######################### # 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 bmse001250 _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 . . . . . . bmse001250 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 . . bmse001250 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 . . . bmse001250 1 2 . . . bmse001250 1 3 . . . bmse001250 1 4 . . . bmse001250 1 5 . . . bmse001250 1 6 . . . bmse001250 1 7 . . . bmse001250 1 8 . . . bmse001250 1 9 . . . bmse001250 1 10 . . . bmse001250 1 11 . . . bmse001250 1 12 . . . bmse001250 1 13 . . . bmse001250 1 14 . . . bmse001250 1 15 . . . bmse001250 1 16 . . . bmse001250 1 17 . . . bmse001250 1 18 . . . bmse001250 1 19 . . . bmse001250 1 20 . . . bmse001250 1 21 . . . bmse001250 1 22 . . . bmse001250 1 23 . . . bmse001250 1 24 . . . bmse001250 1 25 . . . bmse001250 1 26 . . . bmse001250 1 27 . . . bmse001250 1 28 . . . bmse001250 1 29 . . . bmse001250 1 30 . . . bmse001250 1 31 . . . bmse001250 1 32 . . . bmse001250 1 33 . . . bmse001250 1 34 . . . bmse001250 1 35 . . . bmse001250 1 36 . . . bmse001250 1 37 . . . bmse001250 1 38 . . . bmse001250 1 39 . . . bmse001250 1 40 . . . bmse001250 1 41 . . . bmse001250 1 42 . . . bmse001250 1 43 . . . bmse001250 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 . 3.33 . 'relative height' bmse001250 1 2 . 3.04 . 'relative height' bmse001250 1 3 . 0.86 . 'relative height' bmse001250 1 4 . 3.32 . 'relative height' bmse001250 1 5 . 2.63 . 'relative height' bmse001250 1 6 . 0.68 . 'relative height' bmse001250 1 7 . 3.02 . 'relative height' bmse001250 1 8 . 14.98 . 'relative height' bmse001250 1 9 . 14.81 . 'relative height' bmse001250 1 10 . 15.00 . 'relative height' bmse001250 1 11 . 0.24 . 'relative height' bmse001250 1 12 . 0.25 . 'relative height' bmse001250 1 13 . 0.43 . 'relative height' bmse001250 1 14 . 0.29 . 'relative height' bmse001250 1 15 . 0.26 . 'relative height' bmse001250 1 16 . 0.28 . 'relative height' bmse001250 1 17 . 0.96 . 'relative height' bmse001250 1 18 . 1.05 . 'relative height' bmse001250 1 19 . 1.20 . 'relative height' bmse001250 1 20 . 1.56 . 'relative height' bmse001250 1 21 . 0.56 . 'relative height' bmse001250 1 22 . 0.67 . 'relative height' bmse001250 1 23 . 0.56 . 'relative height' bmse001250 1 24 . 0.50 . 'relative height' bmse001250 1 25 . 0.51 . 'relative height' bmse001250 1 26 . 0.48 . 'relative height' bmse001250 1 27 . 0.59 . 'relative height' bmse001250 1 28 . 0.58 . 'relative height' bmse001250 1 29 . 0.52 . 'relative height' bmse001250 1 30 . 0.60 . 'relative height' bmse001250 1 31 . 0.64 . 'relative height' bmse001250 1 32 . 0.54 . 'relative height' bmse001250 1 33 . 0.55 . 'relative height' bmse001250 1 34 . 12.84 . 'relative height' bmse001250 1 35 . 0.49 . 'relative height' bmse001250 1 36 . 0.53 . 'relative height' bmse001250 1 37 . 0.88 . 'relative height' bmse001250 1 38 . 0.83 . 'relative height' bmse001250 1 39 . 0.82 . 'relative height' bmse001250 1 40 . 0.53 . 'relative height' bmse001250 1 41 . 0.42 . 'relative height' bmse001250 1 42 . 1.41 . 'relative height' bmse001250 1 43 . 0.64 . 'relative height' bmse001250 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 8.8482 . . . . . . . . . . . bmse001250 1 2 . 1 7.2638 . . . . . . . . . . . bmse001250 1 3 . 1 6.8716 . . . . . . . . . . . bmse001250 1 4 . 1 6.8554 . . . . . . . . . . . bmse001250 1 5 . 1 6.8447 . . . . . . . . . . . bmse001250 1 6 . 1 6.8285 . . . . . . . . . . . bmse001250 1 7 . 1 6.7033 . . . . . . . . . . . bmse001250 1 8 . 1 3.9201 . . . . . . . . . . . bmse001250 1 9 . 1 3.9098 . . . . . . . . . . . bmse001250 1 10 . 1 3.7091 . . . . . . . . . . . bmse001250 1 11 . 1 3.1964 . . . . . . . . . . . bmse001250 1 12 . 1 3.1838 . . . . . . . . . . . bmse001250 1 13 . 1 3.1737 . . . . . . . . . . . bmse001250 1 14 . 1 3.1639 . . . . . . . . . . . bmse001250 1 15 . 1 3.1515 . . . . . . . . . . . bmse001250 1 16 . 1 3.1395 . . . . . . . . . . . bmse001250 1 17 . 1 3.0621 . . . . . . . . . . . bmse001250 1 18 . 1 3.0552 . . . . . . . . . . . bmse001250 1 19 . 1 3.0355 . . . . . . . . . . . bmse001250 1 20 . 1 3.0291 . . . . . . . . . . . bmse001250 1 21 . 1 3.0200 . . . . . . . . . . . bmse001250 1 22 . 1 3.0073 . . . . . . . . . . . bmse001250 1 23 . 1 2.9969 . . . . . . . . . . . bmse001250 1 24 . 1 2.8762 . . . . . . . . . . . bmse001250 1 25 . 1 2.8732 . . . . . . . . . . . bmse001250 1 26 . 1 2.8701 . . . . . . . . . . . bmse001250 1 27 . 1 2.8502 . . . . . . . . . . . bmse001250 1 28 . 1 2.8472 . . . . . . . . . . . bmse001250 1 29 . 1 2.8442 . . . . . . . . . . . bmse001250 1 30 . 1 2.7298 . . . . . . . . . . . bmse001250 1 31 . 1 2.7226 . . . . . . . . . . . bmse001250 1 32 . 1 2.6969 . . . . . . . . . . . bmse001250 1 33 . 1 2.6898 . . . . . . . . . . . bmse001250 1 34 . 1 2.5354 . . . . . . . . . . . bmse001250 1 35 . 1 2.5016 . . . . . . . . . . . bmse001250 1 36 . 1 2.4939 . . . . . . . . . . . bmse001250 1 37 . 1 2.4778 . . . . . . . . . . . bmse001250 1 38 . 1 2.4702 . . . . . . . . . . . bmse001250 1 39 . 1 2.4605 . . . . . . . . . . . bmse001250 1 40 . 1 2.4542 . . . . . . . . . . . bmse001250 1 41 . 1 2.4464 . . . . . . . . . . . bmse001250 1 42 . 1 2.4345 . . . . . . . . . . . bmse001250 1 43 . 1 2.4084 . . . . . . . . . . . bmse001250 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 bmse001250 _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 . . . . . . bmse001250 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 . . bmse001250 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 5 . . . bmse001250 2 6 . . . bmse001250 2 7 . . . bmse001250 2 8 . . . bmse001250 2 9 . . . bmse001250 2 10 . . . bmse001250 2 11 . . . bmse001250 2 12 . . . bmse001250 2 13 . . . bmse001250 2 14 . . . bmse001250 2 15 . . . bmse001250 2 16 . . . bmse001250 2 17 . . . bmse001250 2 18 . . . bmse001250 2 19 . . . bmse001250 2 20 . . . bmse001250 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 5 . 0.42 . 'relative height' bmse001250 2 6 . 0.39 . 'relative height' bmse001250 2 7 . 0.31 . 'relative height' bmse001250 2 8 . 0.31 . 'relative height' bmse001250 2 9 . 0.33 . 'relative height' bmse001250 2 10 . 0.70 . 'relative height' bmse001250 2 11 . 0.70 . 'relative height' bmse001250 2 12 . 0.77 . 'relative height' bmse001250 2 13 . 0.76 . 'relative height' bmse001250 2 14 . 0.70 . 'relative height' bmse001250 2 15 . 0.80 . 'relative height' bmse001250 2 16 . 0.79 . 'relative height' bmse001250 2 17 . 0.69 . 'relative height' bmse001250 2 18 . 0.73 . 'relative height' bmse001250 2 19 . 0.68 . 'relative height' bmse001250 2 20 . 0.66 . 'relative height' bmse001250 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 5 . 1 130.1786 . . . . . . . . . . . bmse001250 2 6 . 1 130.0215 . . . . . . . . . . . bmse001250 2 7 . 1 129.2766 . . . . . . . . . . . bmse001250 2 8 . 1 125.9072 . . . . . . . . . . . bmse001250 2 9 . 1 120.1562 . . . . . . . . . . . bmse001250 2 10 . 1 118.9488 . . . . . . . . . . . bmse001250 2 11 . 1 111.0769 . . . . . . . . . . . bmse001250 2 12 . 1 110.8313 . . . . . . . . . . . bmse001250 2 13 . 1 62.8878 . . . . . . . . . . . bmse001250 2 14 . 1 62.0948 . . . . . . . . . . . bmse001250 2 15 . 1 56.1173 . . . . . . . . . . . bmse001250 2 16 . 1 55.8693 . . . . . . . . . . . bmse001250 2 17 . 1 52.7547 . . . . . . . . . . . bmse001250 2 18 . 1 43.9960 . . . . . . . . . . . bmse001250 2 19 . 1 35.9225 . . . . . . . . . . . bmse001250 2 20 . 1 29.4134 . . . . . . . . . . . bmse001250 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 11 1 . . . . 10 111.0769 1 . 1 1 1 BMET001250 C10 . . . bmse001250 2 13 1 . . . . 13 62.8878 1 . 1 1 1 BMET001250 C13 . . . bmse001250 2 14 1 . . . . 2 62.0948 1 . 1 1 1 BMET001250 C2 . . . bmse001250 2 15 1 . . . . 4 56.1173 1 . 1 1 1 BMET001250 C4 . . . bmse001250 2 16 1 . . . . 3 55.8693 1 . 1 1 1 BMET001250 C3 . . . bmse001250 2 17 1 . . . . 8 52.7547 1 . 1 1 1 BMET001250 C8 . . . bmse001250 2 18 1 . . . . 1 43.9960 1 . 1 1 1 BMET001250 C1 . . . bmse001250 2 19 1 . . . . 9 35.9225 1 . 1 1 1 BMET001250 C9 . . . bmse001250 2 20 1 . . . . 7 29.4134 1 . 1 1 1 BMET001250 C7 . . . bmse001250 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 bmse001250 _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 . . . . . . bmse001250 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 . . bmse001250 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 . . . bmse001250 3 2 . . . bmse001250 3 3 . . . bmse001250 3 4 . . . bmse001250 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 . 13.54 . 'relative height' bmse001250 3 2 . 15.00 . 'relative height' bmse001250 3 3 . 14.65 . 'relative height' bmse001250 3 4 . 14.44 . 'relative height' bmse001250 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 . 1 118.9468 . . . . . . . . . . . bmse001250 3 2 . 1 111.0746 . . . . . . . . . . . bmse001250 3 3 . 1 110.8290 . . . . . . . . . . . bmse001250 3 4 . 1 62.8859 . . . . . . . . . . . bmse001250 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 bmse001250 _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 . . . . . . bmse001250 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 . . bmse001250 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 . . . bmse001250 4 2 . . . bmse001250 4 3 . . . bmse001250 4 4 . . . bmse001250 4 5 . . . bmse001250 4 6 . . . bmse001250 4 7 . . . bmse001250 4 8 . . . bmse001250 4 9 . . . bmse001250 4 10 . . . bmse001250 4 11 . . . bmse001250 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 . 6.96 . 'relative height' bmse001250 4 2 . 7.95 . 'relative height' bmse001250 4 3 . 7.67 . 'relative height' bmse001250 4 4 . 6.88 . 'relative height' bmse001250 4 5 . 11.54 . 'relative height' bmse001250 4 6 . 14.07 . 'relative height' bmse001250 4 7 . 15.00 . 'relative height' bmse001250 4 8 . -9.05 . 'relative height' bmse001250 4 9 . 12.11 . 'relative height' bmse001250 4 10 . -8.71 . 'relative height' bmse001250 4 11 . -7.73 . 'relative height' bmse001250 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 . 1 118.9604 . . . . . . . . . . . bmse001250 4 2 . 1 111.0888 . . . . . . . . . . . bmse001250 4 3 . 1 110.8431 . . . . . . . . . . . bmse001250 4 4 . 1 62.9004 . . . . . . . . . . . bmse001250 4 5 . 1 62.1089 . . . . . . . . . . . bmse001250 4 6 . 1 56.1306 . . . . . . . . . . . bmse001250 4 7 . 1 55.8818 . . . . . . . . . . . bmse001250 4 8 . 1 52.7681 . . . . . . . . . . . bmse001250 4 9 . 1 44.0088 . . . . . . . . . . . bmse001250 4 10 . 1 35.9356 . . . . . . . . . . . bmse001250 4 11 . 1 29.4268 . . . . . . . . . . . bmse001250 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 bmse001250 _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 . . . . . . bmse001250 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001250 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 . . bmse001250 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 . . . bmse001250 5 2 . . . bmse001250 5 3 . . . bmse001250 5 4 . . . bmse001250 5 5 . . . bmse001250 5 6 . . . bmse001250 5 7 . . . bmse001250 5 8 . . . bmse001250 5 9 . . . bmse001250 5 10 . . . bmse001250 5 11 . . . bmse001250 5 12 . . . bmse001250 5 13 . . . bmse001250 5 14 . . . bmse001250 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 . 188275.32 . 'relative height' bmse001250 5 2 . 219431.85 . 'relative height' bmse001250 5 3 . 138868.55 . 'relative height' bmse001250 5 4 . 119448.03 . 'relative height' bmse001250 5 5 . 592994.86 . 'relative height' bmse001250 5 6 . 659870.98 . 'relative height' bmse001250 5 7 . 1153797.91 . 'relative height' bmse001250 5 8 . 129563.23 . 'relative height' bmse001250 5 9 . 105862.65 . 'relative height' bmse001250 5 10 . 549392.67 . 'relative height' bmse001250 5 11 . 74516.08 . 'relative height' bmse001250 5 12 . 98596.77 . 'relative height' bmse001250 5 13 . 70015.25 . 'relative height' bmse001250 5 14 . 79055.33 . 'relative height' bmse001250 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 119.0216 . . . . . . . . . . . bmse001250 5 1 . 2 6.8359 . . . . . . . . . . . bmse001250 5 2 . 1 110.8716 . . . . . . . . . . . bmse001250 5 2 . 2 6.8537 . . . . . . . . . . . bmse001250 5 3 . 1 111.2176 . . . . . . . . . . . bmse001250 5 3 . 2 6.7029 . . . . . . . . . . . bmse001250 5 4 . 1 63.0067 . . . . . . . . . . . bmse001250 5 4 . 2 2.8492 . . . . . . . . . . . bmse001250 5 5 . 1 61.9832 . . . . . . . . . . . bmse001250 5 5 . 2 3.6967 . . . . . . . . . . . bmse001250 5 6 . 1 56.2107 . . . . . . . . . . . bmse001250 5 6 . 2 3.9129 . . . . . . . . . . . bmse001250 5 7 . 1 55.8422 . . . . . . . . . . . bmse001250 5 7 . 2 3.9059 . . . . . . . . . . . bmse001250 5 8 . 1 52.8126 . . . . . . . . . . . bmse001250 5 8 . 2 3.0131 . . . . . . . . . . . bmse001250 5 9 . 1 52.8126 . . . . . . . . . . . bmse001250 5 9 . 2 2.4726 . . . . . . . . . . . bmse001250 5 10 . 1 44.0355 . . . . . . . . . . . bmse001250 5 10 . 2 2.5308 . . . . . . . . . . . bmse001250 5 11 . 1 36.0472 . . . . . . . . . . . bmse001250 5 11 . 2 2.4343 . . . . . . . . . . . bmse001250 5 12 . 1 36.0971 . . . . . . . . . . . bmse001250 5 12 . 2 3.0415 . . . . . . . . . . . bmse001250 5 13 . 1 29.4568 . . . . . . . . . . . bmse001250 5 13 . 2 2.7039 . . . . . . . . . . . bmse001250 5 14 . 1 29.5068 . . . . . . . . . . . bmse001250 5 14 . 2 3.1748 . . . . . . . . . . . bmse001250 5 stop_ save_