######################### # Spectral peak lists # ######################### save_Amide_N-NOESY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Amide_N-NOESY _Spectral_peak_list.Entry_ID 15943 _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 9 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _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 HN . . 3607.614 . . . . . . . 15943 1 2 . . N 15 N . . 2919.708 . . . . . . . 15943 1 3 . . H 1 H . . 11160.714 . . . . . . . 15943 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.03E7 . volume 15943 1 2 9110000.0 . volume 15943 1 3 8640000.0 . volume 15943 1 4 9030000.0 . volume 15943 1 5 1.68E7 . volume 15943 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 119.732 . . . . . . . . . . . . . 15943 1 1 2 8.231 . . . . . . . . . . . . . 15943 1 1 3 7.849 . . . . . . . . . . . . . 15943 1 2 1 126.019 . . . . . . . . . . . . . 15943 1 2 2 8.265 . . . . . . . . . . . . . 15943 1 2 3 8.44 . . . . . . . . . . . . . 15943 1 3 1 126.019 . . . . . . . . . . . . . 15943 1 3 2 5.885 . . . . . . . . . . . . . 15943 1 3 3 8.425 . . . . . . . . . . . . . 15943 1 4 1 126.019 . . . . . . . . . . . . . 15943 1 4 2 0.637 . . . . . . . . . . . . . 15943 1 4 3 8.455 . . . . . . . . . . . . . 15943 1 5 1 124.53 . . . . . . . . . . . . . 15943 1 5 2 7.917 . . . . . . . . . . . . . 15943 1 5 3 8.472 . . . . . . . . . . . . . 15943 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 . . . 119.732 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 1 2 . . . 8.231 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 2 1 . . . 126.019 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 2 2 . . . 8.265 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 3 1 . . . 126.019 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 3 2 . . . 5.885 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 4 1 . . . 126.019 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 4 2 . . . 0.637 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 5 1 . . . 124.53 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 5 2 . . . 7.917 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_Aliphatic_C-CNOESY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Aliphatic_C-CNOESY _Spectral_peak_list.Entry_ID 15943 _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 10 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _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 Aliphatics . . 6009.615 . . . . . . . 15943 2 2 . . C 13 Aliphatics . . 13071.895 . . . . . . . 15943 2 3 . . H 1 H . . 11198.208 . . . . . . . 15943 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.03E7 . volume 15943 2 2 1.65E7 . volume 15943 2 3 2.54E7 . volume 15943 2 4 3.21E7 . volume 15943 2 5 8900000.0 . volume 15943 2 6 3.69E7 . volume 15943 2 7 2.69E7 . volume 15943 2 8 8000000.0 . volume 15943 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 45.239 . . . . . . . . . . . . . 15943 2 1 2 0.874 . . . . . . . . . . . . . 15943 2 1 3 3.928 . . . . . . . . . . . . . 15943 2 2 1 32.713 . . . . . . . . . . . . . 15943 2 2 2 1.44 . . . . . . . . . . . . . 15943 2 2 3 2.055 . . . . . . . . . . . . . 15943 2 3 1 21.287 . . . . . . . . . . . . . 15943 2 3 2 1.463 . . . . . . . . . . . . . 15943 2 3 3 0.866 . . . . . . . . . . . . . 15943 2 4 1 21.287 . . . . . . . . . . . . . 15943 2 4 2 2.012 . . . . . . . . . . . . . 15943 2 4 3 0.864 . . . . . . . . . . . . . 15943 2 5 1 21.287 . . . . . . . . . . . . . 15943 2 5 2 4.315 . . . . . . . . . . . . . 15943 2 5 3 0.866 . . . . . . . . . . . . . 15943 2 6 1 20.831 . . . . . . . . . . . . . 15943 2 6 2 1.29 . . . . . . . . . . . . . 15943 2 6 3 0.886 . . . . . . . . . . . . . 15943 2 7 1 20.831 . . . . . . . . . . . . . 15943 2 7 2 1.449 . . . . . . . . . . . . . 15943 2 7 3 0.888 . . . . . . . . . . . . . 15943 2 8 1 60.774 . . . . . . . . . . . . . 15943 2 8 2 8.134 . . . . . . . . . . . . . 15943 2 8 3 4.192 . . . . . . . . . . . . . 15943 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 . . . 45.239 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 1 2 . . . 0.874 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 2 1 . . . 32.713 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 2 2 . . . 1.44 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 3 1 . . . 21.287 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 3 2 . . . 1.463 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 4 1 . . . 21.287 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 4 2 . . . 2.012 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 5 1 . . . 21.287 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 5 2 . . . 4.315 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 6 1 . . . 20.831 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 6 2 . . . 1.29 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 7 1 . . . 20.831 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 7 2 . . . 1.449 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 8 1 . . . 60.774 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 8 2 . . . 8.134 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_Aromatic_C-NOESY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Aromatic_C-NOESY _Spectral_peak_list.Entry_ID 15943 _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 10 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _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 Aromatics . . 2005.441 . . . . . . . 15943 3 2 . . C 13 Aromatics . . 5434.783 . . . . . . . 15943 3 3 . . H 1 H . . 11198.208 . . . . . . . 15943 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 5.32E7 . volume 15943 3 2 2.25E8 . volume 15943 3 3 1.47E7 . volume 15943 3 4 1.84E7 . volume 15943 3 5 1.73E7 . volume 15943 3 6 1.38E7 . volume 15943 3 7 1.89E7 . volume 15943 3 8 1.89E8 . volume 15943 3 9 4.85E7 . volume 15943 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 118.986 . . . . . . . . . . . . . 15943 3 1 2 7.241 . . . . . . . . . . . . . 15943 3 1 3 6.914 . . . . . . . . . . . . . 15943 3 2 1 118.986 . . . . . . . . . . . . . 15943 3 2 2 6.918 . . . . . . . . . . . . . 15943 3 2 3 6.913 . . . . . . . . . . . . . 15943 3 3 1 133.804 . . . . . . . . . . . . . 15943 3 3 2 3.356 . . . . . . . . . . . . . 15943 3 3 3 7.241 . . . . . . . . . . . . . 15943 3 4 1 133.804 . . . . . . . . . . . . . 15943 3 4 2 2.804 . . . . . . . . . . . . . 15943 3 4 3 7.241 . . . . . . . . . . . . . 15943 3 5 1 133.804 . . . . . . . . . . . . . 15943 3 5 2 4.044 . . . . . . . . . . . . . 15943 3 5 3 7.241 . . . . . . . . . . . . . 15943 3 6 1 133.804 . . . . . . . . . . . . . 15943 3 6 2 4.868 . . . . . . . . . . . . . 15943 3 6 3 7.24 . . . . . . . . . . . . . 15943 3 7 1 133.804 . . . . . . . . . . . . . 15943 3 7 2 1.224 . . . . . . . . . . . . . 15943 3 7 3 7.238 . . . . . . . . . . . . . 15943 3 8 1 133.804 . . . . . . . . . . . . . 15943 3 8 2 7.258 . . . . . . . . . . . . . 15943 3 8 3 7.239 . . . . . . . . . . . . . 15943 3 9 1 133.804 . . . . . . . . . . . . . 15943 3 9 2 6.918 . . . . . . . . . . . . . 15943 3 9 3 7.24 . . . . . . . . . . . . . 15943 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 . . . 118.986 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 1 2 . . . 7.241 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 2 1 . . . 118.986 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 2 2 . . . 6.918 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 3 1 . . . 133.804 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 3 2 . . . 3.356 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 4 1 . . . 133.804 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 4 2 . . . 2.804 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 5 1 . . . 133.804 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 5 2 . . . 4.044 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 6 1 . . . 133.804 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 6 2 . . . 4.868 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 7 1 . . . 133.804 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 7 2 . . . 1.224 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 8 1 . . . 133.804 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 8 2 . . . 7.258 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 9 1 . . . 133.804 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 9 2 . . . 6.918 . . . . . . . . . . . 0 . . . . . . 1 . . 15943 3 stop_ save_