######################### # 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 bmse001137 _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' 16.0307 ppm bmse001137 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 bmse001137 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 1 2 bmse001137 1 3 bmse001137 1 4 bmse001137 1 5 bmse001137 1 6 bmse001137 1 7 bmse001137 1 8 bmse001137 1 9 bmse001137 1 10 bmse001137 1 11 bmse001137 1 12 bmse001137 1 13 bmse001137 1 14 bmse001137 1 15 bmse001137 1 16 bmse001137 1 17 bmse001137 1 18 bmse001137 1 19 bmse001137 1 20 bmse001137 1 21 bmse001137 1 22 bmse001137 1 23 bmse001137 1 24 bmse001137 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 0.90 'relative height' bmse001137 1 2 1.48 'relative height' bmse001137 1 3 2.15 'relative height' bmse001137 1 4 1.40 'relative height' bmse001137 1 5 0.84 'relative height' bmse001137 1 6 0.82 'relative height' bmse001137 1 7 1.09 'relative height' bmse001137 1 8 2.97 'relative height' bmse001137 1 9 0.44 'relative height' bmse001137 1 10 1.24 'relative height' bmse001137 1 11 15.00 'relative height' bmse001137 1 12 1.11 'relative height' bmse001137 1 13 1.92 'relative height' bmse001137 1 14 1.22 'relative height' bmse001137 1 15 1.16 'relative height' bmse001137 1 16 3.04 'relative height' bmse001137 1 17 2.83 'relative height' bmse001137 1 18 1.21 'relative height' bmse001137 1 19 1.07 'relative height' bmse001137 1 20 8.88 'relative height' bmse001137 1 21 9.16 'relative height' bmse001137 1 22 2.20 'relative height' bmse001137 1 23 5.59 'relative height' bmse001137 1 24 2.50 'relative height' bmse001137 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 5.3500 bmse001137 1 2 1 5.3426 bmse001137 1 3 1 5.3383 bmse001137 1 4 1 5.3321 bmse001137 1 5 1 5.3249 bmse001137 1 6 1 4.2964 bmse001137 1 7 1 4.0655 bmse001137 1 8 1 3.9449 bmse001137 1 9 1 3.8188 bmse001137 1 10 1 3.7397 bmse001137 1 11 1 3.2928 bmse001137 1 12 1 2.3207 bmse001137 1 13 1 2.3055 bmse001137 1 14 1 2.2900 bmse001137 1 15 1 2.0245 bmse001137 1 16 1 2.0121 bmse001137 1 17 1 2.0002 bmse001137 1 18 1 1.9870 bmse001137 1 19 1 1.5729 bmse001137 1 20 1 1.2886 bmse001137 1 21 1 1.2659 bmse001137 1 22 1 0.8923 bmse001137 1 23 1 0.8787 bmse001137 1 24 1 0.8646 bmse001137 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 bmse001137 _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' 236.7742 ppm bmse001137 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 bmse001137 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 3 2 bmse001137 3 3 bmse001137 3 4 bmse001137 3 5 bmse001137 3 6 bmse001137 3 7 bmse001137 3 8 bmse001137 3 9 bmse001137 3 10 bmse001137 3 11 bmse001137 3 12 bmse001137 3 13 bmse001137 3 14 bmse001137 3 15 bmse001137 3 16 bmse001137 3 17 bmse001137 3 18 bmse001137 3 19 bmse001137 3 20 bmse001137 3 21 bmse001137 3 22 bmse001137 3 23 bmse001137 3 24 bmse001137 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 0.39 'relative height' bmse001137 3 2 0.71 'relative height' bmse001137 3 3 1.12 'relative height' bmse001137 3 4 0.09 'relative height' bmse001137 3 5 0.09 'relative height' bmse001137 3 6 0.06 'relative height' bmse001137 3 7 0.07 'relative height' bmse001137 3 8 0.07 'relative height' bmse001137 3 9 0.13 'relative height' bmse001137 3 10 0.09 'relative height' bmse001137 3 11 0.74 'relative height' bmse001137 3 12 0.38 'relative height' bmse001137 3 13 1.20 'relative height' bmse001137 3 14 1.02 'relative height' bmse001137 3 15 0.98 'relative height' bmse001137 3 16 1.55 'relative height' bmse001137 3 17 0.66 'relative height' bmse001137 3 18 2.17 'relative height' bmse001137 3 19 0.88 'relative height' bmse001137 3 20 0.66 'relative height' bmse001137 3 21 1.79 'relative height' bmse001137 3 22 0.65 'relative height' bmse001137 3 23 1.27 'relative height' bmse001137 3 24 1.76 'relative height' bmse001137 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 1 173.9563 bmse001137 3 2 1 129.9810 bmse001137 3 3 1 129.6652 bmse001137 3 4 1 68.6824 bmse001137 3 5 1 68.6329 bmse001137 3 6 1 67.0854 bmse001137 3 7 1 66.1356 bmse001137 3 8 1 66.0784 bmse001137 3 9 1 65.2175 bmse001137 3 10 1 59.4091 bmse001137 3 11 1 54.2330 bmse001137 3 12 1 34.1152 bmse001137 3 13 1 31.9192 bmse001137 3 14 1 29.8092 bmse001137 3 15 1 29.7795 bmse001137 3 16 1 29.5564 bmse001137 3 17 1 29.3915 bmse001137 3 18 1 29.3389 bmse001137 3 19 1 29.2748 bmse001137 3 20 1 29.2593 bmse001137 3 21 1 27.2355 bmse001137 3 22 1 24.9242 bmse001137 3 23 1 22.6982 bmse001137 3 24 1 14.1494 bmse001137 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 32 173.9563 1 23 1 1 1 BMET001137 C26 bmse001137 3 10 1 14 59.4091 1 5 1 1 1 BMET001137 C22 bmse001137 3 11 1 11 54.2330 1 2 1 1 1 BMET001137 C2 bmse001137 3 12 1 28 34.1152 1 19 1 1 1 BMET001137 C20 bmse001137 3 2 1 29 129.9810 1 20 1 1 1 BMET001137 C13 bmse001137 3 21 1 25 27.2355 1 16 1 1 1 BMET001137 C14 bmse001137 3 22 1 23 24.9242 1 14 1 1 1 BMET001137 C19 bmse001137 3 24 1 31 14.1494 1 22 1 1 1 BMET001137 C1 bmse001137 3 3 1 30 129.6652 1 21 1 1 1 BMET001137 C12 bmse001137 3 4 1 33 68.6824 1 24 1 1 1 BMET001137 C25 bmse001137 3 6 1 34 67.0854 1 25 1 1 1 BMET001137 C24 bmse001137 3 8 1 10 66.0784 1 1 1 1 1 BMET001137 C21 bmse001137 3 9 1 35 65.2175 1 26 1 1 1 BMET001137 C23 bmse001137 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 bmse001137 _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' 236.7742 ppm bmse001137 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 bmse001137 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 4 2 bmse001137 4 3 bmse001137 4 4 bmse001137 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' bmse001137 4 2 9.64 'relative height' bmse001137 4 3 1.89 'relative height' bmse001137 4 4 1.87 'relative height' bmse001137 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 1 129.9828 bmse001137 4 2 1 129.6659 bmse001137 4 3 1 68.6846 bmse001137 4 4 1 68.6355 bmse001137 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 bmse001137 _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' 236.7742 ppm bmse001137 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 bmse001137 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 5 2 bmse001137 5 3 bmse001137 5 4 bmse001137 5 5 bmse001137 5 6 bmse001137 5 7 bmse001137 5 8 bmse001137 5 9 bmse001137 5 10 bmse001137 5 11 bmse001137 5 12 bmse001137 5 13 bmse001137 5 14 bmse001137 5 15 bmse001137 5 16 bmse001137 5 17 bmse001137 5 18 bmse001137 5 19 bmse001137 5 20 bmse001137 5 21 bmse001137 5 22 bmse001137 5 23 bmse001137 5 24 bmse001137 5 25 bmse001137 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 -771.38 'relative height' bmse001137 5 2 -571.13 'relative height' bmse001137 5 3 -108.62 'relative height' bmse001137 5 4 -99.78 'relative height' bmse001137 5 5 85.37 'relative height' bmse001137 5 6 85.01 'relative height' bmse001137 5 7 90.55 'relative height' bmse001137 5 8 90.72 'relative height' bmse001137 5 9 163.28 'relative height' bmse001137 5 10 99.53 'relative height' bmse001137 5 11 92.80 'relative height' bmse001137 5 12 -686.12 'relative height' bmse001137 5 13 358.93 'relative height' bmse001137 5 14 802.02 'relative height' bmse001137 5 15 609.16 'relative height' bmse001137 5 16 926.27 'relative height' bmse001137 5 17 771.75 'relative height' bmse001137 5 18 355.22 'relative height' bmse001137 5 19 1073.33 'relative height' bmse001137 5 20 347.62 'relative height' bmse001137 5 21 467.85 'relative height' bmse001137 5 22 1696.33 'relative height' bmse001137 5 23 494.22 'relative height' bmse001137 5 24 936.24 'relative height' bmse001137 5 25 -770.73 'relative height' bmse001137 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 1 130.0005 bmse001137 5 2 1 129.6834 bmse001137 5 3 1 68.7028 bmse001137 5 4 1 68.6532 bmse001137 5 5 1 67.1013 bmse001137 5 6 1 67.0606 bmse001137 5 7 1 66.1527 bmse001137 5 8 1 66.0955 bmse001137 5 9 1 65.2365 bmse001137 5 10 1 59.4299 bmse001137 5 11 1 59.3942 bmse001137 5 12 1 54.2519 bmse001137 5 13 1 34.1339 bmse001137 5 14 1 31.9370 bmse001137 5 15 1 29.8273 bmse001137 5 16 1 29.7980 bmse001137 5 17 1 29.5739 bmse001137 5 18 1 29.4133 bmse001137 5 19 1 29.3575 bmse001137 5 20 1 29.2955 bmse001137 5 21 1 29.2776 bmse001137 5 22 1 27.2543 bmse001137 5 23 1 24.9426 bmse001137 5 24 1 22.7160 bmse001137 5 25 1 14.1669 bmse001137 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 bmse001137 _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' 165.6393 ppm bmse001137 6 2 H 1 'Full H' 13.3375 ppm bmse001137 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 bmse001137 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 6 2 bmse001137 6 3 bmse001137 6 4 bmse001137 6 5 bmse001137 6 6 bmse001137 6 7 bmse001137 6 8 bmse001137 6 9 bmse001137 6 10 bmse001137 6 11 bmse001137 6 12 bmse001137 6 13 bmse001137 6 14 bmse001137 6 15 bmse001137 6 16 bmse001137 6 17 bmse001137 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 106975.24 'absolute height' bmse001137 6 2 35936.83 'absolute height' bmse001137 6 3 36419.31 'absolute height' bmse001137 6 4 38541.08 'absolute height' bmse001137 6 5 94096.38 'absolute height' bmse001137 6 6 84085.88 'absolute height' bmse001137 6 7 82960.58 'absolute height' bmse001137 6 8 537375.81 'absolute height' bmse001137 6 9 84187.44 'absolute height' bmse001137 6 10 179845.93 'absolute height' bmse001137 6 11 61681.91 'absolute height' bmse001137 6 12 365752.81 'absolute height' bmse001137 6 13 59683.08 'absolute height' bmse001137 6 14 44040.54 'absolute height' bmse001137 6 15 83185.91 'absolute height' bmse001137 6 16 5469.40 'absolute height' bmse001137 6 17 86332.26 'absolute height' bmse001137 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 1 129.7258 bmse001137 6 1 2 5.3358 bmse001137 6 2 1 68.5836 bmse001137 6 2 2 3.9341 bmse001137 6 3 1 66.9972 bmse001137 6 3 2 3.8167 bmse001137 6 4 1 66.9708 bmse001137 6 4 2 3.9100 bmse001137 6 5 1 65.9925 bmse001137 6 5 2 3.7373 bmse001137 6 6 1 65.0936 bmse001137 6 6 2 4.0619 bmse001137 6 7 1 59.3034 bmse001137 6 7 2 4.2934 bmse001137 6 8 1 54.1477 bmse001137 6 8 2 3.2882 bmse001137 6 9 1 34.0214 bmse001137 6 9 2 2.3053 bmse001137 6 10 1 27.2739 bmse001137 6 10 2 2.0041 bmse001137 6 11 1 31.9261 bmse001137 6 11 2 1.2563 bmse001137 6 12 1 29.3184 bmse001137 6 12 2 1.2801 bmse001137 6 13 1 24.7661 bmse001137 6 13 2 1.5674 bmse001137 6 14 1 22.6779 bmse001137 6 14 2 1.2801 bmse001137 6 15 1 14.0745 bmse001137 6 15 2 0.8766 bmse001137 6 16 1 31.8923 bmse001137 6 16 2 1.4659 bmse001137 6 17 1 29.7871 bmse001137 6 17 2 1.3270 bmse001137 6 stop_ save_