######################### # 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 bmse001210 _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 . . . . . . bmse001210 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 . . bmse001210 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 . . . bmse001210 1 2 . . . bmse001210 1 3 . . . bmse001210 1 4 . . . bmse001210 1 5 . . . bmse001210 1 6 . . . bmse001210 1 7 . . . bmse001210 1 8 . . . bmse001210 1 9 . . . bmse001210 1 10 . . . bmse001210 1 11 . . . bmse001210 1 12 . . . bmse001210 1 13 . . . bmse001210 1 14 . . . bmse001210 1 15 . . . bmse001210 1 16 . . . bmse001210 1 17 . . . bmse001210 1 18 . . . bmse001210 1 19 . . . bmse001210 1 20 . . . bmse001210 1 21 . . . bmse001210 1 22 . . . bmse001210 1 23 . . . bmse001210 1 24 . . . bmse001210 1 25 . . . bmse001210 1 26 . . . bmse001210 1 27 . . . bmse001210 1 28 . . . bmse001210 1 29 . . . bmse001210 1 30 . . . bmse001210 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 . 5.39 . 'relative height' bmse001210 1 2 . 11.10 . 'relative height' bmse001210 1 3 . 10.17 . 'relative height' bmse001210 1 4 . 4.97 . 'relative height' bmse001210 1 5 . 2.22 . 'relative height' bmse001210 1 6 . 3.41 . 'relative height' bmse001210 1 7 . 12.60 . 'relative height' bmse001210 1 8 . 12.59 . 'relative height' bmse001210 1 9 . 3.42 . 'relative height' bmse001210 1 10 . 15.00 . 'relative height' bmse001210 1 11 . 13.03 . 'relative height' bmse001210 1 12 . 6.51 . 'relative height' bmse001210 1 13 . 2.50 . 'relative height' bmse001210 1 14 . 5.41 . 'relative height' bmse001210 1 15 . 9.34 . 'relative height' bmse001210 1 16 . 2.08 . 'relative height' bmse001210 1 17 . 2.34 . 'relative height' bmse001210 1 18 . 0.88 . 'relative height' bmse001210 1 19 . 1.95 . 'relative height' bmse001210 1 20 . 1.92 . 'relative height' bmse001210 1 21 . 0.86 . 'relative height' bmse001210 1 22 . 5.45 . 'relative height' bmse001210 1 23 . 11.57 . 'relative height' bmse001210 1 24 . 1.24 . 'relative height' bmse001210 1 25 . 2.17 . 'relative height' bmse001210 1 26 . 1.24 . 'relative height' bmse001210 1 27 . 5.37 . 'relative height' bmse001210 1 28 . 0.88 . 'relative height' bmse001210 1 29 . 2.86 . 'relative height' bmse001210 1 30 . 2.70 . 'relative height' bmse001210 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 7.4868 . . . . . . . . . . . bmse001210 1 2 . 1 7.4708 . . . . . . . . . . . bmse001210 1 3 . 1 7.4560 . . . . . . . . . . . bmse001210 1 4 . 1 7.4509 . . . . . . . . . . . bmse001210 1 5 . 1 7.4463 . . . . . . . . . . . bmse001210 1 6 . 1 7.4375 . . . . . . . . . . . bmse001210 1 7 . 1 7.4330 . . . . . . . . . . . bmse001210 1 8 . 1 7.4168 . . . . . . . . . . . bmse001210 1 9 . 1 7.4122 . . . . . . . . . . . bmse001210 1 10 . 1 7.3976 . . . . . . . . . . . bmse001210 1 11 . 1 7.3825 . . . . . . . . . . . bmse001210 1 12 . 1 7.3682 . . . . . . . . . . . bmse001210 1 13 . 1 7.3537 . . . . . . . . . . . bmse001210 1 14 . 1 5.5329 . . . . . . . . . . . bmse001210 1 15 . 1 3.3584 . . . . . . . . . . . bmse001210 1 16 . 1 3.2979 . . . . . . . . . . . bmse001210 1 17 . 1 3.2757 . . . . . . . . . . . bmse001210 1 18 . 1 3.0644 . . . . . . . . . . . bmse001210 1 19 . 1 3.0436 . . . . . . . . . . . bmse001210 1 20 . 1 3.0193 . . . . . . . . . . . bmse001210 1 21 . 1 2.9985 . . . . . . . . . . . bmse001210 1 22 . 1 2.9268 . . . . . . . . . . . bmse001210 1 23 . 1 2.6802 . . . . . . . . . . . bmse001210 1 24 . 1 2.4070 . . . . . . . . . . . bmse001210 1 25 . 1 2.3860 . . . . . . . . . . . bmse001210 1 26 . 1 2.3596 . . . . . . . . . . . bmse001210 1 27 . 1 2.2388 . . . . . . . . . . . bmse001210 1 28 . 1 2.0869 . . . . . . . . . . . bmse001210 1 29 . 1 1.6951 . . . . . . . . . . . bmse001210 1 30 . 1 1.6680 . . . . . . . . . . . bmse001210 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 bmse001210 _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 . . . . . . bmse001210 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 . . bmse001210 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 . . . bmse001210 2 2 . . . bmse001210 2 3 . . . bmse001210 2 4 . . . bmse001210 2 5 . . . bmse001210 2 6 . . . bmse001210 2 7 . . . bmse001210 2 8 . . . bmse001210 2 9 . . . bmse001210 2 10 . . . bmse001210 2 11 . . . bmse001210 2 12 . . . bmse001210 2 13 . . . bmse001210 2 14 . . . bmse001210 2 15 . . . bmse001210 2 16 . . . bmse001210 2 17 . . . bmse001210 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 . 0.55 . 'relative height' bmse001210 2 2 . 0.38 . 'relative height' bmse001210 2 3 . 0.67 . 'relative height' bmse001210 2 4 . 0.48 . 'relative height' bmse001210 2 5 . 1.79 . 'relative height' bmse001210 2 6 . 1.69 . 'relative height' bmse001210 2 7 . 1.67 . 'relative height' bmse001210 2 8 . 0.76 . 'relative height' bmse001210 2 9 . 1.43 . 'relative height' bmse001210 2 10 . 0.72 . 'relative height' bmse001210 2 11 . 0.70 . 'relative height' bmse001210 2 12 . 0.32 . 'relative height' bmse001210 2 13 . 0.66 . 'relative height' bmse001210 2 14 . 0.14 . 'relative height' bmse001210 2 15 . 0.29 . 'relative height' bmse001210 2 16 . 0.15 . 'relative height' bmse001210 2 17 . 0.59 . 'relative height' bmse001210 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 . 1 171.9370 . . . . . . . . . . . bmse001210 2 2 . 1 146.8346 . . . . . . . . . . . bmse001210 2 3 . 1 139.4454 . . . . . . . . . . . bmse001210 2 4 . 1 131.3038 . . . . . . . . . . . bmse001210 2 5 . 1 128.7164 . . . . . . . . . . . bmse001210 2 6 . 1 127.9266 . . . . . . . . . . . bmse001210 2 7 . 1 127.7053 . . . . . . . . . . . bmse001210 2 8 . 1 127.1216 . . . . . . . . . . . bmse001210 2 9 . 1 126.4560 . . . . . . . . . . . bmse001210 2 10 . 1 67.7639 . . . . . . . . . . . bmse001210 2 11 . 1 59.0075 . . . . . . . . . . . bmse001210 2 12 . 1 54.3900 . . . . . . . . . . . bmse001210 2 13 . 1 48.3068 . . . . . . . . . . . bmse001210 2 14 . 1 38.4337 . . . . . . . . . . . bmse001210 2 15 . 1 37.9920 . . . . . . . . . . . bmse001210 2 16 . 1 36.5327 . . . . . . . . . . . bmse001210 2 17 . 1 34.7515 . . . . . . . . . . . bmse001210 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 . . . . 17 171.9370 1 . 1 1 1 BMET001210 C17 . . . bmse001210 2 2 1 . . . . 26 146.8346 1 . 1 1 1 BMET001210 C26 . . . bmse001210 2 3 1 . . . . 15 139.4454 1 . 1 1 1 BMET001210 C15 . . . bmse001210 2 4 1 . . . . 14 131.3038 1 . 1 1 1 BMET001210 C14 . . . bmse001210 2 10 1 . . . . 6 67.7639 1 . 1 1 1 BMET001210 C6 . . . bmse001210 2 11 1 . . . . 13 59.0075 1 . 1 1 1 BMET001210 C13 . . . bmse001210 2 12 1 . . . . 11 54.3900 1 . 1 1 1 BMET001210 C11 . . . bmse001210 2 13 1 . . . . 9 48.3068 1 . 1 1 1 BMET001210 C9 . . . bmse001210 2 14 1 . . . . 31 38.4337 1 . 1 1 1 BMET001210 C31 . . . bmse001210 2 15 1 . . . . 12 37.9920 1 . 1 1 1 BMET001210 C12 . . . bmse001210 2 16 1 . . . . 32 36.5327 1 . 1 1 1 BMET001210 C32 . . . bmse001210 2 17 1 . . . . 7 34.7515 1 . 1 1 1 BMET001210 C7 . . . bmse001210 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 bmse001210 _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 . . . . . . bmse001210 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 . . bmse001210 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 . . . bmse001210 3 2 . . . bmse001210 3 3 . . . bmse001210 3 4 . . . bmse001210 3 5 . . . bmse001210 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 . 14.84 . 'relative height' bmse001210 3 2 . 11.93 . 'relative height' bmse001210 3 3 . 15.00 . 'relative height' bmse001210 3 4 . 7.05 . 'relative height' bmse001210 3 5 . 12.63 . 'relative height' bmse001210 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 . 1 128.7179 . . . . . . . . . . . bmse001210 3 2 . 1 127.9258 . . . . . . . . . . . bmse001210 3 3 . 1 127.7053 . . . . . . . . . . . bmse001210 3 4 . 1 127.1220 . . . . . . . . . . . bmse001210 3 5 . 1 126.4580 . . . . . . . . . . . bmse001210 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 bmse001210 _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 . . . . . . bmse001210 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 . . bmse001210 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 . . . bmse001210 4 2 . . . bmse001210 4 3 . . . bmse001210 4 4 . . . bmse001210 4 5 . . . bmse001210 4 6 . . . bmse001210 4 7 . . . bmse001210 4 8 . . . bmse001210 4 9 . . . bmse001210 4 10 . . . bmse001210 4 11 . . . bmse001210 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 . 14.92 . 'relative height' bmse001210 4 2 . 11.80 . 'relative height' bmse001210 4 3 . 15.00 . 'relative height' bmse001210 4 4 . 6.98 . 'relative height' bmse001210 4 5 . 12.55 . 'relative height' bmse001210 4 6 . -2.99 . 'relative height' bmse001210 4 7 . -6.71 . 'relative height' bmse001210 4 8 . 1.25 . 'relative height' bmse001210 4 9 . -2.53 . 'relative height' bmse001210 4 10 . 1.37 . 'relative height' bmse001210 4 11 . -6.24 . 'relative height' bmse001210 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 . 1 128.7178 . . . . . . . . . . . bmse001210 4 2 . 1 127.9255 . . . . . . . . . . . bmse001210 4 3 . 1 127.7056 . . . . . . . . . . . bmse001210 4 4 . 1 127.1219 . . . . . . . . . . . bmse001210 4 5 . 1 126.4576 . . . . . . . . . . . bmse001210 4 6 . 1 54.3891 . . . . . . . . . . . bmse001210 4 7 . 1 48.3058 . . . . . . . . . . . bmse001210 4 8 . 1 38.4276 . . . . . . . . . . . bmse001210 4 9 . 1 37.9917 . . . . . . . . . . . bmse001210 4 10 . 1 36.5310 . . . . . . . . . . . bmse001210 4 11 . 1 34.7509 . . . . . . . . . . . bmse001210 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Entry_ID bmse001210 _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 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small' _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' . . 149.44 ppm . . . . . . bmse001210 5 2 . . H 1 'Full H' . . 13.16 ppm . . . . . . bmse001210 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 . . bmse001210 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 . . . bmse001210 5 2 . . . bmse001210 5 3 . . . bmse001210 5 4 . . . bmse001210 5 5 . . . bmse001210 5 6 . . . bmse001210 5 7 . . . bmse001210 5 8 . . . bmse001210 5 9 . . . bmse001210 5 10 . . . bmse001210 5 11 . . . bmse001210 5 12 . . . bmse001210 5 13 . . . bmse001210 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 . 78964.22 . 'relative height' bmse001210 5 2 . 69034.73 . 'relative height' bmse001210 5 3 . 182852.78 . 'relative height' bmse001210 5 4 . 166986.36 . 'relative height' bmse001210 5 5 . 149225.13 . 'relative height' bmse001210 5 6 . 84556.72 . 'relative height' bmse001210 5 7 . 122422.77 . 'relative height' bmse001210 5 8 . 153906.44 . 'relative height' bmse001210 5 9 . 139492.54 . 'relative height' bmse001210 5 10 . 175285.02 . 'relative height' bmse001210 5 11 . 387179.79 . 'relative height' bmse001210 5 12 . 144747.94 . 'relative height' bmse001210 5 13 . 216727.28 . 'relative height' bmse001210 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 34.6869 . . . . . . . . . . . bmse001210 5 1 . 2 1.6946 . . . . . . . . . . . bmse001210 5 2 . 1 34.7256 . . . . . . . . . . . bmse001210 5 2 . 2 2.3909 . . . . . . . . . . . bmse001210 5 3 . 1 36.5064 . . . . . . . . . . . bmse001210 5 3 . 2 2.9287 . . . . . . . . . . . bmse001210 5 4 . 1 37.9775 . . . . . . . . . . . bmse001210 5 4 . 2 2.6889 . . . . . . . . . . . bmse001210 5 5 . 1 54.2757 . . . . . . . . . . . bmse001210 5 5 . 2 2.6772 . . . . . . . . . . . bmse001210 5 6 . 1 48.1978 . . . . . . . . . . . bmse001210 5 6 . 2 3.0370 . . . . . . . . . . . bmse001210 5 7 . 1 48.2365 . . . . . . . . . . . bmse001210 5 7 . 2 3.2885 . . . . . . . . . . . bmse001210 5 8 . 1 38.4421 . . . . . . . . . . . bmse001210 5 8 . 2 2.2439 . . . . . . . . . . . bmse001210 5 9 . 1 126.5164 . . . . . . . . . . . bmse001210 5 9 . 2 7.4288 . . . . . . . . . . . bmse001210 5 10 . 1 127.1488 . . . . . . . . . . . bmse001210 5 10 . 2 7.3710 . . . . . . . . . . . bmse001210 5 11 . 1 127.6626 . . . . . . . . . . . bmse001210 5 11 . 2 7.3999 . . . . . . . . . . . bmse001210 5 12 . 1 127.9590 . . . . . . . . . . . bmse001210 5 12 . 2 7.4307 . . . . . . . . . . . bmse001210 5 13 . 1 128.6309 . . . . . . . . . . . bmse001210 5 13 . 2 7.4711 . . . . . . . . . . . bmse001210 5 stop_ save_