######################### # 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 bmse001243 _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 . . . . . . bmse001243 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 . . bmse001243 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 . . . bmse001243 1 2 . . . bmse001243 1 3 . . . bmse001243 1 4 . . . bmse001243 1 5 . . . bmse001243 1 6 . . . bmse001243 1 7 . . . bmse001243 1 8 . . . bmse001243 1 9 . . . bmse001243 1 10 . . . bmse001243 1 11 . . . bmse001243 1 12 . . . bmse001243 1 13 . . . bmse001243 1 14 . . . bmse001243 1 15 . . . bmse001243 1 16 . . . bmse001243 1 17 . . . bmse001243 1 18 . . . bmse001243 1 19 . . . bmse001243 1 20 . . . bmse001243 1 21 . . . bmse001243 1 22 . . . bmse001243 1 23 . . . bmse001243 1 24 . . . bmse001243 1 25 . . . bmse001243 1 26 . . . bmse001243 1 27 . . . bmse001243 1 28 . . . bmse001243 1 29 . . . bmse001243 1 30 . . . bmse001243 1 31 . . . bmse001243 1 32 . . . bmse001243 1 33 . . . bmse001243 1 34 . . . bmse001243 1 35 . . . bmse001243 1 36 . . . bmse001243 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 . 1.61 . 'relative height' bmse001243 1 2 . 1.66 . 'relative height' bmse001243 1 3 . 1.65 . 'relative height' bmse001243 1 4 . 2.86 . 'relative height' bmse001243 1 5 . 2.06 . 'relative height' bmse001243 1 6 . 2.02 . 'relative height' bmse001243 1 7 . 4.15 . 'relative height' bmse001243 1 8 . 0.61 . 'relative height' bmse001243 1 9 . 0.96 . 'relative height' bmse001243 1 10 . 0.65 . 'relative height' bmse001243 1 11 . 1.91 . 'relative height' bmse001243 1 12 . 1.78 . 'relative height' bmse001243 1 13 . 2.06 . 'relative height' bmse001243 1 14 . 1.93 . 'relative height' bmse001243 1 15 . 0.85 . 'relative height' bmse001243 1 16 . 0.38 . 'relative height' bmse001243 1 17 . 0.37 . 'relative height' bmse001243 1 18 . 0.50 . 'relative height' bmse001243 1 19 . 0.45 . 'relative height' bmse001243 1 20 . 1.61 . 'relative height' bmse001243 1 21 . 1.57 . 'relative height' bmse001243 1 22 . 1.54 . 'relative height' bmse001243 1 23 . 1.52 . 'relative height' bmse001243 1 24 . 14.62 . 'relative height' bmse001243 1 25 . 0.30 . 'relative height' bmse001243 1 26 . 0.30 . 'relative height' bmse001243 1 27 . 15.00 . 'relative height' bmse001243 1 28 . 0.77 . 'relative height' bmse001243 1 29 . 0.82 . 'relative height' bmse001243 1 30 . 0.97 . 'relative height' bmse001243 1 31 . 0.91 . 'relative height' bmse001243 1 32 . 0.89 . 'relative height' bmse001243 1 33 . 0.90 . 'relative height' bmse001243 1 34 . 0.78 . 'relative height' bmse001243 1 35 . 0.78 . 'relative height' bmse001243 1 36 . 7.12 . 'relative height' bmse001243 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 7.8491 . . . . . . . . . . . bmse001243 1 2 . 1 7.8319 . . . . . . . . . . . bmse001243 1 3 . 1 7.2637 . . . . . . . . . . . bmse001243 1 4 . 1 6.7715 . . . . . . . . . . . bmse001243 1 5 . 1 6.5179 . . . . . . . . . . . bmse001243 1 6 . 1 6.5008 . . . . . . . . . . . bmse001243 1 7 . 1 6.4535 . . . . . . . . . . . bmse001243 1 8 . 1 5.2578 . . . . . . . . . . . bmse001243 1 9 . 1 5.2401 . . . . . . . . . . . bmse001243 1 10 . 1 5.2220 . . . . . . . . . . . bmse001243 1 11 . 1 5.0755 . . . . . . . . . . . bmse001243 1 12 . 1 4.9385 . . . . . . . . . . . bmse001243 1 13 . 1 4.9364 . . . . . . . . . . . bmse001243 1 14 . 1 4.9328 . . . . . . . . . . . bmse001243 1 15 . 1 4.9248 . . . . . . . . . . . bmse001243 1 16 . 1 4.6281 . . . . . . . . . . . bmse001243 1 17 . 1 4.6219 . . . . . . . . . . . bmse001243 1 18 . 1 4.6040 . . . . . . . . . . . bmse001243 1 19 . 1 4.5978 . . . . . . . . . . . bmse001243 1 20 . 1 4.1953 . . . . . . . . . . . bmse001243 1 21 . 1 4.1712 . . . . . . . . . . . bmse001243 1 22 . 1 3.8481 . . . . . . . . . . . bmse001243 1 23 . 1 3.8401 . . . . . . . . . . . bmse001243 1 24 . 1 3.8107 . . . . . . . . . . . bmse001243 1 25 . 1 3.7905 . . . . . . . . . . . bmse001243 1 26 . 1 3.7863 . . . . . . . . . . . bmse001243 1 27 . 1 3.7680 . . . . . . . . . . . bmse001243 1 28 . 1 3.3469 . . . . . . . . . . . bmse001243 1 29 . 1 3.3273 . . . . . . . . . . . bmse001243 1 30 . 1 3.3154 . . . . . . . . . . . bmse001243 1 31 . 1 3.2957 . . . . . . . . . . . bmse001243 1 32 . 1 2.9807 . . . . . . . . . . . bmse001243 1 33 . 1 2.9644 . . . . . . . . . . . bmse001243 1 34 . 1 2.9492 . . . . . . . . . . . bmse001243 1 35 . 1 2.9329 . . . . . . . . . . . bmse001243 1 36 . 1 1.7691 . . . . . . . . . . . bmse001243 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 bmse001243 _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 . . . . . . bmse001243 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 . . bmse001243 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 . . . bmse001243 2 2 . . . bmse001243 2 3 . . . bmse001243 2 4 . . . bmse001243 2 5 . . . bmse001243 2 6 . . . bmse001243 2 7 . . . bmse001243 2 8 . . . bmse001243 2 9 . . . bmse001243 2 10 . . . bmse001243 2 11 . . . bmse001243 2 12 . . . bmse001243 2 13 . . . bmse001243 2 14 . . . bmse001243 2 15 . . . bmse001243 2 16 . . . bmse001243 2 17 . . . bmse001243 2 18 . . . bmse001243 2 19 . . . bmse001243 2 20 . . . bmse001243 2 21 . . . bmse001243 2 22 . . . bmse001243 2 23 . . . bmse001243 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' bmse001243 2 2 . 0.89 . 'relative height' bmse001243 2 3 . 0.79 . 'relative height' bmse001243 2 4 . 0.86 . 'relative height' bmse001243 2 5 . 0.97 . 'relative height' bmse001243 2 6 . 0.99 . 'relative height' bmse001243 2 7 . 1.13 . 'relative height' bmse001243 2 8 . 1.51 . 'relative height' bmse001243 2 9 . 0.86 . 'relative height' bmse001243 2 10 . 0.89 . 'relative height' bmse001243 2 11 . 1.46 . 'relative height' bmse001243 2 12 . 1.65 . 'relative height' bmse001243 2 13 . 1.61 . 'relative height' bmse001243 2 14 . 0.97 . 'relative height' bmse001243 2 15 . 1.60 . 'relative height' bmse001243 2 16 . 1.77 . 'relative height' bmse001243 2 17 . 1.70 . 'relative height' bmse001243 2 18 . 1.38 . 'relative height' bmse001243 2 19 . 2.01 . 'relative height' bmse001243 2 20 . 1.71 . 'relative height' bmse001243 2 21 . 1.75 . 'relative height' bmse001243 2 22 . 1.45 . 'relative height' bmse001243 2 23 . 1.75 . 'relative height' bmse001243 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 . 1 188.9494 . . . . . . . . . . . bmse001243 2 2 . 1 167.3530 . . . . . . . . . . . bmse001243 2 3 . 1 157.9296 . . . . . . . . . . . bmse001243 2 4 . 1 149.4220 . . . . . . . . . . . bmse001243 2 5 . 1 147.3217 . . . . . . . . . . . bmse001243 2 6 . 1 143.8240 . . . . . . . . . . . bmse001243 2 7 . 1 143.0035 . . . . . . . . . . . bmse001243 2 8 . 1 129.9769 . . . . . . . . . . . bmse001243 2 9 . 1 113.3123 . . . . . . . . . . . bmse001243 2 10 . 1 112.9604 . . . . . . . . . . . bmse001243 2 11 . 1 112.5979 . . . . . . . . . . . bmse001243 2 12 . 1 110.2102 . . . . . . . . . . . bmse001243 2 13 . 1 104.8898 . . . . . . . . . . . bmse001243 2 14 . 1 104.7545 . . . . . . . . . . . bmse001243 2 15 . 1 100.8401 . . . . . . . . . . . bmse001243 2 16 . 1 87.8333 . . . . . . . . . . . bmse001243 2 17 . 1 72.1801 . . . . . . . . . . . bmse001243 2 18 . 1 66.2636 . . . . . . . . . . . bmse001243 2 19 . 1 56.2758 . . . . . . . . . . . bmse001243 2 20 . 1 55.8405 . . . . . . . . . . . bmse001243 2 21 . 1 44.5680 . . . . . . . . . . . bmse001243 2 22 . 1 31.2525 . . . . . . . . . . . bmse001243 2 23 . 1 17.1272 . . . . . . . . . . . bmse001243 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 . . . . 22 188.9494 1 . 1 1 1 BMET001243 C22 . . . bmse001243 2 2 1 . . . . 15 167.3530 1 . 1 1 1 BMET001243 C15 . . . bmse001243 2 3 1 . . . . 23 157.9296 1 . 1 1 1 BMET001243 C23 . . . bmse001243 2 4 1 . . . . 18 149.4220 1 . 1 1 1 BMET001243 C18 . . . bmse001243 2 5 1 . . . . 17 147.3217 1 . 1 1 1 BMET001243 C17 . . . bmse001243 2 6 1 . . . . 19 143.8240 1 . 1 1 1 BMET001243 C19 . . . bmse001243 2 7 1 . . . . 11 143.0035 1 . 1 1 1 BMET001243 C11 . . . bmse001243 2 8 1 . . . . 5 129.9769 1 . 1 1 1 BMET001243 C5 . . . bmse001243 2 9 1 . . . . 12 113.3123 1 . 1 1 1 BMET001243 C12 . . . bmse001243 2 10 1 . . . . 14 112.9604 1 . 1 1 1 BMET001243 C14 . . . bmse001243 2 11 1 . . . . 1 112.5979 1 . 1 1 1 BMET001243 C1 . . . bmse001243 2 12 1 . . . . 7 110.2102 1 . 1 1 1 BMET001243 C7 . . . bmse001243 2 13 1 . . . . 6 104.8898 1 . 1 1 1 BMET001243 C6 . . . bmse001243 2 14 1 . . . . 13 104.7545 1 . 1 1 1 BMET001243 C13 . . . bmse001243 2 15 1 . . . . 9 100.8401 1 . 1 1 1 BMET001243 C9 . . . bmse001243 2 16 1 . . . . 16 87.8333 1 . 1 1 1 BMET001243 C16 . . . bmse001243 2 17 1 . . . . 20 72.1801 1 . 1 1 1 BMET001243 C20 . . . bmse001243 2 18 1 . . . . 10 66.2636 1 . 1 1 1 BMET001243 C10 . . . bmse001243 2 19 1 . . . . 3 56.2758 1 . 1 1 1 BMET001243 C3 . . . bmse001243 2 20 1 . . . . 4 55.8405 1 . 1 1 1 BMET001243 C4 . . . bmse001243 2 21 1 . . . . 21 44.5680 1 . 1 1 1 BMET001243 C21 . . . bmse001243 2 22 1 . . . . 8 31.2525 1 . 1 1 1 BMET001243 C8 . . . bmse001243 2 23 1 . . . . 2 17.1272 1 . 1 1 1 BMET001243 C2 . . . bmse001243 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 bmse001243 _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 . . . . . . bmse001243 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 . . bmse001243 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 . . . bmse001243 3 2 . . . bmse001243 3 3 . . . bmse001243 3 4 . . . bmse001243 3 5 . . . bmse001243 3 6 . . . bmse001243 3 7 . . . bmse001243 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 . 9.11 . 'relative height' bmse001243 3 2 . 9.49 . 'relative height' bmse001243 3 3 . 11.82 . 'relative height' bmse001243 3 4 . 12.75 . 'relative height' bmse001243 3 5 . 11.35 . 'relative height' bmse001243 3 6 . 13.55 . 'relative height' bmse001243 3 7 . 15.00 . 'relative height' bmse001243 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 . 1 129.9725 . . . . . . . . . . . bmse001243 3 2 . 1 110.2025 . . . . . . . . . . . bmse001243 3 3 . 1 104.8832 . . . . . . . . . . . bmse001243 3 4 . 1 100.8362 . . . . . . . . . . . bmse001243 3 5 . 1 87.8285 . . . . . . . . . . . bmse001243 3 6 . 1 72.1760 . . . . . . . . . . . bmse001243 3 7 . 1 44.5636 . . . . . . . . . . . bmse001243 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 bmse001243 _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 . . . . . . bmse001243 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 . . bmse001243 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 . . . bmse001243 4 2 . . . bmse001243 4 3 . . . bmse001243 4 4 . . . bmse001243 4 5 . . . bmse001243 4 6 . . . bmse001243 4 7 . . . bmse001243 4 8 . . . bmse001243 4 9 . . . bmse001243 4 10 . . . bmse001243 4 11 . . . bmse001243 4 12 . . . bmse001243 4 13 . . . bmse001243 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 . 4.48 . 'relative height' bmse001243 4 2 . -5.83 . 'relative height' bmse001243 4 3 . 6.46 . 'relative height' bmse001243 4 4 . 6.64 . 'relative height' bmse001243 4 5 . 6.22 . 'relative height' bmse001243 4 6 . 5.83 . 'relative height' bmse001243 4 7 . 7.04 . 'relative height' bmse001243 4 8 . -8.12 . 'relative height' bmse001243 4 9 . 15.00 . 'relative height' bmse001243 4 10 . 7.17 . 'relative height' bmse001243 4 11 . 8.28 . 'relative height' bmse001243 4 12 . -6.61 . 'relative height' bmse001243 4 13 . 6.04 . 'relative height' bmse001243 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 . 1 129.9763 . . . . . . . . . . . bmse001243 4 2 . 1 112.5961 . . . . . . . . . . . bmse001243 4 3 . 1 110.2076 . . . . . . . . . . . bmse001243 4 4 . 1 104.8886 . . . . . . . . . . . bmse001243 4 5 . 1 100.8415 . . . . . . . . . . . bmse001243 4 6 . 1 87.8338 . . . . . . . . . . . bmse001243 4 7 . 1 72.1814 . . . . . . . . . . . bmse001243 4 8 . 1 66.2631 . . . . . . . . . . . bmse001243 4 9 . 1 56.2762 . . . . . . . . . . . bmse001243 4 10 . 1 55.8386 . . . . . . . . . . . bmse001243 4 11 . 1 44.5691 . . . . . . . . . . . bmse001243 4 12 . 1 31.2518 . . . . . . . . . . . bmse001243 4 13 . 1 17.1243 . . . . . . . . . . . bmse001243 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 bmse001243 _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 . . . . . . bmse001243 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001243 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 . . bmse001243 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 . . . bmse001243 5 2 . . . bmse001243 5 3 . . . bmse001243 5 4 . . . bmse001243 5 5 . . . bmse001243 5 6 . . . bmse001243 5 7 . . . bmse001243 5 8 . . . bmse001243 5 9 . . . bmse001243 5 10 . . . bmse001243 5 11 . . . bmse001243 5 12 . . . bmse001243 5 13 . . . bmse001243 5 14 . . . bmse001243 5 15 . . . bmse001243 5 16 . . . bmse001243 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 . 99685.99 . 'relative height' bmse001243 5 2 . 113134.57 . 'relative height' bmse001243 5 3 . 111784.16 . 'relative height' bmse001243 5 4 . 138655.05 . 'relative height' bmse001243 5 5 . 92071.53 . 'relative height' bmse001243 5 6 . 144646.99 . 'relative height' bmse001243 5 7 . 78211.13 . 'relative height' bmse001243 5 8 . 97722.18 . 'relative height' bmse001243 5 9 . 68898.04 . 'relative height' bmse001243 5 10 . 68464.18 . 'relative height' bmse001243 5 11 . 364601.53 . 'relative height' bmse001243 5 12 . 315151.41 . 'relative height' bmse001243 5 13 . 102566.14 . 'relative height' bmse001243 5 14 . 56869.05 . 'relative height' bmse001243 5 15 . 49465.46 . 'relative height' bmse001243 5 16 . 185202.16 . 'relative height' bmse001243 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 . 1 129.9724 . . . . . . . . . . . bmse001243 5 1 . 2 7.8427 . . . . . . . . . . . bmse001243 5 2 . 1 112.4689 . . . . . . . . . . . bmse001243 5 2 . 2 4.9435 . . . . . . . . . . . bmse001243 5 3 . 1 112.4689 . . . . . . . . . . . bmse001243 5 3 . 2 5.0756 . . . . . . . . . . . bmse001243 5 4 . 1 110.2345 . . . . . . . . . . . bmse001243 5 4 . 2 6.7701 . . . . . . . . . . . bmse001243 5 5 . 1 104.8345 . . . . . . . . . . . bmse001243 5 5 . 2 6.5136 . . . . . . . . . . . bmse001243 5 6 . 1 100.8310 . . . . . . . . . . . bmse001243 5 6 . 2 6.4514 . . . . . . . . . . . bmse001243 5 7 . 1 87.7144 . . . . . . . . . . . bmse001243 5 7 . 2 5.2458 . . . . . . . . . . . bmse001243 5 8 . 1 72.1113 . . . . . . . . . . . bmse001243 5 8 . 2 4.9392 . . . . . . . . . . . bmse001243 5 9 . 1 66.2677 . . . . . . . . . . . bmse001243 5 9 . 2 4.6259 . . . . . . . . . . . bmse001243 5 10 . 1 66.2075 . . . . . . . . . . . bmse001243 5 10 . 2 4.1946 . . . . . . . . . . . bmse001243 5 11 . 1 55.6997 . . . . . . . . . . . bmse001243 5 11 . 2 3.8169 . . . . . . . . . . . bmse001243 5 12 . 1 56.1563 . . . . . . . . . . . bmse001243 5 12 . 2 3.7695 . . . . . . . . . . . bmse001243 5 13 . 1 44.5468 . . . . . . . . . . . bmse001243 5 13 . 2 3.8485 . . . . . . . . . . . bmse001243 5 14 . 1 31.2414 . . . . . . . . . . . bmse001243 5 14 . 2 2.9663 . . . . . . . . . . . bmse001243 5 15 . 1 31.3066 . . . . . . . . . . . bmse001243 5 15 . 2 3.3299 . . . . . . . . . . . bmse001243 5 16 . 1 17.1858 . . . . . . . . . . . bmse001243 5 16 . 2 1.7731 . . . . . . . . . . . bmse001243 5 stop_ save_