######################### # 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 bmse001292 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001292 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 . . bmse001292 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 . . . bmse001292 1 2 . . . bmse001292 1 3 . . . bmse001292 1 4 . . . bmse001292 1 5 . . . bmse001292 1 6 . . . bmse001292 1 7 . . . bmse001292 1 8 . . . bmse001292 1 9 . . . bmse001292 1 10 . . . bmse001292 1 11 . . . bmse001292 1 12 . . . bmse001292 1 13 . . . bmse001292 1 14 . . . bmse001292 1 15 . . . bmse001292 1 16 . . . bmse001292 1 17 . . . bmse001292 1 18 . . . bmse001292 1 19 . . . bmse001292 1 20 . . . bmse001292 1 21 . . . bmse001292 1 22 . . . bmse001292 1 23 . . . bmse001292 1 24 . . . bmse001292 1 25 . . . bmse001292 1 26 . . . bmse001292 1 27 . . . bmse001292 1 28 . . . bmse001292 1 29 . . . bmse001292 1 30 . . . bmse001292 1 31 . . . bmse001292 1 32 . . . bmse001292 1 33 . . . bmse001292 1 34 . . . bmse001292 1 35 . . . bmse001292 1 36 . . . bmse001292 1 37 . . . bmse001292 1 38 . . . bmse001292 1 39 . . . bmse001292 1 40 . . . bmse001292 1 41 . . . bmse001292 1 42 . . . bmse001292 1 43 . . . bmse001292 1 44 . . . bmse001292 1 45 . . . bmse001292 1 46 . . . bmse001292 1 47 . . . bmse001292 1 48 . . . bmse001292 1 49 . . . bmse001292 1 50 . . . bmse001292 1 51 . . . bmse001292 1 52 . . . bmse001292 1 53 . . . bmse001292 1 54 . . . bmse001292 1 55 . . . bmse001292 1 56 . . . bmse001292 1 57 . . . bmse001292 1 58 . . . bmse001292 1 59 . . . bmse001292 1 60 . . . bmse001292 1 61 . . . bmse001292 1 62 . . . bmse001292 1 63 . . . bmse001292 1 64 . . . bmse001292 1 65 . . . bmse001292 1 66 . . . bmse001292 1 67 . . . bmse001292 1 68 . . . bmse001292 1 69 . . . bmse001292 1 70 . . . bmse001292 1 71 . . . bmse001292 1 72 . . . bmse001292 1 73 . . . bmse001292 1 74 . . . bmse001292 1 75 . . . bmse001292 1 76 . . . bmse001292 1 77 . . . bmse001292 1 78 . . . bmse001292 1 79 . . . bmse001292 1 80 . . . bmse001292 1 81 . . . bmse001292 1 82 . . . bmse001292 1 83 . . . bmse001292 1 84 . . . bmse001292 1 85 . . . bmse001292 1 86 . . . bmse001292 1 87 . . . bmse001292 1 88 . . . bmse001292 1 89 . . . bmse001292 1 90 . . . bmse001292 1 91 . . . bmse001292 1 92 . . . bmse001292 1 93 . . . bmse001292 1 94 . . . bmse001292 1 95 . . . bmse001292 1 96 . . . bmse001292 1 97 . . . bmse001292 1 98 . . . bmse001292 1 99 . . . bmse001292 1 100 . . . bmse001292 1 101 . . . bmse001292 1 102 . . . bmse001292 1 103 . . . bmse001292 1 104 . . . bmse001292 1 105 . . . bmse001292 1 106 . . . bmse001292 1 107 . . . bmse001292 1 108 . . . bmse001292 1 109 . . . bmse001292 1 110 . . . bmse001292 1 111 . . . bmse001292 1 112 . . . bmse001292 1 113 . . . bmse001292 1 114 . . . bmse001292 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.15 . 'relative height' bmse001292 1 2 . 0.25 . 'relative height' bmse001292 1 3 . 0.14 . 'relative height' bmse001292 1 4 . 0.22 . 'relative height' bmse001292 1 5 . 0.39 . 'relative height' bmse001292 1 6 . 0.20 . 'relative height' bmse001292 1 7 . 0.25 . 'relative height' bmse001292 1 8 . 0.35 . 'relative height' bmse001292 1 9 . 0.43 . 'relative height' bmse001292 1 10 . 0.36 . 'relative height' bmse001292 1 11 . 0.35 . 'relative height' bmse001292 1 12 . 0.38 . 'relative height' bmse001292 1 13 . 0.44 . 'relative height' bmse001292 1 14 . 0.35 . 'relative height' bmse001292 1 15 . 0.24 . 'relative height' bmse001292 1 16 . 0.34 . 'relative height' bmse001292 1 17 . 0.47 . 'relative height' bmse001292 1 18 . 0.57 . 'relative height' bmse001292 1 19 . 0.48 . 'relative height' bmse001292 1 20 . 0.46 . 'relative height' bmse001292 1 21 . 0.48 . 'relative height' bmse001292 1 22 . 0.55 . 'relative height' bmse001292 1 23 . 0.43 . 'relative height' bmse001292 1 24 . 0.28 . 'relative height' bmse001292 1 25 . 0.21 . 'relative height' bmse001292 1 26 . 0.27 . 'relative height' bmse001292 1 27 . 0.27 . 'relative height' bmse001292 1 28 . 0.32 . 'relative height' bmse001292 1 29 . 0.43 . 'relative height' bmse001292 1 30 . 0.43 . 'relative height' bmse001292 1 31 . 0.47 . 'relative height' bmse001292 1 32 . 0.49 . 'relative height' bmse001292 1 33 . 0.45 . 'relative height' bmse001292 1 34 . 0.33 . 'relative height' bmse001292 1 35 . 0.31 . 'relative height' bmse001292 1 36 . 0.24 . 'relative height' bmse001292 1 37 . 0.25 . 'relative height' bmse001292 1 38 . 0.23 . 'relative height' bmse001292 1 39 . 0.23 . 'relative height' bmse001292 1 40 . 0.17 . 'relative height' bmse001292 1 41 . 0.60 . 'relative height' bmse001292 1 42 . 0.49 . 'relative height' bmse001292 1 43 . 0.56 . 'relative height' bmse001292 1 44 . 0.69 . 'relative height' bmse001292 1 45 . 0.53 . 'relative height' bmse001292 1 46 . 0.60 . 'relative height' bmse001292 1 47 . 0.15 . 'relative height' bmse001292 1 48 . 0.28 . 'relative height' bmse001292 1 49 . 0.19 . 'relative height' bmse001292 1 50 . 0.41 . 'relative height' bmse001292 1 51 . 0.82 . 'relative height' bmse001292 1 52 . 0.50 . 'relative height' bmse001292 1 53 . 0.52 . 'relative height' bmse001292 1 54 . 1.05 . 'relative height' bmse001292 1 55 . 0.64 . 'relative height' bmse001292 1 56 . 0.25 . 'relative height' bmse001292 1 57 . 0.54 . 'relative height' bmse001292 1 58 . 0.47 . 'relative height' bmse001292 1 59 . 0.48 . 'relative height' bmse001292 1 60 . 0.58 . 'relative height' bmse001292 1 61 . 0.64 . 'relative height' bmse001292 1 62 . 0.62 . 'relative height' bmse001292 1 63 . 0.39 . 'relative height' bmse001292 1 64 . 0.48 . 'relative height' bmse001292 1 65 . 0.78 . 'relative height' bmse001292 1 66 . 0.78 . 'relative height' bmse001292 1 67 . 0.45 . 'relative height' bmse001292 1 68 . 1.52 . 'relative height' bmse001292 1 69 . 0.34 . 'relative height' bmse001292 1 70 . 0.63 . 'relative height' bmse001292 1 71 . 0.63 . 'relative height' bmse001292 1 72 . 0.97 . 'relative height' bmse001292 1 73 . 0.97 . 'relative height' bmse001292 1 74 . 0.53 . 'relative height' bmse001292 1 75 . 0.81 . 'relative height' bmse001292 1 76 . 0.97 . 'relative height' bmse001292 1 77 . 0.79 . 'relative height' bmse001292 1 78 . 0.92 . 'relative height' bmse001292 1 79 . 0.72 . 'relative height' bmse001292 1 80 . 0.72 . 'relative height' bmse001292 1 81 . 0.57 . 'relative height' bmse001292 1 82 . 0.63 . 'relative height' bmse001292 1 83 . 1.12 . 'relative height' bmse001292 1 84 . 1.08 . 'relative height' bmse001292 1 85 . 1.08 . 'relative height' bmse001292 1 86 . 0.53 . 'relative height' bmse001292 1 87 . 0.89 . 'relative height' bmse001292 1 88 . 0.60 . 'relative height' bmse001292 1 89 . 0.62 . 'relative height' bmse001292 1 90 . 1.03 . 'relative height' bmse001292 1 91 . 0.84 . 'relative height' bmse001292 1 92 . 0.78 . 'relative height' bmse001292 1 93 . 0.53 . 'relative height' bmse001292 1 94 . 0.77 . 'relative height' bmse001292 1 95 . 0.57 . 'relative height' bmse001292 1 96 . 0.55 . 'relative height' bmse001292 1 97 . 0.89 . 'relative height' bmse001292 1 98 . 0.83 . 'relative height' bmse001292 1 99 . 0.42 . 'relative height' bmse001292 1 100 . 0.38 . 'relative height' bmse001292 1 101 . 0.12 . 'relative height' bmse001292 1 102 . 0.68 . 'relative height' bmse001292 1 103 . 1.90 . 'relative height' bmse001292 1 104 . 1.63 . 'relative height' bmse001292 1 105 . 1.07 . 'relative height' bmse001292 1 106 . 1.54 . 'relative height' bmse001292 1 107 . 1.92 . 'relative height' bmse001292 1 108 . 0.45 . 'relative height' bmse001292 1 109 . 0.42 . 'relative height' bmse001292 1 110 . 13.37 . 'relative height' bmse001292 1 111 . 13.04 . 'relative height' bmse001292 1 112 . 15.00 . 'relative height' bmse001292 1 113 . 0.24 . 'relative height' bmse001292 1 114 . 12.35 . 'relative height' bmse001292 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 4.7595 . . . . . . . . . . . bmse001292 1 2 . 1 4.7539 . . . . . . . . . . . bmse001292 1 3 . 1 4.7482 . . . . . . . . . . . bmse001292 1 4 . 1 4.7257 . . . . . . . . . . . bmse001292 1 5 . 1 4.7200 . . . . . . . . . . . bmse001292 1 6 . 1 4.7144 . . . . . . . . . . . bmse001292 1 7 . 1 2.4257 . . . . . . . . . . . bmse001292 1 8 . 1 2.4230 . . . . . . . . . . . bmse001292 1 9 . 1 2.4201 . . . . . . . . . . . bmse001292 1 10 . 1 2.4173 . . . . . . . . . . . bmse001292 1 11 . 1 2.4138 . . . . . . . . . . . bmse001292 1 12 . 1 2.4102 . . . . . . . . . . . bmse001292 1 13 . 1 2.4074 . . . . . . . . . . . bmse001292 1 14 . 1 2.4046 . . . . . . . . . . . bmse001292 1 15 . 1 2.4018 . . . . . . . . . . . bmse001292 1 16 . 1 2.3900 . . . . . . . . . . . bmse001292 1 17 . 1 2.3873 . . . . . . . . . . . bmse001292 1 18 . 1 2.3844 . . . . . . . . . . . bmse001292 1 19 . 1 2.3816 . . . . . . . . . . . bmse001292 1 20 . 1 2.3782 . . . . . . . . . . . bmse001292 1 21 . 1 2.3745 . . . . . . . . . . . bmse001292 1 22 . 1 2.3717 . . . . . . . . . . . bmse001292 1 23 . 1 2.3689 . . . . . . . . . . . bmse001292 1 24 . 1 2.3662 . . . . . . . . . . . bmse001292 1 25 . 1 2.1927 . . . . . . . . . . . bmse001292 1 26 . 1 2.1869 . . . . . . . . . . . bmse001292 1 27 . 1 2.1857 . . . . . . . . . . . bmse001292 1 28 . 1 2.1789 . . . . . . . . . . . bmse001292 1 29 . 1 2.1708 . . . . . . . . . . . bmse001292 1 30 . 1 2.1651 . . . . . . . . . . . bmse001292 1 31 . 1 2.1569 . . . . . . . . . . . bmse001292 1 32 . 1 2.1500 . . . . . . . . . . . bmse001292 1 33 . 1 2.1431 . . . . . . . . . . . bmse001292 1 34 . 1 2.1351 . . . . . . . . . . . bmse001292 1 35 . 1 2.1294 . . . . . . . . . . . bmse001292 1 36 . 1 2.1276 . . . . . . . . . . . bmse001292 1 37 . 1 2.1210 . . . . . . . . . . . bmse001292 1 38 . 1 2.1144 . . . . . . . . . . . bmse001292 1 39 . 1 2.1132 . . . . . . . . . . . bmse001292 1 40 . 1 2.1074 . . . . . . . . . . . bmse001292 1 41 . 1 1.9291 . . . . . . . . . . . bmse001292 1 42 . 1 1.9164 . . . . . . . . . . . bmse001292 1 43 . 1 1.9147 . . . . . . . . . . . bmse001292 1 44 . 1 1.9018 . . . . . . . . . . . bmse001292 1 45 . 1 1.8891 . . . . . . . . . . . bmse001292 1 46 . 1 1.8875 . . . . . . . . . . . bmse001292 1 47 . 1 1.7679 . . . . . . . . . . . bmse001292 1 48 . 1 1.7610 . . . . . . . . . . . bmse001292 1 49 . 1 1.7540 . . . . . . . . . . . bmse001292 1 50 . 1 1.7405 . . . . . . . . . . . bmse001292 1 51 . 1 1.7337 . . . . . . . . . . . bmse001292 1 52 . 1 1.7266 . . . . . . . . . . . bmse001292 1 53 . 1 1.7133 . . . . . . . . . . . bmse001292 1 54 . 1 1.7063 . . . . . . . . . . . bmse001292 1 55 . 1 1.6993 . . . . . . . . . . . bmse001292 1 56 . 1 1.6863 . . . . . . . . . . . bmse001292 1 57 . 1 1.6795 . . . . . . . . . . . bmse001292 1 58 . 1 1.6725 . . . . . . . . . . . bmse001292 1 59 . 1 1.6686 . . . . . . . . . . . bmse001292 1 60 . 1 1.6644 . . . . . . . . . . . bmse001292 1 61 . 1 1.6626 . . . . . . . . . . . bmse001292 1 62 . 1 1.6597 . . . . . . . . . . . bmse001292 1 63 . 1 1.6535 . . . . . . . . . . . bmse001292 1 64 . 1 1.6436 . . . . . . . . . . . bmse001292 1 65 . 1 1.6376 . . . . . . . . . . . bmse001292 1 66 . 1 1.6350 . . . . . . . . . . . bmse001292 1 67 . 1 1.6288 . . . . . . . . . . . bmse001292 1 68 . 1 1.6048 . . . . . . . . . . . bmse001292 1 69 . 1 1.5954 . . . . . . . . . . . bmse001292 1 70 . 1 1.5890 . . . . . . . . . . . bmse001292 1 71 . 1 1.5877 . . . . . . . . . . . bmse001292 1 72 . 1 1.5814 . . . . . . . . . . . bmse001292 1 73 . 1 1.5748 . . . . . . . . . . . bmse001292 1 74 . 1 1.5673 . . . . . . . . . . . bmse001292 1 75 . 1 1.5617 . . . . . . . . . . . bmse001292 1 76 . 1 1.5526 . . . . . . . . . . . bmse001292 1 77 . 1 1.5496 . . . . . . . . . . . bmse001292 1 78 . 1 1.5474 . . . . . . . . . . . bmse001292 1 79 . 1 1.5394 . . . . . . . . . . . bmse001292 1 80 . 1 1.5369 . . . . . . . . . . . bmse001292 1 81 . 1 1.5349 . . . . . . . . . . . bmse001292 1 82 . 1 1.5302 . . . . . . . . . . . bmse001292 1 83 . 1 1.5269 . . . . . . . . . . . bmse001292 1 84 . 1 1.5245 . . . . . . . . . . . bmse001292 1 85 . 1 1.5227 . . . . . . . . . . . bmse001292 1 86 . 1 1.5172 . . . . . . . . . . . bmse001292 1 87 . 1 1.5142 . . . . . . . . . . . bmse001292 1 88 . 1 1.5097 . . . . . . . . . . . bmse001292 1 89 . 1 1.5033 . . . . . . . . . . . bmse001292 1 90 . 1 1.4998 . . . . . . . . . . . bmse001292 1 91 . 1 1.4966 . . . . . . . . . . . bmse001292 1 92 . 1 1.4940 . . . . . . . . . . . bmse001292 1 93 . 1 1.4903 . . . . . . . . . . . bmse001292 1 94 . 1 1.4871 . . . . . . . . . . . bmse001292 1 95 . 1 1.3890 . . . . . . . . . . . bmse001292 1 96 . 1 1.3817 . . . . . . . . . . . bmse001292 1 97 . 1 1.3632 . . . . . . . . . . . bmse001292 1 98 . 1 1.3557 . . . . . . . . . . . bmse001292 1 99 . 1 1.3378 . . . . . . . . . . . bmse001292 1 100 . 1 1.3302 . . . . . . . . . . . bmse001292 1 101 . 1 1.2942 . . . . . . . . . . . bmse001292 1 102 . 1 1.2689 . . . . . . . . . . . bmse001292 1 103 . 1 1.2623 . . . . . . . . . . . bmse001292 1 104 . 1 1.2586 . . . . . . . . . . . bmse001292 1 105 . 1 1.2421 . . . . . . . . . . . bmse001292 1 106 . 1 1.2371 . . . . . . . . . . . bmse001292 1 107 . 1 1.2336 . . . . . . . . . . . bmse001292 1 108 . 1 1.2152 . . . . . . . . . . . bmse001292 1 109 . 1 1.2070 . . . . . . . . . . . bmse001292 1 110 . 1 1.1691 . . . . . . . . . . . bmse001292 1 111 . 1 1.1683 . . . . . . . . . . . bmse001292 1 112 . 1 0.9518 . . . . . . . . . . . bmse001292 1 113 . 1 0.9356 . . . . . . . . . . . bmse001292 1 114 . 1 0.9138 . . . . . . . . . . . bmse001292 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001292 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001292 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 . . bmse001292 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 . . . bmse001292 2 2 . . . bmse001292 2 3 . . . bmse001292 2 4 . . . bmse001292 2 5 . . . bmse001292 2 6 . . . bmse001292 2 7 . . . bmse001292 2 8 . . . bmse001292 2 9 . . . bmse001292 2 10 . . . bmse001292 2 11 . . . bmse001292 2 12 . . . bmse001292 2 13 . . . bmse001292 2 14 . . . bmse001292 2 15 . . . bmse001292 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.77 . 'relative height' bmse001292 2 2 . 1.30 . 'relative height' bmse001292 2 3 . 0.67 . 'relative height' bmse001292 2 4 . 0.72 . 'relative height' bmse001292 2 5 . 2.72 . 'relative height' bmse001292 2 6 . 3.92 . 'relative height' bmse001292 2 7 . 3.71 . 'relative height' bmse001292 2 8 . 2.07 . 'relative height' bmse001292 2 9 . 3.39 . 'relative height' bmse001292 2 10 . 3.96 . 'relative height' bmse001292 2 11 . 3.66 . 'relative height' bmse001292 2 12 . 3.12 . 'relative height' bmse001292 2 13 . 3.52 . 'relative height' bmse001292 2 14 . 2.58 . 'relative height' bmse001292 2 15 . 1.28 . 'relative height' bmse001292 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 . 1 174.6676 . . . . . . . . . . . bmse001292 2 2 . 1 170.8585 . . . . . . . . . . . bmse001292 2 3 . 1 123.4497 . . . . . . . . . . . bmse001292 2 4 . 1 77.2172 . . . . . . . . . . . bmse001292 2 5 . 1 68.2785 . . . . . . . . . . . bmse001292 2 6 . 1 51.2515 . . . . . . . . . . . bmse001292 2 7 . 1 41.5693 . . . . . . . . . . . bmse001292 2 8 . 1 36.5763 . . . . . . . . . . . bmse001292 2 9 . 1 36.0908 . . . . . . . . . . . bmse001292 2 10 . 1 33.2283 . . . . . . . . . . . bmse001292 2 11 . 1 21.4464 . . . . . . . . . . . bmse001292 2 12 . 1 21.4315 . . . . . . . . . . . bmse001292 2 13 . 1 20.9382 . . . . . . . . . . . bmse001292 2 14 . 1 18.3506 . . . . . . . . . . . bmse001292 2 15 . 1 18.0515 . . . . . . . . . . . bmse001292 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 . . . . 13 174.6676 1 . 1 1 1 BMET001292 C13 . . . bmse001292 2 2 1 . . . . 11 170.8585 1 . 1 1 1 BMET001292 C11 . . . bmse001292 2 3 1 . . . . 10 123.4497 1 . 1 1 1 BMET001292 C10 . . . bmse001292 2 4 1 . . . . 14 77.2172 1 . 1 1 1 BMET001292 C14 . . . bmse001292 2 5 1 . . . . 9 68.2785 1 . 1 1 1 BMET001292 C9 . . . bmse001292 2 6 1 . . . . 12 51.2515 1 . 1 1 1 BMET001292 C12 . . . bmse001292 2 7 1 . . . . 7 41.5693 1 . 1 1 1 BMET001292 C7 . . . bmse001292 2 8 1 . . . . 15 36.5763 1 . 1 1 1 BMET001292 C15 . . . bmse001292 2 9 1 . . . . 4 36.0908 1 . 1 1 1 BMET001292 C4 . . . bmse001292 2 10 1 . . . . 1 33.2283 1 . 1 1 1 BMET001292 C1 . . . bmse001292 2 11 1 . . . . 2 21.4464 1 . 1 1 1 BMET001292 C2 . . . bmse001292 2 12 1 . . . . 6 21.4315 1 . 1 1 1 BMET001292 C6 . . . bmse001292 2 13 1 . . . . 3 20.9382 1 . 1 1 1 BMET001292 C3 . . . bmse001292 2 14 1 . . . . 8 18.3506 1 . 1 1 1 BMET001292 C8 . . . bmse001292 2 15 1 . . . . 5 18.0515 1 . 1 1 1 BMET001292 C5 . . . bmse001292 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 bmse001292 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001292 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 . . bmse001292 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 . . . bmse001292 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 15.00 . 'relative height' bmse001292 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 51.2966 . . . . . . . . . . . bmse001292 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 bmse001292 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001292 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 . . bmse001292 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 . . . bmse001292 4 2 . . . bmse001292 4 3 . . . bmse001292 4 4 . . . bmse001292 4 5 . . . bmse001292 4 6 . . . bmse001292 4 7 . . . bmse001292 4 8 . . . bmse001292 4 9 . . . bmse001292 4 10 . . . bmse001292 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 . -7.76 . 'relative height' bmse001292 4 2 . 2.70 . 'relative height' bmse001292 4 3 . -11.89 . 'relative height' bmse001292 4 4 . -12.98 . 'relative height' bmse001292 4 5 . 14.49 . 'relative height' bmse001292 4 6 . 15.00 . 'relative height' bmse001292 4 7 . -11.92 . 'relative height' bmse001292 4 8 . 9.10 . 'relative height' bmse001292 4 9 . -5.07 . 'relative height' bmse001292 4 10 . -9.66 . 'relative height' bmse001292 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 68.3224 . . . . . . . . . . . bmse001292 4 2 . 1 51.2960 . . . . . . . . . . . bmse001292 4 3 . 1 41.6135 . . . . . . . . . . . bmse001292 4 4 . 1 36.1358 . . . . . . . . . . . bmse001292 4 5 . 1 33.2740 . . . . . . . . . . . bmse001292 4 6 . 1 21.4875 . . . . . . . . . . . bmse001292 4 7 . 1 21.4730 . . . . . . . . . . . bmse001292 4 8 . 1 20.9818 . . . . . . . . . . . bmse001292 4 9 . 1 18.3882 . . . . . . . . . . . bmse001292 4 10 . 1 18.0906 . . . . . . . . . . . bmse001292 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 bmse001292 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001292 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001292 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 . . bmse001292 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 . . . bmse001292 5 2 . . . bmse001292 5 3 . . . bmse001292 5 4 . . . bmse001292 5 5 . . . bmse001292 5 6 . . . bmse001292 5 7 . . . bmse001292 5 8 . . . bmse001292 5 9 . . . bmse001292 5 10 . . . bmse001292 5 11 . . . bmse001292 5 12 . . . bmse001292 5 13 . . . bmse001292 5 14 . . . bmse001292 5 15 . . . bmse001292 5 16 . . . bmse001292 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 . 197253.21 . 'relative height' bmse001292 5 2 . 209105.47 . 'relative height' bmse001292 5 3 . 133698.67 . 'relative height' bmse001292 5 4 . 666634.29 . 'relative height' bmse001292 5 5 . 130656.56 . 'relative height' bmse001292 5 6 . 129564.63 . 'relative height' bmse001292 5 7 . 147360.92 . 'relative height' bmse001292 5 8 . 178254.19 . 'relative height' bmse001292 5 9 . 457387.11 . 'relative height' bmse001292 5 10 . 516946.54 . 'relative height' bmse001292 5 11 . 93051.79 . 'relative height' bmse001292 5 12 . 93256.34 . 'relative height' bmse001292 5 13 . 82679.01 . 'relative height' bmse001292 5 14 . 138834.89 . 'relative height' bmse001292 5 15 . 107887.24 . 'relative height' bmse001292 5 16 . 107100.61 . 'relative height' bmse001292 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 68.2509 . . . . . . . . . . . bmse001292 5 1 . 2 4.7149 . . . . . . . . . . . bmse001292 5 2 . 1 68.2692 . . . . . . . . . . . bmse001292 5 2 . 2 4.6633 . . . . . . . . . . . bmse001292 5 3 . 1 51.2267 . . . . . . . . . . . bmse001292 5 3 . 2 1.2468 . . . . . . . . . . . bmse001292 5 4 . 1 33.1659 . . . . . . . . . . . bmse001292 5 4 . 2 0.9494 . . . . . . . . . . . bmse001292 5 5 . 1 35.9983 . . . . . . . . . . . bmse001292 5 5 . 2 1.3557 . . . . . . . . . . . bmse001292 5 6 . 1 36.0896 . . . . . . . . . . . bmse001292 5 6 . 2 1.6418 . . . . . . . . . . . bmse001292 5 7 . 1 41.4498 . . . . . . . . . . . bmse001292 5 7 . 2 1.2334 . . . . . . . . . . . bmse001292 5 8 . 1 41.4802 . . . . . . . . . . . bmse001292 5 8 . 2 1.5050 . . . . . . . . . . . bmse001292 5 9 . 1 21.4286 . . . . . . . . . . . bmse001292 5 9 . 2 0.9141 . . . . . . . . . . . bmse001292 5 10 . 1 20.8005 . . . . . . . . . . . bmse001292 5 10 . 2 1.1690 . . . . . . . . . . . bmse001292 5 11 . 1 21.3178 . . . . . . . . . . . bmse001292 5 11 . 2 2.1413 . . . . . . . . . . . bmse001292 5 12 . 1 21.2808 . . . . . . . . . . . bmse001292 5 12 . 2 2.3889 . . . . . . . . . . . bmse001292 5 13 . 1 18.2513 . . . . . . . . . . . bmse001292 5 13 . 2 1.7116 . . . . . . . . . . . bmse001292 5 14 . 1 18.2513 . . . . . . . . . . . bmse001292 5 14 . 2 1.5623 . . . . . . . . . . . bmse001292 5 15 . 1 17.9926 . . . . . . . . . . . bmse001292 5 15 . 2 1.5222 . . . . . . . . . . . bmse001292 5 16 . 1 18.0296 . . . . . . . . . . . bmse001292 5 16 . 2 1.9046 . . . . . . . . . . . bmse001292 5 stop_ save_