######################### # 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 bmse001251 _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 . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 1 2 . . . bmse001251 1 3 . . . bmse001251 1 4 . . . bmse001251 1 5 . . . bmse001251 1 6 . . . bmse001251 1 7 . . . bmse001251 1 8 . . . bmse001251 1 9 . . . bmse001251 1 10 . . . bmse001251 1 11 . . . bmse001251 1 12 . . . bmse001251 1 13 . . . bmse001251 1 14 . . . bmse001251 1 15 . . . bmse001251 1 16 . . . bmse001251 1 17 . . . bmse001251 1 18 . . . bmse001251 1 19 . . . bmse001251 1 20 . . . bmse001251 1 21 . . . bmse001251 1 22 . . . bmse001251 1 23 . . . bmse001251 1 24 . . . bmse001251 1 25 . . . bmse001251 1 26 . . . bmse001251 1 27 . . . bmse001251 1 28 . . . bmse001251 1 29 . . . bmse001251 1 30 . . . bmse001251 1 31 . . . bmse001251 1 32 . . . bmse001251 1 33 . . . bmse001251 1 34 . . . bmse001251 1 35 . . . bmse001251 1 36 . . . bmse001251 1 37 . . . bmse001251 1 38 . . . bmse001251 1 39 . . . bmse001251 1 40 . . . bmse001251 1 41 . . . bmse001251 1 42 . . . bmse001251 1 43 . . . bmse001251 1 44 . . . bmse001251 1 45 . . . bmse001251 1 46 . . . bmse001251 1 47 . . . bmse001251 1 48 . . . bmse001251 1 49 . . . bmse001251 1 50 . . . bmse001251 1 51 . . . bmse001251 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 . 0.84 . 'relative height' bmse001251 1 2 . 0.92 . 'relative height' bmse001251 1 3 . 1.75 . 'relative height' bmse001251 1 4 . 0.13 . 'relative height' bmse001251 1 5 . 0.12 . 'relative height' bmse001251 1 6 . 1.60 . 'relative height' bmse001251 1 7 . 2.38 . 'relative height' bmse001251 1 8 . 2.00 . 'relative height' bmse001251 1 9 . 2.74 . 'relative height' bmse001251 1 10 . 2.80 . 'relative height' bmse001251 1 11 . 3.08 . 'relative height' bmse001251 1 12 . 2.75 . 'relative height' bmse001251 1 13 . 2.46 . 'relative height' bmse001251 1 14 . 1.45 . 'relative height' bmse001251 1 15 . 0.15 . 'relative height' bmse001251 1 16 . 0.22 . 'relative height' bmse001251 1 17 . 0.27 . 'relative height' bmse001251 1 18 . 0.28 . 'relative height' bmse001251 1 19 . 0.28 . 'relative height' bmse001251 1 20 . 0.16 . 'relative height' bmse001251 1 21 . 0.13 . 'relative height' bmse001251 1 22 . 0.24 . 'relative height' bmse001251 1 23 . 0.32 . 'relative height' bmse001251 1 24 . 0.25 . 'relative height' bmse001251 1 25 . 0.15 . 'relative height' bmse001251 1 26 . 14.05 . 'relative height' bmse001251 1 27 . 15.00 . 'relative height' bmse001251 1 28 . 0.33 . 'relative height' bmse001251 1 29 . 0.40 . 'relative height' bmse001251 1 30 . 0.35 . 'relative height' bmse001251 1 31 . 0.33 . 'relative height' bmse001251 1 32 . 0.37 . 'relative height' bmse001251 1 33 . 0.45 . 'relative height' bmse001251 1 34 . 9.91 . 'relative height' bmse001251 1 35 . 0.50 . 'relative height' bmse001251 1 36 . 0.29 . 'relative height' bmse001251 1 37 . 0.34 . 'relative height' bmse001251 1 38 . 0.33 . 'relative height' bmse001251 1 39 . 0.40 . 'relative height' bmse001251 1 40 . 0.25 . 'relative height' bmse001251 1 41 . 0.25 . 'relative height' bmse001251 1 42 . 0.18 . 'relative height' bmse001251 1 43 . 2.65 . 'relative height' bmse001251 1 44 . 2.83 . 'relative height' bmse001251 1 45 . 0.29 . 'relative height' bmse001251 1 46 . 5.51 . 'relative height' bmse001251 1 47 . 0.15 . 'relative height' bmse001251 1 48 . 0.13 . 'relative height' bmse001251 1 49 . 0.15 . 'relative height' bmse001251 1 50 . 0.16 . 'relative height' bmse001251 1 51 . 5.44 . 'relative height' bmse001251 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 7.6330 . . . . . . . . . . . bmse001251 1 2 . 1 7.6164 . . . . . . . . . . . bmse001251 1 3 . 1 7.3070 . . . . . . . . . . . bmse001251 1 4 . 1 7.2998 . . . . . . . . . . . bmse001251 1 5 . 1 7.2977 . . . . . . . . . . . bmse001251 1 6 . 1 7.2903 . . . . . . . . . . . bmse001251 1 7 . 1 7.2828 . . . . . . . . . . . bmse001251 1 8 . 1 6.6036 . . . . . . . . . . . bmse001251 1 9 . 1 6.3713 . . . . . . . . . . . bmse001251 1 10 . 1 5.8591 . . . . . . . . . . . bmse001251 1 11 . 1 5.8562 . . . . . . . . . . . bmse001251 1 12 . 1 5.8228 . . . . . . . . . . . bmse001251 1 13 . 1 5.8199 . . . . . . . . . . . bmse001251 1 14 . 1 5.1802 . . . . . . . . . . . bmse001251 1 15 . 1 4.1616 . . . . . . . . . . . bmse001251 1 16 . 1 4.1447 . . . . . . . . . . . bmse001251 1 17 . 1 4.1378 . . . . . . . . . . . bmse001251 1 18 . 1 4.1275 . . . . . . . . . . . bmse001251 1 19 . 1 4.1226 . . . . . . . . . . . bmse001251 1 20 . 1 4.0973 . . . . . . . . . . . bmse001251 1 21 . 1 4.0580 . . . . . . . . . . . bmse001251 1 22 . 1 4.0460 . . . . . . . . . . . bmse001251 1 23 . 1 4.0337 . . . . . . . . . . . bmse001251 1 24 . 1 4.0215 . . . . . . . . . . . bmse001251 1 25 . 1 4.0092 . . . . . . . . . . . bmse001251 1 26 . 1 3.9841 . . . . . . . . . . . bmse001251 1 27 . 1 3.9143 . . . . . . . . . . . bmse001251 1 28 . 1 3.4103 . . . . . . . . . . . bmse001251 1 29 . 1 3.3937 . . . . . . . . . . . bmse001251 1 30 . 1 3.3833 . . . . . . . . . . . bmse001251 1 31 . 1 3.3669 . . . . . . . . . . . bmse001251 1 32 . 1 3.2629 . . . . . . . . . . . bmse001251 1 33 . 1 3.2481 . . . . . . . . . . . bmse001251 1 34 . 1 3.2304 . . . . . . . . . . . bmse001251 1 35 . 1 3.2122 . . . . . . . . . . . bmse001251 1 36 . 1 3.0604 . . . . . . . . . . . bmse001251 1 37 . 1 3.0436 . . . . . . . . . . . bmse001251 1 38 . 1 3.0383 . . . . . . . . . . . bmse001251 1 39 . 1 3.0225 . . . . . . . . . . . bmse001251 1 40 . 1 3.0073 . . . . . . . . . . . bmse001251 1 41 . 1 3.0019 . . . . . . . . . . . bmse001251 1 42 . 1 2.9851 . . . . . . . . . . . bmse001251 1 43 . 1 2.8755 . . . . . . . . . . . bmse001251 1 44 . 1 2.8690 . . . . . . . . . . . bmse001251 1 45 . 1 1.9039 . . . . . . . . . . . bmse001251 1 46 . 1 1.2187 . . . . . . . . . . . bmse001251 1 47 . 1 1.2135 . . . . . . . . . . . bmse001251 1 48 . 1 1.2123 . . . . . . . . . . . bmse001251 1 49 . 1 1.2113 . . . . . . . . . . . bmse001251 1 50 . 1 1.2103 . . . . . . . . . . . bmse001251 1 51 . 1 1.2065 . . . . . . . . . . . bmse001251 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 bmse001251 _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 . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 2 2 . . . bmse001251 2 3 . . . bmse001251 2 4 . . . bmse001251 2 5 . . . bmse001251 2 6 . . . bmse001251 2 7 . . . bmse001251 2 8 . . . bmse001251 2 9 . . . bmse001251 2 10 . . . bmse001251 2 11 . . . bmse001251 2 12 . . . bmse001251 2 13 . . . bmse001251 2 14 . . . bmse001251 2 15 . . . bmse001251 2 16 . . . bmse001251 2 17 . . . bmse001251 2 18 . . . bmse001251 2 19 . . . bmse001251 2 20 . . . bmse001251 2 21 . . . bmse001251 2 22 . . . bmse001251 2 23 . . . bmse001251 2 24 . . . bmse001251 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 . 0.48 . 'relative height' bmse001251 2 2 . 0.67 . 'relative height' bmse001251 2 3 . 0.65 . 'relative height' bmse001251 2 4 . 0.52 . 'relative height' bmse001251 2 5 . 0.61 . 'relative height' bmse001251 2 6 . 0.69 . 'relative height' bmse001251 2 7 . 0.61 . 'relative height' bmse001251 2 8 . 0.60 . 'relative height' bmse001251 2 9 . 1.17 . 'relative height' bmse001251 2 10 . 1.07 . 'relative height' bmse001251 2 11 . 0.49 . 'relative height' bmse001251 2 12 . 0.44 . 'relative height' bmse001251 2 13 . 1.17 . 'relative height' bmse001251 2 14 . 1.28 . 'relative height' bmse001251 2 15 . 1.12 . 'relative height' bmse001251 2 16 . 0.29 . 'relative height' bmse001251 2 17 . 1.18 . 'relative height' bmse001251 2 18 . 1.28 . 'relative height' bmse001251 2 19 . 1.29 . 'relative height' bmse001251 2 20 . 1.39 . 'relative height' bmse001251 2 21 . 0.86 . 'relative height' bmse001251 2 22 . 0.98 . 'relative height' bmse001251 2 23 . 0.93 . 'relative height' bmse001251 2 24 . 0.89 . 'relative height' bmse001251 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 . 1 166.5594 . . . . . . . . . . . bmse001251 2 2 . 1 152.6913 . . . . . . . . . . . bmse001251 2 3 . 1 150.4035 . . . . . . . . . . . bmse001251 2 4 . 1 147.5811 . . . . . . . . . . . bmse001251 2 5 . 1 139.9349 . . . . . . . . . . . bmse001251 2 6 . 1 139.1415 . . . . . . . . . . . bmse001251 2 7 . 1 133.6738 . . . . . . . . . . . bmse001251 2 8 . 1 126.2946 . . . . . . . . . . . bmse001251 2 9 . 1 119.3628 . . . . . . . . . . . bmse001251 2 10 . 1 118.8102 . . . . . . . . . . . bmse001251 2 11 . 1 117.1649 . . . . . . . . . . . bmse001251 2 12 . 1 106.6640 . . . . . . . . . . . bmse001251 2 13 . 1 102.5252 . . . . . . . . . . . bmse001251 2 14 . 1 101.1714 . . . . . . . . . . . bmse001251 2 15 . 1 78.6337 . . . . . . . . . . . bmse001251 2 16 . 1 64.3763 . . . . . . . . . . . bmse001251 2 17 . 1 62.2235 . . . . . . . . . . . bmse001251 2 18 . 1 62.1611 . . . . . . . . . . . bmse001251 2 19 . 1 58.3271 . . . . . . . . . . . bmse001251 2 20 . 1 56.9110 . . . . . . . . . . . bmse001251 2 21 . 1 45.0141 . . . . . . . . . . . bmse001251 2 22 . 1 39.8410 . . . . . . . . . . . bmse001251 2 23 . 1 25.3523 . . . . . . . . . . . bmse001251 2 24 . 1 21.4269 . . . . . . . . . . . bmse001251 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 . . . . 22 166.5594 1 . 1 1 1 BMET001251 C22 . . . bmse001251 2 2 1 . . . . 19 152.6913 1 . 1 1 1 BMET001251 C19 . . . bmse001251 2 3 1 . . . . 20 150.4035 1 . 1 1 1 BMET001251 C20 . . . bmse001251 2 4 1 . . . . 13 147.5811 1 . 1 1 1 BMET001251 C13 . . . bmse001251 2 5 1 . . . . 21 139.9349 1 . 1 1 1 BMET001251 C21 . . . bmse001251 2 6 1 . . . . 12 139.1415 1 . 1 1 1 BMET001251 C12 . . . bmse001251 2 7 1 . . . . 14 133.6738 1 . 1 1 1 BMET001251 C14 . . . bmse001251 2 8 1 . . . . 11 126.2946 1 . 1 1 1 BMET001251 C11 . . . bmse001251 2 9 1 . . . . 5 119.3628 1 . 1 1 1 BMET001251 C5 . . . bmse001251 2 10 1 . . . . 6 118.8102 1 . 1 1 1 BMET001251 C6 . . . bmse001251 2 11 1 . . . . 16 117.1649 1 . 1 1 1 BMET001251 C16 . . . bmse001251 2 12 1 . . . . 15 106.6640 1 . 1 1 1 BMET001251 C15 . . . bmse001251 2 13 1 . . . . 9 102.5252 1 . 1 1 1 BMET001251 C9 . . . bmse001251 2 14 1 . . . . 10 101.1714 1 . 1 1 1 BMET001251 C10 . . . bmse001251 2 15 1 . . . . 18 78.6337 1 . 1 1 1 BMET001251 C18 . . . bmse001251 2 18 1 . . . . 17 62.1611 1 . 1 1 1 BMET001251 C17 . . . bmse001251 2 19 1 . . . . 4 58.3271 1 . 1 1 1 BMET001251 C4 . . . bmse001251 2 21 1 . . . . 8 45.0141 1 . 1 1 1 BMET001251 C8 . . . bmse001251 2 22 1 . . . . 1 39.8410 1 . 1 1 1 BMET001251 C1 . . . bmse001251 2 24 1 . . . . 7 21.4269 1 . 1 1 1 BMET001251 C7 . . . bmse001251 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 bmse001251 _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 . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 3 2 . . . bmse001251 3 3 . . . bmse001251 3 4 . . . bmse001251 3 5 . . . bmse001251 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' bmse001251 3 2 . 11.29 . 'relative height' bmse001251 3 3 . 13.73 . 'relative height' bmse001251 3 4 . 12.28 . 'relative height' bmse001251 3 5 . 14.47 . 'relative height' bmse001251 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 . 1 119.4065 . . . . . . . . . . . bmse001251 3 2 . 1 118.8541 . . . . . . . . . . . bmse001251 3 3 . 1 102.5686 . . . . . . . . . . . bmse001251 3 4 . 1 78.6758 . . . . . . . . . . . bmse001251 3 5 . 1 62.2016 . . . . . . . . . . . bmse001251 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 bmse001251 _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 . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 4 2 . . . bmse001251 4 3 . . . bmse001251 4 4 . . . bmse001251 4 5 . . . bmse001251 4 6 . . . bmse001251 4 7 . . . bmse001251 4 8 . . . bmse001251 4 9 . . . bmse001251 4 10 . . . bmse001251 4 11 . . . bmse001251 4 12 . . . bmse001251 4 13 . . . bmse001251 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 . 14.88 . 'relative height' bmse001251 4 2 . 12.20 . 'relative height' bmse001251 4 3 . 14.45 . 'relative height' bmse001251 4 4 . -8.04 . 'relative height' bmse001251 4 5 . 12.97 . 'relative height' bmse001251 4 6 . 6.42 . 'relative height' bmse001251 4 7 . 15.00 . 'relative height' bmse001251 4 8 . 6.98 . 'relative height' bmse001251 4 9 . 11.35 . 'relative height' bmse001251 4 10 . -7.87 . 'relative height' bmse001251 4 11 . 6.73 . 'relative height' bmse001251 4 12 . 3.22 . 'relative height' bmse001251 4 13 . -6.77 . 'relative height' bmse001251 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 . 1 119.3811 . . . . . . . . . . . bmse001251 4 2 . 1 118.8276 . . . . . . . . . . . bmse001251 4 3 . 1 102.5439 . . . . . . . . . . . bmse001251 4 4 . 1 101.1900 . . . . . . . . . . . bmse001251 4 5 . 1 78.6529 . . . . . . . . . . . bmse001251 4 6 . 1 62.2430 . . . . . . . . . . . bmse001251 4 7 . 1 62.1795 . . . . . . . . . . . bmse001251 4 8 . 1 58.3475 . . . . . . . . . . . bmse001251 4 9 . 1 56.9307 . . . . . . . . . . . bmse001251 4 10 . 1 45.0338 . . . . . . . . . . . bmse001251 4 11 . 1 39.8608 . . . . . . . . . . . bmse001251 4 12 . 1 25.3724 . . . . . . . . . . . bmse001251 4 13 . 1 21.4462 . . . . . . . . . . . bmse001251 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 bmse001251 _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' . . 165.64 ppm . . . . . . bmse001251 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 5 2 . . . bmse001251 5 3 . . . bmse001251 5 4 . . . bmse001251 5 5 . . . bmse001251 5 6 . . . bmse001251 5 7 . . . bmse001251 5 8 . . . bmse001251 5 9 . . . bmse001251 5 10 . . . bmse001251 5 11 . . . bmse001251 5 12 . . . bmse001251 5 13 . . . bmse001251 5 14 . . . bmse001251 5 15 . . . bmse001251 5 16 . . . bmse001251 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 . 91714.29 . 'relative height' bmse001251 5 2 . 109926.97 . 'relative height' bmse001251 5 3 . 152484.68 . 'relative height' bmse001251 5 4 . 67024.21 . 'relative height' bmse001251 5 5 . 77868.21 . 'relative height' bmse001251 5 6 . 134930.19 . 'relative height' bmse001251 5 7 . 125915.19 . 'relative height' bmse001251 5 8 . 140566.24 . 'relative height' bmse001251 5 9 . 265831.62 . 'relative height' bmse001251 5 10 . 295446.83 . 'relative height' bmse001251 5 11 . 50440.87 . 'relative height' bmse001251 5 12 . 50280.16 . 'relative height' bmse001251 5 13 . 305439.86 . 'relative height' bmse001251 5 14 . 31479.37 . 'relative height' bmse001251 5 15 . 43171.09 . 'relative height' bmse001251 5 16 . 44397.43 . 'relative height' bmse001251 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 . 1 119.3371 . . . . . . . . . . . bmse001251 5 1 . 2 7.2875 . . . . . . . . . . . bmse001251 5 2 . 1 118.6683 . . . . . . . . . . . bmse001251 5 2 . 2 7.6133 . . . . . . . . . . . bmse001251 5 3 . 1 102.4556 . . . . . . . . . . . bmse001251 5 3 . 2 6.3629 . . . . . . . . . . . bmse001251 5 4 . 1 101.2043 . . . . . . . . . . . bmse001251 5 4 . 2 5.8215 . . . . . . . . . . . bmse001251 5 5 . 1 101.2303 . . . . . . . . . . . bmse001251 5 5 . 2 5.8549 . . . . . . . . . . . bmse001251 5 6 . 1 78.6115 . . . . . . . . . . . bmse001251 5 6 . 2 6.5993 . . . . . . . . . . . bmse001251 5 7 . 1 62.2044 . . . . . . . . . . . bmse001251 5 7 . 2 3.9787 . . . . . . . . . . . bmse001251 5 8 . 1 62.1432 . . . . . . . . . . . bmse001251 5 8 . 2 5.1664 . . . . . . . . . . . bmse001251 5 9 . 1 58.3510 . . . . . . . . . . . bmse001251 5 9 . 2 3.2258 . . . . . . . . . . . bmse001251 5 10 . 1 56.8219 . . . . . . . . . . . bmse001251 5 10 . 2 3.9073 . . . . . . . . . . . bmse001251 5 11 . 1 45.1394 . . . . . . . . . . . bmse001251 5 11 . 2 3.3880 . . . . . . . . . . . bmse001251 5 12 . 1 45.1394 . . . . . . . . . . . bmse001251 5 12 . 2 4.1215 . . . . . . . . . . . bmse001251 5 13 . 1 39.7279 . . . . . . . . . . . bmse001251 5 13 . 2 2.8604 . . . . . . . . . . . bmse001251 5 14 . 1 25.2364 . . . . . . . . . . . bmse001251 5 14 . 2 1.2145 . . . . . . . . . . . bmse001251 5 15 . 1 21.2777 . . . . . . . . . . . bmse001251 5 15 . 2 3.0080 . . . . . . . . . . . bmse001251 5 16 . 1 21.2777 . . . . . . . . . . . bmse001251 5 16 . 2 3.2350 . . . . . . . . . . . bmse001251 5 stop_ save_