' 12.99 ppm bmse001177 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 bmse001177 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 6 2 bmse001177 6 3 bmse001177 6 4 bmse001177 6 5 bmse001177 6 6 bmse001177 6 7 bmse001177 6 8 bmse001177 6 9 bmse001177 6 10 bmse001177 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 50365.81 'absolute height' bmse001177 6 2 86937.06 'absolute height' bmse001177 6 3 54623.88 'absolute height' bmse001177 6 4 80007.19 'absolute height' bmse001177 6 5 101573.83 'absolute height' bmse001177 6 6 84006.27 'absolute height' bmse001177 6 7 228096.35 'absolute height' bmse001177 6 8 187525.12 'absolute height' bmse001177 6 9 251990.77 'absolute height' bmse001177 6 10 259906.14 'absolute height' bmse001177 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 1 129.8237 bmse001177 6 1 2 8.3752 bmse001177 6 2 1 120.7799 bmse001177 6 2 2 6.1751 bmse001177 6 3 1 120.7799 bmse001177 6 3 2 6.3792 bmse001177 6 4 1 96.8196 bmse001177 6 4 2 10.1014 bmse001177 6 5 1 97.1008 bmse001177 6 5 2 10.0450 bmse001177 6 6 1 97.0539 bmse001177 6 6 2 9.9931 bmse001177 6 7 1 36.6705 bmse001177 6 7 2 3.1449 bmse001177 6 8 1 21.1218 bmse001177 6 8 2 4.2846 bmse001177 6 9 1 12.4940 bmse001177 6 9 2 3.6154 bmse001177 6 10 1 11.1917 bmse001177 6 10 2 3.5532 bmse001177 6 stop_ save_