######################### # 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 bmse001331 _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 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001331 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 . . bmse001331 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 . . . bmse001331 1 2 . . . bmse001331 1 3 . . . bmse001331 1 4 . . . bmse001331 1 5 . . . bmse001331 1 6 . . . bmse001331 1 7 . . . bmse001331 1 8 . . . bmse001331 1 9 . . . bmse001331 1 10 . . . bmse001331 1 11 . . . bmse001331 1 12 . . . bmse001331 1 13 . . . bmse001331 1 14 . . . bmse001331 1 15 . . . bmse001331 1 16 . . . bmse001331 1 17 . . . bmse001331 1 18 . . . bmse001331 1 19 . . . bmse001331 1 20 . . . bmse001331 1 21 . . . bmse001331 1 22 . . . bmse001331 1 23 . . . bmse001331 1 24 . . . bmse001331 1 25 . . . bmse001331 1 26 . . . bmse001331 1 27 . . . bmse001331 1 28 . . . bmse001331 1 29 . . . bmse001331 1 30 . . . bmse001331 1 31 . . . bmse001331 1 32 . . . bmse001331 1 33 . . . bmse001331 1 34 . . . bmse001331 1 35 . . . bmse001331 1 36 . . . bmse001331 1 37 . . . bmse001331 1 38 . . . bmse001331 1 39 . . . bmse001331 1 40 . . . bmse001331 1 41 . . . bmse001331 1 42 . . . bmse001331 1 43 . . . bmse001331 1 44 . . . bmse001331 1 45 . . . bmse001331 1 46 . . . bmse001331 1 47 . . . bmse001331 1 48 . . . bmse001331 1 49 . . . bmse001331 1 50 . . . bmse001331 1 51 . . . bmse001331 1 52 . . . bmse001331 1 53 . . . bmse001331 1 54 . . . bmse001331 1 55 . . . bmse001331 1 56 . . . bmse001331 1 57 . . . bmse001331 1 58 . . . bmse001331 1 59 . . . bmse001331 1 60 . . . bmse001331 1 61 . . . bmse001331 1 62 . . . bmse001331 1 63 . . . bmse001331 1 64 . . . bmse001331 1 65 . . . bmse001331 1 66 . . . bmse001331 1 67 . . . bmse001331 1 68 . . . bmse001331 1 69 . . . bmse001331 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 . 0.9513849 . 'relative height' bmse001331 1 2 . 1.015734 . 'relative height' bmse001331 1 3 . 1.313688 . 'relative height' bmse001331 1 4 . 1.398802 . 'relative height' bmse001331 1 5 . 2.537394 . 'relative height' bmse001331 1 6 . 2.712415 . 'relative height' bmse001331 1 7 . 0.757137 . 'relative height' bmse001331 1 8 . 1.516079 . 'relative height' bmse001331 1 9 . 1.432068 . 'relative height' bmse001331 1 10 . 1.37303 . 'relative height' bmse001331 1 11 . 1.555872 . 'relative height' bmse001331 1 12 . 1.35625 . 'relative height' bmse001331 1 13 . 1.4286 . 'relative height' bmse001331 1 14 . 3.813159 . 'relative height' bmse001331 1 15 . 2.988001 . 'relative height' bmse001331 1 16 . 0.8297889 . 'relative height' bmse001331 1 17 . 1.033319 . 'relative height' bmse001331 1 18 . 3.080123 . 'relative height' bmse001331 1 19 . 2.688388 . 'relative height' bmse001331 1 20 . 2.704666 . 'relative height' bmse001331 1 21 . 2.131715 . 'relative height' bmse001331 1 22 . 3.737282 . 'relative height' bmse001331 1 23 . 1.376388 . 'relative height' bmse001331 1 24 . 2.380081 . 'relative height' bmse001331 1 25 . 1.852921 . 'relative height' bmse001331 1 26 . 1.677056 . 'relative height' bmse001331 1 27 . 1.745389 . 'relative height' bmse001331 1 28 . 2.09697 . 'relative height' bmse001331 1 29 . 0.8906789 . 'relative height' bmse001331 1 30 . 0.8796682 . 'relative height' bmse001331 1 31 . 1.950008 . 'relative height' bmse001331 1 32 . 2.133657 . 'relative height' bmse001331 1 33 . 1.506868 . 'relative height' bmse001331 1 34 . 1.705303 . 'relative height' bmse001331 1 35 . 1.306104 . 'relative height' bmse001331 1 36 . 1.465546 . 'relative height' bmse001331 1 37 . 1.956982 . 'relative height' bmse001331 1 38 . 4.073426 . 'relative height' bmse001331 1 39 . 3.259652 . 'relative height' bmse001331 1 40 . 3.450991 . 'relative height' bmse001331 1 41 . 2.651658 . 'relative height' bmse001331 1 42 . 3.649976 . 'relative height' bmse001331 1 43 . 3.410661 . 'relative height' bmse001331 1 44 . 3.225651 . 'relative height' bmse001331 1 45 . 2.838489 . 'relative height' bmse001331 1 46 . 2.039422 . 'relative height' bmse001331 1 47 . 1.962644 . 'relative height' bmse001331 1 48 . 2.012659 . 'relative height' bmse001331 1 49 . 2.033584 . 'relative height' bmse001331 1 50 . 2.227259 . 'relative height' bmse001331 1 51 . 1.432084 . 'relative height' bmse001331 1 52 . 0.9663873 . 'relative height' bmse001331 1 53 . 0.8428076 . 'relative height' bmse001331 1 54 . 1.256604 . 'relative height' bmse001331 1 55 . 1.07634 . 'relative height' bmse001331 1 56 . 0.700935 . 'relative height' bmse001331 1 57 . 0.8529614 . 'relative height' bmse001331 1 58 . 0.6387261 . 'relative height' bmse001331 1 59 . 1.09303 . 'relative height' bmse001331 1 60 . 0.6762403 . 'relative height' bmse001331 1 61 . 1.131934 . 'relative height' bmse001331 1 62 . 1.383676 . 'relative height' bmse001331 1 63 . 1.424344 . 'relative height' bmse001331 1 64 . 1.289241 . 'relative height' bmse001331 1 65 . 0.3307984 . 'relative height' bmse001331 1 66 . 15.0 . 'relative height' bmse001331 1 67 . 1.200714 . 'relative height' bmse001331 1 68 . 2.31958 . 'relative height' bmse001331 1 69 . 1.244556 . 'relative height' bmse001331 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 5.224848 . . . . . . . . . . . bmse001331 1 2 . 1 5.217329 . . . . . . . . . . . bmse001331 1 3 . 1 4.673267 . . . . . . . . . . . bmse001331 1 4 . 1 4.657233 . . . . . . . . . . . bmse001331 1 5 . 1 4.429759 . . . . . . . . . . . bmse001331 1 6 . 1 4.414014 . . . . . . . . . . . bmse001331 1 7 . 1 3.987105 . . . . . . . . . . . bmse001331 1 8 . 1 3.970133 . . . . . . . . . . . bmse001331 1 9 . 1 3.966538 . . . . . . . . . . . bmse001331 1 10 . 1 3.961308 . . . . . . . . . . . bmse001331 1 11 . 1 3.957689 . . . . . . . . . . . bmse001331 1 12 . 1 3.953528 . . . . . . . . . . . bmse001331 1 13 . 1 3.94981 . . . . . . . . . . . bmse001331 1 14 . 1 3.932776 . . . . . . . . . . . bmse001331 1 15 . 1 3.925497 . . . . . . . . . . . bmse001331 1 16 . 1 3.904256 . . . . . . . . . . . bmse001331 1 17 . 1 3.899631 . . . . . . . . . . . bmse001331 1 18 . 1 3.887389 . . . . . . . . . . . bmse001331 1 19 . 1 3.873038 . . . . . . . . . . . bmse001331 1 20 . 1 3.864483 . . . . . . . . . . . bmse001331 1 21 . 1 3.858757 . . . . . . . . . . . bmse001331 1 22 . 1 3.854212 . . . . . . . . . . . bmse001331 1 23 . 1 3.846433 . . . . . . . . . . . bmse001331 1 24 . 1 3.833874 . . . . . . . . . . . bmse001331 1 25 . 1 3.81753 . . . . . . . . . . . bmse001331 1 26 . 1 3.813355 . . . . . . . . . . . bmse001331 1 27 . 1 3.805271 . . . . . . . . . . . bmse001331 1 28 . 1 3.79729 . . . . . . . . . . . bmse001331 1 29 . 1 3.782535 . . . . . . . . . . . bmse001331 1 30 . 1 3.773455 . . . . . . . . . . . bmse001331 1 31 . 1 3.728292 . . . . . . . . . . . bmse001331 1 32 . 1 3.724857 . . . . . . . . . . . bmse001331 1 33 . 1 3.707424 . . . . . . . . . . . bmse001331 1 34 . 1 3.703997 . . . . . . . . . . . bmse001331 1 35 . 1 3.67641 . . . . . . . . . . . bmse001331 1 36 . 1 3.672935 . . . . . . . . . . . bmse001331 1 37 . 1 3.666257 . . . . . . . . . . . bmse001331 1 38 . 1 3.652774 . . . . . . . . . . . bmse001331 1 39 . 1 3.646174 . . . . . . . . . . . bmse001331 1 40 . 1 3.64116 . . . . . . . . . . . bmse001331 1 41 . 1 3.633273 . . . . . . . . . . . bmse001331 1 42 . 1 3.628242 . . . . . . . . . . . bmse001331 1 43 . 1 3.617087 . . . . . . . . . . . bmse001331 1 44 . 1 3.609547 . . . . . . . . . . . bmse001331 1 45 . 1 3.601556 . . . . . . . . . . . bmse001331 1 46 . 1 3.58953 . . . . . . . . . . . bmse001331 1 47 . 1 3.582143 . . . . . . . . . . . bmse001331 1 48 . 1 3.568848 . . . . . . . . . . . bmse001331 1 49 . 1 3.565753 . . . . . . . . . . . bmse001331 1 50 . 1 3.549873 . . . . . . . . . . . bmse001331 1 51 . 1 3.541358 . . . . . . . . . . . bmse001331 1 52 . 1 3.533911 . . . . . . . . . . . bmse001331 1 53 . 1 3.5296 . . . . . . . . . . . bmse001331 1 54 . 1 3.525569 . . . . . . . . . . . bmse001331 1 55 . 1 3.521417 . . . . . . . . . . . bmse001331 1 56 . 1 3.513903 . . . . . . . . . . . bmse001331 1 57 . 1 3.505596 . . . . . . . . . . . bmse001331 1 58 . 1 3.32034 . . . . . . . . . . . bmse001331 1 59 . 1 3.303113 . . . . . . . . . . . bmse001331 1 60 . 1 3.286325 . . . . . . . . . . . bmse001331 1 61 . 1 2.722327 . . . . . . . . . . . bmse001331 1 62 . 1 2.71295 . . . . . . . . . . . bmse001331 1 63 . 1 2.697446 . . . . . . . . . . . bmse001331 1 64 . 1 2.688172 . . . . . . . . . . . bmse001331 1 65 . 1 2.042473 . . . . . . . . . . . bmse001331 1 66 . 1 2.022583 . . . . . . . . . . . bmse001331 1 67 . 1 1.762674 . . . . . . . . . . . bmse001331 1 68 . 1 1.738152 . . . . . . . . . . . bmse001331 1 69 . 1 1.713834 . . . . . . . . . . . bmse001331 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Entry_ID bmse001331 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 16 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001331 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001331 10 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 . . bmse001331 10 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 . . . bmse001331 10 2 . . . bmse001331 10 3 . . . bmse001331 10 4 . . . bmse001331 10 5 . . . bmse001331 10 6 . . . bmse001331 10 7 . . . bmse001331 10 8 . . . bmse001331 10 9 . . . bmse001331 10 10 . . . bmse001331 10 11 . . . bmse001331 10 12 . . . bmse001331 10 13 . . . bmse001331 10 14 . . . bmse001331 10 15 . . . bmse001331 10 16 . . . bmse001331 10 17 . . . bmse001331 10 18 . . . bmse001331 10 19 . . . bmse001331 10 20 . . . bmse001331 10 21 . . . bmse001331 10 22 . . . bmse001331 10 23 . . . bmse001331 10 24 . . . bmse001331 10 25 . . . bmse001331 10 26 . . . bmse001331 10 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 . 96021.1298828125 . 'relative height' bmse001331 10 2 . 47235.6142578125 . 'relative height' bmse001331 10 3 . 51258.8642578125 . 'relative height' bmse001331 10 4 . 96570.783203125 . 'relative height' bmse001331 10 5 . 46230.8017578125 . 'relative height' bmse001331 10 6 . 62000.412109375 . 'relative height' bmse001331 10 7 . 89714.2568359375 . 'relative height' bmse001331 10 8 . 114236.5322265625 . 'relative height' bmse001331 10 9 . 94707.939453125 . 'relative height' bmse001331 10 10 . 52730.3671875 . 'relative height' bmse001331 10 11 . 148864.3779296875 . 'relative height' bmse001331 10 12 . 115244.2041015625 . 'relative height' bmse001331 10 13 . 52347.7890625 . 'relative height' bmse001331 10 14 . 117780.763671875 . 'relative height' bmse001331 10 15 . 71013.04296875 . 'relative height' bmse001331 10 16 . 71806.626953125 . 'relative height' bmse001331 10 17 . 107388.0341796875 . 'relative height' bmse001331 10 18 . 93857.3798828125 . 'relative height' bmse001331 10 19 . 191352.1396484375 . 'relative height' bmse001331 10 20 . 55944.2177734375 . 'relative height' bmse001331 10 21 . 99165.65234375 . 'relative height' bmse001331 10 22 . 67542.2236328125 . 'relative height' bmse001331 10 23 . 91060.69921875 . 'relative height' bmse001331 10 24 . 79492.2685546875 . 'relative height' bmse001331 10 25 . 63939.9501953125 . 'relative height' bmse001331 10 26 . 317682.142578125 . 'relative height' bmse001331 10 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 . 1 103.43352933692218 . . . . . . . . . . . bmse001331 10 1 . 2 4.177692199537709 . . . . . . . . . . . bmse001331 10 2 . 1 96.35711912002898 . . . . . . . . . . . bmse001331 10 2 . 2 4.315286835226541 . . . . . . . . . . . bmse001331 10 3 . 1 91.75745247904841 . . . . . . . . . . . bmse001331 10 3 . 2 4.883612504376062 . . . . . . . . . . . bmse001331 10 4 . 1 80.79145640433919 . . . . . . . . . . . bmse001331 10 4 . 2 3.248169090408969 . . . . . . . . . . . bmse001331 10 5 . 1 74.6628169013715 . . . . . . . . . . . bmse001331 10 5 . 2 3.2906905766834136 . . . . . . . . . . . bmse001331 10 6 . 1 74.02330669236618 . . . . . . . . . . . bmse001331 10 6 . 2 2.974141734418103 . . . . . . . . . . . bmse001331 10 7 . 1 73.49038151819508 . . . . . . . . . . . bmse001331 10 7 . 2 3.529283360778909 . . . . . . . . . . . bmse001331 10 8 . 1 72.6377012395213 . . . . . . . . . . . bmse001331 10 8 . 2 3.281241357511315 . . . . . . . . . . . bmse001331 10 9 . 1 72.42453116985287 . . . . . . . . . . . bmse001331 10 9 . 2 3.3379366725439077 . . . . . . . . . . . bmse001331 10 10 . 1 71.67843592601332 . . . . . . . . . . . bmse001331 10 10 . 2 3.184386860997302 . . . . . . . . . . . bmse001331 10 11 . 1 71.038925717008 . . . . . . . . . . . bmse001331 10 11 . 2 3.5670802374673043 . . . . . . . . . . . bmse001331 10 12 . 1 70.23953795575135 . . . . . . . . . . . bmse001331 10 12 . 2 3.27887905271829 . . . . . . . . . . . bmse001331 10 13 . 1 69.54673522932892 . . . . . . . . . . . bmse001331 10 13 . 2 3.6828331723255148 . . . . . . . . . . . bmse001331 10 14 . 1 68.74734746807226 . . . . . . . . . . . bmse001331 10 14 . 2 3.177299946618228 . . . . . . . . . . . bmse001331 10 15 . 1 67.89466718939849 . . . . . . . . . . . bmse001331 10 15 . 2 3.5741671518463782 . . . . . . . . . . . bmse001331 10 16 . 1 67.04198691072473 . . . . . . . . . . . bmse001331 10 16 . 2 3.482037264918415 . . . . . . . . . . . bmse001331 10 17 . 1 63.10038675690773 . . . . . . . . . . . bmse001331 10 17 . 2 3.32423070285191 . . . . . . . . . . . bmse001331 10 18 . 1 63.10038675690773 . . . . . . . . . . . bmse001331 10 18 . 2 3.570516317166249 . . . . . . . . . . . bmse001331 10 19 . 1 62.142051504785734 . . . . . . . . . . . bmse001331 10 19 . 2 3.6092719214492157 . . . . . . . . . . . bmse001331 10 20 . 1 60.33019891874259 . . . . . . . . . . . bmse001331 10 20 . 2 3.559264690116355 . . . . . . . . . . . bmse001331 10 21 . 1 60.28527695379937 . . . . . . . . . . . bmse001331 10 21 . 2 3.6230239100657524 . . . . . . . . . . . bmse001331 10 22 . 1 60.3601468953714 . . . . . . . . . . . bmse001331 10 22 . 2 3.7280390958647596 . . . . . . . . . . . bmse001331 10 23 . 1 52.66255964047217 . . . . . . . . . . . bmse001331 10 23 . 2 3.320441922554986 . . . . . . . . . . . bmse001331 10 24 . 1 41.50079379917722 . . . . . . . . . . . bmse001331 10 24 . 2 2.6106549230044327 . . . . . . . . . . . bmse001331 10 25 . 1 41.4258826190343 . . . . . . . . . . . bmse001331 10 25 . 2 1.3028966841064953 . . . . . . . . . . . bmse001331 10 26 . 1 22.32353168258991 . . . . . . . . . . . bmse001331 10 26 . 2 1.8716985947052265 . . . . . . . . . . . bmse001331 10 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 bmse001331 _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 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001331 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 . . bmse001331 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 . . . bmse001331 2 2 . . . bmse001331 2 3 . . . bmse001331 2 4 . . . bmse001331 2 5 . . . bmse001331 2 6 . . . bmse001331 2 7 . . . bmse001331 2 8 . . . bmse001331 2 9 . . . bmse001331 2 10 . . . bmse001331 2 11 . . . bmse001331 2 12 . . . bmse001331 2 13 . . . bmse001331 2 14 . . . bmse001331 2 15 . . . bmse001331 2 16 . . . bmse001331 2 17 . . . bmse001331 2 18 . . . bmse001331 2 19 . . . bmse001331 2 20 . . . bmse001331 2 21 . . . bmse001331 2 22 . . . bmse001331 2 23 . . . bmse001331 2 24 . . . bmse001331 2 25 . . . bmse001331 2 26 . . . bmse001331 2 27 . . . bmse001331 2 28 . . . bmse001331 2 29 . . . bmse001331 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 . 6.545289 . 'relative height' bmse001331 2 2 . 4.17393 . 'relative height' bmse001331 2 3 . 5.139628 . 'relative height' bmse001331 2 4 . 5.953506 . 'relative height' bmse001331 2 5 . 4.566601 . 'relative height' bmse001331 2 6 . 10.35237 . 'relative height' bmse001331 2 7 . 6.601656 . 'relative height' bmse001331 2 8 . 3.419185 . 'relative height' bmse001331 2 9 . 3.968395 . 'relative height' bmse001331 2 10 . 6.07742 . 'relative height' bmse001331 2 11 . 6.841043 . 'relative height' bmse001331 2 12 . 6.931307 . 'relative height' bmse001331 2 13 . 11.59106 . 'relative height' bmse001331 2 14 . 9.183353 . 'relative height' bmse001331 2 15 . 8.288462 . 'relative height' bmse001331 2 16 . 8.310287 . 'relative height' bmse001331 2 17 . 3.997147 . 'relative height' bmse001331 2 18 . 3.888501 . 'relative height' bmse001331 2 19 . 8.207318 . 'relative height' bmse001331 2 20 . 4.050218 . 'relative height' bmse001331 2 21 . 6.56172 . 'relative height' bmse001331 2 22 . 15.0 . 'relative height' bmse001331 2 23 . 6.213333 . 'relative height' bmse001331 2 24 . 7.57411 . 'relative height' bmse001331 2 25 . 4.759662 . 'relative height' bmse001331 2 26 . 2.884093 . 'relative height' bmse001331 2 27 . 8.999393 . 'relative height' bmse001331 2 28 . 6.601071 . 'relative height' bmse001331 2 29 . 12.08622 . 'relative height' bmse001331 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 . 1 177.650223 . . . . . . . . . . . bmse001331 2 2 . 1 176.2827 . . . . . . . . . . . bmse001331 2 3 . 1 176.271317 . . . . . . . . . . . bmse001331 2 4 . 1 105.971771 . . . . . . . . . . . bmse001331 2 5 . 1 105.954269 . . . . . . . . . . . bmse001331 2 6 . 1 103.00605 . . . . . . . . . . . bmse001331 2 7 . 1 98.366379 . . . . . . . . . . . bmse001331 2 8 . 1 94.539009 . . . . . . . . . . . bmse001331 2 9 . 1 82.446831 . . . . . . . . . . . bmse001331 2 10 . 1 82.326317 . . . . . . . . . . . bmse001331 2 11 . 1 77.391922 . . . . . . . . . . . bmse001331 2 12 . 1 77.346619 . . . . . . . . . . . bmse001331 2 13 . 1 76.428284 . . . . . . . . . . . bmse001331 2 14 . 1 75.24514 . . . . . . . . . . . bmse001331 2 15 . 1 75.062706 . . . . . . . . . . . bmse001331 2 16 . 1 74.540329 . . . . . . . . . . . bmse001331 2 17 . 1 74.358475 . . . . . . . . . . . bmse001331 2 18 . 1 73.763359 . . . . . . . . . . . bmse001331 2 19 . 1 73.500443 . . . . . . . . . . . bmse001331 2 20 . 1 72.672073 . . . . . . . . . . . bmse001331 2 21 . 1 71.242287 . . . . . . . . . . . bmse001331 2 22 . 1 71.093506 . . . . . . . . . . . bmse001331 2 23 . 1 66.324997 . . . . . . . . . . . bmse001331 2 24 . 1 65.338661 . . . . . . . . . . . bmse001331 2 25 . 1 62.951115 . . . . . . . . . . . bmse001331 2 26 . 1 62.788231 . . . . . . . . . . . bmse001331 2 27 . 1 54.505848 . . . . . . . . . . . bmse001331 2 28 . 1 42.818523 . . . . . . . . . . . bmse001331 2 29 . 1 24.801073 . . . . . . . . . . . bmse001331 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 . . . . 6 177.650223 1 . 1 1 1 BMET001331 C6 . . . bmse001331 2 2 1 . . . . 22 176.2827 1 . 1 1 1 BMET001331 C22 . . . bmse001331 2 4 1 . . . . 21 105.971771 1 . 1 1 1 BMET001331 C21 . . . bmse001331 2 6 1 . . . . 23 103.00605 1 . 1 1 1 BMET001331 C23 . . . bmse001331 2 7 1 . . . . 20 98.366379 1 . 1 1 1 BMET001331 C20 . . . bmse001331 2 10 1 . . . . 18 82.326317 1 . 1 1 1 BMET001331 C18 . . . bmse001331 2 23 1 . . . . 5 66.324997 1 . 1 1 1 BMET001331 C5 . . . bmse001331 2 24 1 . . . . 3 65.338661 1 . 1 1 1 BMET001331 C3 . . . bmse001331 2 25 1 . . . . 4 62.951115 1 . 1 1 1 BMET001331 C4 . . . bmse001331 2 27 1 . . . . 11 54.505848 1 . 1 1 1 BMET001331 C11 . . . bmse001331 2 28 1 . . . . 2 42.818523 1 . 1 1 1 BMET001331 C2 . . . bmse001331 2 29 1 . . . . 1 24.801073 1 . 1 1 1 BMET001331 C1 . . . bmse001331 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 bmse001331 _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 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001331 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 . . bmse001331 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 . . . bmse001331 3 2 . . . bmse001331 3 3 . . . bmse001331 3 4 . . . bmse001331 3 5 . . . bmse001331 3 6 . . . bmse001331 3 7 . . . bmse001331 3 8 . . . bmse001331 3 9 . . . bmse001331 3 10 . . . bmse001331 3 11 . . . bmse001331 3 12 . . . bmse001331 3 13 . . . bmse001331 3 14 . . . bmse001331 3 15 . . . bmse001331 3 16 . . . bmse001331 3 17 . . . bmse001331 3 18 . . . bmse001331 3 19 . . . bmse001331 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 . 6.139866 . 'relative height' bmse001331 3 2 . 4.495596 . 'relative height' bmse001331 3 3 . 6.636462 . 'relative height' bmse001331 3 4 . 3.585681 . 'relative height' bmse001331 3 5 . 3.88038 . 'relative height' bmse001331 3 6 . 5.576395 . 'relative height' bmse001331 3 7 . 6.132156 . 'relative height' bmse001331 3 8 . 6.565826 . 'relative height' bmse001331 3 9 . 12.11017 . 'relative height' bmse001331 3 10 . 8.716732 . 'relative height' bmse001331 3 11 . 8.01961 . 'relative height' bmse001331 3 12 . 9.035409 . 'relative height' bmse001331 3 13 . 3.831049 . 'relative height' bmse001331 3 14 . 4.113389 . 'relative height' bmse001331 3 15 . 7.899643 . 'relative height' bmse001331 3 16 . 4.060325 . 'relative height' bmse001331 3 17 . 7.359203 . 'relative height' bmse001331 3 18 . 15.0 . 'relative height' bmse001331 3 19 . 8.371412 . 'relative height' bmse001331 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 . 1 105.965019 . . . . . . . . . . . bmse001331 3 2 . 1 105.948181 . . . . . . . . . . . bmse001331 3 3 . 1 98.35968 . . . . . . . . . . . bmse001331 3 4 . 1 94.5308 . . . . . . . . . . . bmse001331 3 5 . 1 82.439766 . . . . . . . . . . . bmse001331 3 6 . 1 82.318481 . . . . . . . . . . . bmse001331 3 7 . 1 77.383163 . . . . . . . . . . . bmse001331 3 8 . 1 77.338661 . . . . . . . . . . . bmse001331 3 9 . 1 76.419708 . . . . . . . . . . . bmse001331 3 10 . 1 75.236679 . . . . . . . . . . . bmse001331 3 11 . 1 75.053841 . . . . . . . . . . . bmse001331 3 12 . 1 74.533318 . . . . . . . . . . . bmse001331 3 13 . 1 74.352386 . . . . . . . . . . . bmse001331 3 14 . 1 73.753815 . . . . . . . . . . . bmse001331 3 15 . 1 73.49173 . . . . . . . . . . . bmse001331 3 16 . 1 72.663017 . . . . . . . . . . . bmse001331 3 17 . 1 71.233826 . . . . . . . . . . . bmse001331 3 18 . 1 71.085396 . . . . . . . . . . . bmse001331 3 19 . 1 54.496277 . . . . . . . . . . . bmse001331 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 bmse001331 _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 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001331 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 . . bmse001331 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 . . . bmse001331 4 2 . . . bmse001331 4 3 . . . bmse001331 4 4 . . . bmse001331 4 5 . . . bmse001331 4 6 . . . bmse001331 4 7 . . . bmse001331 4 8 . . . bmse001331 4 9 . . . bmse001331 4 10 . . . bmse001331 4 11 . . . bmse001331 4 12 . . . bmse001331 4 13 . . . bmse001331 4 14 . . . bmse001331 4 15 . . . bmse001331 4 16 . . . bmse001331 4 17 . . . bmse001331 4 18 . . . bmse001331 4 19 . . . bmse001331 4 20 . . . bmse001331 4 21 . . . bmse001331 4 22 . . . bmse001331 4 23 . . . bmse001331 4 24 . . . bmse001331 4 25 . . . bmse001331 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 4.077663 . 'relative height' bmse001331 4 2 . 3.021225 . 'relative height' bmse001331 4 3 . 5.857785 . 'relative height' bmse001331 4 4 . 2.994971 . 'relative height' bmse001331 4 5 . 3.301444 . 'relative height' bmse001331 4 6 . 4.468663 . 'relative height' bmse001331 4 7 . 4.511257 . 'relative height' bmse001331 4 8 . 5.508095 . 'relative height' bmse001331 4 9 . 7.845846 . 'relative height' bmse001331 4 10 . 6.629898 . 'relative height' bmse001331 4 11 . 5.398154 . 'relative height' bmse001331 4 12 . 6.543901 . 'relative height' bmse001331 4 13 . 3.168045 . 'relative height' bmse001331 4 14 . 3.61721 . 'relative height' bmse001331 4 15 . 4.909767 . 'relative height' bmse001331 4 16 . 3.522203 . 'relative height' bmse001331 4 17 . 5.246257 . 'relative height' bmse001331 4 18 . 10.47376 . 'relative height' bmse001331 4 19 . -5.817544 . 'relative height' bmse001331 4 20 . -6.765143 . 'relative height' bmse001331 4 21 . -4.334918 . 'relative height' bmse001331 4 22 . -2.919457 . 'relative height' bmse001331 4 23 . 6.307982 . 'relative height' bmse001331 4 24 . -5.576126 . 'relative height' bmse001331 4 25 . 15.0 . 'relative height' bmse001331 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 . 1 105.966888 . . . . . . . . . . . bmse001331 4 2 . 1 105.945129 . . . . . . . . . . . bmse001331 4 3 . 1 98.362038 . . . . . . . . . . . bmse001331 4 4 . 1 94.532585 . . . . . . . . . . . bmse001331 4 5 . 1 82.442162 . . . . . . . . . . . bmse001331 4 6 . 1 82.320198 . . . . . . . . . . . bmse001331 4 7 . 1 77.384895 . . . . . . . . . . . bmse001331 4 8 . 1 77.34063 . . . . . . . . . . . bmse001331 4 9 . 1 76.419014 . . . . . . . . . . . bmse001331 4 10 . 1 75.23848 . . . . . . . . . . . bmse001331 4 11 . 1 75.05629 . . . . . . . . . . . bmse001331 4 12 . 1 74.535797 . . . . . . . . . . . bmse001331 4 13 . 1 74.355247 . . . . . . . . . . . bmse001331 4 14 . 1 73.756081 . . . . . . . . . . . bmse001331 4 15 . 1 73.492584 . . . . . . . . . . . bmse001331 4 16 . 1 72.664993 . . . . . . . . . . . bmse001331 4 17 . 1 71.234985 . . . . . . . . . . . bmse001331 4 18 . 1 71.088242 . . . . . . . . . . . bmse001331 4 19 . 1 66.320404 . . . . . . . . . . . bmse001331 4 20 . 1 65.331673 . . . . . . . . . . . bmse001331 4 21 . 1 62.944679 . . . . . . . . . . . bmse001331 4 22 . 1 62.780952 . . . . . . . . . . . bmse001331 4 23 . 1 54.498547 . . . . . . . . . . . bmse001331 4 24 . 1 42.813042 . . . . . . . . . . . bmse001331 4 25 . 1 24.79636 . . . . . . . . . . . bmse001331 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 bmse001331 _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 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001331 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001331 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 . . bmse001331 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 . . . bmse001331 5 2 . . . bmse001331 5 3 . . . bmse001331 5 4 . . . bmse001331 5 5 . . . bmse001331 5 6 . . . bmse001331 5 7 . . . bmse001331 5 8 . . . bmse001331 5 9 . . . bmse001331 5 10 . . . bmse001331 5 11 . . . bmse001331 5 12 . . . bmse001331 5 13 . . . bmse001331 5 14 . . . bmse001331 5 15 . . . bmse001331 5 16 . . . bmse001331 5 17 . . . bmse001331 5 18 . . . bmse001331 5 19 . . . bmse001331 5 20 . . . bmse001331 5 21 . . . bmse001331 5 22 . . . bmse001331 5 23 . . . bmse001331 5 24 . . . bmse001331 5 25 . . . bmse001331 5 26 . . . bmse001331 5 27 . . . bmse001331 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 . 185723.1376953125 . 'relative height' bmse001331 5 2 . 117053.76171875 . 'relative height' bmse001331 5 3 . 85156.890625 . 'relative height' bmse001331 5 4 . 156927.9716796875 . 'relative height' bmse001331 5 5 . 165343.306640625 . 'relative height' bmse001331 5 6 . 155786.125 . 'relative height' bmse001331 5 7 . 112922.357421875 . 'relative height' bmse001331 5 8 . 129770.73828125 . 'relative height' bmse001331 5 9 . 144042.3037109375 . 'relative height' bmse001331 5 10 . 181724.3984375 . 'relative height' bmse001331 5 11 . 59535.3955078125 . 'relative height' bmse001331 5 12 . 146878.0771484375 . 'relative height' bmse001331 5 13 . 69359.55078125 . 'relative height' bmse001331 5 14 . 248186.7421875 . 'relative height' bmse001331 5 15 . 120005.1943359375 . 'relative height' bmse001331 5 16 . 197656.7626953125 . 'relative height' bmse001331 5 17 . 146561.7646484375 . 'relative height' bmse001331 5 18 . 112394.873046875 . 'relative height' bmse001331 5 19 . 142935.1533203125 . 'relative height' bmse001331 5 20 . 149093.3310546875 . 'relative height' bmse001331 5 21 . 93472.0654296875 . 'relative height' bmse001331 5 22 . 105188.171875 . 'relative height' bmse001331 5 23 . 99409.150390625 . 'relative height' bmse001331 5 24 . 111974.8076171875 . 'relative height' bmse001331 5 25 . 95414.333984375 . 'relative height' bmse001331 5 26 . 122682.5029296875 . 'relative height' bmse001331 5 27 . 469424.3720703125 . 'relative height' bmse001331 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 . 1 105.99214765405857 . . . . . . . . . . . bmse001331 5 1 . 2 4.425651748279257 . . . . . . . . . . . bmse001331 5 2 . 1 98.47701281458056 . . . . . . . . . . . bmse001331 5 2 . 2 4.669807913254012 . . . . . . . . . . . bmse001331 5 3 . 1 94.65784592894421 . . . . . . . . . . . bmse001331 5 3 . 2 5.222371865565301 . . . . . . . . . . . bmse001331 5 4 . 1 82.3446910103724 . . . . . . . . . . . bmse001331 5 4 . 2 3.6184022341783977 . . . . . . . . . . . bmse001331 5 5 . 1 77.38823902069198 . . . . . . . . . . . bmse001331 5 5 . 2 3.6273898204530584 . . . . . . . . . . . bmse001331 5 6 . 1 76.48706593165919 . . . . . . . . . . . bmse001331 5 6 . 2 3.8089390632012043 . . . . . . . . . . . bmse001331 5 7 . 1 76.37441929553007 . . . . . . . . . . . bmse001331 5 7 . 2 3.311026783585002 . . . . . . . . . . . bmse001331 5 8 . 1 75.24795293423908 . . . . . . . . . . . bmse001331 5 8 . 2 3.7190632004545976 . . . . . . . . . . . bmse001331 5 9 . 1 75.07898298004542 . . . . . . . . . . . bmse001331 5 9 . 2 3.6471625102573118 . . . . . . . . . . . bmse001331 5 10 . 1 74.51574979939993 . . . . . . . . . . . bmse001331 5 10 . 2 3.88083975339849 . . . . . . . . . . . bmse001331 5 11 . 1 73.72722334649622 . . . . . . . . . . . bmse001331 5 11 . 2 3.5968320271192122 . . . . . . . . . . . bmse001331 5 12 . 1 73.50193007423802 . . . . . . . . . . . bmse001331 5 12 . 2 3.5159437506472657 . . . . . . . . . . . bmse001331 5 13 . 1 72.65708030326977 . . . . . . . . . . . bmse001331 5 13 . 2 3.9473478918309794 . . . . . . . . . . . bmse001331 5 14 . 1 71.24899735165602 . . . . . . . . . . . bmse001331 5 14 . 2 3.929372719281658 . . . . . . . . . . . bmse001331 5 15 . 1 71.08002739746236 . . . . . . . . . . . bmse001331 5 15 . 2 3.6453649930023797 . . . . . . . . . . . bmse001331 5 16 . 1 71.08002739746236 . . . . . . . . . . . bmse001331 5 16 . 2 3.557286647510705 . . . . . . . . . . . bmse001331 5 17 . 1 66.34886868004014 . . . . . . . . . . . bmse001331 5 17 . 2 3.5932369926093477 . . . . . . . . . . . bmse001331 5 18 . 1 66.34886868004014 . . . . . . . . . . . bmse001331 5 18 . 2 3.9725131334000294 . . . . . . . . . . . bmse001331 5 19 . 1 65.39137227294279 . . . . . . . . . . . bmse001331 5 19 . 2 3.6291873377079904 . . . . . . . . . . . bmse001331 5 20 . 1 65.39137227294279 . . . . . . . . . . . bmse001331 5 20 . 2 3.8736496843787616 . . . . . . . . . . . bmse001331 5 21 . 1 62.91314627810258 . . . . . . . . . . . bmse001331 5 21 . 2 3.9365627883013863 . . . . . . . . . . . bmse001331 5 22 . 1 62.91314627810258 . . . . . . . . . . . bmse001331 5 22 . 2 3.790963890651883 . . . . . . . . . . . bmse001331 5 23 . 1 62.85682296003803 . . . . . . . . . . . bmse001331 5 23 . 2 3.862864580849169 . . . . . . . . . . . bmse001331 5 24 . 1 54.57729520454915 . . . . . . . . . . . bmse001331 5 24 . 2 3.8484844428097116 . . . . . . . . . . . bmse001331 5 25 . 1 42.82019037803129 . . . . . . . . . . . bmse001331 5 25 . 2 1.7402325775881742 . . . . . . . . . . . bmse001331 5 26 . 1 42.82019037803129 . . . . . . . . . . . bmse001331 5 26 . 2 2.703361297253353 . . . . . . . . . . . bmse001331 5 27 . 1 24.79535631314273 . . . . . . . . . . . bmse001331 5 27 . 2 2.0252706721931335 . . . . . . . . . . . bmse001331 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set02 _Spectral_peak_list.Entry_ID bmse001331 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001331 6 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 . . bmse001331 6 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 . . . bmse001331 6 2 . . . bmse001331 6 3 . . . bmse001331 6 4 . . . bmse001331 6 5 . . . bmse001331 6 6 . . . bmse001331 6 7 . . . bmse001331 6 8 . . . bmse001331 6 9 . . . bmse001331 6 10 . . . bmse001331 6 11 . . . bmse001331 6 12 . . . bmse001331 6 13 . . . bmse001331 6 14 . . . bmse001331 6 15 . . . bmse001331 6 16 . . . bmse001331 6 17 . . . bmse001331 6 18 . . . bmse001331 6 19 . . . bmse001331 6 20 . . . bmse001331 6 21 . . . bmse001331 6 22 . . . bmse001331 6 23 . . . bmse001331 6 24 . . . bmse001331 6 25 . . . bmse001331 6 26 . . . bmse001331 6 27 . . . bmse001331 6 28 . . . bmse001331 6 29 . . . bmse001331 6 30 . . . bmse001331 6 31 . . . bmse001331 6 32 . . . bmse001331 6 33 . . . bmse001331 6 34 . . . bmse001331 6 35 . . . bmse001331 6 36 . . . bmse001331 6 37 . . . bmse001331 6 38 . . . bmse001331 6 39 . . . bmse001331 6 40 . . . bmse001331 6 41 . . . bmse001331 6 42 . . . bmse001331 6 43 . . . bmse001331 6 44 . . . bmse001331 6 45 . . . bmse001331 6 46 . . . bmse001331 6 47 . . . bmse001331 6 48 . . . bmse001331 6 49 . . . bmse001331 6 50 . . . bmse001331 6 51 . . . bmse001331 6 52 . . . bmse001331 6 53 . . . bmse001331 6 54 . . . bmse001331 6 55 . . . bmse001331 6 56 . . . bmse001331 6 57 . . . bmse001331 6 58 . . . bmse001331 6 59 . . . bmse001331 6 60 . . . bmse001331 6 61 . . . bmse001331 6 62 . . . bmse001331 6 63 . . . bmse001331 6 64 . . . bmse001331 6 65 . . . bmse001331 6 66 . . . bmse001331 6 67 . . . bmse001331 6 68 . . . bmse001331 6 69 . . . bmse001331 6 70 . . . bmse001331 6 71 . . . bmse001331 6 72 . . . bmse001331 6 73 . . . bmse001331 6 74 . . . bmse001331 6 75 . . . bmse001331 6 76 . . . bmse001331 6 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 . 0.7571514 . 'relative height' bmse001331 6 2 . 0.8155404 . 'relative height' bmse001331 6 3 . 0.2991932 . 'relative height' bmse001331 6 4 . 0.3133046 . 'relative height' bmse001331 6 5 . 0.2888533 . 'relative height' bmse001331 6 6 . 0.2935882 . 'relative height' bmse001331 6 7 . 0.4840412 . 'relative height' bmse001331 6 8 . 0.6229621 . 'relative height' bmse001331 6 9 . 0.5552585 . 'relative height' bmse001331 6 10 . 0.2167434 . 'relative height' bmse001331 6 11 . 0.3619886 . 'relative height' bmse001331 6 12 . 0.2461638 . 'relative height' bmse001331 6 13 . 0.1495612 . 'relative height' bmse001331 6 14 . 0.1213645 . 'relative height' bmse001331 6 15 . 0.3715559 . 'relative height' bmse001331 6 16 . 0.1549697 . 'relative height' bmse001331 6 17 . 0.5026791 . 'relative height' bmse001331 6 18 . 0.3178205 . 'relative height' bmse001331 6 19 . 0.5186504 . 'relative height' bmse001331 6 20 . 0.3653601 . 'relative height' bmse001331 6 21 . 0.5267871 . 'relative height' bmse001331 6 22 . 0.7762003 . 'relative height' bmse001331 6 23 . 0.6524177 . 'relative height' bmse001331 6 24 . 0.5456466 . 'relative height' bmse001331 6 25 . 0.4986495 . 'relative height' bmse001331 6 26 . 0.3297762 . 'relative height' bmse001331 6 27 . 0.4290476 . 'relative height' bmse001331 6 28 . 0.4448309 . 'relative height' bmse001331 6 29 . 0.3607068 . 'relative height' bmse001331 6 30 . 0.4554951 . 'relative height' bmse001331 6 31 . 0.3505062 . 'relative height' bmse001331 6 32 . 0.3199765 . 'relative height' bmse001331 6 33 . 0.4789097 . 'relative height' bmse001331 6 34 . 0.3821948 . 'relative height' bmse001331 6 35 . 2.173714 . 'relative height' bmse001331 6 36 . 2.388091 . 'relative height' bmse001331 6 37 . 2.306115 . 'relative height' bmse001331 6 38 . 2.310939 . 'relative height' bmse001331 6 39 . 2.015255 . 'relative height' bmse001331 6 40 . 2.32597 . 'relative height' bmse001331 6 41 . 1.583682 . 'relative height' bmse001331 6 42 . 1.575683 . 'relative height' bmse001331 6 43 . 1.476979 . 'relative height' bmse001331 6 44 . 1.215222 . 'relative height' bmse001331 6 45 . 0.7548345 . 'relative height' bmse001331 6 46 . 15.0 . 'relative height' bmse001331 6 47 . 3.249236 . 'relative height' bmse001331 6 48 . 2.274705 . 'relative height' bmse001331 6 49 . 1.933146 . 'relative height' bmse001331 6 50 . 2.901115 . 'relative height' bmse001331 6 51 . 1.974432 . 'relative height' bmse001331 6 52 . 1.896435 . 'relative height' bmse001331 6 53 . 0.9071877 . 'relative height' bmse001331 6 54 . 0.536829 . 'relative height' bmse001331 6 55 . 1.157618 . 'relative height' bmse001331 6 56 . 0.987468 . 'relative height' bmse001331 6 57 . 0.232326 . 'relative height' bmse001331 6 58 . 0.2754221 . 'relative height' bmse001331 6 59 . 0.4285224 . 'relative height' bmse001331 6 60 . 0.4523447 . 'relative height' bmse001331 6 61 . 0.2862006 . 'relative height' bmse001331 6 62 . 0.2532383 . 'relative height' bmse001331 6 63 . 0.5578702 . 'relative height' bmse001331 6 64 . 0.7744888 . 'relative height' bmse001331 6 65 . 0.8024015 . 'relative height' bmse001331 6 66 . 0.6320972 . 'relative height' bmse001331 6 67 . 1.604401 . 'relative height' bmse001331 6 68 . 2.233417 . 'relative height' bmse001331 6 69 . 1.739553 . 'relative height' bmse001331 6 70 . 0.1849922 . 'relative height' bmse001331 6 71 . 11.47228 . 'relative height' bmse001331 6 72 . 0.1177138 . 'relative height' bmse001331 6 73 . 0.5436806 . 'relative height' bmse001331 6 74 . 1.130221 . 'relative height' bmse001331 6 75 . 0.6283168 . 'relative height' bmse001331 6 76 . 0.8549846 . 'relative height' bmse001331 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 8.300907 . . . . . . . . . . . bmse001331 6 2 . 1 8.288106 . . . . . . . . . . . bmse001331 6 3 . 1 6.692485 . . . . . . . . . . . bmse001331 6 4 . 1 6.679517 . . . . . . . . . . . bmse001331 6 5 . 1 6.364274 . . . . . . . . . . . bmse001331 6 6 . 1 6.355433 . . . . . . . . . . . bmse001331 6 7 . 1 5.12411 . . . . . . . . . . . bmse001331 6 8 . 1 5.048068 . . . . . . . . . . . bmse001331 6 9 . 1 5.040103 . . . . . . . . . . . bmse001331 6 10 . 1 4.898946 . . . . . . . . . . . bmse001331 6 11 . 1 4.891485 . . . . . . . . . . . bmse001331 6 12 . 1 4.884144 . . . . . . . . . . . bmse001331 6 13 . 1 4.831401 . . . . . . . . . . . bmse001331 6 14 . 1 4.593141 . . . . . . . . . . . bmse001331 6 15 . 1 4.576795 . . . . . . . . . . . bmse001331 6 16 . 1 4.519162 . . . . . . . . . . . bmse001331 6 17 . 1 4.425932 . . . . . . . . . . . bmse001331 6 18 . 1 4.331772 . . . . . . . . . . . bmse001331 6 19 . 1 4.317752 . . . . . . . . . . . bmse001331 6 20 . 1 4.30397 . . . . . . . . . . . bmse001331 6 21 . 1 4.208917 . . . . . . . . . . . bmse001331 6 22 . 1 4.19585 . . . . . . . . . . . bmse001331 6 23 . 1 4.181169 . . . . . . . . . . . bmse001331 6 24 . 1 4.172707 . . . . . . . . . . . bmse001331 6 25 . 1 4.158028 . . . . . . . . . . . bmse001331 6 26 . 1 3.742818 . . . . . . . . . . . bmse001331 6 27 . 1 3.726257 . . . . . . . . . . . bmse001331 6 28 . 1 3.720009 . . . . . . . . . . . bmse001331 6 29 . 1 3.712061 . . . . . . . . . . . bmse001331 6 30 . 1 3.704176 . . . . . . . . . . . bmse001331 6 31 . 1 3.697589 . . . . . . . . . . . bmse001331 6 32 . 1 3.692003 . . . . . . . . . . . bmse001331 6 33 . 1 3.684462 . . . . . . . . . . . bmse001331 6 34 . 1 3.678123 . . . . . . . . . . . bmse001331 6 35 . 1 3.625491 . . . . . . . . . . . bmse001331 6 36 . 1 3.612143 . . . . . . . . . . . bmse001331 6 37 . 1 3.59154 . . . . . . . . . . . bmse001331 6 38 . 1 3.583204 . . . . . . . . . . . bmse001331 6 39 . 1 3.573568 . . . . . . . . . . . bmse001331 6 40 . 1 3.565971 . . . . . . . . . . . bmse001331 6 41 . 1 3.554076 . . . . . . . . . . . bmse001331 6 42 . 1 3.547067 . . . . . . . . . . . bmse001331 6 43 . 1 3.541163 . . . . . . . . . . . bmse001331 6 44 . 1 3.534331 . . . . . . . . . . . bmse001331 6 45 . 1 3.496534 . . . . . . . . . . . bmse001331 6 46 . 1 3.37759 . . . . . . . . . . . bmse001331 6 47 . 1 3.341817 . . . . . . . . . . . bmse001331 6 48 . 1 3.327852 . . . . . . . . . . . bmse001331 6 49 . 1 3.312395 . . . . . . . . . . . bmse001331 6 50 . 1 3.289721 . . . . . . . . . . . bmse001331 6 51 . 1 3.258869 . . . . . . . . . . . bmse001331 6 52 . 1 3.254238 . . . . . . . . . . . bmse001331 6 53 . 1 3.235918 . . . . . . . . . . . bmse001331 6 54 . 1 3.214612 . . . . . . . . . . . bmse001331 6 55 . 1 3.195837 . . . . . . . . . . . bmse001331 6 56 . 1 3.178643 . . . . . . . . . . . bmse001331 6 57 . 1 2.995634 . . . . . . . . . . . bmse001331 6 58 . 1 2.987065 . . . . . . . . . . . bmse001331 6 59 . 1 2.979383 . . . . . . . . . . . bmse001331 6 60 . 1 2.971376 . . . . . . . . . . . bmse001331 6 61 . 1 2.963887 . . . . . . . . . . . bmse001331 6 62 . 1 2.954952 . . . . . . . . . . . bmse001331 6 63 . 1 2.634978 . . . . . . . . . . . bmse001331 6 64 . 1 2.625762 . . . . . . . . . . . bmse001331 6 65 . 1 2.611384 . . . . . . . . . . . bmse001331 6 66 . 1 2.602492 . . . . . . . . . . . bmse001331 6 67 . 1 2.508443 . . . . . . . . . . . bmse001331 6 68 . 1 2.504895 . . . . . . . . . . . bmse001331 6 69 . 1 2.501385 . . . . . . . . . . . bmse001331 6 70 . 1 1.90672 . . . . . . . . . . . bmse001331 6 71 . 1 1.882354 . . . . . . . . . . . bmse001331 6 72 . 1 1.753045 . . . . . . . . . . . bmse001331 6 73 . 1 1.329283 . . . . . . . . . . . bmse001331 6 74 . 1 1.305716 . . . . . . . . . . . bmse001331 6 75 . 1 1.282436 . . . . . . . . . . . bmse001331 6 76 . 1 1.233028 . . . . . . . . . . . bmse001331 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set02 _Spectral_peak_list.Entry_ID bmse001331 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001331 7 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 . . bmse001331 7 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 . . . bmse001331 7 2 . . . bmse001331 7 3 . . . bmse001331 7 4 . . . bmse001331 7 5 . . . bmse001331 7 6 . . . bmse001331 7 7 . . . bmse001331 7 8 . . . bmse001331 7 9 . . . bmse001331 7 10 . . . bmse001331 7 11 . . . bmse001331 7 12 . . . bmse001331 7 13 . . . bmse001331 7 14 . . . bmse001331 7 15 . . . bmse001331 7 16 . . . bmse001331 7 17 . . . bmse001331 7 18 . . . bmse001331 7 19 . . . bmse001331 7 20 . . . bmse001331 7 21 . . . bmse001331 7 22 . . . bmse001331 7 23 . . . bmse001331 7 24 . . . bmse001331 7 25 . . . bmse001331 7 26 . . . bmse001331 7 27 . . . bmse001331 7 28 . . . bmse001331 7 29 . . . bmse001331 7 30 . . . bmse001331 7 31 . . . bmse001331 7 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 . 0.1629642 . 'relative height' bmse001331 7 2 . 0.1177573 . 'relative height' bmse001331 7 3 . 0.06823546 . 'relative height' bmse001331 7 4 . 0.08586967 . 'relative height' bmse001331 7 5 . 0.1917637 . 'relative height' bmse001331 7 6 . 0.101759 . 'relative height' bmse001331 7 7 . 0.06329736 . 'relative height' bmse001331 7 8 . 0.06855168 . 'relative height' bmse001331 7 9 . 0.08611324 . 'relative height' bmse001331 7 10 . 0.09529566 . 'relative height' bmse001331 7 11 . 0.1012268 . 'relative height' bmse001331 7 12 . 0.1022498 . 'relative height' bmse001331 7 13 . 0.1440714 . 'relative height' bmse001331 7 14 . 0.09191187 . 'relative height' bmse001331 7 15 . 0.08529875 . 'relative height' bmse001331 7 16 . 0.1418152 . 'relative height' bmse001331 7 17 . 0.07692948 . 'relative height' bmse001331 7 18 . 0.1648239 . 'relative height' bmse001331 7 19 . 0.07537659 . 'relative height' bmse001331 7 20 . 0.0927186 . 'relative height' bmse001331 7 21 . 0.07498651 . 'relative height' bmse001331 7 22 . 0.1214601 . 'relative height' bmse001331 7 23 . 0.1246946 . 'relative height' bmse001331 7 24 . 0.1314498 . 'relative height' bmse001331 7 25 . 0.1248929 . 'relative height' bmse001331 7 26 . 0.06893678 . 'relative height' bmse001331 7 27 . 0.08063245 . 'relative height' bmse001331 7 28 . 0.06514576 . 'relative height' bmse001331 7 29 . 0.1385981 . 'relative height' bmse001331 7 30 . 0.06536004 . 'relative height' bmse001331 7 31 . 0.2143387 . 'relative height' bmse001331 7 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 . 1 172.270554 . . . . . . . . . . . bmse001331 7 2 . 1 171.016266 . . . . . . . . . . . bmse001331 7 3 . 1 103.813316 . . . . . . . . . . . bmse001331 7 4 . 1 103.748466 . . . . . . . . . . . bmse001331 7 5 . 1 100.418732 . . . . . . . . . . . bmse001331 7 6 . 1 96.628098 . . . . . . . . . . . bmse001331 7 7 . 1 91.981224 . . . . . . . . . . . bmse001331 7 8 . 1 81.329102 . . . . . . . . . . . bmse001331 7 9 . 1 80.952538 . . . . . . . . . . . bmse001331 7 10 . 1 75.006805 . . . . . . . . . . . bmse001331 7 11 . 1 74.74424 . . . . . . . . . . . bmse001331 7 12 . 1 74.412949 . . . . . . . . . . . bmse001331 7 13 . 1 73.782188 . . . . . . . . . . . bmse001331 7 14 . 1 72.910446 . . . . . . . . . . . bmse001331 7 15 . 1 72.878273 . . . . . . . . . . . bmse001331 7 16 . 1 72.799477 . . . . . . . . . . . bmse001331 7 17 . 1 72.000572 . . . . . . . . . . . bmse001331 7 18 . 1 71.353432 . . . . . . . . . . . bmse001331 7 19 . 1 70.584198 . . . . . . . . . . . bmse001331 7 20 . 1 70.544678 . . . . . . . . . . . bmse001331 7 21 . 1 69.818161 . . . . . . . . . . . bmse001331 7 22 . 1 69.044746 . . . . . . . . . . . bmse001331 7 23 . 1 68.202667 . . . . . . . . . . . bmse001331 7 24 . 1 67.396042 . . . . . . . . . . . bmse001331 7 25 . 1 63.380604 . . . . . . . . . . . bmse001331 7 26 . 1 62.450817 . . . . . . . . . . . bmse001331 7 27 . 1 60.671059 . . . . . . . . . . . bmse001331 7 28 . 1 60.585976 . . . . . . . . . . . bmse001331 7 29 . 1 53.006622 . . . . . . . . . . . bmse001331 7 30 . 1 41.781643 . . . . . . . . . . . bmse001331 7 31 . 1 22.590229 . . . . . . . . . . . bmse001331 7 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 . . . . 6 172.270554 1 . 1 1 1 BMET001331 C6 . . . bmse001331 7 2 1 . . . . 22 171.016266 1 . 1 1 1 BMET001331 C22 . . . bmse001331 7 3 1 . . . . 21 103.813316 1 . 1 1 1 BMET001331 C21 . . . bmse001331 7 5 1 . . . . 23 100.418732 1 . 1 1 1 BMET001331 C23 . . . bmse001331 7 6 1 . . . . 20 96.628098 1 . 1 1 1 BMET001331 C20 . . . bmse001331 7 8 1 . . . . 18 81.329102 1 . 1 1 1 BMET001331 C18 . . . bmse001331 7 25 1 . . . . 5 63.380604 1 . 1 1 1 BMET001331 C5 . . . bmse001331 7 29 1 . . . . 11 53.006622 1 . 1 1 1 BMET001331 C11 . . . bmse001331 7 30 1 . . . . 2 41.781643 1 . 1 1 1 BMET001331 C2 . . . bmse001331 7 31 1 . . . . 1 22.590229 1 . 1 1 1 BMET001331 C1 . . . bmse001331 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Entry_ID bmse001331 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001331 8 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 . . bmse001331 8 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 . . . bmse001331 8 2 . . . bmse001331 8 3 . . . bmse001331 8 4 . . . bmse001331 8 5 . . . bmse001331 8 6 . . . bmse001331 8 7 . . . bmse001331 8 8 . . . bmse001331 8 9 . . . bmse001331 8 10 . . . bmse001331 8 11 . . . bmse001331 8 12 . . . bmse001331 8 13 . . . bmse001331 8 14 . . . bmse001331 8 15 . . . bmse001331 8 16 . . . bmse001331 8 17 . . . bmse001331 8 18 . . . bmse001331 8 19 . . . bmse001331 8 20 . . . bmse001331 8 21 . . . bmse001331 8 22 . . . bmse001331 8 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 . 5.81968 . 'relative height' bmse001331 8 2 . 7.648189 . 'relative height' bmse001331 8 3 . 8.489458 . 'relative height' bmse001331 8 4 . 5.77808 . 'relative height' bmse001331 8 5 . 5.76298 . 'relative height' bmse001331 8 6 . 6.870071 . 'relative height' bmse001331 8 7 . 7.912276 . 'relative height' bmse001331 8 8 . 8.348559 . 'relative height' bmse001331 8 9 . 8.798115 . 'relative height' bmse001331 8 10 . 12.63613 . 'relative height' bmse001331 8 11 . 7.669721 . 'relative height' bmse001331 8 12 . 6.983951 . 'relative height' bmse001331 8 13 . 11.49491 . 'relative height' bmse001331 8 14 . 6.533519 . 'relative height' bmse001331 8 15 . 15.0 . 'relative height' bmse001331 8 16 . 6.236892 . 'relative height' bmse001331 8 17 . 8.051184 . 'relative height' bmse001331 8 18 . 6.481106 . 'relative height' bmse001331 8 19 . 11.37931 . 'relative height' bmse001331 8 20 . 11.82132 . 'relative height' bmse001331 8 21 . 10.58067 . 'relative height' bmse001331 8 22 . 10.8415 . 'relative height' bmse001331 8 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 . 1 103.556297 . . . . . . . . . . . bmse001331 8 2 . 1 103.491814 . . . . . . . . . . . bmse001331 8 3 . 1 96.37014 . . . . . . . . . . . bmse001331 8 4 . 1 91.723198 . . . . . . . . . . . bmse001331 8 5 . 1 81.070992 . . . . . . . . . . . bmse001331 8 6 . 1 80.695358 . . . . . . . . . . . bmse001331 8 7 . 1 74.748589 . . . . . . . . . . . bmse001331 8 8 . 1 74.486671 . . . . . . . . . . . bmse001331 8 9 . 1 74.155457 . . . . . . . . . . . bmse001331 8 10 . 1 73.525024 . . . . . . . . . . . bmse001331 8 11 . 1 72.653191 . . . . . . . . . . . bmse001331 8 12 . 1 72.620781 . . . . . . . . . . . bmse001331 8 13 . 1 72.542015 . . . . . . . . . . . bmse001331 8 14 . 1 71.742798 . . . . . . . . . . . bmse001331 8 15 . 1 71.095573 . . . . . . . . . . . bmse001331 8 16 . 1 70.325935 . . . . . . . . . . . bmse001331 8 17 . 1 70.287361 . . . . . . . . . . . bmse001331 8 18 . 1 69.55986 . . . . . . . . . . . bmse001331 8 19 . 1 68.786285 . . . . . . . . . . . bmse001331 8 20 . 1 67.945442 . . . . . . . . . . . bmse001331 8 21 . 1 67.138092 . . . . . . . . . . . bmse001331 8 22 . 1 52.749104 . . . . . . . . . . . bmse001331 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Entry_ID bmse001331 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 15 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001331 9 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 . . bmse001331 9 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 . . . bmse001331 9 2 . . . bmse001331 9 3 . . . bmse001331 9 4 . . . bmse001331 9 5 . . . bmse001331 9 6 . . . bmse001331 9 7 . . . bmse001331 9 8 . . . bmse001331 9 9 . . . bmse001331 9 10 . . . bmse001331 9 11 . . . bmse001331 9 12 . . . bmse001331 9 13 . . . bmse001331 9 14 . . . bmse001331 9 15 . . . bmse001331 9 16 . . . bmse001331 9 17 . . . bmse001331 9 18 . . . bmse001331 9 19 . . . bmse001331 9 20 . . . bmse001331 9 21 . . . bmse001331 9 22 . . . bmse001331 9 23 . . . bmse001331 9 24 . . . bmse001331 9 25 . . . bmse001331 9 26 . . . bmse001331 9 27 . . . bmse001331 9 28 . . . bmse001331 9 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 . 2.458861 . 'relative height' bmse001331 9 2 . 3.299491 . 'relative height' bmse001331 9 3 . 3.901601 . 'relative height' bmse001331 9 4 . 2.562492 . 'relative height' bmse001331 9 5 . 2.708456 . 'relative height' bmse001331 9 6 . 3.134187 . 'relative height' bmse001331 9 7 . 3.567578 . 'relative height' bmse001331 9 8 . 4.023338 . 'relative height' bmse001331 9 9 . 4.1963 . 'relative height' bmse001331 9 10 . 5.609157 . 'relative height' bmse001331 9 11 . 3.166372 . 'relative height' bmse001331 9 12 . 2.792353 . 'relative height' bmse001331 9 13 . 4.968699 . 'relative height' bmse001331 9 14 . 3.070156 . 'relative height' bmse001331 9 15 . 5.812702 . 'relative height' bmse001331 9 16 . 2.662364 . 'relative height' bmse001331 9 17 . 3.439373 . 'relative height' bmse001331 9 18 . 3.165156 . 'relative height' bmse001331 9 19 . 4.944913 . 'relative height' bmse001331 9 20 . 5.029805 . 'relative height' bmse001331 9 21 . 4.575125 . 'relative height' bmse001331 9 22 . -6.00342 . 'relative height' bmse001331 9 23 . -3.23816 . 'relative height' bmse001331 9 24 . -3.667568 . 'relative height' bmse001331 9 25 . -3.548945 . 'relative height' bmse001331 9 26 . 4.688843 . 'relative height' bmse001331 9 27 . -2.611736 . 'relative height' bmse001331 9 28 . 15.0 . 'relative height' bmse001331 9 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 . 1 103.810097 . . . . . . . . . . . bmse001331 9 2 . 1 103.744781 . . . . . . . . . . . bmse001331 9 3 . 1 96.622902 . . . . . . . . . . . bmse001331 9 4 . 1 91.97644 . . . . . . . . . . . bmse001331 9 5 . 1 81.324036 . . . . . . . . . . . bmse001331 9 6 . 1 80.948273 . . . . . . . . . . . bmse001331 9 7 . 1 75.001297 . . . . . . . . . . . bmse001331 9 8 . 1 74.739685 . . . . . . . . . . . bmse001331 9 9 . 1 74.408058 . . . . . . . . . . . bmse001331 9 10 . 1 73.778023 . . . . . . . . . . . bmse001331 9 11 . 1 72.906303 . . . . . . . . . . . bmse001331 9 12 . 1 72.87278 . . . . . . . . . . . bmse001331 9 13 . 1 72.794983 . . . . . . . . . . . bmse001331 9 14 . 1 71.995399 . . . . . . . . . . . bmse001331 9 15 . 1 71.348289 . . . . . . . . . . . bmse001331 9 16 . 1 70.579269 . . . . . . . . . . . bmse001331 9 17 . 1 70.540047 . . . . . . . . . . . bmse001331 9 18 . 1 69.812614 . . . . . . . . . . . bmse001331 9 19 . 1 69.039055 . . . . . . . . . . . bmse001331 9 20 . 1 68.19841 . . . . . . . . . . . bmse001331 9 21 . 1 67.390762 . . . . . . . . . . . bmse001331 9 22 . 1 63.375519 . . . . . . . . . . . bmse001331 9 23 . 1 62.450397 . . . . . . . . . . . bmse001331 9 24 . 1 60.667149 . . . . . . . . . . . bmse001331 9 25 . 1 60.580685 . . . . . . . . . . . bmse001331 9 26 . 1 53.001873 . . . . . . . . . . . bmse001331 9 27 . 1 41.77523 . . . . . . . . . . . bmse001331 9 28 . 1 22.586367 . . . . . . . . . . . bmse001331 9 stop_ save_