######################### # 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 bmse001248 _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 . . . . . . bmse001248 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 . . bmse001248 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 . . . bmse001248 1 2 . . . bmse001248 1 3 . . . bmse001248 1 4 . . . bmse001248 1 5 . . . bmse001248 1 6 . . . bmse001248 1 7 . . . bmse001248 1 8 . . . bmse001248 1 9 . . . bmse001248 1 10 . . . bmse001248 1 11 . . . bmse001248 1 12 . . . bmse001248 1 13 . . . bmse001248 1 14 . . . bmse001248 1 15 . . . bmse001248 1 16 . . . bmse001248 1 17 . . . bmse001248 1 18 . . . bmse001248 1 19 . . . bmse001248 1 20 . . . bmse001248 1 21 . . . bmse001248 1 22 . . . bmse001248 1 23 . . . bmse001248 1 24 . . . bmse001248 1 25 . . . bmse001248 1 26 . . . bmse001248 1 27 . . . bmse001248 1 28 . . . bmse001248 1 29 . . . bmse001248 1 30 . . . bmse001248 1 31 . . . bmse001248 1 32 . . . bmse001248 1 33 . . . bmse001248 1 34 . . . bmse001248 1 35 . . . bmse001248 1 36 . . . bmse001248 1 37 . . . bmse001248 1 38 . . . bmse001248 1 39 . . . bmse001248 1 40 . . . bmse001248 1 41 . . . bmse001248 1 42 . . . bmse001248 1 43 . . . bmse001248 1 44 . . . bmse001248 1 45 . . . bmse001248 1 46 . . . bmse001248 1 47 . . . bmse001248 1 48 . . . bmse001248 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 . 1604.57 . 'relative height' bmse001248 1 2 . 1782.19 . 'relative height' bmse001248 1 3 . 16.72 . 'relative height' bmse001248 1 4 . 42.69 . 'relative height' bmse001248 1 5 . 4811.52 . 'relative height' bmse001248 1 6 . 16.71 . 'relative height' bmse001248 1 7 . 4008.99 . 'relative height' bmse001248 1 8 . 32.50 . 'relative height' bmse001248 1 9 . 4080.29 . 'relative height' bmse001248 1 10 . 38.53 . 'relative height' bmse001248 1 11 . 39.85 . 'relative height' bmse001248 1 12 . 77.97 . 'relative height' bmse001248 1 13 . 16197.32 . 'relative height' bmse001248 1 14 . 80.75 . 'relative height' bmse001248 1 15 . 80.14 . 'relative height' bmse001248 1 16 . 16280.85 . 'relative height' bmse001248 1 17 . 81.01 . 'relative height' bmse001248 1 18 . 2325.85 . 'relative height' bmse001248 1 19 . 730.46 . 'relative height' bmse001248 1 20 . 887.34 . 'relative height' bmse001248 1 21 . 1078.24 . 'relative height' bmse001248 1 22 . 1150.06 . 'relative height' bmse001248 1 23 . 931.40 . 'relative height' bmse001248 1 24 . 737.42 . 'relative height' bmse001248 1 25 . 895.06 . 'relative height' bmse001248 1 26 . 995.72 . 'relative height' bmse001248 1 27 . 661.98 . 'relative height' bmse001248 1 28 . 382.51 . 'relative height' bmse001248 1 29 . 251.63 . 'relative height' bmse001248 1 30 . 615.75 . 'relative height' bmse001248 1 31 . 576.72 . 'relative height' bmse001248 1 32 . 700.40 . 'relative height' bmse001248 1 33 . 623.64 . 'relative height' bmse001248 1 34 . 764.88 . 'relative height' bmse001248 1 35 . 882.73 . 'relative height' bmse001248 1 36 . 1226.05 . 'relative height' bmse001248 1 37 . 1069.95 . 'relative height' bmse001248 1 38 . 786.79 . 'relative height' bmse001248 1 39 . 10826.01 . 'relative height' bmse001248 1 40 . 503.38 . 'relative height' bmse001248 1 41 . 785.27 . 'relative height' bmse001248 1 42 . 714.49 . 'relative height' bmse001248 1 43 . 1040.98 . 'relative height' bmse001248 1 44 . 296.31 . 'relative height' bmse001248 1 45 . 1422.92 . 'relative height' bmse001248 1 46 . 652.21 . 'relative height' bmse001248 1 47 . 420.71 . 'relative height' bmse001248 1 48 . 417.77 . 'relative height' bmse001248 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 9.1319 . . . . . . . . . . . bmse001248 1 2 . 1 9.0332 . . . . . . . . . . . bmse001248 1 3 . 1 8.0102 . . . . . . . . . . . bmse001248 1 4 . 1 7.8821 . . . . . . . . . . . bmse001248 1 5 . 1 7.8529 . . . . . . . . . . . bmse001248 1 6 . 1 7.6932 . . . . . . . . . . . bmse001248 1 7 . 1 6.7152 . . . . . . . . . . . bmse001248 1 8 . 1 6.6701 . . . . . . . . . . . bmse001248 1 9 . 1 6.4958 . . . . . . . . . . . bmse001248 1 10 . 1 4.3744 . . . . . . . . . . . bmse001248 1 11 . 1 4.3660 . . . . . . . . . . . bmse001248 1 12 . 1 3.9208 . . . . . . . . . . . bmse001248 1 13 . 1 3.7792 . . . . . . . . . . . bmse001248 1 14 . 1 3.6973 . . . . . . . . . . . bmse001248 1 15 . 1 3.6329 . . . . . . . . . . . bmse001248 1 16 . 1 3.5558 . . . . . . . . . . . bmse001248 1 17 . 1 3.4095 . . . . . . . . . . . bmse001248 1 18 . 1 3.3603 . . . . . . . . . . . bmse001248 1 19 . 1 2.9539 . . . . . . . . . . . bmse001248 1 20 . 1 2.9457 . . . . . . . . . . . bmse001248 1 21 . 1 2.9257 . . . . . . . . . . . bmse001248 1 22 . 1 2.9182 . . . . . . . . . . . bmse001248 1 23 . 1 2.9102 . . . . . . . . . . . bmse001248 1 24 . 1 2.9026 . . . . . . . . . . . bmse001248 1 25 . 1 2.8948 . . . . . . . . . . . bmse001248 1 26 . 1 2.8903 . . . . . . . . . . . bmse001248 1 27 . 1 2.8798 . . . . . . . . . . . bmse001248 1 28 . 1 2.8563 . . . . . . . . . . . bmse001248 1 29 . 1 2.8447 . . . . . . . . . . . bmse001248 1 30 . 1 2.7750 . . . . . . . . . . . bmse001248 1 31 . 1 2.7677 . . . . . . . . . . . bmse001248 1 32 . 1 2.7478 . . . . . . . . . . . bmse001248 1 33 . 1 2.7403 . . . . . . . . . . . bmse001248 1 34 . 1 2.5291 . . . . . . . . . . . bmse001248 1 35 . 1 2.5117 . . . . . . . . . . . bmse001248 1 36 . 1 2.5080 . . . . . . . . . . . bmse001248 1 37 . 1 2.5047 . . . . . . . . . . . bmse001248 1 38 . 1 2.5002 . . . . . . . . . . . bmse001248 1 39 . 1 2.3908 . . . . . . . . . . . bmse001248 1 40 . 1 2.3162 . . . . . . . . . . . bmse001248 1 41 . 1 2.2956 . . . . . . . . . . . bmse001248 1 42 . 1 2.2884 . . . . . . . . . . . bmse001248 1 43 . 1 2.2747 . . . . . . . . . . . bmse001248 1 44 . 1 2.2615 . . . . . . . . . . . bmse001248 1 45 . 1 2.2482 . . . . . . . . . . . bmse001248 1 46 . 1 2.2210 . . . . . . . . . . . bmse001248 1 47 . 1 1.0484 . . . . . . . . . . . bmse001248 1 48 . 1 1.0362 . . . . . . . . . . . bmse001248 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 bmse001248 _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 . . . . . . bmse001248 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 . . bmse001248 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 . . . bmse001248 2 2 . . . bmse001248 2 3 . . . bmse001248 2 4 . . . bmse001248 2 5 . . . bmse001248 2 6 . . . bmse001248 2 7 . . . bmse001248 2 8 . . . bmse001248 2 9 . . . bmse001248 2 10 . . . bmse001248 2 11 . . . bmse001248 2 12 . . . bmse001248 2 13 . . . bmse001248 2 14 . . . bmse001248 2 15 . . . bmse001248 2 16 . . . bmse001248 2 17 . . . bmse001248 2 18 . . . bmse001248 2 19 . . . bmse001248 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 . 1.09 . 'relative height' bmse001248 2 2 . 1.13 . 'relative height' bmse001248 2 3 . 0.81 . 'relative height' bmse001248 2 4 . 0.46 . 'relative height' bmse001248 2 5 . 0.89 . 'relative height' bmse001248 2 6 . 0.88 . 'relative height' bmse001248 2 7 . 0.50 . 'relative height' bmse001248 2 8 . 0.58 . 'relative height' bmse001248 2 9 . 0.66 . 'relative height' bmse001248 2 10 . 0.71 . 'relative height' bmse001248 2 11 . 0.61 . 'relative height' bmse001248 2 12 . 0.71 . 'relative height' bmse001248 2 13 . 0.91 . 'relative height' bmse001248 2 14 . 1.33 . 'relative height' bmse001248 2 15 . 1.84 . 'relative height' bmse001248 2 16 . 0.50 . 'relative height' bmse001248 2 17 . 1.09 . 'relative height' bmse001248 2 18 . 0.46 . 'relative height' bmse001248 2 19 . 0.50 . 'relative height' bmse001248 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 . 1 149.1004 . . . . . . . . . . . bmse001248 2 2 . 1 145.9971 . . . . . . . . . . . bmse001248 2 3 . 1 145.7468 . . . . . . . . . . . bmse001248 2 4 . 1 142.5913 . . . . . . . . . . . bmse001248 2 5 . 1 129.5694 . . . . . . . . . . . bmse001248 2 6 . 1 128.8105 . . . . . . . . . . . bmse001248 2 7 . 1 126.2392 . . . . . . . . . . . bmse001248 2 8 . 1 125.5473 . . . . . . . . . . . bmse001248 2 9 . 1 122.7937 . . . . . . . . . . . bmse001248 2 10 . 1 115.2289 . . . . . . . . . . . bmse001248 2 11 . 1 114.0908 . . . . . . . . . . . bmse001248 2 12 . 1 111.8518 . . . . . . . . . . . bmse001248 2 13 . 1 62.3482 . . . . . . . . . . . bmse001248 2 14 . 1 59.2529 . . . . . . . . . . . bmse001248 2 15 . 1 55.6637 . . . . . . . . . . . bmse001248 2 16 . 1 52.8076 . . . . . . . . . . . bmse001248 2 17 . 1 43.7733 . . . . . . . . . . . bmse001248 2 18 . 1 33.7459 . . . . . . . . . . . bmse001248 2 19 . 1 28.5389 . . . . . . . . . . . bmse001248 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 . . . . 15 149.1004 1 . 1 1 1 BMET001248 C15 . . . bmse001248 2 2 1 . . . . 14 145.9971 1 . 1 1 1 BMET001248 C14 . . . bmse001248 2 3 1 . . . . 16 145.7468 1 . 1 1 1 BMET001248 C16 . . . bmse001248 2 4 1 . . . . 19 142.5913 1 . 1 1 1 BMET001248 C19 . . . bmse001248 2 8 1 . . . . 10 125.5473 1 . 1 1 1 BMET001248 C10 . . . bmse001248 2 10 1 . . . . 8 115.2289 1 . 1 1 1 BMET001248 C8 . . . bmse001248 2 11 1 . . . . 7 114.0908 1 . 1 1 1 BMET001248 C7 . . . bmse001248 2 12 1 . . . . 9 111.8518 1 . 1 1 1 BMET001248 C9 . . . bmse001248 2 13 1 . . . . 13 62.3482 1 . 1 1 1 BMET001248 C13 . . . bmse001248 2 14 1 . . . . 3 59.2529 1 . 1 1 1 BMET001248 C3 . . . bmse001248 2 15 1 . . . . 2 55.6637 1 . 1 1 1 BMET001248 C2 . . . bmse001248 2 16 1 . . . . 5 52.8076 1 . 1 1 1 BMET001248 C5 . . . bmse001248 2 17 1 . . . . 1 43.7733 1 . 1 1 1 BMET001248 C1 . . . bmse001248 2 18 1 . . . . 6 33.7459 1 . 1 1 1 BMET001248 C6 . . . bmse001248 2 19 1 . . . . 4 28.5389 1 . 1 1 1 BMET001248 C4 . . . bmse001248 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 bmse001248 _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 . . . . . . bmse001248 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 . . bmse001248 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 . . . bmse001248 3 2 . . . bmse001248 3 3 . . . bmse001248 3 4 . . . bmse001248 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 . 15.00 . 'relative height' bmse001248 3 2 . 11.71 . 'relative height' bmse001248 3 3 . 11.93 . 'relative height' bmse001248 3 4 . 14.40 . 'relative height' bmse001248 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 . 1 115.2065 . . . . . . . . . . . bmse001248 3 2 . 1 114.0675 . . . . . . . . . . . bmse001248 3 3 . 1 111.8275 . . . . . . . . . . . bmse001248 3 4 . 1 62.3241 . . . . . . . . . . . bmse001248 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 bmse001248 _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 . . . . . . bmse001248 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 . . bmse001248 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 . . . bmse001248 4 2 . . . bmse001248 4 3 . . . bmse001248 4 4 . . . bmse001248 4 5 . . . bmse001248 4 6 . . . bmse001248 4 7 . . . bmse001248 4 8 . . . bmse001248 4 9 . . . bmse001248 4 10 . . . bmse001248 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 . 6.57 . 'relative height' bmse001248 4 2 . 5.17 . 'relative height' bmse001248 4 3 . 5.30 . 'relative height' bmse001248 4 4 . 6.35 . 'relative height' bmse001248 4 5 . 13.65 . 'relative height' bmse001248 4 6 . 15.00 . 'relative height' bmse001248 4 7 . -4.86 . 'relative height' bmse001248 4 8 . 10.56 . 'relative height' bmse001248 4 9 . -4.51 . 'relative height' bmse001248 4 10 . -4.82 . 'relative height' bmse001248 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 . 1 115.1988 . . . . . . . . . . . bmse001248 4 2 . 1 114.0599 . . . . . . . . . . . bmse001248 4 3 . 1 111.8195 . . . . . . . . . . . bmse001248 4 4 . 1 62.3162 . . . . . . . . . . . bmse001248 4 5 . 1 59.2226 . . . . . . . . . . . bmse001248 4 6 . 1 55.6310 . . . . . . . . . . . bmse001248 4 7 . 1 52.7769 . . . . . . . . . . . bmse001248 4 8 . 1 43.7432 . . . . . . . . . . . bmse001248 4 9 . 1 33.7157 . . . . . . . . . . . bmse001248 4 10 . 1 28.5097 . . . . . . . . . . . bmse001248 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Entry_ID bmse001248 _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 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small' _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' . . 113.29 ppm . . . . . . bmse001248 5 2 . . H 1 'Full H' . . 9.77 ppm . . . . . . bmse001248 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 . . bmse001248 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 . . . bmse001248 5 2 . . . bmse001248 5 3 . . . bmse001248 5 4 . . . bmse001248 5 5 . . . bmse001248 5 6 . . . bmse001248 5 7 . . . bmse001248 5 8 . . . bmse001248 5 9 . . . bmse001248 5 10 . . . bmse001248 5 11 . . . bmse001248 5 12 . . . bmse001248 5 13 . . . bmse001248 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 . 59749.79 . 'relative height' bmse001248 5 2 . 67438.50 . 'relative height' bmse001248 5 3 . 60137.27 . 'relative height' bmse001248 5 4 . 24741.08 . 'relative height' bmse001248 5 5 . 176298.67 . 'relative height' bmse001248 5 6 . 131440.22 . 'relative height' bmse001248 5 7 . 23289.82 . 'relative height' bmse001248 5 8 . 29526.64 . 'relative height' bmse001248 5 9 . 169141.60 . 'relative height' bmse001248 5 10 . 13413.28 . 'relative height' bmse001248 5 11 . 17323.86 . 'relative height' bmse001248 5 12 . 17772.43 . 'relative height' bmse001248 5 13 . 15729.95 . 'relative height' bmse001248 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 . 1 115.2256 . . . . . . . . . . . bmse001248 5 1 . 2 6.7189 . . . . . . . . . . . bmse001248 5 2 . 1 114.0511 . . . . . . . . . . . bmse001248 5 2 . 2 6.4990 . . . . . . . . . . . bmse001248 5 3 . 1 111.8566 . . . . . . . . . . . bmse001248 5 3 . 2 7.8513 . . . . . . . . . . . bmse001248 5 4 . 1 62.2799 . . . . . . . . . . . bmse001248 5 4 . 2 2.7586 . . . . . . . . . . . bmse001248 5 5 . 1 59.2277 . . . . . . . . . . . bmse001248 5 5 . 2 3.5583 . . . . . . . . . . . bmse001248 5 6 . 1 55.6347 . . . . . . . . . . . bmse001248 5 6 . 2 3.7820 . . . . . . . . . . . bmse001248 5 7 . 1 52.7757 . . . . . . . . . . . bmse001248 5 7 . 2 2.2977 . . . . . . . . . . . bmse001248 5 8 . 1 52.7757 . . . . . . . . . . . bmse001248 5 8 . 2 2.9077 . . . . . . . . . . . bmse001248 5 9 . 1 43.6611 . . . . . . . . . . . bmse001248 5 9 . 2 2.3945 . . . . . . . . . . . bmse001248 5 10 . 1 33.6546 . . . . . . . . . . . bmse001248 5 10 . 2 2.2571 . . . . . . . . . . . bmse001248 5 11 . 1 33.6954 . . . . . . . . . . . bmse001248 5 11 . 2 2.9363 . . . . . . . . . . . bmse001248 5 12 . 1 28.5084 . . . . . . . . . . . bmse001248 5 12 . 2 2.5240 . . . . . . . . . . . bmse001248 5 13 . 1 28.5492 . . . . . . . . . . . bmse001248 5 13 . 2 2.8887 . . . . . . . . . . . bmse001248 5 stop_ save_