data_35036 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35036 _Entry.Title ; SOLUTION STRUCTURE OF GLUCAGON PEPTIDE IN WATER ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-02-18 _Entry.Accession_date 2026-02-18 _Entry.Last_release_date 2026-08-14 _Entry.Original_release_date 2026-08-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Santoro A. . . . 35036 2 M. Buonocore M. . . . 35036 3 A.M. D'Ursi A.M. . . . 35036 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Glucagon . 35036 HORMONE . 35036 diabetes . 35036 'hormone peptide' . 35036 pancreas . 35036 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35036 spectral_peak_list 1 35036 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 159 35036 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-08-19 . original BMRB . 35036 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 28TG 'BMRB Entry Tracking System' 35036 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35036 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42557738 _Citation.DOI 10.1002/pro.70750 _Citation.Full_citation . _Citation.Title ; Conformational determinants of glucagon stability and aggregation kinetics in aqueous and commercial formulations. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 35 _Citation.Journal_issue . _Citation.Journal_ASTM PRCIEI _Citation.Journal_ISSN 1469-896X _Citation.Journal_CSD 0795 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e70750 _Citation.Page_last e70750 _Citation.Year 2026 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Santoro A. . . . 35036 1 2 M. Macis M. . . . 35036 1 3 M. Buonocore M. . . . 35036 1 4 A. Ricci A. . . . 35036 1 5 . "D'Ursi, A.M." . . . . 35036 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35036 _Assembly.ID 1 _Assembly.Name Pro-glucagon _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 35036 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35036 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HSQGTFTSDYSKYLDSRRAQ DFVQWLMNT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3486.781 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HIS . 35036 1 2 . SER . 35036 1 3 . GLN . 35036 1 4 . GLY . 35036 1 5 . THR . 35036 1 6 . PHE . 35036 1 7 . THR . 35036 1 8 . SER . 35036 1 9 . ASP . 35036 1 10 . TYR . 35036 1 11 . SER . 35036 1 12 . LYS . 35036 1 13 . TYR . 35036 1 14 . LEU . 35036 1 15 . ASP . 35036 1 16 . SER . 35036 1 17 . ARG . 35036 1 18 . ARG . 35036 1 19 . ALA . 35036 1 20 . GLN . 35036 1 21 . ASP . 35036 1 22 . PHE . 35036 1 23 . VAL . 35036 1 24 . GLN . 35036 1 25 . TRP . 35036 1 26 . LEU . 35036 1 27 . MET . 35036 1 28 . ASN . 35036 1 29 . THR . 35036 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . HIS 1 1 35036 1 . SER 2 2 35036 1 . GLN 3 3 35036 1 . GLY 4 4 35036 1 . THR 5 5 35036 1 . PHE 6 6 35036 1 . THR 7 7 35036 1 . SER 8 8 35036 1 . ASP 9 9 35036 1 . TYR 10 10 35036 1 . SER 11 11 35036 1 . LYS 12 12 35036 1 . TYR 13 13 35036 1 . LEU 14 14 35036 1 . ASP 15 15 35036 1 . SER 16 16 35036 1 . ARG 17 17 35036 1 . ARG 18 18 35036 1 . ALA 19 19 35036 1 . GLN 20 20 35036 1 . ASP 21 21 35036 1 . PHE 22 22 35036 1 . VAL 23 23 35036 1 . GLN 24 24 35036 1 . TRP 25 25 35036 1 . LEU 26 26 35036 1 . MET 27 27 35036 1 . ASN 28 28 35036 1 . THR 29 29 35036 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 35036 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 35036 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 35036 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 35036 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35036 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '90 % H2O, 10 % [U-100% 2H] D2O, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . . . . mM . . . . 35036 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 35036 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 35036 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 35036 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . 'Not defined' 35036 1 pH 3.5 . pH 35036 1 pressure 1 . Pa 35036 1 temperature 300 0.5 K 35036 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35036 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . . 35036 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35036 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35036 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 35036 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35036 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35036 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 35036 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 35036 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 35036 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 35036 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 600 . . . 35036 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 35036 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35036 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35036 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 35036 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35036 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 35036 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 35036 1 2 '2D 1H-1H TOCSY' . . . 35036 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER H H 1 8.776 0.004 . 1 . . . . A 2 SER H . 35036 1 2 . 1 . 1 2 2 SER HA H 1 4.461 0.001 . 1 . . . . A 2 SER HA . 35036 1 3 . 1 . 1 2 2 SER HB2 H 1 3.793 0.001 . 2 . . . . A 2 SER HB2 . 35036 1 4 . 1 . 1 2 2 SER HB3 H 1 3.793 0.001 . 2 . . . . A 2 SER HB3 . 35036 1 5 . 1 . 1 3 3 GLN H H 1 8.681 0.004 . 1 . . . . A 3 GLN H . 35036 1 6 . 1 . 1 3 3 GLN HA H 1 4.335 0.005 . 1 . . . . A 3 GLN HA . 35036 1 7 . 1 . 1 3 3 GLN HB2 H 1 2.057 0.011 . . . . . . A 3 GLN HB2 . 35036 1 8 . 1 . 1 3 3 GLN HB3 H 1 1.948 0.004 . . . . . . A 3 GLN HB3 . 35036 1 9 . 1 . 1 3 3 GLN HG2 H 1 2.317 0.007 . 2 . . . . A 3 GLN HG2 . 35036 1 10 . 1 . 1 3 3 GLN HG3 H 1 2.317 0.007 . 2 . . . . A 3 GLN HG3 . 35036 1 11 . 1 . 1 4 4 GLY H H 1 8.393 0.001 . 1 . . . . A 4 GLY H . 35036 1 12 . 1 . 1 4 4 GLY HA2 H 1 3.886 0.003 . 2 . . . . A 4 GLY HA2 . 35036 1 13 . 1 . 1 4 4 GLY HA3 H 1 3.886 0.003 . 2 . . . . A 4 GLY HA3 . 35036 1 14 . 1 . 1 5 5 THR H H 1 7.924 0.001 . 1 . . . . A 5 THR H . 35036 1 15 . 1 . 1 5 5 THR HA H 1 4.237 0.009 . 1 . . . . A 5 THR HA . 35036 1 16 . 1 . 1 5 5 THR HB H 1 4.027 0.003 . 1 . . . . A 5 THR HB . 35036 1 17 . 1 . 1 5 5 THR HG21 H 1 1.014 0.001 . 1 . . . . A 5 THR HG21 . 35036 1 18 . 1 . 1 5 5 THR HG22 H 1 1.014 0.001 . 1 . . . . A 5 THR HG22 . 35036 1 19 . 1 . 1 5 5 THR HG23 H 1 1.014 0.001 . 1 . . . . A 5 THR HG23 . 35036 1 20 . 1 . 1 6 6 PHE H H 1 8.267 0.006 . 1 . . . . A 6 PHE H . 35036 1 21 . 1 . 1 6 6 PHE HA H 1 4.596 0.005 . 1 . . . . A 6 PHE HA . 35036 1 22 . 1 . 1 6 6 PHE HB2 H 1 3.032 0.004 . . . . . . A 6 PHE HB2 . 35036 1 23 . 1 . 1 6 6 PHE HB3 H 1 2.914 0.005 . . . . . . A 6 PHE HB3 . 35036 1 24 . 1 . 1 7 7 THR H H 1 7.997 0.003 . 1 . . . . A 7 THR H . 35036 1 25 . 1 . 1 7 7 THR HA H 1 4.202 0.015 . 1 . . . . A 7 THR HA . 35036 1 26 . 1 . 1 7 7 THR HB H 1 4.133 0.026 . 1 . . . . A 7 THR HB . 35036 1 27 . 1 . 1 7 7 THR HG21 H 1 1.082 0.004 . 1 . . . . A 7 THR HG21 . 35036 1 28 . 1 . 1 7 7 THR HG22 H 1 1.082 0.004 . 1 . . . . A 7 THR HG22 . 35036 1 29 . 1 . 1 7 7 THR HG23 H 1 1.082 0.004 . 1 . . . . A 7 THR HG23 . 35036 1 30 . 1 . 1 8 8 SER H H 1 8.202 0.010 . 1 . . . . A 8 SER H . 35036 1 31 . 1 . 1 8 8 SER HA H 1 4.304 0.009 . 1 . . . . A 8 SER HA . 35036 1 32 . 1 . 1 8 8 SER HB2 H 1 3.791 0.008 . . . . . . A 8 SER HB2 . 35036 1 33 . 1 . 1 8 8 SER HB3 H 1 3.729 0.005 . . . . . . A 8 SER HB3 . 35036 1 34 . 1 . 1 9 9 ASP H H 1 8.274 0.006 . 1 . . . . A 9 ASP H . 35036 1 35 . 1 . 1 9 9 ASP HA H 1 4.507 0.016 . 1 . . . . A 9 ASP HA . 35036 1 36 . 1 . 1 9 9 ASP HB2 H 1 2.636 0.003 . . . . . . A 9 ASP HB2 . 35036 1 37 . 1 . 1 9 9 ASP HB3 H 1 2.577 0.003 . . . . . . A 9 ASP HB3 . 35036 1 38 . 1 . 1 10 10 TYR H H 1 7.949 0.005 . 1 . . . . A 10 TYR H . 35036 1 39 . 1 . 1 10 10 TYR HA H 1 4.326 0.004 . 1 . . . . A 10 TYR HA . 35036 1 40 . 1 . 1 10 10 TYR HB2 H 1 2.975 0.008 . . . . . . A 10 TYR HB2 . 35036 1 41 . 1 . 1 10 10 TYR HB3 H 1 2.932 0.015 . . . . . . A 10 TYR HB3 . 35036 1 42 . 1 . 1 11 11 SER H H 1 8.035 0.011 . 1 . . . . A 11 SER H . 35036 1 43 . 1 . 1 11 11 SER HA H 1 4.090 0.003 . 1 . . . . A 11 SER HA . 35036 1 44 . 1 . 1 11 11 SER HB2 H 1 3.793 0.012 . . . . . . A 11 SER HB2 . 35036 1 45 . 1 . 1 11 11 SER HB3 H 1 3.731 0.006 . . . . . . A 11 SER HB3 . 35036 1 46 . 1 . 1 12 12 LYS H H 1 7.813 0.004 . 1 . . . . A 12 LYS H . 35036 1 47 . 1 . 1 12 12 LYS HA H 1 4.037 0.004 . 1 . . . . A 12 LYS HA . 35036 1 48 . 1 . 1 12 12 LYS HB2 H 1 1.600 0.006 . 2 . . . . A 12 LYS HB2 . 35036 1 49 . 1 . 1 12 12 LYS HB3 H 1 1.600 0.006 . 2 . . . . A 12 LYS HB3 . 35036 1 50 . 1 . 1 12 12 LYS HG2 H 1 1.142 0.009 . 2 . . . . A 12 LYS HG2 . 35036 1 51 . 1 . 1 12 12 LYS HG3 H 1 1.142 0.009 . 2 . . . . A 12 LYS HG3 . 35036 1 52 . 1 . 1 12 12 LYS HD2 H 1 1.518 0.003 . 2 . . . . A 12 LYS HD2 . 35036 1 53 . 1 . 1 12 12 LYS HD3 H 1 1.518 0.003 . 2 . . . . A 12 LYS HD3 . 35036 1 54 . 1 . 1 12 12 LYS HE2 H 1 2.820 0.003 . 2 . . . . A 12 LYS HE2 . 35036 1 55 . 1 . 1 12 12 LYS HE3 H 1 2.820 0.003 . 2 . . . . A 12 LYS HE3 . 35036 1 56 . 1 . 1 13 13 TYR H H 1 7.755 0.004 . 1 . . . . A 13 TYR H . 35036 1 57 . 1 . 1 13 13 TYR HA H 1 4.286 0.001 . 1 . . . . A 13 TYR HA . 35036 1 58 . 1 . 1 13 13 TYR HB2 H 1 2.966 0.003 . . . . . . A 13 TYR HB2 . 35036 1 59 . 1 . 1 13 13 TYR HB3 H 1 2.757 0.007 . . . . . . A 13 TYR HB3 . 35036 1 60 . 1 . 1 14 14 LEU H H 1 7.838 0.005 . 1 . . . . A 14 LEU H . 35036 1 61 . 1 . 1 14 14 LEU HA H 1 3.989 0.004 . 1 . . . . A 14 LEU HA . 35036 1 62 . 1 . 1 14 14 LEU HB2 H 1 1.399 0.011 . 2 . . . . A 14 LEU HB2 . 35036 1 63 . 1 . 1 14 14 LEU HB3 H 1 1.399 0.011 . 2 . . . . A 14 LEU HB3 . 35036 1 64 . 1 . 1 14 14 LEU HG H 1 1.376 0.014 . 1 . . . . A 14 LEU HG . 35036 1 65 . 1 . 1 14 14 LEU HD11 H 1 0.740 0.002 . . . . . . A 14 LEU HD11 . 35036 1 66 . 1 . 1 14 14 LEU HD12 H 1 0.740 0.002 . . . . . . A 14 LEU HD12 . 35036 1 67 . 1 . 1 14 14 LEU HD13 H 1 0.740 0.002 . . . . . . A 14 LEU HD13 . 35036 1 68 . 1 . 1 14 14 LEU HD21 H 1 0.697 0.002 . . . . . . A 14 LEU HD21 . 35036 1 69 . 1 . 1 14 14 LEU HD22 H 1 0.697 0.002 . . . . . . A 14 LEU HD22 . 35036 1 70 . 1 . 1 14 14 LEU HD23 H 1 0.697 0.002 . . . . . . A 14 LEU HD23 . 35036 1 71 . 1 . 1 15 15 ASP H H 1 7.996 0.003 . 1 . . . . A 15 ASP H . 35036 1 72 . 1 . 1 15 15 ASP HA H 1 4.488 0.005 . 1 . . . . A 15 ASP HA . 35036 1 73 . 1 . 1 15 15 ASP HB2 H 1 2.684 0.006 . 2 . . . . A 15 ASP HB2 . 35036 1 74 . 1 . 1 15 15 ASP HB3 H 1 2.684 0.006 . 2 . . . . A 15 ASP HB3 . 35036 1 75 . 1 . 1 16 16 SER H H 1 8.048 0.001 . 1 . . . . A 16 SER H . 35036 1 76 . 1 . 1 16 16 SER HA H 1 4.253 0.002 . 1 . . . . A 16 SER HA . 35036 1 77 . 1 . 1 16 16 SER HB2 H 1 3.870 0.004 . 2 . . . . A 16 SER HB2 . 35036 1 78 . 1 . 1 16 16 SER HB3 H 1 3.870 0.004 . 2 . . . . A 16 SER HB3 . 35036 1 79 . 1 . 1 17 17 ARG H H 1 8.045 0.005 . 1 . . . . A 17 ARG H . 35036 1 80 . 1 . 1 17 17 ARG HA H 1 4.156 0.007 . 1 . . . . A 17 ARG HA . 35036 1 81 . 1 . 1 17 17 ARG HB2 H 1 1.750 0.008 . . . . . . A 17 ARG HB2 . 35036 1 82 . 1 . 1 17 17 ARG HB3 H 1 1.673 0.004 . . . . . . A 17 ARG HB3 . 35036 1 83 . 1 . 1 17 17 ARG HG2 H 1 1.527 0.004 . . . . . . A 17 ARG HG2 . 35036 1 84 . 1 . 1 17 17 ARG HG3 H 1 1.486 0.003 . . . . . . A 17 ARG HG3 . 35036 1 85 . 1 . 1 17 17 ARG HD2 H 1 3.017 0.007 . 2 . . . . A 17 ARG HD2 . 35036 1 86 . 1 . 1 17 17 ARG HD3 H 1 3.017 0.007 . 2 . . . . A 17 ARG HD3 . 35036 1 87 . 1 . 1 18 18 ARG H H 1 8.005 0.008 . 1 . . . . A 18 ARG H . 35036 1 88 . 1 . 1 18 18 ARG HA H 1 4.144 0.006 . 1 . . . . A 18 ARG HA . 35036 1 89 . 1 . 1 18 18 ARG HB2 H 1 1.745 0.009 . . . . . . A 18 ARG HB2 . 35036 1 90 . 1 . 1 18 18 ARG HB3 H 1 1.669 0.005 . . . . . . A 18 ARG HB3 . 35036 1 91 . 1 . 1 18 18 ARG HG2 H 1 1.522 0.002 . . . . . . A 18 ARG HG2 . 35036 1 92 . 1 . 1 18 18 ARG HG3 H 1 1.489 0.004 . . . . . . A 18 ARG HG3 . 35036 1 93 . 1 . 1 18 18 ARG HD2 H 1 3.002 0.004 . 2 . . . . A 18 ARG HD2 . 35036 1 94 . 1 . 1 18 18 ARG HD3 H 1 3.002 0.004 . 2 . . . . A 18 ARG HD3 . 35036 1 95 . 1 . 1 19 19 ALA H H 1 8.121 0.010 . 1 . . . . A 19 ALA H . 35036 1 96 . 1 . 1 19 19 ALA HA H 1 4.117 0.004 . 1 . . . . A 19 ALA HA . 35036 1 97 . 1 . 1 19 19 ALA HB1 H 1 1.320 0.002 . 1 . . . . A 19 ALA HB1 . 35036 1 98 . 1 . 1 19 19 ALA HB2 H 1 1.320 0.002 . 1 . . . . A 19 ALA HB2 . 35036 1 99 . 1 . 1 19 19 ALA HB3 H 1 1.320 0.002 . 1 . . . . A 19 ALA HB3 . 35036 1 100 . 1 . 1 20 20 GLN H H 1 8.149 0.003 . 1 . . . . A 20 GLN H . 35036 1 101 . 1 . 1 20 20 GLN HA H 1 4.125 0.005 . 1 . . . . A 20 GLN HA . 35036 1 102 . 1 . 1 20 20 GLN HB2 H 1 1.965 0.018 . 2 . . . . A 20 GLN HB2 . 35036 1 103 . 1 . 1 20 20 GLN HB3 H 1 1.965 0.018 . 2 . . . . A 20 GLN HB3 . 35036 1 104 . 1 . 1 20 20 GLN HG2 H 1 2.258 0.001 . 2 . . . . A 20 GLN HG2 . 35036 1 105 . 1 . 1 20 20 GLN HG3 H 1 2.258 0.001 . 2 . . . . A 20 GLN HG3 . 35036 1 106 . 1 . 1 21 21 ASP H H 1 8.087 0.023 . 1 . . . . A 21 ASP H . 35036 1 107 . 1 . 1 21 21 ASP HA H 1 4.498 0.008 . 1 . . . . A 21 ASP HA . 35036 1 108 . 1 . 1 21 21 ASP HB2 H 1 2.634 0.002 . 2 . . . . A 21 ASP HB2 . 35036 1 109 . 1 . 1 21 21 ASP HB3 H 1 2.634 0.002 . 2 . . . . A 21 ASP HB3 . 35036 1 110 . 1 . 1 22 22 PHE H H 1 7.948 0.006 . 1 . . . . A 22 PHE H . 35036 1 111 . 1 . 1 22 22 PHE HA H 1 4.338 0.006 . 1 . . . . A 22 PHE HA . 35036 1 112 . 1 . 1 22 22 PHE HB2 H 1 2.967 0.014 . 2 . . . . A 22 PHE HB2 . 35036 1 113 . 1 . 1 22 22 PHE HB3 H 1 2.967 0.014 . 2 . . . . A 22 PHE HB3 . 35036 1 114 . 1 . 1 23 23 VAL H H 1 7.778 0.009 . 1 . . . . A 23 VAL H . 35036 1 115 . 1 . 1 23 23 VAL HA H 1 3.719 0.004 . 1 . . . . A 23 VAL HA . 35036 1 116 . 1 . 1 23 23 VAL HB H 1 1.853 0.001 . 1 . . . . A 23 VAL HB . 35036 1 117 . 1 . 1 23 23 VAL HG11 H 1 0.684 0.005 . 2 . . . . A 23 VAL HG11 . 35036 1 118 . 1 . 1 23 23 VAL HG12 H 1 0.684 0.005 . 2 . . . . A 23 VAL HG12 . 35036 1 119 . 1 . 1 23 23 VAL HG13 H 1 0.684 0.005 . 2 . . . . A 23 VAL HG13 . 35036 1 120 . 1 . 1 23 23 VAL HG21 H 1 0.684 0.005 . 2 . . . . A 23 VAL HG21 . 35036 1 121 . 1 . 1 23 23 VAL HG22 H 1 0.684 0.005 . 2 . . . . A 23 VAL HG22 . 35036 1 122 . 1 . 1 23 23 VAL HG23 H 1 0.684 0.005 . 2 . . . . A 23 VAL HG23 . 35036 1 123 . 1 . 1 24 24 GLN H H 1 8.011 0.004 . 1 . . . . A 24 GLN H . 35036 1 124 . 1 . 1 24 24 GLN HA H 1 4.022 0.005 . 1 . . . . A 24 GLN HA . 35036 1 125 . 1 . 1 24 24 GLN HB2 H 1 1.891 0.007 . 2 . . . . A 24 GLN HB2 . 35036 1 126 . 1 . 1 24 24 GLN HB3 H 1 1.891 0.007 . 2 . . . . A 24 GLN HB3 . 35036 1 127 . 1 . 1 24 24 GLN HG2 H 1 2.178 0.009 . 2 . . . . A 24 GLN HG2 . 35036 1 128 . 1 . 1 24 24 GLN HG3 H 1 2.178 0.009 . 2 . . . . A 24 GLN HG3 . 35036 1 129 . 1 . 1 25 25 TRP H H 1 8.111 0.002 . 1 . . . . A 25 TRP H . 35036 1 130 . 1 . 1 25 25 TRP HA H 1 4.328 0.005 . 1 . . . . A 25 TRP HA . 35036 1 131 . 1 . 1 25 25 TRP HB2 H 1 2.877 0.023 . 2 . . . . A 25 TRP HB2 . 35036 1 132 . 1 . 1 25 25 TRP HB3 H 1 2.877 0.023 . 2 . . . . A 25 TRP HB3 . 35036 1 133 . 1 . 1 26 26 LEU H H 1 7.888 0.006 . 1 . . . . A 26 LEU H . 35036 1 134 . 1 . 1 26 26 LEU HA H 1 4.207 0.012 . 1 . . . . A 26 LEU HA . 35036 1 135 . 1 . 1 26 26 LEU HB2 H 1 1.399 0.004 . 2 . . . . A 26 LEU HB2 . 35036 1 136 . 1 . 1 26 26 LEU HB3 H 1 1.399 0.004 . 2 . . . . A 26 LEU HB3 . 35036 1 137 . 1 . 1 26 26 LEU HG H 1 1.324 0.004 . 1 . . . . A 26 LEU HG . 35036 1 138 . 1 . 1 26 26 LEU HD11 H 1 0.698 0.009 . . . . . . A 26 LEU HD11 . 35036 1 139 . 1 . 1 26 26 LEU HD12 H 1 0.698 0.009 . . . . . . A 26 LEU HD12 . 35036 1 140 . 1 . 1 26 26 LEU HD13 H 1 0.698 0.009 . . . . . . A 26 LEU HD13 . 35036 1 141 . 1 . 1 26 26 LEU HD21 H 1 0.677 0.000 . . . . . . A 26 LEU HD21 . 35036 1 142 . 1 . 1 26 26 LEU HD22 H 1 0.677 0.000 . . . . . . A 26 LEU HD22 . 35036 1 143 . 1 . 1 26 26 LEU HD23 H 1 0.677 0.000 . . . . . . A 26 LEU HD23 . 35036 1 144 . 1 . 1 27 27 MET H H 1 7.883 0.002 . 1 . . . . A 27 MET H . 35036 1 145 . 1 . 1 27 27 MET HA H 1 4.250 0.010 . 1 . . . . A 27 MET HA . 35036 1 146 . 1 . 1 27 27 MET HB2 H 1 1.974 0.004 . . . . . . A 27 MET HB2 . 35036 1 147 . 1 . 1 27 27 MET HB3 H 1 1.891 0.004 . . . . . . A 27 MET HB3 . 35036 1 148 . 1 . 1 27 27 MET HG2 H 1 2.477 0.010 . 2 . . . . A 27 MET HG2 . 35036 1 149 . 1 . 1 27 27 MET HG3 H 1 2.477 0.010 . 2 . . . . A 27 MET HG3 . 35036 1 150 . 1 . 1 28 28 ASN H H 1 7.879 0.003 . 1 . . . . A 28 ASN H . 35036 1 151 . 1 . 1 28 28 ASN HA H 1 4.454 0.002 . 1 . . . . A 28 ASN HA . 35036 1 152 . 1 . 1 28 28 ASN HB2 H 1 3.219 0.003 . . . . . . A 28 ASN HB2 . 35036 1 153 . 1 . 1 28 28 ASN HB3 H 1 3.128 0.012 . . . . . . A 28 ASN HB3 . 35036 1 154 . 1 . 1 29 29 THR H H 1 7.611 0.007 . 1 . . . . A 29 THR H . 35036 1 155 . 1 . 1 29 29 THR HA H 1 4.114 0.007 . 1 . . . . A 29 THR HA . 35036 1 156 . 1 . 1 29 29 THR HB H 1 4.082 0.015 . 1 . . . . A 29 THR HB . 35036 1 157 . 1 . 1 29 29 THR HG21 H 1 0.981 0.009 . 1 . . . . A 29 THR HG21 . 35036 1 158 . 1 . 1 29 29 THR HG22 H 1 0.981 0.009 . 1 . . . . A 29 THR HG22 . 35036 1 159 . 1 . 1 29 29 THR HG23 H 1 0.981 0.009 . 1 . . . . A 29 THR HG23 . 35036 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 35036 _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 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _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 $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 h #INAME 2 H #CYANAFORMAT hH 2 4.326 8.686 1 U 2.990E+07 0.000E+00 e 0 4 7 3 3.882 8.393 1 U 2.280E+08 0.000E+00 e 0 9 10 4 4.508 8.276 1 U 8.050E+07 0.000E+00 e 0 27 30 5 4.605 8.269 1 U 1.800E+08 0.000E+00 e 0 15 18 6 4.289 8.204 1 U 9.690E+08 0.000E+00 e 0 23 26 7 4.129 8.149 1 U 9.690E+08 0.000E+00 e 0 78 79 8 4.493 7.997 1 U 2.260E+09 0.000E+00 e 0 55 56 9 4.192 7.996 1 U 2.260E+09 0.000E+00 e 0 19 21 10 4.232 7.925 1 U 2.340E+09 0.000E+00 e 0 11 13 11 4.254 8.049 1 U 2.260E+09 0.000E+00 e 0 58 59 12 4.092 8.035 1 U 2.260E+09 0.000E+00 e 0 35 38 13 4.107 7.606 1 U 8.650E+07 0.000E+00 e 0 114 116 14 2.486 7.882 1 U 2.400E+07 0.000E+00 e 0 109 108 16 4.286 7.753 1 U 2.340E+09 0.000E+00 e 0 45 48 17 4.039 7.811 1 U 2.340E+09 0.000E+00 e 0 39 40 18 1.741 7.995 1 U 3.480E+07 0.000E+00 e 0 69 73 19 1.527 8.047 1 U 3.520E+08 0.000E+00 e 0 64 66 20 0.742 7.838 1 U 2.950E+07 0.000E+00 e 0 53 51 21 0.677 7.895 1 U 3.280E+08 0.000E+00 e 0 104 101 22 3.714 7.789 1 U 3.160E+08 0.000E+00 e 0 88 90 23 2.260 8.150 1 U 1.010E+08 0.000E+00 e 0 81 79 24 4.454 7.878 1 U 2.340E+09 0.000E+00 e 0 110 113 25 2.984 7.951 1 U 1.010E+08 0.000E+00 e 0 32 34 26 2.900 8.110 1 U 5.180E+08 0.000E+00 e 0 98 97 27 2.960 7.947 1 U 1.050E+08 0.000E+00 e 0 87 86 28 4.506 8.103 1 U 9.690E+08 0.000E+00 e 0 82 83 30 2.043 8.685 1 U 3.890E+07 0.000E+00 e 0 5 7 31 1.945 8.676 1 U 3.890E+07 0.000E+00 e 0 6 7 32 4.340 1.945 1 U 8.680E+07 0.000E+00 e 0 4 6 35 2.321 2.069 1 U 3.030E+08 0.000E+00 e 0 8 5 36 2.321 1.953 1 U 2.770E+09 0.000E+00 e 0 8 6 37 4.338 8.394 1 U 1.540E+08 0.000E+00 e 0 4 10 38 4.027 7.924 1 U 2.340E+09 0.000E+00 e 0 12 13 39 1.013 7.922 1 U 4.630E+07 0.000E+00 e 0 14 13 40 3.889 7.923 1 U 2.340E+09 0.000E+00 e 0 9 13 41 4.243 4.028 1 U 3.980E+08 0.000E+00 e 0 11 12 42 4.225 1.013 1 U 1.610E+08 0.000E+00 e 0 11 14 43 4.031 1.016 1 U 2.530E+08 0.000E+00 e 0 12 14 44 4.248 8.271 1 U 5.220E+08 0.000E+00 e 0 11 18 45 4.022 8.262 1 U 6.940E+07 0.000E+00 e 0 12 18 46 3.029 8.268 1 U 1.290E+08 0.000E+00 e 0 16 18 47 2.909 8.266 1 U 8.200E+07 0.000E+00 e 0 17 18 48 2.909 7.997 1 U 3.240E+09 0.000E+00 e 0 17 21 49 3.032 8.000 1 U 6.040E+06 0.000E+00 e 0 16 21 50 4.144 7.995 1 U 2.260E+09 0.000E+00 e 0 20 21 51 4.594 3.039 1 U 1.650E+08 0.000E+00 e 0 15 16 52 4.594 2.921 1 U 9.250E+07 0.000E+00 e 0 15 17 53 3.030 2.918 1 U 1.420E+09 0.000E+00 e 0 16 17 54 4.195 1.080 1 U 3.270E+08 0.000E+00 e 0 19 22 55 4.143 1.079 1 U 2.630E+08 0.000E+00 e 0 20 22 56 4.193 4.089 1 U 2.580E+09 0.000E+00 e 0 19 20 58 4.202 8.207 1 U 9.690E+08 0.000E+00 e 0 19 26 59 4.156 8.209 1 U 1.060E+07 0.000E+00 e 0 20 26 60 4.592 7.998 1 U 2.260E+09 0.000E+00 e 0 15 21 61 3.780 8.207 1 U 1.190E+08 0.000E+00 e 0 24 26 62 3.723 8.206 1 U 1.760E+05 0.000E+00 e 0 25 26 63 4.296 3.801 1 U 1.370E+09 0.000E+00 e 0 23 24 64 4.294 3.728 1 U 4.900E+07 0.000E+00 e 0 23 25 65 3.798 3.728 1 U 9.500E+08 0.000E+00 e 0 24 25 66 4.307 8.281 1 U 3.050E+07 0.000E+00 e 0 23 30 67 2.580 8.271 1 U 1.170E+08 0.000E+00 e 0 29 30 68 3.786 8.281 1 U 4.630E+06 0.000E+00 e 0 24 30 69 3.737 8.277 1 U 1.630E+07 0.000E+00 e 0 25 30 70 2.632 8.273 1 U 9.740E+07 0.000E+00 e 0 28 30 71 2.640 7.951 1 U 2.990E+09 0.000E+00 e 0 28 34 72 2.577 7.951 1 U 3.170E+07 0.000E+00 e 0 29 34 73 4.521 2.573 1 U 1.530E+08 0.000E+00 e 0 27 29 74 4.521 2.637 1 U 5.260E+08 0.000E+00 e 0 27 28 75 4.331 2.931 1 U 7.280E+06 0.000E+00 e 0 31 33 76 4.331 2.962 1 U 3.820E+08 0.000E+00 e 0 31 32 77 4.330 7.944 1 U 2.340E+09 0.000E+00 e 0 31 34 78 4.509 7.941 1 U 2.340E+09 0.000E+00 e 0 27 34 79 2.938 7.951 1 U 3.810E+07 0.000E+00 e 0 33 34 80 2.969 7.754 1 U 4.210E+08 0.000E+00 e 0 46 48 81 2.751 7.752 1 U 2.020E+08 0.000E+00 e 0 47 48 82 4.284 2.962 1 U 5.130E+07 0.000E+00 e 0 45 46 83 4.288 2.763 1 U 1.710E+08 0.000E+00 e 0 45 47 84 2.968 2.764 1 U 3.740E+08 0.000E+00 e 0 46 47 85 1.394 7.842 1 U 1.880E+08 0.000E+00 e 0 52 51 86 1.352 7.842 1 U 6.650E+04 0.000E+00 e 0 50 51 87 0.713 7.888 1 U 1.590E+08 0.000E+00 e 0 103 101 88 3.986 1.386 1 U 9.340E+08 0.000E+00 e 0 49 52 89 3.982 1.386 1 U 7.710E+08 0.000E+00 e 0 49 50 90 3.991 0.736 1 U 5.350E+08 0.000E+00 e 0 49 53 91 3.993 0.694 1 U 7.980E+08 0.000E+00 e 0 49 54 92 1.412 0.739 1 U 1.050E+09 0.000E+00 e 0 52 53 93 1.412 0.698 1 U 2.480E+09 0.000E+00 e 0 52 54 94 1.383 0.742 1 U 3.180E+06 0.000E+00 e 0 50 53 95 1.384 0.700 1 U 3.520E+09 0.000E+00 e 0 50 54 96 4.287 7.837 1 U 2.340E+09 0.000E+00 e 0 45 51 97 2.966 7.840 1 U 2.200E+09 0.000E+00 e 0 46 51 98 2.746 7.844 1 U 6.520E+07 0.000E+00 e 0 47 51 99 1.607 7.815 1 U 1.470E+08 0.000E+00 e 0 41 40 100 1.521 7.813 1 U 4.320E+08 0.000E+00 e 0 42 40 101 1.139 7.813 1 U 7.580E+07 0.000E+00 e 0 44 40 102 1.606 7.758 1 U 8.770E+07 0.000E+00 e 0 41 48 103 4.039 7.758 1 U 2.340E+09 0.000E+00 e 0 39 48 105 4.038 1.599 1 U 3.040E+08 0.000E+00 e 0 39 41 106 4.039 1.513 1 U 8.820E+07 0.000E+00 e 0 39 42 107 4.025 1.127 1 U 1.490E+09 0.000E+00 e 0 39 44 109 2.822 1.518 1 U 2.590E+08 0.000E+00 e 0 43 42 110 2.819 1.149 1 U 7.400E+08 0.000E+00 e 0 43 44 111 1.603 1.145 1 U 3.330E+08 0.000E+00 e 0 41 44 112 1.520 1.152 1 U 9.090E+07 0.000E+00 e 0 42 44 113 3.786 8.029 1 U 2.260E+09 0.000E+00 e 0 36 38 114 3.720 8.032 1 U 2.260E+09 0.000E+00 e 0 37 38 115 4.091 7.816 1 U 2.340E+09 0.000E+00 e 0 35 40 116 3.775 7.816 1 U 2.340E+09 0.000E+00 e 0 36 40 117 3.731 7.808 1 U 2.340E+09 0.000E+00 e 0 37 40 118 4.093 3.795 1 U 1.820E+07 0.000E+00 e 0 35 36 119 4.092 3.738 1 U 7.450E+07 0.000E+00 e 0 35 37 120 3.810 3.733 1 U 9.500E+08 0.000E+00 e 0 36 37 121 3.216 7.875 1 U 4.290E+08 0.000E+00 e 0 111 113 122 3.145 7.880 1 U 2.870E+08 0.000E+00 e 0 112 113 123 4.456 3.223 1 U 2.170E+08 0.000E+00 e 0 110 111 124 4.452 3.118 1 U 2.190E+08 0.000E+00 e 0 110 112 125 3.217 3.120 1 U 7.720E+08 0.000E+00 e 0 111 112 126 2.679 7.994 1 U 3.420E+07 0.000E+00 e 0 57 56 127 4.482 2.693 1 U 3.140E+08 0.000E+00 e 0 55 57 128 1.855 0.688 1 U 1.710E+09 0.000E+00 e 0 89 91 129 3.724 0.677 1 U 2.550E+08 0.000E+00 e 0 88 91 130 3.717 1.853 1 U 5.050E+08 0.000E+00 e 0 88 89 131 1.852 7.778 1 U 2.220E+08 0.000E+00 e 0 89 90 132 0.687 7.778 1 U 4.280E+08 0.000E+00 e 0 91 90 133 4.114 8.117 1 U 9.690E+08 0.000E+00 e 0 75 76 134 1.318 8.121 1 U 2.610E+08 0.000E+00 e 0 77 76 135 4.112 1.319 1 U 5.320E+08 0.000E+00 e 0 75 77 136 1.935 8.150 1 U 1.850E+08 0.000E+00 e 0 80 79 137 2.258 1.985 1 U 1.970E+08 0.000E+00 e 0 81 80 138 4.131 2.257 1 U 2.370E+08 0.000E+00 e 0 78 81 139 4.127 1.971 1 U 5.680E+08 0.000E+00 e 0 78 80 140 0.969 7.605 1 U 1.140E+07 0.000E+00 e 0 117 116 141 4.067 7.621 1 U 5.520E+07 0.000E+00 e 0 115 116 142 4.121 0.986 1 U 7.340E+07 0.000E+00 e 0 114 117 143 4.097 0.988 1 U 1.870E+08 0.000E+00 e 0 115 117 144 4.462 8.680 1 U 1.670E+08 0.000E+00 e 0 1 7 145 4.461 3.793 1 U 1.240E+08 0.000E+00 e 0 1 3 147 4.261 7.880 1 U 2.340E+09 0.000E+00 e 0 105 108 148 1.978 7.882 1 U 1.320E+08 0.000E+00 e 0 106 108 149 1.897 7.885 1 U 2.700E+08 0.000E+00 e 0 107 108 150 4.249 2.486 1 U 1.100E+08 0.000E+00 e 0 105 109 151 4.239 1.971 1 U 9.350E+06 0.000E+00 e 0 105 106 152 4.239 1.891 1 U 1.640E+08 0.000E+00 e 0 105 107 153 2.465 1.969 1 U 8.020E+07 0.000E+00 e 0 109 106 154 2.469 1.886 1 U 8.670E+07 0.000E+00 e 0 109 107 155 1.977 1.889 1 U 1.400E+09 0.000E+00 e 0 106 107 156 1.885 8.010 1 U 2.700E+08 0.000E+00 e 0 94 93 157 4.020 8.010 1 U 2.260E+09 0.000E+00 e 0 92 93 158 4.023 2.169 1 U 1.380E+08 0.000E+00 e 0 92 95 159 4.023 1.887 1 U 2.990E+08 0.000E+00 e 0 92 94 160 2.190 1.901 1 U 1.080E+08 0.000E+00 e 0 95 94 161 3.874 8.047 1 U 2.260E+09 0.000E+00 e 0 60 59 162 4.251 3.867 1 U 1.800E+08 0.000E+00 e 0 58 60 163 1.484 8.045 1 U 2.050E+08 0.000E+00 e 0 65 66 164 1.744 8.049 1 U 3.710E+05 0.000E+00 e 0 62 66 165 1.668 8.048 1 U 1.700E+08 0.000E+00 e 0 63 66 166 1.669 8.002 1 U 4.260E+08 0.000E+00 e 0 70 73 167 1.522 8.000 1 U 2.860E+08 0.000E+00 e 0 71 73 168 1.483 7.996 1 U 3.730E+06 0.000E+00 e 0 72 73 169 4.148 8.039 1 U 2.260E+09 0.000E+00 e 0 61 66 170 4.148 8.009 1 U 2.260E+09 0.000E+00 e 0 68 73 171 4.143 3.007 1 U 4.100E+07 0.000E+00 e 0 61 67 172 4.142 3.007 1 U 3.800E+07 0.000E+00 e 0 68 74 173 4.162 1.762 1 U 2.480E+07 0.000E+00 e 0 61 62 174 4.145 1.760 1 U 3.170E+08 0.000E+00 e 0 68 69 175 4.159 1.680 1 U 1.950E+08 0.000E+00 e 0 61 63 176 4.136 1.674 1 U 1.350E+08 0.000E+00 e 0 68 70 177 4.153 1.534 1 U 6.210E+07 0.000E+00 e 0 61 64 178 4.152 1.490 1 U 8.650E+07 0.000E+00 e 0 61 65 179 4.135 1.528 1 U 4.250E+08 0.000E+00 e 0 68 71 180 4.138 1.493 1 U 2.020E+08 0.000E+00 e 0 68 72 181 3.025 1.758 1 U 6.470E+07 0.000E+00 e 0 67 62 182 3.023 1.674 1 U 2.430E+08 0.000E+00 e 0 67 63 183 3.015 1.521 1 U 4.210E+08 0.000E+00 e 0 67 71 184 3.014 1.483 1 U 3.100E+08 0.000E+00 e 0 67 65 185 3.002 1.760 1 U 6.330E+07 0.000E+00 e 0 74 69 186 3.005 1.674 1 U 1.480E+07 0.000E+00 e 0 74 70 187 2.997 1.521 1 U 1.130E+04 0.000E+00 e 0 74 71 188 2.997 1.487 1 U 2.400E+07 0.000E+00 e 0 74 72 189 1.744 1.674 1 U 2.440E+09 0.000E+00 e 0 69 70 190 1.742 1.675 1 U 2.440E+09 0.000E+00 e 0 62 63 191 1.746 1.524 1 U 4.490E+10 0.000E+00 e 0 62 64 192 1.745 1.491 1 U 3.660E+06 0.000E+00 e 0 62 65 193 1.738 1.522 1 U 2.430E+09 0.000E+00 e 0 69 71 194 1.737 1.493 1 U 3.560E+08 0.000E+00 e 0 69 72 195 1.669 1.524 1 U 1.480E+07 0.000E+00 e 0 63 64 196 1.672 1.484 1 U 4.600E+09 0.000E+00 e 0 63 65 197 1.662 1.521 1 U 7.480E+10 0.000E+00 e 0 70 71 198 1.662 1.489 1 U 1.140E+08 0.000E+00 e 0 70 72 199 1.738 8.125 1 U 6.550E+06 0.000E+00 e 0 69 76 200 1.665 8.121 1 U 5.690E+07 0.000E+00 e 0 70 76 201 2.681 8.049 1 U 1.420E+07 0.000E+00 e 0 57 59 202 3.992 7.835 1 U 2.340E+09 0.000E+00 e 0 49 51 203 1.327 7.897 1 U 3.620E+08 0.000E+00 e 0 100 101 204 1.399 7.895 1 U 1.640E+07 0.000E+00 e 0 102 101 205 1.326 0.691 1 U 1.660E+09 0.000E+00 e 0 100 103 206 1.403 0.692 1 U 1.770E+08 0.000E+00 e 0 102 103 207 4.183 0.694 1 U 3.380E+06 0.000E+00 e 0 99 103 208 4.217 1.318 1 U 1.190E+08 0.000E+00 e 0 99 100 209 4.214 1.394 1 U 1.710E+08 0.000E+00 e 0 99 102 210 0.697 7.840 1 U 3.260E+06 0.000E+00 e 0 54 51 211 2.633 8.098 1 U 2.740E+08 0.000E+00 e 0 84 83 212 4.489 2.636 1 U 3.300E+08 0.000E+00 e 0 82 84 213 4.340 7.935 1 U 2.340E+09 0.000E+00 e 0 85 86 214 4.329 2.955 1 U 8.370E+08 0.000E+00 e 0 85 87 215 4.331 8.108 1 U 9.690E+08 0.000E+00 e 0 96 97 216 4.321 2.854 1 U 4.360E+08 0.000E+00 e 0 96 98 217 4.208 7.886 1 U 2.340E+09 0.000E+00 e 0 99 101 218 8.274 7.925 1 U 4.850E+07 0.000E+00 e 0 18 13 219 8.256 7.998 1 U 2.960E+07 0.000E+00 e 0 18 21 220 8.204 7.995 1 U 1.010E+10 0.000E+00 e 0 26 21 221 8.258 8.204 1 U 5.030E+09 0.000E+00 e 0 30 26 222 7.953 8.274 1 U 1.190E+08 0.000E+00 e 0 34 30 223 4.324 8.040 1 U 2.260E+09 0.000E+00 e 0 31 38 224 8.052 7.946 1 U 2.130E+08 0.000E+00 e 0 38 34 225 2.978 8.037 1 U 3.860E+05 0.000E+00 e 0 32 38 226 2.909 8.037 1 U 2.040E+06 0.000E+00 e 0 33 38 227 8.042 7.812 1 U 3.090E+08 0.000E+00 e 0 38 40 228 7.805 7.755 1 U 1.690E+09 0.000E+00 e 0 40 48 229 7.837 7.751 1 U 1.690E+09 0.000E+00 e 0 51 48 230 3.988 8.000 1 U 2.260E+09 0.000E+00 e 0 49 56 231 7.998 7.835 1 U 5.700E+09 0.000E+00 e 0 56 51 232 4.490 8.047 1 U 2.260E+09 0.000E+00 e 0 55 59 233 7.992 8.049 1 U 1.010E+10 0.000E+00 e 0 56 59 234 4.255 8.043 1 U 2.260E+09 0.000E+00 e 0 58 66 235 8.033 8.049 1 U 1.010E+10 0.000E+00 e 0 66 59 236 4.154 8.011 1 U 2.260E+09 0.000E+00 e 0 61 73 237 4.147 8.123 1 U 9.690E+08 0.000E+00 e 0 68 76 238 8.051 8.005 1 U 2.130E+08 0.000E+00 e 0 66 73 239 8.023 8.128 1 U 5.030E+09 0.000E+00 e 0 73 76 240 4.119 8.146 1 U 9.690E+08 0.000E+00 e 0 75 79 241 8.119 8.155 1 U 5.030E+09 0.000E+00 e 0 76 79 242 1.323 8.146 1 U 6.720E+07 0.000E+00 e 0 77 79 243 4.117 8.047 1 U 2.260E+09 0.000E+00 e 0 78 83 244 8.155 8.051 1 U 1.010E+10 0.000E+00 e 0 79 83 245 8.111 7.949 1 U 1.010E+10 0.000E+00 e 0 83 86 246 4.344 7.767 1 U 2.340E+09 0.000E+00 e 0 85 90 247 7.957 7.790 1 U 1.690E+09 0.000E+00 e 0 86 90 248 3.720 8.016 1 U 2.260E+09 0.000E+00 e 0 88 93 249 7.766 8.014 1 U 1.190E+08 0.000E+00 e 0 90 93 250 4.031 8.112 1 U 9.690E+08 0.000E+00 e 0 92 97 251 8.113 8.013 1 U 1.010E+10 0.000E+00 e 0 97 93 252 4.014 7.881 1 U 2.340E+09 0.000E+00 e 0 92 101 253 4.333 7.878 1 U 2.340E+09 0.000E+00 e 0 96 101 254 8.113 7.882 1 U 4.490E+07 0.000E+00 e 0 97 101 255 4.213 7.880 1 U 2.340E+09 0.000E+00 e 0 99 108 256 7.886 7.887 1 U 5.700E+09 0.000E+00 e 0 101 108 257 4.262 7.877 1 U 2.340E+09 0.000E+00 e 0 105 113 258 7.884 7.883 1 U 5.700E+09 0.000E+00 e 0 108 113 259 4.040 7.833 1 U 2.340E+09 0.000E+00 e 0 39 51 260 7.842 7.819 1 U 3.340E+09 0.000E+00 e 0 51 40 261 8.278 8.002 1 U 2.140E+07 0.000E+00 e 0 30 21 262 4.191 7.943 1 U 2.340E+09 0.000E+00 e 0 19 34 263 4.225 2.975 1 U 2.940E+06 0.000E+00 e 0 19 32 264 4.231 2.951 1 U 3.530E+05 0.000E+00 e 0 19 33 265 4.190 8.040 1 U 2.260E+09 0.000E+00 e 0 19 38 266 8.177 7.949 1 U 1.010E+10 0.000E+00 e 0 26 34 267 4.189 8.043 3 U 2.260E+09 0.000E+00 e 0 0 0 #QU 0.497 #SUP 0.50 268 4.308 8.038 1 U 2.260E+09 0.000E+00 e 0 23 38 269 4.314 3.798 1 U 8.730E+08 0.000E+00 e 0 23 36 270 4.312 3.732 1 U 4.940E+07 0.000E+00 e 0 23 37 271 4.314 7.813 1 U 2.340E+09 0.000E+00 e 0 23 40 272 8.003 8.274 1 U 1.860E+06 0.000E+00 e 0 38 30 273 4.511 7.816 1 U 2.340E+09 0.000E+00 e 0 27 40 274 4.469 1.590 1 U 1.750E+08 0.000E+00 e 0 27 41 275 4.511 7.760 1 U 2.340E+09 0.000E+00 e 0 27 48 276 7.958 7.816 1 U 3.090E+08 0.000E+00 e 0 34 40 277 4.320 7.751 1 U 2.340E+09 0.000E+00 e 0 31 48 278 4.325 2.760 1 U 8.990E+07 0.000E+00 e 0 31 47 279 4.323 2.963 1 U 4.360E+05 0.000E+00 e 0 31 46 280 4.322 7.837 1 U 2.340E+09 0.000E+00 e 0 31 51 281 4.087 7.754 4 U 2.340E+09 0.000E+00 e 0 0 0 282 7.761 8.035 1 U 1.190E+08 0.000E+00 e 0 48 38 283 4.084 7.825 1 U 2.340E+09 0.000E+00 e 0 35 51 284 4.088 1.393 1 U 7.820E+08 0.000E+00 e 0 35 52 285 4.037 7.836 1 U 2.340E+09 0.000E+00 e 0 39 51 286 4.165 8.120 1 U 9.690E+08 0.000E+00 e 0 61 76 287 8.099 8.046 1 U 1.010E+10 0.000E+00 e 0 76 66 288 4.161 8.153 1 U 9.690E+08 0.000E+00 e 0 61 79 289 4.163 1.970 1 U 3.000E+08 0.000E+00 e 0 61 80 290 4.151 8.148 1 U 9.690E+08 0.000E+00 e 0 68 79 291 8.147 8.003 1 U 1.010E+10 0.000E+00 e 0 79 73 292 4.150 8.098 1 U 2.260E+09 0.000E+00 e 0 68 83 293 4.149 2.632 1 U 3.910E+08 0.000E+00 e 0 68 84 294 4.118 8.095 1 U 2.260E+09 0.000E+00 e 0 75 83 295 8.141 8.095 1 U 5.030E+09 0.000E+00 e 0 76 83 296 4.124 7.949 1 U 2.340E+09 0.000E+00 e 0 75 86 297 4.116 2.986 1 U 7.570E+08 0.000E+00 e 0 75 87 298 4.121 7.951 1 U 2.340E+09 0.000E+00 e 0 78 86 299 8.145 7.950 1 U 1.010E+10 0.000E+00 e 0 79 86 ; 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 H . 'not observed' 6132.234 Hz . . . 4.76 . . 35036 1 2 . . H 1 H . aliased 6132.234 Hz . . . 4.76 . . 35036 1 stop_ save_