######################### # 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 bmse001163 _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 bmse001163 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 bmse001163 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001163 1 2 bmse001163 1 3 bmse001163 1 4 bmse001163 1 5 bmse001163 1 6 bmse001163 1 7 bmse001163 1 8 bmse001163 1 9 bmse001163 1 10 bmse001163 1 11 bmse001163 1 12 bmse001163 1 13 bmse001163 1 14 bmse001163 1 15 bmse001163 1 16 bmse001163 1 17 bmse001163 1 18 bmse001163 1 19 bmse001163 1 20 bmse001163 1 21 bmse001163 1 22 bmse001163 1 23 bmse001163 1 24 bmse001163 1 25 bmse001163 1 26 bmse001163 1 27 bmse001163 1 28 bmse001163 1 29 bmse001163 1 30 bmse001163 1 31 bmse001163 1 32 bmse001163 1 33 bmse001163 1 34 bmse001163 1 35 bmse001163 1 36 bmse001163 1 37 bmse001163 1 38 bmse001163 1 39 bmse001163 1 40 bmse001163 1 41 bmse001163 1 42 bmse001163 1 43 bmse001163 1 44 bmse001163 1 45 bmse001163 1 46 bmse001163 1 47 bmse001163 1 48 bmse001163 1 49 bmse001163 1 50 bmse001163 1 51 bmse001163 1 52 bmse001163 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 0.05 'relative height' bmse001163 1 2 0.11 'relative height' bmse001163 1 3 0.18 'relative height' bmse001163 1 4 0.18 'relative height' bmse001163 1 5 0.10 'relative height' bmse001163 1 6 0.04 'relative height' bmse001163 1 7 0.10 'relative height' bmse001163 1 8 0.11 'relative height' bmse001163 1 9 0.12 'relative height' bmse001163 1 10 0.23 'relative height' bmse001163 1 11 0.18 'relative height' bmse001163 1 12 0.19 'relative height' bmse001163 1 13 0.15 'relative height' bmse001163 1 14 0.18 'relative height' bmse001163 1 15 0.30 'relative height' bmse001163 1 16 0.19 'relative height' bmse001163 1 17 0.16 'relative height' bmse001163 1 18 0.08 'relative height' bmse001163 1 19 0.22 'relative height' bmse001163 1 20 0.24 'relative height' bmse001163 1 21 0.60 'relative height' bmse001163 1 22 0.55 'relative height' bmse001163 1 23 0.62 'relative height' bmse001163 1 24 0.62 'relative height' bmse001163 1 25 0.26 'relative height' bmse001163 1 26 0.19 'relative height' bmse001163 1 27 0.49 'relative height' bmse001163 1 28 0.39 'relative height' bmse001163 1 29 0.59 'relative height' bmse001163 1 30 0.58 'relative height' bmse001163 1 31 0.35 'relative height' bmse001163 1 32 0.28 'relative height' bmse001163 1 33 0.12 'relative height' bmse001163 1 34 0.05 'relative height' bmse001163 1 35 0.03 'relative height' bmse001163 1 36 0.31 'relative height' bmse001163 1 37 0.28 'relative height' bmse001163 1 38 0.15 'relative height' bmse001163 1 39 0.18 'relative height' bmse001163 1 40 0.11 'relative height' bmse001163 1 41 0.27 'relative height' bmse001163 1 42 0.12 'relative height' bmse001163 1 43 0.30 'relative height' bmse001163 1 44 0.41 'relative height' bmse001163 1 45 0.33 'relative height' bmse001163 1 46 0.12 'relative height' bmse001163 1 47 0.03 'relative height' bmse001163 1 48 1.06 'relative height' bmse001163 1 49 15.00 'relative height' bmse001163 1 50 0.64 'relative height' bmse001163 1 51 1.52 'relative height' bmse001163 1 52 0.66 'relative height' bmse001163 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 3.8888 bmse001163 1 2 1 3.8787 bmse001163 1 3 1 3.8706 bmse001163 1 4 1 3.8604 bmse001163 1 5 1 3.8511 bmse001163 1 6 1 3.8410 bmse001163 1 7 1 3.7428 bmse001163 1 8 1 3.7351 bmse001163 1 9 1 3.7289 bmse001163 1 10 1 3.7204 bmse001163 1 11 1 3.7123 bmse001163 1 12 1 3.7061 bmse001163 1 13 1 3.6984 bmse001163 1 14 1 3.6699 bmse001163 1 15 1 3.6599 bmse001163 1 16 1 3.6496 bmse001163 1 17 1 3.6370 bmse001163 1 18 1 3.6270 bmse001163 1 19 1 3.5498 bmse001163 1 20 1 3.5420 bmse001163 1 21 1 3.5304 bmse001163 1 22 1 3.5226 bmse001163 1 23 1 3.5131 bmse001163 1 24 1 3.5009 bmse001163 1 25 1 3.4937 bmse001163 1 26 1 3.4872 bmse001163 1 27 1 3.4817 bmse001163 1 28 1 3.4739 bmse001163 1 29 1 3.4686 bmse001163 1 30 1 3.4606 bmse001163 1 31 1 3.4553 bmse001163 1 32 1 3.4473 bmse001163 1 33 1 3.4419 bmse001163 1 34 1 3.4286 bmse001163 1 35 1 3.3893 bmse001163 1 36 1 2.7623 bmse001163 1 37 1 2.7522 bmse001163 1 38 1 2.3731 bmse001163 1 39 1 2.3626 bmse001163 1 40 1 2.3491 bmse001163 1 41 1 1.7603 bmse001163 1 42 1 1.6041 bmse001163 1 43 1 1.5908 bmse001163 1 44 1 1.5769 bmse001163 1 45 1 1.5621 bmse001163 1 46 1 1.5485 bmse001163 1 47 1 1.4267 bmse001163 1 48 1 1.2970 bmse001163 1 49 1 1.2545 bmse001163 1 50 1 0.8939 bmse001163 1 51 1 0.8802 bmse001163 1 52 1 0.8661 bmse001163 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 bmse001163 _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 bmse001163 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 bmse001163 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001163 3 2 bmse001163 3 3 bmse001163 3 4 bmse001163 3 5 bmse001163 3 6 bmse001163 3 7 bmse001163 3 8 bmse001163 3 9 bmse001163 3 10 bmse001163 3 11 bmse001163 3 12 bmse001163 3 13 bmse001163 3 14 bmse001163 3 15 bmse001163 3 16 bmse001163 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 4.51 'relative height' bmse001163 3 2 2.43 'relative height' bmse001163 3 3 5.02 'relative height' bmse001163 3 4 3.62 'relative height' bmse001163 3 5 3.70 'relative height' bmse001163 3 6 15.00 'relative height' bmse001163 3 7 3.31 'relative height' bmse001163 3 8 5.81 'relative height' bmse001163 3 9 3.69 'relative height' bmse001163 3 10 2.89 'relative height' bmse001163 3 11 3.51 'relative height' bmse001163 3 12 2.92 'relative height' bmse001163 3 13 4.99 'relative height' bmse001163 3 14 4.06 'relative height' bmse001163 3 15 3.51 'relative height' bmse001163 3 16 4.36 'relative height' bmse001163 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 72.5112 bmse001163 3 2 1 71.8669 bmse001163 3 3 1 70.4300 bmse001163 3 4 1 64.2873 bmse001163 3 5 1 31.9416 bmse001163 3 6 1 29.7159 bmse001163 3 7 1 29.6947 bmse001163 3 8 1 29.6793 bmse001163 3 9 1 29.6294 bmse001163 3 10 1 29.6068 bmse001163 3 11 1 29.5788 bmse001163 3 12 1 29.4769 bmse001163 3 13 1 29.3834 bmse001163 3 14 1 26.0881 bmse001163 3 15 1 22.7132 bmse001163 3 16 1 14.1499 bmse001163 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 22 72.5112 1 19 1 1 1 BMET001163 C20 bmse001163 3 14 1 16 26.0881 1 13 1 1 1 BMET001163 C16 bmse001163 3 15 1 19 22.7132 1 16 1 1 1 BMET001163 C2 bmse001163 3 16 1 21 14.1499 1 18 1 1 1 BMET001163 C1 bmse001163 3 2 1 20 71.8669 1 17 1 1 1 BMET001163 C18 bmse001163 3 3 1 23 70.4300 1 20 1 1 1 BMET001163 C21 bmse001163 3 4 1 24 64.2873 1 21 1 1 1 BMET001163 C19 bmse001163 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 bmse001163 _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 bmse001163 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 bmse001163 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001163 4 2 bmse001163 4 3 bmse001163 4 4 bmse001163 4 5 bmse001163 4 6 bmse001163 4 7 bmse001163 4 8 bmse001163 4 9 bmse001163 4 10 bmse001163 4 11 bmse001163 4 12 bmse001163 4 13 bmse001163 4 14 bmse001163 4 15 bmse001163 4 16 bmse001163 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 -8.44 'relative height' bmse001163 4 2 -7.37 'relative height' bmse001163 4 3 7.00 'relative height' bmse001163 4 4 -9.16 'relative height' bmse001163 4 5 -5.02 'relative height' bmse001163 4 6 -15.00 'relative height' bmse001163 4 7 -3.77 'relative height' bmse001163 4 8 -6.61 'relative height' bmse001163 4 9 -2.57 'relative height' bmse001163 4 10 -4.82 'relative height' bmse001163 4 11 -3.29 'relative height' bmse001163 4 12 -4.80 'relative height' bmse001163 4 13 -4.25 'relative height' bmse001163 4 14 -6.03 'relative height' bmse001163 4 15 -5.76 'relative height' bmse001163 4 16 2.65 'relative height' bmse001163 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 72.5046 bmse001163 4 2 1 71.8614 bmse001163 4 3 1 70.4232 bmse001163 4 4 1 64.2809 bmse001163 4 5 1 31.9351 bmse001163 4 6 1 29.7104 bmse001163 4 7 1 29.6963 bmse001163 4 8 1 29.6737 bmse001163 4 9 1 29.6246 bmse001163 4 10 1 29.6009 bmse001163 4 11 1 29.5744 bmse001163 4 12 1 29.4708 bmse001163 4 13 1 29.3767 bmse001163 4 14 1 26.0815 bmse001163 4 15 1 22.7069 bmse001163 4 16 1 14.1439 bmse001163 4 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 bmse001163 _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 bmse001163 6 2 H 1 'Full H' 12.99 ppm bmse001163 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 bmse001163 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001163 6 2 bmse001163 6 3 bmse001163 6 4 bmse001163 6 5 bmse001163 6 6 bmse001163 6 7 bmse001163 6 8 bmse001163 6 9 bmse001163 6 10 bmse001163 6 11 bmse001163 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 237102.89 'absolute height' bmse001163 6 2 300673.23 'absolute height' bmse001163 6 3 152183.91 'absolute height' bmse001163 6 4 144561.55 'absolute height' bmse001163 6 5 141507.09 'absolute height' bmse001163 6 6 64642.13 'absolute height' bmse001163 6 7 2680889.15 'absolute height' bmse001163 6 8 153612.69 'absolute height' bmse001163 6 9 97311.03 'absolute height' bmse001163 6 10 206217.95 'absolute height' bmse001163 6 11 115219.18 'absolute height' bmse001163 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 72.5522 bmse001163 6 1 2 3.5193 bmse001163 6 2 1 71.9150 bmse001163 6 2 2 3.4595 bmse001163 6 3 1 70.4019 bmse001163 6 3 2 3.8641 bmse001163 6 4 1 64.3492 bmse001163 6 4 2 3.7131 bmse001163 6 5 1 64.3492 bmse001163 6 5 2 3.6447 bmse001163 6 6 1 31.9824 bmse001163 6 6 2 1.2456 bmse001163 6 7 1 29.5103 bmse001163 6 7 2 1.2581 bmse001163 6 8 1 26.1112 bmse001163 6 8 2 1.3100 bmse001163 6 9 1 22.8151 bmse001163 6 9 2 1.2796 bmse001163 6 10 1 29.5103 bmse001163 6 10 2 1.5727 bmse001163 6 11 1 14.3174 bmse001163 6 11 2 0.8918 bmse001163 6 stop_ save_