######################### # 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 bmse001255 _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.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001255 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001255 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001255 1 2 . . . bmse001255 1 3 . . . bmse001255 1 4 . . . bmse001255 1 5 . . . bmse001255 1 6 . . . bmse001255 1 7 . . . bmse001255 1 8 . . . bmse001255 1 9 . . . bmse001255 1 10 . . . bmse001255 1 11 . . . bmse001255 1 12 . . . bmse001255 1 13 . . . bmse001255 1 14 . . . bmse001255 1 15 . . . bmse001255 1 16 . . . bmse001255 1 17 . . . bmse001255 1 18 . . . bmse001255 1 19 . . . bmse001255 1 20 . . . bmse001255 1 21 . . . bmse001255 1 22 . . . bmse001255 1 23 . . . bmse001255 1 24 . . . bmse001255 1 25 . . . bmse001255 1 26 . . . bmse001255 1 27 . . . bmse001255 1 28 . . . bmse001255 1 29 . . . bmse001255 1 30 . . . bmse001255 1 31 . . . bmse001255 1 32 . . . bmse001255 1 33 . . . bmse001255 1 34 . . . bmse001255 1 35 . . . bmse001255 1 36 . . . bmse001255 1 37 . . . bmse001255 1 38 . . . bmse001255 1 39 . . . bmse001255 1 40 . . . bmse001255 1 41 . . . bmse001255 1 42 . . . bmse001255 1 43 . . . bmse001255 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.47 . 'relative height' bmse001255 1 2 . 11.05 . 'relative height' bmse001255 1 3 . 12.70 . 'relative height' bmse001255 1 4 . 8.06 . 'relative height' bmse001255 1 5 . 7.68 . 'relative height' bmse001255 1 6 . 7.17 . 'relative height' bmse001255 1 7 . 7.17 . 'relative height' bmse001255 1 8 . 2.95 . 'relative height' bmse001255 1 9 . 12.82 . 'relative height' bmse001255 1 10 . 6.71 . 'relative height' bmse001255 1 11 . 6.02 . 'relative height' bmse001255 1 12 . 1.37 . 'relative height' bmse001255 1 13 . 1.53 . 'relative height' bmse001255 1 14 . 0.60 . 'relative height' bmse001255 1 15 . 9.59 . 'relative height' bmse001255 1 16 . 10.00 . 'relative height' bmse001255 1 17 . 8.26 . 'relative height' bmse001255 1 18 . 7.76 . 'relative height' bmse001255 1 19 . 1.20 . 'relative height' bmse001255 1 20 . 1.34 . 'relative height' bmse001255 1 21 . 1.05 . 'relative height' bmse001255 1 22 . 1.06 . 'relative height' bmse001255 1 23 . 1.09 . 'relative height' bmse001255 1 24 . 1.14 . 'relative height' bmse001255 1 25 . 2.69 . 'relative height' bmse001255 1 26 . 2.62 . 'relative height' bmse001255 1 27 . 1.06 . 'relative height' bmse001255 1 28 . 0.98 . 'relative height' bmse001255 1 29 . 15.00 . 'relative height' bmse001255 1 30 . 3.42 . 'relative height' bmse001255 1 31 . 3.27 . 'relative height' bmse001255 1 32 . 1.81 . 'relative height' bmse001255 1 33 . 2.11 . 'relative height' bmse001255 1 34 . 2.92 . 'relative height' bmse001255 1 35 . 2.26 . 'relative height' bmse001255 1 36 . 1.08 . 'relative height' bmse001255 1 37 . 2.28 . 'relative height' bmse001255 1 38 . 3.27 . 'relative height' bmse001255 1 39 . 3.07 . 'relative height' bmse001255 1 40 . 3.36 . 'relative height' bmse001255 1 41 . 2.66 . 'relative height' bmse001255 1 42 . 2.05 . 'relative height' bmse001255 1 43 . 1.86 . 'relative height' bmse001255 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 9.1349 . . . . . . . . . . . bmse001255 1 2 . 1 9.1238 . . . . . . . . . . . bmse001255 1 3 . 1 8.9095 . . . . . . . . . . . bmse001255 1 4 . 1 8.8224 . . . . . . . . . . . bmse001255 1 5 . 1 8.7353 . . . . . . . . . . . bmse001255 1 6 . 1 6.8887 . . . . . . . . . . . bmse001255 1 7 . 1 6.8853 . . . . . . . . . . . bmse001255 1 8 . 1 6.6735 . . . . . . . . . . . bmse001255 1 9 . 1 6.6574 . . . . . . . . . . . bmse001255 1 10 . 1 6.6507 . . . . . . . . . . . bmse001255 1 11 . 1 6.6472 . . . . . . . . . . . bmse001255 1 12 . 1 6.6342 . . . . . . . . . . . bmse001255 1 13 . 1 6.6307 . . . . . . . . . . . bmse001255 1 14 . 1 5.8945 . . . . . . . . . . . bmse001255 1 15 . 1 5.8898 . . . . . . . . . . . bmse001255 1 16 . 1 5.8852 . . . . . . . . . . . bmse001255 1 17 . 1 5.7120 . . . . . . . . . . . bmse001255 1 18 . 1 5.7074 . . . . . . . . . . . bmse001255 1 19 . 1 4.6822 . . . . . . . . . . . bmse001255 1 20 . 1 4.6729 . . . . . . . . . . . bmse001255 1 21 . 1 4.1221 . . . . . . . . . . . bmse001255 1 22 . 1 4.1116 . . . . . . . . . . . bmse001255 1 23 . 1 4.0087 . . . . . . . . . . . bmse001255 1 24 . 1 4.0053 . . . . . . . . . . . bmse001255 1 25 . 1 3.9988 . . . . . . . . . . . bmse001255 1 26 . 1 3.9897 . . . . . . . . . . . bmse001255 1 27 . 1 3.9836 . . . . . . . . . . . bmse001255 1 28 . 1 3.9801 . . . . . . . . . . . bmse001255 1 29 . 1 3.3637 . . . . . . . . . . . bmse001255 1 30 . 1 3.1730 . . . . . . . . . . . bmse001255 1 31 . 1 3.1625 . . . . . . . . . . . bmse001255 1 32 . 1 2.6946 . . . . . . . . . . . bmse001255 1 33 . 1 2.6855 . . . . . . . . . . . bmse001255 1 34 . 1 2.6618 . . . . . . . . . . . bmse001255 1 35 . 1 2.6530 . . . . . . . . . . . bmse001255 1 36 . 1 2.5083 . . . . . . . . . . . bmse001255 1 37 . 1 2.5048 . . . . . . . . . . . bmse001255 1 38 . 1 2.5012 . . . . . . . . . . . bmse001255 1 39 . 1 2.4973 . . . . . . . . . . . bmse001255 1 40 . 1 2.4942 . . . . . . . . . . . bmse001255 1 41 . 1 2.4874 . . . . . . . . . . . bmse001255 1 42 . 1 2.4613 . . . . . . . . . . . bmse001255 1 43 . 1 2.4546 . . . . . . . . . . . bmse001255 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 bmse001255 _Spectral_peak_list.ID 2 _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.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001255 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001255 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001255 2 2 . . . bmse001255 2 3 . . . bmse001255 2 4 . . . bmse001255 2 5 . . . bmse001255 2 6 . . . bmse001255 2 7 . . . bmse001255 2 8 . . . bmse001255 2 9 . . . bmse001255 2 10 . . . bmse001255 2 11 . . . bmse001255 2 12 . . . bmse001255 2 13 . . . bmse001255 2 14 . . . bmse001255 2 15 . . . bmse001255 2 16 . . . bmse001255 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.93 . 'relative height' bmse001255 2 2 . 0.45 . 'relative height' bmse001255 2 3 . 0.77 . 'relative height' bmse001255 2 4 . 0.51 . 'relative height' bmse001255 2 5 . 0.51 . 'relative height' bmse001255 2 6 . 0.53 . 'relative height' bmse001255 2 7 . 0.65 . 'relative height' bmse001255 2 8 . 0.64 . 'relative height' bmse001255 2 9 . 0.71 . 'relative height' bmse001255 2 10 . 1.11 . 'relative height' bmse001255 2 11 . 0.4 . 'relative height' bmse001255 2 12 . 0.64 . 'relative height' bmse001255 2 13 . 0.67 . 'relative height' bmse001255 2 14 . 0.54 . 'relative height' bmse001255 2 15 . 0.19 . 'relative height' bmse001255 2 16 . 0.4 . 'relative height' bmse001255 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 156.3854 . . . . . . . . . . . bmse001255 2 2 . 1 156.08 . . . . . . . . . . . bmse001255 2 3 . 1 155.6342 . . . . . . . . . . . bmse001255 2 4 . 1 144.345 . . . . . . . . . . . bmse001255 2 5 . 1 144.2971 . . . . . . . . . . . bmse001255 2 6 . 1 130.4586 . . . . . . . . . . . bmse001255 2 7 . 1 117.7941 . . . . . . . . . . . bmse001255 2 8 . 1 114.7295 . . . . . . . . . . . bmse001255 2 9 . 1 114.5917 . . . . . . . . . . . bmse001255 2 10 . 1 98.3158 . . . . . . . . . . . bmse001255 2 11 . 1 94.8733 . . . . . . . . . . . bmse001255 2 12 . 1 93.9069 . . . . . . . . . . . bmse001255 2 13 . 1 77.9034 . . . . . . . . . . . bmse001255 2 14 . 1 64.7502 . . . . . . . . . . . bmse001255 2 15 . 1 48.4636 . . . . . . . . . . . bmse001255 2 16 . 1 28.0849 . . . . . . . . . . . bmse001255 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_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.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 8 156.3854 1 . 1 1 1 BMET001255 C8 . . . bmse001255 2 2 1 . . . . 11 156.08 1 . 1 1 1 BMET001255 C11 . . . bmse001255 2 3 1 . . . . 14 155.6342 1 . 1 1 1 BMET001255 C14 . . . bmse001255 2 4 1 . . . . 10 144.345 1 . 1 1 1 BMET001255 C10 . . . bmse001255 2 5 1 . . . . 12 144.2971 1 . 1 1 1 BMET001255 C12 . . . bmse001255 2 6 1 . . . . 7 130.4586 1 . 1 1 1 BMET001255 C7 . . . bmse001255 2 7 1 . . . . 2 117.7941 1 . 1 1 1 BMET001255 C2 . . . bmse001255 2 8 1 . . . . 3 114.7295 1 . 1 1 1 BMET001255 C3 . . . bmse001255 2 9 1 . . . . 1 114.5917 1 . 1 1 1 BMET001255 C1 . . . bmse001255 2 10 1 . . . . 9 98.3158 1 . 1 1 1 BMET001255 C9 . . . bmse001255 2 11 1 . . . . 4 94.8733 1 . 1 1 1 BMET001255 C4 . . . bmse001255 2 12 1 . . . . 5 93.9069 1 . 1 1 1 BMET001255 C5 . . . bmse001255 2 13 1 . . . . 15 77.9034 1 . 1 1 1 BMET001255 C15 . . . bmse001255 2 14 1 . . . . 13 64.7502 1 . 1 1 1 BMET001255 C13 . . . bmse001255 2 16 1 . . . . 6 28.0849 1 . 1 1 1 BMET001255 C6 . . . bmse001255 2 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 bmse001255 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001255 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001255 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001255 3 2 . . . bmse001255 3 3 . . . bmse001255 3 4 . . . bmse001255 3 5 . . . bmse001255 3 6 . . . bmse001255 3 7 . . . bmse001255 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 12.96 . 'relative height' bmse001255 3 2 . 15.00 . 'relative height' bmse001255 3 3 . 12.45 . 'relative height' bmse001255 3 4 . 10.73 . 'relative height' bmse001255 3 5 . 12.41 . 'relative height' bmse001255 3 6 . 12.91 . 'relative height' bmse001255 3 7 . 12.81 . 'relative height' bmse001255 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 117.7861 . . . . . . . . . . . bmse001255 3 2 . 1 114.7220 . . . . . . . . . . . bmse001255 3 3 . 1 114.5839 . . . . . . . . . . . bmse001255 3 4 . 1 94.8643 . . . . . . . . . . . bmse001255 3 5 . 1 93.8963 . . . . . . . . . . . bmse001255 3 6 . 1 77.8941 . . . . . . . . . . . bmse001255 3 7 . 1 64.7423 . . . . . . . . . . . bmse001255 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 bmse001255 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001255 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001255 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001255 4 2 . . . bmse001255 4 3 . . . bmse001255 4 4 . . . bmse001255 4 5 . . . bmse001255 4 6 . . . bmse001255 4 7 . . . bmse001255 4 8 . . . bmse001255 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 13.14 . 'relative height' bmse001255 4 2 . 15.00 . 'relative height' bmse001255 4 3 . 12.28 . 'relative height' bmse001255 4 4 . 11.09 . 'relative height' bmse001255 4 5 . 13.08 . 'relative height' bmse001255 4 6 . 12.76 . 'relative height' bmse001255 4 7 . 13.36 . 'relative height' bmse001255 4 8 . -8.35 . 'relative height' bmse001255 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 117.7864 . . . . . . . . . . . bmse001255 4 2 . 1 114.7224 . . . . . . . . . . . bmse001255 4 3 . 1 114.5840 . . . . . . . . . . . bmse001255 4 4 . 1 94.8647 . . . . . . . . . . . bmse001255 4 5 . 1 93.8967 . . . . . . . . . . . bmse001255 4 6 . 1 77.8943 . . . . . . . . . . . bmse001255 4 7 . 1 64.7429 . . . . . . . . . . . bmse001255 4 8 . 1 28.0767 . . . . . . . . . . . bmse001255 4 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 bmse001255 _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 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.64 ppm . . . . . . bmse001255 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001255 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001255 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001255 5 2 . . . bmse001255 5 3 . . . bmse001255 5 4 . . . bmse001255 5 5 . . . bmse001255 5 6 . . . bmse001255 5 7 . . . bmse001255 5 8 . . . bmse001255 5 9 . . . bmse001255 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 231566.67 . 'relative height' bmse001255 5 2 . 238012.40 . 'relative height' bmse001255 5 3 . 245270.77 . 'relative height' bmse001255 5 4 . 235703.90 . 'relative height' bmse001255 5 5 . 213895.23 . 'relative height' bmse001255 5 6 . 241486.91 . 'relative height' bmse001255 5 7 . 247038.70 . 'relative height' bmse001255 5 8 . 90931.21 . 'relative height' bmse001255 5 9 . 87620.54 . 'relative height' bmse001255 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 117.7129 . . . . . . . . . . . bmse001255 5 1 . 2 6.6372 . . . . . . . . . . . bmse001255 5 2 . 1 114.7946 . . . . . . . . . . . bmse001255 5 2 . 2 6.8684 . . . . . . . . . . . bmse001255 5 3 . 1 114.6028 . . . . . . . . . . . bmse001255 5 3 . 2 6.6361 . . . . . . . . . . . bmse001255 5 4 . 1 94.8669 . . . . . . . . . . . bmse001255 5 4 . 2 5.8636 . . . . . . . . . . . bmse001255 5 5 . 1 93.8402 . . . . . . . . . . . bmse001255 5 5 . 2 5.6870 . . . . . . . . . . . bmse001255 5 6 . 1 77.9141 . . . . . . . . . . . bmse001255 5 6 . 2 4.7110 . . . . . . . . . . . bmse001255 5 7 . 1 64.7422 . . . . . . . . . . . bmse001255 5 7 . 2 3.9761 . . . . . . . . . . . bmse001255 5 8 . 1 28.0165 . . . . . . . . . . . bmse001255 5 8 . 2 2.4565 . . . . . . . . . . . bmse001255 5 9 . 1 28.0412 . . . . . . . . . . . bmse001255 5 9 . 2 2.6547 . . . . . . . . . . . bmse001255 5 stop_ save_