######################### # 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 bmse001252 _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 . . . . . . bmse001252 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 . . bmse001252 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 . . . bmse001252 1 2 . . . bmse001252 1 3 . . . bmse001252 1 4 . . . bmse001252 1 5 . . . bmse001252 1 6 . . . bmse001252 1 7 . . . bmse001252 1 8 . . . bmse001252 1 9 . . . bmse001252 1 10 . . . bmse001252 1 11 . . . bmse001252 1 12 . . . bmse001252 1 13 . . . bmse001252 1 14 . . . bmse001252 1 15 . . . bmse001252 1 16 . . . bmse001252 1 17 . . . bmse001252 1 18 . . . bmse001252 1 19 . . . bmse001252 1 20 . . . bmse001252 1 21 . . . bmse001252 1 22 . . . bmse001252 1 23 . . . bmse001252 1 24 . . . bmse001252 1 25 . . . bmse001252 1 26 . . . bmse001252 1 27 . . . bmse001252 1 28 . . . bmse001252 1 29 . . . bmse001252 1 30 . . . bmse001252 1 31 . . . bmse001252 1 32 . . . bmse001252 1 33 . . . bmse001252 1 34 . . . bmse001252 1 35 . . . bmse001252 1 36 . . . bmse001252 1 37 . . . bmse001252 1 38 . . . bmse001252 1 39 . . . bmse001252 1 40 . . . bmse001252 1 41 . . . bmse001252 1 42 . . . bmse001252 1 43 . . . bmse001252 1 44 . . . bmse001252 1 45 . . . bmse001252 1 46 . . . bmse001252 1 47 . . . bmse001252 1 48 . . . bmse001252 1 49 . . . bmse001252 1 50 . . . bmse001252 1 51 . . . bmse001252 1 52 . . . bmse001252 1 53 . . . bmse001252 1 54 . . . bmse001252 1 55 . . . bmse001252 1 56 . . . bmse001252 1 57 . . . bmse001252 1 58 . . . bmse001252 1 59 . . . bmse001252 1 60 . . . bmse001252 1 61 . . . bmse001252 1 62 . . . bmse001252 1 63 . . . bmse001252 1 64 . . . bmse001252 1 65 . . . bmse001252 1 66 . . . bmse001252 1 67 . . . bmse001252 1 68 . . . bmse001252 1 69 . . . bmse001252 1 70 . . . bmse001252 1 71 . . . bmse001252 1 72 . . . bmse001252 1 73 . . . bmse001252 1 74 . . . bmse001252 1 75 . . . bmse001252 1 76 . . . bmse001252 1 77 . . . bmse001252 1 78 . . . bmse001252 1 79 . . . bmse001252 1 80 . . . bmse001252 1 81 . . . bmse001252 1 82 . . . bmse001252 1 83 . . . bmse001252 1 84 . . . bmse001252 1 85 . . . bmse001252 1 86 . . . bmse001252 1 87 . . . bmse001252 1 88 . . . bmse001252 1 89 . . . bmse001252 1 90 . . . bmse001252 1 91 . . . bmse001252 1 92 . . . bmse001252 1 93 . . . bmse001252 1 94 . . . bmse001252 1 95 . . . bmse001252 1 96 . . . bmse001252 1 97 . . . bmse001252 1 98 . . . bmse001252 1 99 . . . bmse001252 1 100 . . . bmse001252 1 101 . . . bmse001252 1 102 . . . bmse001252 1 103 . . . bmse001252 1 104 . . . bmse001252 1 105 . . . bmse001252 1 106 . . . bmse001252 1 107 . . . bmse001252 1 108 . . . bmse001252 1 109 . . . bmse001252 1 110 . . . bmse001252 1 111 . . . bmse001252 1 112 . . . bmse001252 1 113 . . . bmse001252 1 114 . . . bmse001252 1 115 . . . bmse001252 1 116 . . . bmse001252 1 117 . . . bmse001252 1 118 . . . bmse001252 1 119 . . . bmse001252 1 120 . . . bmse001252 1 121 . . . bmse001252 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 . 0.21 . 'relative height' bmse001252 1 2 . 0.13 . 'relative height' bmse001252 1 3 . 0.24 . 'relative height' bmse001252 1 4 . 0.45 . 'relative height' bmse001252 1 5 . 0.57 . 'relative height' bmse001252 1 6 . 0.59 . 'relative height' bmse001252 1 7 . 0.59 . 'relative height' bmse001252 1 8 . 0.47 . 'relative height' bmse001252 1 9 . 0.17 . 'relative height' bmse001252 1 10 . 0.29 . 'relative height' bmse001252 1 11 . 0.15 . 'relative height' bmse001252 1 12 . 0.25 . 'relative height' bmse001252 1 13 . 0.58 . 'relative height' bmse001252 1 14 . 1.75 . 'relative height' bmse001252 1 15 . 1.72 . 'relative height' bmse001252 1 16 . 4.69 . 'relative height' bmse001252 1 17 . 0.27 . 'relative height' bmse001252 1 18 . 0.77 . 'relative height' bmse001252 1 19 . 0.69 . 'relative height' bmse001252 1 20 . 0.51 . 'relative height' bmse001252 1 21 . 1.02 . 'relative height' bmse001252 1 22 . 1.47 . 'relative height' bmse001252 1 23 . 0.99 . 'relative height' bmse001252 1 24 . 0.48 . 'relative height' bmse001252 1 25 . 0.15 . 'relative height' bmse001252 1 26 . 0.56 . 'relative height' bmse001252 1 27 . 0.62 . 'relative height' bmse001252 1 28 . 0.14 . 'relative height' bmse001252 1 29 . 0.24 . 'relative height' bmse001252 1 30 . 0.51 . 'relative height' bmse001252 1 31 . 0.68 . 'relative height' bmse001252 1 32 . 0.22 . 'relative height' bmse001252 1 33 . 1.15 . 'relative height' bmse001252 1 34 . 0.44 . 'relative height' bmse001252 1 35 . 1.58 . 'relative height' bmse001252 1 36 . 0.49 . 'relative height' bmse001252 1 37 . 0.48 . 'relative height' bmse001252 1 38 . 0.62 . 'relative height' bmse001252 1 39 . 0.72 . 'relative height' bmse001252 1 40 . 0.28 . 'relative height' bmse001252 1 41 . 0.34 . 'relative height' bmse001252 1 42 . 0.37 . 'relative height' bmse001252 1 43 . 0.21 . 'relative height' bmse001252 1 44 . 0.21 . 'relative height' bmse001252 1 45 . 0.46 . 'relative height' bmse001252 1 46 . 0.51 . 'relative height' bmse001252 1 47 . 0.97 . 'relative height' bmse001252 1 48 . 0.95 . 'relative height' bmse001252 1 49 . 0.29 . 'relative height' bmse001252 1 50 . 0.14 . 'relative height' bmse001252 1 51 . 0.22 . 'relative height' bmse001252 1 52 . 0.71 . 'relative height' bmse001252 1 53 . 0.85 . 'relative height' bmse001252 1 54 . 0.89 . 'relative height' bmse001252 1 55 . 0.89 . 'relative height' bmse001252 1 56 . 1.01 . 'relative height' bmse001252 1 57 . 0.69 . 'relative height' bmse001252 1 58 . 0.46 . 'relative height' bmse001252 1 59 . 0.38 . 'relative height' bmse001252 1 60 . 0.68 . 'relative height' bmse001252 1 61 . 0.84 . 'relative height' bmse001252 1 62 . 1.26 . 'relative height' bmse001252 1 63 . 0.95 . 'relative height' bmse001252 1 64 . 0.63 . 'relative height' bmse001252 1 65 . 0.55 . 'relative height' bmse001252 1 66 . 0.31 . 'relative height' bmse001252 1 67 . 0.32 . 'relative height' bmse001252 1 68 . 0.22 . 'relative height' bmse001252 1 69 . 0.70 . 'relative height' bmse001252 1 70 . 0.71 . 'relative height' bmse001252 1 71 . 1.07 . 'relative height' bmse001252 1 72 . 0.98 . 'relative height' bmse001252 1 73 . 0.49 . 'relative height' bmse001252 1 74 . 0.46 . 'relative height' bmse001252 1 75 . 0.22 . 'relative height' bmse001252 1 76 . 0.76 . 'relative height' bmse001252 1 77 . 0.54 . 'relative height' bmse001252 1 78 . 1.05 . 'relative height' bmse001252 1 79 . 0.85 . 'relative height' bmse001252 1 80 . 0.65 . 'relative height' bmse001252 1 81 . 0.60 . 'relative height' bmse001252 1 82 . 0.14 . 'relative height' bmse001252 1 83 . 4.37 . 'relative height' bmse001252 1 84 . 1.35 . 'relative height' bmse001252 1 85 . 1.30 . 'relative height' bmse001252 1 86 . 3.74 . 'relative height' bmse001252 1 87 . 7.22 . 'relative height' bmse001252 1 88 . 7.25 . 'relative height' bmse001252 1 89 . 0.64 . 'relative height' bmse001252 1 90 . 0.62 . 'relative height' bmse001252 1 91 . 2.13 . 'relative height' bmse001252 1 92 . 0.45 . 'relative height' bmse001252 1 93 . 0.40 . 'relative height' bmse001252 1 94 . 0.46 . 'relative height' bmse001252 1 95 . 0.42 . 'relative height' bmse001252 1 96 . 0.79 . 'relative height' bmse001252 1 97 . 1.17 . 'relative height' bmse001252 1 98 . 1.10 . 'relative height' bmse001252 1 99 . 1.29 . 'relative height' bmse001252 1 100 . 1.52 . 'relative height' bmse001252 1 101 . 0.61 . 'relative height' bmse001252 1 102 . 0.56 . 'relative height' bmse001252 1 103 . 0.70 . 'relative height' bmse001252 1 104 . 0.74 . 'relative height' bmse001252 1 105 . 0.56 . 'relative height' bmse001252 1 106 . 0.45 . 'relative height' bmse001252 1 107 . 0.50 . 'relative height' bmse001252 1 108 . 0.17 . 'relative height' bmse001252 1 109 . 0.16 . 'relative height' bmse001252 1 110 . 0.19 . 'relative height' bmse001252 1 111 . 1.13 . 'relative height' bmse001252 1 112 . 1.08 . 'relative height' bmse001252 1 113 . 1.08 . 'relative height' bmse001252 1 114 . 0.15 . 'relative height' bmse001252 1 115 . 7.46 . 'relative height' bmse001252 1 116 . 0.26 . 'relative height' bmse001252 1 117 . 0.15 . 'relative height' bmse001252 1 118 . 15.00 . 'relative height' bmse001252 1 119 . 14.85 . 'relative height' bmse001252 1 120 . 5.56 . 'relative height' bmse001252 1 121 . 0.21 . 'relative height' bmse001252 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 5.6195 . . . . . . . . . . . bmse001252 1 2 . 1 5.6027 . . . . . . . . . . . bmse001252 1 3 . 1 5.5878 . . . . . . . . . . . bmse001252 1 4 . 1 5.3153 . . . . . . . . . . . bmse001252 1 5 . 1 5.3032 . . . . . . . . . . . bmse001252 1 6 . 1 5.2958 . . . . . . . . . . . bmse001252 1 7 . 1 5.2935 . . . . . . . . . . . bmse001252 1 8 . 1 5.2851 . . . . . . . . . . . bmse001252 1 9 . 1 5.1716 . . . . . . . . . . . bmse001252 1 10 . 1 5.1702 . . . . . . . . . . . bmse001252 1 11 . 1 5.1398 . . . . . . . . . . . bmse001252 1 12 . 1 5.1385 . . . . . . . . . . . bmse001252 1 13 . 1 4.9518 . . . . . . . . . . . bmse001252 1 14 . 1 4.9265 . . . . . . . . . . . bmse001252 1 15 . 1 4.9237 . . . . . . . . . . . bmse001252 1 16 . 1 4.8930 . . . . . . . . . . . bmse001252 1 17 . 1 4.8577 . . . . . . . . . . . bmse001252 1 18 . 1 4.8054 . . . . . . . . . . . bmse001252 1 19 . 1 4.8024 . . . . . . . . . . . bmse001252 1 20 . 1 3.3080 . . . . . . . . . . . bmse001252 1 21 . 1 3.3047 . . . . . . . . . . . bmse001252 1 22 . 1 3.3014 . . . . . . . . . . . bmse001252 1 23 . 1 3.2982 . . . . . . . . . . . bmse001252 1 24 . 1 3.2949 . . . . . . . . . . . bmse001252 1 25 . 1 2.5018 . . . . . . . . . . . bmse001252 1 26 . 1 2.4884 . . . . . . . . . . . bmse001252 1 27 . 1 2.4735 . . . . . . . . . . . bmse001252 1 28 . 1 2.4488 . . . . . . . . . . . bmse001252 1 29 . 1 2.4362 . . . . . . . . . . . bmse001252 1 30 . 1 2.4175 . . . . . . . . . . . bmse001252 1 31 . 1 2.3975 . . . . . . . . . . . bmse001252 1 32 . 1 2.3900 . . . . . . . . . . . bmse001252 1 33 . 1 2.3787 . . . . . . . . . . . bmse001252 1 34 . 1 2.3702 . . . . . . . . . . . bmse001252 1 35 . 1 2.3594 . . . . . . . . . . . bmse001252 1 36 . 1 2.3498 . . . . . . . . . . . bmse001252 1 37 . 1 2.3444 . . . . . . . . . . . bmse001252 1 38 . 1 2.3411 . . . . . . . . . . . bmse001252 1 39 . 1 2.3379 . . . . . . . . . . . bmse001252 1 40 . 1 2.3293 . . . . . . . . . . . bmse001252 1 41 . 1 2.3250 . . . . . . . . . . . bmse001252 1 42 . 1 2.3145 . . . . . . . . . . . bmse001252 1 43 . 1 2.2995 . . . . . . . . . . . bmse001252 1 44 . 1 2.2805 . . . . . . . . . . . bmse001252 1 45 . 1 2.2161 . . . . . . . . . . . bmse001252 1 46 . 1 2.2058 . . . . . . . . . . . bmse001252 1 47 . 1 2.1928 . . . . . . . . . . . bmse001252 1 48 . 1 2.1811 . . . . . . . . . . . bmse001252 1 49 . 1 2.1724 . . . . . . . . . . . bmse001252 1 50 . 1 2.1603 . . . . . . . . . . . bmse001252 1 51 . 1 2.1108 . . . . . . . . . . . bmse001252 1 52 . 1 2.0985 . . . . . . . . . . . bmse001252 1 53 . 1 2.0911 . . . . . . . . . . . bmse001252 1 54 . 1 2.0839 . . . . . . . . . . . bmse001252 1 55 . 1 2.0741 . . . . . . . . . . . bmse001252 1 56 . 1 2.0675 . . . . . . . . . . . bmse001252 1 57 . 1 2.0607 . . . . . . . . . . . bmse001252 1 58 . 1 2.0467 . . . . . . . . . . . bmse001252 1 59 . 1 2.0363 . . . . . . . . . . . bmse001252 1 60 . 1 2.0304 . . . . . . . . . . . bmse001252 1 61 . 1 2.0204 . . . . . . . . . . . bmse001252 1 62 . 1 2.0036 . . . . . . . . . . . bmse001252 1 63 . 1 1.9987 . . . . . . . . . . . bmse001252 1 64 . 1 1.9879 . . . . . . . . . . . bmse001252 1 65 . 1 1.9759 . . . . . . . . . . . bmse001252 1 66 . 1 1.9646 . . . . . . . . . . . bmse001252 1 67 . 1 1.9599 . . . . . . . . . . . bmse001252 1 68 . 1 1.9483 . . . . . . . . . . . bmse001252 1 69 . 1 1.9237 . . . . . . . . . . . bmse001252 1 70 . 1 1.9136 . . . . . . . . . . . bmse001252 1 71 . 1 1.8998 . . . . . . . . . . . bmse001252 1 72 . 1 1.8889 . . . . . . . . . . . bmse001252 1 73 . 1 1.8757 . . . . . . . . . . . bmse001252 1 74 . 1 1.8649 . . . . . . . . . . . bmse001252 1 75 . 1 1.7653 . . . . . . . . . . . bmse001252 1 76 . 1 1.7427 . . . . . . . . . . . bmse001252 1 77 . 1 1.7383 . . . . . . . . . . . bmse001252 1 78 . 1 1.7222 . . . . . . . . . . . bmse001252 1 79 . 1 1.7186 . . . . . . . . . . . bmse001252 1 80 . 1 1.7040 . . . . . . . . . . . bmse001252 1 81 . 1 1.6999 . . . . . . . . . . . bmse001252 1 82 . 1 1.6827 . . . . . . . . . . . bmse001252 1 83 . 1 1.6395 . . . . . . . . . . . bmse001252 1 84 . 1 1.6317 . . . . . . . . . . . bmse001252 1 85 . 1 1.6290 . . . . . . . . . . . bmse001252 1 86 . 1 1.6208 . . . . . . . . . . . bmse001252 1 87 . 1 1.6044 . . . . . . . . . . . bmse001252 1 88 . 1 1.6026 . . . . . . . . . . . bmse001252 1 89 . 1 1.5833 . . . . . . . . . . . bmse001252 1 90 . 1 1.5753 . . . . . . . . . . . bmse001252 1 91 . 1 1.5625 . . . . . . . . . . . bmse001252 1 92 . 1 1.5507 . . . . . . . . . . . bmse001252 1 93 . 1 1.5444 . . . . . . . . . . . bmse001252 1 94 . 1 1.5395 . . . . . . . . . . . bmse001252 1 95 . 1 1.5340 . . . . . . . . . . . bmse001252 1 96 . 1 1.5274 . . . . . . . . . . . bmse001252 1 97 . 1 1.5215 . . . . . . . . . . . bmse001252 1 98 . 1 1.5190 . . . . . . . . . . . bmse001252 1 99 . 1 1.5163 . . . . . . . . . . . bmse001252 1 100 . 1 1.5110 . . . . . . . . . . . bmse001252 1 101 . 1 1.5066 . . . . . . . . . . . bmse001252 1 102 . 1 1.4992 . . . . . . . . . . . bmse001252 1 103 . 1 1.4949 . . . . . . . . . . . bmse001252 1 104 . 1 1.4910 . . . . . . . . . . . bmse001252 1 105 . 1 1.4868 . . . . . . . . . . . bmse001252 1 106 . 1 1.4743 . . . . . . . . . . . bmse001252 1 107 . 1 1.4661 . . . . . . . . . . . bmse001252 1 108 . 1 1.4586 . . . . . . . . . . . bmse001252 1 109 . 1 1.4462 . . . . . . . . . . . bmse001252 1 110 . 1 1.4376 . . . . . . . . . . . bmse001252 1 111 . 1 1.4326 . . . . . . . . . . . bmse001252 1 112 . 1 1.4312 . . . . . . . . . . . bmse001252 1 113 . 1 1.4300 . . . . . . . . . . . bmse001252 1 114 . 1 1.0646 . . . . . . . . . . . bmse001252 1 115 . 1 1.0502 . . . . . . . . . . . bmse001252 1 116 . 1 1.0461 . . . . . . . . . . . bmse001252 1 117 . 1 1.0267 . . . . . . . . . . . bmse001252 1 118 . 1 0.9958 . . . . . . . . . . . bmse001252 1 119 . 1 0.9880 . . . . . . . . . . . bmse001252 1 120 . 1 0.9726 . . . . . . . . . . . bmse001252 1 121 . 1 0.9559 . . . . . . . . . . . bmse001252 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 bmse001252 _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 . . . . . . bmse001252 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 . . bmse001252 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 . . . bmse001252 2 2 . . . bmse001252 2 3 . . . bmse001252 2 4 . . . bmse001252 2 5 . . . bmse001252 2 6 . . . bmse001252 2 7 . . . bmse001252 2 8 . . . bmse001252 2 9 . . . bmse001252 2 10 . . . bmse001252 2 11 . . . bmse001252 2 12 . . . bmse001252 2 13 . . . bmse001252 2 14 . . . bmse001252 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 . 0.42 . 'relative height' bmse001252 2 2 . 0.33 . 'relative height' bmse001252 2 3 . 1.02 . 'relative height' bmse001252 2 4 . 1.00 . 'relative height' bmse001252 2 5 . 1.00 . 'relative height' bmse001252 2 6 . 0.86 . 'relative height' bmse001252 2 7 . 1.24 . 'relative height' bmse001252 2 8 . 1.25 . 'relative height' bmse001252 2 9 . 0.97 . 'relative height' bmse001252 2 10 . 0.46 . 'relative height' bmse001252 2 11 . 1.36 . 'relative height' bmse001252 2 12 . 1.03 . 'relative height' bmse001252 2 13 . 0.94 . 'relative height' bmse001252 2 14 . 0.76 . 'relative height' bmse001252 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 . 1 155.7510 . . . . . . . . . . . bmse001252 2 2 . 1 136.2325 . . . . . . . . . . . bmse001252 2 3 . 1 125.4913 . . . . . . . . . . . bmse001252 2 4 . 1 112.4714 . . . . . . . . . . . bmse001252 2 5 . 1 54.5905 . . . . . . . . . . . bmse001252 2 6 . 1 49.8876 . . . . . . . . . . . bmse001252 2 7 . 1 41.3499 . . . . . . . . . . . bmse001252 2 8 . 1 41.0309 . . . . . . . . . . . bmse001252 2 9 . 1 35.5311 . . . . . . . . . . . bmse001252 2 10 . 1 34.0333 . . . . . . . . . . . bmse001252 2 11 . 1 30.3966 . . . . . . . . . . . bmse001252 2 12 . 1 29.4890 . . . . . . . . . . . bmse001252 2 13 . 1 22.9843 . . . . . . . . . . . bmse001252 2 14 . 1 16.6088 . . . . . . . . . . . bmse001252 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 . . . . 12 155.7510 1 . 1 1 1 BMET001252 C12 . . . bmse001252 2 2 1 . . . . 11 136.2325 1 . 1 1 1 BMET001252 C11 . . . bmse001252 2 3 1 . . . . 6 125.4913 1 . 1 1 1 BMET001252 C6 . . . bmse001252 2 4 1 . . . . 2 112.4714 1 . 1 1 1 BMET001252 C2 . . . bmse001252 2 5 1 . . . . 14 54.5905 1 . 1 1 1 BMET001252 C14 . . . bmse001252 2 6 1 . . . . 13 49.8876 1 . 1 1 1 BMET001252 C13 . . . bmse001252 2 7 1 . . . . 10 41.3499 1 . 1 1 1 BMET001252 C10 . . . bmse001252 2 8 1 . . . . 5 41.0309 1 . 1 1 1 BMET001252 C5 . . . bmse001252 2 9 1 . . . . 7 35.5311 1 . 1 1 1 BMET001252 C7 . . . bmse001252 2 10 1 . . . . 15 34.0333 1 . 1 1 1 BMET001252 C15 . . . bmse001252 2 11 1 . . . . 8 30.3966 1 . 1 1 1 BMET001252 C8 . . . bmse001252 2 12 1 . . . . 9 29.4890 1 . 1 1 1 BMET001252 C9 . . . bmse001252 2 13 1 . . . . 3 22.9843 1 . 1 1 1 BMET001252 C3 . . . bmse001252 2 14 1 . . . . 1 16.6088 1 . 1 1 1 BMET001252 C1 . . . bmse001252 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 bmse001252 _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 . . . . . . bmse001252 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 . . bmse001252 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 . . . bmse001252 3 2 . . . bmse001252 3 3 . . . bmse001252 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' bmse001252 3 2 . 13.80 . 'relative height' bmse001252 3 3 . 10.82 . 'relative height' bmse001252 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 . 1 125.4970 . . . . . . . . . . . bmse001252 3 2 . 1 54.5974 . . . . . . . . . . . bmse001252 3 3 . 1 49.8953 . . . . . . . . . . . bmse001252 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 bmse001252 _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 . . . . . . bmse001252 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 . . bmse001252 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 12 . . . bmse001252 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 12 . 13.42 . 'relative height' bmse001252 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 12 . 1 30.3993 . . . . . . . . . . . bmse001252 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 bmse001252 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.64 ppm . . . . . . bmse001252 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001252 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 . . bmse001252 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 . . . bmse001252 5 2 . . . bmse001252 5 3 . . . bmse001252 5 4 . . . bmse001252 5 5 . . . bmse001252 5 6 . . . bmse001252 5 7 . . . bmse001252 5 8 . . . bmse001252 5 9 . . . bmse001252 5 10 . . . bmse001252 5 11 . . . bmse001252 5 12 . . . bmse001252 5 13 . . . bmse001252 5 14 . . . bmse001252 5 15 . . . bmse001252 5 16 . . . bmse001252 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 . 140300.22 . 'relative height' bmse001252 5 2 . 199253.82 . 'relative height' bmse001252 5 3 . 124037.44 . 'relative height' bmse001252 5 4 . 130832.52 . 'relative height' bmse001252 5 5 . 119829.88 . 'relative height' bmse001252 5 6 . 366690.99 . 'relative height' bmse001252 5 7 . 136914.30 . 'relative height' bmse001252 5 8 . 203114.03 . 'relative height' bmse001252 5 9 . 131522.70 . 'relative height' bmse001252 5 10 . 155434.78 . 'relative height' bmse001252 5 11 . 701361.33 . 'relative height' bmse001252 5 12 . 99006.41 . 'relative height' bmse001252 5 13 . 104932.87 . 'relative height' bmse001252 5 14 . 169526.89 . 'relative height' bmse001252 5 15 . 593891.63 . 'relative height' bmse001252 5 16 . 173071.00 . 'relative height' bmse001252 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 . 1 125.3777 . . . . . . . . . . . bmse001252 5 1 . 2 5.3025 . . . . . . . . . . . bmse001252 5 2 . 1 112.3623 . . . . . . . . . . . bmse001252 5 2 . 2 4.8073 . . . . . . . . . . . bmse001252 5 3 . 1 112.1751 . . . . . . . . . . . bmse001252 5 3 . 2 4.9330 . . . . . . . . . . . bmse001252 5 4 . 1 54.3634 . . . . . . . . . . . bmse001252 5 4 . 2 1.7226 . . . . . . . . . . . bmse001252 5 5 . 1 49.6202 . . . . . . . . . . . bmse001252 5 5 . 2 2.3699 . . . . . . . . . . . bmse001252 5 6 . 1 41.1070 . . . . . . . . . . . bmse001252 5 6 . 2 1.6317 . . . . . . . . . . . bmse001252 5 7 . 1 40.8764 . . . . . . . . . . . bmse001252 5 7 . 2 1.9001 . . . . . . . . . . . bmse001252 5 8 . 1 40.8155 . . . . . . . . . . . bmse001252 5 8 . 2 2.0748 . . . . . . . . . . . bmse001252 5 9 . 1 35.3328 . . . . . . . . . . . bmse001252 5 9 . 2 2.0166 . . . . . . . . . . . bmse001252 5 10 . 1 35.2110 . . . . . . . . . . . bmse001252 5 10 . 2 2.1849 . . . . . . . . . . . bmse001252 5 11 . 1 30.2462 . . . . . . . . . . . bmse001252 5 11 . 2 0.9917 . . . . . . . . . . . bmse001252 5 12 . 1 29.2447 . . . . . . . . . . . bmse001252 5 12 . 2 1.9835 . . . . . . . . . . . bmse001252 5 13 . 1 29.2447 . . . . . . . . . . . bmse001252 5 13 . 2 2.3441 . . . . . . . . . . . bmse001252 5 14 . 1 30.0459 . . . . . . . . . . . bmse001252 5 14 . 2 1.5207 . . . . . . . . . . . bmse001252 5 15 . 1 22.8349 . . . . . . . . . . . bmse001252 5 15 . 2 0.9947 . . . . . . . . . . . bmse001252 5 16 . 1 16.4251 . . . . . . . . . . . bmse001252 5 16 . 2 1.6198 . . . . . . . . . . . bmse001252 5 stop_ save_