######################### # 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 bmse001330 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 1 2 . . . bmse001330 1 3 . . . bmse001330 1 4 . . . bmse001330 1 5 . . . bmse001330 1 6 . . . bmse001330 1 7 . . . bmse001330 1 8 . . . bmse001330 1 9 . . . bmse001330 1 10 . . . bmse001330 1 11 . . . bmse001330 1 12 . . . bmse001330 1 13 . . . bmse001330 1 14 . . . bmse001330 1 15 . . . bmse001330 1 16 . . . bmse001330 1 17 . . . bmse001330 1 18 . . . bmse001330 1 19 . . . bmse001330 1 20 . . . bmse001330 1 21 . . . bmse001330 1 22 . . . bmse001330 1 23 . . . bmse001330 1 24 . . . bmse001330 1 25 . . . bmse001330 1 26 . . . bmse001330 1 27 . . . bmse001330 1 28 . . . bmse001330 1 29 . . . bmse001330 1 30 . . . bmse001330 1 31 . . . bmse001330 1 32 . . . bmse001330 1 33 . . . bmse001330 1 34 . . . bmse001330 1 35 . . . bmse001330 1 36 . . . bmse001330 1 37 . . . bmse001330 1 38 . . . bmse001330 1 39 . . . bmse001330 1 40 . . . bmse001330 1 41 . . . bmse001330 1 42 . . . bmse001330 1 43 . . . bmse001330 1 44 . . . bmse001330 1 45 . . . bmse001330 1 46 . . . bmse001330 1 47 . . . bmse001330 1 48 . . . bmse001330 1 49 . . . bmse001330 1 50 . . . bmse001330 1 51 . . . bmse001330 1 52 . . . bmse001330 1 53 . . . bmse001330 1 54 . . . bmse001330 1 55 . . . bmse001330 1 56 . . . bmse001330 1 57 . . . bmse001330 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 . 5.483317 . 'relative height' bmse001330 1 2 . 5.310333 . 'relative height' bmse001330 1 3 . 3.063921 . 'relative height' bmse001330 1 4 . 2.984918 . 'relative height' bmse001330 1 5 . 2.916635 . 'relative height' bmse001330 1 6 . 2.872573 . 'relative height' bmse001330 1 7 . 4.245787 . 'relative height' bmse001330 1 8 . 4.376614 . 'relative height' bmse001330 1 9 . 6.911262 . 'relative height' bmse001330 1 10 . 7.068888 . 'relative height' bmse001330 1 11 . 6.428023 . 'relative height' bmse001330 1 12 . 4.352467 . 'relative height' bmse001330 1 13 . 8.71964 . 'relative height' bmse001330 1 14 . 7.978173 . 'relative height' bmse001330 1 15 . 3.841468 . 'relative height' bmse001330 1 16 . 2.660946 . 'relative height' bmse001330 1 17 . 8.129799 . 'relative height' bmse001330 1 18 . 8.325556 . 'relative height' bmse001330 1 19 . 3.825179 . 'relative height' bmse001330 1 20 . 6.328131 . 'relative height' bmse001330 1 21 . 7.417004 . 'relative height' bmse001330 1 22 . 3.21888 . 'relative height' bmse001330 1 23 . 4.024772 . 'relative height' bmse001330 1 24 . 2.985426 . 'relative height' bmse001330 1 25 . 3.090413 . 'relative height' bmse001330 1 26 . 12.18242 . 'relative height' bmse001330 1 27 . 4.327461 . 'relative height' bmse001330 1 28 . 8.591717 . 'relative height' bmse001330 1 29 . 3.067803 . 'relative height' bmse001330 1 30 . 5.724935 . 'relative height' bmse001330 1 31 . 5.49653 . 'relative height' bmse001330 1 32 . 5.723994 . 'relative height' bmse001330 1 33 . 5.470601 . 'relative height' bmse001330 1 34 . 6.181734 . 'relative height' bmse001330 1 35 . 2.125227 . 'relative height' bmse001330 1 36 . 1.802918 . 'relative height' bmse001330 1 37 . 2.337993 . 'relative height' bmse001330 1 38 . 3.671886 . 'relative height' bmse001330 1 39 . 3.216759 . 'relative height' bmse001330 1 40 . 2.929827 . 'relative height' bmse001330 1 41 . 4.376347 . 'relative height' bmse001330 1 42 . 3.874684 . 'relative height' bmse001330 1 43 . 4.950631 . 'relative height' bmse001330 1 44 . 5.1866 . 'relative height' bmse001330 1 45 . 4.162656 . 'relative height' bmse001330 1 46 . 3.464112 . 'relative height' bmse001330 1 47 . 2.094252 . 'relative height' bmse001330 1 48 . 3.665471 . 'relative height' bmse001330 1 49 . 4.75875 . 'relative height' bmse001330 1 50 . 4.093103 . 'relative height' bmse001330 1 51 . 5.137292 . 'relative height' bmse001330 1 52 . 2.829029 . 'relative height' bmse001330 1 53 . 2.880106 . 'relative height' bmse001330 1 54 . 9.579933 . 'relative height' bmse001330 1 55 . 15.0 . 'relative height' bmse001330 1 56 . 10.42538 . 'relative height' bmse001330 1 57 . 14.32538 . 'relative height' bmse001330 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 5.440971 . . . . . . . . . . . bmse001330 1 2 . 1 5.433008 . . . . . . . . . . . bmse001330 1 3 . 1 5.383821 . . . . . . . . . . . bmse001330 1 4 . 1 5.375843 . . . . . . . . . . . bmse001330 1 5 . 1 5.182516 . . . . . . . . . . . bmse001330 1 6 . 1 5.174963 . . . . . . . . . . . bmse001330 1 7 . 1 4.656146 . . . . . . . . . . . bmse001330 1 8 . 1 4.640074 . . . . . . . . . . . bmse001330 1 9 . 1 4.43339 . . . . . . . . . . . bmse001330 1 10 . 1 4.417848 . . . . . . . . . . . bmse001330 1 11 . 1 3.971159 . . . . . . . . . . . bmse001330 1 12 . 1 3.966409 . . . . . . . . . . . bmse001330 1 13 . 1 3.950466 . . . . . . . . . . . bmse001330 1 14 . 1 3.946448 . . . . . . . . . . . bmse001330 1 15 . 1 3.936115 . . . . . . . . . . . bmse001330 1 16 . 1 3.917192 . . . . . . . . . . . bmse001330 1 17 . 1 3.8983 . . . . . . . . . . . bmse001330 1 18 . 1 3.891465 . . . . . . . . . . . bmse001330 1 19 . 1 3.878993 . . . . . . . . . . . bmse001330 1 20 . 1 3.873585 . . . . . . . . . . . bmse001330 1 21 . 1 3.867225 . . . . . . . . . . . bmse001330 1 22 . 1 3.852889 . . . . . . . . . . . bmse001330 1 23 . 1 3.848098 . . . . . . . . . . . bmse001330 1 24 . 1 3.830636 . . . . . . . . . . . bmse001330 1 25 . 1 3.821024 . . . . . . . . . . . bmse001330 1 26 . 1 3.796756 . . . . . . . . . . . bmse001330 1 27 . 1 3.782163 . . . . . . . . . . . bmse001330 1 28 . 1 3.769538 . . . . . . . . . . . bmse001330 1 29 . 1 3.76353 . . . . . . . . . . . bmse001330 1 30 . 1 3.750914 . . . . . . . . . . . bmse001330 1 31 . 1 3.745442 . . . . . . . . . . . bmse001330 1 32 . 1 3.730462 . . . . . . . . . . . bmse001330 1 33 . 1 3.723239 . . . . . . . . . . . bmse001330 1 34 . 1 3.71479 . . . . . . . . . . . bmse001330 1 35 . 1 3.699859 . . . . . . . . . . . bmse001330 1 36 . 1 3.691479 . . . . . . . . . . . bmse001330 1 37 . 1 3.662964 . . . . . . . . . . . bmse001330 1 38 . 1 3.659423 . . . . . . . . . . . bmse001330 1 39 . 1 3.652821 . . . . . . . . . . . bmse001330 1 40 . 1 3.643102 . . . . . . . . . . . bmse001330 1 41 . 1 3.639735 . . . . . . . . . . . bmse001330 1 42 . 1 3.633028 . . . . . . . . . . . bmse001330 1 43 . 1 3.593633 . . . . . . . . . . . bmse001330 1 44 . 1 3.58696 . . . . . . . . . . . bmse001330 1 45 . 1 3.578343 . . . . . . . . . . . bmse001330 1 46 . 1 3.573126 . . . . . . . . . . . bmse001330 1 47 . 1 3.496022 . . . . . . . . . . . bmse001330 1 48 . 1 3.488441 . . . . . . . . . . . bmse001330 1 49 . 1 3.482133 . . . . . . . . . . . bmse001330 1 50 . 1 3.47296 . . . . . . . . . . . bmse001330 1 51 . 1 3.466224 . . . . . . . . . . . bmse001330 1 52 . 1 3.453126 . . . . . . . . . . . bmse001330 1 53 . 1 3.447877 . . . . . . . . . . . bmse001330 1 54 . 1 1.188028 . . . . . . . . . . . bmse001330 1 55 . 1 1.182762 . . . . . . . . . . . bmse001330 1 56 . 1 1.174859 . . . . . . . . . . . bmse001330 1 57 . 1 1.16951 . . . . . . . . . . . bmse001330 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Entry_ID bmse001330 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 16 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001330 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001330 10 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 . . bmse001330 10 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 21 . . . bmse001330 10 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 21 . 16134.24267578125 . 'relative height' bmse001330 10 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 21 . 1 91.65348303130655 . . . . . . . . . . . bmse001330 10 21 . 2 4.898319294942207 . . . . . . . . . . . bmse001330 10 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 bmse001330 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 2 2 . . . bmse001330 2 3 . . . bmse001330 2 4 . . . bmse001330 2 5 . . . bmse001330 2 6 . . . bmse001330 2 7 . . . bmse001330 2 8 . . . bmse001330 2 9 . . . bmse001330 2 10 . . . bmse001330 2 11 . . . bmse001330 2 12 . . . bmse001330 2 13 . . . bmse001330 2 14 . . . bmse001330 2 15 . . . bmse001330 2 16 . . . bmse001330 2 17 . . . bmse001330 2 18 . . . bmse001330 2 19 . . . bmse001330 2 20 . . . bmse001330 2 21 . . . bmse001330 2 22 . . . bmse001330 2 23 . . . bmse001330 2 24 . . . bmse001330 2 25 . . . bmse001330 2 26 . . . bmse001330 2 27 . . . bmse001330 2 28 . . . bmse001330 2 29 . . . bmse001330 2 30 . . . bmse001330 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 . 7.856035 . 'relative height' bmse001330 2 2 . 9.303736 . 'relative height' bmse001330 2 3 . 6.185643 . 'relative height' bmse001330 2 4 . 8.183895 . 'relative height' bmse001330 2 5 . 8.883443 . 'relative height' bmse001330 2 6 . 6.246501 . 'relative height' bmse001330 2 7 . 7.8205 . 'relative height' bmse001330 2 8 . 9.096315 . 'relative height' bmse001330 2 9 . 8.812975 . 'relative height' bmse001330 2 10 . 15.0 . 'relative height' bmse001330 2 11 . 6.268426 . 'relative height' bmse001330 2 12 . 13.92053 . 'relative height' bmse001330 2 13 . 6.512 . 'relative height' bmse001330 2 14 . 9.734584 . 'relative height' bmse001330 2 15 . 8.557002 . 'relative height' bmse001330 2 16 . 9.773467 . 'relative height' bmse001330 2 17 . 11.00022 . 'relative height' bmse001330 2 18 . 6.592933 . 'relative height' bmse001330 2 19 . 6.455974 . 'relative height' bmse001330 2 20 . 8.281336 . 'relative height' bmse001330 2 21 . 9.640598 . 'relative height' bmse001330 2 22 . 7.340682 . 'relative height' bmse001330 2 23 . 8.619706 . 'relative height' bmse001330 2 24 . 8.00702 . 'relative height' bmse001330 2 25 . 6.749148 . 'relative height' bmse001330 2 26 . 6.823203 . 'relative height' bmse001330 2 27 . 8.086348 . 'relative height' bmse001330 2 28 . 6.271385 . 'relative height' bmse001330 2 29 . 4.939571 . 'relative height' bmse001330 2 30 . 14.14229 . 'relative height' bmse001330 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 . 1 104.547951 . . . . . . . . . . . bmse001330 2 2 . 1 104.526802 . . . . . . . . . . . bmse001330 2 3 . 1 101.243919 . . . . . . . . . . . bmse001330 2 4 . 1 101.112274 . . . . . . . . . . . bmse001330 2 5 . 1 98.559937 . . . . . . . . . . . bmse001330 2 6 . 1 94.824913 . . . . . . . . . . . bmse001330 2 7 . 1 79.732101 . . . . . . . . . . . bmse001330 2 8 . 1 78.255379 . . . . . . . . . . . bmse001330 2 9 . 1 78.105293 . . . . . . . . . . . bmse001330 2 10 . 1 77.693832 . . . . . . . . . . . bmse001330 2 11 . 1 77.425934 . . . . . . . . . . . bmse001330 2 12 . 1 75.411995 . . . . . . . . . . . bmse001330 2 13 . 1 75.345039 . . . . . . . . . . . bmse001330 2 14 . 1 75.134117 . . . . . . . . . . . bmse001330 2 15 . 1 74.710091 . . . . . . . . . . . bmse001330 2 16 . 1 74.69693 . . . . . . . . . . . bmse001330 2 17 . 1 73.887253 . . . . . . . . . . . bmse001330 2 18 . 1 73.640678 . . . . . . . . . . . bmse001330 2 19 . 1 72.006165 . . . . . . . . . . . bmse001330 2 20 . 1 71.953377 . . . . . . . . . . . bmse001330 2 21 . 1 71.056511 . . . . . . . . . . . bmse001330 2 22 . 1 70.789459 . . . . . . . . . . . bmse001330 2 23 . 1 70.754021 . . . . . . . . . . . bmse001330 2 24 . 1 69.245522 . . . . . . . . . . . bmse001330 2 25 . 1 69.206238 . . . . . . . . . . . bmse001330 2 26 . 1 64.27137 . . . . . . . . . . . bmse001330 2 27 . 1 64.239433 . . . . . . . . . . . bmse001330 2 28 . 1 62.495544 . . . . . . . . . . . bmse001330 2 29 . 1 62.409588 . . . . . . . . . . . bmse001330 2 30 . 1 17.986891 . . . . . . . . . . . bmse001330 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 . . . . 18 104.547951 1 . 1 1 1 BMET001330 C18 . . . bmse001330 2 3 1 . . . . 17 101.243919 1 . 1 1 1 BMET001330 C17 . . . bmse001330 2 5 1 . . . . 16 98.559937 1 . 1 1 1 BMET001330 C16 . . . bmse001330 2 24 1 . . . . 4 69.245522 1 . 1 1 1 BMET001330 C4 . . . bmse001330 2 30 1 . . . . 1 17.986891 1 . 1 1 1 BMET001330 C1 . . . bmse001330 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 bmse001330 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 3 2 . . . bmse001330 3 3 . . . bmse001330 3 4 . . . bmse001330 3 5 . . . bmse001330 3 6 . . . bmse001330 3 7 . . . bmse001330 3 8 . . . bmse001330 3 9 . . . bmse001330 3 10 . . . bmse001330 3 11 . . . bmse001330 3 12 . . . bmse001330 3 13 . . . bmse001330 3 14 . . . bmse001330 3 15 . . . bmse001330 3 16 . . . bmse001330 3 17 . . . bmse001330 3 18 . . . bmse001330 3 19 . . . bmse001330 3 20 . . . bmse001330 3 21 . . . bmse001330 3 22 . . . bmse001330 3 23 . . . bmse001330 3 24 . . . bmse001330 3 25 . . . bmse001330 3 26 . . . bmse001330 3 27 . . . bmse001330 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 . 7.702063 . 'relative height' bmse001330 3 2 . 9.561342 . 'relative height' bmse001330 3 3 . 6.575594 . 'relative height' bmse001330 3 4 . 8.550797 . 'relative height' bmse001330 3 5 . 8.952604 . 'relative height' bmse001330 3 6 . 6.684329 . 'relative height' bmse001330 3 7 . 8.176331 . 'relative height' bmse001330 3 8 . 9.310434 . 'relative height' bmse001330 3 9 . 8.668997 . 'relative height' bmse001330 3 10 . 15.0 . 'relative height' bmse001330 3 11 . 6.258416 . 'relative height' bmse001330 3 12 . 14.51531 . 'relative height' bmse001330 3 13 . 6.318877 . 'relative height' bmse001330 3 14 . 10.20998 . 'relative height' bmse001330 3 15 . 9.073427 . 'relative height' bmse001330 3 16 . 9.43415 . 'relative height' bmse001330 3 17 . 9.999129 . 'relative height' bmse001330 3 18 . 9.786298 . 'relative height' bmse001330 3 19 . 6.261281 . 'relative height' bmse001330 3 20 . 6.515358 . 'relative height' bmse001330 3 21 . 8.643321 . 'relative height' bmse001330 3 22 . 8.607072 . 'relative height' bmse001330 3 23 . 10.66479 . 'relative height' bmse001330 3 24 . 7.608588 . 'relative height' bmse001330 3 25 . 9.125105 . 'relative height' bmse001330 3 26 . 8.707642 . 'relative height' bmse001330 3 27 . 7.071816 . 'relative height' bmse001330 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 . 1 104.55162 . . . . . . . . . . . bmse001330 3 2 . 1 104.530205 . . . . . . . . . . . bmse001330 3 3 . 1 101.245117 . . . . . . . . . . . bmse001330 3 4 . 1 101.114967 . . . . . . . . . . . bmse001330 3 5 . 1 98.562187 . . . . . . . . . . . bmse001330 3 6 . 1 94.827248 . . . . . . . . . . . bmse001330 3 7 . 1 79.732552 . . . . . . . . . . . bmse001330 3 8 . 1 78.25721 . . . . . . . . . . . bmse001330 3 9 . 1 78.109093 . . . . . . . . . . . bmse001330 3 10 . 1 77.697197 . . . . . . . . . . . bmse001330 3 11 . 1 77.426285 . . . . . . . . . . . bmse001330 3 12 . 1 75.414932 . . . . . . . . . . . bmse001330 3 13 . 1 75.345642 . . . . . . . . . . . bmse001330 3 14 . 1 75.134621 . . . . . . . . . . . bmse001330 3 15 . 1 75.122925 . . . . . . . . . . . bmse001330 3 16 . 1 74.713646 . . . . . . . . . . . bmse001330 3 17 . 1 74.69915 . . . . . . . . . . . bmse001330 3 18 . 1 73.891777 . . . . . . . . . . . bmse001330 3 19 . 1 73.642418 . . . . . . . . . . . bmse001330 3 20 . 1 72.009155 . . . . . . . . . . . bmse001330 3 21 . 1 71.955742 . . . . . . . . . . . bmse001330 3 22 . 1 71.073318 . . . . . . . . . . . bmse001330 3 23 . 1 71.059883 . . . . . . . . . . . bmse001330 3 24 . 1 70.791939 . . . . . . . . . . . bmse001330 3 25 . 1 70.756493 . . . . . . . . . . . bmse001330 3 26 . 1 69.249725 . . . . . . . . . . . bmse001330 3 27 . 1 69.210236 . . . . . . . . . . . bmse001330 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 bmse001330 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 4 2 . . . bmse001330 4 3 . . . bmse001330 4 4 . . . bmse001330 4 5 . . . bmse001330 4 6 . . . bmse001330 4 7 . . . bmse001330 4 8 . . . bmse001330 4 9 . . . bmse001330 4 10 . . . bmse001330 4 11 . . . bmse001330 4 12 . . . bmse001330 4 13 . . . bmse001330 4 14 . . . bmse001330 4 15 . . . bmse001330 4 16 . . . bmse001330 4 17 . . . bmse001330 4 18 . . . bmse001330 4 19 . . . bmse001330 4 20 . . . bmse001330 4 21 . . . bmse001330 4 22 . . . bmse001330 4 23 . . . bmse001330 4 24 . . . bmse001330 4 25 . . . bmse001330 4 26 . . . bmse001330 4 27 . . . bmse001330 4 28 . . . bmse001330 4 29 . . . bmse001330 4 30 . . . bmse001330 4 31 . . . bmse001330 4 32 . . . bmse001330 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 . 8.13883 . 'relative height' bmse001330 4 2 . 8.554108 . 'relative height' bmse001330 4 3 . 7.477341 . 'relative height' bmse001330 4 4 . 9.230203 . 'relative height' bmse001330 4 5 . 9.848814 . 'relative height' bmse001330 4 6 . 7.878801 . 'relative height' bmse001330 4 7 . 8.536521 . 'relative height' bmse001330 4 8 . 11.18004 . 'relative height' bmse001330 4 9 . 7.819464 . 'relative height' bmse001330 4 10 . 14.45144 . 'relative height' bmse001330 4 11 . 7.189275 . 'relative height' bmse001330 4 12 . 14.11532 . 'relative height' bmse001330 4 13 . 7.009002 . 'relative height' bmse001330 4 14 . 9.775444 . 'relative height' bmse001330 4 15 . 8.706721 . 'relative height' bmse001330 4 16 . 9.27419 . 'relative height' bmse001330 4 17 . 9.324288 . 'relative height' bmse001330 4 18 . 9.353863 . 'relative height' bmse001330 4 19 . 6.015272 . 'relative height' bmse001330 4 20 . 6.153996 . 'relative height' bmse001330 4 21 . 10.11219 . 'relative height' bmse001330 4 22 . 6.900548 . 'relative height' bmse001330 4 23 . 11.23458 . 'relative height' bmse001330 4 24 . 8.034892 . 'relative height' bmse001330 4 25 . 10.45046 . 'relative height' bmse001330 4 26 . 7.818024 . 'relative height' bmse001330 4 27 . 7.674528 . 'relative height' bmse001330 4 28 . -8.094253 . 'relative height' bmse001330 4 29 . -10.50019 . 'relative height' bmse001330 4 30 . -7.828142 . 'relative height' bmse001330 4 31 . -7.409551 . 'relative height' bmse001330 4 32 . 15.0 . 'relative height' bmse001330 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 . 1 104.556206 . . . . . . . . . . . bmse001330 4 2 . 1 104.533638 . . . . . . . . . . . bmse001330 4 3 . 1 101.248123 . . . . . . . . . . . bmse001330 4 4 . 1 101.118042 . . . . . . . . . . . bmse001330 4 5 . 1 98.565895 . . . . . . . . . . . bmse001330 4 6 . 1 94.830383 . . . . . . . . . . . bmse001330 4 7 . 1 79.734833 . . . . . . . . . . . bmse001330 4 8 . 1 78.260078 . . . . . . . . . . . bmse001330 4 9 . 1 78.112045 . . . . . . . . . . . bmse001330 4 10 . 1 77.699539 . . . . . . . . . . . bmse001330 4 11 . 1 77.429153 . . . . . . . . . . . bmse001330 4 12 . 1 75.418076 . . . . . . . . . . . bmse001330 4 13 . 1 75.34816 . . . . . . . . . . . bmse001330 4 14 . 1 75.138206 . . . . . . . . . . . bmse001330 4 15 . 1 75.124146 . . . . . . . . . . . bmse001330 4 16 . 1 74.718277 . . . . . . . . . . . bmse001330 4 17 . 1 74.699448 . . . . . . . . . . . bmse001330 4 18 . 1 73.889618 . . . . . . . . . . . bmse001330 4 19 . 1 73.644478 . . . . . . . . . . . bmse001330 4 20 . 1 72.01133 . . . . . . . . . . . bmse001330 4 21 . 1 71.95858 . . . . . . . . . . . bmse001330 4 22 . 1 71.079613 . . . . . . . . . . . bmse001330 4 23 . 1 71.062057 . . . . . . . . . . . bmse001330 4 24 . 1 70.794846 . . . . . . . . . . . bmse001330 4 25 . 1 70.759048 . . . . . . . . . . . bmse001330 4 26 . 1 69.251175 . . . . . . . . . . . bmse001330 4 27 . 1 69.212479 . . . . . . . . . . . bmse001330 4 28 . 1 64.278252 . . . . . . . . . . . bmse001330 4 29 . 1 64.246536 . . . . . . . . . . . bmse001330 4 30 . 1 62.499931 . . . . . . . . . . . bmse001330 4 31 . 1 62.412834 . . . . . . . . . . . bmse001330 4 32 . 1 17.991913 . . . . . . . . . . . bmse001330 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 bmse001330 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001330 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 5 2 . . . bmse001330 5 3 . . . bmse001330 5 4 . . . bmse001330 5 5 . . . bmse001330 5 6 . . . bmse001330 5 7 . . . bmse001330 5 8 . . . bmse001330 5 9 . . . bmse001330 5 10 . . . bmse001330 5 11 . . . bmse001330 5 12 . . . bmse001330 5 13 . . . bmse001330 5 14 . . . bmse001330 5 15 . . . bmse001330 5 16 . . . bmse001330 5 17 . . . bmse001330 5 18 . . . bmse001330 5 19 . . . bmse001330 5 20 . . . bmse001330 5 21 . . . bmse001330 5 22 . . . bmse001330 5 23 . . . bmse001330 5 24 . . . bmse001330 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 . 56522.49951171875 . 'relative height' bmse001330 5 2 . 80764.56494140625 . 'relative height' bmse001330 5 3 . 58601.69580078125 . 'relative height' bmse001330 5 4 . 53202.99169921875 . 'relative height' bmse001330 5 5 . 61817.04052734375 . 'relative height' bmse001330 5 6 . 47508.2763671875 . 'relative height' bmse001330 5 7 . 59230.41943359375 . 'relative height' bmse001330 5 8 . 102985.72802734375 . 'relative height' bmse001330 5 9 . 30843.3291015625 . 'relative height' bmse001330 5 10 . 81542.26513671875 . 'relative height' bmse001330 5 11 . 39848.56884765625 . 'relative height' bmse001330 5 12 . 81400.328125 . 'relative height' bmse001330 5 13 . 150449.47265625 . 'relative height' bmse001330 5 14 . 88793.25634765625 . 'relative height' bmse001330 5 15 . 35057.30859375 . 'relative height' bmse001330 5 16 . 75774.005859375 . 'relative height' bmse001330 5 17 . 127509.2353515625 . 'relative height' bmse001330 5 18 . 81088.4775390625 . 'relative height' bmse001330 5 19 . 97907.58740234375 . 'relative height' bmse001330 5 20 . 146543.09619140625 . 'relative height' bmse001330 5 21 . 53384.80126953125 . 'relative height' bmse001330 5 22 . 76016.67822265625 . 'relative height' bmse001330 5 23 . 62378.09326171875 . 'relative height' bmse001330 5 24 . 229655.42236328125 . 'relative height' bmse001330 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 . 1 104.47752193649072 . . . . . . . . . . . bmse001330 5 1 . 2 4.440953816318131 . . . . . . . . . . . bmse001330 5 2 . 1 101.12053926443298 . . . . . . . . . . . bmse001330 5 2 . 2 5.442932504128497 . . . . . . . . . . . bmse001330 5 3 . 1 101.15479418965806 . . . . . . . . . . . bmse001330 5 3 . 2 5.38534752207043 . . . . . . . . . . . bmse001330 5 4 . 1 98.55141987255206 . . . . . . . . . . . bmse001330 5 4 . 2 4.662080147421108 . . . . . . . . . . . bmse001330 5 5 . 1 94.85188794824354 . . . . . . . . . . . bmse001330 5 5 . 2 5.184951784508357 . . . . . . . . . . . bmse001330 5 6 . 1 79.70953054499263 . . . . . . . . . . . bmse001330 5 6 . 2 3.775370239729144 . . . . . . . . . . . bmse001330 5 7 . 1 78.23472865825708 . . . . . . . . . . . bmse001330 5 7 . 2 3.4695811354593573 . . . . . . . . . . . bmse001330 5 8 . 1 77.88358535189148 . . . . . . . . . . . bmse001330 5 8 . 2 3.591367272224814 . . . . . . . . . . . bmse001330 5 9 . 1 77.41539427673733 . . . . . . . . . . . bmse001330 5 9 . 2 3.939516771891281 . . . . . . . . . . . bmse001330 5 10 . 1 75.12125800848204 . . . . . . . . . . . bmse001330 5 10 . 2 3.654907865319834 . . . . . . . . . . . bmse001330 5 11 . 1 75.44899176108994 . . . . . . . . . . . bmse001330 5 11 . 2 3.7608088538115356 . . . . . . . . . . . bmse001330 5 12 . 1 75.3319439923014 . . . . . . . . . . . bmse001330 5 12 . 2 3.8667098423032367 . . . . . . . . . . . bmse001330 5 13 . 1 74.69988604084331 . . . . . . . . . . . bmse001330 5 13 . 2 3.793902912715192 . . . . . . . . . . . bmse001330 5 14 . 1 73.90396121308127 . . . . . . . . . . . bmse001330 5 14 . 2 3.4841425213769663 . . . . . . . . . . . bmse001330 5 15 . 1 73.52940835295796 . . . . . . . . . . . bmse001330 5 15 . 2 3.9580494448773287 . . . . . . . . . . . bmse001330 5 16 . 1 72.14824468125325 . . . . . . . . . . . bmse001330 5 16 . 2 3.9606969695896215 . . . . . . . . . . . bmse001330 5 17 . 1 71.11822431591413 . . . . . . . . . . . bmse001330 5 17 . 2 3.902451425919186 . . . . . . . . . . . bmse001330 5 18 . 1 70.81390011706394 . . . . . . . . . . . bmse001330 5 18 . 2 3.7978741997836307 . . . . . . . . . . . bmse001330 5 19 . 1 69.20762129693922 . . . . . . . . . . . bmse001330 5 19 . 2 4.840643086331149 . . . . . . . . . . . bmse001330 5 20 . 1 64.2881009424984 . . . . . . . . . . . bmse001330 5 20 . 2 3.7373776500790115 . . . . . . . . . . . bmse001330 5 21 . 1 62.47446594576988 . . . . . . . . . . . bmse001330 5 21 . 2 3.819038807858726 . . . . . . . . . . . bmse001330 5 22 . 1 62.3577691448038 . . . . . . . . . . . bmse001330 5 22 . 2 3.8845436934822217 . . . . . . . . . . . bmse001330 5 23 . 1 62.48280143155317 . . . . . . . . . . . bmse001330 5 23 . 2 3.9677245006231687 . . . . . . . . . . . bmse001330 5 24 . 1 17.941040761187576 . . . . . . . . . . . bmse001330 5 24 . 2 1.1902609564193982 . . . . . . . . . . . bmse001330 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set02 _Spectral_peak_list.Entry_ID bmse001330 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001330 6 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 . . bmse001330 6 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 . . . bmse001330 6 2 . . . bmse001330 6 3 . . . bmse001330 6 4 . . . bmse001330 6 5 . . . bmse001330 6 6 . . . bmse001330 6 7 . . . bmse001330 6 8 . . . bmse001330 6 9 . . . bmse001330 6 10 . . . bmse001330 6 11 . . . bmse001330 6 12 . . . bmse001330 6 13 . . . bmse001330 6 14 . . . bmse001330 6 15 . . . bmse001330 6 16 . . . bmse001330 6 17 . . . bmse001330 6 18 . . . bmse001330 6 19 . . . bmse001330 6 20 . . . bmse001330 6 21 . . . bmse001330 6 22 . . . bmse001330 6 23 . . . bmse001330 6 24 . . . bmse001330 6 25 . . . bmse001330 6 26 . . . bmse001330 6 27 . . . bmse001330 6 28 . . . bmse001330 6 29 . . . bmse001330 6 30 . . . bmse001330 6 31 . . . bmse001330 6 32 . . . bmse001330 6 33 . . . bmse001330 6 34 . . . bmse001330 6 35 . . . bmse001330 6 36 . . . bmse001330 6 37 . . . bmse001330 6 38 . . . bmse001330 6 39 . . . bmse001330 6 40 . . . bmse001330 6 41 . . . bmse001330 6 42 . . . bmse001330 6 43 . . . bmse001330 6 44 . . . bmse001330 6 45 . . . bmse001330 6 46 . . . bmse001330 6 47 . . . bmse001330 6 48 . . . bmse001330 6 49 . . . bmse001330 6 50 . . . bmse001330 6 51 . . . bmse001330 6 52 . . . bmse001330 6 53 . . . bmse001330 6 54 . . . bmse001330 6 55 . . . bmse001330 6 56 . . . bmse001330 6 57 . . . bmse001330 6 58 . . . bmse001330 6 59 . . . bmse001330 6 60 . . . bmse001330 6 61 . . . bmse001330 6 62 . . . bmse001330 6 63 . . . bmse001330 6 64 . . . bmse001330 6 65 . . . bmse001330 6 66 . . . bmse001330 6 67 . . . bmse001330 6 68 . . . bmse001330 6 69 . . . bmse001330 6 70 . . . bmse001330 6 71 . . . bmse001330 6 72 . . . bmse001330 6 73 . . . bmse001330 6 74 . . . bmse001330 6 75 . . . bmse001330 6 76 . . . bmse001330 6 77 . . . bmse001330 6 78 . . . bmse001330 6 79 . . . bmse001330 6 80 . . . bmse001330 6 81 . . . bmse001330 6 82 . . . bmse001330 6 83 . . . bmse001330 6 84 . . . bmse001330 6 85 . . . bmse001330 6 86 . . . bmse001330 6 87 . . . bmse001330 6 88 . . . bmse001330 6 89 . . . bmse001330 6 90 . . . bmse001330 6 91 . . . bmse001330 6 92 . . . bmse001330 6 93 . . . bmse001330 6 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 . 0.2133578 . 'relative height' bmse001330 6 2 . 0.2232741 . 'relative height' bmse001330 6 3 . 0.03205095 . 'relative height' bmse001330 6 4 . 0.03447435 . 'relative height' bmse001330 6 5 . 0.1462669 . 'relative height' bmse001330 6 6 . 0.173722 . 'relative height' bmse001330 6 7 . 0.2449487 . 'relative height' bmse001330 6 8 . 0.225399 . 'relative height' bmse001330 6 9 . 0.03467187 . 'relative height' bmse001330 6 10 . 0.03662965 . 'relative height' bmse001330 6 11 . 0.044989 . 'relative height' bmse001330 6 12 . 0.0534687 . 'relative height' bmse001330 6 13 . 0.1717739 . 'relative height' bmse001330 6 14 . 0.1688736 . 'relative height' bmse001330 6 15 . 0.02268919 . 'relative height' bmse001330 6 16 . 0.02326936 . 'relative height' bmse001330 6 17 . 0.06365366 . 'relative height' bmse001330 6 18 . 0.0924944 . 'relative height' bmse001330 6 19 . 0.09067078 . 'relative height' bmse001330 6 20 . 0.08055628 . 'relative height' bmse001330 6 21 . 0.08252381 . 'relative height' bmse001330 6 22 . 0.1057832 . 'relative height' bmse001330 6 23 . 0.09257089 . 'relative height' bmse001330 6 24 . 0.05432057 . 'relative height' bmse001330 6 25 . 0.05476988 . 'relative height' bmse001330 6 26 . 0.1225897 . 'relative height' bmse001330 6 27 . 0.132598 . 'relative height' bmse001330 6 28 . 0.2138048 . 'relative height' bmse001330 6 29 . 0.2204568 . 'relative height' bmse001330 6 30 . 0.06658072 . 'relative height' bmse001330 6 31 . 0.06256281 . 'relative height' bmse001330 6 32 . 0.2166862 . 'relative height' bmse001330 6 33 . 0.1916449 . 'relative height' bmse001330 6 34 . 0.3807556 . 'relative height' bmse001330 6 35 . 0.1807746 . 'relative height' bmse001330 6 36 . 0.192094 . 'relative height' bmse001330 6 37 . 0.02663785 . 'relative height' bmse001330 6 38 . 0.03203842 . 'relative height' bmse001330 6 39 . 0.03275399 . 'relative height' bmse001330 6 40 . 0.05605054 . 'relative height' bmse001330 6 41 . 0.04946498 . 'relative height' bmse001330 6 42 . 0.05165554 . 'relative height' bmse001330 6 43 . 0.04981632 . 'relative height' bmse001330 6 44 . 0.03643141 . 'relative height' bmse001330 6 45 . 0.08335295 . 'relative height' bmse001330 6 46 . 0.07705148 . 'relative height' bmse001330 6 47 . 0.2609273 . 'relative height' bmse001330 6 48 . 0.1884253 . 'relative height' bmse001330 6 49 . 0.1053648 . 'relative height' bmse001330 6 50 . 0.08419342 . 'relative height' bmse001330 6 51 . 0.056214 . 'relative height' bmse001330 6 52 . 0.1694615 . 'relative height' bmse001330 6 53 . 0.1329548 . 'relative height' bmse001330 6 54 . 0.1060888 . 'relative height' bmse001330 6 55 . 0.09709183 . 'relative height' bmse001330 6 56 . 0.08561728 . 'relative height' bmse001330 6 57 . 0.1142203 . 'relative height' bmse001330 6 58 . 0.0765595 . 'relative height' bmse001330 6 59 . 0.08701226 . 'relative height' bmse001330 6 60 . 0.08060241 . 'relative height' bmse001330 6 61 . 0.09035527 . 'relative height' bmse001330 6 62 . 0.1110176 . 'relative height' bmse001330 6 63 . 0.1365881 . 'relative height' bmse001330 6 64 . 0.2317386 . 'relative height' bmse001330 6 65 . 0.2214716 . 'relative height' bmse001330 6 66 . 0.1372407 . 'relative height' bmse001330 6 67 . 0.2015554 . 'relative height' bmse001330 6 68 . 0.1077213 . 'relative height' bmse001330 6 69 . 0.07365986 . 'relative height' bmse001330 6 70 . 0.05026764 . 'relative height' bmse001330 6 71 . 0.1413854 . 'relative height' bmse001330 6 72 . 0.1713068 . 'relative height' bmse001330 6 73 . 0.1789712 . 'relative height' bmse001330 6 74 . 0.1737088 . 'relative height' bmse001330 6 75 . 0.2331645 . 'relative height' bmse001330 6 76 . 0.2469023 . 'relative height' bmse001330 6 77 . 0.2621997 . 'relative height' bmse001330 6 78 . 0.2329637 . 'relative height' bmse001330 6 79 . 0.1068635 . 'relative height' bmse001330 6 80 . 0.1021592 . 'relative height' bmse001330 6 81 . 0.1135728 . 'relative height' bmse001330 6 82 . 0.1138655 . 'relative height' bmse001330 6 83 . 0.09102482 . 'relative height' bmse001330 6 84 . 0.08633946 . 'relative height' bmse001330 6 85 . 0.09646938 . 'relative height' bmse001330 6 86 . 0.2214727 . 'relative height' bmse001330 6 87 . 0.3204116 . 'relative height' bmse001330 6 88 . 0.2454706 . 'relative height' bmse001330 6 89 . 0.1387357 . 'relative height' bmse001330 6 90 . 0.03294491 . 'relative height' bmse001330 6 91 . 0.1137988 . 'relative height' bmse001330 6 92 . 0.4958889 . 'relative height' bmse001330 6 93 . 0.5224281 . 'relative height' bmse001330 6 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 6.713886 . . . . . . . . . . . bmse001330 6 2 . 1 6.700876 . . . . . . . . . . . bmse001330 6 3 . 1 6.401882 . . . . . . . . . . . bmse001330 6 4 . 1 6.393974 . . . . . . . . . . . bmse001330 6 5 . 1 5.137437 . . . . . . . . . . . bmse001330 6 6 . 1 5.129654 . . . . . . . . . . . bmse001330 6 7 . 1 5.126227 . . . . . . . . . . . bmse001330 6 8 . 1 5.117305 . . . . . . . . . . . bmse001330 6 9 . 1 5.047942 . . . . . . . . . . . bmse001330 6 10 . 1 5.040409 . . . . . . . . . . . bmse001330 6 11 . 1 5.010775 . . . . . . . . . . . bmse001330 6 12 . 1 5.00264 . . . . . . . . . . . bmse001330 6 13 . 1 4.997716 . . . . . . . . . . . bmse001330 6 14 . 1 4.989589 . . . . . . . . . . . bmse001330 6 15 . 1 4.907211 . . . . . . . . . . . bmse001330 6 16 . 1 4.8263 . . . . . . . . . . . bmse001330 6 17 . 1 4.466347 . . . . . . . . . . . bmse001330 6 18 . 1 4.456193 . . . . . . . . . . . bmse001330 6 19 . 1 4.45349 . . . . . . . . . . . bmse001330 6 20 . 1 4.443567 . . . . . . . . . . . bmse001330 6 21 . 1 4.357013 . . . . . . . . . . . bmse001330 6 22 . 1 4.341671 . . . . . . . . . . . bmse001330 6 23 . 1 4.328372 . . . . . . . . . . . bmse001330 6 24 . 1 4.314209 . . . . . . . . . . . bmse001330 6 25 . 1 4.300567 . . . . . . . . . . . bmse001330 6 26 . 1 4.280274 . . . . . . . . . . . bmse001330 6 27 . 1 4.265927 . . . . . . . . . . . bmse001330 6 28 . 1 4.2551 . . . . . . . . . . . bmse001330 6 29 . 1 4.24116 . . . . . . . . . . . bmse001330 6 30 . 1 4.22544 . . . . . . . . . . . bmse001330 6 31 . 1 4.212738 . . . . . . . . . . . bmse001330 6 32 . 1 4.199842 . . . . . . . . . . . bmse001330 6 33 . 1 4.195889 . . . . . . . . . . . bmse001330 6 34 . 1 4.187401 . . . . . . . . . . . bmse001330 6 35 . 1 4.124539 . . . . . . . . . . . bmse001330 6 36 . 1 4.115519 . . . . . . . . . . . bmse001330 6 37 . 1 3.779294 . . . . . . . . . . . bmse001330 6 38 . 1 3.772037 . . . . . . . . . . . bmse001330 6 39 . 1 3.76557 . . . . . . . . . . . bmse001330 6 40 . 1 3.755474 . . . . . . . . . . . bmse001330 6 41 . 1 3.748191 . . . . . . . . . . . bmse001330 6 42 . 1 3.741738 . . . . . . . . . . . bmse001330 6 43 . 1 3.734496 . . . . . . . . . . . bmse001330 6 44 . 1 3.703586 . . . . . . . . . . . bmse001330 6 45 . 1 3.667662 . . . . . . . . . . . bmse001330 6 46 . 1 3.661829 . . . . . . . . . . . bmse001330 6 47 . 1 3.641946 . . . . . . . . . . . bmse001330 6 48 . 1 3.63552 . . . . . . . . . . . bmse001330 6 49 . 1 3.622635 . . . . . . . . . . . bmse001330 6 50 . 1 3.590419 . . . . . . . . . . . bmse001330 6 51 . 1 3.585185 . . . . . . . . . . . bmse001330 6 52 . 1 3.571429 . . . . . . . . . . . bmse001330 6 53 . 1 3.552361 . . . . . . . . . . . bmse001330 6 54 . 1 3.543855 . . . . . . . . . . . bmse001330 6 55 . 1 3.536244 . . . . . . . . . . . bmse001330 6 56 . 1 3.529211 . . . . . . . . . . . bmse001330 6 57 . 1 3.522593 . . . . . . . . . . . bmse001330 6 58 . 1 3.508256 . . . . . . . . . . . bmse001330 6 59 . 1 3.494662 . . . . . . . . . . . bmse001330 6 60 . 1 3.487101 . . . . . . . . . . . bmse001330 6 61 . 1 3.480757 . . . . . . . . . . . bmse001330 6 62 . 1 3.473952 . . . . . . . . . . . bmse001330 6 63 . 1 3.460845 . . . . . . . . . . . bmse001330 6 64 . 1 3.452083 . . . . . . . . . . . bmse001330 6 65 . 1 3.433326 . . . . . . . . . . . bmse001330 6 66 . 1 3.426164 . . . . . . . . . . . bmse001330 6 67 . 1 3.415253 . . . . . . . . . . . bmse001330 6 68 . 1 3.405207 . . . . . . . . . . . bmse001330 6 69 . 1 3.394674 . . . . . . . . . . . bmse001330 6 70 . 1 3.382544 . . . . . . . . . . . bmse001330 6 71 . 1 3.285651 . . . . . . . . . . . bmse001330 6 72 . 1 3.26661 . . . . . . . . . . . bmse001330 6 73 . 1 3.258517 . . . . . . . . . . . bmse001330 6 74 . 1 3.252286 . . . . . . . . . . . bmse001330 6 75 . 1 3.244389 . . . . . . . . . . . bmse001330 6 76 . 1 3.233973 . . . . . . . . . . . bmse001330 6 77 . 1 3.223211 . . . . . . . . . . . bmse001330 6 78 . 1 3.20841 . . . . . . . . . . . bmse001330 6 79 . 1 3.175925 . . . . . . . . . . . bmse001330 6 80 . 1 3.167092 . . . . . . . . . . . bmse001330 6 81 . 1 3.159935 . . . . . . . . . . . bmse001330 6 82 . 1 3.151107 . . . . . . . . . . . bmse001330 6 83 . 1 3.142335 . . . . . . . . . . . bmse001330 6 84 . 1 3.133361 . . . . . . . . . . . bmse001330 6 85 . 1 2.511109 . . . . . . . . . . . bmse001330 6 86 . 1 2.507558 . . . . . . . . . . . bmse001330 6 87 . 1 2.503913 . . . . . . . . . . . bmse001330 6 88 . 1 2.500325 . . . . . . . . . . . bmse001330 6 89 . 1 2.496723 . . . . . . . . . . . bmse001330 6 90 . 1 2.031022 . . . . . . . . . . . bmse001330 6 91 . 1 1.233515 . . . . . . . . . . . bmse001330 6 92 . 1 1.000925 . . . . . . . . . . . bmse001330 6 93 . 1 0.987929 . . . . . . . . . . . bmse001330 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set02 _Spectral_peak_list.Entry_ID bmse001330 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001330 7 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 . . bmse001330 7 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 . . . bmse001330 7 2 . . . bmse001330 7 3 . . . bmse001330 7 4 . . . bmse001330 7 5 . . . bmse001330 7 6 . . . bmse001330 7 7 . . . bmse001330 7 8 . . . bmse001330 7 9 . . . bmse001330 7 10 . . . bmse001330 7 11 . . . bmse001330 7 12 . . . bmse001330 7 13 . . . bmse001330 7 14 . . . bmse001330 7 15 . . . bmse001330 7 16 . . . bmse001330 7 17 . . . bmse001330 7 18 . . . bmse001330 7 19 . . . bmse001330 7 20 . . . bmse001330 7 21 . . . bmse001330 7 22 . . . bmse001330 7 23 . . . bmse001330 7 24 . . . bmse001330 7 25 . . . bmse001330 7 26 . . . bmse001330 7 27 . . . bmse001330 7 28 . . . bmse001330 7 29 . . . bmse001330 7 30 . . . bmse001330 7 31 . . . bmse001330 7 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 . 0.0249791 . 'relative height' bmse001330 7 2 . 0.09674438 . 'relative height' bmse001330 7 3 . 0.0247934 . 'relative height' bmse001330 7 4 . 0.1050958 . 'relative height' bmse001330 7 5 . 0.1044118 . 'relative height' bmse001330 7 6 . 0.02139986 . 'relative height' bmse001330 7 7 . 0.09949461 . 'relative height' bmse001330 7 8 . 0.02282322 . 'relative height' bmse001330 7 9 . 0.1061144 . 'relative height' bmse001330 7 10 . 0.09657162 . 'relative height' bmse001330 7 11 . 0.1041067 . 'relative height' bmse001330 7 12 . 0.02538398 . 'relative height' bmse001330 7 13 . 0.1180373 . 'relative height' bmse001330 7 14 . 0.1242264 . 'relative height' bmse001330 7 15 . 0.02934385 . 'relative height' bmse001330 7 16 . 0.1077073 . 'relative height' bmse001330 7 17 . 0.02607585 . 'relative height' bmse001330 7 18 . 0.1059519 . 'relative height' bmse001330 7 19 . 0.02584402 . 'relative height' bmse001330 7 20 . 0.1028949 . 'relative height' bmse001330 7 21 . 0.006629901 . 'relative height' bmse001330 7 22 . 0.02331084 . 'relative height' bmse001330 7 23 . 0.1042153 . 'relative height' bmse001330 7 24 . 0.006228049 . 'relative height' bmse001330 7 25 . 0.09623382 . 'relative height' bmse001330 7 26 . 0.03632983 . 'relative height' bmse001330 7 27 . 0.09968299 . 'relative height' bmse001330 7 28 . 0.1183108 . 'relative height' bmse001330 7 29 . 0.03707967 . 'relative height' bmse001330 7 30 . 0.0732036 . 'relative height' bmse001330 7 31 . 0.1868816 . 'relative height' bmse001330 7 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 . 1 102.306229 . . . . . . . . . . . bmse001330 7 2 . 1 102.192574 . . . . . . . . . . . bmse001330 7 3 . 1 99.363075 . . . . . . . . . . . bmse001330 7 4 . 1 99.140953 . . . . . . . . . . . bmse001330 7 5 . 1 96.485901 . . . . . . . . . . . bmse001330 7 6 . 1 91.911285 . . . . . . . . . . . bmse001330 7 7 . 1 79.028252 . . . . . . . . . . . bmse001330 7 8 . 1 76.326042 . . . . . . . . . . . bmse001330 7 9 . 1 76.098289 . . . . . . . . . . . bmse001330 7 10 . 1 75.616096 . . . . . . . . . . . bmse001330 7 11 . 1 74.717705 . . . . . . . . . . . bmse001330 7 12 . 1 73.611534 . . . . . . . . . . . bmse001330 7 13 . 1 73.448456 . . . . . . . . . . . bmse001330 7 14 . 1 73.380386 . . . . . . . . . . . bmse001330 7 15 . 1 71.897972 . . . . . . . . . . . bmse001330 7 16 . 1 71.85405 . . . . . . . . . . . bmse001330 7 17 . 1 71.022324 . . . . . . . . . . . bmse001330 7 18 . 1 70.950699 . . . . . . . . . . . bmse001330 7 19 . 1 69.54705 . . . . . . . . . . . bmse001330 7 20 . 1 69.458206 . . . . . . . . . . . bmse001330 7 21 . 1 69.290939 . . . . . . . . . . . bmse001330 7 22 . 1 68.914001 . . . . . . . . . . . bmse001330 7 23 . 1 68.82151 . . . . . . . . . . . bmse001330 7 24 . 1 68.138451 . . . . . . . . . . . bmse001330 7 25 . 1 67.422256 . . . . . . . . . . . bmse001330 7 26 . 1 67.381889 . . . . . . . . . . . bmse001330 7 27 . 1 65.494995 . . . . . . . . . . . bmse001330 7 28 . 1 59.820629 . . . . . . . . . . . bmse001330 7 29 . 1 59.76849 . . . . . . . . . . . bmse001330 7 30 . 1 59.448513 . . . . . . . . . . . bmse001330 7 31 . 1 16.600239 . . . . . . . . . . . bmse001330 7 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 . . . . 18 102.306229 1 . 1 1 1 BMET001330 C18 . . . bmse001330 7 3 1 . . . . 17 99.363075 1 . 1 1 1 BMET001330 C17 . . . bmse001330 7 5 1 . . . . 16 96.485901 1 . 1 1 1 BMET001330 C16 . . . bmse001330 7 27 1 . . . . 4 65.494995 1 . 1 1 1 BMET001330 C4 . . . bmse001330 7 31 1 . . . . 1 16.600239 1 . 1 1 1 BMET001330 C1 . . . bmse001330 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Entry_ID bmse001330 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001330 8 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 . . bmse001330 8 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 . . . bmse001330 8 2 . . . bmse001330 8 3 . . . bmse001330 8 4 . . . bmse001330 8 5 . . . bmse001330 8 6 . . . bmse001330 8 7 . . . bmse001330 8 8 . . . bmse001330 8 9 . . . bmse001330 8 10 . . . bmse001330 8 11 . . . bmse001330 8 12 . . . bmse001330 8 13 . . . bmse001330 8 14 . . . bmse001330 8 15 . . . bmse001330 8 16 . . . bmse001330 8 17 . . . bmse001330 8 18 . . . bmse001330 8 19 . . . bmse001330 8 20 . . . bmse001330 8 21 . . . bmse001330 8 22 . . . bmse001330 8 23 . . . bmse001330 8 24 . . . bmse001330 8 25 . . . bmse001330 8 26 . . . bmse001330 8 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 . 3.056214 . 'relative height' bmse001330 8 2 . 12.3209 . 'relative height' bmse001330 8 3 . 2.948698 . 'relative height' bmse001330 8 4 . 12.16384 . 'relative height' bmse001330 8 5 . 12.63125 . 'relative height' bmse001330 8 6 . 2.762782 . 'relative height' bmse001330 8 7 . 11.0753 . 'relative height' bmse001330 8 8 . 2.772961 . 'relative height' bmse001330 8 9 . 13.12724 . 'relative height' bmse001330 8 10 . 12.66483 . 'relative height' bmse001330 8 11 . 13.55112 . 'relative height' bmse001330 8 12 . 4.537694 . 'relative height' bmse001330 8 13 . 3.570588 . 'relative height' bmse001330 8 14 . 14.20798 . 'relative height' bmse001330 8 15 . 15.0 . 'relative height' bmse001330 8 16 . 3.863046 . 'relative height' bmse001330 8 17 . 13.51109 . 'relative height' bmse001330 8 18 . 3.310523 . 'relative height' bmse001330 8 19 . 12.78869 . 'relative height' bmse001330 8 20 . 3.169027 . 'relative height' bmse001330 8 21 . 12.06662 . 'relative height' bmse001330 8 22 . 2.874294 . 'relative height' bmse001330 8 23 . 12.39422 . 'relative height' bmse001330 8 24 . 12.65333 . 'relative height' bmse001330 8 25 . 3.972546 . 'relative height' bmse001330 8 26 . 12.5884 . 'relative height' bmse001330 8 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 . 1 102.053497 . . . . . . . . . . . bmse001330 8 2 . 1 101.940224 . . . . . . . . . . . bmse001330 8 3 . 1 99.110672 . . . . . . . . . . . bmse001330 8 4 . 1 98.888641 . . . . . . . . . . . bmse001330 8 5 . 1 96.232681 . . . . . . . . . . . bmse001330 8 6 . 1 91.658295 . . . . . . . . . . . bmse001330 8 7 . 1 78.775803 . . . . . . . . . . . bmse001330 8 8 . 1 76.072754 . . . . . . . . . . . bmse001330 8 9 . 1 75.845818 . . . . . . . . . . . bmse001330 8 10 . 1 75.363152 . . . . . . . . . . . bmse001330 8 11 . 1 74.46534 . . . . . . . . . . . bmse001330 8 12 . 1 74.429916 . . . . . . . . . . . bmse001330 8 13 . 1 73.359573 . . . . . . . . . . . bmse001330 8 14 . 1 73.194893 . . . . . . . . . . . bmse001330 8 15 . 1 73.127594 . . . . . . . . . . . bmse001330 8 16 . 1 71.645752 . . . . . . . . . . . bmse001330 8 17 . 1 71.601631 . . . . . . . . . . . bmse001330 8 18 . 1 70.769951 . . . . . . . . . . . bmse001330 8 19 . 1 70.698296 . . . . . . . . . . . bmse001330 8 20 . 1 69.293732 . . . . . . . . . . . bmse001330 8 21 . 1 69.205315 . . . . . . . . . . . bmse001330 8 22 . 1 68.662064 . . . . . . . . . . . bmse001330 8 23 . 1 68.568764 . . . . . . . . . . . bmse001330 8 24 . 1 67.169296 . . . . . . . . . . . bmse001330 8 25 . 1 67.129562 . . . . . . . . . . . bmse001330 8 26 . 1 65.242661 . . . . . . . . . . . bmse001330 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Entry_ID bmse001330 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 15 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001330 9 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 . . bmse001330 9 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 . . . bmse001330 9 2 . . . bmse001330 9 3 . . . bmse001330 9 4 . . . bmse001330 9 5 . . . bmse001330 9 6 . . . bmse001330 9 7 . . . bmse001330 9 8 . . . bmse001330 9 9 . . . bmse001330 9 10 . . . bmse001330 9 11 . . . bmse001330 9 12 . . . bmse001330 9 13 . . . bmse001330 9 14 . . . bmse001330 9 15 . . . bmse001330 9 16 . . . bmse001330 9 17 . . . bmse001330 9 18 . . . bmse001330 9 19 . . . bmse001330 9 20 . . . bmse001330 9 21 . . . bmse001330 9 22 . . . bmse001330 9 23 . . . bmse001330 9 24 . . . bmse001330 9 25 . . . bmse001330 9 26 . . . bmse001330 9 27 . . . bmse001330 9 28 . . . bmse001330 9 29 . . . bmse001330 9 30 . . . bmse001330 9 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 . 1.655172 . 'relative height' bmse001330 9 2 . 7.805311 . 'relative height' bmse001330 9 3 . 1.940341 . 'relative height' bmse001330 9 4 . 7.294338 . 'relative height' bmse001330 9 5 . 8.129198 . 'relative height' bmse001330 9 6 . 1.763349 . 'relative height' bmse001330 9 7 . 6.712793 . 'relative height' bmse001330 9 8 . 1.422185 . 'relative height' bmse001330 9 9 . 8.453081 . 'relative height' bmse001330 9 10 . 8.179865 . 'relative height' bmse001330 9 11 . 8.468569 . 'relative height' bmse001330 9 12 . 2.511882 . 'relative height' bmse001330 9 13 . 2.180077 . 'relative height' bmse001330 9 14 . 8.825296 . 'relative height' bmse001330 9 15 . 9.18916 . 'relative height' bmse001330 9 16 . 2.13204 . 'relative height' bmse001330 9 17 . 8.161571 . 'relative height' bmse001330 9 18 . 1.778001 . 'relative height' bmse001330 9 19 . 7.417765 . 'relative height' bmse001330 9 20 . 1.680057 . 'relative height' bmse001330 9 21 . 8.050491 . 'relative height' bmse001330 9 22 . 1.736955 . 'relative height' bmse001330 9 23 . 7.698059 . 'relative height' bmse001330 9 24 . 7.721865 . 'relative height' bmse001330 9 25 . 2.460779 . 'relative height' bmse001330 9 26 . 7.296416 . 'relative height' bmse001330 9 27 . -10.41352 . 'relative height' bmse001330 9 28 . -3.239099 . 'relative height' bmse001330 9 29 . -7.514724 . 'relative height' bmse001330 9 30 . 15.0 . 'relative height' bmse001330 9 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 . 1 102.051186 . . . . . . . . . . . bmse001330 9 2 . 1 101.937828 . . . . . . . . . . . bmse001330 9 3 . 1 99.106941 . . . . . . . . . . . bmse001330 9 4 . 1 98.885956 . . . . . . . . . . . bmse001330 9 5 . 1 96.229744 . . . . . . . . . . . bmse001330 9 6 . 1 91.655441 . . . . . . . . . . . bmse001330 9 7 . 1 78.772354 . . . . . . . . . . . bmse001330 9 8 . 1 76.071205 . . . . . . . . . . . bmse001330 9 9 . 1 75.84317 . . . . . . . . . . . bmse001330 9 10 . 1 75.359932 . . . . . . . . . . . bmse001330 9 11 . 1 74.462578 . . . . . . . . . . . bmse001330 9 12 . 1 74.425499 . . . . . . . . . . . bmse001330 9 13 . 1 73.356514 . . . . . . . . . . . bmse001330 9 14 . 1 73.191887 . . . . . . . . . . . bmse001330 9 15 . 1 73.125107 . . . . . . . . . . . bmse001330 9 16 . 1 71.643127 . . . . . . . . . . . bmse001330 9 17 . 1 71.59861 . . . . . . . . . . . bmse001330 9 18 . 1 70.764824 . . . . . . . . . . . bmse001330 9 19 . 1 70.695946 . . . . . . . . . . . bmse001330 9 20 . 1 69.290436 . . . . . . . . . . . bmse001330 9 21 . 1 69.202553 . . . . . . . . . . . bmse001330 9 22 . 1 68.660057 . . . . . . . . . . . bmse001330 9 23 . 1 68.56591 . . . . . . . . . . . bmse001330 9 24 . 1 67.165764 . . . . . . . . . . . bmse001330 9 25 . 1 67.122559 . . . . . . . . . . . bmse001330 9 26 . 1 65.24012 . . . . . . . . . . . bmse001330 9 27 . 1 59.564358 . . . . . . . . . . . bmse001330 9 28 . 1 59.511826 . . . . . . . . . . . bmse001330 9 29 . 1 59.19239 . . . . . . . . . . . bmse001330 9 30 . 1 16.344788 . . . . . . . . . . . bmse001330 9 stop_ save_