######################### # 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 bmse001271 _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 . . . . . . bmse001271 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 . . bmse001271 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 . . . bmse001271 1 2 . . . bmse001271 1 3 . . . bmse001271 1 4 . . . bmse001271 1 5 . . . bmse001271 1 6 . . . bmse001271 1 7 . . . bmse001271 1 8 . . . bmse001271 1 9 . . . bmse001271 1 10 . . . bmse001271 1 11 . . . bmse001271 1 12 . . . bmse001271 1 13 . . . bmse001271 1 14 . . . bmse001271 1 15 . . . bmse001271 1 16 . . . bmse001271 1 17 . . . bmse001271 1 18 . . . bmse001271 1 19 . . . bmse001271 1 20 . . . bmse001271 1 21 . . . bmse001271 1 22 . . . bmse001271 1 23 . . . bmse001271 1 24 . . . bmse001271 1 25 . . . bmse001271 1 26 . . . bmse001271 1 27 . . . bmse001271 1 28 . . . bmse001271 1 29 . . . bmse001271 1 30 . . . bmse001271 1 31 . . . bmse001271 1 32 . . . bmse001271 1 33 . . . bmse001271 1 34 . . . bmse001271 1 35 . . . bmse001271 1 36 . . . bmse001271 1 37 . . . bmse001271 1 38 . . . bmse001271 1 39 . . . bmse001271 1 40 . . . bmse001271 1 41 . . . bmse001271 1 42 . . . bmse001271 1 43 . . . bmse001271 1 44 . . . bmse001271 1 45 . . . bmse001271 1 46 . . . bmse001271 1 47 . . . bmse001271 1 48 . . . bmse001271 1 49 . . . bmse001271 1 50 . . . bmse001271 1 51 . . . bmse001271 1 52 . . . bmse001271 1 53 . . . bmse001271 1 54 . . . bmse001271 1 55 . . . bmse001271 1 56 . . . bmse001271 1 57 . . . bmse001271 1 58 . . . bmse001271 1 59 . . . bmse001271 1 60 . . . bmse001271 1 61 . . . bmse001271 1 62 . . . bmse001271 1 63 . . . bmse001271 1 64 . . . bmse001271 1 65 . . . bmse001271 1 66 . . . bmse001271 1 67 . . . bmse001271 1 68 . . . bmse001271 1 69 . . . bmse001271 1 70 . . . bmse001271 1 71 . . . bmse001271 1 72 . . . bmse001271 1 73 . . . bmse001271 1 74 . . . bmse001271 1 75 . . . bmse001271 1 76 . . . bmse001271 1 77 . . . bmse001271 1 78 . . . bmse001271 1 79 . . . bmse001271 1 80 . . . bmse001271 1 81 . . . bmse001271 1 82 . . . bmse001271 1 83 . . . bmse001271 1 84 . . . bmse001271 1 85 . . . bmse001271 1 86 . . . bmse001271 1 87 . . . bmse001271 1 88 . . . bmse001271 1 89 . . . bmse001271 1 90 . . . bmse001271 1 91 . . . bmse001271 1 92 . . . bmse001271 1 93 . . . bmse001271 1 94 . . . bmse001271 1 95 . . . bmse001271 1 96 . . . bmse001271 1 97 . . . bmse001271 1 98 . . . bmse001271 1 99 . . . bmse001271 1 100 . . . bmse001271 1 101 . . . bmse001271 1 102 . . . bmse001271 1 103 . . . bmse001271 1 104 . . . bmse001271 1 105 . . . bmse001271 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 . 0.64 . 'relative height' bmse001271 1 2 . 5.30 . 'relative height' bmse001271 1 3 . 1.47 . 'relative height' bmse001271 1 4 . 6.27 . 'relative height' bmse001271 1 5 . 4.87 . 'relative height' bmse001271 1 6 . 0.62 . 'relative height' bmse001271 1 7 . 1.15 . 'relative height' bmse001271 1 8 . 0.66 . 'relative height' bmse001271 1 9 . 0.85 . 'relative height' bmse001271 1 10 . 3.15 . 'relative height' bmse001271 1 11 . 0.97 . 'relative height' bmse001271 1 12 . 1.31 . 'relative height' bmse001271 1 13 . 2.23 . 'relative height' bmse001271 1 14 . 1.10 . 'relative height' bmse001271 1 15 . 4.71 . 'relative height' bmse001271 1 16 . 6.61 . 'relative height' bmse001271 1 17 . 1.12 . 'relative height' bmse001271 1 18 . 2.95 . 'relative height' bmse001271 1 19 . 0.78 . 'relative height' bmse001271 1 20 . 0.83 . 'relative height' bmse001271 1 21 . 0.91 . 'relative height' bmse001271 1 22 . 0.76 . 'relative height' bmse001271 1 23 . 0.55 . 'relative height' bmse001271 1 24 . 0.56 . 'relative height' bmse001271 1 25 . 0.67 . 'relative height' bmse001271 1 26 . 0.72 . 'relative height' bmse001271 1 27 . 1.30 . 'relative height' bmse001271 1 28 . 0.93 . 'relative height' bmse001271 1 29 . 1.06 . 'relative height' bmse001271 1 30 . 0.84 . 'relative height' bmse001271 1 31 . 0.75 . 'relative height' bmse001271 1 32 . 1.01 . 'relative height' bmse001271 1 33 . 0.91 . 'relative height' bmse001271 1 34 . 1.19 . 'relative height' bmse001271 1 35 . 1.23 . 'relative height' bmse001271 1 36 . 1.14 . 'relative height' bmse001271 1 37 . 0.94 . 'relative height' bmse001271 1 38 . 0.89 . 'relative height' bmse001271 1 39 . 1.16 . 'relative height' bmse001271 1 40 . 1.01 . 'relative height' bmse001271 1 41 . 1.58 . 'relative height' bmse001271 1 42 . 0.80 . 'relative height' bmse001271 1 43 . 0.75 . 'relative height' bmse001271 1 44 . 0.66 . 'relative height' bmse001271 1 45 . 0.96 . 'relative height' bmse001271 1 46 . 1.15 . 'relative height' bmse001271 1 47 . 1.34 . 'relative height' bmse001271 1 48 . 1.36 . 'relative height' bmse001271 1 49 . 0.96 . 'relative height' bmse001271 1 50 . 1.15 . 'relative height' bmse001271 1 51 . 0.87 . 'relative height' bmse001271 1 52 . 2.06 . 'relative height' bmse001271 1 53 . 1.97 . 'relative height' bmse001271 1 54 . 4.90 . 'relative height' bmse001271 1 55 . 2.27 . 'relative height' bmse001271 1 56 . 2.45 . 'relative height' bmse001271 1 57 . 0.30 . 'relative height' bmse001271 1 58 . 0.30 . 'relative height' bmse001271 1 59 . 0.36 . 'relative height' bmse001271 1 60 . 0.59 . 'relative height' bmse001271 1 61 . 0.76 . 'relative height' bmse001271 1 62 . 0.89 . 'relative height' bmse001271 1 63 . 0.82 . 'relative height' bmse001271 1 64 . 1.43 . 'relative height' bmse001271 1 65 . 1.27 . 'relative height' bmse001271 1 66 . 0.65 . 'relative height' bmse001271 1 67 . 1.11 . 'relative height' bmse001271 1 68 . 1.30 . 'relative height' bmse001271 1 69 . 0.73 . 'relative height' bmse001271 1 70 . 0.97 . 'relative height' bmse001271 1 71 . 1.32 . 'relative height' bmse001271 1 72 . 0.72 . 'relative height' bmse001271 1 73 . 0.91 . 'relative height' bmse001271 1 74 . 0.32 . 'relative height' bmse001271 1 75 . 0.64 . 'relative height' bmse001271 1 76 . 0.41 . 'relative height' bmse001271 1 77 . 0.81 . 'relative height' bmse001271 1 78 . 0.59 . 'relative height' bmse001271 1 79 . 0.99 . 'relative height' bmse001271 1 80 . 1.04 . 'relative height' bmse001271 1 81 . 1.25 . 'relative height' bmse001271 1 82 . 1.13 . 'relative height' bmse001271 1 83 . 1.03 . 'relative height' bmse001271 1 84 . 1.08 . 'relative height' bmse001271 1 85 . 1.21 . 'relative height' bmse001271 1 86 . 1.05 . 'relative height' bmse001271 1 87 . 0.95 . 'relative height' bmse001271 1 88 . 0.62 . 'relative height' bmse001271 1 89 . 0.85 . 'relative height' bmse001271 1 90 . 0.32 . 'relative height' bmse001271 1 91 . 0.47 . 'relative height' bmse001271 1 92 . 0.39 . 'relative height' bmse001271 1 93 . 1.04 . 'relative height' bmse001271 1 94 . 1.72 . 'relative height' bmse001271 1 95 . 1.69 . 'relative height' bmse001271 1 96 . 2.26 . 'relative height' bmse001271 1 97 . 1.91 . 'relative height' bmse001271 1 98 . 1.10 . 'relative height' bmse001271 1 99 . 0.46 . 'relative height' bmse001271 1 100 . 6.45 . 'relative height' bmse001271 1 101 . 14.14 . 'relative height' bmse001271 1 102 . 6.11 . 'relative height' bmse001271 1 103 . 6.87 . 'relative height' bmse001271 1 104 . 15.00 . 'relative height' bmse001271 1 105 . 6.53 . 'relative height' bmse001271 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 7.7980 . . . . . . . . . . . bmse001271 1 2 . 1 7.7923 . . . . . . . . . . . bmse001271 1 3 . 1 7.7819 . . . . . . . . . . . bmse001271 1 4 . 1 7.7781 . . . . . . . . . . . bmse001271 1 5 . 1 7.7753 . . . . . . . . . . . bmse001271 1 6 . 1 7.6404 . . . . . . . . . . . bmse001271 1 7 . 1 7.6381 . . . . . . . . . . . bmse001271 1 8 . 1 7.6356 . . . . . . . . . . . bmse001271 1 9 . 1 7.6268 . . . . . . . . . . . bmse001271 1 10 . 1 7.6231 . . . . . . . . . . . bmse001271 1 11 . 1 7.6196 . . . . . . . . . . . bmse001271 1 12 . 1 7.6107 . . . . . . . . . . . bmse001271 1 13 . 1 7.6082 . . . . . . . . . . . bmse001271 1 14 . 1 7.6057 . . . . . . . . . . . bmse001271 1 15 . 1 7.5438 . . . . . . . . . . . bmse001271 1 16 . 1 7.5280 . . . . . . . . . . . bmse001271 1 17 . 1 7.5163 . . . . . . . . . . . bmse001271 1 18 . 1 7.5130 . . . . . . . . . . . bmse001271 1 19 . 1 4.9581 . . . . . . . . . . . bmse001271 1 20 . 1 4.9495 . . . . . . . . . . . bmse001271 1 21 . 1 4.9383 . . . . . . . . . . . bmse001271 1 22 . 1 4.9296 . . . . . . . . . . . bmse001271 1 23 . 1 4.8452 . . . . . . . . . . . bmse001271 1 24 . 1 3.5775 . . . . . . . . . . . bmse001271 1 25 . 1 3.5649 . . . . . . . . . . . bmse001271 1 26 . 1 3.5585 . . . . . . . . . . . bmse001271 1 27 . 1 3.5470 . . . . . . . . . . . bmse001271 1 28 . 1 3.5355 . . . . . . . . . . . bmse001271 1 29 . 1 3.5287 . . . . . . . . . . . bmse001271 1 30 . 1 3.5162 . . . . . . . . . . . bmse001271 1 31 . 1 3.4987 . . . . . . . . . . . bmse001271 1 32 . 1 3.4856 . . . . . . . . . . . bmse001271 1 33 . 1 3.4818 . . . . . . . . . . . bmse001271 1 34 . 1 3.4711 . . . . . . . . . . . bmse001271 1 35 . 1 3.4584 . . . . . . . . . . . bmse001271 1 36 . 1 3.4553 . . . . . . . . . . . bmse001271 1 37 . 1 3.4417 . . . . . . . . . . . bmse001271 1 38 . 1 3.4297 . . . . . . . . . . . bmse001271 1 39 . 1 3.4182 . . . . . . . . . . . bmse001271 1 40 . 1 3.4106 . . . . . . . . . . . bmse001271 1 41 . 1 3.3995 . . . . . . . . . . . bmse001271 1 42 . 1 3.3886 . . . . . . . . . . . bmse001271 1 43 . 1 3.3812 . . . . . . . . . . . bmse001271 1 44 . 1 3.3696 . . . . . . . . . . . bmse001271 1 45 . 1 3.2150 . . . . . . . . . . . bmse001271 1 46 . 1 3.2023 . . . . . . . . . . . bmse001271 1 47 . 1 3.1980 . . . . . . . . . . . bmse001271 1 48 . 1 3.1856 . . . . . . . . . . . bmse001271 1 49 . 1 3.1756 . . . . . . . . . . . bmse001271 1 50 . 1 3.1709 . . . . . . . . . . . bmse001271 1 51 . 1 3.1584 . . . . . . . . . . . bmse001271 1 52 . 1 2.3738 . . . . . . . . . . . bmse001271 1 53 . 1 2.3716 . . . . . . . . . . . bmse001271 1 54 . 1 2.3570 . . . . . . . . . . . bmse001271 1 55 . 1 2.3450 . . . . . . . . . . . bmse001271 1 56 . 1 2.3421 . . . . . . . . . . . bmse001271 1 57 . 1 2.3251 . . . . . . . . . . . bmse001271 1 58 . 1 2.1135 . . . . . . . . . . . bmse001271 1 59 . 1 2.1048 . . . . . . . . . . . bmse001271 1 60 . 1 2.0984 . . . . . . . . . . . bmse001271 1 61 . 1 2.0894 . . . . . . . . . . . bmse001271 1 62 . 1 2.0848 . . . . . . . . . . . bmse001271 1 63 . 1 2.0757 . . . . . . . . . . . bmse001271 1 64 . 1 2.0697 . . . . . . . . . . . bmse001271 1 65 . 1 2.0610 . . . . . . . . . . . bmse001271 1 66 . 1 2.0545 . . . . . . . . . . . bmse001271 1 67 . 1 2.0454 . . . . . . . . . . . bmse001271 1 68 . 1 2.0314 . . . . . . . . . . . bmse001271 1 69 . 1 2.0255 . . . . . . . . . . . bmse001271 1 70 . 1 2.0172 . . . . . . . . . . . bmse001271 1 71 . 1 2.0116 . . . . . . . . . . . bmse001271 1 72 . 1 2.0027 . . . . . . . . . . . bmse001271 1 73 . 1 1.9976 . . . . . . . . . . . bmse001271 1 74 . 1 1.9892 . . . . . . . . . . . bmse001271 1 75 . 1 1.9830 . . . . . . . . . . . bmse001271 1 76 . 1 1.7992 . . . . . . . . . . . bmse001271 1 77 . 1 1.7847 . . . . . . . . . . . bmse001271 1 78 . 1 1.7808 . . . . . . . . . . . bmse001271 1 79 . 1 1.7701 . . . . . . . . . . . bmse001271 1 80 . 1 1.7661 . . . . . . . . . . . bmse001271 1 81 . 1 1.7576 . . . . . . . . . . . bmse001271 1 82 . 1 1.7518 . . . . . . . . . . . bmse001271 1 83 . 1 1.7458 . . . . . . . . . . . bmse001271 1 84 . 1 1.7429 . . . . . . . . . . . bmse001271 1 85 . 1 1.7386 . . . . . . . . . . . bmse001271 1 86 . 1 1.7312 . . . . . . . . . . . bmse001271 1 87 . 1 1.7268 . . . . . . . . . . . bmse001271 1 88 . 1 1.7162 . . . . . . . . . . . bmse001271 1 89 . 1 1.7121 . . . . . . . . . . . bmse001271 1 90 . 1 1.7046 . . . . . . . . . . . bmse001271 1 91 . 1 1.6975 . . . . . . . . . . . bmse001271 1 92 . 1 1.6132 . . . . . . . . . . . bmse001271 1 93 . 1 1.5985 . . . . . . . . . . . bmse001271 1 94 . 1 1.5858 . . . . . . . . . . . bmse001271 1 95 . 1 1.5839 . . . . . . . . . . . bmse001271 1 96 . 1 1.5708 . . . . . . . . . . . bmse001271 1 97 . 1 1.5549 . . . . . . . . . . . bmse001271 1 98 . 1 1.5414 . . . . . . . . . . . bmse001271 1 99 . 1 1.5273 . . . . . . . . . . . bmse001271 1 100 . 1 0.9578 . . . . . . . . . . . bmse001271 1 101 . 1 0.9431 . . . . . . . . . . . bmse001271 1 102 . 1 0.9282 . . . . . . . . . . . bmse001271 1 103 . 1 0.8740 . . . . . . . . . . . bmse001271 1 104 . 1 0.8592 . . . . . . . . . . . bmse001271 1 105 . 1 0.8443 . . . . . . . . . . . bmse001271 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 bmse001271 _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 . . . . . . bmse001271 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 . . bmse001271 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 . . . bmse001271 2 2 . . . bmse001271 2 3 . . . bmse001271 2 4 . . . bmse001271 2 5 . . . bmse001271 2 6 . . . bmse001271 2 7 . . . bmse001271 2 8 . . . bmse001271 2 9 . . . bmse001271 2 10 . . . bmse001271 2 11 . . . bmse001271 2 12 . . . bmse001271 2 13 . . . bmse001271 2 14 . . . bmse001271 2 15 . . . bmse001271 2 16 . . . bmse001271 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 . 5.40 . 'relative height' bmse001271 2 2 . 4.06 . 'relative height' bmse001271 2 3 . 3.39 . 'relative height' bmse001271 2 4 . 4.10 . 'relative height' bmse001271 2 5 . 2.88 . 'relative height' bmse001271 2 6 . 15.00 . 'relative height' bmse001271 2 7 . 10.71 . 'relative height' bmse001271 2 8 . 4.45 . 'relative height' bmse001271 2 9 . 3.01 . 'relative height' bmse001271 2 10 . 3.17 . 'relative height' bmse001271 2 11 . 3.96 . 'relative height' bmse001271 2 12 . 3.04 . 'relative height' bmse001271 2 13 . 4.76 . 'relative height' bmse001271 2 14 . 3.84 . 'relative height' bmse001271 2 15 . 9.81 . 'relative height' bmse001271 2 16 . 4.88 . 'relative height' bmse001271 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 . 1 184.1626 . . . . . . . . . . . bmse001271 2 2 . 1 175.9603 . . . . . . . . . . . bmse001271 2 3 . 1 173.5095 . . . . . . . . . . . bmse001271 2 4 . 1 135.7449 . . . . . . . . . . . bmse001271 2 5 . 1 135.0716 . . . . . . . . . . . bmse001271 2 6 . 1 131.4728 . . . . . . . . . . . bmse001271 2 7 . 1 129.9934 . . . . . . . . . . . bmse001271 2 8 . 1 53.5686 . . . . . . . . . . . bmse001271 2 9 . 1 52.3405 . . . . . . . . . . . bmse001271 2 10 . 1 50.8270 . . . . . . . . . . . bmse001271 2 11 . 1 36.1856 . . . . . . . . . . . bmse001271 2 12 . 1 30.4725 . . . . . . . . . . . bmse001271 2 13 . 1 24.2255 . . . . . . . . . . . bmse001271 2 14 . 1 22.9031 . . . . . . . . . . . bmse001271 2 15 . 1 13.2387 . . . . . . . . . . . bmse001271 2 16 . 1 13.1164 . . . . . . . . . . . bmse001271 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 . . . . 16 184.1626 1 . 1 1 1 BMET001271 C16 . . . bmse001271 2 2 1 . . . . 18 175.9603 1 . 1 1 1 BMET001271 C18 . . . bmse001271 2 3 1 . . . . 17 173.5095 1 . 1 1 1 BMET001271 C17 . . . bmse001271 2 4 1 . . . . 14 135.7449 1 . 1 1 1 BMET001271 C14 . . . bmse001271 2 5 1 . . . . 5 135.0716 1 . 1 1 1 BMET001271 C5 . . . bmse001271 2 6 1 . . . . 6 131.4728 1 . 1 1 1 BMET001271 C6 . . . bmse001271 2 7 1 . . . . 8 129.9934 1 . 1 1 1 BMET001271 C8 . . . bmse001271 2 8 1 . . . . 15 53.5686 1 . 1 1 1 BMET001271 C15 . . . bmse001271 2 9 1 . . . . 12 52.3405 1 . 1 1 1 BMET001271 C12 . . . bmse001271 2 10 1 . . . . 13 50.8270 1 . 1 1 1 BMET001271 C13 . . . bmse001271 2 11 1 . . . . 11 36.1856 1 . 1 1 1 BMET001271 C11 . . . bmse001271 2 12 1 . . . . 10 30.4725 1 . 1 1 1 BMET001271 C10 . . . bmse001271 2 13 1 . . . . 3 24.2255 1 . 1 1 1 BMET001271 C3 . . . bmse001271 2 14 1 . . . . 4 22.9031 1 . 1 1 1 BMET001271 C4 . . . bmse001271 2 15 1 . . . . 1 13.2387 1 . 1 1 1 BMET001271 C1 . . . bmse001271 2 16 1 . . . . 2 13.1164 1 . 1 1 1 BMET001271 C2 . . . bmse001271 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 bmse001271 _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 . . . . . . bmse001271 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 . . bmse001271 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 . . . bmse001271 3 2 . . . bmse001271 3 3 . . . bmse001271 3 4 . . . bmse001271 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 . 3.69 . 'relative height' bmse001271 3 2 . 15.00 . 'relative height' bmse001271 3 3 . 6.74 . 'relative height' bmse001271 3 4 . 4.80 . 'relative height' bmse001271 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 . 1 135.0278 . . . . . . . . . . . bmse001271 3 2 . 1 131.4288 . . . . . . . . . . . bmse001271 3 3 . 1 129.9535 . . . . . . . . . . . bmse001271 3 4 . 1 53.5266 . . . . . . . . . . . bmse001271 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 bmse001271 _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 . . . . . . bmse001271 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 . . bmse001271 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 . . . bmse001271 4 2 . . . bmse001271 4 3 . . . bmse001271 4 4 . . . bmse001271 4 5 . . . bmse001271 4 6 . . . bmse001271 4 7 . . . bmse001271 4 8 . . . bmse001271 4 9 . . . bmse001271 4 10 . . . bmse001271 4 11 . . . bmse001271 4 12 . . . bmse001271 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 . 4.00 . 'relative height' bmse001271 4 2 . 15.00 . 'relative height' bmse001271 4 3 . 6.28 . 'relative height' bmse001271 4 4 . 4.85 . 'relative height' bmse001271 4 5 . -3.78 . 'relative height' bmse001271 4 6 . -4.45 . 'relative height' bmse001271 4 7 . -5.32 . 'relative height' bmse001271 4 8 . -3.71 . 'relative height' bmse001271 4 9 . -5.89 . 'relative height' bmse001271 4 10 . -6.54 . 'relative height' bmse001271 4 11 . 7.68 . 'relative height' bmse001271 4 12 . 4.09 . 'relative height' bmse001271 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 . 1 135.0272 . . . . . . . . . . . bmse001271 4 2 . 1 131.4285 . . . . . . . . . . . bmse001271 4 3 . 1 129.9487 . . . . . . . . . . . bmse001271 4 4 . 1 53.5260 . . . . . . . . . . . bmse001271 4 5 . 1 52.2970 . . . . . . . . . . . bmse001271 4 6 . 1 50.7807 . . . . . . . . . . . bmse001271 4 7 . 1 36.1399 . . . . . . . . . . . bmse001271 4 8 . 1 30.4245 . . . . . . . . . . . bmse001271 4 9 . 1 24.1796 . . . . . . . . . . . bmse001271 4 10 . 1 22.8573 . . . . . . . . . . . bmse001271 4 11 . 1 13.1955 . . . . . . . . . . . bmse001271 4 12 . 1 13.0718 . . . . . . . . . . . bmse001271 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 bmse001271 _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 . . . . . . bmse001271 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001271 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 . . bmse001271 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 . . . bmse001271 5 2 . . . bmse001271 5 3 . . . bmse001271 5 4 . . . bmse001271 5 5 . . . bmse001271 5 6 . . . bmse001271 5 7 . . . bmse001271 5 8 . . . bmse001271 5 9 . . . bmse001271 5 10 . . . bmse001271 5 11 . . . bmse001271 5 12 . . . bmse001271 5 13 . . . bmse001271 5 14 . . . bmse001271 5 15 . . . bmse001271 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 . 118952.73 . 'relative height' bmse001271 5 2 . 263842.47 . 'relative height' bmse001271 5 3 . 297676.86 . 'relative height' bmse001271 5 4 . 165218.08 . 'relative height' bmse001271 5 5 . 100292.15 . 'relative height' bmse001271 5 6 . 100111.31 . 'relative height' bmse001271 5 7 . 114729.92 . 'relative height' bmse001271 5 8 . 111985.91 . 'relative height' bmse001271 5 9 . 280065.32 . 'relative height' bmse001271 5 10 . 86820.65 . 'relative height' bmse001271 5 11 . 100476.23 . 'relative height' bmse001271 5 12 . 116544.00 . 'relative height' bmse001271 5 13 . 132675.74 . 'relative height' bmse001271 5 14 . 214583.00 . 'relative height' bmse001271 5 15 . 226367.86 . 'relative height' bmse001271 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 . 1 134.9740 . . . . . . . . . . . bmse001271 5 1 . 2 7.6235 . . . . . . . . . . . bmse001271 5 2 . 1 131.6518 . . . . . . . . . . . bmse001271 5 2 . 2 7.5291 . . . . . . . . . . . bmse001271 5 3 . 1 130.0028 . . . . . . . . . . . bmse001271 5 3 . 2 7.7832 . . . . . . . . . . . bmse001271 5 4 . 1 53.7300 . . . . . . . . . . . bmse001271 5 4 . 2 4.9455 . . . . . . . . . . . bmse001271 5 5 . 1 52.5390 . . . . . . . . . . . bmse001271 5 5 . 2 3.4053 . . . . . . . . . . . bmse001271 5 6 . 1 52.5730 . . . . . . . . . . . bmse001271 5 6 . 2 3.5418 . . . . . . . . . . . bmse001271 5 7 . 1 50.9397 . . . . . . . . . . . bmse001271 5 7 . 2 3.4768 . . . . . . . . . . . bmse001271 5 8 . 1 50.9737 . . . . . . . . . . . bmse001271 5 8 . 2 3.1908 . . . . . . . . . . . bmse001271 5 9 . 1 36.2483 . . . . . . . . . . . bmse001271 5 9 . 2 2.3597 . . . . . . . . . . . bmse001271 5 10 . 1 30.6543 . . . . . . . . . . . bmse001271 5 10 . 2 2.0173 . . . . . . . . . . . bmse001271 5 11 . 1 30.6716 . . . . . . . . . . . bmse001271 5 11 . 2 2.0763 . . . . . . . . . . . bmse001271 5 12 . 1 24.3944 . . . . . . . . . . . bmse001271 5 12 . 2 1.7449 . . . . . . . . . . . bmse001271 5 13 . 1 22.9230 . . . . . . . . . . . bmse001271 5 13 . 2 1.5694 . . . . . . . . . . . bmse001271 5 14 . 1 13.3976 . . . . . . . . . . . bmse001271 5 14 . 2 0.8611 . . . . . . . . . . . bmse001271 5 15 . 1 13.2814 . . . . . . . . . . . bmse001271 5 15 . 2 0.9423 . . . . . . . . . . . bmse001271 5 stop_ save_