######################### # 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 bmse001307 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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 . . . . . . bmse001307 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 . . bmse001307 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 . . . bmse001307 1 2 . . . bmse001307 1 3 . . . bmse001307 1 4 . . . bmse001307 1 5 . . . bmse001307 1 6 . . . bmse001307 1 7 . . . bmse001307 1 8 . . . bmse001307 1 9 . . . bmse001307 1 10 . . . bmse001307 1 11 . . . bmse001307 1 12 . . . bmse001307 1 13 . . . bmse001307 1 14 . . . bmse001307 1 15 . . . bmse001307 1 16 . . . bmse001307 1 17 . . . bmse001307 1 18 . . . bmse001307 1 19 . . . bmse001307 1 20 . . . bmse001307 1 21 . . . bmse001307 1 22 . . . bmse001307 1 23 . . . bmse001307 1 24 . . . bmse001307 1 25 . . . bmse001307 1 26 . . . bmse001307 1 27 . . . bmse001307 1 28 . . . bmse001307 1 29 . . . bmse001307 1 30 . . . bmse001307 1 31 . . . bmse001307 1 32 . . . bmse001307 1 33 . . . bmse001307 1 34 . . . bmse001307 1 35 . . . bmse001307 1 36 . . . bmse001307 1 37 . . . bmse001307 1 38 . . . bmse001307 1 39 . . . bmse001307 1 40 . . . bmse001307 1 41 . . . bmse001307 1 42 . . . bmse001307 1 43 . . . bmse001307 1 44 . . . bmse001307 1 45 . . . bmse001307 1 46 . . . bmse001307 1 47 . . . bmse001307 1 48 . . . bmse001307 1 49 . . . bmse001307 1 50 . . . bmse001307 1 51 . . . bmse001307 1 52 . . . bmse001307 1 53 . . . bmse001307 1 54 . . . bmse001307 1 55 . . . bmse001307 1 56 . . . bmse001307 1 57 . . . bmse001307 1 58 . . . bmse001307 1 59 . . . bmse001307 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 . 2.59 . 'relative height' bmse001307 1 2 . 1.80 . 'relative height' bmse001307 1 3 . 0.92 . 'relative height' bmse001307 1 4 . 1.21 . 'relative height' bmse001307 1 5 . 1.20 . 'relative height' bmse001307 1 6 . 0.77 . 'relative height' bmse001307 1 7 . 0.76 . 'relative height' bmse001307 1 8 . 0.39 . 'relative height' bmse001307 1 9 . 0.70 . 'relative height' bmse001307 1 10 . 0.39 . 'relative height' bmse001307 1 11 . 0.20 . 'relative height' bmse001307 1 12 . 0.20 . 'relative height' bmse001307 1 13 . 0.10 . 'relative height' bmse001307 1 14 . 0.20 . 'relative height' bmse001307 1 15 . 0.21 . 'relative height' bmse001307 1 16 . 0.28 . 'relative height' bmse001307 1 17 . 0.28 . 'relative height' bmse001307 1 18 . 0.21 . 'relative height' bmse001307 1 19 . 0.20 . 'relative height' bmse001307 1 20 . 0.10 . 'relative height' bmse001307 1 21 . 0.20 . 'relative height' bmse001307 1 22 . 0.24 . 'relative height' bmse001307 1 23 . 0.25 . 'relative height' bmse001307 1 24 . 0.24 . 'relative height' bmse001307 1 25 . 0.29 . 'relative height' bmse001307 1 26 . 0.31 . 'relative height' bmse001307 1 27 . 0.32 . 'relative height' bmse001307 1 28 . 0.26 . 'relative height' bmse001307 1 29 . 0.26 . 'relative height' bmse001307 1 30 . 0.30 . 'relative height' bmse001307 1 31 . 0.31 . 'relative height' bmse001307 1 32 . 0.31 . 'relative height' bmse001307 1 33 . 0.27 . 'relative height' bmse001307 1 34 . 0.23 . 'relative height' bmse001307 1 35 . 0.24 . 'relative height' bmse001307 1 36 . 0.21 . 'relative height' bmse001307 1 37 . 0.05 . 'relative height' bmse001307 1 38 . 0.35 . 'relative height' bmse001307 1 39 . 0.19 . 'relative height' bmse001307 1 40 . 0.38 . 'relative height' bmse001307 1 41 . 0.50 . 'relative height' bmse001307 1 42 . 0.35 . 'relative height' bmse001307 1 43 . 0.16 . 'relative height' bmse001307 1 44 . 0.22 . 'relative height' bmse001307 1 45 . 0.25 . 'relative height' bmse001307 1 46 . 0.23 . 'relative height' bmse001307 1 47 . 0.34 . 'relative height' bmse001307 1 48 . 0.33 . 'relative height' bmse001307 1 49 . 0.26 . 'relative height' bmse001307 1 50 . 0.29 . 'relative height' bmse001307 1 51 . 0.24 . 'relative height' bmse001307 1 52 . 0.27 . 'relative height' bmse001307 1 53 . 0.28 . 'relative height' bmse001307 1 54 . 0.30 . 'relative height' bmse001307 1 55 . 0.30 . 'relative height' bmse001307 1 56 . 0.27 . 'relative height' bmse001307 1 57 . 0.26 . 'relative height' bmse001307 1 58 . 0.23 . 'relative height' bmse001307 1 59 . 0.23 . 'relative height' bmse001307 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 8.3678 . . . . . . . . . . . bmse001307 1 2 . 1 8.1479 . . . . . . . . . . . bmse001307 1 3 . 1 7.3127 . . . . . . . . . . . bmse001307 1 4 . 1 5.8748 . . . . . . . . . . . bmse001307 1 5 . 1 5.8700 . . . . . . . . . . . bmse001307 1 6 . 1 5.6914 . . . . . . . . . . . bmse001307 1 7 . 1 5.6833 . . . . . . . . . . . bmse001307 1 8 . 1 5.2055 . . . . . . . . . . . bmse001307 1 9 . 1 5.1941 . . . . . . . . . . . bmse001307 1 10 . 1 5.1831 . . . . . . . . . . . bmse001307 1 11 . 1 4.5807 . . . . . . . . . . . bmse001307 1 12 . 1 4.5746 . . . . . . . . . . . bmse001307 1 13 . 1 4.3790 . . . . . . . . . . . bmse001307 1 14 . 1 4.3718 . . . . . . . . . . . bmse001307 1 15 . 1 4.3654 . . . . . . . . . . . bmse001307 1 16 . 1 4.3595 . . . . . . . . . . . bmse001307 1 17 . 1 4.3547 . . . . . . . . . . . bmse001307 1 18 . 1 4.3487 . . . . . . . . . . . bmse001307 1 19 . 1 4.3422 . . . . . . . . . . . bmse001307 1 20 . 1 4.3351 . . . . . . . . . . . bmse001307 1 21 . 1 3.7200 . . . . . . . . . . . bmse001307 1 22 . 1 3.7133 . . . . . . . . . . . bmse001307 1 23 . 1 3.7099 . . . . . . . . . . . bmse001307 1 24 . 1 3.7032 . . . . . . . . . . . bmse001307 1 25 . 1 3.6959 . . . . . . . . . . . bmse001307 1 26 . 1 3.6892 . . . . . . . . . . . bmse001307 1 27 . 1 3.6859 . . . . . . . . . . . bmse001307 1 28 . 1 3.6792 . . . . . . . . . . . bmse001307 1 29 . 1 3.5418 . . . . . . . . . . . bmse001307 1 30 . 1 3.5339 . . . . . . . . . . . bmse001307 1 31 . 1 3.5298 . . . . . . . . . . . bmse001307 1 32 . 1 3.5217 . . . . . . . . . . . bmse001307 1 33 . 1 3.5180 . . . . . . . . . . . bmse001307 1 34 . 1 3.5099 . . . . . . . . . . . bmse001307 1 35 . 1 3.5058 . . . . . . . . . . . bmse001307 1 36 . 1 3.4978 . . . . . . . . . . . bmse001307 1 37 . 1 3.3623 . . . . . . . . . . . bmse001307 1 38 . 1 3.3531 . . . . . . . . . . . bmse001307 1 39 . 1 2.5154 . . . . . . . . . . . bmse001307 1 40 . 1 2.5120 . . . . . . . . . . . bmse001307 1 41 . 1 2.5084 . . . . . . . . . . . bmse001307 1 42 . 1 2.5049 . . . . . . . . . . . bmse001307 1 43 . 1 2.5014 . . . . . . . . . . . bmse001307 1 44 . 1 2.2842 . . . . . . . . . . . bmse001307 1 45 . 1 2.2725 . . . . . . . . . . . bmse001307 1 46 . 1 2.2669 . . . . . . . . . . . bmse001307 1 47 . 1 2.2576 . . . . . . . . . . . bmse001307 1 48 . 1 2.2558 . . . . . . . . . . . bmse001307 1 49 . 1 2.2464 . . . . . . . . . . . bmse001307 1 50 . 1 2.2408 . . . . . . . . . . . bmse001307 1 51 . 1 2.2292 . . . . . . . . . . . bmse001307 1 52 . 1 1.9462 . . . . . . . . . . . bmse001307 1 53 . 1 1.9396 . . . . . . . . . . . bmse001307 1 54 . 1 1.9334 . . . . . . . . . . . bmse001307 1 55 . 1 1.9269 . . . . . . . . . . . bmse001307 1 56 . 1 1.9200 . . . . . . . . . . . bmse001307 1 57 . 1 1.9136 . . . . . . . . . . . bmse001307 1 58 . 1 1.9073 . . . . . . . . . . . bmse001307 1 59 . 1 1.9009 . . . . . . . . . . . bmse001307 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 bmse001307 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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 . . . . . . bmse001307 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 . . bmse001307 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 . . . bmse001307 2 2 . . . bmse001307 2 3 . . . bmse001307 2 4 . . . bmse001307 2 5 . . . bmse001307 2 6 . . . bmse001307 2 7 . . . bmse001307 2 8 . . . bmse001307 2 9 . . . bmse001307 2 10 . . . bmse001307 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 . 0.62 . 'relative height' bmse001307 2 2 . 0.85 . 'relative height' bmse001307 2 3 . 0.52 . 'relative height' bmse001307 2 4 . 0.79 . 'relative height' bmse001307 2 5 . 0.52 . 'relative height' bmse001307 2 6 . 0.85 . 'relative height' bmse001307 2 7 . 0.83 . 'relative height' bmse001307 2 8 . 0.92 . 'relative height' bmse001307 2 9 . 0.78 . 'relative height' bmse001307 2 10 . 0.74 . 'relative height' bmse001307 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 . 1 156.0580 . . . . . . . . . . . bmse001307 2 2 . 1 152.4536 . . . . . . . . . . . bmse001307 2 3 . 1 148.8354 . . . . . . . . . . . bmse001307 2 4 . 1 139.0689 . . . . . . . . . . . bmse001307 2 5 . 1 119.0670 . . . . . . . . . . . bmse001307 2 6 . 1 90.7742 . . . . . . . . . . . bmse001307 2 7 . 1 80.7040 . . . . . . . . . . . bmse001307 2 8 . 1 74.6029 . . . . . . . . . . . bmse001307 2 9 . 1 62.5895 . . . . . . . . . . . bmse001307 2 10 . 1 34.0251 . . . . . . . . . . . bmse001307 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 . . . . 8 156.0580 1 . 1 1 1 BMET001307 C8 . . . bmse001307 2 2 1 . . . . 3 152.4536 1 . 1 1 1 BMET001307 C3 . . . bmse001307 2 3 1 . . . . 9 148.8354 1 . 1 1 1 BMET001307 C9 . . . bmse001307 2 4 1 . . . . 4 139.0689 1 . 1 1 1 BMET001307 C4 . . . bmse001307 2 5 1 . . . . 7 119.0670 1 . 1 1 1 BMET001307 C7 . . . bmse001307 2 6 1 . . . . 10 90.7742 1 . 1 1 1 BMET001307 C10 . . . bmse001307 2 7 1 . . . . 5 80.7040 1 . 1 1 1 BMET001307 C5 . . . bmse001307 2 8 1 . . . . 6 74.6029 1 . 1 1 1 BMET001307 C6 . . . bmse001307 2 9 1 . . . . 2 62.5895 1 . 1 1 1 BMET001307 C2 . . . bmse001307 2 10 1 . . . . 1 34.0251 1 . 1 1 1 BMET001307 C1 . . . bmse001307 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 bmse001307 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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 . . . . . . bmse001307 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 . . bmse001307 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 . . . bmse001307 3 2 . . . bmse001307 3 3 . . . bmse001307 3 4 . . . bmse001307 3 5 . . . bmse001307 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 . 9.57 . 'relative height' bmse001307 3 2 . 6.92 . 'relative height' bmse001307 3 3 . 13.92 . 'relative height' bmse001307 3 4 . 13.34 . 'relative height' bmse001307 3 5 . 15.00 . 'relative height' bmse001307 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 . 1 152.2130 . . . . . . . . . . . bmse001307 3 2 . 1 138.8286 . . . . . . . . . . . bmse001307 3 3 . 1 90.5334 . . . . . . . . . . . bmse001307 3 4 . 1 80.4621 . . . . . . . . . . . bmse001307 3 5 . 1 74.3609 . . . . . . . . . . . bmse001307 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 bmse001307 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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 . . . . . . bmse001307 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 . . bmse001307 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 . . . bmse001307 4 2 . . . bmse001307 4 3 . . . bmse001307 4 4 . . . bmse001307 4 5 . . . bmse001307 4 6 . . . bmse001307 4 7 . . . bmse001307 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 . 9.13 . 'relative height' bmse001307 4 2 . 6.21 . 'relative height' bmse001307 4 3 . 13.71 . 'relative height' bmse001307 4 4 . 10.65 . 'relative height' bmse001307 4 5 . 14.62 . 'relative height' bmse001307 4 6 . -13.95 . 'relative height' bmse001307 4 7 . -15.00 . 'relative height' bmse001307 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 . 1 152.2081 . . . . . . . . . . . bmse001307 4 2 . 1 138.8242 . . . . . . . . . . . bmse001307 4 3 . 1 90.5295 . . . . . . . . . . . bmse001307 4 4 . 1 80.4588 . . . . . . . . . . . bmse001307 4 5 . 1 74.3569 . . . . . . . . . . . bmse001307 4 6 . 1 62.3443 . . . . . . . . . . . bmse001307 4 7 . 1 33.7797 . . . . . . . . . . . bmse001307 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 bmse001307 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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 . . . . . . bmse001307 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001307 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 . . bmse001307 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 . . . bmse001307 5 2 . . . bmse001307 5 3 . . . bmse001307 5 4 . . . bmse001307 5 5 . . . bmse001307 5 6 . . . bmse001307 5 7 . . . bmse001307 5 8 . . . bmse001307 5 9 . . . bmse001307 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 . 2146.44 . 'relative height' bmse001307 5 2 . 40644.65 . 'relative height' bmse001307 5 3 . 137749.99 . 'relative height' bmse001307 5 4 . 88003.19 . 'relative height' bmse001307 5 5 . 69786.53 . 'relative height' bmse001307 5 6 . 96005.43 . 'relative height' bmse001307 5 7 . 96745.90 . 'relative height' bmse001307 5 8 . 48762.45 . 'relative height' bmse001307 5 9 . 48689.18 . 'relative height' bmse001307 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 . 1 152.2548 . . . . . . . . . . . bmse001307 5 1 . 2 8.1395 . . . . . . . . . . . bmse001307 5 2 . 1 138.9014 . . . . . . . . . . . bmse001307 5 2 . 2 8.3582 . . . . . . . . . . . bmse001307 5 3 . 1 90.4634 . . . . . . . . . . . bmse001307 5 3 . 2 5.8581 . . . . . . . . . . . bmse001307 5 4 . 1 80.4671 . . . . . . . . . . . bmse001307 5 4 . 2 4.3470 . . . . . . . . . . . bmse001307 5 5 . 1 74.4409 . . . . . . . . . . . bmse001307 5 5 . 2 4.5703 . . . . . . . . . . . bmse001307 5 6 . 1 62.3446 . . . . . . . . . . . bmse001307 5 6 . 2 3.5159 . . . . . . . . . . . bmse001307 5 7 . 1 62.3446 . . . . . . . . . . . bmse001307 5 7 . 2 3.6906 . . . . . . . . . . . bmse001307 5 8 . 1 33.9318 . . . . . . . . . . . bmse001307 5 8 . 2 1.9216 . . . . . . . . . . . bmse001307 5 9 . 1 33.8953 . . . . . . . . . . . bmse001307 5 9 . 2 2.2534 . . . . . . . . . . . bmse001307 5 stop_ save_