######################### # 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 bmse001290 _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 . . . . . . bmse001290 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 . . bmse001290 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 . . . bmse001290 1 2 . . . bmse001290 1 3 . . . bmse001290 1 4 . . . bmse001290 1 5 . . . bmse001290 1 6 . . . bmse001290 1 7 . . . bmse001290 1 8 . . . bmse001290 1 9 . . . bmse001290 1 10 . . . bmse001290 1 11 . . . bmse001290 1 12 . . . bmse001290 1 13 . . . bmse001290 1 14 . . . bmse001290 1 15 . . . bmse001290 1 16 . . . bmse001290 1 17 . . . bmse001290 1 18 . . . bmse001290 1 19 . . . bmse001290 1 20 . . . bmse001290 1 21 . . . bmse001290 1 22 . . . bmse001290 1 23 . . . bmse001290 1 24 . . . bmse001290 1 25 . . . bmse001290 1 26 . . . bmse001290 1 27 . . . bmse001290 1 28 . . . bmse001290 1 29 . . . bmse001290 1 30 . . . bmse001290 1 31 . . . bmse001290 1 32 . . . bmse001290 1 33 . . . bmse001290 1 34 . . . bmse001290 1 35 . . . bmse001290 1 36 . . . bmse001290 1 37 . . . bmse001290 1 38 . . . bmse001290 1 39 . . . bmse001290 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 . 1.52 . 'relative height' bmse001290 1 2 . 1.56 . 'relative height' bmse001290 1 3 . 0.14 . 'relative height' bmse001290 1 4 . 2.37 . 'relative height' bmse001290 1 5 . 1.19 . 'relative height' bmse001290 1 6 . 0.30 . 'relative height' bmse001290 1 7 . 0.25 . 'relative height' bmse001290 1 8 . 0.41 . 'relative height' bmse001290 1 9 . 1.26 . 'relative height' bmse001290 1 10 . 1.20 . 'relative height' bmse001290 1 11 . 1.24 . 'relative height' bmse001290 1 12 . 1.14 . 'relative height' bmse001290 1 13 . 1.17 . 'relative height' bmse001290 1 14 . 0.85 . 'relative height' bmse001290 1 15 . 1.55 . 'relative height' bmse001290 1 16 . 1.44 . 'relative height' bmse001290 1 17 . 2.95 . 'relative height' bmse001290 1 18 . 0.32 . 'relative height' bmse001290 1 19 . 1.62 . 'relative height' bmse001290 1 20 . 1.45 . 'relative height' bmse001290 1 21 . 1.21 . 'relative height' bmse001290 1 22 . 1.16 . 'relative height' bmse001290 1 23 . 0.81 . 'relative height' bmse001290 1 24 . 0.80 . 'relative height' bmse001290 1 25 . 0.82 . 'relative height' bmse001290 1 26 . 0.80 . 'relative height' bmse001290 1 27 . 0.78 . 'relative height' bmse001290 1 28 . 0.73 . 'relative height' bmse001290 1 29 . 15.00 . 'relative height' bmse001290 1 30 . 0.93 . 'relative height' bmse001290 1 31 . 2.11 . 'relative height' bmse001290 1 32 . 1.44 . 'relative height' bmse001290 1 33 . 0.49 . 'relative height' bmse001290 1 34 . 0.52 . 'relative height' bmse001290 1 35 . 0.51 . 'relative height' bmse001290 1 36 . 0.60 . 'relative height' bmse001290 1 37 . 0.30 . 'relative height' bmse001290 1 38 . 0.29 . 'relative height' bmse001290 1 39 . 0.26 . 'relative height' bmse001290 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 7.4009 . . . . . . . . . . . bmse001290 1 2 . 1 7.3841 . . . . . . . . . . . bmse001290 1 3 . 1 7.3653 . . . . . . . . . . . bmse001290 1 4 . 1 7.2603 . . . . . . . . . . . bmse001290 1 5 . 1 7.1431 . . . . . . . . . . . bmse001290 1 6 . 1 7.1387 . . . . . . . . . . . bmse001290 1 7 . 1 7.1366 . . . . . . . . . . . bmse001290 1 8 . 1 7.1309 . . . . . . . . . . . bmse001290 1 9 . 1 7.1253 . . . . . . . . . . . bmse001290 1 10 . 1 6.5641 . . . . . . . . . . . bmse001290 1 11 . 1 6.5591 . . . . . . . . . . . bmse001290 1 12 . 1 6.5473 . . . . . . . . . . . bmse001290 1 13 . 1 6.5423 . . . . . . . . . . . bmse001290 1 14 . 1 6.4672 . . . . . . . . . . . bmse001290 1 15 . 1 6.4626 . . . . . . . . . . . bmse001290 1 16 . 1 6.4547 . . . . . . . . . . . bmse001290 1 17 . 1 6.4499 . . . . . . . . . . . bmse001290 1 18 . 1 6.4449 . . . . . . . . . . . bmse001290 1 19 . 1 6.4202 . . . . . . . . . . . bmse001290 1 20 . 1 6.4152 . . . . . . . . . . . bmse001290 1 21 . 1 5.5043 . . . . . . . . . . . bmse001290 1 22 . 1 5.4908 . . . . . . . . . . . bmse001290 1 23 . 1 4.2561 . . . . . . . . . . . bmse001290 1 24 . 1 4.2464 . . . . . . . . . . . bmse001290 1 25 . 1 4.2346 . . . . . . . . . . . bmse001290 1 26 . 1 4.2340 . . . . . . . . . . . bmse001290 1 27 . 1 4.2248 . . . . . . . . . . . bmse001290 1 28 . 1 4.2237 . . . . . . . . . . . bmse001290 1 29 . 1 3.7699 . . . . . . . . . . . bmse001290 1 30 . 1 3.6431 . . . . . . . . . . . bmse001290 1 31 . 1 3.6211 . . . . . . . . . . . bmse001290 1 32 . 1 3.5992 . . . . . . . . . . . bmse001290 1 33 . 1 3.5552 . . . . . . . . . . . bmse001290 1 34 . 1 3.5451 . . . . . . . . . . . bmse001290 1 35 . 1 3.5419 . . . . . . . . . . . bmse001290 1 36 . 1 3.5321 . . . . . . . . . . . bmse001290 1 37 . 1 3.5231 . . . . . . . . . . . bmse001290 1 38 . 1 3.5199 . . . . . . . . . . . bmse001290 1 39 . 1 3.5097 . . . . . . . . . . . bmse001290 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 bmse001290 _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 . . . . . . bmse001290 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 . . bmse001290 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 . . . bmse001290 2 2 . . . bmse001290 2 3 . . . bmse001290 2 4 . . . bmse001290 2 5 . . . bmse001290 2 6 . . . bmse001290 2 7 . . . bmse001290 2 8 . . . bmse001290 2 9 . . . bmse001290 2 10 . . . bmse001290 2 11 . . . bmse001290 2 12 . . . bmse001290 2 13 . . . bmse001290 2 14 . . . bmse001290 2 15 . . . bmse001290 2 16 . . . bmse001290 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 . 0.57 . 'relative height' bmse001290 2 2 . 0.51 . 'relative height' bmse001290 2 3 . 0.68 . 'relative height' bmse001290 2 4 . 0.51 . 'relative height' bmse001290 2 5 . 1.06 . 'relative height' bmse001290 2 6 . 1.12 . 'relative height' bmse001290 2 7 . 0.56 . 'relative height' bmse001290 2 8 . 0.61 . 'relative height' bmse001290 2 9 . 1.19 . 'relative height' bmse001290 2 10 . 1.22 . 'relative height' bmse001290 2 11 . 1.29 . 'relative height' bmse001290 2 12 . 1.14 . 'relative height' bmse001290 2 13 . 1.34 . 'relative height' bmse001290 2 14 . 1.14 . 'relative height' bmse001290 2 15 . 1.26 . 'relative height' bmse001290 2 16 . 1.22 . 'relative height' bmse001290 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 . 1 161.0856 . . . . . . . . . . . bmse001290 2 2 . 1 160.6279 . . . . . . . . . . . bmse001290 2 3 . 1 156.9483 . . . . . . . . . . . bmse001290 2 4 . 1 156.6425 . . . . . . . . . . . bmse001290 2 5 . 1 132.2076 . . . . . . . . . . . bmse001290 2 6 . 1 124.7631 . . . . . . . . . . . bmse001290 2 7 . 1 119.0807 . . . . . . . . . . . bmse001290 2 8 . 1 112.6355 . . . . . . . . . . . bmse001290 2 9 . 1 109.7366 . . . . . . . . . . . bmse001290 2 10 . 1 106.3691 . . . . . . . . . . . bmse001290 2 11 . 1 103.6520 . . . . . . . . . . . bmse001290 2 12 . 1 96.8933 . . . . . . . . . . . bmse001290 2 13 . 1 78.5059 . . . . . . . . . . . bmse001290 2 14 . 1 66.5226 . . . . . . . . . . . bmse001290 2 15 . 1 55.5088 . . . . . . . . . . . bmse001290 2 16 . 1 39.4379 . . . . . . . . . . . bmse001290 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 . . . . 10 161.0856 1 . 1 1 1 BMET001290 C10 . . . bmse001290 2 2 1 . . . . 15 160.6279 1 . 1 1 1 BMET001290 C15 . . . bmse001290 2 3 1 . . . . 9 156.9483 1 . 1 1 1 BMET001290 C9 . . . bmse001290 2 4 1 . . . . 14 156.6425 1 . 1 1 1 BMET001290 C14 . . . bmse001290 2 5 1 . . . . 4 132.2076 1 . 1 1 1 BMET001290 C4 . . . bmse001290 2 6 1 . . . . 5 124.7631 1 . 1 1 1 BMET001290 C5 . . . bmse001290 2 7 1 . . . . 11 119.0807 1 . 1 1 1 BMET001290 C11 . . . bmse001290 2 8 1 . . . . 12 112.6355 1 . 1 1 1 BMET001290 C12 . . . bmse001290 2 9 1 . . . . 2 109.7366 1 . 1 1 1 BMET001290 C2 . . . bmse001290 2 10 1 . . . . 3 106.3691 1 . 1 1 1 BMET001290 C3 . . . bmse001290 2 11 1 . . . . 6 103.6520 1 . 1 1 1 BMET001290 C6 . . . bmse001290 2 12 1 . . . . 7 96.8933 1 . 1 1 1 BMET001290 C7 . . . bmse001290 2 13 1 . . . . 16 78.5059 1 . 1 1 1 BMET001290 C16 . . . bmse001290 2 14 1 . . . . 8 66.5226 1 . 1 1 1 BMET001290 C8 . . . bmse001290 2 15 1 . . . . 1 55.5088 1 . 1 1 1 BMET001290 C1 . . . bmse001290 2 16 1 . . . . 13 39.4379 1 . 1 1 1 BMET001290 C13 . . . bmse001290 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 bmse001290 _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 . . . . . . bmse001290 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 . . bmse001290 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 . . . bmse001290 3 2 . . . bmse001290 3 3 . . . bmse001290 3 4 . . . bmse001290 3 5 . . . bmse001290 3 6 . . . bmse001290 3 7 . . . bmse001290 3 8 . . . bmse001290 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 . 12.43 . 'relative height' bmse001290 3 2 . 13.29 . 'relative height' bmse001290 3 3 . 13.79 . 'relative height' bmse001290 3 4 . 15.00 . 'relative height' bmse001290 3 5 . 13.80 . 'relative height' bmse001290 3 6 . 13.67 . 'relative height' bmse001290 3 7 . 13.77 . 'relative height' bmse001290 3 8 . 13.46 . 'relative height' bmse001290 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 132.2576 . . . . . . . . . . . bmse001290 3 2 . 1 124.8134 . . . . . . . . . . . bmse001290 3 3 . 1 109.7875 . . . . . . . . . . . bmse001290 3 4 . 1 106.4206 . . . . . . . . . . . bmse001290 3 5 . 1 103.7032 . . . . . . . . . . . bmse001290 3 6 . 1 96.9460 . . . . . . . . . . . bmse001290 3 7 . 1 78.5566 . . . . . . . . . . . bmse001290 3 8 . 1 39.4902 . . . . . . . . . . . bmse001290 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 bmse001290 _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 . . . . . . bmse001290 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 . . bmse001290 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 . . . bmse001290 4 2 . . . bmse001290 4 3 . . . bmse001290 4 4 . . . bmse001290 4 5 . . . bmse001290 4 6 . . . bmse001290 4 7 . . . bmse001290 4 8 . . . bmse001290 4 9 . . . bmse001290 4 10 . . . bmse001290 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 . 4.23 . 'relative height' bmse001290 4 2 . 5.23 . 'relative height' bmse001290 4 3 . 6.69 . 'relative height' bmse001290 4 4 . 8.09 . 'relative height' bmse001290 4 5 . 7.27 . 'relative height' bmse001290 4 6 . 6.43 . 'relative height' bmse001290 4 7 . 6.19 . 'relative height' bmse001290 4 8 . -10.39 . 'relative height' bmse001290 4 9 . 15.00 . 'relative height' bmse001290 4 10 . 7.27 . 'relative height' bmse001290 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 132.2057 . . . . . . . . . . . bmse001290 4 2 . 1 124.7618 . . . . . . . . . . . bmse001290 4 3 . 1 109.7374 . . . . . . . . . . . bmse001290 4 4 . 1 106.3699 . . . . . . . . . . . bmse001290 4 5 . 1 103.6528 . . . . . . . . . . . bmse001290 4 6 . 1 96.8961 . . . . . . . . . . . bmse001290 4 7 . 1 78.5047 . . . . . . . . . . . bmse001290 4 8 . 1 66.5230 . . . . . . . . . . . bmse001290 4 9 . 1 55.5098 . . . . . . . . . . . bmse001290 4 10 . 1 39.4382 . . . . . . . . . . . bmse001290 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 bmse001290 _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 . . . . . . bmse001290 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001290 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 . . bmse001290 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 . . . bmse001290 5 2 . . . bmse001290 5 3 . . . bmse001290 5 4 . . . bmse001290 5 5 . . . bmse001290 5 6 . . . bmse001290 5 7 . . . bmse001290 5 8 . . . bmse001290 5 9 . . . bmse001290 5 10 . . . bmse001290 5 11 . . . bmse001290 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 . 166427.49 . 'relative height' bmse001290 5 2 . 174714.56 . 'relative height' bmse001290 5 3 . 206203.86 . 'relative height' bmse001290 5 4 . 253011.83 . 'relative height' bmse001290 5 5 . 304436.06 . 'relative height' bmse001290 5 6 . 254292.39 . 'relative height' bmse001290 5 7 . 309334.96 . 'relative height' bmse001290 5 8 . 204403.70 . 'relative height' bmse001290 5 9 . 120097.72 . 'relative height' bmse001290 5 10 . 533078.86 . 'relative height' bmse001290 5 11 . 111567.96 . 'relative height' bmse001290 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 132.1544 . . . . . . . . . . . bmse001290 5 1 . 2 7.3856 . . . . . . . . . . . bmse001290 5 2 . 1 124.8302 . . . . . . . . . . . bmse001290 5 2 . 2 7.1292 . . . . . . . . . . . bmse001290 5 3 . 1 109.6029 . . . . . . . . . . . bmse001290 5 3 . 2 6.5594 . . . . . . . . . . . bmse001290 5 4 . 1 106.2968 . . . . . . . . . . . bmse001290 5 4 . 2 6.4579 . . . . . . . . . . . bmse001290 5 5 . 1 103.5673 . . . . . . . . . . . bmse001290 5 5 . 2 6.4221 . . . . . . . . . . . bmse001290 5 6 . 1 96.9165 . . . . . . . . . . . bmse001290 5 6 . 2 6.4540 . . . . . . . . . . . bmse001290 5 7 . 1 78.4637 . . . . . . . . . . . bmse001290 5 7 . 2 5.4952 . . . . . . . . . . . bmse001290 5 8 . 1 66.5405 . . . . . . . . . . . bmse001290 5 8 . 2 4.2439 . . . . . . . . . . . bmse001290 5 9 . 1 66.5405 . . . . . . . . . . . bmse001290 5 9 . 2 3.6215 . . . . . . . . . . . bmse001290 5 10 . 1 55.5456 . . . . . . . . . . . bmse001290 5 10 . 2 3.7771 . . . . . . . . . . . bmse001290 5 11 . 1 39.4103 . . . . . . . . . . . bmse001290 5 11 . 2 3.5451 . . . . . . . . . . . bmse001290 5 stop_ save_