######################### # 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 bmse001180 _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 bmse001180 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 bmse001180 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 1 2 bmse001180 1 3 bmse001180 1 4 bmse001180 1 5 bmse001180 1 6 bmse001180 1 7 bmse001180 1 8 bmse001180 1 9 bmse001180 1 10 bmse001180 1 11 bmse001180 1 12 bmse001180 1 13 bmse001180 1 14 bmse001180 1 15 bmse001180 1 16 bmse001180 1 17 bmse001180 1 18 bmse001180 1 19 bmse001180 1 20 bmse001180 1 21 bmse001180 1 22 bmse001180 1 23 bmse001180 1 24 bmse001180 1 25 bmse001180 1 26 bmse001180 1 27 bmse001180 1 28 bmse001180 1 29 bmse001180 1 30 bmse001180 1 31 bmse001180 1 32 bmse001180 1 33 bmse001180 1 34 bmse001180 1 35 bmse001180 1 36 bmse001180 1 37 bmse001180 1 38 bmse001180 1 39 bmse001180 1 40 bmse001180 1 41 bmse001180 1 42 bmse001180 1 43 bmse001180 1 44 bmse001180 1 45 bmse001180 1 46 bmse001180 1 47 bmse001180 1 48 bmse001180 1 49 bmse001180 1 50 bmse001180 1 51 bmse001180 1 52 bmse001180 1 53 bmse001180 1 54 bmse001180 1 55 bmse001180 1 56 bmse001180 1 57 bmse001180 1 58 bmse001180 1 59 bmse001180 1 60 bmse001180 1 61 bmse001180 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 0.25 'relative height' bmse001180 1 2 0.24 'relative height' bmse001180 1 3 0.30 'relative height' bmse001180 1 4 0.31 'relative height' bmse001180 1 5 0.53 'relative height' bmse001180 1 6 0.57 'relative height' bmse001180 1 7 0.34 'relative height' bmse001180 1 8 0.31 'relative height' bmse001180 1 9 0.32 'relative height' bmse001180 1 10 0.31 'relative height' bmse001180 1 11 0.83 'relative height' bmse001180 1 12 0.91 'relative height' bmse001180 1 13 0.69 'relative height' bmse001180 1 14 0.74 'relative height' bmse001180 1 15 0.49 'relative height' bmse001180 1 16 0.45 'relative height' bmse001180 1 17 0.59 'relative height' bmse001180 1 18 0.52 'relative height' bmse001180 1 19 0.28 'relative height' bmse001180 1 20 0.63 'relative height' bmse001180 1 21 0.88 'relative height' bmse001180 1 22 0.82 'relative height' bmse001180 1 23 0.59 'relative height' bmse001180 1 24 0.17 'relative height' bmse001180 1 25 0.17 'relative height' bmse001180 1 26 0.91 'relative height' bmse001180 1 27 15.00 'relative height' bmse001180 1 28 0.63 'relative height' bmse001180 1 29 0.56 'relative height' bmse001180 1 30 0.47 'relative height' bmse001180 1 31 0.49 'relative height' bmse001180 1 32 0.43 'relative height' bmse001180 1 33 0.42 'relative height' bmse001180 1 34 0.38 'relative height' bmse001180 1 35 0.45 'relative height' bmse001180 1 36 0.45 'relative height' bmse001180 1 37 0.47 'relative height' bmse001180 1 38 0.45 'relative height' bmse001180 1 39 0.47 'relative height' bmse001180 1 40 0.46 'relative height' bmse001180 1 41 0.47 'relative height' bmse001180 1 42 0.43 'relative height' bmse001180 1 43 7.45 'relative height' bmse001180 1 44 6.94 'relative height' bmse001180 1 45 0.22 'relative height' bmse001180 1 46 0.26 'relative height' bmse001180 1 47 7.67 'relative height' bmse001180 1 48 0.43 'relative height' bmse001180 1 49 7.21 'relative height' bmse001180 1 50 0.50 'relative height' bmse001180 1 51 0.50 'relative height' bmse001180 1 52 0.57 'relative height' bmse001180 1 53 0.57 'relative height' bmse001180 1 54 0.50 'relative height' bmse001180 1 55 0.48 'relative height' bmse001180 1 56 0.52 'relative height' bmse001180 1 57 0.50 'relative height' bmse001180 1 58 1.09 'relative height' bmse001180 1 59 1.14 'relative height' bmse001180 1 60 1.04 'relative height' bmse001180 1 61 0.93 'relative height' bmse001180 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 1.8829 bmse001180 1 2 1 1.8805 bmse001180 1 3 1 1.8661 bmse001180 1 4 1 1.8637 bmse001180 1 5 1 1.8578 bmse001180 1 6 1 1.8410 bmse001180 1 7 1 1.8351 bmse001180 1 8 1 1.8327 bmse001180 1 9 1 1.8183 bmse001180 1 10 1 1.8159 bmse001180 1 11 1 1.6203 bmse001180 1 12 1 1.6042 bmse001180 1 13 1 1.5954 bmse001180 1 14 1 1.5794 bmse001180 1 15 1 1.5572 bmse001180 1 16 1 1.5402 bmse001180 1 17 1 1.5291 bmse001180 1 18 1 1.5122 bmse001180 1 19 1 1.4626 bmse001180 1 20 1 1.4489 bmse001180 1 21 1 1.4352 bmse001180 1 22 1 1.4215 bmse001180 1 23 1 1.4080 bmse001180 1 24 1 1.3303 bmse001180 1 25 1 1.3287 bmse001180 1 26 1 1.3073 bmse001180 1 27 1 1.2999 bmse001180 1 28 1 1.2915 bmse001180 1 29 1 1.2845 bmse001180 1 30 1 1.2795 bmse001180 1 31 1 1.2684 bmse001180 1 32 1 1.2634 bmse001180 1 33 1 1.2565 bmse001180 1 34 1 1.2406 bmse001180 1 35 1 1.0775 bmse001180 1 36 1 1.0750 bmse001180 1 37 1 1.0704 bmse001180 1 38 1 1.0680 bmse001180 1 39 1 1.0606 bmse001180 1 40 1 1.0582 bmse001180 1 41 1 1.0535 bmse001180 1 42 1 1.0511 bmse001180 1 43 1 0.9849 bmse001180 1 44 1 0.9712 bmse001180 1 45 1 0.9196 bmse001180 1 46 1 0.9158 bmse001180 1 47 1 0.9060 bmse001180 1 48 1 0.9018 bmse001180 1 49 1 0.8923 bmse001180 1 50 1 0.4132 bmse001180 1 51 1 0.4111 bmse001180 1 52 1 0.4029 bmse001180 1 53 1 0.4008 bmse001180 1 54 1 0.3965 bmse001180 1 55 1 0.3944 bmse001180 1 56 1 0.3860 bmse001180 1 57 1 0.3840 bmse001180 1 58 1 0.2310 bmse001180 1 59 1 0.2238 bmse001180 1 60 1 0.2207 bmse001180 1 61 1 0.2136 bmse001180 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 bmse001180 _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 bmse001180 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 bmse001180 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 3 2 bmse001180 3 3 bmse001180 3 4 bmse001180 3 5 bmse001180 3 6 bmse001180 3 7 bmse001180 3 8 bmse001180 3 9 bmse001180 3 10 bmse001180 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 2.46 'relative height' bmse001180 3 2 4.72 'relative height' bmse001180 3 3 1.33 'relative height' bmse001180 3 4 5.82 'relative height' bmse001180 3 5 4.87 'relative height' bmse001180 3 6 5.21 'relative height' bmse001180 3 7 4.00 'relative height' bmse001180 3 8 6.46 'relative height' bmse001180 3 9 6.42 'relative height' bmse001180 3 10 6.25 'relative height' bmse001180 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 80.5960 bmse001180 3 2 1 36.6247 bmse001180 3 3 1 34.6537 bmse001180 3 4 1 34.4013 bmse001180 3 5 1 32.2008 bmse001180 3 6 1 25.8497 bmse001180 3 7 1 24.9689 bmse001180 3 8 1 20.0601 bmse001180 3 9 1 19.9766 bmse001180 3 10 1 13.3980 bmse001180 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 5 80.5960 1 3 1 1 1 BMET001180 C9 bmse001180 3 10 1 6 13.3980 1 4 1 1 1 BMET001180 C6 bmse001180 3 2 1 9 36.6247 1 7 1 1 1 BMET001180 C4 bmse001180 3 3 1 3 34.6537 1 1 1 1 1 BMET001180 C10 bmse001180 3 4 1 4 34.4013 1 2 1 1 1 BMET001180 C8 bmse001180 3 5 1 8 32.2008 1 6 1 1 1 BMET001180 C7 bmse001180 3 6 1 7 25.8497 1 5 1 1 1 BMET001180 C5 bmse001180 3 7 1 10 24.9689 1 8 1 1 1 BMET001180 C3 bmse001180 3 8 1 11 20.0601 1 9 1 1 1 BMET001180 C1 bmse001180 3 9 1 12 19.9766 1 10 1 1 1 BMET001180 C2 bmse001180 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 bmse001180 _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 bmse001180 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 bmse001180 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 4 2 bmse001180 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 9.47 'relative height' bmse001180 4 2 15.00 'relative height' bmse001180 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 34.3967 bmse001180 4 2 1 32.1989 bmse001180 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 bmse001180 _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 bmse001180 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 bmse001180 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 5 2 bmse001180 5 3 bmse001180 5 4 bmse001180 5 5 bmse001180 5 6 bmse001180 5 7 bmse001180 5 8 bmse001180 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 -6.05 'relative height' bmse001180 5 2 5.61 'relative height' bmse001180 5 3 7.79 'relative height' bmse001180 5 4 -15.00 'relative height' bmse001180 5 5 13.81 'relative height' bmse001180 5 6 12.48 'relative height' bmse001180 5 7 7.01 'relative height' bmse001180 5 8 -12.75 'relative height' bmse001180 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 36.6276 bmse001180 5 2 1 34.4006 bmse001180 5 3 1 32.2036 bmse001180 5 4 1 25.8516 bmse001180 5 5 1 24.9698 bmse001180 5 6 1 20.0630 bmse001180 5 7 1 19.9772 bmse001180 5 8 1 13.4002 bmse001180 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 bmse001180 _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 bmse001180 6 2 H 1 'Full H' 12.99 ppm bmse001180 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 bmse001180 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001180 6 2 bmse001180 6 3 bmse001180 6 4 bmse001180 6 5 bmse001180 6 6 bmse001180 6 7 bmse001180 6 8 bmse001180 6 9 bmse001180 6 10 bmse001180 6 11 bmse001180 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 68652.62 'absolute height' bmse001180 6 2 61740.65 'absolute height' bmse001180 6 3 78522.44 'absolute height' bmse001180 6 4 60875.88 'absolute height' bmse001180 6 5 70305.37 'absolute height' bmse001180 6 6 55302.55 'absolute height' bmse001180 6 7 381651.98 'absolute height' bmse001180 6 8 294082.50 'absolute height' bmse001180 6 9 310914.28 'absolute height' bmse001180 6 10 64988.16 'absolute height' bmse001180 6 11 62172.19 'absolute height' bmse001180 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 36.6468 bmse001180 6 1 2 1.5348 bmse001180 6 2 1 36.6318 bmse001180 6 2 2 1.2774 bmse001180 6 3 1 34.3367 bmse001180 6 3 2 1.0704 bmse001180 6 4 1 32.2816 bmse001180 6 4 2 1.4350 bmse001180 6 5 1 25.7672 bmse001180 6 5 2 1.6014 bmse001180 6 6 1 25.8095 bmse001180 6 6 2 1.8567 bmse001180 6 7 1 24.7957 bmse001180 6 7 2 1.3023 bmse001180 6 8 1 19.9801 bmse001180 6 8 2 0.9813 bmse001180 6 9 1 19.7689 bmse001180 6 9 2 0.9010 bmse001180 6 10 1 13.4750 bmse001180 6 10 2 0.2335 bmse001180 6 11 1 13.4750 bmse001180 6 11 2 0.4086 bmse001180 6 stop_ save_