######################### # 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 bmse001226 _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 . . . . . . bmse001226 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 . . bmse001226 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 . . . bmse001226 1 2 . . . bmse001226 1 3 . . . bmse001226 1 4 . . . bmse001226 1 5 . . . bmse001226 1 6 . . . bmse001226 1 7 . . . bmse001226 1 8 . . . bmse001226 1 9 . . . bmse001226 1 10 . . . bmse001226 1 11 . . . bmse001226 1 12 . . . bmse001226 1 13 . . . bmse001226 1 14 . . . bmse001226 1 15 . . . bmse001226 1 16 . . . bmse001226 1 17 . . . bmse001226 1 18 . . . bmse001226 1 19 . . . bmse001226 1 20 . . . bmse001226 1 21 . . . bmse001226 1 22 . . . bmse001226 1 23 . . . bmse001226 1 24 . . . bmse001226 1 25 . . . bmse001226 1 26 . . . bmse001226 1 27 . . . bmse001226 1 28 . . . bmse001226 1 29 . . . bmse001226 1 30 . . . bmse001226 1 31 . . . bmse001226 1 32 . . . bmse001226 1 33 . . . bmse001226 1 34 . . . bmse001226 1 35 . . . bmse001226 1 36 . . . bmse001226 1 37 . . . bmse001226 1 38 . . . bmse001226 1 39 . . . bmse001226 1 40 . . . bmse001226 1 41 . . . bmse001226 1 42 . . . bmse001226 1 43 . . . bmse001226 1 44 . . . bmse001226 1 45 . . . bmse001226 1 46 . . . bmse001226 1 47 . . . bmse001226 1 48 . . . bmse001226 1 49 . . . bmse001226 1 50 . . . bmse001226 1 51 . . . bmse001226 1 52 . . . bmse001226 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 . 0.72 . 'relative height' bmse001226 1 2 . 0.73 . 'relative height' bmse001226 1 3 . 0.72 . 'relative height' bmse001226 1 4 . 0.73 . 'relative height' bmse001226 1 5 . 0.41 . 'relative height' bmse001226 1 6 . 1.00 . 'relative height' bmse001226 1 7 . 1.43 . 'relative height' bmse001226 1 8 . 1.81 . 'relative height' bmse001226 1 9 . 0.82 . 'relative height' bmse001226 1 10 . 1.85 . 'relative height' bmse001226 1 11 . 1.37 . 'relative height' bmse001226 1 12 . 0.82 . 'relative height' bmse001226 1 13 . 0.38 . 'relative height' bmse001226 1 14 . 0.44 . 'relative height' bmse001226 1 15 . 0.34 . 'relative height' bmse001226 1 16 . 0.58 . 'relative height' bmse001226 1 17 . 0.57 . 'relative height' bmse001226 1 18 . 0.46 . 'relative height' bmse001226 1 19 . 0.35 . 'relative height' bmse001226 1 20 . 0.38 . 'relative height' bmse001226 1 21 . 0.37 . 'relative height' bmse001226 1 22 . 0.39 . 'relative height' bmse001226 1 23 . 0.25 . 'relative height' bmse001226 1 24 . 0.27 . 'relative height' bmse001226 1 25 . 0.36 . 'relative height' bmse001226 1 26 . 0.35 . 'relative height' bmse001226 1 27 . 0.28 . 'relative height' bmse001226 1 28 . 0.31 . 'relative height' bmse001226 1 29 . 0.92 . 'relative height' bmse001226 1 30 . 0.53 . 'relative height' bmse001226 1 31 . 0.54 . 'relative height' bmse001226 1 32 . 0.87 . 'relative height' bmse001226 1 33 . 0.90 . 'relative height' bmse001226 1 34 . 0.49 . 'relative height' bmse001226 1 35 . 0.46 . 'relative height' bmse001226 1 36 . 0.51 . 'relative height' bmse001226 1 37 . 0.55 . 'relative height' bmse001226 1 38 . 11.03 . 'relative height' bmse001226 1 39 . 0.56 . 'relative height' bmse001226 1 40 . 0.79 . 'relative height' bmse001226 1 41 . 0.82 . 'relative height' bmse001226 1 42 . 0.99 . 'relative height' bmse001226 1 43 . 1.02 . 'relative height' bmse001226 1 44 . 0.78 . 'relative height' bmse001226 1 45 . 0.78 . 'relative height' bmse001226 1 46 . 0.58 . 'relative height' bmse001226 1 47 . 0.33 . 'relative height' bmse001226 1 48 . 0.36 . 'relative height' bmse001226 1 49 . 15.00 . 'relative height' bmse001226 1 50 . 0.33 . 'relative height' bmse001226 1 51 . 0.25 . 'relative height' bmse001226 1 52 . 11.16 . 'relative height' bmse001226 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 3.6717 . . . . . . . . . . . bmse001226 1 2 . 1 3.6636 . . . . . . . . . . . bmse001226 1 3 . 1 3.6570 . . . . . . . . . . . bmse001226 1 4 . 1 3.6489 . . . . . . . . . . . bmse001226 1 5 . 1 1.7885 . . . . . . . . . . . bmse001226 1 6 . 1 1.7806 . . . . . . . . . . . bmse001226 1 7 . 1 1.7739 . . . . . . . . . . . bmse001226 1 8 . 1 1.7718 . . . . . . . . . . . bmse001226 1 9 . 1 1.7663 . . . . . . . . . . . bmse001226 1 10 . 1 1.7566 . . . . . . . . . . . bmse001226 1 11 . 1 1.7491 . . . . . . . . . . . bmse001226 1 12 . 1 1.7408 . . . . . . . . . . . bmse001226 1 13 . 1 1.7334 . . . . . . . . . . . bmse001226 1 14 . 1 1.7306 . . . . . . . . . . . bmse001226 1 15 . 1 1.7164 . . . . . . . . . . . bmse001226 1 16 . 1 1.7099 . . . . . . . . . . . bmse001226 1 17 . 1 1.7092 . . . . . . . . . . . bmse001226 1 18 . 1 1.7019 . . . . . . . . . . . bmse001226 1 19 . 1 1.7004 . . . . . . . . . . . bmse001226 1 20 . 1 1.6942 . . . . . . . . . . . bmse001226 1 21 . 1 1.6882 . . . . . . . . . . . bmse001226 1 22 . 1 1.6870 . . . . . . . . . . . bmse001226 1 23 . 1 1.6839 . . . . . . . . . . . bmse001226 1 24 . 1 1.6825 . . . . . . . . . . . bmse001226 1 25 . 1 1.6801 . . . . . . . . . . . bmse001226 1 26 . 1 1.6784 . . . . . . . . . . . bmse001226 1 27 . 1 1.6741 . . . . . . . . . . . bmse001226 1 28 . 1 1.6726 . . . . . . . . . . . bmse001226 1 29 . 1 1.6627 . . . . . . . . . . . bmse001226 1 30 . 1 1.5579 . . . . . . . . . . . bmse001226 1 31 . 1 1.5520 . . . . . . . . . . . bmse001226 1 32 . 1 1.5357 . . . . . . . . . . . bmse001226 1 33 . 1 1.5290 . . . . . . . . . . . bmse001226 1 34 . 1 1.5119 . . . . . . . . . . . bmse001226 1 35 . 1 1.5042 . . . . . . . . . . . bmse001226 1 36 . 1 1.0719 . . . . . . . . . . . bmse001226 1 37 . 1 1.0640 . . . . . . . . . . . bmse001226 1 38 . 1 1.0566 . . . . . . . . . . . bmse001226 1 39 . 1 1.0489 . . . . . . . . . . . bmse001226 1 40 . 1 1.0456 . . . . . . . . . . . bmse001226 1 41 . 1 1.0298 . . . . . . . . . . . bmse001226 1 42 . 1 1.0237 . . . . . . . . . . . bmse001226 1 43 . 1 1.0184 . . . . . . . . . . . bmse001226 1 44 . 1 1.0128 . . . . . . . . . . . bmse001226 1 45 . 1 0.9953 . . . . . . . . . . . bmse001226 1 46 . 1 0.9880 . . . . . . . . . . . bmse001226 1 47 . 1 0.9767 . . . . . . . . . . . bmse001226 1 48 . 1 0.9691 . . . . . . . . . . . bmse001226 1 49 . 1 0.9443 . . . . . . . . . . . bmse001226 1 50 . 1 0.9058 . . . . . . . . . . . bmse001226 1 51 . 1 0.8862 . . . . . . . . . . . bmse001226 1 52 . 1 0.8591 . . . . . . . . . . . bmse001226 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 bmse001226 _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 . . . . . . bmse001226 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 . . bmse001226 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 . . . bmse001226 2 2 . . . bmse001226 2 3 . . . bmse001226 2 4 . . . bmse001226 2 5 . . . bmse001226 2 6 . . . bmse001226 2 7 . . . bmse001226 2 8 . . . bmse001226 2 9 . . . bmse001226 2 10 . . . bmse001226 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 . 7.05 . 'relative height' bmse001226 2 2 . 1.58 . 'relative height' bmse001226 2 3 . 2.82 . 'relative height' bmse001226 2 4 . 5.26 . 'relative height' bmse001226 2 5 . 8.44 . 'relative height' bmse001226 2 6 . 4.64 . 'relative height' bmse001226 2 7 . 10.44 . 'relative height' bmse001226 2 8 . 3.69 . 'relative height' bmse001226 2 9 . 10.62 . 'relative height' bmse001226 2 10 . 6.80 . 'relative height' bmse001226 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 79.8921 . . . . . . . . . . . bmse001226 2 2 . 1 48.9336 . . . . . . . . . . . bmse001226 2 3 . 1 46.3239 . . . . . . . . . . . bmse001226 2 4 . 1 44.9726 . . . . . . . . . . . bmse001226 2 5 . 1 40.3290 . . . . . . . . . . . bmse001226 2 6 . 1 33.8645 . . . . . . . . . . . bmse001226 2 7 . 1 27.2098 . . . . . . . . . . . bmse001226 2 8 . 1 20.4578 . . . . . . . . . . . bmse001226 2 9 . 1 20.0851 . . . . . . . . . . . bmse001226 2 10 . 1 11.3137 . . . . . . . . . . . bmse001226 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 79.8921 1 . 1 1 1 BMET001226 C8 . . . bmse001226 2 2 1 . . . . 10 48.9336 1 . 1 1 1 BMET001226 C10 . . . bmse001226 2 3 1 . . . . 9 46.3239 1 . 1 1 1 BMET001226 C9 . . . bmse001226 2 4 1 . . . . 7 44.9726 1 . 1 1 1 BMET001226 C7 . . . bmse001226 2 5 1 . . . . 6 40.3290 1 . 1 1 1 BMET001226 C6 . . . bmse001226 2 6 1 . . . . 4 33.8645 1 . 1 1 1 BMET001226 C4 . . . bmse001226 2 7 1 . . . . 5 27.2098 1 . 1 1 1 BMET001226 C5 . . . bmse001226 2 8 1 . . . . 1 20.4578 1 . 1 1 1 BMET001226 C1 . . . bmse001226 2 9 1 . . . . 2 20.0851 1 . 1 1 1 BMET001226 C2 . . . bmse001226 2 10 1 . . . . 3 11.3137 1 . 1 1 1 BMET001226 C3 . . . bmse001226 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 bmse001226 _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 . . . . . . bmse001226 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 . . bmse001226 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 . . . bmse001226 3 2 . . . bmse001226 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 . 12.91 . 'relative height' bmse001226 3 2 . 15.00 . 'relative height' bmse001226 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 79.8814 . . . . . . . . . . . bmse001226 3 2 . 1 44.9689 . . . . . . . . . . . bmse001226 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 bmse001226 _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 . . . . . . bmse001226 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 . . bmse001226 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 . . . bmse001226 4 2 . . . bmse001226 4 3 . . . bmse001226 4 4 . . . bmse001226 4 5 . . . bmse001226 4 6 . . . bmse001226 4 7 . . . bmse001226 4 8 . . . bmse001226 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 . 11.41 . 'relative height' bmse001226 4 2 . 10.21 . 'relative height' bmse001226 4 3 . -15.00 . 'relative height' bmse001226 4 4 . -3.81 . 'relative height' bmse001226 4 5 . -10.10 . 'relative height' bmse001226 4 6 . 9.44 . 'relative height' bmse001226 4 7 . 8.25 . 'relative height' bmse001226 4 8 . 10.52 . 'relative height' bmse001226 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 79.8541 . . . . . . . . . . . bmse001226 4 2 . 1 44.9435 . . . . . . . . . . . bmse001226 4 3 . 1 40.2964 . . . . . . . . . . . bmse001226 4 4 . 1 33.8309 . . . . . . . . . . . bmse001226 4 5 . 1 27.1727 . . . . . . . . . . . bmse001226 4 6 . 1 20.4232 . . . . . . . . . . . bmse001226 4 7 . 1 20.0474 . . . . . . . . . . . bmse001226 4 8 . 1 11.2745 . . . . . . . . . . . bmse001226 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 bmse001226 _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 . . . . . . bmse001226 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001226 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 . . bmse001226 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 . . . bmse001226 5 2 . . . bmse001226 5 3 . . . bmse001226 5 4 . . . bmse001226 5 5 . . . bmse001226 5 6 . . . bmse001226 5 7 . . . bmse001226 5 8 . . . bmse001226 5 9 . . . bmse001226 5 10 . . . bmse001226 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 . 102753.78 . 'relative height' bmse001226 5 2 . 142054.31 . 'relative height' bmse001226 5 3 . 217435.17 . 'relative height' bmse001226 5 4 . 87209.86 . 'relative height' bmse001226 5 5 . 58620.35 . 'relative height' bmse001226 5 6 . 55612.27 . 'relative height' bmse001226 5 7 . 51414.91 . 'relative height' bmse001226 5 8 . 222836.12 . 'relative height' bmse001226 5 9 . 407705.11 . 'relative height' bmse001226 5 10 . 336533.76 . 'relative height' bmse001226 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 79.7981 . . . . . . . . . . . bmse001226 5 1 . 2 3.6156 . . . . . . . . . . . bmse001226 5 2 . 1 44.9277 . . . . . . . . . . . bmse001226 5 2 . 2 1.7005 . . . . . . . . . . . bmse001226 5 3 . 1 40.3053 . . . . . . . . . . . bmse001226 5 3 . 2 1.7229 . . . . . . . . . . . bmse001226 5 4 . 1 33.7187 . . . . . . . . . . . bmse001226 5 4 . 2 0.9494 . . . . . . . . . . . bmse001226 5 5 . 1 33.7468 . . . . . . . . . . . bmse001226 5 5 . 2 1.4945 . . . . . . . . . . . bmse001226 5 6 . 1 27.2894 . . . . . . . . . . . bmse001226 5 6 . 2 0.9785 . . . . . . . . . . . bmse001226 5 7 . 1 27.3175 . . . . . . . . . . . bmse001226 5 7 . 2 1.6554 . . . . . . . . . . . bmse001226 5 8 . 1 20.2670 . . . . . . . . . . . bmse001226 5 8 . 2 0.8220 . . . . . . . . . . . bmse001226 5 9 . 1 19.8910 . . . . . . . . . . . bmse001226 5 9 . 2 1.0181 . . . . . . . . . . . bmse001226 5 10 . 1 11.1675 . . . . . . . . . . . bmse001226 5 10 . 2 0.9057 . . . . . . . . . . . bmse001226 5 stop_ save_