######################### # 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 bmse001219 _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 . . . . . . bmse001219 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 . . bmse001219 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 . . . bmse001219 1 2 . . . bmse001219 1 3 . . . bmse001219 1 4 . . . bmse001219 1 5 . . . bmse001219 1 6 . . . bmse001219 1 7 . . . bmse001219 1 8 . . . bmse001219 1 9 . . . bmse001219 1 10 . . . bmse001219 1 11 . . . bmse001219 1 12 . . . bmse001219 1 13 . . . bmse001219 1 14 . . . bmse001219 1 15 . . . bmse001219 1 16 . . . bmse001219 1 17 . . . bmse001219 1 18 . . . bmse001219 1 19 . . . bmse001219 1 20 . . . bmse001219 1 21 . . . bmse001219 1 22 . . . bmse001219 1 23 . . . bmse001219 1 24 . . . bmse001219 1 25 . . . bmse001219 1 26 . . . bmse001219 1 27 . . . bmse001219 1 28 . . . bmse001219 1 29 . . . bmse001219 1 30 . . . bmse001219 1 31 . . . bmse001219 1 32 . . . bmse001219 1 33 . . . bmse001219 1 34 . . . bmse001219 1 35 . . . bmse001219 1 36 . . . bmse001219 1 37 . . . bmse001219 1 38 . . . bmse001219 1 39 . . . bmse001219 1 40 . . . bmse001219 1 41 . . . bmse001219 1 42 . . . bmse001219 1 43 . . . bmse001219 1 44 . . . bmse001219 1 45 . . . bmse001219 1 46 . . . bmse001219 1 47 . . . bmse001219 1 48 . . . bmse001219 1 49 . . . bmse001219 1 50 . . . bmse001219 1 51 . . . bmse001219 1 52 . . . bmse001219 1 53 . . . bmse001219 1 54 . . . bmse001219 1 55 . . . bmse001219 1 56 . . . bmse001219 1 57 . . . bmse001219 1 58 . . . bmse001219 1 59 . . . bmse001219 1 60 . . . bmse001219 1 61 . . . bmse001219 1 62 . . . bmse001219 1 63 . . . bmse001219 1 64 . . . bmse001219 1 65 . . . bmse001219 1 66 . . . bmse001219 1 67 . . . bmse001219 1 68 . . . bmse001219 1 69 . . . bmse001219 1 70 . . . bmse001219 1 71 . . . bmse001219 1 72 . . . bmse001219 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 . 1.93 . 'relative height' bmse001219 1 2 . 1.85 . 'relative height' bmse001219 1 3 . 2.00 . 'relative height' bmse001219 1 4 . 2.08 . 'relative height' bmse001219 1 5 . 1.95 . 'relative height' bmse001219 1 6 . 0.38 . 'relative height' bmse001219 1 7 . 0.22 . 'relative height' bmse001219 1 8 . 0.66 . 'relative height' bmse001219 1 9 . 0.36 . 'relative height' bmse001219 1 10 . 0.37 . 'relative height' bmse001219 1 11 . 0.29 . 'relative height' bmse001219 1 12 . 0.41 . 'relative height' bmse001219 1 13 . 0.51 . 'relative height' bmse001219 1 14 . 0.36 . 'relative height' bmse001219 1 15 . 0.35 . 'relative height' bmse001219 1 16 . 0.59 . 'relative height' bmse001219 1 17 . 0.55 . 'relative height' bmse001219 1 18 . 0.66 . 'relative height' bmse001219 1 19 . 0.63 . 'relative height' bmse001219 1 20 . 0.50 . 'relative height' bmse001219 1 21 . 0.51 . 'relative height' bmse001219 1 22 . 0.26 . 'relative height' bmse001219 1 23 . 0.18 . 'relative height' bmse001219 1 24 . 1.61 . 'relative height' bmse001219 1 25 . 1.28 . 'relative height' bmse001219 1 26 . 1.32 . 'relative height' bmse001219 1 27 . 1.74 . 'relative height' bmse001219 1 28 . 1.36 . 'relative height' bmse001219 1 29 . 1.19 . 'relative height' bmse001219 1 30 . 0.33 . 'relative height' bmse001219 1 31 . 0.39 . 'relative height' bmse001219 1 32 . 0.84 . 'relative height' bmse001219 1 33 . 0.88 . 'relative height' bmse001219 1 34 . 0.65 . 'relative height' bmse001219 1 35 . 0.64 . 'relative height' bmse001219 1 36 . 0.72 . 'relative height' bmse001219 1 37 . 0.77 . 'relative height' bmse001219 1 38 . 0.79 . 'relative height' bmse001219 1 39 . 0.73 . 'relative height' bmse001219 1 40 . 0.44 . 'relative height' bmse001219 1 41 . 0.43 . 'relative height' bmse001219 1 42 . 0.42 . 'relative height' bmse001219 1 43 . 0.42 . 'relative height' bmse001219 1 44 . 0.62 . 'relative height' bmse001219 1 45 . 15.00 . 'relative height' bmse001219 1 46 . 0.26 . 'relative height' bmse001219 1 47 . 1.30 . 'relative height' bmse001219 1 48 . 0.64 . 'relative height' bmse001219 1 49 . 0.46 . 'relative height' bmse001219 1 50 . 0.37 . 'relative height' bmse001219 1 51 . 0.48 . 'relative height' bmse001219 1 52 . 8.04 . 'relative height' bmse001219 1 53 . 7.88 . 'relative height' bmse001219 1 54 . 0.29 . 'relative height' bmse001219 1 55 . 0.72 . 'relative height' bmse001219 1 56 . 0.71 . 'relative height' bmse001219 1 57 . 0.67 . 'relative height' bmse001219 1 58 . 0.60 . 'relative height' bmse001219 1 59 . 0.33 . 'relative height' bmse001219 1 60 . 0.44 . 'relative height' bmse001219 1 61 . 0.51 . 'relative height' bmse001219 1 62 . 0.46 . 'relative height' bmse001219 1 63 . 0.55 . 'relative height' bmse001219 1 64 . 0.55 . 'relative height' bmse001219 1 65 . 0.44 . 'relative height' bmse001219 1 66 . 0.49 . 'relative height' bmse001219 1 67 . 0.53 . 'relative height' bmse001219 1 68 . 0.31 . 'relative height' bmse001219 1 69 . 0.28 . 'relative height' bmse001219 1 70 . 0.51 . 'relative height' bmse001219 1 71 . 0.51 . 'relative height' bmse001219 1 72 . 10.44 . 'relative height' bmse001219 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 6.3731 . . . . . . . . . . . bmse001219 1 2 . 1 6.3679 . . . . . . . . . . . bmse001219 1 3 . 1 5.9191 . . . . . . . . . . . bmse001219 1 4 . 1 5.9180 . . . . . . . . . . . bmse001219 1 5 . 1 5.9140 . . . . . . . . . . . bmse001219 1 6 . 1 5.3635 . . . . . . . . . . . bmse001219 1 7 . 1 5.3567 . . . . . . . . . . . bmse001219 1 8 . 1 5.3443 . . . . . . . . . . . bmse001219 1 9 . 1 5.3241 . . . . . . . . . . . bmse001219 1 10 . 1 5.1111 . . . . . . . . . . . bmse001219 1 11 . 1 5.0922 . . . . . . . . . . . bmse001219 1 12 . 1 4.1299 . . . . . . . . . . . bmse001219 1 13 . 1 4.1163 . . . . . . . . . . . bmse001219 1 14 . 1 4.1003 . . . . . . . . . . . bmse001219 1 15 . 1 3.0685 . . . . . . . . . . . bmse001219 1 16 . 1 3.0630 . . . . . . . . . . . bmse001219 1 17 . 1 3.0567 . . . . . . . . . . . bmse001219 1 18 . 1 3.0503 . . . . . . . . . . . bmse001219 1 19 . 1 3.0426 . . . . . . . . . . . bmse001219 1 20 . 1 3.0361 . . . . . . . . . . . bmse001219 1 21 . 1 3.0299 . . . . . . . . . . . bmse001219 1 22 . 1 3.0243 . . . . . . . . . . . bmse001219 1 23 . 1 2.7170 . . . . . . . . . . . bmse001219 1 24 . 1 2.6933 . . . . . . . . . . . bmse001219 1 25 . 1 2.6807 . . . . . . . . . . . bmse001219 1 26 . 1 2.6774 . . . . . . . . . . . bmse001219 1 27 . 1 2.6652 . . . . . . . . . . . bmse001219 1 28 . 1 2.6585 . . . . . . . . . . . bmse001219 1 29 . 1 2.6551 . . . . . . . . . . . bmse001219 1 30 . 1 2.3701 . . . . . . . . . . . bmse001219 1 31 . 1 2.3584 . . . . . . . . . . . bmse001219 1 32 . 1 2.3450 . . . . . . . . . . . bmse001219 1 33 . 1 2.3332 . . . . . . . . . . . bmse001219 1 34 . 1 2.3201 . . . . . . . . . . . bmse001219 1 35 . 1 2.3084 . . . . . . . . . . . bmse001219 1 36 . 1 2.2794 . . . . . . . . . . . bmse001219 1 37 . 1 2.2748 . . . . . . . . . . . bmse001219 1 38 . 1 2.2685 . . . . . . . . . . . bmse001219 1 39 . 1 2.2637 . . . . . . . . . . . bmse001219 1 40 . 1 2.2542 . . . . . . . . . . . bmse001219 1 41 . 1 2.2494 . . . . . . . . . . . bmse001219 1 42 . 1 2.2431 . . . . . . . . . . . bmse001219 1 43 . 1 2.2384 . . . . . . . . . . . bmse001219 1 44 . 1 2.1290 . . . . . . . . . . . bmse001219 1 45 . 1 2.0951 . . . . . . . . . . . bmse001219 1 46 . 1 2.0823 . . . . . . . . . . . bmse001219 1 47 . 1 2.0731 . . . . . . . . . . . bmse001219 1 48 . 1 2.0647 . . . . . . . . . . . bmse001219 1 49 . 1 2.0570 . . . . . . . . . . . bmse001219 1 50 . 1 2.0486 . . . . . . . . . . . bmse001219 1 51 . 1 2.0392 . . . . . . . . . . . bmse001219 1 52 . 1 1.8533 . . . . . . . . . . . bmse001219 1 53 . 1 1.8512 . . . . . . . . . . . bmse001219 1 54 . 1 1.6010 . . . . . . . . . . . bmse001219 1 55 . 1 1.5815 . . . . . . . . . . . bmse001219 1 56 . 1 1.5638 . . . . . . . . . . . bmse001219 1 57 . 1 1.5534 . . . . . . . . . . . bmse001219 1 58 . 1 1.5358 . . . . . . . . . . . bmse001219 1 59 . 1 1.4923 . . . . . . . . . . . bmse001219 1 60 . 1 1.4812 . . . . . . . . . . . bmse001219 1 61 . 1 1.4680 . . . . . . . . . . . bmse001219 1 62 . 1 1.4655 . . . . . . . . . . . bmse001219 1 63 . 1 1.4580 . . . . . . . . . . . bmse001219 1 64 . 1 1.4568 . . . . . . . . . . . bmse001219 1 65 . 1 1.4447 . . . . . . . . . . . bmse001219 1 66 . 1 1.4424 . . . . . . . . . . . bmse001219 1 67 . 1 1.4315 . . . . . . . . . . . bmse001219 1 68 . 1 1.4179 . . . . . . . . . . . bmse001219 1 69 . 1 1.4069 . . . . . . . . . . . bmse001219 1 70 . 1 1.3845 . . . . . . . . . . . bmse001219 1 71 . 1 1.3703 . . . . . . . . . . . bmse001219 1 72 . 1 1.3069 . . . . . . . . . . . bmse001219 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 bmse001219 _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 . . . . . . bmse001219 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 . . bmse001219 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 17 . . . bmse001219 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 17 . 0.09 . 'relative height' bmse001219 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 17 . 1 77.9700 . . . . . . . . . . . bmse001219 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 17 1 . . . . 13 77.9700 1 . 1 1 1 BMET001219 C13 . . . bmse001219 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 bmse001219 _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 . . . . . . bmse001219 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 . . bmse001219 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 . . . bmse001219 3 2 . . . bmse001219 3 3 . . . bmse001219 3 4 . . . bmse001219 3 5 . . . bmse001219 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 . 1.50 . 'relative height' bmse001219 3 2 . 13.01 . 'relative height' bmse001219 3 3 . 15.00 . 'relative height' bmse001219 3 4 . 0.71 . 'relative height' bmse001219 3 5 . 3.42 . 'relative height' bmse001219 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 . 1 125.1598 . . . . . . . . . . . bmse001219 3 2 . 1 77.2737 . . . . . . . . . . . bmse001219 3 3 . 1 72.0887 . . . . . . . . . . . bmse001219 3 4 . 1 65.8708 . . . . . . . . . . . bmse001219 3 5 . 1 51.6292 . . . . . . . . . . . bmse001219 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 bmse001219 _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 . . . . . . bmse001219 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 . . bmse001219 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 . . . bmse001219 4 2 . . . bmse001219 4 3 . . . bmse001219 4 4 . . . bmse001219 4 5 . . . bmse001219 4 6 . . . bmse001219 4 7 . . . bmse001219 4 8 . . . bmse001219 4 9 . . . bmse001219 4 10 . . . bmse001219 4 11 . . . bmse001219 4 12 . . . bmse001219 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 . -11.94 . 'relative height' bmse001219 4 2 . 0.99 . 'relative height' bmse001219 4 3 . 9.53 . 'relative height' bmse001219 4 4 . 8.19 . 'relative height' bmse001219 4 5 . 0.46 . 'relative height' bmse001219 4 6 . 2.06 . 'relative height' bmse001219 4 7 . -13.32 . 'relative height' bmse001219 4 8 . -7.86 . 'relative height' bmse001219 4 9 . -2.00 . 'relative height' bmse001219 4 10 . 15.00 . 'relative height' bmse001219 4 11 . 11.36 . 'relative height' bmse001219 4 12 . 13.19 . 'relative height' bmse001219 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 . 1 126.4816 . . . . . . . . . . . bmse001219 4 2 . 1 125.1166 . . . . . . . . . . . bmse001219 4 3 . 1 77.2190 . . . . . . . . . . . bmse001219 4 4 . 1 72.0363 . . . . . . . . . . . bmse001219 4 5 . 1 65.8225 . . . . . . . . . . . bmse001219 4 6 . 1 51.5790 . . . . . . . . . . . bmse001219 4 7 . 1 46.7018 . . . . . . . . . . . bmse001219 4 8 . 1 36.4488 . . . . . . . . . . . bmse001219 4 9 . 1 22.3106 . . . . . . . . . . . bmse001219 4 10 . 1 21.0123 . . . . . . . . . . . bmse001219 4 11 . 1 17.5357 . . . . . . . . . . . bmse001219 4 12 . 1 17.2840 . . . . . . . . . . . bmse001219 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 bmse001219 _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 . . . . . . bmse001219 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001219 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 . . bmse001219 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 . . . bmse001219 5 2 . . . bmse001219 5 3 . . . bmse001219 5 4 . . . bmse001219 5 5 . . . bmse001219 5 6 . . . bmse001219 5 7 . . . bmse001219 5 8 . . . bmse001219 5 9 . . . bmse001219 5 10 . . . bmse001219 5 11 . . . bmse001219 5 12 . . . bmse001219 5 13 . . . bmse001219 5 14 . . . bmse001219 5 15 . . . bmse001219 5 16 . . . bmse001219 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 . 205184.20 . 'relative height' bmse001219 5 2 . 163423.18 . 'relative height' bmse001219 5 3 . 109136.36 . 'relative height' bmse001219 5 4 . 176014.68 . 'relative height' bmse001219 5 5 . 127111.37 . 'relative height' bmse001219 5 6 . 133331.25 . 'relative height' bmse001219 5 7 . 164723.83 . 'relative height' bmse001219 5 8 . 124224.96 . 'relative height' bmse001219 5 9 . 100543.39 . 'relative height' bmse001219 5 10 . 137903.19 . 'relative height' bmse001219 5 11 . 102112.74 . 'relative height' bmse001219 5 12 . 66774.98 . 'relative height' bmse001219 5 13 . 86805.83 . 'relative height' bmse001219 5 14 . 353153.32 . 'relative height' bmse001219 5 15 . 306946.07 . 'relative height' bmse001219 5 16 . 386179.88 . 'relative height' bmse001219 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 . 1 126.6605 . . . . . . . . . . . bmse001219 5 1 . 2 6.3694 . . . . . . . . . . . bmse001219 5 2 . 1 126.7184 . . . . . . . . . . . bmse001219 5 2 . 2 5.9167 . . . . . . . . . . . bmse001219 5 3 . 1 125.2705 . . . . . . . . . . . bmse001219 5 3 . 2 5.1084 . . . . . . . . . . . bmse001219 5 4 . 1 77.4046 . . . . . . . . . . . bmse001219 5 4 . 2 4.1126 . . . . . . . . . . . bmse001219 5 5 . 1 72.2142 . . . . . . . . . . . bmse001219 5 5 . 2 5.3429 . . . . . . . . . . . bmse001219 5 6 . 1 65.9519 . . . . . . . . . . . bmse001219 5 6 . 2 2.6671 . . . . . . . . . . . bmse001219 5 7 . 1 51.7122 . . . . . . . . . . . bmse001219 5 7 . 2 3.0481 . . . . . . . . . . . bmse001219 5 8 . 1 46.8354 . . . . . . . . . . . bmse001219 5 8 . 2 1.5675 . . . . . . . . . . . bmse001219 5 9 . 1 46.9233 . . . . . . . . . . . bmse001219 5 9 . 2 2.6841 . . . . . . . . . . . bmse001219 5 10 . 1 36.6423 . . . . . . . . . . . bmse001219 5 10 . 2 2.2664 . . . . . . . . . . . bmse001219 5 11 . 1 36.6423 . . . . . . . . . . . bmse001219 5 11 . 2 2.3367 . . . . . . . . . . . bmse001219 5 12 . 1 22.4741 . . . . . . . . . . . bmse001219 5 12 . 2 1.4521 . . . . . . . . . . . bmse001219 5 13 . 1 22.4741 . . . . . . . . . . . bmse001219 5 13 . 2 2.0491 . . . . . . . . . . . bmse001219 5 14 . 1 21.1625 . . . . . . . . . . . bmse001219 5 14 . 2 2.0957 . . . . . . . . . . . bmse001219 5 15 . 1 17.7595 . . . . . . . . . . . bmse001219 5 15 . 2 1.3122 . . . . . . . . . . . bmse001219 5 16 . 1 17.5468 . . . . . . . . . . . bmse001219 5 16 . 2 1.8501 . . . . . . . . . . . bmse001219 5 stop_ save_