######################### # 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 bmse001220 _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 . . . . . . bmse001220 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 . . bmse001220 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 . . . bmse001220 1 2 . . . bmse001220 1 3 . . . bmse001220 1 4 . . . bmse001220 1 5 . . . bmse001220 1 6 . . . bmse001220 1 7 . . . bmse001220 1 8 . . . bmse001220 1 9 . . . bmse001220 1 10 . . . bmse001220 1 11 . . . bmse001220 1 12 . . . bmse001220 1 13 . . . bmse001220 1 14 . . . bmse001220 1 15 . . . bmse001220 1 16 . . . bmse001220 1 17 . . . bmse001220 1 18 . . . bmse001220 1 19 . . . bmse001220 1 20 . . . bmse001220 1 21 . . . bmse001220 1 22 . . . bmse001220 1 23 . . . bmse001220 1 24 . . . bmse001220 1 25 . . . bmse001220 1 26 . . . bmse001220 1 27 . . . bmse001220 1 28 . . . bmse001220 1 29 . . . bmse001220 1 30 . . . bmse001220 1 31 . . . bmse001220 1 32 . . . bmse001220 1 33 . . . bmse001220 1 34 . . . bmse001220 1 35 . . . bmse001220 1 36 . . . bmse001220 1 37 . . . bmse001220 1 38 . . . bmse001220 1 39 . . . bmse001220 1 40 . . . bmse001220 1 41 . . . bmse001220 1 42 . . . bmse001220 1 43 . . . bmse001220 1 44 . . . bmse001220 1 45 . . . bmse001220 1 46 . . . bmse001220 1 47 . . . bmse001220 1 48 . . . bmse001220 1 49 . . . bmse001220 1 50 . . . bmse001220 1 51 . . . bmse001220 1 52 . . . bmse001220 1 53 . . . bmse001220 1 54 . . . bmse001220 1 55 . . . bmse001220 1 56 . . . bmse001220 1 57 . . . bmse001220 1 58 . . . bmse001220 1 59 . . . bmse001220 1 60 . . . bmse001220 1 61 . . . bmse001220 1 62 . . . bmse001220 1 63 . . . bmse001220 1 64 . . . bmse001220 1 65 . . . bmse001220 1 66 . . . bmse001220 1 67 . . . bmse001220 1 68 . . . bmse001220 1 69 . . . bmse001220 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.29 . 'relative height' bmse001220 1 2 . 2.51 . 'relative height' bmse001220 1 3 . 1.72 . 'relative height' bmse001220 1 4 . 1.76 . 'relative height' bmse001220 1 5 . 3.00 . 'relative height' bmse001220 1 6 . 2.04 . 'relative height' bmse001220 1 7 . 2.19 . 'relative height' bmse001220 1 8 . 1.46 . 'relative height' bmse001220 1 9 . 1.12 . 'relative height' bmse001220 1 10 . 1.30 . 'relative height' bmse001220 1 11 . 1.04 . 'relative height' bmse001220 1 12 . 0.42 . 'relative height' bmse001220 1 13 . 0.45 . 'relative height' bmse001220 1 14 . 0.44 . 'relative height' bmse001220 1 15 . 0.39 . 'relative height' bmse001220 1 16 . 15.00 . 'relative height' bmse001220 1 17 . 14.53 . 'relative height' bmse001220 1 18 . 0.23 . 'relative height' bmse001220 1 19 . 0.77 . 'relative height' bmse001220 1 20 . 0.77 . 'relative height' bmse001220 1 21 . 0.99 . 'relative height' bmse001220 1 22 . 0.95 . 'relative height' bmse001220 1 23 . 1.11 . 'relative height' bmse001220 1 24 . 1.01 . 'relative height' bmse001220 1 25 . 0.60 . 'relative height' bmse001220 1 26 . 0.84 . 'relative height' bmse001220 1 27 . 0.50 . 'relative height' bmse001220 1 28 . 1.76 . 'relative height' bmse001220 1 29 . 0.41 . 'relative height' bmse001220 1 30 . 0.53 . 'relative height' bmse001220 1 31 . 0.56 . 'relative height' bmse001220 1 32 . 0.27 . 'relative height' bmse001220 1 33 . 0.42 . 'relative height' bmse001220 1 34 . 0.38 . 'relative height' bmse001220 1 35 . 0.29 . 'relative height' bmse001220 1 36 . 0.25 . 'relative height' bmse001220 1 37 . 0.50 . 'relative height' bmse001220 1 38 . 0.90 . 'relative height' bmse001220 1 39 . 0.61 . 'relative height' bmse001220 1 40 . 0.63 . 'relative height' bmse001220 1 41 . 1.33 . 'relative height' bmse001220 1 42 . 1.38 . 'relative height' bmse001220 1 43 . 0.94 . 'relative height' bmse001220 1 44 . 0.86 . 'relative height' bmse001220 1 45 . 0.23 . 'relative height' bmse001220 1 46 . 0.84 . 'relative height' bmse001220 1 47 . 0.48 . 'relative height' bmse001220 1 48 . 0.56 . 'relative height' bmse001220 1 49 . 0.65 . 'relative height' bmse001220 1 50 . 0.34 . 'relative height' bmse001220 1 51 . 1.01 . 'relative height' bmse001220 1 52 . 0.87 . 'relative height' bmse001220 1 53 . 0.54 . 'relative height' bmse001220 1 54 . 0.52 . 'relative height' bmse001220 1 55 . 0.61 . 'relative height' bmse001220 1 56 . 0.48 . 'relative height' bmse001220 1 57 . 0.55 . 'relative height' bmse001220 1 58 . 0.61 . 'relative height' bmse001220 1 59 . 0.41 . 'relative height' bmse001220 1 60 . 0.61 . 'relative height' bmse001220 1 61 . 0.55 . 'relative height' bmse001220 1 62 . 0.58 . 'relative height' bmse001220 1 63 . 1.02 . 'relative height' bmse001220 1 64 . 0.51 . 'relative height' bmse001220 1 65 . 1.16 . 'relative height' bmse001220 1 66 . 1.07 . 'relative height' bmse001220 1 67 . 0.44 . 'relative height' bmse001220 1 68 . 5.81 . 'relative height' bmse001220 1 69 . 5.60 . 'relative height' bmse001220 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 7.7026 . . . . . . . . . . . bmse001220 1 2 . 1 7.5604 . . . . . . . . . . . bmse001220 1 3 . 1 7.3252 . . . . . . . . . . . bmse001220 1 4 . 1 7.3081 . . . . . . . . . . . bmse001220 1 5 . 1 7.2602 . . . . . . . . . . . bmse001220 1 6 . 1 6.7892 . . . . . . . . . . . bmse001220 1 7 . 1 6.7849 . . . . . . . . . . . bmse001220 1 8 . 1 6.7528 . . . . . . . . . . . bmse001220 1 9 . 1 6.7483 . . . . . . . . . . . bmse001220 1 10 . 1 6.7357 . . . . . . . . . . . bmse001220 1 11 . 1 6.7312 . . . . . . . . . . . bmse001220 1 12 . 1 4.5131 . . . . . . . . . . . bmse001220 1 13 . 1 4.5008 . . . . . . . . . . . bmse001220 1 14 . 1 4.4924 . . . . . . . . . . . bmse001220 1 15 . 1 4.4801 . . . . . . . . . . . bmse001220 1 16 . 1 3.8270 . . . . . . . . . . . bmse001220 1 17 . 1 3.7471 . . . . . . . . . . . bmse001220 1 18 . 1 3.4879 . . . . . . . . . . . bmse001220 1 19 . 1 3.3291 . . . . . . . . . . . bmse001220 1 20 . 1 3.3059 . . . . . . . . . . . bmse001220 1 21 . 1 3.1055 . . . . . . . . . . . bmse001220 1 22 . 1 3.1021 . . . . . . . . . . . bmse001220 1 23 . 1 3.0809 . . . . . . . . . . . bmse001220 1 24 . 1 3.0776 . . . . . . . . . . . bmse001220 1 25 . 1 2.9513 . . . . . . . . . . . bmse001220 1 26 . 1 2.9399 . . . . . . . . . . . bmse001220 1 27 . 1 2.9310 . . . . . . . . . . . bmse001220 1 28 . 1 2.9203 . . . . . . . . . . . bmse001220 1 29 . 1 2.9045 . . . . . . . . . . . bmse001220 1 30 . 1 2.8970 . . . . . . . . . . . bmse001220 1 31 . 1 2.8921 . . . . . . . . . . . bmse001220 1 32 . 1 2.8799 . . . . . . . . . . . bmse001220 1 33 . 1 2.8744 . . . . . . . . . . . bmse001220 1 34 . 1 2.8693 . . . . . . . . . . . bmse001220 1 35 . 1 2.8626 . . . . . . . . . . . bmse001220 1 36 . 1 2.8577 . . . . . . . . . . . bmse001220 1 37 . 1 2.7735 . . . . . . . . . . . bmse001220 1 38 . 1 2.7645 . . . . . . . . . . . bmse001220 1 39 . 1 2.7553 . . . . . . . . . . . bmse001220 1 40 . 1 2.7496 . . . . . . . . . . . bmse001220 1 41 . 1 2.7378 . . . . . . . . . . . bmse001220 1 42 . 1 2.7306 . . . . . . . . . . . bmse001220 1 43 . 1 2.7128 . . . . . . . . . . . bmse001220 1 44 . 1 2.7058 . . . . . . . . . . . bmse001220 1 45 . 1 2.6796 . . . . . . . . . . . bmse001220 1 46 . 1 2.6663 . . . . . . . . . . . bmse001220 1 47 . 1 2.6394 . . . . . . . . . . . bmse001220 1 48 . 1 2.6324 . . . . . . . . . . . bmse001220 1 49 . 1 2.5642 . . . . . . . . . . . bmse001220 1 50 . 1 2.5521 . . . . . . . . . . . bmse001220 1 51 . 1 2.5422 . . . . . . . . . . . bmse001220 1 52 . 1 2.5337 . . . . . . . . . . . bmse001220 1 53 . 1 2.5200 . . . . . . . . . . . bmse001220 1 54 . 1 2.4885 . . . . . . . . . . . bmse001220 1 55 . 1 2.4824 . . . . . . . . . . . bmse001220 1 56 . 1 2.4747 . . . . . . . . . . . bmse001220 1 57 . 1 2.4626 . . . . . . . . . . . bmse001220 1 58 . 1 2.4565 . . . . . . . . . . . bmse001220 1 59 . 1 2.4490 . . . . . . . . . . . bmse001220 1 60 . 1 1.7045 . . . . . . . . . . . bmse001220 1 61 . 1 1.6939 . . . . . . . . . . . bmse001220 1 62 . 1 1.6844 . . . . . . . . . . . bmse001220 1 63 . 1 1.6171 . . . . . . . . . . . bmse001220 1 64 . 1 1.5550 . . . . . . . . . . . bmse001220 1 65 . 1 1.5308 . . . . . . . . . . . bmse001220 1 66 . 1 1.5059 . . . . . . . . . . . bmse001220 1 67 . 1 1.4817 . . . . . . . . . . . bmse001220 1 68 . 1 1.4052 . . . . . . . . . . . bmse001220 1 69 . 1 1.3928 . . . . . . . . . . . bmse001220 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 bmse001220 _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 . . . . . . bmse001220 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 . . bmse001220 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 . . . bmse001220 2 2 . . . bmse001220 2 3 . . . bmse001220 2 4 . . . bmse001220 2 5 . . . bmse001220 2 6 . . . bmse001220 2 7 . . . bmse001220 2 8 . . . bmse001220 2 9 . . . bmse001220 2 10 . . . bmse001220 2 11 . . . bmse001220 2 12 . . . bmse001220 2 13 . . . bmse001220 2 14 . . . bmse001220 2 15 . . . bmse001220 2 16 . . . bmse001220 2 17 . . . bmse001220 2 18 . . . bmse001220 2 19 . . . bmse001220 2 20 . . . bmse001220 2 21 . . . bmse001220 2 22 . . . bmse001220 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 . 0.58 . 'relative height' bmse001220 2 2 . 0.65 . 'relative height' bmse001220 2 3 . 1.03 . 'relative height' bmse001220 2 4 . 0.65 . 'relative height' bmse001220 2 5 . 0.66 . 'relative height' bmse001220 2 6 . 0.53 . 'relative height' bmse001220 2 7 . 1.11 . 'relative height' bmse001220 2 8 . 0.72 . 'relative height' bmse001220 2 9 . 1.06 . 'relative height' bmse001220 2 10 . 0.81 . 'relative height' bmse001220 2 11 . 1.13 . 'relative height' bmse001220 2 12 . 1.20 . 'relative height' bmse001220 2 13 . 1.24 . 'relative height' bmse001220 2 14 . 1.04 . 'relative height' bmse001220 2 15 . 1.34 . 'relative height' bmse001220 2 16 . 1.06 . 'relative height' bmse001220 2 17 . 1.26 . 'relative height' bmse001220 2 18 . 1.09 . 'relative height' bmse001220 2 19 . 1.06 . 'relative height' bmse001220 2 20 . 1.18 . 'relative height' bmse001220 2 21 . 1.10 . 'relative height' bmse001220 2 22 . 1.16 . 'relative height' bmse001220 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 . 1 168.0114 . . . . . . . . . . . bmse001220 2 2 . 1 155.9987 . . . . . . . . . . . bmse001220 2 3 . 1 155.7413 . . . . . . . . . . . bmse001220 2 4 . 1 136.7051 . . . . . . . . . . . bmse001220 2 5 . 1 133.2917 . . . . . . . . . . . bmse001220 2 6 . 1 121.6706 . . . . . . . . . . . bmse001220 2 7 . 1 118.5777 . . . . . . . . . . . bmse001220 2 8 . 1 109.5308 . . . . . . . . . . . bmse001220 2 9 . 1 108.7748 . . . . . . . . . . . bmse001220 2 10 . 1 107.8476 . . . . . . . . . . . bmse001220 2 11 . 1 94.9272 . . . . . . . . . . . bmse001220 2 12 . 1 72.4884 . . . . . . . . . . . bmse001220 2 13 . 1 59.8019 . . . . . . . . . . . bmse001220 2 14 . 1 56.2501 . . . . . . . . . . . bmse001220 2 15 . 1 55.7278 . . . . . . . . . . . bmse001220 2 16 . 1 53.5322 . . . . . . . . . . . bmse001220 2 17 . 1 51.1355 . . . . . . . . . . . bmse001220 2 18 . 1 38.3989 . . . . . . . . . . . bmse001220 2 19 . 1 34.2690 . . . . . . . . . . . bmse001220 2 20 . 1 31.3077 . . . . . . . . . . . bmse001220 2 21 . 1 21.7717 . . . . . . . . . . . bmse001220 2 22 . 1 18.5137 . . . . . . . . . . . bmse001220 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 . . . . 22 168.0114 1 . 1 1 1 BMET001220 C22 . . . bmse001220 2 2 1 . . . . 13 155.9987 1 . 1 1 1 BMET001220 C13 . . . bmse001220 2 3 1 . . . . 11 155.7413 1 . 1 1 1 BMET001220 C11 . . . bmse001220 2 4 1 . . . . 19 136.7051 1 . 1 1 1 BMET001220 C19 . . . bmse001220 2 5 1 . . . . 21 133.2917 1 . 1 1 1 BMET001220 C21 . . . bmse001220 2 6 1 . . . . 14 121.6706 1 . 1 1 1 BMET001220 C14 . . . bmse001220 2 7 1 . . . . 5 118.5777 1 . 1 1 1 BMET001220 C5 . . . bmse001220 2 8 1 . . . . 18 109.5308 1 . 1 1 1 BMET001220 C18 . . . bmse001220 2 9 1 . . . . 4 108.7748 1 . 1 1 1 BMET001220 C4 . . . bmse001220 2 10 1 . . . . 15 107.8476 1 . 1 1 1 BMET001220 C15 . . . bmse001220 2 11 1 . . . . 8 94.9272 1 . 1 1 1 BMET001220 C8 . . . bmse001220 2 12 1 . . . . 12 72.4884 1 . 1 1 1 BMET001220 C12 . . . bmse001220 2 13 1 . . . . 20 59.8019 1 . 1 1 1 BMET001220 C20 . . . bmse001220 2 14 1 . . . . 10 56.2501 1 . 1 1 1 BMET001220 C10 . . . bmse001220 2 15 1 . . . . 2 55.7278 1 . 1 1 1 BMET001220 C2 . . . bmse001220 2 16 1 . . . . 7 53.5322 1 . 1 1 1 BMET001220 C7 . . . bmse001220 2 17 1 . . . . 3 51.1355 1 . 1 1 1 BMET001220 C3 . . . bmse001220 2 18 1 . . . . 17 38.3989 1 . 1 1 1 BMET001220 C17 . . . bmse001220 2 19 1 . . . . 9 34.2690 1 . 1 1 1 BMET001220 C9 . . . bmse001220 2 20 1 . . . . 16 31.3077 1 . 1 1 1 BMET001220 C16 . . . bmse001220 2 21 1 . . . . 6 21.7717 1 . 1 1 1 BMET001220 C6 . . . bmse001220 2 22 1 . . . . 1 18.5137 1 . 1 1 1 BMET001220 C1 . . . bmse001220 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 bmse001220 _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 . . . . . . bmse001220 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 . . bmse001220 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 . . . bmse001220 3 2 . . . bmse001220 3 3 . . . bmse001220 3 4 . . . bmse001220 3 5 . . . bmse001220 3 6 . . . bmse001220 3 7 . . . bmse001220 3 8 . . . bmse001220 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 . 9.76 . 'relative height' bmse001220 3 2 . 13.16 . 'relative height' bmse001220 3 3 . 14.04 . 'relative height' bmse001220 3 4 . 14.04 . 'relative height' bmse001220 3 5 . 13.32 . 'relative height' bmse001220 3 6 . 14.84 . 'relative height' bmse001220 3 7 . 12.92 . 'relative height' bmse001220 3 8 . 15.00 . 'relative height' bmse001220 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 . 1 155.7400 . . . . . . . . . . . bmse001220 3 2 . 1 118.5775 . . . . . . . . . . . bmse001220 3 3 . 1 108.7764 . . . . . . . . . . . bmse001220 3 4 . 1 94.9298 . . . . . . . . . . . bmse001220 3 5 . 1 72.4905 . . . . . . . . . . . bmse001220 3 6 . 1 59.8035 . . . . . . . . . . . bmse001220 3 7 . 1 38.4019 . . . . . . . . . . . bmse001220 3 8 . 1 31.3093 . . . . . . . . . . . bmse001220 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 bmse001220 _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 . . . . . . bmse001220 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 . . bmse001220 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 . . . bmse001220 4 2 . . . bmse001220 4 3 . . . bmse001220 4 4 . . . bmse001220 4 5 . . . bmse001220 4 6 . . . bmse001220 4 7 . . . bmse001220 4 8 . . . bmse001220 4 9 . . . bmse001220 4 10 . . . bmse001220 4 11 . . . bmse001220 4 12 . . . bmse001220 4 13 . . . bmse001220 4 14 . . . bmse001220 4 15 . . . bmse001220 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 . 6.38 . 'relative height' bmse001220 4 2 . 7.51 . 'relative height' bmse001220 4 3 . 10.27 . 'relative height' bmse001220 4 4 . 8.78 . 'relative height' bmse001220 4 5 . 6.73 . 'relative height' bmse001220 4 6 . 11.31 . 'relative height' bmse001220 4 7 . -9.14 . 'relative height' bmse001220 4 8 . 11.82 . 'relative height' bmse001220 4 9 . -10.58 . 'relative height' bmse001220 4 10 . 15.00 . 'relative height' bmse001220 4 11 . 7.33 . 'relative height' bmse001220 4 12 . -11.49 . 'relative height' bmse001220 4 13 . 11.40 . 'relative height' bmse001220 4 14 . -8.77 . 'relative height' bmse001220 4 15 . 11.39 . 'relative height' bmse001220 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 . 1 155.7411 . . . . . . . . . . . bmse001220 4 2 . 1 118.5765 . . . . . . . . . . . bmse001220 4 3 . 1 108.7764 . . . . . . . . . . . bmse001220 4 4 . 1 94.9303 . . . . . . . . . . . bmse001220 4 5 . 1 72.4900 . . . . . . . . . . . bmse001220 4 6 . 1 59.8024 . . . . . . . . . . . bmse001220 4 7 . 1 56.2520 . . . . . . . . . . . bmse001220 4 8 . 1 55.7271 . . . . . . . . . . . bmse001220 4 9 . 1 53.5307 . . . . . . . . . . . bmse001220 4 10 . 1 51.1374 . . . . . . . . . . . bmse001220 4 11 . 1 38.3985 . . . . . . . . . . . bmse001220 4 12 . 1 34.2712 . . . . . . . . . . . bmse001220 4 13 . 1 31.3083 . . . . . . . . . . . bmse001220 4 14 . 1 21.7749 . . . . . . . . . . . bmse001220 4 15 . 1 18.5159 . . . . . . . . . . . bmse001220 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 bmse001220 _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 . . . . . . bmse001220 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001220 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 . . bmse001220 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 . . . bmse001220 5 2 . . . bmse001220 5 3 . . . bmse001220 5 4 . . . bmse001220 5 5 . . . bmse001220 5 6 . . . bmse001220 5 7 . . . bmse001220 5 8 . . . bmse001220 5 9 . . . bmse001220 5 10 . . . bmse001220 5 11 . . . bmse001220 5 12 . . . bmse001220 5 13 . . . bmse001220 5 14 . . . bmse001220 5 15 . . . bmse001220 5 16 . . . bmse001220 5 17 . . . bmse001220 5 18 . . . bmse001220 5 19 . . . bmse001220 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 . 26633.01 . 'relative height' bmse001220 5 2 . 161103.09 . 'relative height' bmse001220 5 3 . 176154.97 . 'relative height' bmse001220 5 4 . 128582.23 . 'relative height' bmse001220 5 5 . 176192.38 . 'relative height' bmse001220 5 6 . 135247.99 . 'relative height' bmse001220 5 7 . 131311.20 . 'relative height' bmse001220 5 8 . 116995.22 . 'relative height' bmse001220 5 9 . 113515.16 . 'relative height' bmse001220 5 10 . 168689.05 . 'relative height' bmse001220 5 11 . 504660.18 . 'relative height' bmse001220 5 12 . 491768.73 . 'relative height' bmse001220 5 13 . 132548.45 . 'relative height' bmse001220 5 14 . 84241.03 . 'relative height' bmse001220 5 15 . 110670.49 . 'relative height' bmse001220 5 16 . 120938.90 . 'relative height' bmse001220 5 17 . 88430.62 . 'relative height' bmse001220 5 18 . 71356.22 . 'relative height' bmse001220 5 19 . 234240.64 . 'relative height' bmse001220 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 . 1 155.8841 . . . . . . . . . . . bmse001220 5 1 . 2 7.5457 . . . . . . . . . . . bmse001220 5 2 . 1 118.4515 . . . . . . . . . . . bmse001220 5 2 . 2 7.3145 . . . . . . . . . . . bmse001220 5 3 . 1 108.6508 . . . . . . . . . . . bmse001220 5 3 . 2 6.7427 . . . . . . . . . . . bmse001220 5 4 . 1 94.8910 . . . . . . . . . . . bmse001220 5 4 . 2 6.7874 . . . . . . . . . . . bmse001220 5 5 . 1 72.4384 . . . . . . . . . . . bmse001220 5 5 . 2 4.4875 . . . . . . . . . . . bmse001220 5 6 . 1 59.8373 . . . . . . . . . . . bmse001220 5 6 . 2 3.3099 . . . . . . . . . . . bmse001220 5 7 . 1 56.3175 . . . . . . . . . . . bmse001220 5 7 . 2 3.0872 . . . . . . . . . . . bmse001220 5 8 . 1 56.3175 . . . . . . . . . . . bmse001220 5 8 . 2 2.7234 . . . . . . . . . . . bmse001220 5 9 . 1 53.5016 . . . . . . . . . . . bmse001220 5 9 . 2 2.5370 . . . . . . . . . . . bmse001220 5 10 . 1 53.4312 . . . . . . . . . . . bmse001220 5 10 . 2 2.9280 . . . . . . . . . . . bmse001220 5 11 . 1 55.6839 . . . . . . . . . . . bmse001220 5 11 . 2 3.8192 . . . . . . . . . . . bmse001220 5 12 . 1 51.1081 . . . . . . . . . . . bmse001220 5 12 . 2 3.7373 . . . . . . . . . . . bmse001220 5 13 . 1 38.3923 . . . . . . . . . . . bmse001220 5 13 . 2 1.6887 . . . . . . . . . . . bmse001220 5 14 . 1 34.2718 . . . . . . . . . . . bmse001220 5 14 . 2 1.5115 . . . . . . . . . . . bmse001220 5 15 . 1 34.2718 . . . . . . . . . . . bmse001220 5 15 . 2 2.4625 . . . . . . . . . . . bmse001220 5 16 . 1 31.3286 . . . . . . . . . . . bmse001220 5 16 . 2 2.7446 . . . . . . . . . . . bmse001220 5 17 . 1 21.8450 . . . . . . . . . . . bmse001220 5 17 . 2 2.6397 . . . . . . . . . . . bmse001220 5 18 . 1 21.7796 . . . . . . . . . . . bmse001220 5 18 . 2 2.8892 . . . . . . . . . . . bmse001220 5 19 . 1 18.5748 . . . . . . . . . . . bmse001220 5 19 . 2 1.3958 . . . . . . . . . . . bmse001220 5 stop_ save_