######################### # 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 bmse001299 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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 . . . . . . bmse001299 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 . . bmse001299 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 . . . bmse001299 1 2 . . . bmse001299 1 3 . . . bmse001299 1 4 . . . bmse001299 1 5 . . . bmse001299 1 6 . . . bmse001299 1 7 . . . bmse001299 1 8 . . . bmse001299 1 9 . . . bmse001299 1 10 . . . bmse001299 1 11 . . . bmse001299 1 12 . . . bmse001299 1 13 . . . bmse001299 1 14 . . . bmse001299 1 15 . . . bmse001299 1 16 . . . bmse001299 1 17 . . . bmse001299 1 18 . . . bmse001299 1 19 . . . bmse001299 1 20 . . . bmse001299 1 21 . . . bmse001299 1 22 . . . bmse001299 1 23 . . . bmse001299 1 24 . . . bmse001299 1 25 . . . bmse001299 1 26 . . . bmse001299 1 27 . . . bmse001299 1 28 . . . bmse001299 1 29 . . . bmse001299 1 30 . . . bmse001299 1 31 . . . bmse001299 1 32 . . . bmse001299 1 33 . . . bmse001299 1 34 . . . bmse001299 1 35 . . . bmse001299 1 36 . . . bmse001299 1 37 . . . bmse001299 1 38 . . . bmse001299 1 39 . . . bmse001299 1 40 . . . bmse001299 1 41 . . . bmse001299 1 42 . . . bmse001299 1 43 . . . bmse001299 1 44 . . . bmse001299 1 45 . . . bmse001299 1 46 . . . bmse001299 1 47 . . . bmse001299 1 48 . . . bmse001299 1 49 . . . bmse001299 1 50 . . . bmse001299 1 51 . . . bmse001299 1 52 . . . bmse001299 1 53 . . . bmse001299 1 54 . . . bmse001299 1 55 . . . bmse001299 1 56 . . . bmse001299 1 57 . . . bmse001299 1 58 . . . bmse001299 1 59 . . . bmse001299 1 60 . . . bmse001299 1 61 . . . bmse001299 1 62 . . . bmse001299 1 63 . . . bmse001299 1 64 . . . bmse001299 1 65 . . . bmse001299 1 66 . . . bmse001299 1 67 . . . bmse001299 1 68 . . . bmse001299 1 69 . . . bmse001299 1 70 . . . bmse001299 1 71 . . . bmse001299 1 72 . . . bmse001299 1 73 . . . bmse001299 1 74 . . . bmse001299 1 75 . . . bmse001299 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 . 2.58 . 'relative height' bmse001299 1 2 . 2.57 . 'relative height' bmse001299 1 3 . 0.30 . 'relative height' bmse001299 1 4 . 4.43 . 'relative height' bmse001299 1 5 . 2.88 . 'relative height' bmse001299 1 6 . 2.84 . 'relative height' bmse001299 1 7 . 0.40 . 'relative height' bmse001299 1 8 . 0.40 . 'relative height' bmse001299 1 9 . 2.09 . 'relative height' bmse001299 1 10 . 2.03 . 'relative height' bmse001299 1 11 . 2.97 . 'relative height' bmse001299 1 12 . 2.95 . 'relative height' bmse001299 1 13 . 0.43 . 'relative height' bmse001299 1 14 . 0.41 . 'relative height' bmse001299 1 15 . 2.04 . 'relative height' bmse001299 1 16 . 2.05 . 'relative height' bmse001299 1 17 . 0.24 . 'relative height' bmse001299 1 18 . 0.36 . 'relative height' bmse001299 1 19 . 0.38 . 'relative height' bmse001299 1 20 . 0.59 . 'relative height' bmse001299 1 21 . 0.75 . 'relative height' bmse001299 1 22 . 0.56 . 'relative height' bmse001299 1 23 . 0.39 . 'relative height' bmse001299 1 24 . 0.46 . 'relative height' bmse001299 1 25 . 0.37 . 'relative height' bmse001299 1 26 . 0.28 . 'relative height' bmse001299 1 27 . 0.26 . 'relative height' bmse001299 1 28 . 0.43 . 'relative height' bmse001299 1 29 . 0.55 . 'relative height' bmse001299 1 30 . 0.59 . 'relative height' bmse001299 1 31 . 0.72 . 'relative height' bmse001299 1 32 . 0.61 . 'relative height' bmse001299 1 33 . 0.59 . 'relative height' bmse001299 1 34 . 0.62 . 'relative height' bmse001299 1 35 . 0.26 . 'relative height' bmse001299 1 36 . 0.34 . 'relative height' bmse001299 1 37 . 0.81 . 'relative height' bmse001299 1 38 . 0.65 . 'relative height' bmse001299 1 39 . 1.22 . 'relative height' bmse001299 1 40 . 0.91 . 'relative height' bmse001299 1 41 . 0.70 . 'relative height' bmse001299 1 42 . 0.87 . 'relative height' bmse001299 1 43 . 0.89 . 'relative height' bmse001299 1 44 . 0.88 . 'relative height' bmse001299 1 45 . 0.37 . 'relative height' bmse001299 1 46 . 0.52 . 'relative height' bmse001299 1 47 . 0.65 . 'relative height' bmse001299 1 48 . 0.64 . 'relative height' bmse001299 1 49 . 0.59 . 'relative height' bmse001299 1 50 . 0.59 . 'relative height' bmse001299 1 51 . 0.52 . 'relative height' bmse001299 1 52 . 0.49 . 'relative height' bmse001299 1 53 . 0.54 . 'relative height' bmse001299 1 54 . 0.48 . 'relative height' bmse001299 1 55 . 0.69 . 'relative height' bmse001299 1 56 . 0.72 . 'relative height' bmse001299 1 57 . 0.65 . 'relative height' bmse001299 1 58 . 0.63 . 'relative height' bmse001299 1 59 . 0.74 . 'relative height' bmse001299 1 60 . 0.65 . 'relative height' bmse001299 1 61 . 0.71 . 'relative height' bmse001299 1 62 . 0.59 . 'relative height' bmse001299 1 63 . 0.30 . 'relative height' bmse001299 1 64 . 0.51 . 'relative height' bmse001299 1 65 . 15.00 . 'relative height' bmse001299 1 66 . 0.33 . 'relative height' bmse001299 1 67 . 1.05 . 'relative height' bmse001299 1 68 . 1.02 . 'relative height' bmse001299 1 69 . 0.32 . 'relative height' bmse001299 1 70 . 2.28 . 'relative height' bmse001299 1 71 . 7.37 . 'relative height' bmse001299 1 72 . 7.25 . 'relative height' bmse001299 1 73 . 0.27 . 'relative height' bmse001299 1 74 . 0.25 . 'relative height' bmse001299 1 75 . 0.28 . 'relative height' bmse001299 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 7.5101 . . . . . . . . . . . bmse001299 1 2 . 1 7.4983 . . . . . . . . . . . bmse001299 1 3 . 1 7.3654 . . . . . . . . . . . bmse001299 1 4 . 1 7.2658 . . . . . . . . . . . bmse001299 1 5 . 1 6.2996 . . . . . . . . . . . bmse001299 1 6 . 1 6.2942 . . . . . . . . . . . bmse001299 1 7 . 1 6.2621 . . . . . . . . . . . bmse001299 1 8 . 1 6.2568 . . . . . . . . . . . bmse001299 1 9 . 1 6.2196 . . . . . . . . . . . bmse001299 1 10 . 1 6.2078 . . . . . . . . . . . bmse001299 1 11 . 1 5.6093 . . . . . . . . . . . bmse001299 1 12 . 1 5.6046 . . . . . . . . . . . bmse001299 1 13 . 1 5.5901 . . . . . . . . . . . bmse001299 1 14 . 1 5.5855 . . . . . . . . . . . bmse001299 1 15 . 1 5.0116 . . . . . . . . . . . bmse001299 1 16 . 1 4.9957 . . . . . . . . . . . bmse001299 1 17 . 1 4.9173 . . . . . . . . . . . bmse001299 1 18 . 1 3.5258 . . . . . . . . . . . bmse001299 1 19 . 1 3.5193 . . . . . . . . . . . bmse001299 1 20 . 1 3.5102 . . . . . . . . . . . bmse001299 1 21 . 1 3.5048 . . . . . . . . . . . bmse001299 1 22 . 1 3.4993 . . . . . . . . . . . bmse001299 1 23 . 1 3.4946 . . . . . . . . . . . bmse001299 1 24 . 1 3.4892 . . . . . . . . . . . bmse001299 1 25 . 1 3.4837 . . . . . . . . . . . bmse001299 1 26 . 1 2.4905 . . . . . . . . . . . bmse001299 1 27 . 1 2.4715 . . . . . . . . . . . bmse001299 1 28 . 1 2.3564 . . . . . . . . . . . bmse001299 1 29 . 1 2.3498 . . . . . . . . . . . bmse001299 1 30 . 1 2.3457 . . . . . . . . . . . bmse001299 1 31 . 1 2.3384 . . . . . . . . . . . bmse001299 1 32 . 1 2.3351 . . . . . . . . . . . bmse001299 1 33 . 1 2.3303 . . . . . . . . . . . bmse001299 1 34 . 1 2.3230 . . . . . . . . . . . bmse001299 1 35 . 1 2.3152 . . . . . . . . . . . bmse001299 1 36 . 1 2.2803 . . . . . . . . . . . bmse001299 1 37 . 1 2.2543 . . . . . . . . . . . bmse001299 1 38 . 1 2.2434 . . . . . . . . . . . bmse001299 1 39 . 1 2.2259 . . . . . . . . . . . bmse001299 1 40 . 1 2.2220 . . . . . . . . . . . bmse001299 1 41 . 1 2.2178 . . . . . . . . . . . bmse001299 1 42 . 1 2.2058 . . . . . . . . . . . bmse001299 1 43 . 1 2.1979 . . . . . . . . . . . bmse001299 1 44 . 1 2.1758 . . . . . . . . . . . bmse001299 1 45 . 1 2.1521 . . . . . . . . . . . bmse001299 1 46 . 1 1.8703 . . . . . . . . . . . bmse001299 1 47 . 1 1.8639 . . . . . . . . . . . bmse001299 1 48 . 1 1.8564 . . . . . . . . . . . bmse001299 1 49 . 1 1.8509 . . . . . . . . . . . bmse001299 1 50 . 1 1.8490 . . . . . . . . . . . bmse001299 1 51 . 1 1.8444 . . . . . . . . . . . bmse001299 1 52 . 1 1.8355 . . . . . . . . . . . bmse001299 1 53 . 1 1.8278 . . . . . . . . . . . bmse001299 1 54 . 1 1.8214 . . . . . . . . . . . bmse001299 1 55 . 1 1.7302 . . . . . . . . . . . bmse001299 1 56 . 1 1.7232 . . . . . . . . . . . bmse001299 1 57 . 1 1.7149 . . . . . . . . . . . bmse001299 1 58 . 1 1.7079 . . . . . . . . . . . bmse001299 1 59 . 1 1.7034 . . . . . . . . . . . bmse001299 1 60 . 1 1.6962 . . . . . . . . . . . bmse001299 1 61 . 1 1.6889 . . . . . . . . . . . bmse001299 1 62 . 1 1.6823 . . . . . . . . . . . bmse001299 1 63 . 1 1.3236 . . . . . . . . . . . bmse001299 1 64 . 1 1.3164 . . . . . . . . . . . bmse001299 1 65 . 1 1.3002 . . . . . . . . . . . bmse001299 1 66 . 1 1.2523 . . . . . . . . . . . bmse001299 1 67 . 1 1.2223 . . . . . . . . . . . bmse001299 1 68 . 1 1.2071 . . . . . . . . . . . bmse001299 1 69 . 1 1.1687 . . . . . . . . . . . bmse001299 1 70 . 1 1.1528 . . . . . . . . . . . bmse001299 1 71 . 1 1.1384 . . . . . . . . . . . bmse001299 1 72 . 1 1.1230 . . . . . . . . . . . bmse001299 1 73 . 1 1.0956 . . . . . . . . . . . bmse001299 1 74 . 1 1.0810 . . . . . . . . . . . bmse001299 1 75 . 1 1.0260 . . . . . . . . . . . bmse001299 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 bmse001299 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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 . . . . . . bmse001299 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 . . bmse001299 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 . . . bmse001299 2 2 . . . bmse001299 2 3 . . . bmse001299 2 4 . . . bmse001299 2 5 . . . bmse001299 2 6 . . . bmse001299 2 7 . . . bmse001299 2 8 . . . bmse001299 2 9 . . . bmse001299 2 10 . . . bmse001299 2 11 . . . bmse001299 2 12 . . . bmse001299 2 13 . . . bmse001299 2 14 . . . bmse001299 2 15 . . . bmse001299 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 . 0.25 . 'relative height' bmse001299 2 2 . 0.25 . 'relative height' bmse001299 2 3 . 0.51 . 'relative height' bmse001299 2 4 . 0.31 . 'relative height' bmse001299 2 5 . 0.62 . 'relative height' bmse001299 2 6 . 0.50 . 'relative height' bmse001299 2 7 . 0.52 . 'relative height' bmse001299 2 8 . 0.64 . 'relative height' bmse001299 2 9 . 0.48 . 'relative height' bmse001299 2 10 . 0.64 . 'relative height' bmse001299 2 11 . 0.69 . 'relative height' bmse001299 2 12 . 0.55 . 'relative height' bmse001299 2 13 . 0.46 . 'relative height' bmse001299 2 14 . 0.65 . 'relative height' bmse001299 2 15 . 0.67 . 'relative height' bmse001299 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 . 1 210.2039 . . . . . . . . . . . bmse001299 2 2 . 1 170.5588 . . . . . . . . . . . bmse001299 2 3 . 1 162.5672 . . . . . . . . . . . bmse001299 2 4 . 1 140.2735 . . . . . . . . . . . bmse001299 2 5 . 1 132.1731 . . . . . . . . . . . bmse001299 2 6 . 1 121.8157 . . . . . . . . . . . bmse001299 2 7 . 1 84.5736 . . . . . . . . . . . bmse001299 2 8 . 1 78.5175 . . . . . . . . . . . bmse001299 2 9 . 1 59.1844 . . . . . . . . . . . bmse001299 2 10 . 1 44.2381 . . . . . . . . . . . bmse001299 2 11 . 1 40.7684 . . . . . . . . . . . bmse001299 2 12 . 1 29.8316 . . . . . . . . . . . bmse001299 2 13 . 1 28.3675 . . . . . . . . . . . bmse001299 2 14 . 1 18.3846 . . . . . . . . . . . bmse001299 2 15 . 1 17.4673 . . . . . . . . . . . bmse001299 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 . . . . 11 210.2039 1 . 1 1 1 BMET001299 C11 . . . bmse001299 2 2 1 . . . . 13 170.5588 1 . 1 1 1 BMET001299 C13 . . . bmse001299 2 3 1 . . . . 6 162.5672 1 . 1 1 1 BMET001299 C6 . . . bmse001299 2 4 1 . . . . 9 140.2735 1 . 1 1 1 BMET001299 C9 . . . bmse001299 2 5 1 . . . . 7 132.1731 1 . 1 1 1 BMET001299 C7 . . . bmse001299 2 6 1 . . . . 2 121.8157 1 . 1 1 1 BMET001299 C2 . . . bmse001299 2 7 1 . . . . 15 84.5736 1 . 1 1 1 BMET001299 C15 . . . bmse001299 2 8 1 . . . . 12 78.5175 1 . 1 1 1 BMET001299 C12 . . . bmse001299 2 9 1 . . . . 14 59.1844 1 . 1 1 1 BMET001299 C14 . . . bmse001299 2 10 1 . . . . 10 44.2381 1 . 1 1 1 BMET001299 C10 . . . bmse001299 2 11 1 . . . . 8 40.7684 1 . 1 1 1 BMET001299 C8 . . . bmse001299 2 12 1 . . . . 4 29.8316 1 . 1 1 1 BMET001299 C4 . . . bmse001299 2 13 1 . . . . 5 28.3675 1 . 1 1 1 BMET001299 C5 . . . bmse001299 2 14 1 . . . . 3 18.3846 1 . 1 1 1 BMET001299 C3 . . . bmse001299 2 15 1 . . . . 1 17.4673 1 . 1 1 1 BMET001299 C1 . . . bmse001299 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 bmse001299 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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 . . . . . . bmse001299 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 . . bmse001299 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 . . . bmse001299 3 2 . . . bmse001299 3 3 . . . bmse001299 3 4 . . . bmse001299 3 5 . . . bmse001299 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 . 12.47 . 'relative height' bmse001299 3 2 . 12.90 . 'relative height' bmse001299 3 3 . 14.49 . 'relative height' bmse001299 3 4 . 15.00 . 'relative height' bmse001299 3 5 . 13.00 . 'relative height' bmse001299 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 . 1 162.6133 . . . . . . . . . . . bmse001299 3 2 . 1 132.2197 . . . . . . . . . . . bmse001299 3 3 . 1 78.5626 . . . . . . . . . . . bmse001299 3 4 . 1 44.2861 . . . . . . . . . . . bmse001299 3 5 . 1 40.8131 . . . . . . . . . . . bmse001299 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 bmse001299 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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 . . . . . . bmse001299 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 . . bmse001299 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 . . . bmse001299 4 2 . . . bmse001299 4 3 . . . bmse001299 4 4 . . . bmse001299 4 5 . . . bmse001299 4 6 . . . bmse001299 4 7 . . . bmse001299 4 8 . . . bmse001299 4 9 . . . bmse001299 4 10 . . . bmse001299 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 . 7.26 . 'relative height' bmse001299 4 2 . 9.60 . 'relative height' bmse001299 4 3 . -9.02 . 'relative height' bmse001299 4 4 . 10.02 . 'relative height' bmse001299 4 5 . 11.59 . 'relative height' bmse001299 4 6 . 4.97 . 'relative height' bmse001299 4 7 . -11.24 . 'relative height' bmse001299 4 8 . -5.54 . 'relative height' bmse001299 4 9 . 15.00 . 'relative height' bmse001299 4 10 . 11.44 . 'relative height' bmse001299 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 . 1 162.5629 . . . . . . . . . . . bmse001299 4 2 . 1 132.1689 . . . . . . . . . . . bmse001299 4 3 . 1 121.8127 . . . . . . . . . . . bmse001299 4 4 . 1 78.5122 . . . . . . . . . . . bmse001299 4 5 . 1 44.2370 . . . . . . . . . . . bmse001299 4 6 . 1 40.7640 . . . . . . . . . . . bmse001299 4 7 . 1 29.8275 . . . . . . . . . . . bmse001299 4 8 . 1 28.3644 . . . . . . . . . . . bmse001299 4 9 . 1 18.3807 . . . . . . . . . . . bmse001299 4 10 . 1 17.4633 . . . . . . . . . . . bmse001299 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 bmse001299 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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 . . . . . . bmse001299 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001299 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 . . bmse001299 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 . . . bmse001299 5 2 . . . bmse001299 5 3 . . . bmse001299 5 4 . . . bmse001299 5 5 . . . bmse001299 5 6 . . . bmse001299 5 7 . . . bmse001299 5 8 . . . bmse001299 5 9 . . . bmse001299 5 10 . . . bmse001299 5 11 . . . bmse001299 5 12 . . . bmse001299 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 . 106910.10 . 'relative height' bmse001299 5 2 . 103898.72 . 'relative height' bmse001299 5 3 . 114353.18 . 'relative height' bmse001299 5 4 . 147832.95 . 'relative height' bmse001299 5 5 . 92713.48 . 'relative height' bmse001299 5 6 . 65372.48 . 'relative height' bmse001299 5 7 . 62691.03 . 'relative height' bmse001299 5 8 . 45914.95 . 'relative height' bmse001299 5 9 . 61939.09 . 'relative height' bmse001299 5 10 . 45839.96 . 'relative height' bmse001299 5 11 . 177631.95 . 'relative height' bmse001299 5 12 . 103350.82 . 'relative height' bmse001299 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 . 1 132.1903 . . . . . . . . . . . bmse001299 5 1 . 2 6.2064 . . . . . . . . . . . bmse001299 5 2 . 1 121.9029 . . . . . . . . . . . bmse001299 5 2 . 2 5.6016 . . . . . . . . . . . bmse001299 5 3 . 1 121.9029 . . . . . . . . . . . bmse001299 5 3 . 2 6.2908 . . . . . . . . . . . bmse001299 5 4 . 1 78.4775 . . . . . . . . . . . bmse001299 5 4 . 2 4.9966 . . . . . . . . . . . bmse001299 5 5 . 1 44.2602 . . . . . . . . . . . bmse001299 5 5 . 2 3.5062 . . . . . . . . . . . bmse001299 5 6 . 1 40.8152 . . . . . . . . . . . bmse001299 5 6 . 2 2.3433 . . . . . . . . . . . bmse001299 5 7 . 1 29.9561 . . . . . . . . . . . bmse001299 5 7 . 2 1.7032 . . . . . . . . . . . bmse001299 5 8 . 1 29.8812 . . . . . . . . . . . bmse001299 5 8 . 2 2.2376 . . . . . . . . . . . bmse001299 5 9 . 1 28.4583 . . . . . . . . . . . bmse001299 5 9 . 2 1.8441 . . . . . . . . . . . bmse001299 5 10 . 1 28.3834 . . . . . . . . . . . bmse001299 5 10 . 2 2.2024 . . . . . . . . . . . bmse001299 5 11 . 1 18.4230 . . . . . . . . . . . bmse001299 5 11 . 2 1.3097 . . . . . . . . . . . bmse001299 5 12 . 1 17.5992 . . . . . . . . . . . bmse001299 5 12 . 2 1.1394 . . . . . . . . . . . bmse001299 5 stop_ save_