data_7229 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7229 _Entry.Title ; Solution structure of Brak/CXCL14 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-07-14 _Entry.Accession_date 2006-07-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 B. Volkman . F. . 7229 2 F. Peterson . C. . 7229 3 S. Schwarze . R. . 7229 4 A. Harder . G. . 7229 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7229 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 325 7229 '15N chemical shifts' 71 7229 '1H chemical shifts' 518 7229 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2006-10-19 . original author 'original release' 7229 1 . . 2007-01-04 . update author 'update the entry citation' 7229 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2HDL 'BMRB Entry Tracking System' 7229 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7229 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16987528 _Citation.Full_citation . _Citation.Title ; Structural Determinants Involved in the Regulation of CXCL14/BRAK Expression by the 26 S Proteasome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 363 _Citation.Journal_issue 4 _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 813 _Citation.Page_last 822 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 F. Peterson . C. . 7229 1 2 J. Thorpe . A. . 7229 1 3 A. Harder . G. . 7229 1 4 B. Volkman . F. . 7229 1 5 S. Schwarze . R. . 7229 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Brak 7229 1 chemokine 7229 1 CXCL14 7229 1 NMR 7229 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CXCL14 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CXCL14 _Assembly.Entry_ID 7229 _Assembly.ID 1 _Assembly.Name 'Small inducible cytokine B14' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 7229 1 stop_ 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 'Small inducible cytokine B14' 1 $CXCL14 . . . native . . . . . 7229 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_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_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 4 4 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 7229 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . 7229 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2HDL . . . . . . 7229 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Small inducible cytokine B14' abbreviation 7229 1 'Small inducible cytokine B14' system 7229 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CXCL14 _Entity.Sf_category entity _Entity.Sf_framecode CXCL14 _Entity.Entry_ID 7229 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Small inducible cytokine B14' _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 ; GSKCKCSRKGPKIRYSDVKK LEMKPKYPHCEEKMVIITTK SVSRYRGQEHCLHPKLQSTK RFIKWYNAWNEKRRVYEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Small inducible cytokine B14' abbreviation 7229 1 'Small inducible cytokine B14' common 7229 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 GLY . 7229 1 2 1 SER . 7229 1 3 2 LYS . 7229 1 4 3 CYS . 7229 1 5 4 LYS . 7229 1 6 5 CYS . 7229 1 7 6 SER . 7229 1 8 7 ARG . 7229 1 9 8 LYS . 7229 1 10 9 GLY . 7229 1 11 10 PRO . 7229 1 12 11 LYS . 7229 1 13 12 ILE . 7229 1 14 13 ARG . 7229 1 15 14 TYR . 7229 1 16 15 SER . 7229 1 17 16 ASP . 7229 1 18 17 VAL . 7229 1 19 18 LYS . 7229 1 20 19 LYS . 7229 1 21 20 LEU . 7229 1 22 21 GLU . 7229 1 23 22 MET . 7229 1 24 23 LYS . 7229 1 25 24 PRO . 7229 1 26 25 LYS . 7229 1 27 26 TYR . 7229 1 28 27 PRO . 7229 1 29 28 HIS . 7229 1 30 29 CYS . 7229 1 31 30 GLU . 7229 1 32 31 GLU . 7229 1 33 32 LYS . 7229 1 34 33 MET . 7229 1 35 34 VAL . 7229 1 36 35 ILE . 7229 1 37 36 ILE . 7229 1 38 37 THR . 7229 1 39 38 THR . 7229 1 40 39 LYS . 7229 1 41 40 SER . 7229 1 42 41 VAL . 7229 1 43 42 SER . 7229 1 44 43 ARG . 7229 1 45 44 TYR . 7229 1 46 45 ARG . 7229 1 47 46 GLY . 7229 1 48 47 GLN . 7229 1 49 48 GLU . 7229 1 50 49 HIS . 7229 1 51 50 CYS . 7229 1 52 51 LEU . 7229 1 53 52 HIS . 7229 1 54 53 PRO . 7229 1 55 54 LYS . 7229 1 56 55 LEU . 7229 1 57 56 GLN . 7229 1 58 57 SER . 7229 1 59 58 THR . 7229 1 60 59 LYS . 7229 1 61 60 ARG . 7229 1 62 61 PHE . 7229 1 63 62 ILE . 7229 1 64 63 LYS . 7229 1 65 64 TRP . 7229 1 66 65 TYR . 7229 1 67 66 ASN . 7229 1 68 67 ALA . 7229 1 69 68 TRP . 7229 1 70 69 ASN . 7229 1 71 70 GLU . 7229 1 72 71 LYS . 7229 1 73 72 ARG . 7229 1 74 73 ARG . 7229 1 75 74 VAL . 7229 1 76 75 TYR . 7229 1 77 76 GLU . 7229 1 78 77 GLU . 7229 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 . GLY 1 1 7229 1 . SER 2 2 7229 1 . LYS 3 3 7229 1 . CYS 4 4 7229 1 . LYS 5 5 7229 1 . CYS 6 6 7229 1 . SER 7 7 7229 1 . ARG 8 8 7229 1 . LYS 9 9 7229 1 . GLY 10 10 7229 1 . PRO 11 11 7229 1 . LYS 12 12 7229 1 . ILE 13 13 7229 1 . ARG 14 14 7229 1 . TYR 15 15 7229 1 . SER 16 16 7229 1 . ASP 17 17 7229 1 . VAL 18 18 7229 1 . LYS 19 19 7229 1 . LYS 20 20 7229 1 . LEU 21 21 7229 1 . GLU 22 22 7229 1 . MET 23 23 7229 1 . LYS 24 24 7229 1 . PRO 25 25 7229 1 . LYS 26 26 7229 1 . TYR 27 27 7229 1 . PRO 28 28 7229 1 . HIS 29 29 7229 1 . CYS 30 30 7229 1 . GLU 31 31 7229 1 . GLU 32 32 7229 1 . LYS 33 33 7229 1 . MET 34 34 7229 1 . VAL 35 35 7229 1 . ILE 36 36 7229 1 . ILE 37 37 7229 1 . THR 38 38 7229 1 . THR 39 39 7229 1 . LYS 40 40 7229 1 . SER 41 41 7229 1 . VAL 42 42 7229 1 . SER 43 43 7229 1 . ARG 44 44 7229 1 . TYR 45 45 7229 1 . ARG 46 46 7229 1 . GLY 47 47 7229 1 . GLN 48 48 7229 1 . GLU 49 49 7229 1 . HIS 50 50 7229 1 . CYS 51 51 7229 1 . LEU 52 52 7229 1 . HIS 53 53 7229 1 . PRO 54 54 7229 1 . LYS 55 55 7229 1 . LEU 56 56 7229 1 . GLN 57 57 7229 1 . SER 58 58 7229 1 . THR 59 59 7229 1 . LYS 60 60 7229 1 . ARG 61 61 7229 1 . PHE 62 62 7229 1 . ILE 63 63 7229 1 . LYS 64 64 7229 1 . TRP 65 65 7229 1 . TYR 66 66 7229 1 . ASN 67 67 7229 1 . ALA 68 68 7229 1 . TRP 69 69 7229 1 . ASN 70 70 7229 1 . GLU 71 71 7229 1 . LYS 72 72 7229 1 . ARG 73 73 7229 1 . ARG 74 74 7229 1 . VAL 75 75 7229 1 . TYR 76 76 7229 1 . GLU 77 77 7229 1 . GLU 78 78 7229 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7229 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CXCL14 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7229 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7229 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CXCL14 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 7229 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7229 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Small inducible cytokine B14' '[U-15N; U-13C]' . . 1 $CXCL14 . . 1 . . mM . . . . 7229 1 2 'phosphate buffer' . . . . . . . 100 . . mM . . . . 7229 1 3 NaCl . . . . . . . 150 . . mM . . . . 7229 1 4 H2O . . . . . . . 95 . . % . . . . 7229 1 5 D2O . . . . . . . 5 . . % . . . . 7229 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7229 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 300 . mM 7229 1 pH 6.5 . pH 7229 1 pressure 1 . atm 7229 1 temperature 298 . K 7229 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7229 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7229 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7229 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2004 _Software.Details 'Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7229 2 stop_ save_ save_SPSCAN _Software.Sf_category software _Software.Sf_framecode SPSCAN _Software.Entry_ID 7229 _Software.ID 3 _Software.Name SPSCAN _Software.Version 1.1.0 _Software.Details 'Glaser, R.W.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7229 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 7229 _Software.ID 4 _Software.Name XEASY _Software.Version 1.3 _Software.Details 'Bartels, C, Xia, T.-H., Billeter, M., Guntert, P., Wuthrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7229 4 stop_ save_ save_GARANT _Software.Sf_category software _Software.Sf_framecode GARANT _Software.Entry_ID 7229 _Software.ID 5 _Software.Name GARANT _Software.Version 2.1 _Software.Details 'Bartels, C., Billeter, M., Guntert, P., Wuthrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7229 5 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7229 _Software.ID 6 _Software.Name CYANA _Software.Version 2.1 _Software.Details 'Herrmann, T., Guntert, P., Wuthrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 7229 6 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 7229 _Software.ID 7 _Software.Name 'X-PLOR NIH' _Software.Version 2.9.3 _Software.Details 'Schwieters, C.D., Kuszewski, J.J, Tjandra, N., Clore, G.M.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7229 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7229 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7229 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 7229 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 7229 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7229 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7229 1 3 '3D 13C-separated NOESY (AROMATIC)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7229 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 7229 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 7229 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 7229 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 13C-separated NOESY (AROMATIC)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7229 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm . external indirect 0.251449530 . . . . . . . . . 7229 1 H 1 DSS 'methyl protons' . . . . ppm . external direct 1.000000000 . . . . . . . . . 7229 1 N 15 DSS 'methyl protons' . . . . ppm . external indirect 0.101329118 . . . . . . . . . 7229 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7229 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7229 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 3 3 LYS CA C 13 57.957 0.1 . 1 . . . . . . . . 7229 1 2 . 1 1 3 3 LYS HA H 1 4.475 0.02 . 1 . . . . . . . . 7229 1 3 . 1 1 3 3 LYS HD3 H 1 2.012 0.02 . 2 . . . . . . . . 7229 1 4 . 1 1 3 3 LYS C C 13 177.523 0.1 . 1 . . . . . . . . 7229 1 5 . 1 1 4 4 CYS N N 15 115.910 0.1 . 1 . . . . . . . . 7229 1 6 . 1 1 4 4 CYS H H 1 8.450 0.02 . 1 . . . . . . . . 7229 1 7 . 1 1 4 4 CYS CA C 13 56.356 0.1 . 1 . . . . . . . . 7229 1 8 . 1 1 4 4 CYS HA H 1 4.689 0.02 . 1 . . . . . . . . 7229 1 9 . 1 1 4 4 CYS CB C 13 40.301 0.1 . 1 . . . . . . . . 7229 1 10 . 1 1 4 4 CYS HB2 H 1 3.451 0.02 . 2 . . . . . . . . 7229 1 11 . 1 1 4 4 CYS HB3 H 1 2.971 0.02 . 2 . . . . . . . . 7229 1 12 . 1 1 4 4 CYS C C 13 174.896 0.1 . 1 . . . . . . . . 7229 1 13 . 1 1 5 5 LYS N N 15 118.156 0.1 . 1 . . . . . . . . 7229 1 14 . 1 1 5 5 LYS H H 1 7.631 0.02 . 1 . . . . . . . . 7229 1 15 . 1 1 5 5 LYS C C 13 176.330 0.1 . 1 . . . . . . . . 7229 1 16 . 1 1 6 6 CYS CB C 13 40.573 0.1 . 1 . . . . . . . . 7229 1 17 . 1 1 6 6 CYS HB2 H 1 3.332 0.02 . 2 . . . . . . . . 7229 1 18 . 1 1 6 6 CYS HB3 H 1 2.726 0.02 . 2 . . . . . . . . 7229 1 19 . 1 1 7 7 SER N N 15 120.334 0.1 . 1 . . . . . . . . 7229 1 20 . 1 1 7 7 SER H H 1 7.988 0.02 . 1 . . . . . . . . 7229 1 21 . 1 1 8 8 ARG N N 15 122.345 0.1 . 1 . . . . . . . . 7229 1 22 . 1 1 8 8 ARG H H 1 8.363 0.02 . 1 . . . . . . . . 7229 1 23 . 1 1 9 9 LYS CA C 13 56.337 0.1 . 1 . . . . . . . . 7229 1 24 . 1 1 9 9 LYS HA H 1 4.442 0.02 . 1 . . . . . . . . 7229 1 25 . 1 1 9 9 LYS CB C 13 33.273 0.1 . 1 . . . . . . . . 7229 1 26 . 1 1 9 9 LYS HB2 H 1 1.799 0.02 . 2 . . . . . . . . 7229 1 27 . 1 1 9 9 LYS HB3 H 1 1.838 0.02 . 2 . . . . . . . . 7229 1 28 . 1 1 9 9 LYS HD3 H 1 1.424 0.02 . 2 . . . . . . . . 7229 1 29 . 1 1 9 9 LYS CE C 13 42.405 0.1 . 1 . . . . . . . . 7229 1 30 . 1 1 9 9 LYS HE3 H 1 3.043 0.02 . 2 . . . . . . . . 7229 1 31 . 1 1 9 9 LYS C C 13 176.389 0.1 . 1 . . . . . . . . 7229 1 32 . 1 1 10 10 GLY N N 15 111.065 0.1 . 1 . . . . . . . . 7229 1 33 . 1 1 10 10 GLY H H 1 8.257 0.02 . 1 . . . . . . . . 7229 1 34 . 1 1 10 10 GLY CA C 13 44.780 0.1 . 1 . . . . . . . . 7229 1 35 . 1 1 10 10 GLY HA2 H 1 4.290 0.02 . 2 . . . . . . . . 7229 1 36 . 1 1 10 10 GLY HA3 H 1 3.905 0.02 . 2 . . . . . . . . 7229 1 37 . 1 1 10 10 GLY C C 13 171.608 0.1 . 1 . . . . . . . . 7229 1 38 . 1 1 11 11 PRO CD C 13 49.777 0.1 . 1 . . . . . . . . 7229 1 39 . 1 1 11 11 PRO CA C 13 62.423 0.1 . 1 . . . . . . . . 7229 1 40 . 1 1 11 11 PRO HA H 1 4.465 0.02 . 1 . . . . . . . . 7229 1 41 . 1 1 11 11 PRO CB C 13 32.366 0.1 . 1 . . . . . . . . 7229 1 42 . 1 1 11 11 PRO HB2 H 1 1.650 0.02 . 2 . . . . . . . . 7229 1 43 . 1 1 11 11 PRO HB3 H 1 2.087 0.02 . 2 . . . . . . . . 7229 1 44 . 1 1 11 11 PRO CG C 13 26.625 0.1 . 1 . . . . . . . . 7229 1 45 . 1 1 11 11 PRO HG2 H 1 1.482 0.02 . 2 . . . . . . . . 7229 1 46 . 1 1 11 11 PRO HG3 H 1 1.704 0.02 . 2 . . . . . . . . 7229 1 47 . 1 1 11 11 PRO HD2 H 1 3.399 0.02 . 2 . . . . . . . . 7229 1 48 . 1 1 11 11 PRO HD3 H 1 3.589 0.02 . 2 . . . . . . . . 7229 1 49 . 1 1 11 11 PRO C C 13 176.283 0.1 . 1 . . . . . . . . 7229 1 50 . 1 1 12 12 LYS N N 15 121.312 0.1 . 1 . . . . . . . . 7229 1 51 . 1 1 12 12 LYS H H 1 8.406 0.02 . 1 . . . . . . . . 7229 1 52 . 1 1 12 12 LYS CA C 13 56.167 0.1 . 1 . . . . . . . . 7229 1 53 . 1 1 12 12 LYS HA H 1 4.245 0.02 . 1 . . . . . . . . 7229 1 54 . 1 1 12 12 LYS CB C 13 32.161 0.1 . 1 . . . . . . . . 7229 1 55 . 1 1 12 12 LYS HB2 H 1 1.731 0.02 . 1 . . . . . . . . 7229 1 56 . 1 1 12 12 LYS HB3 H 1 1.731 0.02 . 1 . . . . . . . . 7229 1 57 . 1 1 12 12 LYS CG C 13 25.042 0.1 . 1 . . . . . . . . 7229 1 58 . 1 1 12 12 LYS HG2 H 1 1.423 0.02 . 1 . . . . . . . . 7229 1 59 . 1 1 12 12 LYS HG3 H 1 1.423 0.02 . 1 . . . . . . . . 7229 1 60 . 1 1 12 12 LYS CD C 13 29.572 0.1 . 1 . . . . . . . . 7229 1 61 . 1 1 12 12 LYS HD2 H 1 1.669 0.02 . 1 . . . . . . . . 7229 1 62 . 1 1 12 12 LYS HD3 H 1 1.669 0.02 . 1 . . . . . . . . 7229 1 63 . 1 1 12 12 LYS CE C 13 42.191 0.1 . 1 . . . . . . . . 7229 1 64 . 1 1 12 12 LYS HE2 H 1 2.961 0.02 . 1 . . . . . . . . 7229 1 65 . 1 1 12 12 LYS HE3 H 1 2.961 0.02 . 1 . . . . . . . . 7229 1 66 . 1 1 12 12 LYS C C 13 176.080 0.1 . 1 . . . . . . . . 7229 1 67 . 1 1 13 13 ILE N N 15 125.646 0.1 . 1 . . . . . . . . 7229 1 68 . 1 1 13 13 ILE H H 1 7.863 0.02 . 1 . . . . . . . . 7229 1 69 . 1 1 13 13 ILE CA C 13 60.568 0.1 . 1 . . . . . . . . 7229 1 70 . 1 1 13 13 ILE HA H 1 4.080 0.02 . 1 . . . . . . . . 7229 1 71 . 1 1 13 13 ILE CB C 13 40.069 0.1 . 1 . . . . . . . . 7229 1 72 . 1 1 13 13 ILE HB H 1 1.451 0.02 . 1 . . . . . . . . 7229 1 73 . 1 1 13 13 ILE HG21 H 1 0.565 0.02 . 1 . . . . . . . . 7229 1 74 . 1 1 13 13 ILE HG22 H 1 0.565 0.02 . 1 . . . . . . . . 7229 1 75 . 1 1 13 13 ILE HG23 H 1 0.565 0.02 . 1 . . . . . . . . 7229 1 76 . 1 1 13 13 ILE CG2 C 13 17.930 0.1 . 1 . . . . . . . . 7229 1 77 . 1 1 13 13 ILE CG1 C 13 27.051 0.1 . 1 . . . . . . . . 7229 1 78 . 1 1 13 13 ILE HG12 H 1 1.042 0.02 . 2 . . . . . . . . 7229 1 79 . 1 1 13 13 ILE HG13 H 1 0.478 0.02 . 2 . . . . . . . . 7229 1 80 . 1 1 13 13 ILE HD11 H 1 0.114 0.02 . 1 . . . . . . . . 7229 1 81 . 1 1 13 13 ILE HD12 H 1 0.114 0.02 . 1 . . . . . . . . 7229 1 82 . 1 1 13 13 ILE HD13 H 1 0.114 0.02 . 1 . . . . . . . . 7229 1 83 . 1 1 13 13 ILE CD1 C 13 13.383 0.1 . 1 . . . . . . . . 7229 1 84 . 1 1 13 13 ILE C C 13 175.646 0.1 . 1 . . . . . . . . 7229 1 85 . 1 1 14 14 ARG N N 15 126.135 0.1 . 1 . . . . . . . . 7229 1 86 . 1 1 14 14 ARG H H 1 8.653 0.02 . 1 . . . . . . . . 7229 1 87 . 1 1 14 14 ARG CA C 13 55.266 0.1 . 1 . . . . . . . . 7229 1 88 . 1 1 14 14 ARG HA H 1 4.300 0.02 . 1 . . . . . . . . 7229 1 89 . 1 1 14 14 ARG CB C 13 31.514 0.1 . 1 . . . . . . . . 7229 1 90 . 1 1 14 14 ARG HB2 H 1 1.797 0.02 . 2 . . . . . . . . 7229 1 91 . 1 1 14 14 ARG HB3 H 1 1.667 0.02 . 2 . . . . . . . . 7229 1 92 . 1 1 14 14 ARG CG C 13 27.307 0.1 . 1 . . . . . . . . 7229 1 93 . 1 1 14 14 ARG HG2 H 1 1.570 0.02 . 1 . . . . . . . . 7229 1 94 . 1 1 14 14 ARG HG3 H 1 1.570 0.02 . 1 . . . . . . . . 7229 1 95 . 1 1 14 14 ARG CD C 13 43.809 0.1 . 1 . . . . . . . . 7229 1 96 . 1 1 14 14 ARG HD2 H 1 3.134 0.02 . 1 . . . . . . . . 7229 1 97 . 1 1 14 14 ARG HD3 H 1 3.134 0.02 . 1 . . . . . . . . 7229 1 98 . 1 1 14 14 ARG C C 13 178.537 0.1 . 1 . . . . . . . . 7229 1 99 . 1 1 15 15 TYR N N 15 123.239 0.1 . 1 . . . . . . . . 7229 1 100 . 1 1 15 15 TYR H H 1 7.945 0.02 . 1 . . . . . . . . 7229 1 101 . 1 1 15 15 TYR CA C 13 60.236 0.1 . 1 . . . . . . . . 7229 1 102 . 1 1 15 15 TYR HA H 1 3.947 0.02 . 1 . . . . . . . . 7229 1 103 . 1 1 15 15 TYR CB C 13 35.748 0.1 . 1 . . . . . . . . 7229 1 104 . 1 1 15 15 TYR HB2 H 1 1.926 0.02 . 2 . . . . . . . . 7229 1 105 . 1 1 15 15 TYR HB3 H 1 2.148 0.02 . 2 . . . . . . . . 7229 1 106 . 1 1 15 15 TYR CD1 C 13 131.907 0.1 . 1 . . . . . . . . 7229 1 107 . 1 1 15 15 TYR HD1 H 1 6.347 0.02 . 1 . . . . . . . . 7229 1 108 . 1 1 15 15 TYR CE1 C 13 118.388 0.1 . 1 . . . . . . . . 7229 1 109 . 1 1 15 15 TYR HE1 H 1 6.290 0.02 . 1 . . . . . . . . 7229 1 110 . 1 1 15 15 TYR HE2 H 1 6.290 0.02 . 1 . . . . . . . . 7229 1 111 . 1 1 15 15 TYR HD2 H 1 6.347 0.02 . 1 . . . . . . . . 7229 1 112 . 1 1 15 15 TYR C C 13 178.374 0.1 . 1 . . . . . . . . 7229 1 113 . 1 1 16 16 SER N N 15 110.093 0.1 . 1 . . . . . . . . 7229 1 114 . 1 1 16 16 SER H H 1 7.830 0.02 . 1 . . . . . . . . 7229 1 115 . 1 1 16 16 SER CA C 13 60.119 0.1 . 1 . . . . . . . . 7229 1 116 . 1 1 16 16 SER HA H 1 4.085 0.02 . 1 . . . . . . . . 7229 1 117 . 1 1 16 16 SER CB C 13 62.899 0.1 . 1 . . . . . . . . 7229 1 118 . 1 1 16 16 SER HB2 H 1 3.757 0.02 . 2 . . . . . . . . 7229 1 119 . 1 1 16 16 SER HB3 H 1 4.088 0.02 . 2 . . . . . . . . 7229 1 120 . 1 1 16 16 SER C C 13 174.905 0.1 . 1 . . . . . . . . 7229 1 121 . 1 1 17 17 ASP N N 15 119.283 0.1 . 1 . . . . . . . . 7229 1 122 . 1 1 17 17 ASP H H 1 7.778 0.02 . 1 . . . . . . . . 7229 1 123 . 1 1 17 17 ASP CA C 13 55.404 0.1 . 1 . . . . . . . . 7229 1 124 . 1 1 17 17 ASP HA H 1 4.847 0.02 . 1 . . . . . . . . 7229 1 125 . 1 1 17 17 ASP CB C 13 42.697 0.1 . 1 . . . . . . . . 7229 1 126 . 1 1 17 17 ASP HB2 H 1 3.008 0.02 . 1 . . . . . . . . 7229 1 127 . 1 1 17 17 ASP HB3 H 1 3.008 0.02 . 1 . . . . . . . . 7229 1 128 . 1 1 17 17 ASP C C 13 176.660 0.1 . 1 . . . . . . . . 7229 1 129 . 1 1 18 18 VAL N N 15 120.608 0.1 . 1 . . . . . . . . 7229 1 130 . 1 1 18 18 VAL H H 1 7.514 0.02 . 1 . . . . . . . . 7229 1 131 . 1 1 18 18 VAL CA C 13 65.537 0.1 . 1 . . . . . . . . 7229 1 132 . 1 1 18 18 VAL HA H 1 3.510 0.02 . 1 . . . . . . . . 7229 1 133 . 1 1 18 18 VAL CB C 13 32.976 0.1 . 1 . . . . . . . . 7229 1 134 . 1 1 18 18 VAL HB H 1 2.451 0.02 . 1 . . . . . . . . 7229 1 135 . 1 1 18 18 VAL HG11 H 1 0.747 0.02 . 2 . . . . . . . . 7229 1 136 . 1 1 18 18 VAL HG12 H 1 0.747 0.02 . 2 . . . . . . . . 7229 1 137 . 1 1 18 18 VAL HG13 H 1 0.747 0.02 . 2 . . . . . . . . 7229 1 138 . 1 1 18 18 VAL HG21 H 1 0.993 0.02 . 2 . . . . . . . . 7229 1 139 . 1 1 18 18 VAL HG22 H 1 0.993 0.02 . 2 . . . . . . . . 7229 1 140 . 1 1 18 18 VAL HG23 H 1 0.993 0.02 . 2 . . . . . . . . 7229 1 141 . 1 1 18 18 VAL CG1 C 13 21.813 0.1 . 1 . . . . . . . . 7229 1 142 . 1 1 18 18 VAL CG2 C 13 23.101 0.1 . 1 . . . . . . . . 7229 1 143 . 1 1 18 18 VAL C C 13 175.383 0.1 . 1 . . . . . . . . 7229 1 144 . 1 1 19 19 LYS N N 15 128.327 0.1 . 1 . . . . . . . . 7229 1 145 . 1 1 19 19 LYS H H 1 9.365 0.02 . 1 . . . . . . . . 7229 1 146 . 1 1 19 19 LYS CA C 13 57.287 0.1 . 1 . . . . . . . . 7229 1 147 . 1 1 19 19 LYS HA H 1 4.589 0.02 . 1 . . . . . . . . 7229 1 148 . 1 1 19 19 LYS CB C 13 34.844 0.1 . 1 . . . . . . . . 7229 1 149 . 1 1 19 19 LYS HB2 H 1 1.479 0.02 . 2 . . . . . . . . 7229 1 150 . 1 1 19 19 LYS HB3 H 1 1.670 0.02 . 2 . . . . . . . . 7229 1 151 . 1 1 19 19 LYS CG C 13 25.259 0.1 . 1 . . . . . . . . 7229 1 152 . 1 1 19 19 LYS HG2 H 1 1.392 0.02 . 1 . . . . . . . . 7229 1 153 . 1 1 19 19 LYS HG3 H 1 1.392 0.02 . 1 . . . . . . . . 7229 1 154 . 1 1 19 19 LYS CD C 13 29.897 0.1 . 1 . . . . . . . . 7229 1 155 . 1 1 19 19 LYS HD2 H 1 1.853 0.02 . 1 . . . . . . . . 7229 1 156 . 1 1 19 19 LYS HD3 H 1 1.853 0.02 . 1 . . . . . . . . 7229 1 157 . 1 1 19 19 LYS CE C 13 42.191 0.1 . 1 . . . . . . . . 7229 1 158 . 1 1 19 19 LYS HE2 H 1 3.034 0.02 . 1 . . . . . . . . 7229 1 159 . 1 1 19 19 LYS HE3 H 1 3.034 0.02 . 1 . . . . . . . . 7229 1 160 . 1 1 19 19 LYS C C 13 176.010 0.1 . 1 . . . . . . . . 7229 1 161 . 1 1 20 20 LYS N N 15 116.279 0.1 . 1 . . . . . . . . 7229 1 162 . 1 1 20 20 LYS H H 1 7.872 0.02 . 1 . . . . . . . . 7229 1 163 . 1 1 20 20 LYS CA C 13 55.917 0.1 . 1 . . . . . . . . 7229 1 164 . 1 1 20 20 LYS HA H 1 4.671 0.02 . 1 . . . . . . . . 7229 1 165 . 1 1 20 20 LYS CB C 13 36.501 0.1 . 1 . . . . . . . . 7229 1 166 . 1 1 20 20 LYS HB2 H 1 1.762 0.02 . 2 . . . . . . . . 7229 1 167 . 1 1 20 20 LYS HB3 H 1 1.912 0.02 . 2 . . . . . . . . 7229 1 168 . 1 1 20 20 LYS CG C 13 25.010 0.1 . 1 . . . . . . . . 7229 1 169 . 1 1 20 20 LYS HG2 H 1 1.450 0.02 . 2 . . . . . . . . 7229 1 170 . 1 1 20 20 LYS HG3 H 1 1.299 0.02 . 2 . . . . . . . . 7229 1 171 . 1 1 20 20 LYS HD2 H 1 1.645 0.02 . 1 . . . . . . . . 7229 1 172 . 1 1 20 20 LYS HD3 H 1 1.645 0.02 . 1 . . . . . . . . 7229 1 173 . 1 1 20 20 LYS CE C 13 42.570 0.1 . 1 . . . . . . . . 7229 1 174 . 1 1 20 20 LYS HE2 H 1 2.908 0.02 . 1 . . . . . . . . 7229 1 175 . 1 1 20 20 LYS HE3 H 1 2.908 0.02 . 1 . . . . . . . . 7229 1 176 . 1 1 20 20 LYS C C 13 172.507 0.1 . 1 . . . . . . . . 7229 1 177 . 1 1 21 21 LEU N N 15 124.700 0.1 . 1 . . . . . . . . 7229 1 178 . 1 1 21 21 LEU H H 1 7.956 0.02 . 1 . . . . . . . . 7229 1 179 . 1 1 21 21 LEU CA C 13 55.454 0.1 . 1 . . . . . . . . 7229 1 180 . 1 1 21 21 LEU HA H 1 4.896 0.02 . 1 . . . . . . . . 7229 1 181 . 1 1 21 21 LEU CB C 13 45.051 0.1 . 1 . . . . . . . . 7229 1 182 . 1 1 21 21 LEU HB2 H 1 1.148 0.02 . 2 . . . . . . . . 7229 1 183 . 1 1 21 21 LEU HB3 H 1 1.060 0.02 . 2 . . . . . . . . 7229 1 184 . 1 1 21 21 LEU CG C 13 27.578 0.1 . 1 . . . . . . . . 7229 1 185 . 1 1 21 21 LEU HG H 1 1.284 0.02 . 1 . . . . . . . . 7229 1 186 . 1 1 21 21 LEU HD11 H 1 0.662 0.02 . 2 . . . . . . . . 7229 1 187 . 1 1 21 21 LEU HD12 H 1 0.662 0.02 . 2 . . . . . . . . 7229 1 188 . 1 1 21 21 LEU HD13 H 1 0.662 0.02 . 2 . . . . . . . . 7229 1 189 . 1 1 21 21 LEU HD21 H 1 0.679 0.02 . 2 . . . . . . . . 7229 1 190 . 1 1 21 21 LEU HD22 H 1 0.679 0.02 . 2 . . . . . . . . 7229 1 191 . 1 1 21 21 LEU HD23 H 1 0.679 0.02 . 2 . . . . . . . . 7229 1 192 . 1 1 21 21 LEU CD1 C 13 25.010 0.1 . 1 . . . . . . . . 7229 1 193 . 1 1 21 21 LEU CD2 C 13 27.307 0.1 . 1 . . . . . . . . 7229 1 194 . 1 1 21 21 LEU C C 13 175.271 0.1 . 1 . . . . . . . . 7229 1 195 . 1 1 22 22 GLU N N 15 123.767 0.1 . 1 . . . . . . . . 7229 1 196 . 1 1 22 22 GLU H H 1 8.760 0.02 . 1 . . . . . . . . 7229 1 197 . 1 1 22 22 GLU CA C 13 55.048 0.1 . 1 . . . . . . . . 7229 1 198 . 1 1 22 22 GLU HA H 1 4.668 0.02 . 1 . . . . . . . . 7229 1 199 . 1 1 22 22 GLU CB C 13 35.396 0.1 . 1 . . . . . . . . 7229 1 200 . 1 1 22 22 GLU HB2 H 1 1.927 0.02 . 2 . . . . . . . . 7229 1 201 . 1 1 22 22 GLU HB3 H 1 1.823 0.02 . 2 . . . . . . . . 7229 1 202 . 1 1 22 22 GLU CG C 13 37.338 0.1 . 1 . . . . . . . . 7229 1 203 . 1 1 22 22 GLU HG2 H 1 2.165 0.02 . 2 . . . . . . . . 7229 1 204 . 1 1 22 22 GLU HG3 H 1 2.081 0.02 . 2 . . . . . . . . 7229 1 205 . 1 1 22 22 GLU C C 13 173.780 0.1 . 1 . . . . . . . . 7229 1 206 . 1 1 23 23 MET N N 15 122.365 0.1 . 1 . . . . . . . . 7229 1 207 . 1 1 23 23 MET H H 1 8.718 0.02 . 1 . . . . . . . . 7229 1 208 . 1 1 23 23 MET CA C 13 53.910 0.1 . 1 . . . . . . . . 7229 1 209 . 1 1 23 23 MET HA H 1 5.508 0.02 . 1 . . . . . . . . 7229 1 210 . 1 1 23 23 MET CB C 13 31.829 0.1 . 1 . . . . . . . . 7229 1 211 . 1 1 23 23 MET HB2 H 1 2.011 0.02 . 2 . . . . . . . . 7229 1 212 . 1 1 23 23 MET HB3 H 1 1.838 0.02 . 2 . . . . . . . . 7229 1 213 . 1 1 23 23 MET CG C 13 32.808 0.1 . 1 . . . . . . . . 7229 1 214 . 1 1 23 23 MET HG2 H 1 2.455 0.02 . 1 . . . . . . . . 7229 1 215 . 1 1 23 23 MET HG3 H 1 2.455 0.02 . 1 . . . . . . . . 7229 1 216 . 1 1 23 23 MET C C 13 175.155 0.1 . 1 . . . . . . . . 7229 1 217 . 1 1 24 24 LYS N N 15 123.666 0.1 . 1 . . . . . . . . 7229 1 218 . 1 1 24 24 LYS H H 1 8.871 0.02 . 1 . . . . . . . . 7229 1 219 . 1 1 24 24 LYS CA C 13 54.486 0.1 . 1 . . . . . . . . 7229 1 220 . 1 1 24 24 LYS HA H 1 4.841 0.02 . 1 . . . . . . . . 7229 1 221 . 1 1 24 24 LYS CB C 13 33.455 0.1 . 1 . . . . . . . . 7229 1 222 . 1 1 24 24 LYS HB2 H 1 1.806 0.02 . 2 . . . . . . . . 7229 1 223 . 1 1 24 24 LYS HB3 H 1 1.705 0.02 . 2 . . . . . . . . 7229 1 224 . 1 1 24 24 LYS CG C 13 23.101 0.1 . 1 . . . . . . . . 7229 1 225 . 1 1 24 24 LYS HG2 H 1 1.125 0.02 . 1 . . . . . . . . 7229 1 226 . 1 1 24 24 LYS HG3 H 1 1.125 0.02 . 1 . . . . . . . . 7229 1 227 . 1 1 24 24 LYS CD C 13 29.896 0.1 . 1 . . . . . . . . 7229 1 228 . 1 1 24 24 LYS HD2 H 1 1.454 0.02 . 1 . . . . . . . . 7229 1 229 . 1 1 24 24 LYS HD3 H 1 1.454 0.02 . 1 . . . . . . . . 7229 1 230 . 1 1 24 24 LYS CE C 13 42.191 0.1 . 1 . . . . . . . . 7229 1 231 . 1 1 24 24 LYS HE2 H 1 2.861 0.02 . 2 . . . . . . . . 7229 1 232 . 1 1 24 24 LYS HE3 H 1 2.628 0.02 . 2 . . . . . . . . 7229 1 233 . 1 1 24 24 LYS C C 13 172.203 0.1 . 1 . . . . . . . . 7229 1 234 . 1 1 25 25 PRO CD C 13 51.198 0.1 . 1 . . . . . . . . 7229 1 235 . 1 1 25 25 PRO CA C 13 62.248 0.1 . 1 . . . . . . . . 7229 1 236 . 1 1 25 25 PRO HA H 1 4.739 0.02 . 1 . . . . . . . . 7229 1 237 . 1 1 25 25 PRO CB C 13 32.508 0.1 . 1 . . . . . . . . 7229 1 238 . 1 1 25 25 PRO HB2 H 1 2.095 0.02 . 2 . . . . . . . . 7229 1 239 . 1 1 25 25 PRO HB3 H 1 1.897 0.02 . 2 . . . . . . . . 7229 1 240 . 1 1 25 25 PRO CG C 13 28.278 0.1 . 1 . . . . . . . . 7229 1 241 . 1 1 25 25 PRO HG2 H 1 1.671 0.02 . 2 . . . . . . . . 7229 1 242 . 1 1 25 25 PRO HG3 H 1 2.002 0.02 . 2 . . . . . . . . 7229 1 243 . 1 1 25 25 PRO HD2 H 1 3.535 0.02 . 2 . . . . . . . . 7229 1 244 . 1 1 25 25 PRO HD3 H 1 3.634 0.02 . 2 . . . . . . . . 7229 1 245 . 1 1 25 25 PRO C C 13 177.550 0.1 . 1 . . . . . . . . 7229 1 246 . 1 1 26 26 LYS N N 15 124.015 0.1 . 1 . . . . . . . . 7229 1 247 . 1 1 26 26 LYS H H 1 9.810 0.02 . 1 . . . . . . . . 7229 1 248 . 1 1 26 26 LYS CA C 13 59.723 0.1 . 1 . . . . . . . . 7229 1 249 . 1 1 26 26 LYS HA H 1 3.447 0.02 . 1 . . . . . . . . 7229 1 250 . 1 1 26 26 LYS CB C 13 34.674 0.1 . 1 . . . . . . . . 7229 1 251 . 1 1 26 26 LYS HB2 H 1 1.498 0.02 . 1 . . . . . . . . 7229 1 252 . 1 1 26 26 LYS HB3 H 1 1.498 0.02 . 1 . . . . . . . . 7229 1 253 . 1 1 26 26 LYS CG C 13 25.352 0.1 . 1 . . . . . . . . 7229 1 254 . 1 1 26 26 LYS HG2 H 1 0.809 0.02 . 2 . . . . . . . . 7229 1 255 . 1 1 26 26 LYS HG3 H 1 1.086 0.02 . 2 . . . . . . . . 7229 1 256 . 1 1 26 26 LYS CD C 13 29.897 0.1 . 1 . . . . . . . . 7229 1 257 . 1 1 26 26 LYS HD2 H 1 1.585 0.02 . 2 . . . . . . . . 7229 1 258 . 1 1 26 26 LYS HD3 H 1 1.457 0.02 . 2 . . . . . . . . 7229 1 259 . 1 1 26 26 LYS CE C 13 42.156 0.1 . 1 . . . . . . . . 7229 1 260 . 1 1 26 26 LYS HE2 H 1 2.941 0.02 . 1 . . . . . . . . 7229 1 261 . 1 1 26 26 LYS HE3 H 1 2.941 0.02 . 1 . . . . . . . . 7229 1 262 . 1 1 26 26 LYS C C 13 175.678 0.1 . 1 . . . . . . . . 7229 1 263 . 1 1 27 27 TYR N N 15 109.513 0.1 . 1 . . . . . . . . 7229 1 264 . 1 1 27 27 TYR H H 1 6.712 0.02 . 1 . . . . . . . . 7229 1 265 . 1 1 27 27 TYR CA C 13 54.810 0.1 . 1 . . . . . . . . 7229 1 266 . 1 1 27 27 TYR HA H 1 4.854 0.02 . 1 . . . . . . . . 7229 1 267 . 1 1 27 27 TYR CB C 13 41.544 0.1 . 1 . . . . . . . . 7229 1 268 . 1 1 27 27 TYR HB2 H 1 3.174 0.02 . 2 . . . . . . . . 7229 1 269 . 1 1 27 27 TYR HB3 H 1 2.300 0.02 . 2 . . . . . . . . 7229 1 270 . 1 1 27 27 TYR CD1 C 13 133.951 0.1 . 1 . . . . . . . . 7229 1 271 . 1 1 27 27 TYR HD1 H 1 7.106 0.02 . 1 . . . . . . . . 7229 1 272 . 1 1 27 27 TYR CE1 C 13 118.392 0.1 . 1 . . . . . . . . 7229 1 273 . 1 1 27 27 TYR HE1 H 1 6.823 0.02 . 1 . . . . . . . . 7229 1 274 . 1 1 27 27 TYR HE2 H 1 6.823 0.02 . 1 . . . . . . . . 7229 1 275 . 1 1 27 27 TYR HD2 H 1 7.106 0.02 . 1 . . . . . . . . 7229 1 276 . 1 1 27 27 TYR C C 13 178.883 0.1 . 1 . . . . . . . . 7229 1 277 . 1 1 28 28 PRO CD C 13 50.927 0.1 . 1 . . . . . . . . 7229 1 278 . 1 1 28 28 PRO CA C 13 65.443 0.1 . 1 . . . . . . . . 7229 1 279 . 1 1 28 28 PRO HA H 1 4.270 0.02 . 1 . . . . . . . . 7229 1 280 . 1 1 28 28 PRO CB C 13 32.465 0.1 . 1 . . . . . . . . 7229 1 281 . 1 1 28 28 PRO HB2 H 1 2.024 0.02 . 2 . . . . . . . . 7229 1 282 . 1 1 28 28 PRO HB3 H 1 2.418 0.02 . 2 . . . . . . . . 7229 1 283 . 1 1 28 28 PRO CG C 13 27.869 0.1 . 1 . . . . . . . . 7229 1 284 . 1 1 28 28 PRO HG2 H 1 2.043 0.02 . 2 . . . . . . . . 7229 1 285 . 1 1 28 28 PRO HG3 H 1 2.214 0.02 . 2 . . . . . . . . 7229 1 286 . 1 1 28 28 PRO HD2 H 1 3.950 0.02 . 1 . . . . . . . . 7229 1 287 . 1 1 28 28 PRO HD3 H 1 3.950 0.02 . 1 . . . . . . . . 7229 1 288 . 1 1 28 28 PRO C C 13 176.758 0.1 . 1 . . . . . . . . 7229 1 289 . 1 1 29 29 HIS N N 15 110.911 0.1 . 1 . . . . . . . . 7229 1 290 . 1 1 29 29 HIS H H 1 7.441 0.02 . 1 . . . . . . . . 7229 1 291 . 1 1 29 29 HIS CA C 13 56.104 0.1 . 1 . . . . . . . . 7229 1 292 . 1 1 29 29 HIS HA H 1 4.689 0.02 . 1 . . . . . . . . 7229 1 293 . 1 1 29 29 HIS CB C 13 29.966 0.1 . 1 . . . . . . . . 7229 1 294 . 1 1 29 29 HIS HB2 H 1 3.432 0.02 . 2 . . . . . . . . 7229 1 295 . 1 1 29 29 HIS HB3 H 1 3.008 0.02 . 2 . . . . . . . . 7229 1 296 . 1 1 29 29 HIS CD2 C 13 119.160 0.1 . 1 . . . . . . . . 7229 1 297 . 1 1 29 29 HIS CE1 C 13 138.605 0.1 . 1 . . . . . . . . 7229 1 298 . 1 1 29 29 HIS HD2 H 1 6.985 0.02 . 1 . . . . . . . . 7229 1 299 . 1 1 29 29 HIS HE1 H 1 7.529 0.02 . 1 . . . . . . . . 7229 1 300 . 1 1 29 29 HIS C C 13 175.801 0.1 . 1 . . . . . . . . 7229 1 301 . 1 1 30 30 CYS N N 15 121.916 0.1 . 1 . . . . . . . . 7229 1 302 . 1 1 30 30 CYS H H 1 7.686 0.02 . 1 . . . . . . . . 7229 1 303 . 1 1 30 30 CYS CA C 13 55.066 0.1 . 1 . . . . . . . . 7229 1 304 . 1 1 30 30 CYS HA H 1 4.636 0.02 . 1 . . . . . . . . 7229 1 305 . 1 1 30 30 CYS CB C 13 40.202 0.1 . 1 . . . . . . . . 7229 1 306 . 1 1 30 30 CYS HB2 H 1 3.436 0.02 . 2 . . . . . . . . 7229 1 307 . 1 1 30 30 CYS HB3 H 1 3.103 0.02 . 2 . . . . . . . . 7229 1 308 . 1 1 30 30 CYS C C 13 174.267 0.1 . 1 . . . . . . . . 7229 1 309 . 1 1 31 31 GLU N N 15 121.418 0.1 . 1 . . . . . . . . 7229 1 310 . 1 1 31 31 GLU H H 1 8.652 0.02 . 1 . . . . . . . . 7229 1 311 . 1 1 31 31 GLU CA C 13 58.044 0.1 . 1 . . . . . . . . 7229 1 312 . 1 1 31 31 GLU HA H 1 4.259 0.02 . 1 . . . . . . . . 7229 1 313 . 1 1 31 31 GLU CB C 13 31.347 0.1 . 1 . . . . . . . . 7229 1 314 . 1 1 31 31 GLU HB2 H 1 2.019 0.02 . 2 . . . . . . . . 7229 1 315 . 1 1 31 31 GLU HB3 H 1 2.099 0.02 . 2 . . . . . . . . 7229 1 316 . 1 1 31 31 GLU CG C 13 36.732 0.1 . 1 . . . . . . . . 7229 1 317 . 1 1 31 31 GLU HG2 H 1 2.262 0.02 . 2 . . . . . . . . 7229 1 318 . 1 1 31 31 GLU HG3 H 1 2.349 0.02 . 2 . . . . . . . . 7229 1 319 . 1 1 31 31 GLU C C 13 176.972 0.1 . 1 . . . . . . . . 7229 1 320 . 1 1 32 32 GLU N N 15 119.899 0.1 . 1 . . . . . . . . 7229 1 321 . 1 1 32 32 GLU H H 1 8.502 0.02 . 1 . . . . . . . . 7229 1 322 . 1 1 32 32 GLU CA C 13 56.073 0.1 . 1 . . . . . . . . 7229 1 323 . 1 1 32 32 GLU HA H 1 4.303 0.02 . 1 . . . . . . . . 7229 1 324 . 1 1 32 32 GLU CB C 13 31.273 0.1 . 1 . . . . . . . . 7229 1 325 . 1 1 32 32 GLU HB2 H 1 1.861 0.02 . 1 . . . . . . . . 7229 1 326 . 1 1 32 32 GLU HB3 H 1 1.861 0.02 . 1 . . . . . . . . 7229 1 327 . 1 1 32 32 GLU CG C 13 36.606 0.1 . 1 . . . . . . . . 7229 1 328 . 1 1 32 32 GLU HG2 H 1 2.207 0.02 . 1 . . . . . . . . 7229 1 329 . 1 1 32 32 GLU HG3 H 1 2.207 0.02 . 1 . . . . . . . . 7229 1 330 . 1 1 32 32 GLU C C 13 175.872 0.1 . 1 . . . . . . . . 7229 1 331 . 1 1 33 33 LYS N N 15 122.983 0.1 . 1 . . . . . . . . 7229 1 332 . 1 1 33 33 LYS H H 1 8.493 0.02 . 1 . . . . . . . . 7229 1 333 . 1 1 33 33 LYS CA C 13 57.382 0.1 . 1 . . . . . . . . 7229 1 334 . 1 1 33 33 LYS HA H 1 3.699 0.02 . 1 . . . . . . . . 7229 1 335 . 1 1 33 33 LYS CB C 13 33.782 0.1 . 1 . . . . . . . . 7229 1 336 . 1 1 33 33 LYS HB2 H 1 1.672 0.02 . 2 . . . . . . . . 7229 1 337 . 1 1 33 33 LYS HB3 H 1 1.366 0.02 . 2 . . . . . . . . 7229 1 338 . 1 1 33 33 LYS CG C 13 26.609 0.1 . 1 . . . . . . . . 7229 1 339 . 1 1 33 33 LYS HG2 H 1 1.555 0.02 . 2 . . . . . . . . 7229 1 340 . 1 1 33 33 LYS HG3 H 1 0.953 0.02 . 2 . . . . . . . . 7229 1 341 . 1 1 33 33 LYS CD C 13 29.980 0.1 . 1 . . . . . . . . 7229 1 342 . 1 1 33 33 LYS HD2 H 1 1.562 0.02 . 1 . . . . . . . . 7229 1 343 . 1 1 33 33 LYS HD3 H 1 1.562 0.02 . 1 . . . . . . . . 7229 1 344 . 1 1 33 33 LYS CE C 13 42.487 0.1 . 1 . . . . . . . . 7229 1 345 . 1 1 33 33 LYS HE2 H 1 2.998 0.02 . 1 . . . . . . . . 7229 1 346 . 1 1 33 33 LYS HE3 H 1 2.998 0.02 . 1 . . . . . . . . 7229 1 347 . 1 1 33 33 LYS C C 13 175.634 0.1 . 1 . . . . . . . . 7229 1 348 . 1 1 34 34 MET N N 15 121.285 0.1 . 1 . . . . . . . . 7229 1 349 . 1 1 34 34 MET H H 1 7.914 0.02 . 1 . . . . . . . . 7229 1 350 . 1 1 34 34 MET CA C 13 52.019 0.1 . 1 . . . . . . . . 7229 1 351 . 1 1 34 34 MET HA H 1 4.874 0.02 . 1 . . . . . . . . 7229 1 352 . 1 1 34 34 MET CB C 13 37.526 0.1 . 1 . . . . . . . . 7229 1 353 . 1 1 34 34 MET HB2 H 1 1.758 0.02 . 2 . . . . . . . . 7229 1 354 . 1 1 34 34 MET HB3 H 1 1.910 0.02 . 2 . . . . . . . . 7229 1 355 . 1 1 34 34 MET CG C 13 34.370 0.1 . 1 . . . . . . . . 7229 1 356 . 1 1 34 34 MET HG2 H 1 2.384 0.02 . 2 . . . . . . . . 7229 1 357 . 1 1 34 34 MET HG3 H 1 2.898 0.02 . 2 . . . . . . . . 7229 1 358 . 1 1 34 34 MET HE1 H 1 1.830 0.02 . 1 . . . . . . . . 7229 1 359 . 1 1 34 34 MET HE2 H 1 1.830 0.02 . 1 . . . . . . . . 7229 1 360 . 1 1 34 34 MET HE3 H 1 1.830 0.02 . 1 . . . . . . . . 7229 1 361 . 1 1 34 34 MET CE C 13 20.195 0.1 . 1 . . . . . . . . 7229 1 362 . 1 1 34 34 MET C C 13 174.701 0.1 . 1 . . . . . . . . 7229 1 363 . 1 1 35 35 VAL N N 15 118.297 0.1 . 1 . . . . . . . . 7229 1 364 . 1 1 35 35 VAL H H 1 7.823 0.02 . 1 . . . . . . . . 7229 1 365 . 1 1 35 35 VAL CA C 13 62.960 0.1 . 1 . . . . . . . . 7229 1 366 . 1 1 35 35 VAL HA H 1 4.470 0.02 . 1 . . . . . . . . 7229 1 367 . 1 1 35 35 VAL CB C 13 31.115 0.1 . 1 . . . . . . . . 7229 1 368 . 1 1 35 35 VAL HB H 1 2.274 0.02 . 1 . . . . . . . . 7229 1 369 . 1 1 35 35 VAL HG11 H 1 0.758 0.02 . 2 . . . . . . . . 7229 1 370 . 1 1 35 35 VAL HG12 H 1 0.758 0.02 . 2 . . . . . . . . 7229 1 371 . 1 1 35 35 VAL HG13 H 1 0.758 0.02 . 2 . . . . . . . . 7229 1 372 . 1 1 35 35 VAL HG21 H 1 0.877 0.02 . 2 . . . . . . . . 7229 1 373 . 1 1 35 35 VAL HG22 H 1 0.877 0.02 . 2 . . . . . . . . 7229 1 374 . 1 1 35 35 VAL HG23 H 1 0.877 0.02 . 2 . . . . . . . . 7229 1 375 . 1 1 35 35 VAL CG1 C 13 21.489 0.1 . 1 . . . . . . . . 7229 1 376 . 1 1 35 35 VAL CG2 C 13 22.608 0.1 . 1 . . . . . . . . 7229 1 377 . 1 1 35 35 VAL C C 13 174.556 0.1 . 1 . . . . . . . . 7229 1 378 . 1 1 36 36 ILE N N 15 127.878 0.1 . 1 . . . . . . . . 7229 1 379 . 1 1 36 36 ILE H H 1 9.192 0.02 . 1 . . . . . . . . 7229 1 380 . 1 1 36 36 ILE CA C 13 58.142 0.1 . 1 . . . . . . . . 7229 1 381 . 1 1 36 36 ILE HA H 1 4.899 0.02 . 1 . . . . . . . . 7229 1 382 . 1 1 36 36 ILE CB C 13 36.926 0.1 . 1 . . . . . . . . 7229 1 383 . 1 1 36 36 ILE HB H 1 1.867 0.02 . 1 . . . . . . . . 7229 1 384 . 1 1 36 36 ILE HG21 H 1 0.709 0.02 . 1 . . . . . . . . 7229 1 385 . 1 1 36 36 ILE HG22 H 1 0.709 0.02 . 1 . . . . . . . . 7229 1 386 . 1 1 36 36 ILE HG23 H 1 0.709 0.02 . 1 . . . . . . . . 7229 1 387 . 1 1 36 36 ILE CG2 C 13 17.283 0.1 . 1 . . . . . . . . 7229 1 388 . 1 1 36 36 ILE CG1 C 13 27.247 0.1 . 1 . . . . . . . . 7229 1 389 . 1 1 36 36 ILE HG12 H 1 1.064 0.02 . 2 . . . . . . . . 7229 1 390 . 1 1 36 36 ILE HG13 H 1 1.414 0.02 . 2 . . . . . . . . 7229 1 391 . 1 1 36 36 ILE HD11 H 1 0.544 0.02 . 1 . . . . . . . . 7229 1 392 . 1 1 36 36 ILE HD12 H 1 0.544 0.02 . 1 . . . . . . . . 7229 1 393 . 1 1 36 36 ILE HD13 H 1 0.544 0.02 . 1 . . . . . . . . 7229 1 394 . 1 1 36 36 ILE CD1 C 13 10.432 0.1 . 1 . . . . . . . . 7229 1 395 . 1 1 36 36 ILE C C 13 177.284 0.1 . 1 . . . . . . . . 7229 1 396 . 1 1 37 37 ILE N N 15 129.799 0.1 . 1 . . . . . . . . 7229 1 397 . 1 1 37 37 ILE H H 1 9.207 0.02 . 1 . . . . . . . . 7229 1 398 . 1 1 37 37 ILE CA C 13 59.623 0.1 . 1 . . . . . . . . 7229 1 399 . 1 1 37 37 ILE HA H 1 4.750 0.02 . 1 . . . . . . . . 7229 1 400 . 1 1 37 37 ILE CB C 13 40.919 0.1 . 1 . . . . . . . . 7229 1 401 . 1 1 37 37 ILE HB H 1 1.634 0.02 . 1 . . . . . . . . 7229 1 402 . 1 1 37 37 ILE HG21 H 1 0.806 0.02 . 1 . . . . . . . . 7229 1 403 . 1 1 37 37 ILE HG22 H 1 0.806 0.02 . 1 . . . . . . . . 7229 1 404 . 1 1 37 37 ILE HG23 H 1 0.806 0.02 . 1 . . . . . . . . 7229 1 405 . 1 1 37 37 ILE CG2 C 13 19.224 0.1 . 1 . . . . . . . . 7229 1 406 . 1 1 37 37 ILE CG1 C 13 27.992 0.1 . 1 . . . . . . . . 7229 1 407 . 1 1 37 37 ILE HG12 H 1 0.910 0.02 . 2 . . . . . . . . 7229 1 408 . 1 1 37 37 ILE HG13 H 1 1.406 0.02 . 2 . . . . . . . . 7229 1 409 . 1 1 37 37 ILE HD11 H 1 0.459 0.02 . 1 . . . . . . . . 7229 1 410 . 1 1 37 37 ILE HD12 H 1 0.459 0.02 . 1 . . . . . . . . 7229 1 411 . 1 1 37 37 ILE HD13 H 1 0.459 0.02 . 1 . . . . . . . . 7229 1 412 . 1 1 37 37 ILE CD1 C 13 14.656 0.1 . 1 . . . . . . . . 7229 1 413 . 1 1 37 37 ILE C C 13 175.842 0.1 . 1 . . . . . . . . 7229 1 414 . 1 1 38 38 THR N N 15 123.980 0.1 . 1 . . . . . . . . 7229 1 415 . 1 1 38 38 THR H H 1 8.976 0.02 . 1 . . . . . . . . 7229 1 416 . 1 1 38 38 THR CA C 13 62.560 0.1 . 1 . . . . . . . . 7229 1 417 . 1 1 38 38 THR HA H 1 4.960 0.02 . 1 . . . . . . . . 7229 1 418 . 1 1 38 38 THR CB C 13 69.718 0.1 . 1 . . . . . . . . 7229 1 419 . 1 1 38 38 THR HB H 1 3.950 0.02 . 1 . . . . . . . . 7229 1 420 . 1 1 38 38 THR HG21 H 1 1.293 0.02 . 1 . . . . . . . . 7229 1 421 . 1 1 38 38 THR HG22 H 1 1.293 0.02 . 1 . . . . . . . . 7229 1 422 . 1 1 38 38 THR HG23 H 1 1.293 0.02 . 1 . . . . . . . . 7229 1 423 . 1 1 38 38 THR CG2 C 13 21.489 0.1 . 1 . . . . . . . . 7229 1 424 . 1 1 38 38 THR C C 13 175.699 0.1 . 1 . . . . . . . . 7229 1 425 . 1 1 39 39 THR N N 15 118.717 0.1 . 1 . . . . . . . . 7229 1 426 . 1 1 39 39 THR H H 1 8.564 0.02 . 1 . . . . . . . . 7229 1 427 . 1 1 39 39 THR CA C 13 61.007 0.1 . 1 . . . . . . . . 7229 1 428 . 1 1 39 39 THR HA H 1 5.090 0.02 . 1 . . . . . . . . 7229 1 429 . 1 1 39 39 THR CB C 13 71.822 0.1 . 1 . . . . . . . . 7229 1 430 . 1 1 39 39 THR HB H 1 4.621 0.02 . 1 . . . . . . . . 7229 1 431 . 1 1 39 39 THR HG21 H 1 1.036 0.02 . 1 . . . . . . . . 7229 1 432 . 1 1 39 39 THR HG22 H 1 1.036 0.02 . 1 . . . . . . . . 7229 1 433 . 1 1 39 39 THR HG23 H 1 1.036 0.02 . 1 . . . . . . . . 7229 1 434 . 1 1 39 39 THR CG2 C 13 22.460 0.1 . 1 . . . . . . . . 7229 1 435 . 1 1 39 39 THR C C 13 174.870 0.1 . 1 . . . . . . . . 7229 1 436 . 1 1 40 40 LYS N N 15 118.528 0.1 . 1 . . . . . . . . 7229 1 437 . 1 1 40 40 LYS H H 1 8.406 0.02 . 1 . . . . . . . . 7229 1 438 . 1 1 40 40 LYS C C 13 178.370 0.1 . 1 . . . . . . . . 7229 1 439 . 1 1 42 42 VAL N N 15 116.828 0.1 . 1 . . . . . . . . 7229 1 440 . 1 1 42 42 VAL H H 1 7.825 0.02 . 1 . . . . . . . . 7229 1 441 . 1 1 42 42 VAL CA C 13 61.810 0.1 . 1 . . . . . . . . 7229 1 442 . 1 1 42 42 VAL HA H 1 4.380 0.02 . 1 . . . . . . . . 7229 1 443 . 1 1 42 42 VAL CB C 13 32.504 0.1 . 1 . . . . . . . . 7229 1 444 . 1 1 42 42 VAL HB H 1 2.306 0.02 . 1 . . . . . . . . 7229 1 445 . 1 1 42 42 VAL HG11 H 1 0.907 0.02 . 2 . . . . . . . . 7229 1 446 . 1 1 42 42 VAL HG12 H 1 0.907 0.02 . 2 . . . . . . . . 7229 1 447 . 1 1 42 42 VAL HG13 H 1 0.907 0.02 . 2 . . . . . . . . 7229 1 448 . 1 1 42 42 VAL HG21 H 1 0.972 0.02 . 2 . . . . . . . . 7229 1 449 . 1 1 42 42 VAL HG22 H 1 0.972 0.02 . 2 . . . . . . . . 7229 1 450 . 1 1 42 42 VAL HG23 H 1 0.972 0.02 . 2 . . . . . . . . 7229 1 451 . 1 1 42 42 VAL CG1 C 13 19.548 0.1 . 1 . . . . . . . . 7229 1 452 . 1 1 42 42 VAL CG2 C 13 21.489 0.1 . 1 . . . . . . . . 7229 1 453 . 1 1 42 42 VAL C C 13 176.653 0.1 . 1 . . . . . . . . 7229 1 454 . 1 1 43 43 SER N N 15 116.888 0.1 . 1 . . . . . . . . 7229 1 455 . 1 1 43 43 SER H H 1 8.008 0.02 . 1 . . . . . . . . 7229 1 456 . 1 1 43 43 SER C C 13 176.187 0.1 . 1 . . . . . . . . 7229 1 457 . 1 1 44 44 ARG CA C 13 57.709 0.1 . 1 . . . . . . . . 7229 1 458 . 1 1 44 44 ARG HA H 1 4.118 0.02 . 1 . . . . . . . . 7229 1 459 . 1 1 44 44 ARG CB C 13 30.219 0.1 . 1 . . . . . . . . 7229 1 460 . 1 1 44 44 ARG HB2 H 1 1.598 0.02 . 1 . . . . . . . . 7229 1 461 . 1 1 44 44 ARG HB3 H 1 1.598 0.02 . 1 . . . . . . . . 7229 1 462 . 1 1 44 44 ARG CG C 13 27.032 0.1 . 1 . . . . . . . . 7229 1 463 . 1 1 44 44 ARG HG2 H 1 1.276 0.02 . 2 . . . . . . . . 7229 1 464 . 1 1 44 44 ARG HG3 H 1 0.953 0.02 . 2 . . . . . . . . 7229 1 465 . 1 1 44 44 ARG CD C 13 43.481 0.1 . 1 . . . . . . . . 7229 1 466 . 1 1 44 44 ARG HD2 H 1 3.041 0.02 . 1 . . . . . . . . 7229 1 467 . 1 1 44 44 ARG HD3 H 1 3.041 0.02 . 1 . . . . . . . . 7229 1 468 . 1 1 44 44 ARG C C 13 176.072 0.1 . 1 . . . . . . . . 7229 1 469 . 1 1 45 45 TYR N N 15 117.184 0.1 . 1 . . . . . . . . 7229 1 470 . 1 1 45 45 TYR H H 1 7.559 0.02 . 1 . . . . . . . . 7229 1 471 . 1 1 45 45 TYR CA C 13 57.826 0.1 . 1 . . . . . . . . 7229 1 472 . 1 1 45 45 TYR HA H 1 4.610 0.02 . 1 . . . . . . . . 7229 1 473 . 1 1 45 45 TYR CB C 13 39.643 0.1 . 1 . . . . . . . . 7229 1 474 . 1 1 45 45 TYR HB2 H 1 2.938 0.02 . 2 . . . . . . . . 7229 1 475 . 1 1 45 45 TYR HB3 H 1 3.323 0.02 . 2 . . . . . . . . 7229 1 476 . 1 1 45 45 TYR CD1 C 13 133.090 0.1 . 1 . . . . . . . . 7229 1 477 . 1 1 45 45 TYR HD1 H 1 7.129 0.02 . 1 . . . . . . . . 7229 1 478 . 1 1 45 45 TYR CE1 C 13 118.588 0.1 . 1 . . . . . . . . 7229 1 479 . 1 1 45 45 TYR HE1 H 1 6.967 0.02 . 1 . . . . . . . . 7229 1 480 . 1 1 45 45 TYR HE2 H 1 6.967 0.02 . 1 . . . . . . . . 7229 1 481 . 1 1 45 45 TYR HD2 H 1 7.129 0.02 . 1 . . . . . . . . 7229 1 482 . 1 1 45 45 TYR C C 13 176.240 0.1 . 1 . . . . . . . . 7229 1 483 . 1 1 46 46 ARG N N 15 117.958 0.1 . 1 . . . . . . . . 7229 1 484 . 1 1 46 46 ARG H H 1 8.229 0.02 . 1 . . . . . . . . 7229 1 485 . 1 1 46 46 ARG CA C 13 56.713 0.1 . 1 . . . . . . . . 7229 1 486 . 1 1 46 46 ARG HA H 1 4.334 0.02 . 1 . . . . . . . . 7229 1 487 . 1 1 46 46 ARG CB C 13 29.620 0.1 . 1 . . . . . . . . 7229 1 488 . 1 1 46 46 ARG HB2 H 1 1.906 0.02 . 2 . . . . . . . . 7229 1 489 . 1 1 46 46 ARG HB3 H 1 2.024 0.02 . 2 . . . . . . . . 7229 1 490 . 1 1 46 46 ARG CG C 13 27.307 0.1 . 1 . . . . . . . . 7229 1 491 . 1 1 46 46 ARG HG2 H 1 1.677 0.02 . 1 . . . . . . . . 7229 1 492 . 1 1 46 46 ARG HG3 H 1 1.677 0.02 . 1 . . . . . . . . 7229 1 493 . 1 1 46 46 ARG CD C 13 43.647 0.1 . 1 . . . . . . . . 7229 1 494 . 1 1 46 46 ARG HD2 H 1 3.281 0.02 . 1 . . . . . . . . 7229 1 495 . 1 1 46 46 ARG HD3 H 1 3.281 0.02 . 1 . . . . . . . . 7229 1 496 . 1 1 46 46 ARG C C 13 176.570 0.1 . 1 . . . . . . . . 7229 1 497 . 1 1 47 47 GLY N N 15 108.422 0.1 . 1 . . . . . . . . 7229 1 498 . 1 1 47 47 GLY H H 1 7.610 0.02 . 1 . . . . . . . . 7229 1 499 . 1 1 47 47 GLY CA C 13 45.351 0.1 . 1 . . . . . . . . 7229 1 500 . 1 1 47 47 GLY HA2 H 1 4.044 0.02 . 2 . . . . . . . . 7229 1 501 . 1 1 47 47 GLY HA3 H 1 3.948 0.02 . 2 . . . . . . . . 7229 1 502 . 1 1 47 47 GLY C C 13 174.337 0.1 . 1 . . . . . . . . 7229 1 503 . 1 1 48 48 GLN N N 15 118.528 0.1 . 1 . . . . . . . . 7229 1 504 . 1 1 48 48 GLN H H 1 7.859 0.02 . 1 . . . . . . . . 7229 1 505 . 1 1 48 48 GLN CA C 13 56.051 0.1 . 1 . . . . . . . . 7229 1 506 . 1 1 48 48 GLN HA H 1 4.417 0.02 . 1 . . . . . . . . 7229 1 507 . 1 1 48 48 GLN CB C 13 31.514 0.1 . 1 . . . . . . . . 7229 1 508 . 1 1 48 48 GLN HB2 H 1 2.004 0.02 . 2 . . . . . . . . 7229 1 509 . 1 1 48 48 GLN HB3 H 1 2.096 0.02 . 2 . . . . . . . . 7229 1 510 . 1 1 48 48 GLN CG C 13 34.536 0.1 . 1 . . . . . . . . 7229 1 511 . 1 1 48 48 GLN HG2 H 1 2.359 0.02 . 1 . . . . . . . . 7229 1 512 . 1 1 48 48 GLN HG3 H 1 2.359 0.02 . 1 . . . . . . . . 7229 1 513 . 1 1 48 48 GLN NE2 N 15 112.093 0.1 . 1 . . . . . . . . 7229 1 514 . 1 1 48 48 GLN HE21 H 1 7.553 0.02 . 2 . . . . . . . . 7229 1 515 . 1 1 48 48 GLN HE22 H 1 6.922 0.02 . 2 . . . . . . . . 7229 1 516 . 1 1 48 48 GLN C C 13 175.708 0.1 . 1 . . . . . . . . 7229 1 517 . 1 1 49 49 GLU N N 15 121.249 0.1 . 1 . . . . . . . . 7229 1 518 . 1 1 49 49 GLU H H 1 8.176 0.02 . 1 . . . . . . . . 7229 1 519 . 1 1 49 49 GLU CA C 13 55.404 0.1 . 1 . . . . . . . . 7229 1 520 . 1 1 49 49 GLU HA H 1 5.127 0.02 . 1 . . . . . . . . 7229 1 521 . 1 1 49 49 GLU CB C 13 32.161 0.1 . 1 . . . . . . . . 7229 1 522 . 1 1 49 49 GLU HB2 H 1 1.693 0.02 . 2 . . . . . . . . 7229 1 523 . 1 1 49 49 GLU HB3 H 1 1.825 0.02 . 2 . . . . . . . . 7229 1 524 . 1 1 49 49 GLU CG C 13 36.976 0.1 . 1 . . . . . . . . 7229 1 525 . 1 1 49 49 GLU HG2 H 1 2.081 0.02 . 2 . . . . . . . . 7229 1 526 . 1 1 49 49 GLU HG3 H 1 2.195 0.02 . 2 . . . . . . . . 7229 1 527 . 1 1 49 49 GLU C C 13 176.120 0.1 . 1 . . . . . . . . 7229 1 528 . 1 1 50 50 HIS N N 15 122.932 0.1 . 1 . . . . . . . . 7229 1 529 . 1 1 50 50 HIS H H 1 9.099 0.02 . 1 . . . . . . . . 7229 1 530 . 1 1 50 50 HIS CA C 13 55.400 0.1 . 1 . . . . . . . . 7229 1 531 . 1 1 50 50 HIS HA H 1 4.737 0.02 . 1 . . . . . . . . 7229 1 532 . 1 1 50 50 HIS CB C 13 34.729 0.1 . 1 . . . . . . . . 7229 1 533 . 1 1 50 50 HIS HB2 H 1 2.438 0.02 . 2 . . . . . . . . 7229 1 534 . 1 1 50 50 HIS HB3 H 1 2.886 0.02 . 2 . . . . . . . . 7229 1 535 . 1 1 50 50 HIS CD2 C 13 118.394 0.1 . 1 . . . . . . . . 7229 1 536 . 1 1 50 50 HIS CE1 C 13 138.516 0.1 . 1 . . . . . . . . 7229 1 537 . 1 1 50 50 HIS HD2 H 1 6.478 0.02 . 1 . . . . . . . . 7229 1 538 . 1 1 50 50 HIS HE1 H 1 7.591 0.02 . 1 . . . . . . . . 7229 1 539 . 1 1 50 50 HIS C C 13 173.320 0.1 . 1 . . . . . . . . 7229 1 540 . 1 1 51 51 CYS N N 15 122.867 0.1 . 1 . . . . . . . . 7229 1 541 . 1 1 51 51 CYS H H 1 8.793 0.02 . 1 . . . . . . . . 7229 1 542 . 1 1 51 51 CYS CA C 13 55.200 0.1 . 1 . . . . . . . . 7229 1 543 . 1 1 51 51 CYS HA H 1 5.398 0.02 . 1 . . . . . . . . 7229 1 544 . 1 1 51 51 CYS CB C 13 40.897 0.1 . 1 . . . . . . . . 7229 1 545 . 1 1 51 51 CYS HB2 H 1 3.277 0.02 . 2 . . . . . . . . 7229 1 546 . 1 1 51 51 CYS HB3 H 1 2.889 0.02 . 2 . . . . . . . . 7229 1 547 . 1 1 51 51 CYS C C 13 173.540 0.1 . 1 . . . . . . . . 7229 1 548 . 1 1 52 52 LEU N N 15 127.647 0.1 . 1 . . . . . . . . 7229 1 549 . 1 1 52 52 LEU H H 1 9.637 0.02 . 1 . . . . . . . . 7229 1 550 . 1 1 52 52 LEU CA C 13 53.891 0.1 . 1 . . . . . . . . 7229 1 551 . 1 1 52 52 LEU HA H 1 4.811 0.02 . 1 . . . . . . . . 7229 1 552 . 1 1 52 52 LEU CB C 13 45.936 0.1 . 1 . . . . . . . . 7229 1 553 . 1 1 52 52 LEU HB2 H 1 1.405 0.02 . 2 . . . . . . . . 7229 1 554 . 1 1 52 52 LEU HB3 H 1 1.728 0.02 . 2 . . . . . . . . 7229 1 555 . 1 1 52 52 LEU CG C 13 27.954 0.1 . 1 . . . . . . . . 7229 1 556 . 1 1 52 52 LEU HG H 1 1.392 0.02 . 1 . . . . . . . . 7229 1 557 . 1 1 52 52 LEU HD11 H 1 0.710 0.02 . 2 . . . . . . . . 7229 1 558 . 1 1 52 52 LEU HD12 H 1 0.710 0.02 . 2 . . . . . . . . 7229 1 559 . 1 1 52 52 LEU HD13 H 1 0.710 0.02 . 2 . . . . . . . . 7229 1 560 . 1 1 52 52 LEU HD21 H 1 0.462 0.02 . 2 . . . . . . . . 7229 1 561 . 1 1 52 52 LEU HD22 H 1 0.462 0.02 . 2 . . . . . . . . 7229 1 562 . 1 1 52 52 LEU HD23 H 1 0.462 0.02 . 2 . . . . . . . . 7229 1 563 . 1 1 52 52 LEU CD1 C 13 23.748 0.1 . 1 . . . . . . . . 7229 1 564 . 1 1 52 52 LEU CD2 C 13 25.921 0.1 . 1 . . . . . . . . 7229 1 565 . 1 1 52 52 LEU C C 13 175.602 0.1 . 1 . . . . . . . . 7229 1 566 . 1 1 53 53 HIS N N 15 124.905 0.1 . 1 . . . . . . . . 7229 1 567 . 1 1 53 53 HIS H H 1 8.964 0.02 . 1 . . . . . . . . 7229 1 568 . 1 1 53 53 HIS CA C 13 55.781 0.1 . 1 . . . . . . . . 7229 1 569 . 1 1 53 53 HIS HA H 1 4.880 0.02 . 1 . . . . . . . . 7229 1 570 . 1 1 53 53 HIS CB C 13 32.161 0.1 . 1 . . . . . . . . 7229 1 571 . 1 1 53 53 HIS HB2 H 1 3.161 0.02 . 2 . . . . . . . . 7229 1 572 . 1 1 53 53 HIS HB3 H 1 3.003 0.02 . 2 . . . . . . . . 7229 1 573 . 1 1 53 53 HIS CD2 C 13 117.410 0.1 . 1 . . . . . . . . 7229 1 574 . 1 1 53 53 HIS CE1 C 13 139.556 0.1 . 1 . . . . . . . . 7229 1 575 . 1 1 53 53 HIS HD2 H 1 7.157 0.02 . 1 . . . . . . . . 7229 1 576 . 1 1 53 53 HIS HE1 H 1 7.744 0.02 . 1 . . . . . . . . 7229 1 577 . 1 1 53 53 HIS C C 13 177.690 0.1 . 1 . . . . . . . . 7229 1 578 . 1 1 54 54 PRO CD C 13 52.869 0.1 . 1 . . . . . . . . 7229 1 579 . 1 1 54 54 PRO CA C 13 65.181 0.1 . 1 . . . . . . . . 7229 1 580 . 1 1 54 54 PRO HA H 1 4.341 0.02 . 1 . . . . . . . . 7229 1 581 . 1 1 54 54 PRO CB C 13 33.209 0.1 . 1 . . . . . . . . 7229 1 582 . 1 1 54 54 PRO HB2 H 1 2.225 0.02 . 2 . . . . . . . . 7229 1 583 . 1 1 54 54 PRO HB3 H 1 2.067 0.02 . 2 . . . . . . . . 7229 1 584 . 1 1 54 54 PRO CG C 13 27.631 0.1 . 1 . . . . . . . . 7229 1 585 . 1 1 54 54 PRO HG2 H 1 2.084 0.02 . 1 . . . . . . . . 7229 1 586 . 1 1 54 54 PRO HG3 H 1 2.084 0.02 . 1 . . . . . . . . 7229 1 587 . 1 1 54 54 PRO HD2 H 1 3.307 0.02 . 2 . . . . . . . . 7229 1 588 . 1 1 54 54 PRO HD3 H 1 4.237 0.02 . 2 . . . . . . . . 7229 1 589 . 1 1 54 54 PRO C C 13 177.048 0.1 . 1 . . . . . . . . 7229 1 590 . 1 1 55 55 LYS N N 15 117.806 0.1 . 1 . . . . . . . . 7229 1 591 . 1 1 55 55 LYS H H 1 9.863 0.02 . 1 . . . . . . . . 7229 1 592 . 1 1 55 55 LYS CA C 13 57.181 0.1 . 1 . . . . . . . . 7229 1 593 . 1 1 55 55 LYS HA H 1 4.345 0.02 . 1 . . . . . . . . 7229 1 594 . 1 1 55 55 LYS CB C 13 32.848 0.1 . 1 . . . . . . . . 7229 1 595 . 1 1 55 55 LYS HB2 H 1 1.971 0.02 . 2 . . . . . . . . 7229 1 596 . 1 1 55 55 LYS HB3 H 1 1.906 0.02 . 2 . . . . . . . . 7229 1 597 . 1 1 55 55 LYS CG C 13 26.062 0.1 . 1 . . . . . . . . 7229 1 598 . 1 1 55 55 LYS HG2 H 1 1.532 0.02 . 2 . . . . . . . . 7229 1 599 . 1 1 55 55 LYS HG3 H 1 1.430 0.02 . 2 . . . . . . . . 7229 1 600 . 1 1 55 55 LYS CD C 13 29.708 0.1 . 1 . . . . . . . . 7229 1 601 . 1 1 55 55 LYS HD2 H 1 1.685 0.02 . 2 . . . . . . . . 7229 1 602 . 1 1 55 55 LYS HD3 H 1 1.843 0.02 . 2 . . . . . . . . 7229 1 603 . 1 1 55 55 LYS CE C 13 42.498 0.1 . 1 . . . . . . . . 7229 1 604 . 1 1 55 55 LYS HE2 H 1 3.000 0.02 . 2 . . . . . . . . 7229 1 605 . 1 1 55 55 LYS HE3 H 1 2.933 0.02 . 2 . . . . . . . . 7229 1 606 . 1 1 55 55 LYS C C 13 177.681 0.1 . 1 . . . . . . . . 7229 1 607 . 1 1 56 56 LEU N N 15 118.579 0.1 . 1 . . . . . . . . 7229 1 608 . 1 1 56 56 LEU H H 1 7.220 0.02 . 1 . . . . . . . . 7229 1 609 . 1 1 56 56 LEU CA C 13 54.810 0.1 . 1 . . . . . . . . 7229 1 610 . 1 1 56 56 LEU HA H 1 4.446 0.02 . 1 . . . . . . . . 7229 1 611 . 1 1 56 56 LEU CB C 13 42.515 0.1 . 1 . . . . . . . . 7229 1 612 . 1 1 56 56 LEU HB2 H 1 1.993 0.02 . 2 . . . . . . . . 7229 1 613 . 1 1 56 56 LEU HB3 H 1 1.856 0.02 . 2 . . . . . . . . 7229 1 614 . 1 1 56 56 LEU CG C 13 27.307 0.1 . 1 . . . . . . . . 7229 1 615 . 1 1 56 56 LEU HG H 1 1.755 0.02 . 1 . . . . . . . . 7229 1 616 . 1 1 56 56 LEU HD11 H 1 0.912 0.02 . 2 . . . . . . . . 7229 1 617 . 1 1 56 56 LEU HD12 H 1 0.912 0.02 . 2 . . . . . . . . 7229 1 618 . 1 1 56 56 LEU HD13 H 1 0.912 0.02 . 2 . . . . . . . . 7229 1 619 . 1 1 56 56 LEU HD21 H 1 1.080 0.02 . 2 . . . . . . . . 7229 1 620 . 1 1 56 56 LEU HD22 H 1 1.080 0.02 . 2 . . . . . . . . 7229 1 621 . 1 1 56 56 LEU HD23 H 1 1.080 0.02 . 2 . . . . . . . . 7229 1 622 . 1 1 56 56 LEU CD1 C 13 22.777 0.1 . 1 . . . . . . . . 7229 1 623 . 1 1 56 56 LEU CD2 C 13 26.337 0.1 . 1 . . . . . . . . 7229 1 624 . 1 1 56 56 LEU C C 13 175.591 0.1 . 1 . . . . . . . . 7229 1 625 . 1 1 57 57 GLN CA C 13 59.663 0.1 . 1 . . . . . . . . 7229 1 626 . 1 1 57 57 GLN HA H 1 4.044 0.02 . 1 . . . . . . . . 7229 1 627 . 1 1 57 57 GLN CB C 13 28.278 0.1 . 1 . . . . . . . . 7229 1 628 . 1 1 57 57 GLN HB2 H 1 2.240 0.02 . 2 . . . . . . . . 7229 1 629 . 1 1 57 57 GLN HB3 H 1 2.186 0.02 . 2 . . . . . . . . 7229 1 630 . 1 1 57 57 GLN CG C 13 34.102 0.1 . 1 . . . . . . . . 7229 1 631 . 1 1 57 57 GLN HG2 H 1 2.557 0.02 . 1 . . . . . . . . 7229 1 632 . 1 1 57 57 GLN HG3 H 1 2.557 0.02 . 1 . . . . . . . . 7229 1 633 . 1 1 57 57 GLN NE2 N 15 112.901 0.1 . 1 . . . . . . . . 7229 1 634 . 1 1 57 57 GLN HE21 H 1 7.664 0.02 . 2 . . . . . . . . 7229 1 635 . 1 1 57 57 GLN HE22 H 1 7.031 0.02 . 2 . . . . . . . . 7229 1 636 . 1 1 58 58 SER CA C 13 61.066 0.1 . 1 . . . . . . . . 7229 1 637 . 1 1 58 58 SER HA H 1 4.144 0.02 . 1 . . . . . . . . 7229 1 638 . 1 1 58 58 SER CB C 13 61.928 0.1 . 1 . . . . . . . . 7229 1 639 . 1 1 58 58 SER HB2 H 1 4.044 0.02 . 1 . . . . . . . . 7229 1 640 . 1 1 58 58 SER HB3 H 1 4.044 0.02 . 1 . . . . . . . . 7229 1 641 . 1 1 58 58 SER C C 13 177.840 0.1 . 1 . . . . . . . . 7229 1 642 . 1 1 59 59 THR N N 15 121.826 0.1 . 1 . . . . . . . . 7229 1 643 . 1 1 59 59 THR H H 1 7.294 0.02 . 1 . . . . . . . . 7229 1 644 . 1 1 59 59 THR CA C 13 65.993 0.1 . 1 . . . . . . . . 7229 1 645 . 1 1 59 59 THR HA H 1 4.032 0.02 . 1 . . . . . . . . 7229 1 646 . 1 1 59 59 THR CB C 13 68.559 0.1 . 1 . . . . . . . . 7229 1 647 . 1 1 59 59 THR HB H 1 4.575 0.02 . 1 . . . . . . . . 7229 1 648 . 1 1 59 59 THR HG21 H 1 1.169 0.02 . 1 . . . . . . . . 7229 1 649 . 1 1 59 59 THR HG22 H 1 1.169 0.02 . 1 . . . . . . . . 7229 1 650 . 1 1 59 59 THR HG23 H 1 1.169 0.02 . 1 . . . . . . . . 7229 1 651 . 1 1 59 59 THR CG2 C 13 25.259 0.1 . 1 . . . . . . . . 7229 1 652 . 1 1 59 59 THR C C 13 175.406 0.1 . 1 . . . . . . . . 7229 1 653 . 1 1 60 60 LYS N N 15 122.193 0.1 . 1 . . . . . . . . 7229 1 654 . 1 1 60 60 LYS H H 1 7.972 0.02 . 1 . . . . . . . . 7229 1 655 . 1 1 60 60 LYS CA C 13 60.752 0.1 . 1 . . . . . . . . 7229 1 656 . 1 1 60 60 LYS HA H 1 3.941 0.02 . 1 . . . . . . . . 7229 1 657 . 1 1 60 60 LYS CB C 13 32.479 0.1 . 1 . . . . . . . . 7229 1 658 . 1 1 60 60 LYS HB2 H 1 1.973 0.02 . 1 . . . . . . . . 7229 1 659 . 1 1 60 60 LYS HB3 H 1 1.973 0.02 . 1 . . . . . . . . 7229 1 660 . 1 1 60 60 LYS CG C 13 25.947 0.1 . 1 . . . . . . . . 7229 1 661 . 1 1 60 60 LYS HG2 H 1 1.473 0.02 . 2 . . . . . . . . 7229 1 662 . 1 1 60 60 LYS HG3 H 1 1.655 0.02 . 2 . . . . . . . . 7229 1 663 . 1 1 60 60 LYS CD C 13 29.896 0.1 . 1 . . . . . . . . 7229 1 664 . 1 1 60 60 LYS HD2 H 1 1.749 0.02 . 2 . . . . . . . . 7229 1 665 . 1 1 60 60 LYS HD3 H 1 1.643 0.02 . 2 . . . . . . . . 7229 1 666 . 1 1 60 60 LYS CE C 13 42.405 0.1 . 1 . . . . . . . . 7229 1 667 . 1 1 60 60 LYS HE2 H 1 3.001 0.02 . 1 . . . . . . . . 7229 1 668 . 1 1 60 60 LYS HE3 H 1 3.001 0.02 . 1 . . . . . . . . 7229 1 669 . 1 1 60 60 LYS C C 13 179.962 0.1 . 1 . . . . . . . . 7229 1 670 . 1 1 61 61 ARG N N 15 119.067 0.1 . 1 . . . . . . . . 7229 1 671 . 1 1 61 61 ARG H H 1 8.309 0.02 . 1 . . . . . . . . 7229 1 672 . 1 1 61 61 ARG CA C 13 59.924 0.1 . 1 . . . . . . . . 7229 1 673 . 1 1 61 61 ARG HA H 1 3.968 0.02 . 1 . . . . . . . . 7229 1 674 . 1 1 61 61 ARG CB C 13 30.469 0.1 . 1 . . . . . . . . 7229 1 675 . 1 1 61 61 ARG HB2 H 1 1.863 0.02 . 2 . . . . . . . . 7229 1 676 . 1 1 61 61 ARG HB3 H 1 1.667 0.02 . 2 . . . . . . . . 7229 1 677 . 1 1 61 61 ARG CG C 13 28.015 0.1 . 1 . . . . . . . . 7229 1 678 . 1 1 61 61 ARG HG2 H 1 1.739 0.02 . 2 . . . . . . . . 7229 1 679 . 1 1 61 61 ARG HG3 H 1 1.509 0.02 . 2 . . . . . . . . 7229 1 680 . 1 1 61 61 ARG CD C 13 44.096 0.1 . 1 . . . . . . . . 7229 1 681 . 1 1 61 61 ARG HD2 H 1 3.160 0.02 . 1 . . . . . . . . 7229 1 682 . 1 1 61 61 ARG HD3 H 1 3.160 0.02 . 1 . . . . . . . . 7229 1 683 . 1 1 61 61 ARG C C 13 177.755 0.1 . 1 . . . . . . . . 7229 1 684 . 1 1 62 62 PHE N N 15 120.591 0.1 . 1 . . . . . . . . 7229 1 685 . 1 1 62 62 PHE H H 1 7.785 0.02 . 1 . . . . . . . . 7229 1 686 . 1 1 62 62 PHE CA C 13 62.465 0.1 . 1 . . . . . . . . 7229 1 687 . 1 1 62 62 PHE HA H 1 4.337 0.02 . 1 . . . . . . . . 7229 1 688 . 1 1 62 62 PHE CB C 13 39.603 0.1 . 1 . . . . . . . . 7229 1 689 . 1 1 62 62 PHE HB2 H 1 3.308 0.02 . 2 . . . . . . . . 7229 1 690 . 1 1 62 62 PHE HB3 H 1 3.391 0.02 . 2 . . . . . . . . 7229 1 691 . 1 1 62 62 PHE CD1 C 13 131.969 0.1 . 1 . . . . . . . . 7229 1 692 . 1 1 62 62 PHE HD1 H 1 7.183 0.02 . 1 . . . . . . . . 7229 1 693 . 1 1 62 62 PHE CE1 C 13 131.063 0.1 . 1 . . . . . . . . 7229 1 694 . 1 1 62 62 PHE HE1 H 1 7.057 0.02 . 1 . . . . . . . . 7229 1 695 . 1 1 62 62 PHE CZ C 13 128.878 0.1 . 1 . . . . . . . . 7229 1 696 . 1 1 62 62 PHE HZ H 1 6.870 0.02 . 1 . . . . . . . . 7229 1 697 . 1 1 62 62 PHE HE2 H 1 7.057 0.02 . 1 . . . . . . . . 7229 1 698 . 1 1 62 62 PHE HD2 H 1 7.183 0.02 . 1 . . . . . . . . 7229 1 699 . 1 1 62 62 PHE C C 13 177.774 0.1 . 1 . . . . . . . . 7229 1 700 . 1 1 63 63 ILE N N 15 118.389 0.1 . 1 . . . . . . . . 7229 1 701 . 1 1 63 63 ILE H H 1 8.404 0.02 . 1 . . . . . . . . 7229 1 702 . 1 1 63 63 ILE CA C 13 66.152 0.1 . 1 . . . . . . . . 7229 1 703 . 1 1 63 63 ILE HA H 1 3.575 0.02 . 1 . . . . . . . . 7229 1 704 . 1 1 63 63 ILE CB C 13 38.966 0.1 . 1 . . . . . . . . 7229 1 705 . 1 1 63 63 ILE HB H 1 1.943 0.02 . 1 . . . . . . . . 7229 1 706 . 1 1 63 63 ILE HG21 H 1 0.996 0.02 . 1 . . . . . . . . 7229 1 707 . 1 1 63 63 ILE HG22 H 1 0.996 0.02 . 1 . . . . . . . . 7229 1 708 . 1 1 63 63 ILE HG23 H 1 0.996 0.02 . 1 . . . . . . . . 7229 1 709 . 1 1 63 63 ILE CG2 C 13 17.606 0.1 . 1 . . . . . . . . 7229 1 710 . 1 1 63 63 ILE CG1 C 13 29.249 0.1 . 1 . . . . . . . . 7229 1 711 . 1 1 63 63 ILE HG12 H 1 1.962 0.02 . 2 . . . . . . . . 7229 1 712 . 1 1 63 63 ILE HG13 H 1 1.126 0.02 . 2 . . . . . . . . 7229 1 713 . 1 1 63 63 ILE HD11 H 1 0.930 0.02 . 1 . . . . . . . . 7229 1 714 . 1 1 63 63 ILE HD12 H 1 0.930 0.02 . 1 . . . . . . . . 7229 1 715 . 1 1 63 63 ILE HD13 H 1 0.930 0.02 . 1 . . . . . . . . 7229 1 716 . 1 1 63 63 ILE CD1 C 13 14.076 0.1 . 1 . . . . . . . . 7229 1 717 . 1 1 63 63 ILE C C 13 177.624 0.1 . 1 . . . . . . . . 7229 1 718 . 1 1 64 64 LYS N N 15 119.472 0.1 . 1 . . . . . . . . 7229 1 719 . 1 1 64 64 LYS H H 1 7.790 0.02 . 1 . . . . . . . . 7229 1 720 . 1 1 64 64 LYS CA C 13 59.971 0.1 . 1 . . . . . . . . 7229 1 721 . 1 1 64 64 LYS HA H 1 4.049 0.02 . 1 . . . . . . . . 7229 1 722 . 1 1 64 64 LYS CB C 13 32.484 0.1 . 1 . . . . . . . . 7229 1 723 . 1 1 64 64 LYS HB2 H 1 1.886 0.02 . 1 . . . . . . . . 7229 1 724 . 1 1 64 64 LYS HB3 H 1 1.886 0.02 . 1 . . . . . . . . 7229 1 725 . 1 1 64 64 LYS CG C 13 25.307 0.1 . 1 . . . . . . . . 7229 1 726 . 1 1 64 64 LYS HG2 H 1 1.189 0.02 . 2 . . . . . . . . 7229 1 727 . 1 1 64 64 LYS HG3 H 1 1.468 0.02 . 2 . . . . . . . . 7229 1 728 . 1 1 64 64 LYS CD C 13 29.649 0.1 . 1 . . . . . . . . 7229 1 729 . 1 1 64 64 LYS HD2 H 1 1.620 0.02 . 1 . . . . . . . . 7229 1 730 . 1 1 64 64 LYS HD3 H 1 1.620 0.02 . 1 . . . . . . . . 7229 1 731 . 1 1 64 64 LYS CE C 13 42.239 0.1 . 1 . . . . . . . . 7229 1 732 . 1 1 64 64 LYS HE2 H 1 2.869 0.02 . 1 . . . . . . . . 7229 1 733 . 1 1 64 64 LYS HE3 H 1 2.869 0.02 . 1 . . . . . . . . 7229 1 734 . 1 1 64 64 LYS C C 13 180.223 0.1 . 1 . . . . . . . . 7229 1 735 . 1 1 65 65 TRP N N 15 120.787 0.1 . 1 . . . . . . . . 7229 1 736 . 1 1 65 65 TRP H H 1 8.343 0.02 . 1 . . . . . . . . 7229 1 737 . 1 1 65 65 TRP CA C 13 60.418 0.1 . 1 . . . . . . . . 7229 1 738 . 1 1 65 65 TRP HA H 1 4.373 0.02 . 1 . . . . . . . . 7229 1 739 . 1 1 65 65 TRP CB C 13 28.925 0.1 . 1 . . . . . . . . 7229 1 740 . 1 1 65 65 TRP HB2 H 1 3.206 0.02 . 2 . . . . . . . . 7229 1 741 . 1 1 65 65 TRP HB3 H 1 3.281 0.02 . 2 . . . . . . . . 7229 1 742 . 1 1 65 65 TRP CD1 C 13 126.645 0.1 . 1 . . . . . . . . 7229 1 743 . 1 1 65 65 TRP NE1 N 15 128.505 0.1 . 1 . . . . . . . . 7229 1 744 . 1 1 65 65 TRP HD1 H 1 7.175 0.02 . 1 . . . . . . . . 7229 1 745 . 1 1 65 65 TRP CZ3 C 13 120.787 0.1 . 1 . . . . . . . . 7229 1 746 . 1 1 65 65 TRP CZ2 C 13 114.544 0.1 . 1 . . . . . . . . 7229 1 747 . 1 1 65 65 TRP HE1 H 1 10.049 0.02 . 1 . . . . . . . . 7229 1 748 . 1 1 65 65 TRP HZ3 H 1 7.215 0.02 . 1 . . . . . . . . 7229 1 749 . 1 1 65 65 TRP CH2 C 13 124.438 0.1 . 1 . . . . . . . . 7229 1 750 . 1 1 65 65 TRP HZ2 H 1 7.227 0.02 . 1 . . . . . . . . 7229 1 751 . 1 1 65 65 TRP HH2 H 1 7.008 0.02 . 1 . . . . . . . . 7229 1 752 . 1 1 65 65 TRP C C 13 178.452 0.1 . 1 . . . . . . . . 7229 1 753 . 1 1 66 66 TYR N N 15 122.900 0.1 . 1 . . . . . . . . 7229 1 754 . 1 1 66 66 TYR H H 1 8.925 0.02 . 1 . . . . . . . . 7229 1 755 . 1 1 66 66 TYR CA C 13 61.967 0.1 . 1 . . . . . . . . 7229 1 756 . 1 1 66 66 TYR HA H 1 3.362 0.02 . 1 . . . . . . . . 7229 1 757 . 1 1 66 66 TYR CB C 13 38.703 0.1 . 1 . . . . . . . . 7229 1 758 . 1 1 66 66 TYR HB2 H 1 2.878 0.02 . 2 . . . . . . . . 7229 1 759 . 1 1 66 66 TYR HB3 H 1 2.705 0.02 . 2 . . . . . . . . 7229 1 760 . 1 1 66 66 TYR CD1 C 13 133.258 0.1 . 1 . . . . . . . . 7229 1 761 . 1 1 66 66 TYR HD1 H 1 6.982 0.02 . 1 . . . . . . . . 7229 1 762 . 1 1 66 66 TYR CE1 C 13 118.506 0.1 . 1 . . . . . . . . 7229 1 763 . 1 1 66 66 TYR HE1 H 1 6.893 0.02 . 1 . . . . . . . . 7229 1 764 . 1 1 66 66 TYR HE2 H 1 6.893 0.02 . 1 . . . . . . . . 7229 1 765 . 1 1 66 66 TYR HD2 H 1 6.982 0.02 . 1 . . . . . . . . 7229 1 766 . 1 1 66 66 TYR C C 13 177.608 0.1 . 1 . . . . . . . . 7229 1 767 . 1 1 67 67 ASN N N 15 117.872 0.1 . 1 . . . . . . . . 7229 1 768 . 1 1 67 67 ASN H H 1 8.568 0.02 . 1 . . . . . . . . 7229 1 769 . 1 1 67 67 ASN CA C 13 55.957 0.1 . 1 . . . . . . . . 7229 1 770 . 1 1 67 67 ASN HA H 1 4.287 0.02 . 1 . . . . . . . . 7229 1 771 . 1 1 67 67 ASN CB C 13 37.953 0.1 . 1 . . . . . . . . 7229 1 772 . 1 1 67 67 ASN HB2 H 1 2.900 0.02 . 2 . . . . . . . . 7229 1 773 . 1 1 67 67 ASN HB3 H 1 2.792 0.02 . 2 . . . . . . . . 7229 1 774 . 1 1 67 67 ASN ND2 N 15 111.401 0.1 . 1 . . . . . . . . 7229 1 775 . 1 1 67 67 ASN HD21 H 1 7.589 0.02 . 2 . . . . . . . . 7229 1 776 . 1 1 67 67 ASN HD22 H 1 6.844 0.02 . 2 . . . . . . . . 7229 1 777 . 1 1 67 67 ASN C C 13 177.796 0.1 . 1 . . . . . . . . 7229 1 778 . 1 1 68 68 ALA N N 15 121.834 0.1 . 1 . . . . . . . . 7229 1 779 . 1 1 68 68 ALA H H 1 7.566 0.02 . 1 . . . . . . . . 7229 1 780 . 1 1 68 68 ALA CA C 13 54.812 0.1 . 1 . . . . . . . . 7229 1 781 . 1 1 68 68 ALA HA H 1 4.156 0.02 . 1 . . . . . . . . 7229 1 782 . 1 1 68 68 ALA HB1 H 1 1.452 0.02 . 1 . . . . . . . . 7229 1 783 . 1 1 68 68 ALA HB2 H 1 1.452 0.02 . 1 . . . . . . . . 7229 1 784 . 1 1 68 68 ALA HB3 H 1 1.452 0.02 . 1 . . . . . . . . 7229 1 785 . 1 1 68 68 ALA CB C 13 18.618 0.1 . 1 . . . . . . . . 7229 1 786 . 1 1 68 68 ALA C C 13 179.570 0.1 . 1 . . . . . . . . 7229 1 787 . 1 1 69 69 TRP N N 15 121.074 0.1 . 1 . . . . . . . . 7229 1 788 . 1 1 69 69 TRP H H 1 8.019 0.02 . 1 . . . . . . . . 7229 1 789 . 1 1 69 69 TRP CA C 13 60.404 0.1 . 1 . . . . . . . . 7229 1 790 . 1 1 69 69 TRP HA H 1 4.134 0.02 . 1 . . . . . . . . 7229 1 791 . 1 1 69 69 TRP CB C 13 28.983 0.1 . 1 . . . . . . . . 7229 1 792 . 1 1 69 69 TRP HB2 H 1 2.837 0.02 . 2 . . . . . . . . 7229 1 793 . 1 1 69 69 TRP HB3 H 1 2.995 0.02 . 2 . . . . . . . . 7229 1 794 . 1 1 69 69 TRP CD1 C 13 127.306 0.1 . 1 . . . . . . . . 7229 1 795 . 1 1 69 69 TRP NE1 N 15 128.939 0.1 . 1 . . . . . . . . 7229 1 796 . 1 1 69 69 TRP HD1 H 1 7.133 0.02 . 1 . . . . . . . . 7229 1 797 . 1 1 69 69 TRP CZ3 C 13 122.124 0.1 . 1 . . . . . . . . 7229 1 798 . 1 1 69 69 TRP CZ2 C 13 114.363 0.1 . 1 . . . . . . . . 7229 1 799 . 1 1 69 69 TRP HE1 H 1 9.993 0.02 . 1 . . . . . . . . 7229 1 800 . 1 1 69 69 TRP HZ3 H 1 7.116 0.02 . 1 . . . . . . . . 7229 1 801 . 1 1 69 69 TRP CH2 C 13 124.428 0.1 . 1 . . . . . . . . 7229 1 802 . 1 1 69 69 TRP HZ2 H 1 7.503 0.02 . 1 . . . . . . . . 7229 1 803 . 1 1 69 69 TRP HH2 H 1 7.242 0.02 . 1 . . . . . . . . 7229 1 804 . 1 1 69 69 TRP C C 13 178.279 0.1 . 1 . . . . . . . . 7229 1 805 . 1 1 70 70 ASN N N 15 117.764 0.1 . 1 . . . . . . . . 7229 1 806 . 1 1 70 70 ASN H H 1 8.349 0.02 . 1 . . . . . . . . 7229 1 807 . 1 1 70 70 ASN CA C 13 55.324 0.1 . 1 . . . . . . . . 7229 1 808 . 1 1 70 70 ASN HA H 1 4.031 0.02 . 1 . . . . . . . . 7229 1 809 . 1 1 70 70 ASN CB C 13 39.134 0.1 . 1 . . . . . . . . 7229 1 810 . 1 1 70 70 ASN HB2 H 1 2.539 0.02 . 2 . . . . . . . . 7229 1 811 . 1 1 70 70 ASN HB3 H 1 2.302 0.02 . 2 . . . . . . . . 7229 1 812 . 1 1 70 70 ASN ND2 N 15 112.997 0.1 . 1 . . . . . . . . 7229 1 813 . 1 1 70 70 ASN HD21 H 1 7.356 0.02 . 2 . . . . . . . . 7229 1 814 . 1 1 70 70 ASN HD22 H 1 6.412 0.02 . 2 . . . . . . . . 7229 1 815 . 1 1 70 70 ASN C C 13 176.834 0.1 . 1 . . . . . . . . 7229 1 816 . 1 1 71 71 GLU N N 15 118.628 0.1 . 1 . . . . . . . . 7229 1 817 . 1 1 71 71 GLU H H 1 7.747 0.02 . 1 . . . . . . . . 7229 1 818 . 1 1 71 71 GLU CA C 13 58.375 0.1 . 1 . . . . . . . . 7229 1 819 . 1 1 71 71 GLU HA H 1 4.020 0.02 . 1 . . . . . . . . 7229 1 820 . 1 1 71 71 GLU CB C 13 29.917 0.1 . 1 . . . . . . . . 7229 1 821 . 1 1 71 71 GLU HB2 H 1 2.018 0.02 . 1 . . . . . . . . 7229 1 822 . 1 1 71 71 GLU HB3 H 1 2.018 0.02 . 1 . . . . . . . . 7229 1 823 . 1 1 71 71 GLU CG C 13 36.445 0.1 . 1 . . . . . . . . 7229 1 824 . 1 1 71 71 GLU HG2 H 1 2.249 0.02 . 2 . . . . . . . . 7229 1 825 . 1 1 71 71 GLU HG3 H 1 2.329 0.02 . 2 . . . . . . . . 7229 1 826 . 1 1 71 71 GLU C C 13 177.646 0.1 . 1 . . . . . . . . 7229 1 827 . 1 1 72 72 LYS N N 15 118.117 0.1 . 1 . . . . . . . . 7229 1 828 . 1 1 72 72 LYS H H 1 7.585 0.02 . 1 . . . . . . . . 7229 1 829 . 1 1 72 72 LYS CA C 13 57.243 0.1 . 1 . . . . . . . . 7229 1 830 . 1 1 72 72 LYS HA H 1 4.131 0.02 . 1 . . . . . . . . 7229 1 831 . 1 1 72 72 LYS CB C 13 32.656 0.1 . 1 . . . . . . . . 7229 1 832 . 1 1 72 72 LYS HB2 H 1 1.810 0.02 . 2 . . . . . . . . 7229 1 833 . 1 1 72 72 LYS HB3 H 1 1.765 0.02 . 2 . . . . . . . . 7229 1 834 . 1 1 72 72 LYS CG C 13 25.176 0.1 . 1 . . . . . . . . 7229 1 835 . 1 1 72 72 LYS HG2 H 1 1.429 0.02 . 2 . . . . . . . . 7229 1 836 . 1 1 72 72 LYS HG3 H 1 1.363 0.02 . 2 . . . . . . . . 7229 1 837 . 1 1 72 72 LYS CD C 13 29.566 0.1 . 1 . . . . . . . . 7229 1 838 . 1 1 72 72 LYS HD2 H 1 1.613 0.02 . 1 . . . . . . . . 7229 1 839 . 1 1 72 72 LYS HD3 H 1 1.613 0.02 . 1 . . . . . . . . 7229 1 840 . 1 1 72 72 LYS CE C 13 42.570 0.1 . 1 . . . . . . . . 7229 1 841 . 1 1 72 72 LYS HE2 H 1 2.934 0.02 . 1 . . . . . . . . 7229 1 842 . 1 1 72 72 LYS HE3 H 1 2.934 0.02 . 1 . . . . . . . . 7229 1 843 . 1 1 72 72 LYS C C 13 177.109 0.1 . 1 . . . . . . . . 7229 1 844 . 1 1 73 73 ARG N N 15 119.139 0.1 . 1 . . . . . . . . 7229 1 845 . 1 1 73 73 ARG H H 1 7.678 0.02 . 1 . . . . . . . . 7229 1 846 . 1 1 73 73 ARG CA C 13 56.665 0.1 . 1 . . . . . . . . 7229 1 847 . 1 1 73 73 ARG HA H 1 4.082 0.02 . 1 . . . . . . . . 7229 1 848 . 1 1 73 73 ARG CB C 13 30.521 0.1 . 1 . . . . . . . . 7229 1 849 . 1 1 73 73 ARG HB2 H 1 1.635 0.02 . 2 . . . . . . . . 7229 1 850 . 1 1 73 73 ARG HB3 H 1 1.541 0.02 . 2 . . . . . . . . 7229 1 851 . 1 1 73 73 ARG CG C 13 26.984 0.1 . 1 . . . . . . . . 7229 1 852 . 1 1 73 73 ARG HG2 H 1 1.335 0.02 . 1 . . . . . . . . 7229 1 853 . 1 1 73 73 ARG HG3 H 1 1.335 0.02 . 1 . . . . . . . . 7229 1 854 . 1 1 73 73 ARG CD C 13 43.482 0.1 . 1 . . . . . . . . 7229 1 855 . 1 1 73 73 ARG HD2 H 1 2.775 0.02 . 2 . . . . . . . . 7229 1 856 . 1 1 73 73 ARG HD3 H 1 2.730 0.02 . 2 . . . . . . . . 7229 1 857 . 1 1 73 73 ARG C C 13 176.482 0.1 . 1 . . . . . . . . 7229 1 858 . 1 1 74 74 ARG N N 15 120.850 0.1 . 1 . . . . . . . . 7229 1 859 . 1 1 74 74 ARG H H 1 7.885 0.02 . 1 . . . . . . . . 7229 1 860 . 1 1 74 74 ARG CA C 13 56.803 0.1 . 1 . . . . . . . . 7229 1 861 . 1 1 74 74 ARG HA H 1 4.180 0.02 . 1 . . . . . . . . 7229 1 862 . 1 1 74 74 ARG CB C 13 30.998 0.1 . 1 . . . . . . . . 7229 1 863 . 1 1 74 74 ARG HB2 H 1 1.709 0.02 . 1 . . . . . . . . 7229 1 864 . 1 1 74 74 ARG HB3 H 1 1.709 0.02 . 1 . . . . . . . . 7229 1 865 . 1 1 74 74 ARG CG C 13 27.631 0.1 . 1 . . . . . . . . 7229 1 866 . 1 1 74 74 ARG HG2 H 1 1.552 0.02 . 2 . . . . . . . . 7229 1 867 . 1 1 74 74 ARG HG3 H 1 1.484 0.02 . 2 . . . . . . . . 7229 1 868 . 1 1 74 74 ARG CD C 13 43.564 0.1 . 1 . . . . . . . . 7229 1 869 . 1 1 74 74 ARG HD2 H 1 3.119 0.02 . 1 . . . . . . . . 7229 1 870 . 1 1 74 74 ARG HD3 H 1 3.119 0.02 . 1 . . . . . . . . 7229 1 871 . 1 1 74 74 ARG C C 13 176.335 0.1 . 1 . . . . . . . . 7229 1 872 . 1 1 75 75 VAL N N 15 120.011 0.1 . 1 . . . . . . . . 7229 1 873 . 1 1 75 75 VAL H H 1 7.907 0.02 . 1 . . . . . . . . 7229 1 874 . 1 1 75 75 VAL CA C 13 62.715 0.1 . 1 . . . . . . . . 7229 1 875 . 1 1 75 75 VAL HA H 1 4.045 0.02 . 1 . . . . . . . . 7229 1 876 . 1 1 75 75 VAL CB C 13 33.103 0.1 . 1 . . . . . . . . 7229 1 877 . 1 1 75 75 VAL HB H 1 1.962 0.02 . 1 . . . . . . . . 7229 1 878 . 1 1 75 75 VAL HG11 H 1 0.841 0.02 . 2 . . . . . . . . 7229 1 879 . 1 1 75 75 VAL HG12 H 1 0.841 0.02 . 2 . . . . . . . . 7229 1 880 . 1 1 75 75 VAL HG13 H 1 0.841 0.02 . 2 . . . . . . . . 7229 1 881 . 1 1 75 75 VAL HG21 H 1 0.801 0.02 . 2 . . . . . . . . 7229 1 882 . 1 1 75 75 VAL HG22 H 1 0.801 0.02 . 2 . . . . . . . . 7229 1 883 . 1 1 75 75 VAL HG23 H 1 0.801 0.02 . 2 . . . . . . . . 7229 1 884 . 1 1 75 75 VAL CG1 C 13 21.165 0.1 . 1 . . . . . . . . 7229 1 885 . 1 1 75 75 VAL CG2 C 13 20.951 0.1 . 1 . . . . . . . . 7229 1 886 . 1 1 75 75 VAL C C 13 175.912 0.1 . 1 . . . . . . . . 7229 1 887 . 1 1 76 76 TYR N N 15 123.022 0.1 . 1 . . . . . . . . 7229 1 888 . 1 1 76 76 TYR H H 1 8.083 0.02 . 1 . . . . . . . . 7229 1 889 . 1 1 76 76 TYR CA C 13 57.982 0.1 . 1 . . . . . . . . 7229 1 890 . 1 1 76 76 TYR HA H 1 4.610 0.02 . 1 . . . . . . . . 7229 1 891 . 1 1 76 76 TYR CB C 13 39.248 0.1 . 1 . . . . . . . . 7229 1 892 . 1 1 76 76 TYR HB2 H 1 3.069 0.02 . 2 . . . . . . . . 7229 1 893 . 1 1 76 76 TYR HB3 H 1 2.895 0.02 . 2 . . . . . . . . 7229 1 894 . 1 1 76 76 TYR CD1 C 13 133.355 0.1 . 1 . . . . . . . . 7229 1 895 . 1 1 76 76 TYR HD1 H 1 7.129 0.02 . 1 . . . . . . . . 7229 1 896 . 1 1 76 76 TYR CE1 C 13 118.799 0.1 . 1 . . . . . . . . 7229 1 897 . 1 1 76 76 TYR HE1 H 1 6.892 0.02 . 1 . . . . . . . . 7229 1 898 . 1 1 76 76 TYR HE2 H 1 6.892 0.02 . 1 . . . . . . . . 7229 1 899 . 1 1 76 76 TYR HD2 H 1 7.129 0.02 . 1 . . . . . . . . 7229 1 900 . 1 1 76 76 TYR C C 13 175.561 0.1 . 1 . . . . . . . . 7229 1 901 . 1 1 77 77 GLU N N 15 122.862 0.1 . 1 . . . . . . . . 7229 1 902 . 1 1 77 77 GLU H H 1 8.142 0.02 . 1 . . . . . . . . 7229 1 903 . 1 1 77 77 GLU CA C 13 56.597 0.1 . 1 . . . . . . . . 7229 1 904 . 1 1 77 77 GLU HA H 1 4.324 0.02 . 1 . . . . . . . . 7229 1 905 . 1 1 77 77 GLU CB C 13 31.269 0.1 . 1 . . . . . . . . 7229 1 906 . 1 1 77 77 GLU HB2 H 1 2.064 0.02 . 2 . . . . . . . . 7229 1 907 . 1 1 77 77 GLU HB3 H 1 1.900 0.02 . 2 . . . . . . . . 7229 1 908 . 1 1 77 77 GLU CG C 13 36.606 0.1 . 1 . . . . . . . . 7229 1 909 . 1 1 77 77 GLU HG2 H 1 2.234 0.02 . 1 . . . . . . . . 7229 1 910 . 1 1 77 77 GLU HG3 H 1 2.234 0.02 . 1 . . . . . . . . 7229 1 911 . 1 1 77 77 GLU C C 13 175.249 0.1 . 1 . . . . . . . . 7229 1 912 . 1 1 78 78 GLU N N 15 127.178 0.1 . 1 . . . . . . . . 7229 1 913 . 1 1 78 78 GLU H H 1 7.930 0.02 . 1 . . . . . . . . 7229 1 914 . 1 1 78 78 GLU C C 13 181.269 0.1 . 1 . . . . . . . . 7229 1 stop_ save_