######################### # 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 bmse001262 _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 . . . . . . bmse001262 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 . . bmse001262 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 . . . bmse001262 1 2 . . . bmse001262 1 3 . . . bmse001262 1 4 . . . bmse001262 1 5 . . . bmse001262 1 6 . . . bmse001262 1 7 . . . bmse001262 1 8 . . . bmse001262 1 9 . . . bmse001262 1 10 . . . bmse001262 1 11 . . . bmse001262 1 12 . . . bmse001262 1 13 . . . bmse001262 1 14 . . . bmse001262 1 15 . . . bmse001262 1 16 . . . bmse001262 1 17 . . . bmse001262 1 18 . . . bmse001262 1 19 . . . bmse001262 1 20 . . . bmse001262 1 21 . . . bmse001262 1 22 . . . bmse001262 1 23 . . . bmse001262 1 24 . . . bmse001262 1 25 . . . bmse001262 1 26 . . . bmse001262 1 27 . . . bmse001262 1 28 . . . bmse001262 1 29 . . . bmse001262 1 30 . . . bmse001262 1 31 . . . bmse001262 1 32 . . . bmse001262 1 33 . . . bmse001262 1 34 . . . bmse001262 1 35 . . . bmse001262 1 36 . . . bmse001262 1 37 . . . bmse001262 1 38 . . . bmse001262 1 39 . . . bmse001262 1 40 . . . bmse001262 1 41 . . . bmse001262 1 42 . . . bmse001262 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.23 . 'relative height' bmse001262 1 2 . 1.76 . 'relative height' bmse001262 1 3 . 0.58 . 'relative height' bmse001262 1 4 . 0.69 . 'relative height' bmse001262 1 5 . 2.06 . 'relative height' bmse001262 1 6 . 0.20 . 'relative height' bmse001262 1 7 . 0.32 . 'relative height' bmse001262 1 8 . 2.56 . 'relative height' bmse001262 1 9 . 0.73 . 'relative height' bmse001262 1 10 . 0.76 . 'relative height' bmse001262 1 11 . 2.20 . 'relative height' bmse001262 1 12 . 0.19 . 'relative height' bmse001262 1 13 . 0.20 . 'relative height' bmse001262 1 14 . 0.41 . 'relative height' bmse001262 1 15 . 0.21 . 'relative height' bmse001262 1 16 . 0.22 . 'relative height' bmse001262 1 17 . 0.61 . 'relative height' bmse001262 1 18 . 0.63 . 'relative height' bmse001262 1 19 . 0.23 . 'relative height' bmse001262 1 20 . 0.23 . 'relative height' bmse001262 1 21 . 0.45 . 'relative height' bmse001262 1 22 . 0.23 . 'relative height' bmse001262 1 23 . 0.25 . 'relative height' bmse001262 1 24 . 0.63 . 'relative height' bmse001262 1 25 . 0.73 . 'relative height' bmse001262 1 26 . 0.31 . 'relative height' bmse001262 1 27 . 0.35 . 'relative height' bmse001262 1 28 . 0.69 . 'relative height' bmse001262 1 29 . 0.51 . 'relative height' bmse001262 1 30 . 0.53 . 'relative height' bmse001262 1 31 . 0.26 . 'relative height' bmse001262 1 32 . 0.22 . 'relative height' bmse001262 1 33 . 0.57 . 'relative height' bmse001262 1 34 . 0.87 . 'relative height' bmse001262 1 35 . 0.97 . 'relative height' bmse001262 1 36 . 0.50 . 'relative height' bmse001262 1 37 . 0.15 . 'relative height' bmse001262 1 38 . 0.17 . 'relative height' bmse001262 1 39 . 0.16 . 'relative height' bmse001262 1 40 . 15.00 . 'relative height' bmse001262 1 41 . 1.62 . 'relative height' bmse001262 1 42 . 1.59 . 'relative height' bmse001262 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 7.1185 . . . . . . . . . . . bmse001262 1 2 . 1 7.1130 . . . . . . . . . . . bmse001262 1 3 . 1 7.1090 . . . . . . . . . . . bmse001262 1 4 . 1 7.0997 . . . . . . . . . . . bmse001262 1 5 . 1 7.0957 . . . . . . . . . . . bmse001262 1 6 . 1 7.0898 . . . . . . . . . . . bmse001262 1 7 . 1 6.8549 . . . . . . . . . . . bmse001262 1 8 . 1 6.8491 . . . . . . . . . . . bmse001262 1 9 . 1 6.8448 . . . . . . . . . . . bmse001262 1 10 . 1 6.8359 . . . . . . . . . . . bmse001262 1 11 . 1 6.8318 . . . . . . . . . . . bmse001262 1 12 . 1 6.8257 . . . . . . . . . . . bmse001262 1 13 . 1 5.9905 . . . . . . . . . . . bmse001262 1 14 . 1 5.9772 . . . . . . . . . . . bmse001262 1 15 . 1 5.9702 . . . . . . . . . . . bmse001262 1 16 . 1 5.9638 . . . . . . . . . . . bmse001262 1 17 . 1 5.9568 . . . . . . . . . . . bmse001262 1 18 . 1 5.9434 . . . . . . . . . . . bmse001262 1 19 . 1 5.9364 . . . . . . . . . . . bmse001262 1 20 . 1 5.9299 . . . . . . . . . . . bmse001262 1 21 . 1 5.9230 . . . . . . . . . . . bmse001262 1 22 . 1 5.9097 . . . . . . . . . . . bmse001262 1 23 . 1 5.0775 . . . . . . . . . . . bmse001262 1 24 . 1 5.0739 . . . . . . . . . . . bmse001262 1 25 . 1 5.0704 . . . . . . . . . . . bmse001262 1 26 . 1 5.0672 . . . . . . . . . . . bmse001262 1 27 . 1 5.0552 . . . . . . . . . . . bmse001262 1 28 . 1 5.0526 . . . . . . . . . . . bmse001262 1 29 . 1 5.0502 . . . . . . . . . . . bmse001262 1 30 . 1 5.0491 . . . . . . . . . . . bmse001262 1 31 . 1 5.0463 . . . . . . . . . . . bmse001262 1 32 . 1 5.0437 . . . . . . . . . . . bmse001262 1 33 . 1 5.0399 . . . . . . . . . . . bmse001262 1 34 . 1 5.0364 . . . . . . . . . . . bmse001262 1 35 . 1 5.0327 . . . . . . . . . . . bmse001262 1 36 . 1 5.0300 . . . . . . . . . . . bmse001262 1 37 . 1 5.0261 . . . . . . . . . . . bmse001262 1 38 . 1 3.8142 . . . . . . . . . . . bmse001262 1 39 . 1 3.7972 . . . . . . . . . . . bmse001262 1 40 . 1 3.7880 . . . . . . . . . . . bmse001262 1 41 . 1 3.3361 . . . . . . . . . . . bmse001262 1 42 . 1 3.3228 . . . . . . . . . . . bmse001262 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 bmse001262 _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 . . . . . . bmse001262 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 . . bmse001262 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 . . . bmse001262 2 2 . . . bmse001262 2 3 . . . bmse001262 2 4 . . . bmse001262 2 5 . . . bmse001262 2 6 . . . bmse001262 2 7 . . . bmse001262 2 8 . . . bmse001262 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 . 1.27 . 'relative height' bmse001262 2 2 . 2.68 . 'relative height' bmse001262 2 3 . 1.47 . 'relative height' bmse001262 2 4 . 6.52 . 'relative height' bmse001262 2 5 . 3.44 . 'relative height' bmse001262 2 6 . 6.13 . 'relative height' bmse001262 2 7 . 3.36 . 'relative height' bmse001262 2 8 . 3.87 . 'relative height' bmse001262 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 . 1 157.9262 . . . . . . . . . . . bmse001262 2 2 . 1 137.8726 . . . . . . . . . . . bmse001262 2 3 . 1 132.0669 . . . . . . . . . . . bmse001262 2 4 . 1 129.4863 . . . . . . . . . . . bmse001262 2 5 . 1 115.4122 . . . . . . . . . . . bmse001262 2 6 . 1 113.7905 . . . . . . . . . . . bmse001262 2 7 . 1 55.2531 . . . . . . . . . . . bmse001262 2 8 . 1 39.3206 . . . . . . . . . . . bmse001262 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 . . . . 10 157.9262 1 . 1 1 1 BMET001262 C10 . . . bmse001262 2 2 1 . . . . 3 137.8726 1 . 1 1 1 BMET001262 C3 . . . bmse001262 2 3 1 . . . . 9 132.0669 1 . 1 1 1 BMET001262 C9 . . . bmse001262 2 4 1 . . . . 5 129.4863 1 . 1 1 1 BMET001262 C5 . . . bmse001262 2 5 1 . . . . 1 115.4122 1 . 1 1 1 BMET001262 C1 . . . bmse001262 2 6 1 . . . . 7 113.7905 1 . 1 1 1 BMET001262 C7 . . . bmse001262 2 7 1 . . . . 2 55.2531 1 . 1 1 1 BMET001262 C2 . . . bmse001262 2 8 1 . . . . 4 39.3206 1 . 1 1 1 BMET001262 C4 . . . bmse001262 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 bmse001262 _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 . . . . . . bmse001262 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 . . bmse001262 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 . . . bmse001262 3 2 . . . bmse001262 3 3 . . . bmse001262 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 . 3.85 . 'relative height' bmse001262 3 2 . 14.89 . 'relative height' bmse001262 3 3 . 15.00 . 'relative height' bmse001262 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 . 1 137.8618 . . . . . . . . . . . bmse001262 3 2 . 1 129.4758 . . . . . . . . . . . bmse001262 3 3 . 1 113.7808 . . . . . . . . . . . bmse001262 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 bmse001262 _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 . . . . . . bmse001262 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 . . bmse001262 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 . . . bmse001262 4 2 . . . bmse001262 4 3 . . . bmse001262 4 4 . . . bmse001262 4 5 . . . bmse001262 4 6 . . . bmse001262 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 . 2.00 . 'relative height' bmse001262 4 2 . 15.00 . 'relative height' bmse001262 4 3 . -4.29 . 'relative height' bmse001262 4 4 . 12.66 . 'relative height' bmse001262 4 5 . 9.63 . 'relative height' bmse001262 4 6 . -8.21 . 'relative height' bmse001262 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 . 1 137.8498 . . . . . . . . . . . bmse001262 4 2 . 1 129.4627 . . . . . . . . . . . bmse001262 4 3 . 1 115.3913 . . . . . . . . . . . bmse001262 4 4 . 1 113.7664 . . . . . . . . . . . bmse001262 4 5 . 1 55.2318 . . . . . . . . . . . bmse001262 4 6 . 1 39.2972 . . . . . . . . . . . bmse001262 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 bmse001262 _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 . . . . . . bmse001262 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001262 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 . . bmse001262 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 . . . bmse001262 5 2 . . . bmse001262 5 3 . . . bmse001262 5 4 . . . bmse001262 5 5 . . . bmse001262 5 6 . . . bmse001262 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 . 26262.54 . 'relative height' bmse001262 5 2 . 267887.56 . 'relative height' bmse001262 5 3 . 254637.77 . 'relative height' bmse001262 5 4 . 89847.57 . 'relative height' bmse001262 5 5 . 456613.97 . 'relative height' bmse001262 5 6 . 150177.99 . 'relative height' bmse001262 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 . 1 137.9060 . . . . . . . . . . . bmse001262 5 1 . 2 5.9435 . . . . . . . . . . . bmse001262 5 2 . 1 129.5796 . . . . . . . . . . . bmse001262 5 2 . 2 7.0990 . . . . . . . . . . . bmse001262 5 3 . 1 113.7942 . . . . . . . . . . . bmse001262 5 3 . 2 6.8309 . . . . . . . . . . . bmse001262 5 4 . 1 115.5288 . . . . . . . . . . . bmse001262 5 4 . 2 5.0415 . . . . . . . . . . . bmse001262 5 5 . 1 55.3158 . . . . . . . . . . . bmse001262 5 5 . 2 3.7831 . . . . . . . . . . . bmse001262 5 6 . 1 39.4401 . . . . . . . . . . . bmse001262 5 6 . 2 3.3274 . . . . . . . . . . . bmse001262 5 stop_ save_