######################### # 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 bmse001205 _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 . . . . . . bmse001205 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 . . bmse001205 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 . . . bmse001205 1 2 . . . bmse001205 1 3 . . . bmse001205 1 4 . . . bmse001205 1 5 . . . bmse001205 1 6 . . . bmse001205 1 7 . . . bmse001205 1 8 . . . bmse001205 1 9 . . . bmse001205 1 10 . . . bmse001205 1 11 . . . bmse001205 1 12 . . . bmse001205 1 13 . . . bmse001205 1 14 . . . bmse001205 1 15 . . . bmse001205 1 16 . . . bmse001205 1 17 . . . bmse001205 1 18 . . . bmse001205 1 19 . . . bmse001205 1 20 . . . bmse001205 1 21 . . . bmse001205 1 22 . . . bmse001205 1 23 . . . bmse001205 1 24 . . . bmse001205 1 25 . . . bmse001205 1 26 . . . bmse001205 1 27 . . . bmse001205 1 28 . . . bmse001205 1 29 . . . bmse001205 1 30 . . . bmse001205 1 31 . . . bmse001205 1 32 . . . bmse001205 1 33 . . . bmse001205 1 34 . . . bmse001205 1 35 . . . bmse001205 1 36 . . . bmse001205 1 37 . . . bmse001205 1 38 . . . bmse001205 1 39 . . . bmse001205 1 40 . . . bmse001205 1 41 . . . bmse001205 1 42 . . . bmse001205 1 43 . . . bmse001205 1 44 . . . bmse001205 1 45 . . . bmse001205 1 46 . . . bmse001205 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 . 15.00 . 'relative height' bmse001205 1 2 . 5.50 . 'relative height' bmse001205 1 3 . 5.54 . 'relative height' bmse001205 1 4 . 6.22 . 'relative height' bmse001205 1 5 . 5.24 . 'relative height' bmse001205 1 6 . 0.72 . 'relative height' bmse001205 1 7 . 1.07 . 'relative height' bmse001205 1 8 . 0.97 . 'relative height' bmse001205 1 9 . 1.19 . 'relative height' bmse001205 1 10 . 3.17 . 'relative height' bmse001205 1 11 . 1.40 . 'relative height' bmse001205 1 12 . 3.50 . 'relative height' bmse001205 1 13 . 3.80 . 'relative height' bmse001205 1 14 . 4.58 . 'relative height' bmse001205 1 15 . 3.77 . 'relative height' bmse001205 1 16 . 7.56 . 'relative height' bmse001205 1 17 . 3.63 . 'relative height' bmse001205 1 18 . 5.96 . 'relative height' bmse001205 1 19 . 3.97 . 'relative height' bmse001205 1 20 . 1.66 . 'relative height' bmse001205 1 21 . 3.07 . 'relative height' bmse001205 1 22 . 0.89 . 'relative height' bmse001205 1 23 . 0.75 . 'relative height' bmse001205 1 24 . 0.93 . 'relative height' bmse001205 1 25 . 0.90 . 'relative height' bmse001205 1 26 . 0.77 . 'relative height' bmse001205 1 27 . 0.71 . 'relative height' bmse001205 1 28 . 1.04 . 'relative height' bmse001205 1 29 . 1.18 . 'relative height' bmse001205 1 30 . 0.77 . 'relative height' bmse001205 1 31 . 3.10 . 'relative height' bmse001205 1 32 . 1.54 . 'relative height' bmse001205 1 33 . 4.89 . 'relative height' bmse001205 1 34 . 2.98 . 'relative height' bmse001205 1 35 . 4.76 . 'relative height' bmse001205 1 36 . 4.16 . 'relative height' bmse001205 1 37 . 3.82 . 'relative height' bmse001205 1 38 . 3.97 . 'relative height' bmse001205 1 39 . 3.59 . 'relative height' bmse001205 1 40 . 4.28 . 'relative height' bmse001205 1 41 . 1.62 . 'relative height' bmse001205 1 42 . 2.77 . 'relative height' bmse001205 1 43 . 0.57 . 'relative height' bmse001205 1 44 . 1.08 . 'relative height' bmse001205 1 45 . 0.48 . 'relative height' bmse001205 1 46 . 0.71 . 'relative height' bmse001205 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 4.8482 . . . . . . . . . . . bmse001205 1 2 . 1 3.7381 . . . . . . . . . . . bmse001205 1 3 . 1 3.7270 . . . . . . . . . . . bmse001205 1 4 . 1 3.7245 . . . . . . . . . . . bmse001205 1 5 . 1 3.7135 . . . . . . . . . . . bmse001205 1 6 . 1 1.8800 . . . . . . . . . . . bmse001205 1 7 . 1 1.8688 . . . . . . . . . . . bmse001205 1 8 . 1 1.8607 . . . . . . . . . . . bmse001205 1 9 . 1 1.8565 . . . . . . . . . . . bmse001205 1 10 . 1 1.8511 . . . . . . . . . . . bmse001205 1 11 . 1 1.8468 . . . . . . . . . . . bmse001205 1 12 . 1 1.8402 . . . . . . . . . . . bmse001205 1 13 . 1 1.8382 . . . . . . . . . . . bmse001205 1 14 . 1 1.8331 . . . . . . . . . . . bmse001205 1 15 . 1 1.8273 . . . . . . . . . . . bmse001205 1 16 . 1 1.8203 . . . . . . . . . . . bmse001205 1 17 . 1 1.8144 . . . . . . . . . . . bmse001205 1 18 . 1 1.8070 . . . . . . . . . . . bmse001205 1 19 . 1 1.8020 . . . . . . . . . . . bmse001205 1 20 . 1 1.7909 . . . . . . . . . . . bmse001205 1 21 . 1 1.7883 . . . . . . . . . . . bmse001205 1 22 . 1 1.7849 . . . . . . . . . . . bmse001205 1 23 . 1 1.7783 . . . . . . . . . . . bmse001205 1 24 . 1 1.7731 . . . . . . . . . . . bmse001205 1 25 . 1 1.7715 . . . . . . . . . . . bmse001205 1 26 . 1 1.7594 . . . . . . . . . . . bmse001205 1 27 . 1 1.4370 . . . . . . . . . . . bmse001205 1 28 . 1 1.4250 . . . . . . . . . . . bmse001205 1 29 . 1 1.4224 . . . . . . . . . . . bmse001205 1 30 . 1 1.4183 . . . . . . . . . . . bmse001205 1 31 . 1 1.4103 . . . . . . . . . . . bmse001205 1 32 . 1 1.4046 . . . . . . . . . . . bmse001205 1 33 . 1 1.3954 . . . . . . . . . . . bmse001205 1 34 . 1 1.3902 . . . . . . . . . . . bmse001205 1 35 . 1 1.3830 . . . . . . . . . . . bmse001205 1 36 . 1 1.3807 . . . . . . . . . . . bmse001205 1 37 . 1 1.3773 . . . . . . . . . . . bmse001205 1 38 . 1 1.3754 . . . . . . . . . . . bmse001205 1 39 . 1 1.3686 . . . . . . . . . . . bmse001205 1 40 . 1 1.3627 . . . . . . . . . . . bmse001205 1 41 . 1 1.3543 . . . . . . . . . . . bmse001205 1 42 . 1 1.3482 . . . . . . . . . . . bmse001205 1 43 . 1 1.3409 . . . . . . . . . . . bmse001205 1 44 . 1 1.3344 . . . . . . . . . . . bmse001205 1 45 . 1 1.3212 . . . . . . . . . . . bmse001205 1 46 . 1 0.9514 . . . . . . . . . . . bmse001205 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 bmse001205 _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 . . . . . . bmse001205 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 . . bmse001205 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 . . . bmse001205 2 2 . . . bmse001205 2 3 . . . bmse001205 2 4 . . . bmse001205 2 5 . . . bmse001205 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 . 4.37 . 'relative height' bmse001205 2 2 . 13.37 . 'relative height' bmse001205 2 3 . 15.00 . 'relative height' bmse001205 2 4 . 12.40 . 'relative height' bmse001205 2 5 . 7.93 . 'relative height' bmse001205 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 . 1 177.9486 . . . . . . . . . . . bmse001205 2 2 . 1 57.3243 . . . . . . . . . . . bmse001205 2 3 . 1 35.2361 . . . . . . . . . . . bmse001205 2 4 . 1 20.5158 . . . . . . . . . . . bmse001205 2 5 . 1 15.6532 . . . . . . . . . . . bmse001205 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 . . . . 8 177.9486 1 . 1 1 1 BMET001205 C8 . . . bmse001205 2 2 1 . . . . 5 57.3243 1 . 1 1 1 BMET001205 C5 . . . bmse001205 2 3 1 . . . . 4 35.2361 1 . 1 1 1 BMET001205 C4 . . . bmse001205 2 4 1 . . . . 6 20.5158 1 . 1 1 1 BMET001205 C6 . . . bmse001205 2 5 1 . . . . 7 15.6532 1 . 1 1 1 BMET001205 C7 . . . bmse001205 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 bmse001205 _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 . . . . . . bmse001205 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 . . bmse001205 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 . . . bmse001205 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 . 15.00 . 'relative height' bmse001205 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 57.3148 . . . . . . . . . . . bmse001205 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 bmse001205 _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 . . . . . . bmse001205 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 . . bmse001205 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 . . . bmse001205 4 2 . . . bmse001205 4 3 . . . bmse001205 4 4 . . . bmse001205 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 . 10.02 . 'relative height' bmse001205 4 2 . -15.00 . 'relative height' bmse001205 4 3 . -13.86 . 'relative height' bmse001205 4 4 . 8.37 . 'relative height' bmse001205 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 57.3156 . . . . . . . . . . . bmse001205 4 2 . 1 35.2315 . . . . . . . . . . . bmse001205 4 3 . 1 20.5110 . . . . . . . . . . . bmse001205 4 4 . 1 15.6476 . . . . . . . . . . . bmse001205 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Entry_ID bmse001205 _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 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small' _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' . . 182.65 ppm . . . . . . bmse001205 5 2 . . H 1 'Full H' . . 9.19 ppm . . . . . . bmse001205 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 . . bmse001205 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 . . . bmse001205 5 2 . . . bmse001205 5 3 . . . bmse001205 5 4 . . . bmse001205 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 . 165009.63 . 'relative height' bmse001205 5 2 . 159896.00 . 'relative height' bmse001205 5 3 . 117991.42 . 'relative height' bmse001205 5 4 . 150468.59 . 'relative height' bmse001205 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 56.9592 . . . . . . . . . . . bmse001205 5 1 . 2 3.7281 . . . . . . . . . . . bmse001205 5 2 . 1 34.8834 . . . . . . . . . . . bmse001205 5 2 . 2 1.8189 . . . . . . . . . . . bmse001205 5 3 . 1 20.2135 . . . . . . . . . . . bmse001205 5 3 . 2 1.3791 . . . . . . . . . . . bmse001205 5 4 . 1 15.4136 . . . . . . . . . . . bmse001205 5 4 . 2 0.9422 . . . . . . . . . . . bmse001205 5 stop_ save_