######################### # 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 bmse001222 _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 . . . . . . bmse001222 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 . . bmse001222 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 . . . bmse001222 1 2 . . . bmse001222 1 3 . . . bmse001222 1 4 . . . bmse001222 1 5 . . . bmse001222 1 6 . . . bmse001222 1 7 . . . bmse001222 1 8 . . . bmse001222 1 9 . . . bmse001222 1 10 . . . bmse001222 1 11 . . . bmse001222 1 12 . . . bmse001222 1 13 . . . bmse001222 1 14 . . . bmse001222 1 15 . . . bmse001222 1 16 . . . bmse001222 1 17 . . . bmse001222 1 18 . . . bmse001222 1 19 . . . bmse001222 1 20 . . . bmse001222 1 21 . . . bmse001222 1 22 . . . bmse001222 1 23 . . . bmse001222 1 24 . . . bmse001222 1 25 . . . bmse001222 1 26 . . . bmse001222 1 27 . . . bmse001222 1 28 . . . bmse001222 1 29 . . . bmse001222 1 30 . . . bmse001222 1 31 . . . bmse001222 1 32 . . . bmse001222 1 33 . . . bmse001222 1 34 . . . bmse001222 1 35 . . . bmse001222 1 36 . . . bmse001222 1 37 . . . bmse001222 1 38 . . . bmse001222 1 39 . . . bmse001222 1 40 . . . bmse001222 1 41 . . . bmse001222 1 42 . . . bmse001222 1 43 . . . bmse001222 1 44 . . . bmse001222 1 45 . . . bmse001222 1 46 . . . bmse001222 1 47 . . . bmse001222 1 48 . . . bmse001222 1 49 . . . bmse001222 1 50 . . . bmse001222 1 51 . . . bmse001222 1 52 . . . bmse001222 1 53 . . . bmse001222 1 54 . . . bmse001222 1 55 . . . bmse001222 1 56 . . . bmse001222 1 57 . . . bmse001222 1 58 . . . bmse001222 1 59 . . . bmse001222 1 60 . . . bmse001222 1 61 . . . bmse001222 1 62 . . . bmse001222 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.17 . 'relative height' bmse001222 1 2 . 1.16 . 'relative height' bmse001222 1 3 . 1.48 . 'relative height' bmse001222 1 4 . 1.76 . 'relative height' bmse001222 1 5 . 0.28 . 'relative height' bmse001222 1 6 . 0.33 . 'relative height' bmse001222 1 7 . 0.62 . 'relative height' bmse001222 1 8 . 0.57 . 'relative height' bmse001222 1 9 . 0.58 . 'relative height' bmse001222 1 10 . 0.28 . 'relative height' bmse001222 1 11 . 0.24 . 'relative height' bmse001222 1 12 . 0.57 . 'relative height' bmse001222 1 13 . 0.73 . 'relative height' bmse001222 1 14 . 1.34 . 'relative height' bmse001222 1 15 . 0.76 . 'relative height' bmse001222 1 16 . 0.95 . 'relative height' bmse001222 1 17 . 0.59 . 'relative height' bmse001222 1 18 . 0.65 . 'relative height' bmse001222 1 19 . 0.62 . 'relative height' bmse001222 1 20 . 0.60 . 'relative height' bmse001222 1 21 . 0.48 . 'relative height' bmse001222 1 22 . 0.25 . 'relative height' bmse001222 1 23 . 0.55 . 'relative height' bmse001222 1 24 . 0.60 . 'relative height' bmse001222 1 25 . 1.00 . 'relative height' bmse001222 1 26 . 1.13 . 'relative height' bmse001222 1 27 . 1.03 . 'relative height' bmse001222 1 28 . 0.75 . 'relative height' bmse001222 1 29 . 1.37 . 'relative height' bmse001222 1 30 . 1.00 . 'relative height' bmse001222 1 31 . 1.53 . 'relative height' bmse001222 1 32 . 0.46 . 'relative height' bmse001222 1 33 . 0.41 . 'relative height' bmse001222 1 34 . 0.21 . 'relative height' bmse001222 1 35 . 0.23 . 'relative height' bmse001222 1 36 . 0.46 . 'relative height' bmse001222 1 37 . 0.31 . 'relative height' bmse001222 1 38 . 0.30 . 'relative height' bmse001222 1 39 . 0.44 . 'relative height' bmse001222 1 40 . 0.31 . 'relative height' bmse001222 1 41 . 0.30 . 'relative height' bmse001222 1 42 . 0.48 . 'relative height' bmse001222 1 43 . 0.30 . 'relative height' bmse001222 1 44 . 0.26 . 'relative height' bmse001222 1 45 . 0.24 . 'relative height' bmse001222 1 46 . 0.40 . 'relative height' bmse001222 1 47 . 1.09 . 'relative height' bmse001222 1 48 . 1.03 . 'relative height' bmse001222 1 49 . 0.33 . 'relative height' bmse001222 1 50 . 0.82 . 'relative height' bmse001222 1 51 . 1.55 . 'relative height' bmse001222 1 52 . 0.76 . 'relative height' bmse001222 1 53 . 0.89 . 'relative height' bmse001222 1 54 . 1.07 . 'relative height' bmse001222 1 55 . 0.91 . 'relative height' bmse001222 1 56 . 1.20 . 'relative height' bmse001222 1 57 . 0.34 . 'relative height' bmse001222 1 58 . 0.31 . 'relative height' bmse001222 1 59 . 0.30 . 'relative height' bmse001222 1 60 . 0.29 . 'relative height' bmse001222 1 61 . 0.48 . 'relative height' bmse001222 1 62 . 0.46 . 'relative height' bmse001222 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 4.4671 . . . . . . . . . . . bmse001222 1 2 . 1 4.4573 . . . . . . . . . . . bmse001222 1 3 . 1 4.2197 . . . . . . . . . . . bmse001222 1 4 . 1 4.2076 . . . . . . . . . . . bmse001222 1 5 . 1 4.1024 . . . . . . . . . . . bmse001222 1 6 . 1 4.0989 . . . . . . . . . . . bmse001222 1 7 . 1 4.0899 . . . . . . . . . . . bmse001222 1 8 . 1 4.0779 . . . . . . . . . . . bmse001222 1 9 . 1 4.0764 . . . . . . . . . . . bmse001222 1 10 . 1 4.0673 . . . . . . . . . . . bmse001222 1 11 . 1 4.0637 . . . . . . . . . . . bmse001222 1 12 . 1 3.3794 . . . . . . . . . . . bmse001222 1 13 . 1 3.3695 . . . . . . . . . . . bmse001222 1 14 . 1 3.3612 . . . . . . . . . . . bmse001222 1 15 . 1 3.3431 . . . . . . . . . . . bmse001222 1 16 . 1 3.3312 . . . . . . . . . . . bmse001222 1 17 . 1 3.3214 . . . . . . . . . . . bmse001222 1 18 . 1 3.3136 . . . . . . . . . . . bmse001222 1 19 . 1 3.3116 . . . . . . . . . . . bmse001222 1 20 . 1 3.3036 . . . . . . . . . . . bmse001222 1 21 . 1 3.2936 . . . . . . . . . . . bmse001222 1 22 . 1 3.2836 . . . . . . . . . . . bmse001222 1 23 . 1 2.9769 . . . . . . . . . . . bmse001222 1 24 . 1 2.9680 . . . . . . . . . . . bmse001222 1 25 . 1 2.9593 . . . . . . . . . . . bmse001222 1 26 . 1 2.9503 . . . . . . . . . . . bmse001222 1 27 . 1 2.9457 . . . . . . . . . . . bmse001222 1 28 . 1 2.9421 . . . . . . . . . . . bmse001222 1 29 . 1 2.9352 . . . . . . . . . . . bmse001222 1 30 . 1 2.9250 . . . . . . . . . . . bmse001222 1 31 . 1 2.9146 . . . . . . . . . . . bmse001222 1 32 . 1 2.9007 . . . . . . . . . . . bmse001222 1 33 . 1 2.8967 . . . . . . . . . . . bmse001222 1 34 . 1 2.0881 . . . . . . . . . . . bmse001222 1 35 . 1 2.0839 . . . . . . . . . . . bmse001222 1 36 . 1 2.0697 . . . . . . . . . . . bmse001222 1 37 . 1 2.0657 . . . . . . . . . . . bmse001222 1 38 . 1 2.0612 . . . . . . . . . . . bmse001222 1 39 . 1 2.0559 . . . . . . . . . . . bmse001222 1 40 . 1 2.0509 . . . . . . . . . . . bmse001222 1 41 . 1 2.0462 . . . . . . . . . . . bmse001222 1 42 . 1 2.0426 . . . . . . . . . . . bmse001222 1 43 . 1 2.0390 . . . . . . . . . . . bmse001222 1 44 . 1 2.0282 . . . . . . . . . . . bmse001222 1 45 . 1 2.0241 . . . . . . . . . . . bmse001222 1 46 . 1 1.8979 . . . . . . . . . . . bmse001222 1 47 . 1 1.8803 . . . . . . . . . . . bmse001222 1 48 . 1 1.8627 . . . . . . . . . . . bmse001222 1 49 . 1 1.8449 . . . . . . . . . . . bmse001222 1 50 . 1 1.7278 . . . . . . . . . . . bmse001222 1 51 . 1 1.7073 . . . . . . . . . . . bmse001222 1 52 . 1 1.6868 . . . . . . . . . . . bmse001222 1 53 . 1 1.5477 . . . . . . . . . . . bmse001222 1 54 . 1 1.5392 . . . . . . . . . . . bmse001222 1 55 . 1 1.5291 . . . . . . . . . . . bmse001222 1 56 . 1 1.5203 . . . . . . . . . . . bmse001222 1 57 . 1 1.5134 . . . . . . . . . . . bmse001222 1 58 . 1 1.5096 . . . . . . . . . . . bmse001222 1 59 . 1 1.5051 . . . . . . . . . . . bmse001222 1 60 . 1 1.5014 . . . . . . . . . . . bmse001222 1 61 . 1 1.4957 . . . . . . . . . . . bmse001222 1 62 . 1 1.4920 . . . . . . . . . . . bmse001222 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 bmse001222 _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 . . . . . . bmse001222 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 . . bmse001222 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 . . . bmse001222 2 2 . . . bmse001222 2 3 . . . bmse001222 2 4 . . . bmse001222 2 5 . . . bmse001222 2 6 . . . bmse001222 2 7 . . . bmse001222 2 8 . . . bmse001222 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 . 0.60 . 'relative height' bmse001222 2 2 . 0.69 . 'relative height' bmse001222 2 3 . 0.69 . 'relative height' bmse001222 2 4 . 0.72 . 'relative height' bmse001222 2 5 . 0.66 . 'relative height' bmse001222 2 6 . 0.63 . 'relative height' bmse001222 2 7 . 0.72 . 'relative height' bmse001222 2 8 . 0.65 . 'relative height' bmse001222 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 79.6567 . . . . . . . . . . . bmse001222 2 2 . 1 72.9758 . . . . . . . . . . . bmse001222 2 3 . 1 70.3575 . . . . . . . . . . . bmse001222 2 4 . 1 69.1710 . . . . . . . . . . . bmse001222 2 5 . 1 68.8481 . . . . . . . . . . . bmse001222 2 6 . 1 57.1164 . . . . . . . . . . . bmse001222 2 7 . 1 52.0008 . . . . . . . . . . . bmse001222 2 8 . 1 33.5693 . . . . . . . . . . . bmse001222 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 6 1 . . . . 3 57.1164 1 . 1 1 1 BMET001222 C3 . . . bmse001222 2 7 1 . . . . 2 52.0008 1 . 1 1 1 BMET001222 C2 . . . bmse001222 2 8 1 . . . . 1 33.5693 1 . 1 1 1 BMET001222 C1 . . . bmse001222 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 bmse001222 _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 . . . . . . bmse001222 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 . . bmse001222 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 . . . bmse001222 3 2 . . . bmse001222 3 3 . . . bmse001222 3 4 . . . bmse001222 3 5 . . . bmse001222 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 . 12.73 . 'relative height' bmse001222 3 2 . 13.94 . 'relative height' bmse001222 3 3 . 12.33 . 'relative height' bmse001222 3 4 . 15.00 . 'relative height' bmse001222 3 5 . 12.78 . 'relative height' bmse001222 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 79.6542 . . . . . . . . . . . bmse001222 3 2 . 1 72.9756 . . . . . . . . . . . bmse001222 3 3 . 1 70.3563 . . . . . . . . . . . bmse001222 3 4 . 1 69.1682 . . . . . . . . . . . bmse001222 3 5 . 1 68.8477 . . . . . . . . . . . bmse001222 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 bmse001222 _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 . . . . . . bmse001222 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 . . bmse001222 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 . . . bmse001222 4 2 . . . bmse001222 4 3 . . . bmse001222 4 4 . . . bmse001222 4 5 . . . bmse001222 4 6 . . . bmse001222 4 7 . . . bmse001222 4 8 . . . bmse001222 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 . 10.75 . 'relative height' bmse001222 4 2 . 9.79 . 'relative height' bmse001222 4 3 . 8.63 . 'relative height' bmse001222 4 4 . 12.53 . 'relative height' bmse001222 4 5 . 7.18 . 'relative height' bmse001222 4 6 . -12.45 . 'relative height' bmse001222 4 7 . -15.00 . 'relative height' bmse001222 4 8 . -9.45 . 'relative height' bmse001222 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 79.6504 . . . . . . . . . . . bmse001222 4 2 . 1 72.9726 . . . . . . . . . . . bmse001222 4 3 . 1 70.3510 . . . . . . . . . . . bmse001222 4 4 . 1 69.1649 . . . . . . . . . . . bmse001222 4 5 . 1 68.8429 . . . . . . . . . . . bmse001222 4 6 . 1 57.1112 . . . . . . . . . . . bmse001222 4 7 . 1 51.9949 . . . . . . . . . . . bmse001222 4 8 . 1 33.5636 . . . . . . . . . . . bmse001222 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 bmse001222 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001222 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001222 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 . . bmse001222 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 . . . bmse001222 5 2 . . . bmse001222 5 3 . . . bmse001222 5 4 . . . bmse001222 5 5 . . . bmse001222 5 6 . . . bmse001222 5 7 . . . bmse001222 5 8 . . . bmse001222 5 9 . . . bmse001222 5 10 . . . bmse001222 5 11 . . . bmse001222 5 12 . . . bmse001222 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 . 274380.51 . 'relative height' bmse001222 5 2 . 245206.89 . 'relative height' bmse001222 5 3 . 252358.22 . 'relative height' bmse001222 5 4 . 234736.46 . 'relative height' bmse001222 5 5 . 251102.01 . 'relative height' bmse001222 5 6 . 186853.85 . 'relative height' bmse001222 5 7 . 192584.02 . 'relative height' bmse001222 5 8 . 142123.07 . 'relative height' bmse001222 5 9 . 148372.49 . 'relative height' bmse001222 5 10 . 105239.13 . 'relative height' bmse001222 5 11 . 251945.02 . 'relative height' bmse001222 5 12 . 207472.65 . 'relative height' bmse001222 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 79.3523 . . . . . . . . . . . bmse001222 5 1 . 2 2.9477 . . . . . . . . . . . bmse001222 5 2 . 1 72.7453 . . . . . . . . . . . bmse001222 5 2 . 2 1.5322 . . . . . . . . . . . bmse001222 5 3 . 1 70.0752 . . . . . . . . . . . bmse001222 5 3 . 2 3.3077 . . . . . . . . . . . bmse001222 5 4 . 1 68.5689 . . . . . . . . . . . bmse001222 5 4 . 2 3.3417 . . . . . . . . . . . bmse001222 5 5 . 1 68.9112 . . . . . . . . . . . bmse001222 5 5 . 2 4.0713 . . . . . . . . . . . bmse001222 5 6 . 1 56.7928 . . . . . . . . . . . bmse001222 5 6 . 2 1.7104 . . . . . . . . . . . bmse001222 5 7 . 1 51.6673 . . . . . . . . . . . bmse001222 5 7 . 2 1.8695 . . . . . . . . . . . bmse001222 5 8 . 1 39.5311 . . . . . . . . . . . bmse001222 5 8 . 2 2.4987 . . . . . . . . . . . bmse001222 5 9 . 1 33.2862 . . . . . . . . . . . bmse001222 5 9 . 2 2.0575 . . . . . . . . . . . bmse001222 5 10 . 1 33.3451 . . . . . . . . . . . bmse001222 5 10 . 2 1.5043 . . . . . . . . . . . bmse001222 5 11 . 1 56.7928 . . . . . . . . . . . bmse001222 5 11 . 2 2.9326 . . . . . . . . . . . bmse001222 5 12 . 1 51.7262 . . . . . . . . . . . bmse001222 5 12 . 2 2.9073 . . . . . . . . . . . bmse001222 5 stop_ save_