######################### # 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 bmse001236 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 1 2 . . . bmse001236 1 3 . . . bmse001236 1 4 . . . bmse001236 1 5 . . . bmse001236 1 6 . . . bmse001236 1 7 . . . bmse001236 1 8 . . . bmse001236 1 9 . . . bmse001236 1 10 . . . bmse001236 1 11 . . . bmse001236 1 12 . . . bmse001236 1 13 . . . bmse001236 1 14 . . . bmse001236 1 15 . . . bmse001236 1 16 . . . bmse001236 1 17 . . . bmse001236 1 18 . . . bmse001236 1 19 . . . bmse001236 1 20 . . . bmse001236 1 21 . . . bmse001236 1 22 . . . bmse001236 1 23 . . . bmse001236 1 24 . . . bmse001236 1 25 . . . bmse001236 1 26 . . . bmse001236 1 27 . . . bmse001236 1 28 . . . bmse001236 1 29 . . . bmse001236 1 30 . . . bmse001236 1 31 . . . bmse001236 1 32 . . . bmse001236 1 33 . . . bmse001236 1 34 . . . bmse001236 1 35 . . . bmse001236 1 36 . . . bmse001236 1 37 . . . bmse001236 1 38 . . . bmse001236 1 39 . . . bmse001236 1 40 . . . bmse001236 1 41 . . . bmse001236 1 42 . . . bmse001236 1 43 . . . bmse001236 1 44 . . . bmse001236 1 45 . . . bmse001236 1 46 . . . bmse001236 1 47 . . . bmse001236 1 48 . . . bmse001236 1 49 . . . bmse001236 1 50 . . . bmse001236 1 51 . . . bmse001236 1 52 . . . bmse001236 1 53 . . . bmse001236 1 54 . . . bmse001236 1 55 . . . bmse001236 1 56 . . . bmse001236 1 57 . . . bmse001236 1 58 . . . bmse001236 1 59 . . . bmse001236 1 60 . . . bmse001236 1 61 . . . bmse001236 1 62 . . . bmse001236 1 63 . . . bmse001236 1 64 . . . bmse001236 1 65 . . . bmse001236 1 66 . . . bmse001236 1 67 . . . bmse001236 1 68 . . . bmse001236 1 69 . . . bmse001236 1 70 . . . bmse001236 1 71 . . . bmse001236 1 72 . . . bmse001236 1 73 . . . bmse001236 1 74 . . . bmse001236 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 . 0.38 . 'relative height' bmse001236 1 2 . 1.33 . 'relative height' bmse001236 1 3 . 2.09 . 'relative height' bmse001236 1 4 . 1.46 . 'relative height' bmse001236 1 5 . 0.76 . 'relative height' bmse001236 1 6 . 1.28 . 'relative height' bmse001236 1 7 . 0.54 . 'relative height' bmse001236 1 8 . 1.68 . 'relative height' bmse001236 1 9 . 1.01 . 'relative height' bmse001236 1 10 . 1.47 . 'relative height' bmse001236 1 11 . 1.19 . 'relative height' bmse001236 1 12 . 2.37 . 'relative height' bmse001236 1 13 . 0.86 . 'relative height' bmse001236 1 14 . 1.32 . 'relative height' bmse001236 1 15 . 1.20 . 'relative height' bmse001236 1 16 . 0.69 . 'relative height' bmse001236 1 17 . 1.78 . 'relative height' bmse001236 1 18 . 0.52 . 'relative height' bmse001236 1 19 . 0.58 . 'relative height' bmse001236 1 20 . 1.97 . 'relative height' bmse001236 1 21 . 1.59 . 'relative height' bmse001236 1 22 . 0.44 . 'relative height' bmse001236 1 23 . 0.41 . 'relative height' bmse001236 1 24 . 1.30 . 'relative height' bmse001236 1 25 . 2.01 . 'relative height' bmse001236 1 26 . 0.70 . 'relative height' bmse001236 1 27 . 1.71 . 'relative height' bmse001236 1 28 . 0.63 . 'relative height' bmse001236 1 29 . 0.63 . 'relative height' bmse001236 1 30 . 1.71 . 'relative height' bmse001236 1 31 . 0.65 . 'relative height' bmse001236 1 32 . 1.99 . 'relative height' bmse001236 1 33 . 1.45 . 'relative height' bmse001236 1 34 . 0.42 . 'relative height' bmse001236 1 35 . 0.47 . 'relative height' bmse001236 1 36 . 1.63 . 'relative height' bmse001236 1 37 . 1.98 . 'relative height' bmse001236 1 38 . 0.54 . 'relative height' bmse001236 1 39 . 0.50 . 'relative height' bmse001236 1 40 . 1.62 . 'relative height' bmse001236 1 41 . 1.61 . 'relative height' bmse001236 1 42 . 0.43 . 'relative height' bmse001236 1 43 . 0.41 . 'relative height' bmse001236 1 44 . 1.33 . 'relative height' bmse001236 1 45 . 0.35 . 'relative height' bmse001236 1 46 . 0.84 . 'relative height' bmse001236 1 47 . 1.51 . 'relative height' bmse001236 1 48 . 0.86 . 'relative height' bmse001236 1 49 . 1.04 . 'relative height' bmse001236 1 50 . 1.86 . 'relative height' bmse001236 1 51 . 1.06 . 'relative height' bmse001236 1 52 . 1.07 . 'relative height' bmse001236 1 53 . 2.10 . 'relative height' bmse001236 1 54 . 2.99 . 'relative height' bmse001236 1 55 . 2.08 . 'relative height' bmse001236 1 56 . 1.03 . 'relative height' bmse001236 1 57 . 0.80 . 'relative height' bmse001236 1 58 . 1.38 . 'relative height' bmse001236 1 59 . 0.76 . 'relative height' bmse001236 1 60 . 0.96 . 'relative height' bmse001236 1 61 . 1.71 . 'relative height' bmse001236 1 62 . 0.92 . 'relative height' bmse001236 1 63 . 0.36 . 'relative height' bmse001236 1 64 . 1.28 . 'relative height' bmse001236 1 65 . 0.47 . 'relative height' bmse001236 1 66 . 1.36 . 'relative height' bmse001236 1 67 . 1.11 . 'relative height' bmse001236 1 68 . 0.49 . 'relative height' bmse001236 1 69 . 1.05 . 'relative height' bmse001236 1 70 . 12.47 . 'relative height' bmse001236 1 71 . 15.00 . 'relative height' bmse001236 1 72 . 2.04 . 'relative height' bmse001236 1 73 . 4.55 . 'relative height' bmse001236 1 74 . 2.01 . 'relative height' bmse001236 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 7.1598 . . . . . . . . . . . bmse001236 1 2 . 1 7.1449 . . . . . . . . . . . bmse001236 1 3 . 1 7.1302 . . . . . . . . . . . bmse001236 1 4 . 1 7.1234 . . . . . . . . . . . bmse001236 1 5 . 1 7.1194 . . . . . . . . . . . bmse001236 1 6 . 1 7.1156 . . . . . . . . . . . bmse001236 1 7 . 1 7.1103 . . . . . . . . . . . bmse001236 1 8 . 1 7.1060 . . . . . . . . . . . bmse001236 1 9 . 1 7.1013 . . . . . . . . . . . bmse001236 1 10 . 1 7.0984 . . . . . . . . . . . bmse001236 1 11 . 1 7.0906 . . . . . . . . . . . bmse001236 1 12 . 1 7.0876 . . . . . . . . . . . bmse001236 1 13 . 1 7.0767 . . . . . . . . . . . bmse001236 1 14 . 1 7.0736 . . . . . . . . . . . bmse001236 1 15 . 1 7.0712 . . . . . . . . . . . bmse001236 1 16 . 1 7.0605 . . . . . . . . . . . bmse001236 1 17 . 1 7.0191 . . . . . . . . . . . bmse001236 1 18 . 1 7.0150 . . . . . . . . . . . bmse001236 1 19 . 1 7.0061 . . . . . . . . . . . bmse001236 1 20 . 1 7.0020 . . . . . . . . . . . bmse001236 1 21 . 1 6.9317 . . . . . . . . . . . bmse001236 1 22 . 1 6.9276 . . . . . . . . . . . bmse001236 1 23 . 1 6.9184 . . . . . . . . . . . bmse001236 1 24 . 1 6.9143 . . . . . . . . . . . bmse001236 1 25 . 1 6.7629 . . . . . . . . . . . bmse001236 1 26 . 1 6.7584 . . . . . . . . . . . bmse001236 1 27 . 1 6.7561 . . . . . . . . . . . bmse001236 1 28 . 1 6.7516 . . . . . . . . . . . bmse001236 1 29 . 1 6.7502 . . . . . . . . . . . bmse001236 1 30 . 1 6.7458 . . . . . . . . . . . bmse001236 1 31 . 1 6.7428 . . . . . . . . . . . bmse001236 1 32 . 1 6.7385 . . . . . . . . . . . bmse001236 1 33 . 1 6.6473 . . . . . . . . . . . bmse001236 1 34 . 1 6.6432 . . . . . . . . . . . bmse001236 1 35 . 1 6.6341 . . . . . . . . . . . bmse001236 1 36 . 1 6.6299 . . . . . . . . . . . bmse001236 1 37 . 1 6.5652 . . . . . . . . . . . bmse001236 1 38 . 1 6.5610 . . . . . . . . . . . bmse001236 1 39 . 1 6.5516 . . . . . . . . . . . bmse001236 1 40 . 1 6.5475 . . . . . . . . . . . bmse001236 1 41 . 1 6.3989 . . . . . . . . . . . bmse001236 1 42 . 1 6.3947 . . . . . . . . . . . bmse001236 1 43 . 1 6.3856 . . . . . . . . . . . bmse001236 1 44 . 1 6.3815 . . . . . . . . . . . bmse001236 1 45 . 1 4.9030 . . . . . . . . . . . bmse001236 1 46 . 1 4.1259 . . . . . . . . . . . bmse001236 1 47 . 1 4.1150 . . . . . . . . . . . bmse001236 1 48 . 1 4.1041 . . . . . . . . . . . bmse001236 1 49 . 1 3.9587 . . . . . . . . . . . bmse001236 1 50 . 1 3.9478 . . . . . . . . . . . bmse001236 1 51 . 1 3.9368 . . . . . . . . . . . bmse001236 1 52 . 1 3.3104 . . . . . . . . . . . bmse001236 1 53 . 1 3.3071 . . . . . . . . . . . bmse001236 1 54 . 1 3.3039 . . . . . . . . . . . bmse001236 1 55 . 1 3.3006 . . . . . . . . . . . bmse001236 1 56 . 1 3.2973 . . . . . . . . . . . bmse001236 1 57 . 1 2.7948 . . . . . . . . . . . bmse001236 1 58 . 1 2.7840 . . . . . . . . . . . bmse001236 1 59 . 1 2.7731 . . . . . . . . . . . bmse001236 1 60 . 1 2.6905 . . . . . . . . . . . bmse001236 1 61 . 1 2.6796 . . . . . . . . . . . bmse001236 1 62 . 1 2.6686 . . . . . . . . . . . bmse001236 1 63 . 1 2.5055 . . . . . . . . . . . bmse001236 1 64 . 1 2.4906 . . . . . . . . . . . bmse001236 1 65 . 1 2.4850 . . . . . . . . . . . bmse001236 1 66 . 1 2.4757 . . . . . . . . . . . bmse001236 1 67 . 1 2.4700 . . . . . . . . . . . bmse001236 1 68 . 1 2.4608 . . . . . . . . . . . bmse001236 1 69 . 1 2.4551 . . . . . . . . . . . bmse001236 1 70 . 1 2.3530 . . . . . . . . . . . bmse001236 1 71 . 1 2.2837 . . . . . . . . . . . bmse001236 1 72 . 1 0.9155 . . . . . . . . . . . bmse001236 1 73 . 1 0.9008 . . . . . . . . . . . bmse001236 1 74 . 1 0.8859 . . . . . . . . . . . bmse001236 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 bmse001236 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 2 2 . . . bmse001236 2 3 . . . bmse001236 2 4 . . . bmse001236 2 5 . . . bmse001236 2 6 . . . bmse001236 2 7 . . . bmse001236 2 8 . . . bmse001236 2 9 . . . bmse001236 2 10 . . . bmse001236 2 11 . . . bmse001236 2 12 . . . bmse001236 2 13 . . . bmse001236 2 14 . . . bmse001236 2 15 . . . bmse001236 2 16 . . . bmse001236 2 17 . . . bmse001236 2 18 . . . bmse001236 2 19 . . . bmse001236 2 20 . . . bmse001236 2 21 . . . bmse001236 2 22 . . . bmse001236 2 23 . . . bmse001236 2 24 . . . bmse001236 2 25 . . . bmse001236 2 26 . . . bmse001236 2 27 . . . bmse001236 2 28 . . . bmse001236 2 29 . . . bmse001236 2 30 . . . bmse001236 2 31 . . . bmse001236 2 32 . . . bmse001236 2 33 . . . bmse001236 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 . 0.09 . 'relative height' bmse001236 2 2 . 0.14 . 'relative height' bmse001236 2 3 . 0.13 . 'relative height' bmse001236 2 4 . 0.09 . 'relative height' bmse001236 2 5 . 0.13 . 'relative height' bmse001236 2 6 . 0.09 . 'relative height' bmse001236 2 7 . 0.13 . 'relative height' bmse001236 2 8 . 0.10 . 'relative height' bmse001236 2 9 . 0.13 . 'relative height' bmse001236 2 10 . 0.09 . 'relative height' bmse001236 2 11 . 0.08 . 'relative height' bmse001236 2 12 . 0.11 . 'relative height' bmse001236 2 13 . 0.11 . 'relative height' bmse001236 2 14 . 0.10 . 'relative height' bmse001236 2 15 . 0.77 . 'relative height' bmse001236 2 16 . 0.40 . 'relative height' bmse001236 2 17 . 0.40 . 'relative height' bmse001236 2 18 . 0.43 . 'relative height' bmse001236 2 19 . 0.39 . 'relative height' bmse001236 2 20 . 0.71 . 'relative height' bmse001236 2 21 . 0.32 . 'relative height' bmse001236 2 22 . 0.47 . 'relative height' bmse001236 2 23 . 0.41 . 'relative height' bmse001236 2 24 . 0.45 . 'relative height' bmse001236 2 25 . 0.16 . 'relative height' bmse001236 2 26 . 0.23 . 'relative height' bmse001236 2 27 . 0.21 . 'relative height' bmse001236 2 28 . 0.22 . 'relative height' bmse001236 2 29 . 0.46 . 'relative height' bmse001236 2 30 . 0.49 . 'relative height' bmse001236 2 31 . 0.20 . 'relative height' bmse001236 2 32 . 0.16 . 'relative height' bmse001236 2 33 . 0.27 . 'relative height' bmse001236 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 . 1 158.9525 . . . . . . . . . . . bmse001236 2 2 . 1 158.1052 . . . . . . . . . . . bmse001236 2 3 . 1 157.3465 . . . . . . . . . . . bmse001236 2 4 . 1 156.4449 . . . . . . . . . . . bmse001236 2 5 . 1 144.1515 . . . . . . . . . . . bmse001236 2 6 . 1 144.1300 . . . . . . . . . . . bmse001236 2 7 . 1 142.0174 . . . . . . . . . . . bmse001236 2 8 . 1 141.8160 . . . . . . . . . . . bmse001236 2 9 . 1 139.7727 . . . . . . . . . . . bmse001236 2 10 . 1 139.7355 . . . . . . . . . . . bmse001236 2 11 . 1 137.9411 . . . . . . . . . . . bmse001236 2 12 . 1 137.5591 . . . . . . . . . . . bmse001236 2 13 . 1 136.3298 . . . . . . . . . . . bmse001236 2 14 . 1 135.9716 . . . . . . . . . . . bmse001236 2 15 . 1 133.0791 . . . . . . . . . . . bmse001236 2 16 . 1 131.6464 . . . . . . . . . . . bmse001236 2 17 . 1 131.6210 . . . . . . . . . . . bmse001236 2 18 . 1 130.9367 . . . . . . . . . . . bmse001236 2 19 . 1 130.9190 . . . . . . . . . . . bmse001236 2 20 . 1 128.8936 . . . . . . . . . . . bmse001236 2 21 . 1 126.9878 . . . . . . . . . . . bmse001236 2 22 . 1 115.8629 . . . . . . . . . . . bmse001236 2 23 . 1 115.1155 . . . . . . . . . . . bmse001236 2 24 . 1 114.3222 . . . . . . . . . . . bmse001236 2 25 . 1 66.5909 . . . . . . . . . . . bmse001236 2 26 . 1 66.3457 . . . . . . . . . . . bmse001236 2 27 . 1 59.1903 . . . . . . . . . . . bmse001236 2 28 . 1 59.1018 . . . . . . . . . . . bmse001236 2 29 . 1 45.8650 . . . . . . . . . . . bmse001236 2 30 . 1 45.8106 . . . . . . . . . . . bmse001236 2 31 . 1 29.9307 . . . . . . . . . . . bmse001236 2 32 . 1 29.8873 . . . . . . . . . . . bmse001236 2 33 . 1 13.9606 . . . . . . . . . . . bmse001236 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 . . . . 24 158.9525 1 . 1 1 1 BMET001236 C24 . . . bmse001236 2 3 1 . . . . 23 157.3465 1 . 1 1 1 BMET001236 C23 . . . bmse001236 2 5 1 . . . . 26 144.1515 1 . 1 1 1 BMET001236 C26 . . . bmse001236 2 7 1 . . . . 25 142.0174 1 . 1 1 1 BMET001236 C25 . . . bmse001236 2 9 1 . . . . 20 139.7727 1 . 1 1 1 BMET001236 C20 . . . bmse001236 2 25 1 . . . . 19 66.5909 1 . 1 1 1 BMET001236 C19 . . . bmse001236 2 27 1 . . . . 18 59.1903 1 . 1 1 1 BMET001236 C18 . . . bmse001236 2 29 1 . . . . 2 45.8650 1 . 1 1 1 BMET001236 C2 . . . bmse001236 2 30 1 . . . . 3 45.8106 1 . 1 1 1 BMET001236 C3 . . . bmse001236 2 31 1 . . . . 4 29.9307 1 . 1 1 1 BMET001236 C4 . . . bmse001236 2 33 1 . . . . 1 13.9606 1 . 1 1 1 BMET001236 C1 . . . bmse001236 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 bmse001236 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 3 2 . . . bmse001236 3 3 . . . bmse001236 3 4 . . . bmse001236 3 5 . . . bmse001236 3 6 . . . bmse001236 3 7 . . . bmse001236 3 8 . . . bmse001236 3 9 . . . bmse001236 3 10 . . . bmse001236 3 11 . . . bmse001236 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 15.00 . 'relative height' bmse001236 3 2 . 7.08 . 'relative height' bmse001236 3 3 . 8.77 . 'relative height' bmse001236 3 4 . 7.70 . 'relative height' bmse001236 3 5 . 7.70 . 'relative height' bmse001236 3 6 . 14.30 . 'relative height' bmse001236 3 7 . 5.79 . 'relative height' bmse001236 3 8 . 7.01 . 'relative height' bmse001236 3 9 . 7.51 . 'relative height' bmse001236 3 10 . 7.59 . 'relative height' bmse001236 3 11 . 7.77 . 'relative height' bmse001236 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 . 1 132.9160 . . . . . . . . . . . bmse001236 3 2 . 1 131.4850 . . . . . . . . . . . bmse001236 3 3 . 1 131.4571 . . . . . . . . . . . bmse001236 3 4 . 1 130.7740 . . . . . . . . . . . bmse001236 3 5 . 1 130.7565 . . . . . . . . . . . bmse001236 3 6 . 1 128.7321 . . . . . . . . . . . bmse001236 3 7 . 1 126.8250 . . . . . . . . . . . bmse001236 3 8 . 1 115.7001 . . . . . . . . . . . bmse001236 3 9 . 1 114.9573 . . . . . . . . . . . bmse001236 3 10 . 1 114.9462 . . . . . . . . . . . bmse001236 3 11 . 1 114.1573 . . . . . . . . . . . bmse001236 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 bmse001236 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 4 2 . . . bmse001236 4 3 . . . bmse001236 4 4 . . . bmse001236 4 5 . . . bmse001236 4 6 . . . bmse001236 4 7 . . . bmse001236 4 8 . . . bmse001236 4 9 . . . bmse001236 4 10 . . . bmse001236 4 11 . . . bmse001236 4 12 . . . bmse001236 4 13 . . . bmse001236 4 14 . . . bmse001236 4 15 . . . bmse001236 4 16 . . . bmse001236 4 17 . . . bmse001236 4 18 . . . bmse001236 4 19 . . . bmse001236 4 20 . . . bmse001236 4 21 . . . bmse001236 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 . 15.00 . 'relative height' bmse001236 4 2 . 6.56 . 'relative height' bmse001236 4 3 . 9.25 . 'relative height' bmse001236 4 4 . 4.13 . 'relative height' bmse001236 4 5 . 7.42 . 'relative height' bmse001236 4 6 . 14.33 . 'relative height' bmse001236 4 7 . 4.88 . 'relative height' bmse001236 4 8 . 4.05 . 'relative height' bmse001236 4 9 . 6.38 . 'relative height' bmse001236 4 10 . 7.39 . 'relative height' bmse001236 4 11 . 8.22 . 'relative height' bmse001236 4 12 . -3.19 . 'relative height' bmse001236 4 13 . -2.96 . 'relative height' bmse001236 4 14 . -2.86 . 'relative height' bmse001236 4 15 . -6.02 . 'relative height' bmse001236 4 16 . 8.49 . 'relative height' bmse001236 4 17 . 8.94 . 'relative height' bmse001236 4 18 . -2.60 . 'relative height' bmse001236 4 19 . -2.01 . 'relative height' bmse001236 4 20 . 3.63 . 'relative height' bmse001236 4 21 . 2.44 . 'relative height' bmse001236 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 . 1 133.0802 . . . . . . . . . . . bmse001236 4 2 . 1 131.6493 . . . . . . . . . . . bmse001236 4 3 . 1 131.6204 . . . . . . . . . . . bmse001236 4 4 . 1 130.9367 . . . . . . . . . . . bmse001236 4 5 . 1 130.9196 . . . . . . . . . . . bmse001236 4 6 . 1 128.8961 . . . . . . . . . . . bmse001236 4 7 . 1 126.9883 . . . . . . . . . . . bmse001236 4 8 . 1 115.8618 . . . . . . . . . . . bmse001236 4 9 . 1 115.1221 . . . . . . . . . . . bmse001236 4 10 . 1 115.1080 . . . . . . . . . . . bmse001236 4 11 . 1 114.3201 . . . . . . . . . . . bmse001236 4 12 . 1 66.5897 . . . . . . . . . . . bmse001236 4 13 . 1 66.3457 . . . . . . . . . . . bmse001236 4 14 . 1 59.1901 . . . . . . . . . . . bmse001236 4 15 . 1 59.1024 . . . . . . . . . . . bmse001236 4 16 . 1 45.8633 . . . . . . . . . . . bmse001236 4 17 . 1 45.8129 . . . . . . . . . . . bmse001236 4 18 . 1 29.9315 . . . . . . . . . . . bmse001236 4 19 . 1 29.8893 . . . . . . . . . . . bmse001236 4 20 . 1 13.9800 . . . . . . . . . . . bmse001236 4 21 . 1 13.9642 . . . . . . . . . . . bmse001236 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 bmse001236 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.64 ppm . . . . . . bmse001236 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 5 2 . . . bmse001236 5 3 . . . bmse001236 5 4 . . . bmse001236 5 5 . . . bmse001236 5 6 . . . bmse001236 5 7 . . . bmse001236 5 8 . . . bmse001236 5 9 . . . bmse001236 5 10 . . . bmse001236 5 11 . . . bmse001236 5 12 . . . bmse001236 5 13 . . . bmse001236 5 14 . . . bmse001236 5 15 . . . bmse001236 5 16 . . . bmse001236 5 17 . . . bmse001236 5 18 . . . bmse001236 5 19 . . . bmse001236 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 . 110905.58 . 'relative height' bmse001236 5 2 . 94708.05 . 'relative height' bmse001236 5 3 . 440550.06 . 'relative height' bmse001236 5 4 . 283207.72 . 'relative height' bmse001236 5 5 . 123735.47 . 'relative height' bmse001236 5 6 . 115137.06 . 'relative height' bmse001236 5 7 . 127055.33 . 'relative height' bmse001236 5 8 . 70704.79 . 'relative height' bmse001236 5 9 . 93975.04 . 'relative height' bmse001236 5 10 . 127243.79 . 'relative height' bmse001236 5 11 . 99148.46 . 'relative height' bmse001236 5 12 . 67321.54 . 'relative height' bmse001236 5 13 . 185546.42 . 'relative height' bmse001236 5 14 . 138051.43 . 'relative height' bmse001236 5 15 . 132356.23 . 'relative height' bmse001236 5 16 . 115492.08 . 'relative height' bmse001236 5 17 . 125380.92 . 'relative height' bmse001236 5 18 . 107351.09 . 'relative height' bmse001236 5 19 . 57171.96 . 'relative height' bmse001236 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 14.1153 . . . . . . . . . . . bmse001236 5 1 . 2 0.9028 . . . . . . . . . . . bmse001236 5 2 . 1 29.8137 . . . . . . . . . . . bmse001236 5 2 . 2 2.4794 . . . . . . . . . . . bmse001236 5 3 . 1 45.7758 . . . . . . . . . . . bmse001236 5 3 . 2 2.2773 . . . . . . . . . . . bmse001236 5 4 . 1 45.9078 . . . . . . . . . . . bmse001236 5 4 . 2 2.3582 . . . . . . . . . . . bmse001236 5 5 . 1 58.9677 . . . . . . . . . . . bmse001236 5 5 . 2 2.6883 . . . . . . . . . . . bmse001236 5 6 . 1 58.9677 . . . . . . . . . . . bmse001236 5 6 . 2 2.7826 . . . . . . . . . . . bmse001236 5 7 . 1 66.3552 . . . . . . . . . . . bmse001236 5 7 . 2 3.9482 . . . . . . . . . . . bmse001236 5 8 . 1 66.0914 . . . . . . . . . . . bmse001236 5 8 . 2 4.1032 . . . . . . . . . . . bmse001236 5 9 . 1 132.9621 . . . . . . . . . . . bmse001236 5 9 . 2 6.6331 . . . . . . . . . . . bmse001236 5 10 . 1 132.8975 . . . . . . . . . . . bmse001236 5 10 . 2 6.7458 . . . . . . . . . . . bmse001236 5 11 . 1 131.6706 . . . . . . . . . . . bmse001236 5 11 . 2 7.0034 . . . . . . . . . . . bmse001236 5 12 . 1 131.7352 . . . . . . . . . . . bmse001236 5 12 . 2 7.1282 . . . . . . . . . . . bmse001236 5 13 . 1 131.0894 . . . . . . . . . . . bmse001236 5 13 . 2 7.0839 . . . . . . . . . . . bmse001236 5 14 . 1 128.7647 . . . . . . . . . . . bmse001236 5 14 . 2 7.1362 . . . . . . . . . . . bmse001236 5 15 . 1 115.9140 . . . . . . . . . . . bmse001236 5 15 . 2 6.7538 . . . . . . . . . . . bmse001236 5 16 . 1 115.0746 . . . . . . . . . . . bmse001236 5 16 . 2 6.3956 . . . . . . . . . . . bmse001236 5 17 . 1 114.1705 . . . . . . . . . . . bmse001236 5 17 . 2 6.5566 . . . . . . . . . . . bmse001236 5 18 . 1 114.9454 . . . . . . . . . . . bmse001236 5 18 . 2 6.9229 . . . . . . . . . . . bmse001236 5 19 . 1 127.0857 . . . . . . . . . . . bmse001236 5 19 . 2 7.0758 . . . . . . . . . . . bmse001236 5 stop_ save_