######################### # 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 bmse001186 _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 bmse001186 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 bmse001186 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001186 1 2 bmse001186 1 3 bmse001186 1 4 bmse001186 1 5 bmse001186 1 6 bmse001186 1 7 bmse001186 1 8 bmse001186 1 9 bmse001186 1 10 bmse001186 1 11 bmse001186 1 12 bmse001186 1 13 bmse001186 1 14 bmse001186 1 15 bmse001186 1 16 bmse001186 1 17 bmse001186 1 18 bmse001186 1 19 bmse001186 1 20 bmse001186 1 21 bmse001186 1 22 bmse001186 1 23 bmse001186 1 24 bmse001186 1 25 bmse001186 1 26 bmse001186 1 27 bmse001186 1 28 bmse001186 1 29 bmse001186 1 30 bmse001186 1 31 bmse001186 1 32 bmse001186 1 33 bmse001186 1 34 bmse001186 1 35 bmse001186 1 36 bmse001186 1 37 bmse001186 1 38 bmse001186 1 39 bmse001186 1 40 bmse001186 1 41 bmse001186 1 42 bmse001186 1 43 bmse001186 1 44 bmse001186 1 45 bmse001186 1 46 bmse001186 1 47 bmse001186 1 48 bmse001186 1 49 bmse001186 1 50 bmse001186 1 51 bmse001186 1 52 bmse001186 1 53 bmse001186 1 54 bmse001186 1 55 bmse001186 1 56 bmse001186 1 57 bmse001186 1 58 bmse001186 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 0.44 'relative height' bmse001186 1 2 0.64 'relative height' bmse001186 1 3 0.36 'relative height' bmse001186 1 4 0.70 'relative height' bmse001186 1 5 1.03 'relative height' bmse001186 1 6 0.57 'relative height' bmse001186 1 7 0.77 'relative height' bmse001186 1 8 0.75 'relative height' bmse001186 1 9 0.45 'relative height' bmse001186 1 10 0.46 'relative height' bmse001186 1 11 0.69 'relative height' bmse001186 1 12 0.68 'relative height' bmse001186 1 13 0.68 'relative height' bmse001186 1 14 1.57 'relative height' bmse001186 1 15 0.29 'relative height' bmse001186 1 16 0.33 'relative height' bmse001186 1 17 0.32 'relative height' bmse001186 1 18 0.50 'relative height' bmse001186 1 19 0.61 'relative height' bmse001186 1 20 0.61 'relative height' bmse001186 1 21 0.63 'relative height' bmse001186 1 22 0.84 'relative height' bmse001186 1 23 0.86 'relative height' bmse001186 1 24 0.72 'relative height' bmse001186 1 25 0.54 'relative height' bmse001186 1 26 0.58 'relative height' bmse001186 1 27 0.46 'relative height' bmse001186 1 28 0.35 'relative height' bmse001186 1 29 0.33 'relative height' bmse001186 1 30 0.34 'relative height' bmse001186 1 31 0.31 'relative height' bmse001186 1 32 0.42 'relative height' bmse001186 1 33 0.46 'relative height' bmse001186 1 34 0.46 'relative height' bmse001186 1 35 0.31 'relative height' bmse001186 1 36 0.43 'relative height' bmse001186 1 37 2.25 'relative height' bmse001186 1 38 4.92 'relative height' bmse001186 1 39 4.47 'relative height' bmse001186 1 40 2.24 'relative height' bmse001186 1 41 0.44 'relative height' bmse001186 1 42 0.41 'relative height' bmse001186 1 43 0.47 'relative height' bmse001186 1 44 0.57 'relative height' bmse001186 1 45 0.63 'relative height' bmse001186 1 46 0.53 'relative height' bmse001186 1 47 0.49 'relative height' bmse001186 1 48 1.51 'relative height' bmse001186 1 49 3.00 'relative height' bmse001186 1 50 2.82 'relative height' bmse001186 1 51 0.46 'relative height' bmse001186 1 52 1.39 'relative height' bmse001186 1 53 1.38 'relative height' bmse001186 1 54 0.39 'relative height' bmse001186 1 55 9.40 'relative height' bmse001186 1 56 0.86 'relative height' bmse001186 1 57 15.00 'relative height' bmse001186 1 58 9.36 'relative height' bmse001186 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 5.7978 bmse001186 1 2 1 5.7948 bmse001186 1 3 1 5.7910 bmse001186 1 4 1 5.7781 bmse001186 1 5 1 5.7753 bmse001186 1 6 1 5.7717 bmse001186 1 7 1 5.7225 bmse001186 1 8 1 5.7171 bmse001186 1 9 1 5.7024 bmse001186 1 10 1 5.6976 bmse001186 1 11 1 5.4582 bmse001186 1 12 1 5.4573 bmse001186 1 13 1 5.4553 bmse001186 1 14 1 2.3181 bmse001186 1 15 1 2.1149 bmse001186 1 16 1 2.1124 bmse001186 1 17 1 2.1091 bmse001186 1 18 1 2.1037 bmse001186 1 19 1 2.0987 bmse001186 1 20 1 2.0943 bmse001186 1 21 1 2.0896 bmse001186 1 22 1 2.0857 bmse001186 1 23 1 2.0803 bmse001186 1 24 1 2.0752 bmse001186 1 25 1 2.0694 bmse001186 1 26 1 2.0642 bmse001186 1 27 1 2.0593 bmse001186 1 28 1 2.0538 bmse001186 1 29 1 2.0233 bmse001186 1 30 1 2.0219 bmse001186 1 31 1 2.0181 bmse001186 1 32 1 1.9903 bmse001186 1 33 1 1.9877 bmse001186 1 34 1 1.9842 bmse001186 1 35 1 1.9799 bmse001186 1 36 1 1.7695 bmse001186 1 37 1 1.7207 bmse001186 1 38 1 1.7168 bmse001186 1 39 1 1.7139 bmse001186 1 40 1 1.7107 bmse001186 1 41 1 1.6987 bmse001186 1 42 1 1.6852 bmse001186 1 43 1 1.6740 bmse001186 1 44 1 1.6717 bmse001186 1 45 1 1.6606 bmse001186 1 46 1 1.6583 bmse001186 1 47 1 1.6471 bmse001186 1 48 1 1.5583 bmse001186 1 49 1 1.2415 bmse001186 1 50 1 1.2277 bmse001186 1 51 1 1.0532 bmse001186 1 52 1 1.0296 bmse001186 1 53 1 1.0159 bmse001186 1 54 1 0.9223 bmse001186 1 55 1 0.9125 bmse001186 1 56 1 0.9090 bmse001186 1 57 1 0.8982 bmse001186 1 58 1 0.8841 bmse001186 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 bmse001186 _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 bmse001186 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 bmse001186 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001186 3 2 bmse001186 3 3 bmse001186 3 4 bmse001186 3 5 bmse001186 3 6 bmse001186 3 7 bmse001186 3 8 bmse001186 3 9 bmse001186 3 10 bmse001186 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 1.28 'relative height' bmse001186 3 2 2.87 'relative height' bmse001186 3 3 2.48 'relative height' bmse001186 3 4 2.16 'relative height' bmse001186 3 5 3.82 'relative height' bmse001186 3 6 2.51 'relative height' bmse001186 3 7 4.17 'relative height' bmse001186 3 8 2.88 'relative height' bmse001186 3 9 3.21 'relative height' bmse001186 3 10 3.23 'relative height' bmse001186 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 1 131.1466 bmse001186 3 2 1 130.1829 bmse001186 3 3 1 127.9467 bmse001186 3 4 1 120.4988 bmse001186 3 5 1 39.6686 bmse001186 3 6 1 31.2249 bmse001186 3 7 1 25.7905 bmse001186 3 8 1 21.0924 bmse001186 3 9 1 19.9183 bmse001186 3 10 1 19.8651 bmse001186 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 8 131.1466 1 8 1 1 1 BMET001186 C9 bmse001186 3 10 1 6 19.8651 1 6 1 1 1 BMET001186 C2 bmse001186 3 2 1 9 130.1829 1 9 1 1 1 BMET001186 C4 bmse001186 3 3 1 4 127.9467 1 4 1 1 1 BMET001186 C6 bmse001186 3 4 1 7 120.4988 1 7 1 1 1 BMET001186 C5 bmse001186 3 5 1 1 39.6686 1 1 1 1 1 BMET001186 C10 bmse001186 3 6 1 2 31.2249 1 2 1 1 1 BMET001186 C8 bmse001186 3 7 1 3 25.7905 1 3 1 1 1 BMET001186 C7 bmse001186 3 8 1 10 21.0924 1 10 1 1 1 BMET001186 C3 bmse001186 3 9 1 5 19.9183 1 5 1 1 1 BMET001186 C1 bmse001186 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 bmse001186 _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 bmse001186 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 bmse001186 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001186 4 2 bmse001186 4 3 bmse001186 4 4 bmse001186 4 5 bmse001186 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 8.86 'relative height' bmse001186 4 2 10.15 'relative height' bmse001186 4 3 9.33 'relative height' bmse001186 4 4 10.35 'relative height' bmse001186 4 5 15.00 'relative height' bmse001186 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 1 130.1732 bmse001186 4 2 1 127.9391 bmse001186 4 3 1 120.4893 bmse001186 4 4 1 39.6600 bmse001186 4 5 1 31.2192 bmse001186 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 bmse001186 _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 bmse001186 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 bmse001186 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001186 5 2 bmse001186 5 3 bmse001186 5 4 bmse001186 5 5 bmse001186 5 6 bmse001186 5 7 bmse001186 5 8 bmse001186 5 9 bmse001186 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 6.43 'relative height' bmse001186 5 2 7.40 'relative height' bmse001186 5 3 6.73 'relative height' bmse001186 5 4 7.08 'relative height' bmse001186 5 5 10.39 'relative height' bmse001186 5 6 -10.70 'relative height' bmse001186 5 7 8.41 'relative height' bmse001186 5 8 10.84 'relative height' bmse001186 5 9 15.00 'relative height' bmse001186 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 1 130.1654 bmse001186 5 2 1 127.9316 bmse001186 5 3 1 120.4817 bmse001186 5 4 1 39.6528 bmse001186 5 5 1 31.2120 bmse001186 5 6 1 25.7774 bmse001186 5 7 1 21.0765 bmse001186 5 8 1 19.9038 bmse001186 5 9 1 19.8517 bmse001186 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 bmse001186 _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 bmse001186 6 2 H 1 'Full H' 12.99 ppm bmse001186 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 bmse001186 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001186 6 2 bmse001186 6 3 bmse001186 6 4 bmse001186 6 5 bmse001186 6 6 bmse001186 6 7 bmse001186 6 8 bmse001186 6 9 bmse001186 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 55706.19 'absolute height' bmse001186 6 2 48508.70 'absolute height' bmse001186 6 3 57898.48 'absolute height' bmse001186 6 4 30709.32 'absolute height' bmse001186 6 5 42887.39 'absolute height' bmse001186 6 6 35557.02 'absolute height' bmse001186 6 7 23346.52 'absolute height' bmse001186 6 8 201229.67 'absolute height' bmse001186 6 9 391479.96 'absolute height' bmse001186 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 1 130.1297 bmse001186 6 1 2 5.7109 bmse001186 6 2 1 127.8979 bmse001186 6 2 2 5.7798 bmse001186 6 3 1 120.5444 bmse001186 6 3 2 5.4536 bmse001186 6 4 1 39.4956 bmse001186 6 4 2 2.0826 bmse001186 6 5 1 31.3040 bmse001186 6 5 2 1.6629 bmse001186 6 6 1 25.6722 bmse001186 6 6 2 2.0981 bmse001186 6 7 1 25.6722 bmse001186 6 7 2 1.9893 bmse001186 6 8 1 20.9912 bmse001186 6 8 2 1.7148 bmse001186 6 9 1 19.7478 bmse001186 6 9 2 0.9014 bmse001186 6 stop_ save_