######################### # 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 bmse001105 _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 bmse001105 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 bmse001105 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001105 1 2 bmse001105 1 3 bmse001105 1 4 bmse001105 1 5 bmse001105 1 6 bmse001105 1 7 bmse001105 1 8 bmse001105 1 9 bmse001105 1 10 bmse001105 1 11 bmse001105 1 12 bmse001105 1 13 bmse001105 1 14 bmse001105 1 15 bmse001105 1 16 bmse001105 1 17 bmse001105 1 18 bmse001105 1 19 bmse001105 1 20 bmse001105 1 21 bmse001105 1 22 bmse001105 1 23 bmse001105 1 24 bmse001105 1 25 bmse001105 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 0.24 'relative height' bmse001105 1 2 0.31 'relative height' bmse001105 1 3 1.19 'relative height' bmse001105 1 4 2.86 'relative height' bmse001105 1 5 2.80 'relative height' bmse001105 1 6 1.13 'relative height' bmse001105 1 7 0.29 'relative height' bmse001105 1 8 0.24 'relative height' bmse001105 1 9 0.32 'relative height' bmse001105 1 10 0.18 'relative height' bmse001105 1 11 0.19 'relative height' bmse001105 1 12 0.55 'relative height' bmse001105 1 13 0.69 'relative height' bmse001105 1 14 1.40 'relative height' bmse001105 1 15 1.34 'relative height' bmse001105 1 16 1.90 'relative height' bmse001105 1 17 5.08 'relative height' bmse001105 1 18 4.78 'relative height' bmse001105 1 19 2.06 'relative height' bmse001105 1 20 1.55 'relative height' bmse001105 1 21 14.17 'relative height' bmse001105 1 22 15.00 'relative height' bmse001105 1 23 3.49 'relative height' bmse001105 1 24 8.97 'relative height' bmse001105 1 25 3.98 'relative height' bmse001105 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 5.3704 bmse001105 1 2 1 5.3584 bmse001105 1 3 1 5.3478 bmse001105 1 4 1 5.3366 bmse001105 1 5 1 5.3332 bmse001105 1 6 1 5.3219 bmse001105 1 7 1 5.3111 bmse001105 1 8 1 5.2994 bmse001105 1 9 1 5.2238 bmse001105 1 10 1 4.3805 bmse001105 1 11 1 4.1784 bmse001105 1 12 1 3.9224 bmse001105 1 13 1 2.3226 bmse001105 1 14 1 2.3072 bmse001105 1 15 1 2.2928 bmse001105 1 16 1 2.0240 bmse001105 1 17 1 2.0114 bmse001105 1 18 1 1.9994 bmse001105 1 19 1 1.9860 bmse001105 1 20 1 1.5808 bmse001105 1 21 1 1.2892 bmse001105 1 22 1 1.2673 bmse001105 1 23 1 0.8930 bmse001105 1 24 1 0.8795 bmse001105 1 25 1 0.8653 bmse001105 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 bmse001105 _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 bmse001105 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 bmse001105 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001105 3 2 bmse001105 3 3 bmse001105 3 4 bmse001105 3 5 bmse001105 3 6 bmse001105 3 7 bmse001105 3 8 bmse001105 3 9 bmse001105 3 10 bmse001105 3 11 bmse001105 3 12 bmse001105 3 13 bmse001105 3 14 bmse001105 3 15 bmse001105 3 16 bmse001105 3 17 bmse001105 3 18 bmse001105 3 19 bmse001105 3 20 bmse001105 3 21 bmse001105 3 22 bmse001105 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 0.07 'relative height' bmse001105 3 2 1.26 'relative height' bmse001105 3 3 0.87 'relative height' bmse001105 3 4 0.05 'relative height' bmse001105 3 5 0.03 'relative height' bmse001105 3 6 0.03 'relative height' bmse001105 3 7 0.04 'relative height' bmse001105 3 8 0.06 'relative height' bmse001105 3 9 0.32 'relative height' bmse001105 3 10 0.45 'relative height' bmse001105 3 11 3.09 'relative height' bmse001105 3 12 0.69 'relative height' bmse001105 3 13 2.82 'relative height' bmse001105 3 14 2.08 'relative height' bmse001105 3 15 2.93 'relative height' bmse001105 3 16 3.10 'relative height' bmse001105 3 17 0.58 'relative height' bmse001105 3 18 3.52 'relative height' bmse001105 3 19 0.32 'relative height' bmse001105 3 20 0.62 'relative height' bmse001105 3 21 3.91 'relative height' bmse001105 3 22 3.73 'relative height' bmse001105 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 1 173.6231 bmse001105 3 2 1 129.9795 bmse001105 3 3 1 129.6477 bmse001105 3 4 1 70.5955 bmse001105 3 5 1 69.5134 bmse001105 3 6 1 66.8376 bmse001105 3 7 1 63.4417 bmse001105 3 8 1 62.7409 bmse001105 3 9 1 34.3024 bmse001105 3 10 1 34.1049 bmse001105 3 11 1 31.9282 bmse001105 3 12 1 29.8348 bmse001105 3 13 1 29.7955 bmse001105 3 14 1 29.5714 bmse001105 3 15 1 29.3603 bmse001105 3 16 1 29.3435 bmse001105 3 17 1 29.3041 bmse001105 3 18 1 27.2512 bmse001105 3 19 1 24.9540 bmse001105 3 20 1 24.8891 bmse001105 3 21 1 22.6985 bmse001105 3 22 1 14.1277 bmse001105 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 86 173.6231 1 67 1 1 1 BMET001105 C80 bmse001105 3 18 1 58 27.2512 1 39 1 1 1 BMET001105 C31 bmse001105 3 20 1 52 24.8891 1 33 1 1 1 BMET001105 C63 bmse001105 3 21 1 72 22.6985 1 53 1 1 1 BMET001105 C7 bmse001105 3 22 1 92 14.1277 1 73 1 1 1 BMET001105 C1 bmse001105 3 4 1 84 70.5955 1 65 1 1 1 BMET001105 C76 bmse001105 3 5 1 98 69.5134 1 79 1 1 1 BMET001105 C75 bmse001105 3 6 1 100 66.8376 1 81 1 1 1 BMET001105 C70 bmse001105 3 7 1 96 63.4417 1 77 1 1 1 BMET001105 C73 bmse001105 3 8 1 94 62.7409 1 75 1 1 1 BMET001105 C71 bmse001105 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 bmse001105 _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 bmse001105 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 bmse001105 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001105 4 2 bmse001105 4 3 bmse001105 4 4 bmse001105 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' bmse001105 4 2 10.51 'relative height' bmse001105 4 3 0.79 'relative height' bmse001105 4 4 0.43 'relative height' bmse001105 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 1 129.9861 bmse001105 4 2 1 129.6482 bmse001105 4 3 1 70.5628 bmse001105 4 4 1 69.5541 bmse001105 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 bmse001105 _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 bmse001105 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 bmse001105 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001105 5 2 bmse001105 5 3 bmse001105 5 4 bmse001105 5 5 bmse001105 5 6 bmse001105 5 7 bmse001105 5 8 bmse001105 5 9 bmse001105 5 10 bmse001105 5 11 bmse001105 5 12 bmse001105 5 13 bmse001105 5 14 bmse001105 5 15 bmse001105 5 16 bmse001105 5 17 bmse001105 5 18 bmse001105 5 19 bmse001105 5 20 bmse001105 5 21 bmse001105 5 22 bmse001105 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 4.24 'relative height' bmse001105 5 2 3.29 'relative height' bmse001105 5 3 0.28 'relative height' bmse001105 5 4 0.18 'relative height' bmse001105 5 5 -0.18 'relative height' bmse001105 5 6 -0.22 'relative height' bmse001105 5 7 -0.37 'relative height' bmse001105 5 8 -1.78 'relative height' bmse001105 5 9 -2.45 'relative height' bmse001105 5 10 -6.69 'relative height' bmse001105 5 11 -2.39 'relative height' bmse001105 5 12 -9.86 'relative height' bmse001105 5 13 -5.45 'relative height' bmse001105 5 14 -7.87 'relative height' bmse001105 5 15 -8.86 'relative height' bmse001105 5 16 -1.89 'relative height' bmse001105 5 17 -1.65 'relative height' bmse001105 5 18 -15.00 'relative height' bmse001105 5 19 -1.48 'relative height' bmse001105 5 20 -3.05 'relative height' bmse001105 5 21 -12.02 'relative height' bmse001105 5 22 12.25 'relative height' bmse001105 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 1 129.9778 bmse001105 5 2 1 129.6381 bmse001105 5 3 1 70.5371 bmse001105 5 4 1 69.5412 bmse001105 5 5 1 66.7935 bmse001105 5 6 1 63.4500 bmse001105 5 7 1 62.7262 bmse001105 5 8 1 34.3019 bmse001105 5 9 1 34.1050 bmse001105 5 10 1 31.9285 bmse001105 5 11 1 29.8354 bmse001105 5 12 1 29.7954 bmse001105 5 13 1 29.5714 bmse001105 5 14 1 29.3607 bmse001105 5 15 1 29.3455 bmse001105 5 16 1 29.3041 bmse001105 5 17 1 29.2383 bmse001105 5 18 1 27.2512 bmse001105 5 19 1 24.9530 bmse001105 5 20 1 24.8890 bmse001105 5 21 1 22.6983 bmse001105 5 22 1 14.1277 bmse001105 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 bmse001105 _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 bmse001105 6 2 H 1 'Full H' 12.99 ppm bmse001105 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 bmse001105 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001105 6 2 bmse001105 6 3 bmse001105 6 4 bmse001105 6 5 bmse001105 6 6 bmse001105 6 7 bmse001105 6 8 bmse001105 6 9 bmse001105 6 10 bmse001105 6 11 bmse001105 6 12 bmse001105 6 13 bmse001105 6 14 bmse001105 6 15 bmse001105 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 402313.47 'absolute height' bmse001105 6 2 78944.44 'absolute height' bmse001105 6 3 18263.27 'absolute height' bmse001105 6 4 60299.66 'absolute height' bmse001105 6 5 95961.71 'absolute height' bmse001105 6 6 64372.91 'absolute height' bmse001105 6 7 61688.64 'absolute height' bmse001105 6 8 236320.56 'absolute height' bmse001105 6 9 712786.32 'absolute height' bmse001105 6 10 215040.79 'absolute height' bmse001105 6 11 228772.74 'absolute height' bmse001105 6 12 140288.09 'absolute height' bmse001105 6 13 466094.91 'absolute height' bmse001105 6 14 1333978.01 'absolute height' bmse001105 6 15 293365.58 'absolute height' bmse001105 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 1 129.8346 bmse001105 6 1 2 5.3375 bmse001105 6 2 1 70.4322 bmse001105 6 2 2 5.2154 bmse001105 6 3 1 69.4260 bmse001105 6 3 2 3.9144 bmse001105 6 4 1 66.7687 bmse001105 6 4 2 3.9617 bmse001105 6 5 1 63.4922 bmse001105 6 5 2 3.9199 bmse001105 6 6 1 62.7182 bmse001105 6 6 2 4.1762 bmse001105 6 7 1 62.6150 bmse001105 6 7 2 4.3935 bmse001105 6 8 1 34.0087 bmse001105 6 8 2 2.2965 bmse001105 6 9 1 27.2070 bmse001105 6 9 2 2.0050 bmse001105 6 10 1 31.8608 bmse001105 6 10 2 1.2624 bmse001105 6 11 1 24.7409 bmse001105 6 11 2 1.5869 bmse001105 6 12 1 22.7521 bmse001105 6 12 2 1.2871 bmse001105 6 13 1 29.7527 bmse001105 6 13 2 1.3174 bmse001105 6 14 1 29.2754 bmse001105 6 14 2 1.2789 bmse001105 6 15 1 14.1206 bmse001105 6 15 2 0.8828 bmse001105 6 stop_ save_