######################### # 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 bmse001260 _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 . . . . . . bmse001260 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 . . bmse001260 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 . . . bmse001260 1 2 . . . bmse001260 1 3 . . . bmse001260 1 4 . . . bmse001260 1 5 . . . bmse001260 1 6 . . . bmse001260 1 7 . . . bmse001260 1 8 . . . bmse001260 1 9 . . . bmse001260 1 10 . . . bmse001260 1 11 . . . bmse001260 1 12 . . . bmse001260 1 13 . . . bmse001260 1 14 . . . bmse001260 1 15 . . . bmse001260 1 16 . . . bmse001260 1 17 . . . bmse001260 1 18 . . . bmse001260 1 19 . . . bmse001260 1 20 . . . bmse001260 1 21 . . . bmse001260 1 22 . . . bmse001260 1 23 . . . bmse001260 1 24 . . . bmse001260 1 25 . . . bmse001260 1 26 . . . bmse001260 1 27 . . . bmse001260 1 28 . . . bmse001260 1 29 . . . bmse001260 1 30 . . . bmse001260 1 31 . . . bmse001260 1 32 . . . bmse001260 1 33 . . . bmse001260 1 34 . . . bmse001260 1 35 . . . bmse001260 1 36 . . . bmse001260 1 37 . . . bmse001260 1 38 . . . bmse001260 1 39 . . . bmse001260 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 . 0.65 . 'relative height' bmse001260 1 2 . 5.64 . 'relative height' bmse001260 1 3 . 6.70 . 'relative height' bmse001260 1 4 . 6.15 . 'relative height' bmse001260 1 5 . 5.45 . 'relative height' bmse001260 1 6 . 7.63 . 'relative height' bmse001260 1 7 . 6.26 . 'relative height' bmse001260 1 8 . 0.86 . 'relative height' bmse001260 1 9 . 0.80 . 'relative height' bmse001260 1 10 . 10.37 . 'relative height' bmse001260 1 11 . 9.22 . 'relative height' bmse001260 1 12 . 12.09 . 'relative height' bmse001260 1 13 . 1.80 . 'relative height' bmse001260 1 14 . 1.21 . 'relative height' bmse001260 1 15 . 15.00 . 'relative height' bmse001260 1 16 . 8.25 . 'relative height' bmse001260 1 17 . 8.99 . 'relative height' bmse001260 1 18 . 8.59 . 'relative height' bmse001260 1 19 . 7.80 . 'relative height' bmse001260 1 20 . 14.57 . 'relative height' bmse001260 1 21 . 0.95 . 'relative height' bmse001260 1 22 . 1.40 . 'relative height' bmse001260 1 23 . 6.07 . 'relative height' bmse001260 1 24 . 5.86 . 'relative height' bmse001260 1 25 . 5.91 . 'relative height' bmse001260 1 26 . 5.46 . 'relative height' bmse001260 1 27 . 5.26 . 'relative height' bmse001260 1 28 . 5.59 . 'relative height' bmse001260 1 29 . 1.93 . 'relative height' bmse001260 1 30 . 3.96 . 'relative height' bmse001260 1 31 . 2.04 . 'relative height' bmse001260 1 32 . 1.62 . 'relative height' bmse001260 1 33 . 1.98 . 'relative height' bmse001260 1 34 . 4.69 . 'relative height' bmse001260 1 35 . 0.88 . 'relative height' bmse001260 1 36 . 1.83 . 'relative height' bmse001260 1 37 . 2.45 . 'relative height' bmse001260 1 38 . 1.71 . 'relative height' bmse001260 1 39 . 0.77 . 'relative height' bmse001260 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 8.2012 . . . . . . . . . . . bmse001260 1 2 . 1 8.1942 . . . . . . . . . . . bmse001260 1 3 . 1 8.1881 . . . . . . . . . . . bmse001260 1 4 . 1 8.1826 . . . . . . . . . . . bmse001260 1 5 . 1 8.1805 . . . . . . . . . . . bmse001260 1 6 . 1 8.1760 . . . . . . . . . . . bmse001260 1 7 . 1 8.1698 . . . . . . . . . . . bmse001260 1 8 . 1 8.1628 . . . . . . . . . . . bmse001260 1 9 . 1 8.1593 . . . . . . . . . . . bmse001260 1 10 . 1 8.1542 . . . . . . . . . . . bmse001260 1 11 . 1 8.1439 . . . . . . . . . . . bmse001260 1 12 . 1 8.1386 . . . . . . . . . . . bmse001260 1 13 . 1 7.9347 . . . . . . . . . . . bmse001260 1 14 . 1 7.9325 . . . . . . . . . . . bmse001260 1 15 . 1 7.9253 . . . . . . . . . . . bmse001260 1 16 . 1 7.9200 . . . . . . . . . . . bmse001260 1 17 . 1 7.9177 . . . . . . . . . . . bmse001260 1 18 . 1 7.9149 . . . . . . . . . . . bmse001260 1 19 . 1 7.9126 . . . . . . . . . . . bmse001260 1 20 . 1 7.9072 . . . . . . . . . . . bmse001260 1 21 . 1 7.9001 . . . . . . . . . . . bmse001260 1 22 . 1 7.8979 . . . . . . . . . . . bmse001260 1 23 . 1 7.8390 . . . . . . . . . . . bmse001260 1 24 . 1 7.8374 . . . . . . . . . . . bmse001260 1 25 . 1 7.8359 . . . . . . . . . . . bmse001260 1 26 . 1 7.8230 . . . . . . . . . . . bmse001260 1 27 . 1 7.8213 . . . . . . . . . . . bmse001260 1 28 . 1 7.8198 . . . . . . . . . . . bmse001260 1 29 . 1 5.6349 . . . . . . . . . . . bmse001260 1 30 . 1 5.6236 . . . . . . . . . . . bmse001260 1 31 . 1 5.6123 . . . . . . . . . . . bmse001260 1 32 . 1 4.7136 . . . . . . . . . . . bmse001260 1 33 . 1 4.7030 . . . . . . . . . . . bmse001260 1 34 . 1 3.3807 . . . . . . . . . . . bmse001260 1 35 . 1 2.5261 . . . . . . . . . . . bmse001260 1 36 . 1 2.5228 . . . . . . . . . . . bmse001260 1 37 . 1 2.5193 . . . . . . . . . . . bmse001260 1 38 . 1 2.5158 . . . . . . . . . . . bmse001260 1 39 . 1 2.5124 . . . . . . . . . . . bmse001260 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 bmse001260 _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 . . . . . . bmse001260 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 . . bmse001260 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 . . . bmse001260 2 2 . . . bmse001260 2 3 . . . bmse001260 2 4 . . . bmse001260 2 5 . . . bmse001260 2 6 . . . bmse001260 2 7 . . . bmse001260 2 8 . . . bmse001260 2 9 . . . bmse001260 2 10 . . . bmse001260 2 11 . . . bmse001260 2 12 . . . bmse001260 2 13 . . . bmse001260 2 14 . . . bmse001260 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 . 1.00 . 'relative height' bmse001260 2 2 . 1.09 . 'relative height' bmse001260 2 3 . 1.15 . 'relative height' bmse001260 2 4 . 1.94 . 'relative height' bmse001260 2 5 . 1.91 . 'relative height' bmse001260 2 6 . 1.97 . 'relative height' bmse001260 2 7 . 1.30 . 'relative height' bmse001260 2 8 . 2.16 . 'relative height' bmse001260 2 9 . 1.23 . 'relative height' bmse001260 2 10 . 2.01 . 'relative height' bmse001260 2 11 . 2.35 . 'relative height' bmse001260 2 12 . 2.33 . 'relative height' bmse001260 2 13 . 2.30 . 'relative height' bmse001260 2 14 . 1.93 . 'relative height' bmse001260 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 . 1 182.5865 . . . . . . . . . . . bmse001260 2 2 . 1 182.2520 . . . . . . . . . . . bmse001260 2 3 . 1 149.9113 . . . . . . . . . . . bmse001260 2 4 . 1 134.5165 . . . . . . . . . . . bmse001260 2 5 . 1 134.4356 . . . . . . . . . . . bmse001260 2 6 . 1 133.0187 . . . . . . . . . . . bmse001260 2 7 . 1 132.8846 . . . . . . . . . . . bmse001260 2 8 . 1 131.8831 . . . . . . . . . . . bmse001260 2 9 . 1 131.6182 . . . . . . . . . . . bmse001260 2 10 . 1 126.8493 . . . . . . . . . . . bmse001260 2 11 . 1 126.7386 . . . . . . . . . . . bmse001260 2 12 . 1 126.6853 . . . . . . . . . . . bmse001260 2 13 . 1 123.9394 . . . . . . . . . . . bmse001260 2 14 . 1 62.2250 . . . . . . . . . . . bmse001260 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 . . . . 15 182.5865 1 . 1 1 1 BMET001260 C15 . . . bmse001260 2 2 1 . . . . 14 182.2520 1 . 1 1 1 BMET001260 C14 . . . bmse001260 2 3 1 . . . . 9 149.9113 1 . 1 1 1 BMET001260 C9 . . . bmse001260 2 4 1 . . . . 1 134.5165 1 . 1 1 1 BMET001260 C1 . . . bmse001260 2 5 1 . . . . 2 134.4356 1 . 1 1 1 BMET001260 C2 . . . bmse001260 2 6 1 . . . . 10 133.0187 1 . 1 1 1 BMET001260 C10 . . . bmse001260 2 7 1 . . . . 12 132.8846 1 . 1 1 1 BMET001260 C12 . . . bmse001260 2 8 1 . . . . 5 131.8831 1 . 1 1 1 BMET001260 C5 . . . bmse001260 2 9 1 . . . . 13 131.6182 1 . 1 1 1 BMET001260 C13 . . . bmse001260 2 10 1 . . . . 6 126.8493 1 . 1 1 1 BMET001260 C6 . . . bmse001260 2 11 1 . . . . 4 126.7386 1 . 1 1 1 BMET001260 C4 . . . bmse001260 2 12 1 . . . . 3 126.6853 1 . 1 1 1 BMET001260 C3 . . . bmse001260 2 13 1 . . . . 7 123.9394 1 . 1 1 1 BMET001260 C7 . . . bmse001260 2 14 1 . . . . 8 62.2250 1 . 1 1 1 BMET001260 C8 . . . bmse001260 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 bmse001260 _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 . . . . . . bmse001260 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 . . bmse001260 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 . . . bmse001260 3 2 . . . bmse001260 3 3 . . . bmse001260 3 4 . . . bmse001260 3 5 . . . bmse001260 3 6 . . . bmse001260 3 7 . . . bmse001260 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 . 11.36 . 'relative height' bmse001260 3 2 . 13.03 . 'relative height' bmse001260 3 3 . 9.72 . 'relative height' bmse001260 3 4 . 15.00 . 'relative height' bmse001260 3 5 . 12.38 . 'relative height' bmse001260 3 6 . 10.78 . 'relative height' bmse001260 3 7 . 8.51 . 'relative height' bmse001260 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 . 1 134.5079 . . . . . . . . . . . bmse001260 3 2 . 1 134.4282 . . . . . . . . . . . bmse001260 3 3 . 1 131.8762 . . . . . . . . . . . bmse001260 3 4 . 1 126.8404 . . . . . . . . . . . bmse001260 3 5 . 1 126.7317 . . . . . . . . . . . bmse001260 3 6 . 1 126.6747 . . . . . . . . . . . bmse001260 3 7 . 1 123.9298 . . . . . . . . . . . bmse001260 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 bmse001260 _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 . . . . . . bmse001260 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 . . bmse001260 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 . . . bmse001260 4 2 . . . bmse001260 4 3 . . . bmse001260 4 4 . . . bmse001260 4 5 . . . bmse001260 4 6 . . . bmse001260 4 7 . . . bmse001260 4 8 . . . bmse001260 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 10.63 . 'relative height' bmse001260 4 2 . 11.99 . 'relative height' bmse001260 4 3 . 8.84 . 'relative height' bmse001260 4 4 . 14.01 . 'relative height' bmse001260 4 5 . 11.20 . 'relative height' bmse001260 4 6 . 9.91 . 'relative height' bmse001260 4 7 . 7.80 . 'relative height' bmse001260 4 8 . -15.00 . 'relative height' bmse001260 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 . 1 134.5121 . . . . . . . . . . . bmse001260 4 2 . 1 134.4323 . . . . . . . . . . . bmse001260 4 3 . 1 131.8803 . . . . . . . . . . . bmse001260 4 4 . 1 126.8445 . . . . . . . . . . . bmse001260 4 5 . 1 126.7358 . . . . . . . . . . . bmse001260 4 6 . 1 126.6788 . . . . . . . . . . . bmse001260 4 7 . 1 123.9339 . . . . . . . . . . . bmse001260 4 8 . 1 62.2180 . . . . . . . . . . . bmse001260 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 bmse001260 _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 . . . . . . bmse001260 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001260 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 . . bmse001260 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 . . . bmse001260 5 2 . . . bmse001260 5 3 . . . bmse001260 5 4 . . . bmse001260 5 5 . . . bmse001260 5 6 . . . bmse001260 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 . 428868.66 . 'relative height' bmse001260 5 2 . 216704.77 . 'relative height' bmse001260 5 3 . 454061.60 . 'relative height' bmse001260 5 4 . 247199.84 . 'relative height' bmse001260 5 5 . 240831.70 . 'relative height' bmse001260 5 6 . 545656.08 . 'relative height' bmse001260 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 . 1 134.1507 . . . . . . . . . . . bmse001260 5 1 . 2 7.9088 . . . . . . . . . . . bmse001260 5 2 . 1 131.6225 . . . . . . . . . . . bmse001260 5 2 . 2 7.8233 . . . . . . . . . . . bmse001260 5 3 . 1 126.3327 . . . . . . . . . . . bmse001260 5 3 . 2 8.1732 . . . . . . . . . . . bmse001260 5 4 . 1 126.4882 . . . . . . . . . . . bmse001260 5 4 . 2 8.1346 . . . . . . . . . . . bmse001260 5 5 . 1 123.8822 . . . . . . . . . . . bmse001260 5 5 . 2 8.1366 . . . . . . . . . . . bmse001260 5 6 . 1 61.9561 . . . . . . . . . . . bmse001260 5 6 . 2 4.6987 . . . . . . . . . . . bmse001260 5 stop_ save_