######################### # 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 bmse001263 _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 . . . . . . bmse001263 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 . . bmse001263 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 . . . bmse001263 1 2 . . . bmse001263 1 3 . . . bmse001263 1 4 . . . bmse001263 1 5 . . . bmse001263 1 6 . . . bmse001263 1 7 . . . bmse001263 1 8 . . . bmse001263 1 9 . . . bmse001263 1 10 . . . bmse001263 1 11 . . . bmse001263 1 12 . . . bmse001263 1 13 . . . bmse001263 1 14 . . . bmse001263 1 15 . . . bmse001263 1 16 . . . bmse001263 1 17 . . . bmse001263 1 18 . . . bmse001263 1 19 . . . bmse001263 1 20 . . . bmse001263 1 21 . . . bmse001263 1 22 . . . bmse001263 1 23 . . . bmse001263 1 24 . . . bmse001263 1 25 . . . bmse001263 1 26 . . . bmse001263 1 27 . . . bmse001263 1 28 . . . bmse001263 1 29 . . . bmse001263 1 30 . . . bmse001263 1 31 . . . bmse001263 1 32 . . . bmse001263 1 33 . . . bmse001263 1 34 . . . bmse001263 1 35 . . . bmse001263 1 36 . . . bmse001263 1 37 . . . bmse001263 1 38 . . . bmse001263 1 39 . . . bmse001263 1 40 . . . bmse001263 1 41 . . . bmse001263 1 42 . . . bmse001263 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 . 1.49 . 'relative height' bmse001263 1 2 . 2.23 . 'relative height' bmse001263 1 3 . 1.18 . 'relative height' bmse001263 1 4 . 1.13 . 'relative height' bmse001263 1 5 . 1.31 . 'relative height' bmse001263 1 6 . 0.69 . 'relative height' bmse001263 1 7 . 1.29 . 'relative height' bmse001263 1 8 . 2.39 . 'relative height' bmse001263 1 9 . 0.21 . 'relative height' bmse001263 1 10 . 0.44 . 'relative height' bmse001263 1 11 . 0.24 . 'relative height' bmse001263 1 12 . 0.26 . 'relative height' bmse001263 1 13 . 0.26 . 'relative height' bmse001263 1 14 . 0.65 . 'relative height' bmse001263 1 15 . 0.18 . 'relative height' bmse001263 1 16 . 0.68 . 'relative height' bmse001263 1 17 . 0.27 . 'relative height' bmse001263 1 18 . 0.27 . 'relative height' bmse001263 1 19 . 0.24 . 'relative height' bmse001263 1 20 . 0.49 . 'relative height' bmse001263 1 21 . 0.24 . 'relative height' bmse001263 1 22 . 0.43 . 'relative height' bmse001263 1 23 . 0.86 . 'relative height' bmse001263 1 24 . 0.98 . 'relative height' bmse001263 1 25 . 0.50 . 'relative height' bmse001263 1 26 . 1.06 . 'relative height' bmse001263 1 27 . 1.19 . 'relative height' bmse001263 1 28 . 1.23 . 'relative height' bmse001263 1 29 . 1.24 . 'relative height' bmse001263 1 30 . 1.02 . 'relative height' bmse001263 1 31 . 0.63 . 'relative height' bmse001263 1 32 . 0.63 . 'relative height' bmse001263 1 33 . 0.96 . 'relative height' bmse001263 1 34 . 0.85 . 'relative height' bmse001263 1 35 . 0.83 . 'relative height' bmse001263 1 36 . 0.78 . 'relative height' bmse001263 1 37 . 3.61 . 'relative height' bmse001263 1 38 . 14.95 . 'relative height' bmse001263 1 39 . 4.38 . 'relative height' bmse001263 1 40 . 15.00 . 'relative height' bmse001263 1 41 . 2.50 . 'relative height' bmse001263 1 42 . 2.48 . 'relative height' bmse001263 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 6.8148 . . . . . . . . . . . bmse001263 1 2 . 1 6.7987 . . . . . . . . . . . bmse001263 1 3 . 1 6.7417 . . . . . . . . . . . bmse001263 1 4 . 1 6.7406 . . . . . . . . . . . bmse001263 1 5 . 1 6.7379 . . . . . . . . . . . bmse001263 1 6 . 1 6.7255 . . . . . . . . . . . bmse001263 1 7 . 1 6.7204 . . . . . . . . . . . bmse001263 1 8 . 1 6.7147 . . . . . . . . . . . bmse001263 1 9 . 1 6.0010 . . . . . . . . . . . bmse001263 1 10 . 1 5.9876 . . . . . . . . . . . bmse001263 1 11 . 1 5.9809 . . . . . . . . . . . bmse001263 1 12 . 1 5.9741 . . . . . . . . . . . bmse001263 1 13 . 1 5.9723 . . . . . . . . . . . bmse001263 1 14 . 1 5.9674 . . . . . . . . . . . bmse001263 1 15 . 1 5.9581 . . . . . . . . . . . bmse001263 1 16 . 1 5.9537 . . . . . . . . . . . bmse001263 1 17 . 1 5.9469 . . . . . . . . . . . bmse001263 1 18 . 1 5.9401 . . . . . . . . . . . bmse001263 1 19 . 1 5.9387 . . . . . . . . . . . bmse001263 1 20 . 1 5.9336 . . . . . . . . . . . bmse001263 1 21 . 1 5.9201 . . . . . . . . . . . bmse001263 1 22 . 1 5.1043 . . . . . . . . . . . bmse001263 1 23 . 1 5.1011 . . . . . . . . . . . bmse001263 1 24 . 1 5.0977 . . . . . . . . . . . bmse001263 1 25 . 1 5.0947 . . . . . . . . . . . bmse001263 1 26 . 1 5.0734 . . . . . . . . . . . bmse001263 1 27 . 1 5.0708 . . . . . . . . . . . bmse001263 1 28 . 1 5.0697 . . . . . . . . . . . bmse001263 1 29 . 1 5.0672 . . . . . . . . . . . bmse001263 1 30 . 1 5.0637 . . . . . . . . . . . bmse001263 1 31 . 1 5.0605 . . . . . . . . . . . bmse001263 1 32 . 1 5.0558 . . . . . . . . . . . bmse001263 1 33 . 1 5.0534 . . . . . . . . . . . bmse001263 1 34 . 1 5.0522 . . . . . . . . . . . bmse001263 1 35 . 1 5.0512 . . . . . . . . . . . bmse001263 1 36 . 1 5.0497 . . . . . . . . . . . bmse001263 1 37 . 1 3.8763 . . . . . . . . . . . bmse001263 1 38 . 1 3.8718 . . . . . . . . . . . bmse001263 1 39 . 1 3.8667 . . . . . . . . . . . bmse001263 1 40 . 1 3.8617 . . . . . . . . . . . bmse001263 1 41 . 1 3.3451 . . . . . . . . . . . bmse001263 1 42 . 1 3.3318 . . . . . . . . . . . bmse001263 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 bmse001263 _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 . . . . . . bmse001263 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 . . bmse001263 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 . . . bmse001263 2 2 . . . bmse001263 2 3 . . . bmse001263 2 4 . . . bmse001263 2 5 . . . bmse001263 2 6 . . . bmse001263 2 7 . . . bmse001263 2 8 . . . bmse001263 2 9 . . . bmse001263 2 10 . . . bmse001263 2 11 . . . bmse001263 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 . 1.46 . 'relative height' bmse001263 2 2 . 1.51 . 'relative height' bmse001263 2 3 . 2.45 . 'relative height' bmse001263 2 4 . 1.64 . 'relative height' bmse001263 2 5 . 3.28 . 'relative height' bmse001263 2 6 . 3.12 . 'relative height' bmse001263 2 7 . 3.63 . 'relative height' bmse001263 2 8 . 3.29 . 'relative height' bmse001263 2 9 . 3.77 . 'relative height' bmse001263 2 10 . 3.55 . 'relative height' bmse001263 2 11 . 3.61 . 'relative height' bmse001263 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 . 1 148.8000 . . . . . . . . . . . bmse001263 2 2 . 1 147.2895 . . . . . . . . . . . bmse001263 2 3 . 1 137.6779 . . . . . . . . . . . bmse001263 2 4 . 1 132.5773 . . . . . . . . . . . bmse001263 2 5 . 1 120.3388 . . . . . . . . . . . bmse001263 2 6 . 1 115.6035 . . . . . . . . . . . bmse001263 2 7 . 1 111.7325 . . . . . . . . . . . bmse001263 2 8 . 1 111.1120 . . . . . . . . . . . bmse001263 2 9 . 1 55.8938 . . . . . . . . . . . bmse001263 2 10 . 1 55.7559 . . . . . . . . . . . bmse001263 2 11 . 1 39.7920 . . . . . . . . . . . bmse001263 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 . . . . 11 148.8000 1 . 1 1 1 BMET001263 C11 . . . bmse001263 2 2 1 . . . . 10 147.2895 1 . 1 1 1 BMET001263 C10 . . . bmse001263 2 3 1 . . . . 4 137.6779 1 . 1 1 1 BMET001263 C4 . . . bmse001263 2 4 1 . . . . 9 132.5773 1 . 1 1 1 BMET001263 C9 . . . bmse001263 2 5 1 . . . . 6 120.3388 1 . 1 1 1 BMET001263 C6 . . . bmse001263 2 6 1 . . . . 1 115.6035 1 . 1 1 1 BMET001263 C1 . . . bmse001263 2 7 1 . . . . 7 111.7325 1 . 1 1 1 BMET001263 C7 . . . bmse001263 2 8 1 . . . . 8 111.1120 1 . 1 1 1 BMET001263 C8 . . . bmse001263 2 9 1 . . . . 2 55.8938 1 . 1 1 1 BMET001263 C2 . . . bmse001263 2 10 1 . . . . 3 55.7559 1 . 1 1 1 BMET001263 C3 . . . bmse001263 2 11 1 . . . . 5 39.7920 1 . 1 1 1 BMET001263 C5 . . . bmse001263 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 bmse001263 _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 . . . . . . bmse001263 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 . . bmse001263 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 . . . bmse001263 3 2 . . . bmse001263 3 3 . . . bmse001263 3 4 . . . bmse001263 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 . 6.81 . 'relative height' bmse001263 3 2 . 13.68 . 'relative height' bmse001263 3 3 . 15.00 . 'relative height' bmse001263 3 4 . 13.12 . 'relative height' bmse001263 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 . 1 137.6176 . . . . . . . . . . . bmse001263 3 2 . 1 120.2789 . . . . . . . . . . . bmse001263 3 3 . 1 111.6719 . . . . . . . . . . . bmse001263 3 4 . 1 111.0526 . . . . . . . . . . . bmse001263 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 bmse001263 _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 . . . . . . bmse001263 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 . . bmse001263 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 . . . bmse001263 4 2 . . . bmse001263 4 3 . . . bmse001263 4 4 . . . bmse001263 4 5 . . . bmse001263 4 6 . . . bmse001263 4 7 . . . bmse001263 4 8 . . . bmse001263 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 . 2.85 . 'relative height' bmse001263 4 2 . 6.80 . 'relative height' bmse001263 4 3 . -7.50 . 'relative height' bmse001263 4 4 . 8.52 . 'relative height' bmse001263 4 5 . 5.65 . 'relative height' bmse001263 4 6 . 8.23 . 'relative height' bmse001263 4 7 . 15.00 . 'relative height' bmse001263 4 8 . -9.32 . 'relative height' bmse001263 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 . 1 137.6791 . . . . . . . . . . . bmse001263 4 2 . 1 120.3380 . . . . . . . . . . . bmse001263 4 3 . 1 115.6043 . . . . . . . . . . . bmse001263 4 4 . 1 111.7314 . . . . . . . . . . . bmse001263 4 5 . 1 111.1122 . . . . . . . . . . . bmse001263 4 6 . 1 55.8931 . . . . . . . . . . . bmse001263 4 7 . 1 55.7546 . . . . . . . . . . . bmse001263 4 8 . 1 39.7914 . . . . . . . . . . . bmse001263 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 bmse001263 _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 . . . . . . bmse001263 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001263 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 . . bmse001263 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 . . . bmse001263 5 2 . . . bmse001263 5 3 . . . bmse001263 5 4 . . . bmse001263 5 5 . . . bmse001263 5 6 . . . bmse001263 5 7 . . . bmse001263 5 8 . . . bmse001263 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 . 25750.87 . 'relative height' bmse001263 5 2 . 102106.85 . 'relative height' bmse001263 5 3 . 199696.09 . 'relative height' bmse001263 5 4 . 122124.67 . 'relative height' bmse001263 5 5 . 116945.93 . 'relative height' bmse001263 5 6 . 56050.93 . 'relative height' bmse001263 5 7 . 894661.12 . 'relative height' bmse001263 5 8 . 284877.72 . 'relative height' bmse001263 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 . 1 137.5361 . . . . . . . . . . . bmse001263 5 1 . 2 5.9561 . . . . . . . . . . . bmse001263 5 2 . 1 120.4129 . . . . . . . . . . . bmse001263 5 2 . 2 6.7158 . . . . . . . . . . . bmse001263 5 3 . 1 111.8168 . . . . . . . . . . . bmse001263 5 3 . 2 6.7023 . . . . . . . . . . . bmse001263 5 4 . 1 111.1979 . . . . . . . . . . . bmse001263 5 4 . 2 6.7877 . . . . . . . . . . . bmse001263 5 5 . 1 115.5991 . . . . . . . . . . . bmse001263 5 5 . 2 5.0571 . . . . . . . . . . . bmse001263 5 6 . 1 115.6679 . . . . . . . . . . . bmse001263 5 6 . 2 5.0886 . . . . . . . . . . . bmse001263 5 7 . 1 55.8322 . . . . . . . . . . . bmse001263 5 7 . 2 3.8601 . . . . . . . . . . . bmse001263 5 8 . 1 39.7726 . . . . . . . . . . . bmse001263 5 8 . 2 3.3371 . . . . . . . . . . . bmse001263 5 stop_ save_