######################### # 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 bmse001268 _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 . . . . . . bmse001268 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 . . bmse001268 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 . . . bmse001268 1 2 . . . bmse001268 1 3 . . . bmse001268 1 4 . . . bmse001268 1 5 . . . bmse001268 1 6 . . . bmse001268 1 7 . . . bmse001268 1 8 . . . bmse001268 1 9 . . . bmse001268 1 10 . . . bmse001268 1 11 . . . bmse001268 1 12 . . . bmse001268 1 13 . . . bmse001268 1 14 . . . bmse001268 1 15 . . . bmse001268 1 16 . . . bmse001268 1 17 . . . bmse001268 1 18 . . . bmse001268 1 19 . . . bmse001268 1 20 . . . bmse001268 1 21 . . . bmse001268 1 22 . . . bmse001268 1 23 . . . bmse001268 1 24 . . . bmse001268 1 25 . . . bmse001268 1 26 . . . bmse001268 1 27 . . . bmse001268 1 28 . . . bmse001268 1 29 . . . bmse001268 1 30 . . . bmse001268 1 31 . . . bmse001268 1 32 . . . bmse001268 1 33 . . . bmse001268 1 34 . . . bmse001268 1 35 . . . bmse001268 1 36 . . . bmse001268 1 37 . . . bmse001268 1 38 . . . bmse001268 1 39 . . . bmse001268 1 40 . . . bmse001268 1 41 . . . bmse001268 1 42 . . . bmse001268 1 43 . . . bmse001268 1 44 . . . bmse001268 1 45 . . . bmse001268 1 46 . . . bmse001268 1 47 . . . bmse001268 1 48 . . . bmse001268 1 49 . . . bmse001268 1 50 . . . bmse001268 1 51 . . . bmse001268 1 52 . . . bmse001268 1 53 . . . bmse001268 1 54 . . . bmse001268 1 55 . . . bmse001268 1 56 . . . bmse001268 1 57 . . . bmse001268 1 58 . . . bmse001268 1 59 . . . bmse001268 1 60 . . . bmse001268 1 61 . . . bmse001268 1 62 . . . bmse001268 1 63 . . . bmse001268 1 64 . . . bmse001268 1 65 . . . bmse001268 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 . 0.50 . 'relative height' bmse001268 1 2 . 0.59 . 'relative height' bmse001268 1 3 . 0.57 . 'relative height' bmse001268 1 4 . 0.45 . 'relative height' bmse001268 1 5 . 0.21 . 'relative height' bmse001268 1 6 . 0.24 . 'relative height' bmse001268 1 7 . 0.25 . 'relative height' bmse001268 1 8 . 0.28 . 'relative height' bmse001268 1 9 . 0.28 . 'relative height' bmse001268 1 10 . 0.26 . 'relative height' bmse001268 1 11 . 0.24 . 'relative height' bmse001268 1 12 . 0.23 . 'relative height' bmse001268 1 13 . 0.18 . 'relative height' bmse001268 1 14 . 0.26 . 'relative height' bmse001268 1 15 . 0.29 . 'relative height' bmse001268 1 16 . 0.29 . 'relative height' bmse001268 1 17 . 0.33 . 'relative height' bmse001268 1 18 . 0.33 . 'relative height' bmse001268 1 19 . 0.29 . 'relative height' bmse001268 1 20 . 0.27 . 'relative height' bmse001268 1 21 . 0.23 . 'relative height' bmse001268 1 22 . 0.28 . 'relative height' bmse001268 1 23 . 0.28 . 'relative height' bmse001268 1 24 . 0.26 . 'relative height' bmse001268 1 25 . 0.19 . 'relative height' bmse001268 1 26 . 0.26 . 'relative height' bmse001268 1 27 . 0.28 . 'relative height' bmse001268 1 28 . 0.28 . 'relative height' bmse001268 1 29 . 0.25 . 'relative height' bmse001268 1 30 . 0.33 . 'relative height' bmse001268 1 31 . 0.33 . 'relative height' bmse001268 1 32 . 0.31 . 'relative height' bmse001268 1 33 . 0.21 . 'relative height' bmse001268 1 34 . 0.29 . 'relative height' bmse001268 1 35 . 0.33 . 'relative height' bmse001268 1 36 . 0.32 . 'relative height' bmse001268 1 37 . 0.37 . 'relative height' bmse001268 1 38 . 0.41 . 'relative height' bmse001268 1 39 . 0.37 . 'relative height' bmse001268 1 40 . 0.30 . 'relative height' bmse001268 1 41 . 0.33 . 'relative height' bmse001268 1 42 . 0.31 . 'relative height' bmse001268 1 43 . 0.44 . 'relative height' bmse001268 1 44 . 0.43 . 'relative height' bmse001268 1 45 . 0.43 . 'relative height' bmse001268 1 46 . 0.40 . 'relative height' bmse001268 1 47 . 0.37 . 'relative height' bmse001268 1 48 . 0.35 . 'relative height' bmse001268 1 49 . 0.32 . 'relative height' bmse001268 1 50 . 3.22 . 'relative height' bmse001268 1 51 . 3.98 . 'relative height' bmse001268 1 52 . 4.00 . 'relative height' bmse001268 1 53 . 3.16 . 'relative height' bmse001268 1 54 . 1.96 . 'relative height' bmse001268 1 55 . 0.71 . 'relative height' bmse001268 1 56 . 14.48 . 'relative height' bmse001268 1 57 . 0.82 . 'relative height' bmse001268 1 58 . 0.80 . 'relative height' bmse001268 1 59 . 15.00 . 'relative height' bmse001268 1 60 . 0.58 . 'relative height' bmse001268 1 61 . 0.94 . 'relative height' bmse001268 1 62 . 0.75 . 'relative height' bmse001268 1 63 . 0.75 . 'relative height' bmse001268 1 64 . 0.88 . 'relative height' bmse001268 1 65 . 0.50 . 'relative height' bmse001268 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 5.2375 . . . . . . . . . . . bmse001268 1 2 . 1 5.2346 . . . . . . . . . . . bmse001268 1 3 . 1 5.2307 . . . . . . . . . . . bmse001268 1 4 . 1 5.2277 . . . . . . . . . . . bmse001268 1 5 . 1 2.3735 . . . . . . . . . . . bmse001268 1 6 . 1 2.3690 . . . . . . . . . . . bmse001268 1 7 . 1 2.3661 . . . . . . . . . . . bmse001268 1 8 . 1 2.3618 . . . . . . . . . . . bmse001268 1 9 . 1 2.3576 . . . . . . . . . . . bmse001268 1 10 . 1 2.3534 . . . . . . . . . . . bmse001268 1 11 . 1 2.3505 . . . . . . . . . . . bmse001268 1 12 . 1 2.3459 . . . . . . . . . . . bmse001268 1 13 . 1 2.3403 . . . . . . . . . . . bmse001268 1 14 . 1 2.3354 . . . . . . . . . . . bmse001268 1 15 . 1 2.3309 . . . . . . . . . . . bmse001268 1 16 . 1 2.3281 . . . . . . . . . . . bmse001268 1 17 . 1 2.3237 . . . . . . . . . . . bmse001268 1 18 . 1 2.3195 . . . . . . . . . . . bmse001268 1 19 . 1 2.3153 . . . . . . . . . . . bmse001268 1 20 . 1 2.3124 . . . . . . . . . . . bmse001268 1 21 . 1 2.3079 . . . . . . . . . . . bmse001268 1 22 . 1 2.1915 . . . . . . . . . . . bmse001268 1 23 . 1 2.1893 . . . . . . . . . . . bmse001268 1 24 . 1 2.1874 . . . . . . . . . . . bmse001268 1 25 . 1 2.1826 . . . . . . . . . . . bmse001268 1 26 . 1 2.1779 . . . . . . . . . . . bmse001268 1 27 . 1 2.1760 . . . . . . . . . . . bmse001268 1 28 . 1 2.1738 . . . . . . . . . . . bmse001268 1 29 . 1 2.1719 . . . . . . . . . . . bmse001268 1 30 . 1 2.1539 . . . . . . . . . . . bmse001268 1 31 . 1 2.1516 . . . . . . . . . . . bmse001268 1 32 . 1 2.1497 . . . . . . . . . . . bmse001268 1 33 . 1 2.1450 . . . . . . . . . . . bmse001268 1 34 . 1 2.1403 . . . . . . . . . . . bmse001268 1 35 . 1 2.1384 . . . . . . . . . . . bmse001268 1 36 . 1 2.1361 . . . . . . . . . . . bmse001268 1 37 . 1 1.9596 . . . . . . . . . . . bmse001268 1 38 . 1 1.9573 . . . . . . . . . . . bmse001268 1 39 . 1 1.9531 . . . . . . . . . . . bmse001268 1 40 . 1 1.9215 . . . . . . . . . . . bmse001268 1 41 . 1 1.9192 . . . . . . . . . . . bmse001268 1 42 . 1 1.9150 . . . . . . . . . . . bmse001268 1 43 . 1 1.8111 . . . . . . . . . . . bmse001268 1 44 . 1 1.8090 . . . . . . . . . . . bmse001268 1 45 . 1 1.8066 . . . . . . . . . . . bmse001268 1 46 . 1 1.8019 . . . . . . . . . . . bmse001268 1 47 . 1 1.7734 . . . . . . . . . . . bmse001268 1 48 . 1 1.7689 . . . . . . . . . . . bmse001268 1 49 . 1 1.7643 . . . . . . . . . . . bmse001268 1 50 . 1 1.6001 . . . . . . . . . . . bmse001268 1 51 . 1 1.5982 . . . . . . . . . . . bmse001268 1 52 . 1 1.5960 . . . . . . . . . . . bmse001268 1 53 . 1 1.5942 . . . . . . . . . . . bmse001268 1 54 . 1 1.5787 . . . . . . . . . . . bmse001268 1 55 . 1 1.4473 . . . . . . . . . . . bmse001268 1 56 . 1 1.0225 . . . . . . . . . . . bmse001268 1 57 . 1 0.9658 . . . . . . . . . . . bmse001268 1 58 . 1 0.9521 . . . . . . . . . . . bmse001268 1 59 . 1 0.7583 . . . . . . . . . . . bmse001268 1 60 . 1 0.7287 . . . . . . . . . . . bmse001268 1 61 . 1 0.7118 . . . . . . . . . . . bmse001268 1 62 . 1 0.6951 . . . . . . . . . . . bmse001268 1 63 . 1 0.6272 . . . . . . . . . . . bmse001268 1 64 . 1 0.6109 . . . . . . . . . . . bmse001268 1 65 . 1 0.5934 . . . . . . . . . . . bmse001268 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 bmse001268 _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 . . . . . . bmse001268 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 . . bmse001268 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 . . . bmse001268 2 2 . . . bmse001268 2 3 . . . bmse001268 2 4 . . . bmse001268 2 5 . . . bmse001268 2 6 . . . bmse001268 2 7 . . . bmse001268 2 8 . . . bmse001268 2 9 . . . bmse001268 2 10 . . . bmse001268 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 . 2.68 . 'relative height' bmse001268 2 2 . 5.75 . 'relative height' bmse001268 2 3 . 7.00 . 'relative height' bmse001268 2 4 . 6.20 . 'relative height' bmse001268 2 5 . 6.12 . 'relative height' bmse001268 2 6 . 6.62 . 'relative height' bmse001268 2 7 . 5.08 . 'relative height' bmse001268 2 8 . 2.83 . 'relative height' bmse001268 2 9 . 6.51 . 'relative height' bmse001268 2 10 . 5.29 . 'relative height' bmse001268 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 . 1 131.3902 . . . . . . . . . . . bmse001268 2 2 . 1 119.4019 . . . . . . . . . . . bmse001268 2 3 . 1 28.3094 . . . . . . . . . . . bmse001268 2 4 . 1 24.7418 . . . . . . . . . . . bmse001268 2 5 . 1 23.6725 . . . . . . . . . . . bmse001268 2 6 . 1 20.7293 . . . . . . . . . . . bmse001268 2 7 . 1 18.3946 . . . . . . . . . . . bmse001268 2 8 . 1 16.7236 . . . . . . . . . . . bmse001268 2 9 . 1 16.5785 . . . . . . . . . . . bmse001268 2 10 . 1 13.1844 . . . . . . . . . . . bmse001268 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 . . . . 7 131.3902 1 . 1 1 1 BMET001268 C7 . . . bmse001268 2 2 1 . . . . 4 119.4019 1 . 1 1 1 BMET001268 C4 . . . bmse001268 2 3 1 . . . . 2 28.3094 1 . 1 1 1 BMET001268 C2 . . . bmse001268 2 4 1 . . . . 6 24.7418 1 . 1 1 1 BMET001268 C6 . . . bmse001268 2 5 1 . . . . 1 23.6725 1 . 1 1 1 BMET001268 C1 . . . bmse001268 2 6 1 . . . . 5 20.7293 1 . 1 1 1 BMET001268 C5 . . . bmse001268 2 7 1 . . . . 9 18.3946 1 . 1 1 1 BMET001268 C9 . . . bmse001268 2 8 1 . . . . 10 16.7236 1 . 1 1 1 BMET001268 C10 . . . bmse001268 2 9 1 . . . . 8 16.5785 1 . 1 1 1 BMET001268 C8 . . . bmse001268 2 10 1 . . . . 3 13.1844 1 . 1 1 1 BMET001268 C3 . . . bmse001268 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 bmse001268 _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 . . . . . . bmse001268 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 . . bmse001268 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 . . . bmse001268 3 2 . . . bmse001268 3 3 . . . bmse001268 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 . 10.53 . 'relative height' bmse001268 3 2 . 7.36 . 'relative height' bmse001268 3 3 . 15.00 . 'relative height' bmse001268 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 . 1 119.3897 . . . . . . . . . . . bmse001268 3 2 . 1 18.3853 . . . . . . . . . . . bmse001268 3 3 . 1 16.5643 . . . . . . . . . . . bmse001268 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 bmse001268 _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 . . . . . . bmse001268 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 . . bmse001268 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 . . . bmse001268 4 2 . . . bmse001268 4 3 . . . bmse001268 4 4 . . . bmse001268 4 5 . . . bmse001268 4 6 . . . bmse001268 4 7 . . . bmse001268 4 8 . . . bmse001268 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 . 7.08 . 'relative height' bmse001268 4 2 . 15.00 . 'relative height' bmse001268 4 3 . -7.38 . 'relative height' bmse001268 4 4 . 10.23 . 'relative height' bmse001268 4 5 . -6.74 . 'relative height' bmse001268 4 6 . 4.37 . 'relative height' bmse001268 4 7 . 12.57 . 'relative height' bmse001268 4 8 . 12.37 . 'relative height' bmse001268 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 . 1 119.4571 . . . . . . . . . . . bmse001268 4 2 . 1 28.3600 . . . . . . . . . . . bmse001268 4 3 . 1 24.7959 . . . . . . . . . . . bmse001268 4 4 . 1 23.7267 . . . . . . . . . . . bmse001268 4 5 . 1 20.7825 . . . . . . . . . . . bmse001268 4 6 . 1 18.4462 . . . . . . . . . . . bmse001268 4 7 . 1 16.6313 . . . . . . . . . . . bmse001268 4 8 . 1 13.2348 . . . . . . . . . . . bmse001268 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 bmse001268 _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 . . . . . . bmse001268 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001268 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 . . bmse001268 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 . . . bmse001268 5 2 . . . bmse001268 5 3 . . . bmse001268 5 4 . . . bmse001268 5 5 . . . bmse001268 5 6 . . . bmse001268 5 7 . . . bmse001268 5 8 . . . bmse001268 5 9 . . . bmse001268 5 10 . . . bmse001268 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 . 132709.84 . 'relative height' bmse001268 5 2 . 346446.60 . 'relative height' bmse001268 5 3 . 45574.10 . 'relative height' bmse001268 5 4 . 52054.55 . 'relative height' bmse001268 5 5 . 37059.44 . 'relative height' bmse001268 5 6 . 45146.62 . 'relative height' bmse001268 5 7 . 316331.13 . 'relative height' bmse001268 5 8 . 65239.26 . 'relative height' bmse001268 5 9 . 51468.71 . 'relative height' bmse001268 5 10 . 301531.24 . 'relative height' bmse001268 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 . 1 119.4550 . . . . . . . . . . . bmse001268 5 1 . 2 5.2265 . . . . . . . . . . . bmse001268 5 2 . 1 28.3001 . . . . . . . . . . . bmse001268 5 2 . 2 1.0250 . . . . . . . . . . . bmse001268 5 3 . 1 24.6423 . . . . . . . . . . . bmse001268 5 3 . 2 1.7840 . . . . . . . . . . . bmse001268 5 4 . 1 24.5781 . . . . . . . . . . . bmse001268 5 4 . 2 2.1607 . . . . . . . . . . . bmse001268 5 5 . 1 20.6636 . . . . . . . . . . . bmse001268 5 5 . 2 1.9391 . . . . . . . . . . . bmse001268 5 6 . 1 20.5994 . . . . . . . . . . . bmse001268 5 6 . 2 2.3435 . . . . . . . . . . . bmse001268 5 7 . 1 23.6797 . . . . . . . . . . . bmse001268 5 7 . 2 1.5956 . . . . . . . . . . . bmse001268 5 8 . 1 18.4176 . . . . . . . . . . . bmse001268 5 8 . 2 0.7092 . . . . . . . . . . . bmse001268 5 9 . 1 16.7491 . . . . . . . . . . . bmse001268 5 9 . 2 0.6094 . . . . . . . . . . . bmse001268 5 10 . 1 13.2837 . . . . . . . . . . . bmse001268 5 10 . 2 0.7590 . . . . . . . . . . . bmse001268 5 stop_ save_