data_5604 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5604 _Entry.Title ; Solution structure of the N-terminal domain of ZntA in the apo- and Zn(II) forms ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-28 _Entry.Accession_date 2002-12-02 _Entry.Last_release_date 2003-03-24 _Entry.Original_release_date 2003-03-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 L. Banci . . . 5604 2 I. Bertini . . . 5604 3 S. Ciofi-Baffoni . . . 5604 4 L. Finney . A. . 5604 5 C. Outten . E. . 5604 6 T. O'Halloran . V. . 5604 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5604 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 406 5604 '15N chemical shifts' 72 5604 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-03-24 2002-11-28 original author . 5604 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5604 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22305097 _Citation.DOI . _Citation.PubMed_ID 12417201 _Citation.Full_citation . _Citation.Title ; A new-zinc protein coordination site in intracellular metal trafficking: solution structure of the apo and Zn(II) forms of ZntA (46-118) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 323 _Citation.Journal_issue 5 _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 883 _Citation.Page_last 897 _Citation.Year 2002 _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 L. Banci . . . 5604 1 2 I. Bertini . . . 5604 1 3 S. Ciofi-Baffoni . . . 5604 1 4 L. Finney . A. . 5604 1 5 C. Outten . E. . 5604 1 6 T. O'Halloran . V. . 5604 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'open-faced beta-sandwich fold' 5604 1 beta-alpha-beta-beta-alpha-beta 5604 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5604 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12417201 _Citation.Full_citation ; A New Zinc-protein Coordination Site in Intracellular Metal Trafficking: Solution Structure of the Apo and Zn(II) forms of ZntA(46-118) Lucia Banci, Ivano Bertini, Simone Ciofi-Baffoni, Lydia A. Finney, Caryn E. Outten, Thomas V. O'Halloran Journal of Molecular Biology, Vol. 323, No. 5, Nov 2002, pp. 883-897 (doi: 10.1016/S0022-2836(02)01007-0) ; _Citation.Title 'A new zinc-protein coordination site in intracellular metal trafficking: solution structure of the Apo and Zn(II) forms of ZntA(46-118).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 323 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 883 _Citation.Page_last 897 _Citation.Year 2002 _Citation.Details ; Zinc, a metal ion that functions in a wide variety of catalytic and structural sites in metalloproteins, is shown here to adopt a novel coordination environment in the Escherichia coli transport protein ZntA. The ZntA protein is a P-type ATPase that pumps zinc out of the cytoplasm and into the periplasm. It is physiologically selective for Zn(II) and functions with metalloregulatory proteins in the cell to keep the zinc quota within strict limits. Yet, the N-terminal cytoplasmic domain contains a region that is highly homologous to the yeast Cu(I) metallochaperone Atx1. To investigate how the structure of this region may influence its function, this fragment, containing residues 46-118, has been cloned out of the gene and overexpressed. We report here the solution structure of this fragment as determined by NMR. Both the apo and Zn(II)-ZntA(46-118) structures have been determined. It contains a previously unknown protein coordination site for zinc that includes two cysteine residues, Cys59 and Cys62, and a carboxylate residue, Asp58. The solvent accessibility of this site is also remarkably high, a feature that increasingly appears to be a characteristic of domains of heavy metal ion transport proteins. The participation of Asp58 in this ZntA metal ion binding site may play an important role in modulating the relative affinities and metal exchange rates for Zn(II)/Pb(II)/Cd(II) as compared with other P-type ATPases, which are selective for Cu(I) or Ag(I). ; 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 Lucia Banci L. . . 5604 2 2 Ivano Bertini I. . . 5604 2 3 Simone Ciofi-Baffoni S. . . 5604 2 4 'Lydia A' Finney L. A. . 5604 2 5 'Caryn E' Outten C. E. . 5604 2 6 'Thomas V' O'Halloran T. V. . 5604 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ZntA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ZntA _Assembly.Entry_ID 5604 _Assembly.ID 1 _Assembly.Name 'ZNTA (E.C.3.6.3.3/E.C.3.6.3.5)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number E.C.3.6.3.3 _Assembly.Details 'Additional enzyme commission number E.C.3.6.3.5' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5604 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'P-type zinc atpase' 1 $ZntA . . . native . . . . . 5604 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1MWY . . . . . . 5604 1 . PDB 1MWZ . . . . . . 5604 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ZNTA (E.C.3.6.3.3/E.C.3.6.3.5)' system 5604 1 ZntA abbreviation 5604 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'zinc, cadmium transport ATPase' 5604 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ZntA _Entity.Sf_category entity _Entity.Sf_framecode ZntA _Entity.Entry_ID 5604 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'p-type ATPase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGTRYSWKVSGMDCAACARK VENAVRQLAGVNQVQVLFAT EKLVVDADNDIRAQVESALQ KAGYSLRDEQAAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 PDB 1MWY . "Solution Structure Of The N-Terminal Domain Of Znta In The Apo-Form" . . . . . 98.63 73 100.00 100.00 5.82e-43 . . . . 5604 1 2 no PDB 1MWZ . "Solution Structure Of The N-Terminal Domain Of Znta In The Zn(Ii)-Form" . . . . . 98.63 73 100.00 100.00 5.82e-43 . . . . 5604 1 3 no PDB 4UMV . "Crystal Structure Of A Zinc-transporting Pib-type Atpase In The E2p State" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 4 no PDB 4UMW . "Crystal Structure Of A Zinc-transporting Pib-type Atpase In E2.pi State" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 5 no DBJ BAB37741 . "zinc-transporting ATPase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 732 97.26 100.00 9.86e-40 . . . . 5604 1 6 no DBJ BAE77824 . "zinc, cobalt and lead efflux system [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 732 100.00 100.00 7.15e-41 . . . . 5604 1 7 no DBJ BAG79261 . "zinc-transporting ATPase [Escherichia coli SE11]" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 8 no DBJ BAI32897 . "zinc, cobalt and lead efflux system protein ZntA [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 9 no DBJ BAJ45202 . "zinc/cadmium/mercury/lead-transporting ATPase [Escherichia coli DH1]" . . . . . 100.00 732 100.00 100.00 7.15e-41 . . . . 5604 1 10 no EMBL CAQ90919 . "zinc, cobalt and lead efflux system [Escherichia fergusonii ATCC 35469]" . . . . . 98.63 733 98.61 100.00 1.19e-39 . . . . 5604 1 11 no EMBL CAR00414 . "zinc, cobalt and lead efflux system [Escherichia coli IAI1]" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 12 no EMBL CAR15077 . "zinc, cobalt and lead efflux system [Escherichia coli UMN026]" . . . . . 100.00 732 97.26 100.00 9.09e-40 . . . . 5604 1 13 no EMBL CAV00282 . "zinc, cobalt and lead efflux system [Escherichia coli 55989]" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 14 no EMBL CBG36554 . "lead, cadmium, zinc and mercury-transporting ATPase [Escherichia coli 042]" . . . . . 100.00 732 97.26 100.00 9.09e-40 . . . . 5604 1 15 no GB AAB18444 . "unnamed protein product [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 732 100.00 100.00 7.15e-41 . . . . 5604 1 16 no GB AAC76494 . "zinc, cobalt and lead efflux system [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 732 100.00 100.00 7.15e-41 . . . . 5604 1 17 no GB AAG58578 . "zinc-transporting ATPase [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 732 97.26 100.00 9.86e-40 . . . . 5604 1 18 no GB AAN44946 . "zinc-transporting ATPase [Shigella flexneri 2a str. 301]" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 19 no GB AAP19236 . "zinc-transporting ATPase [Shigella flexneri 2a str. 2457T]" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 20 no REF NP_290017 . "zinc/cadmium/mercury/lead-transporting ATPase [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 732 97.26 100.00 9.86e-40 . . . . 5604 1 21 no REF NP_312345 . "zinc/cadmium/mercury/lead-transporting ATPase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 732 97.26 100.00 9.86e-40 . . . . 5604 1 22 no REF NP_417926 . "zinc, cobalt and lead efflux system [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 732 100.00 100.00 7.15e-41 . . . . 5604 1 23 no REF NP_709239 . "zinc/cadmium/mercury/lead-transporting ATPase [Shigella flexneri 2a str. 301]" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 24 no REF NP_839425 . "zinc/cadmium/mercury/lead-transporting ATPase [Shigella flexneri 2a str. 2457T]" . . . . . 100.00 732 97.26 100.00 1.03e-39 . . . . 5604 1 25 no SP P37617 . "RecName: Full=Lead, cadmium, zinc and mercury-transporting ATPase [Escherichia coli K-12]" . . . . . 100.00 732 100.00 100.00 7.15e-41 . . . . 5604 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'p-type ATPase' common 5604 1 ZntA abbreviation 5604 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 46 SER . 5604 1 2 47 GLY . 5604 1 3 48 THR . 5604 1 4 49 ARG . 5604 1 5 50 TYR . 5604 1 6 51 SER . 5604 1 7 52 TRP . 5604 1 8 53 LYS . 5604 1 9 54 VAL . 5604 1 10 55 SER . 5604 1 11 56 GLY . 5604 1 12 57 MET . 5604 1 13 58 ASP . 5604 1 14 59 CYS . 5604 1 15 60 ALA . 5604 1 16 61 ALA . 5604 1 17 62 CYS . 5604 1 18 63 ALA . 5604 1 19 64 ARG . 5604 1 20 65 LYS . 5604 1 21 66 VAL . 5604 1 22 67 GLU . 5604 1 23 68 ASN . 5604 1 24 69 ALA . 5604 1 25 70 VAL . 5604 1 26 71 ARG . 5604 1 27 72 GLN . 5604 1 28 73 LEU . 5604 1 29 74 ALA . 5604 1 30 75 GLY . 5604 1 31 76 VAL . 5604 1 32 77 ASN . 5604 1 33 78 GLN . 5604 1 34 79 VAL . 5604 1 35 80 GLN . 5604 1 36 81 VAL . 5604 1 37 82 LEU . 5604 1 38 83 PHE . 5604 1 39 84 ALA . 5604 1 40 85 THR . 5604 1 41 86 GLU . 5604 1 42 87 LYS . 5604 1 43 88 LEU . 5604 1 44 89 VAL . 5604 1 45 90 VAL . 5604 1 46 91 ASP . 5604 1 47 92 ALA . 5604 1 48 93 ASP . 5604 1 49 94 ASN . 5604 1 50 95 ASP . 5604 1 51 96 ILE . 5604 1 52 97 ARG . 5604 1 53 98 ALA . 5604 1 54 99 GLN . 5604 1 55 100 VAL . 5604 1 56 101 GLU . 5604 1 57 102 SER . 5604 1 58 103 ALA . 5604 1 59 104 LEU . 5604 1 60 105 GLN . 5604 1 61 106 LYS . 5604 1 62 107 ALA . 5604 1 63 108 GLY . 5604 1 64 109 TYR . 5604 1 65 110 SER . 5604 1 66 111 LEU . 5604 1 67 112 ARG . 5604 1 68 113 ASP . 5604 1 69 114 GLU . 5604 1 70 115 GLN . 5604 1 71 116 ALA . 5604 1 72 117 ALA . 5604 1 73 118 GLU . 5604 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 5604 1 . GLY 2 2 5604 1 . THR 3 3 5604 1 . ARG 4 4 5604 1 . TYR 5 5 5604 1 . SER 6 6 5604 1 . TRP 7 7 5604 1 . LYS 8 8 5604 1 . VAL 9 9 5604 1 . SER 10 10 5604 1 . GLY 11 11 5604 1 . MET 12 12 5604 1 . ASP 13 13 5604 1 . CYS 14 14 5604 1 . ALA 15 15 5604 1 . ALA 16 16 5604 1 . CYS 17 17 5604 1 . ALA 18 18 5604 1 . ARG 19 19 5604 1 . LYS 20 20 5604 1 . VAL 21 21 5604 1 . GLU 22 22 5604 1 . ASN 23 23 5604 1 . ALA 24 24 5604 1 . VAL 25 25 5604 1 . ARG 26 26 5604 1 . GLN 27 27 5604 1 . LEU 28 28 5604 1 . ALA 29 29 5604 1 . GLY 30 30 5604 1 . VAL 31 31 5604 1 . ASN 32 32 5604 1 . GLN 33 33 5604 1 . VAL 34 34 5604 1 . GLN 35 35 5604 1 . VAL 36 36 5604 1 . LEU 37 37 5604 1 . PHE 38 38 5604 1 . ALA 39 39 5604 1 . THR 40 40 5604 1 . GLU 41 41 5604 1 . LYS 42 42 5604 1 . LEU 43 43 5604 1 . VAL 44 44 5604 1 . VAL 45 45 5604 1 . ASP 46 46 5604 1 . ALA 47 47 5604 1 . ASP 48 48 5604 1 . ASN 49 49 5604 1 . ASP 50 50 5604 1 . ILE 51 51 5604 1 . ARG 52 52 5604 1 . ALA 53 53 5604 1 . GLN 54 54 5604 1 . VAL 55 55 5604 1 . GLU 56 56 5604 1 . SER 57 57 5604 1 . ALA 58 58 5604 1 . LEU 59 59 5604 1 . GLN 60 60 5604 1 . LYS 61 61 5604 1 . ALA 62 62 5604 1 . GLY 63 63 5604 1 . TYR 64 64 5604 1 . SER 65 65 5604 1 . LEU 66 66 5604 1 . ARG 67 67 5604 1 . ASP 68 68 5604 1 . GLU 69 69 5604 1 . GLN 70 70 5604 1 . ALA 71 71 5604 1 . ALA 72 72 5604 1 . GLU 73 73 5604 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5604 _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 $ZntA . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5604 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 5604 _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 $ZntA . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . PET11C . . . . . . 5604 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5604 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'p-type ATPase' [U-15N] . . 1 $ZntA . . 1.5 . . mM . . . . 5604 1 2 'phosphate buffer' . . . . . . . 100 . . mM . . . . 5604 1 3 H2O . . . . . . . 90 . . % . . . . 5604 1 4 D2O . . . . . . . 10 . . % . . . . 5604 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5604 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'p-type ATPase' . . . 1 $ZntA . . 2 . . mM . . . . 5604 2 2 'phosphate buffer' . . . . . . . 100 . . mM . . . . 5604 2 3 H2O . . . . . . . 90 . . % . . . . 5604 2 4 D2O . . . . . . . 10 . . % . . . . 5604 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5604 _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 pH 7 0.1 n/a 5604 1 temperature 298 0.1 K 5604 1 'ionic strength' 100 . mM 5604 1 pressure 1 . atm 5604 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5604 _Software.ID 1 _Software.Name XWINNMR _Software.Version 1.3 _Software.Details 'Bruker software' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5604 1 processing 5604 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5604 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guentert P., Wuthrich K. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5604 2 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 5604 _Software.ID 3 _Software.Name CORMA _Software.Version . _Software.Details 'Borgias B., Thomas P.D., James T.L.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5604 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5604 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details 'Case D.A., Pearlman D.A. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5604 4 stop_ save_ save_xeasy _Software.Sf_category software _Software.Sf_framecode xeasy _Software.Entry_ID 5604 _Software.ID 5 _Software.Name xeasy _Software.Version 3.2 _Software.Details 'Bartels C., Billiter M., Guentert P., Wuthrich K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5604 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5604 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5604 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 700 . . . 5604 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 5604 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5604 1 2 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5604 1 3 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5604 1 4 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5604 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5604 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5604 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5604 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5604 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5604 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5604 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5604 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5604 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5604 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 2 2 GLY HA2 H 1 3.93 0.02 . 1 . . . . . . . . 5604 1 2 . 1 1 3 3 THR H H 1 8.44 0.02 . 1 . . . . . . . . 5604 1 3 . 1 1 3 3 THR N N 15 118.2 0.1 . 1 . . . . . . . . 5604 1 4 . 1 1 3 3 THR HA H 1 4.14 0.02 . 1 . . . . . . . . 5604 1 5 . 1 1 3 3 THR HB H 1 3.71 0.02 . 1 . . . . . . . . 5604 1 6 . 1 1 3 3 THR HG21 H 1 0.57 0.02 . 1 . . . . . . . . 5604 1 7 . 1 1 3 3 THR HG22 H 1 0.57 0.02 . 1 . . . . . . . . 5604 1 8 . 1 1 3 3 THR HG23 H 1 0.57 0.02 . 1 . . . . . . . . 5604 1 9 . 1 1 4 4 ARG H H 1 7.82 0.02 . 1 . . . . . . . . 5604 1 10 . 1 1 4 4 ARG N N 15 124.7 0.1 . 1 . . . . . . . . 5604 1 11 . 1 1 4 4 ARG HA H 1 4.94 0.02 . 1 . . . . . . . . 5604 1 12 . 1 1 4 4 ARG HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5604 1 13 . 1 1 4 4 ARG HG2 H 1 1.17 0.02 . 1 . . . . . . . . 5604 1 14 . 1 1 4 4 ARG HG3 H 1 1.22 0.02 . 1 . . . . . . . . 5604 1 15 . 1 1 4 4 ARG HD2 H 1 2.83 0.02 . 1 . . . . . . . . 5604 1 16 . 1 1 4 4 ARG HD3 H 1 2.89 0.02 . 1 . . . . . . . . 5604 1 17 . 1 1 5 5 TYR H H 1 9.19 0.02 . 1 . . . . . . . . 5604 1 18 . 1 1 5 5 TYR N N 15 127.6 0.1 . 1 . . . . . . . . 5604 1 19 . 1 1 5 5 TYR HA H 1 4.4 0.02 . 1 . . . . . . . . 5604 1 20 . 1 1 5 5 TYR HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5604 1 21 . 1 1 5 5 TYR HE1 H 1 6.64 0.02 . 3 . . . . . . . . 5604 1 22 . 1 1 5 5 TYR HD1 H 1 6.82 0.02 . 3 . . . . . . . . 5604 1 23 . 1 1 6 6 SER H H 1 7.94 0.02 . 1 . . . . . . . . 5604 1 24 . 1 1 6 6 SER N N 15 113.9 0.1 . 1 . . . . . . . . 5604 1 25 . 1 1 6 6 SER HA H 1 5.66 0.02 . 1 . . . . . . . . 5604 1 26 . 1 1 6 6 SER HB2 H 1 3.54 0.02 . 1 . . . . . . . . 5604 1 27 . 1 1 7 7 TRP H H 1 9.12 0.02 . 1 . . . . . . . . 5604 1 28 . 1 1 7 7 TRP N N 15 120.9 0.1 . 1 . . . . . . . . 5604 1 29 . 1 1 7 7 TRP HA H 1 5.1 0.02 . 1 . . . . . . . . 5604 1 30 . 1 1 7 7 TRP HB2 H 1 3.24 0.02 . 1 . . . . . . . . 5604 1 31 . 1 1 7 7 TRP HE1 H 1 10.95 0.02 . 1 . . . . . . . . 5604 1 32 . 1 1 7 7 TRP HD1 H 1 6.96 0.02 . 1 . . . . . . . . 5604 1 33 . 1 1 7 7 TRP HZ2 H 1 7.07 0.02 . 1 . . . . . . . . 5604 1 34 . 1 1 7 7 TRP HH2 H 1 6.42 0.02 . 1 . . . . . . . . 5604 1 35 . 1 1 7 7 TRP HZ3 H 1 6.59 0.02 . 1 . . . . . . . . 5604 1 36 . 1 1 7 7 TRP HE3 H 1 7.29 0.02 . 1 . . . . . . . . 5604 1 37 . 1 1 7 7 TRP NE1 N 15 130.8 0.1 . 1 . . . . . . . . 5604 1 38 . 1 1 8 8 LYS H H 1 8.77 0.02 . 1 . . . . . . . . 5604 1 39 . 1 1 8 8 LYS N N 15 120.1 0.1 . 1 . . . . . . . . 5604 1 40 . 1 1 8 8 LYS HA H 1 5.17 0.02 . 1 . . . . . . . . 5604 1 41 . 1 1 8 8 LYS HB2 H 1 1.66 0.02 . 1 . . . . . . . . 5604 1 42 . 1 1 8 8 LYS HD2 H 1 1.46 0.02 . 2 . . . . . . . . 5604 1 43 . 1 1 8 8 LYS HG2 H 1 1.31 0.02 . 2 . . . . . . . . 5604 1 44 . 1 1 8 8 LYS HE2 H 1 2.91 0.02 . 2 . . . . . . . . 5604 1 45 . 1 1 9 9 VAL H H 1 8.81 0.02 . 1 . . . . . . . . 5604 1 46 . 1 1 9 9 VAL N N 15 124.9 0.1 . 1 . . . . . . . . 5604 1 47 . 1 1 9 9 VAL HA H 1 4.54 0.02 . 1 . . . . . . . . 5604 1 48 . 1 1 9 9 VAL HB H 1 1.66 0.02 . 1 . . . . . . . . 5604 1 49 . 1 1 9 9 VAL HG11 H 1 0.66 0.02 . 1 . . . . . . . . 5604 1 50 . 1 1 9 9 VAL HG12 H 1 0.66 0.02 . 1 . . . . . . . . 5604 1 51 . 1 1 9 9 VAL HG13 H 1 0.66 0.02 . 1 . . . . . . . . 5604 1 52 . 1 1 9 9 VAL HG21 H 1 0.65 0.02 . 1 . . . . . . . . 5604 1 53 . 1 1 9 9 VAL HG22 H 1 0.65 0.02 . 1 . . . . . . . . 5604 1 54 . 1 1 9 9 VAL HG23 H 1 0.65 0.02 . 1 . . . . . . . . 5604 1 55 . 1 1 10 10 SER H H 1 8.91 0.02 . 1 . . . . . . . . 5604 1 56 . 1 1 10 10 SER N N 15 122.8 0.1 . 1 . . . . . . . . 5604 1 57 . 1 1 10 10 SER HA H 1 4.53 0.02 . 1 . . . . . . . . 5604 1 58 . 1 1 10 10 SER HB2 H 1 3.66 0.02 . 1 . . . . . . . . 5604 1 59 . 1 1 11 11 GLY H H 1 8.71 0.02 . 1 . . . . . . . . 5604 1 60 . 1 1 11 11 GLY N N 15 111.2 0.1 . 1 . . . . . . . . 5604 1 61 . 1 1 11 11 GLY HA2 H 1 4.49 0.02 . 1 . . . . . . . . 5604 1 62 . 1 1 12 12 MET H H 1 8.78 0.02 . 1 . . . . . . . . 5604 1 63 . 1 1 12 12 MET N N 15 120.6 0.1 . 1 . . . . . . . . 5604 1 64 . 1 1 12 12 MET HA H 1 4.63 0.02 . 1 . . . . . . . . 5604 1 65 . 1 1 12 12 MET HB2 H 1 1.88 0.02 . 1 . . . . . . . . 5604 1 66 . 1 1 12 12 MET HG2 H 1 2.17 0.02 . 1 . . . . . . . . 5604 1 67 . 1 1 12 12 MET HG3 H 1 2.26 0.02 . 1 . . . . . . . . 5604 1 68 . 1 1 13 13 ASP H H 1 9.1 0.02 . 1 . . . . . . . . 5604 1 69 . 1 1 13 13 ASP N N 15 124.3 0.1 . 1 . . . . . . . . 5604 1 70 . 1 1 13 13 ASP HA H 1 4.83 0.02 . 1 . . . . . . . . 5604 1 71 . 1 1 13 13 ASP HB2 H 1 2.81 0.02 . 1 . . . . . . . . 5604 1 72 . 1 1 14 14 CYS H H 1 7.89 0.02 . 1 . . . . . . . . 5604 1 73 . 1 1 14 14 CYS N N 15 112.6 0.1 . 1 . . . . . . . . 5604 1 74 . 1 1 14 14 CYS HA H 1 4.5 0.02 . 1 . . . . . . . . 5604 1 75 . 1 1 14 14 CYS HB2 H 1 3.22 0.02 . 1 . . . . . . . . 5604 1 76 . 1 1 15 15 ALA H H 1 8.41 0.02 . 1 . . . . . . . . 5604 1 77 . 1 1 15 15 ALA N N 15 123.8 0.1 . 1 . . . . . . . . 5604 1 78 . 1 1 15 15 ALA HA H 1 3.09 0.02 . 1 . . . . . . . . 5604 1 79 . 1 1 15 15 ALA HB1 H 1 1.09 0.02 . 1 . . . . . . . . 5604 1 80 . 1 1 15 15 ALA HB2 H 1 1.09 0.02 . 1 . . . . . . . . 5604 1 81 . 1 1 15 15 ALA HB3 H 1 1.09 0.02 . 1 . . . . . . . . 5604 1 82 . 1 1 16 16 ALA H H 1 8.33 0.02 . 1 . . . . . . . . 5604 1 83 . 1 1 16 16 ALA N N 15 120.4 0.1 . 1 . . . . . . . . 5604 1 84 . 1 1 16 16 ALA HA H 1 3.99 0.02 . 1 . . . . . . . . 5604 1 85 . 1 1 16 16 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 5604 1 86 . 1 1 16 16 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5604 1 87 . 1 1 16 16 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 5604 1 88 . 1 1 17 17 CYS H H 1 7.71 0.02 . 1 . . . . . . . . 5604 1 89 . 1 1 17 17 CYS N N 15 118.7 0.1 . 1 . . . . . . . . 5604 1 90 . 1 1 17 17 CYS HA H 1 3.98 0.02 . 1 . . . . . . . . 5604 1 91 . 1 1 17 17 CYS HB2 H 1 3.14 0.02 . 1 . . . . . . . . 5604 1 92 . 1 1 18 18 ALA H H 1 7.4 0.02 . 1 . . . . . . . . 5604 1 93 . 1 1 18 18 ALA N N 15 120.4 0.1 . 1 . . . . . . . . 5604 1 94 . 1 1 18 18 ALA HA H 1 3.91 0.02 . 1 . . . . . . . . 5604 1 95 . 1 1 18 18 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 5604 1 96 . 1 1 18 18 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 5604 1 97 . 1 1 18 18 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 5604 1 98 . 1 1 19 19 ARG H H 1 7.47 0.02 . 1 . . . . . . . . 5604 1 99 . 1 1 19 19 ARG N N 15 115.8 0.1 . 1 . . . . . . . . 5604 1 100 . 1 1 19 19 ARG HA H 1 4.06 0.02 . 1 . . . . . . . . 5604 1 101 . 1 1 19 19 ARG HB2 H 1 1.8 0.02 . 1 . . . . . . . . 5604 1 102 . 1 1 19 19 ARG HG2 H 1 1.63 0.02 . 2 . . . . . . . . 5604 1 103 . 1 1 19 19 ARG HD2 H 1 3.15 0.02 . 2 . . . . . . . . 5604 1 104 . 1 1 20 20 LYS H H 1 7.28 0.02 . 1 . . . . . . . . 5604 1 105 . 1 1 20 20 LYS N N 15 119.3 0.1 . 1 . . . . . . . . 5604 1 106 . 1 1 20 20 LYS HA H 1 3.94 0.02 . 1 . . . . . . . . 5604 1 107 . 1 1 20 20 LYS HB2 H 1 1.89 0.02 . 1 . . . . . . . . 5604 1 108 . 1 1 20 20 LYS HD2 H 1 1.57 0.02 . 2 . . . . . . . . 5604 1 109 . 1 1 20 20 LYS HG2 H 1 1.38 0.02 . 2 . . . . . . . . 5604 1 110 . 1 1 20 20 LYS HE2 H 1 2.91 0.02 . 2 . . . . . . . . 5604 1 111 . 1 1 21 21 VAL H H 1 7.89 0.02 . 1 . . . . . . . . 5604 1 112 . 1 1 21 21 VAL N N 15 120.9 0.1 . 1 . . . . . . . . 5604 1 113 . 1 1 21 21 VAL HA H 1 3.13 0.02 . 1 . . . . . . . . 5604 1 114 . 1 1 21 21 VAL HB H 1 1.93 0.02 . 1 . . . . . . . . 5604 1 115 . 1 1 21 21 VAL HG11 H 1 0.55 0.02 . 1 . . . . . . . . 5604 1 116 . 1 1 21 21 VAL HG12 H 1 0.55 0.02 . 1 . . . . . . . . 5604 1 117 . 1 1 21 21 VAL HG13 H 1 0.55 0.02 . 1 . . . . . . . . 5604 1 118 . 1 1 21 21 VAL HG21 H 1 0.20 0.02 . 1 . . . . . . . . 5604 1 119 . 1 1 21 21 VAL HG22 H 1 0.20 0.02 . 1 . . . . . . . . 5604 1 120 . 1 1 21 21 VAL HG23 H 1 0.20 0.02 . 1 . . . . . . . . 5604 1 121 . 1 1 22 22 GLU H H 1 8.11 0.02 . 1 . . . . . . . . 5604 1 122 . 1 1 22 22 GLU N N 15 118.1 0.1 . 1 . . . . . . . . 5604 1 123 . 1 1 22 22 GLU HA H 1 3.42 0.02 . 1 . . . . . . . . 5604 1 124 . 1 1 22 22 GLU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 5604 1 125 . 1 1 22 22 GLU HG2 H 1 2.19 0.02 . 1 . . . . . . . . 5604 1 126 . 1 1 22 22 GLU HG3 H 1 2.09 0.02 . 1 . . . . . . . . 5604 1 127 . 1 1 23 23 ASN H H 1 8.2 0.02 . 1 . . . . . . . . 5604 1 128 . 1 1 23 23 ASN N N 15 114.8 0.1 . 1 . . . . . . . . 5604 1 129 . 1 1 23 23 ASN HA H 1 4.2 0.02 . 1 . . . . . . . . 5604 1 130 . 1 1 23 23 ASN HB2 H 1 2.67 0.02 . 1 . . . . . . . . 5604 1 131 . 1 1 23 23 ASN HD21 H 1 6.78 0.02 . 1 . . . . . . . . 5604 1 132 . 1 1 23 23 ASN HD22 H 1 7.55 0.02 . 1 . . . . . . . . 5604 1 133 . 1 1 24 24 ALA H H 1 7.58 0.02 . 1 . . . . . . . . 5604 1 134 . 1 1 24 24 ALA N N 15 120.4 0.1 . 1 . . . . . . . . 5604 1 135 . 1 1 24 24 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 5604 1 136 . 1 1 24 24 ALA HB1 H 1 1.3 0.02 . 1 . . . . . . . . 5604 1 137 . 1 1 24 24 ALA HB2 H 1 1.3 0.02 . 1 . . . . . . . . 5604 1 138 . 1 1 24 24 ALA HB3 H 1 1.3 0.02 . 1 . . . . . . . . 5604 1 139 . 1 1 25 25 VAL H H 1 7.65 0.02 . 1 . . . . . . . . 5604 1 140 . 1 1 25 25 VAL N N 15 115.5 0.1 . 1 . . . . . . . . 5604 1 141 . 1 1 25 25 VAL HA H 1 3.56 0.02 . 1 . . . . . . . . 5604 1 142 . 1 1 25 25 VAL HB H 1 1.95 0.02 . 1 . . . . . . . . 5604 1 143 . 1 1 25 25 VAL HG11 H 1 0.83 0.02 . 2 . . . . . . . . 5604 1 144 . 1 1 25 25 VAL HG12 H 1 0.83 0.02 . 2 . . . . . . . . 5604 1 145 . 1 1 25 25 VAL HG13 H 1 0.83 0.02 . 2 . . . . . . . . 5604 1 146 . 1 1 26 26 ARG H H 1 8.25 0.02 . 1 . . . . . . . . 5604 1 147 . 1 1 26 26 ARG N N 15 116.8 0.1 . 1 . . . . . . . . 5604 1 148 . 1 1 26 26 ARG HA H 1 3.75 0.02 . 1 . . . . . . . . 5604 1 149 . 1 1 26 26 ARG HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5604 1 150 . 1 1 26 26 ARG HG2 H 1 1.62 0.02 . 1 . . . . . . . . 5604 1 151 . 1 1 26 26 ARG HG3 H 1 1.57 0.02 . 1 . . . . . . . . 5604 1 152 . 1 1 26 26 ARG HD2 H 1 3.14 0.02 . 1 . . . . . . . . 5604 1 153 . 1 1 26 26 ARG HD3 H 1 3.08 0.02 . 1 . . . . . . . . 5604 1 154 . 1 1 27 27 GLN H H 1 6.86 0.02 . 1 . . . . . . . . 5604 1 155 . 1 1 27 27 GLN N N 15 112.3 0.1 . 1 . . . . . . . . 5604 1 156 . 1 1 27 27 GLN HA H 1 4.15 0.02 . 1 . . . . . . . . 5604 1 157 . 1 1 27 27 GLN HB2 H 1 1.84 0.02 . 1 . . . . . . . . 5604 1 158 . 1 1 27 27 GLN HG2 H 1 2.37 0.02 . 1 . . . . . . . . 5604 1 159 . 1 1 27 27 GLN HG3 H 1 2.17 0.02 . 1 . . . . . . . . 5604 1 160 . 1 1 27 27 GLN HE21 H 1 7.33 0.02 . 1 . . . . . . . . 5604 1 161 . 1 1 27 27 GLN HE22 H 1 6.74 0.02 . 1 . . . . . . . . 5604 1 162 . 1 1 28 28 LEU H H 1 7.46 0.02 . 1 . . . . . . . . 5604 1 163 . 1 1 28 28 LEU N N 15 120.4 0.1 . 1 . . . . . . . . 5604 1 164 . 1 1 28 28 LEU HA H 1 4.13 0.02 . 1 . . . . . . . . 5604 1 165 . 1 1 28 28 LEU HB2 H 1 1.92 0.02 . 1 . . . . . . . . 5604 1 166 . 1 1 28 28 LEU HG H 1 1.79 0.02 . 1 . . . . . . . . 5604 1 167 . 1 1 28 28 LEU HD11 H 1 1.20 0.02 . 2 . . . . . . . . 5604 1 168 . 1 1 28 28 LEU HD12 H 1 1.20 0.02 . 2 . . . . . . . . 5604 1 169 . 1 1 28 28 LEU HD13 H 1 1.20 0.02 . 2 . . . . . . . . 5604 1 170 . 1 1 29 29 ALA H H 1 8.25 0.02 . 1 . . . . . . . . 5604 1 171 . 1 1 29 29 ALA N N 15 125.3 0.1 . 1 . . . . . . . . 5604 1 172 . 1 1 29 29 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 5604 1 173 . 1 1 29 29 ALA HB1 H 1 1.27 0.02 . 1 . . . . . . . . 5604 1 174 . 1 1 29 29 ALA HB2 H 1 1.27 0.02 . 1 . . . . . . . . 5604 1 175 . 1 1 29 29 ALA HB3 H 1 1.27 0.02 . 1 . . . . . . . . 5604 1 176 . 1 1 30 30 GLY H H 1 8.49 0.02 . 1 . . . . . . . . 5604 1 177 . 1 1 30 30 GLY N N 15 108.5 0.1 . 1 . . . . . . . . 5604 1 178 . 1 1 30 30 GLY HA2 H 1 3.65 0.02 . 1 . . . . . . . . 5604 1 179 . 1 1 31 31 VAL H H 1 7.21 0.02 . 1 . . . . . . . . 5604 1 180 . 1 1 31 31 VAL N N 15 118.5 0.1 . 1 . . . . . . . . 5604 1 181 . 1 1 31 31 VAL HA H 1 3.74 0.02 . 1 . . . . . . . . 5604 1 182 . 1 1 31 31 VAL HB H 1 2.04 0.02 . 1 . . . . . . . . 5604 1 183 . 1 1 31 31 VAL HG11 H 1 0.78 0.02 . 1 . . . . . . . . 5604 1 184 . 1 1 31 31 VAL HG12 H 1 0.78 0.02 . 1 . . . . . . . . 5604 1 185 . 1 1 31 31 VAL HG13 H 1 0.78 0.02 . 1 . . . . . . . . 5604 1 186 . 1 1 31 31 VAL HG21 H 1 0.69 0.02 . 1 . . . . . . . . 5604 1 187 . 1 1 31 31 VAL HG22 H 1 0.69 0.02 . 1 . . . . . . . . 5604 1 188 . 1 1 31 31 VAL HG23 H 1 0.69 0.02 . 1 . . . . . . . . 5604 1 189 . 1 1 32 32 ASN H H 1 9.24 0.02 . 1 . . . . . . . . 5604 1 190 . 1 1 32 32 ASN N N 15 126.2 0.1 . 1 . . . . . . . . 5604 1 191 . 1 1 32 32 ASN HA H 1 4.8 0.02 . 1 . . . . . . . . 5604 1 192 . 1 1 32 32 ASN HB2 H 1 2.68 0.02 . 1 . . . . . . . . 5604 1 193 . 1 1 32 32 ASN HD22 H 1 7.29 0.02 . 1 . . . . . . . . 5604 1 194 . 1 1 32 32 ASN HD21 H 1 6.95 0.02 . 1 . . . . . . . . 5604 1 195 . 1 1 33 33 GLN H H 1 7.79 0.02 . 1 . . . . . . . . 5604 1 196 . 1 1 33 33 GLN N N 15 117.3 0.1 . 1 . . . . . . . . 5604 1 197 . 1 1 33 33 GLN HA H 1 4.53 0.02 . 1 . . . . . . . . 5604 1 198 . 1 1 33 33 GLN HB2 H 1 2.04 0.02 . 1 . . . . . . . . 5604 1 199 . 1 1 33 33 GLN HG2 H 1 2.2 0.02 . 2 . . . . . . . . 5604 1 200 . 1 1 33 33 GLN HE21 H 1 6.68 0.02 . 1 . . . . . . . . 5604 1 201 . 1 1 33 33 GLN HE22 H 1 7.40 0.02 . 1 . . . . . . . . 5604 1 202 . 1 1 34 34 VAL H H 1 8.5 0.02 . 1 . . . . . . . . 5604 1 203 . 1 1 34 34 VAL N N 15 122.0 0.1 . 1 . . . . . . . . 5604 1 204 . 1 1 34 34 VAL HA H 1 4.97 0.02 . 1 . . . . . . . . 5604 1 205 . 1 1 34 34 VAL HB H 1 1.84 0.02 . 1 . . . . . . . . 5604 1 206 . 1 1 34 34 VAL HG21 H 1 0.80 0.02 . 2 . . . . . . . . 5604 1 207 . 1 1 34 34 VAL HG22 H 1 0.80 0.02 . 2 . . . . . . . . 5604 1 208 . 1 1 34 34 VAL HG23 H 1 0.80 0.02 . 2 . . . . . . . . 5604 1 209 . 1 1 35 35 GLN H H 1 8.93 0.02 . 1 . . . . . . . . 5604 1 210 . 1 1 35 35 GLN N N 15 124.9 0.1 . 1 . . . . . . . . 5604 1 211 . 1 1 35 35 GLN HA H 1 4.6 0.02 . 1 . . . . . . . . 5604 1 212 . 1 1 35 35 GLN HB2 H 1 1.87 0.02 . 1 . . . . . . . . 5604 1 213 . 1 1 35 35 GLN HG2 H 1 2.18 0.02 . 1 . . . . . . . . 5604 1 214 . 1 1 35 35 GLN HG3 H 1 2.03 0.02 . 1 . . . . . . . . 5604 1 215 . 1 1 35 35 GLN HE21 H 1 6.61 0.02 . 1 . . . . . . . . 5604 1 216 . 1 1 35 35 GLN HE22 H 1 7.44 0.02 . 1 . . . . . . . . 5604 1 217 . 1 1 36 36 VAL H H 1 9.12 0.02 . 1 . . . . . . . . 5604 1 218 . 1 1 36 36 VAL N N 15 123.1 0.1 . 1 . . . . . . . . 5604 1 219 . 1 1 36 36 VAL HA H 1 4.83 0.02 . 1 . . . . . . . . 5604 1 220 . 1 1 36 36 VAL HB H 1 1.89 0.02 . 1 . . . . . . . . 5604 1 221 . 1 1 36 36 VAL HG11 H 1 0.71 0.02 . 1 . . . . . . . . 5604 1 222 . 1 1 36 36 VAL HG12 H 1 0.71 0.02 . 1 . . . . . . . . 5604 1 223 . 1 1 36 36 VAL HG13 H 1 0.71 0.02 . 1 . . . . . . . . 5604 1 224 . 1 1 36 36 VAL HG21 H 1 0.81 0.02 . 1 . . . . . . . . 5604 1 225 . 1 1 36 36 VAL HG22 H 1 0.81 0.02 . 1 . . . . . . . . 5604 1 226 . 1 1 36 36 VAL HG23 H 1 0.81 0.02 . 1 . . . . . . . . 5604 1 227 . 1 1 37 37 LEU H H 1 9.08 0.02 . 1 . . . . . . . . 5604 1 228 . 1 1 37 37 LEU N N 15 129.8 0.1 . 1 . . . . . . . . 5604 1 229 . 1 1 37 37 LEU HA H 1 4.58 0.02 . 1 . . . . . . . . 5604 1 230 . 1 1 37 37 LEU HB2 H 1 1.73 0.02 . 1 . . . . . . . . 5604 1 231 . 1 1 37 37 LEU HG H 1 1.41 0.02 . 1 . . . . . . . . 5604 1 232 . 1 1 37 37 LEU HD11 H 1 0.71 0.02 . 2 . . . . . . . . 5604 1 233 . 1 1 37 37 LEU HD12 H 1 0.71 0.02 . 2 . . . . . . . . 5604 1 234 . 1 1 37 37 LEU HD13 H 1 0.71 0.02 . 2 . . . . . . . . 5604 1 235 . 1 1 38 38 PHE H H 1 8.42 0.02 . 1 . . . . . . . . 5604 1 236 . 1 1 38 38 PHE N N 15 123.4 0.1 . 1 . . . . . . . . 5604 1 237 . 1 1 38 38 PHE HA H 1 3.94 0.02 . 1 . . . . . . . . 5604 1 238 . 1 1 38 38 PHE HB2 H 1 2.79 0.02 . 1 . . . . . . . . 5604 1 239 . 1 1 38 38 PHE HD1 H 1 6.99 0.02 . 3 . . . . . . . . 5604 1 240 . 1 1 38 38 PHE HE1 H 1 7.14 0.02 . 3 . . . . . . . . 5604 1 241 . 1 1 38 38 PHE HZ H 1 7.05 0.02 . 1 . . . . . . . . 5604 1 242 . 1 1 39 39 ALA H H 1 8.62 0.02 . 1 . . . . . . . . 5604 1 243 . 1 1 39 39 ALA N N 15 119.7 0.1 . 1 . . . . . . . . 5604 1 244 . 1 1 39 39 ALA HA H 1 3.81 0.02 . 1 . . . . . . . . 5604 1 245 . 1 1 39 39 ALA HB1 H 1 1.31 0.02 . 1 . . . . . . . . 5604 1 246 . 1 1 39 39 ALA HB2 H 1 1.31 0.02 . 1 . . . . . . . . 5604 1 247 . 1 1 39 39 ALA HB3 H 1 1.31 0.02 . 1 . . . . . . . . 5604 1 248 . 1 1 40 40 THR H H 1 6.79 0.02 . 1 . . . . . . . . 5604 1 249 . 1 1 40 40 THR N N 15 102.2 0.1 . 1 . . . . . . . . 5604 1 250 . 1 1 40 40 THR HA H 1 4.33 0.02 . 1 . . . . . . . . 5604 1 251 . 1 1 40 40 THR HB H 1 3.8 0.02 . 1 . . . . . . . . 5604 1 252 . 1 1 40 40 THR HG21 H 1 0.99 0.02 . 1 . . . . . . . . 5604 1 253 . 1 1 40 40 THR HG22 H 1 0.99 0.02 . 1 . . . . . . . . 5604 1 254 . 1 1 40 40 THR HG23 H 1 0.99 0.02 . 1 . . . . . . . . 5604 1 255 . 1 1 41 41 GLU H H 1 7.58 0.02 . 1 . . . . . . . . 5604 1 256 . 1 1 41 41 GLU N N 15 117.4 0.1 . 1 . . . . . . . . 5604 1 257 . 1 1 41 41 GLU HA H 1 3.37 0.02 . 1 . . . . . . . . 5604 1 258 . 1 1 41 41 GLU HB2 H 1 1.92 0.02 . 1 . . . . . . . . 5604 1 259 . 1 1 41 41 GLU HG2 H 1 2.12 0.02 . 1 . . . . . . . . 5604 1 260 . 1 1 41 41 GLU HG3 H 1 2.45 0.02 . 1 . . . . . . . . 5604 1 261 . 1 1 42 42 LYS H H 1 7.58 0.02 . 1 . . . . . . . . 5604 1 262 . 1 1 42 42 LYS N N 15 117.2 0.1 . 1 . . . . . . . . 5604 1 263 . 1 1 42 42 LYS HA H 1 5.04 0.02 . 1 . . . . . . . . 5604 1 264 . 1 1 42 42 LYS HB2 H 1 1.58 0.02 . 1 . . . . . . . . 5604 1 265 . 1 1 42 42 LYS HG2 H 1 1.18 0.02 . 2 . . . . . . . . 5604 1 266 . 1 1 42 42 LYS HD2 H 1 1.46 0.02 . 1 . . . . . . . . 5604 1 267 . 1 1 42 42 LYS HD3 H 1 1.37 0.02 . 1 . . . . . . . . 5604 1 268 . 1 1 42 42 LYS HE2 H 1 2.74 0.02 . 1 . . . . . . . . 5604 1 269 . 1 1 42 42 LYS HE3 H 1 2.74 0.02 . 1 . . . . . . . . 5604 1 270 . 1 1 43 43 LEU H H 1 8.93 0.02 . 1 . . . . . . . . 5604 1 271 . 1 1 43 43 LEU N N 15 126.5 0.1 . 1 . . . . . . . . 5604 1 272 . 1 1 43 43 LEU HA H 1 4.95 0.02 . 1 . . . . . . . . 5604 1 273 . 1 1 43 43 LEU HB2 H 1 1.53 0.02 . 1 . . . . . . . . 5604 1 274 . 1 1 43 43 LEU HG H 1 1.06 0.02 . 1 . . . . . . . . 5604 1 275 . 1 1 43 43 LEU HD11 H 1 0.35 0.02 . 1 . . . . . . . . 5604 1 276 . 1 1 43 43 LEU HD12 H 1 0.35 0.02 . 1 . . . . . . . . 5604 1 277 . 1 1 43 43 LEU HD13 H 1 0.35 0.02 . 1 . . . . . . . . 5604 1 278 . 1 1 43 43 LEU HD21 H 1 0.62 0.02 . 1 . . . . . . . . 5604 1 279 . 1 1 43 43 LEU HD22 H 1 0.62 0.02 . 1 . . . . . . . . 5604 1 280 . 1 1 43 43 LEU HD23 H 1 0.62 0.02 . 1 . . . . . . . . 5604 1 281 . 1 1 44 44 VAL H H 1 9.07 0.02 . 1 . . . . . . . . 5604 1 282 . 1 1 44 44 VAL N N 15 126.2 0.1 . 1 . . . . . . . . 5604 1 283 . 1 1 44 44 VAL HA H 1 4.91 0.02 . 1 . . . . . . . . 5604 1 284 . 1 1 44 44 VAL HB H 1 1.88 0.02 . 1 . . . . . . . . 5604 1 285 . 1 1 44 44 VAL HG11 H 1 0.73 0.02 . 1 . . . . . . . . 5604 1 286 . 1 1 44 44 VAL HG12 H 1 0.73 0.02 . 1 . . . . . . . . 5604 1 287 . 1 1 44 44 VAL HG13 H 1 0.73 0.02 . 1 . . . . . . . . 5604 1 288 . 1 1 44 44 VAL HG21 H 1 0.76 0.02 . 1 . . . . . . . . 5604 1 289 . 1 1 44 44 VAL HG22 H 1 0.76 0.02 . 1 . . . . . . . . 5604 1 290 . 1 1 44 44 VAL HG23 H 1 0.76 0.02 . 1 . . . . . . . . 5604 1 291 . 1 1 45 45 VAL H H 1 9.46 0.02 . 1 . . . . . . . . 5604 1 292 . 1 1 45 45 VAL N N 15 127.2 0.1 . 1 . . . . . . . . 5604 1 293 . 1 1 45 45 VAL HA H 1 4.82 0.02 . 1 . . . . . . . . 5604 1 294 . 1 1 45 45 VAL HB H 1 2.2 0.02 . 1 . . . . . . . . 5604 1 295 . 1 1 45 45 VAL HG11 H 1 1.03 0.02 . 1 . . . . . . . . 5604 1 296 . 1 1 45 45 VAL HG12 H 1 1.03 0.02 . 1 . . . . . . . . 5604 1 297 . 1 1 45 45 VAL HG13 H 1 1.03 0.02 . 1 . . . . . . . . 5604 1 298 . 1 1 45 45 VAL HG21 H 1 1.05 0.02 . 1 . . . . . . . . 5604 1 299 . 1 1 45 45 VAL HG22 H 1 1.05 0.02 . 1 . . . . . . . . 5604 1 300 . 1 1 45 45 VAL HG23 H 1 1.05 0.02 . 1 . . . . . . . . 5604 1 301 . 1 1 46 46 ASP H H 1 8.71 0.02 . 1 . . . . . . . . 5604 1 302 . 1 1 46 46 ASP N N 15 127.1 0.1 . 1 . . . . . . . . 5604 1 303 . 1 1 46 46 ASP HA H 1 5.52 0.02 . 1 . . . . . . . . 5604 1 304 . 1 1 46 46 ASP HB2 H 1 2.66 0.02 . 1 . . . . . . . . 5604 1 305 . 1 1 47 47 ALA H H 1 9.15 0.02 . 1 . . . . . . . . 5604 1 306 . 1 1 47 47 ALA N N 15 126.7 0.1 . 1 . . . . . . . . 5604 1 307 . 1 1 47 47 ALA HA H 1 5.25 0.02 . 1 . . . . . . . . 5604 1 308 . 1 1 47 47 ALA HB1 H 1 1.62 0.02 . 1 . . . . . . . . 5604 1 309 . 1 1 47 47 ALA HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5604 1 310 . 1 1 47 47 ALA HB3 H 1 1.62 0.02 . 1 . . . . . . . . 5604 1 311 . 1 1 48 48 ASP H H 1 8.89 0.02 . 1 . . . . . . . . 5604 1 312 . 1 1 48 48 ASP N N 15 119.6 0.1 . 1 . . . . . . . . 5604 1 313 . 1 1 48 48 ASP HA H 1 4.61 0.02 . 1 . . . . . . . . 5604 1 314 . 1 1 48 48 ASP HB2 H 1 2.67 0.02 . 1 . . . . . . . . 5604 1 315 . 1 1 49 49 ASN H H 1 7.65 0.02 . 1 . . . . . . . . 5604 1 316 . 1 1 49 49 ASN N N 15 114.5 0.1 . 1 . . . . . . . . 5604 1 317 . 1 1 49 49 ASN HA H 1 4.75 0.02 . 1 . . . . . . . . 5604 1 318 . 1 1 49 49 ASN HB2 H 1 2.71 0.02 . 1 . . . . . . . . 5604 1 319 . 1 1 49 49 ASN HD21 H 1 7.40 0.02 . 1 . . . . . . . . 5604 1 320 . 1 1 49 49 ASN HD22 H 1 6.66 0.02 . 1 . . . . . . . . 5604 1 321 . 1 1 50 50 ASP H H 1 8.35 0.02 . 1 . . . . . . . . 5604 1 322 . 1 1 50 50 ASP N N 15 116.1 0.1 . 1 . . . . . . . . 5604 1 323 . 1 1 50 50 ASP HA H 1 4.66 0.02 . 1 . . . . . . . . 5604 1 324 . 1 1 50 50 ASP HB2 H 1 2.9 0.02 . 1 . . . . . . . . 5604 1 325 . 1 1 51 51 ILE H H 1 7.06 0.02 . 1 . . . . . . . . 5604 1 326 . 1 1 51 51 ILE N N 15 121.0 0.1 . 1 . . . . . . . . 5604 1 327 . 1 1 51 51 ILE HA H 1 4.53 0.02 . 1 . . . . . . . . 5604 1 328 . 1 1 51 51 ILE HB H 1 2.13 0.02 . 1 . . . . . . . . 5604 1 329 . 1 1 51 51 ILE HG12 H 1 1.20 0.02 . 1 . . . . . . . . 5604 1 330 . 1 1 51 51 ILE HG13 H 1 1.06 0.02 . 1 . . . . . . . . 5604 1 331 . 1 1 51 51 ILE HG21 H 1 0.79 0.02 . 1 . . . . . . . . 5604 1 332 . 1 1 51 51 ILE HG22 H 1 0.79 0.02 . 1 . . . . . . . . 5604 1 333 . 1 1 51 51 ILE HG23 H 1 0.79 0.02 . 1 . . . . . . . . 5604 1 334 . 1 1 52 52 ARG H H 1 7.75 0.02 . 1 . . . . . . . . 5604 1 335 . 1 1 52 52 ARG N N 15 121.1 0.1 . 1 . . . . . . . . 5604 1 336 . 1 1 52 52 ARG HA H 1 3.5 0.02 . 1 . . . . . . . . 5604 1 337 . 1 1 52 52 ARG HB2 H 1 1.86 0.02 . 1 . . . . . . . . 5604 1 338 . 1 1 52 52 ARG HG2 H 1 1.23 0.02 . 1 . . . . . . . . 5604 1 339 . 1 1 52 52 ARG HG3 H 1 0.84 0.02 . 1 . . . . . . . . 5604 1 340 . 1 1 52 52 ARG HD2 H 1 3.00 0.02 . 1 . . . . . . . . 5604 1 341 . 1 1 52 52 ARG HD3 H 1 2.93 0.02 . 1 . . . . . . . . 5604 1 342 . 1 1 53 53 ALA H H 1 8.66 0.02 . 1 . . . . . . . . 5604 1 343 . 1 1 53 53 ALA N N 15 118.7 0.1 . 1 . . . . . . . . 5604 1 344 . 1 1 53 53 ALA HA H 1 4.01 0.02 . 1 . . . . . . . . 5604 1 345 . 1 1 53 53 ALA HB1 H 1 1.28 0.02 . 1 . . . . . . . . 5604 1 346 . 1 1 53 53 ALA HB2 H 1 1.28 0.02 . 1 . . . . . . . . 5604 1 347 . 1 1 53 53 ALA HB3 H 1 1.28 0.02 . 1 . . . . . . . . 5604 1 348 . 1 1 54 54 GLN H H 1 7.78 0.02 . 1 . . . . . . . . 5604 1 349 . 1 1 54 54 GLN N N 15 117.6 0.1 . 1 . . . . . . . . 5604 1 350 . 1 1 54 54 GLN HA H 1 3.96 0.02 . 1 . . . . . . . . 5604 1 351 . 1 1 54 54 GLN HB2 H 1 2.01 0.02 . 1 . . . . . . . . 5604 1 352 . 1 1 54 54 GLN HE21 H 1 6.84 0.02 . 1 . . . . . . . . 5604 1 353 . 1 1 54 54 GLN HG2 H 1 2.38 0.02 . 2 . . . . . . . . 5604 1 354 . 1 1 54 54 GLN HE22 H 1 7.41 0.02 . 1 . . . . . . . . 5604 1 355 . 1 1 55 55 VAL H H 1 8.12 0.02 . 1 . . . . . . . . 5604 1 356 . 1 1 55 55 VAL N N 15 121.6 0.1 . 1 . . . . . . . . 5604 1 357 . 1 1 55 55 VAL HA H 1 3.15 0.02 . 1 . . . . . . . . 5604 1 358 . 1 1 55 55 VAL HB H 1 1.71 0.02 . 1 . . . . . . . . 5604 1 359 . 1 1 55 55 VAL HG11 H 1 0.77 0.02 . 1 . . . . . . . . 5604 1 360 . 1 1 55 55 VAL HG12 H 1 0.77 0.02 . 1 . . . . . . . . 5604 1 361 . 1 1 55 55 VAL HG13 H 1 0.77 0.02 . 1 . . . . . . . . 5604 1 362 . 1 1 55 55 VAL HG21 H 1 -0.08 0.02 . 1 . . . . . . . . 5604 1 363 . 1 1 55 55 VAL HG22 H 1 -0.08 0.02 . 1 . . . . . . . . 5604 1 364 . 1 1 55 55 VAL HG23 H 1 -0.08 0.02 . 1 . . . . . . . . 5604 1 365 . 1 1 56 56 GLU H H 1 8.21 0.02 . 1 . . . . . . . . 5604 1 366 . 1 1 56 56 GLU N N 15 117.8 0.1 . 1 . . . . . . . . 5604 1 367 . 1 1 56 56 GLU HA H 1 3.43 0.02 . 1 . . . . . . . . 5604 1 368 . 1 1 56 56 GLU HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5604 1 369 . 1 1 56 56 GLU HG2 H 1 2.29 0.02 . 2 . . . . . . . . 5604 1 370 . 1 1 57 57 SER H H 1 7.81 0.02 . 1 . . . . . . . . 5604 1 371 . 1 1 57 57 SER N N 15 112.3 0.1 . 1 . . . . . . . . 5604 1 372 . 1 1 57 57 SER HA H 1 4.11 0.02 . 1 . . . . . . . . 5604 1 373 . 1 1 57 57 SER HB2 H 1 3.86 0.02 . 1 . . . . . . . . 5604 1 374 . 1 1 58 58 ALA H H 1 7.87 0.02 . 1 . . . . . . . . 5604 1 375 . 1 1 58 58 ALA N N 15 122.6 0.1 . 1 . . . . . . . . 5604 1 376 . 1 1 58 58 ALA HA H 1 3.98 0.02 . 1 . . . . . . . . 5604 1 377 . 1 1 58 58 ALA HB1 H 1 1.32 0.02 . 1 . . . . . . . . 5604 1 378 . 1 1 58 58 ALA HB2 H 1 1.32 0.02 . 1 . . . . . . . . 5604 1 379 . 1 1 58 58 ALA HB3 H 1 1.32 0.02 . 1 . . . . . . . . 5604 1 380 . 1 1 59 59 LEU H H 1 8.23 0.02 . 1 . . . . . . . . 5604 1 381 . 1 1 59 59 LEU N N 15 117.1 0.1 . 1 . . . . . . . . 5604 1 382 . 1 1 59 59 LEU HA H 1 4.0 0.02 . 1 . . . . . . . . 5604 1 383 . 1 1 59 59 LEU HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5604 1 384 . 1 1 59 59 LEU HG H 1 1.20 0.02 . 1 . . . . . . . . 5604 1 385 . 1 1 59 59 LEU HD11 H 1 0.56 0.02 . 1 . . . . . . . . 5604 1 386 . 1 1 59 59 LEU HD12 H 1 0.56 0.02 . 1 . . . . . . . . 5604 1 387 . 1 1 59 59 LEU HD13 H 1 0.56 0.02 . 1 . . . . . . . . 5604 1 388 . 1 1 59 59 LEU HD21 H 1 0.39 0.02 . 1 . . . . . . . . 5604 1 389 . 1 1 59 59 LEU HD22 H 1 0.39 0.02 . 1 . . . . . . . . 5604 1 390 . 1 1 59 59 LEU HD23 H 1 0.39 0.02 . 1 . . . . . . . . 5604 1 391 . 1 1 60 60 GLN H H 1 8.16 0.02 . 1 . . . . . . . . 5604 1 392 . 1 1 60 60 GLN N N 15 120.8 0.1 . 1 . . . . . . . . 5604 1 393 . 1 1 60 60 GLN HA H 1 4.29 0.02 . 1 . . . . . . . . 5604 1 394 . 1 1 60 60 GLN HB2 H 1 2.16 0.02 . 1 . . . . . . . . 5604 1 395 . 1 1 60 60 GLN HG2 H 1 2.45 0.02 . 1 . . . . . . . . 5604 1 396 . 1 1 60 60 GLN HG3 H 1 2.30 0.02 . 1 . . . . . . . . 5604 1 397 . 1 1 60 60 GLN HE21 H 1 7.24 0.02 . 1 . . . . . . . . 5604 1 398 . 1 1 60 60 GLN HE22 H 1 6.72 0.02 . 1 . . . . . . . . 5604 1 399 . 1 1 61 61 LYS H H 1 7.75 0.02 . 1 . . . . . . . . 5604 1 400 . 1 1 61 61 LYS N N 15 119.7 0.1 . 1 . . . . . . . . 5604 1 401 . 1 1 61 61 LYS HA H 1 3.91 0.02 . 1 . . . . . . . . 5604 1 402 . 1 1 61 61 LYS HB2 H 1 1.81 0.02 . 1 . . . . . . . . 5604 1 403 . 1 1 61 61 LYS HG2 H 1 1.38 0.02 . 2 . . . . . . . . 5604 1 404 . 1 1 61 61 LYS HD2 H 1 1.51 0.02 . 1 . . . . . . . . 5604 1 405 . 1 1 61 61 LYS HD3 H 1 1.56 0.02 . 1 . . . . . . . . 5604 1 406 . 1 1 61 61 LYS HE2 H 1 2.85 0.02 . 2 . . . . . . . . 5604 1 407 . 1 1 62 62 ALA H H 1 7.16 0.02 . 1 . . . . . . . . 5604 1 408 . 1 1 62 62 ALA N N 15 118.5 0.1 . 1 . . . . . . . . 5604 1 409 . 1 1 62 62 ALA HA H 1 4.27 0.02 . 1 . . . . . . . . 5604 1 410 . 1 1 62 62 ALA HB1 H 1 1.47 0.02 . 1 . . . . . . . . 5604 1 411 . 1 1 62 62 ALA HB2 H 1 1.47 0.02 . 1 . . . . . . . . 5604 1 412 . 1 1 62 62 ALA HB3 H 1 1.47 0.02 . 1 . . . . . . . . 5604 1 413 . 1 1 63 63 GLY H H 1 7.43 0.02 . 1 . . . . . . . . 5604 1 414 . 1 1 63 63 GLY N N 15 104.4 0.1 . 1 . . . . . . . . 5604 1 415 . 1 1 63 63 GLY HA2 H 1 3.84 0.02 . 1 . . . . . . . . 5604 1 416 . 1 1 64 64 TYR H H 1 7.89 0.02 . 1 . . . . . . . . 5604 1 417 . 1 1 64 64 TYR N N 15 119.9 0.1 . 1 . . . . . . . . 5604 1 418 . 1 1 64 64 TYR HA H 1 4.72 0.02 . 1 . . . . . . . . 5604 1 419 . 1 1 64 64 TYR HB2 H 1 2.94 0.02 . 1 . . . . . . . . 5604 1 420 . 1 1 64 64 TYR HD1 H 1 6.75 0.02 . 3 . . . . . . . . 5604 1 421 . 1 1 64 64 TYR HE1 H 1 6.48 0.02 . 3 . . . . . . . . 5604 1 422 . 1 1 65 65 SER H H 1 8.03 0.02 . 1 . . . . . . . . 5604 1 423 . 1 1 65 65 SER N N 15 113.4 0.1 . 1 . . . . . . . . 5604 1 424 . 1 1 65 65 SER HA H 1 4.61 0.02 . 1 . . . . . . . . 5604 1 425 . 1 1 65 65 SER HB2 H 1 3.66 0.02 . 1 . . . . . . . . 5604 1 426 . 1 1 66 66 LEU H H 1 8.56 0.02 . 1 . . . . . . . . 5604 1 427 . 1 1 66 66 LEU N N 15 123.2 0.1 . 1 . . . . . . . . 5604 1 428 . 1 1 66 66 LEU HA H 1 5.09 0.02 . 1 . . . . . . . . 5604 1 429 . 1 1 66 66 LEU HB2 H 1 1.36 0.02 . 1 . . . . . . . . 5604 1 430 . 1 1 66 66 LEU HG H 1 1.26 0.02 . 1 . . . . . . . . 5604 1 431 . 1 1 66 66 LEU HD11 H 1 0.20 0.02 . 1 . . . . . . . . 5604 1 432 . 1 1 66 66 LEU HD12 H 1 0.20 0.02 . 1 . . . . . . . . 5604 1 433 . 1 1 66 66 LEU HD13 H 1 0.20 0.02 . 1 . . . . . . . . 5604 1 434 . 1 1 66 66 LEU HD21 H 1 -0.03 0.02 . 1 . . . . . . . . 5604 1 435 . 1 1 66 66 LEU HD22 H 1 -0.03 0.02 . 1 . . . . . . . . 5604 1 436 . 1 1 66 66 LEU HD23 H 1 -0.03 0.02 . 1 . . . . . . . . 5604 1 437 . 1 1 67 67 ARG H H 1 8.7 0.02 . 1 . . . . . . . . 5604 1 438 . 1 1 67 67 ARG N N 15 120.4 0.1 . 1 . . . . . . . . 5604 1 439 . 1 1 67 67 ARG HA H 1 4.64 0.02 . 1 . . . . . . . . 5604 1 440 . 1 1 67 67 ARG HB2 H 1 1.76 0.02 . 1 . . . . . . . . 5604 1 441 . 1 1 67 67 ARG HG2 H 1 1.46 0.02 . 1 . . . . . . . . 5604 1 442 . 1 1 67 67 ARG HG3 H 1 1.52 0.02 . 1 . . . . . . . . 5604 1 443 . 1 1 67 67 ARG HD2 H 1 3.07 0.02 . 2 . . . . . . . . 5604 1 444 . 1 1 68 68 ASP H H 1 8.72 0.02 . 1 . . . . . . . . 5604 1 445 . 1 1 68 68 ASP N N 15 123.0 0.1 . 1 . . . . . . . . 5604 1 446 . 1 1 68 68 ASP HA H 1 4.48 0.02 . 1 . . . . . . . . 5604 1 447 . 1 1 68 68 ASP HB2 H 1 2.67 0.02 . 1 . . . . . . . . 5604 1 448 . 1 1 69 69 GLU H H 1 8.44 0.02 . 1 . . . . . . . . 5604 1 449 . 1 1 69 69 GLU N N 15 122.5 0.1 . 1 . . . . . . . . 5604 1 450 . 1 1 69 69 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 5604 1 451 . 1 1 69 69 GLU HB2 H 1 1.85 0.02 . 1 . . . . . . . . 5604 1 452 . 1 1 69 69 GLU HG2 H 1 2.02 0.02 . 1 . . . . . . . . 5604 1 453 . 1 1 69 69 GLU HG3 H 1 1.96 0.02 . 1 . . . . . . . . 5604 1 454 . 1 1 70 70 GLN H H 1 8.54 0.02 . 1 . . . . . . . . 5604 1 455 . 1 1 70 70 GLN N N 15 121.2 0.1 . 1 . . . . . . . . 5604 1 456 . 1 1 70 70 GLN HA H 1 4.22 0.02 . 1 . . . . . . . . 5604 1 457 . 1 1 70 70 GLN HB2 H 1 1.86 0.02 . 1 . . . . . . . . 5604 1 458 . 1 1 70 70 GLN HG2 H 1 2.22 0.02 . 1 . . . . . . . . 5604 1 459 . 1 1 70 70 GLN HG3 H 1 1.47 0.02 . 1 . . . . . . . . 5604 1 460 . 1 1 70 70 GLN HE21 H 1 6.72 0.02 . 1 . . . . . . . . 5604 1 461 . 1 1 70 70 GLN HE22 H 1 7.49 0.02 . 1 . . . . . . . . 5604 1 462 . 1 1 71 71 ALA H H 1 8.11 0.02 . 1 . . . . . . . . 5604 1 463 . 1 1 71 71 ALA N N 15 124.9 0.1 . 1 . . . . . . . . 5604 1 464 . 1 1 71 71 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 5604 1 465 . 1 1 71 71 ALA HB1 H 1 1.27 0.02 . 1 . . . . . . . . 5604 1 466 . 1 1 71 71 ALA HB2 H 1 1.27 0.02 . 1 . . . . . . . . 5604 1 467 . 1 1 71 71 ALA HB3 H 1 1.27 0.02 . 1 . . . . . . . . 5604 1 468 . 1 1 72 72 ALA H H 1 8.18 0.02 . 1 . . . . . . . . 5604 1 469 . 1 1 72 72 ALA N N 15 124.2 0.1 . 1 . . . . . . . . 5604 1 470 . 1 1 72 72 ALA HA H 1 4.21 0.02 . 1 . . . . . . . . 5604 1 471 . 1 1 72 72 ALA HB1 H 1 1.26 0.02 . 1 . . . . . . . . 5604 1 472 . 1 1 72 72 ALA HB2 H 1 1.26 0.02 . 1 . . . . . . . . 5604 1 473 . 1 1 72 72 ALA HB3 H 1 1.26 0.02 . 1 . . . . . . . . 5604 1 474 . 1 1 73 73 GLU H H 1 7.82 0.02 . 1 . . . . . . . . 5604 1 475 . 1 1 73 73 GLU N N 15 124.8 0.1 . 1 . . . . . . . . 5604 1 476 . 1 1 73 73 GLU HA H 1 3.98 0.02 . 1 . . . . . . . . 5604 1 477 . 1 1 73 73 GLU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 5604 1 478 . 1 1 73 73 GLU HG2 H 1 2.06 0.02 . 2 . . . . . . . . 5604 1 stop_ save_