######################### # 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 bmse001283 _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 . . . . . . bmse001283 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 . . bmse001283 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 . . . bmse001283 1 2 . . . bmse001283 1 3 . . . bmse001283 1 4 . . . bmse001283 1 5 . . . bmse001283 1 6 . . . bmse001283 1 7 . . . bmse001283 1 8 . . . bmse001283 1 9 . . . bmse001283 1 10 . . . bmse001283 1 11 . . . bmse001283 1 12 . . . bmse001283 1 13 . . . bmse001283 1 14 . . . bmse001283 1 15 . . . bmse001283 1 16 . . . bmse001283 1 17 . . . bmse001283 1 18 . . . bmse001283 1 19 . . . bmse001283 1 20 . . . bmse001283 1 21 . . . bmse001283 1 22 . . . bmse001283 1 23 . . . bmse001283 1 24 . . . bmse001283 1 25 . . . bmse001283 1 26 . . . bmse001283 1 27 . . . bmse001283 1 28 . . . bmse001283 1 29 . . . bmse001283 1 30 . . . bmse001283 1 31 . . . bmse001283 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 . 1.59 . 'relative height' bmse001283 1 2 . 1.55 . 'relative height' bmse001283 1 3 . 1.13 . 'relative height' bmse001283 1 4 . 1.31 . 'relative height' bmse001283 1 5 . 1.28 . 'relative height' bmse001283 1 6 . 1.18 . 'relative height' bmse001283 1 7 . 1.78 . 'relative height' bmse001283 1 8 . 1.62 . 'relative height' bmse001283 1 9 . 1.98 . 'relative height' bmse001283 1 10 . 1.99 . 'relative height' bmse001283 1 11 . 15.00 . 'relative height' bmse001283 1 12 . 1.08 . 'relative height' bmse001283 1 13 . 1.64 . 'relative height' bmse001283 1 14 . 1.21 . 'relative height' bmse001283 1 15 . 2.44 . 'relative height' bmse001283 1 16 . 2.11 . 'relative height' bmse001283 1 17 . 1.31 . 'relative height' bmse001283 1 18 . 1.37 . 'relative height' bmse001283 1 19 . 1.50 . 'relative height' bmse001283 1 20 . 1.34 . 'relative height' bmse001283 1 21 . 0.76 . 'relative height' bmse001283 1 22 . 1.53 . 'relative height' bmse001283 1 23 . 2.00 . 'relative height' bmse001283 1 24 . 1.37 . 'relative height' bmse001283 1 25 . 0.59 . 'relative height' bmse001283 1 26 . 2.05 . 'relative height' bmse001283 1 27 . 1.93 . 'relative height' bmse001283 1 28 . 11.08 . 'relative height' bmse001283 1 29 . 11.48 . 'relative height' bmse001283 1 30 . 0.21 . 'relative height' bmse001283 1 31 . 12.71 . 'relative height' bmse001283 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 6.3834 . . . . . . . . . . . bmse001283 1 2 . 1 6.0890 . . . . . . . . . . . bmse001283 1 3 . 1 5.0827 . . . . . . . . . . . bmse001283 1 4 . 1 5.0759 . . . . . . . . . . . bmse001283 1 5 . 1 5.0728 . . . . . . . . . . . bmse001283 1 6 . 1 5.0659 . . . . . . . . . . . bmse001283 1 7 . 1 4.8375 . . . . . . . . . . . bmse001283 1 8 . 1 4.8308 . . . . . . . . . . . bmse001283 1 9 . 1 3.6896 . . . . . . . . . . . bmse001283 1 10 . 1 3.6833 . . . . . . . . . . . bmse001283 1 11 . 1 3.3475 . . . . . . . . . . . bmse001283 1 12 . 1 2.9104 . . . . . . . . . . . bmse001283 1 13 . 1 2.9018 . . . . . . . . . . . bmse001283 1 14 . 1 2.8922 . . . . . . . . . . . bmse001283 1 15 . 1 2.8024 . . . . . . . . . . . bmse001283 1 16 . 1 2.7945 . . . . . . . . . . . bmse001283 1 17 . 1 2.7071 . . . . . . . . . . . bmse001283 1 18 . 1 2.7002 . . . . . . . . . . . bmse001283 1 19 . 1 2.6772 . . . . . . . . . . . bmse001283 1 20 . 1 2.6703 . . . . . . . . . . . bmse001283 1 21 . 1 2.5100 . . . . . . . . . . . bmse001283 1 22 . 1 2.5064 . . . . . . . . . . . bmse001283 1 23 . 1 2.5028 . . . . . . . . . . . bmse001283 1 24 . 1 2.4992 . . . . . . . . . . . bmse001283 1 25 . 1 2.4957 . . . . . . . . . . . bmse001283 1 26 . 1 1.9644 . . . . . . . . . . . bmse001283 1 27 . 1 1.9346 . . . . . . . . . . . bmse001283 1 28 . 1 1.3127 . . . . . . . . . . . bmse001283 1 29 . 1 1.2831 . . . . . . . . . . . bmse001283 1 30 . 1 1.1665 . . . . . . . . . . . bmse001283 1 31 . 1 1.1198 . . . . . . . . . . . bmse001283 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 bmse001283 _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 . . . . . . bmse001283 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 . . bmse001283 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 . . . bmse001283 2 2 . . . bmse001283 2 3 . . . bmse001283 2 4 . . . bmse001283 2 5 . . . bmse001283 2 6 . . . bmse001283 2 7 . . . bmse001283 2 8 . . . bmse001283 2 9 . . . bmse001283 2 10 . . . bmse001283 2 11 . . . bmse001283 2 12 . . . bmse001283 2 13 . . . bmse001283 2 14 . . . bmse001283 2 15 . . . bmse001283 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 . 0.36 . 'relative height' bmse001283 2 2 . 0.24 . 'relative height' bmse001283 2 3 . 0.64 . 'relative height' bmse001283 2 4 . 0.52 . 'relative height' bmse001283 2 5 . 0.56 . 'relative height' bmse001283 2 6 . 0.43 . 'relative height' bmse001283 2 7 . 0.74 . 'relative height' bmse001283 2 8 . 0.50 . 'relative height' bmse001283 2 9 . 0.62 . 'relative height' bmse001283 2 10 . 0.61 . 'relative height' bmse001283 2 11 . 0.59 . 'relative height' bmse001283 2 12 . 0.48 . 'relative height' bmse001283 2 13 . 0.58 . 'relative height' bmse001283 2 14 . 0.56 . 'relative height' bmse001283 2 15 . 0.58 . 'relative height' bmse001283 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 . 1 174.5246 . . . . . . . . . . . bmse001283 2 2 . 1 169.6348 . . . . . . . . . . . bmse001283 2 3 . 1 84.3725 . . . . . . . . . . . bmse001283 2 4 . 1 80.2041 . . . . . . . . . . . bmse001283 2 5 . 1 77.1886 . . . . . . . . . . . bmse001283 2 6 . 1 72.8920 . . . . . . . . . . . bmse001283 2 7 . 1 67.7703 . . . . . . . . . . . bmse001283 2 8 . 1 61.3380 . . . . . . . . . . . bmse001283 2 9 . 1 51.4181 . . . . . . . . . . . bmse001283 2 10 . 1 49.6498 . . . . . . . . . . . bmse001283 2 11 . 1 47.2388 . . . . . . . . . . . bmse001283 2 12 . 1 42.7136 . . . . . . . . . . . bmse001283 2 13 . 1 29.2400 . . . . . . . . . . . bmse001283 2 14 . 1 27.8961 . . . . . . . . . . . bmse001283 2 15 . 1 15.7490 . . . . . . . . . . . bmse001283 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 . . . . 10 174.5246 1 . 1 1 1 BMET001283 C10 . . . bmse001283 2 2 1 . . . . 11 169.6348 1 . 1 1 1 BMET001283 C11 . . . bmse001283 2 3 1 . . . . 14 84.3725 1 . 1 1 1 BMET001283 C14 . . . bmse001283 2 4 1 . . . . 9 80.2041 1 . 1 1 1 BMET001283 C9 . . . bmse001283 2 5 1 . . . . 8 77.1886 1 . 1 1 1 BMET001283 C8 . . . bmse001283 2 6 1 . . . . 15 72.8920 1 . 1 1 1 BMET001283 C15 . . . bmse001283 2 7 1 . . . . 12 67.7703 1 . 1 1 1 BMET001283 C12 . . . bmse001283 2 8 1 . . . . 5 61.3380 1 . 1 1 1 BMET001283 C5 . . . bmse001283 2 9 1 . . . . 6 51.4181 1 . 1 1 1 BMET001283 C6 . . . bmse001283 2 10 1 . . . . 7 49.6498 1 . 1 1 1 BMET001283 C7 . . . bmse001283 2 11 1 . . . . 13 47.2388 1 . 1 1 1 BMET001283 C13 . . . bmse001283 2 12 1 . . . . 4 42.7136 1 . 1 1 1 BMET001283 C4 . . . bmse001283 2 13 1 . . . . 1 29.2400 1 . 1 1 1 BMET001283 C1 . . . bmse001283 2 14 1 . . . . 2 27.8961 1 . 1 1 1 BMET001283 C2 . . . bmse001283 2 15 1 . . . . 3 15.7490 1 . 1 1 1 BMET001283 C3 . . . bmse001283 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 bmse001283 _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 . . . . . . bmse001283 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 . . bmse001283 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 . . . bmse001283 3 2 . . . bmse001283 3 3 . . . bmse001283 3 4 . . . bmse001283 3 5 . . . bmse001283 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 . 13.00 . 'relative height' bmse001283 3 2 . 12.63 . 'relative height' bmse001283 3 3 . 9.96 . 'relative height' bmse001283 3 4 . 15.00 . 'relative height' bmse001283 3 5 . 13.73 . 'relative height' bmse001283 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 80.0991 . . . . . . . . . . . bmse001283 3 2 . 1 77.0845 . . . . . . . . . . . bmse001283 3 3 . 1 61.2331 . . . . . . . . . . . bmse001283 3 4 . 1 51.3111 . . . . . . . . . . . bmse001283 3 5 . 1 49.5426 . . . . . . . . . . . bmse001283 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 bmse001283 _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 . . . . . . bmse001283 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 . . bmse001283 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 . . . bmse001283 4 2 . . . bmse001283 4 3 . . . bmse001283 4 4 . . . bmse001283 4 5 . . . bmse001283 4 6 . . . bmse001283 4 7 . . . bmse001283 4 8 . . . bmse001283 4 9 . . . bmse001283 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 . 8.63 . 'relative height' bmse001283 4 2 . 8.04 . 'relative height' bmse001283 4 3 . 8.73 . 'relative height' bmse001283 4 4 . 14.33 . 'relative height' bmse001283 4 5 . 9.42 . 'relative height' bmse001283 4 6 . -11.19 . 'relative height' bmse001283 4 7 . 14.81 . 'relative height' bmse001283 4 8 . 15.00 . 'relative height' bmse001283 4 9 . 13.77 . 'relative height' bmse001283 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 80.0946 . . . . . . . . . . . bmse001283 4 2 . 1 77.0787 . . . . . . . . . . . bmse001283 4 3 . 1 61.2280 . . . . . . . . . . . bmse001283 4 4 . 1 51.3060 . . . . . . . . . . . bmse001283 4 5 . 1 49.5368 . . . . . . . . . . . bmse001283 4 6 . 1 42.6031 . . . . . . . . . . . bmse001283 4 7 . 1 29.1283 . . . . . . . . . . . bmse001283 4 8 . 1 27.7840 . . . . . . . . . . . bmse001283 4 9 . 1 15.6373 . . . . . . . . . . . bmse001283 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 bmse001283 _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' . . 165.00 ppm . . . . . . bmse001283 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001283 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 . . bmse001283 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 . . . bmse001283 5 2 . . . bmse001283 5 3 . . . bmse001283 5 4 . . . bmse001283 5 5 . . . bmse001283 5 6 . . . bmse001283 5 7 . . . bmse001283 5 8 . . . bmse001283 5 9 . . . bmse001283 5 10 . . . bmse001283 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 . 150863.93 . 'relative height' bmse001283 5 2 . 246622.22 . 'relative height' bmse001283 5 3 . 154755.61 . 'relative height' bmse001283 5 4 . 214757.40 . 'relative height' bmse001283 5 5 . 204176.07 . 'relative height' bmse001283 5 6 . 97974.07 . 'relative height' bmse001283 5 7 . 95354.44 . 'relative height' bmse001283 5 8 . 635870.77 . 'relative height' bmse001283 5 9 . 449594.88 . 'relative height' bmse001283 5 10 . 502423.54 . 'relative height' bmse001283 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 80.2053 . . . . . . . . . . . bmse001283 5 1 . 2 4.8312 . . . . . . . . . . . bmse001283 5 2 . 1 77.2264 . . . . . . . . . . . bmse001283 5 2 . 2 5.0698 . . . . . . . . . . . bmse001283 5 3 . 1 61.3351 . . . . . . . . . . . bmse001283 5 3 . 2 3.6801 . . . . . . . . . . . bmse001283 5 4 . 1 51.4586 . . . . . . . . . . . bmse001283 5 4 . 2 2.8959 . . . . . . . . . . . bmse001283 5 5 . 1 49.6343 . . . . . . . . . . . bmse001283 5 5 . 2 2.7950 . . . . . . . . . . . bmse001283 5 6 . 1 42.7144 . . . . . . . . . . . bmse001283 5 6 . 2 1.9487 . . . . . . . . . . . bmse001283 5 7 . 1 42.7144 . . . . . . . . . . . bmse001283 5 7 . 2 2.6824 . . . . . . . . . . . bmse001283 5 8 . 1 29.1982 . . . . . . . . . . . bmse001283 5 8 . 2 1.2749 . . . . . . . . . . . bmse001283 5 9 . 1 27.8637 . . . . . . . . . . . bmse001283 5 9 . 2 1.3042 . . . . . . . . . . . bmse001283 5 10 . 1 15.8528 . . . . . . . . . . . bmse001283 5 10 . 2 1.1114 . . . . . . . . . . . bmse001283 5 stop_ save_