######################### # 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 bmse001246 _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 . . . . . . bmse001246 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 . . bmse001246 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 . . . bmse001246 1 2 . . . bmse001246 1 3 . . . bmse001246 1 4 . . . bmse001246 1 5 . . . bmse001246 1 6 . . . bmse001246 1 7 . . . bmse001246 1 8 . . . bmse001246 1 9 . . . bmse001246 1 10 . . . bmse001246 1 11 . . . bmse001246 1 12 . . . bmse001246 1 13 . . . bmse001246 1 14 . . . bmse001246 1 15 . . . bmse001246 1 16 . . . bmse001246 1 17 . . . bmse001246 1 18 . . . bmse001246 1 19 . . . bmse001246 1 20 . . . bmse001246 1 21 . . . bmse001246 1 22 . . . bmse001246 1 23 . . . bmse001246 1 24 . . . bmse001246 1 25 . . . bmse001246 1 26 . . . bmse001246 1 27 . . . bmse001246 1 28 . . . bmse001246 1 29 . . . bmse001246 1 30 . . . bmse001246 1 31 . . . bmse001246 1 32 . . . bmse001246 1 33 . . . bmse001246 1 34 . . . bmse001246 1 35 . . . bmse001246 1 36 . . . bmse001246 1 37 . . . bmse001246 1 38 . . . bmse001246 1 39 . . . bmse001246 1 40 . . . bmse001246 1 41 . . . bmse001246 1 42 . . . bmse001246 1 43 . . . bmse001246 1 44 . . . bmse001246 1 45 . . . bmse001246 1 46 . . . bmse001246 1 47 . . . bmse001246 1 48 . . . bmse001246 1 49 . . . bmse001246 1 50 . . . bmse001246 1 51 . . . bmse001246 1 52 . . . bmse001246 1 53 . . . bmse001246 1 54 . . . bmse001246 1 55 . . . bmse001246 1 56 . . . bmse001246 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 . 0.43 . 'relative height' bmse001246 1 2 . 0.27 . 'relative height' bmse001246 1 3 . 0.88 . 'relative height' bmse001246 1 4 . 0.78 . 'relative height' bmse001246 1 5 . 0.68 . 'relative height' bmse001246 1 6 . 0.58 . 'relative height' bmse001246 1 7 . 0.57 . 'relative height' bmse001246 1 8 . 0.88 . 'relative height' bmse001246 1 9 . 1.18 . 'relative height' bmse001246 1 10 . 0.70 . 'relative height' bmse001246 1 11 . 0.40 . 'relative height' bmse001246 1 12 . 0.63 . 'relative height' bmse001246 1 13 . 0.37 . 'relative height' bmse001246 1 14 . 0.57 . 'relative height' bmse001246 1 15 . 0.35 . 'relative height' bmse001246 1 16 . 0.69 . 'relative height' bmse001246 1 17 . 1.16 . 'relative height' bmse001246 1 18 . 0.86 . 'relative height' bmse001246 1 19 . 0.54 . 'relative height' bmse001246 1 20 . 0.53 . 'relative height' bmse001246 1 21 . 0.67 . 'relative height' bmse001246 1 22 . 0.78 . 'relative height' bmse001246 1 23 . 0.89 . 'relative height' bmse001246 1 24 . 0.54 . 'relative height' bmse001246 1 25 . 0.27 . 'relative height' bmse001246 1 26 . 0.45 . 'relative height' bmse001246 1 27 . 0.27 . 'relative height' bmse001246 1 28 . 4.04 . 'relative height' bmse001246 1 29 . 4.05 . 'relative height' bmse001246 1 30 . 2.76 . 'relative height' bmse001246 1 31 . 2.78 . 'relative height' bmse001246 1 32 . 2.80 . 'relative height' bmse001246 1 33 . 3.23 . 'relative height' bmse001246 1 34 . 2.93 . 'relative height' bmse001246 1 35 . 3.19 . 'relative height' bmse001246 1 36 . 3.51 . 'relative height' bmse001246 1 37 . 0.26 . 'relative height' bmse001246 1 38 . 4.67 . 'relative height' bmse001246 1 39 . 3.97 . 'relative height' bmse001246 1 40 . 3.27 . 'relative height' bmse001246 1 41 . 0.52 . 'relative height' bmse001246 1 42 . 0.56 . 'relative height' bmse001246 1 43 . 0.54 . 'relative height' bmse001246 1 44 . 2.06 . 'relative height' bmse001246 1 45 . 2.01 . 'relative height' bmse001246 1 46 . 3.01 . 'relative height' bmse001246 1 47 . 2.96 . 'relative height' bmse001246 1 48 . 2.08 . 'relative height' bmse001246 1 49 . 2.07 . 'relative height' bmse001246 1 50 . 0.50 . 'relative height' bmse001246 1 51 . 0.55 . 'relative height' bmse001246 1 52 . 0.54 . 'relative height' bmse001246 1 53 . 15.00 . 'relative height' bmse001246 1 54 . 6.37 . 'relative height' bmse001246 1 55 . 12.61 . 'relative height' bmse001246 1 56 . 6.13 . 'relative height' bmse001246 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 5.4047 . . . . . . . . . . . bmse001246 1 2 . 1 5.4014 . . . . . . . . . . . bmse001246 1 3 . 1 5.3903 . . . . . . . . . . . bmse001246 1 4 . 1 5.3869 . . . . . . . . . . . bmse001246 1 5 . 1 5.3834 . . . . . . . . . . . bmse001246 1 6 . 1 5.3797 . . . . . . . . . . . bmse001246 1 7 . 1 5.3758 . . . . . . . . . . . bmse001246 1 8 . 1 5.3723 . . . . . . . . . . . bmse001246 1 9 . 1 5.3690 . . . . . . . . . . . bmse001246 1 10 . 1 5.3658 . . . . . . . . . . . bmse001246 1 11 . 1 5.3575 . . . . . . . . . . . bmse001246 1 12 . 1 5.3547 . . . . . . . . . . . bmse001246 1 13 . 1 5.3515 . . . . . . . . . . . bmse001246 1 14 . 1 5.2656 . . . . . . . . . . . bmse001246 1 15 . 1 5.2625 . . . . . . . . . . . bmse001246 1 16 . 1 5.2530 . . . . . . . . . . . bmse001246 1 17 . 1 5.2511 . . . . . . . . . . . bmse001246 1 18 . 1 5.2478 . . . . . . . . . . . bmse001246 1 19 . 1 5.2443 . . . . . . . . . . . bmse001246 1 20 . 1 5.2400 . . . . . . . . . . . bmse001246 1 21 . 1 5.2366 . . . . . . . . . . . bmse001246 1 22 . 1 5.2331 . . . . . . . . . . . bmse001246 1 23 . 1 5.2299 . . . . . . . . . . . bmse001246 1 24 . 1 5.2267 . . . . . . . . . . . bmse001246 1 25 . 1 5.2173 . . . . . . . . . . . bmse001246 1 26 . 1 5.2153 . . . . . . . . . . . bmse001246 1 27 . 1 5.2122 . . . . . . . . . . . bmse001246 1 28 . 1 2.9464 . . . . . . . . . . . bmse001246 1 29 . 1 2.9321 . . . . . . . . . . . bmse001246 1 30 . 1 2.5026 . . . . . . . . . . . bmse001246 1 31 . 1 2.5011 . . . . . . . . . . . bmse001246 1 32 . 1 2.5002 . . . . . . . . . . . bmse001246 1 33 . 1 2.4958 . . . . . . . . . . . bmse001246 1 34 . 1 2.4914 . . . . . . . . . . . bmse001246 1 35 . 1 2.4888 . . . . . . . . . . . bmse001246 1 36 . 1 2.4867 . . . . . . . . . . . bmse001246 1 37 . 1 2.3891 . . . . . . . . . . . bmse001246 1 38 . 1 2.3783 . . . . . . . . . . . bmse001246 1 39 . 1 2.3691 . . . . . . . . . . . bmse001246 1 40 . 1 2.3598 . . . . . . . . . . . bmse001246 1 41 . 1 2.1895 . . . . . . . . . . . bmse001246 1 42 . 1 2.1883 . . . . . . . . . . . bmse001246 1 43 . 1 2.1868 . . . . . . . . . . . bmse001246 1 44 . 1 2.1732 . . . . . . . . . . . bmse001246 1 45 . 1 2.1718 . . . . . . . . . . . bmse001246 1 46 . 1 2.1583 . . . . . . . . . . . bmse001246 1 47 . 1 2.1574 . . . . . . . . . . . bmse001246 1 48 . 1 2.1437 . . . . . . . . . . . bmse001246 1 49 . 1 2.1422 . . . . . . . . . . . bmse001246 1 50 . 1 2.1298 . . . . . . . . . . . bmse001246 1 51 . 1 2.1288 . . . . . . . . . . . bmse001246 1 52 . 1 2.1272 . . . . . . . . . . . bmse001246 1 53 . 1 2.0662 . . . . . . . . . . . bmse001246 1 54 . 1 1.0030 . . . . . . . . . . . bmse001246 1 55 . 1 0.9880 . . . . . . . . . . . bmse001246 1 56 . 1 0.9729 . . . . . . . . . . . bmse001246 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 bmse001246 _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 . . . . . . bmse001246 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 . . bmse001246 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 . . . bmse001246 2 2 . . . bmse001246 2 3 . . . bmse001246 2 4 . . . bmse001246 2 5 . . . bmse001246 2 6 . . . bmse001246 2 7 . . . bmse001246 2 8 . . . bmse001246 2 9 . . . bmse001246 2 10 . . . bmse001246 2 11 . . . bmse001246 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 . 2.08 . 'relative height' bmse001246 2 2 . 2.09 . 'relative height' bmse001246 2 3 . 2.63 . 'relative height' bmse001246 2 4 . 5.06 . 'relative height' bmse001246 2 5 . 5.73 . 'relative height' bmse001246 2 6 . 6.86 . 'relative height' bmse001246 2 7 . 6.42 . 'relative height' bmse001246 2 8 . 6.44 . 'relative height' bmse001246 2 9 . 5.30 . 'relative height' bmse001246 2 10 . 5.21 . 'relative height' bmse001246 2 11 . 5.87 . 'relative height' bmse001246 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 . 1 209.0832 . . . . . . . . . . . bmse001246 2 2 . 1 170.4140 . . . . . . . . . . . bmse001246 2 3 . 1 139.3433 . . . . . . . . . . . bmse001246 2 4 . 1 132.2845 . . . . . . . . . . . bmse001246 2 5 . 1 125.0244 . . . . . . . . . . . bmse001246 2 6 . 1 34.2360 . . . . . . . . . . . bmse001246 2 7 . 1 31.6115 . . . . . . . . . . . bmse001246 2 8 . 1 21.1240 . . . . . . . . . . . bmse001246 2 9 . 1 20.5336 . . . . . . . . . . . bmse001246 2 10 . 1 17.2698 . . . . . . . . . . . bmse001246 2 11 . 1 14.1508 . . . . . . . . . . . bmse001246 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 . . . . 11 209.0832 1 . 1 1 1 BMET001246 C11 . . . bmse001246 2 2 1 . . . . 9 170.4140 1 . 1 1 1 BMET001246 C9 . . . bmse001246 2 3 1 . . . . 10 139.3433 1 . 1 1 1 BMET001246 C10 . . . bmse001246 2 4 1 . . . . 4 132.2845 1 . 1 1 1 BMET001246 C4 . . . bmse001246 2 5 1 . . . . 5 125.0244 1 . 1 1 1 BMET001246 C5 . . . bmse001246 2 6 1 . . . . 8 34.2360 1 . 1 1 1 BMET001246 C8 . . . bmse001246 2 7 1 . . . . 7 31.6115 1 . 1 1 1 BMET001246 C7 . . . bmse001246 2 8 1 . . . . 6 21.1240 1 . 1 1 1 BMET001246 C6 . . . bmse001246 2 9 1 . . . . 3 20.5336 1 . 1 1 1 BMET001246 C3 . . . bmse001246 2 10 1 . . . . 2 17.2698 1 . 1 1 1 BMET001246 C2 . . . bmse001246 2 11 1 . . . . 1 14.1508 1 . 1 1 1 BMET001246 C1 . . . bmse001246 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 bmse001246 _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 . . . . . . bmse001246 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 . . bmse001246 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 . . . bmse001246 3 2 . . . bmse001246 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 . 15.00 . 'relative height' bmse001246 3 2 . 14.56 . 'relative height' bmse001246 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 . 1 132.3034 . . . . . . . . . . . bmse001246 3 2 . 1 125.0457 . . . . . . . . . . . bmse001246 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 bmse001246 _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 . . . . . . bmse001246 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 . . bmse001246 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 . . . bmse001246 4 2 . . . bmse001246 4 3 . . . bmse001246 4 4 . . . bmse001246 4 5 . . . bmse001246 4 6 . . . bmse001246 4 7 . . . bmse001246 4 8 . . . bmse001246 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 . 11.61 . 'relative height' bmse001246 4 2 . 10.66 . 'relative height' bmse001246 4 3 . -9.66 . 'relative height' bmse001246 4 4 . -8.23 . 'relative height' bmse001246 4 5 . -15.00 . 'relative height' bmse001246 4 6 . -9.10 . 'relative height' bmse001246 4 7 . 11.08 . 'relative height' bmse001246 4 8 . 4.39 . 'relative height' bmse001246 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 . 1 132.3012 . . . . . . . . . . . bmse001246 4 2 . 1 125.0465 . . . . . . . . . . . bmse001246 4 3 . 1 34.2526 . . . . . . . . . . . bmse001246 4 4 . 1 31.6308 . . . . . . . . . . . bmse001246 4 5 . 1 21.1440 . . . . . . . . . . . bmse001246 4 6 . 1 20.5585 . . . . . . . . . . . bmse001246 4 7 . 1 17.2925 . . . . . . . . . . . bmse001246 4 8 . 1 14.1761 . . . . . . . . . . . bmse001246 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 bmse001246 _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 . . . . . . bmse001246 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001246 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 . . bmse001246 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 . . . bmse001246 5 2 . . . bmse001246 5 3 . . . bmse001246 5 4 . . . bmse001246 5 5 . . . bmse001246 5 6 . . . bmse001246 5 7 . . . bmse001246 5 8 . . . bmse001246 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 . 210661.20 . 'relative height' bmse001246 5 2 . 148986.23 . 'relative height' bmse001246 5 3 . 786242.39 . 'relative height' bmse001246 5 4 . 849137.37 . 'relative height' bmse001246 5 5 . 818236.02 . 'relative height' bmse001246 5 6 . 362335.12 . 'relative height' bmse001246 5 7 . 854493.82 . 'relative height' bmse001246 5 8 . 493875.37 . 'relative height' bmse001246 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 . 1 132.1355 . . . . . . . . . . . bmse001246 5 1 . 2 5.3730 . . . . . . . . . . . bmse001246 5 2 . 1 125.1868 . . . . . . . . . . . bmse001246 5 2 . 2 5.2364 . . . . . . . . . . . bmse001246 5 3 . 1 34.0979 . . . . . . . . . . . bmse001246 5 3 . 2 2.3666 . . . . . . . . . . . bmse001246 5 4 . 1 31.6242 . . . . . . . . . . . bmse001246 5 4 . 2 2.4898 . . . . . . . . . . . bmse001246 5 5 . 1 20.9865 . . . . . . . . . . . bmse001246 5 5 . 2 2.9334 . . . . . . . . . . . bmse001246 5 6 . 1 20.3197 . . . . . . . . . . . bmse001246 5 6 . 2 2.1536 . . . . . . . . . . . bmse001246 5 7 . 1 17.3015 . . . . . . . . . . . bmse001246 5 7 . 2 2.0635 . . . . . . . . . . . bmse001246 5 8 . 1 14.1781 . . . . . . . . . . . bmse001246 5 8 . 2 0.9866 . . . . . . . . . . . bmse001246 5 stop_ save_