######################### # 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 bmse001199 _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 bmse001199 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 bmse001199 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 1 2 bmse001199 1 3 bmse001199 1 4 bmse001199 1 5 bmse001199 1 6 bmse001199 1 7 bmse001199 1 8 bmse001199 1 9 bmse001199 1 10 bmse001199 1 11 bmse001199 1 12 bmse001199 1 13 bmse001199 1 14 bmse001199 1 15 bmse001199 1 16 bmse001199 1 17 bmse001199 1 18 bmse001199 1 19 bmse001199 1 20 bmse001199 1 21 bmse001199 1 22 bmse001199 1 23 bmse001199 1 24 bmse001199 1 25 bmse001199 1 26 bmse001199 1 27 bmse001199 1 28 bmse001199 1 29 bmse001199 1 30 bmse001199 1 31 bmse001199 1 32 bmse001199 1 33 bmse001199 1 34 bmse001199 1 35 bmse001199 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 2.20 'relative height' bmse001199 1 2 2.52 'relative height' bmse001199 1 3 1.91 'relative height' bmse001199 1 4 1.25 'relative height' bmse001199 1 5 1.09 'relative height' bmse001199 1 6 1.50 'relative height' bmse001199 1 7 0.94 'relative height' bmse001199 1 8 2.25 'relative height' bmse001199 1 9 2.41 'relative height' bmse001199 1 10 0.57 'relative height' bmse001199 1 11 0.88 'relative height' bmse001199 1 12 0.61 'relative height' bmse001199 1 13 4.58 'relative height' bmse001199 1 14 1.23 'relative height' bmse001199 1 15 0.91 'relative height' bmse001199 1 16 1.11 'relative height' bmse001199 1 17 0.97 'relative height' bmse001199 1 18 1.42 'relative height' bmse001199 1 19 0.60 'relative height' bmse001199 1 20 15.00 'relative height' bmse001199 1 21 1.72 'relative height' bmse001199 1 22 1.00 'relative height' bmse001199 1 23 0.95 'relative height' bmse001199 1 24 2.87 'relative height' bmse001199 1 25 2.71 'relative height' bmse001199 1 26 1.67 'relative height' bmse001199 1 27 1.74 'relative height' bmse001199 1 28 1.78 'relative height' bmse001199 1 29 8.81 'relative height' bmse001199 1 30 12.54 'relative height' bmse001199 1 31 10.38 'relative height' bmse001199 1 32 3.42 'relative height' bmse001199 1 33 1.85 'relative height' bmse001199 1 34 4.93 'relative height' bmse001199 1 35 2.52 'relative height' bmse001199 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 7.6724 bmse001199 1 2 1 7.6591 bmse001199 1 3 1 7.6560 bmse001199 1 4 1 7.4762 bmse001199 1 5 1 7.4649 bmse001199 1 6 1 7.4621 bmse001199 1 7 1 7.4590 bmse001199 1 8 1 7.4515 bmse001199 1 9 1 7.4370 bmse001199 1 10 1 7.4265 bmse001199 1 11 1 7.4234 bmse001199 1 12 1 7.4196 bmse001199 1 13 1 5.0786 bmse001199 1 14 1 3.5232 bmse001199 1 15 1 3.5130 bmse001199 1 16 1 3.5061 bmse001199 1 17 1 3.4987 bmse001199 1 18 1 3.4889 bmse001199 1 19 1 3.4581 bmse001199 1 20 1 3.3193 bmse001199 1 21 1 2.1758 bmse001199 1 22 1 1.7935 bmse001199 1 23 1 1.7868 bmse001199 1 24 1 1.3262 bmse001199 1 25 1 1.3185 bmse001199 1 26 1 1.2997 bmse001199 1 27 1 1.2853 bmse001199 1 28 1 1.2725 bmse001199 1 29 1 1.2523 bmse001199 1 30 1 1.2426 bmse001199 1 31 1 1.2388 bmse001199 1 32 1 1.2245 bmse001199 1 33 1 0.8959 bmse001199 1 34 1 0.8823 bmse001199 1 35 1 0.8681 bmse001199 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 bmse001199 _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 bmse001199 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 bmse001199 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 3 2 bmse001199 3 3 bmse001199 3 4 bmse001199 3 5 bmse001199 3 6 bmse001199 3 7 bmse001199 3 8 bmse001199 3 9 bmse001199 3 10 bmse001199 3 11 bmse001199 3 12 bmse001199 3 13 bmse001199 3 14 bmse001199 3 15 bmse001199 3 16 bmse001199 3 17 bmse001199 3 18 bmse001199 3 19 bmse001199 3 20 bmse001199 3 21 bmse001199 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 2.88 'relative height' bmse001199 3 2 1.57 'relative height' bmse001199 3 3 2.24 'relative height' bmse001199 3 4 1.05 'relative height' bmse001199 3 5 0.76 'relative height' bmse001199 3 6 0.75 'relative height' bmse001199 3 7 1.06 'relative height' bmse001199 3 8 0.48 'relative height' bmse001199 3 9 1.69 'relative height' bmse001199 3 10 0.40 'relative height' bmse001199 3 11 0.80 'relative height' bmse001199 3 12 0.82 'relative height' bmse001199 3 13 2.50 'relative height' bmse001199 3 14 2.20 'relative height' bmse001199 3 15 2.19 'relative height' bmse001199 3 16 2.34 'relative height' bmse001199 3 17 1.52 'relative height' bmse001199 3 18 1.26 'relative height' bmse001199 3 19 1.49 'relative height' bmse001199 3 20 2.98 'relative height' bmse001199 3 21 2.26 'relative height' bmse001199 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 1 133.2459 bmse001199 3 2 1 130.6893 bmse001199 3 3 1 129.1983 bmse001199 3 4 1 127.4270 bmse001199 3 5 1 67.3812 bmse001199 3 6 1 63.5908 bmse001199 3 7 1 49.6376 bmse001199 3 8 1 31.9170 bmse001199 3 9 1 31.8956 bmse001199 3 10 1 29.6663 bmse001199 3 11 1 29.6421 bmse001199 3 12 1 29.6276 bmse001199 3 13 1 29.5703 bmse001199 3 14 1 29.4303 bmse001199 3 15 1 29.3612 bmse001199 3 16 1 29.3236 bmse001199 3 17 1 29.2582 bmse001199 3 18 1 26.2977 bmse001199 3 19 1 22.9262 bmse001199 3 20 1 22.6849 bmse001199 3 21 1 14.1398 bmse001199 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 21 133.2459 1 19 1 1 1 BMET001199 C16 bmse001199 3 2 1 24 130.6893 1 22 1 1 1 BMET001199 C15 bmse001199 3 20 1 23 22.6849 1 21 1 1 1 BMET001199 C4 bmse001199 3 21 1 25 14.1398 1 23 1 1 1 BMET001199 C1 bmse001199 3 3 1 18 129.1983 1 16 1 1 1 BMET001199 C19 bmse001199 3 4 1 12 127.4270 1 10 1 1 1 BMET001199 C23 bmse001199 3 5 1 5 67.3812 1 3 1 1 1 BMET001199 C22 bmse001199 3 6 1 3 63.5908 1 1 1 1 1 BMET001199 C21 bmse001199 3 7 1 7 49.6376 1 5 1 1 1 BMET001199 C2 bmse001199 3 9 1 20 31.8956 1 18 1 1 1 BMET001199 C5 bmse001199 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 bmse001199 _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 bmse001199 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 bmse001199 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 4 2 bmse001199 4 3 bmse001199 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 14.67 'relative height' bmse001199 4 2 9.32 'relative height' bmse001199 4 3 15.00 'relative height' bmse001199 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 1 133.2487 bmse001199 4 2 1 130.6943 bmse001199 4 3 1 129.2039 bmse001199 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 bmse001199 _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 bmse001199 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 bmse001199 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 5 2 bmse001199 5 3 bmse001199 5 4 bmse001199 5 5 bmse001199 5 6 bmse001199 5 7 bmse001199 5 8 bmse001199 5 9 bmse001199 5 10 bmse001199 5 11 bmse001199 5 12 bmse001199 5 13 bmse001199 5 14 bmse001199 5 15 bmse001199 5 16 bmse001199 5 17 bmse001199 5 18 bmse001199 5 19 bmse001199 5 20 bmse001199 5 21 bmse001199 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 15.00 'relative height' bmse001199 5 2 8.42 'relative height' bmse001199 5 3 13.34 'relative height' bmse001199 5 4 -6.82 'relative height' bmse001199 5 5 -5.88 'relative height' bmse001199 5 6 8.98 'relative height' bmse001199 5 7 -2.10 'relative height' bmse001199 5 8 -4.63 'relative height' bmse001199 5 9 -2.52 'relative height' bmse001199 5 10 -3.49 'relative height' bmse001199 5 11 -3.68 'relative height' bmse001199 5 12 -11.37 'relative height' bmse001199 5 13 -10.63 'relative height' bmse001199 5 14 -5.72 'relative height' bmse001199 5 15 -7.95 'relative height' bmse001199 5 16 -9.52 'relative height' bmse001199 5 17 -10.73 'relative height' bmse001199 5 18 -7.15 'relative height' bmse001199 5 19 -9.39 'relative height' bmse001199 5 20 -11.16 'relative height' bmse001199 5 21 9.49 'relative height' bmse001199 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 1 133.2423 bmse001199 5 2 1 130.6893 bmse001199 5 3 1 129.1978 bmse001199 5 4 1 67.3796 bmse001199 5 5 1 63.5903 bmse001199 5 6 1 49.6367 bmse001199 5 7 1 31.9181 bmse001199 5 8 1 31.8955 bmse001199 5 9 1 29.6709 bmse001199 5 10 1 29.6420 bmse001199 5 11 1 29.6280 bmse001199 5 12 1 29.5764 bmse001199 5 13 1 29.5635 bmse001199 5 14 1 29.4296 bmse001199 5 15 1 29.3623 bmse001199 5 16 1 29.3242 bmse001199 5 17 1 29.2592 bmse001199 5 18 1 26.2982 bmse001199 5 19 1 22.9265 bmse001199 5 20 1 22.6831 bmse001199 5 21 1 14.1405 bmse001199 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 bmse001199 _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 bmse001199 6 2 H 1 'Full H' 12.99 ppm bmse001199 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 bmse001199 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 6 2 bmse001199 6 3 bmse001199 6 4 bmse001199 6 5 bmse001199 6 6 bmse001199 6 7 bmse001199 6 8 bmse001199 6 9 bmse001199 6 10 bmse001199 6 11 bmse001199 6 12 bmse001199 6 13 bmse001199 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 129580.17 'absolute height' bmse001199 6 2 57541.32 'absolute height' bmse001199 6 3 133353.20 'absolute height' bmse001199 6 4 167442.21 'absolute height' bmse001199 6 5 115453.35 'absolute height' bmse001199 6 6 519459.35 'absolute height' bmse001199 6 7 59431.51 'absolute height' bmse001199 6 8 506502.05 'absolute height' bmse001199 6 9 85444.82 'absolute height' bmse001199 6 10 94738.48 'absolute height' bmse001199 6 11 47209.94 'absolute height' bmse001199 6 12 60959.60 'absolute height' bmse001199 6 13 85981.04 'absolute height' bmse001199 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 1 133.2268 bmse001199 6 1 2 7.6673 bmse001199 6 2 1 130.5726 bmse001199 6 2 2 7.4719 bmse001199 6 3 1 129.1998 bmse001199 6 3 2 7.4489 bmse001199 6 4 1 67.2114 bmse001199 6 4 2 5.0825 bmse001199 6 5 1 63.4997 bmse001199 6 5 2 3.5140 bmse001199 6 6 1 49.5663 bmse001199 6 6 2 3.3280 bmse001199 6 7 1 31.7373 bmse001199 6 7 2 1.2719 bmse001199 6 8 1 29.2240 bmse001199 6 8 2 1.2522 bmse001199 6 9 1 29.0761 bmse001199 6 9 2 1.3339 bmse001199 6 10 1 26.2178 bmse001199 6 10 2 1.3396 bmse001199 6 11 1 22.6695 bmse001199 6 11 2 1.2832 bmse001199 6 12 1 22.9159 bmse001199 6 12 2 1.8021 bmse001199 6 13 1 14.1438 bmse001199 6 13 2 0.8940 bmse001199 6 stop_ save_