######################### # 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 bmse001284 _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 . . . . . . bmse001284 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 . . bmse001284 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 2 . . . bmse001284 1 3 . . . bmse001284 1 4 . . . bmse001284 1 5 . . . bmse001284 1 6 . . . bmse001284 1 7 . . . bmse001284 1 8 . . . bmse001284 1 9 . . . bmse001284 1 10 . . . bmse001284 1 11 . . . bmse001284 1 12 . . . bmse001284 1 13 . . . bmse001284 1 14 . . . bmse001284 1 15 . . . bmse001284 1 16 . . . bmse001284 1 17 . . . bmse001284 1 18 . . . bmse001284 1 19 . . . bmse001284 1 20 . . . bmse001284 1 21 . . . bmse001284 1 22 . . . bmse001284 1 23 . . . bmse001284 1 24 . . . bmse001284 1 25 . . . bmse001284 1 26 . . . bmse001284 1 27 . . . bmse001284 1 28 . . . bmse001284 1 29 . . . bmse001284 1 30 . . . bmse001284 1 31 . . . bmse001284 1 32 . . . bmse001284 1 33 . . . bmse001284 1 34 . . . bmse001284 1 35 . . . bmse001284 1 36 . . . bmse001284 1 37 . . . bmse001284 1 38 . . . bmse001284 1 39 . . . bmse001284 1 40 . . . bmse001284 1 41 . . . bmse001284 1 42 . . . bmse001284 1 43 . . . bmse001284 1 44 . . . bmse001284 1 45 . . . bmse001284 1 46 . . . bmse001284 1 47 . . . bmse001284 1 48 . . . bmse001284 1 49 . . . bmse001284 1 50 . . . bmse001284 1 51 . . . bmse001284 1 52 . . . bmse001284 1 53 . . . bmse001284 1 54 . . . bmse001284 1 55 . . . bmse001284 1 56 . . . bmse001284 1 57 . . . bmse001284 1 58 . . . bmse001284 1 59 . . . bmse001284 1 60 . . . bmse001284 1 61 . . . bmse001284 1 62 . . . bmse001284 1 63 . . . bmse001284 1 64 . . . bmse001284 1 65 . . . bmse001284 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 2 . 0.08 . 'relative height' bmse001284 1 3 . 0.09 . 'relative height' bmse001284 1 4 . 0.12 . 'relative height' bmse001284 1 5 . 0.61 . 'relative height' bmse001284 1 6 . 0.45 . 'relative height' bmse001284 1 7 . 0.42 . 'relative height' bmse001284 1 8 . 1.47 . 'relative height' bmse001284 1 9 . 0.53 . 'relative height' bmse001284 1 10 . 0.18 . 'relative height' bmse001284 1 11 . 0.19 . 'relative height' bmse001284 1 12 . 0.13 . 'relative height' bmse001284 1 13 . 0.13 . 'relative height' bmse001284 1 14 . 0.13 . 'relative height' bmse001284 1 15 . 0.14 . 'relative height' bmse001284 1 16 . 0.18 . 'relative height' bmse001284 1 17 . 0.30 . 'relative height' bmse001284 1 18 . 0.28 . 'relative height' bmse001284 1 19 . 0.12 . 'relative height' bmse001284 1 20 . 0.11 . 'relative height' bmse001284 1 21 . 1.37 . 'relative height' bmse001284 1 22 . 1.11 . 'relative height' bmse001284 1 23 . 0.16 . 'relative height' bmse001284 1 24 . 0.11 . 'relative height' bmse001284 1 25 . 0.92 . 'relative height' bmse001284 1 26 . 0.21 . 'relative height' bmse001284 1 27 . 2.04 . 'relative height' bmse001284 1 28 . 0.13 . 'relative height' bmse001284 1 29 . 0.14 . 'relative height' bmse001284 1 30 . 0.44 . 'relative height' bmse001284 1 31 . 1.24 . 'relative height' bmse001284 1 32 . 1.00 . 'relative height' bmse001284 1 33 . 0.20 . 'relative height' bmse001284 1 34 . 0.54 . 'relative height' bmse001284 1 35 . 0.46 . 'relative height' bmse001284 1 36 . 0.43 . 'relative height' bmse001284 1 37 . 1.18 . 'relative height' bmse001284 1 38 . 0.45 . 'relative height' bmse001284 1 39 . 1.23 . 'relative height' bmse001284 1 40 . 0.45 . 'relative height' bmse001284 1 41 . 0.36 . 'relative height' bmse001284 1 42 . 1.26 . 'relative height' bmse001284 1 43 . 0.44 . 'relative height' bmse001284 1 44 . 0.34 . 'relative height' bmse001284 1 45 . 1.24 . 'relative height' bmse001284 1 46 . 0.26 . 'relative height' bmse001284 1 47 . 0.29 . 'relative height' bmse001284 1 48 . 0.25 . 'relative height' bmse001284 1 49 . 0.50 . 'relative height' bmse001284 1 50 . 0.55 . 'relative height' bmse001284 1 51 . 0.41 . 'relative height' bmse001284 1 52 . 0.26 . 'relative height' bmse001284 1 53 . 0.27 . 'relative height' bmse001284 1 54 . 0.60 . 'relative height' bmse001284 1 55 . 0.49 . 'relative height' bmse001284 1 56 . 1.52 . 'relative height' bmse001284 1 57 . 1.46 . 'relative height' bmse001284 1 58 . 0.24 . 'relative height' bmse001284 1 59 . 4.66 . 'relative height' bmse001284 1 60 . 0.10 . 'relative height' bmse001284 1 61 . 0.11 . 'relative height' bmse001284 1 62 . 4.74 . 'relative height' bmse001284 1 63 . 0.09 . 'relative height' bmse001284 1 64 . 5.55 . 'relative height' bmse001284 1 65 . 15.00 . 'relative height' bmse001284 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 2 . 1 7.9397 . . . . . . . . . . . bmse001284 1 3 . 1 7.9363 . . . . . . . . . . . bmse001284 1 4 . 1 7.9298 . . . . . . . . . . . bmse001284 1 5 . 1 7.9224 . . . . . . . . . . . bmse001284 1 6 . 1 7.9191 . . . . . . . . . . . bmse001284 1 7 . 1 7.9172 . . . . . . . . . . . bmse001284 1 8 . 1 7.9115 . . . . . . . . . . . bmse001284 1 9 . 1 7.9082 . . . . . . . . . . . bmse001284 1 10 . 1 7.4216 . . . . . . . . . . . bmse001284 1 11 . 1 7.4207 . . . . . . . . . . . bmse001284 1 12 . 1 7.4146 . . . . . . . . . . . bmse001284 1 13 . 1 7.4130 . . . . . . . . . . . bmse001284 1 14 . 1 7.4105 . . . . . . . . . . . bmse001284 1 15 . 1 7.4050 . . . . . . . . . . . bmse001284 1 16 . 1 7.4006 . . . . . . . . . . . bmse001284 1 17 . 1 7.3950 . . . . . . . . . . . bmse001284 1 18 . 1 7.3860 . . . . . . . . . . . bmse001284 1 19 . 1 7.3562 . . . . . . . . . . . bmse001284 1 20 . 1 7.3389 . . . . . . . . . . . bmse001284 1 21 . 1 7.0055 . . . . . . . . . . . bmse001284 1 22 . 1 7.0016 . . . . . . . . . . . bmse001284 1 23 . 1 6.9145 . . . . . . . . . . . bmse001284 1 24 . 1 6.9100 . . . . . . . . . . . bmse001284 1 25 . 1 6.9012 . . . . . . . . . . . bmse001284 1 26 . 1 6.8973 . . . . . . . . . . . bmse001284 1 27 . 1 6.8850 . . . . . . . . . . . bmse001284 1 28 . 1 6.8792 . . . . . . . . . . . bmse001284 1 29 . 1 6.8752 . . . . . . . . . . . bmse001284 1 30 . 1 6.8689 . . . . . . . . . . . bmse001284 1 31 . 1 6.8636 . . . . . . . . . . . bmse001284 1 32 . 1 6.8596 . . . . . . . . . . . bmse001284 1 33 . 1 6.8527 . . . . . . . . . . . bmse001284 1 34 . 1 6.8474 . . . . . . . . . . . bmse001284 1 35 . 1 6.8434 . . . . . . . . . . . bmse001284 1 36 . 1 6.7293 . . . . . . . . . . . bmse001284 1 37 . 1 6.7233 . . . . . . . . . . . bmse001284 1 38 . 1 6.7094 . . . . . . . . . . . bmse001284 1 39 . 1 6.7034 . . . . . . . . . . . bmse001284 1 40 . 1 5.6315 . . . . . . . . . . . bmse001284 1 41 . 1 5.6292 . . . . . . . . . . . bmse001284 1 42 . 1 5.6246 . . . . . . . . . . . bmse001284 1 43 . 1 5.6115 . . . . . . . . . . . bmse001284 1 44 . 1 5.6093 . . . . . . . . . . . bmse001284 1 45 . 1 5.6047 . . . . . . . . . . . bmse001284 1 46 . 1 5.2423 . . . . . . . . . . . bmse001284 1 47 . 1 5.2398 . . . . . . . . . . . bmse001284 1 48 . 1 5.2371 . . . . . . . . . . . bmse001284 1 49 . 1 5.2278 . . . . . . . . . . . bmse001284 1 50 . 1 5.2251 . . . . . . . . . . . bmse001284 1 51 . 1 5.2225 . . . . . . . . . . . bmse001284 1 52 . 1 5.2131 . . . . . . . . . . . bmse001284 1 53 . 1 5.2106 . . . . . . . . . . . bmse001284 1 54 . 1 3.3647 . . . . . . . . . . . bmse001284 1 55 . 1 3.3616 . . . . . . . . . . . bmse001284 1 56 . 1 3.3506 . . . . . . . . . . . bmse001284 1 57 . 1 3.3361 . . . . . . . . . . . bmse001284 1 58 . 1 1.8309 . . . . . . . . . . . bmse001284 1 59 . 1 1.8111 . . . . . . . . . . . bmse001284 1 60 . 1 1.7376 . . . . . . . . . . . bmse001284 1 61 . 1 1.7232 . . . . . . . . . . . bmse001284 1 62 . 1 1.6824 . . . . . . . . . . . bmse001284 1 63 . 1 1.6098 . . . . . . . . . . . bmse001284 1 64 . 1 1.4885 . . . . . . . . . . . bmse001284 1 65 . 1 1.4840 . . . . . . . . . . . bmse001284 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 bmse001284 _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 . . . . . . bmse001284 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 . . bmse001284 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 . . . bmse001284 2 2 . . . bmse001284 2 3 . . . bmse001284 2 4 . . . bmse001284 2 5 . . . bmse001284 2 6 . . . bmse001284 2 7 . . . bmse001284 2 8 . . . bmse001284 2 9 . . . bmse001284 2 10 . . . bmse001284 2 11 . . . bmse001284 2 12 . . . bmse001284 2 13 . . . bmse001284 2 14 . . . bmse001284 2 15 . . . bmse001284 2 16 . . . bmse001284 2 17 . . . bmse001284 2 18 . . . bmse001284 2 19 . . . bmse001284 2 20 . . . bmse001284 2 21 . . . bmse001284 2 22 . . . bmse001284 2 23 . . . bmse001284 2 24 . . . bmse001284 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 . 0.49 . 'relative height' bmse001284 2 2 . 0.66 . 'relative height' bmse001284 2 3 . 0.76 . 'relative height' bmse001284 2 4 . 0.75 . 'relative height' bmse001284 2 5 . 0.55 . 'relative height' bmse001284 2 6 . 0.36 . 'relative height' bmse001284 2 7 . 0.26 . 'relative height' bmse001284 2 8 . 0.64 . 'relative height' bmse001284 2 9 . 1.55 . 'relative height' bmse001284 2 10 . 0.74 . 'relative height' bmse001284 2 11 . 0.56 . 'relative height' bmse001284 2 12 . 1.74 . 'relative height' bmse001284 2 13 . 1.27 . 'relative height' bmse001284 2 14 . 0.97 . 'relative height' bmse001284 2 15 . 1.03 . 'relative height' bmse001284 2 16 . 1.28 . 'relative height' bmse001284 2 17 . 0.82 . 'relative height' bmse001284 2 18 . 0.59 . 'relative height' bmse001284 2 19 . 0.62 . 'relative height' bmse001284 2 20 . 1.39 . 'relative height' bmse001284 2 21 . 2.13 . 'relative height' bmse001284 2 22 . 0.94 . 'relative height' bmse001284 2 23 . 1.31 . 'relative height' bmse001284 2 24 . 0.87 . 'relative height' bmse001284 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 . 1 181.4216 . . . . . . . . . . . bmse001284 2 2 . 1 158.9979 . . . . . . . . . . . bmse001284 2 3 . 1 157.4723 . . . . . . . . . . . bmse001284 2 4 . 1 152.8976 . . . . . . . . . . . bmse001284 2 5 . 1 150.7549 . . . . . . . . . . . bmse001284 2 6 . 1 145.3920 . . . . . . . . . . . bmse001284 2 7 . 1 144.7727 . . . . . . . . . . . bmse001284 2 8 . 1 131.8174 . . . . . . . . . . . bmse001284 2 9 . 1 127.4474 . . . . . . . . . . . bmse001284 2 10 . 1 123.8948 . . . . . . . . . . . bmse001284 2 11 . 1 122.7380 . . . . . . . . . . . bmse001284 2 12 . 1 122.0222 . . . . . . . . . . . bmse001284 2 13 . 1 121.0672 . . . . . . . . . . . bmse001284 2 14 . 1 116.2567 . . . . . . . . . . . bmse001284 2 15 . 1 115.4917 . . . . . . . . . . . bmse001284 2 16 . 1 115.0614 . . . . . . . . . . . bmse001284 2 17 . 1 112.9267 . . . . . . . . . . . bmse001284 2 18 . 1 105.6937 . . . . . . . . . . . bmse001284 2 19 . 1 101.1002 . . . . . . . . . . . bmse001284 2 20 . 1 78.1649 . . . . . . . . . . . bmse001284 2 21 . 1 28.1757 . . . . . . . . . . . bmse001284 2 22 . 1 25.8408 . . . . . . . . . . . bmse001284 2 23 . 1 21.4081 . . . . . . . . . . . bmse001284 2 24 . 1 17.9602 . . . . . . . . . . . bmse001284 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 . . . . 22 181.4216 1 . 1 1 1 BMET001284 C22 . . . bmse001284 2 2 1 . . . . 21 158.9979 1 . 1 1 1 BMET001284 C21 . . . bmse001284 2 3 1 . . . . 23 157.4723 1 . 1 1 1 BMET001284 C23 . . . bmse001284 2 4 1 . . . . 12 152.8976 1 . 1 1 1 BMET001284 C12 . . . bmse001284 2 5 1 . . . . 24 150.7549 1 . 1 1 1 BMET001284 C24 . . . bmse001284 2 8 1 . . . . 13 131.8174 1 . 1 1 1 BMET001284 C13 . . . bmse001284 2 9 1 . . . . 10 127.4474 1 . 1 1 1 BMET001284 C10 . . . bmse001284 2 10 1 . . . . 17 123.8948 1 . 1 1 1 BMET001284 C17 . . . bmse001284 2 11 1 . . . . 14 122.7380 1 . 1 1 1 BMET001284 C14 . . . bmse001284 2 12 1 . . . . 5 122.0222 1 . 1 1 1 BMET001284 C5 . . . bmse001284 2 13 1 . . . . 6 121.0672 1 . 1 1 1 BMET001284 C6 . . . bmse001284 2 14 1 . . . . 11 116.2567 1 . 1 1 1 BMET001284 C11 . . . bmse001284 2 15 1 . . . . 8 115.4917 1 . 1 1 1 BMET001284 C8 . . . bmse001284 2 16 1 . . . . 9 115.0614 1 . 1 1 1 BMET001284 C9 . . . bmse001284 2 17 1 . . . . 15 112.9267 1 . 1 1 1 BMET001284 C15 . . . bmse001284 2 18 1 . . . . 20 105.6937 1 . 1 1 1 BMET001284 C20 . . . bmse001284 2 19 1 . . . . 16 101.1002 1 . 1 1 1 BMET001284 C16 . . . bmse001284 2 20 1 . . . . 25 78.1649 1 . 1 1 1 BMET001284 C25 . . . bmse001284 2 21 1 . . . . 3 28.1757 1 . 1 1 1 BMET001284 C3 . . . bmse001284 2 22 1 . . . . 2 25.8408 1 . 1 1 1 BMET001284 C2 . . . bmse001284 2 23 1 . . . . 7 21.4081 1 . 1 1 1 BMET001284 C7 . . . bmse001284 2 24 1 . . . . 1 17.9602 1 . 1 1 1 BMET001284 C1 . . . bmse001284 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 bmse001284 _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 . . . . . . bmse001284 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 . . bmse001284 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 . . . bmse001284 3 2 . . . bmse001284 3 3 . . . bmse001284 3 4 . . . bmse001284 3 5 . . . bmse001284 3 6 . . . bmse001284 3 7 . . . bmse001284 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 . 4.36 . 'relative height' bmse001284 3 2 . 15.00 . 'relative height' bmse001284 3 3 . 14.91 . 'relative height' bmse001284 3 4 . 7.96 . 'relative height' bmse001284 3 5 . 7.32 . 'relative height' bmse001284 3 6 . 7.11 . 'relative height' bmse001284 3 7 . 8.39 . 'relative height' bmse001284 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 . 1 152.9107 . . . . . . . . . . . bmse001284 3 2 . 1 127.4634 . . . . . . . . . . . bmse001284 3 3 . 1 122.0366 . . . . . . . . . . . bmse001284 3 4 . 1 121.0827 . . . . . . . . . . . bmse001284 3 5 . 1 116.2710 . . . . . . . . . . . bmse001284 3 6 . 1 115.5069 . . . . . . . . . . . bmse001284 3 7 . 1 115.0772 . . . . . . . . . . . bmse001284 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 bmse001284 _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 . . . . . . bmse001284 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 . . bmse001284 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 . . . bmse001284 4 2 . . . bmse001284 4 3 . . . bmse001284 4 4 . . . bmse001284 4 5 . . . bmse001284 4 6 . . . bmse001284 4 7 . . . bmse001284 4 8 . . . bmse001284 4 9 . . . bmse001284 4 10 . . . bmse001284 4 11 . . . bmse001284 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 . 4.28 . 'relative height' bmse001284 4 2 . 13.83 . 'relative height' bmse001284 4 3 . 13.70 . 'relative height' bmse001284 4 4 . 7.37 . 'relative height' bmse001284 4 5 . 6.76 . 'relative height' bmse001284 4 6 . 6.33 . 'relative height' bmse001284 4 7 . 7.33 . 'relative height' bmse001284 4 8 . 15.00 . 'relative height' bmse001284 4 9 . 5.81 . 'relative height' bmse001284 4 10 . -11.36 . 'relative height' bmse001284 4 11 . 5.71 . 'relative height' bmse001284 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 . 1 152.9017 . . . . . . . . . . . bmse001284 4 2 . 1 127.4549 . . . . . . . . . . . bmse001284 4 3 . 1 122.0281 . . . . . . . . . . . bmse001284 4 4 . 1 121.0741 . . . . . . . . . . . bmse001284 4 5 . 1 116.2627 . . . . . . . . . . . bmse001284 4 6 . 1 115.4988 . . . . . . . . . . . bmse001284 4 7 . 1 115.0686 . . . . . . . . . . . bmse001284 4 8 . 1 28.1799 . . . . . . . . . . . bmse001284 4 9 . 1 25.8705 . . . . . . . . . . . bmse001284 4 10 . 1 21.4148 . . . . . . . . . . . bmse001284 4 11 . 1 17.9868 . . . . . . . . . . . bmse001284 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Entry_ID bmse001284 _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 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small' _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' . . 144.94 ppm . . . . . . bmse001284 5 2 . . H 1 'Full H' . . 9.49 ppm . . . . . . bmse001284 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 . . bmse001284 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 . . . bmse001284 5 2 . . . bmse001284 5 3 . . . bmse001284 5 4 . . . bmse001284 5 5 . . . bmse001284 5 6 . . . bmse001284 5 7 . . . bmse001284 5 8 . . . bmse001284 5 9 . . . bmse001284 5 10 . . . bmse001284 5 11 . . . bmse001284 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 . 86687.71 . 'relative height' bmse001284 5 2 . 87834.32 . 'relative height' bmse001284 5 3 . 82447.30 . 'relative height' bmse001284 5 4 . 52202.60 . 'relative height' bmse001284 5 5 . 136332.88 . 'relative height' bmse001284 5 6 . 75696.82 . 'relative height' bmse001284 5 7 . 80419.57 . 'relative height' bmse001284 5 8 . 430970.05 . 'relative height' bmse001284 5 9 . 251274.71 . 'relative height' bmse001284 5 10 . 107712.15 . 'relative height' bmse001284 5 11 . 112833.41 . 'relative height' bmse001284 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 . 1 152.8885 . . . . . . . . . . . bmse001284 5 1 . 2 7.8982 . . . . . . . . . . . bmse001284 5 2 . 1 127.4804 . . . . . . . . . . . bmse001284 5 2 . 2 5.6055 . . . . . . . . . . . bmse001284 5 3 . 1 122.1212 . . . . . . . . . . . bmse001284 5 3 . 2 5.2124 . . . . . . . . . . . bmse001284 5 4 . 1 121.1287 . . . . . . . . . . . bmse001284 5 4 . 2 6.8589 . . . . . . . . . . . bmse001284 5 5 . 1 116.3649 . . . . . . . . . . . bmse001284 5 5 . 2 6.9930 . . . . . . . . . . . bmse001284 5 6 . 1 115.5710 . . . . . . . . . . . bmse001284 5 6 . 2 6.8635 . . . . . . . . . . . bmse001284 5 7 . 1 115.1244 . . . . . . . . . . . bmse001284 5 7 . 2 6.6970 . . . . . . . . . . . bmse001284 5 8 . 1 28.2585 . . . . . . . . . . . bmse001284 5 8 . 2 1.4767 . . . . . . . . . . . bmse001284 5 9 . 1 25.8872 . . . . . . . . . . . bmse001284 5 9 . 2 1.6730 . . . . . . . . . . . bmse001284 5 10 . 1 21.5397 . . . . . . . . . . . bmse001284 5 10 . 2 3.3326 . . . . . . . . . . . bmse001284 5 11 . 1 18.1408 . . . . . . . . . . . bmse001284 5 11 . 2 1.8024 . . . . . . . . . . . bmse001284 5 stop_ save_