data_34477 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34477 _Entry.Title ; Major subunit ComGC from S. sanguinis Com pseudopili ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-14 _Entry.Accession_date 2020-01-14 _Entry.Last_release_date 2020-04-09 _Entry.Original_release_date 2020-04-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34477 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Sheppard D. . . . 34477 2 J. Berry J. L. . . 34477 3 S. Matthews S. J. . . 34477 4 V. Pelicic V. . . . 34477 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 34477 'type IV filaments type IV pilin competence pseudopili mainly alpha orthogonal bundle' . 34477 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34477 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 285 34477 '15N chemical shifts' 81 34477 '1H chemical shifts' 464 34477 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 . . 2020-08-15 2020-01-14 update BMRB 'update entry citation' 34477 1 . . 2020-04-13 2020-01-14 original author 'original release' 34477 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TXT . 34477 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34477 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32273343 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The major subunit of widespread competence pseudopili exhibits a novel and conserved type IV pilin fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 295 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0353 _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 6594 _Citation.Page_last 6604 _Citation.Year 2020 _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 D. Sheppard D. . . . 34477 1 2 J. Berry J. L. . . 34477 1 3 R. Denise R. . . . 34477 1 4 E. Rocha E. P.C. . . 34477 1 5 S. Matthews S. J. . . 34477 1 6 V. Pelicic V. . . . 34477 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34477 _Assembly.ID 1 _Assembly.Name 'Competence pilin-like protein ComGC' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34477 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34477 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NLTKQKDAVSDTGTAAVVKV VESQAELYELKNTNEKASLS KLVSSGNISQKQADSYKAYY GKHSGETQTVAN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7733.478 _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 . ASN . 34477 1 2 . LEU . 34477 1 3 . THR . 34477 1 4 . LYS . 34477 1 5 . GLN . 34477 1 6 . LYS . 34477 1 7 . ASP . 34477 1 8 . ALA . 34477 1 9 . VAL . 34477 1 10 . SER . 34477 1 11 . ASP . 34477 1 12 . THR . 34477 1 13 . GLY . 34477 1 14 . THR . 34477 1 15 . ALA . 34477 1 16 . ALA . 34477 1 17 . VAL . 34477 1 18 . VAL . 34477 1 19 . LYS . 34477 1 20 . VAL . 34477 1 21 . VAL . 34477 1 22 . GLU . 34477 1 23 . SER . 34477 1 24 . GLN . 34477 1 25 . ALA . 34477 1 26 . GLU . 34477 1 27 . LEU . 34477 1 28 . TYR . 34477 1 29 . GLU . 34477 1 30 . LEU . 34477 1 31 . LYS . 34477 1 32 . ASN . 34477 1 33 . THR . 34477 1 34 . ASN . 34477 1 35 . GLU . 34477 1 36 . LYS . 34477 1 37 . ALA . 34477 1 38 . SER . 34477 1 39 . LEU . 34477 1 40 . SER . 34477 1 41 . LYS . 34477 1 42 . LEU . 34477 1 43 . VAL . 34477 1 44 . SER . 34477 1 45 . SER . 34477 1 46 . GLY . 34477 1 47 . ASN . 34477 1 48 . ILE . 34477 1 49 . SER . 34477 1 50 . GLN . 34477 1 51 . LYS . 34477 1 52 . GLN . 34477 1 53 . ALA . 34477 1 54 . ASP . 34477 1 55 . SER . 34477 1 56 . TYR . 34477 1 57 . LYS . 34477 1 58 . ALA . 34477 1 59 . TYR . 34477 1 60 . TYR . 34477 1 61 . GLY . 34477 1 62 . LYS . 34477 1 63 . HIS . 34477 1 64 . SER . 34477 1 65 . GLY . 34477 1 66 . GLU . 34477 1 67 . THR . 34477 1 68 . GLN . 34477 1 69 . THR . 34477 1 70 . VAL . 34477 1 71 . ALA . 34477 1 72 . ASN . 34477 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 . ASN 1 1 34477 1 . LEU 2 2 34477 1 . THR 3 3 34477 1 . LYS 4 4 34477 1 . GLN 5 5 34477 1 . LYS 6 6 34477 1 . ASP 7 7 34477 1 . ALA 8 8 34477 1 . VAL 9 9 34477 1 . SER 10 10 34477 1 . ASP 11 11 34477 1 . THR 12 12 34477 1 . GLY 13 13 34477 1 . THR 14 14 34477 1 . ALA 15 15 34477 1 . ALA 16 16 34477 1 . VAL 17 17 34477 1 . VAL 18 18 34477 1 . LYS 19 19 34477 1 . VAL 20 20 34477 1 . VAL 21 21 34477 1 . GLU 22 22 34477 1 . SER 23 23 34477 1 . GLN 24 24 34477 1 . ALA 25 25 34477 1 . GLU 26 26 34477 1 . LEU 27 27 34477 1 . TYR 28 28 34477 1 . GLU 29 29 34477 1 . LEU 30 30 34477 1 . LYS 31 31 34477 1 . ASN 32 32 34477 1 . THR 33 33 34477 1 . ASN 34 34 34477 1 . GLU 35 35 34477 1 . LYS 36 36 34477 1 . ALA 37 37 34477 1 . SER 38 38 34477 1 . LEU 39 39 34477 1 . SER 40 40 34477 1 . LYS 41 41 34477 1 . LEU 42 42 34477 1 . VAL 43 43 34477 1 . SER 44 44 34477 1 . SER 45 45 34477 1 . GLY 46 46 34477 1 . ASN 47 47 34477 1 . ILE 48 48 34477 1 . SER 49 49 34477 1 . GLN 50 50 34477 1 . LYS 51 51 34477 1 . GLN 52 52 34477 1 . ALA 53 53 34477 1 . ASP 54 54 34477 1 . SER 55 55 34477 1 . TYR 56 56 34477 1 . LYS 57 57 34477 1 . ALA 58 58 34477 1 . TYR 59 59 34477 1 . TYR 60 60 34477 1 . GLY 61 61 34477 1 . LYS 62 62 34477 1 . HIS 63 63 34477 1 . SER 64 64 34477 1 . GLY 65 65 34477 1 . GLU 66 66 34477 1 . THR 67 67 34477 1 . GLN 68 68 34477 1 . THR 69 69 34477 1 . VAL 70 70 34477 1 . ALA 71 71 34477 1 . ASN 72 72 34477 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 34477 _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 . 1305 organism . 'Streptococcus sanguinis' 'Streptococcus sanguinis' . . Bacteria . Streptococcus sanguinis . . . . . . . . . . . 'comGC, SSV_0099' . 34477 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 34477 _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 BL21(DE3)' . . 469008 . . . . . plasmid . . pET28b . . . 34477 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34477 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-100% 13C; U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 ComGC '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 34477 1 2 Na2HPO4/NaH2PO4 'natural anundance' . . . . . . 25 . . mM . . . . 34477 1 3 NaCl 'natural anundance' . . . . . . 50 . . mM . . . . 34477 1 4 D2O 'natural anundance' . . . . . . 5 . . % . . . . 34477 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34477 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 ComGC '[U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34477 2 2 Na2HPO4/NaH2PO4 'natural anundance' . . . . . . 25 . . mM . . . . 34477 2 3 NaCl 'natural anundance' . . . . . . 50 . . mM . . . . 34477 2 4 D2O 'natural anundance' . . . . . . 5 . . % . . . . 34477 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34477 _Sample.ID 3 _Sample.Name . _Sample.Type 'reverse micelle' _Sample.Sub_type . _Sample.Details '0.5 mM [U-100% 15N] ComGC, 25 mM NA Na2HPO4/NaH2PO4, 50 mM NA NaCl, 5 % NA D2O, 3 % NA PEG/hexanol, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 ComGC '[U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34477 3 2 Na2HPO4/NaH2PO4 'natural anundance' . . . . . . 25 . . mM . . . . 34477 3 3 NaCl 'natural anundance' . . . . . . 50 . . mM . . . . 34477 3 4 D2O 'natural anundance' . . . . . . 5 . . % . . . . 34477 3 5 PEG/hexanol 'natural anundance' . . . . . . 3 . . % . . . . 34477 3 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 34477 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34477 1 pH 6.0 . pH 34477 1 pressure 1 . atm 34477 1 temperature 298 . K 34477 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34477 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34477 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34477 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34477 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34477 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34477 2 . 'peak picking' 34477 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34477 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34477 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34477 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 34477 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34477 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34477 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 34477 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 34477 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 34477 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34477 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34477 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34477 1 6 '3D 15N, 13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 1 7 '2D IPAP HSQC' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 1 8 '2D IPAP HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 1 10 '3D CCCONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 1 11 '3D HCCCONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 1 12 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34477 1 13 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34477 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 34477 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34477 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34477 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34477 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 34477 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34477 1 2 '2D 1H-13C HSQC aliphatic' . . . 34477 1 3 '3D HNCACB' . . . 34477 1 4 '3D CBCA(CO)NH' . . . 34477 1 5 '3D HNCO' . . . 34477 1 6 '3D 15N, 13C NOESY' . . . 34477 1 7 '2D IPAP HSQC' . . . 34477 1 8 '2D IPAP HSQC' . . . 34477 1 9 '3D HCCH-TOCSY' . . . 34477 1 10 '3D CCCONH' . . . 34477 1 11 '3D HCCCONH' . . . 34477 1 12 '3D HN(CA)CO' . . . 34477 1 13 '3D HBHA(CO)NH' . . . 34477 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASN HA H 1 4.672 0.000 . . . . . . A 1 ASN HA . 34477 1 2 . 1 . 1 1 1 ASN HB2 H 1 2.824 0.000 . . . . . . A 1 ASN HB2 . 34477 1 3 . 1 . 1 1 1 ASN HB3 H 1 2.726 0.000 . . . . . . A 1 ASN HB3 . 34477 1 4 . 1 . 1 1 1 ASN HD21 H 1 7.602 0.000 . . . . . . A 1 ASN HD21 . 34477 1 5 . 1 . 1 1 1 ASN HD22 H 1 6.921 0.000 . . . . . . A 1 ASN HD22 . 34477 1 6 . 1 . 1 1 1 ASN C C 13 175.166 0.000 . . . . . . A 1 ASN C . 34477 1 7 . 1 . 1 1 1 ASN CA C 13 53.415 0.018 . . . . . . A 1 ASN CA . 34477 1 8 . 1 . 1 1 1 ASN CB C 13 38.734 0.019 . . . . . . A 1 ASN CB . 34477 1 9 . 1 . 1 1 1 ASN ND2 N 15 113.475 0.001 . . . . . . A 1 ASN ND2 . 34477 1 10 . 1 . 1 2 2 LEU H H 1 8.364 0.003 . . . . . . A 2 LEU H . 34477 1 11 . 1 . 1 2 2 LEU HA H 1 4.371 0.003 . . . . . . A 2 LEU HA . 34477 1 12 . 1 . 1 2 2 LEU HB2 H 1 1.649 0.002 . . . . . . A 2 LEU HB2 . 34477 1 13 . 1 . 1 2 2 LEU HB3 H 1 1.603 0.000 . . . . . . A 2 LEU HB3 . 34477 1 14 . 1 . 1 2 2 LEU HG H 1 1.603 0.005 . . . . . . A 2 LEU HG . 34477 1 15 . 1 . 1 2 2 LEU HD11 H 1 0.897 0.003 . . . . . . A 2 LEU HD11 . 34477 1 16 . 1 . 1 2 2 LEU HD12 H 1 0.897 0.003 . . . . . . A 2 LEU HD12 . 34477 1 17 . 1 . 1 2 2 LEU HD13 H 1 0.897 0.003 . . . . . . A 2 LEU HD13 . 34477 1 18 . 1 . 1 2 2 LEU HD21 H 1 0.835 0.004 . . . . . . A 2 LEU HD21 . 34477 1 19 . 1 . 1 2 2 LEU HD22 H 1 0.835 0.004 . . . . . . A 2 LEU HD22 . 34477 1 20 . 1 . 1 2 2 LEU HD23 H 1 0.835 0.004 . . . . . . A 2 LEU HD23 . 34477 1 21 . 1 . 1 2 2 LEU C C 13 177.633 0.000 . . . . . . A 2 LEU C . 34477 1 22 . 1 . 1 2 2 LEU CA C 13 55.533 0.058 . . . . . . A 2 LEU CA . 34477 1 23 . 1 . 1 2 2 LEU CB C 13 42.318 0.070 . . . . . . A 2 LEU CB . 34477 1 24 . 1 . 1 2 2 LEU CG C 13 26.944 0.018 . . . . . . A 2 LEU CG . 34477 1 25 . 1 . 1 2 2 LEU CD1 C 13 24.886 0.032 . . . . . . A 2 LEU CD1 . 34477 1 26 . 1 . 1 2 2 LEU CD2 C 13 23.446 0.028 . . . . . . A 2 LEU CD2 . 34477 1 27 . 1 . 1 2 2 LEU N N 15 122.770 0.009 . . . . . . A 2 LEU N . 34477 1 28 . 1 . 1 3 3 THR H H 1 8.122 0.004 . . . . . . A 3 THR H . 34477 1 29 . 1 . 1 3 3 THR HA H 1 4.235 0.040 . . . . . . A 3 THR HA . 34477 1 30 . 1 . 1 3 3 THR HB H 1 4.192 0.004 . . . . . . A 3 THR HB . 34477 1 31 . 1 . 1 3 3 THR HG21 H 1 1.194 0.003 . . . . . . A 3 THR HG21 . 34477 1 32 . 1 . 1 3 3 THR HG22 H 1 1.194 0.003 . . . . . . A 3 THR HG22 . 34477 1 33 . 1 . 1 3 3 THR HG23 H 1 1.194 0.003 . . . . . . A 3 THR HG23 . 34477 1 34 . 1 . 1 3 3 THR C C 13 174.471 0.000 . . . . . . A 3 THR C . 34477 1 35 . 1 . 1 3 3 THR CA C 13 62.168 0.051 . . . . . . A 3 THR CA . 34477 1 36 . 1 . 1 3 3 THR CB C 13 69.804 0.046 . . . . . . A 3 THR CB . 34477 1 37 . 1 . 1 3 3 THR CG2 C 13 21.662 0.014 . . . . . . A 3 THR CG2 . 34477 1 38 . 1 . 1 3 3 THR N N 15 114.863 0.015 . . . . . . A 3 THR N . 34477 1 39 . 1 . 1 4 4 LYS H H 1 8.268 0.002 . . . . . . A 4 LYS H . 34477 1 40 . 1 . 1 4 4 LYS HA H 1 4.300 0.003 . . . . . . A 4 LYS HA . 34477 1 41 . 1 . 1 4 4 LYS HB2 H 1 1.825 0.002 . . . . . . A 4 LYS HB2 . 34477 1 42 . 1 . 1 4 4 LYS HB3 H 1 1.749 0.007 . . . . . . A 4 LYS HB3 . 34477 1 43 . 1 . 1 4 4 LYS HG2 H 1 1.418 0.001 . . . . . . A 4 LYS HG2 . 34477 1 44 . 1 . 1 4 4 LYS HG3 H 1 1.398 0.000 . . . . . . A 4 LYS HG3 . 34477 1 45 . 1 . 1 4 4 LYS HD2 H 1 1.676 0.005 . . . . . . A 4 LYS HD2 . 34477 1 46 . 1 . 1 4 4 LYS HD3 H 1 1.703 0.000 . . . . . . A 4 LYS HD3 . 34477 1 47 . 1 . 1 4 4 LYS C C 13 176.449 0.000 . . . . . . A 4 LYS C . 34477 1 48 . 1 . 1 4 4 LYS CA C 13 56.379 0.055 . . . . . . A 4 LYS CA . 34477 1 49 . 1 . 1 4 4 LYS CB C 13 33.016 0.057 . . . . . . A 4 LYS CB . 34477 1 50 . 1 . 1 4 4 LYS CG C 13 24.675 0.023 . . . . . . A 4 LYS CG . 34477 1 51 . 1 . 1 4 4 LYS CD C 13 29.092 0.024 . . . . . . A 4 LYS CD . 34477 1 52 . 1 . 1 4 4 LYS CE C 13 42.108 0.000 . . . . . . A 4 LYS CE . 34477 1 53 . 1 . 1 4 4 LYS N N 15 123.661 0.043 . . . . . . A 4 LYS N . 34477 1 54 . 1 . 1 5 5 GLN H H 1 8.395 0.004 . . . . . . A 5 GLN H . 34477 1 55 . 1 . 1 5 5 GLN HA H 1 3.860 0.002 . . . . . . A 5 GLN HA . 34477 1 56 . 1 . 1 5 5 GLN HB2 H 1 2.093 0.001 . . . . . . A 5 GLN HB2 . 34477 1 57 . 1 . 1 5 5 GLN HB3 H 1 1.980 0.002 . . . . . . A 5 GLN HB3 . 34477 1 58 . 1 . 1 5 5 GLN HG2 H 1 2.377 0.000 . . . . . . A 5 GLN HG2 . 34477 1 59 . 1 . 1 5 5 GLN HG3 H 1 2.367 0.000 . . . . . . A 5 GLN HG3 . 34477 1 60 . 1 . 1 5 5 GLN HE21 H 1 7.576 0.001 . . . . . . A 5 GLN HE21 . 34477 1 61 . 1 . 1 5 5 GLN HE22 H 1 6.862 0.002 . . . . . . A 5 GLN HE22 . 34477 1 62 . 1 . 1 5 5 GLN C C 13 176.071 0.000 . . . . . . A 5 GLN C . 34477 1 63 . 1 . 1 5 5 GLN CA C 13 55.938 0.095 . . . . . . A 5 GLN CA . 34477 1 64 . 1 . 1 5 5 GLN CB C 13 29.448 0.025 . . . . . . A 5 GLN CB . 34477 1 65 . 1 . 1 5 5 GLN CG C 13 33.770 0.024 . . . . . . A 5 GLN CG . 34477 1 66 . 1 . 1 5 5 GLN N N 15 122.165 0.185 . . . . . . A 5 GLN N . 34477 1 67 . 1 . 1 5 5 GLN NE2 N 15 112.325 0.237 . . . . . . A 5 GLN NE2 . 34477 1 68 . 1 . 1 6 6 LYS H H 1 8.412 0.007 . . . . . . A 6 LYS H . 34477 1 69 . 1 . 1 6 6 LYS HA H 1 4.253 0.001 . . . . . . A 6 LYS HA . 34477 1 70 . 1 . 1 6 6 LYS HB2 H 1 1.802 0.000 . . . . . . A 6 LYS HB2 . 34477 1 71 . 1 . 1 6 6 LYS HB3 H 1 1.769 0.000 . . . . . . A 6 LYS HB3 . 34477 1 72 . 1 . 1 6 6 LYS HG2 H 1 1.426 0.003 . . . . . . A 6 LYS HG2 . 34477 1 73 . 1 . 1 6 6 LYS HG3 H 1 1.449 0.000 . . . . . . A 6 LYS HG3 . 34477 1 74 . 1 . 1 6 6 LYS HD2 H 1 1.682 0.000 . . . . . . A 6 LYS HD2 . 34477 1 75 . 1 . 1 6 6 LYS HD3 H 1 1.682 0.000 . . . . . . A 6 LYS HD3 . 34477 1 76 . 1 . 1 6 6 LYS HE2 H 1 2.997 0.000 . . . . . . A 6 LYS HE2 . 34477 1 77 . 1 . 1 6 6 LYS C C 13 176.288 0.000 . . . . . . A 6 LYS C . 34477 1 78 . 1 . 1 6 6 LYS CA C 13 56.754 0.102 . . . . . . A 6 LYS CA . 34477 1 79 . 1 . 1 6 6 LYS CB C 13 33.032 0.015 . . . . . . A 6 LYS CB . 34477 1 80 . 1 . 1 6 6 LYS CG C 13 24.713 0.054 . . . . . . A 6 LYS CG . 34477 1 81 . 1 . 1 6 6 LYS CD C 13 29.064 0.006 . . . . . . A 6 LYS CD . 34477 1 82 . 1 . 1 6 6 LYS CE C 13 42.124 0.003 . . . . . . A 6 LYS CE . 34477 1 83 . 1 . 1 6 6 LYS N N 15 122.887 0.027 . . . . . . A 6 LYS N . 34477 1 84 . 1 . 1 7 7 ASP H H 1 8.333 0.003 . . . . . . A 7 ASP H . 34477 1 85 . 1 . 1 7 7 ASP HA H 1 4.568 0.002 . . . . . . A 7 ASP HA . 34477 1 86 . 1 . 1 7 7 ASP HB2 H 1 2.696 0.001 . . . . . . A 7 ASP HB2 . 34477 1 87 . 1 . 1 7 7 ASP HB3 H 1 2.603 0.001 . . . . . . A 7 ASP HB3 . 34477 1 88 . 1 . 1 7 7 ASP C C 13 175.865 0.000 . . . . . . A 7 ASP C . 34477 1 89 . 1 . 1 7 7 ASP CA C 13 54.332 0.117 . . . . . . A 7 ASP CA . 34477 1 90 . 1 . 1 7 7 ASP CB C 13 41.245 0.022 . . . . . . A 7 ASP CB . 34477 1 91 . 1 . 1 7 7 ASP N N 15 121.332 0.022 . . . . . . A 7 ASP N . 34477 1 92 . 1 . 1 8 8 ALA H H 1 8.198 0.003 . . . . . . A 8 ALA H . 34477 1 93 . 1 . 1 8 8 ALA HA H 1 4.325 0.002 . . . . . . A 8 ALA HA . 34477 1 94 . 1 . 1 8 8 ALA HB1 H 1 1.383 0.000 . . . . . . A 8 ALA HB1 . 34477 1 95 . 1 . 1 8 8 ALA HB2 H 1 1.383 0.000 . . . . . . A 8 ALA HB2 . 34477 1 96 . 1 . 1 8 8 ALA HB3 H 1 1.383 0.000 . . . . . . A 8 ALA HB3 . 34477 1 97 . 1 . 1 8 8 ALA C C 13 177.794 0.000 . . . . . . A 8 ALA C . 34477 1 98 . 1 . 1 8 8 ALA CA C 13 52.617 0.047 . . . . . . A 8 ALA CA . 34477 1 99 . 1 . 1 8 8 ALA CB C 13 19.355 0.039 . . . . . . A 8 ALA CB . 34477 1 100 . 1 . 1 8 8 ALA N N 15 124.102 0.011 . . . . . . A 8 ALA N . 34477 1 101 . 1 . 1 9 9 VAL H H 1 8.143 0.059 . . . . . . A 9 VAL H . 34477 1 102 . 1 . 1 9 9 VAL HA H 1 4.129 0.003 . . . . . . A 9 VAL HA . 34477 1 103 . 1 . 1 9 9 VAL HB H 1 2.100 0.001 . . . . . . A 9 VAL HB . 34477 1 104 . 1 . 1 9 9 VAL HG11 H 1 0.932 0.000 . . . . . . A 9 VAL HG11 . 34477 1 105 . 1 . 1 9 9 VAL HG12 H 1 0.932 0.000 . . . . . . A 9 VAL HG12 . 34477 1 106 . 1 . 1 9 9 VAL HG13 H 1 0.932 0.000 . . . . . . A 9 VAL HG13 . 34477 1 107 . 1 . 1 9 9 VAL HG21 H 1 0.939 0.000 . . . . . . A 9 VAL HG21 . 34477 1 108 . 1 . 1 9 9 VAL HG22 H 1 0.939 0.000 . . . . . . A 9 VAL HG22 . 34477 1 109 . 1 . 1 9 9 VAL HG23 H 1 0.939 0.000 . . . . . . A 9 VAL HG23 . 34477 1 110 . 1 . 1 9 9 VAL C C 13 176.365 0.000 . . . . . . A 9 VAL C . 34477 1 111 . 1 . 1 9 9 VAL CA C 13 62.423 0.023 . . . . . . A 9 VAL CA . 34477 1 112 . 1 . 1 9 9 VAL CB C 13 32.745 0.012 . . . . . . A 9 VAL CB . 34477 1 113 . 1 . 1 9 9 VAL CG1 C 13 20.599 0.005 . . . . . . A 9 VAL CG1 . 34477 1 114 . 1 . 1 9 9 VAL CG2 C 13 21.241 0.000 . . . . . . A 9 VAL CG2 . 34477 1 115 . 1 . 1 9 9 VAL N N 15 119.025 0.026 . . . . . . A 9 VAL N . 34477 1 116 . 1 . 1 10 10 SER H H 1 8.347 0.003 . . . . . . A 10 SER H . 34477 1 117 . 1 . 1 10 10 SER HA H 1 4.476 0.004 . . . . . . A 10 SER HA . 34477 1 118 . 1 . 1 10 10 SER HB2 H 1 3.881 0.000 . . . . . . A 10 SER HB2 . 34477 1 119 . 1 . 1 10 10 SER HB3 H 1 3.838 0.000 . . . . . . A 10 SER HB3 . 34477 1 120 . 1 . 1 10 10 SER C C 13 174.306 0.000 . . . . . . A 10 SER C . 34477 1 121 . 1 . 1 10 10 SER CA C 13 58.350 0.043 . . . . . . A 10 SER CA . 34477 1 122 . 1 . 1 10 10 SER CB C 13 63.966 0.050 . . . . . . A 10 SER CB . 34477 1 123 . 1 . 1 10 10 SER N N 15 119.030 0.013 . . . . . . A 10 SER N . 34477 1 124 . 1 . 1 11 11 ASP H H 1 8.408 0.005 . . . . . . A 11 ASP H . 34477 1 125 . 1 . 1 11 11 ASP HA H 1 4.715 0.002 . . . . . . A 11 ASP HA . 34477 1 126 . 1 . 1 11 11 ASP HB2 H 1 2.744 0.001 . . . . . . A 11 ASP HB2 . 34477 1 127 . 1 . 1 11 11 ASP HB3 H 1 2.694 0.004 . . . . . . A 11 ASP HB3 . 34477 1 128 . 1 . 1 11 11 ASP C C 13 176.652 0.000 . . . . . . A 11 ASP C . 34477 1 129 . 1 . 1 11 11 ASP CA C 13 54.399 0.107 . . . . . . A 11 ASP CA . 34477 1 130 . 1 . 1 11 11 ASP CB C 13 41.388 0.123 . . . . . . A 11 ASP CB . 34477 1 131 . 1 . 1 11 11 ASP N N 15 122.900 0.016 . . . . . . A 11 ASP N . 34477 1 132 . 1 . 1 12 12 THR H H 1 8.187 0.002 . . . . . . A 12 THR H . 34477 1 133 . 1 . 1 12 12 THR HA H 1 4.331 0.000 . . . . . . A 12 THR HA . 34477 1 134 . 1 . 1 12 12 THR HB H 1 4.327 0.000 . . . . . . A 12 THR HB . 34477 1 135 . 1 . 1 12 12 THR HG21 H 1 1.219 0.000 . . . . . . A 12 THR HG21 . 34477 1 136 . 1 . 1 12 12 THR HG22 H 1 1.219 0.000 . . . . . . A 12 THR HG22 . 34477 1 137 . 1 . 1 12 12 THR HG23 H 1 1.219 0.000 . . . . . . A 12 THR HG23 . 34477 1 138 . 1 . 1 12 12 THR C C 13 175.550 0.000 . . . . . . A 12 THR C . 34477 1 139 . 1 . 1 12 12 THR CA C 13 62.337 0.004 . . . . . . A 12 THR CA . 34477 1 140 . 1 . 1 12 12 THR CB C 13 69.604 0.065 . . . . . . A 12 THR CB . 34477 1 141 . 1 . 1 12 12 THR N N 15 113.925 0.011 . . . . . . A 12 THR N . 34477 1 142 . 1 . 1 13 13 GLY H H 1 8.535 0.003 . . . . . . A 13 GLY H . 34477 1 143 . 1 . 1 13 13 GLY HA2 H 1 4.022 0.000 . . . . . . A 13 GLY HA2 . 34477 1 144 . 1 . 1 13 13 GLY HA3 H 1 4.053 0.000 . . . . . . A 13 GLY HA3 . 34477 1 145 . 1 . 1 13 13 GLY C C 13 174.790 0.000 . . . . . . A 13 GLY C . 34477 1 146 . 1 . 1 13 13 GLY CA C 13 45.847 0.032 . . . . . . A 13 GLY CA . 34477 1 147 . 1 . 1 13 13 GLY N N 15 111.130 0.009 . . . . . . A 13 GLY N . 34477 1 148 . 1 . 1 14 14 THR H H 1 8.035 0.079 . . . . . . A 14 THR H . 34477 1 149 . 1 . 1 14 14 THR HA H 1 4.260 0.000 . . . . . . A 14 THR HA . 34477 1 150 . 1 . 1 14 14 THR HB H 1 4.181 0.001 . . . . . . A 14 THR HB . 34477 1 151 . 1 . 1 14 14 THR HG1 H 1 1.074 0.000 . . . . . . A 14 THR HG1 . 34477 1 152 . 1 . 1 14 14 THR HG21 H 1 1.238 0.000 . . . . . . A 14 THR HG21 . 34477 1 153 . 1 . 1 14 14 THR HG22 H 1 1.238 0.000 . . . . . . A 14 THR HG22 . 34477 1 154 . 1 . 1 14 14 THR HG23 H 1 1.238 0.000 . . . . . . A 14 THR HG23 . 34477 1 155 . 1 . 1 14 14 THR C C 13 174.672 0.000 . . . . . . A 14 THR C . 34477 1 156 . 1 . 1 14 14 THR CA C 13 62.628 0.161 . . . . . . A 14 THR CA . 34477 1 157 . 1 . 1 14 14 THR CB C 13 69.915 0.090 . . . . . . A 14 THR CB . 34477 1 158 . 1 . 1 14 14 THR CG2 C 13 21.949 0.000 . . . . . . A 14 THR CG2 . 34477 1 159 . 1 . 1 14 14 THR N N 15 114.756 0.023 . . . . . . A 14 THR N . 34477 1 160 . 1 . 1 15 15 ALA H H 1 8.227 0.001 . . . . . . A 15 ALA H . 34477 1 161 . 1 . 1 15 15 ALA HA H 1 4.034 0.002 . . . . . . A 15 ALA HA . 34477 1 162 . 1 . 1 15 15 ALA HB1 H 1 1.321 0.002 . . . . . . A 15 ALA HB1 . 34477 1 163 . 1 . 1 15 15 ALA HB2 H 1 1.321 0.002 . . . . . . A 15 ALA HB2 . 34477 1 164 . 1 . 1 15 15 ALA HB3 H 1 1.321 0.002 . . . . . . A 15 ALA HB3 . 34477 1 165 . 1 . 1 15 15 ALA C C 13 178.726 0.000 . . . . . . A 15 ALA C . 34477 1 166 . 1 . 1 15 15 ALA CA C 13 53.252 0.012 . . . . . . A 15 ALA CA . 34477 1 167 . 1 . 1 15 15 ALA CB C 13 18.758 0.025 . . . . . . A 15 ALA CB . 34477 1 168 . 1 . 1 15 15 ALA N N 15 125.055 0.048 . . . . . . A 15 ALA N . 34477 1 169 . 1 . 1 16 16 ALA H H 1 8.217 0.002 . . . . . . A 16 ALA H . 34477 1 170 . 1 . 1 16 16 ALA HA H 1 4.049 0.023 . . . . . . A 16 ALA HA . 34477 1 171 . 1 . 1 16 16 ALA HB1 H 1 1.456 0.001 . . . . . . A 16 ALA HB1 . 34477 1 172 . 1 . 1 16 16 ALA HB2 H 1 1.456 0.001 . . . . . . A 16 ALA HB2 . 34477 1 173 . 1 . 1 16 16 ALA HB3 H 1 1.456 0.001 . . . . . . A 16 ALA HB3 . 34477 1 174 . 1 . 1 16 16 ALA C C 13 179.732 0.000 . . . . . . A 16 ALA C . 34477 1 175 . 1 . 1 16 16 ALA CA C 13 55.188 0.029 . . . . . . A 16 ALA CA . 34477 1 176 . 1 . 1 16 16 ALA CB C 13 18.300 0.029 . . . . . . A 16 ALA CB . 34477 1 177 . 1 . 1 16 16 ALA N N 15 123.762 0.016 . . . . . . A 16 ALA N . 34477 1 178 . 1 . 1 17 17 VAL H H 1 7.958 0.003 . . . . . . A 17 VAL H . 34477 1 179 . 1 . 1 17 17 VAL HA H 1 3.939 0.003 . . . . . . A 17 VAL HA . 34477 1 180 . 1 . 1 17 17 VAL HB H 1 2.251 0.001 . . . . . . A 17 VAL HB . 34477 1 181 . 1 . 1 17 17 VAL HG11 H 1 1.162 0.000 . . . . . . A 17 VAL HG11 . 34477 1 182 . 1 . 1 17 17 VAL HG12 H 1 1.162 0.000 . . . . . . A 17 VAL HG12 . 34477 1 183 . 1 . 1 17 17 VAL HG13 H 1 1.162 0.000 . . . . . . A 17 VAL HG13 . 34477 1 184 . 1 . 1 17 17 VAL HG21 H 1 0.961 0.000 . . . . . . A 17 VAL HG21 . 34477 1 185 . 1 . 1 17 17 VAL HG22 H 1 0.961 0.000 . . . . . . A 17 VAL HG22 . 34477 1 186 . 1 . 1 17 17 VAL HG23 H 1 0.961 0.000 . . . . . . A 17 VAL HG23 . 34477 1 187 . 1 . 1 17 17 VAL C C 13 176.322 0.000 . . . . . . A 17 VAL C . 34477 1 188 . 1 . 1 17 17 VAL CA C 13 64.537 0.042 . . . . . . A 17 VAL CA . 34477 1 189 . 1 . 1 17 17 VAL CB C 13 31.588 0.020 . . . . . . A 17 VAL CB . 34477 1 190 . 1 . 1 17 17 VAL CG1 C 13 22.851 0.000 . . . . . . A 17 VAL CG1 . 34477 1 191 . 1 . 1 17 17 VAL CG2 C 13 20.297 0.000 . . . . . . A 17 VAL CG2 . 34477 1 192 . 1 . 1 17 17 VAL N N 15 116.071 0.017 . . . . . . A 17 VAL N . 34477 1 193 . 1 . 1 18 18 VAL H H 1 7.187 0.002 . . . . . . A 18 VAL H . 34477 1 194 . 1 . 1 18 18 VAL HA H 1 3.789 0.001 . . . . . . A 18 VAL HA . 34477 1 195 . 1 . 1 18 18 VAL HB H 1 1.958 0.001 . . . . . . A 18 VAL HB . 34477 1 196 . 1 . 1 18 18 VAL HG11 H 1 0.956 0.006 . . . . . . A 18 VAL HG11 . 34477 1 197 . 1 . 1 18 18 VAL HG12 H 1 0.956 0.006 . . . . . . A 18 VAL HG12 . 34477 1 198 . 1 . 1 18 18 VAL HG13 H 1 0.956 0.006 . . . . . . A 18 VAL HG13 . 34477 1 199 . 1 . 1 18 18 VAL HG21 H 1 0.248 0.002 . . . . . . A 18 VAL HG21 . 34477 1 200 . 1 . 1 18 18 VAL HG22 H 1 0.248 0.002 . . . . . . A 18 VAL HG22 . 34477 1 201 . 1 . 1 18 18 VAL HG23 H 1 0.248 0.002 . . . . . . A 18 VAL HG23 . 34477 1 202 . 1 . 1 18 18 VAL C C 13 177.417 0.000 . . . . . . A 18 VAL C . 34477 1 203 . 1 . 1 18 18 VAL CA C 13 66.936 0.026 . . . . . . A 18 VAL CA . 34477 1 204 . 1 . 1 18 18 VAL CB C 13 31.638 0.030 . . . . . . A 18 VAL CB . 34477 1 205 . 1 . 1 18 18 VAL CG1 C 13 21.181 0.000 . . . . . . A 18 VAL CG1 . 34477 1 206 . 1 . 1 18 18 VAL CG2 C 13 21.354 0.068 . . . . . . A 18 VAL CG2 . 34477 1 207 . 1 . 1 18 18 VAL N N 15 121.237 0.007 . . . . . . A 18 VAL N . 34477 1 208 . 1 . 1 19 19 LYS H H 1 7.453 0.001 . . . . . . A 19 LYS H . 34477 1 209 . 1 . 1 19 19 LYS HA H 1 4.148 0.002 . . . . . . A 19 LYS HA . 34477 1 210 . 1 . 1 19 19 LYS HB2 H 1 1.909 0.008 . . . . . . A 19 LYS HB2 . 34477 1 211 . 1 . 1 19 19 LYS HB3 H 1 1.891 0.006 . . . . . . A 19 LYS HB3 . 34477 1 212 . 1 . 1 19 19 LYS HG2 H 1 1.488 0.000 . . . . . . A 19 LYS HG2 . 34477 1 213 . 1 . 1 19 19 LYS HG3 H 1 1.498 0.000 . . . . . . A 19 LYS HG3 . 34477 1 214 . 1 . 1 19 19 LYS HD2 H 1 1.683 0.000 . . . . . . A 19 LYS HD2 . 34477 1 215 . 1 . 1 19 19 LYS HD3 H 1 1.683 0.000 . . . . . . A 19 LYS HD3 . 34477 1 216 . 1 . 1 19 19 LYS HE2 H 1 2.965 0.000 . . . . . . A 19 LYS HE2 . 34477 1 217 . 1 . 1 19 19 LYS HE3 H 1 3.001 0.000 . . . . . . A 19 LYS HE3 . 34477 1 218 . 1 . 1 19 19 LYS C C 13 179.923 0.000 . . . . . . A 19 LYS C . 34477 1 219 . 1 . 1 19 19 LYS CA C 13 58.693 0.058 . . . . . . A 19 LYS CA . 34477 1 220 . 1 . 1 19 19 LYS CB C 13 31.957 0.063 . . . . . . A 19 LYS CB . 34477 1 221 . 1 . 1 19 19 LYS CG C 13 24.756 0.001 . . . . . . A 19 LYS CG . 34477 1 222 . 1 . 1 19 19 LYS CD C 13 28.706 0.025 . . . . . . A 19 LYS CD . 34477 1 223 . 1 . 1 19 19 LYS CE C 13 42.130 0.039 . . . . . . A 19 LYS CE . 34477 1 224 . 1 . 1 19 19 LYS N N 15 117.357 0.011 . . . . . . A 19 LYS N . 34477 1 225 . 1 . 1 20 20 VAL H H 1 7.734 0.001 . . . . . . A 20 VAL H . 34477 1 226 . 1 . 1 20 20 VAL HA H 1 3.731 0.000 . . . . . . A 20 VAL HA . 34477 1 227 . 1 . 1 20 20 VAL HB H 1 2.160 0.001 . . . . . . A 20 VAL HB . 34477 1 228 . 1 . 1 20 20 VAL HG11 H 1 1.078 0.000 . . . . . . A 20 VAL HG11 . 34477 1 229 . 1 . 1 20 20 VAL HG12 H 1 1.078 0.000 . . . . . . A 20 VAL HG12 . 34477 1 230 . 1 . 1 20 20 VAL HG13 H 1 1.078 0.000 . . . . . . A 20 VAL HG13 . 34477 1 231 . 1 . 1 20 20 VAL HG21 H 1 0.934 0.000 . . . . . . A 20 VAL HG21 . 34477 1 232 . 1 . 1 20 20 VAL HG22 H 1 0.934 0.000 . . . . . . A 20 VAL HG22 . 34477 1 233 . 1 . 1 20 20 VAL HG23 H 1 0.934 0.000 . . . . . . A 20 VAL HG23 . 34477 1 234 . 1 . 1 20 20 VAL C C 13 177.892 0.000 . . . . . . A 20 VAL C . 34477 1 235 . 1 . 1 20 20 VAL CA C 13 66.499 0.033 . . . . . . A 20 VAL CA . 34477 1 236 . 1 . 1 20 20 VAL CB C 13 32.002 0.010 . . . . . . A 20 VAL CB . 34477 1 237 . 1 . 1 20 20 VAL CG1 C 13 22.409 0.000 . . . . . . A 20 VAL CG1 . 34477 1 238 . 1 . 1 20 20 VAL CG2 C 13 20.529 0.000 . . . . . . A 20 VAL CG2 . 34477 1 239 . 1 . 1 20 20 VAL N N 15 119.697 0.014 . . . . . . A 20 VAL N . 34477 1 240 . 1 . 1 21 21 VAL H H 1 7.847 0.002 . . . . . . A 21 VAL H . 34477 1 241 . 1 . 1 21 21 VAL HA H 1 3.202 0.003 . . . . . . A 21 VAL HA . 34477 1 242 . 1 . 1 21 21 VAL HB H 1 1.813 0.001 . . . . . . A 21 VAL HB . 34477 1 243 . 1 . 1 21 21 VAL HG11 H 1 0.716 0.003 . . . . . . A 21 VAL HG11 . 34477 1 244 . 1 . 1 21 21 VAL HG12 H 1 0.716 0.003 . . . . . . A 21 VAL HG12 . 34477 1 245 . 1 . 1 21 21 VAL HG13 H 1 0.716 0.003 . . . . . . A 21 VAL HG13 . 34477 1 246 . 1 . 1 21 21 VAL HG21 H 1 -0.100 0.004 . . . . . . A 21 VAL HG21 . 34477 1 247 . 1 . 1 21 21 VAL HG22 H 1 -0.100 0.004 . . . . . . A 21 VAL HG22 . 34477 1 248 . 1 . 1 21 21 VAL HG23 H 1 -0.100 0.004 . . . . . . A 21 VAL HG23 . 34477 1 249 . 1 . 1 21 21 VAL C C 13 177.866 0.000 . . . . . . A 21 VAL C . 34477 1 250 . 1 . 1 21 21 VAL CA C 13 67.509 0.033 . . . . . . A 21 VAL CA . 34477 1 251 . 1 . 1 21 21 VAL CB C 13 31.480 0.070 . . . . . . A 21 VAL CB . 34477 1 252 . 1 . 1 21 21 VAL CG1 C 13 23.193 0.009 . . . . . . A 21 VAL CG1 . 34477 1 253 . 1 . 1 21 21 VAL CG2 C 13 20.500 0.034 . . . . . . A 21 VAL CG2 . 34477 1 254 . 1 . 1 21 21 VAL N N 15 119.950 0.009 . . . . . . A 21 VAL N . 34477 1 255 . 1 . 1 22 22 GLU H H 1 8.623 0.003 . . . . . . A 22 GLU H . 34477 1 256 . 1 . 1 22 22 GLU HA H 1 3.693 0.003 . . . . . . A 22 GLU HA . 34477 1 257 . 1 . 1 22 22 GLU HB2 H 1 2.135 0.003 . . . . . . A 22 GLU HB2 . 34477 1 258 . 1 . 1 22 22 GLU HB3 H 1 1.962 0.000 . . . . . . A 22 GLU HB3 . 34477 1 259 . 1 . 1 22 22 GLU HG2 H 1 2.885 0.005 . . . . . . A 22 GLU HG2 . 34477 1 260 . 1 . 1 22 22 GLU HG3 H 1 2.053 0.002 . . . . . . A 22 GLU HG3 . 34477 1 261 . 1 . 1 22 22 GLU C C 13 180.036 0.000 . . . . . . A 22 GLU C . 34477 1 262 . 1 . 1 22 22 GLU CA C 13 60.658 0.034 . . . . . . A 22 GLU CA . 34477 1 263 . 1 . 1 22 22 GLU CB C 13 29.282 0.057 . . . . . . A 22 GLU CB . 34477 1 264 . 1 . 1 22 22 GLU CG C 13 37.710 0.050 . . . . . . A 22 GLU CG . 34477 1 265 . 1 . 1 22 22 GLU N N 15 117.588 0.006 . . . . . . A 22 GLU N . 34477 1 266 . 1 . 1 23 23 SER H H 1 8.342 0.003 . . . . . . A 23 SER H . 34477 1 267 . 1 . 1 23 23 SER HA H 1 4.333 0.000 . . . . . . A 23 SER HA . 34477 1 268 . 1 . 1 23 23 SER HB2 H 1 4.041 0.002 . . . . . . A 23 SER HB2 . 34477 1 269 . 1 . 1 23 23 SER HB3 H 1 3.991 0.000 . . . . . . A 23 SER HB3 . 34477 1 270 . 1 . 1 23 23 SER C C 13 177.565 0.000 . . . . . . A 23 SER C . 34477 1 271 . 1 . 1 23 23 SER CA C 13 61.947 0.050 . . . . . . A 23 SER CA . 34477 1 272 . 1 . 1 23 23 SER CB C 13 62.736 0.116 . . . . . . A 23 SER CB . 34477 1 273 . 1 . 1 23 23 SER N N 15 115.026 0.008 . . . . . . A 23 SER N . 34477 1 274 . 1 . 1 24 24 GLN H H 1 8.044 0.002 . . . . . . A 24 GLN H . 34477 1 275 . 1 . 1 24 24 GLN HA H 1 4.117 0.000 . . . . . . A 24 GLN HA . 34477 1 276 . 1 . 1 24 24 GLN HB2 H 1 1.995 0.002 . . . . . . A 24 GLN HB2 . 34477 1 277 . 1 . 1 24 24 GLN HB3 H 1 1.886 0.003 . . . . . . A 24 GLN HB3 . 34477 1 278 . 1 . 1 24 24 GLN HG2 H 1 2.344 0.000 . . . . . . A 24 GLN HG2 . 34477 1 279 . 1 . 1 24 24 GLN HG3 H 1 2.683 0.002 . . . . . . A 24 GLN HG3 . 34477 1 280 . 1 . 1 24 24 GLN HE21 H 1 7.572 0.002 . . . . . . A 24 GLN HE21 . 34477 1 281 . 1 . 1 24 24 GLN HE22 H 1 6.712 0.001 . . . . . . A 24 GLN HE22 . 34477 1 282 . 1 . 1 24 24 GLN C C 13 178.388 0.000 . . . . . . A 24 GLN C . 34477 1 283 . 1 . 1 24 24 GLN CA C 13 57.832 0.059 . . . . . . A 24 GLN CA . 34477 1 284 . 1 . 1 24 24 GLN CB C 13 28.091 0.024 . . . . . . A 24 GLN CB . 34477 1 285 . 1 . 1 24 24 GLN CG C 13 33.081 0.046 . . . . . . A 24 GLN CG . 34477 1 286 . 1 . 1 24 24 GLN N N 15 120.519 0.010 . . . . . . A 24 GLN N . 34477 1 287 . 1 . 1 24 24 GLN NE2 N 15 112.810 0.229 . . . . . . A 24 GLN NE2 . 34477 1 288 . 1 . 1 25 25 ALA H H 1 8.680 0.002 . . . . . . A 25 ALA H . 34477 1 289 . 1 . 1 25 25 ALA HA H 1 3.855 0.001 . . . . . . A 25 ALA HA . 34477 1 290 . 1 . 1 25 25 ALA HB1 H 1 1.372 0.000 . . . . . . A 25 ALA HB1 . 34477 1 291 . 1 . 1 25 25 ALA HB2 H 1 1.372 0.000 . . . . . . A 25 ALA HB2 . 34477 1 292 . 1 . 1 25 25 ALA HB3 H 1 1.372 0.000 . . . . . . A 25 ALA HB3 . 34477 1 293 . 1 . 1 25 25 ALA C C 13 178.394 0.000 . . . . . . A 25 ALA C . 34477 1 294 . 1 . 1 25 25 ALA CA C 13 55.831 0.040 . . . . . . A 25 ALA CA . 34477 1 295 . 1 . 1 25 25 ALA CB C 13 19.017 0.021 . . . . . . A 25 ALA CB . 34477 1 296 . 1 . 1 25 25 ALA N N 15 123.969 0.009 . . . . . . A 25 ALA N . 34477 1 297 . 1 . 1 26 26 GLU H H 1 7.657 0.001 . . . . . . A 26 GLU H . 34477 1 298 . 1 . 1 26 26 GLU HA H 1 4.058 0.002 . . . . . . A 26 GLU HA . 34477 1 299 . 1 . 1 26 26 GLU HB2 H 1 2.156 0.009 . . . . . . A 26 GLU HB2 . 34477 1 300 . 1 . 1 26 26 GLU HB3 H 1 2.109 0.003 . . . . . . A 26 GLU HB3 . 34477 1 301 . 1 . 1 26 26 GLU HG2 H 1 2.178 0.000 . . . . . . A 26 GLU HG2 . 34477 1 302 . 1 . 1 26 26 GLU HG3 H 1 2.423 0.001 . . . . . . A 26 GLU HG3 . 34477 1 303 . 1 . 1 26 26 GLU C C 13 179.408 0.000 . . . . . . A 26 GLU C . 34477 1 304 . 1 . 1 26 26 GLU CA C 13 59.452 0.046 . . . . . . A 26 GLU CA . 34477 1 305 . 1 . 1 26 26 GLU CB C 13 29.582 0.049 . . . . . . A 26 GLU CB . 34477 1 306 . 1 . 1 26 26 GLU CG C 13 36.260 0.036 . . . . . . A 26 GLU CG . 34477 1 307 . 1 . 1 26 26 GLU N N 15 117.477 0.024 . . . . . . A 26 GLU N . 34477 1 308 . 1 . 1 27 27 LEU H H 1 7.636 0.002 . . . . . . A 27 LEU H . 34477 1 309 . 1 . 1 27 27 LEU HA H 1 4.052 0.000 . . . . . . A 27 LEU HA . 34477 1 310 . 1 . 1 27 27 LEU HB2 H 1 1.803 0.003 . . . . . . A 27 LEU HB2 . 34477 1 311 . 1 . 1 27 27 LEU HB3 H 1 1.596 0.002 . . . . . . A 27 LEU HB3 . 34477 1 312 . 1 . 1 27 27 LEU HG H 1 1.756 0.000 . . . . . . A 27 LEU HG . 34477 1 313 . 1 . 1 27 27 LEU HD11 H 1 0.862 0.023 . . . . . . A 27 LEU HD11 . 34477 1 314 . 1 . 1 27 27 LEU HD12 H 1 0.862 0.023 . . . . . . A 27 LEU HD12 . 34477 1 315 . 1 . 1 27 27 LEU HD13 H 1 0.862 0.023 . . . . . . A 27 LEU HD13 . 34477 1 316 . 1 . 1 27 27 LEU HD21 H 1 0.897 0.001 . . . . . . A 27 LEU HD21 . 34477 1 317 . 1 . 1 27 27 LEU HD22 H 1 0.897 0.001 . . . . . . A 27 LEU HD22 . 34477 1 318 . 1 . 1 27 27 LEU HD23 H 1 0.897 0.001 . . . . . . A 27 LEU HD23 . 34477 1 319 . 1 . 1 27 27 LEU C C 13 179.362 0.000 . . . . . . A 27 LEU C . 34477 1 320 . 1 . 1 27 27 LEU CA C 13 58.127 0.036 . . . . . . A 27 LEU CA . 34477 1 321 . 1 . 1 27 27 LEU CB C 13 41.811 0.020 . . . . . . A 27 LEU CB . 34477 1 322 . 1 . 1 27 27 LEU CG C 13 26.714 0.168 . . . . . . A 27 LEU CG . 34477 1 323 . 1 . 1 27 27 LEU CD1 C 13 23.515 0.016 . . . . . . A 27 LEU CD1 . 34477 1 324 . 1 . 1 27 27 LEU CD2 C 13 24.692 0.000 . . . . . . A 27 LEU CD2 . 34477 1 325 . 1 . 1 27 27 LEU N N 15 119.471 0.009 . . . . . . A 27 LEU N . 34477 1 326 . 1 . 1 28 28 TYR H H 1 8.561 0.003 . . . . . . A 28 TYR H . 34477 1 327 . 1 . 1 28 28 TYR HA H 1 3.951 0.000 . . . . . . A 28 TYR HA . 34477 1 328 . 1 . 1 28 28 TYR HB2 H 1 3.276 0.003 . . . . . . A 28 TYR HB2 . 34477 1 329 . 1 . 1 28 28 TYR HB3 H 1 2.952 0.002 . . . . . . A 28 TYR HB3 . 34477 1 330 . 1 . 1 28 28 TYR C C 13 178.509 0.000 . . . . . . A 28 TYR C . 34477 1 331 . 1 . 1 28 28 TYR CA C 13 62.203 0.057 . . . . . . A 28 TYR CA . 34477 1 332 . 1 . 1 28 28 TYR CB C 13 39.441 0.013 . . . . . . A 28 TYR CB . 34477 1 333 . 1 . 1 28 28 TYR N N 15 121.113 0.003 . . . . . . A 28 TYR N . 34477 1 334 . 1 . 1 29 29 GLU H H 1 8.226 0.001 . . . . . . A 29 GLU H . 34477 1 335 . 1 . 1 29 29 GLU HA H 1 4.002 0.002 . . . . . . A 29 GLU HA . 34477 1 336 . 1 . 1 29 29 GLU HB2 H 1 2.237 0.002 . . . . . . A 29 GLU HB2 . 34477 1 337 . 1 . 1 29 29 GLU HB3 H 1 2.095 0.003 . . . . . . A 29 GLU HB3 . 34477 1 338 . 1 . 1 29 29 GLU HG2 H 1 2.811 0.003 . . . . . . A 29 GLU HG2 . 34477 1 339 . 1 . 1 29 29 GLU HG3 H 1 2.930 0.006 . . . . . . A 29 GLU HG3 . 34477 1 340 . 1 . 1 29 29 GLU C C 13 178.161 0.000 . . . . . . A 29 GLU C . 34477 1 341 . 1 . 1 29 29 GLU CA C 13 59.011 0.038 . . . . . . A 29 GLU CA . 34477 1 342 . 1 . 1 29 29 GLU CB C 13 29.131 0.043 . . . . . . A 29 GLU CB . 34477 1 343 . 1 . 1 29 29 GLU CG C 13 38.039 0.064 . . . . . . A 29 GLU CG . 34477 1 344 . 1 . 1 29 29 GLU N N 15 119.034 0.022 . . . . . . A 29 GLU N . 34477 1 345 . 1 . 1 30 30 LEU H H 1 7.812 0.001 . . . . . . A 30 LEU H . 34477 1 346 . 1 . 1 30 30 LEU HA H 1 4.153 0.000 . . . . . . A 30 LEU HA . 34477 1 347 . 1 . 1 30 30 LEU HB2 H 1 1.837 0.002 . . . . . . A 30 LEU HB2 . 34477 1 348 . 1 . 1 30 30 LEU HB3 H 1 1.619 0.001 . . . . . . A 30 LEU HB3 . 34477 1 349 . 1 . 1 30 30 LEU HG H 1 1.755 0.000 . . . . . . A 30 LEU HG . 34477 1 350 . 1 . 1 30 30 LEU HD11 H 1 0.886 0.000 . . . . . . A 30 LEU HD11 . 34477 1 351 . 1 . 1 30 30 LEU HD12 H 1 0.886 0.000 . . . . . . A 30 LEU HD12 . 34477 1 352 . 1 . 1 30 30 LEU HD13 H 1 0.886 0.000 . . . . . . A 30 LEU HD13 . 34477 1 353 . 1 . 1 30 30 LEU HD21 H 1 0.891 0.000 . . . . . . A 30 LEU HD21 . 34477 1 354 . 1 . 1 30 30 LEU HD22 H 1 0.891 0.000 . . . . . . A 30 LEU HD22 . 34477 1 355 . 1 . 1 30 30 LEU HD23 H 1 0.891 0.000 . . . . . . A 30 LEU HD23 . 34477 1 356 . 1 . 1 30 30 LEU C C 13 178.612 0.000 . . . . . . A 30 LEU C . 34477 1 357 . 1 . 1 30 30 LEU CA C 13 57.051 0.027 . . . . . . A 30 LEU CA . 34477 1 358 . 1 . 1 30 30 LEU CB C 13 42.514 0.019 . . . . . . A 30 LEU CB . 34477 1 359 . 1 . 1 30 30 LEU CG C 13 26.779 0.000 . . . . . . A 30 LEU CG . 34477 1 360 . 1 . 1 30 30 LEU CD1 C 13 23.715 0.016 . . . . . . A 30 LEU CD1 . 34477 1 361 . 1 . 1 30 30 LEU CD2 C 13 24.846 0.000 . . . . . . A 30 LEU CD2 . 34477 1 362 . 1 . 1 30 30 LEU N N 15 119.739 0.009 . . . . . . A 30 LEU N . 34477 1 363 . 1 . 1 31 31 LYS H H 1 7.363 0.002 . . . . . . A 31 LYS H . 34477 1 364 . 1 . 1 31 31 LYS HA H 1 4.115 0.001 . . . . . . A 31 LYS HA . 34477 1 365 . 1 . 1 31 31 LYS HB2 H 1 1.692 0.001 . . . . . . A 31 LYS HB2 . 34477 1 366 . 1 . 1 31 31 LYS HB3 H 1 1.695 0.001 . . . . . . A 31 LYS HB3 . 34477 1 367 . 1 . 1 31 31 LYS HG2 H 1 1.311 0.004 . . . . . . A 31 LYS HG2 . 34477 1 368 . 1 . 1 31 31 LYS HG3 H 1 1.424 0.000 . . . . . . A 31 LYS HG3 . 34477 1 369 . 1 . 1 31 31 LYS HD2 H 1 1.618 0.000 . . . . . . A 31 LYS HD2 . 34477 1 370 . 1 . 1 31 31 LYS HD3 H 1 1.604 0.001 . . . . . . A 31 LYS HD3 . 34477 1 371 . 1 . 1 31 31 LYS HE2 H 1 2.955 0.000 . . . . . . A 31 LYS HE2 . 34477 1 372 . 1 . 1 31 31 LYS C C 13 176.386 0.000 . . . . . . A 31 LYS C . 34477 1 373 . 1 . 1 31 31 LYS CA C 13 57.452 0.056 . . . . . . A 31 LYS CA . 34477 1 374 . 1 . 1 31 31 LYS CB C 13 33.451 0.041 . . . . . . A 31 LYS CB . 34477 1 375 . 1 . 1 31 31 LYS CG C 13 24.860 0.026 . . . . . . A 31 LYS CG . 34477 1 376 . 1 . 1 31 31 LYS CD C 13 28.931 0.050 . . . . . . A 31 LYS CD . 34477 1 377 . 1 . 1 31 31 LYS CE C 13 42.136 0.015 . . . . . . A 31 LYS CE . 34477 1 378 . 1 . 1 31 31 LYS N N 15 116.882 0.012 . . . . . . A 31 LYS N . 34477 1 379 . 1 . 1 32 32 ASN H H 1 7.822 0.001 . . . . . . A 32 ASN H . 34477 1 380 . 1 . 1 32 32 ASN HA H 1 4.804 0.001 . . . . . . A 32 ASN HA . 34477 1 381 . 1 . 1 32 32 ASN HB2 H 1 2.269 0.003 . . . . . . A 32 ASN HB2 . 34477 1 382 . 1 . 1 32 32 ASN HB3 H 1 2.157 0.003 . . . . . . A 32 ASN HB3 . 34477 1 383 . 1 . 1 32 32 ASN HD21 H 1 6.760 0.003 . . . . . . A 32 ASN HD21 . 34477 1 384 . 1 . 1 32 32 ASN HD22 H 1 5.842 0.001 . . . . . . A 32 ASN HD22 . 34477 1 385 . 1 . 1 32 32 ASN C C 13 173.311 0.000 . . . . . . A 32 ASN C . 34477 1 386 . 1 . 1 32 32 ASN CA C 13 51.890 0.094 . . . . . . A 32 ASN CA . 34477 1 387 . 1 . 1 32 32 ASN CB C 13 38.467 0.011 . . . . . . A 32 ASN CB . 34477 1 388 . 1 . 1 32 32 ASN N N 15 119.279 0.007 . . . . . . A 32 ASN N . 34477 1 389 . 1 . 1 32 32 ASN ND2 N 15 115.490 0.245 . . . . . . A 32 ASN ND2 . 34477 1 390 . 1 . 1 33 33 THR H H 1 7.658 0.293 . . . . . . A 33 THR H . 34477 1 391 . 1 . 1 33 33 THR HA H 1 4.104 0.000 . . . . . . A 33 THR HA . 34477 1 392 . 1 . 1 33 33 THR HB H 1 4.169 0.000 . . . . . . A 33 THR HB . 34477 1 393 . 1 . 1 33 33 THR HG21 H 1 1.242 0.000 . . . . . . A 33 THR HG21 . 34477 1 394 . 1 . 1 33 33 THR HG22 H 1 1.242 0.000 . . . . . . A 33 THR HG22 . 34477 1 395 . 1 . 1 33 33 THR HG23 H 1 1.242 0.000 . . . . . . A 33 THR HG23 . 34477 1 396 . 1 . 1 33 33 THR C C 13 175.221 0.000 . . . . . . A 33 THR C . 34477 1 397 . 1 . 1 33 33 THR CA C 13 64.287 0.130 . . . . . . A 33 THR CA . 34477 1 398 . 1 . 1 33 33 THR CB C 13 69.171 0.022 . . . . . . A 33 THR CB . 34477 1 399 . 1 . 1 33 33 THR CG2 C 13 21.950 0.000 . . . . . . A 33 THR CG2 . 34477 1 400 . 1 . 1 33 33 THR N N 15 111.489 0.010 . . . . . . A 33 THR N . 34477 1 401 . 1 . 1 34 34 ASN H H 1 8.751 0.002 . . . . . . A 34 ASN H . 34477 1 402 . 1 . 1 34 34 ASN HA H 1 4.650 0.001 . . . . . . A 34 ASN HA . 34477 1 403 . 1 . 1 34 34 ASN HB2 H 1 2.968 0.000 . . . . . . A 34 ASN HB2 . 34477 1 404 . 1 . 1 34 34 ASN HB3 H 1 2.917 0.000 . . . . . . A 34 ASN HB3 . 34477 1 405 . 1 . 1 34 34 ASN HD21 H 1 7.626 0.002 . . . . . . A 34 ASN HD21 . 34477 1 406 . 1 . 1 34 34 ASN HD22 H 1 6.938 0.002 . . . . . . A 34 ASN HD22 . 34477 1 407 . 1 . 1 34 34 ASN C C 13 174.306 0.000 . . . . . . A 34 ASN C . 34477 1 408 . 1 . 1 34 34 ASN CA C 13 53.822 0.309 . . . . . . A 34 ASN CA . 34477 1 409 . 1 . 1 34 34 ASN CB C 13 38.432 0.162 . . . . . . A 34 ASN CB . 34477 1 410 . 1 . 1 34 34 ASN N N 15 118.287 0.006 . . . . . . A 34 ASN N . 34477 1 411 . 1 . 1 34 34 ASN ND2 N 15 112.578 0.237 . . . . . . A 34 ASN ND2 . 34477 1 412 . 1 . 1 35 35 GLU H H 1 7.940 0.002 . . . . . . A 35 GLU H . 34477 1 413 . 1 . 1 35 35 GLU HA H 1 4.638 0.002 . . . . . . A 35 GLU HA . 34477 1 414 . 1 . 1 35 35 GLU HB2 H 1 2.096 0.003 . . . . . . A 35 GLU HB2 . 34477 1 415 . 1 . 1 35 35 GLU HB3 H 1 1.885 0.004 . . . . . . A 35 GLU HB3 . 34477 1 416 . 1 . 1 35 35 GLU HG2 H 1 2.167 0.000 . . . . . . A 35 GLU HG2 . 34477 1 417 . 1 . 1 35 35 GLU HG3 H 1 2.177 0.002 . . . . . . A 35 GLU HG3 . 34477 1 418 . 1 . 1 35 35 GLU C C 13 175.072 0.000 . . . . . . A 35 GLU C . 34477 1 419 . 1 . 1 35 35 GLU CA C 13 55.430 0.040 . . . . . . A 35 GLU CA . 34477 1 420 . 1 . 1 35 35 GLU CB C 13 33.314 0.034 . . . . . . A 35 GLU CB . 34477 1 421 . 1 . 1 35 35 GLU CG C 13 36.171 0.005 . . . . . . A 35 GLU CG . 34477 1 422 . 1 . 1 35 35 GLU N N 15 118.881 0.013 . . . . . . A 35 GLU N . 34477 1 423 . 1 . 1 36 36 LYS H H 1 8.440 0.004 . . . . . . A 36 LYS H . 34477 1 424 . 1 . 1 36 36 LYS HA H 1 4.702 0.002 . . . . . . A 36 LYS HA . 34477 1 425 . 1 . 1 36 36 LYS HB2 H 1 1.827 0.000 . . . . . . A 36 LYS HB2 . 34477 1 426 . 1 . 1 36 36 LYS HB3 H 1 1.705 0.000 . . . . . . A 36 LYS HB3 . 34477 1 427 . 1 . 1 36 36 LYS HG2 H 1 1.527 0.001 . . . . . . A 36 LYS HG2 . 34477 1 428 . 1 . 1 36 36 LYS HG3 H 1 1.523 0.000 . . . . . . A 36 LYS HG3 . 34477 1 429 . 1 . 1 36 36 LYS HD2 H 1 1.696 0.000 . . . . . . A 36 LYS HD2 . 34477 1 430 . 1 . 1 36 36 LYS HD3 H 1 1.702 0.000 . . . . . . A 36 LYS HD3 . 34477 1 431 . 1 . 1 36 36 LYS HE2 H 1 3.096 0.004 . . . . . . A 36 LYS HE2 . 34477 1 432 . 1 . 1 36 36 LYS C C 13 177.218 0.000 . . . . . . A 36 LYS C . 34477 1 433 . 1 . 1 36 36 LYS CA C 13 53.472 0.016 . . . . . . A 36 LYS CA . 34477 1 434 . 1 . 1 36 36 LYS CB C 13 33.197 0.034 . . . . . . A 36 LYS CB . 34477 1 435 . 1 . 1 36 36 LYS CG C 13 24.022 0.040 . . . . . . A 36 LYS CG . 34477 1 436 . 1 . 1 36 36 LYS CD C 13 27.840 0.030 . . . . . . A 36 LYS CD . 34477 1 437 . 1 . 1 36 36 LYS CE C 13 41.996 0.074 . . . . . . A 36 LYS CE . 34477 1 438 . 1 . 1 36 36 LYS N N 15 120.015 0.017 . . . . . . A 36 LYS N . 34477 1 439 . 1 . 1 37 37 ALA H H 1 10.629 0.003 . . . . . . A 37 ALA H . 34477 1 440 . 1 . 1 37 37 ALA HA H 1 3.734 0.001 . . . . . . A 37 ALA HA . 34477 1 441 . 1 . 1 37 37 ALA HB1 H 1 1.344 0.000 . . . . . . A 37 ALA HB1 . 34477 1 442 . 1 . 1 37 37 ALA HB2 H 1 1.344 0.000 . . . . . . A 37 ALA HB2 . 34477 1 443 . 1 . 1 37 37 ALA HB3 H 1 1.344 0.000 . . . . . . A 37 ALA HB3 . 34477 1 444 . 1 . 1 37 37 ALA C C 13 176.042 0.000 . . . . . . A 37 ALA C . 34477 1 445 . 1 . 1 37 37 ALA CA C 13 52.749 0.039 . . . . . . A 37 ALA CA . 34477 1 446 . 1 . 1 37 37 ALA CB C 13 19.840 0.012 . . . . . . A 37 ALA CB . 34477 1 447 . 1 . 1 37 37 ALA N N 15 125.489 0.016 . . . . . . A 37 ALA N . 34477 1 448 . 1 . 1 38 38 SER H H 1 6.536 0.001 . . . . . . A 38 SER H . 34477 1 449 . 1 . 1 38 38 SER HA H 1 4.804 0.001 . . . . . . A 38 SER HA . 34477 1 450 . 1 . 1 38 38 SER HB2 H 1 4.090 0.001 . . . . . . A 38 SER HB2 . 34477 1 451 . 1 . 1 38 38 SER HB3 H 1 3.722 0.001 . . . . . . A 38 SER HB3 . 34477 1 452 . 1 . 1 38 38 SER C C 13 174.319 0.000 . . . . . . A 38 SER C . 34477 1 453 . 1 . 1 38 38 SER CA C 13 55.797 0.053 . . . . . . A 38 SER CA . 34477 1 454 . 1 . 1 38 38 SER CB C 13 66.579 0.028 . . . . . . A 38 SER CB . 34477 1 455 . 1 . 1 38 38 SER N N 15 111.505 0.008 . . . . . . A 38 SER N . 34477 1 456 . 1 . 1 39 39 LEU H H 1 9.924 0.001 . . . . . . A 39 LEU H . 34477 1 457 . 1 . 1 39 39 LEU HA H 1 3.764 0.002 . . . . . . A 39 LEU HA . 34477 1 458 . 1 . 1 39 39 LEU HB2 H 1 2.279 0.002 . . . . . . A 39 LEU HB2 . 34477 1 459 . 1 . 1 39 39 LEU HB3 H 1 1.353 0.001 . . . . . . A 39 LEU HB3 . 34477 1 460 . 1 . 1 39 39 LEU HG H 1 1.159 0.000 . . . . . . A 39 LEU HG . 34477 1 461 . 1 . 1 39 39 LEU HD11 H 1 0.481 0.003 . . . . . . A 39 LEU HD11 . 34477 1 462 . 1 . 1 39 39 LEU HD12 H 1 0.481 0.003 . . . . . . A 39 LEU HD12 . 34477 1 463 . 1 . 1 39 39 LEU HD13 H 1 0.481 0.003 . . . . . . A 39 LEU HD13 . 34477 1 464 . 1 . 1 39 39 LEU C C 13 178.669 0.000 . . . . . . A 39 LEU C . 34477 1 465 . 1 . 1 39 39 LEU CA C 13 58.657 0.053 . . . . . . A 39 LEU CA . 34477 1 466 . 1 . 1 39 39 LEU CB C 13 41.408 0.023 . . . . . . A 39 LEU CB . 34477 1 467 . 1 . 1 39 39 LEU CG C 13 26.695 0.023 . . . . . . A 39 LEU CG . 34477 1 468 . 1 . 1 39 39 LEU CD1 C 13 23.372 0.025 . . . . . . A 39 LEU CD1 . 34477 1 469 . 1 . 1 39 39 LEU N N 15 123.406 0.016 . . . . . . A 39 LEU N . 34477 1 470 . 1 . 1 40 40 SER H H 1 8.079 0.002 . . . . . . A 40 SER H . 34477 1 471 . 1 . 1 40 40 SER HA H 1 4.076 0.000 . . . . . . A 40 SER HA . 34477 1 472 . 1 . 1 40 40 SER HB2 H 1 3.880 0.001 . . . . . . A 40 SER HB2 . 34477 1 473 . 1 . 1 40 40 SER HB3 H 1 3.877 0.004 . . . . . . A 40 SER HB3 . 34477 1 474 . 1 . 1 40 40 SER C C 13 177.901 0.000 . . . . . . A 40 SER C . 34477 1 475 . 1 . 1 40 40 SER CA C 13 61.885 0.254 . . . . . . A 40 SER CA . 34477 1 476 . 1 . 1 40 40 SER CB C 13 62.109 0.052 . . . . . . A 40 SER CB . 34477 1 477 . 1 . 1 40 40 SER N N 15 112.296 0.008 . . . . . . A 40 SER N . 34477 1 478 . 1 . 1 41 41 LYS H H 1 7.602 0.001 . . . . . . A 41 LYS H . 34477 1 479 . 1 . 1 41 41 LYS HA H 1 4.115 0.002 . . . . . . A 41 LYS HA . 34477 1 480 . 1 . 1 41 41 LYS HB2 H 1 1.628 0.003 . . . . . . A 41 LYS HB2 . 34477 1 481 . 1 . 1 41 41 LYS HB3 H 1 1.348 0.003 . . . . . . A 41 LYS HB3 . 34477 1 482 . 1 . 1 41 41 LYS HG2 H 1 1.385 0.000 . . . . . . A 41 LYS HG2 . 34477 1 483 . 1 . 1 41 41 LYS HG3 H 1 1.393 0.001 . . . . . . A 41 LYS HG3 . 34477 1 484 . 1 . 1 41 41 LYS HD2 H 1 1.750 0.002 . . . . . . A 41 LYS HD2 . 34477 1 485 . 1 . 1 41 41 LYS HD3 H 1 1.669 0.000 . . . . . . A 41 LYS HD3 . 34477 1 486 . 1 . 1 41 41 LYS HE2 H 1 2.997 0.002 . . . . . . A 41 LYS HE2 . 34477 1 487 . 1 . 1 41 41 LYS HE3 H 1 2.966 0.000 . . . . . . A 41 LYS HE3 . 34477 1 488 . 1 . 1 41 41 LYS C C 13 179.453 0.000 . . . . . . A 41 LYS C . 34477 1 489 . 1 . 1 41 41 LYS CA C 13 59.352 0.076 . . . . . . A 41 LYS CA . 34477 1 490 . 1 . 1 41 41 LYS CB C 13 32.755 0.127 . . . . . . A 41 LYS CB . 34477 1 491 . 1 . 1 41 41 LYS CG C 13 26.271 0.028 . . . . . . A 41 LYS CG . 34477 1 492 . 1 . 1 41 41 LYS CD C 13 29.225 0.057 . . . . . . A 41 LYS CD . 34477 1 493 . 1 . 1 41 41 LYS CE C 13 42.169 0.077 . . . . . . A 41 LYS CE . 34477 1 494 . 1 . 1 41 41 LYS N N 15 122.622 0.006 . . . . . . A 41 LYS N . 34477 1 495 . 1 . 1 42 42 LEU H H 1 8.232 0.002 . . . . . . A 42 LEU H . 34477 1 496 . 1 . 1 42 42 LEU HA H 1 4.028 0.003 . . . . . . A 42 LEU HA . 34477 1 497 . 1 . 1 42 42 LEU HB2 H 1 1.900 0.001 . . . . . . A 42 LEU HB2 . 34477 1 498 . 1 . 1 42 42 LEU HB3 H 1 1.160 0.004 . . . . . . A 42 LEU HB3 . 34477 1 499 . 1 . 1 42 42 LEU HG H 1 1.233 0.109 . . . . . . A 42 LEU HG . 34477 1 500 . 1 . 1 42 42 LEU HD11 H 1 0.565 0.002 . . . . . . A 42 LEU HD11 . 34477 1 501 . 1 . 1 42 42 LEU HD12 H 1 0.565 0.002 . . . . . . A 42 LEU HD12 . 34477 1 502 . 1 . 1 42 42 LEU HD13 H 1 0.565 0.002 . . . . . . A 42 LEU HD13 . 34477 1 503 . 1 . 1 42 42 LEU HD21 H 1 0.545 0.007 . . . . . . A 42 LEU HD21 . 34477 1 504 . 1 . 1 42 42 LEU HD22 H 1 0.545 0.007 . . . . . . A 42 LEU HD22 . 34477 1 505 . 1 . 1 42 42 LEU HD23 H 1 0.545 0.007 . . . . . . A 42 LEU HD23 . 34477 1 506 . 1 . 1 42 42 LEU C C 13 178.980 0.000 . . . . . . A 42 LEU C . 34477 1 507 . 1 . 1 42 42 LEU CA C 13 57.575 0.046 . . . . . . A 42 LEU CA . 34477 1 508 . 1 . 1 42 42 LEU CB C 13 42.295 0.026 . . . . . . A 42 LEU CB . 34477 1 509 . 1 . 1 42 42 LEU CG C 13 26.429 0.230 . . . . . . A 42 LEU CG . 34477 1 510 . 1 . 1 42 42 LEU CD1 C 13 23.367 0.028 . . . . . . A 42 LEU CD1 . 34477 1 511 . 1 . 1 42 42 LEU CD2 C 13 26.150 0.052 . . . . . . A 42 LEU CD2 . 34477 1 512 . 1 . 1 42 42 LEU N N 15 120.090 0.030 . . . . . . A 42 LEU N . 34477 1 513 . 1 . 1 43 43 VAL H H 1 8.218 0.005 . . . . . . A 43 VAL H . 34477 1 514 . 1 . 1 43 43 VAL HA H 1 4.239 0.003 . . . . . . A 43 VAL HA . 34477 1 515 . 1 . 1 43 43 VAL HB H 1 2.010 0.002 . . . . . . A 43 VAL HB . 34477 1 516 . 1 . 1 43 43 VAL HG11 H 1 0.774 0.003 . . . . . . A 43 VAL HG11 . 34477 1 517 . 1 . 1 43 43 VAL HG12 H 1 0.774 0.003 . . . . . . A 43 VAL HG12 . 34477 1 518 . 1 . 1 43 43 VAL HG13 H 1 0.774 0.003 . . . . . . A 43 VAL HG13 . 34477 1 519 . 1 . 1 43 43 VAL HG21 H 1 0.922 0.004 . . . . . . A 43 VAL HG21 . 34477 1 520 . 1 . 1 43 43 VAL HG22 H 1 0.922 0.004 . . . . . . A 43 VAL HG22 . 34477 1 521 . 1 . 1 43 43 VAL HG23 H 1 0.922 0.004 . . . . . . A 43 VAL HG23 . 34477 1 522 . 1 . 1 43 43 VAL C C 13 181.164 0.000 . . . . . . A 43 VAL C . 34477 1 523 . 1 . 1 43 43 VAL CA C 13 65.032 0.022 . . . . . . A 43 VAL CA . 34477 1 524 . 1 . 1 43 43 VAL CB C 13 31.976 0.018 . . . . . . A 43 VAL CB . 34477 1 525 . 1 . 1 43 43 VAL CG1 C 13 23.043 0.024 . . . . . . A 43 VAL CG1 . 34477 1 526 . 1 . 1 43 43 VAL CG2 C 13 20.960 0.033 . . . . . . A 43 VAL CG2 . 34477 1 527 . 1 . 1 43 43 VAL N N 15 119.979 0.037 . . . . . . A 43 VAL N . 34477 1 528 . 1 . 1 44 44 SER H H 1 8.267 0.001 . . . . . . A 44 SER H . 34477 1 529 . 1 . 1 44 44 SER HA H 1 4.217 0.003 . . . . . . A 44 SER HA . 34477 1 530 . 1 . 1 44 44 SER HB2 H 1 4.015 0.000 . . . . . . A 44 SER HB2 . 34477 1 531 . 1 . 1 44 44 SER HB3 H 1 4.002 0.000 . . . . . . A 44 SER HB3 . 34477 1 532 . 1 . 1 44 44 SER C C 13 176.547 0.000 . . . . . . A 44 SER C . 34477 1 533 . 1 . 1 44 44 SER CA C 13 61.822 0.000 . . . . . . A 44 SER CA . 34477 1 534 . 1 . 1 44 44 SER CB C 13 62.537 0.140 . . . . . . A 44 SER CB . 34477 1 535 . 1 . 1 44 44 SER N N 15 117.207 0.025 . . . . . . A 44 SER N . 34477 1 536 . 1 . 1 45 45 SER H H 1 8.091 0.002 . . . . . . A 45 SER H . 34477 1 537 . 1 . 1 45 45 SER HA H 1 4.524 0.001 . . . . . . A 45 SER HA . 34477 1 538 . 1 . 1 45 45 SER HB2 H 1 4.292 0.002 . . . . . . A 45 SER HB2 . 34477 1 539 . 1 . 1 45 45 SER HB3 H 1 4.185 0.004 . . . . . . A 45 SER HB3 . 34477 1 540 . 1 . 1 45 45 SER C C 13 174.855 0.000 . . . . . . A 45 SER C . 34477 1 541 . 1 . 1 45 45 SER CA C 13 59.614 0.052 . . . . . . A 45 SER CA . 34477 1 542 . 1 . 1 45 45 SER CB C 13 64.123 0.053 . . . . . . A 45 SER CB . 34477 1 543 . 1 . 1 45 45 SER N N 15 113.317 0.012 . . . . . . A 45 SER N . 34477 1 544 . 1 . 1 46 46 GLY H H 1 7.819 0.001 . . . . . . A 46 GLY H . 34477 1 545 . 1 . 1 46 46 GLY HA2 H 1 4.203 0.001 . . . . . . A 46 GLY HA2 . 34477 1 546 . 1 . 1 46 46 GLY HA3 H 1 3.921 0.003 . . . . . . A 46 GLY HA3 . 34477 1 547 . 1 . 1 46 46 GLY C C 13 174.266 0.000 . . . . . . A 46 GLY C . 34477 1 548 . 1 . 1 46 46 GLY CA C 13 45.385 0.029 . . . . . . A 46 GLY CA . 34477 1 549 . 1 . 1 46 46 GLY N N 15 109.003 0.014 . . . . . . A 46 GLY N . 34477 1 550 . 1 . 1 47 47 ASN H H 1 8.390 0.001 . . . . . . A 47 ASN H . 34477 1 551 . 1 . 1 47 47 ASN HA H 1 4.371 0.003 . . . . . . A 47 ASN HA . 34477 1 552 . 1 . 1 47 47 ASN HB2 H 1 2.994 0.004 . . . . . . A 47 ASN HB2 . 34477 1 553 . 1 . 1 47 47 ASN HB3 H 1 2.503 0.001 . . . . . . A 47 ASN HB3 . 34477 1 554 . 1 . 1 47 47 ASN HD21 H 1 7.684 0.000 . . . . . . A 47 ASN HD21 . 34477 1 555 . 1 . 1 47 47 ASN HD22 H 1 7.069 0.002 . . . . . . A 47 ASN HD22 . 34477 1 556 . 1 . 1 47 47 ASN C C 13 175.380 0.000 . . . . . . A 47 ASN C . 34477 1 557 . 1 . 1 47 47 ASN CA C 13 57.230 0.040 . . . . . . A 47 ASN CA . 34477 1 558 . 1 . 1 47 47 ASN CB C 13 40.768 0.032 . . . . . . A 47 ASN CB . 34477 1 559 . 1 . 1 47 47 ASN N N 15 119.578 0.011 . . . . . . A 47 ASN N . 34477 1 560 . 1 . 1 47 47 ASN ND2 N 15 109.965 0.237 . . . . . . A 47 ASN ND2 . 34477 1 561 . 1 . 1 48 48 ILE H H 1 7.313 0.001 . . . . . . A 48 ILE H . 34477 1 562 . 1 . 1 48 48 ILE HA H 1 4.678 0.002 . . . . . . A 48 ILE HA . 34477 1 563 . 1 . 1 48 48 ILE HB H 1 2.030 0.002 . . . . . . A 48 ILE HB . 34477 1 564 . 1 . 1 48 48 ILE HG12 H 1 1.222 0.003 . . . . . . A 48 ILE HG12 . 34477 1 565 . 1 . 1 48 48 ILE HG13 H 1 0.537 0.001 . . . . . . A 48 ILE HG13 . 34477 1 566 . 1 . 1 48 48 ILE HG21 H 1 0.660 0.001 . . . . . . A 48 ILE HG21 . 34477 1 567 . 1 . 1 48 48 ILE HG22 H 1 0.660 0.001 . . . . . . A 48 ILE HG22 . 34477 1 568 . 1 . 1 48 48 ILE HG23 H 1 0.660 0.001 . . . . . . A 48 ILE HG23 . 34477 1 569 . 1 . 1 48 48 ILE HD11 H 1 0.589 0.003 . . . . . . A 48 ILE HD11 . 34477 1 570 . 1 . 1 48 48 ILE HD12 H 1 0.589 0.003 . . . . . . A 48 ILE HD12 . 34477 1 571 . 1 . 1 48 48 ILE HD13 H 1 0.589 0.003 . . . . . . A 48 ILE HD13 . 34477 1 572 . 1 . 1 48 48 ILE C C 13 173.893 0.000 . . . . . . A 48 ILE C . 34477 1 573 . 1 . 1 48 48 ILE CA C 13 58.565 0.034 . . . . . . A 48 ILE CA . 34477 1 574 . 1 . 1 48 48 ILE CB C 13 41.033 0.049 . . . . . . A 48 ILE CB . 34477 1 575 . 1 . 1 48 48 ILE CG1 C 13 24.177 0.017 . . . . . . A 48 ILE CG1 . 34477 1 576 . 1 . 1 48 48 ILE CG2 C 13 17.311 0.013 . . . . . . A 48 ILE CG2 . 34477 1 577 . 1 . 1 48 48 ILE CD1 C 13 14.524 0.016 . . . . . . A 48 ILE CD1 . 34477 1 578 . 1 . 1 48 48 ILE N N 15 107.429 0.007 . . . . . . A 48 ILE N . 34477 1 579 . 1 . 1 49 49 SER H H 1 8.942 0.002 . . . . . . A 49 SER H . 34477 1 580 . 1 . 1 49 49 SER HA H 1 4.698 0.003 . . . . . . A 49 SER HA . 34477 1 581 . 1 . 1 49 49 SER HB2 H 1 4.410 0.000 . . . . . . A 49 SER HB2 . 34477 1 582 . 1 . 1 49 49 SER HB3 H 1 3.917 0.000 . . . . . . A 49 SER HB3 . 34477 1 583 . 1 . 1 49 49 SER C C 13 175.622 0.000 . . . . . . A 49 SER C . 34477 1 584 . 1 . 1 49 49 SER CA C 13 55.954 0.018 . . . . . . A 49 SER CA . 34477 1 585 . 1 . 1 49 49 SER CB C 13 66.092 0.019 . . . . . . A 49 SER CB . 34477 1 586 . 1 . 1 49 49 SER N N 15 116.010 0.016 . . . . . . A 49 SER N . 34477 1 587 . 1 . 1 50 50 GLN H H 1 9.265 0.002 . . . . . . A 50 GLN H . 34477 1 588 . 1 . 1 50 50 GLN HA H 1 3.854 0.003 . . . . . . A 50 GLN HA . 34477 1 589 . 1 . 1 50 50 GLN HB2 H 1 2.218 0.005 . . . . . . A 50 GLN HB2 . 34477 1 590 . 1 . 1 50 50 GLN HB3 H 1 2.045 0.003 . . . . . . A 50 GLN HB3 . 34477 1 591 . 1 . 1 50 50 GLN HG2 H 1 2.398 0.002 . . . . . . A 50 GLN HG2 . 34477 1 592 . 1 . 1 50 50 GLN HG3 H 1 2.398 0.000 . . . . . . A 50 GLN HG3 . 34477 1 593 . 1 . 1 50 50 GLN HE21 H 1 7.938 0.001 . . . . . . A 50 GLN HE21 . 34477 1 594 . 1 . 1 50 50 GLN HE22 H 1 6.758 0.004 . . . . . . A 50 GLN HE22 . 34477 1 595 . 1 . 1 50 50 GLN C C 13 177.506 0.000 . . . . . . A 50 GLN C . 34477 1 596 . 1 . 1 50 50 GLN CA C 13 58.471 0.036 . . . . . . A 50 GLN CA . 34477 1 597 . 1 . 1 50 50 GLN CB C 13 28.263 0.027 . . . . . . A 50 GLN CB . 34477 1 598 . 1 . 1 50 50 GLN CG C 13 33.319 0.019 . . . . . . A 50 GLN CG . 34477 1 599 . 1 . 1 50 50 GLN N N 15 122.380 0.009 . . . . . . A 50 GLN N . 34477 1 600 . 1 . 1 50 50 GLN NE2 N 15 115.892 0.263 . . . . . . A 50 GLN NE2 . 34477 1 601 . 1 . 1 51 51 LYS H H 1 8.133 0.003 . . . . . . A 51 LYS H . 34477 1 602 . 1 . 1 51 51 LYS HA H 1 4.192 0.002 . . . . . . A 51 LYS HA . 34477 1 603 . 1 . 1 51 51 LYS HB2 H 1 1.839 0.006 . . . . . . A 51 LYS HB2 . 34477 1 604 . 1 . 1 51 51 LYS HB3 H 1 1.789 0.002 . . . . . . A 51 LYS HB3 . 34477 1 605 . 1 . 1 51 51 LYS HG2 H 1 1.537 0.003 . . . . . . A 51 LYS HG2 . 34477 1 606 . 1 . 1 51 51 LYS HG3 H 1 1.458 0.001 . . . . . . A 51 LYS HG3 . 34477 1 607 . 1 . 1 51 51 LYS HD3 H 1 1.713 0.000 . . . . . . A 51 LYS HD3 . 34477 1 608 . 1 . 1 51 51 LYS C C 13 180.040 0.000 . . . . . . A 51 LYS C . 34477 1 609 . 1 . 1 51 51 LYS CA C 13 59.588 0.049 . . . . . . A 51 LYS CA . 34477 1 610 . 1 . 1 51 51 LYS CB C 13 32.296 0.044 . . . . . . A 51 LYS CB . 34477 1 611 . 1 . 1 51 51 LYS CG C 13 25.091 0.016 . . . . . . A 51 LYS CG . 34477 1 612 . 1 . 1 51 51 LYS CD C 13 29.163 0.000 . . . . . . A 51 LYS CD . 34477 1 613 . 1 . 1 51 51 LYS CE C 13 42.125 0.000 . . . . . . A 51 LYS CE . 34477 1 614 . 1 . 1 51 51 LYS N N 15 117.783 0.007 . . . . . . A 51 LYS N . 34477 1 615 . 1 . 1 52 52 GLN H H 1 7.936 0.003 . . . . . . A 52 GLN H . 34477 1 616 . 1 . 1 52 52 GLN HA H 1 3.998 0.001 . . . . . . A 52 GLN HA . 34477 1 617 . 1 . 1 52 52 GLN HB2 H 1 2.535 0.008 . . . . . . A 52 GLN HB2 . 34477 1 618 . 1 . 1 52 52 GLN HB3 H 1 1.519 0.000 . . . . . . A 52 GLN HB3 . 34477 1 619 . 1 . 1 52 52 GLN HG2 H 1 2.435 0.000 . . . . . . A 52 GLN HG2 . 34477 1 620 . 1 . 1 52 52 GLN HG3 H 1 2.377 0.000 . . . . . . A 52 GLN HG3 . 34477 1 621 . 1 . 1 52 52 GLN HE21 H 1 7.729 0.001 . . . . . . A 52 GLN HE21 . 34477 1 622 . 1 . 1 52 52 GLN HE22 H 1 6.913 0.002 . . . . . . A 52 GLN HE22 . 34477 1 623 . 1 . 1 52 52 GLN C C 13 178.255 0.000 . . . . . . A 52 GLN C . 34477 1 624 . 1 . 1 52 52 GLN CA C 13 59.309 0.041 . . . . . . A 52 GLN CA . 34477 1 625 . 1 . 1 52 52 GLN CB C 13 28.881 0.034 . . . . . . A 52 GLN CB . 34477 1 626 . 1 . 1 52 52 GLN CG C 13 35.182 0.018 . . . . . . A 52 GLN CG . 34477 1 627 . 1 . 1 52 52 GLN N N 15 119.913 0.005 . . . . . . A 52 GLN N . 34477 1 628 . 1 . 1 52 52 GLN NE2 N 15 111.314 0.238 . . . . . . A 52 GLN NE2 . 34477 1 629 . 1 . 1 53 53 ALA H H 1 8.125 0.002 . . . . . . A 53 ALA H . 34477 1 630 . 1 . 1 53 53 ALA HA H 1 3.866 0.001 . . . . . . A 53 ALA HA . 34477 1 631 . 1 . 1 53 53 ALA HB1 H 1 1.434 0.001 . . . . . . A 53 ALA HB1 . 34477 1 632 . 1 . 1 53 53 ALA HB2 H 1 1.434 0.001 . . . . . . A 53 ALA HB2 . 34477 1 633 . 1 . 1 53 53 ALA HB3 H 1 1.434 0.001 . . . . . . A 53 ALA HB3 . 34477 1 634 . 1 . 1 53 53 ALA C C 13 179.254 0.000 . . . . . . A 53 ALA C . 34477 1 635 . 1 . 1 53 53 ALA CA C 13 55.808 0.034 . . . . . . A 53 ALA CA . 34477 1 636 . 1 . 1 53 53 ALA CB C 13 18.253 0.016 . . . . . . A 53 ALA CB . 34477 1 637 . 1 . 1 53 53 ALA N N 15 122.316 0.010 . . . . . . A 53 ALA N . 34477 1 638 . 1 . 1 54 54 ASP H H 1 8.991 0.001 . . . . . . A 54 ASP H . 34477 1 639 . 1 . 1 54 54 ASP HA H 1 4.433 0.004 . . . . . . A 54 ASP HA . 34477 1 640 . 1 . 1 54 54 ASP HB2 H 1 2.872 0.003 . . . . . . A 54 ASP HB2 . 34477 1 641 . 1 . 1 54 54 ASP HB3 H 1 2.701 0.004 . . . . . . A 54 ASP HB3 . 34477 1 642 . 1 . 1 54 54 ASP C C 13 180.208 0.000 . . . . . . A 54 ASP C . 34477 1 643 . 1 . 1 54 54 ASP CA C 13 57.630 0.017 . . . . . . A 54 ASP CA . 34477 1 644 . 1 . 1 54 54 ASP CB C 13 39.845 0.029 . . . . . . A 54 ASP CB . 34477 1 645 . 1 . 1 54 54 ASP N N 15 118.413 0.016 . . . . . . A 54 ASP N . 34477 1 646 . 1 . 1 55 55 SER H H 1 8.552 0.003 . . . . . . A 55 SER H . 34477 1 647 . 1 . 1 55 55 SER HA H 1 4.356 0.001 . . . . . . A 55 SER HA . 34477 1 648 . 1 . 1 55 55 SER HB2 H 1 4.033 0.000 . . . . . . A 55 SER HB2 . 34477 1 649 . 1 . 1 55 55 SER HB3 H 1 4.139 0.002 . . . . . . A 55 SER HB3 . 34477 1 650 . 1 . 1 55 55 SER C C 13 176.195 0.000 . . . . . . A 55 SER C . 34477 1 651 . 1 . 1 55 55 SER CA C 13 62.134 0.138 . . . . . . A 55 SER CA . 34477 1 652 . 1 . 1 55 55 SER CB C 13 63.163 0.141 . . . . . . A 55 SER CB . 34477 1 653 . 1 . 1 55 55 SER N N 15 119.036 0.009 . . . . . . A 55 SER N . 34477 1 654 . 1 . 1 56 56 TYR H H 1 8.484 0.002 . . . . . . A 56 TYR H . 34477 1 655 . 1 . 1 56 56 TYR HA H 1 4.020 0.004 . . . . . . A 56 TYR HA . 34477 1 656 . 1 . 1 56 56 TYR HB2 H 1 3.562 0.003 . . . . . . A 56 TYR HB2 . 34477 1 657 . 1 . 1 56 56 TYR HB3 H 1 3.043 0.002 . . . . . . A 56 TYR HB3 . 34477 1 658 . 1 . 1 56 56 TYR C C 13 176.522 0.000 . . . . . . A 56 TYR C . 34477 1 659 . 1 . 1 56 56 TYR CA C 13 62.359 0.043 . . . . . . A 56 TYR CA . 34477 1 660 . 1 . 1 56 56 TYR CB C 13 39.200 0.018 . . . . . . A 56 TYR CB . 34477 1 661 . 1 . 1 56 56 TYR N N 15 126.105 0.008 . . . . . . A 56 TYR N . 34477 1 662 . 1 . 1 57 57 LYS H H 1 8.489 0.002 . . . . . . A 57 LYS H . 34477 1 663 . 1 . 1 57 57 LYS HA H 1 4.049 0.003 . . . . . . A 57 LYS HA . 34477 1 664 . 1 . 1 57 57 LYS HB2 H 1 1.973 0.003 . . . . . . A 57 LYS HB2 . 34477 1 665 . 1 . 1 57 57 LYS HB3 H 1 1.974 0.001 . . . . . . A 57 LYS HB3 . 34477 1 666 . 1 . 1 57 57 LYS HG2 H 1 1.948 0.000 . . . . . . A 57 LYS HG2 . 34477 1 667 . 1 . 1 57 57 LYS HG3 H 1 1.610 0.000 . . . . . . A 57 LYS HG3 . 34477 1 668 . 1 . 1 57 57 LYS HD2 H 1 1.791 0.000 . . . . . . A 57 LYS HD2 . 34477 1 669 . 1 . 1 57 57 LYS HD3 H 1 1.796 0.000 . . . . . . A 57 LYS HD3 . 34477 1 670 . 1 . 1 57 57 LYS HE2 H 1 2.998 0.000 . . . . . . A 57 LYS HE2 . 34477 1 671 . 1 . 1 57 57 LYS HE3 H 1 2.998 0.000 . . . . . . A 57 LYS HE3 . 34477 1 672 . 1 . 1 57 57 LYS C C 13 180.583 0.000 . . . . . . A 57 LYS C . 34477 1 673 . 1 . 1 57 57 LYS CA C 13 60.466 0.053 . . . . . . A 57 LYS CA . 34477 1 674 . 1 . 1 57 57 LYS CB C 13 32.621 0.039 . . . . . . A 57 LYS CB . 34477 1 675 . 1 . 1 57 57 LYS CG C 13 25.761 0.006 . . . . . . A 57 LYS CG . 34477 1 676 . 1 . 1 57 57 LYS CD C 13 29.714 0.014 . . . . . . A 57 LYS CD . 34477 1 677 . 1 . 1 57 57 LYS CE C 13 42.063 0.061 . . . . . . A 57 LYS CE . 34477 1 678 . 1 . 1 57 57 LYS N N 15 117.620 0.009 . . . . . . A 57 LYS N . 34477 1 679 . 1 . 1 58 58 ALA H H 1 8.396 0.001 . . . . . . A 58 ALA H . 34477 1 680 . 1 . 1 58 58 ALA HA H 1 4.163 0.001 . . . . . . A 58 ALA HA . 34477 1 681 . 1 . 1 58 58 ALA HB1 H 1 1.556 0.001 . . . . . . A 58 ALA HB1 . 34477 1 682 . 1 . 1 58 58 ALA HB2 H 1 1.556 0.001 . . . . . . A 58 ALA HB2 . 34477 1 683 . 1 . 1 58 58 ALA HB3 H 1 1.556 0.001 . . . . . . A 58 ALA HB3 . 34477 1 684 . 1 . 1 58 58 ALA C C 13 180.642 0.000 . . . . . . A 58 ALA C . 34477 1 685 . 1 . 1 58 58 ALA CA C 13 54.833 0.024 . . . . . . A 58 ALA CA . 34477 1 686 . 1 . 1 58 58 ALA CB C 13 17.964 0.024 . . . . . . A 58 ALA CB . 34477 1 687 . 1 . 1 58 58 ALA N N 15 121.655 0.015 . . . . . . A 58 ALA N . 34477 1 688 . 1 . 1 59 59 TYR H H 1 8.073 0.002 . . . . . . A 59 TYR H . 34477 1 689 . 1 . 1 59 59 TYR HA H 1 3.994 0.002 . . . . . . A 59 TYR HA . 34477 1 690 . 1 . 1 59 59 TYR HB2 H 1 2.987 0.000 . . . . . . A 59 TYR HB2 . 34477 1 691 . 1 . 1 59 59 TYR HB3 H 1 2.783 0.001 . . . . . . A 59 TYR HB3 . 34477 1 692 . 1 . 1 59 59 TYR C C 13 178.978 0.000 . . . . . . A 59 TYR C . 34477 1 693 . 1 . 1 59 59 TYR CA C 13 62.507 0.052 . . . . . . A 59 TYR CA . 34477 1 694 . 1 . 1 59 59 TYR CB C 13 37.078 0.050 . . . . . . A 59 TYR CB . 34477 1 695 . 1 . 1 59 59 TYR N N 15 120.852 0.010 . . . . . . A 59 TYR N . 34477 1 696 . 1 . 1 60 60 TYR H H 1 7.359 0.001 . . . . . . A 60 TYR H . 34477 1 697 . 1 . 1 60 60 TYR HA H 1 3.932 0.001 . . . . . . A 60 TYR HA . 34477 1 698 . 1 . 1 60 60 TYR HB2 H 1 3.349 0.001 . . . . . . A 60 TYR HB2 . 34477 1 699 . 1 . 1 60 60 TYR HB3 H 1 2.596 0.003 . . . . . . A 60 TYR HB3 . 34477 1 700 . 1 . 1 60 60 TYR C C 13 177.585 0.000 . . . . . . A 60 TYR C . 34477 1 701 . 1 . 1 60 60 TYR CA C 13 64.039 0.038 . . . . . . A 60 TYR CA . 34477 1 702 . 1 . 1 60 60 TYR CB C 13 37.830 0.017 . . . . . . A 60 TYR CB . 34477 1 703 . 1 . 1 60 60 TYR N N 15 118.649 0.009 . . . . . . A 60 TYR N . 34477 1 704 . 1 . 1 61 61 GLY H H 1 8.148 0.001 . . . . . . A 61 GLY H . 34477 1 705 . 1 . 1 61 61 GLY HA2 H 1 3.852 0.002 . . . . . . A 61 GLY HA2 . 34477 1 706 . 1 . 1 61 61 GLY HA3 H 1 3.980 0.001 . . . . . . A 61 GLY HA3 . 34477 1 707 . 1 . 1 61 61 GLY C C 13 174.902 0.000 . . . . . . A 61 GLY C . 34477 1 708 . 1 . 1 61 61 GLY CA C 13 46.553 0.012 . . . . . . A 61 GLY CA . 34477 1 709 . 1 . 1 61 61 GLY N N 15 108.448 0.009 . . . . . . A 61 GLY N . 34477 1 710 . 1 . 1 62 62 LYS H H 1 7.096 0.002 . . . . . . A 62 LYS H . 34477 1 711 . 1 . 1 62 62 LYS HA H 1 4.255 0.002 . . . . . . A 62 LYS HA . 34477 1 712 . 1 . 1 62 62 LYS HB2 H 1 1.529 0.001 . . . . . . A 62 LYS HB2 . 34477 1 713 . 1 . 1 62 62 LYS HB3 H 1 1.527 0.005 . . . . . . A 62 LYS HB3 . 34477 1 714 . 1 . 1 62 62 LYS HG2 H 1 1.226 0.003 . . . . . . A 62 LYS HG2 . 34477 1 715 . 1 . 1 62 62 LYS HG3 H 1 1.112 0.003 . . . . . . A 62 LYS HG3 . 34477 1 716 . 1 . 1 62 62 LYS HD2 H 1 1.540 0.000 . . . . . . A 62 LYS HD2 . 34477 1 717 . 1 . 1 62 62 LYS HD3 H 1 1.533 0.000 . . . . . . A 62 LYS HD3 . 34477 1 718 . 1 . 1 62 62 LYS HE2 H 1 2.872 0.003 . . . . . . A 62 LYS HE2 . 34477 1 719 . 1 . 1 62 62 LYS HE3 H 1 2.933 0.000 . . . . . . A 62 LYS HE3 . 34477 1 720 . 1 . 1 62 62 LYS C C 13 176.305 0.000 . . . . . . A 62 LYS C . 34477 1 721 . 1 . 1 62 62 LYS CA C 13 56.395 0.038 . . . . . . A 62 LYS CA . 34477 1 722 . 1 . 1 62 62 LYS CB C 13 33.312 0.036 . . . . . . A 62 LYS CB . 34477 1 723 . 1 . 1 62 62 LYS CG C 13 24.659 0.032 . . . . . . A 62 LYS CG . 34477 1 724 . 1 . 1 62 62 LYS CD C 13 28.795 0.014 . . . . . . A 62 LYS CD . 34477 1 725 . 1 . 1 62 62 LYS CE C 13 42.041 0.023 . . . . . . A 62 LYS CE . 34477 1 726 . 1 . 1 62 62 LYS N N 15 117.983 0.016 . . . . . . A 62 LYS N . 34477 1 727 . 1 . 1 63 63 HIS H H 1 7.674 0.002 . . . . . . A 63 HIS H . 34477 1 728 . 1 . 1 63 63 HIS HA H 1 4.662 0.000 . . . . . . A 63 HIS HA . 34477 1 729 . 1 . 1 63 63 HIS HB2 H 1 2.829 0.001 . . . . . . A 63 HIS HB2 . 34477 1 730 . 1 . 1 63 63 HIS HB3 H 1 2.306 0.002 . . . . . . A 63 HIS HB3 . 34477 1 731 . 1 . 1 63 63 HIS C C 13 174.834 0.000 . . . . . . A 63 HIS C . 34477 1 732 . 1 . 1 63 63 HIS CA C 13 54.521 0.070 . . . . . . A 63 HIS CA . 34477 1 733 . 1 . 1 63 63 HIS CB C 13 26.781 0.040 . . . . . . A 63 HIS CB . 34477 1 734 . 1 . 1 63 63 HIS N N 15 119.724 0.011 . . . . . . A 63 HIS N . 34477 1 735 . 1 . 1 64 64 SER H H 1 7.866 0.004 . . . . . . A 64 SER H . 34477 1 736 . 1 . 1 64 64 SER HA H 1 4.447 0.001 . . . . . . A 64 SER HA . 34477 1 737 . 1 . 1 64 64 SER HB2 H 1 4.005 0.000 . . . . . . A 64 SER HB2 . 34477 1 738 . 1 . 1 64 64 SER HB3 H 1 3.893 0.002 . . . . . . A 64 SER HB3 . 34477 1 739 . 1 . 1 64 64 SER C C 13 175.582 0.000 . . . . . . A 64 SER C . 34477 1 740 . 1 . 1 64 64 SER CA C 13 60.475 0.021 . . . . . . A 64 SER CA . 34477 1 741 . 1 . 1 64 64 SER CB C 13 63.287 0.052 . . . . . . A 64 SER CB . 34477 1 742 . 1 . 1 64 64 SER N N 15 115.214 0.007 . . . . . . A 64 SER N . 34477 1 743 . 1 . 1 65 65 GLY H H 1 8.896 0.001 . . . . . . A 65 GLY H . 34477 1 744 . 1 . 1 65 65 GLY HA2 H 1 3.859 0.003 . . . . . . A 65 GLY HA2 . 34477 1 745 . 1 . 1 65 65 GLY HA3 H 1 4.179 0.001 . . . . . . A 65 GLY HA3 . 34477 1 746 . 1 . 1 65 65 GLY C C 13 174.415 0.000 . . . . . . A 65 GLY C . 34477 1 747 . 1 . 1 65 65 GLY CA C 13 45.102 0.037 . . . . . . A 65 GLY CA . 34477 1 748 . 1 . 1 65 65 GLY N N 15 110.439 0.028 . . . . . . A 65 GLY N . 34477 1 749 . 1 . 1 66 66 GLU H H 1 7.793 0.001 . . . . . . A 66 GLU H . 34477 1 750 . 1 . 1 66 66 GLU HA H 1 4.684 0.002 . . . . . . A 66 GLU HA . 34477 1 751 . 1 . 1 66 66 GLU HB2 H 1 2.222 0.002 . . . . . . A 66 GLU HB2 . 34477 1 752 . 1 . 1 66 66 GLU HB3 H 1 2.475 0.000 . . . . . . A 66 GLU HB3 . 34477 1 753 . 1 . 1 66 66 GLU HG2 H 1 2.371 0.002 . . . . . . A 66 GLU HG2 . 34477 1 754 . 1 . 1 66 66 GLU HG3 H 1 2.298 0.004 . . . . . . A 66 GLU HG3 . 34477 1 755 . 1 . 1 66 66 GLU C C 13 175.515 0.000 . . . . . . A 66 GLU C . 34477 1 756 . 1 . 1 66 66 GLU CA C 13 55.277 0.037 . . . . . . A 66 GLU CA . 34477 1 757 . 1 . 1 66 66 GLU CB C 13 31.933 0.022 . . . . . . A 66 GLU CB . 34477 1 758 . 1 . 1 66 66 GLU CG C 13 36.838 0.002 . . . . . . A 66 GLU CG . 34477 1 759 . 1 . 1 66 66 GLU N N 15 120.435 0.008 . . . . . . A 66 GLU N . 34477 1 760 . 1 . 1 67 67 THR H H 1 8.711 0.004 . . . . . . A 67 THR H . 34477 1 761 . 1 . 1 67 67 THR HA H 1 4.159 0.002 . . . . . . A 67 THR HA . 34477 1 762 . 1 . 1 67 67 THR HB H 1 3.910 0.003 . . . . . . A 67 THR HB . 34477 1 763 . 1 . 1 67 67 THR HG21 H 1 1.028 0.001 . . . . . . A 67 THR HG21 . 34477 1 764 . 1 . 1 67 67 THR HG22 H 1 1.028 0.001 . . . . . . A 67 THR HG22 . 34477 1 765 . 1 . 1 67 67 THR HG23 H 1 1.028 0.001 . . . . . . A 67 THR HG23 . 34477 1 766 . 1 . 1 67 67 THR C C 13 172.887 0.000 . . . . . . A 67 THR C . 34477 1 767 . 1 . 1 67 67 THR CA C 13 62.602 0.086 . . . . . . A 67 THR CA . 34477 1 768 . 1 . 1 67 67 THR CB C 13 70.126 0.083 . . . . . . A 67 THR CB . 34477 1 769 . 1 . 1 67 67 THR CG2 C 13 21.543 0.026 . . . . . . A 67 THR CG2 . 34477 1 770 . 1 . 1 67 67 THR N N 15 117.794 0.003 . . . . . . A 67 THR N . 34477 1 771 . 1 . 1 68 68 GLN H H 1 8.439 0.002 . . . . . . A 68 GLN H . 34477 1 772 . 1 . 1 68 68 GLN HA H 1 2.934 0.002 . . . . . . A 68 GLN HA . 34477 1 773 . 1 . 1 68 68 GLN HB2 H 1 1.288 0.002 . . . . . . A 68 GLN HB2 . 34477 1 774 . 1 . 1 68 68 GLN HB3 H 1 1.291 0.000 . . . . . . A 68 GLN HB3 . 34477 1 775 . 1 . 1 68 68 GLN HG2 H 1 1.992 0.004 . . . . . . A 68 GLN HG2 . 34477 1 776 . 1 . 1 68 68 GLN HG3 H 1 1.833 0.007 . . . . . . A 68 GLN HG3 . 34477 1 777 . 1 . 1 68 68 GLN HE21 H 1 8.437 0.001 . . . . . . A 68 GLN HE21 . 34477 1 778 . 1 . 1 68 68 GLN HE22 H 1 6.881 0.003 . . . . . . A 68 GLN HE22 . 34477 1 779 . 1 . 1 68 68 GLN C C 13 175.806 0.000 . . . . . . A 68 GLN C . 34477 1 780 . 1 . 1 68 68 GLN CA C 13 55.328 0.047 . . . . . . A 68 GLN CA . 34477 1 781 . 1 . 1 68 68 GLN CB C 13 28.135 0.039 . . . . . . A 68 GLN CB . 34477 1 782 . 1 . 1 68 68 GLN CG C 13 33.284 0.102 . . . . . . A 68 GLN CG . 34477 1 783 . 1 . 1 68 68 GLN N N 15 129.704 0.009 . . . . . . A 68 GLN N . 34477 1 784 . 1 . 1 68 68 GLN NE2 N 15 110.855 0.238 . . . . . . A 68 GLN NE2 . 34477 1 785 . 1 . 1 69 69 THR H H 1 8.233 0.003 . . . . . . A 69 THR H . 34477 1 786 . 1 . 1 69 69 THR HA H 1 4.132 0.103 . . . . . . A 69 THR HA . 34477 1 787 . 1 . 1 69 69 THR HB H 1 4.063 0.096 . . . . . . A 69 THR HB . 34477 1 788 . 1 . 1 69 69 THR HG21 H 1 1.235 0.000 . . . . . . A 69 THR HG21 . 34477 1 789 . 1 . 1 69 69 THR HG22 H 1 1.235 0.000 . . . . . . A 69 THR HG22 . 34477 1 790 . 1 . 1 69 69 THR HG23 H 1 1.235 0.000 . . . . . . A 69 THR HG23 . 34477 1 791 . 1 . 1 69 69 THR C C 13 174.206 0.000 . . . . . . A 69 THR C . 34477 1 792 . 1 . 1 69 69 THR CA C 13 64.389 0.045 . . . . . . A 69 THR CA . 34477 1 793 . 1 . 1 69 69 THR CB C 13 69.016 0.068 . . . . . . A 69 THR CB . 34477 1 794 . 1 . 1 69 69 THR CG2 C 13 21.760 0.000 . . . . . . A 69 THR CG2 . 34477 1 795 . 1 . 1 69 69 THR N N 15 120.433 0.022 . . . . . . A 69 THR N . 34477 1 796 . 1 . 1 70 70 VAL H H 1 7.723 0.001 . . . . . . A 70 VAL H . 34477 1 797 . 1 . 1 70 70 VAL HA H 1 4.127 0.004 . . . . . . A 70 VAL HA . 34477 1 798 . 1 . 1 70 70 VAL HB H 1 1.777 0.002 . . . . . . A 70 VAL HB . 34477 1 799 . 1 . 1 70 70 VAL HG11 H 1 0.659 0.001 . . . . . . A 70 VAL HG11 . 34477 1 800 . 1 . 1 70 70 VAL HG12 H 1 0.659 0.001 . . . . . . A 70 VAL HG12 . 34477 1 801 . 1 . 1 70 70 VAL HG13 H 1 0.659 0.001 . . . . . . A 70 VAL HG13 . 34477 1 802 . 1 . 1 70 70 VAL HG21 H 1 0.550 0.000 . . . . . . A 70 VAL HG21 . 34477 1 803 . 1 . 1 70 70 VAL HG22 H 1 0.550 0.000 . . . . . . A 70 VAL HG22 . 34477 1 804 . 1 . 1 70 70 VAL HG23 H 1 0.550 0.000 . . . . . . A 70 VAL HG23 . 34477 1 805 . 1 . 1 70 70 VAL C C 13 174.125 0.000 . . . . . . A 70 VAL C . 34477 1 806 . 1 . 1 70 70 VAL CA C 13 61.665 0.051 . . . . . . A 70 VAL CA . 34477 1 807 . 1 . 1 70 70 VAL CB C 13 31.696 0.020 . . . . . . A 70 VAL CB . 34477 1 808 . 1 . 1 70 70 VAL CG1 C 13 21.722 0.018 . . . . . . A 70 VAL CG1 . 34477 1 809 . 1 . 1 70 70 VAL CG2 C 13 20.489 0.006 . . . . . . A 70 VAL CG2 . 34477 1 810 . 1 . 1 70 70 VAL N N 15 122.670 0.008 . . . . . . A 70 VAL N . 34477 1 811 . 1 . 1 71 71 ALA H H 1 8.300 0.001 . . . . . . A 71 ALA H . 34477 1 812 . 1 . 1 71 71 ALA HA H 1 4.111 0.002 . . . . . . A 71 ALA HA . 34477 1 813 . 1 . 1 71 71 ALA HB1 H 1 1.424 0.001 . . . . . . A 71 ALA HB1 . 34477 1 814 . 1 . 1 71 71 ALA HB2 H 1 1.424 0.001 . . . . . . A 71 ALA HB2 . 34477 1 815 . 1 . 1 71 71 ALA HB3 H 1 1.424 0.001 . . . . . . A 71 ALA HB3 . 34477 1 816 . 1 . 1 71 71 ALA C C 13 176.203 0.000 . . . . . . A 71 ALA C . 34477 1 817 . 1 . 1 71 71 ALA CA C 13 52.126 0.053 . . . . . . A 71 ALA CA . 34477 1 818 . 1 . 1 71 71 ALA CB C 13 19.649 0.043 . . . . . . A 71 ALA CB . 34477 1 819 . 1 . 1 71 71 ALA N N 15 129.212 0.017 . . . . . . A 71 ALA N . 34477 1 820 . 1 . 1 72 72 ASN H H 1 8.274 0.001 . . . . . . A 72 ASN H . 34477 1 821 . 1 . 1 72 72 ASN HA H 1 4.150 0.004 . . . . . . A 72 ASN HA . 34477 1 822 . 1 . 1 72 72 ASN HB2 H 1 2.643 0.004 . . . . . . A 72 ASN HB2 . 34477 1 823 . 1 . 1 72 72 ASN HB3 H 1 2.755 0.000 . . . . . . A 72 ASN HB3 . 34477 1 824 . 1 . 1 72 72 ASN HD21 H 1 7.466 0.001 . . . . . . A 72 ASN HD21 . 34477 1 825 . 1 . 1 72 72 ASN HD22 H 1 6.962 0.001 . . . . . . A 72 ASN HD22 . 34477 1 826 . 1 . 1 72 72 ASN C C 13 181.086 0.000 . . . . . . A 72 ASN C . 34477 1 827 . 1 . 1 72 72 ASN CA C 13 57.109 0.035 . . . . . . A 72 ASN CA . 34477 1 828 . 1 . 1 72 72 ASN CB C 13 38.935 0.029 . . . . . . A 72 ASN CB . 34477 1 829 . 1 . 1 72 72 ASN N N 15 122.691 0.008 . . . . . . A 72 ASN N . 34477 1 830 . 1 . 1 72 72 ASN ND2 N 15 111.165 0.240 . . . . . . A 72 ASN ND2 . 34477 1 stop_ save_