######################### # 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 bmse001208 _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 . . . . . . bmse001208 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 . . bmse001208 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 . . . bmse001208 1 2 . . . bmse001208 1 3 . . . bmse001208 1 4 . . . bmse001208 1 5 . . . bmse001208 1 6 . . . bmse001208 1 7 . . . bmse001208 1 8 . . . bmse001208 1 9 . . . bmse001208 1 10 . . . bmse001208 1 11 . . . bmse001208 1 12 . . . bmse001208 1 13 . . . bmse001208 1 14 . . . bmse001208 1 15 . . . bmse001208 1 16 . . . bmse001208 1 17 . . . bmse001208 1 18 . . . bmse001208 1 19 . . . bmse001208 1 20 . . . bmse001208 1 21 . . . bmse001208 1 22 . . . bmse001208 1 23 . . . bmse001208 1 24 . . . bmse001208 1 25 . . . bmse001208 1 26 . . . bmse001208 1 27 . . . bmse001208 1 28 . . . bmse001208 1 29 . . . bmse001208 1 30 . . . bmse001208 1 31 . . . bmse001208 1 32 . . . bmse001208 1 33 . . . bmse001208 1 34 . . . bmse001208 1 35 . . . bmse001208 1 36 . . . bmse001208 1 37 . . . bmse001208 1 38 . . . bmse001208 1 39 . . . bmse001208 1 40 . . . bmse001208 1 41 . . . bmse001208 1 42 . . . bmse001208 1 43 . . . bmse001208 1 44 . . . bmse001208 1 45 . . . bmse001208 1 46 . . . bmse001208 1 47 . . . bmse001208 1 48 . . . bmse001208 1 49 . . . bmse001208 1 50 . . . bmse001208 1 51 . . . bmse001208 1 52 . . . bmse001208 1 53 . . . bmse001208 1 54 . . . bmse001208 1 55 . . . bmse001208 1 56 . . . bmse001208 1 57 . . . bmse001208 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 . 2.60 . 'relative height' bmse001208 1 2 . 1.75 . 'relative height' bmse001208 1 3 . 1.81 . 'relative height' bmse001208 1 4 . 1.90 . 'relative height' bmse001208 1 5 . 1.92 . 'relative height' bmse001208 1 6 . 3.67 . 'relative height' bmse001208 1 7 . 3.50 . 'relative height' bmse001208 1 8 . 3.48 . 'relative height' bmse001208 1 9 . 0.71 . 'relative height' bmse001208 1 10 . 0.91 . 'relative height' bmse001208 1 11 . 0.74 . 'relative height' bmse001208 1 12 . 0.53 . 'relative height' bmse001208 1 13 . 0.74 . 'relative height' bmse001208 1 14 . 1.35 . 'relative height' bmse001208 1 15 . 1.73 . 'relative height' bmse001208 1 16 . 1.44 . 'relative height' bmse001208 1 17 . 0.87 . 'relative height' bmse001208 1 18 . 0.97 . 'relative height' bmse001208 1 19 . 0.77 . 'relative height' bmse001208 1 20 . 2.69 . 'relative height' bmse001208 1 21 . 2.80 . 'relative height' bmse001208 1 22 . 2.68 . 'relative height' bmse001208 1 23 . 4.54 . 'relative height' bmse001208 1 24 . 3.79 . 'relative height' bmse001208 1 25 . 0.76 . 'relative height' bmse001208 1 26 . 0.78 . 'relative height' bmse001208 1 27 . 0.94 . 'relative height' bmse001208 1 28 . 0.94 . 'relative height' bmse001208 1 29 . 1.08 . 'relative height' bmse001208 1 30 . 2.68 . 'relative height' bmse001208 1 31 . 2.21 . 'relative height' bmse001208 1 32 . 2.03 . 'relative height' bmse001208 1 33 . 5.42 . 'relative height' bmse001208 1 34 . 2.31 . 'relative height' bmse001208 1 35 . 2.93 . 'relative height' bmse001208 1 36 . 1.56 . 'relative height' bmse001208 1 37 . 1.59 . 'relative height' bmse001208 1 38 . 1.57 . 'relative height' bmse001208 1 39 . 0.51 . 'relative height' bmse001208 1 40 . 0.61 . 'relative height' bmse001208 1 41 . 0.52 . 'relative height' bmse001208 1 42 . 0.62 . 'relative height' bmse001208 1 43 . 0.66 . 'relative height' bmse001208 1 44 . 1.12 . 'relative height' bmse001208 1 45 . 0.54 . 'relative height' bmse001208 1 46 . 0.46 . 'relative height' bmse001208 1 47 . 0.44 . 'relative height' bmse001208 1 48 . 0.72 . 'relative height' bmse001208 1 49 . 0.45 . 'relative height' bmse001208 1 50 . 14.97 . 'relative height' bmse001208 1 51 . 15.00 . 'relative height' bmse001208 1 52 . 1.31 . 'relative height' bmse001208 1 53 . 1.29 . 'relative height' bmse001208 1 54 . 2.47 . 'relative height' bmse001208 1 55 . 14.83 . 'relative height' bmse001208 1 56 . 1.86 . 'relative height' bmse001208 1 57 . 2.16 . 'relative height' bmse001208 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 7.2574 . . . . . . . . . . . bmse001208 1 2 . 1 6.4068 . . . . . . . . . . . bmse001208 1 3 . 1 6.3852 . . . . . . . . . . . bmse001208 1 4 . 1 6.3716 . . . . . . . . . . . bmse001208 1 5 . 1 6.3499 . . . . . . . . . . . bmse001208 1 6 . 1 5.2599 . . . . . . . . . . . bmse001208 1 7 . 1 5.2591 . . . . . . . . . . . bmse001208 1 8 . 1 5.2246 . . . . . . . . . . . bmse001208 1 9 . 1 5.1692 . . . . . . . . . . . bmse001208 1 10 . 1 5.1664 . . . . . . . . . . . bmse001208 1 11 . 1 5.1635 . . . . . . . . . . . bmse001208 1 12 . 1 5.1605 . . . . . . . . . . . bmse001208 1 13 . 1 5.1580 . . . . . . . . . . . bmse001208 1 14 . 1 5.1554 . . . . . . . . . . . bmse001208 1 15 . 1 5.1526 . . . . . . . . . . . bmse001208 1 16 . 1 5.1499 . . . . . . . . . . . bmse001208 1 17 . 1 5.1415 . . . . . . . . . . . bmse001208 1 18 . 1 5.1390 . . . . . . . . . . . bmse001208 1 19 . 1 5.1364 . . . . . . . . . . . bmse001208 1 20 . 1 5.0673 . . . . . . . . . . . bmse001208 1 21 . 1 5.0662 . . . . . . . . . . . bmse001208 1 22 . 1 5.0446 . . . . . . . . . . . bmse001208 1 23 . 1 5.0148 . . . . . . . . . . . bmse001208 1 24 . 1 4.9985 . . . . . . . . . . . bmse001208 1 25 . 1 2.2436 . . . . . . . . . . . bmse001208 1 26 . 1 2.2423 . . . . . . . . . . . bmse001208 1 27 . 1 2.2384 . . . . . . . . . . . bmse001208 1 28 . 1 2.2365 . . . . . . . . . . . bmse001208 1 29 . 1 2.2308 . . . . . . . . . . . bmse001208 1 30 . 1 2.2252 . . . . . . . . . . . bmse001208 1 31 . 1 2.2206 . . . . . . . . . . . bmse001208 1 32 . 1 2.2184 . . . . . . . . . . . bmse001208 1 33 . 1 2.2103 . . . . . . . . . . . bmse001208 1 34 . 1 2.1960 . . . . . . . . . . . bmse001208 1 35 . 1 2.1832 . . . . . . . . . . . bmse001208 1 36 . 1 2.1714 . . . . . . . . . . . bmse001208 1 37 . 1 2.1687 . . . . . . . . . . . bmse001208 1 38 . 1 2.1666 . . . . . . . . . . . bmse001208 1 39 . 1 2.1571 . . . . . . . . . . . bmse001208 1 40 . 1 2.1527 . . . . . . . . . . . bmse001208 1 41 . 1 2.0797 . . . . . . . . . . . bmse001208 1 42 . 1 2.0699 . . . . . . . . . . . bmse001208 1 43 . 1 2.0647 . . . . . . . . . . . bmse001208 1 44 . 1 2.0318 . . . . . . . . . . . bmse001208 1 45 . 1 2.0015 . . . . . . . . . . . bmse001208 1 46 . 1 1.9895 . . . . . . . . . . . bmse001208 1 47 . 1 1.7157 . . . . . . . . . . . bmse001208 1 48 . 1 1.7137 . . . . . . . . . . . bmse001208 1 49 . 1 1.7117 . . . . . . . . . . . bmse001208 1 50 . 1 1.6977 . . . . . . . . . . . bmse001208 1 51 . 1 1.6958 . . . . . . . . . . . bmse001208 1 52 . 1 1.6859 . . . . . . . . . . . bmse001208 1 53 . 1 1.6827 . . . . . . . . . . . bmse001208 1 54 . 1 1.6739 . . . . . . . . . . . bmse001208 1 55 . 1 1.6101 . . . . . . . . . . . bmse001208 1 56 . 1 1.6021 . . . . . . . . . . . bmse001208 1 57 . 1 1.5937 . . . . . . . . . . . bmse001208 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 bmse001208 _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 . . . . . . bmse001208 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 . . bmse001208 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 . . . bmse001208 2 2 . . . bmse001208 2 3 . . . bmse001208 2 4 . . . bmse001208 2 5 . . . bmse001208 2 6 . . . bmse001208 2 7 . . . bmse001208 2 8 . . . bmse001208 2 9 . . . bmse001208 2 10 . . . bmse001208 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 . 1.98 . 'relative height' bmse001208 2 2 . 5.64 . 'relative height' bmse001208 2 3 . 2.15 . 'relative height' bmse001208 2 4 . 4.85 . 'relative height' bmse001208 2 5 . 5.66 . 'relative height' bmse001208 2 6 . 5.80 . 'relative height' bmse001208 2 7 . 4.59 . 'relative height' bmse001208 2 8 . 3.87 . 'relative height' bmse001208 2 9 . 6.77 . 'relative height' bmse001208 2 10 . 3.91 . 'relative height' bmse001208 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 . 1 146.1351 . . . . . . . . . . . bmse001208 2 2 . 1 138.9792 . . . . . . . . . . . bmse001208 2 3 . 1 131.8151 . . . . . . . . . . . bmse001208 2 4 . 1 124.1227 . . . . . . . . . . . bmse001208 2 5 . 1 115.7076 . . . . . . . . . . . bmse001208 2 6 . 1 113.0734 . . . . . . . . . . . bmse001208 2 7 . 1 31.3771 . . . . . . . . . . . bmse001208 2 8 . 1 26.6991 . . . . . . . . . . . bmse001208 2 9 . 1 25.7083 . . . . . . . . . . . bmse001208 2 10 . 1 17.7165 . . . . . . . . . . . bmse001208 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 . . . . 1 146.1351 1 . 1 1 1 BMET001208 C1 . . . bmse001208 2 2 1 . . . . 6 138.9792 1 . 1 1 1 BMET001208 C6 . . . bmse001208 2 3 1 . . . . 5 131.8151 1 . 1 1 1 BMET001208 C5 . . . bmse001208 2 4 1 . . . . 4 124.1227 1 . 1 1 1 BMET001208 C4 . . . bmse001208 2 5 1 . . . . 7 115.7076 1 . 1 1 1 BMET001208 C7 . . . bmse001208 2 6 1 . . . . 10 113.0734 1 . 1 1 1 BMET001208 C10 . . . bmse001208 2 7 1 . . . . 3 31.3771 1 . 1 1 1 BMET001208 C3 . . . bmse001208 2 8 1 . . . . 2 26.6991 1 . 1 1 1 BMET001208 C2 . . . bmse001208 2 9 1 . . . . 8 25.7083 1 . 1 1 1 BMET001208 C8 . . . bmse001208 2 10 1 . . . . 9 17.7165 1 . 1 1 1 BMET001208 C9 . . . bmse001208 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 bmse001208 _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 . . . . . . bmse001208 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 . . bmse001208 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 . . . bmse001208 3 2 . . . bmse001208 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 . 7.00 . 'relative height' bmse001208 3 2 . 15.00 . 'relative height' bmse001208 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 . 1 138.9770 . . . . . . . . . . . bmse001208 3 2 . 1 124.1247 . . . . . . . . . . . bmse001208 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 bmse001208 _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 . . . . . . bmse001208 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 . . bmse001208 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 . . . bmse001208 4 2 . . . bmse001208 4 3 . . . bmse001208 4 4 . . . bmse001208 4 5 . . . bmse001208 4 6 . . . bmse001208 4 7 . . . bmse001208 4 8 . . . bmse001208 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 . 6.03 . 'relative height' bmse001208 4 2 . 12.68 . 'relative height' bmse001208 4 3 . -9.29 . 'relative height' bmse001208 4 4 . -11.42 . 'relative height' bmse001208 4 5 . -15.00 . 'relative height' bmse001208 4 6 . -10.79 . 'relative height' bmse001208 4 7 . 7.88 . 'relative height' bmse001208 4 8 . 9.13 . 'relative height' bmse001208 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 . 1 138.9633 . . . . . . . . . . . bmse001208 4 2 . 1 124.1113 . . . . . . . . . . . bmse001208 4 3 . 1 115.6947 . . . . . . . . . . . bmse001208 4 4 . 1 113.0609 . . . . . . . . . . . bmse001208 4 5 . 1 31.3664 . . . . . . . . . . . bmse001208 4 6 . 1 26.6837 . . . . . . . . . . . bmse001208 4 7 . 1 25.6950 . . . . . . . . . . . bmse001208 4 8 . 1 17.7009 . . . . . . . . . . . bmse001208 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 bmse001208 _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 . . . . . . bmse001208 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001208 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 . . bmse001208 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 . . . bmse001208 5 2 . . . bmse001208 5 3 . . . bmse001208 5 4 . . . bmse001208 5 5 . . . bmse001208 5 6 . . . bmse001208 5 7 . . . bmse001208 5 8 . . . bmse001208 5 9 . . . bmse001208 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 . 33481.88 . 'relative height' bmse001208 5 2 . 94899.39 . 'relative height' bmse001208 5 3 . 246687.41 . 'relative height' bmse001208 5 4 . 112006.04 . 'relative height' bmse001208 5 5 . 87755.62 . 'relative height' bmse001208 5 6 . 180153.09 . 'relative height' bmse001208 5 7 . 131624.41 . 'relative height' bmse001208 5 8 . 464413.80 . 'relative height' bmse001208 5 9 . 296733.39 . 'relative height' bmse001208 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 . 1 139.0021 . . . . . . . . . . . bmse001208 5 1 . 2 6.3730 . . . . . . . . . . . bmse001208 5 2 . 1 124.1332 . . . . . . . . . . . bmse001208 5 2 . 2 5.1489 . . . . . . . . . . . bmse001208 5 3 . 1 115.6849 . . . . . . . . . . . bmse001208 5 3 . 2 5.0124 . . . . . . . . . . . bmse001208 5 4 . 1 113.0378 . . . . . . . . . . . bmse001208 5 4 . 2 5.0579 . . . . . . . . . . . bmse001208 5 5 . 1 112.9815 . . . . . . . . . . . bmse001208 5 5 . 2 5.2349 . . . . . . . . . . . bmse001208 5 6 . 1 31.3384 . . . . . . . . . . . bmse001208 5 6 . 2 2.2033 . . . . . . . . . . . bmse001208 5 7 . 1 26.7435 . . . . . . . . . . . bmse001208 5 7 . 2 2.1728 . . . . . . . . . . . bmse001208 5 8 . 1 25.6593 . . . . . . . . . . . bmse001208 5 8 . 2 1.6894 . . . . . . . . . . . bmse001208 5 9 . 1 17.7085 . . . . . . . . . . . bmse001208 5 9 . 2 1.6029 . . . . . . . . . . . bmse001208 5 stop_ save_