data_50331 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50331 _Entry.Title ; CXCL8-CXCR1 N-domain solution NMR structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-17 _Entry.Accession_date 2020-06-17 _Entry.Last_release_date 2020-06-17 _Entry.Original_release_date 2020-06-17 _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 'Krishna Mohan' Sepuru . . . . 50331 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50331 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 290 50331 '15N chemical shifts' 85 50331 '1H chemical shifts' 620 50331 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 . . 2021-07-12 . original BMRB . 50331 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50331 _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 ; A structural model of CXCL8-CXCR1 complex: Insights into crosstalk between Site-I and Site-II interactions ; _Citation.Status submitted _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 'Krishna Mohan' Sepuru . . . . 50331 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50331 _Assembly.ID 1 _Assembly.Name CXCL8 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 CXCL8 1 $entity_1 . . yes native no no . . . 50331 1 2 CXCR1 2 $entity_2 . . yes native no no . . . 50331 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 50331 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . . . 50331 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50331 _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 ; SAKELRCQCIKTYSKPFHPK FIKELRVIESGPHCANTEII VKLSDGRELCLDPKENWVQR VVEKFL ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment CXCL8 _Entity.Mutation 'CXCL8 monomer (1-66) in complex with CXCR1 N-domain' _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_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 . SER . 50331 1 2 . ALA . 50331 1 3 . LYS . 50331 1 4 . GLU . 50331 1 5 . LEU . 50331 1 6 . ARG . 50331 1 7 . CYS . 50331 1 8 . GLN . 50331 1 9 . CYS . 50331 1 10 . ILE . 50331 1 11 . LYS . 50331 1 12 . THR . 50331 1 13 . TYR . 50331 1 14 . SER . 50331 1 15 . LYS . 50331 1 16 . PRO . 50331 1 17 . PHE . 50331 1 18 . HIS . 50331 1 19 . PRO . 50331 1 20 . LYS . 50331 1 21 . PHE . 50331 1 22 . ILE . 50331 1 23 . LYS . 50331 1 24 . GLU . 50331 1 25 . LEU . 50331 1 26 . ARG . 50331 1 27 . VAL . 50331 1 28 . ILE . 50331 1 29 . GLU . 50331 1 30 . SER . 50331 1 31 . GLY . 50331 1 32 . PRO . 50331 1 33 . HIS . 50331 1 34 . CYS . 50331 1 35 . ALA . 50331 1 36 . ASN . 50331 1 37 . THR . 50331 1 38 . GLU . 50331 1 39 . ILE . 50331 1 40 . ILE . 50331 1 41 . VAL . 50331 1 42 . LYS . 50331 1 43 . LEU . 50331 1 44 . SER . 50331 1 45 . ASP . 50331 1 46 . GLY . 50331 1 47 . ARG . 50331 1 48 . GLU . 50331 1 49 . LEU . 50331 1 50 . CYS . 50331 1 51 . LEU . 50331 1 52 . ASP . 50331 1 53 . PRO . 50331 1 54 . LYS . 50331 1 55 . GLU . 50331 1 56 . ASN . 50331 1 57 . TRP . 50331 1 58 . VAL . 50331 1 59 . GLN . 50331 1 60 . ARG . 50331 1 61 . VAL . 50331 1 62 . VAL . 50331 1 63 . GLU . 50331 1 64 . LYS . 50331 1 65 . PHE . 50331 1 66 . LEU . 50331 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 . SER 1 1 50331 1 . ALA 2 2 50331 1 . LYS 3 3 50331 1 . GLU 4 4 50331 1 . LEU 5 5 50331 1 . ARG 6 6 50331 1 . CYS 7 7 50331 1 . GLN 8 8 50331 1 . CYS 9 9 50331 1 . ILE 10 10 50331 1 . LYS 11 11 50331 1 . THR 12 12 50331 1 . TYR 13 13 50331 1 . SER 14 14 50331 1 . LYS 15 15 50331 1 . PRO 16 16 50331 1 . PHE 17 17 50331 1 . HIS 18 18 50331 1 . PRO 19 19 50331 1 . LYS 20 20 50331 1 . PHE 21 21 50331 1 . ILE 22 22 50331 1 . LYS 23 23 50331 1 . GLU 24 24 50331 1 . LEU 25 25 50331 1 . ARG 26 26 50331 1 . VAL 27 27 50331 1 . ILE 28 28 50331 1 . GLU 29 29 50331 1 . SER 30 30 50331 1 . GLY 31 31 50331 1 . PRO 32 32 50331 1 . HIS 33 33 50331 1 . CYS 34 34 50331 1 . ALA 35 35 50331 1 . ASN 36 36 50331 1 . THR 37 37 50331 1 . GLU 38 38 50331 1 . ILE 39 39 50331 1 . ILE 40 40 50331 1 . VAL 41 41 50331 1 . LYS 42 42 50331 1 . LEU 43 43 50331 1 . SER 44 44 50331 1 . ASP 45 45 50331 1 . GLY 46 46 50331 1 . ARG 47 47 50331 1 . GLU 48 48 50331 1 . LEU 49 49 50331 1 . CYS 50 50 50331 1 . LEU 51 51 50331 1 . ASP 52 52 50331 1 . PRO 53 53 50331 1 . LYS 54 54 50331 1 . GLU 55 55 50331 1 . ASN 56 56 50331 1 . TRP 57 57 50331 1 . VAL 58 58 50331 1 . GLN 59 59 50331 1 . ARG 60 60 50331 1 . VAL 61 61 50331 1 . VAL 62 62 50331 1 . GLU 63 63 50331 1 . LYS 64 64 50331 1 . PHE 65 65 50331 1 . LEU 66 66 50331 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50331 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; MSNITDPQMWDFDDLNFTGM PPADEDYSP ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment CXCR1 _Entity.Mutation 'CXCL8 monomer (1-66) in complex with CXCR1 N-domain' _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_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 . MET . 50331 2 2 . SER . 50331 2 3 . ASN . 50331 2 4 . ILE . 50331 2 5 . THR . 50331 2 6 . ASP . 50331 2 7 . PRO . 50331 2 8 . GLN . 50331 2 9 . MET . 50331 2 10 . TRP . 50331 2 11 . ASP . 50331 2 12 . PHE . 50331 2 13 . ASP . 50331 2 14 . ASP . 50331 2 15 . LEU . 50331 2 16 . ASN . 50331 2 17 . PHE . 50331 2 18 . THR . 50331 2 19 . GLY . 50331 2 20 . MET . 50331 2 21 . PRO . 50331 2 22 . PRO . 50331 2 23 . ALA . 50331 2 24 . ASP . 50331 2 25 . GLU . 50331 2 26 . ASP . 50331 2 27 . TYR . 50331 2 28 . SER . 50331 2 29 . PRO . 50331 2 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 . MET 1 1 50331 2 . SER 2 2 50331 2 . ASN 3 3 50331 2 . ILE 4 4 50331 2 . THR 5 5 50331 2 . ASP 6 6 50331 2 . PRO 7 7 50331 2 . GLN 8 8 50331 2 . MET 9 9 50331 2 . TRP 10 10 50331 2 . ASP 11 11 50331 2 . PHE 12 12 50331 2 . ASP 13 13 50331 2 . ASP 14 14 50331 2 . LEU 15 15 50331 2 . ASN 16 16 50331 2 . PHE 17 17 50331 2 . THR 18 18 50331 2 . GLY 19 19 50331 2 . MET 20 20 50331 2 . PRO 21 21 50331 2 . PRO 22 22 50331 2 . ALA 23 23 50331 2 . ASP 24 24 50331 2 . GLU 25 25 50331 2 . ASP 26 26 50331 2 . TYR 27 27 50331 2 . SER 28 28 50331 2 . PRO 29 29 50331 2 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 50331 _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 . . . . . . . . . . . CXCL8 . 50331 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CXCL1 . 50331 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 50331 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . 'pET32 Xa/LIC' . . . 50331 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . 'pET32 Xa/LIC' . . . 50331 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50331 _Sample.ID 1 _Sample.Name 'CXCL8-CXCR1 complex' _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM Sodium phosphate buffer pH 6.0' _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 CXCL8 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50331 1 2 CXCL1 '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 0.5 . . mM . . . . 50331 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50331 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50331 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 50331 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'CXCL8-CXCR1 complex' _Sample_condition_list.Details '50 mM Sodium phosphate buffer pH 6.0' 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' 0.05 . M 50331 1 pH 6.0 . pH 50331 1 pressure 1 . atm 50331 1 temperature 303 . K 50331 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50331 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version '(version 3.115)' _Software.DOI . _Software.Details https://www.cgl.ucsf.edu/home/sparky/ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50331 1 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50331 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 50331 2 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50331 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'collection, data processing' . 50331 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 50331 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 MHz spectrometer' _NMR_spectrometer.Details 'Bruker Avance III 800 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 50331 _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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 4 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1 12 '3D 13C filter NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 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 50331 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical Shifts IL8' _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50331 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50331 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50331 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 50331 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical Shifts CXCL8' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50331 1 2 '2D 1H-13C HSQC' . . . 50331 1 3 '3D CBCA(CO)NH' . . . 50331 1 4 '3D C(CO)NH' . . . 50331 1 5 '3D HNCO' . . . 50331 1 6 '3D HNCA' . . . 50331 1 7 '3D HNCACB' . . . 50331 1 8 '3D HCCH-TOCSY' . . . 50331 1 9 '3D 1H-13C NOESY aliphatic' . . . 50331 1 10 '3D 1H-13C NOESY aromatic' . . . 50331 1 11 '3D 1H-15N NOESY' . . . 50331 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 1 $software_1 . . 50331 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA HA H 1 3.287 1.390 . 1 . . . . . 2 A HA . 50331 1 2 . 1 . 1 2 2 ALA HB1 H 1 1.380 0.000 . 1 . . . . . 2 A HB1 . 50331 1 3 . 1 . 1 2 2 ALA HB2 H 1 1.380 0.000 . 1 . . . . . 2 A HB2 . 50331 1 4 . 1 . 1 2 2 ALA HB3 H 1 1.380 0.000 . 1 . . . . . 2 A HB3 . 50331 1 5 . 1 . 1 2 2 ALA CA C 13 53.607 0.000 . 1 . . . . . 2 A CA . 50331 1 6 . 1 . 1 2 2 ALA CB C 13 19.425 0.000 . 1 . . . . . 2 A CB . 50331 1 7 . 1 . 1 3 3 LYS H H 1 8.263 0.003 . 1 . . . . . 3 K HN . 50331 1 8 . 1 . 1 3 3 LYS HA H 1 4.156 0.015 . 1 . . . . . 3 K HA . 50331 1 9 . 1 . 1 3 3 LYS HB2 H 1 1.691 0.000 . 1 . . . . . 3 K HB2 . 50331 1 10 . 1 . 1 3 3 LYS HB3 H 1 1.691 0.000 . 1 . . . . . 3 K HB3 . 50331 1 11 . 1 . 1 3 3 LYS HG2 H 1 1.315 0.000 . 1 . . . . . 3 K HG2 . 50331 1 12 . 1 . 1 3 3 LYS HG3 H 1 1.315 0.000 . 1 . . . . . 3 K HG3 . 50331 1 13 . 1 . 1 3 3 LYS HD2 H 1 1.579 0.000 . 1 . . . . . 3 K HD2 . 50331 1 14 . 1 . 1 3 3 LYS HD3 H 1 1.579 0.000 . 1 . . . . . 3 K HD3 . 50331 1 15 . 1 . 1 3 3 LYS HE2 H 1 2.907 0.000 . 1 . . . . . 3 K HE2 . 50331 1 16 . 1 . 1 3 3 LYS HE3 H 1 2.907 0.000 . 1 . . . . . 3 K HE3 . 50331 1 17 . 1 . 1 3 3 LYS CA C 13 57.100 0.000 . 1 . . . . . 3 K CA . 50331 1 18 . 1 . 1 3 3 LYS CB C 13 33.133 0.000 . 1 . . . . . 3 K CB . 50331 1 19 . 1 . 1 3 3 LYS CG C 13 24.882 0.000 . 1 . . . . . 3 K CG . 50331 1 20 . 1 . 1 3 3 LYS CD C 13 29.291 0.000 . 1 . . . . . 3 K CD . 50331 1 21 . 1 . 1 3 3 LYS CE C 13 42.257 0.000 . 1 . . . . . 3 K CE . 50331 1 22 . 1 . 1 3 3 LYS N N 15 120.640 0.000 . 1 . . . . . 3 K N . 50331 1 23 . 1 . 1 4 4 GLU H H 1 8.224 0.002 . 1 . . . . . 4 E HN . 50331 1 24 . 1 . 1 4 4 GLU HA H 1 4.186 0.018 . 1 . . . . . 4 E HA . 50331 1 25 . 1 . 1 4 4 GLU HB2 H 1 1.909 0.000 . 1 . . . . . 4 E HB2 . 50331 1 26 . 1 . 1 4 4 GLU HB3 H 1 1.837 0.000 . 1 . . . . . 4 E HB3 . 50331 1 27 . 1 . 1 4 4 GLU HG2 H 1 2.147 0.000 . 1 . . . . . 4 E HG2 . 50331 1 28 . 1 . 1 4 4 GLU HG3 H 1 2.147 0.000 . 1 . . . . . 4 E HG3 . 50331 1 29 . 1 . 1 4 4 GLU CA C 13 56.710 0.020 . 1 . . . . . 4 E CA . 50331 1 30 . 1 . 1 4 4 GLU CB C 13 29.815 0.000 . 1 . . . . . 4 E CB . 50331 1 31 . 1 . 1 4 4 GLU CG C 13 36.538 0.000 . 1 . . . . . 4 E CG . 50331 1 32 . 1 . 1 4 4 GLU N N 15 120.820 0.000 . 1 . . . . . 4 E N . 50331 1 33 . 1 . 1 5 5 LEU H H 1 8.172 0.002 . 1 . . . . . 5 L HN . 50331 1 34 . 1 . 1 5 5 LEU HA H 1 4.276 0.007 . 1 . . . . . 5 L HA . 50331 1 35 . 1 . 1 5 5 LEU HB2 H 1 1.592 0.000 . 1 . . . . . 5 L HB2 . 50331 1 36 . 1 . 1 5 5 LEU HB3 H 1 1.414 0.000 . 1 . . . . . 5 L HB3 . 50331 1 37 . 1 . 1 5 5 LEU HG H 1 1.513 0.000 . 1 . . . . . 5 L HG . 50331 1 38 . 1 . 1 5 5 LEU HD11 H 1 0.786 0.000 . 1 . . . . . 5 L HD11 . 50331 1 39 . 1 . 1 5 5 LEU HD12 H 1 0.786 0.000 . 1 . . . . . 5 L HD12 . 50331 1 40 . 1 . 1 5 5 LEU HD13 H 1 0.786 0.000 . 1 . . . . . 5 L HD13 . 50331 1 41 . 1 . 1 5 5 LEU HD21 H 1 0.707 0.000 . 1 . . . . . 5 L HD21 . 50331 1 42 . 1 . 1 5 5 LEU HD22 H 1 0.707 0.000 . 1 . . . . . 5 L HD22 . 50331 1 43 . 1 . 1 5 5 LEU HD23 H 1 0.707 0.000 . 1 . . . . . 5 L HD23 . 50331 1 44 . 1 . 1 5 5 LEU CA C 13 55.498 0.005 . 1 . . . . . 5 L CA . 50331 1 45 . 1 . 1 5 5 LEU CB C 13 41.864 0.000 . 1 . . . . . 5 L CB . 50331 1 46 . 1 . 1 5 5 LEU CG C 13 26.978 0.000 . 1 . . . . . 5 L CG . 50331 1 47 . 1 . 1 5 5 LEU CD1 C 13 25.406 0.000 . 1 . . . . . 5 L CD1 . 50331 1 48 . 1 . 1 5 5 LEU CD2 C 13 23.354 0.000 . 1 . . . . . 5 L CD2 . 50331 1 49 . 1 . 1 5 5 LEU N N 15 122.992 0.000 . 1 . . . . . 5 L N . 50331 1 50 . 1 . 1 6 6 ARG H H 1 7.968 0.002 . 1 . . . . . 6 R HN . 50331 1 51 . 1 . 1 6 6 ARG HA H 1 4.925 0.003 . 1 . . . . . 6 R HA . 50331 1 52 . 1 . 1 6 6 ARG HB2 H 1 1.975 0.000 . 1 . . . . . 6 R HB2 . 50331 1 53 . 1 . 1 6 6 ARG HB3 H 1 1.718 0.000 . 1 . . . . . 6 R HB3 . 50331 1 54 . 1 . 1 6 6 ARG HG2 H 1 1.433 0.000 . 1 . . . . . 6 R HG2 . 50331 1 55 . 1 . 1 6 6 ARG HG3 H 1 1.433 0.000 . 1 . . . . . 6 R HG3 . 50331 1 56 . 1 . 1 6 6 ARG HD2 H 1 3.092 0.000 . 1 . . . . . 6 R HD2 . 50331 1 57 . 1 . 1 6 6 ARG HD3 H 1 3.092 0.000 . 1 . . . . . 6 R HD3 . 50331 1 58 . 1 . 1 6 6 ARG HE H 1 7.482 0.015 . 1 . . . . . 6 R HE . 50331 1 59 . 1 . 1 6 6 ARG CA C 13 54.781 0.002 . 1 . . . . . 6 R CA . 50331 1 60 . 1 . 1 6 6 ARG CB C 13 31.780 0.000 . 1 . . . . . 6 R CB . 50331 1 61 . 1 . 1 6 6 ARG CG C 13 26.497 0.000 . 1 . . . . . 6 R CG . 50331 1 62 . 1 . 1 6 6 ARG CD C 13 43.741 0.000 . 1 . . . . . 6 R CD . 50331 1 63 . 1 . 1 6 6 ARG N N 15 119.970 0.000 . 1 . . . . . 6 R N . 50331 1 64 . 1 . 1 7 7 CYS H H 1 8.155 0.000 . 1 . . . . . 7 C HN . 50331 1 65 . 1 . 1 7 7 CYS HA H 1 4.602 0.006 . 1 . . . . . 7 C HA . 50331 1 66 . 1 . 1 7 7 CYS HB2 H 1 3.905 0.000 . 1 . . . . . 7 C HB2 . 50331 1 67 . 1 . 1 7 7 CYS HB3 H 1 2.596 0.000 . 1 . . . . . 7 C HB3 . 50331 1 68 . 1 . 1 7 7 CYS CA C 13 56.311 0.002 . 1 . . . . . 7 C CA . 50331 1 69 . 1 . 1 7 7 CYS CB C 13 39.376 0.000 . 1 . . . . . 7 C CB . 50331 1 70 . 1 . 1 7 7 CYS N N 15 118.487 0.000 . 1 . . . . . 7 C N . 50331 1 71 . 1 . 1 8 8 GLN H H 1 11.995 0.000 . 1 . . . . . 8 Q HN . 50331 1 72 . 1 . 1 8 8 GLN HA H 1 4.165 0.004 . 1 . . . . . 8 Q HA . 50331 1 73 . 1 . 1 8 8 GLN HB2 H 1 2.140 0.000 . 1 . . . . . 8 Q HB2 . 50331 1 74 . 1 . 1 8 8 GLN HB3 H 1 2.068 0.000 . 1 . . . . . 8 Q HB3 . 50331 1 75 . 1 . 1 8 8 GLN HG2 H 1 2.286 0.000 . 1 . . . . . 8 Q HG2 . 50331 1 76 . 1 . 1 8 8 GLN HG3 H 1 2.286 0.000 . 1 . . . . . 8 Q HG3 . 50331 1 77 . 1 . 1 8 8 GLN CA C 13 57.271 0.002 . 1 . . . . . 8 Q CA . 50331 1 78 . 1 . 1 8 8 GLN CB C 13 30.339 0.000 . 1 . . . . . 8 Q CB . 50331 1 79 . 1 . 1 8 8 GLN CG C 13 34.792 0.000 . 1 . . . . . 8 Q CG . 50331 1 80 . 1 . 1 8 8 GLN N N 15 127.096 0.000 . 1 . . . . . 8 Q N . 50331 1 81 . 1 . 1 9 9 CYS H H 1 9.525 0.002 . 1 . . . . . 9 C HN . 50331 1 82 . 1 . 1 9 9 CYS HA H 1 4.636 0.018 . 1 . . . . . 9 C HA . 50331 1 83 . 1 . 1 9 9 CYS HB2 H 1 3.204 0.000 . 1 . . . . . 9 C HB2 . 50331 1 84 . 1 . 1 9 9 CYS HB3 H 1 2.636 0.000 . 1 . . . . . 9 C HB3 . 50331 1 85 . 1 . 1 9 9 CYS CA C 13 55.199 0.518 . 1 . . . . . 9 C CA . 50331 1 86 . 1 . 1 9 9 CYS CB C 13 43.305 0.000 . 1 . . . . . 9 C CB . 50331 1 87 . 1 . 1 9 9 CYS N N 15 120.750 0.000 . 1 . . . . . 9 C N . 50331 1 88 . 1 . 1 10 10 ILE H H 1 8.758 0.003 . 1 . . . . . 10 I HN . 50331 1 89 . 1 . 1 10 10 ILE HA H 1 4.010 0.007 . 1 . . . . . 10 I HA . 50331 1 90 . 1 . 1 10 10 ILE HB H 1 1.843 0.000 . 1 . . . . . 10 I HB . 50331 1 91 . 1 . 1 10 10 ILE HG12 H 1 1.394 0.000 . 1 . . . . . 10 I HG12 . 50331 1 92 . 1 . 1 10 10 ILE HG13 H 1 1.149 0.000 . 1 . . . . . 10 I HG13 . 50331 1 93 . 1 . 1 10 10 ILE HG21 H 1 0.845 0.000 . 1 . . . . . 10 I HG21 . 50331 1 94 . 1 . 1 10 10 ILE HG22 H 1 0.845 0.000 . 1 . . . . . 10 I HG22 . 50331 1 95 . 1 . 1 10 10 ILE HG23 H 1 0.845 0.000 . 1 . . . . . 10 I HG23 . 50331 1 96 . 1 . 1 10 10 ILE HD11 H 1 0.779 0.000 . 1 . . . . . 10 I HD11 . 50331 1 97 . 1 . 1 10 10 ILE HD12 H 1 0.779 0.000 . 1 . . . . . 10 I HD12 . 50331 1 98 . 1 . 1 10 10 ILE HD13 H 1 0.779 0.000 . 1 . . . . . 10 I HD13 . 50331 1 99 . 1 . 1 10 10 ILE CA C 13 62.426 0.000 . 1 . . . . . 10 I CA . 50331 1 100 . 1 . 1 10 10 ILE CB C 13 38.153 0.000 . 1 . . . . . 10 I CB . 50331 1 101 . 1 . 1 10 10 ILE CG1 C 13 27.894 0.000 . 1 . . . . . 10 I CG1 . 50331 1 102 . 1 . 1 10 10 ILE CG2 C 13 17.985 0.000 . 1 . . . . . 10 I CG2 . 50331 1 103 . 1 . 1 10 10 ILE CD1 C 13 12.964 0.000 . 1 . . . . . 10 I CD1 . 50331 1 104 . 1 . 1 10 10 ILE N N 15 124.254 0.000 . 1 . . . . . 10 I N . 50331 1 105 . 1 . 1 11 11 LYS H H 1 7.718 0.002 . 1 . . . . . 11 K HN . 50331 1 106 . 1 . 1 11 11 LYS HA H 1 4.564 0.016 . 1 . . . . . 11 K HA . 50331 1 107 . 1 . 1 11 11 LYS HB2 H 1 2.028 0.000 . 1 . . . . . 11 K HB2 . 50331 1 108 . 1 . 1 11 11 LYS HB3 H 1 2.028 0.000 . 1 . . . . . 11 K HB3 . 50331 1 109 . 1 . 1 11 11 LYS HG2 H 1 1.209 0.000 . 1 . . . . . 11 K HG2 . 50331 1 110 . 1 . 1 11 11 LYS HG3 H 1 1.209 0.000 . 1 . . . . . 11 K HG3 . 50331 1 111 . 1 . 1 11 11 LYS HD2 H 1 1.671 0.000 . 1 . . . . . 11 K HD2 . 50331 1 112 . 1 . 1 11 11 LYS HD3 H 1 1.671 0.000 . 1 . . . . . 11 K HD3 . 50331 1 113 . 1 . 1 11 11 LYS HE2 H 1 2.722 0.000 . 1 . . . . . 11 K HE2 . 50331 1 114 . 1 . 1 11 11 LYS HE3 H 1 2.722 0.000 . 1 . . . . . 11 K HE3 . 50331 1 115 . 1 . 1 11 11 LYS CA C 13 55.133 0.090 . 1 . . . . . 11 K CA . 50331 1 116 . 1 . 1 11 11 LYS CB C 13 35.083 0.000 . 1 . . . . . 11 K CB . 50331 1 117 . 1 . 1 11 11 LYS CG C 13 24.645 0.000 . 1 . . . . . 11 K CG . 50331 1 118 . 1 . 1 11 11 LYS CD C 13 29.574 0.000 . 1 . . . . . 11 K CD . 50331 1 119 . 1 . 1 11 11 LYS CE C 13 42.288 0.000 . 1 . . . . . 11 K CE . 50331 1 120 . 1 . 1 11 11 LYS N N 15 118.750 0.000 . 1 . . . . . 11 K N . 50331 1 121 . 1 . 1 12 12 THR H H 1 8.291 0.002 . 1 . . . . . 12 T HN . 50331 1 122 . 1 . 1 12 12 THR HA H 1 4.645 0.000 . 1 . . . . . 12 T HA . 50331 1 123 . 1 . 1 12 12 THR HB H 1 3.705 0.004 . 1 . . . . . 12 T HB . 50331 1 124 . 1 . 1 12 12 THR HG21 H 1 1.017 0.000 . 1 . . . . . 12 T HG21 . 50331 1 125 . 1 . 1 12 12 THR HG22 H 1 1.017 0.000 . 1 . . . . . 12 T HG22 . 50331 1 126 . 1 . 1 12 12 THR HG23 H 1 1.017 0.000 . 1 . . . . . 12 T HG23 . 50331 1 127 . 1 . 1 12 12 THR CA C 13 71.157 0.000 . 1 . . . . . 12 T CA . 50331 1 128 . 1 . 1 12 12 THR CB C 13 72.171 0.019 . 1 . . . . . 12 T CB . 50331 1 129 . 1 . 1 12 12 THR CG2 C 13 22.132 0.000 . 1 . . . . . 12 T CG2 . 50331 1 130 . 1 . 1 12 12 THR N N 15 111.435 0.005 . 1 . . . . . 12 T N . 50331 1 131 . 1 . 1 13 13 TYR H H 1 9.003 0.000 . 1 . . . . . 13 Y HN . 50331 1 132 . 1 . 1 13 13 TYR HA H 1 4.562 0.003 . 1 . . . . . 13 Y HA . 50331 1 133 . 1 . 1 13 13 TYR HB2 H 1 3.145 0.000 . 1 . . . . . 13 Y HB2 . 50331 1 134 . 1 . 1 13 13 TYR HB3 H 1 2.795 0.000 . 1 . . . . . 13 Y HB3 . 50331 1 135 . 1 . 1 13 13 TYR CA C 13 59.712 0.004 . 1 . . . . . 13 Y CA . 50331 1 136 . 1 . 1 13 13 TYR CB C 13 40.947 0.000 . 1 . . . . . 13 Y CB . 50331 1 137 . 1 . 1 13 13 TYR N N 15 123.900 0.000 . 1 . . . . . 13 Y N . 50331 1 138 . 1 . 1 14 14 SER H H 1 8.648 0.000 . 1 . . . . . 14 S HN . 50331 1 139 . 1 . 1 14 14 SER HA H 1 4.766 0.000 . 1 . . . . . 14 S HA . 50331 1 140 . 1 . 1 14 14 SER HB2 H 1 3.983 0.032 . 1 . . . . . 14 S HB2 . 50331 1 141 . 1 . 1 14 14 SER HB3 H 1 3.983 0.032 . 1 . . . . . 14 S HB3 . 50331 1 142 . 1 . 1 14 14 SER CA C 13 59.283 0.000 . 1 . . . . . 14 S CA . 50331 1 143 . 1 . 1 14 14 SER CB C 13 65.555 0.021 . 1 . . . . . 14 S CB . 50331 1 144 . 1 . 1 14 14 SER N N 15 118.000 0.000 . 1 . . . . . 14 S N . 50331 1 145 . 1 . 1 15 15 LYS H H 1 7.002 0.003 . 1 . . . . . 15 K HN . 50331 1 146 . 1 . 1 15 15 LYS HA H 1 4.508 0.004 . 1 . . . . . 15 K HA . 50331 1 147 . 1 . 1 15 15 LYS HB2 H 1 1.730 0.002 . 1 . . . . . 15 K HB2 . 50331 1 148 . 1 . 1 15 15 LYS HB3 H 1 1.730 0.002 . 1 . . . . . 15 K HB3 . 50331 1 149 . 1 . 1 15 15 LYS HG2 H 1 1.348 0.005 . 1 . . . . . 15 K HG2 . 50331 1 150 . 1 . 1 15 15 LYS HG3 H 1 1.348 0.005 . 1 . . . . . 15 K HG3 . 50331 1 151 . 1 . 1 15 15 LYS HD2 H 1 1.627 0.009 . 1 . . . . . 15 K HD2 . 50331 1 152 . 1 . 1 15 15 LYS HD3 H 1 1.627 0.009 . 1 . . . . . 15 K HD3 . 50331 1 153 . 1 . 1 15 15 LYS HE2 H 1 2.990 0.013 . 1 . . . . . 15 K HE2 . 50331 1 154 . 1 . 1 15 15 LYS HE3 H 1 2.990 0.013 . 1 . . . . . 15 K HE3 . 50331 1 155 . 1 . 1 15 15 LYS CA C 13 53.800 0.000 . 1 . . . . . 15 K CA . 50331 1 156 . 1 . 1 15 15 LYS CB C 13 32.300 0.000 . 1 . . . . . 15 K CB . 50331 1 157 . 1 . 1 15 15 LYS CG C 13 24.100 0.000 . 1 . . . . . 15 K CG . 50331 1 158 . 1 . 1 15 15 LYS CD C 13 28.600 0.000 . 1 . . . . . 15 K CD . 50331 1 159 . 1 . 1 15 15 LYS CE C 13 41.300 0.000 . 1 . . . . . 15 K CE . 50331 1 160 . 1 . 1 15 15 LYS N N 15 127.200 0.000 . 1 . . . . . 15 K N . 50331 1 161 . 1 . 1 16 16 PRO HA H 1 4.753 0.011 . 1 . . . . . 16 P HA . 50331 1 162 . 1 . 1 16 16 PRO HB2 H 1 0.997 0.000 . 1 . . . . . 16 P HB2 . 50331 1 163 . 1 . 1 16 16 PRO HB3 H 1 0.997 0.000 . 1 . . . . . 16 P HB3 . 50331 1 164 . 1 . 1 16 16 PRO HG2 H 1 1.348 0.000 . 1 . . . . . 16 P HG2 . 50331 1 165 . 1 . 1 16 16 PRO HG3 H 1 0.680 0.000 . 1 . . . . . 16 P HG3 . 50331 1 166 . 1 . 1 16 16 PRO HD2 H 1 1.460 0.000 . 1 . . . . . 16 P HD2 . 50331 1 167 . 1 . 1 16 16 PRO HD3 H 1 1.460 0.000 . 1 . . . . . 16 P HD3 . 50331 1 168 . 1 . 1 16 16 PRO CA C 13 61.640 0.000 . 1 . . . . . 16 P CA . 50331 1 169 . 1 . 1 16 16 PRO CB C 13 31.780 0.000 . 1 . . . . . 16 P CB . 50331 1 170 . 1 . 1 16 16 PRO CG C 13 26.847 0.000 . 1 . . . . . 16 P CG . 50331 1 171 . 1 . 1 16 16 PRO CD C 13 50.202 0.000 . 1 . . . . . 16 P CD . 50331 1 172 . 1 . 1 17 17 PHE H H 1 5.581 0.000 . 1 . . . . . 17 F HN . 50331 1 173 . 1 . 1 17 17 PHE HA H 1 4.422 0.011 . 1 . . . . . 17 F HA . 50331 1 174 . 1 . 1 17 17 PHE HB2 H 1 2.854 0.000 . 1 . . . . . 17 F HB2 . 50331 1 175 . 1 . 1 17 17 PHE HB3 H 1 2.814 0.000 . 1 . . . . . 17 F HB3 . 50331 1 176 . 1 . 1 17 17 PHE CA C 13 55.701 0.001 . 1 . . . . . 17 F CA . 50331 1 177 . 1 . 1 17 17 PHE CB C 13 40.773 0.000 . 1 . . . . . 17 F CB . 50331 1 178 . 1 . 1 17 17 PHE N N 15 114.000 0.000 . 1 . . . . . 17 F N . 50331 1 179 . 1 . 1 18 18 HIS H H 1 8.579 0.003 . 1 . . . . . 18 H HN . 50331 1 180 . 1 . 1 18 18 HIS HA H 1 4.422 0.011 . 1 . . . . . 18 H HA . 50331 1 181 . 1 . 1 18 18 HIS HB2 H 1 2.844 0.002 . 1 . . . . . 18 H HB2 . 50331 1 182 . 1 . 1 18 18 HIS HB3 H 1 2.808 0.000 . 1 . . . . . 18 H HB3 . 50331 1 183 . 1 . 1 18 18 HIS HD2 H 1 7.240 0.000 . 1 . . . . . 18 H HD2 . 50331 1 184 . 1 . 1 18 18 HIS HE2 H 1 7.800 0.000 . 1 . . . . . 18 H HE2 . 50331 1 185 . 1 . 1 18 18 HIS CA C 13 54.800 0.000 . 1 . . . . . 18 H CA . 50331 1 186 . 1 . 1 18 18 HIS CB C 13 40.900 0.000 . 1 . . . . . 18 H CB . 50331 1 187 . 1 . 1 18 18 HIS N N 15 120.500 0.000 . 1 . . . . . 18 H N . 50331 1 188 . 1 . 1 19 19 PRO HA H 1 4.210 0.014 . 1 . . . . . 19 P HA . 50331 1 189 . 1 . 1 19 19 PRO HB2 H 1 1.275 0.000 . 1 . . . . . 19 P HB2 . 50331 1 190 . 1 . 1 19 19 PRO HB3 H 1 1.275 0.000 . 1 . . . . . 19 P HB3 . 50331 1 191 . 1 . 1 19 19 PRO HG2 H 1 1.579 0.000 . 1 . . . . . 19 P HG2 . 50331 1 192 . 1 . 1 19 19 PRO HG3 H 1 0.997 0.000 . 1 . . . . . 19 P HG3 . 50331 1 193 . 1 . 1 19 19 PRO HD2 H 1 1.876 0.000 . 1 . . . . . 19 P HD2 . 50331 1 194 . 1 . 1 19 19 PRO HD3 H 1 1.876 0.000 . 1 . . . . . 19 P HD3 . 50331 1 195 . 1 . 1 19 19 PRO CA C 13 64.402 0.220 . 1 . . . . . 19 P CA . 50331 1 196 . 1 . 1 19 19 PRO CB C 13 31.954 0.000 . 1 . . . . . 19 P CB . 50331 1 197 . 1 . 1 19 19 PRO CG C 13 27.458 0.000 . 1 . . . . . 19 P CG . 50331 1 198 . 1 . 1 19 19 PRO CD C 13 51.032 0.000 . 1 . . . . . 19 P CD . 50331 1 199 . 1 . 1 20 20 LYS H H 1 11.293 0.000 . 1 . . . . . 20 K HN . 50331 1 200 . 1 . 1 20 20 LYS HA H 1 4.188 0.005 . 1 . . . . . 20 K HA . 50331 1 201 . 1 . 1 20 20 LYS HB2 H 1 1.625 0.000 . 1 . . . . . 20 K HB2 . 50331 1 202 . 1 . 1 20 20 LYS HB3 H 1 1.473 0.000 . 1 . . . . . 20 K HB3 . 50331 1 203 . 1 . 1 20 20 LYS HG2 H 1 0.555 0.000 . 1 . . . . . 20 K HG2 . 50331 1 204 . 1 . 1 20 20 LYS HG3 H 1 -0.093 0.000 . 1 . . . . . 20 K HG3 . 50331 1 205 . 1 . 1 20 20 LYS HD2 H 1 0.859 0.000 . 1 . . . . . 20 K HD2 . 50331 1 206 . 1 . 1 20 20 LYS HD3 H 1 0.859 0.000 . 1 . . . . . 20 K HD3 . 50331 1 207 . 1 . 1 20 20 LYS HE2 H 1 2.359 0.000 . 1 . . . . . 20 K HE2 . 50331 1 208 . 1 . 1 20 20 LYS HE3 H 1 2.359 0.000 . 1 . . . . . 20 K HE3 . 50331 1 209 . 1 . 1 20 20 LYS CA C 13 58.574 0.014 . 1 . . . . . 20 K CA . 50331 1 210 . 1 . 1 20 20 LYS CB C 13 30.339 0.000 . 1 . . . . . 20 K CB . 50331 1 211 . 1 . 1 20 20 LYS CG C 13 23.573 0.000 . 1 . . . . . 20 K CG . 50331 1 212 . 1 . 1 20 20 LYS CD C 13 29.160 0.000 . 1 . . . . . 20 K CD . 50331 1 213 . 1 . 1 20 20 LYS CE C 13 42.126 0.000 . 1 . . . . . 20 K CE . 50331 1 214 . 1 . 1 20 20 LYS N N 15 124.057 0.000 . 1 . . . . . 20 K N . 50331 1 215 . 1 . 1 21 21 PHE H H 1 7.820 0.002 . 1 . . . . . 21 F HN . 50331 1 216 . 1 . 1 21 21 PHE HA H 1 4.554 0.004 . 1 . . . . . 21 F HA . 50331 1 217 . 1 . 1 21 21 PHE HB2 H 1 3.548 0.000 . 1 . . . . . 21 F HB2 . 50331 1 218 . 1 . 1 21 21 PHE HB3 H 1 2.867 0.000 . 1 . . . . . 21 F HB3 . 50331 1 219 . 1 . 1 21 21 PHE CA C 13 60.307 0.013 . 1 . . . . . 21 F CA . 50331 1 220 . 1 . 1 21 21 PHE CB C 13 39.856 0.000 . 1 . . . . . 21 F CB . 50331 1 221 . 1 . 1 21 21 PHE N N 15 117.520 0.000 . 1 . . . . . 21 F N . 50331 1 222 . 1 . 1 22 22 ILE H H 1 8.101 0.000 . 1 . . . . . 22 I HN . 50331 1 223 . 1 . 1 22 22 ILE HA H 1 3.855 0.005 . 1 . . . . . 22 I HA . 50331 1 224 . 1 . 1 22 22 ILE HB H 1 2.121 0.000 . 1 . . . . . 22 I HB . 50331 1 225 . 1 . 1 22 22 ILE HG12 H 1 0.766 0.000 . 1 . . . . . 22 I HG12 . 50331 1 226 . 1 . 1 22 22 ILE HG13 H 1 0.429 0.000 . 1 . . . . . 22 I HG13 . 50331 1 227 . 1 . 1 22 22 ILE HG21 H 1 -0.049 0.000 . 1 . . . . . 22 I HG21 . 50331 1 228 . 1 . 1 22 22 ILE HG22 H 1 -0.049 0.000 . 1 . . . . . 22 I HG22 . 50331 1 229 . 1 . 1 22 22 ILE HG23 H 1 -0.049 0.000 . 1 . . . . . 22 I HG23 . 50331 1 230 . 1 . 1 22 22 ILE HD11 H 1 0.866 0.000 . 1 . . . . . 22 I HD11 . 50331 1 231 . 1 . 1 22 22 ILE HD12 H 1 0.866 0.000 . 1 . . . . . 22 I HD12 . 50331 1 232 . 1 . 1 22 22 ILE HD13 H 1 0.866 0.000 . 1 . . . . . 22 I HD13 . 50331 1 233 . 1 . 1 22 22 ILE CA C 13 63.321 0.001 . 1 . . . . . 22 I CA . 50331 1 234 . 1 . 1 22 22 ILE CB C 13 29.029 0.000 . 1 . . . . . 22 I CB . 50331 1 235 . 1 . 1 22 22 ILE CG1 C 13 18.072 0.000 . 1 . . . . . 22 I CG1 . 50331 1 236 . 1 . 1 22 22 ILE CD1 C 13 14.230 0.000 . 1 . . . . . 22 I CD1 . 50331 1 237 . 1 . 1 22 22 ILE N N 15 119.608 0.000 . 1 . . . . . 22 I N . 50331 1 238 . 1 . 1 23 23 LYS H H 1 9.190 0.002 . 1 . . . . . 23 K HN . 50331 1 239 . 1 . 1 23 23 LYS HA H 1 4.554 0.026 . 1 . . . . . 23 K HA . 50331 1 240 . 1 . 1 23 23 LYS HB2 H 1 1.790 0.000 . 1 . . . . . 23 K HB2 . 50331 1 241 . 1 . 1 23 23 LYS HB3 H 1 1.466 0.000 . 1 . . . . . 23 K HB3 . 50331 1 242 . 1 . 1 23 23 LYS HG2 H 1 1.209 0.000 . 1 . . . . . 23 K HG2 . 50331 1 243 . 1 . 1 23 23 LYS HG3 H 1 1.209 0.000 . 1 . . . . . 23 K HG3 . 50331 1 244 . 1 . 1 23 23 LYS HD2 H 1 1.645 0.000 . 1 . . . . . 23 K HD2 . 50331 1 245 . 1 . 1 23 23 LYS HD3 H 1 1.645 0.000 . 1 . . . . . 23 K HD3 . 50331 1 246 . 1 . 1 23 23 LYS HE2 H 1 3.060 0.000 . 1 . . . . . 23 K HE2 . 50331 1 247 . 1 . 1 23 23 LYS HE3 H 1 2.960 0.000 . 1 . . . . . 23 K HE3 . 50331 1 248 . 1 . 1 23 23 LYS CA C 13 55.741 0.002 . 1 . . . . . 23 K CA . 50331 1 249 . 1 . 1 23 23 LYS CB C 13 33.919 0.000 . 1 . . . . . 23 K CB . 50331 1 250 . 1 . 1 23 23 LYS CG C 13 24.489 0.000 . 1 . . . . . 23 K CG . 50331 1 251 . 1 . 1 23 23 LYS CD C 13 28.855 0.000 . 1 . . . . . 23 K CD . 50331 1 252 . 1 . 1 23 23 LYS CE C 13 22.662 0.464 . 1 . . . . . 23 K CE . 50331 1 253 . 1 . 1 23 23 LYS N N 15 127.056 0.017 . 1 . . . . . 23 K N . 50331 1 254 . 1 . 1 24 24 GLU H H 1 7.701 0.006 . 1 . . . . . 24 E HN . 50331 1 255 . 1 . 1 24 24 GLU HA H 1 5.484 0.026 . 1 . . . . . 24 E HA . 50331 1 256 . 1 . 1 24 24 GLU HB2 H 1 2.110 0.000 . 1 . . . . . 24 E HB2 . 50331 1 257 . 1 . 1 24 24 GLU HB3 H 1 1.980 0.000 . 1 . . . . . 24 E HB3 . 50331 1 258 . 1 . 1 24 24 GLU HG2 H 1 2.316 0.000 . 1 . . . . . 24 E HG2 . 50331 1 259 . 1 . 1 24 24 GLU HG3 H 1 2.316 0.000 . 1 . . . . . 24 E HG3 . 50331 1 260 . 1 . 1 24 24 GLU CA C 13 54.961 0.000 . 1 . . . . . 24 E CA . 50331 1 261 . 1 . 1 24 24 GLU CB C 13 36.451 0.000 . 1 . . . . . 24 E CB . 50331 1 262 . 1 . 1 24 24 GLU CG C 13 33.963 0.000 . 1 . . . . . 24 E CG . 50331 1 263 . 1 . 1 24 24 GLU N N 15 115.936 0.000 . 1 . . . . . 24 E N . 50331 1 264 . 1 . 1 25 25 LEU H H 1 8.397 0.002 . 1 . . . . . 25 L HN . 50331 1 265 . 1 . 1 25 25 LEU HA H 1 4.748 0.000 . 1 . . . . . 25 L HA . 50331 1 266 . 1 . 1 25 25 LEU HB2 H 1 1.880 0.031 . 1 . . . . . 25 L HB2 . 50331 1 267 . 1 . 1 25 25 LEU HB3 H 1 1.300 0.031 . 1 . . . . . 25 L HB3 . 50331 1 268 . 1 . 1 25 25 LEU HG H 1 1.481 0.000 . 1 . . . . . 25 L HG . 50331 1 269 . 1 . 1 25 25 LEU HD11 H 1 0.905 0.000 . 1 . . . . . 25 L HD11 . 50331 1 270 . 1 . 1 25 25 LEU HD12 H 1 0.905 0.000 . 1 . . . . . 25 L HD12 . 50331 1 271 . 1 . 1 25 25 LEU HD13 H 1 0.905 0.000 . 1 . . . . . 25 L HD13 . 50331 1 272 . 1 . 1 25 25 LEU HD21 H 1 0.381 0.000 . 1 . . . . . 25 L HD21 . 50331 1 273 . 1 . 1 25 25 LEU HD22 H 1 0.381 0.000 . 1 . . . . . 25 L HD22 . 50331 1 274 . 1 . 1 25 25 LEU HD23 H 1 0.381 0.000 . 1 . . . . . 25 L HD23 . 50331 1 275 . 1 . 1 25 25 LEU CA C 13 54.917 0.000 . 1 . . . . . 25 L CA . 50331 1 276 . 1 . 1 25 25 LEU CB C 13 45.809 0.182 . 1 . . . . . 25 L CB . 50331 1 277 . 1 . 1 25 25 LEU CD1 C 13 27.371 0.000 . 1 . . . . . 25 L CD1 . 50331 1 278 . 1 . 1 25 25 LEU CD2 C 13 26.410 0.000 . 1 . . . . . 25 L CD2 . 50331 1 279 . 1 . 1 25 25 LEU N N 15 124.167 0.000 . 1 . . . . . 25 L N . 50331 1 280 . 1 . 1 26 26 ARG H H 1 8.896 0.003 . 1 . . . . . 26 R HN . 50331 1 281 . 1 . 1 26 26 ARG HA H 1 4.632 0.015 . 1 . . . . . 26 R HA . 50331 1 282 . 1 . 1 26 26 ARG HB2 H 1 1.671 0.000 . 1 . . . . . 26 R HB2 . 50331 1 283 . 1 . 1 26 26 ARG HB3 H 1 1.566 0.000 . 1 . . . . . 26 R HB3 . 50331 1 284 . 1 . 1 26 26 ARG HG2 H 1 2.008 0.000 . 1 . . . . . 26 R HG2 . 50331 1 285 . 1 . 1 26 26 ARG HG3 H 1 2.008 0.000 . 1 . . . . . 26 R HG3 . 50331 1 286 . 1 . 1 26 26 ARG HD2 H 1 3.052 0.000 . 1 . . . . . 26 R HD2 . 50331 1 287 . 1 . 1 26 26 ARG HD3 H 1 3.052 0.000 . 1 . . . . . 26 R HD3 . 50331 1 288 . 1 . 1 26 26 ARG HE H 1 7.282 0.015 . 1 . . . . . 26 R HE . 50331 1 289 . 1 . 1 26 26 ARG CA C 13 54.421 0.046 . 1 . . . . . 26 R CA . 50331 1 290 . 1 . 1 26 26 ARG CB C 13 33.351 0.000 . 1 . . . . . 26 R CB . 50331 1 291 . 1 . 1 26 26 ARG CG C 13 27.240 0.000 . 1 . . . . . 26 R CG . 50331 1 292 . 1 . 1 26 26 ARG CD C 13 44.047 0.000 . 1 . . . . . 26 R CD . 50331 1 293 . 1 . 1 26 26 ARG N N 15 125.152 0.000 . 1 . . . . . 26 R N . 50331 1 294 . 1 . 1 27 27 VAL H H 1 8.449 0.003 . 1 . . . . . 27 V HN . 50331 1 295 . 1 . 1 27 27 VAL HA H 1 4.587 0.007 . 1 . . . . . 27 V HA . 50331 1 296 . 1 . 1 27 27 VAL HB H 1 1.850 0.000 . 1 . . . . . 27 V HB . 50331 1 297 . 1 . 1 27 27 VAL HG11 H 1 0.773 0.000 . 1 . . . . . 27 V HG11 . 50331 1 298 . 1 . 1 27 27 VAL HG12 H 1 0.773 0.000 . 1 . . . . . 27 V HG12 . 50331 1 299 . 1 . 1 27 27 VAL HG13 H 1 0.773 0.000 . 1 . . . . . 27 V HG13 . 50331 1 300 . 1 . 1 27 27 VAL HG21 H 1 0.667 0.000 . 1 . . . . . 27 V HG21 . 50331 1 301 . 1 . 1 27 27 VAL HG22 H 1 0.667 0.000 . 1 . . . . . 27 V HG22 . 50331 1 302 . 1 . 1 27 27 VAL HG23 H 1 0.667 0.000 . 1 . . . . . 27 V HG23 . 50331 1 303 . 1 . 1 27 27 VAL CA C 13 61.333 0.066 . 1 . . . . . 27 V CA . 50331 1 304 . 1 . 1 27 27 VAL CB C 13 34.093 0.000 . 1 . . . . . 27 V CB . 50331 1 305 . 1 . 1 27 27 VAL CG1 C 13 22.088 0.000 . 1 . . . . . 27 V CG1 . 50331 1 306 . 1 . 1 27 27 VAL CG2 C 13 21.041 0.000 . 1 . . . . . 27 V CG2 . 50331 1 307 . 1 . 1 27 27 VAL N N 15 122.756 0.000 . 1 . . . . . 27 V N . 50331 1 308 . 1 . 1 28 28 ILE H H 1 9.591 0.002 . 1 . . . . . 28 I HN . 50331 1 309 . 1 . 1 28 28 ILE HA H 1 4.297 0.005 . 1 . . . . . 28 I HA . 50331 1 310 . 1 . 1 28 28 ILE HB H 1 1.975 0.000 . 1 . . . . . 28 I HB . 50331 1 311 . 1 . 1 28 28 ILE HG12 H 1 1.308 0.000 . 1 . . . . . 28 I HG12 . 50331 1 312 . 1 . 1 28 28 ILE HG13 H 1 1.308 0.000 . 1 . . . . . 28 I HG13 . 50331 1 313 . 1 . 1 28 28 ILE HG21 H 1 0.945 0.000 . 1 . . . . . 28 I HG21 . 50331 1 314 . 1 . 1 28 28 ILE HG22 H 1 0.945 0.000 . 1 . . . . . 28 I HG22 . 50331 1 315 . 1 . 1 28 28 ILE HG23 H 1 0.945 0.000 . 1 . . . . . 28 I HG23 . 50331 1 316 . 1 . 1 28 28 ILE HD11 H 1 0.753 0.000 . 1 . . . . . 28 I HD11 . 50331 1 317 . 1 . 1 28 28 ILE HD12 H 1 0.753 0.000 . 1 . . . . . 28 I HD12 . 50331 1 318 . 1 . 1 28 28 ILE HD13 H 1 0.753 0.000 . 1 . . . . . 28 I HD13 . 50331 1 319 . 1 . 1 28 28 ILE CA C 13 60.240 0.001 . 1 . . . . . 28 I CA . 50331 1 320 . 1 . 1 28 28 ILE CB C 13 37.673 0.000 . 1 . . . . . 28 I CB . 50331 1 321 . 1 . 1 28 28 ILE CG1 C 13 27.371 0.000 . 1 . . . . . 28 I CG1 . 50331 1 322 . 1 . 1 28 28 ILE CG2 C 13 19.032 0.000 . 1 . . . . . 28 I CG2 . 50331 1 323 . 1 . 1 28 28 ILE CD1 C 13 14.274 0.000 . 1 . . . . . 28 I CD1 . 50331 1 324 . 1 . 1 28 28 ILE N N 15 129.955 0.000 . 1 . . . . . 28 I N . 50331 1 325 . 1 . 1 29 29 GLU H H 1 8.895 0.002 . 1 . . . . . 29 E HN . 50331 1 326 . 1 . 1 29 29 GLU HA H 1 4.278 0.002 . 1 . . . . . 29 E HA . 50331 1 327 . 1 . 1 29 29 GLU HB2 H 1 2.339 0.000 . 1 . . . . . 29 E HB2 . 50331 1 328 . 1 . 1 29 29 GLU HB3 H 1 1.929 0.000 . 1 . . . . . 29 E HB3 . 50331 1 329 . 1 . 1 29 29 GLU HG2 H 1 2.880 0.000 . 1 . . . . . 29 E HG2 . 50331 1 330 . 1 . 1 29 29 GLU HG3 H 1 2.880 0.000 . 1 . . . . . 29 E HG3 . 50331 1 331 . 1 . 1 29 29 GLU CA C 13 57.531 0.019 . 1 . . . . . 29 E CA . 50331 1 332 . 1 . 1 29 29 GLU CB C 13 30.688 0.000 . 1 . . . . . 29 E CB . 50331 1 333 . 1 . 1 29 29 GLU CG C 13 36.407 0.000 . 1 . . . . . 29 E CG . 50331 1 334 . 1 . 1 29 29 GLU N N 15 129.413 0.000 . 1 . . . . . 29 E N . 50331 1 335 . 1 . 1 30 30 SER H H 1 8.101 0.003 . 1 . . . . . 30 S HN . 50331 1 336 . 1 . 1 30 30 SER HA H 1 4.137 0.000 . 1 . . . . . 30 S HA . 50331 1 337 . 1 . 1 30 30 SER HB2 H 1 3.812 0.000 . 1 . . . . . 30 S HB2 . 50331 1 338 . 1 . 1 30 30 SER HB3 H 1 3.482 0.000 . 1 . . . . . 30 S HB3 . 50331 1 339 . 1 . 1 30 30 SER CA C 13 58.112 0.030 . 1 . . . . . 30 S CA . 50331 1 340 . 1 . 1 30 30 SER CB C 13 64.521 0.000 . 1 . . . . . 30 S CB . 50331 1 341 . 1 . 1 30 30 SER N N 15 117.791 0.000 . 1 . . . . . 30 S N . 50331 1 342 . 1 . 1 31 31 GLY H H 1 8.002 0.003 . 1 . . . . . 31 G HN . 50331 1 343 . 1 . 1 31 31 GLY HA2 H 1 4.324 0.003 . 1 . . . . . 31 G HA2 . 50331 1 344 . 1 . 1 31 31 GLY HA3 H 1 3.462 0.000 . 1 . . . . . 31 G HA3 . 50331 1 345 . 1 . 1 31 31 GLY CA C 13 45.700 0.000 . 1 . . . . . 31 G CA . 50331 1 346 . 1 . 1 31 31 GLY N N 15 108.452 0.000 . 1 . . . . . 31 G N . 50331 1 347 . 1 . 1 32 32 PRO HA H 1 4.212 0.019 . 1 . . . . . 32 P HA . 50331 1 348 . 1 . 1 32 32 PRO HB2 H 1 1.592 0.000 . 1 . . . . . 32 P HB2 . 50331 1 349 . 1 . 1 32 32 PRO HB3 H 1 1.592 0.000 . 1 . . . . . 32 P HB3 . 50331 1 350 . 1 . 1 32 32 PRO HG2 H 1 1.889 0.000 . 1 . . . . . 32 P HG2 . 50331 1 351 . 1 . 1 32 32 PRO HG3 H 1 1.889 0.000 . 1 . . . . . 32 P HG3 . 50331 1 352 . 1 . 1 32 32 PRO HD2 H 1 3.812 0.000 . 1 . . . . . 32 P HD2 . 50331 1 353 . 1 . 1 32 32 PRO HD3 H 1 3.812 0.000 . 1 . . . . . 32 P HD3 . 50331 1 354 . 1 . 1 32 32 PRO CA C 13 64.315 0.091 . 1 . . . . . 32 P CA . 50331 1 355 . 1 . 1 32 32 PRO CB C 13 32.260 0.000 . 1 . . . . . 32 P CB . 50331 1 356 . 1 . 1 32 32 PRO CG C 13 27.589 0.000 . 1 . . . . . 32 P CG . 50331 1 357 . 1 . 1 32 32 PRO CD C 13 49.766 0.000 . 1 . . . . . 32 P CD . 50331 1 358 . 1 . 1 33 33 HIS H H 1 8.204 0.002 . 1 . . . . . 33 H HN . 50331 1 359 . 1 . 1 33 33 HIS HA H 1 4.269 0.005 . 1 . . . . . 33 H HA . 50331 1 360 . 1 . 1 33 33 HIS HB2 H 1 2.894 0.000 . 1 . . . . . 33 H HB2 . 50331 1 361 . 1 . 1 33 33 HIS HB3 H 1 2.894 0.000 . 1 . . . . . 33 H HB3 . 50331 1 362 . 1 . 1 33 33 HIS HD2 H 1 7.154 0.000 . 1 . . . . . 33 H HD2 . 50331 1 363 . 1 . 1 33 33 HIS HE2 H 1 8.020 0.000 . 1 . . . . . 33 H HE2 . 50331 1 364 . 1 . 1 33 33 HIS CA C 13 57.188 0.032 . 1 . . . . . 33 H CA . 50331 1 365 . 1 . 1 33 33 HIS CB C 13 30.732 0.000 . 1 . . . . . 33 H CB . 50331 1 366 . 1 . 1 33 33 HIS N N 15 112.272 0.000 . 1 . . . . . 33 H N . 50331 1 367 . 1 . 1 34 34 CYS H H 1 6.473 0.000 . 1 . . . . . 34 C HN . 50331 1 368 . 1 . 1 34 34 CYS HA H 1 4.429 0.006 . 1 . . . . . 34 C HA . 50331 1 369 . 1 . 1 34 34 CYS HB2 H 1 2.887 0.000 . 1 . . . . . 34 C HB2 . 50331 1 370 . 1 . 1 34 34 CYS HB3 H 1 2.616 0.000 . 1 . . . . . 34 C HB3 . 50331 1 371 . 1 . 1 34 34 CYS CA C 13 57.725 0.008 . 1 . . . . . 34 C CA . 50331 1 372 . 1 . 1 34 34 CYS CB C 13 41.995 0.000 . 1 . . . . . 34 C CB . 50331 1 373 . 1 . 1 34 34 CYS N N 15 116.319 0.000 . 1 . . . . . 34 C N . 50331 1 374 . 1 . 1 35 35 ALA H H 1 8.767 0.000 . 1 . . . . . 35 A HN . 50331 1 375 . 1 . 1 35 35 ALA HA H 1 4.123 0.006 . 1 . . . . . 35 A HA . 50331 1 376 . 1 . 1 35 35 ALA HB1 H 1 1.288 0.000 . 1 . . . . . 35 A HB1 . 50331 1 377 . 1 . 1 35 35 ALA HB2 H 1 1.288 0.000 . 1 . . . . . 35 A HB2 . 50331 1 378 . 1 . 1 35 35 ALA HB3 H 1 1.288 0.000 . 1 . . . . . 35 A HB3 . 50331 1 379 . 1 . 1 35 35 ALA CA C 13 54.727 0.010 . 1 . . . . . 35 A CA . 50331 1 380 . 1 . 1 35 35 ALA CB C 13 19.120 0.000 . 1 . . . . . 35 A CB . 50331 1 381 . 1 . 1 35 35 ALA N N 15 130.545 0.000 . 1 . . . . . 35 A N . 50331 1 382 . 1 . 1 36 36 ASN H H 1 7.344 0.000 . 1 . . . . . 36 N HN . 50331 1 383 . 1 . 1 36 36 ASN HA H 1 4.944 0.003 . 1 . . . . . 36 N HA . 50331 1 384 . 1 . 1 36 36 ASN HB2 H 1 2.656 0.000 . 1 . . . . . 36 N HB2 . 50331 1 385 . 1 . 1 36 36 ASN HB3 H 1 2.464 0.000 . 1 . . . . . 36 N HB3 . 50331 1 386 . 1 . 1 36 36 ASN CA C 13 52.136 0.007 . 1 . . . . . 36 N CA . 50331 1 387 . 1 . 1 36 36 ASN CB C 13 41.035 0.000 . 1 . . . . . 36 N CB . 50331 1 388 . 1 . 1 36 36 ASN N N 15 114.185 0.000 . 1 . . . . . 36 N N . 50331 1 389 . 1 . 1 37 37 THR H H 1 8.638 0.000 . 1 . . . . . 37 T HN . 50331 1 390 . 1 . 1 37 37 THR HA H 1 4.234 0.008 . 1 . . . . . 37 T HA . 50331 1 391 . 1 . 1 37 37 THR HB H 1 3.799 0.000 . 1 . . . . . 37 T HB . 50331 1 392 . 1 . 1 37 37 THR HG21 H 1 0.991 0.000 . 1 . . . . . 37 T HG21 . 50331 1 393 . 1 . 1 37 37 THR HG22 H 1 0.991 0.000 . 1 . . . . . 37 T HG22 . 50331 1 394 . 1 . 1 37 37 THR HG23 H 1 0.991 0.000 . 1 . . . . . 37 T HG23 . 50331 1 395 . 1 . 1 37 37 THR CA C 13 63.754 0.011 . 1 . . . . . 37 T CA . 50331 1 396 . 1 . 1 37 37 THR CB C 13 69.105 0.000 . 1 . . . . . 37 T CB . 50331 1 397 . 1 . 1 37 37 THR CG2 C 13 22.307 0.000 . 1 . . . . . 37 T CG2 . 50331 1 398 . 1 . 1 37 37 THR N N 15 121.552 0.000 . 1 . . . . . 37 T N . 50331 1 399 . 1 . 1 38 38 GLU H H 1 8.446 0.004 . 1 . . . . . 38 E HN . 50331 1 400 . 1 . 1 38 38 GLU HA H 1 4.921 0.005 . 1 . . . . . 38 E HA . 50331 1 401 . 1 . 1 38 38 GLU HB2 H 1 1.711 0.000 . 1 . . . . . 38 E HB2 . 50331 1 402 . 1 . 1 38 38 GLU HB3 H 1 1.711 0.000 . 1 . . . . . 38 E HB3 . 50331 1 403 . 1 . 1 38 38 GLU HG2 H 1 1.975 0.000 . 1 . . . . . 38 E HG2 . 50331 1 404 . 1 . 1 38 38 GLU HG3 H 1 1.975 0.000 . 1 . . . . . 38 E HG3 . 50331 1 405 . 1 . 1 38 38 GLU CA C 13 55.905 0.009 . 1 . . . . . 38 E CA . 50331 1 406 . 1 . 1 38 38 GLU CB C 13 32.129 0.000 . 1 . . . . . 38 E CB . 50331 1 407 . 1 . 1 38 38 GLU CG C 13 39.201 0.000 . 1 . . . . . 38 E CG . 50331 1 408 . 1 . 1 38 38 GLU N N 15 125.818 0.000 . 1 . . . . . 38 E N . 50331 1 409 . 1 . 1 39 39 ILE H H 1 9.323 0.000 . 1 . . . . . 39 I HN . 50331 1 410 . 1 . 1 39 39 ILE HA H 1 4.640 0.009 . 1 . . . . . 39 I HA . 50331 1 411 . 1 . 1 39 39 ILE HB H 1 1.731 0.000 . 1 . . . . . 39 I HB . 50331 1 412 . 1 . 1 39 39 ILE HG12 H 1 1.255 0.000 . 1 . . . . . 39 I HG12 . 50331 1 413 . 1 . 1 39 39 ILE HG13 H 1 1.024 0.000 . 1 . . . . . 39 I HG13 . 50331 1 414 . 1 . 1 39 39 ILE HG21 H 1 0.548 0.000 . 1 . . . . . 39 I HG21 . 50331 1 415 . 1 . 1 39 39 ILE HG22 H 1 0.548 0.000 . 1 . . . . . 39 I HG22 . 50331 1 416 . 1 . 1 39 39 ILE HG23 H 1 0.548 0.000 . 1 . . . . . 39 I HG23 . 50331 1 417 . 1 . 1 39 39 ILE HD11 H 1 0.449 0.000 . 1 . . . . . 39 I HD11 . 50331 1 418 . 1 . 1 39 39 ILE HD12 H 1 0.449 0.000 . 1 . . . . . 39 I HD12 . 50331 1 419 . 1 . 1 39 39 ILE HD13 H 1 0.449 0.000 . 1 . . . . . 39 I HD13 . 50331 1 420 . 1 . 1 39 39 ILE CA C 13 59.997 0.007 . 1 . . . . . 39 I CA . 50331 1 421 . 1 . 1 39 39 ILE CB C 13 38.503 0.000 . 1 . . . . . 39 I CB . 50331 1 422 . 1 . 1 39 39 ILE CG1 C 13 27.632 0.000 . 1 . . . . . 39 I CG1 . 50331 1 423 . 1 . 1 39 39 ILE CG2 C 13 17.243 0.000 . 1 . . . . . 39 I CG2 . 50331 1 424 . 1 . 1 39 39 ILE CD1 C 13 14.449 0.000 . 1 . . . . . 39 I CD1 . 50331 1 425 . 1 . 1 39 39 ILE N N 15 124.826 0.000 . 1 . . . . . 39 I N . 50331 1 426 . 1 . 1 40 40 ILE H H 1 8.672 0.002 . 1 . . . . . 40 I HN . 50331 1 427 . 1 . 1 40 40 ILE HA H 1 4.753 0.008 . 1 . . . . . 40 I HA . 50331 1 428 . 1 . 1 40 40 ILE HB H 1 1.460 0.000 . 1 . . . . . 40 I HB . 50331 1 429 . 1 . 1 40 40 ILE HG12 H 1 1.348 0.000 . 1 . . . . . 40 I HG12 . 50331 1 430 . 1 . 1 40 40 ILE HG13 H 1 1.011 0.000 . 1 . . . . . 40 I HG13 . 50331 1 431 . 1 . 1 40 40 ILE HG21 H 1 0.687 0.000 . 1 . . . . . 40 I HG21 . 50331 1 432 . 1 . 1 40 40 ILE HG22 H 1 0.687 0.000 . 1 . . . . . 40 I HG22 . 50331 1 433 . 1 . 1 40 40 ILE HG23 H 1 0.687 0.000 . 1 . . . . . 40 I HG23 . 50331 1 434 . 1 . 1 40 40 ILE HD11 H 1 0.627 0.000 . 1 . . . . . 40 I HD11 . 50331 1 435 . 1 . 1 40 40 ILE HD12 H 1 0.627 0.000 . 1 . . . . . 40 I HD12 . 50331 1 436 . 1 . 1 40 40 ILE HD13 H 1 0.627 0.000 . 1 . . . . . 40 I HD13 . 50331 1 437 . 1 . 1 40 40 ILE CA C 13 60.691 0.022 . 1 . . . . . 40 I CA . 50331 1 438 . 1 . 1 40 40 ILE CB C 13 40.249 0.000 . 1 . . . . . 40 I CB . 50331 1 439 . 1 . 1 40 40 ILE CG1 C 13 27.894 0.000 . 1 . . . . . 40 I CG1 . 50331 1 440 . 1 . 1 40 40 ILE CG2 C 13 18.378 0.000 . 1 . . . . . 40 I CG2 . 50331 1 441 . 1 . 1 40 40 ILE CD1 C 13 14.623 0.000 . 1 . . . . . 40 I CD1 . 50331 1 442 . 1 . 1 40 40 ILE N N 15 126.545 0.000 . 1 . . . . . 40 I N . 50331 1 443 . 1 . 1 41 41 VAL H H 1 9.211 0.000 . 1 . . . . . 41 V HN . 50331 1 444 . 1 . 1 41 41 VAL HA H 1 5.200 0.000 . 1 . . . . . 41 V HA . 50331 1 445 . 1 . 1 41 41 VAL HB H 1 2.101 0.000 . 1 . . . . . 41 V HB . 50331 1 446 . 1 . 1 41 41 VAL HG11 H 1 0.905 0.000 . 1 . . . . . 41 V HG11 . 50331 1 447 . 1 . 1 41 41 VAL HG12 H 1 0.905 0.000 . 1 . . . . . 41 V HG12 . 50331 1 448 . 1 . 1 41 41 VAL HG13 H 1 0.905 0.000 . 1 . . . . . 41 V HG13 . 50331 1 449 . 1 . 1 41 41 VAL HG21 H 1 0.793 0.000 . 1 . . . . . 41 V HG21 . 50331 1 450 . 1 . 1 41 41 VAL HG22 H 1 0.793 0.000 . 1 . . . . . 41 V HG22 . 50331 1 451 . 1 . 1 41 41 VAL HG23 H 1 0.793 0.000 . 1 . . . . . 41 V HG23 . 50331 1 452 . 1 . 1 41 41 VAL CA C 13 57.801 0.042 . 1 . . . . . 41 V CA . 50331 1 453 . 1 . 1 41 41 VAL CB C 13 35.316 0.000 . 1 . . . . . 41 V CB . 50331 1 454 . 1 . 1 41 41 VAL CG1 C 13 23.223 0.000 . 1 . . . . . 41 V CG1 . 50331 1 455 . 1 . 1 41 41 VAL CG2 C 13 20.386 0.000 . 1 . . . . . 41 V CG2 . 50331 1 456 . 1 . 1 41 41 VAL N N 15 121.310 0.000 . 1 . . . . . 41 V N . 50331 1 457 . 1 . 1 42 42 LYS H H 1 8.440 0.003 . 1 . . . . . 42 K HN . 50331 1 458 . 1 . 1 42 42 LYS HA H 1 5.059 0.003 . 1 . . . . . 42 K HA . 50331 1 459 . 1 . 1 42 42 LYS HB2 H 1 1.724 0.000 . 1 . . . . . 42 K HB2 . 50331 1 460 . 1 . 1 42 42 LYS HB3 H 1 1.605 0.000 . 1 . . . . . 42 K HB3 . 50331 1 461 . 1 . 1 42 42 LYS HG2 H 1 1.229 0.000 . 1 . . . . . 42 K HG2 . 50331 1 462 . 1 . 1 42 42 LYS HG3 H 1 1.229 0.000 . 1 . . . . . 42 K HG3 . 50331 1 463 . 1 . 1 42 42 LYS HD2 H 1 1.420 0.000 . 1 . . . . . 42 K HD2 . 50331 1 464 . 1 . 1 42 42 LYS HD3 H 1 1.420 0.000 . 1 . . . . . 42 K HD3 . 50331 1 465 . 1 . 1 42 42 LYS HE2 H 1 2.841 0.000 . 1 . . . . . 42 K HE2 . 50331 1 466 . 1 . 1 42 42 LYS HE3 H 1 2.841 0.000 . 1 . . . . . 42 K HE3 . 50331 1 467 . 1 . 1 42 42 LYS CA C 13 55.002 0.357 . 1 . . . . . 42 K CA . 50331 1 468 . 1 . 1 42 42 LYS CB C 13 34.661 0.000 . 1 . . . . . 42 K CB . 50331 1 469 . 1 . 1 42 42 LYS CG C 13 24.926 0.000 . 1 . . . . . 42 K CG . 50331 1 470 . 1 . 1 42 42 LYS CD C 13 29.684 0.000 . 1 . . . . . 42 K CD . 50331 1 471 . 1 . 1 42 42 LYS CE C 13 42.126 0.000 . 1 . . . . . 42 K CE . 50331 1 472 . 1 . 1 42 42 LYS N N 15 122.527 0.000 . 1 . . . . . 42 K N . 50331 1 473 . 1 . 1 43 43 LEU H H 1 9.145 0.002 . 1 . . . . . 43 L HN . 50331 1 474 . 1 . 1 43 43 LEU HA H 1 5.300 0.002 . 1 . . . . . 43 L HA . 50331 1 475 . 1 . 1 43 43 LEU HB2 H 1 2.121 0.000 . 1 . . . . . 43 L HB2 . 50331 1 476 . 1 . 1 43 43 LEU HB3 H 1 1.638 0.000 . 1 . . . . . 43 L HB3 . 50331 1 477 . 1 . 1 43 43 LEU HG H 1 1.447 0.000 . 1 . . . . . 43 L HG . 50331 1 478 . 1 . 1 43 43 LEU HD11 H 1 0.568 0.000 . 1 . . . . . 43 L HD11 . 50331 1 479 . 1 . 1 43 43 LEU HD12 H 1 0.568 0.000 . 1 . . . . . 43 L HD12 . 50331 1 480 . 1 . 1 43 43 LEU HD13 H 1 0.568 0.000 . 1 . . . . . 43 L HD13 . 50331 1 481 . 1 . 1 43 43 LEU HD21 H 1 0.482 0.000 . 1 . . . . . 43 L HD21 . 50331 1 482 . 1 . 1 43 43 LEU HD22 H 1 0.482 0.000 . 1 . . . . . 43 L HD22 . 50331 1 483 . 1 . 1 43 43 LEU HD23 H 1 0.482 0.000 . 1 . . . . . 43 L HD23 . 50331 1 484 . 1 . 1 43 43 LEU CA C 13 53.230 0.024 . 1 . . . . . 43 L CA . 50331 1 485 . 1 . 1 43 43 LEU CB C 13 43.348 0.000 . 1 . . . . . 43 L CB . 50331 1 486 . 1 . 1 43 43 LEU CG C 13 27.371 0.000 . 1 . . . . . 43 L CG . 50331 1 487 . 1 . 1 43 43 LEU CD1 C 13 25.843 0.000 . 1 . . . . . 43 L CD1 . 50331 1 488 . 1 . 1 43 43 LEU CD2 C 13 23.529 0.000 . 1 . . . . . 43 L CD2 . 50331 1 489 . 1 . 1 43 43 LEU N N 15 125.023 0.000 . 1 . . . . . 43 L N . 50331 1 490 . 1 . 1 44 44 SER H H 1 8.950 0.002 . 1 . . . . . 44 S HN . 50331 1 491 . 1 . 1 44 44 SER HA H 1 4.000 0.012 . 1 . . . . . 44 S HA . 50331 1 492 . 1 . 1 44 44 SER HB2 H 1 4.228 0.000 . 1 . . . . . 44 S HB2 . 50331 1 493 . 1 . 1 44 44 SER HB3 H 1 3.898 0.000 . 1 . . . . . 44 S HB3 . 50331 1 494 . 1 . 1 44 44 SER CA C 13 61.997 0.005 . 1 . . . . . 44 S CA . 50331 1 495 . 1 . 1 44 44 SER CB C 13 63.037 0.000 . 1 . . . . . 44 S CB . 50331 1 496 . 1 . 1 44 44 SER N N 15 116.691 0.000 . 1 . . . . . 44 S N . 50331 1 497 . 1 . 1 45 45 ASP H H 1 7.485 1.400 . 1 . . . . . 45 D HN . 50331 1 498 . 1 . 1 45 45 ASP HA H 1 4.500 0.000 . 1 . . . . . 45 D HA . 50331 1 499 . 1 . 1 45 45 ASP HB2 H 1 2.999 0.000 . 1 . . . . . 45 D HB2 . 50331 1 500 . 1 . 1 45 45 ASP HB3 H 1 2.431 0.000 . 1 . . . . . 45 D HB3 . 50331 1 501 . 1 . 1 45 45 ASP CA C 13 54.335 0.009 . 1 . . . . . 45 D CA . 50331 1 502 . 1 . 1 45 45 ASP CB C 13 40.467 0.000 . 1 . . . . . 45 D CB . 50331 1 503 . 1 . 1 45 45 ASP N N 15 118.156 0.000 . 1 . . . . . 45 D N . 50331 1 504 . 1 . 1 46 46 GLY H H 1 8.002 0.003 . 1 . . . . . 46 G HN . 50331 1 505 . 1 . 1 46 46 GLY HA2 H 1 4.326 0.004 . 1 . . . . . 46 G HA1 . 50331 1 506 . 1 . 1 46 46 GLY HA3 H 1 3.455 0.000 . 1 . . . . . 46 G HA2 . 50331 1 507 . 1 . 1 46 46 GLY CA C 13 45.194 0.008 . 1 . . . . . 46 G CA . 50331 1 508 . 1 . 1 46 46 GLY N N 15 108.140 0.000 . 1 . . . . . 46 G N . 50331 1 509 . 1 . 1 47 47 ARG H H 1 7.836 0.000 . 1 . . . . . 47 R HN . 50331 1 510 . 1 . 1 47 47 ARG HA H 1 4.117 0.048 . 1 . . . . . 47 R HA . 50331 1 511 . 1 . 1 47 47 ARG HB2 H 1 1.916 0.000 . 1 . . . . . 47 R HB2 . 50331 1 512 . 1 . 1 47 47 ARG HB3 H 1 1.480 0.000 . 1 . . . . . 47 R HB3 . 50331 1 513 . 1 . 1 47 47 ARG HG2 H 1 1.685 0.000 . 1 . . . . . 47 R HG2 . 50331 1 514 . 1 . 1 47 47 ARG HG3 H 1 1.685 0.000 . 1 . . . . . 47 R HG3 . 50331 1 515 . 1 . 1 47 47 ARG HD2 H 1 3.118 0.000 . 1 . . . . . 47 R HD2 . 50331 1 516 . 1 . 1 47 47 ARG HD3 H 1 3.065 0.000 . 1 . . . . . 47 R HD3 . 50331 1 517 . 1 . 1 47 47 ARG HE H 1 8.128 0.015 . 1 . . . . . 47 R HE . 50331 1 518 . 1 . 1 47 47 ARG CA C 13 56.805 0.013 . 1 . . . . . 47 R CA . 50331 1 519 . 1 . 1 47 47 ARG CB C 13 31.954 0.000 . 1 . . . . . 47 R CB . 50331 1 520 . 1 . 1 47 47 ARG CG C 13 27.720 0.000 . 1 . . . . . 47 R CG . 50331 1 521 . 1 . 1 47 47 ARG CD C 13 44.178 0.000 . 1 . . . . . 47 R CD . 50331 1 522 . 1 . 1 47 47 ARG N N 15 120.990 0.000 . 1 . . . . . 47 R N . 50331 1 523 . 1 . 1 48 48 GLU H H 1 8.327 0.005 . 1 . . . . . 48 E HN . 50331 1 524 . 1 . 1 48 48 GLU HA H 1 5.532 0.005 . 1 . . . . . 48 E HA . 50331 1 525 . 1 . 1 48 48 GLU HB2 H 1 1.889 0.000 . 1 . . . . . 48 E HB2 . 50331 1 526 . 1 . 1 48 48 GLU HB3 H 1 1.770 0.000 . 1 . . . . . 48 E HB3 . 50331 1 527 . 1 . 1 48 48 GLU HG2 H 1 2.187 0.000 . 1 . . . . . 48 E HG2 . 50331 1 528 . 1 . 1 48 48 GLU HG3 H 1 2.187 0.000 . 1 . . . . . 48 E HG3 . 50331 1 529 . 1 . 1 48 48 GLU CA C 13 54.666 0.028 . 1 . . . . . 48 E CA . 50331 1 530 . 1 . 1 48 48 GLU CB C 13 33.701 0.000 . 1 . . . . . 48 E CB . 50331 1 531 . 1 . 1 48 48 GLU CG C 13 37.891 0.000 . 1 . . . . . 48 E CG . 50331 1 532 . 1 . 1 48 48 GLU N N 15 119.304 0.000 . 1 . . . . . 48 E N . 50331 1 533 . 1 . 1 49 49 LEU H H 1 8.858 0.004 . 1 . . . . . 49 L HN . 50331 1 534 . 1 . 1 49 49 LEU HA H 1 4.656 0.007 . 1 . . . . . 49 L HA . 50331 1 535 . 1 . 1 49 49 LEU HB2 H 1 1.480 0.000 . 1 . . . . . 49 L HB2 . 50331 1 536 . 1 . 1 49 49 LEU HB3 H 1 1.480 0.000 . 1 . . . . . 49 L HB3 . 50331 1 537 . 1 . 1 49 49 LEU HG H 1 1.281 0.000 . 1 . . . . . 49 L HG . 50331 1 538 . 1 . 1 49 49 LEU HD11 H 1 0.390 0.000 . 1 . . . . . 49 L HD11 . 50331 1 539 . 1 . 1 49 49 LEU HD12 H 1 0.390 0.000 . 1 . . . . . 49 L HD12 . 50331 1 540 . 1 . 1 49 49 LEU HD13 H 1 0.390 0.000 . 1 . . . . . 49 L HD13 . 50331 1 541 . 1 . 1 49 49 LEU HD21 H 1 0.190 0.000 . 1 . . . . . 49 L HD21 . 50331 1 542 . 1 . 1 49 49 LEU HD22 H 1 0.190 0.000 . 1 . . . . . 49 L HD22 . 50331 1 543 . 1 . 1 49 49 LEU HD23 H 1 0.190 0.000 . 1 . . . . . 49 L HD23 . 50331 1 544 . 1 . 1 49 49 LEU CA C 13 53.749 0.049 . 1 . . . . . 49 L CA . 50331 1 545 . 1 . 1 49 49 LEU CB C 13 45.837 0.000 . 1 . . . . . 49 L CB . 50331 1 546 . 1 . 1 49 49 LEU CG C 13 26.934 0.000 . 1 . . . . . 49 L CG . 50331 1 547 . 1 . 1 49 49 LEU CD1 C 13 25.799 0.000 . 1 . . . . . 49 L CD1 . 50331 1 548 . 1 . 1 49 49 LEU N N 15 121.721 0.000 . 1 . . . . . 49 L N . 50331 1 549 . 1 . 1 50 50 CYS H H 1 8.713 0.004 . 1 . . . . . 50 C HN . 50331 1 550 . 1 . 1 50 50 CYS HA H 1 5.800 0.003 . 1 . . . . . 50 C HA . 50331 1 551 . 1 . 1 50 50 CYS HB2 H 1 4.135 0.000 . 1 . . . . . 50 C HB2 . 50331 1 552 . 1 . 1 50 50 CYS HB3 H 1 3.295 0.000 . 1 . . . . . 50 C HB3 . 50331 1 553 . 1 . 1 50 50 CYS CA C 13 56.713 0.022 . 1 . . . . . 50 C CA . 50331 1 554 . 1 . 1 50 50 CYS CB C 13 47.408 0.000 . 1 . . . . . 50 C CB . 50331 1 555 . 1 . 1 50 50 CYS N N 15 120.413 0.000 . 1 . . . . . 50 C N . 50331 1 556 . 1 . 1 51 51 LEU H H 1 8.861 0.002 . 1 . . . . . 51 L HN . 50331 1 557 . 1 . 1 51 51 LEU HA H 1 5.101 0.003 . 1 . . . . . 51 L HA . 50331 1 558 . 1 . 1 51 51 LEU HB2 H 1 1.589 0.000 . 1 . . . . . 51 L HB2 . 50331 1 559 . 1 . 1 51 51 LEU HB3 H 1 1.419 0.000 . 1 . . . . . 51 L HB3 . 50331 1 560 . 1 . 1 51 51 LEU HG H 1 1.166 0.000 . 1 . . . . . 51 L HG . 50331 1 561 . 1 . 1 51 51 LEU HD11 H 1 1.278 0.000 . 1 . . . . . 51 L HD11 . 50331 1 562 . 1 . 1 51 51 LEU HD12 H 1 1.278 0.000 . 1 . . . . . 51 L HD12 . 50331 1 563 . 1 . 1 51 51 LEU HD13 H 1 1.278 0.000 . 1 . . . . . 51 L HD13 . 50331 1 564 . 1 . 1 51 51 LEU HD21 H 1 0.728 0.000 . 1 . . . . . 51 L HD21 . 50331 1 565 . 1 . 1 51 51 LEU HD22 H 1 0.728 0.000 . 1 . . . . . 51 L HD22 . 50331 1 566 . 1 . 1 51 51 LEU HD23 H 1 0.728 0.000 . 1 . . . . . 51 L HD23 . 50331 1 567 . 1 . 1 51 51 LEU CA C 13 52.217 0.025 . 1 . . . . . 51 L CA . 50331 1 568 . 1 . 1 51 51 LEU CB C 13 44.396 0.000 . 1 . . . . . 51 L CB . 50331 1 569 . 1 . 1 51 51 LEU CG C 13 27.196 0.000 . 1 . . . . . 51 L CG . 50331 1 570 . 1 . 1 51 51 LEU CD1 C 13 25.930 0.000 . 1 . . . . . 51 L CD1 . 50331 1 571 . 1 . 1 51 51 LEU CD2 C 13 23.180 0.000 . 1 . . . . . 51 L CD2 . 50331 1 572 . 1 . 1 51 51 LEU N N 15 121.897 0.000 . 1 . . . . . 51 L N . 50331 1 573 . 1 . 1 52 52 ASP H H 1 7.719 0.004 . 1 . . . . . 52 D HN . 50331 1 574 . 1 . 1 52 52 ASP HA H 1 4.453 0.002 . 1 . . . . . 52 D HA . 50331 1 575 . 1 . 1 52 52 ASP HB2 H 1 2.679 0.000 . 1 . . . . . 52 D HB2 . 50331 1 576 . 1 . 1 52 52 ASP HB3 H 1 2.256 0.000 . 1 . . . . . 52 D HB3 . 50331 1 577 . 1 . 1 52 52 ASP CA C 13 52.100 0.000 . 1 . . . . . 52 D CA . 50331 1 578 . 1 . 1 52 52 ASP N N 15 121.600 0.000 . 1 . . . . . 52 D N . 50331 1 579 . 1 . 1 53 53 PRO HA H 1 4.010 0.014 . 1 . . . . . 53 P HA . 50331 1 580 . 1 . 1 53 53 PRO HB2 H 1 1.840 0.000 . 1 . . . . . 53 P HB2 . 50331 1 581 . 1 . 1 53 53 PRO HB3 H 1 1.840 0.000 . 1 . . . . . 53 P HB3 . 50331 1 582 . 1 . 1 53 53 PRO HG2 H 1 1.397 0.000 . 1 . . . . . 53 P HG2 . 50331 1 583 . 1 . 1 53 53 PRO HG3 H 1 1.397 0.000 . 1 . . . . . 53 P HG3 . 50331 1 584 . 1 . 1 53 53 PRO HD2 H 1 4.297 0.000 . 1 . . . . . 53 P HD2 . 50331 1 585 . 1 . 1 53 53 PRO HD3 H 1 4.297 0.000 . 1 . . . . . 53 P HD3 . 50331 1 586 . 1 . 1 53 53 PRO CA C 13 63.154 0.008 . 1 . . . . . 53 P CA . 50331 1 587 . 1 . 1 53 53 PRO CB C 13 32.478 0.000 . 1 . . . . . 53 P CB . 50331 1 588 . 1 . 1 53 53 PRO CG C 13 27.196 0.000 . 1 . . . . . 53 P CG . 50331 1 589 . 1 . 1 53 53 PRO CD C 13 51.425 0.000 . 1 . . . . . 53 P CD . 50331 1 590 . 1 . 1 54 54 LYS H H 1 8.141 0.003 . 1 . . . . . 54 K HN . 50331 1 591 . 1 . 1 54 54 LYS HA H 1 3.968 0.008 . 1 . . . . . 54 K HA . 50331 1 592 . 1 . 1 54 54 LYS HB2 H 1 1.807 0.000 . 1 . . . . . 54 K HB2 . 50331 1 593 . 1 . 1 54 54 LYS HB3 H 1 1.807 0.000 . 1 . . . . . 54 K HB3 . 50331 1 594 . 1 . 1 54 54 LYS HG2 H 1 1.344 0.000 . 1 . . . . . 54 K HG2 . 50331 1 595 . 1 . 1 54 54 LYS HG3 H 1 1.344 0.000 . 1 . . . . . 54 K HG3 . 50331 1 596 . 1 . 1 54 54 LYS HD2 H 1 1.714 0.000 . 1 . . . . . 54 K HD2 . 50331 1 597 . 1 . 1 54 54 LYS HD3 H 1 1.714 0.000 . 1 . . . . . 54 K HD3 . 50331 1 598 . 1 . 1 54 54 LYS HE2 H 1 2.950 0.000 . 1 . . . . . 54 K HE2 . 50331 1 599 . 1 . 1 54 54 LYS HE3 H 1 2.950 0.000 . 1 . . . . . 54 K HE3 . 50331 1 600 . 1 . 1 54 54 LYS CA C 13 56.816 0.010 . 1 . . . . . 54 K CA . 50331 1 601 . 1 . 1 54 54 LYS CB C 13 31.823 0.000 . 1 . . . . . 54 K CB . 50331 1 602 . 1 . 1 54 54 LYS CG C 13 24.970 0.000 . 1 . . . . . 54 K CG . 50331 1 603 . 1 . 1 54 54 LYS CD C 13 28.986 0.000 . 1 . . . . . 54 K CD . 50331 1 604 . 1 . 1 54 54 LYS CE C 13 41.646 0.000 . 1 . . . . . 54 K CE . 50331 1 605 . 1 . 1 54 54 LYS N N 15 115.901 0.000 . 1 . . . . . 54 K N . 50331 1 606 . 1 . 1 55 55 GLU H H 1 7.056 0.002 . 1 . . . . . 55 E HN . 50331 1 607 . 1 . 1 55 55 GLU HA H 1 4.084 0.005 . 1 . . . . . 55 E HA . 50331 1 608 . 1 . 1 55 55 GLU HB2 H 1 1.862 0.000 . 1 . . . . . 55 E HB2 . 50331 1 609 . 1 . 1 55 55 GLU HB3 H 1 1.562 0.000 . 1 . . . . . 55 E HB3 . 50331 1 610 . 1 . 1 55 55 GLU HG2 H 1 2.084 0.000 . 1 . . . . . 55 E HG2 . 50331 1 611 . 1 . 1 55 55 GLU HG3 H 1 2.018 0.000 . 1 . . . . . 55 E HG3 . 50331 1 612 . 1 . 1 55 55 GLU CA C 13 55.213 0.026 . 1 . . . . . 55 E CA . 50331 1 613 . 1 . 1 55 55 GLU CB C 13 30.208 0.000 . 1 . . . . . 55 E CB . 50331 1 614 . 1 . 1 55 55 GLU CG C 13 36.407 0.000 . 1 . . . . . 55 E CG . 50331 1 615 . 1 . 1 55 55 GLU N N 15 118.069 0.000 . 1 . . . . . 55 E N . 50331 1 616 . 1 . 1 56 56 ASN H H 1 8.960 0.003 . 1 . . . . . 56 N HN . 50331 1 617 . 1 . 1 56 56 ASN HA H 1 4.167 0.008 . 1 . . . . . 56 N HA . 50331 1 618 . 1 . 1 56 56 ASN HB2 H 1 2.904 0.000 . 1 . . . . . 56 N HB2 . 50331 1 619 . 1 . 1 56 56 ASN HB3 H 1 2.752 0.000 . 1 . . . . . 56 N HB3 . 50331 1 620 . 1 . 1 56 56 ASN HD21 H 1 7.754 0.000 . 1 . . . . . 56 N HD21 . 50331 1 621 . 1 . 1 56 56 ASN HD22 H 1 7.052 0.000 . 1 . . . . . 56 N HD22 . 50331 1 622 . 1 . 1 56 56 ASN CA C 13 58.205 0.008 . 1 . . . . . 56 N CA . 50331 1 623 . 1 . 1 56 56 ASN CB C 13 38.808 0.000 . 1 . . . . . 56 N CB . 50331 1 624 . 1 . 1 56 56 ASN N N 15 124.811 0.000 . 1 . . . . . 56 N N . 50331 1 625 . 1 . 1 57 57 TRP H H 1 9.126 0.002 . 1 . . . . . 57 W HN . 50331 1 626 . 1 . 1 57 57 TRP HA H 1 4.121 0.003 . 1 . . . . . 57 W HA . 50331 1 627 . 1 . 1 57 57 TRP HB2 H 1 3.201 0.000 . 1 . . . . . 57 W HB2 . 50331 1 628 . 1 . 1 57 57 TRP HB3 H 1 3.029 0.000 . 1 . . . . . 57 W HB3 . 50331 1 629 . 1 . 1 57 57 TRP CA C 13 60.966 0.011 . 1 . . . . . 57 W CA . 50331 1 630 . 1 . 1 57 57 TRP CB C 13 26.628 0.000 . 1 . . . . . 57 W CB . 50331 1 631 . 1 . 1 57 57 TRP N N 15 118.181 0.000 . 1 . . . . . 57 W N . 50331 1 632 . 1 . 1 58 58 VAL H H 1 5.521 0.000 . 1 . . . . . 58 V HN . 50331 1 633 . 1 . 1 58 58 VAL HA H 1 2.433 0.003 . 1 . . . . . 58 V HA . 50331 1 634 . 1 . 1 58 58 VAL HB H 1 1.721 0.000 . 1 . . . . . 58 V HB . 50331 1 635 . 1 . 1 58 58 VAL HG11 H 1 0.221 0.000 . 1 . . . . . 58 V HG11 . 50331 1 636 . 1 . 1 58 58 VAL HG12 H 1 0.221 0.000 . 1 . . . . . 58 V HG12 . 50331 1 637 . 1 . 1 58 58 VAL HG13 H 1 0.221 0.000 . 1 . . . . . 58 V HG13 . 50331 1 638 . 1 . 1 58 58 VAL HG21 H 1 -0.578 0.000 . 1 . . . . . 58 V HG21 . 50331 1 639 . 1 . 1 58 58 VAL HG22 H 1 -0.578 0.000 . 1 . . . . . 58 V HG22 . 50331 1 640 . 1 . 1 58 58 VAL HG23 H 1 -0.578 0.000 . 1 . . . . . 58 V HG23 . 50331 1 641 . 1 . 1 58 58 VAL CA C 13 65.752 0.037 . 1 . . . . . 58 V CA . 50331 1 642 . 1 . 1 58 58 VAL CB C 13 31.540 0.000 . 1 . . . . . 58 V CB . 50331 1 643 . 1 . 1 58 58 VAL CG1 C 13 22.110 0.000 . 1 . . . . . 58 V CG1 . 50331 1 644 . 1 . 1 58 58 VAL N N 15 122.359 0.000 . 1 . . . . . 58 V N . 50331 1 645 . 1 . 1 59 59 GLN H H 1 7.260 0.000 . 1 . . . . . 59 Q HN . 50331 1 646 . 1 . 1 59 59 GLN HA H 1 3.659 0.003 . 1 . . . . . 59 Q HA . 50331 1 647 . 1 . 1 59 59 GLN HB2 H 1 4.025 0.000 . 1 . . . . . 59 Q HB2 . 50331 1 648 . 1 . 1 59 59 GLN HB3 H 1 2.025 0.000 . 1 . . . . . 59 Q HB3 . 50331 1 649 . 1 . 1 59 59 GLN HG2 H 1 2.342 0.000 . 1 . . . . . 59 Q HG2 . 50331 1 650 . 1 . 1 59 59 GLN HG3 H 1 2.276 0.000 . 1 . . . . . 59 Q HG3 . 50331 1 651 . 1 . 1 59 59 GLN CA C 13 58.802 0.000 . 1 . . . . . 59 Q CA . 50331 1 652 . 1 . 1 59 59 GLN CB C 13 27.982 0.000 . 1 . . . . . 59 Q CB . 50331 1 653 . 1 . 1 59 59 GLN CG C 13 33.351 0.000 . 1 . . . . . 59 Q CG . 50331 1 654 . 1 . 1 59 59 GLN N N 15 117.994 0.000 . 1 . . . . . 59 Q N . 50331 1 655 . 1 . 1 60 60 ARG H H 1 7.835 0.003 . 1 . . . . . 60 R HN . 50331 1 656 . 1 . 1 60 60 ARG HA H 1 4.107 0.016 . 1 . . . . . 60 R HA . 50331 1 657 . 1 . 1 60 60 ARG HB2 H 1 2.045 0.000 . 1 . . . . . 60 R HB2 . 50331 1 658 . 1 . 1 60 60 ARG HB3 H 1 1.893 0.000 . 1 . . . . . 60 R HB3 . 50331 1 659 . 1 . 1 60 60 ARG HG2 H 1 1.694 0.000 . 1 . . . . . 60 R HG2 . 50331 1 660 . 1 . 1 60 60 ARG HG3 H 1 1.694 0.000 . 1 . . . . . 60 R HG3 . 50331 1 661 . 1 . 1 60 60 ARG HD2 H 1 3.478 0.000 . 1 . . . . . 60 R HD2 . 50331 1 662 . 1 . 1 60 60 ARG HD3 H 1 3.478 0.000 . 1 . . . . . 60 R HD3 . 50331 1 663 . 1 . 1 60 60 ARG HE H 1 7.907 0.016 . 1 . . . . . 60 R HE . 50331 1 664 . 1 . 1 60 60 ARG CA C 13 58.516 0.009 . 1 . . . . . 60 R CA . 50331 1 665 . 1 . 1 60 60 ARG CB C 13 30.601 0.000 . 1 . . . . . 60 R CB . 50331 1 666 . 1 . 1 60 60 ARG CG C 13 27.065 0.000 . 1 . . . . . 60 R CG . 50331 1 667 . 1 . 1 60 60 ARG CD C 13 43.567 0.000 . 1 . . . . . 60 R CD . 50331 1 668 . 1 . 1 60 60 ARG N N 15 117.338 0.000 . 1 . . . . . 60 R N . 50331 1 669 . 1 . 1 61 61 VAL H H 1 7.747 0.003 . 1 . . . . . 61 V HN . 50331 1 670 . 1 . 1 61 61 VAL HA H 1 3.736 0.003 . 1 . . . . . 61 V HA . 50331 1 671 . 1 . 1 61 61 VAL HB H 1 2.124 0.000 . 1 . . . . . 61 V HB . 50331 1 672 . 1 . 1 61 61 VAL HG11 H 1 1.067 0.000 . 1 . . . . . 61 V HG11 . 50331 1 673 . 1 . 1 61 61 VAL HG12 H 1 1.067 0.000 . 1 . . . . . 61 V HG12 . 50331 1 674 . 1 . 1 61 61 VAL HG13 H 1 1.067 0.000 . 1 . . . . . 61 V HG13 . 50331 1 675 . 1 . 1 61 61 VAL HG21 H 1 0.756 0.000 . 1 . . . . . 61 V HG21 . 50331 1 676 . 1 . 1 61 61 VAL HG22 H 1 0.756 0.000 . 1 . . . . . 61 V HG22 . 50331 1 677 . 1 . 1 61 61 VAL HG23 H 1 0.756 0.000 . 1 . . . . . 61 V HG23 . 50331 1 678 . 1 . 1 61 61 VAL CA C 13 67.026 0.008 . 1 . . . . . 61 V CA . 50331 1 679 . 1 . 1 61 61 VAL CB C 13 32.216 0.000 . 1 . . . . . 61 V CB . 50331 1 680 . 1 . 1 61 61 VAL CG1 C 13 24.096 0.000 . 1 . . . . . 61 V CG1 . 50331 1 681 . 1 . 1 61 61 VAL CG2 C 13 21.957 0.000 . 1 . . . . . 61 V CG2 . 50331 1 682 . 1 . 1 61 61 VAL N N 15 120.859 0.000 . 1 . . . . . 61 V N . 50331 1 683 . 1 . 1 62 62 VAL H H 1 8.338 0.002 . 1 . . . . . 62 V HN . 50331 1 684 . 1 . 1 62 62 VAL HA H 1 3.396 0.005 . 1 . . . . . 62 V HA . 50331 1 685 . 1 . 1 62 62 VAL HB H 1 2.058 0.000 . 1 . . . . . 62 V HB . 50331 1 686 . 1 . 1 62 62 VAL HG11 H 1 0.809 0.000 . 1 . . . . . 62 V HG11 . 50331 1 687 . 1 . 1 62 62 VAL HG12 H 1 0.809 0.000 . 1 . . . . . 62 V HG12 . 50331 1 688 . 1 . 1 62 62 VAL HG13 H 1 0.809 0.000 . 1 . . . . . 62 V HG13 . 50331 1 689 . 1 . 1 62 62 VAL CA C 13 67.245 0.010 . 1 . . . . . 62 V CA . 50331 1 690 . 1 . 1 62 62 VAL CB C 13 32.260 0.000 . 1 . . . . . 62 V CB . 50331 1 691 . 1 . 1 62 62 VAL CG1 C 13 23.878 0.000 . 1 . . . . . 62 V CG1 . 50331 1 692 . 1 . 1 62 62 VAL CG2 C 13 22.001 0.000 . 1 . . . . . 62 V CG2 . 50331 1 693 . 1 . 1 62 62 VAL N N 15 119.981 0.000 . 1 . . . . . 62 V N . 50331 1 694 . 1 . 1 63 63 GLU H H 1 7.363 0.002 . 1 . . . . . 63 E HN . 50331 1 695 . 1 . 1 63 63 GLU HA H 1 3.931 0.005 . 1 . . . . . 63 E HA . 50331 1 696 . 1 . 1 63 63 GLU HB2 H 1 2.111 0.000 . 1 . . . . . 63 E HB2 . 50331 1 697 . 1 . 1 63 63 GLU HB3 H 1 2.025 0.000 . 1 . . . . . 63 E HB3 . 50331 1 698 . 1 . 1 63 63 GLU HG2 H 1 2.408 0.000 . 1 . . . . . 63 E HG2 . 50331 1 699 . 1 . 1 63 63 GLU HG3 H 1 2.263 0.000 . 1 . . . . . 63 E HG3 . 50331 1 700 . 1 . 1 63 63 GLU CA C 13 58.907 0.007 . 1 . . . . . 63 E CA . 50331 1 701 . 1 . 1 63 63 GLU CB C 13 29.335 0.000 . 1 . . . . . 63 E CB . 50331 1 702 . 1 . 1 63 63 GLU CG C 13 36.495 0.000 . 1 . . . . . 63 E CG . 50331 1 703 . 1 . 1 63 63 GLU N N 15 115.265 0.000 . 1 . . . . . 63 E N . 50331 1 704 . 1 . 1 64 64 LYS H H 1 7.517 0.003 . 1 . . . . . 64 K HN . 50331 1 705 . 1 . 1 64 64 LYS HA H 1 4.068 0.027 . 1 . . . . . 64 K HA . 50331 1 706 . 1 . 1 64 64 LYS HB2 H 1 1.827 0.000 . 1 . . . . . 64 K HB2 . 50331 1 707 . 1 . 1 64 64 LYS HB3 H 1 1.827 0.000 . 1 . . . . . 64 K HB3 . 50331 1 708 . 1 . 1 64 64 LYS HG2 H 1 1.675 0.000 . 1 . . . . . 64 K HG2 . 50331 1 709 . 1 . 1 64 64 LYS HG3 H 1 1.675 0.000 . 1 . . . . . 64 K HG3 . 50331 1 710 . 1 . 1 64 64 LYS HD2 H 1 1.377 0.000 . 1 . . . . . 64 K HD2 . 50331 1 711 . 1 . 1 64 64 LYS HD3 H 1 1.377 0.000 . 1 . . . . . 64 K HD3 . 50331 1 712 . 1 . 1 64 64 LYS HE2 H 1 3.135 0.000 . 1 . . . . . 64 K HE2 . 50331 1 713 . 1 . 1 64 64 LYS HE3 H 1 3.075 0.000 . 1 . . . . . 64 K HE3 . 50331 1 714 . 1 . 1 64 64 LYS CA C 13 56.615 0.037 . 1 . . . . . 64 K CA . 50331 1 715 . 1 . 1 64 64 LYS CB C 13 32.391 0.000 . 1 . . . . . 64 K CB . 50331 1 716 . 1 . 1 64 64 LYS CG C 13 24.839 0.000 . 1 . . . . . 64 K CG . 50331 1 717 . 1 . 1 64 64 LYS CD C 13 28.637 0.000 . 1 . . . . . 64 K CD . 50331 1 718 . 1 . 1 64 64 LYS CE C 13 42.257 0.000 . 1 . . . . . 64 K CE . 50331 1 719 . 1 . 1 64 64 LYS N N 15 116.274 0.000 . 1 . . . . . 64 K N . 50331 1 720 . 1 . 1 65 65 PHE H H 1 7.931 0.002 . 1 . . . . . 65 F HN . 50331 1 721 . 1 . 1 65 65 PHE HA H 1 4.387 0.005 . 1 . . . . . 65 F HA . 50331 1 722 . 1 . 1 65 65 PHE HB2 H 1 3.247 0.000 . 1 . . . . . 65 F HB2 . 50331 1 723 . 1 . 1 65 65 PHE HB3 H 1 2.798 0.000 . 1 . . . . . 65 F HB3 . 50331 1 724 . 1 . 1 65 65 PHE CA C 13 60.334 0.027 . 1 . . . . . 65 F CA . 50331 1 725 . 1 . 1 65 65 PHE CB C 13 41.428 0.000 . 1 . . . . . 65 F CB . 50331 1 726 . 1 . 1 65 65 PHE N N 15 117.983 0.000 . 1 . . . . . 65 F N . 50331 1 727 . 1 . 1 66 66 LEU H H 1 7.367 0.003 . 1 . . . . . 66 L HN . 50331 1 728 . 1 . 1 66 66 LEU HA H 1 4.192 0.019 . 1 . . . . . 66 L HA . 50331 1 729 . 1 . 1 66 66 LEU HB2 H 1 1.815 0.000 . 1 . . . . . 66 L HB2 . 50331 1 730 . 1 . 1 66 66 LEU HB3 H 1 1.815 0.000 . 1 . . . . . 66 L HB3 . 50331 1 731 . 1 . 1 66 66 LEU HG H 1 1.616 0.000 . 1 . . . . . 66 L HG . 50331 1 732 . 1 . 1 66 66 LEU HD11 H 1 0.815 0.000 . 1 . . . . . 66 L HD11 . 50331 1 733 . 1 . 1 66 66 LEU HD12 H 1 0.815 0.000 . 1 . . . . . 66 L HD12 . 50331 1 734 . 1 . 1 66 66 LEU HD13 H 1 0.815 0.000 . 1 . . . . . 66 L HD13 . 50331 1 735 . 1 . 1 66 66 LEU HD21 H 1 0.755 0.000 . 1 . . . . . 66 L HD21 . 50331 1 736 . 1 . 1 66 66 LEU HD22 H 1 0.755 0.000 . 1 . . . . . 66 L HD22 . 50331 1 737 . 1 . 1 66 66 LEU HD23 H 1 0.755 0.000 . 1 . . . . . 66 L HD23 . 50331 1 738 . 1 . 1 66 66 LEU CA C 13 57.100 0.000 . 1 . . . . . 66 L CA . 50331 1 739 . 1 . 1 66 66 LEU N N 15 126.977 0.000 . 1 . . . . . 66 L N . 50331 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50331 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Chemical Shifts CXCL1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50331 2 2 '2D 1H-13C HSQC' . . . 50331 2 3 '3D CBCA(CO)NH' . . . 50331 2 4 '3D C(CO)NH' . . . 50331 2 5 '3D HNCO' . . . 50331 2 6 '3D HNCA' . . . 50331 2 7 '3D HNCACB' . . . 50331 2 8 '3D HCCH-TOCSY' . . . 50331 2 9 '3D 1H-13C NOESY aliphatic' . . . 50331 2 10 '3D 1H-13C NOESY aromatic' . . . 50331 2 11 '3D 1H-15N NOESY' . . . 50331 2 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 1 $software_1 . . 50331 2 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 . 2 . 2 1 1 MET H H 1 8.196 0.008 . 1 . . . . . 1 M H . 50331 2 2 . 2 . 2 1 1 MET HA H 1 4.978 0.000 . 1 . . . . . 1 M HA . 50331 2 3 . 2 . 2 1 1 MET HB2 H 1 2.410 0.000 . 1 . . . . . 1 M HB2 . 50331 2 4 . 2 . 2 1 1 MET HB3 H 1 2.738 0.000 . 1 . . . . . 1 M HB3 . 50331 2 5 . 2 . 2 1 1 MET C C 13 173.395 0.000 . 1 . . . . . 1 M C . 50331 2 6 . 2 . 2 1 1 MET CA C 13 52.138 0.042 . 1 . . . . . 1 M CA . 50331 2 7 . 2 . 2 1 1 MET CB C 13 30.141 0.096 . 1 . . . . . 1 M CB . 50331 2 8 . 2 . 2 1 1 MET N N 15 115.559 0.156 . 1 . . . . . 1 M N . 50331 2 9 . 2 . 2 2 2 SER H H 1 8.101 0.003 . 1 . . . . . 2 S HN . 50331 2 10 . 2 . 2 2 2 SER HA H 1 4.137 0.000 . 1 . . . . . 2 S HA . 50331 2 11 . 2 . 2 2 2 SER HB2 H 1 3.812 0.000 . 1 . . . . . 2 S HB2 . 50331 2 12 . 2 . 2 2 2 SER HB3 H 1 3.482 0.000 . 1 . . . . . 2 S HB3 . 50331 2 13 . 2 . 2 2 2 SER CA C 13 58.112 0.030 . 1 . . . . . 2 S CA . 50331 2 14 . 2 . 2 2 2 SER CB C 13 64.521 0.000 . 1 . . . . . 2 S CB . 50331 2 15 . 2 . 2 2 2 SER N N 15 117.791 0.000 . 1 . . . . . 2 S N . 50331 2 16 . 2 . 2 3 3 ASN H H 1 8.626 0.003 . 1 . . . . . 3 N HN . 50331 2 17 . 2 . 2 3 3 ASN HA H 1 4.739 0.008 . 1 . . . . . 3 N HA . 50331 2 18 . 2 . 2 3 3 ASN HB2 H 1 2.811 0.000 . 1 . . . . . 3 N HB2 . 50331 2 19 . 2 . 2 3 3 ASN HB3 H 1 2.811 0.000 . 1 . . . . . 3 N HB3 . 50331 2 20 . 2 . 2 3 3 ASN HD21 H 1 7.754 0.000 . 1 . . . . . 3 N HD21 . 50331 2 21 . 2 . 2 3 3 ASN HD22 H 1 7.052 0.000 . 1 . . . . . 3 N HD22 . 50331 2 22 . 2 . 2 3 3 ASN CA C 13 58.205 0.008 . 1 . . . . . 3 N CA . 50331 2 23 . 2 . 2 3 3 ASN CB C 13 38.808 0.000 . 1 . . . . . 3 N CB . 50331 2 24 . 2 . 2 3 3 ASN N N 15 121.006 0.000 . 1 . . . . . 3 N N . 50331 2 25 . 2 . 2 4 4 ILE H H 1 8.175 0.000 . 1 . . . . . 4 I HN . 50331 2 26 . 2 . 2 4 4 ILE HA H 1 4.228 0.009 . 1 . . . . . 4 I HA . 50331 2 27 . 2 . 2 4 4 ILE HB H 1 1.909 0.000 . 1 . . . . . 4 I HB . 50331 2 28 . 2 . 2 4 4 ILE HG12 H 1 1.184 0.000 . 1 . . . . . 4 I HG12 . 50331 2 29 . 2 . 2 4 4 ILE HG13 H 1 1.430 0.000 . 1 . . . . . 4 I HG13 . 50331 2 30 . 2 . 2 4 4 ILE HG21 H 1 0.885 0.000 . 1 . . . . . 4 I HG21 . 50331 2 31 . 2 . 2 4 4 ILE HG22 H 1 0.885 0.000 . 1 . . . . . 4 I HG22 . 50331 2 32 . 2 . 2 4 4 ILE HG23 H 1 0.885 0.000 . 1 . . . . . 4 I HG23 . 50331 2 33 . 2 . 2 4 4 ILE HD11 H 1 0.449 0.000 . 1 . . . . . 4 I HD11 . 50331 2 34 . 2 . 2 4 4 ILE HD12 H 1 0.449 0.000 . 1 . . . . . 4 I HD12 . 50331 2 35 . 2 . 2 4 4 ILE HD13 H 1 0.449 0.000 . 1 . . . . . 4 I HD13 . 50331 2 36 . 2 . 2 4 4 ILE CA C 13 59.997 0.007 . 1 . . . . . 4 I CA . 50331 2 37 . 2 . 2 4 4 ILE CB C 13 38.503 0.000 . 1 . . . . . 4 I CB . 50331 2 38 . 2 . 2 4 4 ILE CG1 C 13 27.632 0.000 . 1 . . . . . 4 I CG1 . 50331 2 39 . 2 . 2 4 4 ILE CG2 C 13 17.243 0.000 . 1 . . . . . 4 I CG2 . 50331 2 40 . 2 . 2 4 4 ILE CD1 C 13 14.449 0.000 . 1 . . . . . 4 I CD1 . 50331 2 41 . 2 . 2 4 4 ILE N N 15 120.779 0.000 . 1 . . . . . 4 I N . 50331 2 42 . 2 . 2 5 5 THR H H 1 8.144 0.000 . 1 . . . . . 5 T HN . 50331 2 43 . 2 . 2 5 5 THR HA H 1 4.320 0.008 . 1 . . . . . 5 T HA . 50331 2 44 . 2 . 2 5 5 THR HB H 1 4.229 0.000 . 1 . . . . . 5 T HB . 50331 2 45 . 2 . 2 5 5 THR HG21 H 1 1.185 0.000 . 1 . . . . . 5 T HG21 . 50331 2 46 . 2 . 2 5 5 THR HG22 H 1 1.185 0.000 . 1 . . . . . 5 T HG22 . 50331 2 47 . 2 . 2 5 5 THR HG23 H 1 1.185 0.000 . 1 . . . . . 5 T HG23 . 50331 2 48 . 2 . 2 5 5 THR CA C 13 63.754 0.011 . 1 . . . . . 5 T CA . 50331 2 49 . 2 . 2 5 5 THR CB C 13 69.105 0.000 . 1 . . . . . 5 T CB . 50331 2 50 . 2 . 2 5 5 THR CG2 C 13 22.307 0.000 . 1 . . . . . 5 T CG2 . 50331 2 51 . 2 . 2 5 5 THR N N 15 116.929 0.000 . 1 . . . . . 5 T N . 50331 2 52 . 2 . 2 6 6 ASP H H 1 8.116 0.100 . 1 . . . . . 6 D HN . 50331 2 53 . 2 . 2 6 6 ASP HA H 1 4.816 0.000 . 1 . . . . . 6 D HA . 50331 2 54 . 2 . 2 6 6 ASP HB2 H 1 2.750 0.000 . 1 . . . . . 6 D HB2 . 50331 2 55 . 2 . 2 6 6 ASP HB3 H 1 2.570 0.000 . 1 . . . . . 6 D HB3 . 50331 2 56 . 2 . 2 6 6 ASP CA C 13 54.335 0.009 . 1 . . . . . 6 D CA . 50331 2 57 . 2 . 2 6 6 ASP CB C 13 40.467 0.000 . 1 . . . . . 6 D CB . 50331 2 58 . 2 . 2 6 6 ASP N N 15 123.953 0.000 . 1 . . . . . 6 D N . 50331 2 59 . 2 . 2 7 7 PRO HA H 1 4.010 0.014 . 1 . . . . . 7 P HA . 50331 2 60 . 2 . 2 7 7 PRO HB2 H 1 1.840 0.000 . 1 . . . . . 7 P HB2 . 50331 2 61 . 2 . 2 7 7 PRO HB3 H 1 1.840 0.000 . 1 . . . . . 7 P HB3 . 50331 2 62 . 2 . 2 7 7 PRO HG2 H 1 1.397 0.000 . 1 . . . . . 7 P HG2 . 50331 2 63 . 2 . 2 7 7 PRO HG3 H 1 1.397 0.000 . 1 . . . . . 7 P HG3 . 50331 2 64 . 2 . 2 7 7 PRO HD2 H 1 4.297 0.000 . 1 . . . . . 7 P HD2 . 50331 2 65 . 2 . 2 7 7 PRO HD3 H 1 4.297 0.000 . 1 . . . . . 7 P HD3 . 50331 2 66 . 2 . 2 7 7 PRO CA C 13 63.154 0.008 . 1 . . . . . 7 P CA . 50331 2 67 . 2 . 2 7 7 PRO CB C 13 32.478 0.000 . 1 . . . . . 7 P CB . 50331 2 68 . 2 . 2 7 7 PRO CG C 13 27.196 0.000 . 1 . . . . . 7 P CG . 50331 2 69 . 2 . 2 7 7 PRO CD C 13 51.425 0.000 . 1 . . . . . 7 P CD . 50331 2 70 . 2 . 2 8 8 GLN H H 1 8.416 0.000 . 1 . . . . . 8 Q HN . 50331 2 71 . 2 . 2 8 8 GLN HA H 1 4.199 0.003 . 1 . . . . . 8 Q HA . 50331 2 72 . 2 . 2 8 8 GLN HB2 H 1 1.938 0.000 . 1 . . . . . 8 Q HB2 . 50331 2 73 . 2 . 2 8 8 GLN HB3 H 1 1.938 0.000 . 1 . . . . . 8 Q HB3 . 50331 2 74 . 2 . 2 8 8 GLN HG2 H 1 2.388 0.000 . 1 . . . . . 8 Q HG2 . 50331 2 75 . 2 . 2 8 8 GLN HG3 H 1 2.388 0.000 . 1 . . . . . 8 Q HG3 . 50331 2 76 . 2 . 2 8 8 GLN CA C 13 58.802 0.000 . 1 . . . . . 8 Q CA . 50331 2 77 . 2 . 2 8 8 GLN CB C 13 27.982 0.000 . 1 . . . . . 8 Q CB . 50331 2 78 . 2 . 2 8 8 GLN CG C 13 33.351 0.000 . 1 . . . . . 8 Q CG . 50331 2 79 . 2 . 2 8 8 GLN N N 15 118.402 0.000 . 1 . . . . . 8 Q N . 50331 2 80 . 2 . 2 9 9 MET H H 1 8.024 0.008 . 1 . . . . . 9 M H . 50331 2 81 . 2 . 2 9 9 MET HA H 1 4.351 0.000 . 1 . . . . . 9 M HA . 50331 2 82 . 2 . 2 9 9 MET HB2 H 1 1.923 0.000 . 1 . . . . . 9 M HB2 . 50331 2 83 . 2 . 2 9 9 MET HB3 H 1 2.388 0.000 . 1 . . . . . 9 M HB3 . 50331 2 84 . 2 . 2 9 9 MET C C 13 173.395 0.000 . 1 . . . . . 9 M C . 50331 2 85 . 2 . 2 9 9 MET CA C 13 52.138 0.042 . 1 . . . . . 9 M CA . 50331 2 86 . 2 . 2 9 9 MET CB C 13 30.141 0.096 . 1 . . . . . 9 M CB . 50331 2 87 . 2 . 2 9 9 MET N N 15 119.471 0.156 . 1 . . . . . 9 M N . 50331 2 88 . 2 . 2 10 10 TRP H H 1 7.783 0.002 . 1 . . . . . 10 W HN . 50331 2 89 . 2 . 2 10 10 TRP HA H 1 4.621 0.003 . 1 . . . . . 10 W HA . 50331 2 90 . 2 . 2 10 10 TRP HB2 H 1 3.113 0.000 . 1 . . . . . 10 W HB2 . 50331 2 91 . 2 . 2 10 10 TRP HB3 H 1 3.113 0.000 . 1 . . . . . 10 W HB3 . 50331 2 92 . 2 . 2 10 10 TRP CA C 13 60.966 0.011 . 1 . . . . . 10 W CA . 50331 2 93 . 2 . 2 10 10 TRP CB C 13 26.628 0.000 . 1 . . . . . 10 W CB . 50331 2 94 . 2 . 2 10 10 TRP N N 15 124.874 0.000 . 1 . . . . . 10 W N . 50331 2 95 . 2 . 2 11 11 ASP H H 1 8.085 1.400 . 1 . . . . . 11 D HN . 50331 2 96 . 2 . 2 11 11 ASP HA H 1 4.559 0.000 . 1 . . . . . 11 D HA . 50331 2 97 . 2 . 2 11 11 ASP HB2 H 1 2.534 0.000 . 1 . . . . . 11 D HB2 . 50331 2 98 . 2 . 2 11 11 ASP HB3 H 1 2.481 0.000 . 1 . . . . . 11 D HB3 . 50331 2 99 . 2 . 2 11 11 ASP CA C 13 54.335 0.009 . 1 . . . . . 11 D CA . 50331 2 100 . 2 . 2 11 11 ASP CB C 13 40.467 0.000 . 1 . . . . . 11 D CB . 50331 2 101 . 2 . 2 11 11 ASP N N 15 119.989 0.000 . 1 . . . . . 11 D N . 50331 2 102 . 2 . 2 12 12 PHE H H 1 7.938 0.002 . 1 . . . . . 12 F HN . 50331 2 103 . 2 . 2 12 12 PHE HA H 1 4.470 0.004 . 1 . . . . . 12 F HA . 50331 2 104 . 2 . 2 12 12 PHE HB2 H 1 3.056 0.000 . 1 . . . . . 12 F HB2 . 50331 2 105 . 2 . 2 12 12 PHE HB3 H 1 2.875 0.000 . 1 . . . . . 12 F HB3 . 50331 2 106 . 2 . 2 12 12 PHE CA C 13 60.307 0.013 . 1 . . . . . 12 F CA . 50331 2 107 . 2 . 2 12 12 PHE CB C 13 39.856 0.000 . 1 . . . . . 12 F CB . 50331 2 108 . 2 . 2 12 12 PHE N N 15 117.520 0.000 . 1 . . . . . 12 F N . 50331 2 109 . 2 . 2 13 13 ASP H H 1 8.324 1.400 . 1 . . . . . 13 D HN . 50331 2 110 . 2 . 2 13 13 ASP HA H 1 4.560 0.000 . 1 . . . . . 13 D HA . 50331 2 111 . 2 . 2 13 13 ASP HB2 H 1 2.570 0.000 . 1 . . . . . 13 D HB2 . 50331 2 112 . 2 . 2 13 13 ASP HB3 H 1 2.570 0.000 . 1 . . . . . 13 D HB3 . 50331 2 113 . 2 . 2 13 13 ASP CA C 13 54.335 0.009 . 1 . . . . . 13 D CA . 50331 2 114 . 2 . 2 13 13 ASP CB C 13 40.467 0.000 . 1 . . . . . 13 D CB . 50331 2 115 . 2 . 2 13 13 ASP N N 15 120.552 0.000 . 1 . . . . . 13 D N . 50331 2 116 . 2 . 2 14 14 ASP H H 1 8.263 1.400 . 1 . . . . . 14 D HN . 50331 2 117 . 2 . 2 14 14 ASP HA H 1 4.531 0.000 . 1 . . . . . 14 D HA . 50331 2 118 . 2 . 2 14 14 ASP HB2 H 1 2.719 0.000 . 1 . . . . . 14 D HB2 . 50331 2 119 . 2 . 2 14 14 ASP HB3 H 1 2.634 0.000 . 1 . . . . . 14 D HB3 . 50331 2 120 . 2 . 2 14 14 ASP CA C 13 54.335 0.009 . 1 . . . . . 14 D CA . 50331 2 121 . 2 . 2 14 14 ASP CB C 13 40.467 0.000 . 1 . . . . . 14 D CB . 50331 2 122 . 2 . 2 14 14 ASP N N 15 119.462 0.000 . 1 . . . . . 14 D N . 50331 2 123 . 2 . 2 15 15 LEU H H 1 8.051 0.002 . 1 . . . . . 15 L HN . 50331 2 124 . 2 . 2 15 15 LEU HA H 1 4.200 0.000 . 1 . . . . . 15 L HA . 50331 2 125 . 2 . 2 15 15 LEU HB2 H 1 1.607 0.031 . 1 . . . . . 15 L HB2 . 50331 2 126 . 2 . 2 15 15 LEU HB3 H 1 1.607 0.031 . 1 . . . . . 15 L HB3 . 50331 2 127 . 2 . 2 15 15 LEU HG H 1 1.427 0.000 . 1 . . . . . 15 L HG . 50331 2 128 . 2 . 2 15 15 LEU HD11 H 1 0.905 0.000 . 1 . . . . . 15 L HD11 . 50331 2 129 . 2 . 2 15 15 LEU HD12 H 1 0.905 0.000 . 1 . . . . . 15 L HD12 . 50331 2 130 . 2 . 2 15 15 LEU HD13 H 1 0.905 0.000 . 1 . . . . . 15 L HD13 . 50331 2 131 . 2 . 2 15 15 LEU HD21 H 1 0.381 0.000 . 1 . . . . . 15 L HD21 . 50331 2 132 . 2 . 2 15 15 LEU HD22 H 1 0.381 0.000 . 1 . . . . . 15 L HD22 . 50331 2 133 . 2 . 2 15 15 LEU HD23 H 1 0.381 0.000 . 1 . . . . . 15 L HD23 . 50331 2 134 . 2 . 2 15 15 LEU CA C 13 54.917 0.000 . 1 . . . . . 15 L CA . 50331 2 135 . 2 . 2 15 15 LEU CB C 13 45.809 0.182 . 1 . . . . . 15 L CB . 50331 2 136 . 2 . 2 15 15 LEU CD1 C 13 27.371 0.000 . 1 . . . . . 15 L CD1 . 50331 2 137 . 2 . 2 15 15 LEU CD2 C 13 26.410 0.000 . 1 . . . . . 15 L CD2 . 50331 2 138 . 2 . 2 15 15 LEU N N 15 121.348 0.000 . 1 . . . . . 15 L N . 50331 2 139 . 2 . 2 16 16 ASN H H 1 8.146 0.003 . 1 . . . . . 16 N HN . 50331 2 140 . 2 . 2 16 16 ASN HA H 1 4.558 0.008 . 1 . . . . . 16 N HA . 50331 2 141 . 2 . 2 16 16 ASN HB2 H 1 2.632 0.000 . 1 . . . . . 16 N HB2 . 50331 2 142 . 2 . 2 16 16 ASN HB3 H 1 2.632 0.000 . 1 . . . . . 16 N HB3 . 50331 2 143 . 2 . 2 16 16 ASN HD21 H 1 7.754 0.000 . 1 . . . . . 16 N HD21 . 50331 2 144 . 2 . 2 16 16 ASN HD22 H 1 7.052 0.000 . 1 . . . . . 16 N HD22 . 50331 2 145 . 2 . 2 16 16 ASN CA C 13 58.205 0.008 . 1 . . . . . 16 N CA . 50331 2 146 . 2 . 2 16 16 ASN CB C 13 38.808 0.000 . 1 . . . . . 16 N CB . 50331 2 147 . 2 . 2 16 16 ASN N N 15 117.612 0.000 . 1 . . . . . 16 N N . 50331 2 148 . 2 . 2 17 17 PHE H H 1 7.820 0.002 . 1 . . . . . 17 F HN . 50331 2 149 . 2 . 2 17 17 PHE HA H 1 4.651 0.004 . 1 . . . . . 17 F HA . 50331 2 150 . 2 . 2 17 17 PHE HB2 H 1 3.084 0.000 . 1 . . . . . 17 F HB2 . 50331 2 151 . 2 . 2 17 17 PHE HB3 H 1 2.903 0.000 . 1 . . . . . 17 F HB3 . 50331 2 152 . 2 . 2 17 17 PHE CA C 13 60.307 0.013 . 1 . . . . . 17 F CA . 50331 2 153 . 2 . 2 17 17 PHE CB C 13 39.856 0.000 . 1 . . . . . 17 F CB . 50331 2 154 . 2 . 2 17 17 PHE N N 15 119.875 0.000 . 1 . . . . . 17 F N . 50331 2 155 . 2 . 2 18 18 THR H H 1 8.638 0.000 . 1 . . . . . 18 T HN . 50331 2 156 . 2 . 2 18 18 THR HA H 1 4.375 0.008 . 1 . . . . . 18 T HA . 50331 2 157 . 2 . 2 18 18 THR HB H 1 4.263 0.000 . 1 . . . . . 18 T HB . 50331 2 158 . 2 . 2 18 18 THR HG21 H 1 1.185 0.000 . 1 . . . . . 18 T HG21 . 50331 2 159 . 2 . 2 18 18 THR HG22 H 1 1.185 0.000 . 1 . . . . . 18 T HG22 . 50331 2 160 . 2 . 2 18 18 THR HG23 H 1 1.185 0.000 . 1 . . . . . 18 T HG23 . 50331 2 161 . 2 . 2 18 18 THR CA C 13 63.754 0.011 . 1 . . . . . 18 T CA . 50331 2 162 . 2 . 2 18 18 THR CB C 13 69.105 0.000 . 1 . . . . . 18 T CB . 50331 2 163 . 2 . 2 18 18 THR CG2 C 13 22.307 0.000 . 1 . . . . . 18 T CG2 . 50331 2 164 . 2 . 2 18 18 THR N N 15 113.639 0.000 . 1 . . . . . 18 T N . 50331 2 165 . 2 . 2 19 19 GLY H H 1 7.935 0.003 . 1 . . . . . 19 G HN . 50331 2 166 . 2 . 2 19 19 GLY HA2 H 1 3.989 0.003 . 1 . . . . . 19 G HA2 . 50331 2 167 . 2 . 2 19 19 GLY HA3 H 1 3.989 0.000 . 1 . . . . . 19 G HA3 . 50331 2 168 . 2 . 2 19 19 GLY CA C 13 45.700 0.000 . 1 . . . . . 19 G CA . 50331 2 169 . 2 . 2 19 19 GLY N N 15 109.405 0.000 . 1 . . . . . 19 G N . 50331 2 170 . 2 . 2 20 20 MET H H 1 8.129 0.008 . 1 . . . . . 20 M HN . 50331 2 171 . 2 . 2 20 20 MET HA H 1 4.529 0.000 . 1 . . . . . 20 M HA . 50331 2 172 . 2 . 2 20 20 MET HB2 H 1 2.432 0.000 . 1 . . . . . 20 M HB2 . 50331 2 173 . 2 . 2 20 20 MET HB3 H 1 1.755 0.000 . 1 . . . . . 20 M HB3 . 50331 2 174 . 2 . 2 20 20 MET C C 13 173.395 0.000 . 1 . . . . . 20 M C . 50331 2 175 . 2 . 2 20 20 MET CA C 13 52.138 0.042 . 1 . . . . . 20 M CA . 50331 2 176 . 2 . 2 20 20 MET CB C 13 30.141 0.096 . 1 . . . . . 20 M CB . 50331 2 177 . 2 . 2 20 20 MET N N 15 119.873 0.156 . 1 . . . . . 20 M N . 50331 2 178 . 2 . 2 21 21 PRO HA H 1 4.010 0.014 . 1 . . . . . 21 P HA . 50331 2 179 . 2 . 2 21 21 PRO HB2 H 1 1.840 0.000 . 1 . . . . . 21 P HB2 . 50331 2 180 . 2 . 2 21 21 PRO HB3 H 1 1.840 0.000 . 1 . . . . . 21 P HB3 . 50331 2 181 . 2 . 2 21 21 PRO HG2 H 1 1.397 0.000 . 1 . . . . . 21 P HG2 . 50331 2 182 . 2 . 2 21 21 PRO HG3 H 1 1.397 0.000 . 1 . . . . . 21 P HG3 . 50331 2 183 . 2 . 2 21 21 PRO HD2 H 1 4.297 0.000 . 1 . . . . . 21 P HD2 . 50331 2 184 . 2 . 2 21 21 PRO HD3 H 1 4.297 0.000 . 1 . . . . . 21 P HD3 . 50331 2 185 . 2 . 2 21 21 PRO CA C 13 63.154 0.008 . 1 . . . . . 21 P CA . 50331 2 186 . 2 . 2 21 21 PRO CB C 13 32.478 0.000 . 1 . . . . . 21 P CB . 50331 2 187 . 2 . 2 21 21 PRO CG C 13 27.196 0.000 . 1 . . . . . 21 P CG . 50331 2 188 . 2 . 2 21 21 PRO CD C 13 51.425 0.000 . 1 . . . . . 21 P CD . 50331 2 189 . 2 . 2 22 22 PRO HA H 1 4.010 0.014 . 1 . . . . . 22 P HA . 50331 2 190 . 2 . 2 22 22 PRO HB2 H 1 1.840 0.000 . 1 . . . . . 22 P HB2 . 50331 2 191 . 2 . 2 22 22 PRO HB3 H 1 1.840 0.000 . 1 . . . . . 22 P HB3 . 50331 2 192 . 2 . 2 22 22 PRO HG2 H 1 1.397 0.000 . 1 . . . . . 22 P HG2 . 50331 2 193 . 2 . 2 22 22 PRO HG3 H 1 1.397 0.000 . 1 . . . . . 22 P HG3 . 50331 2 194 . 2 . 2 22 22 PRO HD2 H 1 4.297 0.000 . 1 . . . . . 22 P HD2 . 50331 2 195 . 2 . 2 22 22 PRO HD3 H 1 4.297 0.000 . 1 . . . . . 22 P HD3 . 50331 2 196 . 2 . 2 22 22 PRO CA C 13 63.154 0.008 . 1 . . . . . 22 P CA . 50331 2 197 . 2 . 2 22 22 PRO CB C 13 32.478 0.000 . 1 . . . . . 22 P CB . 50331 2 198 . 2 . 2 22 22 PRO CG C 13 27.196 0.000 . 1 . . . . . 22 P CG . 50331 2 199 . 2 . 2 22 22 PRO CD C 13 51.425 0.000 . 1 . . . . . 22 P CD . 50331 2 200 . 2 . 2 23 23 ALA H H 1 8.417 0.000 . 1 . . . . . 23 A HN . 50331 2 201 . 2 . 2 23 23 ALA HA H 1 4.258 0.006 . 1 . . . . . 23 A HA . 50331 2 202 . 2 . 2 23 23 ALA HB1 H 1 1.336 0.000 . 1 . . . . . 23 A HB1 . 50331 2 203 . 2 . 2 23 23 ALA HB2 H 1 1.336 0.000 . 1 . . . . . 23 A HB2 . 50331 2 204 . 2 . 2 23 23 ALA HB3 H 1 1.336 0.000 . 1 . . . . . 23 A HB3 . 50331 2 205 . 2 . 2 23 23 ALA CA C 13 54.727 0.010 . 1 . . . . . 23 A CA . 50331 2 206 . 2 . 2 23 23 ALA CB C 13 19.120 0.000 . 1 . . . . . 23 A CB . 50331 2 207 . 2 . 2 23 23 ALA N N 15 124.630 0.000 . 1 . . . . . 23 A N . 50331 2 208 . 2 . 2 24 24 ASP H H 1 8.263 1.400 . 1 . . . . . 24 D HN . 50331 2 209 . 2 . 2 24 24 ASP HA H 1 4.531 0.000 . 1 . . . . . 24 D HA . 50331 2 210 . 2 . 2 24 24 ASP HB2 H 1 2.719 0.000 . 1 . . . . . 24 D HB2 . 50331 2 211 . 2 . 2 24 24 ASP HB3 H 1 2.634 0.000 . 1 . . . . . 24 D HB3 . 50331 2 212 . 2 . 2 24 24 ASP CA C 13 54.335 0.009 . 1 . . . . . 24 D CA . 50331 2 213 . 2 . 2 24 24 ASP CB C 13 40.467 0.000 . 1 . . . . . 24 D CB . 50331 2 214 . 2 . 2 24 24 ASP N N 15 119.417 0.000 . 1 . . . . . 24 D N . 50331 2 215 . 2 . 2 25 25 GLU H H 1 8.447 0.004 . 1 . . . . . 25 E HN . 50331 2 216 . 2 . 2 25 25 GLU HA H 1 4.289 0.005 . 1 . . . . . 25 E HA . 50331 2 217 . 2 . 2 25 25 GLU HB2 H 1 2.089 0.000 . 1 . . . . . 25 E HB2 . 50331 2 218 . 2 . 2 25 25 GLU HB3 H 1 1.908 0.000 . 1 . . . . . 25 E HB3 . 50331 2 219 . 2 . 2 25 25 GLU HG2 H 1 2.270 0.000 . 1 . . . . . 25 E HG2 . 50331 2 220 . 2 . 2 25 25 GLU HG3 H 1 2.270 0.000 . 1 . . . . . 25 E HG3 . 50331 2 221 . 2 . 2 25 25 GLU CA C 13 55.905 0.009 . 1 . . . . . 25 E CA . 50331 2 222 . 2 . 2 25 25 GLU CB C 13 32.129 0.000 . 1 . . . . . 25 E CB . 50331 2 223 . 2 . 2 25 25 GLU CG C 13 39.201 0.000 . 1 . . . . . 25 E CG . 50331 2 224 . 2 . 2 25 25 GLU N N 15 120.327 0.000 . 1 . . . . . 25 E N . 50331 2 225 . 2 . 2 26 26 ASP H H 1 8.324 1.400 . 1 . . . . . 26 D HN . 50331 2 226 . 2 . 2 26 26 ASP HA H 1 4.560 0.000 . 1 . . . . . 26 D HA . 50331 2 227 . 2 . 2 26 26 ASP HB2 H 1 2.570 0.000 . 1 . . . . . 26 D HB2 . 50331 2 228 . 2 . 2 26 26 ASP HB3 H 1 2.70 0.000 . 1 . . . . . 26 D HB3 . 50331 2 229 . 2 . 2 26 26 ASP CA C 13 54.335 0.009 . 1 . . . . . 26 D CA . 50331 2 230 . 2 . 2 26 26 ASP CB C 13 40.467 0.000 . 1 . . . . . 26 D CB . 50331 2 231 . 2 . 2 26 26 ASP N N 15 120.548 0.000 . 1 . . . . . 26 D N . 50331 2 232 . 2 . 2 27 27 TYR H H 1 9.003 0.000 . 1 . . . . . 27 Y HN . 50331 2 233 . 2 . 2 27 27 TYR HA H 1 4.560 0.003 . 1 . . . . . 27 Y HA . 50331 2 234 . 2 . 2 27 27 TYR HB2 H 1 2.570 0.000 . 1 . . . . . 27 Y HB2 . 50331 2 235 . 2 . 2 27 27 TYR HB3 H 1 2.570 0.000 . 1 . . . . . 27 Y HB3 . 50331 2 236 . 2 . 2 27 27 TYR CA C 13 59.712 0.004 . 1 . . . . . 27 Y CA . 50331 2 237 . 2 . 2 27 27 TYR CB C 13 40.947 0.000 . 1 . . . . . 27 Y CB . 50331 2 238 . 2 . 2 27 27 TYR N N 15 120.095 0.000 . 1 . . . . . 27 Y N . 50331 2 239 . 2 . 2 28 28 SER H H 1 8.024 0.000 . 1 . . . . . 28 S HN . 50331 2 240 . 2 . 2 28 28 SER HA H 1 4.740 0.000 . 1 . . . . . 28 S HA . 50331 2 241 . 2 . 2 28 28 SER HB2 H 1 3.778 0.032 . 1 . . . . . 28 S HB2 . 50331 2 242 . 2 . 2 28 28 SER HB3 H 1 3.856 0.032 . 1 . . . . . 28 S HB3 . 50331 2 243 . 2 . 2 28 28 SER CA C 13 59.283 0.000 . 1 . . . . . 28 S CA . 50331 2 244 . 2 . 2 28 28 SER CB C 13 65.555 0.021 . 1 . . . . . 28 S CB . 50331 2 245 . 2 . 2 28 28 SER N N 15 119.987 0.000 . 1 . . . . . 28 S N . 50331 2 246 . 2 . 2 29 29 PRO HA H 1 4.753 0.011 . 1 . . . . . 29 P HA . 50331 2 247 . 2 . 2 29 29 PRO HB2 H 1 0.997 0.000 . 1 . . . . . 29 P HB2 . 50331 2 248 . 2 . 2 29 29 PRO HB3 H 1 0.997 0.000 . 1 . . . . . 29 P HB3 . 50331 2 249 . 2 . 2 29 29 PRO HG2 H 1 1.348 0.000 . 1 . . . . . 29 P HG2 . 50331 2 250 . 2 . 2 29 29 PRO HG3 H 1 1.680 0.000 . 1 . . . . . 29 P HG3 . 50331 2 251 . 2 . 2 29 29 PRO HD2 H 1 3.460 0.000 . 1 . . . . . 29 P HD2 . 50331 2 252 . 2 . 2 29 29 PRO HD3 H 1 3.460 0.000 . 1 . . . . . 29 P HD3 . 50331 2 253 . 2 . 2 29 29 PRO CA C 13 61.640 0.000 . 1 . . . . . 29 P CA . 50331 2 254 . 2 . 2 29 29 PRO CB C 13 31.780 0.000 . 1 . . . . . 29 P CB . 50331 2 255 . 2 . 2 29 29 PRO CG C 13 26.847 0.000 . 1 . . . . . 29 P CG . 50331 2 256 . 2 . 2 29 29 PRO CD C 13 50.202 0.000 . 1 . . . . . 29 P CD . 50331 2 stop_ save_