######################### # 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 bmse001247 _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 . . . . . . bmse001247 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 . . bmse001247 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 142 . . . bmse001247 1 143 . . . bmse001247 1 144 . . . bmse001247 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 142 . 0.03 . 'relative height' bmse001247 1 143 . 0.01 . 'relative height' bmse001247 1 144 . 0.01 . 'relative height' bmse001247 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 142 . 1 0.6091 . . . . . . . . . . . bmse001247 1 143 . 1 0.1504 . . . . . . . . . . . bmse001247 1 144 . 1 0.1026 . . . . . . . . . . . bmse001247 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 bmse001247 _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 . . . . . . bmse001247 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 . . bmse001247 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 . . . bmse001247 2 2 . . . bmse001247 2 3 . . . bmse001247 2 4 . . . bmse001247 2 5 . . . bmse001247 2 6 . . . bmse001247 2 7 . . . bmse001247 2 8 . . . bmse001247 2 9 . . . bmse001247 2 10 . . . bmse001247 2 11 . . . bmse001247 2 12 . . . bmse001247 2 13 . . . bmse001247 2 14 . . . bmse001247 2 15 . . . bmse001247 2 16 . . . bmse001247 2 17 . . . bmse001247 2 18 . . . bmse001247 2 19 . . . bmse001247 2 20 . . . bmse001247 2 21 . . . bmse001247 2 22 . . . bmse001247 2 23 . . . bmse001247 2 24 . . . bmse001247 2 25 . . . bmse001247 2 26 . . . bmse001247 2 27 . . . bmse001247 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 . 1.76 . 'relative height' bmse001247 2 2 . 1.07 . 'relative height' bmse001247 2 3 . 2.10 . 'relative height' bmse001247 2 4 . 1.19 . 'relative height' bmse001247 2 5 . 1.67 . 'relative height' bmse001247 2 6 . 1.12 . 'relative height' bmse001247 2 7 . 2.31 . 'relative height' bmse001247 2 8 . 2.21 . 'relative height' bmse001247 2 9 . 2.26 . 'relative height' bmse001247 2 10 . 1.68 . 'relative height' bmse001247 2 11 . 2.22 . 'relative height' bmse001247 2 12 . 2.57 . 'relative height' bmse001247 2 13 . 1.71 . 'relative height' bmse001247 2 14 . 1.59 . 'relative height' bmse001247 2 15 . 2.82 . 'relative height' bmse001247 2 16 . 1.70 . 'relative height' bmse001247 2 17 . 1.47 . 'relative height' bmse001247 2 18 . 1.88 . 'relative height' bmse001247 2 19 . 2.10 . 'relative height' bmse001247 2 20 . 1.26 . 'relative height' bmse001247 2 21 . 1.49 . 'relative height' bmse001247 2 22 . 1.18 . 'relative height' bmse001247 2 23 . 1.38 . 'relative height' bmse001247 2 24 . 2.28 . 'relative height' bmse001247 2 25 . 1.89 . 'relative height' bmse001247 2 26 . 1.87 . 'relative height' bmse001247 2 27 . 1.80 . 'relative height' bmse001247 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 . 1 140.9503 . . . . . . . . . . . bmse001247 2 2 . 1 121.6050 . . . . . . . . . . . bmse001247 2 3 . 1 109.4758 . . . . . . . . . . . bmse001247 2 4 . 1 80.9887 . . . . . . . . . . . bmse001247 2 5 . 1 71.8932 . . . . . . . . . . . bmse001247 2 6 . 1 67.0110 . . . . . . . . . . . bmse001247 2 7 . 1 62.2112 . . . . . . . . . . . bmse001247 2 8 . 1 56.6642 . . . . . . . . . . . bmse001247 2 9 . 1 50.1846 . . . . . . . . . . . bmse001247 2 10 . 1 42.4222 . . . . . . . . . . . bmse001247 2 11 . 1 41.7543 . . . . . . . . . . . bmse001247 2 12 . 1 40.4188 . . . . . . . . . . . bmse001247 2 13 . 1 39.9408 . . . . . . . . . . . bmse001247 2 14 . 1 37.3695 . . . . . . . . . . . bmse001247 2 15 . 1 36.7994 . . . . . . . . . . . bmse001247 2 16 . 1 32.2094 . . . . . . . . . . . bmse001247 2 17 . 1 32.0044 . . . . . . . . . . . bmse001247 2 18 . 1 31.7684 . . . . . . . . . . . bmse001247 2 19 . 1 31.5860 . . . . . . . . . . . bmse001247 2 20 . 1 31.5315 . . . . . . . . . . . bmse001247 2 21 . 1 30.4621 . . . . . . . . . . . bmse001247 2 22 . 1 28.9488 . . . . . . . . . . . bmse001247 2 23 . 1 21.0300 . . . . . . . . . . . bmse001247 2 24 . 1 19.5976 . . . . . . . . . . . bmse001247 2 25 . 1 17.3218 . . . . . . . . . . . bmse001247 2 26 . 1 16.4717 . . . . . . . . . . . bmse001247 2 27 . 1 14.7110 . . . . . . . . . . . bmse001247 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 . . . . 18 140.9503 1 . 1 1 1 BMET001247 C18 . . . bmse001247 2 2 1 . . . . 5 121.6050 1 . 1 1 1 BMET001247 C5 . . . bmse001247 2 3 1 . . . . 27 109.4758 1 . 1 1 1 BMET001247 C27 . . . bmse001247 2 4 1 . . . . 23 80.9887 1 . 1 1 1 BMET001247 C23 . . . bmse001247 2 5 1 . . . . 19 71.8932 1 . 1 1 1 BMET001247 C19 . . . bmse001247 2 6 1 . . . . 15 67.0110 1 . 1 1 1 BMET001247 C15 . . . bmse001247 2 7 1 . . . . 24 62.2112 1 . 1 1 1 BMET001247 C24 . . . bmse001247 2 8 1 . . . . 22 56.6642 1 . 1 1 1 BMET001247 C22 . . . bmse001247 2 9 1 . . . . 21 50.1846 1 . 1 1 1 BMET001247 C21 . . . bmse001247 2 10 1 . . . . 13 42.4222 1 . 1 1 1 BMET001247 C13 . . . bmse001247 2 11 1 . . . . 17 41.7543 1 . 1 1 1 BMET001247 C17 . . . bmse001247 2 12 1 . . . . 26 40.4188 1 . 1 1 1 BMET001247 C26 . . . bmse001247 2 13 1 . . . . 11 39.9408 1 . 1 1 1 BMET001247 C11 . . . bmse001247 2 14 1 . . . . 10 37.3695 1 . 1 1 1 BMET001247 C10 . . . bmse001247 2 15 1 . . . . 25 36.7994 1 . 1 1 1 BMET001247 C25 . . . bmse001247 2 16 1 . . . . 6 32.2094 1 . 1 1 1 BMET001247 C6 . . . bmse001247 2 17 1 . . . . 14 32.0044 1 . 1 1 1 BMET001247 C14 . . . bmse001247 2 18 1 . . . . 8 31.7684 1 . 1 1 1 BMET001247 C8 . . . bmse001247 2 19 1 . . . . 20 31.5860 1 . 1 1 1 BMET001247 C20 . . . bmse001247 2 20 1 . . . . 12 31.5315 1 . 1 1 1 BMET001247 C12 . . . bmse001247 2 21 1 . . . . 16 30.4621 1 . 1 1 1 BMET001247 C16 . . . bmse001247 2 22 1 . . . . 7 28.9488 1 . 1 1 1 BMET001247 C7 . . . bmse001247 2 23 1 . . . . 9 21.0300 1 . 1 1 1 BMET001247 C9 . . . bmse001247 2 24 1 . . . . 3 19.5976 1 . 1 1 1 BMET001247 C3 . . . bmse001247 2 25 1 . . . . 1 17.3218 1 . 1 1 1 BMET001247 C1 . . . bmse001247 2 26 1 . . . . 4 16.4717 1 . 1 1 1 BMET001247 C4 . . . bmse001247 2 27 1 . . . . 2 14.7110 1 . 1 1 1 BMET001247 C2 . . . bmse001247 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 bmse001247 _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 . . . . . . bmse001247 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 . . bmse001247 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 . . . bmse001247 3 2 . . . bmse001247 3 3 . . . bmse001247 3 4 . . . bmse001247 3 5 . . . bmse001247 3 6 . . . bmse001247 3 7 . . . bmse001247 3 8 . . . bmse001247 3 9 . . . bmse001247 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 . 6.21 . 'relative height' bmse001247 3 2 . 11.22 . 'relative height' bmse001247 3 3 . 8.44 . 'relative height' bmse001247 3 4 . 11.02 . 'relative height' bmse001247 3 5 . 11.54 . 'relative height' bmse001247 3 6 . 12.08 . 'relative height' bmse001247 3 7 . 15.00 . 'relative height' bmse001247 3 8 . 12.83 . 'relative height' bmse001247 3 9 . 13.42 . 'relative height' bmse001247 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 . 1 121.5993 . . . . . . . . . . . bmse001247 3 2 . 1 80.9824 . . . . . . . . . . . bmse001247 3 3 . 1 71.8881 . . . . . . . . . . . bmse001247 3 4 . 1 62.2075 . . . . . . . . . . . bmse001247 3 5 . 1 56.6581 . . . . . . . . . . . bmse001247 3 6 . 1 50.1767 . . . . . . . . . . . bmse001247 3 7 . 1 41.7498 . . . . . . . . . . . bmse001247 3 8 . 1 31.5816 . . . . . . . . . . . bmse001247 3 9 . 1 30.4550 . . . . . . . . . . . bmse001247 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 bmse001247 _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 . . . . . . bmse001247 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 . . bmse001247 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 . . . bmse001247 4 2 . . . bmse001247 4 3 . . . bmse001247 4 4 . . . bmse001247 4 5 . . . bmse001247 4 6 . . . bmse001247 4 7 . . . bmse001247 4 8 . . . bmse001247 4 9 . . . bmse001247 4 10 . . . bmse001247 4 11 . . . bmse001247 4 12 . . . bmse001247 4 13 . . . bmse001247 4 14 . . . bmse001247 4 15 . . . bmse001247 4 16 . . . bmse001247 4 17 . . . bmse001247 4 18 . . . bmse001247 4 19 . . . bmse001247 4 20 . . . bmse001247 4 21 . . . bmse001247 4 22 . . . bmse001247 4 23 . . . bmse001247 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 . 12.81 . 'relative height' bmse001247 4 2 . 10.34 . 'relative height' bmse001247 4 3 . 10.87 . 'relative height' bmse001247 4 4 . -5.95 . 'relative height' bmse001247 4 5 . 10.10 . 'relative height' bmse001247 4 6 . 14.74 . 'relative height' bmse001247 4 7 . 15.00 . 'relative height' bmse001247 4 8 . -6.41 . 'relative height' bmse001247 4 9 . 13.61 . 'relative height' bmse001247 4 10 . -6.96 . 'relative height' bmse001247 4 11 . -6.42 . 'relative height' bmse001247 4 12 . -5.52 . 'relative height' bmse001247 4 13 . -6.18 . 'relative height' bmse001247 4 14 . -6.39 . 'relative height' bmse001247 4 15 . 13.58 . 'relative height' bmse001247 4 16 . -5.45 . 'relative height' bmse001247 4 17 . 13.87 . 'relative height' bmse001247 4 18 . -5.57 . 'relative height' bmse001247 4 19 . -6.43 . 'relative height' bmse001247 4 20 . 6.03 . 'relative height' bmse001247 4 21 . 4.98 . 'relative height' bmse001247 4 22 . 2.85 . 'relative height' bmse001247 4 23 . 3.97 . 'relative height' bmse001247 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 . 1 121.4680 . . . . . . . . . . . bmse001247 4 2 . 1 80.8531 . . . . . . . . . . . bmse001247 4 3 . 1 71.7589 . . . . . . . . . . . bmse001247 4 4 . 1 66.8766 . . . . . . . . . . . bmse001247 4 5 . 1 62.0775 . . . . . . . . . . . bmse001247 4 6 . 1 56.5288 . . . . . . . . . . . bmse001247 4 7 . 1 50.0474 . . . . . . . . . . . bmse001247 4 8 . 1 42.2874 . . . . . . . . . . . bmse001247 4 9 . 1 41.6204 . . . . . . . . . . . bmse001247 4 10 . 1 39.8067 . . . . . . . . . . . bmse001247 4 11 . 1 37.2353 . . . . . . . . . . . bmse001247 4 12 . 1 32.0755 . . . . . . . . . . . bmse001247 4 13 . 1 31.8719 . . . . . . . . . . . bmse001247 4 14 . 1 31.6335 . . . . . . . . . . . bmse001247 4 15 . 1 31.4522 . . . . . . . . . . . bmse001247 4 16 . 1 31.3956 . . . . . . . . . . . bmse001247 4 17 . 1 30.3258 . . . . . . . . . . . bmse001247 4 18 . 1 28.8154 . . . . . . . . . . . bmse001247 4 19 . 1 20.8951 . . . . . . . . . . . bmse001247 4 20 . 1 19.4641 . . . . . . . . . . . bmse001247 4 21 . 1 17.1881 . . . . . . . . . . . bmse001247 4 22 . 1 16.3384 . . . . . . . . . . . bmse001247 4 23 . 1 14.5783 . . . . . . . . . . . bmse001247 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 bmse001247 _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 . . . . . . bmse001247 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001247 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 . . bmse001247 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 . . . bmse001247 5 2 . . . bmse001247 5 3 . . . bmse001247 5 4 . . . bmse001247 5 5 . . . bmse001247 5 6 . . . bmse001247 5 7 . . . bmse001247 5 8 . . . bmse001247 5 9 . . . bmse001247 5 10 . . . bmse001247 5 11 . . . bmse001247 5 12 . . . bmse001247 5 13 . . . bmse001247 5 14 . . . bmse001247 5 15 . . . bmse001247 5 16 . . . bmse001247 5 17 . . . bmse001247 5 18 . . . bmse001247 5 19 . . . bmse001247 5 20 . . . bmse001247 5 21 . . . bmse001247 5 22 . . . bmse001247 5 23 . . . bmse001247 5 24 . . . bmse001247 5 25 . . . bmse001247 5 26 . . . bmse001247 5 27 . . . bmse001247 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 . 95605.40 . 'relative height' bmse001247 5 2 . 66410.81 . 'relative height' bmse001247 5 3 . 30363.26 . 'relative height' bmse001247 5 4 . 49668.65 . 'relative height' bmse001247 5 5 . 58679.82 . 'relative height' bmse001247 5 6 . 60571.79 . 'relative height' bmse001247 5 7 . 43849.39 . 'relative height' bmse001247 5 8 . 65538.49 . 'relative height' bmse001247 5 9 . 34497.89 . 'relative height' bmse001247 5 10 . 51211.86 . 'relative height' bmse001247 5 11 . 34190.03 . 'relative height' bmse001247 5 12 . 52745.18 . 'relative height' bmse001247 5 13 . 33178.41 . 'relative height' bmse001247 5 14 . 47224.84 . 'relative height' bmse001247 5 15 . 109403.85 . 'relative height' bmse001247 5 16 . 147189.52 . 'relative height' bmse001247 5 17 . 171050.07 . 'relative height' bmse001247 5 18 . 178377.86 . 'relative height' bmse001247 5 19 . 33909.63 . 'relative height' bmse001247 5 20 . 30263.71 . 'relative height' bmse001247 5 21 . 26878.46 . 'relative height' bmse001247 5 22 . 92251.81 . 'relative height' bmse001247 5 23 . 115566.23 . 'relative height' bmse001247 5 24 . 71142.53 . 'relative height' bmse001247 5 25 . 45533.83 . 'relative height' bmse001247 5 26 . 74035.03 . 'relative height' bmse001247 5 27 . 8285.20 . 'relative height' bmse001247 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 . 1 121.2575 . . . . . . . . . . . bmse001247 5 1 . 2 5.3361 . . . . . . . . . . . bmse001247 5 2 . 1 80.8384 . . . . . . . . . . . bmse001247 5 2 . 2 4.3949 . . . . . . . . . . . bmse001247 5 3 . 1 71.7789 . . . . . . . . . . . bmse001247 5 3 . 2 3.5144 . . . . . . . . . . . bmse001247 5 4 . 1 66.7613 . . . . . . . . . . . bmse001247 5 4 . 2 3.3701 . . . . . . . . . . . bmse001247 5 5 . 1 66.7613 . . . . . . . . . . . bmse001247 5 5 . 2 3.4612 . . . . . . . . . . . bmse001247 5 6 . 1 61.8832 . . . . . . . . . . . bmse001247 5 6 . 2 1.7762 . . . . . . . . . . . bmse001247 5 7 . 1 56.3102 . . . . . . . . . . . bmse001247 5 7 . 2 1.1010 . . . . . . . . . . . bmse001247 5 8 . 1 49.9753 . . . . . . . . . . . bmse001247 5 8 . 2 0.9480 . . . . . . . . . . . bmse001247 5 9 . 1 41.6461 . . . . . . . . . . . bmse001247 5 9 . 2 1.8626 . . . . . . . . . . . bmse001247 5 10 . 1 42.2327 . . . . . . . . . . . bmse001247 5 10 . 2 2.2817 . . . . . . . . . . . bmse001247 5 11 . 1 39.7691 . . . . . . . . . . . bmse001247 5 11 . 2 1.1675 . . . . . . . . . . . bmse001247 5 12 . 1 39.7691 . . . . . . . . . . . bmse001247 5 12 . 2 1.7196 . . . . . . . . . . . bmse001247 5 13 . 1 37.1882 . . . . . . . . . . . bmse001247 5 13 . 2 1.0610 . . . . . . . . . . . bmse001247 5 14 . 1 37.1882 . . . . . . . . . . . bmse001247 5 14 . 2 1.8227 . . . . . . . . . . . bmse001247 5 15 . 1 14.4085 . . . . . . . . . . . bmse001247 5 15 . 2 0.9703 . . . . . . . . . . . bmse001247 5 16 . 1 19.2114 . . . . . . . . . . . bmse001247 5 16 . 2 1.0246 . . . . . . . . . . . bmse001247 5 17 . 1 17.0981 . . . . . . . . . . . bmse001247 5 17 . 2 0.7865 . . . . . . . . . . . bmse001247 5 18 . 1 16.2016 . . . . . . . . . . . bmse001247 5 18 . 2 0.7865 . . . . . . . . . . . bmse001247 5 19 . 1 20.6842 . . . . . . . . . . . bmse001247 5 19 . 2 1.5127 . . . . . . . . . . . bmse001247 5 20 . 1 28.6890 . . . . . . . . . . . bmse001247 5 20 . 2 1.6092 . . . . . . . . . . . bmse001247 5 21 . 1 30.1618 . . . . . . . . . . . bmse001247 5 21 . 2 1.6001 . . . . . . . . . . . bmse001247 5 22 . 1 32.0249 . . . . . . . . . . . bmse001247 5 22 . 2 1.9828 . . . . . . . . . . . bmse001247 5 23 . 1 31.8846 . . . . . . . . . . . bmse001247 5 23 . 2 1.9653 . . . . . . . . . . . bmse001247 5 24 . 1 31.4286 . . . . . . . . . . . bmse001247 5 24 . 2 1.8278 . . . . . . . . . . . bmse001247 5 25 . 1 31.6917 . . . . . . . . . . . bmse001247 5 25 . 2 1.5023 . . . . . . . . . . . bmse001247 5 26 . 1 31.3409 . . . . . . . . . . . bmse001247 5 26 . 2 1.5928 . . . . . . . . . . . bmse001247 5 27 . 1 32.1882 . . . . . . . . . . . bmse001247 5 27 . 2 1.2786 . . . . . . . . . . . bmse001247 5 stop_ save_