######################### # 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 bmse001289 _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 . . . . . . bmse001289 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 . . bmse001289 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 . . . bmse001289 1 2 . . . bmse001289 1 3 . . . bmse001289 1 4 . . . bmse001289 1 5 . . . bmse001289 1 6 . . . bmse001289 1 7 . . . bmse001289 1 8 . . . bmse001289 1 9 . . . bmse001289 1 10 . . . bmse001289 1 11 . . . bmse001289 1 12 . . . bmse001289 1 13 . . . bmse001289 1 14 . . . bmse001289 1 15 . . . bmse001289 1 16 . . . bmse001289 1 17 . . . bmse001289 1 18 . . . bmse001289 1 19 . . . bmse001289 1 20 . . . bmse001289 1 21 . . . bmse001289 1 22 . . . bmse001289 1 23 . . . bmse001289 1 24 . . . bmse001289 1 25 . . . bmse001289 1 26 . . . bmse001289 1 27 . . . bmse001289 1 28 . . . bmse001289 1 29 . . . bmse001289 1 30 . . . bmse001289 1 31 . . . bmse001289 1 32 . . . bmse001289 1 33 . . . bmse001289 1 34 . . . bmse001289 1 35 . . . bmse001289 1 36 . . . bmse001289 1 37 . . . bmse001289 1 38 . . . bmse001289 1 39 . . . bmse001289 1 40 . . . bmse001289 1 41 . . . bmse001289 1 42 . . . bmse001289 1 43 . . . bmse001289 1 44 . . . bmse001289 1 45 . . . bmse001289 1 46 . . . bmse001289 1 47 . . . bmse001289 1 48 . . . bmse001289 1 49 . . . bmse001289 1 50 . . . bmse001289 1 51 . . . bmse001289 1 52 . . . bmse001289 1 53 . . . bmse001289 1 54 . . . bmse001289 1 55 . . . bmse001289 1 56 . . . bmse001289 1 57 . . . bmse001289 1 58 . . . bmse001289 1 59 . . . bmse001289 1 60 . . . bmse001289 1 61 . . . bmse001289 1 62 . . . bmse001289 1 63 . . . bmse001289 1 64 . . . bmse001289 1 65 . . . bmse001289 1 66 . . . bmse001289 1 67 . . . bmse001289 1 68 . . . bmse001289 1 69 . . . bmse001289 1 70 . . . bmse001289 1 71 . . . bmse001289 1 72 . . . bmse001289 1 73 . . . bmse001289 1 74 . . . bmse001289 1 75 . . . bmse001289 1 76 . . . bmse001289 1 77 . . . bmse001289 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 . 0.15 . 'relative height' bmse001289 1 2 . 0.27 . 'relative height' bmse001289 1 3 . 0.33 . 'relative height' bmse001289 1 4 . 0.27 . 'relative height' bmse001289 1 5 . 0.20 . 'relative height' bmse001289 1 6 . 0.38 . 'relative height' bmse001289 1 7 . 0.50 . 'relative height' bmse001289 1 8 . 0.48 . 'relative height' bmse001289 1 9 . 0.33 . 'relative height' bmse001289 1 10 . 0.16 . 'relative height' bmse001289 1 11 . 0.24 . 'relative height' bmse001289 1 12 . 0.28 . 'relative height' bmse001289 1 13 . 0.20 . 'relative height' bmse001289 1 14 . 0.38 . 'relative height' bmse001289 1 15 . 0.78 . 'relative height' bmse001289 1 16 . 0.73 . 'relative height' bmse001289 1 17 . 0.29 . 'relative height' bmse001289 1 18 . 1.05 . 'relative height' bmse001289 1 19 . 1.01 . 'relative height' bmse001289 1 20 . 1.04 . 'relative height' bmse001289 1 21 . 0.99 . 'relative height' bmse001289 1 22 . 15.00 . 'relative height' bmse001289 1 23 . 0.20 . 'relative height' bmse001289 1 24 . 2.11 . 'relative height' bmse001289 1 25 . 2.18 . 'relative height' bmse001289 1 26 . 0.77 . 'relative height' bmse001289 1 27 . 1.22 . 'relative height' bmse001289 1 28 . 0.89 . 'relative height' bmse001289 1 29 . 2.35 . 'relative height' bmse001289 1 30 . 2.23 . 'relative height' bmse001289 1 31 . 0.28 . 'relative height' bmse001289 1 32 . 0.28 . 'relative height' bmse001289 1 33 . 1.01 . 'relative height' bmse001289 1 34 . 0.39 . 'relative height' bmse001289 1 35 . 0.42 . 'relative height' bmse001289 1 36 . 0.41 . 'relative height' bmse001289 1 37 . 0.21 . 'relative height' bmse001289 1 38 . 0.34 . 'relative height' bmse001289 1 39 . 0.40 . 'relative height' bmse001289 1 40 . 0.77 . 'relative height' bmse001289 1 41 . 0.95 . 'relative height' bmse001289 1 42 . 0.92 . 'relative height' bmse001289 1 43 . 0.53 . 'relative height' bmse001289 1 44 . 0.50 . 'relative height' bmse001289 1 45 . 0.37 . 'relative height' bmse001289 1 46 . 0.20 . 'relative height' bmse001289 1 47 . 0.23 . 'relative height' bmse001289 1 48 . 0.30 . 'relative height' bmse001289 1 49 . 0.35 . 'relative height' bmse001289 1 50 . 0.35 . 'relative height' bmse001289 1 51 . 0.28 . 'relative height' bmse001289 1 52 . 0.22 . 'relative height' bmse001289 1 53 . 0.30 . 'relative height' bmse001289 1 54 . 0.38 . 'relative height' bmse001289 1 55 . 0.43 . 'relative height' bmse001289 1 56 . 0.43 . 'relative height' bmse001289 1 57 . 0.31 . 'relative height' bmse001289 1 58 . 0.22 . 'relative height' bmse001289 1 59 . 1.39 . 'relative height' bmse001289 1 60 . 1.35 . 'relative height' bmse001289 1 61 . 0.25 . 'relative height' bmse001289 1 62 . 0.23 . 'relative height' bmse001289 1 63 . 0.46 . 'relative height' bmse001289 1 64 . 0.45 . 'relative height' bmse001289 1 65 . 4.67 . 'relative height' bmse001289 1 66 . 4.63 . 'relative height' bmse001289 1 67 . 1.03 . 'relative height' bmse001289 1 68 . 0.18 . 'relative height' bmse001289 1 69 . 11.54 . 'relative height' bmse001289 1 70 . 0.41 . 'relative height' bmse001289 1 71 . 0.46 . 'relative height' bmse001289 1 72 . 0.47 . 'relative height' bmse001289 1 73 . 0.40 . 'relative height' bmse001289 1 74 . 0.41 . 'relative height' bmse001289 1 75 . 0.44 . 'relative height' bmse001289 1 76 . 0.43 . 'relative height' bmse001289 1 77 . 0.35 . 'relative height' bmse001289 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 5.2233 . . . . . . . . . . . bmse001289 1 2 . 1 5.2208 . . . . . . . . . . . bmse001289 1 3 . 1 5.2180 . . . . . . . . . . . bmse001289 1 4 . 1 5.2152 . . . . . . . . . . . bmse001289 1 5 . 1 5.2122 . . . . . . . . . . . bmse001289 1 6 . 1 5.2067 . . . . . . . . . . . bmse001289 1 7 . 1 5.2043 . . . . . . . . . . . bmse001289 1 8 . 1 5.2019 . . . . . . . . . . . bmse001289 1 9 . 1 5.1994 . . . . . . . . . . . bmse001289 1 10 . 1 5.1938 . . . . . . . . . . . bmse001289 1 11 . 1 5.1910 . . . . . . . . . . . bmse001289 1 12 . 1 5.1881 . . . . . . . . . . . bmse001289 1 13 . 1 5.1853 . . . . . . . . . . . bmse001289 1 14 . 1 4.3824 . . . . . . . . . . . bmse001289 1 15 . 1 4.3768 . . . . . . . . . . . bmse001289 1 16 . 1 4.3707 . . . . . . . . . . . bmse001289 1 17 . 1 4.3650 . . . . . . . . . . . bmse001289 1 18 . 1 3.6412 . . . . . . . . . . . bmse001289 1 19 . 1 3.6357 . . . . . . . . . . . bmse001289 1 20 . 1 3.6189 . . . . . . . . . . . bmse001289 1 21 . 1 3.6134 . . . . . . . . . . . bmse001289 1 22 . 1 3.4949 . . . . . . . . . . . bmse001289 1 23 . 1 3.4682 . . . . . . . . . . . bmse001289 1 24 . 1 2.9462 . . . . . . . . . . . bmse001289 1 25 . 1 2.9376 . . . . . . . . . . . bmse001289 1 26 . 1 2.5983 . . . . . . . . . . . bmse001289 1 27 . 1 2.5857 . . . . . . . . . . . bmse001289 1 28 . 1 2.5727 . . . . . . . . . . . bmse001289 1 29 . 1 2.5443 . . . . . . . . . . . bmse001289 1 30 . 1 2.5357 . . . . . . . . . . . bmse001289 1 31 . 1 2.3961 . . . . . . . . . . . bmse001289 1 32 . 1 2.3942 . . . . . . . . . . . bmse001289 1 33 . 1 2.3826 . . . . . . . . . . . bmse001289 1 34 . 1 2.3687 . . . . . . . . . . . bmse001289 1 35 . 1 2.3545 . . . . . . . . . . . bmse001289 1 36 . 1 2.3530 . . . . . . . . . . . bmse001289 1 37 . 1 2.3409 . . . . . . . . . . . bmse001289 1 38 . 1 2.2366 . . . . . . . . . . . bmse001289 1 39 . 1 2.2276 . . . . . . . . . . . bmse001289 1 40 . 1 2.2093 . . . . . . . . . . . bmse001289 1 41 . 1 2.2001 . . . . . . . . . . . bmse001289 1 42 . 1 2.1820 . . . . . . . . . . . bmse001289 1 43 . 1 2.1727 . . . . . . . . . . . bmse001289 1 44 . 1 2.1678 . . . . . . . . . . . bmse001289 1 45 . 1 2.1532 . . . . . . . . . . . bmse001289 1 46 . 1 2.1381 . . . . . . . . . . . bmse001289 1 47 . 1 2.0287 . . . . . . . . . . . bmse001289 1 48 . 1 2.0236 . . . . . . . . . . . bmse001289 1 49 . 1 2.0204 . . . . . . . . . . . bmse001289 1 50 . 1 2.0159 . . . . . . . . . . . bmse001289 1 51 . 1 2.0126 . . . . . . . . . . . bmse001289 1 52 . 1 2.0074 . . . . . . . . . . . bmse001289 1 53 . 1 2.0002 . . . . . . . . . . . bmse001289 1 54 . 1 1.9950 . . . . . . . . . . . bmse001289 1 55 . 1 1.9921 . . . . . . . . . . . bmse001289 1 56 . 1 1.9875 . . . . . . . . . . . bmse001289 1 57 . 1 1.9843 . . . . . . . . . . . bmse001289 1 58 . 1 1.9789 . . . . . . . . . . . bmse001289 1 59 . 1 1.9403 . . . . . . . . . . . bmse001289 1 60 . 1 1.9181 . . . . . . . . . . . bmse001289 1 61 . 1 1.7939 . . . . . . . . . . . bmse001289 1 62 . 1 1.7899 . . . . . . . . . . . bmse001289 1 63 . 1 1.7658 . . . . . . . . . . . bmse001289 1 64 . 1 1.7610 . . . . . . . . . . . bmse001289 1 65 . 1 1.7436 . . . . . . . . . . . bmse001289 1 66 . 1 1.6567 . . . . . . . . . . . bmse001289 1 67 . 1 1.6386 . . . . . . . . . . . bmse001289 1 68 . 1 1.3194 . . . . . . . . . . . bmse001289 1 69 . 1 1.2198 . . . . . . . . . . . bmse001289 1 70 . 1 1.0016 . . . . . . . . . . . bmse001289 1 71 . 1 0.9968 . . . . . . . . . . . bmse001289 1 72 . 1 0.9925 . . . . . . . . . . . bmse001289 1 73 . 1 0.9876 . . . . . . . . . . . bmse001289 1 74 . 1 0.9743 . . . . . . . . . . . bmse001289 1 75 . 1 0.9694 . . . . . . . . . . . bmse001289 1 76 . 1 0.9651 . . . . . . . . . . . bmse001289 1 77 . 1 0.9603 . . . . . . . . . . . bmse001289 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 bmse001289 _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 . . . . . . bmse001289 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 . . bmse001289 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 . . . bmse001289 2 2 . . . bmse001289 2 3 . . . bmse001289 2 4 . . . bmse001289 2 5 . . . bmse001289 2 6 . . . bmse001289 2 7 . . . bmse001289 2 8 . . . bmse001289 2 9 . . . bmse001289 2 10 . . . bmse001289 2 11 . . . bmse001289 2 12 . . . bmse001289 2 13 . . . bmse001289 2 14 . . . bmse001289 2 15 . . . bmse001289 2 16 . . . bmse001289 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 . 0.59 . 'relative height' bmse001289 2 2 . 1.31 . 'relative height' bmse001289 2 3 . 1.34 . 'relative height' bmse001289 2 4 . 1.36 . 'relative height' bmse001289 2 5 . 1.19 . 'relative height' bmse001289 2 6 . 0.97 . 'relative height' bmse001289 2 7 . 0.89 . 'relative height' bmse001289 2 8 . 1.13 . 'relative height' bmse001289 2 9 . 1.20 . 'relative height' bmse001289 2 10 . 1.21 . 'relative height' bmse001289 2 11 . 1.23 . 'relative height' bmse001289 2 12 . 1.18 . 'relative height' bmse001289 2 13 . 1.23 . 'relative height' bmse001289 2 14 . 1.20 . 'relative height' bmse001289 2 15 . 1.14 . 'relative height' bmse001289 2 16 . 1.21 . 'relative height' bmse001289 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 . 1 134.9290 . . . . . . . . . . . bmse001289 2 2 . 1 118.4797 . . . . . . . . . . . bmse001289 2 3 . 1 80.9431 . . . . . . . . . . . bmse001289 2 4 . 1 64.0530 . . . . . . . . . . . bmse001289 2 5 . 1 61.2319 . . . . . . . . . . . bmse001289 2 6 . 1 59.8496 . . . . . . . . . . . bmse001289 2 7 . 1 58.5588 . . . . . . . . . . . bmse001289 2 8 . 1 56.5164 . . . . . . . . . . . bmse001289 2 9 . 1 50.7061 . . . . . . . . . . . bmse001289 2 10 . 1 47.0121 . . . . . . . . . . . bmse001289 2 11 . 1 28.4887 . . . . . . . . . . . bmse001289 2 12 . 1 27.3603 . . . . . . . . . . . bmse001289 2 13 . 1 26.4785 . . . . . . . . . . . bmse001289 2 14 . 1 25.7404 . . . . . . . . . . . bmse001289 2 15 . 1 18.0176 . . . . . . . . . . . bmse001289 2 16 . 1 13.9444 . . . . . . . . . . . bmse001289 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 . . . . 10 134.9290 1 . 1 1 1 BMET001289 C10 . . . bmse001289 2 2 1 . . . . 5 118.4797 1 . 1 1 1 BMET001289 C5 . . . bmse001289 2 3 1 . . . . 13 80.9431 1 . 1 1 1 BMET001289 C13 . . . bmse001289 2 4 1 . . . . 11 64.0530 1 . 1 1 1 BMET001289 C11 . . . bmse001289 2 5 1 . . . . 12 61.2319 1 . 1 1 1 BMET001289 C12 . . . bmse001289 2 6 1 . . . . 16 59.8496 1 . 1 1 1 BMET001289 C16 . . . bmse001289 2 7 1 . . . . 15 58.5588 1 . 1 1 1 BMET001289 C15 . . . bmse001289 2 8 1 . . . . 4 56.5164 1 . 1 1 1 BMET001289 C4 . . . bmse001289 2 9 1 . . . . 9 50.7061 1 . 1 1 1 BMET001289 C9 . . . bmse001289 2 10 1 . . . . 14 47.0121 1 . 1 1 1 BMET001289 C14 . . . bmse001289 2 11 1 . . . . 8 28.4887 1 . 1 1 1 BMET001289 C8 . . . bmse001289 2 12 1 . . . . 6 27.3603 1 . 1 1 1 BMET001289 C6 . . . bmse001289 2 13 1 . . . . 7 26.4785 1 . 1 1 1 BMET001289 C7 . . . bmse001289 2 14 1 . . . . 1 25.7404 1 . 1 1 1 BMET001289 C1 . . . bmse001289 2 15 1 . . . . 2 18.0176 1 . 1 1 1 BMET001289 C2 . . . bmse001289 2 16 1 . . . . 3 13.9444 1 . 1 1 1 BMET001289 C3 . . . bmse001289 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 bmse001289 _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 . . . . . . bmse001289 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 . . bmse001289 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 . . . bmse001289 3 2 . . . bmse001289 3 3 . . . bmse001289 3 4 . . . bmse001289 3 5 . . . bmse001289 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 . 9.91 . 'relative height' bmse001289 3 2 . 13.53 . 'relative height' bmse001289 3 3 . 15.00 . 'relative height' bmse001289 3 4 . 11.64 . 'relative height' bmse001289 3 5 . 13.31 . 'relative height' bmse001289 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 . 1 118.4971 . . . . . . . . . . . bmse001289 3 2 . 1 80.9585 . . . . . . . . . . . bmse001289 3 3 . 1 64.0693 . . . . . . . . . . . bmse001289 3 4 . 1 61.2496 . . . . . . . . . . . bmse001289 3 5 . 1 47.0290 . . . . . . . . . . . bmse001289 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 bmse001289 _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 . . . . . . bmse001289 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 . . bmse001289 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 . . . bmse001289 4 2 . . . bmse001289 4 3 . . . bmse001289 4 4 . . . bmse001289 4 5 . . . bmse001289 4 6 . . . bmse001289 4 7 . . . bmse001289 4 8 . . . bmse001289 4 9 . . . bmse001289 4 10 . . . bmse001289 4 11 . . . bmse001289 4 12 . . . bmse001289 4 13 . . . bmse001289 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 . 3.33 . 'relative height' bmse001289 4 2 . 8.33 . 'relative height' bmse001289 4 3 . 10.91 . 'relative height' bmse001289 4 4 . 6.60 . 'relative height' bmse001289 4 5 . 15.00 . 'relative height' bmse001289 4 6 . -8.49 . 'relative height' bmse001289 4 7 . 9.35 . 'relative height' bmse001289 4 8 . -5.97 . 'relative height' bmse001289 4 9 . -5.88 . 'relative height' bmse001289 4 10 . -6.74 . 'relative height' bmse001289 4 11 . 10.37 . 'relative height' bmse001289 4 12 . 4.93 . 'relative height' bmse001289 4 13 . 12.73 . 'relative height' bmse001289 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 . 1 118.4784 . . . . . . . . . . . bmse001289 4 2 . 1 80.9399 . . . . . . . . . . . bmse001289 4 3 . 1 64.0516 . . . . . . . . . . . bmse001289 4 4 . 1 61.2329 . . . . . . . . . . . bmse001289 4 5 . 1 56.5143 . . . . . . . . . . . bmse001289 4 6 . 1 50.7043 . . . . . . . . . . . bmse001289 4 7 . 1 47.0116 . . . . . . . . . . . bmse001289 4 8 . 1 28.4872 . . . . . . . . . . . bmse001289 4 9 . 1 27.3592 . . . . . . . . . . . bmse001289 4 10 . 1 26.4751 . . . . . . . . . . . bmse001289 4 11 . 1 25.7368 . . . . . . . . . . . bmse001289 4 12 . 1 18.0179 . . . . . . . . . . . bmse001289 4 13 . 1 13.9432 . . . . . . . . . . . bmse001289 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 bmse001289 _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' . . 165.00 ppm . . . . . . bmse001289 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001289 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 . . bmse001289 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 . . . bmse001289 5 2 . . . bmse001289 5 3 . . . bmse001289 5 4 . . . bmse001289 5 5 . . . bmse001289 5 6 . . . bmse001289 5 7 . . . bmse001289 5 8 . . . bmse001289 5 9 . . . bmse001289 5 10 . . . bmse001289 5 11 . . . bmse001289 5 12 . . . bmse001289 5 13 . . . bmse001289 5 14 . . . bmse001289 5 15 . . . bmse001289 5 16 . . . bmse001289 5 17 . . . bmse001289 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 . 159399.71 . 'relative height' bmse001289 5 2 . 223459.61 . 'relative height' bmse001289 5 3 . 355531.05 . 'relative height' bmse001289 5 4 . 181803.69 . 'relative height' bmse001289 5 5 . 754178.96 . 'relative height' bmse001289 5 6 . 243144.93 . 'relative height' bmse001289 5 7 . 207562.72 . 'relative height' bmse001289 5 8 . 199878.55 . 'relative height' bmse001289 5 9 . 147386.94 . 'relative height' bmse001289 5 10 . 131972.36 . 'relative height' bmse001289 5 11 . 135406.28 . 'relative height' bmse001289 5 12 . 134046.28 . 'relative height' bmse001289 5 13 . 127555.68 . 'relative height' bmse001289 5 14 . 152010.39 . 'relative height' bmse001289 5 15 . 552194.26 . 'relative height' bmse001289 5 16 . 364245.86 . 'relative height' bmse001289 5 17 . 478892.53 . 'relative height' bmse001289 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 . 1 118.4427 . . . . . . . . . . . bmse001289 5 1 . 2 5.2031 . . . . . . . . . . . bmse001289 5 2 . 1 80.8625 . . . . . . . . . . . bmse001289 5 2 . 2 3.6214 . . . . . . . . . . . bmse001289 5 3 . 1 64.0142 . . . . . . . . . . . bmse001289 5 3 . 2 4.3680 . . . . . . . . . . . bmse001289 5 4 . 1 61.2453 . . . . . . . . . . . bmse001289 5 4 . 2 2.5916 . . . . . . . . . . . bmse001289 5 5 . 1 56.4673 . . . . . . . . . . . bmse001289 5 5 . 2 3.4931 . . . . . . . . . . . bmse001289 5 6 . 1 50.7382 . . . . . . . . . . . bmse001289 5 6 . 2 2.5382 . . . . . . . . . . . bmse001289 5 7 . 1 50.7007 . . . . . . . . . . . bmse001289 5 7 . 2 2.9422 . . . . . . . . . . . bmse001289 5 8 . 1 47.0685 . . . . . . . . . . . bmse001289 5 8 . 2 1.9302 . . . . . . . . . . . bmse001289 5 9 . 1 28.4628 . . . . . . . . . . . bmse001289 5 9 . 2 0.9864 . . . . . . . . . . . bmse001289 5 10 . 1 28.4628 . . . . . . . . . . . bmse001289 5 10 . 2 2.2016 . . . . . . . . . . . bmse001289 5 11 . 1 27.2556 . . . . . . . . . . . bmse001289 5 11 . 2 2.1641 . . . . . . . . . . . bmse001289 5 12 . 1 27.2556 . . . . . . . . . . . bmse001289 5 12 . 2 2.3667 . . . . . . . . . . . bmse001289 5 13 . 1 26.4198 . . . . . . . . . . . bmse001289 5 13 . 2 1.7703 . . . . . . . . . . . bmse001289 5 14 . 1 26.4198 . . . . . . . . . . . bmse001289 5 14 . 2 2.0066 . . . . . . . . . . . bmse001289 5 15 . 1 25.7233 . . . . . . . . . . . bmse001289 5 15 . 2 1.7441 . . . . . . . . . . . bmse001289 5 16 . 1 17.9692 . . . . . . . . . . . bmse001289 5 16 . 2 1.6540 . . . . . . . . . . . bmse001289 5 17 . 1 13.9760 . . . . . . . . . . . bmse001289 5 17 . 2 1.2227 . . . . . . . . . . . bmse001289 5 stop_ save_