data_30572 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30572 _Entry.Title ; Dimer-of-dimer amyloid fibril structure of glucagon ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-14 _Entry.Accession_date 2019-02-14 _Entry.Last_release_date 2019-03-27 _Entry.Original_release_date 2019-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype STATE _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLID-STATE NMR' 'SOLID-STATE NMR' 30572 stop_ 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 M. Gelenter M. D. . . 30572 2 K. Smith K. J. . . 30572 3 S. Liao S. Y. . . 30572 4 V. Mandala V. S. . . 30572 5 A. Dregni A. J. . . 30572 6 M. Lamm M. S. . . 30572 7 Y. Tian Y. . . . 30572 8 X. Wei X. . . . 30572 9 D. Pochan D. J. . . 30572 10 T. Tucker T. J. . . 30572 11 Y. Su Y. . . . 30572 12 M. Hong M. . . . 30572 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID amyloid . 30572 hormone . 30572 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30572 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 306 30572 '15N chemical shifts' 86 30572 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 2 . . 2019-07-08 2019-02-14 update BMRB 'update entry citation' 30572 1 . . 2019-05-28 2019-02-14 original author 'original release' 30572 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6NZN . 30572 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30572 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31235909 _Citation.Full_citation . _Citation.Title ; The peptide hormone glucagon forms amyloid fibrils with two coexisting beta-strand conformations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struc. Mol. Biol.' _Citation.Journal_name_full 'Nature Structural & Molecular Biology' _Citation.Journal_volume 26 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _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 592 _Citation.Page_last 598 _Citation.Year 2019 _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 M. Gelenter M. D. . . 30572 1 2 K. Smith K. J. . . 30572 1 3 S. Liao S. Y. . . 30572 1 4 V. Mandala V. S. . . 30572 1 5 A. Dregni A. J. . . 30572 1 6 M. Lamm M. S. . . 30572 1 7 Y. Tian Y. . . . 30572 1 8 X. Wei X. . . . 30572 1 9 D. Pochan D. J. . . 30572 1 10 T. Tucker T. J. . . 30572 1 11 Y. Su Y. . . . 30572 1 12 M. Hong M. . . . 30572 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30572 _Assembly.ID 1 _Assembly.Name 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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30572 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30572 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 30572 1 4 'entity_1, 4' 1 $entity_1 D D yes . . . . . . 30572 1 5 'entity_1, 5' 1 $entity_1 E E yes . . . . . . 30572 1 6 'entity_1, 6' 1 $entity_1 F F yes . . . . . . 30572 1 7 'entity_1, 7' 1 $entity_1 G G yes . . . . . . 30572 1 8 'entity_1, 8' 1 $entity_1 H H yes . . . . . . 30572 1 9 'entity_1, 9' 1 $entity_1 I I yes . . . . . . 30572 1 10 'entity_1, 10' 1 $entity_1 J J yes . . . . . . 30572 1 11 'entity_1, 11' 1 $entity_1 K K yes . . . . . . 30572 1 12 'entity_1, 12' 1 $entity_1 L L yes . . . . . . 30572 1 13 'entity_1, 13' 1 $entity_1 M M yes . . . . . . 30572 1 14 'entity_1, 14' 1 $entity_1 N N yes . . . . . . 30572 1 15 'entity_1, 15' 1 $entity_1 O O yes . . . . . . 30572 1 16 'entity_1, 16' 1 $entity_1 P P yes . . . . . . 30572 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30572 _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-P _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 . 30572 1 2 . SER . 30572 1 3 . GLN . 30572 1 4 . GLY . 30572 1 5 . THR . 30572 1 6 . PHE . 30572 1 7 . THR . 30572 1 8 . SER . 30572 1 9 . ASP . 30572 1 10 . TYR . 30572 1 11 . SER . 30572 1 12 . LYS . 30572 1 13 . TYR . 30572 1 14 . LEU . 30572 1 15 . ASP . 30572 1 16 . SER . 30572 1 17 . ARG . 30572 1 18 . ARG . 30572 1 19 . ALA . 30572 1 20 . GLN . 30572 1 21 . ASP . 30572 1 22 . PHE . 30572 1 23 . VAL . 30572 1 24 . GLN . 30572 1 25 . TRP . 30572 1 26 . LEU . 30572 1 27 . MET . 30572 1 28 . ASN . 30572 1 29 . THR . 30572 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 30572 1 . SER 2 2 30572 1 . GLN 3 3 30572 1 . GLY 4 4 30572 1 . THR 5 5 30572 1 . PHE 6 6 30572 1 . THR 7 7 30572 1 . SER 8 8 30572 1 . ASP 9 9 30572 1 . TYR 10 10 30572 1 . SER 11 11 30572 1 . LYS 12 12 30572 1 . TYR 13 13 30572 1 . LEU 14 14 30572 1 . ASP 15 15 30572 1 . SER 16 16 30572 1 . ARG 17 17 30572 1 . ARG 18 18 30572 1 . ALA 19 19 30572 1 . GLN 20 20 30572 1 . ASP 21 21 30572 1 . PHE 22 22 30572 1 . VAL 23 23 30572 1 . GLN 24 24 30572 1 . TRP 25 25 30572 1 . LEU 26 26 30572 1 . MET 27 27 30572 1 . ASN 28 28 30572 1 . THR 29 29 30572 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 30572 _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 . . . . . . . . . . . . . 30572 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 30572 _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' . . . . . . . . . . . . . . . . 30572 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30572 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '0.1 mg/uL {U-13C; U-15N]-G4,S8,L14,A19,V23 Glucagon, water' _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 Glucagon '{U-13C; U-15N]-G4,S8,L14,A19,V23' 1 $assembly 1 $entity_1 . . 0.1 . . mg/uL 0.02 . . . 30572 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30572 _Sample.ID 2 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '0.1 mg/uL {U-13C; U-15N]-S2,Q3,G4,T5,Q24,W25,L26,M27,N28 Glucagon, water' _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 Glucagon '{U-13C; U-15N]-S2,Q3,G4,T5,Q24,W25,L26,M27,N28' 1 $assembly 1 $entity_1 . . 0.1 . . mg/uL 0.02 . . . 30572 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30572 _Sample.ID 3 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '0.1 mg/uL {U-13C; U-15N]-T5,F6,T7,S8,D9,Y10,S11,A19,Q20,D21,F22,V23,Q24 Glucagon, water' _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 Glucagon '{U-13C; U-15N]-T5,F6,T7,S8,D9,Y10,S11,A19,Q20,D21,F22,V23,Q24' 1 $assembly 1 $entity_1 . . 0.1 . . mg/uL 0.02 . . . 30572 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30572 _Sample.ID 4 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '0.1 mg/uL {U-13C; U-15N]-S11,K12,Y13,L14,D15,S16,R17,R18,A19 Glucagon, water' _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 Glucagon '{U-13C; U-15N]-S11,K12,Y13,L14,D15,S16,R17,R18,A19' 1 $assembly 1 $entity_1 . . 0.1 . . mg/uL 0.02 . . . 30572 4 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 30572 _Sample_condition_list.ID 1 _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' 0.01 0.002 M 30572 1 pH 2.0 0.1 pH 30572 1 pressure 1 0.01 atm 30572 1 temperature 293 0.2 K 30572 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30572 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30572 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30572 1 'structure calculation' 30572 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30572 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 'NMRFAM-SPARKY 1.412' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30572 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30572 2 'peak picking' 30572 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30572 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30572 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30572 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 30572 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30572 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII-HD _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30572 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30572 _NMR_spectrometer_list.ID 1 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 AvanceII . 800 . . . 30572 1 2 NMR_spectrometer_2 Bruker AvanceIII-HD . 600 . . . 30572 1 3 NMR_spectrometer_3 Bruker Avance . 900 . . . 30572 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 30572 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-13C CORD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 2 '2D 13C-13C CORD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30572 1 3 '2D 15N-13C PERSPIRATION-CP' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30572 1 4 '2D 13C-13C PAR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30572 1 5 '2D CHHC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 6 '2D 15N-13C NCCX' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 7 '3D 15N-13C-13C NCCX' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 8 '3D 15N-13C-13C NCACX' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30572 1 9 '3D 15N-13C-13C NCOCX' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30572 1 10 '2D 15N-13C NCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 11 '2D 13C-13C CORD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 12 '2D CHHC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 13 '2D 13C-13C CORD' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 14 '2D-13C-13C CORD' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30572 1 15 '2D 13C-13C CORD' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30572 1 16 '2D 13C-13C PDSD' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30572 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 30572 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '13C chemical shifts are reported on the TMS scale and 15N chemical shifts are reported on the liquid ammonia scale' 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 adamantane 'methyl carbons' . . . . ppm 38.48 external direct 0.25 . . . . . 30572 1 N 15 NAV nitrogen . . . . ppm 122.00 external direct 0.1 . . . . . 30572 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 30572 _Assigned_chem_shift_list.ID 1 _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 13C-13C CORD' . . . 30572 1 2 '2D 13C-13C CORD' . . . 30572 1 3 '2D 15N-13C PERSPIRATION-CP' . . . 30572 1 4 '2D 13C-13C PAR' . . . 30572 1 5 '2D CHHC' . . . 30572 1 6 '2D 15N-13C NCCX' . . . 30572 1 7 '3D 15N-13C-13C NCCX' . . . 30572 1 8 '3D 15N-13C-13C NCACX' . . . 30572 1 9 '3D 15N-13C-13C NCOCX' . . . 30572 1 10 '2D 15N-13C NCA' . . . 30572 1 11 '2D 13C-13C CORD' . . . 30572 1 12 '2D CHHC' . . . 30572 1 13 '2D 13C-13C CORD' . . . 30572 1 14 '2D-13C-13C CORD' . . . 30572 1 15 '2D 13C-13C CORD' . . . 30572 1 16 '2D 13C-13C PDSD' . . . 30572 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 C C 13 168.5 0.2 . 1 . . . . A 1 HIS C . 30572 1 2 . 1 1 1 1 HIS CA C 13 53.9 0.2 . 1 . . . . A 1 HIS CA . 30572 1 3 . 1 1 1 1 HIS CB C 13 27.6 0.2 . 1 . . . . A 1 HIS CB . 30572 1 4 . 1 1 1 1 HIS CG C 13 127.6 0.2 . 1 . . . . A 1 HIS CG . 30572 1 5 . 1 1 1 1 HIS CD2 C 13 119.4 0.2 . 1 . . . . A 1 HIS CD2 . 30572 1 6 . 1 1 1 1 HIS CE1 C 13 135.4 0.2 . 1 . . . . A 1 HIS CE1 . 30572 1 7 . 1 1 1 1 HIS N N 15 38.7 0.2 . 1 . . . . A 1 HIS N . 30572 1 8 . 1 1 1 1 HIS ND1 N 15 180.4 0.2 . . . . . . A 1 HIS ND1 . 30572 1 9 . 1 1 1 1 HIS NE2 N 15 174.1 0.2 . . . . . . A 1 HIS NE2 . 30572 1 10 . 1 1 2 2 SER C C 13 171.0 0.2 . 1 . . . . A 2 SER C . 30572 1 11 . 1 1 2 2 SER CA C 13 56.2 0.2 . 1 . . . . A 2 SER CA . 30572 1 12 . 1 1 2 2 SER CB C 13 63.3 0.2 . 1 . . . . A 2 SER CB . 30572 1 13 . 1 1 2 2 SER N N 15 118.6 0.2 . 1 . . . . A 2 SER N . 30572 1 14 . 1 1 3 3 GLN C C 13 172.0 0.2 . 1 . . . . A 3 GLN C . 30572 1 15 . 1 1 3 3 GLN CA C 13 53.6 0.2 . 1 . . . . A 3 GLN CA . 30572 1 16 . 1 1 3 3 GLN CB C 13 30.5 0.2 . 1 . . . . A 3 GLN CB . 30572 1 17 . 1 1 3 3 GLN CG C 13 32.0 0.2 . 1 . . . . A 3 GLN CG . 30572 1 18 . 1 1 3 3 GLN CD C 13 179.2 0.2 . 1 . . . . A 3 GLN CD . 30572 1 19 . 1 1 3 3 GLN N N 15 122.3 0.2 . 1 . . . . A 3 GLN N . 30572 1 20 . 1 1 3 3 GLN NE2 N 15 107.1 0.2 . 1 . . . . A 3 GLN NE2 . 30572 1 21 . 1 1 4 4 GLY C C 13 170.5 0.2 . 1 . . . . A 4 GLY C . 30572 1 22 . 1 1 4 4 GLY CA C 13 43.8 0.2 . 1 . . . . A 4 GLY CA . 30572 1 23 . 1 1 4 4 GLY N N 15 111.3 0.2 . 1 . . . . A 4 GLY N . 30572 1 24 . 1 1 5 5 THR C C 13 170.2 0.2 . 1 . . . . A 5 THR C . 30572 1 25 . 1 1 5 5 THR CA C 13 58.4 0.2 . 1 . . . . A 5 THR CA . 30572 1 26 . 1 1 5 5 THR CB C 13 68.1 0.2 . 1 . . . . A 5 THR CB . 30572 1 27 . 1 1 5 5 THR CG2 C 13 20.7 0.2 . 1 . . . . A 5 THR CG2 . 30572 1 28 . 1 1 5 5 THR N N 15 115.8 0.2 . 1 . . . . A 5 THR N . 30572 1 29 . 1 1 6 6 PHE C C 13 172.0 0.2 . 1 . . . . A 6 PHE C . 30572 1 30 . 1 1 6 6 PHE CA C 13 55.0 0.2 . 1 . . . . A 6 PHE CA . 30572 1 31 . 1 1 6 6 PHE CB C 13 41.0 0.2 . 1 . . . . A 6 PHE CB . 30572 1 32 . 1 1 6 6 PHE CG C 13 136.6 0.2 . 1 . . . . A 6 PHE CG . 30572 1 33 . 1 1 6 6 PHE CD1 C 13 129.1 0.2 . 3 . . . . A 6 PHE CD1 . 30572 1 34 . 1 1 6 6 PHE CD2 C 13 129.1 0.2 . 3 . . . . A 6 PHE CD2 . 30572 1 35 . 1 1 6 6 PHE CE1 C 13 130.2 0.2 . 3 . . . . A 6 PHE CE1 . 30572 1 36 . 1 1 6 6 PHE CE2 C 13 130.2 0.2 . 3 . . . . A 6 PHE CE2 . 30572 1 37 . 1 1 6 6 PHE CZ C 13 128.1 0.2 . 1 . . . . A 6 PHE CZ . 30572 1 38 . 1 1 6 6 PHE N N 15 126.2 0.2 . 1 . . . . A 6 PHE N . 30572 1 39 . 1 1 7 7 THR C C 13 169.1 0.2 . 1 . . . . A 7 THR C . 30572 1 40 . 1 1 7 7 THR CA C 13 60.0 0.2 . 1 . . . . A 7 THR CA . 30572 1 41 . 1 1 7 7 THR CB C 13 71.6 0.2 . 1 . . . . A 7 THR CB . 30572 1 42 . 1 1 7 7 THR CG2 C 13 17.4 0.2 . 1 . . . . A 7 THR CG2 . 30572 1 43 . 1 1 7 7 THR N N 15 124.0 0.2 . 1 . . . . A 7 THR N . 30572 1 44 . 1 1 8 8 SER C C 13 171.1 0.2 . 1 . . . . A 8 SER C . 30572 1 45 . 1 1 8 8 SER CA C 13 54.8 0.2 . 1 . . . . A 8 SER CA . 30572 1 46 . 1 1 8 8 SER CB C 13 65.0 0.2 . 1 . . . . A 8 SER CB . 30572 1 47 . 1 1 8 8 SER N N 15 117.0 0.2 . 1 . . . . A 8 SER N . 30572 1 48 . 1 1 9 9 ASP C C 13 172.0 0.2 . 1 . . . . A 9 ASP C . 30572 1 49 . 1 1 9 9 ASP CA C 13 49.5 0.2 . 1 . . . . A 9 ASP CA . 30572 1 50 . 1 1 9 9 ASP CB C 13 38.8 0.2 . 1 . . . . A 9 ASP CB . 30572 1 51 . 1 1 9 9 ASP CG C 13 174.4 0.2 . 1 . . . . A 9 ASP CG . 30572 1 52 . 1 1 9 9 ASP N N 15 121.5 0.2 . 1 . . . . A 9 ASP N . 30572 1 53 . 1 1 10 10 TYR C C 13 172.0 0.2 . 1 . . . . A 10 TYR C . 30572 1 54 . 1 1 10 10 TYR CA C 13 54.8 0.2 . 1 . . . . A 10 TYR CA . 30572 1 55 . 1 1 10 10 TYR CB C 13 40.1 0.2 . 1 . . . . A 10 TYR CB . 30572 1 56 . 1 1 10 10 TYR CG C 13 129.5 0.2 . 1 . . . . A 10 TYR CG . 30572 1 57 . 1 1 10 10 TYR CD1 C 13 130.6 0.2 . 3 . . . . A 10 TYR CD1 . 30572 1 58 . 1 1 10 10 TYR CD2 C 13 130.6 0.2 . 3 . . . . A 10 TYR CD2 . 30572 1 59 . 1 1 10 10 TYR CE1 C 13 116.1 0.2 . 3 . . . . A 10 TYR CE1 . 30572 1 60 . 1 1 10 10 TYR CE2 C 13 116.1 0.2 . 3 . . . . A 10 TYR CE2 . 30572 1 61 . 1 1 10 10 TYR CZ C 13 154.8 0.2 . 1 . . . . A 10 TYR CZ . 30572 1 62 . 1 1 10 10 TYR N N 15 130.0 0.2 . 1 . . . . A 10 TYR N . 30572 1 63 . 1 1 11 11 SER C C 13 169.7 0.2 . 1 . . . . A 11 SER C . 30572 1 64 . 1 1 11 11 SER CA C 13 54.7 0.2 . 1 . . . . A 11 SER CA . 30572 1 65 . 1 1 11 11 SER CB C 13 64.5 0.2 . 1 . . . . A 11 SER CB . 30572 1 66 . 1 1 11 11 SER N N 15 122.2 0.2 . 1 . . . . A 11 SER N . 30572 1 67 . 1 1 12 12 LYS C C 13 171.8 0.2 . 1 . . . . A 12 LYS C . 30572 1 68 . 1 1 12 12 LYS CA C 13 53.6 0.2 . 1 . . . . A 12 LYS CA . 30572 1 69 . 1 1 12 12 LYS CB C 13 34.9 0.2 . 1 . . . . A 12 LYS CB . 30572 1 70 . 1 1 12 12 LYS CG C 13 23.3 0.2 . 1 . . . . A 12 LYS CG . 30572 1 71 . 1 1 12 12 LYS CD C 13 27.8 0.2 . 1 . . . . A 12 LYS CD . 30572 1 72 . 1 1 12 12 LYS CE C 13 40.4 0.2 . 1 . . . . A 12 LYS CE . 30572 1 73 . 1 1 12 12 LYS N N 15 124.0 0.2 . 1 . . . . A 12 LYS N . 30572 1 74 . 1 1 12 12 LYS NZ N 15 33.7 0.2 . 1 . . . . A 12 LYS NZ . 30572 1 75 . 1 1 13 13 TYR C C 13 172.2 0.2 . 1 . . . . A 13 TYR C . 30572 1 76 . 1 1 13 13 TYR CA C 13 54.6 0.2 . 1 . . . . A 13 TYR CA . 30572 1 77 . 1 1 13 13 TYR CB C 13 39.3 0.2 . 1 . . . . A 13 TYR CB . 30572 1 78 . 1 1 13 13 TYR CG C 13 128.4 0.2 . 1 . . . . A 13 TYR CG . 30572 1 79 . 1 1 13 13 TYR CD1 C 13 130.9 0.2 . 3 . . . . A 13 TYR CD1 . 30572 1 80 . 1 1 13 13 TYR CD2 C 13 130.9 0.2 . 3 . . . . A 13 TYR CD2 . 30572 1 81 . 1 1 13 13 TYR CE1 C 13 116.0 0.2 . 3 . . . . A 13 TYR CE1 . 30572 1 82 . 1 1 13 13 TYR CE2 C 13 116.0 0.2 . 3 . . . . A 13 TYR CE2 . 30572 1 83 . 1 1 13 13 TYR CZ C 13 155.5 0.2 . 1 . . . . A 13 TYR CZ . 30572 1 84 . 1 1 13 13 TYR N N 15 125.3 0.2 . 1 . . . . A 13 TYR N . 30572 1 85 . 1 1 14 14 LEU C C 13 173.6 0.2 . 1 . . . . A 14 LEU C . 30572 1 86 . 1 1 14 14 LEU CA C 13 52.9 0.2 . 1 . . . . A 14 LEU CA . 30572 1 87 . 1 1 14 14 LEU CB C 13 43.4 0.2 . 1 . . . . A 14 LEU CB . 30572 1 88 . 1 1 14 14 LEU CG C 13 25.9 0.2 . 1 . . . . A 14 LEU CG . 30572 1 89 . 1 1 14 14 LEU CD1 C 13 23.6 0.2 . 2 . . . . A 14 LEU CD1 . 30572 1 90 . 1 1 14 14 LEU CD2 C 13 23.4 0.2 . 2 . . . . A 14 LEU CD2 . 30572 1 91 . 1 1 14 14 LEU N N 15 127.7 0.2 . 1 . . . . A 14 LEU N . 30572 1 92 . 1 1 15 15 ASP C C 13 171.9 0.2 . 1 . . . . A 15 ASP C . 30572 1 93 . 1 1 15 15 ASP CA C 13 51.1 0.2 . 1 . . . . A 15 ASP CA . 30572 1 94 . 1 1 15 15 ASP CB C 13 41.1 0.2 . 1 . . . . A 15 ASP CB . 30572 1 95 . 1 1 15 15 ASP CG C 13 175.4 0.2 . 1 . . . . A 15 ASP CG . 30572 1 96 . 1 1 15 15 ASP N N 15 120.9 0.2 . 1 . . . . A 15 ASP N . 30572 1 97 . 1 1 16 16 SER C C 13 171.9 0.2 . 1 . . . . A 16 SER C . 30572 1 98 . 1 1 16 16 SER CA C 13 55.2 0.2 . 1 . . . . A 16 SER CA . 30572 1 99 . 1 1 16 16 SER CB C 13 64.4 0.2 . 1 . . . . A 16 SER CB . 30572 1 100 . 1 1 16 16 SER N N 15 116.8 0.2 . 1 . . . . A 16 SER N . 30572 1 101 . 1 1 17 17 ARG C C 13 173.4 0.2 . 1 . . . . A 17 ARG C . 30572 1 102 . 1 1 17 17 ARG CA C 13 53.0 0.2 . 1 . . . . A 17 ARG CA . 30572 1 103 . 1 1 17 17 ARG CB C 13 32.5 0.2 . 1 . . . . A 17 ARG CB . 30572 1 104 . 1 1 17 17 ARG CG C 13 25.6 0.2 . 1 . . . . A 17 ARG CG . 30572 1 105 . 1 1 17 17 ARG CD C 13 42.1 0.2 . 1 . . . . A 17 ARG CD . 30572 1 106 . 1 1 17 17 ARG CZ C 13 158.3 0.2 . 1 . . . . A 17 ARG CZ . 30572 1 107 . 1 1 17 17 ARG N N 15 126.3 0.2 . 1 . . . . A 17 ARG N . 30572 1 108 . 1 1 17 17 ARG NE N 15 85.6 0.2 . 1 . . . . A 17 ARG NE . 30572 1 109 . 1 1 17 17 ARG NH1 N 15 72.5 0.2 . 2 . . . . A 17 ARG NH1 . 30572 1 110 . 1 1 17 17 ARG NH2 N 15 72.5 0.2 . 2 . . . . A 17 ARG NH2 . 30572 1 111 . 1 1 18 18 ARG C C 13 172.0 0.2 . 1 . . . . A 18 ARG C . 30572 1 112 . 1 1 18 18 ARG CA C 13 53.2 0.2 . 1 . . . . A 18 ARG CA . 30572 1 113 . 1 1 18 18 ARG CB C 13 32.9 0.2 . 1 . . . . A 18 ARG CB . 30572 1 114 . 1 1 18 18 ARG CG C 13 26.2 0.2 . 1 . . . . A 18 ARG CG . 30572 1 115 . 1 1 18 18 ARG CD C 13 42.0 0.2 . 1 . . . . A 18 ARG CD . 30572 1 116 . 1 1 18 18 ARG CZ C 13 158.3 0.2 . 1 . . . . A 18 ARG CZ . 30572 1 117 . 1 1 18 18 ARG N N 15 127.5 0.2 . 1 . . . . A 18 ARG N . 30572 1 118 . 1 1 18 18 ARG NE N 15 85.6 0.2 . 1 . . . . A 18 ARG NE . 30572 1 119 . 1 1 18 18 ARG NH1 N 15 72.5 0.2 . 2 . . . . A 18 ARG NH1 . 30572 1 120 . 1 1 18 18 ARG NH2 N 15 72.5 0.2 . 2 . . . . A 18 ARG NH2 . 30572 1 121 . 1 1 19 19 ALA C C 13 174.1 0.2 . 1 . . . . A 19 ALA C . 30572 1 122 . 1 1 19 19 ALA CA C 13 49.2 0.2 . 1 . . . . A 19 ALA CA . 30572 1 123 . 1 1 19 19 ALA CB C 13 19.9 0.2 . 1 . . . . A 19 ALA CB . 30572 1 124 . 1 1 19 19 ALA N N 15 128.9 0.2 . 1 . . . . A 19 ALA N . 30572 1 125 . 1 1 20 20 GLN C C 13 171.3 0.2 . 1 . . . . A 20 GLN C . 30572 1 126 . 1 1 20 20 GLN CA C 13 53.0 0.2 . 1 . . . . A 20 GLN CA . 30572 1 127 . 1 1 20 20 GLN CB C 13 30.3 0.2 . 1 . . . . A 20 GLN CB . 30572 1 128 . 1 1 20 20 GLN CG C 13 32.0 0.2 . 1 . . . . A 20 GLN CG . 30572 1 129 . 1 1 20 20 GLN CD C 13 178.9 0.2 . 1 . . . . A 20 GLN CD . 30572 1 130 . 1 1 20 20 GLN N N 15 120.8 0.2 . 1 . . . . A 20 GLN N . 30572 1 131 . 1 1 20 20 GLN NE2 N 15 112.4 0.2 . 1 . . . . A 20 GLN NE2 . 30572 1 132 . 1 1 21 21 ASP C C 13 171.6 0.2 . 1 . . . . A 21 ASP C . 30572 1 133 . 1 1 21 21 ASP CA C 13 50.7 0.2 . 1 . . . . A 21 ASP CA . 30572 1 134 . 1 1 21 21 ASP CB C 13 40.0 0.2 . 1 . . . . A 21 ASP CB . 30572 1 135 . 1 1 21 21 ASP CG C 13 174.2 0.2 . 1 . . . . A 21 ASP CG . 30572 1 136 . 1 1 21 21 ASP N N 15 124.5 0.2 . 1 . . . . A 21 ASP N . 30572 1 137 . 1 1 22 22 PHE C C 13 172.9 0.2 . 1 . . . . A 22 PHE C . 30572 1 138 . 1 1 22 22 PHE CA C 13 50.4 0.2 . 1 . . . . A 22 PHE CA . 30572 1 139 . 1 1 22 22 PHE CB C 13 41.4 0.2 . 1 . . . . A 22 PHE CB . 30572 1 140 . 1 1 22 22 PHE CG C 13 137.1 0.2 . 1 . . . . A 22 PHE CG . 30572 1 141 . 1 1 22 22 PHE CD1 C 13 130.4 0.2 . 3 . . . . A 22 PHE CD1 . 30572 1 142 . 1 1 22 22 PHE CD2 C 13 130.4 0.2 . 3 . . . . A 22 PHE CD2 . 30572 1 143 . 1 1 22 22 PHE CE1 C 13 129.0 0.2 . 3 . . . . A 22 PHE CE1 . 30572 1 144 . 1 1 22 22 PHE CE2 C 13 129.0 0.2 . 3 . . . . A 22 PHE CE2 . 30572 1 145 . 1 1 22 22 PHE CZ C 13 127.8 0.2 . 1 . . . . A 22 PHE CZ . 30572 1 146 . 1 1 22 22 PHE N N 15 130.2 0.2 . 1 . . . . A 22 PHE N . 30572 1 147 . 1 1 23 23 VAL C C 13 170.8 0.2 . 1 . . . . A 23 VAL C . 30572 1 148 . 1 1 23 23 VAL CA C 13 58.2 0.2 . 1 . . . . A 23 VAL CA . 30572 1 149 . 1 1 23 23 VAL CB C 13 34.0 0.2 . 1 . . . . A 23 VAL CB . 30572 1 150 . 1 1 23 23 VAL CG1 C 13 20.4 0.2 . 2 . . . . A 23 VAL CG1 . 30572 1 151 . 1 1 23 23 VAL CG2 C 13 19.0 0.2 . 2 . . . . A 23 VAL CG2 . 30572 1 152 . 1 1 23 23 VAL N N 15 128.9 0.2 . 1 . . . . A 23 VAL N . 30572 1 153 . 1 1 24 24 GLN C C 13 171.1 0.2 . 1 . . . . A 24 GLN C . 30572 1 154 . 1 1 24 24 GLN CA C 13 52.6 0.2 . 1 . . . . A 24 GLN CA . 30572 1 155 . 1 1 24 24 GLN CB C 13 31.8 0.2 . 1 . . . . A 24 GLN CB . 30572 1 156 . 1 1 24 24 GLN CG C 13 33.7 0.2 . 1 . . . . A 24 GLN CG . 30572 1 157 . 1 1 24 24 GLN CD C 13 178.4 0.2 . 1 . . . . A 24 GLN CD . 30572 1 158 . 1 1 24 24 GLN N N 15 125.1 0.2 . 1 . . . . A 24 GLN N . 30572 1 159 . 1 1 24 24 GLN NE2 N 15 108.3 0.2 . 1 . . . . A 24 GLN NE2 . 30572 1 160 . 1 1 25 25 TRP C C 13 170.9 0.2 . 1 . . . . A 25 TRP C . 30572 1 161 . 1 1 25 25 TRP CA C 13 52.7 0.2 . 1 . . . . A 25 TRP CA . 30572 1 162 . 1 1 25 25 TRP CB C 13 31.5 0.2 . 1 . . . . A 25 TRP CB . 30572 1 163 . 1 1 25 25 TRP CG C 13 109.2 0.2 . 1 . . . . A 25 TRP CG . 30572 1 164 . 1 1 25 25 TRP CD1 C 13 122.8 0.2 . 1 . . . . A 25 TRP CD1 . 30572 1 165 . 1 1 25 25 TRP CD2 C 13 130.6 0.2 . 1 . . . . A 25 TRP CD2 . 30572 1 166 . 1 1 25 25 TRP CE2 C 13 136.0 0.2 . 1 . . . . A 25 TRP CE2 . 30572 1 167 . 1 1 25 25 TRP CE3 C 13 117.7 0.2 . 1 . . . . A 25 TRP CE3 . 30572 1 168 . 1 1 25 25 TRP CZ2 C 13 111.0 0.2 . 1 . . . . A 25 TRP CZ2 . 30572 1 169 . 1 1 25 25 TRP CZ3 C 13 119.4 0.2 . 1 . . . . A 25 TRP CZ3 . 30572 1 170 . 1 1 25 25 TRP CH2 C 13 121.7 0.2 . 1 . . . . A 25 TRP CH2 . 30572 1 171 . 1 1 25 25 TRP N N 15 122.0 0.2 . 1 . . . . A 25 TRP N . 30572 1 172 . 1 1 25 25 TRP NE1 N 15 129.4 0.2 . 1 . . . . A 25 TRP NE1 . 30572 1 173 . 1 1 26 26 LEU C C 13 174.2 0.2 . 1 . . . . A 26 LEU C . 30572 1 174 . 1 1 26 26 LEU CA C 13 52.0 0.2 . 1 . . . . A 26 LEU CA . 30572 1 175 . 1 1 26 26 LEU CB C 13 41.7 0.2 . 1 . . . . A 26 LEU CB . 30572 1 176 . 1 1 26 26 LEU CG C 13 26.2 0.2 . 1 . . . . A 26 LEU CG . 30572 1 177 . 1 1 26 26 LEU CD1 C 13 23.9 0.2 . 2 . . . . A 26 LEU CD1 . 30572 1 178 . 1 1 26 26 LEU CD2 C 13 21.3 0.2 . 2 . . . . A 26 LEU CD2 . 30572 1 179 . 1 1 26 26 LEU N N 15 118.3 0.2 . 1 . . . . A 26 LEU N . 30572 1 180 . 1 1 27 27 MET C C 13 172.8 0.2 . 1 . . . . A 27 MET C . 30572 1 181 . 1 1 27 27 MET CA C 13 53.2 0.2 . 1 . . . . A 27 MET CA . 30572 1 182 . 1 1 27 27 MET CB C 13 34.2 0.2 . 1 . . . . A 27 MET CB . 30572 1 183 . 1 1 27 27 MET CG C 13 30.7 0.2 . 1 . . . . A 27 MET CG . 30572 1 184 . 1 1 27 27 MET CE C 13 14.8 0.2 . 1 . . . . A 27 MET CE . 30572 1 185 . 1 1 27 27 MET N N 15 121.4 0.2 . 1 . . . . A 27 MET N . 30572 1 186 . 1 1 28 28 ASN C C 13 172.3 0.2 . 1 . . . . A 28 ASN C . 30572 1 187 . 1 1 28 28 ASN CA C 13 51.0 0.2 . 1 . . . . A 28 ASN CA . 30572 1 188 . 1 1 28 28 ASN CB C 13 39.8 0.2 . 1 . . . . A 28 ASN CB . 30572 1 189 . 1 1 28 28 ASN CG C 13 175.1 0.2 . 1 . . . . A 28 ASN CG . 30572 1 190 . 1 1 28 28 ASN N N 15 116.4 0.2 . 1 . . . . A 28 ASN N . 30572 1 191 . 1 1 28 28 ASN ND2 N 15 113.6 0.2 . 1 . . . . A 28 ASN ND2 . 30572 1 192 . 1 1 29 29 THR C C 13 176.7 0.2 . 1 . . . . A 29 THR C . 30572 1 193 . 1 1 29 29 THR CA C 13 60.1 0.2 . 1 . . . . A 29 THR CA . 30572 1 194 . 1 1 29 29 THR CB C 13 68.5 0.2 . 1 . . . . A 29 THR CB . 30572 1 195 . 1 1 29 29 THR CG2 C 13 20.9 0.2 . 1 . . . . A 29 THR CG2 . 30572 1 196 . 1 1 29 29 THR N N 15 114.7 0.2 . 1 . . . . A 29 THR N . 30572 1 197 . 9 1 1 1 HIS C C 13 168.9 0.2 . 1 . . . . I 101 HIS C . 30572 1 198 . 9 1 1 1 HIS CA C 13 53.2 0.2 . 1 . . . . I 101 HIS CA . 30572 1 199 . 9 1 1 1 HIS CB C 13 27.1 0.2 . 1 . . . . I 101 HIS CB . 30572 1 200 . 9 1 1 1 HIS CG C 13 126.9 0.2 . 1 . . . . I 101 HIS CG . 30572 1 201 . 9 1 1 1 HIS CD2 C 13 119.3 0.2 . 1 . . . . I 101 HIS CD2 . 30572 1 202 . 9 1 1 1 HIS CE1 C 13 135.4 0.2 . 1 . . . . I 101 HIS CE1 . 30572 1 203 . 9 1 1 1 HIS N N 15 38.7 0.2 . 1 . . . . I 101 HIS N . 30572 1 204 . 9 1 1 1 HIS ND1 N 15 179.9 0.2 . . . . . . I 101 HIS ND1 . 30572 1 205 . 9 1 1 1 HIS NE2 N 15 174.1 0.2 . . . . . . I 101 HIS NE2 . 30572 1 206 . 9 1 2 2 SER C C 13 170.9 0.2 . 1 . . . . I 102 SER C . 30572 1 207 . 9 1 2 2 SER CA C 13 55.8 0.2 . 1 . . . . I 102 SER CA . 30572 1 208 . 9 1 2 2 SER CB C 13 63.9 0.2 . 1 . . . . I 102 SER CB . 30572 1 209 . 9 1 2 2 SER N N 15 118.1 0.2 . 1 . . . . I 102 SER N . 30572 1 210 . 9 1 3 3 GLN C C 13 172.6 0.2 . 1 . . . . I 103 GLN C . 30572 1 211 . 9 1 3 3 GLN CA C 13 54.0 0.2 . 1 . . . . I 103 GLN CA . 30572 1 212 . 9 1 3 3 GLN CB C 13 30.9 0.2 . 1 . . . . I 103 GLN CB . 30572 1 213 . 9 1 3 3 GLN CG C 13 32.8 0.2 . 1 . . . . I 103 GLN CG . 30572 1 214 . 9 1 3 3 GLN CD C 13 178.7 0.2 . 1 . . . . I 103 GLN CD . 30572 1 215 . 9 1 3 3 GLN N N 15 120.5 0.2 . 1 . . . . I 103 GLN N . 30572 1 216 . 9 1 3 3 GLN NE2 N 15 109.2 0.2 . 1 . . . . I 103 GLN NE2 . 30572 1 217 . 9 1 4 4 GLY C C 13 169.6 0.2 . 1 . . . . I 104 GLY C . 30572 1 218 . 9 1 4 4 GLY CA C 13 43.3 0.2 . 1 . . . . I 104 GLY CA . 30572 1 219 . 9 1 4 4 GLY N N 15 111.3 0.2 . 1 . . . . I 104 GLY N . 30572 1 220 . 9 1 5 5 THR C C 13 171.1 0.2 . 1 . . . . I 105 THR C . 30572 1 221 . 9 1 5 5 THR CA C 13 58.0 0.2 . 1 . . . . I 105 THR CA . 30572 1 222 . 9 1 5 5 THR CB C 13 69.7 0.2 . 1 . . . . I 105 THR CB . 30572 1 223 . 9 1 5 5 THR CG2 C 13 19.5 0.2 . 1 . . . . I 105 THR CG2 . 30572 1 224 . 9 1 5 5 THR N N 15 116.1 0.2 . 1 . . . . I 105 THR N . 30572 1 225 . 9 1 6 6 PHE C C 13 171.1 0.2 . 1 . . . . I 106 PHE C . 30572 1 226 . 9 1 6 6 PHE CA C 13 56.3 0.2 . 1 . . . . I 106 PHE CA . 30572 1 227 . 9 1 6 6 PHE CB C 13 41.5 0.2 . 1 . . . . I 106 PHE CB . 30572 1 228 . 9 1 6 6 PHE CG C 13 135.8 0.2 . 1 . . . . I 106 PHE CG . 30572 1 229 . 9 1 6 6 PHE CD1 C 13 129.1 0.2 . 3 . . . . I 106 PHE CD1 . 30572 1 230 . 9 1 6 6 PHE CD2 C 13 129.1 0.2 . 3 . . . . I 106 PHE CD2 . 30572 1 231 . 9 1 6 6 PHE CE1 C 13 130.2 0.2 . 3 . . . . I 106 PHE CE1 . 30572 1 232 . 9 1 6 6 PHE CE2 C 13 130.2 0.2 . 3 . . . . I 106 PHE CE2 . 30572 1 233 . 9 1 6 6 PHE CZ C 13 128.1 0.2 . 1 . . . . I 106 PHE CZ . 30572 1 234 . 9 1 6 6 PHE N N 15 125.5 0.2 . 1 . . . . I 106 PHE N . 30572 1 235 . 9 1 7 7 THR C C 13 169.6 0.2 . 1 . . . . I 107 THR C . 30572 1 236 . 9 1 7 7 THR CA C 13 59.7 0.2 . 1 . . . . I 107 THR CA . 30572 1 237 . 9 1 7 7 THR CB C 13 70.6 0.2 . 1 . . . . I 107 THR CB . 30572 1 238 . 9 1 7 7 THR CG2 C 13 19.4 0.2 . 1 . . . . I 107 THR CG2 . 30572 1 239 . 9 1 7 7 THR N N 15 123.9 0.2 . 1 . . . . I 107 THR N . 30572 1 240 . 9 1 8 8 SER C C 13 171.3 0.2 . 1 . . . . I 108 SER C . 30572 1 241 . 9 1 8 8 SER CA C 13 54.3 0.2 . 1 . . . . I 108 SER CA . 30572 1 242 . 9 1 8 8 SER CB C 13 63.2 0.2 . 1 . . . . I 108 SER CB . 30572 1 243 . 9 1 8 8 SER N N 15 119.0 0.2 . 1 . . . . I 108 SER N . 30572 1 244 . 9 1 9 9 ASP C C 13 172.0 0.2 . 1 . . . . I 109 ASP C . 30572 1 245 . 9 1 9 9 ASP CA C 13 49.4 0.2 . 1 . . . . I 109 ASP CA . 30572 1 246 . 9 1 9 9 ASP CB C 13 38.8 0.2 . 1 . . . . I 109 ASP CB . 30572 1 247 . 9 1 9 9 ASP CG C 13 174.4 0.2 . 1 . . . . I 109 ASP CG . 30572 1 248 . 9 1 9 9 ASP N N 15 118.1 0.2 . 1 . . . . I 109 ASP N . 30572 1 249 . 9 1 10 10 TYR C C 13 174.1 0.2 . 1 . . . . I 110 TYR C . 30572 1 250 . 9 1 10 10 TYR CA C 13 54.5 0.2 . 1 . . . . I 110 TYR CA . 30572 1 251 . 9 1 10 10 TYR CB C 13 41.0 0.2 . 1 . . . . I 110 TYR CB . 30572 1 252 . 9 1 10 10 TYR CG C 13 129.5 0.2 . 1 . . . . I 110 TYR CG . 30572 1 253 . 9 1 10 10 TYR CD1 C 13 130.8 0.2 . 3 . . . . I 110 TYR CD1 . 30572 1 254 . 9 1 10 10 TYR CD2 C 13 130.8 0.2 . 3 . . . . I 110 TYR CD2 . 30572 1 255 . 9 1 10 10 TYR CE1 C 13 116.1 0.2 . 3 . . . . I 110 TYR CE1 . 30572 1 256 . 9 1 10 10 TYR CE2 C 13 116.1 0.2 . 3 . . . . I 110 TYR CE2 . 30572 1 257 . 9 1 10 10 TYR CZ C 13 154.8 0.2 . 1 . . . . I 110 TYR CZ . 30572 1 258 . 9 1 10 10 TYR N N 15 130.6 0.2 . 1 . . . . I 110 TYR N . 30572 1 259 . 9 1 11 11 SER C C 13 169.8 0.2 . 1 . . . . I 111 SER C . 30572 1 260 . 9 1 11 11 SER CA C 13 55.9 0.2 . 1 . . . . I 111 SER CA . 30572 1 261 . 9 1 11 11 SER CB C 13 67.1 0.2 . 1 . . . . I 111 SER CB . 30572 1 262 . 9 1 11 11 SER N N 15 121.8 0.2 . 1 . . . . I 111 SER N . 30572 1 263 . 9 1 12 12 LYS C C 13 172.7 0.2 . 1 . . . . I 112 LYS C . 30572 1 264 . 9 1 12 12 LYS CA C 13 53.6 0.2 . 1 . . . . I 112 LYS CA . 30572 1 265 . 9 1 12 12 LYS CB C 13 34.6 0.2 . 1 . . . . I 112 LYS CB . 30572 1 266 . 9 1 12 12 LYS CG C 13 23.4 0.2 . 1 . . . . I 112 LYS CG . 30572 1 267 . 9 1 12 12 LYS CD C 13 27.8 0.2 . 1 . . . . I 112 LYS CD . 30572 1 268 . 9 1 12 12 LYS CE C 13 40.4 0.2 . 1 . . . . I 112 LYS CE . 30572 1 269 . 9 1 12 12 LYS N N 15 124.0 0.2 . 1 . . . . I 112 LYS N . 30572 1 270 . 9 1 12 12 LYS NZ N 15 33.7 0.2 . 1 . . . . I 112 LYS NZ . 30572 1 271 . 9 1 13 13 TYR C C 13 173.1 0.2 . 1 . . . . I 113 TYR C . 30572 1 272 . 9 1 13 13 TYR CA C 13 54.7 0.2 . 1 . . . . I 113 TYR CA . 30572 1 273 . 9 1 13 13 TYR CB C 13 38.7 0.2 . 1 . . . . I 113 TYR CB . 30572 1 274 . 9 1 13 13 TYR CG C 13 128.4 0.2 . 1 . . . . I 113 TYR CG . 30572 1 275 . 9 1 13 13 TYR CD1 C 13 130.9 0.2 . 3 . . . . I 113 TYR CD1 . 30572 1 276 . 9 1 13 13 TYR CD2 C 13 130.9 0.2 . 3 . . . . I 113 TYR CD2 . 30572 1 277 . 9 1 13 13 TYR CE1 C 13 116.0 0.2 . 3 . . . . I 113 TYR CE1 . 30572 1 278 . 9 1 13 13 TYR CE2 C 13 116.0 0.2 . 3 . . . . I 113 TYR CE2 . 30572 1 279 . 9 1 13 13 TYR CZ C 13 155.5 0.2 . 1 . . . . I 113 TYR CZ . 30572 1 280 . 9 1 13 13 TYR N N 15 120.8 0.2 . 1 . . . . I 113 TYR N . 30572 1 281 . 9 1 14 14 LEU C C 13 173.6 0.2 . 1 . . . . I 114 LEU C . 30572 1 282 . 9 1 14 14 LEU CA C 13 53.0 0.2 . 1 . . . . I 114 LEU CA . 30572 1 283 . 9 1 14 14 LEU CB C 13 43.4 0.2 . 1 . . . . I 114 LEU CB . 30572 1 284 . 9 1 14 14 LEU CG C 13 25.9 0.2 . 1 . . . . I 114 LEU CG . 30572 1 285 . 9 1 14 14 LEU CD1 C 13 23.6 0.2 . 2 . . . . I 114 LEU CD1 . 30572 1 286 . 9 1 14 14 LEU CD2 C 13 23.4 0.2 . 2 . . . . I 114 LEU CD2 . 30572 1 287 . 9 1 14 14 LEU N N 15 126.7 0.2 . 1 . . . . I 114 LEU N . 30572 1 288 . 9 1 15 15 ASP C C 13 171.9 0.2 . 1 . . . . I 115 ASP C . 30572 1 289 . 9 1 15 15 ASP CA C 13 51.3 0.2 . 1 . . . . I 115 ASP CA . 30572 1 290 . 9 1 15 15 ASP CB C 13 41.1 0.2 . 1 . . . . I 115 ASP CB . 30572 1 291 . 9 1 15 15 ASP CG C 13 175.4 0.2 . 1 . . . . I 115 ASP CG . 30572 1 292 . 9 1 15 15 ASP N N 15 123.4 0.2 . 1 . . . . I 115 ASP N . 30572 1 293 . 9 1 16 16 SER C C 13 171.9 0.2 . 1 . . . . I 116 SER C . 30572 1 294 . 9 1 16 16 SER CA C 13 55.4 0.2 . 1 . . . . I 116 SER CA . 30572 1 295 . 9 1 16 16 SER CB C 13 64.4 0.2 . 1 . . . . I 116 SER CB . 30572 1 296 . 9 1 16 16 SER N N 15 120.3 0.2 . 1 . . . . I 116 SER N . 30572 1 297 . 9 1 17 17 ARG C C 13 173.4 0.2 . 1 . . . . I 117 ARG C . 30572 1 298 . 9 1 17 17 ARG CA C 13 53.3 0.2 . 1 . . . . I 117 ARG CA . 30572 1 299 . 9 1 17 17 ARG CB C 13 32.5 0.2 . 1 . . . . I 117 ARG CB . 30572 1 300 . 9 1 17 17 ARG CG C 13 25.6 0.2 . 1 . . . . I 117 ARG CG . 30572 1 301 . 9 1 17 17 ARG CD C 13 42.1 0.2 . 1 . . . . I 117 ARG CD . 30572 1 302 . 9 1 17 17 ARG CZ C 13 158.3 0.2 . 1 . . . . I 117 ARG CZ . 30572 1 303 . 9 1 17 17 ARG N N 15 123.6 0.2 . 1 . . . . I 117 ARG N . 30572 1 304 . 9 1 17 17 ARG NE N 15 85.6 0.2 . 1 . . . . I 117 ARG NE . 30572 1 305 . 9 1 17 17 ARG NH1 N 15 72.5 0.2 . 2 . . . . I 117 ARG NH1 . 30572 1 306 . 9 1 17 17 ARG NH2 N 15 72.5 0.2 . 2 . . . . I 117 ARG NH2 . 30572 1 307 . 9 1 18 18 ARG C C 13 172.0 0.2 . 1 . . . . I 118 ARG C . 30572 1 308 . 9 1 18 18 ARG CA C 13 53.2 0.2 . 1 . . . . I 118 ARG CA . 30572 1 309 . 9 1 18 18 ARG CB C 13 32.9 0.2 . 1 . . . . I 118 ARG CB . 30572 1 310 . 9 1 18 18 ARG CG C 13 26.2 0.2 . 1 . . . . I 118 ARG CG . 30572 1 311 . 9 1 18 18 ARG CD C 13 42.0 0.2 . 1 . . . . I 118 ARG CD . 30572 1 312 . 9 1 18 18 ARG CZ C 13 158.3 0.2 . 1 . . . . I 118 ARG CZ . 30572 1 313 . 9 1 18 18 ARG N N 15 127.5 0.2 . 1 . . . . I 118 ARG N . 30572 1 314 . 9 1 18 18 ARG NE N 15 85.6 0.2 . 1 . . . . I 118 ARG NE . 30572 1 315 . 9 1 18 18 ARG NH1 N 15 72.5 0.2 . 2 . . . . I 118 ARG NH1 . 30572 1 316 . 9 1 18 18 ARG NH2 N 15 72.5 0.2 . 2 . . . . I 118 ARG NH2 . 30572 1 317 . 9 1 19 19 ALA C C 13 174.1 0.2 . 1 . . . . I 119 ALA C . 30572 1 318 . 9 1 19 19 ALA CA C 13 49.5 0.2 . 1 . . . . I 119 ALA CA . 30572 1 319 . 9 1 19 19 ALA CB C 13 21.2 0.2 . 1 . . . . I 119 ALA CB . 30572 1 320 . 9 1 19 19 ALA N N 15 126.2 0.2 . 1 . . . . I 119 ALA N . 30572 1 321 . 9 1 20 20 GLN C C 13 171.4 0.2 . 1 . . . . I 120 GLN C . 30572 1 322 . 9 1 20 20 GLN CA C 13 52.9 0.2 . 1 . . . . I 120 GLN CA . 30572 1 323 . 9 1 20 20 GLN CB C 13 31.0 0.2 . 1 . . . . I 120 GLN CB . 30572 1 324 . 9 1 20 20 GLN CG C 13 32.0 0.2 . 1 . . . . I 120 GLN CG . 30572 1 325 . 9 1 20 20 GLN CD C 13 178.9 0.2 . 1 . . . . I 120 GLN CD . 30572 1 326 . 9 1 20 20 GLN N N 15 119.9 0.2 . 1 . . . . I 120 GLN N . 30572 1 327 . 9 1 20 20 GLN NE2 N 15 112.4 0.2 . 1 . . . . I 120 GLN NE2 . 30572 1 328 . 9 1 21 21 ASP C C 13 171.6 0.2 . 1 . . . . I 121 ASP C . 30572 1 329 . 9 1 21 21 ASP CA C 13 50.5 0.2 . 1 . . . . I 121 ASP CA . 30572 1 330 . 9 1 21 21 ASP CB C 13 40.0 0.2 . 1 . . . . I 121 ASP CB . 30572 1 331 . 9 1 21 21 ASP CG C 13 174.2 0.2 . 1 . . . . I 121 ASP CG . 30572 1 332 . 9 1 21 21 ASP N N 15 125.9 0.2 . 1 . . . . I 121 ASP N . 30572 1 333 . 9 1 22 22 PHE C C 13 171.7 0.2 . 1 . . . . I 122 PHE C . 30572 1 334 . 9 1 22 22 PHE CA C 13 54.1 0.2 . 1 . . . . I 122 PHE CA . 30572 1 335 . 9 1 22 22 PHE CB C 13 41.2 0.2 . 1 . . . . I 122 PHE CB . 30572 1 336 . 9 1 22 22 PHE CG C 13 136.5 0.2 . 1 . . . . I 122 PHE CG . 30572 1 337 . 9 1 22 22 PHE CD1 C 13 130.4 0.2 . 3 . . . . I 122 PHE CD1 . 30572 1 338 . 9 1 22 22 PHE CD2 C 13 130.4 0.2 . 3 . . . . I 122 PHE CD2 . 30572 1 339 . 9 1 22 22 PHE CE1 C 13 129.8 0.2 . 3 . . . . I 122 PHE CE1 . 30572 1 340 . 9 1 22 22 PHE CE2 C 13 129.8 0.2 . 3 . . . . I 122 PHE CE2 . 30572 1 341 . 9 1 22 22 PHE CZ C 13 128.8 0.2 . 1 . . . . I 122 PHE CZ . 30572 1 342 . 9 1 22 22 PHE N N 15 127.9 0.2 . 1 . . . . I 122 PHE N . 30572 1 343 . 9 1 23 23 VAL C C 13 171.9 0.2 . 1 . . . . I 123 VAL C . 30572 1 344 . 9 1 23 23 VAL CA C 13 59.4 0.2 . 1 . . . . I 123 VAL CA . 30572 1 345 . 9 1 23 23 VAL CB C 13 34.7 0.2 . 1 . . . . I 123 VAL CB . 30572 1 346 . 9 1 23 23 VAL CG1 C 13 20.4 0.2 . 2 . . . . I 123 VAL CG1 . 30572 1 347 . 9 1 23 23 VAL CG2 C 13 19.0 0.2 . 2 . . . . I 123 VAL CG2 . 30572 1 348 . 9 1 23 23 VAL N N 15 124.0 0.2 . 1 . . . . I 123 VAL N . 30572 1 349 . 9 1 24 24 GLN C C 13 172.2 0.2 . 1 . . . . I 124 GLN C . 30572 1 350 . 9 1 24 24 GLN CA C 13 52.4 0.2 . 1 . . . . I 124 GLN CA . 30572 1 351 . 9 1 24 24 GLN CB C 13 32.5 0.2 . 1 . . . . I 124 GLN CB . 30572 1 352 . 9 1 24 24 GLN CG C 13 32.5 0.2 . 1 . . . . I 124 GLN CG . 30572 1 353 . 9 1 24 24 GLN CD C 13 179.5 0.2 . 1 . . . . I 124 GLN CD . 30572 1 354 . 9 1 24 24 GLN N N 15 125.1 0.2 . 1 . . . . I 124 GLN N . 30572 1 355 . 9 1 24 24 GLN NE2 N 15 112.4 0.2 . 1 . . . . I 124 GLN NE2 . 30572 1 356 . 9 1 25 25 TRP C C 13 172.2 0.2 . 1 . . . . I 125 TRP C . 30572 1 357 . 9 1 25 25 TRP CA C 13 54.3 0.2 . 1 . . . . I 125 TRP CA . 30572 1 358 . 9 1 25 25 TRP CB C 13 29.2 0.2 . 1 . . . . I 125 TRP CB . 30572 1 359 . 9 1 25 25 TRP CG C 13 109.2 0.2 . 1 . . . . I 125 TRP CG . 30572 1 360 . 9 1 25 25 TRP CD1 C 13 122.8 0.2 . 1 . . . . I 125 TRP CD1 . 30572 1 361 . 9 1 25 25 TRP CD2 C 13 130.6 0.2 . 1 . . . . I 125 TRP CD2 . 30572 1 362 . 9 1 25 25 TRP CE2 C 13 136.0 0.2 . 1 . . . . I 125 TRP CE2 . 30572 1 363 . 9 1 25 25 TRP CE3 C 13 117.7 0.2 . 1 . . . . I 125 TRP CE3 . 30572 1 364 . 9 1 25 25 TRP CZ2 C 13 111.0 0.2 . 1 . . . . I 125 TRP CZ2 . 30572 1 365 . 9 1 25 25 TRP CZ3 C 13 119.4 0.2 . 1 . . . . I 125 TRP CZ3 . 30572 1 366 . 9 1 25 25 TRP CH2 C 13 121.7 0.2 . 1 . . . . I 125 TRP CH2 . 30572 1 367 . 9 1 25 25 TRP N N 15 122.5 0.2 . 1 . . . . I 125 TRP N . 30572 1 368 . 9 1 25 25 TRP NE1 N 15 131.0 0.2 . 1 . . . . I 125 TRP NE1 . 30572 1 369 . 9 1 26 26 LEU C C 13 173.4 0.2 . 1 . . . . I 126 LEU C . 30572 1 370 . 9 1 26 26 LEU CA C 13 53.4 0.2 . 1 . . . . I 126 LEU CA . 30572 1 371 . 9 1 26 26 LEU CB C 13 43.6 0.2 . 1 . . . . I 126 LEU CB . 30572 1 372 . 9 1 26 26 LEU CG C 13 26.1 0.2 . 1 . . . . I 126 LEU CG . 30572 1 373 . 9 1 26 26 LEU CD1 C 13 23.8 0.2 . 2 . . . . I 126 LEU CD1 . 30572 1 374 . 9 1 26 26 LEU CD2 C 13 21.3 0.2 . 2 . . . . I 126 LEU CD2 . 30572 1 375 . 9 1 26 26 LEU N N 15 122.3 0.2 . 1 . . . . I 126 LEU N . 30572 1 376 . 9 1 27 27 MET C C 13 172.6 0.2 . 1 . . . . I 127 MET C . 30572 1 377 . 9 1 27 27 MET CA C 13 52.7 0.2 . 1 . . . . I 127 MET CA . 30572 1 378 . 9 1 27 27 MET CB C 13 36.0 0.2 . 1 . . . . I 127 MET CB . 30572 1 379 . 9 1 27 27 MET CG C 13 30.9 0.2 . 1 . . . . I 127 MET CG . 30572 1 380 . 9 1 27 27 MET CE C 13 14.8 0.2 . 1 . . . . I 127 MET CE . 30572 1 381 . 9 1 27 27 MET N N 15 121.2 0.2 . 1 . . . . I 127 MET N . 30572 1 382 . 9 1 28 28 ASN C C 13 172.7 0.2 . 1 . . . . I 128 ASN C . 30572 1 383 . 9 1 28 28 ASN CA C 13 51.5 0.2 . 1 . . . . I 128 ASN CA . 30572 1 384 . 9 1 28 28 ASN CB C 13 41.3 0.2 . 1 . . . . I 128 ASN CB . 30572 1 385 . 9 1 28 28 ASN CG C 13 174.7 0.2 . 1 . . . . I 128 ASN CG . 30572 1 386 . 9 1 28 28 ASN N N 15 116.6 0.2 . 1 . . . . I 128 ASN N . 30572 1 387 . 9 1 28 28 ASN ND2 N 15 119.8 0.2 . 1 . . . . I 128 ASN ND2 . 30572 1 388 . 9 1 29 29 THR C C 13 178.2 0.2 . 1 . . . . I 129 THR C . 30572 1 389 . 9 1 29 29 THR CA C 13 60.2 0.2 . 1 . . . . I 129 THR CA . 30572 1 390 . 9 1 29 29 THR CB C 13 69.6 0.2 . 1 . . . . I 129 THR CB . 30572 1 391 . 9 1 29 29 THR CG2 C 13 20.0 0.2 . 1 . . . . I 129 THR CG2 . 30572 1 392 . 9 1 29 29 THR N N 15 119.6 0.2 . 1 . . . . I 129 THR N . 30572 1 stop_ save_