######################### # 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 bmse001217 _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 . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 1 2 . . . bmse001217 1 3 . . . bmse001217 1 4 . . . bmse001217 1 5 . . . bmse001217 1 6 . . . bmse001217 1 7 . . . bmse001217 1 8 . . . bmse001217 1 9 . . . bmse001217 1 10 . . . bmse001217 1 11 . . . bmse001217 1 12 . . . bmse001217 1 13 . . . bmse001217 1 14 . . . bmse001217 1 15 . . . bmse001217 1 16 . . . bmse001217 1 17 . . . bmse001217 1 18 . . . bmse001217 1 19 . . . bmse001217 1 20 . . . bmse001217 1 21 . . . bmse001217 1 22 . . . bmse001217 1 23 . . . bmse001217 1 24 . . . bmse001217 1 25 . . . bmse001217 1 26 . . . bmse001217 1 27 . . . bmse001217 1 28 . . . bmse001217 1 29 . . . bmse001217 1 30 . . . bmse001217 1 31 . . . bmse001217 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 . 4.57 . 'relative height' bmse001217 1 2 . 0.56 . 'relative height' bmse001217 1 3 . 2.07 . 'relative height' bmse001217 1 4 . 2.12 . 'relative height' bmse001217 1 5 . 0.59 . 'relative height' bmse001217 1 6 . 0.61 . 'relative height' bmse001217 1 7 . 0.75 . 'relative height' bmse001217 1 8 . 1.20 . 'relative height' bmse001217 1 9 . 1.24 . 'relative height' bmse001217 1 10 . 0.80 . 'relative height' bmse001217 1 11 . 0.66 . 'relative height' bmse001217 1 12 . 1.15 . 'relative height' bmse001217 1 13 . 2.75 . 'relative height' bmse001217 1 14 . 1.72 . 'relative height' bmse001217 1 15 . 1.31 . 'relative height' bmse001217 1 16 . 1.27 . 'relative height' bmse001217 1 17 . 0.89 . 'relative height' bmse001217 1 18 . 0.89 . 'relative height' bmse001217 1 19 . 1.01 . 'relative height' bmse001217 1 20 . 1.08 . 'relative height' bmse001217 1 21 . 1.24 . 'relative height' bmse001217 1 22 . 1.16 . 'relative height' bmse001217 1 23 . 0.84 . 'relative height' bmse001217 1 24 . 0.82 . 'relative height' bmse001217 1 25 . 0.84 . 'relative height' bmse001217 1 26 . 0.76 . 'relative height' bmse001217 1 27 . 0.75 . 'relative height' bmse001217 1 28 . 15.00 . 'relative height' bmse001217 1 29 . 7.74 . 'relative height' bmse001217 1 30 . 7.75 . 'relative height' bmse001217 1 31 . 0.18 . 'relative height' bmse001217 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 6.1206 . . . . . . . . . . . bmse001217 1 2 . 1 4.1366 . . . . . . . . . . . bmse001217 1 3 . 1 4.1223 . . . . . . . . . . . bmse001217 1 4 . 1 4.1081 . . . . . . . . . . . bmse001217 1 5 . 1 4.0941 . . . . . . . . . . . bmse001217 1 6 . 1 3.9339 . . . . . . . . . . . bmse001217 1 7 . 1 3.9203 . . . . . . . . . . . bmse001217 1 8 . 1 3.9144 . . . . . . . . . . . bmse001217 1 9 . 1 3.9011 . . . . . . . . . . . bmse001217 1 10 . 1 3.8945 . . . . . . . . . . . bmse001217 1 11 . 1 3.8810 . . . . . . . . . . . bmse001217 1 12 . 1 3.1415 . . . . . . . . . . . bmse001217 1 13 . 1 3.1223 . . . . . . . . . . . bmse001217 1 14 . 1 3.1032 . . . . . . . . . . . bmse001217 1 15 . 1 3.0428 . . . . . . . . . . . bmse001217 1 16 . 1 3.0392 . . . . . . . . . . . bmse001217 1 17 . 1 3.0235 . . . . . . . . . . . bmse001217 1 18 . 1 3.0197 . . . . . . . . . . . bmse001217 1 19 . 1 2.8171 . . . . . . . . . . . bmse001217 1 20 . 1 2.8037 . . . . . . . . . . . bmse001217 1 21 . 1 2.7806 . . . . . . . . . . . bmse001217 1 22 . 1 2.7673 . . . . . . . . . . . bmse001217 1 23 . 1 2.3491 . . . . . . . . . . . bmse001217 1 24 . 1 2.3469 . . . . . . . . . . . bmse001217 1 25 . 1 2.3286 . . . . . . . . . . . bmse001217 1 26 . 1 2.3127 . . . . . . . . . . . bmse001217 1 27 . 1 2.2923 . . . . . . . . . . . bmse001217 1 28 . 1 1.6684 . . . . . . . . . . . bmse001217 1 29 . 1 1.5302 . . . . . . . . . . . bmse001217 1 30 . 1 1.5159 . . . . . . . . . . . bmse001217 1 31 . 1 1.4822 . . . . . . . . . . . bmse001217 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 bmse001217 _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 . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 2 2 . . . bmse001217 2 3 . . . bmse001217 2 4 . . . bmse001217 2 5 . . . bmse001217 2 6 . . . bmse001217 2 7 . . . bmse001217 2 8 . . . bmse001217 2 9 . . . bmse001217 2 10 . . . bmse001217 2 11 . . . bmse001217 2 12 . . . bmse001217 2 13 . . . bmse001217 2 14 . . . bmse001217 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 . 1.74 . 'relative height' bmse001217 2 2 . 7.70 . 'relative height' bmse001217 2 3 . 5.35 . 'relative height' bmse001217 2 4 . 3.83 . 'relative height' bmse001217 2 5 . 10.20 . 'relative height' bmse001217 2 6 . 10.71 . 'relative height' bmse001217 2 7 . 11.87 . 'relative height' bmse001217 2 8 . 11.59 . 'relative height' bmse001217 2 9 . 13.82 . 'relative height' bmse001217 2 10 . 11.14 . 'relative height' bmse001217 2 11 . 5.32 . 'relative height' bmse001217 2 12 . 11.37 . 'relative height' bmse001217 2 13 . 13.28 . 'relative height' bmse001217 2 14 . 15.00 . 'relative height' bmse001217 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 . 1 183.8322 . . . . . . . . . . . bmse001217 2 2 . 1 174.1746 . . . . . . . . . . . bmse001217 2 3 . 1 170.4417 . . . . . . . . . . . bmse001217 2 4 . 1 88.9560 . . . . . . . . . . . bmse001217 2 5 . 1 87.1188 . . . . . . . . . . . bmse001217 2 6 . 1 77.4481 . . . . . . . . . . . bmse001217 2 7 . 1 74.1511 . . . . . . . . . . . bmse001217 2 8 . 1 71.7912 . . . . . . . . . . . bmse001217 2 9 . 1 51.7221 . . . . . . . . . . . bmse001217 2 10 . 1 49.4206 . . . . . . . . . . . bmse001217 2 11 . 1 42.2141 . . . . . . . . . . . bmse001217 2 12 . 1 41.7201 . . . . . . . . . . . bmse001217 2 13 . 1 20.9167 . . . . . . . . . . . bmse001217 2 14 . 1 20.2312 . . . . . . . . . . . bmse001217 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 . . . . 5 183.8322 1 . 1 1 1 BMET001217 C5 . . . bmse001217 2 2 1 . . . . 11 174.1746 1 . 1 1 1 BMET001217 C11 . . . bmse001217 2 3 1 . . . . 12 170.4417 1 . 1 1 1 BMET001217 C12 . . . bmse001217 2 4 1 . . . . 7 88.9560 1 . 1 1 1 BMET001217 C7 . . . bmse001217 2 5 1 . . . . 14 87.1188 1 . 1 1 1 BMET001217 C14 . . . bmse001217 2 6 1 . . . . 13 77.4481 1 . 1 1 1 BMET001217 C13 . . . bmse001217 2 7 1 . . . . 9 74.1511 1 . 1 1 1 BMET001217 C9 . . . bmse001217 2 8 1 . . . . 6 71.7912 1 . 1 1 1 BMET001217 C6 . . . bmse001217 2 9 1 . . . . 4 51.7221 1 . 1 1 1 BMET001217 C4 . . . bmse001217 2 10 1 . . . . 10 49.4206 1 . 1 1 1 BMET001217 C10 . . . bmse001217 2 11 1 . . . . 3 42.2141 1 . 1 1 1 BMET001217 C3 . . . bmse001217 2 12 1 . . . . 8 41.7201 1 . 1 1 1 BMET001217 C8 . . . bmse001217 2 13 1 . . . . 2 20.9167 1 . 1 1 1 BMET001217 C2 . . . bmse001217 2 14 1 . . . . 1 20.2312 1 . 1 1 1 BMET001217 C1 . . . bmse001217 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 bmse001217 _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 . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 3 2 . . . bmse001217 3 3 . . . bmse001217 3 4 . . . bmse001217 3 5 . . . bmse001217 3 6 . . . bmse001217 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 . 10.70 . 'relative height' bmse001217 3 2 . 13.14 . 'relative height' bmse001217 3 3 . 12.36 . 'relative height' bmse001217 3 4 . 15.00 . 'relative height' bmse001217 3 5 . 13.19 . 'relative height' bmse001217 3 6 . 12.69 . 'relative height' bmse001217 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 77.4311 . . . . . . . . . . . bmse001217 3 2 . 1 74.1340 . . . . . . . . . . . bmse001217 3 3 . 1 71.7743 . . . . . . . . . . . bmse001217 3 4 . 1 51.7040 . . . . . . . . . . . bmse001217 3 5 . 1 49.4027 . . . . . . . . . . . bmse001217 3 6 . 1 41.7008 . . . . . . . . . . . bmse001217 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 bmse001217 _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 . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 4 2 . . . bmse001217 4 3 . . . bmse001217 4 4 . . . bmse001217 4 5 . . . bmse001217 4 6 . . . bmse001217 4 7 . . . bmse001217 4 8 . . . bmse001217 4 9 . . . bmse001217 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 . 6.82 . 'relative height' bmse001217 4 2 . 8.14 . 'relative height' bmse001217 4 3 . 8.88 . 'relative height' bmse001217 4 4 . 12.04 . 'relative height' bmse001217 4 5 . 8.28 . 'relative height' bmse001217 4 6 . -3.52 . 'relative height' bmse001217 4 7 . 8.98 . 'relative height' bmse001217 4 8 . 10.33 . 'relative height' bmse001217 4 9 . 15.00 . 'relative height' bmse001217 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 77.4240 . . . . . . . . . . . bmse001217 4 2 . 1 74.1279 . . . . . . . . . . . bmse001217 4 3 . 1 71.7669 . . . . . . . . . . . bmse001217 4 4 . 1 51.6981 . . . . . . . . . . . bmse001217 4 5 . 1 49.3978 . . . . . . . . . . . bmse001217 4 6 . 1 42.1840 . . . . . . . . . . . bmse001217 4 7 . 1 41.6960 . . . . . . . . . . . bmse001217 4 8 . 1 20.8952 . . . . . . . . . . . bmse001217 4 9 . 1 20.2052 . . . . . . . . . . . bmse001217 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 bmse001217 _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' . . 165.00 ppm . . . . . . bmse001217 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001217 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 . . bmse001217 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 . . . bmse001217 5 2 . . . bmse001217 5 3 . . . bmse001217 5 4 . . . bmse001217 5 5 . . . bmse001217 5 6 . . . bmse001217 5 7 . . . bmse001217 5 8 . . . bmse001217 5 9 . . . bmse001217 5 10 . . . bmse001217 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 . 146450.39 . 'relative height' bmse001217 5 2 . 114789.36 . 'relative height' bmse001217 5 3 . 108642.43 . 'relative height' bmse001217 5 4 . 141485.74 . 'relative height' bmse001217 5 5 . 213080.47 . 'relative height' bmse001217 5 6 . 109725.68 . 'relative height' bmse001217 5 7 . 62979.92 . 'relative height' bmse001217 5 8 . 65195.08 . 'relative height' bmse001217 5 9 . 352669.35 . 'relative height' bmse001217 5 10 . 251262.94 . 'relative height' bmse001217 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 77.3380 . . . . . . . . . . . bmse001217 5 1 . 2 6.1141 . . . . . . . . . . . bmse001217 5 2 . 1 74.0862 . . . . . . . . . . . bmse001217 5 2 . 2 3.1250 . . . . . . . . . . . bmse001217 5 3 . 1 71.7115 . . . . . . . . . . . bmse001217 5 3 . 2 3.9175 . . . . . . . . . . . bmse001217 5 4 . 1 51.6109 . . . . . . . . . . . bmse001217 5 4 . 2 4.1162 . . . . . . . . . . . bmse001217 5 5 . 1 49.3512 . . . . . . . . . . . bmse001217 5 5 . 2 4.8391 . . . . . . . . . . . bmse001217 5 6 . 1 41.6511 . . . . . . . . . . . bmse001217 5 6 . 2 3.0296 . . . . . . . . . . . bmse001217 5 7 . 1 42.1624 . . . . . . . . . . . bmse001217 5 7 . 2 2.7937 . . . . . . . . . . . bmse001217 5 8 . 1 42.1783 . . . . . . . . . . . bmse001217 5 8 . 2 2.3188 . . . . . . . . . . . bmse001217 5 9 . 1 20.9049 . . . . . . . . . . . bmse001217 5 9 . 2 1.6728 . . . . . . . . . . . bmse001217 5 10 . 1 20.2684 . . . . . . . . . . . bmse001217 5 10 . 2 1.5292 . . . . . . . . . . . bmse001217 5 stop_ save_