data_53704 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53704 _Entry.Title ; Cotadutide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-02 _Entry.Accession_date 2026-04-02 _Entry.Last_release_date 2026-04-02 _Entry.Original_release_date 2026-04-02 _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 _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 Tobias Schubeis . . . . 53704 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53704 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 53704 '15N chemical shifts' 10 53704 '1H chemical shifts' 167 53704 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 . . 2026-05-07 . original BMRB . 53704 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53704 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Natural-Abundance NMR Across the Structural Landscape of a Therapeutic Peptide ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 . _Citation.Page_last . _Citation.Year . _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 Tobias Schubeis . . . . 53704 1 2 Anna 'Svensk Ankarberg' . . . . 53704 1 3 Maria Lindkvist . . . . 53704 1 4 Kevin Treacher . . . . 53704 1 5 Dave Martin . . . . 53704 1 6 Stephanie Brooks . . . . 53704 1 7 Dan Lundberg . . . . 53704 1 8 Kevin Embrey . . . . 53704 1 9 Yan Zhang . . . . 53704 1 10 Staffan Schantz . . . . 53704 1 11 Anne Lesage . . . . 53704 1 12 Guido Pintacuda . . . . 53704 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53704 _Assembly.ID 1 _Assembly.Name Cotadutide _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 Cotadutide 1 $entity_1 . . yes native no no . . . 53704 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53704 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HSQGTFTSDKSEYLDSERAR DFVAWLEAGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cotadutide is a dual agonist of the GLP-1 and Glucagon receptors' 53704 1 stop_ 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 . 53704 1 2 . SER . 53704 1 3 . GLN . 53704 1 4 . GLY . 53704 1 5 . THR . 53704 1 6 . PHE . 53704 1 7 . THR . 53704 1 8 . SER . 53704 1 9 . ASP . 53704 1 10 . LYS . 53704 1 11 . SER . 53704 1 12 . GLU . 53704 1 13 . TYR . 53704 1 14 . LEU . 53704 1 15 . ASP . 53704 1 16 . SER . 53704 1 17 . GLU . 53704 1 18 . ARG . 53704 1 19 . ALA . 53704 1 20 . ARG . 53704 1 21 . ASP . 53704 1 22 . PHE . 53704 1 23 . VAL . 53704 1 24 . ALA . 53704 1 25 . TRP . 53704 1 26 . LEU . 53704 1 27 . GLU . 53704 1 28 . ALA . 53704 1 29 . GLY . 53704 1 30 . GLY . 53704 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 53704 1 . SER 2 2 53704 1 . GLN 3 3 53704 1 . GLY 4 4 53704 1 . THR 5 5 53704 1 . PHE 6 6 53704 1 . THR 7 7 53704 1 . SER 8 8 53704 1 . ASP 9 9 53704 1 . LYS 10 10 53704 1 . SER 11 11 53704 1 . GLU 12 12 53704 1 . TYR 13 13 53704 1 . LEU 14 14 53704 1 . ASP 15 15 53704 1 . SER 16 16 53704 1 . GLU 17 17 53704 1 . ARG 18 18 53704 1 . ALA 19 19 53704 1 . ARG 20 20 53704 1 . ASP 21 21 53704 1 . PHE 22 22 53704 1 . VAL 23 23 53704 1 . ALA 24 24 53704 1 . TRP 25 25 53704 1 . LEU 26 26 53704 1 . GLU 27 27 53704 1 . ALA 28 28 53704 1 . GLY 29 29 53704 1 . GLY 30 30 53704 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53704 _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 . . synthetic . . . . . . . . . . . . . . . . . . . . . . 53704 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53704 _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' . . . . . . . . . . . . . . . . 53704 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53704 _Sample.ID 1 _Sample.Name cota _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 cotadutide 'natural abundance' . . 1 $entity_1 . . 40 . . mg/mL . . . . 53704 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53704 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 53704 _Sample_condition_list.ID 1 _Sample_condition_list.Name A _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 pH 7 . pH 53704 1 pressure 1 . atm 53704 1 temperature 313 . K 53704 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53704 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53704 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53704 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53704 2 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 53704 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Albert _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53704 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Felix _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53704 _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-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53704 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53704 1 3 '2D 1H-13C HSQC-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53704 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53704 1 5 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53704 1 6 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53704 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 53704 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Ref _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 C 13 water protons . . . . ppm 4.7 internal indirect . . . . . . 53704 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53704 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 53704 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 53704 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Shifts _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 2 '2D 1H-1H TOCSY' . . . 53704 1 3 '2D 1H-13C HSQC-TOCSY' . . . 53704 1 4 '2D 1H-1H NOESY' . . . 53704 1 5 '2D 1H-13C HSQC' . . . 53704 1 6 '2D 1H-1H NOESY' . . . 53704 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 53704 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 1 1 HIS HA H 1 4.254 0.009 . 1 . . . . . 1 His HA . 53704 1 2 . 1 . 1 1 1 HIS HB2 H 1 3.262 0.002 . 1 . . . . . 1 His HB2 . 53704 1 3 . 1 . 1 1 1 HIS HD1 H 1 7.207 0.001 . 1 . . . . . 1 His HD1 . 53704 1 4 . 1 . 1 1 1 HIS HE1 H 1 8.106 0.000 . 1 . . . . . 1 His HE1 . 53704 1 5 . 1 . 1 1 1 HIS CA C 13 56.120 0.022 . 1 . . . . . 1 His CA . 53704 1 6 . 1 . 1 1 1 HIS CB C 13 31.473 0.040 . 1 . . . . . 1 His CB . 53704 1 7 . 1 . 1 1 1 HIS CD2 C 13 120.339 0.000 . 1 . . . . . 1 His CD2 . 53704 1 8 . 1 . 1 1 1 HIS CE1 C 13 138.373 0.000 . 1 . . . . . 1 His CE1 . 53704 1 9 . 1 . 1 2 2 SER H H 1 8.180 0.000 . 1 . . . . . 2 Ser H . 53704 1 10 . 1 . 1 2 2 SER HA H 1 4.565 0.002 . 1 . . . . . 2 Ser HA . 53704 1 11 . 1 . 1 2 2 SER HB2 H 1 3.921 0.005 . 1 . . . . . 2 Ser HB2 . 53704 1 12 . 1 . 1 2 2 SER CA C 13 58.528 0.013 . 1 . . . . . 2 Ser CA . 53704 1 13 . 1 . 1 2 2 SER CB C 13 63.962 0.009 . 1 . . . . . 2 Ser CB . 53704 1 14 . 1 . 1 3 3 GLN H H 1 8.761 0.004 . 1 . . . . . 3 Gln H . 53704 1 15 . 1 . 1 3 3 GLN HA H 1 4.449 0.002 . 1 . . . . . 3 Gln HA . 53704 1 16 . 1 . 1 3 3 GLN HB2 H 1 2.433 0.003 . 1 . . . . . 3 Gln HB2 . 53704 1 17 . 1 . 1 3 3 GLN HG2 H 1 2.211 0.003 . 2 . . . . . 3 Gln HG2 . 53704 1 18 . 1 . 1 3 3 GLN HG3 H 1 2.073 0.001 . 2 . . . . . 3 Gln HG3 . 53704 1 19 . 1 . 1 3 3 GLN HE21 H 1 7.522 0.001 . 1 . . . . . 3 Gln HE21 . 53704 1 20 . 1 . 1 3 3 GLN HE22 H 1 6.847 0.000 . 1 . . . . . 3 Gln HE22 . 53704 1 21 . 1 . 1 3 3 GLN CA C 13 56.362 0.037 . 1 . . . . . 3 Gln CA . 53704 1 22 . 1 . 1 3 3 GLN CB C 13 29.608 0.018 . 1 . . . . . 3 Gln CB . 53704 1 23 . 1 . 1 3 3 GLN CG C 13 34.023 0.027 . 1 . . . . . 3 Gln CG . 53704 1 24 . 1 . 1 3 3 GLN NE2 N 15 112.005 0.020 . 1 . . . . . 3 Gln NE2 . 53704 1 25 . 1 . 1 4 4 GLY H H 1 8.489 0.002 . 1 . . . . . 4 Gly H . 53704 1 26 . 1 . 1 4 4 GLY HA2 H 1 4.035 0.003 . 1 . . . . . 4 Gly HA2 . 53704 1 27 . 1 . 1 4 4 GLY CA C 13 45.516 0.051 . 1 . . . . . 4 Gly CA . 53704 1 28 . 1 . 1 5 5 THR H H 1 7.996 0.001 . 1 . . . . . 5 Thr H . 53704 1 29 . 1 . 1 5 5 THR HA H 1 4.361 0.002 . 1 . . . . . 5 Thr HA . 53704 1 30 . 1 . 1 5 5 THR HB H 1 4.173 0.003 . 1 . . . . . 5 Thr HB . 53704 1 31 . 1 . 1 5 5 THR HG1 H 1 1.127 0.002 . 1 . . . . . 5 Thr HG1 . 53704 1 32 . 1 . 1 5 5 THR CA C 13 62.059 0.045 . 1 . . . . . 5 Thr CA . 53704 1 33 . 1 . 1 5 5 THR CB C 13 70.031 0.034 . 1 . . . . . 5 Thr CB . 53704 1 34 . 1 . 1 5 5 THR CG2 C 13 21.721 0.010 . 1 . . . . . 5 Thr CG2 . 53704 1 35 . 1 . 1 5 5 THR N N 15 113.701 0.000 . 1 . . . . . 5 Thr N . 53704 1 36 . 1 . 1 6 6 PHE H H 1 8.375 0.001 . 1 . . . . . 6 Phe H . 53704 1 37 . 1 . 1 6 6 PHE HA H 1 4.727 0.001 . 1 . . . . . 6 Phe HA . 53704 1 38 . 1 . 1 6 6 PHE HB2 H 1 3.182 0.003 . 1 . . . . . 6 Phe HB2 . 53704 1 39 . 1 . 1 6 6 PHE HB3 H 1 3.044 0.003 . 1 . . . . . 6 Phe HB3 . 53704 1 40 . 1 . 1 6 6 PHE HD1 H 1 7.225 0.003 . 1 . . . . . 6 Phe HD1 . 53704 1 41 . 1 . 1 6 6 PHE HD2 H 1 7.225 0.003 . 1 . . . . . 6 Phe HD2 . 53704 1 42 . 1 . 1 6 6 PHE HE1 H 1 7.253 0.000 . 1 . . . . . 6 Phe HE1 . 53704 1 43 . 1 . 1 6 6 PHE HE2 H 1 7.253 0.000 . 1 . . . . . 6 Phe HE2 . 53704 1 44 . 1 . 1 6 6 PHE HZ H 1 7.197 0.000 . 1 . . . . . 6 Phe HZ . 53704 1 45 . 1 . 1 6 6 PHE CA C 13 58.198 0.021 . 1 . . . . . 6 Phe CA . 53704 1 46 . 1 . 1 6 6 PHE CB C 13 39.802 0.004 . 1 . . . . . 6 Phe CB . 53704 1 47 . 1 . 1 6 6 PHE CD1 C 13 131.971 0.000 . 1 . . . . . 6 Phe CD1 . 53704 1 48 . 1 . 1 6 6 PHE CD2 C 13 131.971 0.000 . 1 . . . . . 6 Phe CD2 . 53704 1 49 . 1 . 1 6 6 PHE CE1 C 13 131.283 0.000 . 1 . . . . . 6 Phe CE1 . 53704 1 50 . 1 . 1 6 6 PHE CE2 C 13 131.283 0.000 . 1 . . . . . 6 Phe CE2 . 53704 1 51 . 1 . 1 6 6 PHE CZ C 13 129.648 0.000 . 1 . . . . . 6 Phe CZ . 53704 1 52 . 1 . 1 7 7 THR H H 1 8.131 0.001 . 1 . . . . . 7 Thr H . 53704 1 53 . 1 . 1 7 7 THR HA H 1 4.357 0.002 . 1 . . . . . 7 Thr HA . 53704 1 54 . 1 . 1 7 7 THR HB H 1 4.290 0.003 . 1 . . . . . 7 Thr HB . 53704 1 55 . 1 . 1 7 7 THR HG1 H 1 1.215 0.005 . 1 . . . . . 7 Thr HG1 . 53704 1 56 . 1 . 1 7 7 THR CA C 13 62.151 0.020 . 1 . . . . . 7 Thr CA . 53704 1 57 . 1 . 1 7 7 THR CB C 13 69.803 0.023 . 1 . . . . . 7 Thr CB . 53704 1 58 . 1 . 1 7 7 THR CG2 C 13 21.787 0.035 . 1 . . . . . 7 Thr CG2 . 53704 1 59 . 1 . 1 8 8 SER H H 1 8.175 0.001 . 1 . . . . . 8 Ser H . 53704 1 60 . 1 . 1 8 8 SER HA H 1 4.490 0.004 . 1 . . . . . 8 Ser HA . 53704 1 61 . 1 . 1 8 8 SER HB2 H 1 3.947 0.014 . 2 . . . . . 8 Ser HB2 . 53704 1 62 . 1 . 1 8 8 SER HB3 H 1 3.904 0.001 . 2 . . . . . 8 Ser HB3 . 53704 1 63 . 1 . 1 8 8 SER CA C 13 59.080 0.059 . 1 . . . . . 8 Ser CA . 53704 1 64 . 1 . 1 8 8 SER CB C 13 63.961 0.002 . 1 . . . . . 8 Ser CB . 53704 1 65 . 1 . 1 9 9 ASP H H 1 8.367 0.001 . 1 . . . . . 9 Asp H . 53704 1 66 . 1 . 1 9 9 ASP HA H 1 4.709 0.007 . 1 . . . . . 9 Asp HA . 53704 1 67 . 1 . 1 9 9 ASP HB2 H 1 2.801 0.003 . 1 . . . . . 9 Asp HB2 . 53704 1 68 . 1 . 1 9 9 ASP HB3 H 1 2.743 0.004 . 1 . . . . . 9 Asp HB3 . 53704 1 69 . 1 . 1 9 9 ASP CA C 13 54.828 0.042 . 1 . . . . . 9 Asp CA . 53704 1 70 . 1 . 1 9 9 ASP CB C 13 41.593 0.000 . 1 . . . . . 9 Asp CB . 53704 1 71 . 1 . 1 10 10 LYS H H 1 8.305 0.001 . 1 . . . . . 10 Lys H . 53704 1 72 . 1 . 1 10 10 LYS HA H 1 4.183 0.004 . 1 . . . . . 10 Lys HA . 53704 1 73 . 1 . 1 10 10 LYS HB2 H 1 1.821 0.001 . 2 . . . . . 10 Lys HB2 . 53704 1 74 . 1 . 1 10 10 LYS HB3 H 1 1.735 0.003 . 2 . . . . . 10 Lys HB3 . 53704 1 75 . 1 . 1 10 10 LYS HG2 H 1 1.373 0.006 . 1 . . . . . 10 Lys HG2 . 53704 1 76 . 1 . 1 10 10 LYS HD2 H 1 1.735 0.001 . 2 . . . . . 10 Lys HD2 . 53704 1 77 . 1 . 1 10 10 LYS HD3 H 1 1.630 0.000 . 2 . . . . . 10 Lys HD3 . 53704 1 78 . 1 . 1 10 10 LYS CA C 13 57.924 0.042 . 1 . . . . . 10 Lys CA . 53704 1 79 . 1 . 1 10 10 LYS CB C 13 32.718 0.003 . 1 . . . . . 10 Lys CB . 53704 1 80 . 1 . 1 10 10 LYS CG C 13 25.411 0.000 . 1 . . . . . 10 Lys CG . 53704 1 81 . 1 . 1 10 10 LYS CD C 13 27.565 0.001 . 1 . . . . . 10 Lys CD . 53704 1 82 . 1 . 1 11 11 SER H H 1 8.277 0.002 . 1 . . . . . 11 Ser H . 53704 1 83 . 1 . 1 11 11 SER HA H 1 4.200 0.005 . 1 . . . . . 11 Ser HA . 53704 1 84 . 1 . 1 11 11 SER HB2 H 1 3.979 0.004 . 2 . . . . . 11 Ser HB2 . 53704 1 85 . 1 . 1 11 11 SER HB3 H 1 3.936 0.001 . 2 . . . . . 11 Ser HB3 . 53704 1 86 . 1 . 1 11 11 SER CA C 13 61.026 0.077 . 1 . . . . . 11 Ser CA . 53704 1 87 . 1 . 1 11 11 SER CB C 13 63.266 0.036 . 1 . . . . . 11 Ser CB . 53704 1 88 . 1 . 1 12 12 GLU H H 1 8.150 0.001 . 1 . . . . . 12 Glu H . 53704 1 89 . 1 . 1 12 12 GLU HA H 1 4.211 0.006 . 1 . . . . . 12 Glu HA . 53704 1 90 . 1 . 1 12 12 GLU HB2 H 1 1.960 0.003 . 1 . . . . . 12 Glu HB2 . 53704 1 91 . 1 . 1 12 12 GLU HG2 H 1 2.191 0.000 . 1 . . . . . 12 Glu HG2 . 53704 1 92 . 1 . 1 12 12 GLU CA C 13 57.706 0.000 . 1 . . . . . 12 Glu CA . 53704 1 93 . 1 . 1 12 12 GLU CB C 13 29.745 0.000 . 1 . . . . . 12 Glu CB . 53704 1 94 . 1 . 1 13 13 TYR H H 1 7.775 0.002 . 1 . . . . . 13 Tyr H . 53704 1 95 . 1 . 1 13 13 TYR HA H 1 4.483 0.005 . 1 . . . . . 13 Tyr HA . 53704 1 96 . 1 . 1 13 13 TYR HB2 H 1 2.945 0.003 . 1 . . . . . 13 Tyr HB2 . 53704 1 97 . 1 . 1 13 13 TYR HB3 H 1 3.076 0.003 . 1 . . . . . 13 Tyr HB3 . 53704 1 98 . 1 . 1 13 13 TYR HD1 H 1 7.048 0.004 . 1 . . . . . 13 Tyr HD1 . 53704 1 99 . 1 . 1 13 13 TYR HD2 H 1 7.048 0.004 . 1 . . . . . 13 Tyr HD2 . 53704 1 100 . 1 . 1 13 13 TYR HE1 H 1 6.795 0.001 . 1 . . . . . 13 Tyr HE1 . 53704 1 101 . 1 . 1 13 13 TYR HE2 H 1 6.795 0.001 . 1 . . . . . 13 Tyr HE2 . 53704 1 102 . 1 . 1 13 13 TYR CA C 13 59.295 0.008 . 1 . . . . . 13 Tyr CA . 53704 1 103 . 1 . 1 13 13 TYR CB C 13 39.043 0.029 . 1 . . . . . 13 Tyr CB . 53704 1 104 . 1 . 1 13 13 TYR CD1 C 13 132.850 0.071 . 1 . . . . . 13 Tyr CD1 . 53704 1 105 . 1 . 1 13 13 TYR CD2 C 13 132.850 0.071 . 1 . . . . . 13 Tyr CD2 . 53704 1 106 . 1 . 1 13 13 TYR CE1 C 13 118.418 0.000 . 1 . . . . . 13 Tyr CE1 . 53704 1 107 . 1 . 1 13 13 TYR CE2 C 13 118.418 0.000 . 1 . . . . . 13 Tyr CE2 . 53704 1 108 . 1 . 1 13 13 TYR N N 15 117.737 0.000 . 1 . . . . . 13 Tyr N . 53704 1 109 . 1 . 1 14 14 LEU H H 1 7.790 0.002 . 1 . . . . . 14 Leu H . 53704 1 110 . 1 . 1 14 14 LEU HA H 1 4.288 0.002 . 1 . . . . . 14 Leu HA . 53704 1 111 . 1 . 1 14 14 LEU HB2 H 1 1.710 0.003 . 2 . . . . . 14 Leu HB2 . 53704 1 112 . 1 . 1 14 14 LEU HB3 H 1 1.607 0.001 . 2 . . . . . 14 Leu HB3 . 53704 1 113 . 1 . 1 14 14 LEU HG H 1 1.705 0.002 . 1 . . . . . 14 Leu HG . 53704 1 114 . 1 . 1 14 14 LEU HD11 H 1 0.896 0.015 . 2 . . . . . 14 Leu HD11 . 53704 1 115 . 1 . 1 14 14 LEU HD12 H 1 0.896 0.015 . 2 . . . . . 14 Leu HD12 . 53704 1 116 . 1 . 1 14 14 LEU HD13 H 1 0.896 0.015 . 2 . . . . . 14 Leu HD13 . 53704 1 117 . 1 . 1 14 14 LEU HD21 H 1 0.859 0.004 . 2 . . . . . 14 Leu HD21 . 53704 1 118 . 1 . 1 14 14 LEU HD22 H 1 0.859 0.004 . 2 . . . . . 14 Leu HD22 . 53704 1 119 . 1 . 1 14 14 LEU HD23 H 1 0.859 0.004 . 2 . . . . . 14 Leu HD23 . 53704 1 120 . 1 . 1 14 14 LEU CA C 13 55.429 0.033 . 1 . . . . . 14 Leu CA . 53704 1 121 . 1 . 1 14 14 LEU CB C 13 42.195 0.005 . 1 . . . . . 14 Leu CB . 53704 1 122 . 1 . 1 14 14 LEU CG C 13 27.065 0.030 . 1 . . . . . 14 Leu CG . 53704 1 123 . 1 . 1 14 14 LEU CD1 C 13 25.584 0.000 . 2 . . . . . 14 Leu CD1 . 53704 1 124 . 1 . 1 14 14 LEU CD2 C 13 23.796 0.000 . 2 . . . . . 14 Leu CD2 . 53704 1 125 . 1 . 1 14 14 LEU N N 15 119.074 0.000 . 1 . . . . . 14 Leu N . 53704 1 126 . 1 . 1 15 15 ASP H H 1 7.880 0.001 . 1 . . . . . 15 Asp H . 53704 1 127 . 1 . 1 15 15 ASP HA H 1 4.767 0.003 . 1 . . . . . 15 Asp HA . 53704 1 128 . 1 . 1 15 15 ASP HB2 H 1 2.742 0.006 . 1 . . . . . 15 Asp HB2 . 53704 1 129 . 1 . 1 15 15 ASP HB3 H 1 2.813 0.005 . 1 . . . . . 15 Asp HB3 . 53704 1 130 . 1 . 1 15 15 ASP CA C 13 54.126 0.000 . 1 . . . . . 15 Asp CA . 53704 1 131 . 1 . 1 15 15 ASP CB C 13 41.390 0.001 . 1 . . . . . 15 Asp CB . 53704 1 132 . 1 . 1 16 16 SER HA H 1 4.390 0.001 . 1 . . . . . 16 Ser HA . 53704 1 133 . 1 . 1 16 16 SER HB2 H 1 4.114 0.001 . 2 . . . . . 16 Ser HB2 . 53704 1 134 . 1 . 1 16 16 SER HB3 H 1 3.982 0.002 . 2 . . . . . 16 Ser HB3 . 53704 1 135 . 1 . 1 16 16 SER CA C 13 59.424 0.016 . 1 . . . . . 16 Ser CA . 53704 1 136 . 1 . 1 16 16 SER CB C 13 64.239 0.029 . 1 . . . . . 16 Ser CB . 53704 1 137 . 1 . 1 17 17 GLU H H 1 8.706 0.002 . 1 . . . . . 17 Glu H . 53704 1 138 . 1 . 1 17 17 GLU HA H 1 4.123 0.006 . 1 . . . . . 17 Glu HA . 53704 1 139 . 1 . 1 17 17 GLU HB2 H 1 2.145 0.002 . 1 . . . . . 17 Glu HB2 . 53704 1 140 . 1 . 1 17 17 GLU HG2 H 1 2.350 0.001 . 2 . . . . . 17 Glu HG2 . 53704 1 141 . 1 . 1 17 17 GLU HG3 H 1 2.420 0.001 . 2 . . . . . 17 Glu HG3 . 53704 1 142 . 1 . 1 17 17 GLU CA C 13 59.441 0.030 . 1 . . . . . 17 Glu CA . 53704 1 143 . 1 . 1 17 17 GLU CB C 13 29.606 0.000 . 1 . . . . . 17 Glu CB . 53704 1 144 . 1 . 1 17 17 GLU CG C 13 36.532 0.029 . 1 . . . . . 17 Glu CG . 53704 1 145 . 1 . 1 18 18 ARG H H 1 8.184 0.002 . 1 . . . . . 18 Arg H . 53704 1 146 . 1 . 1 18 18 ARG HA H 1 4.260 0.007 . 1 . . . . . 18 Arg HA . 53704 1 147 . 1 . 1 18 18 ARG HB2 H 1 1.841 0.003 . 2 . . . . . 18 Arg HB2 . 53704 1 148 . 1 . 1 18 18 ARG HB3 H 1 1.764 0.004 . 2 . . . . . 18 Arg HB3 . 53704 1 149 . 1 . 1 18 18 ARG CA C 13 58.467 0.005 . 1 . . . . . 18 Arg CA . 53704 1 150 . 1 . 1 18 18 ARG CB C 13 30.301 0.003 . 1 . . . . . 18 Arg CB . 53704 1 151 . 1 . 1 19 19 ALA H H 1 7.933 0.002 . 1 . . . . . 19 Ala H . 53704 1 152 . 1 . 1 19 19 ALA HA H 1 4.188 0.001 . 1 . . . . . 19 Ala HA . 53704 1 153 . 1 . 1 19 19 ALA HB1 H 1 1.537 0.011 . 1 . . . . . 19 Ala HB1 . 53704 1 154 . 1 . 1 19 19 ALA HB2 H 1 1.537 0.011 . 1 . . . . . 19 Ala HB2 . 53704 1 155 . 1 . 1 19 19 ALA HB3 H 1 1.537 0.011 . 1 . . . . . 19 Ala HB3 . 53704 1 156 . 1 . 1 19 19 ALA CA C 13 55.128 0.013 . 1 . . . . . 19 Ala CA . 53704 1 157 . 1 . 1 19 19 ALA CB C 13 18.934 0.047 . 1 . . . . . 19 Ala CB . 53704 1 158 . 1 . 1 20 20 ARG H H 1 7.969 0.002 . 1 . . . . . 20 Arg H . 53704 1 159 . 1 . 1 20 20 ARG HA H 1 4.086 0.003 . 1 . . . . . 20 Arg HA . 53704 1 160 . 1 . 1 20 20 ARG HB2 H 1 2.016 0.001 . 2 . . . . . 20 Arg HB2 . 53704 1 161 . 1 . 1 20 20 ARG HB3 H 1 2.003 0.000 . 2 . . . . . 20 Arg HB3 . 53704 1 162 . 1 . 1 20 20 ARG HG2 H 1 1.903 0.001 . 2 . . . . . 20 Arg HG2 . 53704 1 163 . 1 . 1 20 20 ARG HG3 H 1 1.677 0.000 . 2 . . . . . 20 Arg HG3 . 53704 1 164 . 1 . 1 20 20 ARG HD2 H 1 3.276 0.002 . 2 . . . . . 20 Arg HD2 . 53704 1 165 . 1 . 1 20 20 ARG HD3 H 1 3.245 0.008 . 2 . . . . . 20 Arg HD3 . 53704 1 166 . 1 . 1 20 20 ARG HE H 1 7.302 0.001 . 1 . . . . . 20 Arg HE . 53704 1 167 . 1 . 1 20 20 ARG CA C 13 57.585 0.000 . 1 . . . . . 20 Arg CA . 53704 1 168 . 1 . 1 20 20 ARG CB C 13 30.025 0.000 . 1 . . . . . 20 Arg CB . 53704 1 169 . 1 . 1 20 20 ARG CG C 13 28.024 0.035 . 1 . . . . . 20 Arg CG . 53704 1 170 . 1 . 1 20 20 ARG CD C 13 43.606 0.008 . 1 . . . . . 20 Arg CD . 53704 1 171 . 1 . 1 20 20 ARG N N 15 117.297 0.000 . 1 . . . . . 20 Arg N . 53704 1 172 . 1 . 1 20 20 ARG NE N 15 84.865 0.000 . 1 . . . . . 20 Arg NE . 53704 1 173 . 1 . 1 21 21 ASP H H 1 8.314 0.001 . 1 . . . . . 21 Asp H . 53704 1 174 . 1 . 1 21 21 ASP HA H 1 4.620 0.002 . 1 . . . . . 21 Asp HA . 53704 1 175 . 1 . 1 21 21 ASP HB2 H 1 2.989 0.005 . 2 . . . . . 21 Asp HB2 . 53704 1 176 . 1 . 1 21 21 ASP HB3 H 1 2.841 0.006 . 2 . . . . . 21 Asp HB3 . 53704 1 177 . 1 . 1 21 21 ASP CA C 13 57.050 0.000 . 1 . . . . . 21 Asp CA . 53704 1 178 . 1 . 1 21 21 ASP CB C 13 40.644 0.009 . 1 . . . . . 21 Asp CB . 53704 1 179 . 1 . 1 22 22 PHE H H 1 8.233 0.001 . 1 . . . . . 22 Phe H . 53704 1 180 . 1 . 1 22 22 PHE HA H 1 4.279 0.006 . 1 . . . . . 22 Phe HA . 53704 1 181 . 1 . 1 22 22 PHE HB2 H 1 3.247 0.002 . 1 . . . . . 22 Phe HB2 . 53704 1 182 . 1 . 1 22 22 PHE HD1 H 1 6.974 0.002 . 1 . . . . . 22 Phe HD1 . 53704 1 183 . 1 . 1 22 22 PHE HD2 H 1 6.974 0.002 . 1 . . . . . 22 Phe HD2 . 53704 1 184 . 1 . 1 22 22 PHE HE1 H 1 7.077 0.002 . 1 . . . . . 22 Phe HE1 . 53704 1 185 . 1 . 1 22 22 PHE HE2 H 1 7.077 0.002 . 1 . . . . . 22 Phe HE2 . 53704 1 186 . 1 . 1 22 22 PHE HZ H 1 7.190 0.000 . 1 . . . . . 22 Phe HZ . 53704 1 187 . 1 . 1 22 22 PHE CA C 13 60.930 0.017 . 1 . . . . . 22 Phe CA . 53704 1 188 . 1 . 1 22 22 PHE CB C 13 39.408 0.000 . 1 . . . . . 22 Phe CB . 53704 1 189 . 1 . 1 22 22 PHE CD1 C 13 131.679 0.000 . 1 . . . . . 22 Phe CD1 . 53704 1 190 . 1 . 1 22 22 PHE CD2 C 13 131.679 0.000 . 1 . . . . . 22 Phe CD2 . 53704 1 191 . 1 . 1 22 22 PHE CE1 C 13 131.083 0.000 . 1 . . . . . 22 Phe CE1 . 53704 1 192 . 1 . 1 22 22 PHE CE2 C 13 131.083 0.000 . 1 . . . . . 22 Phe CE2 . 53704 1 193 . 1 . 1 22 22 PHE CZ C 13 129.534 0.112 . 1 . . . . . 22 Phe CZ . 53704 1 194 . 1 . 1 23 23 VAL H H 1 8.169 0.006 . 1 . . . . . 23 Val H . 53704 1 195 . 1 . 1 23 23 VAL HA H 1 3.514 0.003 . 1 . . . . . 23 Val HA . 53704 1 196 . 1 . 1 23 23 VAL HB H 1 2.189 0.010 . 1 . . . . . 23 Val HB . 53704 1 197 . 1 . 1 23 23 VAL HG11 H 1 1.150 0.012 . 2 . . . . . 23 Val HG11 . 53704 1 198 . 1 . 1 23 23 VAL HG12 H 1 1.150 0.012 . 2 . . . . . 23 Val HG12 . 53704 1 199 . 1 . 1 23 23 VAL HG13 H 1 1.150 0.012 . 2 . . . . . 23 Val HG13 . 53704 1 200 . 1 . 1 23 23 VAL HG21 H 1 0.977 0.012 . 2 . . . . . 23 Val HG21 . 53704 1 201 . 1 . 1 23 23 VAL HG22 H 1 0.977 0.012 . 2 . . . . . 23 Val HG22 . 53704 1 202 . 1 . 1 23 23 VAL HG23 H 1 0.977 0.012 . 2 . . . . . 23 Val HG23 . 53704 1 203 . 1 . 1 23 23 VAL CA C 13 66.625 0.046 . 1 . . . . . 23 Val CA . 53704 1 204 . 1 . 1 23 23 VAL CB C 13 31.746 0.000 . 1 . . . . . 23 Val CB . 53704 1 205 . 1 . 1 23 23 VAL CG1 C 13 23.247 0.091 . 1 . . . . . 23 Val CG1 . 53704 1 206 . 1 . 1 23 23 VAL CG2 C 13 21.786 0.047 . 1 . . . . . 23 Val CG2 . 53704 1 207 . 1 . 1 24 24 ALA H H 1 8.000 0.005 . 1 . . . . . 24 Ala H . 53704 1 208 . 1 . 1 24 24 ALA HA H 1 4.217 0.001 . 1 . . . . . 24 Ala HA . 53704 1 209 . 1 . 1 24 24 ALA HB1 H 1 1.600 0.001 . 1 . . . . . 24 Ala HB1 . 53704 1 210 . 1 . 1 24 24 ALA HB2 H 1 1.600 0.001 . 1 . . . . . 24 Ala HB2 . 53704 1 211 . 1 . 1 24 24 ALA HB3 H 1 1.600 0.001 . 1 . . . . . 24 Ala HB3 . 53704 1 212 . 1 . 1 24 24 ALA CA C 13 54.948 0.012 . 1 . . . . . 24 Ala CA . 53704 1 213 . 1 . 1 24 24 ALA CB C 13 18.364 0.086 . 1 . . . . . 24 Ala CB . 53704 1 214 . 1 . 1 24 24 ALA N N 15 121.738 0.000 . 1 . . . . . 24 Ala N . 53704 1 215 . 1 . 1 25 25 TRP H H 1 7.984 0.001 . 1 . . . . . 25 Trp H . 53704 1 216 . 1 . 1 25 25 TRP HA H 1 4.219 0.001 . 1 . . . . . 25 Trp HA . 53704 1 217 . 1 . 1 25 25 TRP HB2 H 1 3.488 0.004 . 2 . . . . . 25 Trp HB2 . 53704 1 218 . 1 . 1 25 25 TRP HB3 H 1 3.216 0.000 . 2 . . . . . 25 Trp HB3 . 53704 1 219 . 1 . 1 25 25 TRP HD1 H 1 7.143 0.002 . 1 . . . . . 25 Trp HD1 . 53704 1 220 . 1 . 1 25 25 TRP HE1 H 1 10.026 0.001 . 1 . . . . . 25 Trp HE1 . 53704 1 221 . 1 . 1 25 25 TRP HZ2 H 1 7.414 0.008 . 1 . . . . . 25 Trp HZ2 . 53704 1 222 . 1 . 1 25 25 TRP HZ3 H 1 6.870 0.003 . 1 . . . . . 25 Trp HZ3 . 53704 1 223 . 1 . 1 25 25 TRP HH2 H 1 7.115 0.001 . 1 . . . . . 25 Trp HH2 . 53704 1 224 . 1 . 1 25 25 TRP CA C 13 60.738 0.050 . 1 . . . . . 25 Trp CA . 53704 1 225 . 1 . 1 25 25 TRP CB C 13 28.371 0.085 . 1 . . . . . 25 Trp CB . 53704 1 226 . 1 . 1 25 25 TRP CD1 C 13 127.139 0.000 . 1 . . . . . 25 Trp CD1 . 53704 1 227 . 1 . 1 25 25 TRP CZ2 C 13 114.278 0.000 . 1 . . . . . 25 Trp CZ2 . 53704 1 228 . 1 . 1 25 25 TRP CZ3 C 13 121.747 0.000 . 1 . . . . . 25 Trp CZ3 . 53704 1 229 . 1 . 1 25 25 TRP CH2 C 13 123.967 0.051 . 1 . . . . . 25 Trp CH2 . 53704 1 230 . 1 . 1 25 25 TRP N N 15 120.541 0.000 . 1 . . . . . 25 Trp N . 53704 1 231 . 1 . 1 26 26 LEU H H 1 8.084 0.002 . 1 . . . . . 26 Leu H . 53704 1 232 . 1 . 1 26 26 LEU HA H 1 3.543 0.010 . 1 . . . . . 26 Leu HA . 53704 1 233 . 1 . 1 26 26 LEU HB2 H 1 1.700 0.002 . 1 . . . . . 26 Leu HB2 . 53704 1 234 . 1 . 1 26 26 LEU HB3 H 1 1.379 0.005 . 1 . . . . . 26 Leu HB3 . 53704 1 235 . 1 . 1 26 26 LEU HG H 1 1.443 0.006 . 1 . . . . . 26 Leu HG . 53704 1 236 . 1 . 1 26 26 LEU HD11 H 1 0.678 0.002 . 2 . . . . . 26 Leu HD11 . 53704 1 237 . 1 . 1 26 26 LEU HD12 H 1 0.678 0.002 . 2 . . . . . 26 Leu HD12 . 53704 1 238 . 1 . 1 26 26 LEU HD13 H 1 0.678 0.002 . 2 . . . . . 26 Leu HD13 . 53704 1 239 . 1 . 1 26 26 LEU HD21 H 1 0.684 0.007 . 2 . . . . . 26 Leu HD21 . 53704 1 240 . 1 . 1 26 26 LEU HD22 H 1 0.684 0.007 . 2 . . . . . 26 Leu HD22 . 53704 1 241 . 1 . 1 26 26 LEU HD23 H 1 0.684 0.007 . 2 . . . . . 26 Leu HD23 . 53704 1 242 . 1 . 1 26 26 LEU CA C 13 57.212 0.071 . 1 . . . . . 26 Leu CA . 53704 1 243 . 1 . 1 26 26 LEU CB C 13 42.413 0.067 . 1 . . . . . 26 Leu CB . 53704 1 244 . 1 . 1 26 26 LEU CG C 13 26.391 0.000 . 1 . . . . . 26 Leu CG . 53704 1 245 . 1 . 1 26 26 LEU CD1 C 13 25.632 0.000 . 2 . . . . . 26 Leu CD1 . 53704 1 246 . 1 . 1 26 26 LEU CD2 C 13 23.986 0.000 . 2 . . . . . 26 Leu CD2 . 53704 1 247 . 1 . 1 27 27 GLU H H 1 8.045 0.001 . 1 . . . . . 27 Glu H . 53704 1 248 . 1 . 1 27 27 GLU HA H 1 4.091 0.005 . 1 . . . . . 27 Glu HA . 53704 1 249 . 1 . 1 27 27 GLU HB2 H 1 2.071 0.000 . 2 . . . . . 27 Glu HB2 . 53704 1 250 . 1 . 1 27 27 GLU HB3 H 1 2.104 0.000 . 2 . . . . . 27 Glu HB3 . 53704 1 251 . 1 . 1 27 27 GLU HG2 H 1 2.469 0.001 . 1 . . . . . 27 Glu HG2 . 53704 1 252 . 1 . 1 27 27 GLU HG3 H 1 2.268 0.000 . 1 . . . . . 27 Glu HG3 . 53704 1 253 . 1 . 1 27 27 GLU CA C 13 59.513 0.032 . 1 . . . . . 27 Glu CA . 53704 1 254 . 1 . 1 27 27 GLU CB C 13 29.926 0.000 . 1 . . . . . 27 Glu CB . 53704 1 255 . 1 . 1 27 27 GLU CG C 13 35.991 0.004 . 1 . . . . . 27 Glu CG . 53704 1 256 . 1 . 1 27 27 GLU N N 15 117.231 0.000 . 1 . . . . . 27 Glu N . 53704 1 257 . 1 . 1 28 28 ALA H H 1 7.668 0.003 . 1 . . . . . 28 Ala H . 53704 1 258 . 1 . 1 28 28 ALA HA H 1 4.311 0.002 . 1 . . . . . 28 Ala HA . 53704 1 259 . 1 . 1 28 28 ALA HB1 H 1 1.458 0.003 . 1 . . . . . 28 Ala HB1 . 53704 1 260 . 1 . 1 28 28 ALA HB2 H 1 1.458 0.003 . 1 . . . . . 28 Ala HB2 . 53704 1 261 . 1 . 1 28 28 ALA HB3 H 1 1.458 0.003 . 1 . . . . . 28 Ala HB3 . 53704 1 262 . 1 . 1 28 28 ALA CA C 13 53.073 0.032 . 1 . . . . . 28 Ala CA . 53704 1 263 . 1 . 1 28 28 ALA CB C 13 19.129 0.024 . 1 . . . . . 28 Ala CB . 53704 1 264 . 1 . 1 28 28 ALA N N 15 121.955 0.000 . 1 . . . . . 28 Ala N . 53704 1 265 . 1 . 1 29 29 GLY H H 1 7.938 0.002 . 1 . . . . . 29 Gly H . 53704 1 266 . 1 . 1 29 29 GLY HA2 H 1 3.859 0.002 . 1 . . . . . 29 Gly HA2 . 53704 1 267 . 1 . 1 29 29 GLY CA C 13 45.470 0.017 . 1 . . . . . 29 Gly CA . 53704 1 268 . 1 . 1 30 30 GLY H H 1 7.733 0.002 . 1 . . . . . 30 Gly H . 53704 1 269 . 1 . 1 30 30 GLY HA2 H 1 3.653 0.018 . 2 . . . . . 30 Gly HA2 . 53704 1 270 . 1 . 1 30 30 GLY HA3 H 1 3.674 0.000 . 2 . . . . . 30 Gly HA3 . 53704 1 271 . 1 . 1 30 30 GLY CA C 13 46.202 0.008 . 1 . . . . . 30 Gly CA . 53704 1 stop_ save_