######################### # 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 bmse001288 _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 . . . . . . bmse001288 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 . . bmse001288 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 . . . bmse001288 1 2 . . . bmse001288 1 3 . . . bmse001288 1 4 . . . bmse001288 1 5 . . . bmse001288 1 6 . . . bmse001288 1 7 . . . bmse001288 1 8 . . . bmse001288 1 9 . . . bmse001288 1 10 . . . bmse001288 1 11 . . . bmse001288 1 12 . . . bmse001288 1 13 . . . bmse001288 1 14 . . . bmse001288 1 15 . . . bmse001288 1 16 . . . bmse001288 1 17 . . . bmse001288 1 18 . . . bmse001288 1 19 . . . bmse001288 1 20 . . . bmse001288 1 21 . . . bmse001288 1 22 . . . bmse001288 1 23 . . . bmse001288 1 24 . . . bmse001288 1 25 . . . bmse001288 1 26 . . . bmse001288 1 27 . . . bmse001288 1 28 . . . bmse001288 1 29 . . . bmse001288 1 30 . . . bmse001288 1 31 . . . bmse001288 1 32 . . . bmse001288 1 33 . . . bmse001288 1 34 . . . bmse001288 1 35 . . . bmse001288 1 36 . . . bmse001288 1 37 . . . bmse001288 1 38 . . . bmse001288 1 39 . . . bmse001288 1 40 . . . bmse001288 1 41 . . . bmse001288 1 42 . . . bmse001288 1 43 . . . bmse001288 1 44 . . . bmse001288 1 45 . . . bmse001288 1 46 . . . bmse001288 1 47 . . . bmse001288 1 48 . . . bmse001288 1 49 . . . bmse001288 1 50 . . . bmse001288 1 51 . . . bmse001288 1 52 . . . bmse001288 1 53 . . . bmse001288 1 54 . . . bmse001288 1 55 . . . bmse001288 1 56 . . . bmse001288 1 57 . . . bmse001288 1 58 . . . bmse001288 1 59 . . . bmse001288 1 60 . . . bmse001288 1 61 . . . bmse001288 1 62 . . . bmse001288 1 63 . . . bmse001288 1 64 . . . bmse001288 1 65 . . . bmse001288 1 66 . . . bmse001288 1 67 . . . bmse001288 1 68 . . . bmse001288 1 69 . . . bmse001288 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 . 0.69 . 'relative height' bmse001288 1 2 . 0.88 . 'relative height' bmse001288 1 3 . 2.98 . 'relative height' bmse001288 1 4 . 2.94 . 'relative height' bmse001288 1 5 . 2.18 . 'relative height' bmse001288 1 6 . 2.09 . 'relative height' bmse001288 1 7 . 0.65 . 'relative height' bmse001288 1 8 . 0.72 . 'relative height' bmse001288 1 9 . 10.43 . 'relative height' bmse001288 1 10 . 1.50 . 'relative height' bmse001288 1 11 . 1.62 . 'relative height' bmse001288 1 12 . 0.97 . 'relative height' bmse001288 1 13 . 1.18 . 'relative height' bmse001288 1 14 . 1.33 . 'relative height' bmse001288 1 15 . 1.24 . 'relative height' bmse001288 1 16 . 1.55 . 'relative height' bmse001288 1 17 . 1.62 . 'relative height' bmse001288 1 18 . 0.47 . 'relative height' bmse001288 1 19 . 1.08 . 'relative height' bmse001288 1 20 . 1.54 . 'relative height' bmse001288 1 21 . 1.17 . 'relative height' bmse001288 1 22 . 0.61 . 'relative height' bmse001288 1 23 . 1.19 . 'relative height' bmse001288 1 24 . 1.33 . 'relative height' bmse001288 1 25 . 1.10 . 'relative height' bmse001288 1 26 . 1.11 . 'relative height' bmse001288 1 27 . 0.67 . 'relative height' bmse001288 1 28 . 0.78 . 'relative height' bmse001288 1 29 . 0.94 . 'relative height' bmse001288 1 30 . 2.11 . 'relative height' bmse001288 1 31 . 2.80 . 'relative height' bmse001288 1 32 . 2.30 . 'relative height' bmse001288 1 33 . 1.39 . 'relative height' bmse001288 1 34 . 1.90 . 'relative height' bmse001288 1 35 . 1.23 . 'relative height' bmse001288 1 36 . 0.95 . 'relative height' bmse001288 1 37 . 0.72 . 'relative height' bmse001288 1 38 . 0.81 . 'relative height' bmse001288 1 39 . 0.70 . 'relative height' bmse001288 1 40 . 0.67 . 'relative height' bmse001288 1 41 . 0.61 . 'relative height' bmse001288 1 42 . 0.35 . 'relative height' bmse001288 1 43 . 0.43 . 'relative height' bmse001288 1 44 . 0.47 . 'relative height' bmse001288 1 45 . 0.45 . 'relative height' bmse001288 1 46 . 0.43 . 'relative height' bmse001288 1 47 . 0.62 . 'relative height' bmse001288 1 48 . 0.62 . 'relative height' bmse001288 1 49 . 0.61 . 'relative height' bmse001288 1 50 . 0.54 . 'relative height' bmse001288 1 51 . 0.77 . 'relative height' bmse001288 1 52 . 0.82 . 'relative height' bmse001288 1 53 . 0.82 . 'relative height' bmse001288 1 54 . 0.77 . 'relative height' bmse001288 1 55 . 0.34 . 'relative height' bmse001288 1 56 . 0.37 . 'relative height' bmse001288 1 57 . 0.41 . 'relative height' bmse001288 1 58 . 0.42 . 'relative height' bmse001288 1 59 . 0.55 . 'relative height' bmse001288 1 60 . 0.58 . 'relative height' bmse001288 1 61 . 0.57 . 'relative height' bmse001288 1 62 . 0.56 . 'relative height' bmse001288 1 63 . 0.39 . 'relative height' bmse001288 1 64 . 0.37 . 'relative height' bmse001288 1 65 . 0.32 . 'relative height' bmse001288 1 66 . 0.30 . 'relative height' bmse001288 1 67 . 15.00 . 'relative height' bmse001288 1 68 . 13.26 . 'relative height' bmse001288 1 69 . 0.23 . 'relative height' bmse001288 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 4.3605 . . . . . . . . . . . bmse001288 1 2 . 1 4.3579 . . . . . . . . . . . bmse001288 1 3 . 1 4.3372 . . . . . . . . . . . bmse001288 1 4 . 1 4.3347 . . . . . . . . . . . bmse001288 1 5 . 1 4.3249 . . . . . . . . . . . bmse001288 1 6 . 1 4.3155 . . . . . . . . . . . bmse001288 1 7 . 1 4.3017 . . . . . . . . . . . bmse001288 1 8 . 1 4.2922 . . . . . . . . . . . bmse001288 1 9 . 1 3.3413 . . . . . . . . . . . bmse001288 1 10 . 1 2.9672 . . . . . . . . . . . bmse001288 1 11 . 1 2.9535 . . . . . . . . . . . bmse001288 1 12 . 1 2.7208 . . . . . . . . . . . bmse001288 1 13 . 1 2.6911 . . . . . . . . . . . bmse001288 1 14 . 1 2.6879 . . . . . . . . . . . bmse001288 1 15 . 1 2.6582 . . . . . . . . . . . bmse001288 1 16 . 1 2.6426 . . . . . . . . . . . bmse001288 1 17 . 1 2.6336 . . . . . . . . . . . bmse001288 1 18 . 1 2.5097 . . . . . . . . . . . bmse001288 1 19 . 1 2.5061 . . . . . . . . . . . bmse001288 1 20 . 1 2.5025 . . . . . . . . . . . bmse001288 1 21 . 1 2.4989 . . . . . . . . . . . bmse001288 1 22 . 1 2.4954 . . . . . . . . . . . bmse001288 1 23 . 1 2.3149 . . . . . . . . . . . bmse001288 1 24 . 1 2.3001 . . . . . . . . . . . bmse001288 1 25 . 1 2.2817 . . . . . . . . . . . bmse001288 1 26 . 1 2.2668 . . . . . . . . . . . bmse001288 1 27 . 1 2.1111 . . . . . . . . . . . bmse001288 1 28 . 1 2.0981 . . . . . . . . . . . bmse001288 1 29 . 1 2.0818 . . . . . . . . . . . bmse001288 1 30 . 1 2.0658 . . . . . . . . . . . bmse001288 1 31 . 1 2.0370 . . . . . . . . . . . bmse001288 1 32 . 1 1.9630 . . . . . . . . . . . bmse001288 1 33 . 1 1.9345 . . . . . . . . . . . bmse001288 1 34 . 1 1.8789 . . . . . . . . . . . bmse001288 1 35 . 1 1.8726 . . . . . . . . . . . bmse001288 1 36 . 1 1.8685 . . . . . . . . . . . bmse001288 1 37 . 1 1.8545 . . . . . . . . . . . bmse001288 1 38 . 1 1.8422 . . . . . . . . . . . bmse001288 1 39 . 1 1.8390 . . . . . . . . . . . bmse001288 1 40 . 1 1.8273 . . . . . . . . . . . bmse001288 1 41 . 1 1.8131 . . . . . . . . . . . bmse001288 1 42 . 1 1.7994 . . . . . . . . . . . bmse001288 1 43 . 1 1.7042 . . . . . . . . . . . bmse001288 1 44 . 1 1.6971 . . . . . . . . . . . bmse001288 1 45 . 1 1.6919 . . . . . . . . . . . bmse001288 1 46 . 1 1.6845 . . . . . . . . . . . bmse001288 1 47 . 1 1.6768 . . . . . . . . . . . bmse001288 1 48 . 1 1.6695 . . . . . . . . . . . bmse001288 1 49 . 1 1.6644 . . . . . . . . . . . bmse001288 1 50 . 1 1.6573 . . . . . . . . . . . bmse001288 1 51 . 1 1.5778 . . . . . . . . . . . bmse001288 1 52 . 1 1.5630 . . . . . . . . . . . bmse001288 1 53 . 1 1.5487 . . . . . . . . . . . bmse001288 1 54 . 1 1.5338 . . . . . . . . . . . bmse001288 1 55 . 1 1.4822 . . . . . . . . . . . bmse001288 1 56 . 1 1.4765 . . . . . . . . . . . bmse001288 1 57 . 1 1.4692 . . . . . . . . . . . bmse001288 1 58 . 1 1.4633 . . . . . . . . . . . bmse001288 1 59 . 1 1.4557 . . . . . . . . . . . bmse001288 1 60 . 1 1.4502 . . . . . . . . . . . bmse001288 1 61 . 1 1.4425 . . . . . . . . . . . bmse001288 1 62 . 1 1.4371 . . . . . . . . . . . bmse001288 1 63 . 1 1.4293 . . . . . . . . . . . bmse001288 1 64 . 1 1.4235 . . . . . . . . . . . bmse001288 1 65 . 1 1.4162 . . . . . . . . . . . bmse001288 1 66 . 1 1.4103 . . . . . . . . . . . bmse001288 1 67 . 1 1.2219 . . . . . . . . . . . bmse001288 1 68 . 1 1.1465 . . . . . . . . . . . bmse001288 1 69 . 1 1.0955 . . . . . . . . . . . bmse001288 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 bmse001288 _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 . . . . . . bmse001288 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 . . bmse001288 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 . . . bmse001288 2 2 . . . bmse001288 2 3 . . . bmse001288 2 4 . . . bmse001288 2 5 . . . bmse001288 2 6 . . . bmse001288 2 7 . . . bmse001288 2 8 . . . bmse001288 2 9 . . . bmse001288 2 10 . . . bmse001288 2 11 . . . bmse001288 2 12 . . . bmse001288 2 13 . . . bmse001288 2 14 . . . bmse001288 2 15 . . . bmse001288 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 . 0.38 . 'relative height' bmse001288 2 2 . 0.39 . 'relative height' bmse001288 2 3 . 0.70 . 'relative height' bmse001288 2 4 . 0.79 . 'relative height' bmse001288 2 5 . 0.81 . 'relative height' bmse001288 2 6 . 0.73 . 'relative height' bmse001288 2 7 . 0.70 . 'relative height' bmse001288 2 8 . 0.90 . 'relative height' bmse001288 2 9 . 0.90 . 'relative height' bmse001288 2 10 . 0.70 . 'relative height' bmse001288 2 11 . 1.38 . 'relative height' bmse001288 2 12 . 0.89 . 'relative height' bmse001288 2 13 . 0.75 . 'relative height' bmse001288 2 14 . 0.85 . 'relative height' bmse001288 2 15 . 0.72 . 'relative height' bmse001288 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 . 1 216.8222 . . . . . . . . . . . bmse001288 2 2 . 1 174.0852 . . . . . . . . . . . bmse001288 2 3 . 1 64.7460 . . . . . . . . . . . bmse001288 2 4 . 1 51.9027 . . . . . . . . . . . bmse001288 2 5 . 1 51.0638 . . . . . . . . . . . bmse001288 2 6 . 1 50.5941 . . . . . . . . . . . bmse001288 2 7 . 1 49.0809 . . . . . . . . . . . bmse001288 2 8 . 1 47.9737 . . . . . . . . . . . bmse001288 2 9 . 1 44.9004 . . . . . . . . . . . bmse001288 2 10 . 1 42.7346 . . . . . . . . . . . bmse001288 2 11 . 1 39.6562 . . . . . . . . . . . bmse001288 2 12 . 1 34.2180 . . . . . . . . . . . bmse001288 2 13 . 1 27.7359 . . . . . . . . . . . bmse001288 2 14 . 1 26.6750 . . . . . . . . . . . bmse001288 2 15 . 1 18.6797 . . . . . . . . . . . bmse001288 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 . . . . 12 216.8222 1 . 1 1 1 BMET001288 C12 . . . bmse001288 2 2 1 . . . . 13 174.0852 1 . 1 1 1 BMET001288 C13 . . . bmse001288 2 3 1 . . . . 6 64.7460 1 . 1 1 1 BMET001288 C6 . . . bmse001288 2 4 1 . . . . 10 51.9027 1 . 1 1 1 BMET001288 C10 . . . bmse001288 2 5 1 . . . . 11 51.0638 1 . 1 1 1 BMET001288 C11 . . . bmse001288 2 6 1 . . . . 7 50.5941 1 . 1 1 1 BMET001288 C7 . . . bmse001288 2 7 1 . . . . 15 49.0809 1 . 1 1 1 BMET001288 C15 . . . bmse001288 2 8 1 . . . . 8 47.9737 1 . 1 1 1 BMET001288 C8 . . . bmse001288 2 9 1 . . . . 9 44.9004 1 . 1 1 1 BMET001288 C9 . . . bmse001288 2 10 1 . . . . 7 42.7346 1 . 1 1 1 BMET001288 C7 . . . bmse001288 2 11 1 . . . . 14 39.6562 1 . 1 1 1 BMET001288 C14 . . . bmse001288 2 12 1 . . . . 1 34.2180 1 . 1 1 1 BMET001288 C1 . . . bmse001288 2 13 1 . . . . 3 27.7359 1 . 1 1 1 BMET001288 C3 . . . bmse001288 2 14 1 . . . . 2 26.6750 1 . 1 1 1 BMET001288 C2 . . . bmse001288 2 15 1 . . . . 4 18.6797 1 . 1 1 1 BMET001288 C4 . . . bmse001288 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 bmse001288 _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 . . . . . . bmse001288 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 . . bmse001288 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 . . . bmse001288 3 2 . . . bmse001288 3 3 . . . bmse001288 3 4 . . . bmse001288 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 . 13.98 . 'relative height' bmse001288 3 2 . 15.00 . 'relative height' bmse001288 3 3 . 14.88 . 'relative height' bmse001288 3 4 . 14.80 . 'relative height' bmse001288 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 51.8939 . . . . . . . . . . . bmse001288 3 2 . 1 51.0565 . . . . . . . . . . . bmse001288 3 3 . 1 47.9674 . . . . . . . . . . . bmse001288 3 4 . 1 44.8926 . . . . . . . . . . . bmse001288 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 bmse001288 _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 . . . . . . bmse001288 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 . . bmse001288 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 . . . bmse001288 4 2 . . . bmse001288 4 3 . . . bmse001288 4 4 . . . bmse001288 4 5 . . . bmse001288 4 6 . . . bmse001288 4 7 . . . bmse001288 4 8 . . . bmse001288 4 9 . . . bmse001288 4 10 . . . bmse001288 4 11 . . . bmse001288 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 . -8.88 . 'relative height' bmse001288 4 2 . 7.15 . 'relative height' bmse001288 4 3 . 7.18 . 'relative height' bmse001288 4 4 . -11.20 . 'relative height' bmse001288 4 5 . 5.20 . 'relative height' bmse001288 4 6 . 7.19 . 'relative height' bmse001288 4 7 . -7.95 . 'relative height' bmse001288 4 8 . 15.00 . 'relative height' bmse001288 4 9 . -10.23 . 'relative height' bmse001288 4 10 . 10.71 . 'relative height' bmse001288 4 11 . -10.59 . 'relative height' bmse001288 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 64.7447 . . . . . . . . . . . bmse001288 4 2 . 1 51.8983 . . . . . . . . . . . bmse001288 4 3 . 1 51.0603 . . . . . . . . . . . bmse001288 4 4 . 1 50.5905 . . . . . . . . . . . bmse001288 4 5 . 1 47.9727 . . . . . . . . . . . bmse001288 4 6 . 1 44.8961 . . . . . . . . . . . bmse001288 4 7 . 1 42.7333 . . . . . . . . . . . bmse001288 4 8 . 1 34.2151 . . . . . . . . . . . bmse001288 4 9 . 1 27.7329 . . . . . . . . . . . bmse001288 4 10 . 1 26.6714 . . . . . . . . . . . bmse001288 4 11 . 1 18.6781 . . . . . . . . . . . bmse001288 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 bmse001288 _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 . . . . . . bmse001288 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001288 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 . . bmse001288 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 . . . bmse001288 5 2 . . . bmse001288 5 3 . . . bmse001288 5 4 . . . bmse001288 5 5 . . . bmse001288 5 6 . . . bmse001288 5 7 . . . bmse001288 5 8 . . . bmse001288 5 9 . . . bmse001288 5 10 . . . bmse001288 5 11 . . . bmse001288 5 12 . . . bmse001288 5 13 . . . bmse001288 5 14 . . . bmse001288 5 15 . . . bmse001288 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 . 533578.43 . 'relative height' bmse001288 5 2 . 117293.34 . 'relative height' bmse001288 5 3 . 240618.93 . 'relative height' bmse001288 5 4 . 196351.87 . 'relative height' bmse001288 5 5 . 219486.40 . 'relative height' bmse001288 5 6 . 254405.26 . 'relative height' bmse001288 5 7 . 231204.43 . 'relative height' bmse001288 5 8 . 117424.61 . 'relative height' bmse001288 5 9 . 116988.31 . 'relative height' bmse001288 5 10 . 628698.41 . 'relative height' bmse001288 5 11 . 111753.86 . 'relative height' bmse001288 5 12 . 134670.79 . 'relative height' bmse001288 5 13 . 563550.19 . 'relative height' bmse001288 5 14 . 98260.45 . 'relative height' bmse001288 5 15 . 124005.12 . 'relative height' bmse001288 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 64.7202 . . . . . . . . . . . bmse001288 5 1 . 2 4.3211 . . . . . . . . . . . bmse001288 5 2 . 1 51.8680 . . . . . . . . . . . bmse001288 5 2 . 2 1.5603 . . . . . . . . . . . bmse001288 5 3 . 1 51.0522 . . . . . . . . . . . bmse001288 5 3 . 2 2.6290 . . . . . . . . . . . bmse001288 5 4 . 1 50.5369 . . . . . . . . . . . bmse001288 5 4 . 2 1.9481 . . . . . . . . . . . bmse001288 5 5 . 1 50.4511 . . . . . . . . . . . bmse001288 5 5 . 2 2.0366 . . . . . . . . . . . bmse001288 5 6 . 1 48.0036 . . . . . . . . . . . bmse001288 5 6 . 2 1.8717 . . . . . . . . . . . bmse001288 5 7 . 1 44.9122 . . . . . . . . . . . bmse001288 5 7 . 2 2.9496 . . . . . . . . . . . bmse001288 5 8 . 1 42.7224 . . . . . . . . . . . bmse001288 5 8 . 2 2.2870 . . . . . . . . . . . bmse001288 5 9 . 1 42.6795 . . . . . . . . . . . bmse001288 5 9 . 2 2.6839 . . . . . . . . . . . bmse001288 5 10 . 1 34.1365 . . . . . . . . . . . bmse001288 5 10 . 2 1.2139 . . . . . . . . . . . bmse001288 5 11 . 1 27.7259 . . . . . . . . . . . bmse001288 5 11 . 2 1.4370 . . . . . . . . . . . bmse001288 5 12 . 1 27.6724 . . . . . . . . . . . bmse001288 5 12 . 2 1.6715 . . . . . . . . . . . bmse001288 5 13 . 1 26.7109 . . . . . . . . . . . bmse001288 5 13 . 2 1.1383 . . . . . . . . . . . bmse001288 5 14 . 1 18.6442 . . . . . . . . . . . bmse001288 5 14 . 2 1.8341 . . . . . . . . . . . bmse001288 5 15 . 1 18.6976 . . . . . . . . . . . bmse001288 5 15 . 2 2.0799 . . . . . . . . . . . bmse001288 5 stop_ save_