######################### # 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 bmse001202 _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 bmse001202 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 bmse001202 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001202 1 2 bmse001202 1 3 bmse001202 1 4 bmse001202 1 5 bmse001202 1 6 bmse001202 1 7 bmse001202 1 8 bmse001202 1 9 bmse001202 1 10 bmse001202 1 11 bmse001202 1 12 bmse001202 1 13 bmse001202 1 14 bmse001202 1 15 bmse001202 1 16 bmse001202 1 17 bmse001202 1 18 bmse001202 1 19 bmse001202 1 20 bmse001202 1 21 bmse001202 1 22 bmse001202 1 23 bmse001202 1 24 bmse001202 1 25 bmse001202 1 26 bmse001202 1 27 bmse001202 1 28 bmse001202 1 29 bmse001202 1 30 bmse001202 1 31 bmse001202 1 32 bmse001202 1 33 bmse001202 1 34 bmse001202 1 35 bmse001202 1 36 bmse001202 1 37 bmse001202 1 38 bmse001202 1 39 bmse001202 1 40 bmse001202 1 41 bmse001202 1 42 bmse001202 1 43 bmse001202 1 44 bmse001202 1 45 bmse001202 1 46 bmse001202 1 47 bmse001202 1 48 bmse001202 1 49 bmse001202 1 50 bmse001202 1 51 bmse001202 1 52 bmse001202 1 53 bmse001202 1 54 bmse001202 1 55 bmse001202 1 56 bmse001202 1 57 bmse001202 1 58 bmse001202 1 59 bmse001202 1 60 bmse001202 1 61 bmse001202 1 62 bmse001202 1 63 bmse001202 1 64 bmse001202 1 65 bmse001202 1 66 bmse001202 1 67 bmse001202 1 68 bmse001202 1 69 bmse001202 1 70 bmse001202 1 71 bmse001202 1 72 bmse001202 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 0.74 'relative height' bmse001202 1 2 1.14 'relative height' bmse001202 1 3 1.43 'relative height' bmse001202 1 4 1.45 'relative height' bmse001202 1 5 1.36 'relative height' bmse001202 1 6 1.39 'relative height' bmse001202 1 7 1.50 'relative height' bmse001202 1 8 1.42 'relative height' bmse001202 1 9 1.08 'relative height' bmse001202 1 10 1.35 'relative height' bmse001202 1 11 0.99 'relative height' bmse001202 1 12 0.52 'relative height' bmse001202 1 13 0.42 'relative height' bmse001202 1 14 0.82 'relative height' bmse001202 1 15 0.92 'relative height' bmse001202 1 16 0.61 'relative height' bmse001202 1 17 0.55 'relative height' bmse001202 1 18 0.81 'relative height' bmse001202 1 19 0.59 'relative height' bmse001202 1 20 1.35 'relative height' bmse001202 1 21 1.46 'relative height' bmse001202 1 22 1.35 'relative height' bmse001202 1 23 1.32 'relative height' bmse001202 1 24 1.78 'relative height' bmse001202 1 25 1.92 'relative height' bmse001202 1 26 1.78 'relative height' bmse001202 1 27 1.76 'relative height' bmse001202 1 28 0.45 'relative height' bmse001202 1 29 0.59 'relative height' bmse001202 1 30 0.56 'relative height' bmse001202 1 31 0.67 'relative height' bmse001202 1 32 0.92 'relative height' bmse001202 1 33 0.92 'relative height' bmse001202 1 34 0.70 'relative height' bmse001202 1 35 0.63 'relative height' bmse001202 1 36 0.66 'relative height' bmse001202 1 37 0.53 'relative height' bmse001202 1 38 0.75 'relative height' bmse001202 1 39 0.95 'relative height' bmse001202 1 40 0.89 'relative height' bmse001202 1 41 1.04 'relative height' bmse001202 1 42 1.44 'relative height' bmse001202 1 43 1.45 'relative height' bmse001202 1 44 1.08 'relative height' bmse001202 1 45 0.96 'relative height' bmse001202 1 46 1.00 'relative height' bmse001202 1 47 0.79 'relative height' bmse001202 1 48 2.95 'relative height' bmse001202 1 49 2.64 'relative height' bmse001202 1 50 2.50 'relative height' bmse001202 1 51 2.39 'relative height' bmse001202 1 52 1.47 'relative height' bmse001202 1 53 1.13 'relative height' bmse001202 1 54 0.68 'relative height' bmse001202 1 55 0.98 'relative height' bmse001202 1 56 1.31 'relative height' bmse001202 1 57 1.13 'relative height' bmse001202 1 58 0.98 'relative height' bmse001202 1 59 1.02 'relative height' bmse001202 1 60 0.79 'relative height' bmse001202 1 61 0.50 'relative height' bmse001202 1 62 0.69 'relative height' bmse001202 1 63 0.89 'relative height' bmse001202 1 64 0.69 'relative height' bmse001202 1 65 5.54 'relative height' bmse001202 1 66 10.00 'relative height' bmse001202 1 67 10.63 'relative height' bmse001202 1 68 10.43 'relative height' bmse001202 1 69 6.27 'relative height' bmse001202 1 70 0.99 'relative height' bmse001202 1 71 15.00 'relative height' bmse001202 1 72 0.56 'relative height' bmse001202 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 7.2810 bmse001202 1 2 1 6.7719 bmse001202 1 3 1 6.7693 bmse001202 1 4 1 6.7668 bmse001202 1 5 1 6.7639 bmse001202 1 6 1 6.7603 bmse001202 1 7 1 6.7574 bmse001202 1 8 1 6.7550 bmse001202 1 9 1 6.7523 bmse001202 1 10 1 4.8092 bmse001202 1 11 1 4.8066 bmse001202 1 12 1 2.7133 bmse001202 1 13 1 2.7047 bmse001202 1 14 1 2.6921 bmse001202 1 15 1 2.6857 bmse001202 1 16 1 2.6793 bmse001202 1 17 1 2.6740 bmse001202 1 18 1 2.6650 bmse001202 1 19 1 2.6570 bmse001202 1 20 1 2.6081 bmse001202 1 21 1 2.6050 bmse001202 1 22 1 2.6007 bmse001202 1 23 1 2.5976 bmse001202 1 24 1 2.5760 bmse001202 1 25 1 2.5729 bmse001202 1 26 1 2.5686 bmse001202 1 27 1 2.5655 bmse001202 1 28 1 2.4798 bmse001202 1 29 1 2.4773 bmse001202 1 30 1 2.4743 bmse001202 1 31 1 2.4710 bmse001202 1 32 1 2.4682 bmse001202 1 33 1 2.4655 bmse001202 1 34 1 2.4627 bmse001202 1 35 1 2.4593 bmse001202 1 36 1 2.4565 bmse001202 1 37 1 2.4539 bmse001202 1 38 1 2.4434 bmse001202 1 39 1 2.4408 bmse001202 1 40 1 2.4379 bmse001202 1 41 1 2.4346 bmse001202 1 42 1 2.4318 bmse001202 1 43 1 2.4290 bmse001202 1 44 1 2.4262 bmse001202 1 45 1 2.4229 bmse001202 1 46 1 2.4200 bmse001202 1 47 1 2.4174 bmse001202 1 48 1 2.3830 bmse001202 1 49 1 2.3563 bmse001202 1 50 1 2.3509 bmse001202 1 51 1 2.3240 bmse001202 1 52 1 2.3172 bmse001202 1 53 1 2.3121 bmse001202 1 54 1 2.3066 bmse001202 1 55 1 2.3005 bmse001202 1 56 1 2.2955 bmse001202 1 57 1 2.2905 bmse001202 1 58 1 2.2857 bmse001202 1 59 1 2.2807 bmse001202 1 60 1 2.2757 bmse001202 1 61 1 2.2701 bmse001202 1 62 1 2.2640 bmse001202 1 63 1 2.2590 bmse001202 1 64 1 2.2540 bmse001202 1 65 1 1.7937 bmse001202 1 66 1 1.7912 bmse001202 1 67 1 1.7887 bmse001202 1 68 1 1.7863 bmse001202 1 69 1 1.7837 bmse001202 1 70 1 1.7662 bmse001202 1 71 1 1.7551 bmse001202 1 72 1 1.7045 bmse001202 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 bmse001202 _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 bmse001202 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 bmse001202 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001202 3 2 bmse001202 3 3 bmse001202 3 4 bmse001202 3 5 bmse001202 3 6 bmse001202 3 7 bmse001202 3 8 bmse001202 3 9 bmse001202 3 10 bmse001202 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 2.05 'relative height' bmse001202 3 2 3.51 'relative height' bmse001202 3 3 10.74 'relative height' bmse001202 3 4 5.05 'relative height' bmse001202 3 5 13.93 'relative height' bmse001202 3 6 12.71 'relative height' bmse001202 3 7 13.84 'relative height' bmse001202 3 8 15.00 'relative height' bmse001202 3 9 9.21 'relative height' bmse001202 3 10 12.51 'relative height' bmse001202 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 1 199.8600 bmse001202 3 2 1 146.6904 bmse001202 3 3 1 144.6950 bmse001202 3 4 1 135.4004 bmse001202 3 5 1 110.4514 bmse001202 3 6 1 43.1250 bmse001202 3 7 1 42.4340 bmse001202 3 8 1 31.2120 bmse001202 3 9 1 20.5357 bmse001202 3 10 1 15.7326 bmse001202 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 6 199.8600 1 5 1 1 1 BMET001202 C10 bmse001202 3 10 1 10 15.7326 1 9 1 1 1 BMET001202 C3 bmse001202 3 2 1 5 146.6904 1 4 1 1 1 BMET001202 C7 bmse001202 3 3 1 7 144.6950 1 6 1 1 1 BMET001202 C4 bmse001202 3 4 1 8 135.4004 1 7 1 1 1 BMET001202 C8 bmse001202 3 5 1 11 110.4514 1 10 1 1 1 BMET001202 C1 bmse001202 3 6 1 3 43.1250 1 2 1 1 1 BMET001202 C6 bmse001202 3 7 1 2 42.4340 1 1 1 1 1 BMET001202 C9 bmse001202 3 8 1 4 31.2120 1 3 1 1 1 BMET001202 C5 bmse001202 3 9 1 9 20.5357 1 8 1 1 1 BMET001202 C2 bmse001202 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 bmse001202 _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 bmse001202 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 bmse001202 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001202 4 2 bmse001202 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' bmse001202 4 2 6.82 'relative height' bmse001202 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 1 144.6875 bmse001202 4 2 1 42.4321 bmse001202 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 bmse001202 _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 bmse001202 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 bmse001202 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001202 5 2 bmse001202 5 3 bmse001202 5 4 bmse001202 5 5 bmse001202 5 6 bmse001202 5 7 bmse001202 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 14.67 'relative height' bmse001202 5 2 -8.43 'relative height' bmse001202 5 3 -11.32 'relative height' bmse001202 5 4 5.34 'relative height' bmse001202 5 5 -15.00 'relative height' bmse001202 5 6 6.64 'relative height' bmse001202 5 7 8.09 'relative height' bmse001202 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 1 144.6896 bmse001202 5 2 1 110.4448 bmse001202 5 3 1 43.1213 bmse001202 5 4 1 42.4332 bmse001202 5 5 1 31.2045 bmse001202 5 6 1 20.5316 bmse001202 5 7 1 15.7326 bmse001202 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 bmse001202 _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 bmse001202 6 2 H 1 'Full H' 12.99 ppm bmse001202 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 bmse001202 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001202 6 2 bmse001202 6 3 bmse001202 6 4 bmse001202 6 5 bmse001202 6 6 bmse001202 6 7 bmse001202 6 8 bmse001202 6 9 bmse001202 6 10 bmse001202 6 11 bmse001202 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 79110.56 'absolute height' bmse001202 6 2 89919.89 'absolute height' bmse001202 6 3 426334.44 'absolute height' bmse001202 6 4 405690.18 'absolute height' bmse001202 6 5 147338.71 'absolute height' bmse001202 6 6 152595.63 'absolute height' bmse001202 6 7 112792.43 'absolute height' bmse001202 6 8 154523.18 'absolute height' bmse001202 6 9 171674.67 'absolute height' bmse001202 6 10 437415.74 'absolute height' bmse001202 6 11 752354.10 'absolute height' bmse001202 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 1 144.6636 bmse001202 6 1 2 6.7741 bmse001202 6 2 1 144.6636 bmse001202 6 2 2 6.7421 bmse001202 6 3 1 110.4454 bmse001202 6 3 2 4.8056 bmse001202 6 4 1 110.4454 bmse001202 6 4 2 4.7555 bmse001202 6 5 1 42.9876 bmse001202 6 5 2 2.3539 bmse001202 6 6 1 42.9876 bmse001202 6 6 2 2.5823 bmse001202 6 7 1 42.2476 bmse001202 6 7 2 2.6800 bmse001202 6 8 1 31.1706 bmse001202 6 8 2 2.2922 bmse001202 6 9 1 31.1882 bmse001202 6 9 2 2.4372 bmse001202 6 10 1 20.4245 bmse001202 6 10 2 1.7586 bmse001202 6 11 1 15.5784 bmse001202 6 11 2 1.7890 bmse001202 6 stop_ save_