######################### # 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 bmse001326 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001326 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 . . bmse001326 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 . . . bmse001326 1 2 . . . bmse001326 1 3 . . . bmse001326 1 4 . . . bmse001326 1 5 . . . bmse001326 1 6 . . . bmse001326 1 7 . . . bmse001326 1 8 . . . bmse001326 1 9 . . . bmse001326 1 10 . . . bmse001326 1 11 . . . bmse001326 1 12 . . . bmse001326 1 13 . . . bmse001326 1 14 . . . bmse001326 1 15 . . . bmse001326 1 16 . . . bmse001326 1 17 . . . bmse001326 1 18 . . . bmse001326 1 19 . . . bmse001326 1 20 . . . bmse001326 1 21 . . . bmse001326 1 22 . . . bmse001326 1 23 . . . bmse001326 1 24 . . . bmse001326 1 25 . . . bmse001326 1 26 . . . bmse001326 1 27 . . . bmse001326 1 28 . . . bmse001326 1 29 . . . bmse001326 1 30 . . . bmse001326 1 31 . . . bmse001326 1 32 . . . bmse001326 1 33 . . . bmse001326 1 34 . . . bmse001326 1 35 . . . bmse001326 1 36 . . . bmse001326 1 37 . . . bmse001326 1 38 . . . bmse001326 1 39 . . . bmse001326 1 40 . . . bmse001326 1 41 . . . bmse001326 1 42 . . . bmse001326 1 43 . . . bmse001326 1 44 . . . bmse001326 1 45 . . . bmse001326 1 46 . . . bmse001326 1 47 . . . bmse001326 1 48 . . . bmse001326 1 49 . . . bmse001326 1 50 . . . bmse001326 1 51 . . . bmse001326 1 52 . . . bmse001326 1 53 . . . bmse001326 1 54 . . . bmse001326 1 55 . . . bmse001326 1 56 . . . bmse001326 1 57 . . . bmse001326 1 58 . . . bmse001326 1 59 . . . bmse001326 1 60 . . . bmse001326 1 61 . . . bmse001326 1 62 . . . bmse001326 1 63 . . . bmse001326 1 64 . . . bmse001326 1 65 . . . bmse001326 1 66 . . . bmse001326 1 67 . . . bmse001326 1 68 . . . bmse001326 1 69 . . . bmse001326 1 70 . . . bmse001326 1 71 . . . bmse001326 1 72 . . . bmse001326 1 73 . . . bmse001326 1 74 . . . bmse001326 1 75 . . . bmse001326 1 76 . . . bmse001326 1 77 . . . bmse001326 1 78 . . . bmse001326 1 79 . . . bmse001326 1 80 . . . bmse001326 1 81 . . . bmse001326 1 82 . . . bmse001326 1 83 . . . bmse001326 1 84 . . . bmse001326 1 85 . . . bmse001326 1 86 . . . bmse001326 1 87 . . . bmse001326 1 88 . . . bmse001326 1 89 . . . bmse001326 1 90 . . . bmse001326 1 91 . . . bmse001326 1 92 . . . bmse001326 1 93 . . . bmse001326 1 94 . . . bmse001326 1 95 . . . bmse001326 1 96 . . . bmse001326 1 97 . . . bmse001326 1 98 . . . bmse001326 1 99 . . . bmse001326 1 100 . . . bmse001326 1 101 . . . bmse001326 1 102 . . . bmse001326 1 103 . . . bmse001326 1 104 . . . bmse001326 1 105 . . . bmse001326 1 106 . . . bmse001326 1 107 . . . bmse001326 1 108 . . . bmse001326 1 109 . . . bmse001326 1 110 . . . bmse001326 1 111 . . . bmse001326 1 112 . . . bmse001326 1 113 . . . bmse001326 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 . 64.72984 . 'relative height' bmse001326 1 2 . 36.94745 . 'relative height' bmse001326 1 3 . 37.31446 . 'relative height' bmse001326 1 4 . 127.8547 . 'relative height' bmse001326 1 5 . 11609.23 . 'relative height' bmse001326 1 6 . 94.93093 . 'relative height' bmse001326 1 7 . 6199.681 . 'relative height' bmse001326 1 8 . 6089.634 . 'relative height' bmse001326 1 9 . 51.29328 . 'relative height' bmse001326 1 10 . 20.3065 . 'relative height' bmse001326 1 11 . 66.22059 . 'relative height' bmse001326 1 12 . 45.89108 . 'relative height' bmse001326 1 13 . 51.29541 . 'relative height' bmse001326 1 14 . 7133.646 . 'relative height' bmse001326 1 15 . 7443.188 . 'relative height' bmse001326 1 16 . 11445.73 . 'relative height' bmse001326 1 17 . 11879.32 . 'relative height' bmse001326 1 18 . 49.38841 . 'relative height' bmse001326 1 19 . 45.86809 . 'relative height' bmse001326 1 20 . 26.20757 . 'relative height' bmse001326 1 21 . 30.00721 . 'relative height' bmse001326 1 22 . 74.18012 . 'relative height' bmse001326 1 23 . 71.60426 . 'relative height' bmse001326 1 24 . 1100.693 . 'relative height' bmse001326 1 25 . 3640.2 . 'relative height' bmse001326 1 26 . 4495.234 . 'relative height' bmse001326 1 27 . 5437.174 . 'relative height' bmse001326 1 28 . 4767.793 . 'relative height' bmse001326 1 29 . 1393.684 . 'relative height' bmse001326 1 30 . 67.2818 . 'relative height' bmse001326 1 31 . 74.26545 . 'relative height' bmse001326 1 32 . 118.3036 . 'relative height' bmse001326 1 33 . 104.6908 . 'relative height' bmse001326 1 34 . 109.9919 . 'relative height' bmse001326 1 35 . 3843.255 . 'relative height' bmse001326 1 36 . 4107.566 . 'relative height' bmse001326 1 37 . 5359.884 . 'relative height' bmse001326 1 38 . 2016.922 . 'relative height' bmse001326 1 39 . 4570.295 . 'relative height' bmse001326 1 40 . 4858.113 . 'relative height' bmse001326 1 41 . 11889.55 . 'relative height' bmse001326 1 42 . 22196.89 . 'relative height' bmse001326 1 43 . 16348.89 . 'relative height' bmse001326 1 44 . 9747.38 . 'relative height' bmse001326 1 45 . 6855.898 . 'relative height' bmse001326 1 46 . 17320.9 . 'relative height' bmse001326 1 47 . 25299.22 . 'relative height' bmse001326 1 48 . 32470.69 . 'relative height' bmse001326 1 49 . 17314.8 . 'relative height' bmse001326 1 50 . 5830.529 . 'relative height' bmse001326 1 51 . 4247.348 . 'relative height' bmse001326 1 52 . 13443.78 . 'relative height' bmse001326 1 53 . 12075.59 . 'relative height' bmse001326 1 54 . 6037.77 . 'relative height' bmse001326 1 55 . 9101.315 . 'relative height' bmse001326 1 56 . 7816.113 . 'relative height' bmse001326 1 57 . 7118.162 . 'relative height' bmse001326 1 58 . 6442.068 . 'relative height' bmse001326 1 59 . 7367.921 . 'relative height' bmse001326 1 60 . 7565.71 . 'relative height' bmse001326 1 61 . 12306.08 . 'relative height' bmse001326 1 62 . 9843.859 . 'relative height' bmse001326 1 63 . 6620.712 . 'relative height' bmse001326 1 64 . 5952.625 . 'relative height' bmse001326 1 65 . 5728.984 . 'relative height' bmse001326 1 66 . 5888.974 . 'relative height' bmse001326 1 67 . 4731.411 . 'relative height' bmse001326 1 68 . 10130.95 . 'relative height' bmse001326 1 69 . 4235.21 . 'relative height' bmse001326 1 70 . 4404.382 . 'relative height' bmse001326 1 71 . 47.41635 . 'relative height' bmse001326 1 72 . 62.53908 . 'relative height' bmse001326 1 73 . 2591.53 . 'relative height' bmse001326 1 74 . 2685.05 . 'relative height' bmse001326 1 75 . 2761.562 . 'relative height' bmse001326 1 76 . 2525.178 . 'relative height' bmse001326 1 77 . 2478.277 . 'relative height' bmse001326 1 78 . 2456.805 . 'relative height' bmse001326 1 79 . 2186.068 . 'relative height' bmse001326 1 80 . 72.38832 . 'relative height' bmse001326 1 81 . 106.5292 . 'relative height' bmse001326 1 82 . 1204.874 . 'relative height' bmse001326 1 83 . 4813.911 . 'relative height' bmse001326 1 84 . 5697.369 . 'relative height' bmse001326 1 85 . 4813.614 . 'relative height' bmse001326 1 86 . 4081.78 . 'relative height' bmse001326 1 87 . -19.24934 . 'relative height' bmse001326 1 88 . 21.29574 . 'relative height' bmse001326 1 89 . -19.40203 . 'relative height' bmse001326 1 90 . 300.7342 . 'relative height' bmse001326 1 91 . 326.9481 . 'relative height' bmse001326 1 92 . 321.5749 . 'relative height' bmse001326 1 93 . 75.8752 . 'relative height' bmse001326 1 94 . 79.67325 . 'relative height' bmse001326 1 95 . 137.0382 . 'relative height' bmse001326 1 96 . 119.3073 . 'relative height' bmse001326 1 97 . 236.2974 . 'relative height' bmse001326 1 98 . 126.5648 . 'relative height' bmse001326 1 99 . 131.8078 . 'relative height' bmse001326 1 100 . 83.11824 . 'relative height' bmse001326 1 101 . 79.28829 . 'relative height' bmse001326 1 102 . 20.20931 . 'relative height' bmse001326 1 103 . 148.6586 . 'relative height' bmse001326 1 104 . 146.8692 . 'relative height' bmse001326 1 105 . 26307.01 . 'relative height' bmse001326 1 106 . 25317.9 . 'relative height' bmse001326 1 107 . 38.34523 . 'relative height' bmse001326 1 108 . 285.7227 . 'relative height' bmse001326 1 109 . 126.8749 . 'relative height' bmse001326 1 110 . 19.73551 . 'relative height' bmse001326 1 111 . 291.6723 . 'relative height' bmse001326 1 112 . 236.7735 . 'relative height' bmse001326 1 113 . 275.0241 . 'relative height' bmse001326 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 5.338916 . . . . . . . . . . . bmse001326 1 2 . 1 5.256776 . . . . . . . . . . . bmse001326 1 3 . 1 5.249848 . . . . . . . . . . . bmse001326 1 4 . 1 5.192676 . . . . . . . . . . . bmse001326 1 5 . 1 5.168469 . . . . . . . . . . . bmse001326 1 6 . 1 5.140816 . . . . . . . . . . . bmse001326 1 7 . 1 5.089595 . . . . . . . . . . . bmse001326 1 8 . 1 5.082092 . . . . . . . . . . . bmse001326 1 9 . 1 4.994159 . . . . . . . . . . . bmse001326 1 10 . 1 4.917246 . . . . . . . . . . . bmse001326 1 11 . 1 4.702123 . . . . . . . . . . . bmse001326 1 12 . 1 4.552201 . . . . . . . . . . . bmse001326 1 13 . 1 4.536004 . . . . . . . . . . . bmse001326 1 14 . 1 4.503193 . . . . . . . . . . . bmse001326 1 15 . 1 4.487246 . . . . . . . . . . . bmse001326 1 16 . 1 4.391079 . . . . . . . . . . . bmse001326 1 17 . 1 4.37557 . . . . . . . . . . . bmse001326 1 18 . 1 4.340257 . . . . . . . . . . . bmse001326 1 19 . 1 4.323803 . . . . . . . . . . . bmse001326 1 20 . 1 4.30086 . . . . . . . . . . . bmse001326 1 21 . 1 4.263786 . . . . . . . . . . . bmse001326 1 22 . 1 4.224853 . . . . . . . . . . . bmse001326 1 23 . 1 4.209775 . . . . . . . . . . . bmse001326 1 24 . 1 4.135015 . . . . . . . . . . . bmse001326 1 25 . 1 4.121911 . . . . . . . . . . . bmse001326 1 26 . 1 4.107958 . . . . . . . . . . . bmse001326 1 27 . 1 4.092843 . . . . . . . . . . . bmse001326 1 28 . 1 4.07917 . . . . . . . . . . . bmse001326 1 29 . 1 4.065871 . . . . . . . . . . . bmse001326 1 30 . 1 3.96076 . . . . . . . . . . . bmse001326 1 31 . 1 3.933265 . . . . . . . . . . . bmse001326 1 32 . 1 3.892604 . . . . . . . . . . . bmse001326 1 33 . 1 3.883415 . . . . . . . . . . . bmse001326 1 34 . 1 3.857084 . . . . . . . . . . . bmse001326 1 35 . 1 3.819477 . . . . . . . . . . . bmse001326 1 36 . 1 3.816474 . . . . . . . . . . . bmse001326 1 37 . 1 3.795557 . . . . . . . . . . . bmse001326 1 38 . 1 3.778534 . . . . . . . . . . . bmse001326 1 39 . 1 3.766094 . . . . . . . . . . . bmse001326 1 40 . 1 3.762048 . . . . . . . . . . . bmse001326 1 41 . 1 3.754886 . . . . . . . . . . . bmse001326 1 42 . 1 3.748109 . . . . . . . . . . . bmse001326 1 43 . 1 3.742132 . . . . . . . . . . . bmse001326 1 44 . 1 3.723218 . . . . . . . . . . . bmse001326 1 45 . 1 3.716474 . . . . . . . . . . . bmse001326 1 46 . 1 3.670717 . . . . . . . . . . . bmse001326 1 47 . 1 3.655611 . . . . . . . . . . . bmse001326 1 48 . 1 3.648596 . . . . . . . . . . . bmse001326 1 49 . 1 3.639935 . . . . . . . . . . . bmse001326 1 50 . 1 3.630697 . . . . . . . . . . . bmse001326 1 51 . 1 3.618388 . . . . . . . . . . . bmse001326 1 52 . 1 3.607559 . . . . . . . . . . . bmse001326 1 53 . 1 3.600934 . . . . . . . . . . . bmse001326 1 54 . 1 3.592071 . . . . . . . . . . . bmse001326 1 55 . 1 3.587303 . . . . . . . . . . . bmse001326 1 56 . 1 3.576396 . . . . . . . . . . . bmse001326 1 57 . 1 3.573877 . . . . . . . . . . . bmse001326 1 58 . 1 3.56864 . . . . . . . . . . . bmse001326 1 59 . 1 3.558963 . . . . . . . . . . . bmse001326 1 60 . 1 3.553993 . . . . . . . . . . . bmse001326 1 61 . 1 3.540131 . . . . . . . . . . . bmse001326 1 62 . 1 3.523991 . . . . . . . . . . . bmse001326 1 63 . 1 3.505676 . . . . . . . . . . . bmse001326 1 64 . 1 3.460577 . . . . . . . . . . . bmse001326 1 65 . 1 3.459107 . . . . . . . . . . . bmse001326 1 66 . 1 3.457952 . . . . . . . . . . . bmse001326 1 67 . 1 3.453464 . . . . . . . . . . . bmse001326 1 68 . 1 3.439719 . . . . . . . . . . . bmse001326 1 69 . 1 3.433909 . . . . . . . . . . . bmse001326 1 70 . 1 3.420671 . . . . . . . . . . . bmse001326 1 71 . 1 3.391146 . . . . . . . . . . . bmse001326 1 72 . 1 3.373767 . . . . . . . . . . . bmse001326 1 73 . 1 3.352569 . . . . . . . . . . . bmse001326 1 74 . 1 3.349869 . . . . . . . . . . . bmse001326 1 75 . 1 3.341584 . . . . . . . . . . . bmse001326 1 76 . 1 3.338387 . . . . . . . . . . . bmse001326 1 77 . 1 3.333139 . . . . . . . . . . . bmse001326 1 78 . 1 3.330057 . . . . . . . . . . . bmse001326 1 79 . 1 3.321803 . . . . . . . . . . . bmse001326 1 80 . 1 3.295473 . . . . . . . . . . . bmse001326 1 81 . 1 3.269948 . . . . . . . . . . . bmse001326 1 82 . 1 3.202751 . . . . . . . . . . . bmse001326 1 83 . 1 3.171155 . . . . . . . . . . . bmse001326 1 84 . 1 3.154937 . . . . . . . . . . . bmse001326 1 85 . 1 3.152247 . . . . . . . . . . . bmse001326 1 86 . 1 3.136113 . . . . . . . . . . . bmse001326 1 87 . 1 3.083728 . . . . . . . . . . . bmse001326 1 88 . 1 3.007316 . . . . . . . . . . . bmse001326 1 89 . 1 2.960271 . . . . . . . . . . . bmse001326 1 90 . 1 2.787356 . . . . . . . . . . . bmse001326 1 91 . 1 2.771882 . . . . . . . . . . . bmse001326 1 92 . 1 2.755746 . . . . . . . . . . . bmse001326 1 93 . 1 1.651671 . . . . . . . . . . . bmse001326 1 94 . 1 1.64129 . . . . . . . . . . . bmse001326 1 95 . 1 1.635457 . . . . . . . . . . . bmse001326 1 96 . 1 1.628505 . . . . . . . . . . . bmse001326 1 97 . 1 1.619236 . . . . . . . . . . . bmse001326 1 98 . 1 1.610012 . . . . . . . . . . . bmse001326 1 99 . 1 1.602628 . . . . . . . . . . . bmse001326 1 100 . 1 1.596773 . . . . . . . . . . . bmse001326 1 101 . 1 1.586052 . . . . . . . . . . . bmse001326 1 102 . 1 1.320483 . . . . . . . . . . . bmse001326 1 103 . 1 1.213604 . . . . . . . . . . . bmse001326 1 104 . 1 1.202484 . . . . . . . . . . . bmse001326 1 105 . 1 1.087761 . . . . . . . . . . . bmse001326 1 106 . 1 1.074698 . . . . . . . . . . . bmse001326 1 107 . 1 0.985362 . . . . . . . . . . . bmse001326 1 108 . 1 0.956015 . . . . . . . . . . . bmse001326 1 109 . 1 0.945791 . . . . . . . . . . . bmse001326 1 110 . 1 0.752421 . . . . . . . . . . . bmse001326 1 111 . 1 0.50573 . . . . . . . . . . . bmse001326 1 112 . 1 0.488775 . . . . . . . . . . . bmse001326 1 113 . 1 0.471734 . . . . . . . . . . . bmse001326 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 16 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001326 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001326 10 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001326 10 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 10 2 . . . bmse001326 10 3 . . . bmse001326 10 4 . . . bmse001326 10 5 . . . bmse001326 10 6 . . . bmse001326 10 7 . . . bmse001326 10 8 . . . bmse001326 10 9 . . . bmse001326 10 10 . . . bmse001326 10 11 . . . bmse001326 10 12 . . . bmse001326 10 13 . . . bmse001326 10 14 . . . bmse001326 10 15 . . . bmse001326 10 16 . . . bmse001326 10 17 . . . bmse001326 10 18 . . . bmse001326 10 19 . . . bmse001326 10 20 . . . bmse001326 10 21 . . . bmse001326 10 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 99080.4892578125 . 'relative height' bmse001326 10 2 . 124988.1552734375 . 'relative height' bmse001326 10 3 . 16815.205078125 . 'relative height' bmse001326 10 4 . 108993.8828125 . 'relative height' bmse001326 10 5 . 99046.0869140625 . 'relative height' bmse001326 10 6 . 133032.1015625 . 'relative height' bmse001326 10 7 . 115062.8388671875 . 'relative height' bmse001326 10 8 . 60474.7001953125 . 'relative height' bmse001326 10 9 . 108480.103515625 . 'relative height' bmse001326 10 10 . 149041.75390625 . 'relative height' bmse001326 10 11 . 71851.2509765625 . 'relative height' bmse001326 10 12 . 102810.794921875 . 'relative height' bmse001326 10 13 . 117163.7705078125 . 'relative height' bmse001326 10 14 . 116762.0166015625 . 'relative height' bmse001326 10 15 . 125566.341796875 . 'relative height' bmse001326 10 16 . 114592.43359375 . 'relative height' bmse001326 10 17 . 102203.18359375 . 'relative height' bmse001326 10 18 . 108049.7529296875 . 'relative height' bmse001326 10 19 . 101224.916015625 . 'relative height' bmse001326 10 20 . 95762.8837890625 . 'relative height' bmse001326 10 21 . 300888.5068359375 . 'relative height' bmse001326 10 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 101.0607417447216 . . . . . . . . . . . bmse001326 10 1 . 2 4.298710034653298 . . . . . . . . . . . bmse001326 10 2 . 1 100.34280082969433 . . . . . . . . . . . bmse001326 10 2 . 2 5.008497040375121 . . . . . . . . . . . bmse001326 10 3 . 1 96.54193716190288 . . . . . . . . . . . bmse001326 10 3 . 2 4.308707034733887 . . . . . . . . . . . bmse001326 10 4 . 1 92.02313257908415 . . . . . . . . . . . bmse001326 10 4 . 2 4.893531539448347 . . . . . . . . . . . bmse001326 10 5 . 1 78.03887028812925 . . . . . . . . . . . bmse001326 10 5 . 2 3.3952140342192383 . . . . . . . . . . . bmse001326 10 6 . 1 77.0031852146305 . . . . . . . . . . . bmse001326 10 6 . 2 3.533597165471776 . . . . . . . . . . . bmse001326 10 7 . 1 75.24252058968267 . . . . . . . . . . . bmse001326 10 7 . 2 3.437050794830471 . . . . . . . . . . . bmse001326 10 8 . 1 73.58542447208471 . . . . . . . . . . . bmse001326 10 8 . 2 3.549688227245327 . . . . . . . . . . . bmse001326 10 9 . 1 72.29081813021129 . . . . . . . . . . . bmse001326 10 9 . 2 3.1602845323253956 . . . . . . . . . . . bmse001326 10 10 . 1 71.56583857876218 . . . . . . . . . . . bmse001326 10 10 . 2 3.4434872195398913 . . . . . . . . . . . bmse001326 10 11 . 1 70.94442753466295 . . . . . . . . . . . bmse001326 10 11 . 2 3.5368153778264864 . . . . . . . . . . . bmse001326 10 12 . 1 69.85695820748928 . . . . . . . . . . . bmse001326 10 12 . 2 3.6462345978866324 . . . . . . . . . . . bmse001326 10 13 . 1 69.49446843176473 . . . . . . . . . . . bmse001326 10 13 . 2 3.5368153778264864 . . . . . . . . . . . bmse001326 10 14 . 1 68.71770462664068 . . . . . . . . . . . bmse001326 10 14 . 2 3.5432518025359068 . . . . . . . . . . . bmse001326 10 15 . 1 68.14807783621637 . . . . . . . . . . . bmse001326 10 15 . 2 3.639798173177212 . . . . . . . . . . . bmse001326 10 16 . 1 66.3356289575936 . . . . . . . . . . . bmse001326 10 16 . 2 4.0066743816141726 . . . . . . . . . . . bmse001326 10 17 . 1 60.20782560605949 . . . . . . . . . . . bmse001326 10 17 . 2 3.473600492287538 . . . . . . . . . . . bmse001326 10 18 . 1 59.675884738466685 . . . . . . . . . . . bmse001326 10 18 . 2 3.646631650060267 . . . . . . . . . . . bmse001326 10 19 . 1 59.85319836099762 . . . . . . . . . . . bmse001326 10 19 . 2 3.5352428422440725 . . . . . . . . . . . bmse001326 10 20 . 1 59.62663095443031 . . . . . . . . . . . bmse001326 10 20 . 2 3.563360405382141 . . . . . . . . . . . bmse001326 10 21 . 1 16.49303341559505 . . . . . . . . . . . bmse001326 10 21 . 2 1.0353057617705934 . . . . . . . . . . . bmse001326 10 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001326 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 . . bmse001326 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 . . . bmse001326 2 2 . . . bmse001326 2 3 . . . bmse001326 2 4 . . . bmse001326 2 5 . . . bmse001326 2 6 . . . bmse001326 2 7 . . . bmse001326 2 8 . . . bmse001326 2 9 . . . bmse001326 2 10 . . . bmse001326 2 11 . . . bmse001326 2 12 . . . bmse001326 2 13 . . . bmse001326 2 14 . . . bmse001326 2 15 . . . bmse001326 2 16 . . . bmse001326 2 17 . . . bmse001326 2 18 . . . bmse001326 2 19 . . . bmse001326 2 20 . . . bmse001326 2 21 . . . bmse001326 2 22 . . . bmse001326 2 23 . . . bmse001326 2 24 . . . bmse001326 2 25 . . . bmse001326 2 26 . . . bmse001326 2 27 . . . bmse001326 2 28 . . . bmse001326 2 29 . . . bmse001326 2 30 . . . bmse001326 2 31 . . . bmse001326 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 . 9.024098 . 'relative height' bmse001326 2 2 . 6.323073 . 'relative height' bmse001326 2 3 . 11.1136 . 'relative height' bmse001326 2 4 . 8.755828 . 'relative height' bmse001326 2 5 . 5.711813 . 'relative height' bmse001326 2 6 . 7.251841 . 'relative height' bmse001326 2 7 . 9.174994 . 'relative height' bmse001326 2 8 . 5.493085 . 'relative height' bmse001326 2 9 . 8.011449 . 'relative height' bmse001326 2 10 . 8.799195 . 'relative height' bmse001326 2 11 . 15.0 . 'relative height' bmse001326 2 12 . 8.341885 . 'relative height' bmse001326 2 13 . 8.876329 . 'relative height' bmse001326 2 14 . 13.02221 . 'relative height' bmse001326 2 15 . 14.8034 . 'relative height' bmse001326 2 16 . 5.545872 . 'relative height' bmse001326 2 17 . 5.966923 . 'relative height' bmse001326 2 18 . 5.727442 . 'relative height' bmse001326 2 19 . 6.479233 . 'relative height' bmse001326 2 20 . 8.580408 . 'relative height' bmse001326 2 21 . 6.166653 . 'relative height' bmse001326 2 22 . 8.994882 . 'relative height' bmse001326 2 23 . 14.14178 . 'relative height' bmse001326 2 24 . 6.229613 . 'relative height' bmse001326 2 25 . 8.938083 . 'relative height' bmse001326 2 26 . 6.336327 . 'relative height' bmse001326 2 27 . 8.375065 . 'relative height' bmse001326 2 28 . 6.374289 . 'relative height' bmse001326 2 29 . 4.331111 . 'relative height' bmse001326 2 30 . 10.74264 . 'relative height' bmse001326 2 31 . 7.635466 . 'relative height' bmse001326 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 . 1 102.987732 . . . . . . . . . . . bmse001326 2 2 . 1 102.943642 . . . . . . . . . . . bmse001326 2 3 . 1 102.056801 . . . . . . . . . . . bmse001326 2 4 . 1 98.632133 . . . . . . . . . . . bmse001326 2 5 . 1 94.542908 . . . . . . . . . . . bmse001326 2 6 . 1 78.994972 . . . . . . . . . . . bmse001326 2 7 . 1 78.97934 . . . . . . . . . . . bmse001326 2 8 . 1 78.612305 . . . . . . . . . . . bmse001326 2 9 . 1 78.490631 . . . . . . . . . . . bmse001326 2 10 . 1 78.048775 . . . . . . . . . . . bmse001326 2 11 . 1 77.957634 . . . . . . . . . . . bmse001326 2 12 . 1 77.034241 . . . . . . . . . . . bmse001326 2 13 . 1 76.642502 . . . . . . . . . . . bmse001326 2 14 . 1 76.313873 . . . . . . . . . . . bmse001326 2 15 . 1 74.395775 . . . . . . . . . . . bmse001326 2 16 . 1 74.045578 . . . . . . . . . . . bmse001326 2 17 . 1 73.993843 . . . . . . . . . . . bmse001326 2 18 . 1 73.108307 . . . . . . . . . . . bmse001326 2 19 . 1 72.35598 . . . . . . . . . . . bmse001326 2 20 . 1 72.322517 . . . . . . . . . . . bmse001326 2 21 . 1 71.891373 . . . . . . . . . . . bmse001326 2 22 . 1 71.863426 . . . . . . . . . . . bmse001326 2 23 . 1 70.868202 . . . . . . . . . . . bmse001326 2 24 . 1 69.670952 . . . . . . . . . . . bmse001326 2 25 . 1 69.640526 . . . . . . . . . . . bmse001326 2 26 . 1 63.864902 . . . . . . . . . . . bmse001326 2 27 . 1 63.841904 . . . . . . . . . . . bmse001326 2 28 . 1 62.880188 . . . . . . . . . . . bmse001326 2 29 . 1 62.751389 . . . . . . . . . . . bmse001326 2 30 . 1 18.00979 . . . . . . . . . . . bmse001326 2 31 . 1 17.97941 . . . . . . . . . . . bmse001326 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 . . . . 18 102.987732 1 . 1 1 1 BMET001326 C18 . . . bmse001326 2 2 1 . . . . 18 102.943642 1 . 1 1 1 BMET001326 C18 . . . bmse001326 2 3 1 . . . . 17 102.056801 1 . 1 1 1 BMET001326 C17 . . . bmse001326 2 4 1 . . . . 2 98.632133 1 . 1 1 1 BMET001326 C2 . . . bmse001326 2 5 1 . . . . 2 94.542908 1 . 1 1 1 BMET001326 C2 . . . bmse001326 2 30 1 . . . . 1 18.00979 1 . 1 1 1 BMET001326 C1 . . . bmse001326 2 31 1 . . . . 1 17.97941 1 . 1 1 1 BMET001326 C1 . . . bmse001326 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 bmse001326 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001326 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 . . bmse001326 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 . . . bmse001326 3 2 . . . bmse001326 3 3 . . . bmse001326 3 4 . . . bmse001326 3 5 . . . bmse001326 3 6 . . . bmse001326 3 7 . . . bmse001326 3 8 . . . bmse001326 3 9 . . . bmse001326 3 10 . . . bmse001326 3 11 . . . bmse001326 3 12 . . . bmse001326 3 13 . . . bmse001326 3 14 . . . bmse001326 3 15 . . . bmse001326 3 16 . . . bmse001326 3 17 . . . bmse001326 3 18 . . . bmse001326 3 19 . . . bmse001326 3 20 . . . bmse001326 3 21 . . . bmse001326 3 22 . . . bmse001326 3 23 . . . bmse001326 3 24 . . . bmse001326 3 25 . . . bmse001326 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 . 8.781206 . 'relative height' bmse001326 3 2 . 5.725784 . 'relative height' bmse001326 3 3 . 10.1386 . 'relative height' bmse001326 3 4 . 8.431675 . 'relative height' bmse001326 3 5 . 5.037091 . 'relative height' bmse001326 3 6 . 6.81597 . 'relative height' bmse001326 3 7 . 8.522742 . 'relative height' bmse001326 3 8 . 5.196885 . 'relative height' bmse001326 3 9 . 8.120938 . 'relative height' bmse001326 3 10 . 8.931008 . 'relative height' bmse001326 3 11 . 13.36215 . 'relative height' bmse001326 3 12 . 7.993805 . 'relative height' bmse001326 3 13 . 8.93062 . 'relative height' bmse001326 3 14 . 13.26864 . 'relative height' bmse001326 3 15 . 15.0 . 'relative height' bmse001326 3 16 . 5.501234 . 'relative height' bmse001326 3 17 . 5.854813 . 'relative height' bmse001326 3 18 . 5.32609 . 'relative height' bmse001326 3 19 . 6.090813 . 'relative height' bmse001326 3 20 . 8.125536 . 'relative height' bmse001326 3 21 . 6.616838 . 'relative height' bmse001326 3 22 . 9.265048 . 'relative height' bmse001326 3 23 . 13.51484 . 'relative height' bmse001326 3 24 . 5.964162 . 'relative height' bmse001326 3 25 . 7.905458 . 'relative height' bmse001326 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 . 1 102.984695 . . . . . . . . . . . bmse001326 3 2 . 1 102.94104 . . . . . . . . . . . bmse001326 3 3 . 1 102.05407 . . . . . . . . . . . bmse001326 3 4 . 1 98.629044 . . . . . . . . . . . bmse001326 3 5 . 1 94.540146 . . . . . . . . . . . bmse001326 3 6 . 1 78.992409 . . . . . . . . . . . bmse001326 3 7 . 1 78.975876 . . . . . . . . . . . bmse001326 3 8 . 1 78.608269 . . . . . . . . . . . bmse001326 3 9 . 1 78.486549 . . . . . . . . . . . bmse001326 3 10 . 1 78.047104 . . . . . . . . . . . bmse001326 3 11 . 1 77.956345 . . . . . . . . . . . bmse001326 3 12 . 1 77.033241 . . . . . . . . . . . bmse001326 3 13 . 1 76.638397 . . . . . . . . . . . bmse001326 3 14 . 1 76.311554 . . . . . . . . . . . bmse001326 3 15 . 1 74.391922 . . . . . . . . . . . bmse001326 3 16 . 1 74.043175 . . . . . . . . . . . bmse001326 3 17 . 1 73.990898 . . . . . . . . . . . bmse001326 3 18 . 1 73.105591 . . . . . . . . . . . bmse001326 3 19 . 1 72.352196 . . . . . . . . . . . bmse001326 3 20 . 1 72.320061 . . . . . . . . . . . bmse001326 3 21 . 1 71.888611 . . . . . . . . . . . bmse001326 3 22 . 1 71.860596 . . . . . . . . . . . bmse001326 3 23 . 1 70.863983 . . . . . . . . . . . bmse001326 3 24 . 1 69.669533 . . . . . . . . . . . bmse001326 3 25 . 1 69.638397 . . . . . . . . . . . bmse001326 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 bmse001326 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001326 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 . . bmse001326 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 . . . bmse001326 4 2 . . . bmse001326 4 3 . . . bmse001326 4 4 . . . bmse001326 4 5 . . . bmse001326 4 6 . . . bmse001326 4 7 . . . bmse001326 4 8 . . . bmse001326 4 9 . . . bmse001326 4 10 . . . bmse001326 4 11 . . . bmse001326 4 12 . . . bmse001326 4 13 . . . bmse001326 4 14 . . . bmse001326 4 15 . . . bmse001326 4 16 . . . bmse001326 4 17 . . . bmse001326 4 18 . . . bmse001326 4 19 . . . bmse001326 4 20 . . . bmse001326 4 21 . . . bmse001326 4 22 . . . bmse001326 4 23 . . . bmse001326 4 24 . . . bmse001326 4 25 . . . bmse001326 4 26 . . . bmse001326 4 27 . . . bmse001326 4 28 . . . bmse001326 4 29 . . . bmse001326 4 30 . . . bmse001326 4 31 . . . bmse001326 4 32 . . . bmse001326 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 . 9.268899 . 'relative height' bmse001326 4 2 . 5.695874 . 'relative height' bmse001326 4 3 . 6.889946 . 'relative height' bmse001326 4 4 . 9.716166 . 'relative height' bmse001326 4 5 . 9.391741 . 'relative height' bmse001326 4 6 . 4.982859 . 'relative height' bmse001326 4 7 . 5.873419 . 'relative height' bmse001326 4 8 . 7.698837 . 'relative height' bmse001326 4 9 . 5.086196 . 'relative height' bmse001326 4 10 . 8.865003 . 'relative height' bmse001326 4 11 . 9.60959 . 'relative height' bmse001326 4 12 . 12.46745 . 'relative height' bmse001326 4 13 . 7.747041 . 'relative height' bmse001326 4 14 . 9.742785 . 'relative height' bmse001326 4 15 . 12.92976 . 'relative height' bmse001326 4 16 . 15.0 . 'relative height' bmse001326 4 17 . 6.154059 . 'relative height' bmse001326 4 18 . 5.878761 . 'relative height' bmse001326 4 19 . 5.299422 . 'relative height' bmse001326 4 20 . 6.303103 . 'relative height' bmse001326 4 21 . 7.038449 . 'relative height' bmse001326 4 22 . 6.52364 . 'relative height' bmse001326 4 23 . 10.06995 . 'relative height' bmse001326 4 24 . 14.18429 . 'relative height' bmse001326 4 25 . 5.570683 . 'relative height' bmse001326 4 26 . 6.907466 . 'relative height' bmse001326 4 27 . -6.248341 . 'relative height' bmse001326 4 28 . -10.42792 . 'relative height' bmse001326 4 29 . -7.416721 . 'relative height' bmse001326 4 30 . -5.485914 . 'relative height' bmse001326 4 31 . 13.49841 . 'relative height' bmse001326 4 32 . 6.692023 . 'relative height' bmse001326 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 . 1 102.980667 . . . . . . . . . . . bmse001326 4 2 . 1 102.936897 . . . . . . . . . . . bmse001326 4 3 . 1 102.061584 . . . . . . . . . . . bmse001326 4 4 . 1 102.048981 . . . . . . . . . . . bmse001326 4 5 . 1 98.624031 . . . . . . . . . . . bmse001326 4 6 . 1 94.534912 . . . . . . . . . . . bmse001326 4 7 . 1 78.989502 . . . . . . . . . . . bmse001326 4 8 . 1 78.96962 . . . . . . . . . . . bmse001326 4 9 . 1 78.604675 . . . . . . . . . . . bmse001326 4 10 . 1 78.482742 . . . . . . . . . . . bmse001326 4 11 . 1 78.042549 . . . . . . . . . . . bmse001326 4 12 . 1 77.951401 . . . . . . . . . . . bmse001326 4 13 . 1 77.029526 . . . . . . . . . . . bmse001326 4 14 . 1 76.633659 . . . . . . . . . . . bmse001326 4 15 . 1 76.307549 . . . . . . . . . . . bmse001326 4 16 . 1 74.386917 . . . . . . . . . . . bmse001326 4 17 . 1 74.038872 . . . . . . . . . . . bmse001326 4 18 . 1 73.987213 . . . . . . . . . . . bmse001326 4 19 . 1 73.100708 . . . . . . . . . . . bmse001326 4 20 . 1 72.348122 . . . . . . . . . . . bmse001326 4 21 . 1 72.315689 . . . . . . . . . . . bmse001326 4 22 . 1 71.885002 . . . . . . . . . . . bmse001326 4 23 . 1 71.856407 . . . . . . . . . . . bmse001326 4 24 . 1 70.859543 . . . . . . . . . . . bmse001326 4 25 . 1 69.666122 . . . . . . . . . . . bmse001326 4 26 . 1 69.633537 . . . . . . . . . . . bmse001326 4 27 . 1 63.861214 . . . . . . . . . . . bmse001326 4 28 . 1 63.834934 . . . . . . . . . . . bmse001326 4 29 . 1 62.873383 . . . . . . . . . . . bmse001326 4 30 . 1 62.74408 . . . . . . . . . . . bmse001326 4 31 . 1 18.003897 . . . . . . . . . . . bmse001326 4 32 . 1 17.973001 . . . . . . . . . . . bmse001326 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 bmse001326 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001326 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001326 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 . . bmse001326 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 . . . bmse001326 5 2 . . . bmse001326 5 3 . . . bmse001326 5 4 . . . bmse001326 5 5 . . . bmse001326 5 6 . . . bmse001326 5 7 . . . bmse001326 5 8 . . . bmse001326 5 9 . . . bmse001326 5 10 . . . bmse001326 5 11 . . . bmse001326 5 12 . . . bmse001326 5 13 . . . bmse001326 5 14 . . . bmse001326 5 15 . . . bmse001326 5 16 . . . bmse001326 5 17 . . . bmse001326 5 18 . . . bmse001326 5 19 . . . bmse001326 5 20 . . . bmse001326 5 21 . . . bmse001326 5 22 . . . bmse001326 5 23 . . . bmse001326 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 . 162832.7783203125 . 'relative height' bmse001326 5 2 . 176689.8583984375 . 'relative height' bmse001326 5 3 . 86221.90234375 . 'relative height' bmse001326 5 4 . 80558.2890625 . 'relative height' bmse001326 5 5 . 138006.728515625 . 'relative height' bmse001326 5 6 . 114980.0068359375 . 'relative height' bmse001326 5 7 . 82007.40625 . 'relative height' bmse001326 5 8 . 130222.73828125 . 'relative height' bmse001326 5 9 . 74256.0 . 'relative height' bmse001326 5 10 . 74977.35546875 . 'relative height' bmse001326 5 11 . 149556.408203125 . 'relative height' bmse001326 5 12 . 220984.4091796875 . 'relative height' bmse001326 5 13 . 64267.4130859375 . 'relative height' bmse001326 5 14 . 45329.71484375 . 'relative height' bmse001326 5 15 . 157128.7333984375 . 'relative height' bmse001326 5 16 . 218580.0283203125 . 'relative height' bmse001326 5 17 . 123913.794921875 . 'relative height' bmse001326 5 18 . 110289.3330078125 . 'relative height' bmse001326 5 19 . 136030.67578125 . 'relative height' bmse001326 5 20 . 63771.6708984375 . 'relative height' bmse001326 5 21 . 70797.2265625 . 'relative height' bmse001326 5 22 . 87942.62890625 . 'relative height' bmse001326 5 23 . 328358.8662109375 . 'relative height' bmse001326 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 . 1 102.96471686196293 . . . . . . . . . . . bmse001326 5 1 . 2 4.519768362390353 . . . . . . . . . . . bmse001326 5 2 . 1 102.05352467734379 . . . . . . . . . . . bmse001326 5 2 . 2 5.300550518295199 . . . . . . . . . . . bmse001326 5 3 . 1 98.6449909496944 . . . . . . . . . . . bmse001326 5 3 . 2 4.630413962023927 . . . . . . . . . . . bmse001326 5 4 . 1 94.59524790694266 . . . . . . . . . . . bmse001326 5 4 . 2 5.2191320581874745 . . . . . . . . . . . bmse001326 5 5 . 1 78.91737706456188 . . . . . . . . . . . bmse001326 5 5 . 2 3.6555435229567776 . . . . . . . . . . . bmse001326 5 6 . 1 78.41149644235315 . . . . . . . . . . . bmse001326 5 6 . 2 3.719498704297642 . . . . . . . . . . . bmse001326 5 7 . 1 77.96513118746309 . . . . . . . . . . . bmse001326 5 7 . 2 3.477142227637524 . . . . . . . . . . . bmse001326 5 8 . 1 77.87585813648508 . . . . . . . . . . . bmse001326 5 8 . 2 3.6908871758030446 . . . . . . . . . . . bmse001326 5 9 . 1 76.98312762670497 . . . . . . . . . . . bmse001326 5 9 . 2 3.574758030736738 . . . . . . . . . . . bmse001326 5 10 . 1 76.59627773913358 . . . . . . . . . . . bmse001326 5 10 . 2 3.2987409323182706 . . . . . . . . . . . bmse001326 5 11 . 1 76.26894321888088 . . . . . . . . . . . bmse001326 5 11 . 2 3.8642393778585458 . . . . . . . . . . . bmse001326 5 12 . 1 74.36445146468331 . . . . . . . . . . . bmse001326 5 12 . 2 3.8019672276055987 . . . . . . . . . . . bmse001326 5 13 . 1 73.94784389345259 . . . . . . . . . . . bmse001326 5 13 . 2 3.583173186176326 . . . . . . . . . . . bmse001326 5 14 . 1 73.11462875099116 . . . . . . . . . . . bmse001326 5 14 . 2 3.8978999996168953 . . . . . . . . . . . bmse001326 5 15 . 1 72.31117129218906 . . . . . . . . . . . bmse001326 5 15 . 2 3.781770854550589 . . . . . . . . . . . bmse001326 5 16 . 1 71.83504835363966 . . . . . . . . . . . bmse001326 5 16 . 2 3.886118782001473 . . . . . . . . . . . bmse001326 5 17 . 1 70.91256016020021 . . . . . . . . . . . bmse001326 5 17 . 2 3.788502978902259 . . . . . . . . . . . bmse001326 5 18 . 1 69.66273744650806 . . . . . . . . . . . bmse001326 5 18 . 2 4.227774092848723 . . . . . . . . . . . bmse001326 5 19 . 1 63.93415565171537 . . . . . . . . . . . bmse001326 5 19 . 2 3.7324915272147594 . . . . . . . . . . . bmse001326 5 20 . 1 63.93415565171537 . . . . . . . . . . . bmse001326 5 20 . 2 3.801682925247577 . . . . . . . . . . . bmse001326 5 21 . 1 62.923605246261495 . . . . . . . . . . . bmse001326 5 21 . 2 3.778619125903304 . . . . . . . . . . . bmse001326 5 22 . 1 62.78886519220098 . . . . . . . . . . . bmse001326 5 22 . 2 3.9362217547558327 . . . . . . . . . . . bmse001326 5 23 . 1 18.006902150117465 . . . . . . . . . . . bmse001326 5 23 . 2 1.2154622254431584 . . . . . . . . . . . bmse001326 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001326 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001326 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 6 2 . . . bmse001326 6 3 . . . bmse001326 6 4 . . . bmse001326 6 5 . . . bmse001326 6 6 . . . bmse001326 6 7 . . . bmse001326 6 8 . . . bmse001326 6 9 . . . bmse001326 6 10 . . . bmse001326 6 11 . . . bmse001326 6 12 . . . bmse001326 6 13 . . . bmse001326 6 14 . . . bmse001326 6 15 . . . bmse001326 6 16 . . . bmse001326 6 17 . . . bmse001326 6 18 . . . bmse001326 6 19 . . . bmse001326 6 20 . . . bmse001326 6 21 . . . bmse001326 6 22 . . . bmse001326 6 23 . . . bmse001326 6 24 . . . bmse001326 6 25 . . . bmse001326 6 26 . . . bmse001326 6 27 . . . bmse001326 6 28 . . . bmse001326 6 29 . . . bmse001326 6 30 . . . bmse001326 6 31 . . . bmse001326 6 32 . . . bmse001326 6 33 . . . bmse001326 6 34 . . . bmse001326 6 35 . . . bmse001326 6 36 . . . bmse001326 6 37 . . . bmse001326 6 38 . . . bmse001326 6 39 . . . bmse001326 6 40 . . . bmse001326 6 41 . . . bmse001326 6 42 . . . bmse001326 6 43 . . . bmse001326 6 44 . . . bmse001326 6 45 . . . bmse001326 6 46 . . . bmse001326 6 47 . . . bmse001326 6 48 . . . bmse001326 6 49 . . . bmse001326 6 50 . . . bmse001326 6 51 . . . bmse001326 6 52 . . . bmse001326 6 53 . . . bmse001326 6 54 . . . bmse001326 6 55 . . . bmse001326 6 56 . . . bmse001326 6 57 . . . bmse001326 6 58 . . . bmse001326 6 59 . . . bmse001326 6 60 . . . bmse001326 6 61 . . . bmse001326 6 62 . . . bmse001326 6 63 . . . bmse001326 6 64 . . . bmse001326 6 65 . . . bmse001326 6 66 . . . bmse001326 6 67 . . . bmse001326 6 68 . . . bmse001326 6 69 . . . bmse001326 6 70 . . . bmse001326 6 71 . . . bmse001326 6 72 . . . bmse001326 6 73 . . . bmse001326 6 74 . . . bmse001326 6 75 . . . bmse001326 6 76 . . . bmse001326 6 77 . . . bmse001326 6 78 . . . bmse001326 6 79 . . . bmse001326 6 80 . . . bmse001326 6 81 . . . bmse001326 6 82 . . . bmse001326 6 83 . . . bmse001326 6 84 . . . bmse001326 6 85 . . . bmse001326 6 86 . . . bmse001326 6 87 . . . bmse001326 6 88 . . . bmse001326 6 89 . . . bmse001326 6 90 . . . bmse001326 6 91 . . . bmse001326 6 92 . . . bmse001326 6 93 . . . bmse001326 6 94 . . . bmse001326 6 95 . . . bmse001326 6 96 . . . bmse001326 6 97 . . . bmse001326 6 98 . . . bmse001326 6 99 . . . bmse001326 6 100 . . . bmse001326 6 101 . . . bmse001326 6 102 . . . bmse001326 6 103 . . . bmse001326 6 104 . . . bmse001326 6 105 . . . bmse001326 6 106 . . . bmse001326 6 107 . . . bmse001326 6 108 . . . bmse001326 6 109 . . . bmse001326 6 110 . . . bmse001326 6 111 . . . bmse001326 6 112 . . . bmse001326 6 113 . . . bmse001326 6 114 . . . bmse001326 6 115 . . . bmse001326 6 116 . . . bmse001326 6 117 . . . bmse001326 6 118 . . . bmse001326 6 119 . . . bmse001326 6 120 . . . bmse001326 6 121 . . . bmse001326 6 122 . . . bmse001326 6 123 . . . bmse001326 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.05116146 . 'relative height' bmse001326 6 2 . 0.05336185 . 'relative height' bmse001326 6 3 . 0.237698 . 'relative height' bmse001326 6 4 . 0.2489962 . 'relative height' bmse001326 6 5 . 0.207982 . 'relative height' bmse001326 6 6 . 0.165357 . 'relative height' bmse001326 6 7 . 0.2347529 . 'relative height' bmse001326 6 8 . 0.04956192 . 'relative height' bmse001326 6 9 . 0.04574957 . 'relative height' bmse001326 6 10 . 0.2381499 . 'relative height' bmse001326 6 11 . 0.2502514 . 'relative height' bmse001326 6 12 . 0.1039096 . 'relative height' bmse001326 6 13 . 0.07230795 . 'relative height' bmse001326 6 14 . 0.09196199 . 'relative height' bmse001326 6 15 . 0.1422234 . 'relative height' bmse001326 6 16 . 0.1151997 . 'relative height' bmse001326 6 17 . 0.1271293 . 'relative height' bmse001326 6 18 . 0.1427327 . 'relative height' bmse001326 6 19 . 0.02859478 . 'relative height' bmse001326 6 20 . 0.02983829 . 'relative height' bmse001326 6 21 . 0.05198188 . 'relative height' bmse001326 6 22 . 0.04465697 . 'relative height' bmse001326 6 23 . 0.1405619 . 'relative height' bmse001326 6 24 . 0.1586116 . 'relative height' bmse001326 6 25 . 0.04486753 . 'relative height' bmse001326 6 26 . 0.03994654 . 'relative height' bmse001326 6 27 . 0.2386311 . 'relative height' bmse001326 6 28 . 0.2565957 . 'relative height' bmse001326 6 29 . 0.07194336 . 'relative height' bmse001326 6 30 . 0.05866994 . 'relative height' bmse001326 6 31 . 0.02609914 . 'relative height' bmse001326 6 32 . 0.053744 . 'relative height' bmse001326 6 33 . 0.1576949 . 'relative height' bmse001326 6 34 . 0.1747677 . 'relative height' bmse001326 6 35 . 0.05748303 . 'relative height' bmse001326 6 36 . 0.06087747 . 'relative height' bmse001326 6 37 . 0.3141715 . 'relative height' bmse001326 6 38 . 0.3463019 . 'relative height' bmse001326 6 39 . 0.0490738 . 'relative height' bmse001326 6 40 . 0.1452288 . 'relative height' bmse001326 6 41 . 0.1586055 . 'relative height' bmse001326 6 42 . 0.07591906 . 'relative height' bmse001326 6 43 . 0.03398012 . 'relative height' bmse001326 6 44 . 0.06478315 . 'relative height' bmse001326 6 45 . 0.2561443 . 'relative height' bmse001326 6 46 . 0.2741995 . 'relative height' bmse001326 6 47 . 0.4404172 . 'relative height' bmse001326 6 48 . 0.04417658 . 'relative height' bmse001326 6 49 . 0.03490064 . 'relative height' bmse001326 6 50 . 0.09983658 . 'relative height' bmse001326 6 51 . 0.1329081 . 'relative height' bmse001326 6 52 . 0.2925882 . 'relative height' bmse001326 6 53 . 0.9444579 . 'relative height' bmse001326 6 54 . 0.6742608 . 'relative height' bmse001326 6 55 . 0.3542502 . 'relative height' bmse001326 6 56 . 0.3560419 . 'relative height' bmse001326 6 57 . 0.144827 . 'relative height' bmse001326 6 58 . 0.1937914 . 'relative height' bmse001326 6 59 . 0.2037413 . 'relative height' bmse001326 6 60 . 0.1680071 . 'relative height' bmse001326 6 61 . 0.3685424 . 'relative height' bmse001326 6 62 . 0.3836289 . 'relative height' bmse001326 6 63 . 0.1642693 . 'relative height' bmse001326 6 64 . 0.1861299 . 'relative height' bmse001326 6 65 . 0.0934483 . 'relative height' bmse001326 6 66 . 0.09387472 . 'relative height' bmse001326 6 67 . 0.2146599 . 'relative height' bmse001326 6 68 . 0.1131202 . 'relative height' bmse001326 6 69 . 0.1093899 . 'relative height' bmse001326 6 70 . 0.08910598 . 'relative height' bmse001326 6 71 . 0.08790021 . 'relative height' bmse001326 6 72 . 0.09259092 . 'relative height' bmse001326 6 73 . 0.09543952 . 'relative height' bmse001326 6 74 . 0.09644939 . 'relative height' bmse001326 6 75 . 0.09405626 . 'relative height' bmse001326 6 76 . 0.1415714 . 'relative height' bmse001326 6 77 . 0.1057597 . 'relative height' bmse001326 6 78 . 0.1099627 . 'relative height' bmse001326 6 79 . 0.1251505 . 'relative height' bmse001326 6 80 . 0.1140444 . 'relative height' bmse001326 6 81 . 0.1035501 . 'relative height' bmse001326 6 82 . 0.101537 . 'relative height' bmse001326 6 83 . 0.0951916 . 'relative height' bmse001326 6 84 . 0.09403064 . 'relative height' bmse001326 6 85 . 0.09221116 . 'relative height' bmse001326 6 86 . 0.091293 . 'relative height' bmse001326 6 87 . 0.0902282 . 'relative height' bmse001326 6 88 . 0.08607398 . 'relative height' bmse001326 6 89 . 0.08516346 . 'relative height' bmse001326 6 90 . 0.08121919 . 'relative height' bmse001326 6 91 . 0.08030396 . 'relative height' bmse001326 6 92 . 0.07742771 . 'relative height' bmse001326 6 93 . 0.07664146 . 'relative height' bmse001326 6 94 . 0.07663583 . 'relative height' bmse001326 6 95 . 0.07679503 . 'relative height' bmse001326 6 96 . 0.08475143 . 'relative height' bmse001326 6 97 . 0.0844345 . 'relative height' bmse001326 6 98 . 0.07274568 . 'relative height' bmse001326 6 99 . 0.06954242 . 'relative height' bmse001326 6 100 . 0.06928314 . 'relative height' bmse001326 6 101 . 0.0691505 . 'relative height' bmse001326 6 102 . 0.08478747 . 'relative height' bmse001326 6 103 . 0.08434473 . 'relative height' bmse001326 6 104 . 0.06442776 . 'relative height' bmse001326 6 105 . 0.06298947 . 'relative height' bmse001326 6 106 . 0.0931325 . 'relative height' bmse001326 6 107 . 0.09401175 . 'relative height' bmse001326 6 108 . 0.1034889 . 'relative height' bmse001326 6 109 . 0.1205253 . 'relative height' bmse001326 6 110 . 0.1486068 . 'relative height' bmse001326 6 111 . 0.1209724 . 'relative height' bmse001326 6 112 . 0.1130532 . 'relative height' bmse001326 6 113 . 0.1047805 . 'relative height' bmse001326 6 114 . 0.102722 . 'relative height' bmse001326 6 115 . 0.09407833 . 'relative height' bmse001326 6 116 . 0.2206211 . 'relative height' bmse001326 6 117 . 0.3193974 . 'relative height' bmse001326 6 118 . 0.2474841 . 'relative height' bmse001326 6 119 . 0.1381206 . 'relative height' bmse001326 6 120 . 0.1180668 . 'relative height' bmse001326 6 121 . 0.1215416 . 'relative height' bmse001326 6 122 . 0.8773714 . 'relative height' bmse001326 6 123 . 0.8390557 . 'relative height' bmse001326 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 6.696296 . . . . . . . . . . . bmse001326 6 2 . 1 6.683282 . . . . . . . . . . . bmse001326 6 3 . 1 6.345895 . . . . . . . . . . . bmse001326 6 4 . 1 6.337796 . . . . . . . . . . . bmse001326 6 5 . 1 5.258657 . . . . . . . . . . . bmse001326 6 6 . 1 5.254723 . . . . . . . . . . . bmse001326 6 7 . 1 5.25014 . . . . . . . . . . . bmse001326 6 8 . 1 5.230765 . . . . . . . . . . . bmse001326 6 9 . 1 5.222036 . . . . . . . . . . . bmse001326 6 10 . 1 5.011144 . . . . . . . . . . . bmse001326 6 11 . 1 5.005178 . . . . . . . . . . . bmse001326 6 12 . 1 4.999286 . . . . . . . . . . . bmse001326 6 13 . 1 4.989049 . . . . . . . . . . . bmse001326 6 14 . 1 4.902972 . . . . . . . . . . . bmse001326 6 15 . 1 4.894738 . . . . . . . . . . . bmse001326 6 16 . 1 4.886804 . . . . . . . . . . . bmse001326 6 17 . 1 4.849501 . . . . . . . . . . . bmse001326 6 18 . 1 4.837288 . . . . . . . . . . . bmse001326 6 19 . 1 4.649498 . . . . . . . . . . . bmse001326 6 20 . 1 4.610587 . . . . . . . . . . . bmse001326 6 21 . 1 4.600696 . . . . . . . . . . . bmse001326 6 22 . 1 4.587752 . . . . . . . . . . . bmse001326 6 23 . 1 4.535852 . . . . . . . . . . . bmse001326 6 24 . 1 4.524716 . . . . . . . . . . . bmse001326 6 25 . 1 4.512099 . . . . . . . . . . . bmse001326 6 26 . 1 4.500882 . . . . . . . . . . . bmse001326 6 27 . 1 4.40507 . . . . . . . . . . . bmse001326 6 28 . 1 4.395803 . . . . . . . . . . . bmse001326 6 29 . 1 4.387574 . . . . . . . . . . . bmse001326 6 30 . 1 4.37822 . . . . . . . . . . . bmse001326 6 31 . 1 4.331036 . . . . . . . . . . . bmse001326 6 32 . 1 4.315782 . . . . . . . . . . . bmse001326 6 33 . 1 4.302812 . . . . . . . . . . . bmse001326 6 34 . 1 4.287831 . . . . . . . . . . . bmse001326 6 35 . 1 4.252688 . . . . . . . . . . . bmse001326 6 36 . 1 4.248385 . . . . . . . . . . . bmse001326 6 37 . 1 4.065943 . . . . . . . . . . . bmse001326 6 38 . 1 4.062133 . . . . . . . . . . . bmse001326 6 39 . 1 4.027458 . . . . . . . . . . . bmse001326 6 40 . 1 4.014404 . . . . . . . . . . . bmse001326 6 41 . 1 4.001287 . . . . . . . . . . . bmse001326 6 42 . 1 3.990125 . . . . . . . . . . . bmse001326 6 43 . 1 3.675466 . . . . . . . . . . . bmse001326 6 44 . 1 3.667911 . . . . . . . . . . . bmse001326 6 45 . 1 3.655108 . . . . . . . . . . . bmse001326 6 46 . 1 3.64343 . . . . . . . . . . . bmse001326 6 47 . 1 3.636677 . . . . . . . . . . . bmse001326 6 48 . 1 3.598472 . . . . . . . . . . . bmse001326 6 49 . 1 3.587526 . . . . . . . . . . . bmse001326 6 50 . 1 3.576745 . . . . . . . . . . . bmse001326 6 51 . 1 3.570477 . . . . . . . . . . . bmse001326 6 52 . 1 3.557033 . . . . . . . . . . . bmse001326 6 53 . 1 3.538778 . . . . . . . . . . . bmse001326 6 54 . 1 3.529627 . . . . . . . . . . . bmse001326 6 55 . 1 3.520378 . . . . . . . . . . . bmse001326 6 56 . 1 3.517074 . . . . . . . . . . . bmse001326 6 57 . 1 3.491759 . . . . . . . . . . . bmse001326 6 58 . 1 3.478861 . . . . . . . . . . . bmse001326 6 59 . 1 3.468578 . . . . . . . . . . . bmse001326 6 60 . 1 3.457963 . . . . . . . . . . . bmse001326 6 61 . 1 3.444349 . . . . . . . . . . . bmse001326 6 62 . 1 3.432552 . . . . . . . . . . . bmse001326 6 63 . 1 3.420339 . . . . . . . . . . . bmse001326 6 64 . 1 3.409832 . . . . . . . . . . . bmse001326 6 65 . 1 3.402818 . . . . . . . . . . . bmse001326 6 66 . 1 3.401563 . . . . . . . . . . . bmse001326 6 67 . 1 3.391732 . . . . . . . . . . . bmse001326 6 68 . 1 3.38623 . . . . . . . . . . . bmse001326 6 69 . 1 3.385251 . . . . . . . . . . . bmse001326 6 70 . 1 3.382334 . . . . . . . . . . . bmse001326 6 71 . 1 3.38108 . . . . . . . . . . . bmse001326 6 72 . 1 3.380074 . . . . . . . . . . . bmse001326 6 73 . 1 3.379157 . . . . . . . . . . . bmse001326 6 74 . 1 3.378301 . . . . . . . . . . . bmse001326 6 75 . 1 3.377224 . . . . . . . . . . . bmse001326 6 76 . 1 3.373393 . . . . . . . . . . . bmse001326 6 77 . 1 3.370451 . . . . . . . . . . . bmse001326 6 78 . 1 3.369318 . . . . . . . . . . . bmse001326 6 79 . 1 3.368247 . . . . . . . . . . . bmse001326 6 80 . 1 3.294217 . . . . . . . . . . . bmse001326 6 81 . 1 3.287376 . . . . . . . . . . . bmse001326 6 82 . 1 3.285401 . . . . . . . . . . . bmse001326 6 83 . 1 3.280537 . . . . . . . . . . . bmse001326 6 84 . 1 3.279547 . . . . . . . . . . . bmse001326 6 85 . 1 3.277579 . . . . . . . . . . . bmse001326 6 86 . 1 3.276616 . . . . . . . . . . . bmse001326 6 87 . 1 3.275616 . . . . . . . . . . . bmse001326 6 88 . 1 3.271702 . . . . . . . . . . . bmse001326 6 89 . 1 3.270689 . . . . . . . . . . . bmse001326 6 90 . 1 3.265848 . . . . . . . . . . . bmse001326 6 91 . 1 3.264861 . . . . . . . . . . . bmse001326 6 92 . 1 3.261934 . . . . . . . . . . . bmse001326 6 93 . 1 3.260873 . . . . . . . . . . . bmse001326 6 94 . 1 3.259802 . . . . . . . . . . . bmse001326 6 95 . 1 3.258848 . . . . . . . . . . . bmse001326 6 96 . 1 3.255158 . . . . . . . . . . . bmse001326 6 97 . 1 3.251141 . . . . . . . . . . . bmse001326 6 98 . 1 3.247225 . . . . . . . . . . . bmse001326 6 99 . 1 3.244244 . . . . . . . . . . . bmse001326 6 100 . 1 3.243234 . . . . . . . . . . . bmse001326 6 101 . 1 3.242267 . . . . . . . . . . . bmse001326 6 102 . 1 3.237587 . . . . . . . . . . . bmse001326 6 103 . 1 3.233322 . . . . . . . . . . . bmse001326 6 104 . 1 3.219931 . . . . . . . . . . . bmse001326 6 105 . 1 3.215625 . . . . . . . . . . . bmse001326 6 106 . 1 3.177071 . . . . . . . . . . . bmse001326 6 107 . 1 3.175818 . . . . . . . . . . . bmse001326 6 108 . 1 3.17086 . . . . . . . . . . . bmse001326 6 109 . 1 3.160726 . . . . . . . . . . . bmse001326 6 110 . 1 3.156468 . . . . . . . . . . . bmse001326 6 111 . 1 3.151264 . . . . . . . . . . . bmse001326 6 112 . 1 3.1442 . . . . . . . . . . . bmse001326 6 113 . 1 3.137128 . . . . . . . . . . . bmse001326 6 114 . 1 3.13576 . . . . . . . . . . . bmse001326 6 115 . 1 2.51036 . . . . . . . . . . . bmse001326 6 116 . 1 2.506818 . . . . . . . . . . . bmse001326 6 117 . 1 2.503161 . . . . . . . . . . . bmse001326 6 118 . 1 2.499578 . . . . . . . . . . . bmse001326 6 119 . 1 2.496007 . . . . . . . . . . . bmse001326 6 120 . 1 1.232657 . . . . . . . . . . . bmse001326 6 121 . 1 1.048316 . . . . . . . . . . . bmse001326 6 122 . 1 1.035909 . . . . . . . . . . . bmse001326 6 123 . 1 1.022952 . . . . . . . . . . . bmse001326 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001326 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001326 7 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 7 2 . . . bmse001326 7 3 . . . bmse001326 7 4 . . . bmse001326 7 5 . . . bmse001326 7 6 . . . bmse001326 7 7 . . . bmse001326 7 8 . . . bmse001326 7 9 . . . bmse001326 7 10 . . . bmse001326 7 11 . . . bmse001326 7 12 . . . bmse001326 7 13 . . . bmse001326 7 14 . . . bmse001326 7 15 . . . bmse001326 7 16 . . . bmse001326 7 17 . . . bmse001326 7 18 . . . bmse001326 7 19 . . . bmse001326 7 20 . . . bmse001326 7 21 . . . bmse001326 7 22 . . . bmse001326 7 23 . . . bmse001326 7 24 . . . bmse001326 7 25 . . . bmse001326 7 26 . . . bmse001326 7 27 . . . bmse001326 7 28 . . . bmse001326 7 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.1587747 . 'relative height' bmse001326 7 2 . 0.02606623 . 'relative height' bmse001326 7 3 . 0.1967974 . 'relative height' bmse001326 7 4 . 0.03421793 . 'relative height' bmse001326 7 5 . 0.02512693 . 'relative height' bmse001326 7 6 . 0.1485536 . 'relative height' bmse001326 7 7 . 0.1597766 . 'relative height' bmse001326 7 8 . 0.02502297 . 'relative height' bmse001326 7 9 . 0.1650374 . 'relative height' bmse001326 7 10 . 0.02709805 . 'relative height' bmse001326 7 11 . 0.1791184 . 'relative height' bmse001326 7 12 . 0.02703337 . 'relative height' bmse001326 7 13 . 0.02767371 . 'relative height' bmse001326 7 14 . 0.0289311 . 'relative height' bmse001326 7 15 . 0.1740997 . 'relative height' bmse001326 7 16 . 0.1736669 . 'relative height' bmse001326 7 17 . 0.2083893 . 'relative height' bmse001326 7 18 . 0.04008772 . 'relative height' bmse001326 7 19 . 0.1744558 . 'relative height' bmse001326 7 20 . 0.1673226 . 'relative height' bmse001326 7 21 . 0.2030339 . 'relative height' bmse001326 7 22 . 0.1888403 . 'relative height' bmse001326 7 23 . 0.1624108 . 'relative height' bmse001326 7 24 . 0.1845383 . 'relative height' bmse001326 7 25 . 0.2229978 . 'relative height' bmse001326 7 26 . 0.01940554 . 'relative height' bmse001326 7 27 . 0.1160091 . 'relative height' bmse001326 7 28 . 0.3253574 . 'relative height' bmse001326 7 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 101.059059 . . . . . . . . . . . bmse001326 7 2 . 1 100.917274 . . . . . . . . . . . bmse001326 7 3 . 1 100.445 . . . . . . . . . . . bmse001326 7 4 . 1 100.342415 . . . . . . . . . . . bmse001326 7 5 . 1 96.632843 . . . . . . . . . . . bmse001326 7 6 . 1 92.081757 . . . . . . . . . . . bmse001326 7 7 . 1 78.197601 . . . . . . . . . . . bmse001326 7 8 . 1 77.824181 . . . . . . . . . . . bmse001326 7 9 . 1 77.168579 . . . . . . . . . . . bmse001326 7 10 . 1 77.009232 . . . . . . . . . . . bmse001326 7 11 . 1 75.315964 . . . . . . . . . . . bmse001326 7 12 . 1 75.070488 . . . . . . . . . . . bmse001326 7 13 . 1 74.736252 . . . . . . . . . . . bmse001326 7 14 . 1 74.688759 . . . . . . . . . . . bmse001326 7 15 . 1 73.74649 . . . . . . . . . . . bmse001326 7 16 . 1 72.379082 . . . . . . . . . . . bmse001326 7 17 . 1 71.676895 . . . . . . . . . . . bmse001326 7 18 . 1 71.607124 . . . . . . . . . . . bmse001326 7 19 . 1 70.947578 . . . . . . . . . . . bmse001326 7 20 . 1 69.9366 . . . . . . . . . . . bmse001326 7 21 . 1 69.665558 . . . . . . . . . . . bmse001326 7 22 . 1 68.773132 . . . . . . . . . . . bmse001326 7 23 . 1 68.167694 . . . . . . . . . . . bmse001326 7 24 . 1 66.415161 . . . . . . . . . . . bmse001326 7 25 . 1 60.181202 . . . . . . . . . . . bmse001326 7 26 . 1 59.805828 . . . . . . . . . . . bmse001326 7 27 . 1 59.660297 . . . . . . . . . . . bmse001326 7 28 . 1 16.474852 . . . . . . . . . . . bmse001326 7 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 18 101.059059 1 . 1 1 1 BMET001326 C18 . . . bmse001326 7 3 1 . . . . 17 100.445 1 . 1 1 1 BMET001326 C17 . . . bmse001326 7 6 1 . . . . 2 92.081757 1 . 1 1 1 BMET001326 C2 . . . bmse001326 7 24 1 . . . . 5 66.415161 1 . 1 1 1 BMET001326 C5 . . . bmse001326 7 28 1 . . . . 1 16.474852 1 . 1 1 1 BMET001326 C1 . . . bmse001326 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001326 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001326 8 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 8 2 . . . bmse001326 8 3 . . . bmse001326 8 4 . . . bmse001326 8 5 . . . bmse001326 8 6 . . . bmse001326 8 7 . . . bmse001326 8 8 . . . bmse001326 8 9 . . . bmse001326 8 10 . . . bmse001326 8 11 . . . bmse001326 8 12 . . . bmse001326 8 13 . . . bmse001326 8 14 . . . bmse001326 8 15 . . . bmse001326 8 16 . . . bmse001326 8 17 . . . bmse001326 8 18 . . . bmse001326 8 19 . . . bmse001326 8 20 . . . bmse001326 8 21 . . . bmse001326 8 22 . . . bmse001326 8 23 . . . bmse001326 8 24 . . . bmse001326 8 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 12.77126 . 'relative height' bmse001326 8 2 . 1.930287 . 'relative height' bmse001326 8 3 . 13.86652 . 'relative height' bmse001326 8 4 . 2.290902 . 'relative height' bmse001326 8 5 . 1.961057 . 'relative height' bmse001326 8 6 . 12.05584 . 'relative height' bmse001326 8 7 . 11.88256 . 'relative height' bmse001326 8 8 . 1.758613 . 'relative height' bmse001326 8 9 . 12.23344 . 'relative height' bmse001326 8 10 . 1.893173 . 'relative height' bmse001326 8 11 . 13.37895 . 'relative height' bmse001326 8 12 . 1.897075 . 'relative height' bmse001326 8 13 . 1.923787 . 'relative height' bmse001326 8 14 . 2.171803 . 'relative height' bmse001326 8 15 . 12.25897 . 'relative height' bmse001326 8 16 . 13.55437 . 'relative height' bmse001326 8 17 . 15.0 . 'relative height' bmse001326 8 18 . 2.88274 . 'relative height' bmse001326 8 19 . 12.74266 . 'relative height' bmse001326 8 20 . 12.97861 . 'relative height' bmse001326 8 21 . 14.05497 . 'relative height' bmse001326 8 22 . 13.82737 . 'relative height' bmse001326 8 23 . 13.33933 . 'relative height' bmse001326 8 24 . 13.42952 . 'relative height' bmse001326 8 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 100.797478 . . . . . . . . . . . bmse001326 8 2 . 1 100.655205 . . . . . . . . . . . bmse001326 8 3 . 1 100.183418 . . . . . . . . . . . bmse001326 8 4 . 1 100.081093 . . . . . . . . . . . bmse001326 8 5 . 1 96.372398 . . . . . . . . . . . bmse001326 8 6 . 1 91.820854 . . . . . . . . . . . bmse001326 8 7 . 1 77.934586 . . . . . . . . . . . bmse001326 8 8 . 1 77.562859 . . . . . . . . . . . bmse001326 8 9 . 1 76.90625 . . . . . . . . . . . bmse001326 8 10 . 1 76.746506 . . . . . . . . . . . bmse001326 8 11 . 1 75.053009 . . . . . . . . . . . bmse001326 8 12 . 1 74.807854 . . . . . . . . . . . bmse001326 8 13 . 1 74.473686 . . . . . . . . . . . bmse001326 8 14 . 1 74.426888 . . . . . . . . . . . bmse001326 8 15 . 1 73.483673 . . . . . . . . . . . bmse001326 8 16 . 1 72.115944 . . . . . . . . . . . bmse001326 8 17 . 1 71.415016 . . . . . . . . . . . bmse001326 8 18 . 1 71.344009 . . . . . . . . . . . bmse001326 8 19 . 1 70.68531 . . . . . . . . . . . bmse001326 8 20 . 1 69.673531 . . . . . . . . . . . bmse001326 8 21 . 1 69.403954 . . . . . . . . . . . bmse001326 8 22 . 1 68.509995 . . . . . . . . . . . bmse001326 8 23 . 1 67.904343 . . . . . . . . . . . bmse001326 8 24 . 1 66.152451 . . . . . . . . . . . bmse001326 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001326 9 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001326 9 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 9 2 . . . bmse001326 9 3 . . . bmse001326 9 4 . . . bmse001326 9 5 . . . bmse001326 9 6 . . . bmse001326 9 7 . . . bmse001326 9 8 . . . bmse001326 9 9 . . . bmse001326 9 10 . . . bmse001326 9 11 . . . bmse001326 9 12 . . . bmse001326 9 13 . . . bmse001326 9 14 . . . bmse001326 9 15 . . . bmse001326 9 16 . . . bmse001326 9 17 . . . bmse001326 9 18 . . . bmse001326 9 19 . . . bmse001326 9 20 . . . bmse001326 9 21 . . . bmse001326 9 22 . . . bmse001326 9 23 . . . bmse001326 9 24 . . . bmse001326 9 25 . . . bmse001326 9 26 . . . bmse001326 9 27 . . . bmse001326 9 28 . . . bmse001326 9 29 . . . bmse001326 9 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 6.591012 . 'relative height' bmse001326 9 2 . 1.039446 . 'relative height' bmse001326 9 3 . 7.640029 . 'relative height' bmse001326 9 4 . 1.164995 . 'relative height' bmse001326 9 5 . 0.9130781 . 'relative height' bmse001326 9 6 . 5.93195 . 'relative height' bmse001326 9 7 . 6.188117 . 'relative height' bmse001326 9 8 . 0.9464623 . 'relative height' bmse001326 9 9 . 6.399426 . 'relative height' bmse001326 9 10 . 1.033116 . 'relative height' bmse001326 9 11 . 6.43933 . 'relative height' bmse001326 9 12 . 0.9591225 . 'relative height' bmse001326 9 13 . 0.8753031 . 'relative height' bmse001326 9 14 . 1.057557 . 'relative height' bmse001326 9 15 . 6.279263 . 'relative height' bmse001326 9 16 . 7.503181 . 'relative height' bmse001326 9 17 . 8.65099 . 'relative height' bmse001326 9 18 . 1.442278 . 'relative height' bmse001326 9 19 . 6.904752 . 'relative height' bmse001326 9 20 . 6.935439 . 'relative height' bmse001326 9 21 . 7.291537 . 'relative height' bmse001326 9 22 . 7.244804 . 'relative height' bmse001326 9 23 . 6.712938 . 'relative height' bmse001326 9 24 . 6.861624 . 'relative height' bmse001326 9 25 . -10.50517 . 'relative height' bmse001326 9 26 . -1.08515 . 'relative height' bmse001326 9 27 . -6.310178 . 'relative height' bmse001326 9 28 . 15.0 . 'relative height' bmse001326 9 29 . 2.99733 . 'relative height' bmse001326 9 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 100.783958 . . . . . . . . . . . bmse001326 9 2 . 1 100.640549 . . . . . . . . . . . bmse001326 9 3 . 1 100.169937 . . . . . . . . . . . bmse001326 9 4 . 1 100.067398 . . . . . . . . . . . bmse001326 9 5 . 1 96.357765 . . . . . . . . . . . bmse001326 9 6 . 1 91.807442 . . . . . . . . . . . bmse001326 9 7 . 1 77.920967 . . . . . . . . . . . bmse001326 9 8 . 1 77.550423 . . . . . . . . . . . bmse001326 9 9 . 1 76.893333 . . . . . . . . . . . bmse001326 9 10 . 1 76.733292 . . . . . . . . . . . bmse001326 9 11 . 1 75.039574 . . . . . . . . . . . bmse001326 9 12 . 1 74.795059 . . . . . . . . . . . bmse001326 9 13 . 1 74.462112 . . . . . . . . . . . bmse001326 9 14 . 1 74.413933 . . . . . . . . . . . bmse001326 9 15 . 1 73.469986 . . . . . . . . . . . bmse001326 9 16 . 1 72.102867 . . . . . . . . . . . bmse001326 9 17 . 1 71.401924 . . . . . . . . . . . bmse001326 9 18 . 1 71.330063 . . . . . . . . . . . bmse001326 9 19 . 1 70.672287 . . . . . . . . . . . bmse001326 9 20 . 1 69.660507 . . . . . . . . . . . bmse001326 9 21 . 1 69.391502 . . . . . . . . . . . bmse001326 9 22 . 1 68.496902 . . . . . . . . . . . bmse001326 9 23 . 1 67.890991 . . . . . . . . . . . bmse001326 9 24 . 1 66.140007 . . . . . . . . . . . bmse001326 9 25 . 1 59.905449 . . . . . . . . . . . bmse001326 9 26 . 1 59.530083 . . . . . . . . . . . bmse001326 9 27 . 1 59.38435 . . . . . . . . . . . bmse001326 9 28 . 1 16.199587 . . . . . . . . . . . bmse001326 9 29 . 1 16.170116 . . . . . . . . . . . bmse001326 9 stop_ save_