######################### # 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 bmse001178 _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 bmse001178 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 bmse001178 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 1 2 bmse001178 1 3 bmse001178 1 4 bmse001178 1 5 bmse001178 1 6 bmse001178 1 7 bmse001178 1 8 bmse001178 1 9 bmse001178 1 10 bmse001178 1 11 bmse001178 1 12 bmse001178 1 13 bmse001178 1 14 bmse001178 1 15 bmse001178 1 16 bmse001178 1 17 bmse001178 1 18 bmse001178 1 19 bmse001178 1 20 bmse001178 1 21 bmse001178 1 22 bmse001178 1 23 bmse001178 1 24 bmse001178 1 25 bmse001178 1 26 bmse001178 1 27 bmse001178 1 28 bmse001178 1 29 bmse001178 1 30 bmse001178 1 31 bmse001178 1 32 bmse001178 1 33 bmse001178 1 34 bmse001178 1 35 bmse001178 1 36 bmse001178 1 37 bmse001178 1 38 bmse001178 1 39 bmse001178 1 40 bmse001178 1 41 bmse001178 1 42 bmse001178 1 43 bmse001178 1 44 bmse001178 1 45 bmse001178 1 46 bmse001178 1 47 bmse001178 1 48 bmse001178 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 2.14 'relative height' bmse001178 1 2 3.01 'relative height' bmse001178 1 3 3.05 'relative height' bmse001178 1 4 5.04 'relative height' bmse001178 1 5 7.61 'relative height' bmse001178 1 6 5.72 'relative height' bmse001178 1 7 12.71 'relative height' bmse001178 1 8 11.66 'relative height' bmse001178 1 9 6.10 'relative height' bmse001178 1 10 5.38 'relative height' bmse001178 1 11 3.62 'relative height' bmse001178 1 12 3.16 'relative height' bmse001178 1 13 2.01 'relative height' bmse001178 1 14 3.62 'relative height' bmse001178 1 15 6.54 'relative height' bmse001178 1 16 9.39 'relative height' bmse001178 1 17 12.77 'relative height' bmse001178 1 18 8.47 'relative height' bmse001178 1 19 1.65 'relative height' bmse001178 1 20 6.25 'relative height' bmse001178 1 21 11.01 'relative height' bmse001178 1 22 7.66 'relative height' bmse001178 1 23 2.36 'relative height' bmse001178 1 24 5.81 'relative height' bmse001178 1 25 6.62 'relative height' bmse001178 1 26 3.76 'relative height' bmse001178 1 27 2.45 'relative height' bmse001178 1 28 5.50 'relative height' bmse001178 1 29 6.04 'relative height' bmse001178 1 30 3.34 'relative height' bmse001178 1 31 2.13 'relative height' bmse001178 1 32 5.87 'relative height' bmse001178 1 33 8.12 'relative height' bmse001178 1 34 6.03 'relative height' bmse001178 1 35 2.74 'relative height' bmse001178 1 36 1.39 'relative height' bmse001178 1 37 3.08 'relative height' bmse001178 1 38 4.78 'relative height' bmse001178 1 39 4.84 'relative height' bmse001178 1 40 4.24 'relative height' bmse001178 1 41 4.97 'relative height' bmse001178 1 42 10.54 'relative height' bmse001178 1 43 9.42 'relative height' bmse001178 1 44 6.81 'relative height' bmse001178 1 45 4.67 'relative height' bmse001178 1 46 6.32 'relative height' bmse001178 1 47 15.00 'relative height' bmse001178 1 48 8.54 'relative height' bmse001178 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 5.4252 bmse001178 1 2 1 5.4138 bmse001178 1 3 1 5.4104 bmse001178 1 4 1 5.4034 bmse001178 1 5 1 5.3909 bmse001178 1 6 1 5.3869 bmse001178 1 7 1 5.3751 bmse001178 1 8 1 5.3645 bmse001178 1 9 1 5.3568 bmse001178 1 10 1 5.3482 bmse001178 1 11 1 5.3341 bmse001178 1 12 1 5.3270 bmse001178 1 13 1 5.3127 bmse001178 1 14 1 2.8489 bmse001178 1 15 1 2.8383 bmse001178 1 16 1 2.8246 bmse001178 1 17 1 2.8112 bmse001178 1 18 1 2.7992 bmse001178 1 19 1 2.3925 bmse001178 1 20 1 2.3847 bmse001178 1 21 1 2.3696 bmse001178 1 22 1 2.3546 bmse001178 1 23 1 2.1569 bmse001178 1 24 1 2.1431 bmse001178 1 25 1 2.1290 bmse001178 1 26 1 2.1144 bmse001178 1 27 1 2.0756 bmse001178 1 28 1 2.0615 bmse001178 1 29 1 2.0473 bmse001178 1 30 1 2.0332 bmse001178 1 31 1 1.7483 bmse001178 1 32 1 1.7331 bmse001178 1 33 1 1.7183 bmse001178 1 34 1 1.7035 bmse001178 1 35 1 1.6887 bmse001178 1 36 1 1.3865 bmse001178 1 37 1 1.3715 bmse001178 1 38 1 1.3578 bmse001178 1 39 1 1.3435 bmse001178 1 40 1 1.3300 bmse001178 1 41 1 1.3172 bmse001178 1 42 1 1.2981 bmse001178 1 43 1 1.2906 bmse001178 1 44 1 1.2772 bmse001178 1 45 1 1.2697 bmse001178 1 46 1 0.9012 bmse001178 1 47 1 0.8880 bmse001178 1 48 1 0.8738 bmse001178 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 bmse001178 _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 bmse001178 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 bmse001178 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 3 2 bmse001178 3 3 bmse001178 3 4 bmse001178 3 5 bmse001178 3 6 bmse001178 3 7 bmse001178 3 8 bmse001178 3 9 bmse001178 3 10 bmse001178 3 11 bmse001178 3 12 bmse001178 3 13 bmse001178 3 14 bmse001178 3 15 bmse001178 3 16 bmse001178 3 17 bmse001178 3 18 bmse001178 3 19 bmse001178 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 0.74 'relative height' bmse001178 3 2 1.98 'relative height' bmse001178 3 3 1.84 'relative height' bmse001178 3 4 1.34 'relative height' bmse001178 3 5 1.54 'relative height' bmse001178 3 6 1.86 'relative height' bmse001178 3 7 1.86 'relative height' bmse001178 3 8 0.89 'relative height' bmse001178 3 9 1.89 'relative height' bmse001178 3 10 1.43 'relative height' bmse001178 3 11 1.34 'relative height' bmse001178 3 12 1.26 'relative height' bmse001178 3 13 1.86 'relative height' bmse001178 3 14 1.31 'relative height' bmse001178 3 15 0.82 'relative height' bmse001178 3 16 3.05 'relative height' bmse001178 3 17 1.52 'relative height' bmse001178 3 18 2.24 'relative height' bmse001178 3 19 0.95 'relative height' bmse001178 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 1 179.2851 bmse001178 3 2 1 130.5033 bmse001178 3 3 1 129.0464 bmse001178 3 4 1 128.7276 bmse001178 3 5 1 128.5762 bmse001178 3 6 1 128.2344 bmse001178 3 7 1 128.0903 bmse001178 3 8 1 127.8405 bmse001178 3 9 1 127.5290 bmse001178 3 10 1 33.2575 bmse001178 3 11 1 31.5197 bmse001178 3 12 1 29.3269 bmse001178 3 13 1 27.2179 bmse001178 3 14 1 26.4358 bmse001178 3 15 1 25.6251 bmse001178 3 16 1 25.6092 bmse001178 3 17 1 24.4707 bmse001178 3 18 1 22.5814 bmse001178 3 19 1 14.0878 bmse001178 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 22 179.2851 1 20 1 1 1 BMET001178 C22 bmse001178 3 10 1 13 33.2575 1 11 1 1 1 BMET001178 C13 bmse001178 3 17 1 9 24.4707 1 7 1 1 1 BMET001178 C9 bmse001178 3 18 1 6 22.5814 1 4 1 1 1 BMET001178 C6 bmse001178 3 19 1 8 14.0878 1 6 1 1 1 BMET001178 C8 bmse001178 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 bmse001178 _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 bmse001178 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 bmse001178 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 4 2 bmse001178 4 3 bmse001178 4 4 bmse001178 4 5 bmse001178 4 6 bmse001178 4 7 bmse001178 4 8 bmse001178 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 13.84 'relative height' bmse001178 4 2 10.00 'relative height' bmse001178 4 3 6.55 'relative height' bmse001178 4 4 14.05 'relative height' bmse001178 4 5 15.00 'relative height' bmse001178 4 6 14.83 'relative height' bmse001178 4 7 11.22 'relative height' bmse001178 4 8 12.73 'relative height' bmse001178 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 1 130.5998 bmse001178 4 2 1 129.1400 bmse001178 4 3 1 128.8235 bmse001178 4 4 1 128.6702 bmse001178 4 5 1 128.3305 bmse001178 4 6 1 128.1859 bmse001178 4 7 1 127.9405 bmse001178 4 8 1 127.6221 bmse001178 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 bmse001178 _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 bmse001178 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 bmse001178 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 5 2 bmse001178 5 3 bmse001178 5 4 bmse001178 5 5 bmse001178 5 6 bmse001178 5 7 bmse001178 5 8 bmse001178 5 9 bmse001178 5 10 bmse001178 5 11 bmse001178 5 12 bmse001178 5 13 bmse001178 5 14 bmse001178 5 15 bmse001178 5 16 bmse001178 5 17 bmse001178 5 18 bmse001178 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 5.97 'relative height' bmse001178 5 2 7.43 'relative height' bmse001178 5 3 5.93 'relative height' bmse001178 5 4 6.63 'relative height' bmse001178 5 5 8.02 'relative height' bmse001178 5 6 8.25 'relative height' bmse001178 5 7 4.16 'relative height' bmse001178 5 8 8.18 'relative height' bmse001178 5 9 -10.42 'relative height' bmse001178 5 10 -6.07 'relative height' bmse001178 5 11 -7.07 'relative height' bmse001178 5 12 -11.61 'relative height' bmse001178 5 13 -9.62 'relative height' bmse001178 5 14 -9.43 'relative height' bmse001178 5 15 -15.00 'relative height' bmse001178 5 16 -8.22 'relative height' bmse001178 5 17 -4.07 'relative height' bmse001178 5 18 7.49 'relative height' bmse001178 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 1 130.5035 bmse001178 5 2 1 129.0435 bmse001178 5 3 1 128.7255 bmse001178 5 4 1 128.5741 bmse001178 5 5 1 128.2344 bmse001178 5 6 1 128.0898 bmse001178 5 7 1 127.8437 bmse001178 5 8 1 127.5260 bmse001178 5 9 1 33.2564 bmse001178 5 10 1 31.5144 bmse001178 5 11 1 29.3255 bmse001178 5 12 1 27.2151 bmse001178 5 13 1 26.4346 bmse001178 5 14 1 25.6251 bmse001178 5 15 1 25.6095 bmse001178 5 16 1 24.4693 bmse001178 5 17 1 22.5824 bmse001178 5 18 1 14.0844 bmse001178 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 bmse001178 _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 bmse001178 6 2 H 1 'Full H' 12.99 ppm bmse001178 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 bmse001178 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 6 2 bmse001178 6 3 bmse001178 6 4 bmse001178 6 5 bmse001178 6 6 bmse001178 6 7 bmse001178 6 8 bmse001178 6 9 bmse001178 6 10 bmse001178 6 11 bmse001178 6 12 bmse001178 6 13 bmse001178 6 14 bmse001178 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 5611.07 'absolute height' bmse001178 6 2 44990.68 'absolute height' bmse001178 6 3 99309.18 'absolute height' bmse001178 6 4 121155.72 'absolute height' bmse001178 6 5 38309.23 'absolute height' bmse001178 6 6 151666.44 'absolute height' bmse001178 6 7 88809.86 'absolute height' bmse001178 6 8 64158.77 'absolute height' bmse001178 6 9 92477.24 'absolute height' bmse001178 6 10 118629.39 'absolute height' bmse001178 6 11 241040.34 'absolute height' bmse001178 6 12 114344.26 'absolute height' bmse001178 6 13 83524.93 'absolute height' bmse001178 6 14 123247.29 'absolute height' bmse001178 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 1 130.7162 bmse001178 6 1 2 5.6223 bmse001178 6 2 1 130.3301 bmse001178 6 2 2 5.3994 bmse001178 6 3 1 129.0589 bmse001178 6 3 2 5.3922 bmse001178 6 4 1 128.2383 bmse001178 6 4 2 5.3704 bmse001178 6 5 1 127.4177 bmse001178 6 5 2 5.3324 bmse001178 6 6 1 32.9700 bmse001178 6 6 2 2.3815 bmse001178 6 7 1 31.5003 bmse001178 6 7 2 1.2947 bmse001178 6 8 1 29.0998 bmse001178 6 8 2 1.3669 bmse001178 6 9 1 27.2382 bmse001178 6 9 2 2.0589 bmse001178 6 10 1 26.3564 bmse001178 6 10 2 2.1438 bmse001178 6 11 1 25.4746 bmse001178 6 11 2 2.8145 bmse001178 6 12 1 24.2008 bmse001178 6 12 2 1.7235 bmse001178 6 13 1 22.5352 bmse001178 6 13 2 1.3075 bmse001178 6 14 1 14.0600 bmse001178 6 14 2 0.9000 bmse001178 6 stop_ save_