######################### # 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 bmse001266 _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 . . . . . . bmse001266 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 . . bmse001266 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 . . . bmse001266 1 2 . . . bmse001266 1 3 . . . bmse001266 1 4 . . . bmse001266 1 5 . . . bmse001266 1 6 . . . bmse001266 1 7 . . . bmse001266 1 8 . . . bmse001266 1 9 . . . bmse001266 1 10 . . . bmse001266 1 11 . . . bmse001266 1 12 . . . bmse001266 1 13 . . . bmse001266 1 14 . . . bmse001266 1 15 . . . bmse001266 1 16 . . . bmse001266 1 17 . . . bmse001266 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 . 1.26 . 'relative height' bmse001266 1 2 . 1.49 . 'relative height' bmse001266 1 3 . 1.27 . 'relative height' bmse001266 1 4 . 1.05 . 'relative height' bmse001266 1 5 . 1.58 . 'relative height' bmse001266 1 6 . 1.89 . 'relative height' bmse001266 1 7 . 1.82 . 'relative height' bmse001266 1 8 . 2.90 . 'relative height' bmse001266 1 9 . 1.26 . 'relative height' bmse001266 1 10 . 1.31 . 'relative height' bmse001266 1 11 . 1.40 . 'relative height' bmse001266 1 12 . 1.35 . 'relative height' bmse001266 1 13 . 4.84 . 'relative height' bmse001266 1 14 . 8.27 . 'relative height' bmse001266 1 15 . 8.46 . 'relative height' bmse001266 1 16 . 15.00 . 'relative height' bmse001266 1 17 . 3.14 . 'relative height' bmse001266 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 8.2054 . . . . . . . . . . . bmse001266 1 2 . 1 8.1741 . . . . . . . . . . . bmse001266 1 3 . 1 7.8496 . . . . . . . . . . . bmse001266 1 4 . 1 7.8184 . . . . . . . . . . . bmse001266 1 5 . 1 7.6191 . . . . . . . . . . . bmse001266 1 6 . 1 7.6059 . . . . . . . . . . . bmse001266 1 7 . 1 7.4288 . . . . . . . . . . . bmse001266 1 8 . 1 7.4153 . . . . . . . . . . . bmse001266 1 9 . 1 6.6724 . . . . . . . . . . . bmse001266 1 10 . 1 6.6524 . . . . . . . . . . . bmse001266 1 11 . 1 5.4972 . . . . . . . . . . . bmse001266 1 12 . 1 5.4773 . . . . . . . . . . . bmse001266 1 13 . 1 3.8071 . . . . . . . . . . . bmse001266 1 14 . 1 2.7085 . . . . . . . . . . . bmse001266 1 15 . 1 2.0834 . . . . . . . . . . . bmse001266 1 16 . 1 1.5333 . . . . . . . . . . . bmse001266 1 17 . 1 1.2516 . . . . . . . . . . . bmse001266 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 bmse001266 _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 . . . . . . bmse001266 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 . . bmse001266 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 . . . bmse001266 2 2 . . . bmse001266 2 3 . . . bmse001266 2 4 . . . bmse001266 2 5 . . . bmse001266 2 6 . . . bmse001266 2 7 . . . bmse001266 2 8 . . . bmse001266 2 9 . . . bmse001266 2 10 . . . bmse001266 2 11 . . . bmse001266 2 12 . . . bmse001266 2 13 . . . bmse001266 2 14 . . . bmse001266 2 15 . . . bmse001266 2 16 . . . bmse001266 2 17 . . . bmse001266 2 18 . . . bmse001266 2 19 . . . bmse001266 2 20 . . . bmse001266 2 21 . . . bmse001266 2 22 . . . bmse001266 2 23 . . . bmse001266 2 24 . . . bmse001266 2 25 . . . bmse001266 2 26 . . . bmse001266 2 27 . . . bmse001266 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 . 0.25 . 'relative height' bmse001266 2 2 . 0.34 . 'relative height' bmse001266 2 3 . 0.31 . 'relative height' bmse001266 2 4 . 0.02 . 'relative height' bmse001266 2 5 . 0.13 . 'relative height' bmse001266 2 6 . 0.24 . 'relative height' bmse001266 2 7 . 0.02 . 'relative height' bmse001266 2 8 . 0.30 . 'relative height' bmse001266 2 9 . 0.56 . 'relative height' bmse001266 2 10 . 0.36 . 'relative height' bmse001266 2 11 . 0.56 . 'relative height' bmse001266 2 12 . 1.31 . 'relative height' bmse001266 2 13 . 1.34 . 'relative height' bmse001266 2 14 . 0.61 . 'relative height' bmse001266 2 15 . 0.59 . 'relative height' bmse001266 2 16 . 0.55 . 'relative height' bmse001266 2 17 . 0.29 . 'relative height' bmse001266 2 18 . 0.08 . 'relative height' bmse001266 2 19 . 0.20 . 'relative height' bmse001266 2 20 . 0.06 . 'relative height' bmse001266 2 21 . 0.28 . 'relative height' bmse001266 2 22 . 0.25 . 'relative height' bmse001266 2 23 . 0.58 . 'relative height' bmse001266 2 24 . 0.47 . 'relative height' bmse001266 2 25 . 1.18 . 'relative height' bmse001266 2 26 . 0.49 . 'relative height' bmse001266 2 27 . 0.62 . 'relative height' bmse001266 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 . 1 204.0876 . . . . . . . . . . . bmse001266 2 2 . 1 192.8522 . . . . . . . . . . . bmse001266 2 3 . 1 162.7931 . . . . . . . . . . . bmse001266 2 4 . 1 160.7089 . . . . . . . . . . . bmse001266 2 5 . 1 159.5742 . . . . . . . . . . . bmse001266 2 6 . 1 158.7396 . . . . . . . . . . . bmse001266 2 7 . 1 156.4154 . . . . . . . . . . . bmse001266 2 8 . 1 155.4049 . . . . . . . . . . . bmse001266 2 9 . 1 143.3465 . . . . . . . . . . . bmse001266 2 10 . 1 135.4116 . . . . . . . . . . . bmse001266 2 11 . 1 130.3737 . . . . . . . . . . . bmse001266 2 12 . 1 129.0138 . . . . . . . . . . . bmse001266 2 13 . 1 128.3996 . . . . . . . . . . . bmse001266 2 14 . 1 126.7308 . . . . . . . . . . . bmse001266 2 15 . 1 125.1066 . . . . . . . . . . . bmse001266 2 16 . 1 117.1999 . . . . . . . . . . . bmse001266 2 17 . 1 106.4603 . . . . . . . . . . . bmse001266 2 18 . 1 105.9652 . . . . . . . . . . . bmse001266 2 19 . 1 105.2672 . . . . . . . . . . . bmse001266 2 20 . 1 104.0787 . . . . . . . . . . . bmse001266 2 21 . 1 103.7426 . . . . . . . . . . . bmse001266 2 22 . 1 101.8332 . . . . . . . . . . . bmse001266 2 23 . 1 78.1609 . . . . . . . . . . . bmse001266 2 24 . 1 32.6023 . . . . . . . . . . . bmse001266 2 25 . 1 27.9990 . . . . . . . . . . . bmse001266 2 26 . 1 15.7835 . . . . . . . . . . . bmse001266 2 27 . 1 7.4682 . . . . . . . . . . . bmse001266 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 . . . . 16 204.0876 1 . 1 1 1 BMET001266 C16 . . . bmse001266 2 2 1 . . . . 21 192.8522 1 . 1 1 1 BMET001266 C21 . . . bmse001266 2 3 1 . . . . 28 162.7931 1 . 1 1 1 BMET001266 C28 . . . bmse001266 2 4 1 . . . . 24 160.7089 1 . 1 1 1 BMET001266 C24 . . . bmse001266 2 5 1 . . . . 27 159.5742 1 . 1 1 1 BMET001266 C27 . . . bmse001266 2 6 1 . . . . 26 158.7396 1 . 1 1 1 BMET001266 C26 . . . bmse001266 2 7 1 . . . . 25 156.4154 1 . 1 1 1 BMET001266 C25 . . . bmse001266 2 8 1 . . . . 29 155.4049 1 . 1 1 1 BMET001266 C29 . . . bmse001266 2 9 1 . . . . 10 143.3465 1 . 1 1 1 BMET001266 C10 . . . bmse001266 2 10 1 . . . . 17 135.4116 1 . 1 1 1 BMET001266 C17 . . . bmse001266 2 11 1 . . . . 5 130.3737 1 . 1 1 1 BMET001266 C5 . . . bmse001266 2 12 1 . . . . 6 129.0138 1 . 1 1 1 BMET001266 C6 . . . bmse001266 2 13 1 . . . . 8 128.3996 1 . 1 1 1 BMET001266 C8 . . . bmse001266 2 14 1 . . . . 11 126.7308 1 . 1 1 1 BMET001266 C11 . . . bmse001266 2 15 1 . . . . 13 125.1066 1 . 1 1 1 BMET001266 C13 . . . bmse001266 2 16 1 . . . . 12 117.1999 1 . 1 1 1 BMET001266 C12 . . . bmse001266 2 17 1 . . . . 20 106.4603 1 . 1 1 1 BMET001266 C20 . . . bmse001266 2 18 1 . . . . 23 105.9652 1 . 1 1 1 BMET001266 C23 . . . bmse001266 2 19 1 . . . . 19 105.2672 1 . 1 1 1 BMET001266 C19 . . . bmse001266 2 20 1 . . . . 22 104.0787 1 . 1 1 1 BMET001266 C22 . . . bmse001266 2 21 1 . . . . 18 103.7426 1 . 1 1 1 BMET001266 C18 . . . bmse001266 2 22 1 . . . . 15 101.8332 1 . 1 1 1 BMET001266 C15 . . . bmse001266 2 23 1 . . . . 30 78.1609 1 . 1 1 1 BMET001266 C30 . . . bmse001266 2 24 1 . . . . 2 32.6023 1 . 1 1 1 BMET001266 C2 . . . bmse001266 2 25 1 . . . . 3 27.9990 1 . 1 1 1 BMET001266 C3 . . . bmse001266 2 26 1 . . . . 14 15.7835 1 . 1 1 1 BMET001266 C14 . . . bmse001266 2 27 1 . . . . 1 7.4682 1 . 1 1 1 BMET001266 C1 . . . bmse001266 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 bmse001266 _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 . . . . . . bmse001266 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 . . bmse001266 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 . . . bmse001266 3 2 . . . bmse001266 3 3 . . . bmse001266 3 4 . . . bmse001266 3 5 . . . bmse001266 3 6 . . . bmse001266 3 7 . . . bmse001266 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 . 6.80 . 'relative height' bmse001266 3 2 . 6.53 . 'relative height' bmse001266 3 3 . 13.56 . 'relative height' bmse001266 3 4 . 15.00 . 'relative height' bmse001266 3 5 . 6.59 . 'relative height' bmse001266 3 6 . 6.77 . 'relative height' bmse001266 3 7 . 6.17 . 'relative height' bmse001266 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 . 1 143.3316 . . . . . . . . . . . bmse001266 3 2 . 1 130.3597 . . . . . . . . . . . bmse001266 3 3 . 1 128.9993 . . . . . . . . . . . bmse001266 3 4 . 1 128.3856 . . . . . . . . . . . bmse001266 3 5 . 1 126.7167 . . . . . . . . . . . bmse001266 3 6 . 1 125.0918 . . . . . . . . . . . bmse001266 3 7 . 1 117.1851 . . . . . . . . . . . bmse001266 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 bmse001266 _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 . . . . . . bmse001266 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 . . bmse001266 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 . . . bmse001266 4 2 . . . bmse001266 4 3 . . . bmse001266 4 4 . . . bmse001266 4 5 . . . bmse001266 4 6 . . . bmse001266 4 7 . . . bmse001266 4 8 . . . bmse001266 4 9 . . . bmse001266 4 10 . . . bmse001266 4 11 . . . bmse001266 4 12 . . . bmse001266 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 . 6.09 . 'relative height' bmse001266 4 2 . 5.88 . 'relative height' bmse001266 4 3 . 11.62 . 'relative height' bmse001266 4 4 . 13.80 . 'relative height' bmse001266 4 5 . 5.96 . 'relative height' bmse001266 4 6 . 5.88 . 'relative height' bmse001266 4 7 . 5.23 . 'relative height' bmse001266 4 8 . 4.84 . 'relative height' bmse001266 4 9 . -2.75 . 'relative height' bmse001266 4 10 . 15.00 . 'relative height' bmse001266 4 11 . -6.25 . 'relative height' bmse001266 4 12 . 9.02 . 'relative height' bmse001266 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 . 1 143.3432 . . . . . . . . . . . bmse001266 4 2 . 1 130.3716 . . . . . . . . . . . bmse001266 4 3 . 1 129.0124 . . . . . . . . . . . bmse001266 4 4 . 1 128.3984 . . . . . . . . . . . bmse001266 4 5 . 1 126.7290 . . . . . . . . . . . bmse001266 4 6 . 1 125.1035 . . . . . . . . . . . bmse001266 4 7 . 1 117.1975 . . . . . . . . . . . bmse001266 4 8 . 1 32.6013 . . . . . . . . . . . bmse001266 4 9 . 1 29.7000 . . . . . . . . . . . bmse001266 4 10 . 1 27.9998 . . . . . . . . . . . bmse001266 4 11 . 1 15.7828 . . . . . . . . . . . bmse001266 4 12 . 1 7.4700 . . . . . . . . . . . bmse001266 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 bmse001266 _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 . . . . . . bmse001266 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001266 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 . . bmse001266 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 . . . bmse001266 5 2 . . . bmse001266 5 3 . . . bmse001266 5 4 . . . bmse001266 5 5 . . . bmse001266 5 6 . . . bmse001266 5 7 . . . bmse001266 5 8 . . . bmse001266 5 9 . . . bmse001266 5 10 . . . bmse001266 5 11 . . . bmse001266 5 12 . . . bmse001266 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 . 44111.62 . 'relative height' bmse001266 5 2 . 47943.63 . 'relative height' bmse001266 5 3 . 113858.71 . 'relative height' bmse001266 5 4 . 150179.65 . 'relative height' bmse001266 5 5 . 41395.66 . 'relative height' bmse001266 5 6 . 66805.12 . 'relative height' bmse001266 5 7 . 64216.30 . 'relative height' bmse001266 5 8 . 247232.54 . 'relative height' bmse001266 5 9 . 52353.39 . 'relative height' bmse001266 5 10 . 307033.65 . 'relative height' bmse001266 5 11 . 143999.71 . 'relative height' bmse001266 5 12 . 114333.47 . 'relative height' bmse001266 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 . 1 143.4184 . . . . . . . . . . . bmse001266 5 1 . 2 7.8240 . . . . . . . . . . . bmse001266 5 2 . 1 130.3432 . . . . . . . . . . . bmse001266 5 2 . 2 7.4208 . . . . . . . . . . . bmse001266 5 3 . 1 129.1174 . . . . . . . . . . . bmse001266 5 3 . 2 7.4208 . . . . . . . . . . . bmse001266 5 4 . 1 128.4636 . . . . . . . . . . . bmse001266 5 4 . 2 7.6075 . . . . . . . . . . . bmse001266 5 5 . 1 126.5841 . . . . . . . . . . . bmse001266 5 5 . 2 8.1898 . . . . . . . . . . . bmse001266 5 6 . 1 125.1948 . . . . . . . . . . . bmse001266 5 6 . 2 5.4872 . . . . . . . . . . . bmse001266 5 7 . 1 117.1863 . . . . . . . . . . . bmse001266 5 7 . 2 6.6668 . . . . . . . . . . . bmse001266 5 8 . 1 32.5225 . . . . . . . . . . . bmse001266 5 8 . 2 2.7032 . . . . . . . . . . . bmse001266 5 9 . 1 29.6548 . . . . . . . . . . . bmse001266 5 9 . 2 1.2586 . . . . . . . . . . . bmse001266 5 10 . 1 28.0254 . . . . . . . . . . . bmse001266 5 10 . 2 1.5375 . . . . . . . . . . . bmse001266 5 11 . 1 15.7724 . . . . . . . . . . . bmse001266 5 11 . 2 3.8045 . . . . . . . . . . . bmse001266 5 12 . 1 7.6255 . . . . . . . . . . . bmse001266 5 12 . 2 2.0882 . . . . . . . . . . . bmse001266 5 stop_ save_