data_16528 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16528 _Entry.Title ; NMR solution structures of octanoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-29 _Entry.Accession_date 2009-09-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Eliza Ploskon . . . 16528 2 Christopher Arthur . . . 16528 3 Matthew Crump . P. . 16528 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16528 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'acyl carrier protein' . 16528 'fatty acid synthase' . 16528 'intermediate binding' . 16528 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16528 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 261 16528 '15N chemical shifts' 82 16528 '1H chemical shifts' 603 16528 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 . . 2012-10-05 2009-09-29 update BMRB 'update the assembly, add ligand, etc.' 16528 1 . . 2010-03-01 2009-09-29 original author 'original release' 16528 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16524 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SXH' 16528 BMRB 16525 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SYO' 16528 BMRB 16526 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SHO' 16528 BMRB 16527 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SOD' 16528 PDB 2koo 'ACP with other bound intermediate' 16528 PDB 2kop 'ACP with other bound intermediate' 16528 PDB 2koq 'ACP with other bound intermediate' 16528 PDB 2kor 'ACP with other bound intermediate' 16528 PDB 2KOS 'BMRB Entry Tracking System' 16528 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16528 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20659690 _Citation.Full_citation . _Citation.Title 'Recognition of intermediate functionality by acyl carrier protein over a complete cycle of fatty acid biosynthesis' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 776 _Citation.Page_last 785 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eliza Ploskon . . . 16528 1 2 Christopher Arthur . J. . 16528 1 3 Amelia Kanari . . . 16528 1 4 Pakorn Wattana-amorn . . . 16528 1 5 Christopher Williams . . . 16528 1 6 John Crosby . . . 16528 1 7 Thomas Simpson . J. . 16528 1 8 Christine Willis . L. . 16528 1 9 Matthew Crump . P. . 16528 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16528 _Assembly.ID 1 _Assembly.Name 'Modified Fatty Acid Synthase Acyl Carrier Protein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 'ACP with covalently bound octanoyl phosphopantetheine group - fatty acid biosynthesis intermediate.' _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 ACP 1 $ACP A . yes native no no . . . 16528 1 2 'octanoyl phosphopantetheine' 2 $entity_SXO B . yes native no no . . . 16528 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 SER 40 40 OG . 2 . 2 SXO 1 1 P24 . . . . . . . . . . 16528 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 1 1 1 SER 40 40 HG . 40 SER HG 16528 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transport of intermediate in fatty acid biosynthesis' 16528 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ACP _Entity.Sf_category entity _Entity.Sf_framecode ACP _Entity.Entry_ID 16528 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ACP _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 ; AATQEEIVAGLAEIVNEIAG IPVEDVKLDKSFTDDLDVDS LSMVEVVVAAEERFDVKIPD DDVKNLKTVGDATKYILDHQ A ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8793.860 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16524 . ACP . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 2 no BMRB 16525 . ACP . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 3 no BMRB 16526 . ACP . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 4 no BMRB 16527 . ACP . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 5 no PDB 2CNR . "Structural Studies On The Interaction Of Scfas Acp With Acps" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 6 no PDB 2KOO . "Nmr Solution Structures Of Hexanoyl-Acp From The Streptomyces Coelicolor Fatty Acid Synthase" . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 7 no PDB 2KOP . "Nmr Solution Structures Of 3-Oxooctanyl-Acp From Streptomyces Coelicolor Fatty Acid Synthase" . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 8 no PDB 2KOQ . "Nmr Solution Structures Of 3-Hydroxyoctanoyl-Acp From Streptomyces Coelicolor Fatty Acid Synthase" . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 9 no PDB 2KOR . "Nmr Solution Structures Of 2-Octenoyl-Acp From Streptomyces Coelicolor Fatty Acid Synthase" . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 10 no PDB 2KOS . "Nmr Solution Structures Of Octanoyl-Acp From Streptomyces Coelicolor Fatty Acid Synthase" . . . . . 100.00 81 100.00 100.00 6.06e-47 . . . . 16528 1 11 no EMBL CAA60201 . "acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 12 no EMBL CAB62721 . "acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 13 no GB AIJ16063 . "hypothetical protein SLIV_25755 [Streptomyces lividans TK24]" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 14 no GB AKN69294 . "acyl carrier protein [Streptomyces sp. PBH53]" . . . . . 100.00 82 97.53 100.00 6.19e-46 . . . . 16528 1 15 no GB EFD69505 . "acyl carrier protein [Streptomyces lividans TK24]" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 16 no GB EOY47436 . "Acyl carrier protein [Streptomyces lividans 1326]" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 17 no GB KKD12355 . "acyl carrier protein [Streptomyces sp. WM6391]" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 18 no REF NP_626635 . "acyl carrier protein [Streptomyces coelicolor A3(2)]" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 19 no REF WP_003976417 . "MULTISPECIES: acyl carrier protein [Streptomyces]" . . . . . 100.00 82 100.00 100.00 5.35e-47 . . . . 16528 1 20 no REF WP_018530896 . "acyl carrier protein [Streptomyces sp. HmicA12]" . . . . . 100.00 82 97.53 98.77 5.14e-46 . . . . 16528 1 21 no REF WP_030777934 . "acyl carrier protein [Streptomyces sp. NRRL S-920]" . . . . . 98.77 82 97.50 100.00 2.84e-45 . . . . 16528 1 22 no REF WP_052842858 . "acyl carrier protein [Streptomyces aureofaciens]" . . . . . 100.00 82 97.53 100.00 6.19e-46 . . . . 16528 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 16528 1 2 . ALA . 16528 1 3 . THR . 16528 1 4 . GLN . 16528 1 5 . GLU . 16528 1 6 . GLU . 16528 1 7 . ILE . 16528 1 8 . VAL . 16528 1 9 . ALA . 16528 1 10 . GLY . 16528 1 11 . LEU . 16528 1 12 . ALA . 16528 1 13 . GLU . 16528 1 14 . ILE . 16528 1 15 . VAL . 16528 1 16 . ASN . 16528 1 17 . GLU . 16528 1 18 . ILE . 16528 1 19 . ALA . 16528 1 20 . GLY . 16528 1 21 . ILE . 16528 1 22 . PRO . 16528 1 23 . VAL . 16528 1 24 . GLU . 16528 1 25 . ASP . 16528 1 26 . VAL . 16528 1 27 . LYS . 16528 1 28 . LEU . 16528 1 29 . ASP . 16528 1 30 . LYS . 16528 1 31 . SER . 16528 1 32 . PHE . 16528 1 33 . THR . 16528 1 34 . ASP . 16528 1 35 . ASP . 16528 1 36 . LEU . 16528 1 37 . ASP . 16528 1 38 . VAL . 16528 1 39 . ASP . 16528 1 40 . SER . 16528 1 41 . LEU . 16528 1 42 . SER . 16528 1 43 . MET . 16528 1 44 . VAL . 16528 1 45 . GLU . 16528 1 46 . VAL . 16528 1 47 . VAL . 16528 1 48 . VAL . 16528 1 49 . ALA . 16528 1 50 . ALA . 16528 1 51 . GLU . 16528 1 52 . GLU . 16528 1 53 . ARG . 16528 1 54 . PHE . 16528 1 55 . ASP . 16528 1 56 . VAL . 16528 1 57 . LYS . 16528 1 58 . ILE . 16528 1 59 . PRO . 16528 1 60 . ASP . 16528 1 61 . ASP . 16528 1 62 . ASP . 16528 1 63 . VAL . 16528 1 64 . LYS . 16528 1 65 . ASN . 16528 1 66 . LEU . 16528 1 67 . LYS . 16528 1 68 . THR . 16528 1 69 . VAL . 16528 1 70 . GLY . 16528 1 71 . ASP . 16528 1 72 . ALA . 16528 1 73 . THR . 16528 1 74 . LYS . 16528 1 75 . TYR . 16528 1 76 . ILE . 16528 1 77 . LEU . 16528 1 78 . ASP . 16528 1 79 . HIS . 16528 1 80 . GLN . 16528 1 81 . ALA . 16528 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 . ALA 1 1 16528 1 . ALA 2 2 16528 1 . THR 3 3 16528 1 . GLN 4 4 16528 1 . GLU 5 5 16528 1 . GLU 6 6 16528 1 . ILE 7 7 16528 1 . VAL 8 8 16528 1 . ALA 9 9 16528 1 . GLY 10 10 16528 1 . LEU 11 11 16528 1 . ALA 12 12 16528 1 . GLU 13 13 16528 1 . ILE 14 14 16528 1 . VAL 15 15 16528 1 . ASN 16 16 16528 1 . GLU 17 17 16528 1 . ILE 18 18 16528 1 . ALA 19 19 16528 1 . GLY 20 20 16528 1 . ILE 21 21 16528 1 . PRO 22 22 16528 1 . VAL 23 23 16528 1 . GLU 24 24 16528 1 . ASP 25 25 16528 1 . VAL 26 26 16528 1 . LYS 27 27 16528 1 . LEU 28 28 16528 1 . ASP 29 29 16528 1 . LYS 30 30 16528 1 . SER 31 31 16528 1 . PHE 32 32 16528 1 . THR 33 33 16528 1 . ASP 34 34 16528 1 . ASP 35 35 16528 1 . LEU 36 36 16528 1 . ASP 37 37 16528 1 . VAL 38 38 16528 1 . ASP 39 39 16528 1 . SER 40 40 16528 1 . LEU 41 41 16528 1 . SER 42 42 16528 1 . MET 43 43 16528 1 . VAL 44 44 16528 1 . GLU 45 45 16528 1 . VAL 46 46 16528 1 . VAL 47 47 16528 1 . VAL 48 48 16528 1 . ALA 49 49 16528 1 . ALA 50 50 16528 1 . GLU 51 51 16528 1 . GLU 52 52 16528 1 . ARG 53 53 16528 1 . PHE 54 54 16528 1 . ASP 55 55 16528 1 . VAL 56 56 16528 1 . LYS 57 57 16528 1 . ILE 58 58 16528 1 . PRO 59 59 16528 1 . ASP 60 60 16528 1 . ASP 61 61 16528 1 . ASP 62 62 16528 1 . VAL 63 63 16528 1 . LYS 64 64 16528 1 . ASN 65 65 16528 1 . LEU 66 66 16528 1 . LYS 67 67 16528 1 . THR 68 68 16528 1 . VAL 69 69 16528 1 . GLY 70 70 16528 1 . ASP 71 71 16528 1 . ALA 72 72 16528 1 . THR 73 73 16528 1 . LYS 74 74 16528 1 . TYR 75 75 16528 1 . ILE 76 76 16528 1 . LEU 77 77 16528 1 . ASP 78 78 16528 1 . HIS 79 79 16528 1 . GLN 80 80 16528 1 . ALA 81 81 16528 1 stop_ save_ save_entity_SXO _Entity.Sf_category entity _Entity.Sf_framecode entity_SXO _Entity.Entry_ID 16528 _Entity.ID 2 _Entity.BMRB_code SXO _Entity.Name 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID SXO _Entity.Nonpolymer_comp_label $chem_comp_SXO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 484.544 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' BMRB 16528 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' BMRB 16528 2 SXO 'Three letter code' 16528 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SXO $chem_comp_SXO 16528 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 SXO C1 16528 2 2 1 SXO C2 16528 2 3 1 SXO C28 16528 2 4 1 SXO C29 16528 2 5 1 SXO C3 16528 2 6 1 SXO C30 16528 2 7 1 SXO C31 16528 2 8 1 SXO C32 16528 2 9 1 SXO C34 16528 2 10 1 SXO C37 16528 2 11 1 SXO C38 16528 2 12 1 SXO C39 16528 2 13 1 SXO C4 16528 2 14 1 SXO C42 16528 2 15 1 SXO C43 16528 2 16 1 SXO C5 16528 2 17 1 SXO C6 16528 2 18 1 SXO C7 16528 2 19 1 SXO C8 16528 2 20 1 SXO H2 16528 2 21 1 SXO H28 16528 2 22 1 SXO H28A 16528 2 23 1 SXO H2A 16528 2 24 1 SXO H3 16528 2 25 1 SXO H30 16528 2 26 1 SXO H30A 16528 2 27 1 SXO H30B 16528 2 28 1 SXO H31 16528 2 29 1 SXO H31A 16528 2 30 1 SXO H31B 16528 2 31 1 SXO H32 16528 2 32 1 SXO H37 16528 2 33 1 SXO H37A 16528 2 34 1 SXO H38 16528 2 35 1 SXO H38A 16528 2 36 1 SXO H3A 16528 2 37 1 SXO H4 16528 2 38 1 SXO H42 16528 2 39 1 SXO H42A 16528 2 40 1 SXO H43 16528 2 41 1 SXO H43A 16528 2 42 1 SXO H4A 16528 2 43 1 SXO H5 16528 2 44 1 SXO H5A 16528 2 45 1 SXO H6 16528 2 46 1 SXO H6A 16528 2 47 1 SXO H7 16528 2 48 1 SXO H7A 16528 2 49 1 SXO H8 16528 2 50 1 SXO H8A 16528 2 51 1 SXO H8B 16528 2 52 1 SXO HN36 16528 2 53 1 SXO HN41 16528 2 54 1 SXO HO25 16528 2 55 1 SXO HO26 16528 2 56 1 SXO HO33 16528 2 57 1 SXO N36 16528 2 58 1 SXO N41 16528 2 59 1 SXO O1 16528 2 60 1 SXO O23 16528 2 61 1 SXO O25 16528 2 62 1 SXO O26 16528 2 63 1 SXO O27 16528 2 64 1 SXO O33 16528 2 65 1 SXO O35 16528 2 66 1 SXO O40 16528 2 67 1 SXO P24 16528 2 68 1 SXO S1 16528 2 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 16528 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ACP . 1902 organism . 'Streptomyces coelicolor' 'Streptomyces coelicolor' . . Bacteria . Streptomyces coelicolor . . . . . . . . . . . . . . . . . . . . . 16528 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 16528 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ACP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . Sc-apoFAS-pET21 . . . . . . 16528 1 2 2 $entity_SXO . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16528 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SXO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SXO _Chem_comp.Entry_ID 16528 _Chem_comp.ID SXO _Chem_comp.Provenance PDB _Chem_comp.Name 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SXO _Chem_comp.PDB_code SXO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SXO _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 31 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H37 N2 O8 P S' _Chem_comp.Formula_weight 484.544 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2KGC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16528 SXO CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16528 SXO CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 16528 SXO CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O SMILES CACTVS 3.341 16528 SXO InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1 InChI InChI 1.03 16528 SXO JIQRMRIKUIPMRV-QGZVFWFLSA-N InChIKey InChI 1.03 16528 SXO O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC SMILES ACDLabs 10.04 16528 SXO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] octanethioate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16528 SXO 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' 'SYSTEMATIC NAME' ACDLabs 10.04 16528 SXO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 7.526 . -11.031 . 3.125 . 8.824 2.154 -1.266 1 . 16528 SXO P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 7.752 . -12.570 . 2.951 . 7.486 2.591 -0.485 2 . 16528 SXO O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 8.905 . -12.998 . 3.893 . 7.741 3.985 0.278 3 . 16528 SXO O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 7.862 . -12.878 . 1.438 . 6.380 2.754 -1.455 4 . 16528 SXO O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 6.423 . -13.217 . 3.470 . 7.095 1.455 0.587 5 . 16528 SXO C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 6.012 . -12.956 . 4.850 . 6.708 0.132 0.213 6 . 16528 SXO C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 4.637 . -13.569 . 5.134 . 6.406 -0.686 1.471 7 . 16528 SXO C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 4.179 . -13.011 . 6.469 . 7.657 -0.750 2.350 8 . 16528 SXO C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 3.653 . -13.157 . 4.040 . 5.269 -0.022 2.251 9 . 16528 SXO C32 C32 C32 C32 . C . . S 0 . . . 1 no no . . . . 4.734 . -15.131 . 5.190 . 5.991 -2.103 1.071 10 . 16528 SXO O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 5.370 . -15.634 . 4.012 . 7.096 -2.766 0.453 11 . 16528 SXO C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 3.343 . -15.764 . 5.281 . 4.840 -2.034 0.100 12 . 16528 SXO O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 2.835 . -16.291 . 4.287 . 5.023 -2.271 -1.075 13 . 16528 SXO N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 2.738 . -15.729 . 6.459 . 3.608 -1.709 0.538 14 . 16528 SXO C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 1.416 . -16.296 . 6.695 . 2.470 -1.747 -0.383 15 . 16528 SXO C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 0.756 . -15.707 . 7.931 . 1.197 -1.337 0.361 16 . 16528 SXO C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . -0.657 . -15.222 . 7.668 . 0.026 -1.377 -0.586 17 . 16528 SXO O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . -1.579 . -15.456 . 8.452 . 0.193 -1.701 -1.743 18 . 16528 SXO N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . -0.794 . -14.535 . 6.544 . -1.206 -1.052 -0.148 19 . 16528 SXO C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . -2.048 . -13.965 . 6.073 . -2.345 -1.090 -1.070 20 . 16528 SXO C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . -1.804 . -12.662 . 5.334 . -3.617 -0.680 -0.325 21 . 16528 SXO S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -0.670 . -12.916 . 4.051 . -5.024 -0.728 -1.463 22 . 16528 SXO C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -0.334 . -11.248 . 3.684 . -6.279 -0.241 -0.406 23 . 16528 SXO O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -0.907 . -10.293 . 4.211 . -6.030 0.013 0.755 24 . 16528 SXO C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 0.779 . -11.049 . 2.666 . -7.692 -0.126 -0.915 25 . 16528 SXO C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 0.385 . -10.182 . 1.474 . -8.610 0.323 0.223 26 . 16528 SXO C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 0.205 . -8.724 . 1.863 . -10.045 0.439 -0.295 27 . 16528 SXO C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 0.078 . -7.835 . 0.635 . -10.964 0.888 0.844 28 . 16528 SXO C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -0.056 . -6.371 . 1.023 . -12.399 1.004 0.326 29 . 16528 SXO C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -1.414 . -6.068 . 1.639 . -13.317 1.454 1.464 30 . 16528 SXO C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -2.505 . -6.148 . 0.595 . -14.752 1.570 0.947 31 . 16528 SXO H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 5.951 . -11.868 . 5.001 . 5.817 0.177 -0.412 32 . 16528 SXO H28A H28A H28A H28A . H . . N 0 . . . 0 no no . . . . 6.750 . -13.400 . 5.534 . 7.518 -0.341 -0.342 33 . 16528 SXO H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 4.068 . -13.833 . 7.192 . 7.472 -1.409 3.198 34 . 16528 SXO H30A H30A H30A H30A . H . . N 0 . . . 0 no no . . . . 3.212 . -12.503 . 6.341 . 8.493 -1.135 1.765 35 . 16528 SXO H30B H30B H30B H30B . H . . N 0 . . . 0 no no . . . . 4.925 . -12.293 . 6.841 . 7.898 0.249 2.712 36 . 16528 SXO H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 2.646 . -13.058 . 4.471 . 4.969 -0.668 3.076 37 . 16528 SXO H31A H31A H31A H31A . H . . N 0 . . . 0 no no . . . . 3.965 . -12.193 . 3.611 . 5.609 0.936 2.644 38 . 16528 SXO H31B H31B H31B H31B . H . . N 0 . . . 0 no no . . . . 3.641 . -13.923 . 3.251 . 4.419 0.138 1.587 39 . 16528 SXO H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 5.321 . -15.390 . 6.083 . 5.685 -2.656 1.959 40 . 16528 SXO HO33 HO33 HO33 HO33 . H . . N 0 . . . 0 no no . . . . 4.723 . -15.746 . 3.325 . 7.422 -2.328 -0.345 41 . 16528 SXO HN36 HN36 HN36 HN36 . H . . N 0 . . . 0 no no . . . . 3.211 . -15.292 . 7.224 . 3.475 -1.450 1.463 42 . 16528 SXO H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 0.781 . -16.083 . 5.822 . 2.646 -1.057 -1.208 43 . 16528 SXO H37A H37A H37A H37A . H . . N 0 . . . 0 no no . . . . 1.532 . -17.378 . 6.854 . 2.352 -2.758 -0.774 44 . 16528 SXO H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 1.353 . -14.838 . 8.246 . 1.020 -2.028 1.186 45 . 16528 SXO H38A H38A H38A H38A . H . . N 0 . . . 0 no no . . . . 0.717 . -16.485 . 8.707 . 1.315 -0.327 0.752 46 . 16528 SXO HN41 HN41 HN41 HN41 . H . . N 0 . . . 0 no no . . . . 0.020 . -14.398 . 5.980 . -1.340 -0.793 0.777 47 . 16528 SXO H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -2.533 . -14.679 . 5.391 . -2.168 -0.400 -1.895 48 . 16528 SXO H42A H42A H42A H42A . H . . N 0 . . . 0 no no . . . . -2.692 . -13.763 . 6.941 . -2.462 -2.101 -1.460 49 . 16528 SXO H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -1.397 . -11.918 . 6.035 . -3.794 -1.370 0.500 50 . 16528 SXO H43A H43A H43A H43A . H . . N 0 . . . 0 no no . . . . -2.753 . -12.298 . 4.914 . -3.500 0.331 0.065 51 . 16528 SXO H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 1.622 . -10.561 . 3.176 . -7.729 0.605 -1.723 52 . 16528 SXO H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 1.031 . -12.043 . 2.269 . -8.023 -1.096 -1.288 53 . 16528 SXO H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -0.576 . -10.552 . 1.087 . -8.573 -0.409 1.030 54 . 16528 SXO H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 1.178 . -10.247 . 0.715 . -8.279 1.292 0.596 55 . 16528 SXO H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -0.709 . -8.628 . 2.468 . -10.083 1.171 -1.102 56 . 16528 SXO H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 1.089 . -8.405 . 2.434 . -10.377 -0.530 -0.668 57 . 16528 SXO H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.825 . -8.132 . 0.082 . -10.926 0.157 1.651 58 . 16528 SXO H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 0.977 . -7.957 . 0.013 . -10.632 1.857 1.216 59 . 16528 SXO H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 0.726 . -6.129 . 1.758 . -12.436 1.736 -0.481 60 . 16528 SXO H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 0.048 . -5.765 . 0.111 . -12.730 0.035 -0.047 61 . 16528 SXO H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.621 . -6.802 . 2.432 . -13.280 0.722 2.272 62 . 16528 SXO H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . -1.395 . -5.049 . 2.054 . -12.986 2.423 1.837 63 . 16528 SXO H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -2.445 . -5.270 . -0.066 . -14.789 2.301 0.140 64 . 16528 SXO H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -3.487 . -6.167 . 1.091 . -15.083 0.600 0.574 65 . 16528 SXO H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . -2.377 . -7.064 . 0.000 . -15.406 1.890 1.758 66 . 16528 SXO HO25 HO25 HO25 HO25 . H . . N 0 . . . 0 no no . . . . 7.480 . -10.820 . 4.050 . 9.592 2.028 -0.691 67 . 16528 SXO HO26 HO26 HO26 HO26 . H . . N 0 . . . 0 no no . . . . 9.708 . -13.086 . 3.392 . 7.981 4.716 -0.308 68 . 16528 SXO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P24 O25 no N 1 . 16528 SXO 2 . SING O25 HO25 no N 2 . 16528 SXO 3 . DOUB O23 P24 no N 3 . 16528 SXO 4 . SING P24 O27 no N 4 . 16528 SXO 5 . SING P24 O26 no N 5 . 16528 SXO 6 . SING O26 HO26 no N 6 . 16528 SXO 7 . SING O27 C28 no N 7 . 16528 SXO 8 . SING C28 H28A no N 8 . 16528 SXO 9 . SING C28 C29 no N 9 . 16528 SXO 10 . SING C28 H28 no N 10 . 16528 SXO 11 . SING C31 C29 no N 11 . 16528 SXO 12 . SING C29 C32 no N 12 . 16528 SXO 13 . SING C29 C30 no N 13 . 16528 SXO 14 . SING H30 C30 no N 14 . 16528 SXO 15 . SING C30 H30B no N 15 . 16528 SXO 16 . SING C30 H30A no N 16 . 16528 SXO 17 . SING H31 C31 no N 17 . 16528 SXO 18 . SING H31A C31 no N 18 . 16528 SXO 19 . SING C31 H31B no N 19 . 16528 SXO 20 . SING O33 C32 no N 20 . 16528 SXO 21 . SING C32 C34 no N 21 . 16528 SXO 22 . SING C32 H32 no N 22 . 16528 SXO 23 . SING HO33 O33 no N 23 . 16528 SXO 24 . DOUB O35 C34 no N 24 . 16528 SXO 25 . SING C34 N36 no N 25 . 16528 SXO 26 . SING N36 C37 no N 26 . 16528 SXO 27 . SING N36 HN36 no N 27 . 16528 SXO 28 . SING H37 C37 no N 28 . 16528 SXO 29 . SING C37 H37A no N 29 . 16528 SXO 30 . SING C37 C38 no N 30 . 16528 SXO 31 . SING C39 C38 no N 31 . 16528 SXO 32 . SING C38 H38A no N 32 . 16528 SXO 33 . SING C38 H38 no N 33 . 16528 SXO 34 . SING N41 C39 no N 34 . 16528 SXO 35 . DOUB C39 O40 no N 35 . 16528 SXO 36 . SING HN41 N41 no N 36 . 16528 SXO 37 . SING C42 N41 no N 37 . 16528 SXO 38 . SING C43 C42 no N 38 . 16528 SXO 39 . SING H42 C42 no N 39 . 16528 SXO 40 . SING C42 H42A no N 40 . 16528 SXO 41 . SING S1 C43 no N 41 . 16528 SXO 42 . SING H43A C43 no N 42 . 16528 SXO 43 . SING C43 H43 no N 43 . 16528 SXO 44 . SING C1 S1 no N 44 . 16528 SXO 45 . SING C2 C1 no N 45 . 16528 SXO 46 . DOUB C1 O1 no N 46 . 16528 SXO 47 . SING C3 C2 no N 47 . 16528 SXO 48 . SING H2 C2 no N 48 . 16528 SXO 49 . SING C2 H2A no N 49 . 16528 SXO 50 . SING H3A C3 no N 50 . 16528 SXO 51 . SING H3 C3 no N 51 . 16528 SXO 52 . SING C3 C4 no N 52 . 16528 SXO 53 . SING C5 C4 no N 53 . 16528 SXO 54 . SING C4 H4 no N 54 . 16528 SXO 55 . SING C4 H4A no N 55 . 16528 SXO 56 . SING H5A C5 no N 56 . 16528 SXO 57 . SING H5 C5 no N 57 . 16528 SXO 58 . SING C5 C6 no N 58 . 16528 SXO 59 . SING H6 C6 no N 59 . 16528 SXO 60 . SING C6 C7 no N 60 . 16528 SXO 61 . SING C6 H6A no N 61 . 16528 SXO 62 . SING C8 C7 no N 62 . 16528 SXO 63 . SING C7 H7 no N 63 . 16528 SXO 64 . SING C7 H7A no N 64 . 16528 SXO 65 . SING H8A C8 no N 65 . 16528 SXO 66 . SING H8 C8 no N 66 . 16528 SXO 67 . SING C8 H8B no N 67 . 16528 SXO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16528 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16528 1 2 'sodium azide' 'natural abundance' . . . . . . 0.5 . . mM . . . . 16528 1 3 'octanoyl phosphopantetheine' 'natural abundance' . . 2 $entity_SXO . . 1 . . mM . . . . 16528 1 4 ACP '[U-99% 13C; U-99% 15N]' . . 1 $ACP . . 1 . . mM . . . . 16528 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16528 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16528 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16528 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 16528 1 pH 7.0 . pH 16528 1 pressure 1 . atm 16528 1 temperature 298 . K 16528 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16528 _Software.ID 1 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16528 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16528 1 'structure solution' 16528 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16528 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16528 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16528 2 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 16528 _Software.ID 3 _Software.Name CCPN_Analysis _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Fogh, Vranken, Boucher, Stevens, Laue' . . 16528 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16528 3 'data analysis' 16528 3 'peak picking' 16528 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16528 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16528 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16528 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16528 1 2 spectrometer_2 Varian INOVA . 600 . . . 16528 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 16528 _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 . . . . . . . . . . . . . . . . . . . . . 16528 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16528 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16528 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16528 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16528 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16528 1 7 '2D 13C,15N Filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16528 1 8 '2D 13C,15N Filtered TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16528 1 9 '2D F2 13C Filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16528 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16528 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.78 internal indirect 0.251449530 . . . . . . . . . 16528 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . . . . . 16528 1 N 15 water protons . . . . ppm 4.78 internal indirect 0.101329118 . . . . . . . . . 16528 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16528 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 16528 1 2 '3D CBCA(CO)NH' . . . 16528 1 3 '3D HNCACB' . . . 16528 1 4 '3D HCCH-TOCSY' . . . 16528 1 7 '2D 13C,15N Filtered NOESY' . . . 16528 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CCPN_Analysis . . 16528 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.02 0 . 1 . . . . 1 ALA HA . 16528 1 2 . 1 1 1 1 ALA HB1 H 1 1.51 0 . 1 . . . . 1 ALA HB1 . 16528 1 3 . 1 1 1 1 ALA HB2 H 1 1.51 0 . 1 . . . . 1 ALA HB2 . 16528 1 4 . 1 1 1 1 ALA HB3 H 1 1.51 0 . 1 . . . . 1 ALA HB3 . 16528 1 5 . 1 1 1 1 ALA CA C 13 52.09 0 . 1 . . . . 1 ALA CA . 16528 1 6 . 1 1 1 1 ALA CB C 13 19.45 0 . 1 . . . . 1 ALA CB . 16528 1 7 . 1 1 2 2 ALA H H 1 8.82 0 . 1 . . . . 2 ALA HN . 16528 1 8 . 1 1 2 2 ALA HA H 1 4.83 0 . 1 . . . . 2 ALA HA . 16528 1 9 . 1 1 2 2 ALA HB1 H 1 1.56 0 . 1 . . . . 2 ALA HB1 . 16528 1 10 . 1 1 2 2 ALA HB2 H 1 1.56 0 . 1 . . . . 2 ALA HB2 . 16528 1 11 . 1 1 2 2 ALA HB3 H 1 1.56 0 . 1 . . . . 2 ALA HB3 . 16528 1 12 . 1 1 2 2 ALA CA C 13 51.68 0 . 1 . . . . 2 ALA CA . 16528 1 13 . 1 1 2 2 ALA CB C 13 20.79 0 . 1 . . . . 2 ALA CB . 16528 1 14 . 1 1 2 2 ALA N N 15 124.96 0 . 1 . . . . 2 ALA N . 16528 1 15 . 1 1 3 3 THR H H 1 8.53 0 . 1 . . . . 3 THR HN . 16528 1 16 . 1 1 3 3 THR HA H 1 4.43 0 . 1 . . . . 3 THR HA . 16528 1 17 . 1 1 3 3 THR HB H 1 4.72 0 . 1 . . . . 3 THR HB . 16528 1 18 . 1 1 3 3 THR HG1 H 1 4.94 0 . 1 . . . . 3 THR HG1 . 16528 1 19 . 1 1 3 3 THR HG21 H 1 1.36 0 . 1 . . . . 3 THR HG21 . 16528 1 20 . 1 1 3 3 THR HG22 H 1 1.36 0 . 1 . . . . 3 THR HG22 . 16528 1 21 . 1 1 3 3 THR HG23 H 1 1.36 0 . 1 . . . . 3 THR HG23 . 16528 1 22 . 1 1 3 3 THR CA C 13 60.58 0 . 1 . . . . 3 THR CA . 16528 1 23 . 1 1 3 3 THR CB C 13 71.79 0 . 1 . . . . 3 THR CB . 16528 1 24 . 1 1 3 3 THR CG2 C 13 22.16 0 . 1 . . . . 3 THR CG2 . 16528 1 25 . 1 1 3 3 THR N N 15 111.49 0 . 1 . . . . 3 THR N . 16528 1 26 . 1 1 4 4 GLN H H 1 9.23 0 . 1 . . . . 4 GLN HN . 16528 1 27 . 1 1 4 4 GLN HA H 1 3.7 0 . 1 . . . . 4 GLN HA . 16528 1 28 . 1 1 4 4 GLN HB2 H 1 2.17 0 . 2 . . . . 4 GLN HB1 . 16528 1 29 . 1 1 4 4 GLN HB3 H 1 2.02 0 . 2 . . . . 4 GLN HB2 . 16528 1 30 . 1 1 4 4 GLN HE21 H 1 6.83 0 . 2 . . . . 4 GLN HE21 . 16528 1 31 . 1 1 4 4 GLN HE22 H 1 7.51 0 . 2 . . . . 4 GLN HE22 . 16528 1 32 . 1 1 4 4 GLN HG2 H 1 2.23 0 . 2 . . . . 4 GLN HG1 . 16528 1 33 . 1 1 4 4 GLN HG3 H 1 2.17 0 . 2 . . . . 4 GLN HG2 . 16528 1 34 . 1 1 4 4 GLN CA C 13 60.77 0 . 1 . . . . 4 GLN CA . 16528 1 35 . 1 1 4 4 GLN CB C 13 28.82 0 . 1 . . . . 4 GLN CB . 16528 1 36 . 1 1 4 4 GLN CG C 13 34.36 0 . 1 . . . . 4 GLN CG . 16528 1 37 . 1 1 4 4 GLN N N 15 119.97 0 . 1 . . . . 4 GLN N . 16528 1 38 . 1 1 4 4 GLN NE2 N 15 111.28 0 . 1 . . . . 4 GLN NE2 . 16528 1 39 . 1 1 5 5 GLU H H 1 8.86 0 . 1 . . . . 5 GLU HN . 16528 1 40 . 1 1 5 5 GLU HA H 1 3.93 0 . 1 . . . . 5 GLU HA . 16528 1 41 . 1 1 5 5 GLU HB2 H 1 2.07 0 . 2 . . . . 5 GLU HB1 . 16528 1 42 . 1 1 5 5 GLU HB3 H 1 1.98 0 . 2 . . . . 5 GLU HB2 . 16528 1 43 . 1 1 5 5 GLU HG2 H 1 2.48 0 . 2 . . . . 5 GLU HG1 . 16528 1 44 . 1 1 5 5 GLU HG3 H 1 2.3 0 . 2 . . . . 5 GLU HG2 . 16528 1 45 . 1 1 5 5 GLU CA C 13 60.72 0 . 1 . . . . 5 GLU CA . 16528 1 46 . 1 1 5 5 GLU CB C 13 29.01 0 . 1 . . . . 5 GLU CB . 16528 1 47 . 1 1 5 5 GLU CG C 13 37.26 0 . 1 . . . . 5 GLU CG . 16528 1 48 . 1 1 5 5 GLU N N 15 116.69 0 . 1 . . . . 5 GLU N . 16528 1 49 . 1 1 6 6 GLU H H 1 7.69 0 . 1 . . . . 6 GLU HN . 16528 1 50 . 1 1 6 6 GLU HA H 1 4.13 0 . 1 . . . . 6 GLU HA . 16528 1 51 . 1 1 6 6 GLU HB2 H 1 2.48 0 . 2 . . . . 6 GLU HB1 . 16528 1 52 . 1 1 6 6 GLU HB3 H 1 2.1 0 . 2 . . . . 6 GLU HB2 . 16528 1 53 . 1 1 6 6 GLU HG2 H 1 2.42 0 . 2 . . . . 6 GLU HG1 . 16528 1 54 . 1 1 6 6 GLU HG3 H 1 2.37 0 . 2 . . . . 6 GLU HG2 . 16528 1 55 . 1 1 6 6 GLU CA C 13 59.02 0 . 1 . . . . 6 GLU CA . 16528 1 56 . 1 1 6 6 GLU CB C 13 30.53 0 . 1 . . . . 6 GLU CB . 16528 1 57 . 1 1 6 6 GLU CG C 13 37.35 0 . 1 . . . . 6 GLU CG . 16528 1 58 . 1 1 6 6 GLU N N 15 120.47 0 . 1 . . . . 6 GLU N . 16528 1 59 . 1 1 7 7 ILE H H 1 8.4 0 . 1 . . . . 7 ILE HN . 16528 1 60 . 1 1 7 7 ILE HA H 1 3.89 0 . 1 . . . . 7 ILE HA . 16528 1 61 . 1 1 7 7 ILE HB H 1 1.79 0 . 1 . . . . 7 ILE HB . 16528 1 62 . 1 1 7 7 ILE HD11 H 1 0.53 0 . 1 . . . . 7 ILE HD11 . 16528 1 63 . 1 1 7 7 ILE HD12 H 1 0.53 0 . 1 . . . . 7 ILE HD12 . 16528 1 64 . 1 1 7 7 ILE HD13 H 1 0.53 0 . 1 . . . . 7 ILE HD13 . 16528 1 65 . 1 1 7 7 ILE HG12 H 1 1.54 0 . 2 . . . . 7 ILE HG11 . 16528 1 66 . 1 1 7 7 ILE HG13 H 1 0.26 0 . 2 . . . . 7 ILE HG12 . 16528 1 67 . 1 1 7 7 ILE HG21 H 1 0.55 0 . 1 . . . . 7 ILE HG21 . 16528 1 68 . 1 1 7 7 ILE HG22 H 1 0.55 0 . 1 . . . . 7 ILE HG22 . 16528 1 69 . 1 1 7 7 ILE HG23 H 1 0.55 0 . 1 . . . . 7 ILE HG23 . 16528 1 70 . 1 1 7 7 ILE CA C 13 64.43 0 . 1 . . . . 7 ILE CA . 16528 1 71 . 1 1 7 7 ILE CB C 13 37.41 0 . 1 . . . . 7 ILE CB . 16528 1 72 . 1 1 7 7 ILE CD1 C 13 14.4 0 . 1 . . . . 7 ILE CD1 . 16528 1 73 . 1 1 7 7 ILE CG1 C 13 29.12 0 . 1 . . . . 7 ILE CG1 . 16528 1 74 . 1 1 7 7 ILE CG2 C 13 19.36 0 . 1 . . . . 7 ILE CG2 . 16528 1 75 . 1 1 7 7 ILE N N 15 123.02 0 . 1 . . . . 7 ILE N . 16528 1 76 . 1 1 8 8 VAL H H 1 8.38 0 . 1 . . . . 8 VAL HN . 16528 1 77 . 1 1 8 8 VAL HA H 1 3.38 0 . 1 . . . . 8 VAL HA . 16528 1 78 . 1 1 8 8 VAL HB H 1 2.01 0 . 1 . . . . 8 VAL HB . 16528 1 79 . 1 1 8 8 VAL HG11 H 1 0.89 0 . 2 . . . . 8 VAL HG11 . 16528 1 80 . 1 1 8 8 VAL HG12 H 1 0.89 0 . 2 . . . . 8 VAL HG12 . 16528 1 81 . 1 1 8 8 VAL HG13 H 1 0.89 0 . 2 . . . . 8 VAL HG13 . 16528 1 82 . 1 1 8 8 VAL HG21 H 1 1.04 0 . 2 . . . . 8 VAL HG21 . 16528 1 83 . 1 1 8 8 VAL HG22 H 1 1.04 0 . 2 . . . . 8 VAL HG22 . 16528 1 84 . 1 1 8 8 VAL HG23 H 1 1.04 0 . 2 . . . . 8 VAL HG23 . 16528 1 85 . 1 1 8 8 VAL CA C 13 67.75 0 . 1 . . . . 8 VAL CA . 16528 1 86 . 1 1 8 8 VAL CB C 13 31.87 0 . 1 . . . . 8 VAL CB . 16528 1 87 . 1 1 8 8 VAL CG1 C 13 20.96 0 . 2 . . . . 8 VAL CG1 . 16528 1 88 . 1 1 8 8 VAL CG2 C 13 24.45 0 . 2 . . . . 8 VAL CG2 . 16528 1 89 . 1 1 8 8 VAL N N 15 120.32 0 . 1 . . . . 8 VAL N . 16528 1 90 . 1 1 9 9 ALA H H 1 7.72 0 . 1 . . . . 9 ALA HN . 16528 1 91 . 1 1 9 9 ALA HA H 1 4.22 0 . 1 . . . . 9 ALA HA . 16528 1 92 . 1 1 9 9 ALA HB1 H 1 1.51 0 . 1 . . . . 9 ALA HB1 . 16528 1 93 . 1 1 9 9 ALA HB2 H 1 1.51 0 . 1 . . . . 9 ALA HB2 . 16528 1 94 . 1 1 9 9 ALA HB3 H 1 1.51 0 . 1 . . . . 9 ALA HB3 . 16528 1 95 . 1 1 9 9 ALA CA C 13 55.01 0 . 1 . . . . 9 ALA CA . 16528 1 96 . 1 1 9 9 ALA CB C 13 18.34 0 . 1 . . . . 9 ALA CB . 16528 1 97 . 1 1 9 9 ALA N N 15 119.32 0 . 1 . . . . 9 ALA N . 16528 1 98 . 1 1 10 10 GLY H H 1 8.39 0 . 1 . . . . 10 GLY HN . 16528 1 99 . 1 1 10 10 GLY HA2 H 1 4.05 0 . 2 . . . . 10 GLY HA1 . 16528 1 100 . 1 1 10 10 GLY HA3 H 1 3.86 0 . 2 . . . . 10 GLY HA2 . 16528 1 101 . 1 1 10 10 GLY CA C 13 47.17 0 . 1 . . . . 10 GLY CA . 16528 1 102 . 1 1 10 10 GLY N N 15 106.12 0 . 1 . . . . 10 GLY N . 16528 1 103 . 1 1 11 11 LEU H H 1 9.23 0 . 1 . . . . 11 LEU HN . 16528 1 104 . 1 1 11 11 LEU HA H 1 4.24 0 . 1 . . . . 11 LEU HA . 16528 1 105 . 1 1 11 11 LEU HB2 H 1 2.11 0 . 2 . . . . 11 LEU HB1 . 16528 1 106 . 1 1 11 11 LEU HB3 H 1 1.28 0 . 2 . . . . 11 LEU HB2 . 16528 1 107 . 1 1 11 11 LEU HD11 H 1 0.84 0 . 2 . . . . 11 LEU HD11 . 16528 1 108 . 1 1 11 11 LEU HD12 H 1 0.84 0 . 2 . . . . 11 LEU HD12 . 16528 1 109 . 1 1 11 11 LEU HD13 H 1 0.84 0 . 2 . . . . 11 LEU HD13 . 16528 1 110 . 1 1 11 11 LEU HD21 H 1 0.88 0 . 2 . . . . 11 LEU HD21 . 16528 1 111 . 1 1 11 11 LEU HD22 H 1 0.88 0 . 2 . . . . 11 LEU HD22 . 16528 1 112 . 1 1 11 11 LEU HD23 H 1 0.88 0 . 2 . . . . 11 LEU HD23 . 16528 1 113 . 1 1 11 11 LEU HG H 1 1.99 0 . 1 . . . . 11 LEU HG . 16528 1 114 . 1 1 11 11 LEU CA C 13 58.32 0 . 1 . . . . 11 LEU CA . 16528 1 115 . 1 1 11 11 LEU CB C 13 42.14 0 . 1 . . . . 11 LEU CB . 16528 1 116 . 1 1 11 11 LEU CD1 C 13 27.14 0 . 2 . . . . 11 LEU CD1 . 16528 1 117 . 1 1 11 11 LEU CD2 C 13 23.39 0 . 2 . . . . 11 LEU CD2 . 16528 1 118 . 1 1 11 11 LEU CG C 13 27.13 0 . 1 . . . . 11 LEU CG . 16528 1 119 . 1 1 11 11 LEU N N 15 122.4 0 . 1 . . . . 11 LEU N . 16528 1 120 . 1 1 12 12 ALA H H 1 8.91 0 . 1 . . . . 12 ALA HN . 16528 1 121 . 1 1 12 12 ALA HA H 1 4.04 0 . 1 . . . . 12 ALA HA . 16528 1 122 . 1 1 12 12 ALA HB1 H 1 1.68 0 . 1 . . . . 12 ALA HB1 . 16528 1 123 . 1 1 12 12 ALA HB2 H 1 1.68 0 . 1 . . . . 12 ALA HB2 . 16528 1 124 . 1 1 12 12 ALA HB3 H 1 1.68 0 . 1 . . . . 12 ALA HB3 . 16528 1 125 . 1 1 12 12 ALA CA C 13 55.9 0 . 1 . . . . 12 ALA CA . 16528 1 126 . 1 1 12 12 ALA CB C 13 18.59 0 . 1 . . . . 12 ALA CB . 16528 1 127 . 1 1 12 12 ALA N N 15 121.05 0 . 1 . . . . 12 ALA N . 16528 1 128 . 1 1 13 13 GLU H H 1 7.93 0 . 1 . . . . 13 GLU HN . 16528 1 129 . 1 1 13 13 GLU HA H 1 3.94 0 . 1 . . . . 13 GLU HA . 16528 1 130 . 1 1 13 13 GLU HB2 H 1 2.29 0 . 2 . . . . 13 GLU HB1 . 16528 1 131 . 1 1 13 13 GLU HB3 H 1 2.22 0 . 2 . . . . 13 GLU HB2 . 16528 1 132 . 1 1 13 13 GLU HG2 H 1 2.61 0 . 2 . . . . 13 GLU HG1 . 16528 1 133 . 1 1 13 13 GLU HG3 H 1 2.29 0 . 2 . . . . 13 GLU HG2 . 16528 1 134 . 1 1 13 13 GLU CA C 13 60.02 0 . 1 . . . . 13 GLU CA . 16528 1 135 . 1 1 13 13 GLU CB C 13 29.81 0 . 1 . . . . 13 GLU CB . 16528 1 136 . 1 1 13 13 GLU CG C 13 36.74 0 . 1 . . . . 13 GLU CG . 16528 1 137 . 1 1 13 13 GLU N N 15 117.79 0 . 1 . . . . 13 GLU N . 16528 1 138 . 1 1 14 14 ILE H H 1 8.16 0 . 1 . . . . 14 ILE HN . 16528 1 139 . 1 1 14 14 ILE HA H 1 3.81 0 . 1 . . . . 14 ILE HA . 16528 1 140 . 1 1 14 14 ILE HB H 1 2.09 0 . 1 . . . . 14 ILE HB . 16528 1 141 . 1 1 14 14 ILE HD11 H 1 0.73 0 . 1 . . . . 14 ILE HD11 . 16528 1 142 . 1 1 14 14 ILE HD12 H 1 0.73 0 . 1 . . . . 14 ILE HD12 . 16528 1 143 . 1 1 14 14 ILE HD13 H 1 0.73 0 . 1 . . . . 14 ILE HD13 . 16528 1 144 . 1 1 14 14 ILE HG12 H 1 1.98 0 . 2 . . . . 14 ILE HG11 . 16528 1 145 . 1 1 14 14 ILE HG13 H 1 1.04 0 . 2 . . . . 14 ILE HG12 . 16528 1 146 . 1 1 14 14 ILE HG21 H 1 1.05 0 . 1 . . . . 14 ILE HG21 . 16528 1 147 . 1 1 14 14 ILE HG22 H 1 1.05 0 . 1 . . . . 14 ILE HG22 . 16528 1 148 . 1 1 14 14 ILE HG23 H 1 1.05 0 . 1 . . . . 14 ILE HG23 . 16528 1 149 . 1 1 14 14 ILE CA C 13 65.82 0 . 1 . . . . 14 ILE CA . 16528 1 150 . 1 1 14 14 ILE CB C 13 39.02 0 . 1 . . . . 14 ILE CB . 16528 1 151 . 1 1 14 14 ILE CD1 C 13 13.36 0 . 1 . . . . 14 ILE CD1 . 16528 1 152 . 1 1 14 14 ILE CG1 C 13 29.26 0 . 1 . . . . 14 ILE CG1 . 16528 1 153 . 1 1 14 14 ILE CG2 C 13 19.68 0 . 1 . . . . 14 ILE CG2 . 16528 1 154 . 1 1 14 14 ILE N N 15 120.57 0 . 1 . . . . 14 ILE N . 16528 1 155 . 1 1 15 15 VAL H H 1 8.79 0 . 1 . . . . 15 VAL HN . 16528 1 156 . 1 1 15 15 VAL HA H 1 3.6 0 . 1 . . . . 15 VAL HA . 16528 1 157 . 1 1 15 15 VAL HB H 1 2.24 0 . 1 . . . . 15 VAL HB . 16528 1 158 . 1 1 15 15 VAL HG11 H 1 1 0 . 2 . . . . 15 VAL HG11 . 16528 1 159 . 1 1 15 15 VAL HG12 H 1 1 0 . 2 . . . . 15 VAL HG12 . 16528 1 160 . 1 1 15 15 VAL HG13 H 1 1 0 . 2 . . . . 15 VAL HG13 . 16528 1 161 . 1 1 15 15 VAL HG21 H 1 1.17 0 . 2 . . . . 15 VAL HG21 . 16528 1 162 . 1 1 15 15 VAL HG22 H 1 1.17 0 . 2 . . . . 15 VAL HG22 . 16528 1 163 . 1 1 15 15 VAL HG23 H 1 1.17 0 . 2 . . . . 15 VAL HG23 . 16528 1 164 . 1 1 15 15 VAL CA C 13 66.99 0 . 1 . . . . 15 VAL CA . 16528 1 165 . 1 1 15 15 VAL CB C 13 31.76 0 . 1 . . . . 15 VAL CB . 16528 1 166 . 1 1 15 15 VAL CG1 C 13 22.95 0 . 2 . . . . 15 VAL CG1 . 16528 1 167 . 1 1 15 15 VAL CG2 C 13 23.31 0 . 2 . . . . 15 VAL CG2 . 16528 1 168 . 1 1 15 15 VAL N N 15 117.38 0 . 1 . . . . 15 VAL N . 16528 1 169 . 1 1 16 16 ASN H H 1 8.69 0 . 1 . . . . 16 ASN HN . 16528 1 170 . 1 1 16 16 ASN HA H 1 4.67 0 . 1 . . . . 16 ASN HA . 16528 1 171 . 1 1 16 16 ASN HB2 H 1 3.1 0 . 2 . . . . 16 ASN HB1 . 16528 1 172 . 1 1 16 16 ASN HB3 H 1 2.74 0 . 2 . . . . 16 ASN HB2 . 16528 1 173 . 1 1 16 16 ASN HD21 H 1 6.85 0 . 2 . . . . 16 ASN HD21 . 16528 1 174 . 1 1 16 16 ASN HD22 H 1 8.06 0 . 2 . . . . 16 ASN HD22 . 16528 1 175 . 1 1 16 16 ASN CA C 13 58.61 0 . 1 . . . . 16 ASN CA . 16528 1 176 . 1 1 16 16 ASN CB C 13 41.38 0 . 1 . . . . 16 ASN CB . 16528 1 177 . 1 1 16 16 ASN N N 15 120.96 0 . 1 . . . . 16 ASN N . 16528 1 178 . 1 1 16 16 ASN ND2 N 15 112.75 0 . 1 . . . . 16 ASN ND2 . 16528 1 179 . 1 1 17 17 GLU H H 1 8.37 0 . 1 . . . . 17 GLU HN . 16528 1 180 . 1 1 17 17 GLU HA H 1 3.92 0 . 1 . . . . 17 GLU HA . 16528 1 181 . 1 1 17 17 GLU HB2 H 1 2.26 0 . 2 . . . . 17 GLU HB1 . 16528 1 182 . 1 1 17 17 GLU HB3 H 1 2.13 0 . 2 . . . . 17 GLU HB2 . 16528 1 183 . 1 1 17 17 GLU HG2 H 1 2.42 0 . 2 . . . . 17 GLU HG1 . 16528 1 184 . 1 1 17 17 GLU HG3 H 1 2.25 0 . 2 . . . . 17 GLU HG2 . 16528 1 185 . 1 1 17 17 GLU CA C 13 59.66 0 . 1 . . . . 17 GLU CA . 16528 1 186 . 1 1 17 17 GLU CB C 13 29.72 0 . 1 . . . . 17 GLU CB . 16528 1 187 . 1 1 17 17 GLU CG C 13 36.08 0 . 1 . . . . 17 GLU CG . 16528 1 188 . 1 1 17 17 GLU N N 15 120.85 0 . 1 . . . . 17 GLU N . 16528 1 189 . 1 1 18 18 ILE H H 1 8.21 0 . 1 . . . . 18 ILE HN . 16528 1 190 . 1 1 18 18 ILE HA H 1 3.93 0 . 1 . . . . 18 ILE HA . 16528 1 191 . 1 1 18 18 ILE HB H 1 1.62 0 . 1 . . . . 18 ILE HB . 16528 1 192 . 1 1 18 18 ILE HD11 H 1 0.77 0 . 1 . . . . 18 ILE HD11 . 16528 1 193 . 1 1 18 18 ILE HD12 H 1 0.77 0 . 1 . . . . 18 ILE HD12 . 16528 1 194 . 1 1 18 18 ILE HD13 H 1 0.77 0 . 1 . . . . 18 ILE HD13 . 16528 1 195 . 1 1 18 18 ILE HG12 H 1 1.64 0 . 2 . . . . 18 ILE HG11 . 16528 1 196 . 1 1 18 18 ILE HG13 H 1 1.31 0 . 2 . . . . 18 ILE HG12 . 16528 1 197 . 1 1 18 18 ILE HG21 H 1 0.94 0 . 1 . . . . 18 ILE HG21 . 16528 1 198 . 1 1 18 18 ILE HG22 H 1 0.94 0 . 1 . . . . 18 ILE HG22 . 16528 1 199 . 1 1 18 18 ILE HG23 H 1 0.94 0 . 1 . . . . 18 ILE HG23 . 16528 1 200 . 1 1 18 18 ILE CA C 13 63.51 0 . 1 . . . . 18 ILE CA . 16528 1 201 . 1 1 18 18 ILE CB C 13 39.32 0 . 1 . . . . 18 ILE CB . 16528 1 202 . 1 1 18 18 ILE CD1 C 13 13.74 0 . 1 . . . . 18 ILE CD1 . 16528 1 203 . 1 1 18 18 ILE CG1 C 13 29.57 0 . 1 . . . . 18 ILE CG1 . 16528 1 204 . 1 1 18 18 ILE CG2 C 13 17.25 0 . 1 . . . . 18 ILE CG2 . 16528 1 205 . 1 1 18 18 ILE N N 15 116.36 0 . 1 . . . . 18 ILE N . 16528 1 206 . 1 1 19 19 ALA H H 1 8.47 0 . 1 . . . . 19 ALA HN . 16528 1 207 . 1 1 19 19 ALA HA H 1 4.82 0 . 1 . . . . 19 ALA HA . 16528 1 208 . 1 1 19 19 ALA HB1 H 1 1.54 0 . 1 . . . . 19 ALA HB1 . 16528 1 209 . 1 1 19 19 ALA HB2 H 1 1.54 0 . 1 . . . . 19 ALA HB2 . 16528 1 210 . 1 1 19 19 ALA HB3 H 1 1.54 0 . 1 . . . . 19 ALA HB3 . 16528 1 211 . 1 1 19 19 ALA CA C 13 51.69 0 . 1 . . . . 19 ALA CA . 16528 1 212 . 1 1 19 19 ALA CB C 13 21.81 0 . 1 . . . . 19 ALA CB . 16528 1 213 . 1 1 19 19 ALA N N 15 119.41 0 . 1 . . . . 19 ALA N . 16528 1 214 . 1 1 20 20 GLY H H 1 7.81 0 . 1 . . . . 20 GLY HN . 16528 1 215 . 1 1 20 20 GLY HA2 H 1 4.06 0 . 2 . . . . 20 GLY HA1 . 16528 1 216 . 1 1 20 20 GLY HA3 H 1 3.94 0 . 2 . . . . 20 GLY HA2 . 16528 1 217 . 1 1 20 20 GLY CA C 13 46.29 0 . 1 . . . . 20 GLY CA . 16528 1 218 . 1 1 20 20 GLY N N 15 108.02 0 . 1 . . . . 20 GLY N . 16528 1 219 . 1 1 21 21 ILE H H 1 6.46 0 . 1 . . . . 21 ILE HN . 16528 1 220 . 1 1 21 21 ILE HA H 1 4.31 0 . 1 . . . . 21 ILE HA . 16528 1 221 . 1 1 21 21 ILE HB H 1 1.6 0 . 1 . . . . 21 ILE HB . 16528 1 222 . 1 1 21 21 ILE HD11 H 1 0.82 0 . 1 . . . . 21 ILE HD11 . 16528 1 223 . 1 1 21 21 ILE HD12 H 1 0.82 0 . 1 . . . . 21 ILE HD12 . 16528 1 224 . 1 1 21 21 ILE HD13 H 1 0.82 0 . 1 . . . . 21 ILE HD13 . 16528 1 225 . 1 1 21 21 ILE HG12 H 1 1.3 0 . 2 . . . . 21 ILE HG11 . 16528 1 226 . 1 1 21 21 ILE HG13 H 1 1.3 0 . 2 . . . . 21 ILE HG12 . 16528 1 227 . 1 1 21 21 ILE HG21 H 1 1 0 . 1 . . . . 21 ILE HG21 . 16528 1 228 . 1 1 21 21 ILE HG22 H 1 1 0 . 1 . . . . 21 ILE HG22 . 16528 1 229 . 1 1 21 21 ILE HG23 H 1 1 0 . 1 . . . . 21 ILE HG23 . 16528 1 230 . 1 1 21 21 ILE CA C 13 57.37 0 . 1 . . . . 21 ILE CA . 16528 1 231 . 1 1 21 21 ILE CB C 13 39.18 0 . 1 . . . . 21 ILE CB . 16528 1 232 . 1 1 21 21 ILE CD1 C 13 11.95 0 . 1 . . . . 21 ILE CD1 . 16528 1 233 . 1 1 21 21 ILE CG1 C 13 28.06 0 . 1 . . . . 21 ILE CG1 . 16528 1 234 . 1 1 21 21 ILE CG2 C 13 17.15 0 . 1 . . . . 21 ILE CG2 . 16528 1 235 . 1 1 21 21 ILE N N 15 121.42 0 . 1 . . . . 21 ILE N . 16528 1 236 . 1 1 22 22 PRO HA H 1 4.3 0 . 1 . . . . 22 PRO HA . 16528 1 237 . 1 1 22 22 PRO HB2 H 1 2.34 0 . 2 . . . . 22 PRO HB1 . 16528 1 238 . 1 1 22 22 PRO HB3 H 1 1.75 0 . 2 . . . . 22 PRO HB2 . 16528 1 239 . 1 1 22 22 PRO HD2 H 1 4.03 0 . 2 . . . . 22 PRO HD1 . 16528 1 240 . 1 1 22 22 PRO HD3 H 1 3.69 0 . 2 . . . . 22 PRO HD2 . 16528 1 241 . 1 1 22 22 PRO HG2 H 1 2.13 0 . 2 . . . . 22 PRO HG1 . 16528 1 242 . 1 1 22 22 PRO HG3 H 1 1.94 0 . 2 . . . . 22 PRO HG2 . 16528 1 243 . 1 1 22 22 PRO CA C 13 63.54 0 . 1 . . . . 22 PRO CA . 16528 1 244 . 1 1 22 22 PRO CB C 13 32.3 0 . 1 . . . . 22 PRO CB . 16528 1 245 . 1 1 22 22 PRO CD C 13 51.13 0 . 1 . . . . 22 PRO CD . 16528 1 246 . 1 1 22 22 PRO CG C 13 28.2 0 . 1 . . . . 22 PRO CG . 16528 1 247 . 1 1 23 23 VAL H H 1 8.51 0 . 1 . . . . 23 VAL HN . 16528 1 248 . 1 1 23 23 VAL HA H 1 3.61 0 . 1 . . . . 23 VAL HA . 16528 1 249 . 1 1 23 23 VAL HB H 1 2.03 0 . 1 . . . . 23 VAL HB . 16528 1 250 . 1 1 23 23 VAL HG11 H 1 0.99 0 . 2 . . . . 23 VAL HG11 . 16528 1 251 . 1 1 23 23 VAL HG12 H 1 0.99 0 . 2 . . . . 23 VAL HG12 . 16528 1 252 . 1 1 23 23 VAL HG13 H 1 0.99 0 . 2 . . . . 23 VAL HG13 . 16528 1 253 . 1 1 23 23 VAL HG21 H 1 0.99 0 . 2 . . . . 23 VAL HG21 . 16528 1 254 . 1 1 23 23 VAL HG22 H 1 0.99 0 . 2 . . . . 23 VAL HG22 . 16528 1 255 . 1 1 23 23 VAL HG23 H 1 0.99 0 . 2 . . . . 23 VAL HG23 . 16528 1 256 . 1 1 23 23 VAL CA C 13 66.51 0 . 1 . . . . 23 VAL CA . 16528 1 257 . 1 1 23 23 VAL CB C 13 31.87 0 . 1 . . . . 23 VAL CB . 16528 1 258 . 1 1 23 23 VAL CG1 C 13 21.15 0 . 2 . . . . 23 VAL CG1 . 16528 1 259 . 1 1 23 23 VAL CG2 C 13 21.46 0 . 2 . . . . 23 VAL CG2 . 16528 1 260 . 1 1 23 23 VAL N N 15 122 0 . 1 . . . . 23 VAL N . 16528 1 261 . 1 1 24 24 GLU H H 1 9.24 0 . 1 . . . . 24 GLU HN . 16528 1 262 . 1 1 24 24 GLU HA H 1 4.04 0 . 1 . . . . 24 GLU HA . 16528 1 263 . 1 1 24 24 GLU HB2 H 1 1.99 0 . 2 . . . . 24 GLU HB1 . 16528 1 264 . 1 1 24 24 GLU HB3 H 1 1.99 0 . 2 . . . . 24 GLU HB2 . 16528 1 265 . 1 1 24 24 GLU HG2 H 1 2.28 0 . 2 . . . . 24 GLU HG1 . 16528 1 266 . 1 1 24 24 GLU HG3 H 1 2.28 0 . 2 . . . . 24 GLU HG2 . 16528 1 267 . 1 1 24 24 GLU CA C 13 58.37 0 . 1 . . . . 24 GLU CA . 16528 1 268 . 1 1 24 24 GLU CB C 13 28.68 0 . 1 . . . . 24 GLU CB . 16528 1 269 . 1 1 24 24 GLU CG C 13 36.05 0 . 1 . . . . 24 GLU CG . 16528 1 270 . 1 1 24 24 GLU N N 15 117.67 0 . 1 . . . . 24 GLU N . 16528 1 271 . 1 1 25 25 ASP H H 1 7.73 0 . 1 . . . . 25 ASP HN . 16528 1 272 . 1 1 25 25 ASP HA H 1 4.59 0 . 1 . . . . 25 ASP HA . 16528 1 273 . 1 1 25 25 ASP HB2 H 1 2.68 0 . 2 . . . . 25 ASP HB1 . 16528 1 274 . 1 1 25 25 ASP HB3 H 1 2.58 0 . 2 . . . . 25 ASP HB2 . 16528 1 275 . 1 1 25 25 ASP CA C 13 54.77 0 . 1 . . . . 25 ASP CA . 16528 1 276 . 1 1 25 25 ASP CB C 13 40.91 0 . 1 . . . . 25 ASP CB . 16528 1 277 . 1 1 25 25 ASP N N 15 117.93 0 . 1 . . . . 25 ASP N . 16528 1 278 . 1 1 26 26 VAL H H 1 7.48 0 . 1 . . . . 26 VAL HN . 16528 1 279 . 1 1 26 26 VAL HA H 1 3.53 0 . 1 . . . . 26 VAL HA . 16528 1 280 . 1 1 26 26 VAL HB H 1 2.33 0 . 1 . . . . 26 VAL HB . 16528 1 281 . 1 1 26 26 VAL HG11 H 1 0.73 0 . 2 . . . . 26 VAL HG11 . 16528 1 282 . 1 1 26 26 VAL HG12 H 1 0.73 0 . 2 . . . . 26 VAL HG12 . 16528 1 283 . 1 1 26 26 VAL HG13 H 1 0.73 0 . 2 . . . . 26 VAL HG13 . 16528 1 284 . 1 1 26 26 VAL HG21 H 1 0.91 0 . 2 . . . . 26 VAL HG21 . 16528 1 285 . 1 1 26 26 VAL HG22 H 1 0.91 0 . 2 . . . . 26 VAL HG22 . 16528 1 286 . 1 1 26 26 VAL HG23 H 1 0.91 0 . 2 . . . . 26 VAL HG23 . 16528 1 287 . 1 1 26 26 VAL CA C 13 63.88 0 . 1 . . . . 26 VAL CA . 16528 1 288 . 1 1 26 26 VAL CB C 13 29.49 0 . 1 . . . . 26 VAL CB . 16528 1 289 . 1 1 26 26 VAL CG1 C 13 22.04 0 . 2 . . . . 26 VAL CG1 . 16528 1 290 . 1 1 26 26 VAL CG2 C 13 21.11 0 . 2 . . . . 26 VAL CG2 . 16528 1 291 . 1 1 26 26 VAL N N 15 121.91 0 . 1 . . . . 26 VAL N . 16528 1 292 . 1 1 27 27 LYS H H 1 6.36 0 . 1 . . . . 27 LYS HN . 16528 1 293 . 1 1 27 27 LYS HA H 1 4.63 0 . 1 . . . . 27 LYS HA . 16528 1 294 . 1 1 27 27 LYS HB2 H 1 2.05 0 . 2 . . . . 27 LYS HB1 . 16528 1 295 . 1 1 27 27 LYS HB3 H 1 1.53 0 . 2 . . . . 27 LYS HB2 . 16528 1 296 . 1 1 27 27 LYS HD2 H 1 1.73 0 . 2 . . . . 27 LYS HD1 . 16528 1 297 . 1 1 27 27 LYS HD3 H 1 1.63 0 . 2 . . . . 27 LYS HD2 . 16528 1 298 . 1 1 27 27 LYS HE2 H 1 3.04 0 . 2 . . . . 27 LYS HE1 . 16528 1 299 . 1 1 27 27 LYS HE3 H 1 3.04 0 . 2 . . . . 27 LYS HE2 . 16528 1 300 . 1 1 27 27 LYS HG2 H 1 1.33 0 . 2 . . . . 27 LYS HG1 . 16528 1 301 . 1 1 27 27 LYS HG3 H 1 1.33 0 . 2 . . . . 27 LYS HG2 . 16528 1 302 . 1 1 27 27 LYS CA C 13 53.56 0 . 1 . . . . 27 LYS CA . 16528 1 303 . 1 1 27 27 LYS CB C 13 36.54 0 . 1 . . . . 27 LYS CB . 16528 1 304 . 1 1 27 27 LYS CG C 13 24.86 0 . 1 . . . . 27 LYS CG . 16528 1 305 . 1 1 27 27 LYS N N 15 123.07 0 . 1 . . . . 27 LYS N . 16528 1 306 . 1 1 28 28 LEU H H 1 8.46 0 . 1 . . . . 28 LEU HN . 16528 1 307 . 1 1 28 28 LEU HA H 1 3.58 0 . 1 . . . . 28 LEU HA . 16528 1 308 . 1 1 28 28 LEU HB2 H 1 1.73 0 . 2 . . . . 28 LEU HB1 . 16528 1 309 . 1 1 28 28 LEU HB3 H 1 1.46 0 . 2 . . . . 28 LEU HB2 . 16528 1 310 . 1 1 28 28 LEU HD11 H 1 0.8 0 . 2 . . . . 28 LEU HD11 . 16528 1 311 . 1 1 28 28 LEU HD12 H 1 0.8 0 . 2 . . . . 28 LEU HD12 . 16528 1 312 . 1 1 28 28 LEU HD13 H 1 0.8 0 . 2 . . . . 28 LEU HD13 . 16528 1 313 . 1 1 28 28 LEU HD21 H 1 0.9 0 . 2 . . . . 28 LEU HD21 . 16528 1 314 . 1 1 28 28 LEU HD22 H 1 0.9 0 . 2 . . . . 28 LEU HD22 . 16528 1 315 . 1 1 28 28 LEU HD23 H 1 0.9 0 . 2 . . . . 28 LEU HD23 . 16528 1 316 . 1 1 28 28 LEU HG H 1 1.75 0 . 1 . . . . 28 LEU HG . 16528 1 317 . 1 1 28 28 LEU CA C 13 58.22 0 . 1 . . . . 28 LEU CA . 16528 1 318 . 1 1 28 28 LEU CB C 13 42.92 0 . 1 . . . . 28 LEU CB . 16528 1 319 . 1 1 28 28 LEU CD1 C 13 24.36 0 . 2 . . . . 28 LEU CD1 . 16528 1 320 . 1 1 28 28 LEU CD2 C 13 25.43 0 . 2 . . . . 28 LEU CD2 . 16528 1 321 . 1 1 28 28 LEU CG C 13 27.06 0 . 1 . . . . 28 LEU CG . 16528 1 322 . 1 1 28 28 LEU N N 15 117.81 0 . 1 . . . . 28 LEU N . 16528 1 323 . 1 1 29 29 ASP H H 1 8.39 0 . 1 . . . . 29 ASP HN . 16528 1 324 . 1 1 29 29 ASP HA H 1 4.48 0 . 1 . . . . 29 ASP HA . 16528 1 325 . 1 1 29 29 ASP HB2 H 1 2.77 0 . 2 . . . . 29 ASP HB1 . 16528 1 326 . 1 1 29 29 ASP HB3 H 1 2.59 0 . 2 . . . . 29 ASP HB2 . 16528 1 327 . 1 1 29 29 ASP CA C 13 53.72 0 . 1 . . . . 29 ASP CA . 16528 1 328 . 1 1 29 29 ASP CB C 13 39.94 0 . 1 . . . . 29 ASP CB . 16528 1 329 . 1 1 29 29 ASP N N 15 112.51 0 . 1 . . . . 29 ASP N . 16528 1 330 . 1 1 30 30 LYS H H 1 7.5 0 . 1 . . . . 30 LYS HN . 16528 1 331 . 1 1 30 30 LYS HA H 1 4.39 0 . 1 . . . . 30 LYS HA . 16528 1 332 . 1 1 30 30 LYS HB2 H 1 2.04 0 . 2 . . . . 30 LYS HB1 . 16528 1 333 . 1 1 30 30 LYS HB3 H 1 1.37 0 . 2 . . . . 30 LYS HB2 . 16528 1 334 . 1 1 30 30 LYS HD2 H 1 1.56 0 . 2 . . . . 30 LYS HD1 . 16528 1 335 . 1 1 30 30 LYS HD3 H 1 1.46 0 . 2 . . . . 30 LYS HD2 . 16528 1 336 . 1 1 30 30 LYS HE2 H 1 3 0 . 2 . . . . 30 LYS HE1 . 16528 1 337 . 1 1 30 30 LYS HE3 H 1 2.94 0 . 2 . . . . 30 LYS HE2 . 16528 1 338 . 1 1 30 30 LYS HG2 H 1 1.8 0 . 2 . . . . 30 LYS HG1 . 16528 1 339 . 1 1 30 30 LYS HG3 H 1 1.35 0 . 2 . . . . 30 LYS HG2 . 16528 1 340 . 1 1 30 30 LYS CA C 13 54.29 0 . 1 . . . . 30 LYS CA . 16528 1 341 . 1 1 30 30 LYS CB C 13 32.5 0 . 1 . . . . 30 LYS CB . 16528 1 342 . 1 1 30 30 LYS CD C 13 28.56 0 . 1 . . . . 30 LYS CD . 16528 1 343 . 1 1 30 30 LYS CG C 13 25.26 0 . 1 . . . . 30 LYS CG . 16528 1 344 . 1 1 30 30 LYS N N 15 117.33 0 . 1 . . . . 30 LYS N . 16528 1 345 . 1 1 31 31 SER H H 1 10.16 0 . 1 . . . . 31 SER HN . 16528 1 346 . 1 1 31 31 SER HA H 1 4.92 0 . 1 . . . . 31 SER HA . 16528 1 347 . 1 1 31 31 SER HB2 H 1 4.09 0 . 2 . . . . 31 SER HB1 . 16528 1 348 . 1 1 31 31 SER HB3 H 1 3.85 0 . 2 . . . . 31 SER HB2 . 16528 1 349 . 1 1 31 31 SER CA C 13 56.21 0 . 1 . . . . 31 SER CA . 16528 1 350 . 1 1 31 31 SER CB C 13 63.37 0 . 1 . . . . 31 SER CB . 16528 1 351 . 1 1 31 31 SER N N 15 117.28 0 . 1 . . . . 31 SER N . 16528 1 352 . 1 1 32 32 PHE H H 1 8.19 0 . 1 . . . . 32 PHE HN . 16528 1 353 . 1 1 32 32 PHE HA H 1 4.08 0 . 1 . . . . 32 PHE HA . 16528 1 354 . 1 1 32 32 PHE HB2 H 1 3.14 0 . 2 . . . . 32 PHE HB1 . 16528 1 355 . 1 1 32 32 PHE HB3 H 1 3.14 0 . 2 . . . . 32 PHE HB2 . 16528 1 356 . 1 1 32 32 PHE HD1 H 1 7.18 0 . 3 . . . . 32 PHE HD1 . 16528 1 357 . 1 1 32 32 PHE HD2 H 1 7.18 0 . 3 . . . . 32 PHE HD2 . 16528 1 358 . 1 1 32 32 PHE HE1 H 1 6.98 0 . 3 . . . . 32 PHE HE1 . 16528 1 359 . 1 1 32 32 PHE HE2 H 1 6.98 0 . 3 . . . . 32 PHE HE2 . 16528 1 360 . 1 1 32 32 PHE HZ H 1 6.86 0 . 1 . . . . 32 PHE HZ . 16528 1 361 . 1 1 32 32 PHE CA C 13 63.34 0 . 1 . . . . 32 PHE CA . 16528 1 362 . 1 1 32 32 PHE CB C 13 39.55 0 . 1 . . . . 32 PHE CB . 16528 1 363 . 1 1 32 32 PHE CD1 C 13 131.71 0 . 3 . . . . 32 PHE CD1 . 16528 1 364 . 1 1 32 32 PHE CD2 C 13 131.71 0 . 3 . . . . 32 PHE CD2 . 16528 1 365 . 1 1 32 32 PHE CE1 C 13 130.83 0 . 3 . . . . 32 PHE CE1 . 16528 1 366 . 1 1 32 32 PHE CE2 C 13 130.83 0 . 3 . . . . 32 PHE CE2 . 16528 1 367 . 1 1 32 32 PHE CZ C 13 128.02 0 . 1 . . . . 32 PHE CZ . 16528 1 368 . 1 1 32 32 PHE N N 15 126.6 0 . 1 . . . . 32 PHE N . 16528 1 369 . 1 1 33 33 THR H H 1 8.62 0 . 1 . . . . 33 THR HN . 16528 1 370 . 1 1 33 33 THR HA H 1 4.52 0 . 1 . . . . 33 THR HA . 16528 1 371 . 1 1 33 33 THR HB H 1 4.19 0 . 1 . . . . 33 THR HB . 16528 1 372 . 1 1 33 33 THR HG21 H 1 1.26 0 . 1 . . . . 33 THR HG21 . 16528 1 373 . 1 1 33 33 THR HG22 H 1 1.26 0 . 1 . . . . 33 THR HG22 . 16528 1 374 . 1 1 33 33 THR HG23 H 1 1.26 0 . 1 . . . . 33 THR HG23 . 16528 1 375 . 1 1 33 33 THR CA C 13 63.59 0 . 1 . . . . 33 THR CA . 16528 1 376 . 1 1 33 33 THR CB C 13 69.26 0 . 1 . . . . 33 THR CB . 16528 1 377 . 1 1 33 33 THR CG2 C 13 22.1 0 . 1 . . . . 33 THR CG2 . 16528 1 378 . 1 1 33 33 THR N N 15 108.04 0 . 1 . . . . 33 THR N . 16528 1 379 . 1 1 34 34 ASP H H 1 7.97 0 . 1 . . . . 34 ASP HN . 16528 1 380 . 1 1 34 34 ASP HA H 1 4.61 0 . 1 . . . . 34 ASP HA . 16528 1 381 . 1 1 34 34 ASP HB2 H 1 2.77 0 . 2 . . . . 34 ASP HB1 . 16528 1 382 . 1 1 34 34 ASP HB3 H 1 2.43 0 . 2 . . . . 34 ASP HB2 . 16528 1 383 . 1 1 34 34 ASP CA C 13 56.81 0 . 1 . . . . 34 ASP CA . 16528 1 384 . 1 1 34 34 ASP CB C 13 41.32 0 . 1 . . . . 34 ASP CB . 16528 1 385 . 1 1 34 34 ASP N N 15 118.48 0 . 1 . . . . 34 ASP N . 16528 1 386 . 1 1 35 35 ASP H H 1 7.7 0 . 1 . . . . 35 ASP HN . 16528 1 387 . 1 1 35 35 ASP HA H 1 5.01 0 . 1 . . . . 35 ASP HA . 16528 1 388 . 1 1 35 35 ASP HB2 H 1 3.03 0 . 2 . . . . 35 ASP HB1 . 16528 1 389 . 1 1 35 35 ASP HB3 H 1 2.71 0 . 2 . . . . 35 ASP HB2 . 16528 1 390 . 1 1 35 35 ASP CA C 13 55.95 0 . 1 . . . . 35 ASP CA . 16528 1 391 . 1 1 35 35 ASP CB C 13 43.53 0 . 1 . . . . 35 ASP CB . 16528 1 392 . 1 1 35 35 ASP N N 15 114.14 0 . 1 . . . . 35 ASP N . 16528 1 393 . 1 1 36 36 LEU H H 1 7.46 0 . 1 . . . . 36 LEU HN . 16528 1 394 . 1 1 36 36 LEU HA H 1 4.37 0 . 1 . . . . 36 LEU HA . 16528 1 395 . 1 1 36 36 LEU HB2 H 1 2.28 0 . 2 . . . . 36 LEU HB1 . 16528 1 396 . 1 1 36 36 LEU HB3 H 1 1.6 0 . 2 . . . . 36 LEU HB2 . 16528 1 397 . 1 1 36 36 LEU HD11 H 1 0.58 0 . 2 . . . . 36 LEU HD11 . 16528 1 398 . 1 1 36 36 LEU HD12 H 1 0.58 0 . 2 . . . . 36 LEU HD12 . 16528 1 399 . 1 1 36 36 LEU HD13 H 1 0.58 0 . 2 . . . . 36 LEU HD13 . 16528 1 400 . 1 1 36 36 LEU HD21 H 1 0.76 0 . 2 . . . . 36 LEU HD21 . 16528 1 401 . 1 1 36 36 LEU HD22 H 1 0.76 0 . 2 . . . . 36 LEU HD22 . 16528 1 402 . 1 1 36 36 LEU HD23 H 1 0.76 0 . 2 . . . . 36 LEU HD23 . 16528 1 403 . 1 1 36 36 LEU HG H 1 1.46 0 . 1 . . . . 36 LEU HG . 16528 1 404 . 1 1 36 36 LEU CA C 13 54.7 0 . 1 . . . . 36 LEU CA . 16528 1 405 . 1 1 36 36 LEU CB C 13 41.19 0 . 1 . . . . 36 LEU CB . 16528 1 406 . 1 1 36 36 LEU CD1 C 13 26.19 0 . 2 . . . . 36 LEU CD1 . 16528 1 407 . 1 1 36 36 LEU CD2 C 13 23.07 0 . 2 . . . . 36 LEU CD2 . 16528 1 408 . 1 1 36 36 LEU CG C 13 26.97 0 . 1 . . . . 36 LEU CG . 16528 1 409 . 1 1 36 36 LEU N N 15 115.99 0 . 1 . . . . 36 LEU N . 16528 1 410 . 1 1 37 37 ASP H H 1 7.34 0 . 1 . . . . 37 ASP HN . 16528 1 411 . 1 1 37 37 ASP HA H 1 4.4 0 . 1 . . . . 37 ASP HA . 16528 1 412 . 1 1 37 37 ASP HB2 H 1 3.08 0 . 2 . . . . 37 ASP HB1 . 16528 1 413 . 1 1 37 37 ASP HB3 H 1 2.44 0 . 2 . . . . 37 ASP HB2 . 16528 1 414 . 1 1 37 37 ASP CA C 13 54.94 0 . 1 . . . . 37 ASP CA . 16528 1 415 . 1 1 37 37 ASP CB C 13 39.69 0 . 1 . . . . 37 ASP CB . 16528 1 416 . 1 1 37 37 ASP N N 15 113.62 0 . 1 . . . . 37 ASP N . 16528 1 417 . 1 1 38 38 VAL H H 1 8.02 0 . 1 . . . . 38 VAL HN . 16528 1 418 . 1 1 38 38 VAL HA H 1 3.95 0 . 1 . . . . 38 VAL HA . 16528 1 419 . 1 1 38 38 VAL HB H 1 1.87 0 . 1 . . . . 38 VAL HB . 16528 1 420 . 1 1 38 38 VAL HG11 H 1 0.95 0 . 2 . . . . 38 VAL HG11 . 16528 1 421 . 1 1 38 38 VAL HG12 H 1 0.95 0 . 2 . . . . 38 VAL HG12 . 16528 1 422 . 1 1 38 38 VAL HG13 H 1 0.95 0 . 2 . . . . 38 VAL HG13 . 16528 1 423 . 1 1 38 38 VAL HG21 H 1 0.95 0 . 2 . . . . 38 VAL HG21 . 16528 1 424 . 1 1 38 38 VAL HG22 H 1 0.95 0 . 2 . . . . 38 VAL HG22 . 16528 1 425 . 1 1 38 38 VAL HG23 H 1 0.95 0 . 2 . . . . 38 VAL HG23 . 16528 1 426 . 1 1 38 38 VAL CA C 13 63.11 0 . 1 . . . . 38 VAL CA . 16528 1 427 . 1 1 38 38 VAL CB C 13 31.79 0 . 1 . . . . 38 VAL CB . 16528 1 428 . 1 1 38 38 VAL CG1 C 13 22.48 0 . 2 . . . . 38 VAL CG1 . 16528 1 429 . 1 1 38 38 VAL CG2 C 13 22.48 0 . 2 . . . . 38 VAL CG2 . 16528 1 430 . 1 1 38 38 VAL N N 15 119.01 0 . 1 . . . . 38 VAL N . 16528 1 431 . 1 1 39 39 ASP H H 1 8.25 0 . 1 . . . . 39 ASP HN . 16528 1 432 . 1 1 39 39 ASP HA H 1 4.67 0 . 1 . . . . 39 ASP HA . 16528 1 433 . 1 1 39 39 ASP HB2 H 1 3.08 0 . 2 . . . . 39 ASP HB1 . 16528 1 434 . 1 1 39 39 ASP HB3 H 1 2.75 0 . 2 . . . . 39 ASP HB2 . 16528 1 435 . 1 1 39 39 ASP CA C 13 53.5 0 . 1 . . . . 39 ASP CA . 16528 1 436 . 1 1 39 39 ASP CB C 13 42.11 0 . 1 . . . . 39 ASP CB . 16528 1 437 . 1 1 39 39 ASP N N 15 126.58 0 . 1 . . . . 39 ASP N . 16528 1 438 . 1 1 40 40 SER H H 1 8.98 0 . 1 . . . . 40 SER HN . 16528 1 439 . 1 1 40 40 SER HA H 1 4.15 0 . 1 . . . . 40 SER HA . 16528 1 440 . 1 1 40 40 SER HB2 H 1 4.13 0 . 2 . . . . 40 SER HB1 . 16528 1 441 . 1 1 40 40 SER HB3 H 1 4.15 0 . 2 . . . . 40 SER HB2 . 16528 1 442 . 1 1 40 40 SER CA C 13 60.82 0 . 1 . . . . 40 SER CA . 16528 1 443 . 1 1 40 40 SER CB C 13 65.92 0 . 1 . . . . 40 SER CB . 16528 1 444 . 1 1 40 40 SER N N 15 114.86 0 . 1 . . . . 40 SER N . 16528 1 445 . 1 1 41 41 LEU H H 1 8.12 0 . 1 . . . . 41 LEU HN . 16528 1 446 . 1 1 41 41 LEU HA H 1 4.3 0 . 1 . . . . 41 LEU HA . 16528 1 447 . 1 1 41 41 LEU HB2 H 1 1.88 0 . 2 . . . . 41 LEU HB1 . 16528 1 448 . 1 1 41 41 LEU HB3 H 1 1.62 0 . 2 . . . . 41 LEU HB2 . 16528 1 449 . 1 1 41 41 LEU HD11 H 1 0.9 0 . 2 . . . . 41 LEU HD11 . 16528 1 450 . 1 1 41 41 LEU HD12 H 1 0.9 0 . 2 . . . . 41 LEU HD12 . 16528 1 451 . 1 1 41 41 LEU HD13 H 1 0.9 0 . 2 . . . . 41 LEU HD13 . 16528 1 452 . 1 1 41 41 LEU HD21 H 1 0.97 0 . 2 . . . . 41 LEU HD21 . 16528 1 453 . 1 1 41 41 LEU HD22 H 1 0.97 0 . 2 . . . . 41 LEU HD22 . 16528 1 454 . 1 1 41 41 LEU HD23 H 1 0.97 0 . 2 . . . . 41 LEU HD23 . 16528 1 455 . 1 1 41 41 LEU HG H 1 1.73 0 . 1 . . . . 41 LEU HG . 16528 1 456 . 1 1 41 41 LEU CA C 13 57.8 0 . 1 . . . . 41 LEU CA . 16528 1 457 . 1 1 41 41 LEU CB C 13 41.28 0 . 1 . . . . 41 LEU CB . 16528 1 458 . 1 1 41 41 LEU CD1 C 13 24 0 . 2 . . . . 41 LEU CD1 . 16528 1 459 . 1 1 41 41 LEU CD2 C 13 24.86 0 . 2 . . . . 41 LEU CD2 . 16528 1 460 . 1 1 41 41 LEU CG C 13 27.47 0 . 1 . . . . 41 LEU CG . 16528 1 461 . 1 1 41 41 LEU N N 15 122.44 0 . 1 . . . . 41 LEU N . 16528 1 462 . 1 1 42 42 SER H H 1 8.38 0 . 1 . . . . 42 SER HN . 16528 1 463 . 1 1 42 42 SER HA H 1 4.3 0 . 1 . . . . 42 SER HA . 16528 1 464 . 1 1 42 42 SER HB2 H 1 3.97 0 . 2 . . . . 42 SER HB1 . 16528 1 465 . 1 1 42 42 SER HB3 H 1 3.66 0 . 2 . . . . 42 SER HB2 . 16528 1 466 . 1 1 42 42 SER CA C 13 61.37 0 . 1 . . . . 42 SER CA . 16528 1 467 . 1 1 42 42 SER CB C 13 63.05 0 . 1 . . . . 42 SER CB . 16528 1 468 . 1 1 42 42 SER N N 15 117.36 0 . 1 . . . . 42 SER N . 16528 1 469 . 1 1 43 43 MET H H 1 8.31 0 . 1 . . . . 43 MET HN . 16528 1 470 . 1 1 43 43 MET HA H 1 3.95 0 . 1 . . . . 43 MET HA . 16528 1 471 . 1 1 43 43 MET HB2 H 1 2.09 0 . 2 . . . . 43 MET HB1 . 16528 1 472 . 1 1 43 43 MET HB3 H 1 1.92 0 . 2 . . . . 43 MET HB2 . 16528 1 473 . 1 1 43 43 MET HE1 H 1 1.54 0 . 1 . . . . 43 MET HE1 . 16528 1 474 . 1 1 43 43 MET HE2 H 1 1.54 0 . 1 . . . . 43 MET HE2 . 16528 1 475 . 1 1 43 43 MET HE3 H 1 1.54 0 . 1 . . . . 43 MET HE3 . 16528 1 476 . 1 1 43 43 MET HG2 H 1 2.35 0 . 2 . . . . 43 MET HG1 . 16528 1 477 . 1 1 43 43 MET HG3 H 1 2.28 0 . 2 . . . . 43 MET HG2 . 16528 1 478 . 1 1 43 43 MET CA C 13 58.22 0 . 1 . . . . 43 MET CA . 16528 1 479 . 1 1 43 43 MET CB C 13 31.14 0 . 1 . . . . 43 MET CB . 16528 1 480 . 1 1 43 43 MET CE C 13 16.89 0 . 1 . . . . 43 MET CE . 16528 1 481 . 1 1 43 43 MET CG C 13 31.43 0 . 1 . . . . 43 MET CG . 16528 1 482 . 1 1 43 43 MET N N 15 120.31 0 . 1 . . . . 43 MET N . 16528 1 483 . 1 1 44 44 VAL H H 1 7.29 0 . 1 . . . . 44 VAL HN . 16528 1 484 . 1 1 44 44 VAL HA H 1 3.59 0 . 1 . . . . 44 VAL HA . 16528 1 485 . 1 1 44 44 VAL HB H 1 2.2 0 . 1 . . . . 44 VAL HB . 16528 1 486 . 1 1 44 44 VAL HG11 H 1 0.97 0 . 2 . . . . 44 VAL HG11 . 16528 1 487 . 1 1 44 44 VAL HG12 H 1 0.97 0 . 2 . . . . 44 VAL HG12 . 16528 1 488 . 1 1 44 44 VAL HG13 H 1 0.97 0 . 2 . . . . 44 VAL HG13 . 16528 1 489 . 1 1 44 44 VAL HG21 H 1 1.11 0 . 2 . . . . 44 VAL HG21 . 16528 1 490 . 1 1 44 44 VAL HG22 H 1 1.11 0 . 2 . . . . 44 VAL HG22 . 16528 1 491 . 1 1 44 44 VAL HG23 H 1 1.11 0 . 2 . . . . 44 VAL HG23 . 16528 1 492 . 1 1 44 44 VAL CA C 13 66.54 0 . 1 . . . . 44 VAL CA . 16528 1 493 . 1 1 44 44 VAL CB C 13 32.08 0 . 1 . . . . 44 VAL CB . 16528 1 494 . 1 1 44 44 VAL CG1 C 13 21.29 0 . 2 . . . . 44 VAL CG1 . 16528 1 495 . 1 1 44 44 VAL CG2 C 13 22.25 0 . 2 . . . . 44 VAL CG2 . 16528 1 496 . 1 1 44 44 VAL N N 15 117.39 0 . 1 . . . . 44 VAL N . 16528 1 497 . 1 1 45 45 GLU H H 1 6.99 0 . 1 . . . . 45 GLU HN . 16528 1 498 . 1 1 45 45 GLU HA H 1 4.06 0 . 1 . . . . 45 GLU HA . 16528 1 499 . 1 1 45 45 GLU HB2 H 1 2.29 0 . 2 . . . . 45 GLU HB1 . 16528 1 500 . 1 1 45 45 GLU HB3 H 1 2.15 0 . 2 . . . . 45 GLU HB2 . 16528 1 501 . 1 1 45 45 GLU HG2 H 1 2.44 0 . 2 . . . . 45 GLU HG1 . 16528 1 502 . 1 1 45 45 GLU HG3 H 1 2.28 0 . 2 . . . . 45 GLU HG2 . 16528 1 503 . 1 1 45 45 GLU CA C 13 58.87 0 . 1 . . . . 45 GLU CA . 16528 1 504 . 1 1 45 45 GLU CB C 13 29.63 0 . 1 . . . . 45 GLU CB . 16528 1 505 . 1 1 45 45 GLU CG C 13 36.28 0 . 1 . . . . 45 GLU CG . 16528 1 506 . 1 1 45 45 GLU N N 15 117.28 0 . 1 . . . . 45 GLU N . 16528 1 507 . 1 1 46 46 VAL H H 1 8.05 0 . 1 . . . . 46 VAL HN . 16528 1 508 . 1 1 46 46 VAL HA H 1 3.42 0 . 1 . . . . 46 VAL HA . 16528 1 509 . 1 1 46 46 VAL HB H 1 2.27 0 . 1 . . . . 46 VAL HB . 16528 1 510 . 1 1 46 46 VAL HG11 H 1 0.67 0 . 2 . . . . 46 VAL HG11 . 16528 1 511 . 1 1 46 46 VAL HG12 H 1 0.67 0 . 2 . . . . 46 VAL HG12 . 16528 1 512 . 1 1 46 46 VAL HG13 H 1 0.67 0 . 2 . . . . 46 VAL HG13 . 16528 1 513 . 1 1 46 46 VAL HG21 H 1 0.98 0 . 2 . . . . 46 VAL HG21 . 16528 1 514 . 1 1 46 46 VAL HG22 H 1 0.98 0 . 2 . . . . 46 VAL HG22 . 16528 1 515 . 1 1 46 46 VAL HG23 H 1 0.98 0 . 2 . . . . 46 VAL HG23 . 16528 1 516 . 1 1 46 46 VAL CA C 13 66.11 0 . 1 . . . . 46 VAL CA . 16528 1 517 . 1 1 46 46 VAL CB C 13 31.61 0 . 1 . . . . 46 VAL CB . 16528 1 518 . 1 1 46 46 VAL CG1 C 13 20.84 0 . 2 . . . . 46 VAL CG1 . 16528 1 519 . 1 1 46 46 VAL CG2 C 13 23.06 0 . 2 . . . . 46 VAL CG2 . 16528 1 520 . 1 1 46 46 VAL N N 15 121.25 0 . 1 . . . . 46 VAL N . 16528 1 521 . 1 1 47 47 VAL H H 1 7.93 0 . 1 . . . . 47 VAL HN . 16528 1 522 . 1 1 47 47 VAL HA H 1 3.3 0 . 1 . . . . 47 VAL HA . 16528 1 523 . 1 1 47 47 VAL HB H 1 2.21 0 . 1 . . . . 47 VAL HB . 16528 1 524 . 1 1 47 47 VAL HG11 H 1 0.86 0 . 2 . . . . 47 VAL HG11 . 16528 1 525 . 1 1 47 47 VAL HG12 H 1 0.86 0 . 2 . . . . 47 VAL HG12 . 16528 1 526 . 1 1 47 47 VAL HG13 H 1 0.86 0 . 2 . . . . 47 VAL HG13 . 16528 1 527 . 1 1 47 47 VAL HG21 H 1 0.91 0 . 2 . . . . 47 VAL HG21 . 16528 1 528 . 1 1 47 47 VAL HG22 H 1 0.91 0 . 2 . . . . 47 VAL HG22 . 16528 1 529 . 1 1 47 47 VAL HG23 H 1 0.91 0 . 2 . . . . 47 VAL HG23 . 16528 1 530 . 1 1 47 47 VAL CA C 13 68.15 0 . 1 . . . . 47 VAL CA . 16528 1 531 . 1 1 47 47 VAL CB C 13 31.78 0 . 1 . . . . 47 VAL CB . 16528 1 532 . 1 1 47 47 VAL CG1 C 13 21.98 0 . 2 . . . . 47 VAL CG1 . 16528 1 533 . 1 1 47 47 VAL CG2 C 13 24.21 0 . 2 . . . . 47 VAL CG2 . 16528 1 534 . 1 1 47 47 VAL N N 15 119.04 0 . 1 . . . . 47 VAL N . 16528 1 535 . 1 1 48 48 VAL H H 1 7.81 0 . 1 . . . . 48 VAL HN . 16528 1 536 . 1 1 48 48 VAL HA H 1 3.93 0 . 1 . . . . 48 VAL HA . 16528 1 537 . 1 1 48 48 VAL HB H 1 2.06 0 . 1 . . . . 48 VAL HB . 16528 1 538 . 1 1 48 48 VAL HG11 H 1 0.99 0 . 2 . . . . 48 VAL HG11 . 16528 1 539 . 1 1 48 48 VAL HG12 H 1 0.99 0 . 2 . . . . 48 VAL HG12 . 16528 1 540 . 1 1 48 48 VAL HG13 H 1 0.99 0 . 2 . . . . 48 VAL HG13 . 16528 1 541 . 1 1 48 48 VAL HG21 H 1 1.1 0 . 2 . . . . 48 VAL HG21 . 16528 1 542 . 1 1 48 48 VAL HG22 H 1 1.1 0 . 2 . . . . 48 VAL HG22 . 16528 1 543 . 1 1 48 48 VAL HG23 H 1 1.1 0 . 2 . . . . 48 VAL HG23 . 16528 1 544 . 1 1 48 48 VAL CA C 13 66.1 0 . 1 . . . . 48 VAL CA . 16528 1 545 . 1 1 48 48 VAL CB C 13 32.07 0 . 1 . . . . 48 VAL CB . 16528 1 546 . 1 1 48 48 VAL CG1 C 13 21.24 0 . 2 . . . . 48 VAL CG1 . 16528 1 547 . 1 1 48 48 VAL CG2 C 13 22.64 0 . 2 . . . . 48 VAL CG2 . 16528 1 548 . 1 1 48 48 VAL N N 15 117.73 0 . 1 . . . . 48 VAL N . 16528 1 549 . 1 1 49 49 ALA H H 1 7.91 0 . 1 . . . . 49 ALA HN . 16528 1 550 . 1 1 49 49 ALA HA H 1 4.23 0 . 1 . . . . 49 ALA HA . 16528 1 551 . 1 1 49 49 ALA HB1 H 1 1.52 0 . 1 . . . . 49 ALA HB1 . 16528 1 552 . 1 1 49 49 ALA HB2 H 1 1.52 0 . 1 . . . . 49 ALA HB2 . 16528 1 553 . 1 1 49 49 ALA HB3 H 1 1.52 0 . 1 . . . . 49 ALA HB3 . 16528 1 554 . 1 1 49 49 ALA CA C 13 54.83 0 . 1 . . . . 49 ALA CA . 16528 1 555 . 1 1 49 49 ALA CB C 13 19.37 0 . 1 . . . . 49 ALA CB . 16528 1 556 . 1 1 49 49 ALA N N 15 120.92 0 . 1 . . . . 49 ALA N . 16528 1 557 . 1 1 50 50 ALA H H 1 8.78 0 . 1 . . . . 50 ALA HN . 16528 1 558 . 1 1 50 50 ALA HA H 1 3.94 0 . 1 . . . . 50 ALA HA . 16528 1 559 . 1 1 50 50 ALA HB1 H 1 1.49 0 . 1 . . . . 50 ALA HB1 . 16528 1 560 . 1 1 50 50 ALA HB2 H 1 1.49 0 . 1 . . . . 50 ALA HB2 . 16528 1 561 . 1 1 50 50 ALA HB3 H 1 1.49 0 . 1 . . . . 50 ALA HB3 . 16528 1 562 . 1 1 50 50 ALA CA C 13 55.61 0 . 1 . . . . 50 ALA CA . 16528 1 563 . 1 1 50 50 ALA CB C 13 18.39 0 . 1 . . . . 50 ALA CB . 16528 1 564 . 1 1 50 50 ALA N N 15 123.01 0 . 1 . . . . 50 ALA N . 16528 1 565 . 1 1 51 51 GLU H H 1 8.84 0 . 1 . . . . 51 GLU HN . 16528 1 566 . 1 1 51 51 GLU HA H 1 4.17 0 . 1 . . . . 51 GLU HA . 16528 1 567 . 1 1 51 51 GLU HB2 H 1 2.46 0 . 2 . . . . 51 GLU HB1 . 16528 1 568 . 1 1 51 51 GLU HB3 H 1 2.1 0 . 2 . . . . 51 GLU HB2 . 16528 1 569 . 1 1 51 51 GLU HG2 H 1 2.83 0 . 2 . . . . 51 GLU HG1 . 16528 1 570 . 1 1 51 51 GLU HG3 H 1 2.29 0 . 2 . . . . 51 GLU HG2 . 16528 1 571 . 1 1 51 51 GLU CA C 13 60.23 0 . 1 . . . . 51 GLU CA . 16528 1 572 . 1 1 51 51 GLU CB C 13 30.3 0 . 1 . . . . 51 GLU CB . 16528 1 573 . 1 1 51 51 GLU CG C 13 37.35 0 . 1 . . . . 51 GLU CG . 16528 1 574 . 1 1 51 51 GLU N N 15 119.23 0 . 1 . . . . 51 GLU N . 16528 1 575 . 1 1 52 52 GLU H H 1 7.74 0 . 1 . . . . 52 GLU HN . 16528 1 576 . 1 1 52 52 GLU HA H 1 4.11 0 . 1 . . . . 52 GLU HA . 16528 1 577 . 1 1 52 52 GLU HB2 H 1 2.13 0 . 2 . . . . 52 GLU HB1 . 16528 1 578 . 1 1 52 52 GLU HB3 H 1 2.04 0 . 2 . . . . 52 GLU HB2 . 16528 1 579 . 1 1 52 52 GLU HG2 H 1 2.45 0 . 2 . . . . 52 GLU HG1 . 16528 1 580 . 1 1 52 52 GLU HG3 H 1 2.23 0 . 2 . . . . 52 GLU HG2 . 16528 1 581 . 1 1 52 52 GLU CA C 13 58.61 0 . 1 . . . . 52 GLU CA . 16528 1 582 . 1 1 52 52 GLU CB C 13 29.67 0 . 1 . . . . 52 GLU CB . 16528 1 583 . 1 1 52 52 GLU N N 15 116.44 0 . 1 . . . . 52 GLU N . 16528 1 584 . 1 1 53 53 ARG H H 1 8.19 0 . 1 . . . . 53 ARG HN . 16528 1 585 . 1 1 53 53 ARG HA H 1 3.91 0 . 1 . . . . 53 ARG HA . 16528 1 586 . 1 1 53 53 ARG HB2 H 1 1.62 0 . 2 . . . . 53 ARG HB1 . 16528 1 587 . 1 1 53 53 ARG HB3 H 1 1.08 0 . 2 . . . . 53 ARG HB2 . 16528 1 588 . 1 1 53 53 ARG HD2 H 1 2.87 0 . 2 . . . . 53 ARG HD1 . 16528 1 589 . 1 1 53 53 ARG HD3 H 1 2.69 0 . 2 . . . . 53 ARG HD2 . 16528 1 590 . 1 1 53 53 ARG HG2 H 1 0.84 0 . 2 . . . . 53 ARG HG1 . 16528 1 591 . 1 1 53 53 ARG HG3 H 1 0.66 0 . 2 . . . . 53 ARG HG2 . 16528 1 592 . 1 1 53 53 ARG CA C 13 58.45 0 . 1 . . . . 53 ARG CA . 16528 1 593 . 1 1 53 53 ARG CB C 13 30.59 0 . 1 . . . . 53 ARG CB . 16528 1 594 . 1 1 53 53 ARG CD C 13 43.24 0 . 1 . . . . 53 ARG CD . 16528 1 595 . 1 1 53 53 ARG CG C 13 27.02 0 . 1 . . . . 53 ARG CG . 16528 1 596 . 1 1 53 53 ARG N N 15 118.73 0 . 1 . . . . 53 ARG N . 16528 1 597 . 1 1 54 54 PHE H H 1 8.13 0 . 1 . . . . 54 PHE HN . 16528 1 598 . 1 1 54 54 PHE HA H 1 4.84 0 . 1 . . . . 54 PHE HA . 16528 1 599 . 1 1 54 54 PHE HB2 H 1 3.43 0 . 2 . . . . 54 PHE HB1 . 16528 1 600 . 1 1 54 54 PHE HB3 H 1 2.74 0 . 2 . . . . 54 PHE HB2 . 16528 1 601 . 1 1 54 54 PHE HD1 H 1 7.46 0 . 3 . . . . 54 PHE HD1 . 16528 1 602 . 1 1 54 54 PHE HD2 H 1 7.46 0 . 3 . . . . 54 PHE HD2 . 16528 1 603 . 1 1 54 54 PHE HE1 H 1 7.12 0 . 3 . . . . 54 PHE HE1 . 16528 1 604 . 1 1 54 54 PHE HE2 H 1 7.12 0 . 3 . . . . 54 PHE HE2 . 16528 1 605 . 1 1 54 54 PHE HZ H 1 7.46 0 . 1 . . . . 54 PHE HZ . 16528 1 606 . 1 1 54 54 PHE CA C 13 57.49 0 . 1 . . . . 54 PHE CA . 16528 1 607 . 1 1 54 54 PHE CB C 13 39.56 0 . 1 . . . . 54 PHE CB . 16528 1 608 . 1 1 54 54 PHE CD1 C 13 132.11 0 . 3 . . . . 54 PHE CD1 . 16528 1 609 . 1 1 54 54 PHE CD2 C 13 132.11 0 . 3 . . . . 54 PHE CD2 . 16528 1 610 . 1 1 54 54 PHE CE1 C 13 129.93 0 . 3 . . . . 54 PHE CE1 . 16528 1 611 . 1 1 54 54 PHE CE2 C 13 129.93 0 . 3 . . . . 54 PHE CE2 . 16528 1 612 . 1 1 54 54 PHE CZ C 13 129.89 0 . 1 . . . . 54 PHE CZ . 16528 1 613 . 1 1 54 54 PHE N N 15 112.6 0 . 1 . . . . 54 PHE N . 16528 1 614 . 1 1 55 55 ASP H H 1 7.82 0 . 1 . . . . 55 ASP HN . 16528 1 615 . 1 1 55 55 ASP HA H 1 4.48 0 . 1 . . . . 55 ASP HA . 16528 1 616 . 1 1 55 55 ASP HB2 H 1 3.25 0 . 2 . . . . 55 ASP HB1 . 16528 1 617 . 1 1 55 55 ASP HB3 H 1 2.54 0 . 2 . . . . 55 ASP HB2 . 16528 1 618 . 1 1 55 55 ASP CA C 13 55.13 0 . 1 . . . . 55 ASP CA . 16528 1 619 . 1 1 55 55 ASP CB C 13 39.6 0 . 1 . . . . 55 ASP CB . 16528 1 620 . 1 1 55 55 ASP N N 15 120.22 0 . 1 . . . . 55 ASP N . 16528 1 621 . 1 1 56 56 VAL H H 1 7.82 0 . 1 . . . . 56 VAL HN . 16528 1 622 . 1 1 56 56 VAL HA H 1 4.67 0 . 1 . . . . 56 VAL HA . 16528 1 623 . 1 1 56 56 VAL HB H 1 2 0 . 1 . . . . 56 VAL HB . 16528 1 624 . 1 1 56 56 VAL HG11 H 1 0.92 0 . 2 . . . . 56 VAL HG11 . 16528 1 625 . 1 1 56 56 VAL HG12 H 1 0.92 0 . 2 . . . . 56 VAL HG12 . 16528 1 626 . 1 1 56 56 VAL HG13 H 1 0.92 0 . 2 . . . . 56 VAL HG13 . 16528 1 627 . 1 1 56 56 VAL HG21 H 1 0.96 0 . 2 . . . . 56 VAL HG21 . 16528 1 628 . 1 1 56 56 VAL HG22 H 1 0.96 0 . 2 . . . . 56 VAL HG22 . 16528 1 629 . 1 1 56 56 VAL HG23 H 1 0.96 0 . 2 . . . . 56 VAL HG23 . 16528 1 630 . 1 1 56 56 VAL CA C 13 59.39 0 . 1 . . . . 56 VAL CA . 16528 1 631 . 1 1 56 56 VAL CB C 13 36.26 0 . 1 . . . . 56 VAL CB . 16528 1 632 . 1 1 56 56 VAL CG1 C 13 20.79 0 . 2 . . . . 56 VAL CG1 . 16528 1 633 . 1 1 56 56 VAL CG2 C 13 21.83 0 . 2 . . . . 56 VAL CG2 . 16528 1 634 . 1 1 56 56 VAL N N 15 113.06 0 . 1 . . . . 56 VAL N . 16528 1 635 . 1 1 57 57 LYS H H 1 8.18 0 . 1 . . . . 57 LYS HN . 16528 1 636 . 1 1 57 57 LYS HA H 1 4.71 0 . 1 . . . . 57 LYS HA . 16528 1 637 . 1 1 57 57 LYS HB2 H 1 1.68 0 . 2 . . . . 57 LYS HB1 . 16528 1 638 . 1 1 57 57 LYS HB3 H 1 1.68 0 . 2 . . . . 57 LYS HB2 . 16528 1 639 . 1 1 57 57 LYS HG2 H 1 1.35 0 . 2 . . . . 57 LYS HG1 . 16528 1 640 . 1 1 57 57 LYS HG3 H 1 1.35 0 . 2 . . . . 57 LYS HG2 . 16528 1 641 . 1 1 57 57 LYS CA C 13 54.19 0 . 1 . . . . 57 LYS CA . 16528 1 642 . 1 1 57 57 LYS CB C 13 33.54 0 . 1 . . . . 57 LYS CB . 16528 1 643 . 1 1 57 57 LYS N N 15 122.36 0 . 1 . . . . 57 LYS N . 16528 1 644 . 1 1 58 58 ILE H H 1 9.87 0 . 1 . . . . 58 ILE HN . 16528 1 645 . 1 1 58 58 ILE HA H 1 4.5 0 . 1 . . . . 58 ILE HA . 16528 1 646 . 1 1 58 58 ILE HB H 1 1.69 0 . 1 . . . . 58 ILE HB . 16528 1 647 . 1 1 58 58 ILE HD11 H 1 0.59 0 . 1 . . . . 58 ILE HD11 . 16528 1 648 . 1 1 58 58 ILE HD12 H 1 0.59 0 . 1 . . . . 58 ILE HD12 . 16528 1 649 . 1 1 58 58 ILE HD13 H 1 0.59 0 . 1 . . . . 58 ILE HD13 . 16528 1 650 . 1 1 58 58 ILE HG12 H 1 1.54 0 . 2 . . . . 58 ILE HG11 . 16528 1 651 . 1 1 58 58 ILE HG13 H 1 0.85 0 . 2 . . . . 58 ILE HG12 . 16528 1 652 . 1 1 58 58 ILE HG21 H 1 0.34 0 . 1 . . . . 58 ILE HG21 . 16528 1 653 . 1 1 58 58 ILE HG22 H 1 0.34 0 . 1 . . . . 58 ILE HG22 . 16528 1 654 . 1 1 58 58 ILE HG23 H 1 0.34 0 . 1 . . . . 58 ILE HG23 . 16528 1 655 . 1 1 58 58 ILE CA C 13 58.37 0 . 1 . . . . 58 ILE CA . 16528 1 656 . 1 1 58 58 ILE CB C 13 38.27 0 . 1 . . . . 58 ILE CB . 16528 1 657 . 1 1 58 58 ILE CD1 C 13 13.33 0 . 1 . . . . 58 ILE CD1 . 16528 1 658 . 1 1 58 58 ILE CG1 C 13 26.94 0 . 1 . . . . 58 ILE CG1 . 16528 1 659 . 1 1 58 58 ILE CG2 C 13 17.17 0 . 1 . . . . 58 ILE CG2 . 16528 1 660 . 1 1 58 58 ILE N N 15 126.69 0 . 1 . . . . 58 ILE N . 16528 1 661 . 1 1 59 59 PRO HA H 1 4.4 0 . 1 . . . . 59 PRO HA . 16528 1 662 . 1 1 59 59 PRO HB2 H 1 2.39 0 . 2 . . . . 59 PRO HB1 . 16528 1 663 . 1 1 59 59 PRO HB3 H 1 1.93 0 . 2 . . . . 59 PRO HB2 . 16528 1 664 . 1 1 59 59 PRO HD2 H 1 3.82 0 . 2 . . . . 59 PRO HD1 . 16528 1 665 . 1 1 59 59 PRO HD3 H 1 3.82 0 . 2 . . . . 59 PRO HD2 . 16528 1 666 . 1 1 59 59 PRO HG2 H 1 1.98 0 . 2 . . . . 59 PRO HG1 . 16528 1 667 . 1 1 59 59 PRO HG3 H 1 1.93 0 . 2 . . . . 59 PRO HG2 . 16528 1 668 . 1 1 59 59 PRO CA C 13 62.77 0 . 1 . . . . 59 PRO CA . 16528 1 669 . 1 1 59 59 PRO CB C 13 33.11 0 . 1 . . . . 59 PRO CB . 16528 1 670 . 1 1 59 59 PRO CD C 13 51.32 0 . 1 . . . . 59 PRO CD . 16528 1 671 . 1 1 59 59 PRO CG C 13 28.27 0 . 1 . . . . 59 PRO CG . 16528 1 672 . 1 1 60 60 ASP H H 1 8.64 0 . 1 . . . . 60 ASP HN . 16528 1 673 . 1 1 60 60 ASP HA H 1 4.2 0 . 1 . . . . 60 ASP HA . 16528 1 674 . 1 1 60 60 ASP HB2 H 1 2.6 0 . 2 . . . . 60 ASP HB1 . 16528 1 675 . 1 1 60 60 ASP HB3 H 1 2.6 0 . 2 . . . . 60 ASP HB2 . 16528 1 676 . 1 1 60 60 ASP CA C 13 57.79 0 . 1 . . . . 60 ASP CA . 16528 1 677 . 1 1 60 60 ASP CB C 13 40.72 0 . 1 . . . . 60 ASP CB . 16528 1 678 . 1 1 60 60 ASP N N 15 122.59 0 . 1 . . . . 60 ASP N . 16528 1 679 . 1 1 61 61 ASP H H 1 8.66 0 . 1 . . . . 61 ASP HN . 16528 1 680 . 1 1 61 61 ASP HA H 1 4.32 0 . 1 . . . . 61 ASP HA . 16528 1 681 . 1 1 61 61 ASP HB2 H 1 2.64 0 . 2 . . . . 61 ASP HB1 . 16528 1 682 . 1 1 61 61 ASP HB3 H 1 2.48 0 . 2 . . . . 61 ASP HB2 . 16528 1 683 . 1 1 61 61 ASP CA C 13 56.74 0 . 1 . . . . 61 ASP CA . 16528 1 684 . 1 1 61 61 ASP CB C 13 40.43 0 . 1 . . . . 61 ASP CB . 16528 1 685 . 1 1 61 61 ASP N N 15 115.24 0 . 1 . . . . 61 ASP N . 16528 1 686 . 1 1 62 62 ASP H H 1 7.48 0 . 1 . . . . 62 ASP HN . 16528 1 687 . 1 1 62 62 ASP HA H 1 4.65 0 . 1 . . . . 62 ASP HA . 16528 1 688 . 1 1 62 62 ASP HB2 H 1 2.42 0 . 2 . . . . 62 ASP HB1 . 16528 1 689 . 1 1 62 62 ASP HB3 H 1 2.42 0 . 2 . . . . 62 ASP HB2 . 16528 1 690 . 1 1 62 62 ASP CA C 13 55.65 0 . 1 . . . . 62 ASP CA . 16528 1 691 . 1 1 62 62 ASP CB C 13 41.09 0 . 1 . . . . 62 ASP CB . 16528 1 692 . 1 1 62 62 ASP N N 15 116.85 0 . 1 . . . . 62 ASP N . 16528 1 693 . 1 1 63 63 VAL H H 1 7.6 0 . 1 . . . . 63 VAL HN . 16528 1 694 . 1 1 63 63 VAL HA H 1 3.23 0 . 1 . . . . 63 VAL HA . 16528 1 695 . 1 1 63 63 VAL HB H 1 1.99 0 . 1 . . . . 63 VAL HB . 16528 1 696 . 1 1 63 63 VAL HG11 H 1 0.83 0 . 2 . . . . 63 VAL HG11 . 16528 1 697 . 1 1 63 63 VAL HG12 H 1 0.83 0 . 2 . . . . 63 VAL HG12 . 16528 1 698 . 1 1 63 63 VAL HG13 H 1 0.83 0 . 2 . . . . 63 VAL HG13 . 16528 1 699 . 1 1 63 63 VAL HG21 H 1 0.89 0 . 2 . . . . 63 VAL HG21 . 16528 1 700 . 1 1 63 63 VAL HG22 H 1 0.89 0 . 2 . . . . 63 VAL HG22 . 16528 1 701 . 1 1 63 63 VAL HG23 H 1 0.89 0 . 2 . . . . 63 VAL HG23 . 16528 1 702 . 1 1 63 63 VAL CA C 13 65.96 0 . 1 . . . . 63 VAL CA . 16528 1 703 . 1 1 63 63 VAL CB C 13 31.92 0 . 1 . . . . 63 VAL CB . 16528 1 704 . 1 1 63 63 VAL CG1 C 13 21.81 0 . 2 . . . . 63 VAL CG1 . 16528 1 705 . 1 1 63 63 VAL CG2 C 13 23.39 0 . 2 . . . . 63 VAL CG2 . 16528 1 706 . 1 1 63 63 VAL N N 15 120.07 0 . 1 . . . . 63 VAL N . 16528 1 707 . 1 1 64 64 LYS H H 1 7.03 0 . 1 . . . . 64 LYS HN . 16528 1 708 . 1 1 64 64 LYS HA H 1 4.05 0 . 1 . . . . 64 LYS HA . 16528 1 709 . 1 1 64 64 LYS HB2 H 1 1.82 0 . 2 . . . . 64 LYS HB1 . 16528 1 710 . 1 1 64 64 LYS HB3 H 1 1.76 0 . 2 . . . . 64 LYS HB2 . 16528 1 711 . 1 1 64 64 LYS HD2 H 1 1.66 0 . 2 . . . . 64 LYS HD1 . 16528 1 712 . 1 1 64 64 LYS HD3 H 1 1.66 0 . 2 . . . . 64 LYS HD2 . 16528 1 713 . 1 1 64 64 LYS HG2 H 1 1.39 0 . 2 . . . . 64 LYS HG1 . 16528 1 714 . 1 1 64 64 LYS HG3 H 1 1.39 0 . 2 . . . . 64 LYS HG2 . 16528 1 715 . 1 1 64 64 LYS CA C 13 58.14 0 . 1 . . . . 64 LYS CA . 16528 1 716 . 1 1 64 64 LYS CB C 13 32.08 0 . 1 . . . . 64 LYS CB . 16528 1 717 . 1 1 64 64 LYS CG C 13 24.62 0 . 1 . . . . 64 LYS CG . 16528 1 718 . 1 1 64 64 LYS N N 15 113.71 0 . 1 . . . . 64 LYS N . 16528 1 719 . 1 1 65 65 ASN H H 1 7.27 0 . 1 . . . . 65 ASN HN . 16528 1 720 . 1 1 65 65 ASN HA H 1 4.88 0 . 1 . . . . 65 ASN HA . 16528 1 721 . 1 1 65 65 ASN HB2 H 1 3.04 0 . 2 . . . . 65 ASN HB1 . 16528 1 722 . 1 1 65 65 ASN HB3 H 1 2.72 0 . 2 . . . . 65 ASN HB2 . 16528 1 723 . 1 1 65 65 ASN HD21 H 1 6.99 0 . 2 . . . . 65 ASN HD21 . 16528 1 724 . 1 1 65 65 ASN HD22 H 1 7.72 0 . 2 . . . . 65 ASN HD22 . 16528 1 725 . 1 1 65 65 ASN CB C 13 39.52 0 . 1 . . . . 65 ASN CB . 16528 1 726 . 1 1 65 65 ASN N N 15 113.83 0 . 1 . . . . 65 ASN N . 16528 1 727 . 1 1 65 65 ASN ND2 N 15 114.27 0 . 1 . . . . 65 ASN ND2 . 16528 1 728 . 1 1 66 66 LEU H H 1 7.71 0 . 1 . . . . 66 LEU HN . 16528 1 729 . 1 1 66 66 LEU HA H 1 4.46 0 . 1 . . . . 66 LEU HA . 16528 1 730 . 1 1 66 66 LEU HB2 H 1 2.2 0 . 2 . . . . 66 LEU HB1 . 16528 1 731 . 1 1 66 66 LEU HB3 H 1 0.92 0 . 2 . . . . 66 LEU HB2 . 16528 1 732 . 1 1 66 66 LEU HD11 H 1 0.41 0 . 2 . . . . 66 LEU HD11 . 16528 1 733 . 1 1 66 66 LEU HD12 H 1 0.41 0 . 2 . . . . 66 LEU HD12 . 16528 1 734 . 1 1 66 66 LEU HD13 H 1 0.41 0 . 2 . . . . 66 LEU HD13 . 16528 1 735 . 1 1 66 66 LEU HD21 H 1 0.61 0 . 2 . . . . 66 LEU HD21 . 16528 1 736 . 1 1 66 66 LEU HD22 H 1 0.61 0 . 2 . . . . 66 LEU HD22 . 16528 1 737 . 1 1 66 66 LEU HD23 H 1 0.61 0 . 2 . . . . 66 LEU HD23 . 16528 1 738 . 1 1 66 66 LEU HG H 1 1.79 0 . 1 . . . . 66 LEU HG . 16528 1 739 . 1 1 66 66 LEU CA C 13 53.61 0 . 1 . . . . 66 LEU CA . 16528 1 740 . 1 1 66 66 LEU CB C 13 39.67 0 . 1 . . . . 66 LEU CB . 16528 1 741 . 1 1 66 66 LEU CD1 C 13 25.75 0 . 2 . . . . 66 LEU CD1 . 16528 1 742 . 1 1 66 66 LEU CD2 C 13 22.92 0 . 2 . . . . 66 LEU CD2 . 16528 1 743 . 1 1 66 66 LEU CG C 13 25.85 0 . 1 . . . . 66 LEU CG . 16528 1 744 . 1 1 66 66 LEU N N 15 122.98 0 . 1 . . . . 66 LEU N . 16528 1 745 . 1 1 67 67 LYS H H 1 8.21 0 . 1 . . . . 67 LYS HN . 16528 1 746 . 1 1 67 67 LYS HA H 1 4.48 0 . 1 . . . . 67 LYS HA . 16528 1 747 . 1 1 67 67 LYS HB2 H 1 2.04 0 . 2 . . . . 67 LYS HB1 . 16528 1 748 . 1 1 67 67 LYS HB3 H 1 2.04 0 . 2 . . . . 67 LYS HB2 . 16528 1 749 . 1 1 67 67 LYS HD2 H 1 1.76 0 . 2 . . . . 67 LYS HD1 . 16528 1 750 . 1 1 67 67 LYS HD3 H 1 1.76 0 . 2 . . . . 67 LYS HD2 . 16528 1 751 . 1 1 67 67 LYS HE2 H 1 3.06 0 . 2 . . . . 67 LYS HE1 . 16528 1 752 . 1 1 67 67 LYS HE3 H 1 3.06 0 . 2 . . . . 67 LYS HE2 . 16528 1 753 . 1 1 67 67 LYS HG2 H 1 1.56 0 . 2 . . . . 67 LYS HG1 . 16528 1 754 . 1 1 67 67 LYS HG3 H 1 1.45 0 . 2 . . . . 67 LYS HG2 . 16528 1 755 . 1 1 67 67 LYS CA C 13 58.41 0 . 1 . . . . 67 LYS CA . 16528 1 756 . 1 1 67 67 LYS CB C 13 34.36 0 . 1 . . . . 67 LYS CB . 16528 1 757 . 1 1 67 67 LYS CD C 13 29.48 0 . 1 . . . . 67 LYS CD . 16528 1 758 . 1 1 67 67 LYS CG C 13 25.79 0 . 1 . . . . 67 LYS CG . 16528 1 759 . 1 1 67 67 LYS N N 15 119.47 0 . 1 . . . . 67 LYS N . 16528 1 760 . 1 1 68 68 THR H H 1 8.57 0 . 1 . . . . 68 THR HN . 16528 1 761 . 1 1 68 68 THR HA H 1 5.25 0 . 1 . . . . 68 THR HA . 16528 1 762 . 1 1 68 68 THR HB H 1 4.35 0 . 1 . . . . 68 THR HB . 16528 1 763 . 1 1 68 68 THR HG1 H 1 5.38 0 . 1 . . . . 68 THR HG1 . 16528 1 764 . 1 1 68 68 THR HG21 H 1 1.05 0 . 1 . . . . 68 THR HG21 . 16528 1 765 . 1 1 68 68 THR HG22 H 1 1.05 0 . 1 . . . . 68 THR HG22 . 16528 1 766 . 1 1 68 68 THR HG23 H 1 1.05 0 . 1 . . . . 68 THR HG23 . 16528 1 767 . 1 1 68 68 THR CA C 13 58.56 0 . 1 . . . . 68 THR CA . 16528 1 768 . 1 1 68 68 THR CB C 13 73.63 0 . 1 . . . . 68 THR CB . 16528 1 769 . 1 1 68 68 THR CG2 C 13 21.85 0 . 1 . . . . 68 THR CG2 . 16528 1 770 . 1 1 68 68 THR N N 15 107.63 0 . 1 . . . . 68 THR N . 16528 1 771 . 1 1 69 69 VAL H H 1 8.15 0 . 1 . . . . 69 VAL HN . 16528 1 772 . 1 1 69 69 VAL HA H 1 3.4 0 . 1 . . . . 69 VAL HA . 16528 1 773 . 1 1 69 69 VAL HB H 1 2.28 0 . 1 . . . . 69 VAL HB . 16528 1 774 . 1 1 69 69 VAL HG11 H 1 0.44 0 . 2 . . . . 69 VAL HG11 . 16528 1 775 . 1 1 69 69 VAL HG12 H 1 0.44 0 . 2 . . . . 69 VAL HG12 . 16528 1 776 . 1 1 69 69 VAL HG13 H 1 0.44 0 . 2 . . . . 69 VAL HG13 . 16528 1 777 . 1 1 69 69 VAL HG21 H 1 0.64 0 . 2 . . . . 69 VAL HG21 . 16528 1 778 . 1 1 69 69 VAL HG22 H 1 0.64 0 . 2 . . . . 69 VAL HG22 . 16528 1 779 . 1 1 69 69 VAL HG23 H 1 0.64 0 . 2 . . . . 69 VAL HG23 . 16528 1 780 . 1 1 69 69 VAL CA C 13 66.19 0 . 1 . . . . 69 VAL CA . 16528 1 781 . 1 1 69 69 VAL CB C 13 31.12 0 . 1 . . . . 69 VAL CB . 16528 1 782 . 1 1 69 69 VAL CG1 C 13 23.14 0 . 2 . . . . 69 VAL CG1 . 16528 1 783 . 1 1 69 69 VAL CG2 C 13 20.89 0 . 2 . . . . 69 VAL CG2 . 16528 1 784 . 1 1 69 69 VAL N N 15 121.4 0 . 1 . . . . 69 VAL N . 16528 1 785 . 1 1 70 70 GLY H H 1 9.42 0 . 1 . . . . 70 GLY HN . 16528 1 786 . 1 1 70 70 GLY HA2 H 1 4 0 . 2 . . . . 70 GLY HA1 . 16528 1 787 . 1 1 70 70 GLY HA3 H 1 3.79 0 . 2 . . . . 70 GLY HA2 . 16528 1 788 . 1 1 70 70 GLY CA C 13 48 0 . 1 . . . . 70 GLY CA . 16528 1 789 . 1 1 70 70 GLY N N 15 111.7 0 . 1 . . . . 70 GLY N . 16528 1 790 . 1 1 71 71 ASP H H 1 8.35 0 . 1 . . . . 71 ASP HN . 16528 1 791 . 1 1 71 71 ASP HA H 1 4.48 0 . 1 . . . . 71 ASP HA . 16528 1 792 . 1 1 71 71 ASP HB2 H 1 3.12 0 . 2 . . . . 71 ASP HB1 . 16528 1 793 . 1 1 71 71 ASP HB3 H 1 2.9 0 . 2 . . . . 71 ASP HB2 . 16528 1 794 . 1 1 71 71 ASP CA C 13 57.78 0 . 1 . . . . 71 ASP CA . 16528 1 795 . 1 1 71 71 ASP CB C 13 41.97 0 . 1 . . . . 71 ASP CB . 16528 1 796 . 1 1 71 71 ASP N N 15 124.19 0 . 1 . . . . 71 ASP N . 16528 1 797 . 1 1 72 72 ALA H H 1 8.21 0 . 1 . . . . 72 ALA HN . 16528 1 798 . 1 1 72 72 ALA HA H 1 4.1 0 . 1 . . . . 72 ALA HA . 16528 1 799 . 1 1 72 72 ALA HB1 H 1 1.6 0 . 1 . . . . 72 ALA HB1 . 16528 1 800 . 1 1 72 72 ALA HB2 H 1 1.6 0 . 1 . . . . 72 ALA HB2 . 16528 1 801 . 1 1 72 72 ALA HB3 H 1 1.6 0 . 1 . . . . 72 ALA HB3 . 16528 1 802 . 1 1 72 72 ALA CA C 13 55.58 0 . 1 . . . . 72 ALA CA . 16528 1 803 . 1 1 72 72 ALA CB C 13 18.67 0 . 1 . . . . 72 ALA CB . 16528 1 804 . 1 1 72 72 ALA N N 15 121.97 0 . 1 . . . . 72 ALA N . 16528 1 805 . 1 1 73 73 THR H H 1 8.64 0 . 1 . . . . 73 THR HN . 16528 1 806 . 1 1 73 73 THR HA H 1 3.67 0 . 1 . . . . 73 THR HA . 16528 1 807 . 1 1 73 73 THR HB H 1 4.18 0 . 1 . . . . 73 THR HB . 16528 1 808 . 1 1 73 73 THR HG21 H 1 1.1 0 . 1 . . . . 73 THR HG21 . 16528 1 809 . 1 1 73 73 THR HG22 H 1 1.1 0 . 1 . . . . 73 THR HG22 . 16528 1 810 . 1 1 73 73 THR HG23 H 1 1.1 0 . 1 . . . . 73 THR HG23 . 16528 1 811 . 1 1 73 73 THR CA C 13 67.23 0 . 1 . . . . 73 THR CA . 16528 1 812 . 1 1 73 73 THR CB C 13 68.28 0 . 1 . . . . 73 THR CB . 16528 1 813 . 1 1 73 73 THR CG2 C 13 21.05 0 . 1 . . . . 73 THR CG2 . 16528 1 814 . 1 1 73 73 THR N N 15 115.74 0 . 1 . . . . 73 THR N . 16528 1 815 . 1 1 74 74 LYS H H 1 8.01 0 . 1 . . . . 74 LYS HN . 16528 1 816 . 1 1 74 74 LYS HA H 1 3.94 0 . 1 . . . . 74 LYS HA . 16528 1 817 . 1 1 74 74 LYS HB2 H 1 1.97 0 . 2 . . . . 74 LYS HB1 . 16528 1 818 . 1 1 74 74 LYS HB3 H 1 1.9 0 . 2 . . . . 74 LYS HB2 . 16528 1 819 . 1 1 74 74 LYS HD2 H 1 1.77 0 . 2 . . . . 74 LYS HD1 . 16528 1 820 . 1 1 74 74 LYS HD3 H 1 1.66 0 . 2 . . . . 74 LYS HD2 . 16528 1 821 . 1 1 74 74 LYS HG2 H 1 1.47 0 . 2 . . . . 74 LYS HG1 . 16528 1 822 . 1 1 74 74 LYS HG3 H 1 1.47 0 . 2 . . . . 74 LYS HG2 . 16528 1 823 . 1 1 74 74 LYS CA C 13 59.15 0 . 1 . . . . 74 LYS CA . 16528 1 824 . 1 1 74 74 LYS CB C 13 32.25 0 . 1 . . . . 74 LYS CB . 16528 1 825 . 1 1 74 74 LYS CG C 13 25.49 0 . 1 . . . . 74 LYS CG . 16528 1 826 . 1 1 74 74 LYS N N 15 120.91 0 . 1 . . . . 74 LYS N . 16528 1 827 . 1 1 75 75 TYR H H 1 7.94 0 . 1 . . . . 75 TYR HN . 16528 1 828 . 1 1 75 75 TYR HA H 1 4.22 0 . 1 . . . . 75 TYR HA . 16528 1 829 . 1 1 75 75 TYR HB2 H 1 3.15 0 . 2 . . . . 75 TYR HB1 . 16528 1 830 . 1 1 75 75 TYR HB3 H 1 3.09 0 . 2 . . . . 75 TYR HB2 . 16528 1 831 . 1 1 75 75 TYR HD1 H 1 6.82 0 . 3 . . . . 75 TYR HD1 . 16528 1 832 . 1 1 75 75 TYR HD2 H 1 6.82 0 . 3 . . . . 75 TYR HD2 . 16528 1 833 . 1 1 75 75 TYR HE1 H 1 6.53 0 . 3 . . . . 75 TYR HE1 . 16528 1 834 . 1 1 75 75 TYR HE2 H 1 6.53 0 . 3 . . . . 75 TYR HE2 . 16528 1 835 . 1 1 75 75 TYR CA C 13 63.18 0 . 1 . . . . 75 TYR CA . 16528 1 836 . 1 1 75 75 TYR CB C 13 39.46 0 . 1 . . . . 75 TYR CB . 16528 1 837 . 1 1 75 75 TYR CD1 C 13 132.67 0 . 3 . . . . 75 TYR CD1 . 16528 1 838 . 1 1 75 75 TYR CD2 C 13 132.67 0 . 3 . . . . 75 TYR CD2 . 16528 1 839 . 1 1 75 75 TYR CE1 C 13 117.96 0 . 3 . . . . 75 TYR CE1 . 16528 1 840 . 1 1 75 75 TYR CE2 C 13 117.96 0 . 3 . . . . 75 TYR CE2 . 16528 1 841 . 1 1 75 75 TYR N N 15 118.3 0 . 1 . . . . 75 TYR N . 16528 1 842 . 1 1 76 76 ILE H H 1 8.51 0 . 1 . . . . 76 ILE HN . 16528 1 843 . 1 1 76 76 ILE HA H 1 3.48 0 . 1 . . . . 76 ILE HA . 16528 1 844 . 1 1 76 76 ILE HB H 1 1.78 0 . 1 . . . . 76 ILE HB . 16528 1 845 . 1 1 76 76 ILE HD11 H 1 0.59 0 . 1 . . . . 76 ILE HD11 . 16528 1 846 . 1 1 76 76 ILE HD12 H 1 0.59 0 . 1 . . . . 76 ILE HD12 . 16528 1 847 . 1 1 76 76 ILE HD13 H 1 0.59 0 . 1 . . . . 76 ILE HD13 . 16528 1 848 . 1 1 76 76 ILE HG12 H 1 1.96 0 . 2 . . . . 76 ILE HG11 . 16528 1 849 . 1 1 76 76 ILE HG13 H 1 0.93 0 . 2 . . . . 76 ILE HG12 . 16528 1 850 . 1 1 76 76 ILE HG21 H 1 0.52 0 . 1 . . . . 76 ILE HG21 . 16528 1 851 . 1 1 76 76 ILE HG22 H 1 0.52 0 . 1 . . . . 76 ILE HG22 . 16528 1 852 . 1 1 76 76 ILE HG23 H 1 0.52 0 . 1 . . . . 76 ILE HG23 . 16528 1 853 . 1 1 76 76 ILE CA C 13 67.02 0 . 1 . . . . 76 ILE CA . 16528 1 854 . 1 1 76 76 ILE CB C 13 37.85 0 . 1 . . . . 76 ILE CB . 16528 1 855 . 1 1 76 76 ILE CD1 C 13 13.48 0 . 1 . . . . 76 ILE CD1 . 16528 1 856 . 1 1 76 76 ILE CG1 C 13 29.73 0 . 1 . . . . 76 ILE CG1 . 16528 1 857 . 1 1 76 76 ILE CG2 C 13 17.19 0 . 1 . . . . 76 ILE CG2 . 16528 1 858 . 1 1 76 76 ILE N N 15 121.3 0 . 1 . . . . 76 ILE N . 16528 1 859 . 1 1 77 77 LEU H H 1 8.49 0 . 1 . . . . 77 LEU HN . 16528 1 860 . 1 1 77 77 LEU HA H 1 3.89 0 . 1 . . . . 77 LEU HA . 16528 1 861 . 1 1 77 77 LEU HB2 H 1 1.77 0 . 2 . . . . 77 LEU HB1 . 16528 1 862 . 1 1 77 77 LEU HB3 H 1 1.64 0 . 2 . . . . 77 LEU HB2 . 16528 1 863 . 1 1 77 77 LEU HD11 H 1 0.81 0 . 2 . . . . 77 LEU HD11 . 16528 1 864 . 1 1 77 77 LEU HD12 H 1 0.81 0 . 2 . . . . 77 LEU HD12 . 16528 1 865 . 1 1 77 77 LEU HD13 H 1 0.81 0 . 2 . . . . 77 LEU HD13 . 16528 1 866 . 1 1 77 77 LEU HD21 H 1 0.81 0 . 2 . . . . 77 LEU HD21 . 16528 1 867 . 1 1 77 77 LEU HD22 H 1 0.81 0 . 2 . . . . 77 LEU HD22 . 16528 1 868 . 1 1 77 77 LEU HD23 H 1 0.81 0 . 2 . . . . 77 LEU HD23 . 16528 1 869 . 1 1 77 77 LEU HG H 1 1.62 0 . 1 . . . . 77 LEU HG . 16528 1 870 . 1 1 77 77 LEU CA C 13 58.42 0 . 1 . . . . 77 LEU CA . 16528 1 871 . 1 1 77 77 LEU CB C 13 42.27 0 . 1 . . . . 77 LEU CB . 16528 1 872 . 1 1 77 77 LEU CD1 C 13 25.2 0 . 2 . . . . 77 LEU CD1 . 16528 1 873 . 1 1 77 77 LEU CD2 C 13 25.2 0 . 2 . . . . 77 LEU CD2 . 16528 1 874 . 1 1 77 77 LEU CG C 13 26.67 0 . 1 . . . . 77 LEU CG . 16528 1 875 . 1 1 77 77 LEU N N 15 121.05 0 . 1 . . . . 77 LEU N . 16528 1 876 . 1 1 78 78 ASP H H 1 8.26 0 . 1 . . . . 78 ASP HN . 16528 1 877 . 1 1 78 78 ASP HA H 1 4.37 0 . 1 . . . . 78 ASP HA . 16528 1 878 . 1 1 78 78 ASP HB2 H 1 2.53 0 . 2 . . . . 78 ASP HB1 . 16528 1 879 . 1 1 78 78 ASP HB3 H 1 2.21 0 . 2 . . . . 78 ASP HB2 . 16528 1 880 . 1 1 78 78 ASP CA C 13 55.87 0 . 1 . . . . 78 ASP CA . 16528 1 881 . 1 1 78 78 ASP CB C 13 40.73 0 . 1 . . . . 78 ASP CB . 16528 1 882 . 1 1 78 78 ASP N N 15 115.9 0 . 1 . . . . 78 ASP N . 16528 1 883 . 1 1 79 79 HIS H H 1 7.71 0 . 1 . . . . 79 HIS HN . 16528 1 884 . 1 1 79 79 HIS HA H 1 4.62 0 . 1 . . . . 79 HIS HA . 16528 1 885 . 1 1 79 79 HIS HB2 H 1 3.58 0 . 2 . . . . 79 HIS HB1 . 16528 1 886 . 1 1 79 79 HIS HB3 H 1 2.51 0 . 2 . . . . 79 HIS HB2 . 16528 1 887 . 1 1 79 79 HIS HD2 H 1 7 0 . 1 . . . . 79 HIS HD2 . 16528 1 888 . 1 1 79 79 HIS CA C 13 57.22 0 . 1 . . . . 79 HIS CA . 16528 1 889 . 1 1 79 79 HIS CB C 13 29.23 0 . 1 . . . . 79 HIS CB . 16528 1 890 . 1 1 79 79 HIS CD2 C 13 119.89 0 . 1 . . . . 79 HIS CD2 . 16528 1 891 . 1 1 79 79 HIS N N 15 114.37 0 . 1 . . . . 79 HIS N . 16528 1 892 . 1 1 80 80 GLN H H 1 7.88 0 . 1 . . . . 80 GLN HN . 16528 1 893 . 1 1 80 80 GLN HA H 1 4.41 0 . 1 . . . . 80 GLN HA . 16528 1 894 . 1 1 80 80 GLN HB2 H 1 2.33 0 . 2 . . . . 80 GLN HB1 . 16528 1 895 . 1 1 80 80 GLN HB3 H 1 2.13 0 . 2 . . . . 80 GLN HB2 . 16528 1 896 . 1 1 80 80 GLN HE21 H 1 7.64 0 . 2 . . . . 80 GLN HE21 . 16528 1 897 . 1 1 80 80 GLN HE22 H 1 7.74 0 . 2 . . . . 80 GLN HE22 . 16528 1 898 . 1 1 80 80 GLN HG2 H 1 2.7 0 . 2 . . . . 80 GLN HG1 . 16528 1 899 . 1 1 80 80 GLN HG3 H 1 2.57 0 . 2 . . . . 80 GLN HG2 . 16528 1 900 . 1 1 80 80 GLN CA C 13 56.27 0 . 1 . . . . 80 GLN CA . 16528 1 901 . 1 1 80 80 GLN CB C 13 29.18 0 . 1 . . . . 80 GLN CB . 16528 1 902 . 1 1 80 80 GLN CG C 13 33.37 0 . 1 . . . . 80 GLN CG . 16528 1 903 . 1 1 80 80 GLN N N 15 120.37 0 . 1 . . . . 80 GLN N . 16528 1 904 . 1 1 80 80 GLN NE2 N 15 112.12 0 . 1 . . . . 80 GLN NE2 . 16528 1 905 . 1 1 81 81 ALA H H 1 8.29 0 . 1 . . . . 81 ALA HN . 16528 1 906 . 1 1 81 81 ALA HA H 1 4.17 0 . 1 . . . . 81 ALA HA . 16528 1 907 . 1 1 81 81 ALA HB1 H 1 1.42 0 . 1 . . . . 81 ALA HB1 . 16528 1 908 . 1 1 81 81 ALA HB2 H 1 1.42 0 . 1 . . . . 81 ALA HB2 . 16528 1 909 . 1 1 81 81 ALA HB3 H 1 1.42 0 . 1 . . . . 81 ALA HB3 . 16528 1 910 . 1 1 81 81 ALA CA C 13 54.31 0 . 1 . . . . 81 ALA CA . 16528 1 911 . 1 1 81 81 ALA CB C 13 20.03 0 . 1 . . . . 81 ALA CB . 16528 1 912 . 1 1 81 81 ALA N N 15 130.23 0 . 1 . . . . 81 ALA N . 16528 1 913 . 2 2 1 1 SXO H2A H 1 2.46 0 . 1 . . . . 40 SER H2A . 16528 1 914 . 2 2 1 1 SXO H2B H 1 2.46 0 . 1 . . . . 40 SER H2B . 16528 1 915 . 2 2 1 1 SXO H3A H 1 1.22 0 . 1 . . . . 40 SER H3A . 16528 1 916 . 2 2 1 1 SXO H3B H 1 1.22 0 . 1 . . . . 40 SER H3B . 16528 1 917 . 2 2 1 1 SXO H4A H 1 0.75 0 . 1 . . . . 40 SER H4A . 16528 1 918 . 2 2 1 1 SXO H4B H 1 0.75 0 . 1 . . . . 40 SER H4B . 16528 1 919 . 2 2 1 1 SXO H5A H 1 0.66 0 . 1 . . . . 40 SER H5A . 16528 1 920 . 2 2 1 1 SXO H5B H 1 0.66 0 . 1 . . . . 40 SER H5B . 16528 1 921 . 2 2 1 1 SXO H6A H 1 0.66 0 . 1 . . . . 40 SER H6A . 16528 1 922 . 2 2 1 1 SXO H6B H 1 0.66 0 . 1 . . . . 40 SER H6B . 16528 1 923 . 2 2 1 1 SXO H7A H 1 0.91 0 . 1 . . . . 40 SER H7A . 16528 1 924 . 2 2 1 1 SXO H7B H 1 0.91 0 . 1 . . . . 40 SER H7B . 16528 1 925 . 2 2 1 1 SXO H8A H 1 0.61 0 . 1 . . . . 40 SER H8A . 16528 1 926 . 2 2 1 1 SXO H8B H 1 0.61 0 . 1 . . . . 40 SER H8B . 16528 1 927 . 2 2 1 1 SXO H8C H 1 0.61 0 . 1 . . . . 40 SER H8C . 16528 1 928 . 2 2 1 1 SXO H28A H 1 3.72 0 . 2 . . . . 40 SER H28A . 16528 1 929 . 2 2 1 1 SXO H28B H 1 3.39 0 . 2 . . . . 40 SER H28B . 16528 1 930 . 2 2 1 1 SXO H30A H 1 0.86 0 . 2 . . . . 40 SER H30A . 16528 1 931 . 2 2 1 1 SXO H30B H 1 0.86 0 . 2 . . . . 40 SER H30B . 16528 1 932 . 2 2 1 1 SXO H30C H 1 0.86 0 . 2 . . . . 40 SER H30C . 16528 1 933 . 2 2 1 1 SXO H31A H 1 0.88 0 . 2 . . . . 40 SER H31A . 16528 1 934 . 2 2 1 1 SXO H31B H 1 0.88 0 . 2 . . . . 40 SER H31B . 16528 1 935 . 2 2 1 1 SXO H31C H 1 0.88 0 . 2 . . . . 40 SER H31C . 16528 1 936 . 2 2 1 1 SXO H32A H 1 4.01 0 . 1 . . . . 40 SER H32A . 16528 1 937 . 2 2 1 1 SXO H36A H 1 8.03 0 . 1 . . . . 40 SER H36A . 16528 1 938 . 2 2 1 1 SXO H37A H 1 3.41 0 . 1 . . . . 40 SER H37A . 16528 1 939 . 2 2 1 1 SXO H37B H 1 3.54 0 . 1 . . . . 40 SER H37B . 16528 1 940 . 2 2 1 1 SXO H38A H 1 2.45 0 . 1 . . . . 40 SER H38A . 16528 1 941 . 2 2 1 1 SXO H38B H 1 2.45 0 . 1 . . . . 40 SER H38B . 16528 1 942 . 2 2 1 1 SXO H41A H 1 8.18 0 . 1 . . . . 40 SER H41A . 16528 1 943 . 2 2 1 1 SXO H42A H 1 3.17 0 . 1 . . . . 40 SER H42A . 16528 1 944 . 2 2 1 1 SXO H42B H 1 3.21 0 . 1 . . . . 40 SER H42B . 16528 1 945 . 2 2 1 1 SXO H43A H 1 2.83 0 . 1 . . . . 40 SER H43A . 16528 1 946 . 2 2 1 1 SXO H43B H 1 2.83 0 . 1 . . . . 40 SER H43B . 16528 1 stop_ save_