######################### # 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 bmse001279 _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 . . . . . . bmse001279 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 . . bmse001279 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 . . . bmse001279 1 2 . . . bmse001279 1 3 . . . bmse001279 1 4 . . . bmse001279 1 5 . . . bmse001279 1 6 . . . bmse001279 1 7 . . . bmse001279 1 8 . . . bmse001279 1 9 . . . bmse001279 1 10 . . . bmse001279 1 11 . . . bmse001279 1 12 . . . bmse001279 1 13 . . . bmse001279 1 14 . . . bmse001279 1 15 . . . bmse001279 1 16 . . . bmse001279 1 17 . . . bmse001279 1 18 . . . bmse001279 1 19 . . . bmse001279 1 20 . . . bmse001279 1 21 . . . bmse001279 1 22 . . . bmse001279 1 23 . . . bmse001279 1 24 . . . bmse001279 1 25 . . . bmse001279 1 26 . . . bmse001279 1 27 . . . bmse001279 1 28 . . . bmse001279 1 29 . . . bmse001279 1 30 . . . bmse001279 1 31 . . . bmse001279 1 32 . . . bmse001279 1 33 . . . bmse001279 1 34 . . . bmse001279 1 35 . . . bmse001279 1 36 . . . bmse001279 1 37 . . . bmse001279 1 38 . . . bmse001279 1 39 . . . bmse001279 1 40 . . . bmse001279 1 41 . . . bmse001279 1 42 . . . bmse001279 1 43 . . . bmse001279 1 44 . . . bmse001279 1 45 . . . bmse001279 1 46 . . . bmse001279 1 47 . . . bmse001279 1 48 . . . bmse001279 1 49 . . . bmse001279 1 50 . . . bmse001279 1 51 . . . bmse001279 1 52 . . . bmse001279 1 53 . . . bmse001279 1 54 . . . bmse001279 1 55 . . . bmse001279 1 56 . . . bmse001279 1 57 . . . bmse001279 1 58 . . . bmse001279 1 59 . . . bmse001279 1 60 . . . bmse001279 1 61 . . . bmse001279 1 62 . . . bmse001279 1 63 . . . bmse001279 1 64 . . . bmse001279 1 65 . . . bmse001279 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 . 2.71 . 'relative height' bmse001279 1 2 . 3.17 . 'relative height' bmse001279 1 3 . 0.35 . 'relative height' bmse001279 1 4 . 0.66 . 'relative height' bmse001279 1 5 . 0.67 . 'relative height' bmse001279 1 6 . 0.35 . 'relative height' bmse001279 1 7 . 0.22 . 'relative height' bmse001279 1 8 . 2.49 . 'relative height' bmse001279 1 9 . 2.46 . 'relative height' bmse001279 1 10 . 2.83 . 'relative height' bmse001279 1 11 . 0.51 . 'relative height' bmse001279 1 12 . 0.82 . 'relative height' bmse001279 1 13 . 0.72 . 'relative height' bmse001279 1 14 . 0.58 . 'relative height' bmse001279 1 15 . 0.30 . 'relative height' bmse001279 1 16 . 0.23 . 'relative height' bmse001279 1 17 . 0.38 . 'relative height' bmse001279 1 18 . 0.55 . 'relative height' bmse001279 1 19 . 0.80 . 'relative height' bmse001279 1 20 . 0.60 . 'relative height' bmse001279 1 21 . 0.65 . 'relative height' bmse001279 1 22 . 0.49 . 'relative height' bmse001279 1 23 . 0.20 . 'relative height' bmse001279 1 24 . 0.60 . 'relative height' bmse001279 1 25 . 1.02 . 'relative height' bmse001279 1 26 . 0.62 . 'relative height' bmse001279 1 27 . 0.72 . 'relative height' bmse001279 1 28 . 0.72 . 'relative height' bmse001279 1 29 . 0.47 . 'relative height' bmse001279 1 30 . 0.19 . 'relative height' bmse001279 1 31 . 0.79 . 'relative height' bmse001279 1 32 . 0.94 . 'relative height' bmse001279 1 33 . 6.50 . 'relative height' bmse001279 1 34 . 6.48 . 'relative height' bmse001279 1 35 . 0.18 . 'relative height' bmse001279 1 36 . 0.25 . 'relative height' bmse001279 1 37 . 0.46 . 'relative height' bmse001279 1 38 . 0.18 . 'relative height' bmse001279 1 39 . 0.84 . 'relative height' bmse001279 1 40 . 0.19 . 'relative height' bmse001279 1 41 . 0.78 . 'relative height' bmse001279 1 42 . 0.51 . 'relative height' bmse001279 1 43 . 0.47 . 'relative height' bmse001279 1 44 . 0.23 . 'relative height' bmse001279 1 45 . 1.19 . 'relative height' bmse001279 1 46 . 0.73 . 'relative height' bmse001279 1 47 . 0.70 . 'relative height' bmse001279 1 48 . 1.50 . 'relative height' bmse001279 1 49 . 1.24 . 'relative height' bmse001279 1 50 . 15.00 . 'relative height' bmse001279 1 51 . 14.46 . 'relative height' bmse001279 1 52 . 7.63 . 'relative height' bmse001279 1 53 . 2.95 . 'relative height' bmse001279 1 54 . 0.22 . 'relative height' bmse001279 1 55 . 0.18 . 'relative height' bmse001279 1 56 . 0.20 . 'relative height' bmse001279 1 57 . 0.19 . 'relative height' bmse001279 1 58 . 0.25 . 'relative height' bmse001279 1 59 . 0.19 . 'relative height' bmse001279 1 60 . 0.22 . 'relative height' bmse001279 1 61 . 0.23 . 'relative height' bmse001279 1 62 . 0.21 . 'relative height' bmse001279 1 63 . 0.19 . 'relative height' bmse001279 1 64 . 0.18 . 'relative height' bmse001279 1 65 . 0.18 . 'relative height' bmse001279 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 7.3315 . . . . . . . . . . . bmse001279 1 2 . 1 7.2658 . . . . . . . . . . . bmse001279 1 3 . 1 3.1189 . . . . . . . . . . . bmse001279 1 4 . 1 3.1049 . . . . . . . . . . . bmse001279 1 5 . 1 3.0910 . . . . . . . . . . . bmse001279 1 6 . 1 3.0771 . . . . . . . . . . . bmse001279 1 7 . 1 2.7507 . . . . . . . . . . . bmse001279 1 8 . 1 2.7375 . . . . . . . . . . . bmse001279 1 9 . 1 2.7357 . . . . . . . . . . . bmse001279 1 10 . 1 2.7227 . . . . . . . . . . . bmse001279 1 11 . 1 2.2499 . . . . . . . . . . . bmse001279 1 12 . 1 2.2359 . . . . . . . . . . . bmse001279 1 13 . 1 2.2228 . . . . . . . . . . . bmse001279 1 14 . 1 2.2092 . . . . . . . . . . . bmse001279 1 15 . 1 2.1955 . . . . . . . . . . . bmse001279 1 16 . 1 2.1064 . . . . . . . . . . . bmse001279 1 17 . 1 1.8705 . . . . . . . . . . . bmse001279 1 18 . 1 1.8574 . . . . . . . . . . . bmse001279 1 19 . 1 1.8429 . . . . . . . . . . . bmse001279 1 20 . 1 1.8298 . . . . . . . . . . . bmse001279 1 21 . 1 1.8283 . . . . . . . . . . . bmse001279 1 22 . 1 1.8152 . . . . . . . . . . . bmse001279 1 23 . 1 1.6971 . . . . . . . . . . . bmse001279 1 24 . 1 1.6824 . . . . . . . . . . . bmse001279 1 25 . 1 1.6676 . . . . . . . . . . . bmse001279 1 26 . 1 1.6548 . . . . . . . . . . . bmse001279 1 27 . 1 1.6528 . . . . . . . . . . . bmse001279 1 28 . 1 1.6401 . . . . . . . . . . . bmse001279 1 29 . 1 1.6253 . . . . . . . . . . . bmse001279 1 30 . 1 1.6103 . . . . . . . . . . . bmse001279 1 31 . 1 1.3735 . . . . . . . . . . . bmse001279 1 32 . 1 1.3596 . . . . . . . . . . . bmse001279 1 33 . 1 1.3487 . . . . . . . . . . . bmse001279 1 34 . 1 1.3347 . . . . . . . . . . . bmse001279 1 35 . 1 1.3204 . . . . . . . . . . . bmse001279 1 36 . 1 1.3154 . . . . . . . . . . . bmse001279 1 37 . 1 1.2534 . . . . . . . . . . . bmse001279 1 38 . 1 1.2280 . . . . . . . . . . . bmse001279 1 39 . 1 1.2209 . . . . . . . . . . . bmse001279 1 40 . 1 1.2143 . . . . . . . . . . . bmse001279 1 41 . 1 1.2069 . . . . . . . . . . . bmse001279 1 42 . 1 1.1965 . . . . . . . . . . . bmse001279 1 43 . 1 1.1825 . . . . . . . . . . . bmse001279 1 44 . 1 1.0082 . . . . . . . . . . . bmse001279 1 45 . 1 1.0008 . . . . . . . . . . . bmse001279 1 46 . 1 0.9959 . . . . . . . . . . . bmse001279 1 47 . 1 0.9920 . . . . . . . . . . . bmse001279 1 48 . 1 0.9876 . . . . . . . . . . . bmse001279 1 49 . 1 0.9825 . . . . . . . . . . . bmse001279 1 50 . 1 0.9730 . . . . . . . . . . . bmse001279 1 51 . 1 0.9598 . . . . . . . . . . . bmse001279 1 52 . 1 0.9561 . . . . . . . . . . . bmse001279 1 53 . 1 0.9412 . . . . . . . . . . . bmse001279 1 54 . 1 0.9290 . . . . . . . . . . . bmse001279 1 55 . 1 0.9196 . . . . . . . . . . . bmse001279 1 56 . 1 0.9138 . . . . . . . . . . . bmse001279 1 57 . 1 0.9047 . . . . . . . . . . . bmse001279 1 58 . 1 0.8990 . . . . . . . . . . . bmse001279 1 59 . 1 0.8900 . . . . . . . . . . . bmse001279 1 60 . 1 0.8840 . . . . . . . . . . . bmse001279 1 61 . 1 0.8798 . . . . . . . . . . . bmse001279 1 62 . 1 0.8719 . . . . . . . . . . . bmse001279 1 63 . 1 0.8658 . . . . . . . . . . . bmse001279 1 64 . 1 0.8600 . . . . . . . . . . . bmse001279 1 65 . 1 0.8463 . . . . . . . . . . . bmse001279 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 bmse001279 _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 . . . . . . bmse001279 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 . . bmse001279 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 . . . bmse001279 2 2 . . . bmse001279 2 3 . . . bmse001279 2 4 . . . bmse001279 2 5 . . . bmse001279 2 6 . . . bmse001279 2 7 . . . bmse001279 2 8 . . . bmse001279 2 9 . . . bmse001279 2 10 . . . bmse001279 2 11 . . . bmse001279 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 . 0.30 . 'relative height' bmse001279 2 2 . 0.29 . 'relative height' bmse001279 2 3 . 0.33 . 'relative height' bmse001279 2 4 . 0.75 . 'relative height' bmse001279 2 5 . 0.94 . 'relative height' bmse001279 2 6 . 0.87 . 'relative height' bmse001279 2 7 . 0.96 . 'relative height' bmse001279 2 8 . 0.93 . 'relative height' bmse001279 2 9 . 1.98 . 'relative height' bmse001279 2 10 . 0.92 . 'relative height' bmse001279 2 11 . 0.89 . 'relative height' bmse001279 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 . 1 151.9385 . . . . . . . . . . . bmse001279 2 2 . 1 151.5203 . . . . . . . . . . . bmse001279 2 3 . 1 139.8804 . . . . . . . . . . . bmse001279 2 4 . 1 121.7013 . . . . . . . . . . . bmse001279 2 5 . 1 41.8632 . . . . . . . . . . . bmse001279 2 6 . 1 34.1024 . . . . . . . . . . . bmse001279 2 7 . 1 27.3628 . . . . . . . . . . . bmse001279 2 8 . 1 27.0734 . . . . . . . . . . . bmse001279 2 9 . 1 22.5614 . . . . . . . . . . . bmse001279 2 10 . 1 17.8394 . . . . . . . . . . . bmse001279 2 11 . 1 11.6445 . . . . . . . . . . . bmse001279 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 10 151.9385 1 . 1 1 1 BMET001279 C10 . . . bmse001279 2 2 1 . . . . 12 151.5203 1 . 1 1 1 BMET001279 C12 . . . bmse001279 2 3 1 . . . . 11 139.8804 1 . 1 1 1 BMET001279 C11 . . . bmse001279 2 4 1 . . . . 7 121.7013 1 . 1 1 1 BMET001279 C7 . . . bmse001279 2 5 1 . . . . 6 41.8632 1 . 1 1 1 BMET001279 C6 . . . bmse001279 2 6 1 . . . . 9 34.1024 1 . 1 1 1 BMET001279 C9 . . . bmse001279 2 7 1 . . . . 5 27.3628 1 . 1 1 1 BMET001279 C5 . . . bmse001279 2 8 1 . . . . 8 27.0734 1 . 1 1 1 BMET001279 C8 . . . bmse001279 2 9 1 . . . . 2 22.5614 1 . 1 1 1 BMET001279 C2 . . . bmse001279 2 10 1 . . . . 4 17.8394 1 . 1 1 1 BMET001279 C4 . . . bmse001279 2 11 1 . . . . 1 11.6445 1 . 1 1 1 BMET001279 C1 . . . bmse001279 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 bmse001279 _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 . . . . . . bmse001279 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 . . bmse001279 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 . . . bmse001279 3 2 . . . bmse001279 3 3 . . . bmse001279 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 . 10.99 . 'relative height' bmse001279 3 2 . 15.00 . 'relative height' bmse001279 3 3 . 14.81 . 'relative height' bmse001279 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 . 1 121.6880 . . . . . . . . . . . bmse001279 3 2 . 1 34.0899 . . . . . . . . . . . bmse001279 3 3 . 1 27.0597 . . . . . . . . . . . bmse001279 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 bmse001279 _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 . . . . . . bmse001279 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 . . bmse001279 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 . . . bmse001279 4 2 . . . bmse001279 4 3 . . . bmse001279 4 4 . . . bmse001279 4 5 . . . bmse001279 4 6 . . . bmse001279 4 7 . . . bmse001279 4 8 . . . bmse001279 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 . 3.26 . 'relative height' bmse001279 4 2 . -6.78 . 'relative height' bmse001279 4 3 . 4.74 . 'relative height' bmse001279 4 4 . -7.80 . 'relative height' bmse001279 4 5 . 4.87 . 'relative height' bmse001279 4 6 . 15.00 . 'relative height' bmse001279 4 7 . 8.58 . 'relative height' bmse001279 4 8 . 7.38 . 'relative height' bmse001279 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 . 1 121.6990 . . . . . . . . . . . bmse001279 4 2 . 1 41.8622 . . . . . . . . . . . bmse001279 4 3 . 1 34.1029 . . . . . . . . . . . bmse001279 4 4 . 1 27.3619 . . . . . . . . . . . bmse001279 4 5 . 1 27.0726 . . . . . . . . . . . bmse001279 4 6 . 1 22.5625 . . . . . . . . . . . bmse001279 4 7 . 1 17.8379 . . . . . . . . . . . bmse001279 4 8 . 1 11.6445 . . . . . . . . . . . bmse001279 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 bmse001279 _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 . . . . . . bmse001279 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001279 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 . . bmse001279 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 . . . bmse001279 5 2 . . . bmse001279 5 3 . . . bmse001279 5 4 . . . bmse001279 5 5 . . . bmse001279 5 6 . . . bmse001279 5 7 . . . bmse001279 5 8 . . . bmse001279 5 9 . . . bmse001279 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 . 84688.09 . 'relative height' bmse001279 5 2 . 304607.58 . 'relative height' bmse001279 5 3 . 72538.62 . 'relative height' bmse001279 5 4 . 59726.92 . 'relative height' bmse001279 5 5 . 62499.54 . 'relative height' bmse001279 5 6 . 85174.64 . 'relative height' bmse001279 5 7 . 507021.70 . 'relative height' bmse001279 5 8 . 239894.79 . 'relative height' bmse001279 5 9 . 146260.89 . 'relative height' bmse001279 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 . 1 121.7616 . . . . . . . . . . . bmse001279 5 1 . 2 7.3304 . . . . . . . . . . . bmse001279 5 2 . 1 41.8513 . . . . . . . . . . . bmse001279 5 2 . 2 2.7335 . . . . . . . . . . . bmse001279 5 3 . 1 34.1816 . . . . . . . . . . . bmse001279 5 3 . 2 3.1002 . . . . . . . . . . . bmse001279 5 4 . 1 27.4323 . . . . . . . . . . . bmse001279 5 4 . 2 1.6486 . . . . . . . . . . . bmse001279 5 5 . 1 27.4323 . . . . . . . . . . . bmse001279 5 5 . 2 1.8418 . . . . . . . . . . . bmse001279 5 6 . 1 27.0444 . . . . . . . . . . . bmse001279 5 6 . 2 2.2200 . . . . . . . . . . . bmse001279 5 7 . 1 22.5000 . . . . . . . . . . . bmse001279 5 7 . 2 0.9784 . . . . . . . . . . . bmse001279 5 8 . 1 17.7894 . . . . . . . . . . . bmse001279 5 8 . 2 1.3443 . . . . . . . . . . . bmse001279 5 9 . 1 11.6934 . . . . . . . . . . . bmse001279 5 9 . 2 0.9661 . . . . . . . . . . . bmse001279 5 stop_ save_