######################### # 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 bmse001254 _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 . . . . . . bmse001254 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 . . bmse001254 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 . . . bmse001254 1 2 . . . bmse001254 1 3 . . . bmse001254 1 4 . . . bmse001254 1 5 . . . bmse001254 1 6 . . . bmse001254 1 7 . . . bmse001254 1 8 . . . bmse001254 1 9 . . . bmse001254 1 10 . . . bmse001254 1 11 . . . bmse001254 1 12 . . . bmse001254 1 13 . . . bmse001254 1 14 . . . bmse001254 1 15 . . . bmse001254 1 16 . . . bmse001254 1 17 . . . bmse001254 1 18 . . . bmse001254 1 19 . . . bmse001254 1 20 . . . bmse001254 1 21 . . . bmse001254 1 22 . . . bmse001254 1 23 . . . bmse001254 1 24 . . . bmse001254 1 25 . . . bmse001254 1 26 . . . bmse001254 1 27 . . . bmse001254 1 28 . . . bmse001254 1 29 . . . bmse001254 1 30 . . . bmse001254 1 31 . . . bmse001254 1 32 . . . bmse001254 1 33 . . . bmse001254 1 34 . . . bmse001254 1 35 . . . bmse001254 1 36 . . . bmse001254 1 37 . . . bmse001254 1 38 . . . bmse001254 1 39 . . . bmse001254 1 40 . . . bmse001254 1 41 . . . bmse001254 1 42 . . . bmse001254 1 43 . . . bmse001254 1 44 . . . bmse001254 1 45 . . . bmse001254 1 46 . . . bmse001254 1 47 . . . bmse001254 1 48 . . . bmse001254 1 49 . . . bmse001254 1 50 . . . bmse001254 1 51 . . . bmse001254 1 52 . . . bmse001254 1 53 . . . bmse001254 1 54 . . . bmse001254 1 55 . . . bmse001254 1 56 . . . bmse001254 1 57 . . . bmse001254 1 58 . . . bmse001254 1 59 . . . bmse001254 1 60 . . . bmse001254 1 61 . . . bmse001254 1 62 . . . bmse001254 1 63 . . . bmse001254 1 64 . . . bmse001254 1 65 . . . bmse001254 1 66 . . . bmse001254 1 67 . . . bmse001254 1 68 . . . bmse001254 1 69 . . . bmse001254 1 70 . . . bmse001254 1 71 . . . bmse001254 1 72 . . . bmse001254 1 73 . . . bmse001254 1 74 . . . bmse001254 1 75 . . . bmse001254 1 76 . . . bmse001254 1 77 . . . bmse001254 1 78 . . . bmse001254 1 79 . . . bmse001254 1 80 . . . bmse001254 1 81 . . . bmse001254 1 82 . . . bmse001254 1 83 . . . bmse001254 1 84 . . . bmse001254 1 85 . . . bmse001254 1 86 . . . bmse001254 1 87 . . . bmse001254 1 88 . . . bmse001254 1 89 . . . bmse001254 1 90 . . . bmse001254 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 . 1.00 . 'relative height' bmse001254 1 2 . 0.66 . 'relative height' bmse001254 1 3 . 1.08 . 'relative height' bmse001254 1 4 . 0.74 . 'relative height' bmse001254 1 5 . 1.15 . 'relative height' bmse001254 1 6 . 0.73 . 'relative height' bmse001254 1 7 . 1.16 . 'relative height' bmse001254 1 8 . 0.73 . 'relative height' bmse001254 1 9 . 1.46 . 'relative height' bmse001254 1 10 . 2.14 . 'relative height' bmse001254 1 11 . 0.94 . 'relative height' bmse001254 1 12 . 1.33 . 'relative height' bmse001254 1 13 . 1.95 . 'relative height' bmse001254 1 14 . 0.82 . 'relative height' bmse001254 1 15 . 0.36 . 'relative height' bmse001254 1 16 . 0.37 . 'relative height' bmse001254 1 17 . 0.30 . 'relative height' bmse001254 1 18 . 0.74 . 'relative height' bmse001254 1 19 . 0.70 . 'relative height' bmse001254 1 20 . 0.54 . 'relative height' bmse001254 1 21 . 0.65 . 'relative height' bmse001254 1 22 . 0.63 . 'relative height' bmse001254 1 23 . 0.53 . 'relative height' bmse001254 1 24 . 0.39 . 'relative height' bmse001254 1 25 . 0.42 . 'relative height' bmse001254 1 26 . 0.42 . 'relative height' bmse001254 1 27 . 0.37 . 'relative height' bmse001254 1 28 . 0.28 . 'relative height' bmse001254 1 29 . 0.22 . 'relative height' bmse001254 1 30 . 0.27 . 'relative height' bmse001254 1 31 . 0.41 . 'relative height' bmse001254 1 32 . 0.46 . 'relative height' bmse001254 1 33 . 0.36 . 'relative height' bmse001254 1 34 . 0.26 . 'relative height' bmse001254 1 35 . 0.31 . 'relative height' bmse001254 1 36 . 0.53 . 'relative height' bmse001254 1 37 . 0.67 . 'relative height' bmse001254 1 38 . 0.57 . 'relative height' bmse001254 1 39 . 1.53 . 'relative height' bmse001254 1 40 . 1.85 . 'relative height' bmse001254 1 41 . 1.01 . 'relative height' bmse001254 1 42 . 0.26 . 'relative height' bmse001254 1 43 . 1.27 . 'relative height' bmse001254 1 44 . 1.61 . 'relative height' bmse001254 1 45 . 0.77 . 'relative height' bmse001254 1 46 . 0.40 . 'relative height' bmse001254 1 47 . 1.08 . 'relative height' bmse001254 1 48 . 1.68 . 'relative height' bmse001254 1 49 . 1.63 . 'relative height' bmse001254 1 50 . 1.59 . 'relative height' bmse001254 1 51 . 1.52 . 'relative height' bmse001254 1 52 . 2.33 . 'relative height' bmse001254 1 53 . 2.40 . 'relative height' bmse001254 1 54 . 0.90 . 'relative height' bmse001254 1 55 . 0.84 . 'relative height' bmse001254 1 56 . 0.84 . 'relative height' bmse001254 1 57 . 0.50 . 'relative height' bmse001254 1 58 . 0.57 . 'relative height' bmse001254 1 59 . 0.57 . 'relative height' bmse001254 1 60 . 1.56 . 'relative height' bmse001254 1 61 . 1.35 . 'relative height' bmse001254 1 62 . 0.58 . 'relative height' bmse001254 1 63 . 7.68 . 'relative height' bmse001254 1 64 . 8.47 . 'relative height' bmse001254 1 65 . 6.17 . 'relative height' bmse001254 1 66 . 0.37 . 'relative height' bmse001254 1 67 . 0.93 . 'relative height' bmse001254 1 68 . 3.75 . 'relative height' bmse001254 1 69 . 3.67 . 'relative height' bmse001254 1 70 . 9.88 . 'relative height' bmse001254 1 71 . 1.45 . 'relative height' bmse001254 1 72 . 1.86 . 'relative height' bmse001254 1 73 . 0.87 . 'relative height' bmse001254 1 74 . 1.29 . 'relative height' bmse001254 1 75 . 1.25 . 'relative height' bmse001254 1 76 . 0.85 . 'relative height' bmse001254 1 77 . 1.20 . 'relative height' bmse001254 1 78 . 0.99 . 'relative height' bmse001254 1 79 . 0.98 . 'relative height' bmse001254 1 80 . 0.67 . 'relative height' bmse001254 1 81 . 1.16 . 'relative height' bmse001254 1 82 . 0.77 . 'relative height' bmse001254 1 83 . 0.50 . 'relative height' bmse001254 1 84 . 0.58 . 'relative height' bmse001254 1 85 . 0.37 . 'relative height' bmse001254 1 86 . 0.25 . 'relative height' bmse001254 1 87 . 0.53 . 'relative height' bmse001254 1 88 . 0.27 . 'relative height' bmse001254 1 89 . 15.00 . 'relative height' bmse001254 1 90 . 10.35 . 'relative height' bmse001254 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 5.9438 . . . . . . . . . . . bmse001254 1 2 . 1 5.9352 . . . . . . . . . . . bmse001254 1 3 . 1 5.9223 . . . . . . . . . . . bmse001254 1 4 . 1 5.9137 . . . . . . . . . . . bmse001254 1 5 . 1 5.9091 . . . . . . . . . . . bmse001254 1 6 . 1 5.9005 . . . . . . . . . . . bmse001254 1 7 . 1 5.8876 . . . . . . . . . . . bmse001254 1 8 . 1 5.8790 . . . . . . . . . . . bmse001254 1 9 . 1 5.2341 . . . . . . . . . . . bmse001254 1 10 . 1 5.2314 . . . . . . . . . . . bmse001254 1 11 . 1 5.2288 . . . . . . . . . . . bmse001254 1 12 . 1 5.1994 . . . . . . . . . . . bmse001254 1 13 . 1 5.1967 . . . . . . . . . . . bmse001254 1 14 . 1 5.1941 . . . . . . . . . . . bmse001254 1 15 . 1 5.1547 . . . . . . . . . . . bmse001254 1 16 . 1 5.1523 . . . . . . . . . . . bmse001254 1 17 . 1 5.1495 . . . . . . . . . . . bmse001254 1 18 . 1 5.1406 . . . . . . . . . . . bmse001254 1 19 . 1 5.1383 . . . . . . . . . . . bmse001254 1 20 . 1 5.1313 . . . . . . . . . . . bmse001254 1 21 . 1 5.1286 . . . . . . . . . . . bmse001254 1 22 . 1 5.1263 . . . . . . . . . . . bmse001254 1 23 . 1 5.1237 . . . . . . . . . . . bmse001254 1 24 . 1 5.1206 . . . . . . . . . . . bmse001254 1 25 . 1 5.1169 . . . . . . . . . . . bmse001254 1 26 . 1 5.1144 . . . . . . . . . . . bmse001254 1 27 . 1 5.1094 . . . . . . . . . . . bmse001254 1 28 . 1 5.1064 . . . . . . . . . . . bmse001254 1 29 . 1 5.1034 . . . . . . . . . . . bmse001254 1 30 . 1 5.1007 . . . . . . . . . . . bmse001254 1 31 . 1 5.0979 . . . . . . . . . . . bmse001254 1 32 . 1 5.0951 . . . . . . . . . . . bmse001254 1 33 . 1 5.0923 . . . . . . . . . . . bmse001254 1 34 . 1 5.0895 . . . . . . . . . . . bmse001254 1 35 . 1 5.0869 . . . . . . . . . . . bmse001254 1 36 . 1 5.0843 . . . . . . . . . . . bmse001254 1 37 . 1 5.0815 . . . . . . . . . . . bmse001254 1 38 . 1 5.0786 . . . . . . . . . . . bmse001254 1 39 . 1 5.0748 . . . . . . . . . . . bmse001254 1 40 . 1 5.0720 . . . . . . . . . . . bmse001254 1 41 . 1 5.0688 . . . . . . . . . . . bmse001254 1 42 . 1 5.0646 . . . . . . . . . . . bmse001254 1 43 . 1 5.0533 . . . . . . . . . . . bmse001254 1 44 . 1 5.0505 . . . . . . . . . . . bmse001254 1 45 . 1 5.0473 . . . . . . . . . . . bmse001254 1 46 . 1 2.0841 . . . . . . . . . . . bmse001254 1 47 . 1 2.0701 . . . . . . . . . . . bmse001254 1 48 . 1 2.0548 . . . . . . . . . . . bmse001254 1 49 . 1 2.0503 . . . . . . . . . . . bmse001254 1 50 . 1 2.0484 . . . . . . . . . . . bmse001254 1 51 . 1 2.0465 . . . . . . . . . . . bmse001254 1 52 . 1 2.0386 . . . . . . . . . . . bmse001254 1 53 . 1 2.0317 . . . . . . . . . . . bmse001254 1 54 . 1 2.0213 . . . . . . . . . . . bmse001254 1 55 . 1 2.0124 . . . . . . . . . . . bmse001254 1 56 . 1 2.0112 . . . . . . . . . . . bmse001254 1 57 . 1 2.0047 . . . . . . . . . . . bmse001254 1 58 . 1 2.0006 . . . . . . . . . . . bmse001254 1 59 . 1 1.9995 . . . . . . . . . . . bmse001254 1 60 . 1 1.9911 . . . . . . . . . . . bmse001254 1 61 . 1 1.9748 . . . . . . . . . . . bmse001254 1 62 . 1 1.9609 . . . . . . . . . . . bmse001254 1 63 . 1 1.6841 . . . . . . . . . . . bmse001254 1 64 . 1 1.6815 . . . . . . . . . . . bmse001254 1 65 . 1 1.6791 . . . . . . . . . . . bmse001254 1 66 . 1 1.6326 . . . . . . . . . . . bmse001254 1 67 . 1 1.6189 . . . . . . . . . . . bmse001254 1 68 . 1 1.6092 . . . . . . . . . . . bmse001254 1 69 . 1 1.6076 . . . . . . . . . . . bmse001254 1 70 . 1 1.5989 . . . . . . . . . . . bmse001254 1 71 . 1 1.5922 . . . . . . . . . . . bmse001254 1 72 . 1 1.5860 . . . . . . . . . . . bmse001254 1 73 . 1 1.5825 . . . . . . . . . . . bmse001254 1 74 . 1 1.5740 . . . . . . . . . . . bmse001254 1 75 . 1 1.5730 . . . . . . . . . . . bmse001254 1 76 . 1 1.5696 . . . . . . . . . . . bmse001254 1 77 . 1 1.5662 . . . . . . . . . . . bmse001254 1 78 . 1 1.5631 . . . . . . . . . . . bmse001254 1 79 . 1 1.5620 . . . . . . . . . . . bmse001254 1 80 . 1 1.5589 . . . . . . . . . . . bmse001254 1 81 . 1 1.5542 . . . . . . . . . . . bmse001254 1 82 . 1 1.5495 . . . . . . . . . . . bmse001254 1 83 . 1 1.5470 . . . . . . . . . . . bmse001254 1 84 . 1 1.5425 . . . . . . . . . . . bmse001254 1 85 . 1 1.5391 . . . . . . . . . . . bmse001254 1 86 . 1 1.5361 . . . . . . . . . . . bmse001254 1 87 . 1 1.5306 . . . . . . . . . . . bmse001254 1 88 . 1 1.5269 . . . . . . . . . . . bmse001254 1 89 . 1 1.2804 . . . . . . . . . . . bmse001254 1 90 . 1 1.2767 . . . . . . . . . . . bmse001254 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 bmse001254 _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 . . . . . . bmse001254 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 . . bmse001254 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 . . . bmse001254 2 2 . . . bmse001254 2 3 . . . bmse001254 2 4 . . . bmse001254 2 5 . . . bmse001254 2 6 . . . bmse001254 2 7 . . . bmse001254 2 8 . . . bmse001254 2 9 . . . bmse001254 2 10 . . . bmse001254 2 11 . . . bmse001254 2 12 . . . bmse001254 2 13 . . . bmse001254 2 14 . . . bmse001254 2 15 . . . bmse001254 2 16 . . . bmse001254 2 17 . . . bmse001254 2 18 . . . bmse001254 2 19 . . . bmse001254 2 20 . . . bmse001254 2 21 . . . bmse001254 2 22 . . . bmse001254 2 23 . . . bmse001254 2 24 . . . bmse001254 2 25 . . . bmse001254 2 26 . . . bmse001254 2 27 . . . bmse001254 2 28 . . . bmse001254 2 29 . . . bmse001254 2 30 . . . bmse001254 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 . 4.66 . 'relative height' bmse001254 2 2 . 4.09 . 'relative height' bmse001254 2 3 . 2.05 . 'relative height' bmse001254 2 4 . 3.75 . 'relative height' bmse001254 2 5 . 0.99 . 'relative height' bmse001254 2 6 . 1.44 . 'relative height' bmse001254 2 7 . 4.13 . 'relative height' bmse001254 2 8 . 3.08 . 'relative height' bmse001254 2 9 . 5.05 . 'relative height' bmse001254 2 10 . 6.91 . 'relative height' bmse001254 2 11 . 4.03 . 'relative height' bmse001254 2 12 . 5.69 . 'relative height' bmse001254 2 13 . 3.27 . 'relative height' bmse001254 2 14 . 1.23 . 'relative height' bmse001254 2 15 . 4.22 . 'relative height' bmse001254 2 16 . 4.35 . 'relative height' bmse001254 2 17 . 3.59 . 'relative height' bmse001254 2 18 . 2.11 . 'relative height' bmse001254 2 19 . 3.67 . 'relative height' bmse001254 2 20 . 3.56 . 'relative height' bmse001254 2 21 . 5.51 . 'relative height' bmse001254 2 22 . 4.63 . 'relative height' bmse001254 2 23 . 2.93 . 'relative height' bmse001254 2 24 . 4.20 . 'relative height' bmse001254 2 25 . 3.95 . 'relative height' bmse001254 2 26 . 6.90 . 'relative height' bmse001254 2 27 . 3.20 . 'relative height' bmse001254 2 28 . 6.11 . 'relative height' bmse001254 2 29 . 3.25 . 'relative height' bmse001254 2 30 . 6.34 . 'relative height' bmse001254 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 . 1 145.0394 . . . . . . . . . . . bmse001254 2 2 . 1 145.0016 . . . . . . . . . . . bmse001254 2 3 . 1 135.6381 . . . . . . . . . . . bmse001254 2 4 . 1 135.5850 . . . . . . . . . . . bmse001254 2 5 . 1 131.6148 . . . . . . . . . . . bmse001254 2 6 . 1 131.4525 . . . . . . . . . . . bmse001254 2 7 . 1 124.9697 . . . . . . . . . . . bmse001254 2 8 . 1 124.2487 . . . . . . . . . . . bmse001254 2 9 . 1 124.2185 . . . . . . . . . . . bmse001254 2 10 . 1 124.1958 . . . . . . . . . . . bmse001254 2 11 . 1 111.7135 . . . . . . . . . . . bmse001254 2 12 . 1 111.6755 . . . . . . . . . . . bmse001254 2 13 . 1 73.5167 . . . . . . . . . . . bmse001254 2 14 . 1 73.4207 . . . . . . . . . . . bmse001254 2 15 . 1 42.3308 . . . . . . . . . . . bmse001254 2 16 . 1 42.0125 . . . . . . . . . . . bmse001254 2 17 . 1 39.6916 . . . . . . . . . . . bmse001254 2 18 . 1 31.9229 . . . . . . . . . . . bmse001254 2 19 . 1 27.8928 . . . . . . . . . . . bmse001254 2 20 . 1 27.8305 . . . . . . . . . . . bmse001254 2 21 . 1 26.6239 . . . . . . . . . . . bmse001254 2 22 . 1 26.5253 . . . . . . . . . . . bmse001254 2 23 . 1 25.7508 . . . . . . . . . . . bmse001254 2 24 . 1 25.7064 . . . . . . . . . . . bmse001254 2 25 . 1 23.3991 . . . . . . . . . . . bmse001254 2 26 . 1 22.7162 . . . . . . . . . . . bmse001254 2 27 . 1 22.5262 . . . . . . . . . . . bmse001254 2 28 . 1 17.6930 . . . . . . . . . . . bmse001254 2 29 . 1 17.6399 . . . . . . . . . . . bmse001254 2 30 . 1 16.0161 . . . . . . . . . . . bmse001254 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 . . . . 6 145.0394 1 . 1 1 1 BMET001254 C6 . . . bmse001254 2 4 1 . . . . 14 135.5850 1 . 1 1 1 BMET001254 C14 . . . bmse001254 2 6 1 . . . . 13 131.4525 1 . 1 1 1 BMET001254 C13 . . . bmse001254 2 7 1 . . . . 11 124.9697 1 . 1 1 1 BMET001254 C11 . . . bmse001254 2 10 1 . . . . 9 124.1958 1 . 1 1 1 BMET001254 C9 . . . bmse001254 2 12 1 . . . . 1 111.6755 1 . 1 1 1 BMET001254 C1 . . . bmse001254 2 13 1 . . . . 15 73.5167 1 . 1 1 1 BMET001254 C15 . . . bmse001254 2 15 1 . . . . 12 42.3308 1 . 1 1 1 BMET001254 C12 . . . bmse001254 2 17 1 . . . . 10 39.6916 1 . 1 1 1 BMET001254 C10 . . . bmse001254 2 19 1 . . . . 5 27.8928 1 . 1 1 1 BMET001254 C5 . . . bmse001254 2 21 1 . . . . 8 26.6239 1 . 1 1 1 BMET001254 C8 . . . bmse001254 2 24 1 . . . . 2 25.7064 1 . 1 1 1 BMET001254 C2 . . . bmse001254 2 26 1 . . . . 7 22.7162 1 . 1 1 1 BMET001254 C7 . . . bmse001254 2 28 1 . . . . 3 17.6930 1 . 1 1 1 BMET001254 C3 . . . bmse001254 2 30 1 . . . . 4 16.0161 1 . 1 1 1 BMET001254 C4 . . . bmse001254 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 bmse001254 _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 . . . . . . bmse001254 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 . . bmse001254 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 . . . bmse001254 3 2 . . . bmse001254 3 3 . . . bmse001254 3 4 . . . bmse001254 3 5 . . . bmse001254 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 . 8.38 . 'relative height' bmse001254 3 2 . 9.13 . 'relative height' bmse001254 3 3 . 6.68 . 'relative height' bmse001254 3 4 . 11.46 . 'relative height' bmse001254 3 5 . 15.00 . 'relative height' bmse001254 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 . 1 145.0363 . . . . . . . . . . . bmse001254 3 2 . 1 124.9680 . . . . . . . . . . . bmse001254 3 3 . 1 124.2453 . . . . . . . . . . . bmse001254 3 4 . 1 124.2240 . . . . . . . . . . . bmse001254 3 5 . 1 124.1947 . . . . . . . . . . . bmse001254 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 bmse001254 _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 . . . . . . bmse001254 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 . . bmse001254 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 . . . bmse001254 4 2 . . . bmse001254 4 3 . . . bmse001254 4 4 . . . bmse001254 4 5 . . . bmse001254 4 6 . . . bmse001254 4 7 . . . bmse001254 4 8 . . . bmse001254 4 9 . . . bmse001254 4 10 . . . bmse001254 4 11 . . . bmse001254 4 12 . . . bmse001254 4 13 . . . bmse001254 4 14 . . . bmse001254 4 15 . . . bmse001254 4 16 . . . bmse001254 4 17 . . . bmse001254 4 18 . . . bmse001254 4 19 . . . bmse001254 4 20 . . . bmse001254 4 21 . . . bmse001254 4 22 . . . bmse001254 4 23 . . . bmse001254 4 24 . . . bmse001254 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 . 5.43 . 'relative height' bmse001254 4 2 . 2.47 . 'relative height' bmse001254 4 3 . 6.21 . 'relative height' bmse001254 4 4 . 4.70 . 'relative height' bmse001254 4 5 . 7.35 . 'relative height' bmse001254 4 6 . 10.18 . 'relative height' bmse001254 4 7 . -7.68 . 'relative height' bmse001254 4 8 . -6.31 . 'relative height' bmse001254 4 9 . -3.62 . 'relative height' bmse001254 4 10 . -15.00 . 'relative height' bmse001254 4 11 . -11.24 . 'relative height' bmse001254 4 12 . -5.37 . 'relative height' bmse001254 4 13 . 14.25 . 'relative height' bmse001254 4 14 . 4.17 . 'relative height' bmse001254 4 15 . -12.70 . 'relative height' bmse001254 4 16 . -3.67 . 'relative height' bmse001254 4 17 . 7.41 . 'relative height' bmse001254 4 18 . 6.65 . 'relative height' bmse001254 4 19 . 6.95 . 'relative height' bmse001254 4 20 . -6.87 . 'relative height' bmse001254 4 21 . -9.24 . 'relative height' bmse001254 4 22 . 5.42 . 'relative height' bmse001254 4 23 . 5.50 . 'relative height' bmse001254 4 24 . 5.01 . 'relative height' bmse001254 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 . 1 145.0757 . . . . . . . . . . . bmse001254 4 2 . 1 145.0402 . . . . . . . . . . . bmse001254 4 3 . 1 125.0073 . . . . . . . . . . . bmse001254 4 4 . 1 124.2846 . . . . . . . . . . . bmse001254 4 5 . 1 124.2633 . . . . . . . . . . . bmse001254 4 6 . 1 124.2340 . . . . . . . . . . . bmse001254 4 7 . 1 111.7538 . . . . . . . . . . . bmse001254 4 8 . 1 111.7165 . . . . . . . . . . . bmse001254 4 9 . 1 42.3705 . . . . . . . . . . . bmse001254 4 10 . 1 42.0542 . . . . . . . . . . . bmse001254 4 11 . 1 39.7346 . . . . . . . . . . . bmse001254 4 12 . 1 31.9658 . . . . . . . . . . . bmse001254 4 13 . 1 27.9335 . . . . . . . . . . . bmse001254 4 14 . 1 27.8708 . . . . . . . . . . . bmse001254 4 15 . 1 26.6618 . . . . . . . . . . . bmse001254 4 16 . 1 26.5668 . . . . . . . . . . . bmse001254 4 17 . 1 25.7872 . . . . . . . . . . . bmse001254 4 18 . 1 25.7506 . . . . . . . . . . . bmse001254 4 19 . 1 23.4386 . . . . . . . . . . . bmse001254 4 20 . 1 22.7582 . . . . . . . . . . . bmse001254 4 21 . 1 22.5643 . . . . . . . . . . . bmse001254 4 22 . 1 17.7298 . . . . . . . . . . . bmse001254 4 23 . 1 17.6793 . . . . . . . . . . . bmse001254 4 24 . 1 16.0537 . . . . . . . . . . . bmse001254 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 bmse001254 _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 . . . . . . bmse001254 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001254 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 . . bmse001254 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 . . . bmse001254 5 2 . . . bmse001254 5 3 . . . bmse001254 5 4 . . . bmse001254 5 5 . . . bmse001254 5 6 . . . bmse001254 5 7 . . . bmse001254 5 8 . . . bmse001254 5 9 . . . bmse001254 5 10 . . . bmse001254 5 11 . . . bmse001254 5 12 . . . bmse001254 5 13 . . . bmse001254 5 14 . . . bmse001254 5 15 . . . bmse001254 5 16 . . . bmse001254 5 17 . . . bmse001254 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 . 39074.56 . 'relative height' bmse001254 5 2 . 75788.46 . 'relative height' bmse001254 5 3 . 129321.73 . 'relative height' bmse001254 5 4 . 125882.45 . 'relative height' bmse001254 5 5 . 182608.68 . 'relative height' bmse001254 5 6 . 122342.77 . 'relative height' bmse001254 5 7 . 118540.60 . 'relative height' bmse001254 5 8 . 249094.61 . 'relative height' bmse001254 5 9 . 244791.79 . 'relative height' bmse001254 5 10 . 219784.86 . 'relative height' bmse001254 5 11 . 327082.19 . 'relative height' bmse001254 5 12 . 212314.91 . 'relative height' bmse001254 5 13 . 758971.92 . 'relative height' bmse001254 5 14 . 259323.24 . 'relative height' bmse001254 5 15 . 611917.30 . 'relative height' bmse001254 5 16 . 276467.36 . 'relative height' bmse001254 5 17 . 349697.05 . 'relative height' bmse001254 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 . 1 144.7895 . . . . . . . . . . . bmse001254 5 1 . 2 5.9064 . . . . . . . . . . . bmse001254 5 2 . 1 125.0565 . . . . . . . . . . . bmse001254 5 2 . 2 5.1166 . . . . . . . . . . . bmse001254 5 3 . 1 124.1741 . . . . . . . . . . . bmse001254 5 3 . 2 5.1342 . . . . . . . . . . . bmse001254 5 4 . 1 124.2543 . . . . . . . . . . . bmse001254 5 4 . 2 5.0707 . . . . . . . . . . . bmse001254 5 5 . 1 111.6604 . . . . . . . . . . . bmse001254 5 5 . 2 5.0566 . . . . . . . . . . . bmse001254 5 6 . 1 111.6604 . . . . . . . . . . . bmse001254 5 6 . 2 5.2294 . . . . . . . . . . . bmse001254 5 7 . 1 111.5000 . . . . . . . . . . . bmse001254 5 7 . 2 5.1871 . . . . . . . . . . . bmse001254 5 8 . 1 41.9729 . . . . . . . . . . . bmse001254 5 8 . 2 1.5585 . . . . . . . . . . . bmse001254 5 9 . 1 39.6567 . . . . . . . . . . . bmse001254 5 9 . 2 1.9691 . . . . . . . . . . . bmse001254 5 10 . 1 31.8657 . . . . . . . . . . . bmse001254 5 10 . 2 2.0236 . . . . . . . . . . . bmse001254 5 11 . 1 26.6016 . . . . . . . . . . . bmse001254 5 11 . 2 2.0445 . . . . . . . . . . . bmse001254 5 12 . 1 22.6008 . . . . . . . . . . . bmse001254 5 12 . 2 2.0278 . . . . . . . . . . . bmse001254 5 13 . 1 25.7593 . . . . . . . . . . . bmse001254 5 13 . 2 1.6716 . . . . . . . . . . . bmse001254 5 14 . 1 23.1623 . . . . . . . . . . . bmse001254 5 14 . 2 1.6758 . . . . . . . . . . . bmse001254 5 15 . 1 27.8650 . . . . . . . . . . . bmse001254 5 15 . 2 1.2778 . . . . . . . . . . . bmse001254 5 16 . 1 15.9329 . . . . . . . . . . . bmse001254 5 16 . 2 1.5962 . . . . . . . . . . . bmse001254 5 17 . 1 17.7578 . . . . . . . . . . . bmse001254 5 17 . 2 1.6004 . . . . . . . . . . . bmse001254 5 stop_ save_