######################### # 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 bmse001132 _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 bmse001132 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 bmse001132 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001132 1 2 bmse001132 1 3 bmse001132 1 4 bmse001132 1 5 bmse001132 1 6 bmse001132 1 7 bmse001132 1 8 bmse001132 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 8.73 'relative height' bmse001132 1 2 9.21 'relative height' bmse001132 1 3 13.17 'relative height' bmse001132 1 4 12.92 'relative height' bmse001132 1 5 11.03 'relative height' bmse001132 1 6 11.62 'relative height' bmse001132 1 7 11.40 'relative height' bmse001132 1 8 14.19 'relative height' bmse001132 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 72.1233 bmse001132 1 2 1 71.9306 bmse001132 1 3 1 57.5008 bmse001132 1 4 1 56.5410 bmse001132 1 5 1 44.4808 bmse001132 1 6 1 44.0306 bmse001132 1 7 1 40.7152 bmse001132 1 8 1 36.7153 bmse001132 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 bmse001132 _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 bmse001132 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 bmse001132 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001132 3 2 bmse001132 3 3 bmse001132 3 4 bmse001132 3 5 bmse001132 3 6 bmse001132 3 7 bmse001132 3 8 bmse001132 3 9 bmse001132 3 10 bmse001132 3 11 bmse001132 3 12 bmse001132 3 13 bmse001132 3 14 bmse001132 3 15 bmse001132 3 16 bmse001132 3 17 bmse001132 3 18 bmse001132 3 19 bmse001132 3 20 bmse001132 3 21 bmse001132 3 22 bmse001132 3 23 bmse001132 3 24 bmse001132 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 0.96 'relative height' bmse001132 3 2 0.91 'relative height' bmse001132 3 3 0.93 'relative height' bmse001132 3 4 1.57 'relative height' bmse001132 3 5 1.21 'relative height' bmse001132 3 6 2.51 'relative height' bmse001132 3 7 1.47 'relative height' bmse001132 3 8 1.28 'relative height' bmse001132 3 9 1.08 'relative height' bmse001132 3 10 1.50 'relative height' bmse001132 3 11 0.92 'relative height' bmse001132 3 12 0.89 'relative height' bmse001132 3 13 1.29 'relative height' bmse001132 3 14 1.01 'relative height' bmse001132 3 15 2.70 'relative height' bmse001132 3 16 1.12 'relative height' bmse001132 3 17 1.09 'relative height' bmse001132 3 18 0.85 'relative height' bmse001132 3 19 0.97 'relative height' bmse001132 3 20 1.09 'relative height' bmse001132 3 21 1.34 'relative height' bmse001132 3 22 0.95 'relative height' bmse001132 3 23 1.62 'relative height' bmse001132 3 24 2.39 'relative height' bmse001132 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 1 178.1651 bmse001132 3 2 1 72.1178 bmse001132 3 3 1 71.9256 bmse001132 3 4 1 57.4963 bmse001132 3 5 1 56.5362 bmse001132 3 6 1 44.7866 bmse001132 3 7 1 44.4756 bmse001132 3 8 1 44.0272 bmse001132 3 9 1 41.5710 bmse001132 3 10 1 40.7113 bmse001132 3 11 1 38.6242 bmse001132 3 12 1 37.9946 bmse001132 3 13 1 36.7078 bmse001132 3 14 1 36.0985 bmse001132 3 15 1 35.1804 bmse001132 3 16 1 32.3660 bmse001132 3 17 1 32.0011 bmse001132 3 18 1 31.0339 bmse001132 3 19 1 29.6592 bmse001132 3 20 1 27.9571 bmse001132 3 21 1 23.9677 bmse001132 3 22 1 22.4041 bmse001132 3 23 1 18.9427 bmse001132 3 24 1 12.6673 bmse001132 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 28 178.1651 1 24 1 1 1 BMET001132 C21 bmse001132 3 13 1 20 36.7078 1 16 1 1 1 BMET001132 C14 bmse001132 3 15 1 9 35.1804 1 5 1 1 1 BMET001132 C23 bmse001132 3 16 1 25 32.3660 1 21 1 1 1 BMET001132 C4 bmse001132 3 17 1 27 32.0011 1 23 1 1 1 BMET001132 C7 bmse001132 3 21 1 22 23.9677 1 18 1 1 1 BMET001132 C2 bmse001132 3 23 1 26 18.9427 1 22 1 1 1 BMET001132 C1 bmse001132 3 24 1 19 12.6673 1 15 1 1 1 BMET001132 C3 bmse001132 3 5 1 10 56.5362 1 6 1 1 1 BMET001132 C17 bmse001132 3 6 1 6 44.7866 1 2 1 1 1 BMET001132 C24 bmse001132 3 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 bmse001132 _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 bmse001132 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 bmse001132 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001132 5 2 bmse001132 5 3 bmse001132 5 4 bmse001132 5 5 bmse001132 5 6 bmse001132 5 7 bmse001132 5 8 bmse001132 5 9 bmse001132 5 10 bmse001132 5 11 bmse001132 5 12 bmse001132 5 13 bmse001132 5 14 bmse001132 5 15 bmse001132 5 16 bmse001132 5 17 bmse001132 5 18 bmse001132 5 19 bmse001132 5 20 bmse001132 5 21 bmse001132 5 22 bmse001132 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 6.94 'relative height' bmse001132 5 2 7.36 'relative height' bmse001132 5 3 15.00 'relative height' bmse001132 5 4 13.48 'relative height' bmse001132 5 5 11.17 'relative height' bmse001132 5 6 11.55 'relative height' bmse001132 5 7 -1.80 'relative height' bmse001132 5 8 10.91 'relative height' bmse001132 5 9 -1.93 'relative height' bmse001132 5 10 -1.17 'relative height' bmse001132 5 11 14.28 'relative height' bmse001132 5 12 -1.91 'relative height' bmse001132 5 13 -2.14 'relative height' bmse001132 5 14 -3.18 'relative height' bmse001132 5 15 -1.75 'relative height' bmse001132 5 16 -1.77 'relative height' bmse001132 5 17 -1.80 'relative height' bmse001132 5 18 2.56 'relative height' bmse001132 5 19 -1.66 'relative height' bmse001132 5 20 3.42 'relative height' bmse001132 5 21 1.52 'relative height' bmse001132 5 22 1.96 'relative height' bmse001132 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 72.1215 bmse001132 5 2 1 71.9308 bmse001132 5 3 1 57.5003 bmse001132 5 4 1 56.5405 bmse001132 5 5 1 44.4809 bmse001132 5 6 1 44.0308 bmse001132 5 7 1 41.5769 bmse001132 5 8 1 40.7156 bmse001132 5 9 1 38.6305 bmse001132 5 10 1 38.0006 bmse001132 5 11 1 36.7157 bmse001132 5 12 1 36.1020 bmse001132 5 13 1 32.3728 bmse001132 5 14 1 32.0059 bmse001132 5 15 1 31.0378 bmse001132 5 16 1 29.6658 bmse001132 5 17 1 27.9636 bmse001132 5 18 1 23.9750 bmse001132 5 19 1 22.4097 bmse001132 5 20 1 18.9477 bmse001132 5 21 1 12.6814 bmse001132 5 22 1 12.6657 bmse001132 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 bmse001132 _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 bmse001132 6 2 H 1 'Full H' 12.99 ppm bmse001132 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 bmse001132 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001132 6 2 bmse001132 6 3 bmse001132 6 4 bmse001132 6 5 bmse001132 6 6 bmse001132 6 7 bmse001132 6 8 bmse001132 6 9 bmse001132 6 10 bmse001132 6 11 bmse001132 6 12 bmse001132 6 13 bmse001132 6 14 bmse001132 6 15 bmse001132 6 16 bmse001132 6 17 bmse001132 6 18 bmse001132 6 19 bmse001132 6 20 bmse001132 6 21 bmse001132 6 22 bmse001132 6 23 bmse001132 6 24 bmse001132 6 25 bmse001132 6 26 bmse001132 6 27 bmse001132 6 28 bmse001132 6 29 bmse001132 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 246058.73 'absolute height' bmse001132 6 2 75567.66 'absolute height' bmse001132 6 3 112611.21 'absolute height' bmse001132 6 4 61008.91 'absolute height' bmse001132 6 5 92605.11 'absolute height' bmse001132 6 6 63795.48 'absolute height' bmse001132 6 7 142672.10 'absolute height' bmse001132 6 8 55485.91 'absolute height' bmse001132 6 9 88248.95 'absolute height' bmse001132 6 10 97146.80 'absolute height' bmse001132 6 11 190876.89 'absolute height' bmse001132 6 12 85404.73 'absolute height' bmse001132 6 13 98924.72 'absolute height' bmse001132 6 14 120084.95 'absolute height' bmse001132 6 15 48564.70 'absolute height' bmse001132 6 16 116613.52 'absolute height' bmse001132 6 17 107222.28 'absolute height' bmse001132 6 18 83697.35 'absolute height' bmse001132 6 19 57017.34 'absolute height' bmse001132 6 20 111376.10 'absolute height' bmse001132 6 21 40078.40 'absolute height' bmse001132 6 22 73857.36 'absolute height' bmse001132 6 23 109845.26 'absolute height' bmse001132 6 24 49694.55 'absolute height' bmse001132 6 25 524415.51 'absolute height' bmse001132 6 26 28494.72 'absolute height' bmse001132 6 27 71739.36 'absolute height' bmse001132 6 28 441588.61 'absolute height' bmse001132 6 29 347006.65 'absolute height' bmse001132 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 71.8586 bmse001132 6 1 2 3.4686 bmse001132 6 2 1 57.3645 bmse001132 6 2 2 1.2352 bmse001132 6 3 1 56.5506 bmse001132 6 3 2 1.0888 bmse001132 6 4 1 44.4298 bmse001132 6 4 2 1.4287 bmse001132 6 5 1 44.0023 bmse001132 6 5 2 1.4728 bmse001132 6 6 1 41.5358 bmse001132 6 6 2 1.1900 bmse001132 6 7 1 41.6015 bmse001132 6 7 2 2.0348 bmse001132 6 8 1 40.5492 bmse001132 6 8 2 1.4655 bmse001132 6 9 1 38.4773 bmse001132 6 9 2 1.5426 bmse001132 6 10 1 38.5102 bmse001132 6 10 2 1.8217 bmse001132 6 11 1 37.9840 bmse001132 6 11 2 1.5940 bmse001132 6 12 1 36.6686 bmse001132 6 12 2 1.4324 bmse001132 6 13 1 36.0108 bmse001132 6 13 2 1.0284 bmse001132 6 14 1 35.9779 bmse001132 6 14 2 1.7997 bmse001132 6 15 1 32.4262 bmse001132 6 15 2 1.3039 bmse001132 6 16 1 32.4262 bmse001132 6 16 2 1.7924 bmse001132 6 17 1 31.9658 bmse001132 6 17 2 2.1927 bmse001132 6 18 1 31.9329 bmse001132 6 18 2 2.3213 bmse001132 6 19 1 30.8805 bmse001132 6 19 2 1.2635 bmse001132 6 20 1 30.8805 bmse001132 6 20 2 1.6161 bmse001132 6 21 1 29.5390 bmse001132 6 21 2 1.2902 bmse001132 6 22 1 29.5845 bmse001132 6 22 2 1.8577 bmse001132 6 23 1 27.9939 bmse001132 6 23 2 1.8918 bmse001132 6 24 1 28.0393 bmse001132 6 24 2 1.4491 bmse001132 6 25 1 23.9493 bmse001132 6 25 2 0.9610 bmse001132 6 26 1 22.3588 bmse001132 6 26 2 1.3205 bmse001132 6 27 1 22.4042 bmse001132 6 27 2 1.4643 bmse001132 6 28 1 18.9959 bmse001132 6 28 2 0.9610 bmse001132 6 29 1 12.5427 bmse001132 6 29 2 0.7075 bmse001132 6 stop_ save_