######################### # 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 bmse001241 _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 . . . . . . bmse001241 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 . . bmse001241 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 . . . bmse001241 1 2 . . . bmse001241 1 3 . . . bmse001241 1 4 . . . bmse001241 1 5 . . . bmse001241 1 6 . . . bmse001241 1 7 . . . bmse001241 1 8 . . . bmse001241 1 9 . . . bmse001241 1 10 . . . bmse001241 1 11 . . . bmse001241 1 12 . . . bmse001241 1 13 . . . bmse001241 1 14 . . . bmse001241 1 15 . . . bmse001241 1 16 . . . bmse001241 1 17 . . . bmse001241 1 18 . . . bmse001241 1 19 . . . bmse001241 1 20 . . . bmse001241 1 21 . . . bmse001241 1 22 . . . bmse001241 1 23 . . . bmse001241 1 24 . . . bmse001241 1 25 . . . bmse001241 1 26 . . . bmse001241 1 27 . . . bmse001241 1 28 . . . bmse001241 1 29 . . . bmse001241 1 30 . . . bmse001241 1 31 . . . bmse001241 1 32 . . . bmse001241 1 33 . . . bmse001241 1 34 . . . bmse001241 1 35 . . . bmse001241 1 36 . . . bmse001241 1 37 . . . bmse001241 1 38 . . . bmse001241 1 39 . . . bmse001241 1 40 . . . bmse001241 1 41 . . . bmse001241 1 42 . . . bmse001241 1 43 . . . bmse001241 1 44 . . . bmse001241 1 45 . . . bmse001241 1 46 . . . bmse001241 1 47 . . . bmse001241 1 48 . . . bmse001241 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 . 1.62 . 'relative height' bmse001241 1 2 . 2.22 . 'relative height' bmse001241 1 3 . 1.58 . 'relative height' bmse001241 1 4 . 1.73 . 'relative height' bmse001241 1 5 . 1.03 . 'relative height' bmse001241 1 6 . 0.81 . 'relative height' bmse001241 1 7 . 0.74 . 'relative height' bmse001241 1 8 . 0.60 . 'relative height' bmse001241 1 9 . 0.35 . 'relative height' bmse001241 1 10 . 0.35 . 'relative height' bmse001241 1 11 . 3.30 . 'relative height' bmse001241 1 12 . 0.31 . 'relative height' bmse001241 1 13 . 0.29 . 'relative height' bmse001241 1 14 . 0.86 . 'relative height' bmse001241 1 15 . 1.12 . 'relative height' bmse001241 1 16 . 0.67 . 'relative height' bmse001241 1 17 . 0.97 . 'relative height' bmse001241 1 18 . 0.40 . 'relative height' bmse001241 1 19 . 0.31 . 'relative height' bmse001241 1 20 . 3.02 . 'relative height' bmse001241 1 21 . 2.93 . 'relative height' bmse001241 1 22 . 0.26 . 'relative height' bmse001241 1 23 . 15.00 . 'relative height' bmse001241 1 24 . 0.33 . 'relative height' bmse001241 1 25 . 0.66 . 'relative height' bmse001241 1 26 . 1.78 . 'relative height' bmse001241 1 27 . 0.76 . 'relative height' bmse001241 1 28 . 2.65 . 'relative height' bmse001241 1 29 . 1.89 . 'relative height' bmse001241 1 30 . 0.60 . 'relative height' bmse001241 1 31 . 1.33 . 'relative height' bmse001241 1 32 . 1.45 . 'relative height' bmse001241 1 33 . 0.73 . 'relative height' bmse001241 1 34 . 1.71 . 'relative height' bmse001241 1 35 . 0.62 . 'relative height' bmse001241 1 36 . 0.89 . 'relative height' bmse001241 1 37 . 1.39 . 'relative height' bmse001241 1 38 . 0.53 . 'relative height' bmse001241 1 39 . 0.92 . 'relative height' bmse001241 1 40 . 0.49 . 'relative height' bmse001241 1 41 . 0.46 . 'relative height' bmse001241 1 42 . 1.02 . 'relative height' bmse001241 1 43 . 0.50 . 'relative height' bmse001241 1 44 . 1.40 . 'relative height' bmse001241 1 45 . 0.85 . 'relative height' bmse001241 1 46 . 0.35 . 'relative height' bmse001241 1 47 . 14.78 . 'relative height' bmse001241 1 48 . 14.76 . 'relative height' bmse001241 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 6.8690 . . . . . . . . . . . bmse001241 1 2 . 1 6.8530 . . . . . . . . . . . bmse001241 1 3 . 1 6.8048 . . . . . . . . . . . bmse001241 1 4 . 1 6.8011 . . . . . . . . . . . bmse001241 1 5 . 1 6.7675 . . . . . . . . . . . bmse001241 1 6 . 1 6.7638 . . . . . . . . . . . bmse001241 1 7 . 1 6.7515 . . . . . . . . . . . bmse001241 1 8 . 1 6.7477 . . . . . . . . . . . bmse001241 1 9 . 1 5.6918 . . . . . . . . . . . bmse001241 1 10 . 1 5.6867 . . . . . . . . . . . bmse001241 1 11 . 1 5.6800 . . . . . . . . . . . bmse001241 1 12 . 1 5.3900 . . . . . . . . . . . bmse001241 1 13 . 1 5.3780 . . . . . . . . . . . bmse001241 1 14 . 1 5.3593 . . . . . . . . . . . bmse001241 1 15 . 1 5.3471 . . . . . . . . . . . bmse001241 1 16 . 1 5.3353 . . . . . . . . . . . bmse001241 1 17 . 1 5.3236 . . . . . . . . . . . bmse001241 1 18 . 1 5.3113 . . . . . . . . . . . bmse001241 1 19 . 1 5.2925 . . . . . . . . . . . bmse001241 1 20 . 1 4.3584 . . . . . . . . . . . bmse001241 1 21 . 1 4.3471 . . . . . . . . . . . bmse001241 1 22 . 1 3.8828 . . . . . . . . . . . bmse001241 1 23 . 1 3.8724 . . . . . . . . . . . bmse001241 1 24 . 1 2.2318 . . . . . . . . . . . bmse001241 1 25 . 1 2.2181 . . . . . . . . . . . bmse001241 1 26 . 1 2.2139 . . . . . . . . . . . bmse001241 1 27 . 1 2.2046 . . . . . . . . . . . bmse001241 1 28 . 1 2.1988 . . . . . . . . . . . bmse001241 1 29 . 1 2.1835 . . . . . . . . . . . bmse001241 1 30 . 1 2.0042 . . . . . . . . . . . bmse001241 1 31 . 1 1.9912 . . . . . . . . . . . bmse001241 1 32 . 1 1.9769 . . . . . . . . . . . bmse001241 1 33 . 1 1.9623 . . . . . . . . . . . bmse001241 1 34 . 1 1.6881 . . . . . . . . . . . bmse001241 1 35 . 1 1.6842 . . . . . . . . . . . bmse001241 1 36 . 1 1.6685 . . . . . . . . . . . bmse001241 1 37 . 1 1.6532 . . . . . . . . . . . bmse001241 1 38 . 1 1.6480 . . . . . . . . . . . bmse001241 1 39 . 1 1.6375 . . . . . . . . . . . bmse001241 1 40 . 1 1.6223 . . . . . . . . . . . bmse001241 1 41 . 1 1.4119 . . . . . . . . . . . bmse001241 1 42 . 1 1.3963 . . . . . . . . . . . bmse001241 1 43 . 1 1.3865 . . . . . . . . . . . bmse001241 1 44 . 1 1.3814 . . . . . . . . . . . bmse001241 1 45 . 1 1.3658 . . . . . . . . . . . bmse001241 1 46 . 1 1.3511 . . . . . . . . . . . bmse001241 1 47 . 1 0.9538 . . . . . . . . . . . bmse001241 1 48 . 1 0.9403 . . . . . . . . . . . bmse001241 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 bmse001241 _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 . . . . . . bmse001241 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 . . bmse001241 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 . . . bmse001241 2 2 . . . bmse001241 2 3 . . . bmse001241 2 4 . . . bmse001241 2 5 . . . bmse001241 2 6 . . . bmse001241 2 7 . . . bmse001241 2 8 . . . bmse001241 2 9 . . . bmse001241 2 10 . . . bmse001241 2 11 . . . bmse001241 2 12 . . . bmse001241 2 13 . . . bmse001241 2 14 . . . bmse001241 2 15 . . . bmse001241 2 16 . . . bmse001241 2 17 . . . bmse001241 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 . 0.87 . 'relative height' bmse001241 2 2 . 0.81 . 'relative height' bmse001241 2 3 . 1.17 . 'relative height' bmse001241 2 4 . 1.79 . 'relative height' bmse001241 2 5 . 1.17 . 'relative height' bmse001241 2 6 . 1.88 . 'relative height' bmse001241 2 7 . 2.02 . 'relative height' bmse001241 2 8 . 2.01 . 'relative height' bmse001241 2 9 . 1.91 . 'relative height' bmse001241 2 10 . 2.10 . 'relative height' bmse001241 2 11 . 1.80 . 'relative height' bmse001241 2 12 . 1.87 . 'relative height' bmse001241 2 13 . 2.12 . 'relative height' bmse001241 2 14 . 2.04 . 'relative height' bmse001241 2 15 . 2.12 . 'relative height' bmse001241 2 16 . 1.85 . 'relative height' bmse001241 2 17 . 4.25 . 'relative height' bmse001241 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 . 1 172.8095 . . . . . . . . . . . bmse001241 2 2 . 1 146.6630 . . . . . . . . . . . bmse001241 2 3 . 1 145.0720 . . . . . . . . . . . bmse001241 2 4 . 1 138.0624 . . . . . . . . . . . bmse001241 2 5 . 1 130.3289 . . . . . . . . . . . bmse001241 2 6 . 1 126.4506 . . . . . . . . . . . bmse001241 2 7 . 1 120.7687 . . . . . . . . . . . bmse001241 2 8 . 1 114.3190 . . . . . . . . . . . bmse001241 2 9 . 1 110.6220 . . . . . . . . . . . bmse001241 2 10 . 1 55.9001 . . . . . . . . . . . bmse001241 2 11 . 1 43.5074 . . . . . . . . . . . bmse001241 2 12 . 1 36.7080 . . . . . . . . . . . bmse001241 2 13 . 1 32.2174 . . . . . . . . . . . bmse001241 2 14 . 1 30.9578 . . . . . . . . . . . bmse001241 2 15 . 1 29.2580 . . . . . . . . . . . bmse001241 2 16 . 1 25.2613 . . . . . . . . . . . bmse001241 2 17 . 1 22.6346 . . . . . . . . . . . bmse001241 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 . . . . 18 172.8095 1 . 1 1 1 BMET001241 C18 . . . bmse001241 2 2 1 . . . . 16 146.6630 1 . 1 1 1 BMET001241 C16 . . . bmse001241 2 3 1 . . . . 17 145.0720 1 . 1 1 1 BMET001241 C17 . . . bmse001241 2 4 1 . . . . 8 138.0624 1 . 1 1 1 BMET001241 C8 . . . bmse001241 2 5 1 . . . . 15 130.3289 1 . 1 1 1 BMET001241 C15 . . . bmse001241 2 6 1 . . . . 6 126.4506 1 . 1 1 1 BMET001241 C6 . . . bmse001241 2 7 1 . . . . 10 120.7687 1 . 1 1 1 BMET001241 C10 . . . bmse001241 2 8 1 . . . . 11 114.3190 1 . 1 1 1 BMET001241 C11 . . . bmse001241 2 9 1 . . . . 12 110.6220 1 . 1 1 1 BMET001241 C12 . . . bmse001241 2 10 1 . . . . 3 55.9001 1 . 1 1 1 BMET001241 C3 . . . bmse001241 2 11 1 . . . . 13 43.5074 1 . 1 1 1 BMET001241 C13 . . . bmse001241 2 12 1 . . . . 9 36.7080 1 . 1 1 1 BMET001241 C9 . . . bmse001241 2 13 1 . . . . 5 32.2174 1 . 1 1 1 BMET001241 C5 . . . bmse001241 2 14 1 . . . . 14 30.9578 1 . 1 1 1 BMET001241 C14 . . . bmse001241 2 15 1 . . . . 4 29.2580 1 . 1 1 1 BMET001241 C4 . . . bmse001241 2 16 1 . . . . 7 25.2613 1 . 1 1 1 BMET001241 C7 . . . bmse001241 2 17 1 . . . . 1 22.6346 1 . 1 1 1 BMET001241 C1 . . . bmse001241 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 bmse001241 _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 . . . . . . bmse001241 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 . . bmse001241 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 . . . bmse001241 3 2 . . . bmse001241 3 3 . . . bmse001241 3 4 . . . bmse001241 3 5 . . . bmse001241 3 6 . . . bmse001241 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 . 11.78 . 'relative height' bmse001241 3 2 . 11.64 . 'relative height' bmse001241 3 3 . 15.00 . 'relative height' bmse001241 3 4 . 11.99 . 'relative height' bmse001241 3 5 . 12.46 . 'relative height' bmse001241 3 6 . 11.62 . 'relative height' bmse001241 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 . 1 138.0340 . . . . . . . . . . . bmse001241 3 2 . 1 126.4207 . . . . . . . . . . . bmse001241 3 3 . 1 120.7407 . . . . . . . . . . . bmse001241 3 4 . 1 114.2896 . . . . . . . . . . . bmse001241 3 5 . 1 110.5919 . . . . . . . . . . . bmse001241 3 6 . 1 30.9299 . . . . . . . . . . . bmse001241 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 bmse001241 _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 . . . . . . bmse001241 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 . . bmse001241 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 . . . bmse001241 4 2 . . . bmse001241 4 3 . . . bmse001241 4 4 . . . bmse001241 4 5 . . . bmse001241 4 6 . . . bmse001241 4 7 . . . bmse001241 4 8 . . . bmse001241 4 9 . . . bmse001241 4 10 . . . bmse001241 4 11 . . . bmse001241 4 12 . . . bmse001241 4 13 . . . bmse001241 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 . 8.47 . 'relative height' bmse001241 4 2 . 8.22 . 'relative height' bmse001241 4 3 . 9.95 . 'relative height' bmse001241 4 4 . 5.23 . 'relative height' bmse001241 4 5 . 3.36 . 'relative height' bmse001241 4 6 . 4.89 . 'relative height' bmse001241 4 7 . -7.14 . 'relative height' bmse001241 4 8 . -5.80 . 'relative height' bmse001241 4 9 . -9.80 . 'relative height' bmse001241 4 10 . 7.59 . 'relative height' bmse001241 4 11 . -7.72 . 'relative height' bmse001241 4 12 . -11.02 . 'relative height' bmse001241 4 13 . 15.00 . 'relative height' bmse001241 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 . 1 138.0619 . . . . . . . . . . . bmse001241 4 2 . 1 126.4490 . . . . . . . . . . . bmse001241 4 3 . 1 120.7690 . . . . . . . . . . . bmse001241 4 4 . 1 114.3157 . . . . . . . . . . . bmse001241 4 5 . 1 110.6197 . . . . . . . . . . . bmse001241 4 6 . 1 55.9010 . . . . . . . . . . . bmse001241 4 7 . 1 43.5042 . . . . . . . . . . . bmse001241 4 8 . 1 36.7071 . . . . . . . . . . . bmse001241 4 9 . 1 32.2152 . . . . . . . . . . . bmse001241 4 10 . 1 30.9578 . . . . . . . . . . . bmse001241 4 11 . 1 29.2592 . . . . . . . . . . . bmse001241 4 12 . 1 25.2632 . . . . . . . . . . . bmse001241 4 13 . 1 22.6329 . . . . . . . . . . . bmse001241 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 bmse001241 _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 . . . . . . bmse001241 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001241 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 . . bmse001241 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 . . . bmse001241 5 2 . . . bmse001241 5 3 . . . bmse001241 5 4 . . . bmse001241 5 5 . . . bmse001241 5 6 . . . bmse001241 5 7 . . . bmse001241 5 8 . . . bmse001241 5 9 . . . bmse001241 5 10 . . . bmse001241 5 11 . . . bmse001241 5 12 . . . bmse001241 5 13 . . . bmse001241 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 . 33323.67 . 'relative height' bmse001241 5 2 . 54463.17 . 'relative height' bmse001241 5 3 . 102875.18 . 'relative height' bmse001241 5 4 . 132234.34 . 'relative height' bmse001241 5 5 . 213147.45 . 'relative height' bmse001241 5 6 . 584345.44 . 'relative height' bmse001241 5 7 . 365375.57 . 'relative height' bmse001241 5 8 . 281826.66 . 'relative height' bmse001241 5 9 . 295086.12 . 'relative height' bmse001241 5 10 . 72871.87 . 'relative height' bmse001241 5 11 . 168476.03 . 'relative height' bmse001241 5 12 . 827904.76 . 'relative height' bmse001241 5 13 . 137853.62 . 'relative height' bmse001241 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 . 1 137.8632 . . . . . . . . . . . bmse001241 5 1 . 2 5.3543 . . . . . . . . . . . bmse001241 5 2 . 1 126.2353 . . . . . . . . . . . bmse001241 5 2 . 2 5.3244 . . . . . . . . . . . bmse001241 5 3 . 1 120.5806 . . . . . . . . . . . bmse001241 5 3 . 2 6.7625 . . . . . . . . . . . bmse001241 5 4 . 1 114.2091 . . . . . . . . . . . bmse001241 5 4 . 2 6.8652 . . . . . . . . . . . bmse001241 5 5 . 1 110.6251 . . . . . . . . . . . bmse001241 5 5 . 2 6.8053 . . . . . . . . . . . bmse001241 5 6 . 1 55.7619 . . . . . . . . . . . bmse001241 5 6 . 2 3.8724 . . . . . . . . . . . bmse001241 5 7 . 1 43.4177 . . . . . . . . . . . bmse001241 5 7 . 2 4.3560 . . . . . . . . . . . bmse001241 5 8 . 1 36.6603 . . . . . . . . . . . bmse001241 5 8 . 2 2.2000 . . . . . . . . . . . bmse001241 5 9 . 1 32.0862 . . . . . . . . . . . bmse001241 5 9 . 2 1.9861 . . . . . . . . . . . bmse001241 5 10 . 1 30.9427 . . . . . . . . . . . bmse001241 5 10 . 2 2.2000 . . . . . . . . . . . bmse001241 5 11 . 1 29.1937 . . . . . . . . . . . bmse001241 5 11 . 2 1.3925 . . . . . . . . . . . bmse001241 5 12 . 1 22.6016 . . . . . . . . . . . bmse001241 5 12 . 2 0.9516 . . . . . . . . . . . bmse001241 5 13 . 1 25.2923 . . . . . . . . . . . bmse001241 5 13 . 2 1.6544 . . . . . . . . . . . bmse001241 5 stop_ save_