data_6594 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6594 _Entry.Title ; Elucidation of the high-resolution solution structure of a trypanosomatid FYVE domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-14 _Entry.Accession_date 2005-04-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 H. Mertens . D.T. . 6594 2 J. Callaghan . M. . 6594 3 M. McConville . J. . 6594 4 P. Gooley . R. . 6594 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6594 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 323 6594 '15N chemical shifts' 87 6594 '1H chemical shifts' 492 6594 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 . . 2007-03-27 . original author 'original release' 6594 1 . . 2007-11-14 . update BMRB 'complete the entry citation' 6594 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1Z2Q 'BMRB Entry Tracking System' 6594 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6594 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A high-resolution solution structure of a trypanosomatid FYVE domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 11 _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 2552 _Citation.Page_last 2559 _Citation.Year 2007 _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 H. Mertens . D.T. . 6594 1 2 J. Callaghan . M. . 6594 1 3 J. Swarbrick . D. . 6594 1 4 M. McConville . J. . 6594 1 5 P. Gooley . R. . 6594 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'FYVE domain' 6594 1 'MEMBRANE PROTEIN' 6594 1 Zinc-finger 6594 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 6594 _Assembly.ID 1 _Assembly.Name 'Leishmania major FYVE domain containing protein 1' _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 other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6594 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 LM5-1 1 $LM5-1 . . . native . . . . . 6594 1 2 'ZINC (II) ION, 1' 2 $ZN . . . native . . . . . 6594 1 3 'ZINC (II) ION, 2' 2 $ZN . . . native . . . . . 6594 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 coordination single . 1 . 1 CYS 24 24 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6594 1 2 coordination single . 1 . 1 CYS 51 51 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6594 1 3 coordination single . 1 . 1 CYS 27 27 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6594 1 4 coordination single . 1 . 1 CYS 48 48 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6594 1 5 coordination single . 1 . 1 CYS 40 40 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6594 1 6 coordination single . 1 . 1 CYS 73 73 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6594 1 7 coordination single . 1 . 1 CYS 43 43 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6594 1 8 coordination single . 1 . 1 CYS 70 70 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6594 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1Z2Q . . . . . ; A Chain A, High resolution solution structure of the LM5-1 FYVE domain from Leishmania major ; 6594 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Leishmania major FYVE domain containing protein 1' system 6594 1 LM5-1 abbreviation 6594 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LM5-1 _Entity.Sf_category entity _Entity.Sf_framecode LM5-1 _Entity.Entry_ID 6594 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Leishmania major FYVE domain containing protein 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSMGEKQSKGYWQEDED APACNGCGCVFTTTVRRHHC RNCGYVLCGDCSRHRAAIPM RGITEPERVCDACYLALRSS NMAG ; _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . PDB 1Z2Q . 'High-Resolution Solution Structure Of The Lm5-1 Fyve Domain From Leishmania Major' . . . . . 100.00 84 100.00 100.00 7.67e-43 . . . . 6594 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Leishmania major FYVE domain containing protein 1' common 6594 1 LM5-1 abbreviation 6594 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 . GLY . 6594 1 2 . PRO . 6594 1 3 . LEU . 6594 1 4 . GLY . 6594 1 5 . SER . 6594 1 6 . MET . 6594 1 7 . GLY . 6594 1 8 . GLU . 6594 1 9 . LYS . 6594 1 10 . GLN . 6594 1 11 . SER . 6594 1 12 . LYS . 6594 1 13 . GLY . 6594 1 14 . TYR . 6594 1 15 . TRP . 6594 1 16 . GLN . 6594 1 17 . GLU . 6594 1 18 . ASP . 6594 1 19 . GLU . 6594 1 20 . ASP . 6594 1 21 . ALA . 6594 1 22 . PRO . 6594 1 23 . ALA . 6594 1 24 . CYS . 6594 1 25 . ASN . 6594 1 26 . GLY . 6594 1 27 . CYS . 6594 1 28 . GLY . 6594 1 29 . CYS . 6594 1 30 . VAL . 6594 1 31 . PHE . 6594 1 32 . THR . 6594 1 33 . THR . 6594 1 34 . THR . 6594 1 35 . VAL . 6594 1 36 . ARG . 6594 1 37 . ARG . 6594 1 38 . HIS . 6594 1 39 . HIS . 6594 1 40 . CYS . 6594 1 41 . ARG . 6594 1 42 . ASN . 6594 1 43 . CYS . 6594 1 44 . GLY . 6594 1 45 . TYR . 6594 1 46 . VAL . 6594 1 47 . LEU . 6594 1 48 . CYS . 6594 1 49 . GLY . 6594 1 50 . ASP . 6594 1 51 . CYS . 6594 1 52 . SER . 6594 1 53 . ARG . 6594 1 54 . HIS . 6594 1 55 . ARG . 6594 1 56 . ALA . 6594 1 57 . ALA . 6594 1 58 . ILE . 6594 1 59 . PRO . 6594 1 60 . MET . 6594 1 61 . ARG . 6594 1 62 . GLY . 6594 1 63 . ILE . 6594 1 64 . THR . 6594 1 65 . GLU . 6594 1 66 . PRO . 6594 1 67 . GLU . 6594 1 68 . ARG . 6594 1 69 . VAL . 6594 1 70 . CYS . 6594 1 71 . ASP . 6594 1 72 . ALA . 6594 1 73 . CYS . 6594 1 74 . TYR . 6594 1 75 . LEU . 6594 1 76 . ALA . 6594 1 77 . LEU . 6594 1 78 . ARG . 6594 1 79 . SER . 6594 1 80 . SER . 6594 1 81 . ASN . 6594 1 82 . MET . 6594 1 83 . ALA . 6594 1 84 . GLY . 6594 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6594 1 . PRO 2 2 6594 1 . LEU 3 3 6594 1 . GLY 4 4 6594 1 . SER 5 5 6594 1 . MET 6 6 6594 1 . GLY 7 7 6594 1 . GLU 8 8 6594 1 . LYS 9 9 6594 1 . GLN 10 10 6594 1 . SER 11 11 6594 1 . LYS 12 12 6594 1 . GLY 13 13 6594 1 . TYR 14 14 6594 1 . TRP 15 15 6594 1 . GLN 16 16 6594 1 . GLU 17 17 6594 1 . ASP 18 18 6594 1 . GLU 19 19 6594 1 . ASP 20 20 6594 1 . ALA 21 21 6594 1 . PRO 22 22 6594 1 . ALA 23 23 6594 1 . CYS 24 24 6594 1 . ASN 25 25 6594 1 . GLY 26 26 6594 1 . CYS 27 27 6594 1 . GLY 28 28 6594 1 . CYS 29 29 6594 1 . VAL 30 30 6594 1 . PHE 31 31 6594 1 . THR 32 32 6594 1 . THR 33 33 6594 1 . THR 34 34 6594 1 . VAL 35 35 6594 1 . ARG 36 36 6594 1 . ARG 37 37 6594 1 . HIS 38 38 6594 1 . HIS 39 39 6594 1 . CYS 40 40 6594 1 . ARG 41 41 6594 1 . ASN 42 42 6594 1 . CYS 43 43 6594 1 . GLY 44 44 6594 1 . TYR 45 45 6594 1 . VAL 46 46 6594 1 . LEU 47 47 6594 1 . CYS 48 48 6594 1 . GLY 49 49 6594 1 . ASP 50 50 6594 1 . CYS 51 51 6594 1 . SER 52 52 6594 1 . ARG 53 53 6594 1 . HIS 54 54 6594 1 . ARG 55 55 6594 1 . ALA 56 56 6594 1 . ALA 57 57 6594 1 . ILE 58 58 6594 1 . PRO 59 59 6594 1 . MET 60 60 6594 1 . ARG 61 61 6594 1 . GLY 62 62 6594 1 . ILE 63 63 6594 1 . THR 64 64 6594 1 . GLU 65 65 6594 1 . PRO 66 66 6594 1 . GLU 67 67 6594 1 . ARG 68 68 6594 1 . VAL 69 69 6594 1 . CYS 70 70 6594 1 . ASP 71 71 6594 1 . ALA 72 72 6594 1 . CYS 73 73 6594 1 . TYR 74 74 6594 1 . LEU 75 75 6594 1 . ALA 76 76 6594 1 . LEU 77 77 6594 1 . ARG 78 78 6594 1 . SER 79 79 6594 1 . SER 80 80 6594 1 . ASN 81 81 6594 1 . MET 82 82 6594 1 . ALA 83 83 6594 1 . GLY 84 84 6594 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6594 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ZN . 6594 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 6594 _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 $LM5-1 . 5664 organism . 'Leishmania major' 'Leishmania major' . . Eukaryota . Leishmania major . . . . . . . . . . . . . . . . . . . . . 6594 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 6594 _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 $LM5-1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6594 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 6594 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; _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 InChI=1S/Zn/q+2 InChI InChI 1.03 6594 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6594 ZN [Zn++] SMILES CACTVS 3.341 6594 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6594 ZN [Zn+2] SMILES ACDLabs 10.04 6594 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6594 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6594 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 6594 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6594 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6594 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6594 _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 'Leishmania major FYVE domain containing protein 1' '[U-15N; U-13C]' . . 1 $LM5-1 . . 0.8 . . mM . . . . 6594 1 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 6594 1 3 KCl . . . . . . . 50 . . mM . . . . 6594 1 4 DTT . . . . . . . 1 . . mM . . . . 6594 1 5 AEBSF . . . . . . . 1 . . mM . . . . 6594 1 6 'sodium azide' . . . . . . . 0.05 . . % . . . . 6594 1 7 H2O . . . . . . . 90 . . % . . . . 6594 1 8 D2O . . . . . . . 10 . . % . . . . 6594 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6594 _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 'Leishmania major FYVE domain containing protein 1' '[U-15N; U-13C]' . . 1 $LM5-1 . . 0.8 . . mM . . . . 6594 2 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 6594 2 3 KCl . . . . . . . 50 . . mM . . . . 6594 2 4 DTT . . . . . . . 1 . . mM . . . . 6594 2 5 AEBSF . . . . . . . 1 . . mM . . . . 6594 2 6 'sodium azide' . . . . . . . 0.05 . . % . . . . 6594 2 7 D2O . . . . . . . 99.99 . . % . . . . 6594 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6594 _Sample.ID 3 _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 'Leishmania major FYVE domain containing protein 1' '[U-10% 13C]' . . 1 $LM5-1 . . 0.8 . . mM . . . . 6594 3 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 6594 3 3 KCl . . . . . . . 50 . . mM . . . . 6594 3 4 DTT . . . . . . . 1 . . mM . . . . 6594 3 5 AEBSF . . . . . . . 1 . . mM . . . . 6594 3 6 'sodium azide' . . . . . . . 0.05 . . % . . . . 6594 3 7 H2O . . . . . . . 90 . . % . . . . 6594 3 8 D2O . . . . . . . 10 . . % . . . . 6594 3 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 6594 _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 7.4 . pH 6594 1 pressure 1 . atm 6594 1 temperature 293 . K 6594 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6594 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1c _Software.Details 'Varian inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6594 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6594 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.2 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6594 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6594 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3 _Software.Details Bartels loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6594 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6594 _Software.ID 4 _Software.Name CYANA _Software.Version 1.0.7 _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6594 4 stop_ save_ save_Xplor-NIH _Software.Sf_category software _Software.Sf_framecode Xplor-NIH _Software.Entry_ID 6594 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.9.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6594 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 6594 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6594 _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 Varian INOVA . 600 . . . 6594 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 6594 _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 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6594 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6594 1 3 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6594 1 4 '2D 13C-ct-HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6594 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 6594 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 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 6594 _NMR_spec_expt.ID 2 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6594 _NMR_spec_expt.ID 3 _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6594 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 13C-ct-HSQC' _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 6594 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6594 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6594 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6594 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 6594 _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 . 6594 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 PRO CD C 13 50.00 0.10 . 1 . . . . . . . . 6594 1 2 . 1 1 2 2 PRO CA C 13 63.30 0.10 . 1 . . . . . . . . 6594 1 3 . 1 1 2 2 PRO HA H 1 4.43 0.03 . 1 . . . . . . . . 6594 1 4 . 1 1 2 2 PRO CB C 13 32.40 0.10 . 1 . . . . . . . . 6594 1 5 . 1 1 2 2 PRO HB2 H 1 2.27 0.03 . 2 . . . . . . . . 6594 1 6 . 1 1 2 2 PRO HB3 H 1 1.91 0.03 . 2 . . . . . . . . 6594 1 7 . 1 1 2 2 PRO CG C 13 27.20 0.10 . 1 . . . . . . . . 6594 1 8 . 1 1 2 2 PRO HG2 H 1 1.98 0.03 . 1 . . . . . . . . 6594 1 9 . 1 1 2 2 PRO HG3 H 1 1.98 0.03 . 1 . . . . . . . . 6594 1 10 . 1 1 2 2 PRO HD2 H 1 3.53 0.03 . 1 . . . . . . . . 6594 1 11 . 1 1 2 2 PRO HD3 H 1 3.53 0.03 . 1 . . . . . . . . 6594 1 12 . 1 1 2 2 PRO C C 13 174.90 0.10 . 1 . . . . . . . . 6594 1 13 . 1 1 3 3 LEU N N 15 122.60 0.10 . 1 . . . . . . . . 6594 1 14 . 1 1 3 3 LEU H H 1 8.53 0.03 . 1 . . . . . . . . 6594 1 15 . 1 1 3 3 LEU CA C 13 55.60 0.10 . 1 . . . . . . . . 6594 1 16 . 1 1 3 3 LEU HA H 1 4.33 0.03 . 1 . . . . . . . . 6594 1 17 . 1 1 3 3 LEU CB C 13 42.50 0.10 . 1 . . . . . . . . 6594 1 18 . 1 1 3 3 LEU HB2 H 1 1.64 0.03 . 1 . . . . . . . . 6594 1 19 . 1 1 3 3 LEU HB3 H 1 1.57 0.03 . 1 . . . . . . . . 6594 1 20 . 1 1 3 3 LEU CG C 13 25.00 0.10 . 1 . . . . . . . . 6594 1 21 . 1 1 3 3 LEU HD11 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 22 . 1 1 3 3 LEU HD12 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 23 . 1 1 3 3 LEU HD13 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 24 . 1 1 3 3 LEU HD21 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 25 . 1 1 3 3 LEU HD22 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 26 . 1 1 3 3 LEU HD23 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 27 . 1 1 3 3 LEU C C 13 178.00 0.10 . 1 . . . . . . . . 6594 1 28 . 1 1 4 4 GLY N N 15 110.10 0.10 . 1 . . . . . . . . 6594 1 29 . 1 1 4 4 GLY H H 1 8.42 0.03 . 1 . . . . . . . . 6594 1 30 . 1 1 4 4 GLY CA C 13 45.60 0.10 . 1 . . . . . . . . 6594 1 31 . 1 1 4 4 GLY C C 13 173.40 0.10 . 1 . . . . . . . . 6594 1 32 . 1 1 5 5 SER N N 15 121.50 0.10 . 1 . . . . . . . . 6594 1 33 . 1 1 5 5 SER H H 1 7.88 0.03 . 1 . . . . . . . . 6594 1 34 . 1 1 5 5 SER CA C 13 60.10 0.10 . 1 . . . . . . . . 6594 1 35 . 1 1 5 5 SER HA H 1 4.27 0.03 . 1 . . . . . . . . 6594 1 36 . 1 1 5 5 SER CB C 13 65.00 0.10 . 1 . . . . . . . . 6594 1 37 . 1 1 6 6 MET CA C 13 56.10 0.10 . 1 . . . . . . . . 6594 1 38 . 1 1 6 6 MET HA H 1 4.51 0.03 . 1 . . . . . . . . 6594 1 39 . 1 1 6 6 MET CB C 13 32.30 0.10 . 1 . . . . . . . . 6594 1 40 . 1 1 6 6 MET HB2 H 1 1.64 0.03 . 1 . . . . . . . . 6594 1 41 . 1 1 6 6 MET HB3 H 1 1.64 0.03 . 1 . . . . . . . . 6594 1 42 . 1 1 6 6 MET CG C 13 32.20 0.10 . 1 . . . . . . . . 6594 1 43 . 1 1 6 6 MET HG2 H 1 2.62 0.03 . 2 . . . . . . . . 6594 1 44 . 1 1 6 6 MET HG3 H 1 2.54 0.03 . 2 . . . . . . . . 6594 1 45 . 1 1 6 6 MET C C 13 176.80 0.10 . 1 . . . . . . . . 6594 1 46 . 1 1 7 7 GLY N N 15 109.90 0.10 . 1 . . . . . . . . 6594 1 47 . 1 1 7 7 GLY H H 1 8.36 0.03 . 1 . . . . . . . . 6594 1 48 . 1 1 7 7 GLY CA C 13 45.60 0.10 . 1 . . . . . . . . 6594 1 49 . 1 1 7 7 GLY HA2 H 1 3.93 0.03 . 1 . . . . . . . . 6594 1 50 . 1 1 7 7 GLY HA3 H 1 3.93 0.03 . 1 . . . . . . . . 6594 1 51 . 1 1 7 7 GLY C C 13 176.60 0.10 . 1 . . . . . . . . 6594 1 52 . 1 1 8 8 GLU N N 15 121.30 0.10 . 1 . . . . . . . . 6594 1 53 . 1 1 8 8 GLU H H 1 8.32 0.03 . 1 . . . . . . . . 6594 1 54 . 1 1 8 8 GLU CA C 13 56.90 0.10 . 1 . . . . . . . . 6594 1 55 . 1 1 8 8 GLU HA H 1 4.25 0.03 . 1 . . . . . . . . 6594 1 56 . 1 1 8 8 GLU CB C 13 30.30 0.10 . 1 . . . . . . . . 6594 1 57 . 1 1 8 8 GLU HB2 H 1 2.04 0.03 . 2 . . . . . . . . 6594 1 58 . 1 1 8 8 GLU HB3 H 1 1.93 0.03 . 2 . . . . . . . . 6594 1 59 . 1 1 8 8 GLU CG C 13 36.30 0.10 . 1 . . . . . . . . 6594 1 60 . 1 1 8 8 GLU HG2 H 1 2.25 0.03 . 1 . . . . . . . . 6594 1 61 . 1 1 8 8 GLU HG3 H 1 2.25 0.03 . 1 . . . . . . . . 6594 1 62 . 1 1 8 8 GLU C C 13 176.80 0.10 . 1 . . . . . . . . 6594 1 63 . 1 1 9 9 LYS N N 15 122.20 0.10 . 1 . . . . . . . . 6594 1 64 . 1 1 9 9 LYS H H 1 8.38 0.03 . 1 . . . . . . . . 6594 1 65 . 1 1 9 9 LYS CA C 13 56.70 0.10 . 1 . . . . . . . . 6594 1 66 . 1 1 9 9 LYS HA H 1 4.18 0.03 . 1 . . . . . . . . 6594 1 67 . 1 1 9 9 LYS CB C 13 33.10 0.10 . 1 . . . . . . . . 6594 1 68 . 1 1 9 9 LYS HB2 H 1 1.75 0.03 . 2 . . . . . . . . 6594 1 69 . 1 1 9 9 LYS HB3 H 1 1.65 0.03 . 2 . . . . . . . . 6594 1 70 . 1 1 9 9 LYS CG C 13 25.00 0.10 . 1 . . . . . . . . 6594 1 71 . 1 1 9 9 LYS HG2 H 1 1.40 0.03 . 2 . . . . . . . . 6594 1 72 . 1 1 9 9 LYS HG3 H 1 1.30 0.03 . 2 . . . . . . . . 6594 1 73 . 1 1 9 9 LYS CD C 13 29.10 0.10 . 1 . . . . . . . . 6594 1 74 . 1 1 9 9 LYS HD2 H 1 1.55 0.03 . 1 . . . . . . . . 6594 1 75 . 1 1 9 9 LYS HD3 H 1 1.55 0.03 . 1 . . . . . . . . 6594 1 76 . 1 1 9 9 LYS CE C 13 42.10 0.10 . 1 . . . . . . . . 6594 1 77 . 1 1 9 9 LYS HE2 H 1 2.88 0.03 . 1 . . . . . . . . 6594 1 78 . 1 1 9 9 LYS HE3 H 1 2.88 0.03 . 1 . . . . . . . . 6594 1 79 . 1 1 9 9 LYS C C 13 176.10 0.10 . 1 . . . . . . . . 6594 1 80 . 1 1 10 10 GLN N N 15 121.30 0.10 . 1 . . . . . . . . 6594 1 81 . 1 1 10 10 GLN H H 1 8.34 0.03 . 1 . . . . . . . . 6594 1 82 . 1 1 10 10 GLN CA C 13 54.70 0.10 . 1 . . . . . . . . 6594 1 83 . 1 1 10 10 GLN HA H 1 4.30 0.03 . 1 . . . . . . . . 6594 1 84 . 1 1 10 10 GLN CB C 13 29.70 0.10 . 1 . . . . . . . . 6594 1 85 . 1 1 10 10 GLN HB2 H 1 2.05 0.03 . 2 . . . . . . . . 6594 1 86 . 1 1 10 10 GLN HB3 H 1 1.94 0.03 . 2 . . . . . . . . 6594 1 87 . 1 1 10 10 GLN CG C 13 34.00 0.10 . 1 . . . . . . . . 6594 1 88 . 1 1 10 10 GLN HG2 H 1 2.29 0.03 . 1 . . . . . . . . 6594 1 89 . 1 1 10 10 GLN HG3 H 1 2.29 0.03 . 1 . . . . . . . . 6594 1 90 . 1 1 10 10 GLN NE2 N 15 112.70 0.10 . 1 . . . . . . . . 6594 1 91 . 1 1 10 10 GLN HE21 H 1 7.49 0.03 . 2 . . . . . . . . 6594 1 92 . 1 1 10 10 GLN HE22 H 1 6.85 0.03 . 2 . . . . . . . . 6594 1 93 . 1 1 10 10 GLN C C 13 176.00 0.10 . 1 . . . . . . . . 6594 1 94 . 1 1 11 11 SER N N 15 117.50 0.10 . 1 . . . . . . . . 6594 1 95 . 1 1 11 11 SER H H 1 8.31 0.03 . 1 . . . . . . . . 6594 1 96 . 1 1 11 11 SER CA C 13 58.60 0.10 . 1 . . . . . . . . 6594 1 97 . 1 1 11 11 SER HA H 1 4.40 0.03 . 1 . . . . . . . . 6594 1 98 . 1 1 11 11 SER CB C 13 64.10 0.10 . 1 . . . . . . . . 6594 1 99 . 1 1 11 11 SER HB2 H 1 3.84 0.03 . 1 . . . . . . . . 6594 1 100 . 1 1 11 11 SER HB3 H 1 3.84 0.03 . 1 . . . . . . . . 6594 1 101 . 1 1 11 11 SER C C 13 174.50 0.10 . 1 . . . . . . . . 6594 1 102 . 1 1 12 12 LYS N N 15 123.10 0.10 . 1 . . . . . . . . 6594 1 103 . 1 1 12 12 LYS H H 1 8.30 0.03 . 1 . . . . . . . . 6594 1 104 . 1 1 12 12 LYS CA C 13 56.70 0.10 . 1 . . . . . . . . 6594 1 105 . 1 1 12 12 LYS HA H 1 4.28 0.03 . 1 . . . . . . . . 6594 1 106 . 1 1 12 12 LYS CB C 13 33.10 0.10 . 1 . . . . . . . . 6594 1 107 . 1 1 12 12 LYS HB2 H 1 1.76 0.03 . 1 . . . . . . . . 6594 1 108 . 1 1 12 12 LYS HB3 H 1 1.76 0.03 . 1 . . . . . . . . 6594 1 109 . 1 1 12 12 LYS CG C 13 24.60 0.10 . 1 . . . . . . . . 6594 1 110 . 1 1 12 12 LYS HG2 H 1 1.34 0.03 . 1 . . . . . . . . 6594 1 111 . 1 1 12 12 LYS HG3 H 1 1.34 0.03 . 1 . . . . . . . . 6594 1 112 . 1 1 12 12 LYS CD C 13 29.00 0.10 . 1 . . . . . . . . 6594 1 113 . 1 1 12 12 LYS HD2 H 1 1.59 0.03 . 1 . . . . . . . . 6594 1 114 . 1 1 12 12 LYS HD3 H 1 1.59 0.03 . 1 . . . . . . . . 6594 1 115 . 1 1 12 12 LYS C C 13 176.90 0.10 . 1 . . . . . . . . 6594 1 116 . 1 1 13 13 GLY N N 15 110.00 0.10 . 1 . . . . . . . . 6594 1 117 . 1 1 13 13 GLY H H 1 8.30 0.03 . 1 . . . . . . . . 6594 1 118 . 1 1 13 13 GLY CA C 13 45.30 0.10 . 1 . . . . . . . . 6594 1 119 . 1 1 13 13 GLY HA2 H 1 3.86 0.03 . 1 . . . . . . . . 6594 1 120 . 1 1 13 13 GLY HA3 H 1 3.86 0.03 . 1 . . . . . . . . 6594 1 121 . 1 1 13 13 GLY C C 13 173.40 0.10 . 1 . . . . . . . . 6594 1 122 . 1 1 14 14 TYR N N 15 120.70 0.10 . 1 . . . . . . . . 6594 1 123 . 1 1 14 14 TYR H H 1 7.94 0.03 . 1 . . . . . . . . 6594 1 124 . 1 1 14 14 TYR CA C 13 58.30 0.10 . 1 . . . . . . . . 6594 1 125 . 1 1 14 14 TYR HA H 1 4.43 0.03 . 1 . . . . . . . . 6594 1 126 . 1 1 14 14 TYR CB C 13 38.90 0.10 . 1 . . . . . . . . 6594 1 127 . 1 1 14 14 TYR HB2 H 1 2.99 0.03 . 2 . . . . . . . . 6594 1 128 . 1 1 14 14 TYR HB3 H 1 2.80 0.03 . 2 . . . . . . . . 6594 1 129 . 1 1 14 14 TYR HD1 H 1 7.00 0.03 . 1 . . . . . . . . 6594 1 130 . 1 1 14 14 TYR HD2 H 1 7.00 0.03 . 1 . . . . . . . . 6594 1 131 . 1 1 14 14 TYR HE1 H 1 6.44 0.03 . 1 . . . . . . . . 6594 1 132 . 1 1 14 14 TYR HE2 H 1 6.44 0.03 . 1 . . . . . . . . 6594 1 133 . 1 1 14 14 TYR CD1 C 13 133.20 0.10 . 1 . . . . . . . . 6594 1 134 . 1 1 14 14 TYR CE1 C 13 118.20 0.10 . 1 . . . . . . . . 6594 1 135 . 1 1 14 14 TYR C C 13 174.70 0.10 . 1 . . . . . . . . 6594 1 136 . 1 1 15 15 TRP N N 15 125.30 0.10 . 1 . . . . . . . . 6594 1 137 . 1 1 15 15 TRP H H 1 7.72 0.03 . 1 . . . . . . . . 6594 1 138 . 1 1 15 15 TRP CA C 13 57.00 0.10 . 1 . . . . . . . . 6594 1 139 . 1 1 15 15 TRP HA H 1 4.46 0.03 . 1 . . . . . . . . 6594 1 140 . 1 1 15 15 TRP CB C 13 30.10 0.10 . 1 . . . . . . . . 6594 1 141 . 1 1 15 15 TRP HB2 H 1 2.96 0.03 . 2 . . . . . . . . 6594 1 142 . 1 1 15 15 TRP HB3 H 1 2.91 0.03 . 2 . . . . . . . . 6594 1 143 . 1 1 15 15 TRP CD1 C 13 126.30 0.10 . 1 . . . . . . . . 6594 1 144 . 1 1 15 15 TRP CE3 C 13 120.70 0.10 . 1 . . . . . . . . 6594 1 145 . 1 1 15 15 TRP NE1 N 15 129.00 0.10 . 1 . . . . . . . . 6594 1 146 . 1 1 15 15 TRP HD1 H 1 6.67 0.03 . 1 . . . . . . . . 6594 1 147 . 1 1 15 15 TRP HE3 H 1 7.35 0.03 . 1 . . . . . . . . 6594 1 148 . 1 1 15 15 TRP CZ3 C 13 121.60 0.10 . 1 . . . . . . . . 6594 1 149 . 1 1 15 15 TRP CZ2 C 13 114.10 0.10 . 1 . . . . . . . . 6594 1 150 . 1 1 15 15 TRP HE1 H 1 9.78 0.03 . 1 . . . . . . . . 6594 1 151 . 1 1 15 15 TRP HZ3 H 1 6.96 0.03 . 1 . . . . . . . . 6594 1 152 . 1 1 15 15 TRP CH2 C 13 124.20 0.10 . 1 . . . . . . . . 6594 1 153 . 1 1 15 15 TRP HZ2 H 1 7.18 0.03 . 1 . . . . . . . . 6594 1 154 . 1 1 15 15 TRP HH2 H 1 6.96 0.03 . 1 . . . . . . . . 6594 1 155 . 1 1 15 15 TRP C C 13 175.00 0.10 . 1 . . . . . . . . 6594 1 156 . 1 1 16 16 GLN N N 15 125.40 0.10 . 1 . . . . . . . . 6594 1 157 . 1 1 16 16 GLN H H 1 8.06 0.03 . 1 . . . . . . . . 6594 1 158 . 1 1 16 16 GLN CA C 13 56.10 0.10 . 1 . . . . . . . . 6594 1 159 . 1 1 16 16 GLN HA H 1 3.95 0.03 . 1 . . . . . . . . 6594 1 160 . 1 1 16 16 GLN CB C 13 30.10 0.10 . 1 . . . . . . . . 6594 1 161 . 1 1 16 16 GLN HB2 H 1 1.93 0.03 . 2 . . . . . . . . 6594 1 162 . 1 1 16 16 GLN HB3 H 1 1.72 0.03 . 2 . . . . . . . . 6594 1 163 . 1 1 16 16 GLN CG C 13 34.00 0.10 . 1 . . . . . . . . 6594 1 164 . 1 1 16 16 GLN HG2 H 1 2.23 0.03 . 1 . . . . . . . . 6594 1 165 . 1 1 16 16 GLN HG3 H 1 2.23 0.03 . 1 . . . . . . . . 6594 1 166 . 1 1 16 16 GLN NE2 N 15 112.80 0.10 . 1 . . . . . . . . 6594 1 167 . 1 1 16 16 GLN HE21 H 1 7.13 0.03 . 2 . . . . . . . . 6594 1 168 . 1 1 16 16 GLN HE22 H 1 7.47 0.03 . 2 . . . . . . . . 6594 1 169 . 1 1 16 16 GLN C C 13 175.50 0.10 . 1 . . . . . . . . 6594 1 170 . 1 1 17 17 GLU N N 15 125.80 0.10 . 1 . . . . . . . . 6594 1 171 . 1 1 17 17 GLU H H 1 8.72 0.03 . 1 . . . . . . . . 6594 1 172 . 1 1 17 17 GLU CA C 13 56.80 0.10 . 1 . . . . . . . . 6594 1 173 . 1 1 17 17 GLU HA H 1 4.16 0.03 . 1 . . . . . . . . 6594 1 174 . 1 1 17 17 GLU CB C 13 29.90 0.10 . 1 . . . . . . . . 6594 1 175 . 1 1 17 17 GLU HB2 H 1 2.08 0.03 . 1 . . . . . . . . 6594 1 176 . 1 1 17 17 GLU HB3 H 1 1.87 0.03 . 1 . . . . . . . . 6594 1 177 . 1 1 17 17 GLU CG C 13 36.40 0.10 . 1 . . . . . . . . 6594 1 178 . 1 1 17 17 GLU HG2 H 1 2.33 0.03 . 1 . . . . . . . . 6594 1 179 . 1 1 17 17 GLU HG3 H 1 2.33 0.03 . 1 . . . . . . . . 6594 1 180 . 1 1 17 17 GLU C C 13 177.00 0.10 . 1 . . . . . . . . 6594 1 181 . 1 1 18 18 ASP N N 15 123.00 0.10 . 1 . . . . . . . . 6594 1 182 . 1 1 18 18 ASP H H 1 8.54 0.03 . 1 . . . . . . . . 6594 1 183 . 1 1 18 18 ASP CA C 13 55.60 0.10 . 1 . . . . . . . . 6594 1 184 . 1 1 18 18 ASP HA H 1 4.10 0.03 . 1 . . . . . . . . 6594 1 185 . 1 1 18 18 ASP CB C 13 40.90 0.10 . 1 . . . . . . . . 6594 1 186 . 1 1 18 18 ASP HB2 H 1 2.56 0.03 . 2 . . . . . . . . 6594 1 187 . 1 1 18 18 ASP HB3 H 1 2.41 0.03 . 2 . . . . . . . . 6594 1 188 . 1 1 18 18 ASP C C 13 177.50 0.10 . 1 . . . . . . . . 6594 1 189 . 1 1 19 19 GLU N N 15 117.80 0.10 . 1 . . . . . . . . 6594 1 190 . 1 1 19 19 GLU H H 1 8.55 0.03 . 1 . . . . . . . . 6594 1 191 . 1 1 19 19 GLU CA C 13 58.00 0.10 . 1 . . . . . . . . 6594 1 192 . 1 1 19 19 GLU HA H 1 3.98 0.03 . 1 . . . . . . . . 6594 1 193 . 1 1 19 19 GLU CB C 13 29.70 0.10 . 1 . . . . . . . . 6594 1 194 . 1 1 19 19 GLU HB2 H 1 2.01 0.03 . 2 . . . . . . . . 6594 1 195 . 1 1 19 19 GLU HB3 H 1 1.92 0.03 . 2 . . . . . . . . 6594 1 196 . 1 1 19 19 GLU CG C 13 36.60 0.10 . 1 . . . . . . . . 6594 1 197 . 1 1 19 19 GLU HG2 H 1 2.22 0.03 . 1 . . . . . . . . 6594 1 198 . 1 1 19 19 GLU HG3 H 1 2.22 0.03 . 1 . . . . . . . . 6594 1 199 . 1 1 19 19 GLU C C 13 176.40 0.10 . 1 . . . . . . . . 6594 1 200 . 1 1 20 20 ASP N N 15 119.20 0.10 . 1 . . . . . . . . 6594 1 201 . 1 1 20 20 ASP H H 1 7.92 0.03 . 1 . . . . . . . . 6594 1 202 . 1 1 20 20 ASP CA C 13 54.40 0.10 . 1 . . . . . . . . 6594 1 203 . 1 1 20 20 ASP HA H 1 4.66 0.03 . 1 . . . . . . . . 6594 1 204 . 1 1 20 20 ASP CB C 13 41.70 0.10 . 1 . . . . . . . . 6594 1 205 . 1 1 20 20 ASP HB2 H 1 2.83 0.03 . 1 . . . . . . . . 6594 1 206 . 1 1 20 20 ASP HB3 H 1 2.64 0.03 . 1 . . . . . . . . 6594 1 207 . 1 1 20 20 ASP C C 13 175.00 0.10 . 1 . . . . . . . . 6594 1 208 . 1 1 21 21 ALA N N 15 123.30 0.10 . 1 . . . . . . . . 6594 1 209 . 1 1 21 21 ALA H H 1 7.76 0.03 . 1 . . . . . . . . 6594 1 210 . 1 1 21 21 ALA CA C 13 49.80 0.10 . 1 . . . . . . . . 6594 1 211 . 1 1 21 21 ALA HA H 1 4.94 0.03 . 1 . . . . . . . . 6594 1 212 . 1 1 21 21 ALA HB1 H 1 1.31 0.03 . 1 . . . . . . . . 6594 1 213 . 1 1 21 21 ALA HB2 H 1 1.31 0.03 . 1 . . . . . . . . 6594 1 214 . 1 1 21 21 ALA HB3 H 1 1.31 0.03 . 1 . . . . . . . . 6594 1 215 . 1 1 21 21 ALA CB C 13 19.80 0.10 . 1 . . . . . . . . 6594 1 216 . 1 1 21 21 ALA C C 13 175.30 0.10 . 1 . . . . . . . . 6594 1 217 . 1 1 22 22 PRO CD C 13 49.40 0.10 . 1 . . . . . . . . 6594 1 218 . 1 1 22 22 PRO CA C 13 63.00 0.10 . 1 . . . . . . . . 6594 1 219 . 1 1 22 22 PRO HA H 1 4.54 0.03 . 1 . . . . . . . . 6594 1 220 . 1 1 22 22 PRO CB C 13 32.50 0.10 . 1 . . . . . . . . 6594 1 221 . 1 1 22 22 PRO HB2 H 1 2.33 0.03 . 2 . . . . . . . . 6594 1 222 . 1 1 22 22 PRO HB3 H 1 2.03 0.03 . 2 . . . . . . . . 6594 1 223 . 1 1 22 22 PRO CG C 13 27.10 0.10 . 1 . . . . . . . . 6594 1 224 . 1 1 22 22 PRO HG2 H 1 2.03 0.03 . 1 . . . . . . . . 6594 1 225 . 1 1 22 22 PRO HG3 H 1 2.03 0.03 . 1 . . . . . . . . 6594 1 226 . 1 1 22 22 PRO HD2 H 1 3.98 0.03 . 2 . . . . . . . . 6594 1 227 . 1 1 22 22 PRO HD3 H 1 3.62 0.03 . 2 . . . . . . . . 6594 1 228 . 1 1 22 22 PRO C C 13 176.00 0.10 . 1 . . . . . . . . 6594 1 229 . 1 1 23 23 ALA N N 15 120.50 0.10 . 1 . . . . . . . . 6594 1 230 . 1 1 23 23 ALA H H 1 7.56 0.03 . 1 . . . . . . . . 6594 1 231 . 1 1 23 23 ALA CA C 13 50.10 0.10 . 1 . . . . . . . . 6594 1 232 . 1 1 23 23 ALA HA H 1 4.57 0.03 . 1 . . . . . . . . 6594 1 233 . 1 1 23 23 ALA HB1 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 234 . 1 1 23 23 ALA HB2 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 235 . 1 1 23 23 ALA HB3 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 236 . 1 1 23 23 ALA CB C 13 22.80 0.10 . 1 . . . . . . . . 6594 1 237 . 1 1 23 23 ALA C C 13 175.50 0.10 . 1 . . . . . . . . 6594 1 238 . 1 1 24 24 CYS N N 15 123.10 0.10 . 1 . . . . . . . . 6594 1 239 . 1 1 24 24 CYS H H 1 8.35 0.03 . 1 . . . . . . . . 6594 1 240 . 1 1 24 24 CYS CA C 13 60.90 0.10 . 1 . . . . . . . . 6594 1 241 . 1 1 24 24 CYS HA H 1 3.99 0.03 . 1 . . . . . . . . 6594 1 242 . 1 1 24 24 CYS CB C 13 31.50 0.10 . 1 . . . . . . . . 6594 1 243 . 1 1 24 24 CYS HB2 H 1 3.10 0.03 . 1 . . . . . . . . 6594 1 244 . 1 1 24 24 CYS HB3 H 1 2.60 0.03 . 1 . . . . . . . . 6594 1 245 . 1 1 24 24 CYS C C 13 178.40 0.10 . 1 . . . . . . . . 6594 1 246 . 1 1 25 25 ASN N N 15 114.00 0.10 . 1 . . . . . . . . 6594 1 247 . 1 1 25 25 ASN H H 1 8.51 0.03 . 1 . . . . . . . . 6594 1 248 . 1 1 25 25 ASN CA C 13 57.30 0.10 . 1 . . . . . . . . 6594 1 249 . 1 1 25 25 ASN HA H 1 4.45 0.03 . 1 . . . . . . . . 6594 1 250 . 1 1 25 25 ASN CB C 13 40.50 0.10 . 1 . . . . . . . . 6594 1 251 . 1 1 25 25 ASN HB2 H 1 2.80 0.03 . 1 . . . . . . . . 6594 1 252 . 1 1 25 25 ASN HB3 H 1 2.60 0.03 . 1 . . . . . . . . 6594 1 253 . 1 1 25 25 ASN C C 13 174.10 0.10 . 1 . . . . . . . . 6594 1 254 . 1 1 26 26 GLY N N 15 113.60 0.10 . 1 . . . . . . . . 6594 1 255 . 1 1 26 26 GLY H H 1 9.97 0.03 . 1 . . . . . . . . 6594 1 256 . 1 1 26 26 GLY CA C 13 46.40 0.10 . 1 . . . . . . . . 6594 1 257 . 1 1 26 26 GLY HA2 H 1 4.15 0.03 . 2 . . . . . . . . 6594 1 258 . 1 1 26 26 GLY HA3 H 1 4.09 0.03 . 2 . . . . . . . . 6594 1 259 . 1 1 26 26 GLY C C 13 174.60 0.10 . 1 . . . . . . . . 6594 1 260 . 1 1 27 27 CYS N N 15 120.80 0.10 . 1 . . . . . . . . 6594 1 261 . 1 1 27 27 CYS H H 1 8.25 0.03 . 1 . . . . . . . . 6594 1 262 . 1 1 27 27 CYS CA C 13 59.00 0.10 . 1 . . . . . . . . 6594 1 263 . 1 1 27 27 CYS HA H 1 4.84 0.03 . 1 . . . . . . . . 6594 1 264 . 1 1 27 27 CYS CB C 13 33.40 0.10 . 1 . . . . . . . . 6594 1 265 . 1 1 27 27 CYS HB2 H 1 3.11 0.03 . 1 . . . . . . . . 6594 1 266 . 1 1 27 27 CYS HB3 H 1 2.52 0.03 . 1 . . . . . . . . 6594 1 267 . 1 1 27 27 CYS C C 13 177.20 0.10 . 1 . . . . . . . . 6594 1 268 . 1 1 28 28 GLY N N 15 112.80 0.10 . 1 . . . . . . . . 6594 1 269 . 1 1 28 28 GLY H H 1 7.71 0.03 . 1 . . . . . . . . 6594 1 270 . 1 1 28 28 GLY CA C 13 46.00 0.10 . 1 . . . . . . . . 6594 1 271 . 1 1 28 28 GLY HA2 H 1 4.08 0.03 . 2 . . . . . . . . 6594 1 272 . 1 1 28 28 GLY HA3 H 1 3.75 0.03 . 2 . . . . . . . . 6594 1 273 . 1 1 28 28 GLY C C 13 173.80 0.10 . 1 . . . . . . . . 6594 1 274 . 1 1 29 29 CYS N N 15 123.00 0.10 . 1 . . . . . . . . 6594 1 275 . 1 1 29 29 CYS H H 1 8.78 0.03 . 1 . . . . . . . . 6594 1 276 . 1 1 29 29 CYS CA C 13 58.30 0.10 . 1 . . . . . . . . 6594 1 277 . 1 1 29 29 CYS HA H 1 4.33 0.03 . 1 . . . . . . . . 6594 1 278 . 1 1 29 29 CYS CB C 13 27.80 0.10 . 1 . . . . . . . . 6594 1 279 . 1 1 29 29 CYS HB2 H 1 3.06 0.03 . 1 . . . . . . . . 6594 1 280 . 1 1 29 29 CYS HB3 H 1 2.79 0.03 . 1 . . . . . . . . 6594 1 281 . 1 1 29 29 CYS C C 13 173.00 0.10 . 1 . . . . . . . . 6594 1 282 . 1 1 30 30 VAL N N 15 122.60 0.10 . 1 . . . . . . . . 6594 1 283 . 1 1 30 30 VAL H H 1 8.16 0.03 . 1 . . . . . . . . 6594 1 284 . 1 1 30 30 VAL CA C 13 62.70 0.10 . 1 . . . . . . . . 6594 1 285 . 1 1 30 30 VAL HA H 1 3.81 0.03 . 1 . . . . . . . . 6594 1 286 . 1 1 30 30 VAL CB C 13 32.90 0.10 . 1 . . . . . . . . 6594 1 287 . 1 1 30 30 VAL HB H 1 1.93 0.03 . 1 . . . . . . . . 6594 1 288 . 1 1 30 30 VAL CG1 C 13 21.70 0.10 . 1 . . . . . . . . 6594 1 289 . 1 1 30 30 VAL HG11 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 290 . 1 1 30 30 VAL HG12 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 291 . 1 1 30 30 VAL HG13 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 292 . 1 1 30 30 VAL HG21 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 293 . 1 1 30 30 VAL HG22 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 294 . 1 1 30 30 VAL HG23 H 1 0.95 0.03 . 1 . . . . . . . . 6594 1 295 . 1 1 30 30 VAL C C 13 176.50 0.10 . 1 . . . . . . . . 6594 1 296 . 1 1 31 31 PHE N N 15 123.90 0.10 . 1 . . . . . . . . 6594 1 297 . 1 1 31 31 PHE H H 1 7.54 0.03 . 1 . . . . . . . . 6594 1 298 . 1 1 31 31 PHE CA C 13 59.70 0.10 . 1 . . . . . . . . 6594 1 299 . 1 1 31 31 PHE HA H 1 4.67 0.03 . 1 . . . . . . . . 6594 1 300 . 1 1 31 31 PHE CB C 13 38.50 0.10 . 1 . . . . . . . . 6594 1 301 . 1 1 31 31 PHE HB2 H 1 3.30 0.03 . 1 . . . . . . . . 6594 1 302 . 1 1 31 31 PHE HB3 H 1 2.59 0.03 . 1 . . . . . . . . 6594 1 303 . 1 1 31 31 PHE HD1 H 1 7.09 0.03 . 1 . . . . . . . . 6594 1 304 . 1 1 31 31 PHE HD2 H 1 7.09 0.03 . 1 . . . . . . . . 6594 1 305 . 1 1 31 31 PHE HE1 H 1 6.78 0.03 . 1 . . . . . . . . 6594 1 306 . 1 1 31 31 PHE HE2 H 1 6.78 0.03 . 1 . . . . . . . . 6594 1 307 . 1 1 31 31 PHE CD1 C 13 132.10 0.10 . 1 . . . . . . . . 6594 1 308 . 1 1 31 31 PHE CE1 C 13 131.00 0.10 . 1 . . . . . . . . 6594 1 309 . 1 1 31 31 PHE CZ C 13 127.70 0.10 . 1 . . . . . . . . 6594 1 310 . 1 1 31 31 PHE HZ H 1 6.65 0.03 . 1 . . . . . . . . 6594 1 311 . 1 1 31 31 PHE C C 13 176.70 0.10 . 1 . . . . . . . . 6594 1 312 . 1 1 32 32 THR N N 15 114.70 0.10 . 1 . . . . . . . . 6594 1 313 . 1 1 32 32 THR H H 1 8.39 0.03 . 1 . . . . . . . . 6594 1 314 . 1 1 32 32 THR CA C 13 60.20 0.10 . 1 . . . . . . . . 6594 1 315 . 1 1 32 32 THR HA H 1 4.78 0.03 . 1 . . . . . . . . 6594 1 316 . 1 1 32 32 THR CB C 13 71.10 0.10 . 1 . . . . . . . . 6594 1 317 . 1 1 32 32 THR HB H 1 4.69 0.03 . 1 . . . . . . . . 6594 1 318 . 1 1 32 32 THR HG21 H 1 1.20 0.03 . 1 . . . . . . . . 6594 1 319 . 1 1 32 32 THR HG22 H 1 1.20 0.03 . 1 . . . . . . . . 6594 1 320 . 1 1 32 32 THR HG23 H 1 1.20 0.03 . 1 . . . . . . . . 6594 1 321 . 1 1 32 32 THR CG2 C 13 21.60 0.10 . 1 . . . . . . . . 6594 1 322 . 1 1 32 32 THR C C 13 175.20 0.10 . 1 . . . . . . . . 6594 1 323 . 1 1 33 33 THR CA C 13 67.80 0.10 . 1 . . . . . . . . 6594 1 324 . 1 1 33 33 THR HA H 1 4.28 0.03 . 1 . . . . . . . . 6594 1 325 . 1 1 33 33 THR CB C 13 64.00 0.10 . 1 . . . . . . . . 6594 1 326 . 1 1 33 33 THR HB H 1 4.07 0.03 . 1 . . . . . . . . 6594 1 327 . 1 1 33 33 THR HG21 H 1 1.30 0.03 . 1 . . . . . . . . 6594 1 328 . 1 1 33 33 THR HG22 H 1 1.30 0.03 . 1 . . . . . . . . 6594 1 329 . 1 1 33 33 THR HG23 H 1 1.30 0.03 . 1 . . . . . . . . 6594 1 330 . 1 1 33 33 THR CG2 C 13 22.60 0.10 . 1 . . . . . . . . 6594 1 331 . 1 1 33 33 THR C C 13 175.80 0.10 . 1 . . . . . . . . 6594 1 332 . 1 1 34 34 THR CA C 13 62.70 0.10 . 1 . . . . . . . . 6594 1 333 . 1 1 34 34 THR HA H 1 4.38 0.03 . 1 . . . . . . . . 6594 1 334 . 1 1 34 34 THR CB C 13 68.00 0.10 . 1 . . . . . . . . 6594 1 335 . 1 1 34 34 THR HB H 1 4.31 0.03 . 1 . . . . . . . . 6594 1 336 . 1 1 34 34 THR HG21 H 1 1.16 0.03 . 1 . . . . . . . . 6594 1 337 . 1 1 34 34 THR HG22 H 1 1.16 0.03 . 1 . . . . . . . . 6594 1 338 . 1 1 34 34 THR HG23 H 1 1.16 0.03 . 1 . . . . . . . . 6594 1 339 . 1 1 34 34 THR CG2 C 13 22.20 0.10 . 1 . . . . . . . . 6594 1 340 . 1 1 34 34 THR C C 13 174.20 0.10 . 1 . . . . . . . . 6594 1 341 . 1 1 35 35 VAL N N 15 126.50 0.10 . 1 . . . . . . . . 6594 1 342 . 1 1 35 35 VAL H H 1 7.52 0.03 . 1 . . . . . . . . 6594 1 343 . 1 1 35 35 VAL CA C 13 62.60 0.10 . 1 . . . . . . . . 6594 1 344 . 1 1 35 35 VAL HA H 1 4.23 0.03 . 1 . . . . . . . . 6594 1 345 . 1 1 35 35 VAL CB C 13 32.70 0.10 . 1 . . . . . . . . 6594 1 346 . 1 1 35 35 VAL HB H 1 2.30 0.03 . 1 . . . . . . . . 6594 1 347 . 1 1 35 35 VAL HG11 H 1 1.03 0.03 . 1 . . . . . . . . 6594 1 348 . 1 1 35 35 VAL HG12 H 1 1.03 0.03 . 1 . . . . . . . . 6594 1 349 . 1 1 35 35 VAL HG13 H 1 1.03 0.03 . 1 . . . . . . . . 6594 1 350 . 1 1 35 35 VAL HG21 H 1 0.94 0.03 . 1 . . . . . . . . 6594 1 351 . 1 1 35 35 VAL HG22 H 1 0.94 0.03 . 1 . . . . . . . . 6594 1 352 . 1 1 35 35 VAL HG23 H 1 0.94 0.03 . 1 . . . . . . . . 6594 1 353 . 1 1 35 35 VAL CG1 C 13 22.00 0.10 . 1 . . . . . . . . 6594 1 354 . 1 1 35 35 VAL CG2 C 13 21.00 0.10 . 1 . . . . . . . . 6594 1 355 . 1 1 35 35 VAL C C 13 174.20 0.10 . 1 . . . . . . . . 6594 1 356 . 1 1 36 36 ARG N N 15 124.90 0.10 . 1 . . . . . . . . 6594 1 357 . 1 1 36 36 ARG H H 1 8.30 0.03 . 1 . . . . . . . . 6594 1 358 . 1 1 36 36 ARG CA C 13 56.00 0.10 . 1 . . . . . . . . 6594 1 359 . 1 1 36 36 ARG HA H 1 4.26 0.03 . 1 . . . . . . . . 6594 1 360 . 1 1 36 36 ARG CB C 13 31.80 0.10 . 1 . . . . . . . . 6594 1 361 . 1 1 36 36 ARG HB2 H 1 1.62 0.03 . 1 . . . . . . . . 6594 1 362 . 1 1 36 36 ARG HB3 H 1 1.62 0.03 . 1 . . . . . . . . 6594 1 363 . 1 1 36 36 ARG CG C 13 27.40 0.10 . 1 . . . . . . . . 6594 1 364 . 1 1 36 36 ARG HG2 H 1 1.48 0.03 . 1 . . . . . . . . 6594 1 365 . 1 1 36 36 ARG HG3 H 1 1.48 0.03 . 1 . . . . . . . . 6594 1 366 . 1 1 36 36 ARG CD C 13 43.10 0.10 . 1 . . . . . . . . 6594 1 367 . 1 1 36 36 ARG HD2 H 1 3.12 0.03 . 1 . . . . . . . . 6594 1 368 . 1 1 36 36 ARG HD3 H 1 3.12 0.03 . 1 . . . . . . . . 6594 1 369 . 1 1 36 36 ARG C C 13 175.60 0.10 . 1 . . . . . . . . 6594 1 370 . 1 1 37 37 ARG N N 15 118.70 0.10 . 1 . . . . . . . . 6594 1 371 . 1 1 37 37 ARG H H 1 7.82 0.03 . 1 . . . . . . . . 6594 1 372 . 1 1 37 37 ARG CA C 13 56.20 0.10 . 1 . . . . . . . . 6594 1 373 . 1 1 37 37 ARG HA H 1 3.42 0.03 . 1 . . . . . . . . 6594 1 374 . 1 1 37 37 ARG CB C 13 31.70 0.10 . 1 . . . . . . . . 6594 1 375 . 1 1 37 37 ARG HB2 H 1 0.98 0.03 . 2 . . . . . . . . 6594 1 376 . 1 1 37 37 ARG HB3 H 1 0.70 0.03 . 2 . . . . . . . . 6594 1 377 . 1 1 37 37 ARG CG C 13 26.20 0.10 . 1 . . . . . . . . 6594 1 378 . 1 1 37 37 ARG HG2 H 1 0.69 0.03 . 2 . . . . . . . . 6594 1 379 . 1 1 37 37 ARG HG3 H 1 -0.56 0.03 . 2 . . . . . . . . 6594 1 380 . 1 1 37 37 ARG CD C 13 43.60 0.10 . 1 . . . . . . . . 6594 1 381 . 1 1 37 37 ARG HD2 H 1 2.69 0.03 . 2 . . . . . . . . 6594 1 382 . 1 1 37 37 ARG HD3 H 1 2.46 0.03 . 2 . . . . . . . . 6594 1 383 . 1 1 37 37 ARG C C 13 175.40 0.10 . 1 . . . . . . . . 6594 1 384 . 1 1 38 38 HIS N N 15 120.20 0.10 . 1 . . . . . . . . 6594 1 385 . 1 1 38 38 HIS H H 1 8.45 0.03 . 1 . . . . . . . . 6594 1 386 . 1 1 38 38 HIS CA C 13 54.60 0.10 . 1 . . . . . . . . 6594 1 387 . 1 1 38 38 HIS HA H 1 4.85 0.03 . 1 . . . . . . . . 6594 1 388 . 1 1 38 38 HIS CB C 13 32.60 0.10 . 1 . . . . . . . . 6594 1 389 . 1 1 38 38 HIS HB2 H 1 2.97 0.03 . 1 . . . . . . . . 6594 1 390 . 1 1 38 38 HIS HB3 H 1 2.61 0.03 . 1 . . . . . . . . 6594 1 391 . 1 1 38 38 HIS ND1 N 15 196.20 0.10 . 1 . . . . . . . . 6594 1 392 . 1 1 38 38 HIS CD2 C 13 121.10 0.10 . 1 . . . . . . . . 6594 1 393 . 1 1 38 38 HIS CE1 C 13 137.00 0.10 . 1 . . . . . . . . 6594 1 394 . 1 1 38 38 HIS NE2 N 15 188.80 0.10 . 1 . . . . . . . . 6594 1 395 . 1 1 38 38 HIS HD2 H 1 6.62 0.03 . 1 . . . . . . . . 6594 1 396 . 1 1 38 38 HIS HE1 H 1 8.01 0.03 . 1 . . . . . . . . 6594 1 397 . 1 1 38 38 HIS C C 13 173.90 0.10 . 1 . . . . . . . . 6594 1 398 . 1 1 39 39 HIS N N 15 117.60 0.10 . 1 . . . . . . . . 6594 1 399 . 1 1 39 39 HIS H H 1 8.88 0.03 . 1 . . . . . . . . 6594 1 400 . 1 1 39 39 HIS CA C 13 56.00 0.10 . 1 . . . . . . . . 6594 1 401 . 1 1 39 39 HIS HA H 1 5.16 0.03 . 1 . . . . . . . . 6594 1 402 . 1 1 39 39 HIS CB C 13 31.60 0.10 . 1 . . . . . . . . 6594 1 403 . 1 1 39 39 HIS HB2 H 1 2.44 0.03 . 1 . . . . . . . . 6594 1 404 . 1 1 39 39 HIS HB3 H 1 2.16 0.03 . 1 . . . . . . . . 6594 1 405 . 1 1 39 39 HIS ND1 N 15 195.80 0.10 . 1 . . . . . . . . 6594 1 406 . 1 1 39 39 HIS CD2 C 13 119.50 0.10 . 1 . . . . . . . . 6594 1 407 . 1 1 39 39 HIS CE1 C 13 136.50 0.10 . 1 . . . . . . . . 6594 1 408 . 1 1 39 39 HIS NE2 N 15 180.00 0.10 . 1 . . . . . . . . 6594 1 409 . 1 1 39 39 HIS HD2 H 1 6.50 0.03 . 1 . . . . . . . . 6594 1 410 . 1 1 39 39 HIS HE1 H 1 8.26 0.03 . 1 . . . . . . . . 6594 1 411 . 1 1 39 39 HIS C C 13 175.00 0.10 . 1 . . . . . . . . 6594 1 412 . 1 1 40 40 CYS N N 15 123.70 0.10 . 1 . . . . . . . . 6594 1 413 . 1 1 40 40 CYS H H 1 8.42 0.03 . 1 . . . . . . . . 6594 1 414 . 1 1 40 40 CYS CA C 13 59.10 0.10 . 1 . . . . . . . . 6594 1 415 . 1 1 40 40 CYS HA H 1 4.39 0.03 . 1 . . . . . . . . 6594 1 416 . 1 1 40 40 CYS CB C 13 31.60 0.10 . 1 . . . . . . . . 6594 1 417 . 1 1 40 40 CYS HB2 H 1 3.52 0.03 . 1 . . . . . . . . 6594 1 418 . 1 1 40 40 CYS HB3 H 1 2.76 0.03 . 1 . . . . . . . . 6594 1 419 . 1 1 40 40 CYS C C 13 177.40 0.10 . 1 . . . . . . . . 6594 1 420 . 1 1 41 41 ARG N N 15 130.30 0.10 . 1 . . . . . . . . 6594 1 421 . 1 1 41 41 ARG H H 1 9.32 0.03 . 1 . . . . . . . . 6594 1 422 . 1 1 41 41 ARG CA C 13 58.40 0.10 . 1 . . . . . . . . 6594 1 423 . 1 1 41 41 ARG HA H 1 4.32 0.03 . 1 . . . . . . . . 6594 1 424 . 1 1 41 41 ARG CB C 13 30.40 0.10 . 1 . . . . . . . . 6594 1 425 . 1 1 41 41 ARG HB2 H 1 2.06 0.03 . 2 . . . . . . . . 6594 1 426 . 1 1 41 41 ARG HB3 H 1 1.94 0.03 . 2 . . . . . . . . 6594 1 427 . 1 1 41 41 ARG CG C 13 29.40 0.10 . 1 . . . . . . . . 6594 1 428 . 1 1 41 41 ARG CD C 13 43.10 0.10 . 1 . . . . . . . . 6594 1 429 . 1 1 41 41 ARG HD2 H 1 3.55 0.03 . 2 . . . . . . . . 6594 1 430 . 1 1 41 41 ARG HD3 H 1 3.19 0.03 . 2 . . . . . . . . 6594 1 431 . 1 1 41 41 ARG C C 13 175.90 0.10 . 1 . . . . . . . . 6594 1 432 . 1 1 42 42 ASN N N 15 120.20 0.10 . 1 . . . . . . . . 6594 1 433 . 1 1 42 42 ASN H H 1 9.49 0.03 . 1 . . . . . . . . 6594 1 434 . 1 1 42 42 ASN CA C 13 56.40 0.10 . 1 . . . . . . . . 6594 1 435 . 1 1 42 42 ASN HA H 1 5.03 0.03 . 1 . . . . . . . . 6594 1 436 . 1 1 42 42 ASN CB C 13 39.90 0.10 . 1 . . . . . . . . 6594 1 437 . 1 1 42 42 ASN HB2 H 1 3.75 0.03 . 1 . . . . . . . . 6594 1 438 . 1 1 42 42 ASN HB3 H 1 2.27 0.03 . 1 . . . . . . . . 6594 1 439 . 1 1 42 42 ASN ND2 N 15 115.40 0.10 . 1 . . . . . . . . 6594 1 440 . 1 1 42 42 ASN HD21 H 1 8.84 0.03 . 2 . . . . . . . . 6594 1 441 . 1 1 42 42 ASN HD22 H 1 6.98 0.03 . 2 . . . . . . . . 6594 1 442 . 1 1 42 42 ASN C C 13 175.10 0.10 . 1 . . . . . . . . 6594 1 443 . 1 1 43 43 CYS N N 15 119.00 0.10 . 1 . . . . . . . . 6594 1 444 . 1 1 43 43 CYS H H 1 8.80 0.03 . 1 . . . . . . . . 6594 1 445 . 1 1 43 43 CYS CA C 13 59.50 0.10 . 1 . . . . . . . . 6594 1 446 . 1 1 43 43 CYS HA H 1 4.88 0.03 . 1 . . . . . . . . 6594 1 447 . 1 1 43 43 CYS CB C 13 32.90 0.10 . 1 . . . . . . . . 6594 1 448 . 1 1 43 43 CYS HB2 H 1 3.27 0.03 . 1 . . . . . . . . 6594 1 449 . 1 1 43 43 CYS HB3 H 1 2.75 0.03 . 1 . . . . . . . . 6594 1 450 . 1 1 43 43 CYS C C 13 176.40 0.10 . 1 . . . . . . . . 6594 1 451 . 1 1 44 44 GLY N N 15 111.80 0.10 . 1 . . . . . . . . 6594 1 452 . 1 1 44 44 GLY H H 1 7.83 0.03 . 1 . . . . . . . . 6594 1 453 . 1 1 44 44 GLY CA C 13 46.90 0.10 . 1 . . . . . . . . 6594 1 454 . 1 1 44 44 GLY HA2 H 1 4.32 0.03 . 2 . . . . . . . . 6594 1 455 . 1 1 44 44 GLY HA3 H 1 3.76 0.03 . 2 . . . . . . . . 6594 1 456 . 1 1 44 44 GLY C C 13 174.10 0.10 . 1 . . . . . . . . 6594 1 457 . 1 1 45 45 TYR N N 15 121.10 0.10 . 1 . . . . . . . . 6594 1 458 . 1 1 45 45 TYR H H 1 8.30 0.03 . 1 . . . . . . . . 6594 1 459 . 1 1 45 45 TYR CA C 13 59.80 0.10 . 1 . . . . . . . . 6594 1 460 . 1 1 45 45 TYR HA H 1 4.46 0.03 . 1 . . . . . . . . 6594 1 461 . 1 1 45 45 TYR CB C 13 38.80 0.10 . 1 . . . . . . . . 6594 1 462 . 1 1 45 45 TYR HB2 H 1 3.27 0.03 . 1 . . . . . . . . 6594 1 463 . 1 1 45 45 TYR HB3 H 1 2.94 0.03 . 1 . . . . . . . . 6594 1 464 . 1 1 45 45 TYR HD1 H 1 7.42 0.03 . 1 . . . . . . . . 6594 1 465 . 1 1 45 45 TYR HD2 H 1 7.42 0.03 . 1 . . . . . . . . 6594 1 466 . 1 1 45 45 TYR HE1 H 1 6.85 0.03 . 1 . . . . . . . . 6594 1 467 . 1 1 45 45 TYR HE2 H 1 6.85 0.03 . 1 . . . . . . . . 6594 1 468 . 1 1 45 45 TYR CD1 C 13 133.10 0.10 . 1 . . . . . . . . 6594 1 469 . 1 1 45 45 TYR CE1 C 13 118.20 0.10 . 1 . . . . . . . . 6594 1 470 . 1 1 45 45 TYR C C 13 174.80 0.10 . 1 . . . . . . . . 6594 1 471 . 1 1 46 46 VAL N N 15 118.40 0.10 . 1 . . . . . . . . 6594 1 472 . 1 1 46 46 VAL H H 1 8.21 0.03 . 1 . . . . . . . . 6594 1 473 . 1 1 46 46 VAL CA C 13 62.10 0.10 . 1 . . . . . . . . 6594 1 474 . 1 1 46 46 VAL HA H 1 4.41 0.03 . 1 . . . . . . . . 6594 1 475 . 1 1 46 46 VAL CB C 13 32.10 0.10 . 1 . . . . . . . . 6594 1 476 . 1 1 46 46 VAL HB H 1 1.72 0.03 . 1 . . . . . . . . 6594 1 477 . 1 1 46 46 VAL HG11 H 1 0.59 0.03 . 1 . . . . . . . . 6594 1 478 . 1 1 46 46 VAL HG12 H 1 0.59 0.03 . 1 . . . . . . . . 6594 1 479 . 1 1 46 46 VAL HG13 H 1 0.59 0.03 . 1 . . . . . . . . 6594 1 480 . 1 1 46 46 VAL HG21 H 1 0.48 0.03 . 1 . . . . . . . . 6594 1 481 . 1 1 46 46 VAL HG22 H 1 0.48 0.03 . 1 . . . . . . . . 6594 1 482 . 1 1 46 46 VAL HG23 H 1 0.48 0.03 . 1 . . . . . . . . 6594 1 483 . 1 1 46 46 VAL CG1 C 13 23.40 0.10 . 1 . . . . . . . . 6594 1 484 . 1 1 46 46 VAL CG2 C 13 22.40 0.10 . 1 . . . . . . . . 6594 1 485 . 1 1 46 46 VAL C C 13 175.90 0.10 . 1 . . . . . . . . 6594 1 486 . 1 1 47 47 LEU N N 15 129.80 0.10 . 1 . . . . . . . . 6594 1 487 . 1 1 47 47 LEU H H 1 8.96 0.03 . 1 . . . . . . . . 6594 1 488 . 1 1 47 47 LEU CA C 13 53.00 0.10 . 1 . . . . . . . . 6594 1 489 . 1 1 47 47 LEU HA H 1 6.00 0.03 . 1 . . . . . . . . 6594 1 490 . 1 1 47 47 LEU CB C 13 47.80 0.10 . 1 . . . . . . . . 6594 1 491 . 1 1 47 47 LEU HB2 H 1 2.06 0.03 . 1 . . . . . . . . 6594 1 492 . 1 1 47 47 LEU HB3 H 1 1.34 0.03 . 1 . . . . . . . . 6594 1 493 . 1 1 47 47 LEU CG C 13 29.10 0.10 . 1 . . . . . . . . 6594 1 494 . 1 1 47 47 LEU HG H 1 1.79 0.03 . 1 . . . . . . . . 6594 1 495 . 1 1 47 47 LEU HD11 H 1 1.04 0.03 . 1 . . . . . . . . 6594 1 496 . 1 1 47 47 LEU HD12 H 1 1.04 0.03 . 1 . . . . . . . . 6594 1 497 . 1 1 47 47 LEU HD13 H 1 1.04 0.03 . 1 . . . . . . . . 6594 1 498 . 1 1 47 47 LEU HD21 H 1 0.94 0.03 . 1 . . . . . . . . 6594 1 499 . 1 1 47 47 LEU HD22 H 1 0.94 0.03 . 1 . . . . . . . . 6594 1 500 . 1 1 47 47 LEU HD23 H 1 0.94 0.03 . 1 . . . . . . . . 6594 1 501 . 1 1 47 47 LEU CD1 C 13 26.50 0.10 . 1 . . . . . . . . 6594 1 502 . 1 1 47 47 LEU CD2 C 13 26.00 0.10 . 1 . . . . . . . . 6594 1 503 . 1 1 47 47 LEU C C 13 176.10 0.10 . 1 . . . . . . . . 6594 1 504 . 1 1 48 48 CYS N N 15 120.90 0.10 . 1 . . . . . . . . 6594 1 505 . 1 1 48 48 CYS H H 1 9.92 0.03 . 1 . . . . . . . . 6594 1 506 . 1 1 48 48 CYS CA C 13 57.90 0.10 . 1 . . . . . . . . 6594 1 507 . 1 1 48 48 CYS HA H 1 5.33 0.03 . 1 . . . . . . . . 6594 1 508 . 1 1 48 48 CYS CB C 13 31.50 0.10 . 1 . . . . . . . . 6594 1 509 . 1 1 48 48 CYS HB2 H 1 3.49 0.03 . 1 . . . . . . . . 6594 1 510 . 1 1 48 48 CYS HB3 H 1 2.64 0.03 . 1 . . . . . . . . 6594 1 511 . 1 1 48 48 CYS C C 13 177.50 0.10 . 1 . . . . . . . . 6594 1 512 . 1 1 49 49 GLY N N 15 109.20 0.10 . 1 . . . . . . . . 6594 1 513 . 1 1 49 49 GLY H H 1 9.83 0.03 . 1 . . . . . . . . 6594 1 514 . 1 1 49 49 GLY CA C 13 47.20 0.10 . 1 . . . . . . . . 6594 1 515 . 1 1 49 49 GLY HA2 H 1 3.97 0.03 . 2 . . . . . . . . 6594 1 516 . 1 1 49 49 GLY HA3 H 1 3.28 0.03 . 2 . . . . . . . . 6594 1 517 . 1 1 49 49 GLY C C 13 176.20 0.10 . 1 . . . . . . . . 6594 1 518 . 1 1 50 50 ASP N N 15 123.70 0.10 . 1 . . . . . . . . 6594 1 519 . 1 1 50 50 ASP H H 1 8.29 0.03 . 1 . . . . . . . . 6594 1 520 . 1 1 50 50 ASP CA C 13 57.70 0.10 . 1 . . . . . . . . 6594 1 521 . 1 1 50 50 ASP HA H 1 4.45 0.03 . 1 . . . . . . . . 6594 1 522 . 1 1 50 50 ASP CB C 13 41.40 0.10 . 1 . . . . . . . . 6594 1 523 . 1 1 50 50 ASP HB2 H 1 2.85 0.03 . 1 . . . . . . . . 6594 1 524 . 1 1 50 50 ASP HB3 H 1 2.71 0.03 . 1 . . . . . . . . 6594 1 525 . 1 1 50 50 ASP C C 13 178.30 0.10 . 1 . . . . . . . . 6594 1 526 . 1 1 51 51 CYS N N 15 121.70 0.10 . 1 . . . . . . . . 6594 1 527 . 1 1 51 51 CYS H H 1 8.00 0.03 . 1 . . . . . . . . 6594 1 528 . 1 1 51 51 CYS CA C 13 61.90 0.10 . 1 . . . . . . . . 6594 1 529 . 1 1 51 51 CYS HA H 1 4.29 0.03 . 1 . . . . . . . . 6594 1 530 . 1 1 51 51 CYS CB C 13 31.40 0.10 . 1 . . . . . . . . 6594 1 531 . 1 1 51 51 CYS HB2 H 1 3.41 0.03 . 1 . . . . . . . . 6594 1 532 . 1 1 51 51 CYS HB3 H 1 2.82 0.03 . 1 . . . . . . . . 6594 1 533 . 1 1 51 51 CYS C C 13 174.10 0.10 . 1 . . . . . . . . 6594 1 534 . 1 1 52 52 SER N N 15 113.00 0.10 . 1 . . . . . . . . 6594 1 535 . 1 1 52 52 SER H H 1 7.45 0.03 . 1 . . . . . . . . 6594 1 536 . 1 1 52 52 SER CA C 13 56.80 0.10 . 1 . . . . . . . . 6594 1 537 . 1 1 52 52 SER HA H 1 5.00 0.03 . 1 . . . . . . . . 6594 1 538 . 1 1 52 52 SER CB C 13 61.10 0.10 . 1 . . . . . . . . 6594 1 539 . 1 1 52 52 SER HB2 H 1 3.69 0.03 . 1 . . . . . . . . 6594 1 540 . 1 1 52 52 SER HB3 H 1 3.24 0.03 . 1 . . . . . . . . 6594 1 541 . 1 1 52 52 SER C C 13 173.30 0.10 . 1 . . . . . . . . 6594 1 542 . 1 1 53 53 ARG N N 15 119.20 0.10 . 1 . . . . . . . . 6594 1 543 . 1 1 53 53 ARG H H 1 8.32 0.03 . 1 . . . . . . . . 6594 1 544 . 1 1 53 53 ARG CA C 13 57.60 0.10 . 1 . . . . . . . . 6594 1 545 . 1 1 53 53 ARG HA H 1 3.99 0.03 . 1 . . . . . . . . 6594 1 546 . 1 1 53 53 ARG CB C 13 31.00 0.10 . 1 . . . . . . . . 6594 1 547 . 1 1 53 53 ARG HB2 H 1 1.52 0.03 . 2 . . . . . . . . 6594 1 548 . 1 1 53 53 ARG HB3 H 1 1.47 0.03 . 2 . . . . . . . . 6594 1 549 . 1 1 53 53 ARG CG C 13 27.30 0.10 . 1 . . . . . . . . 6594 1 550 . 1 1 53 53 ARG CD C 13 43.50 0.10 . 1 . . . . . . . . 6594 1 551 . 1 1 53 53 ARG HD2 H 1 3.06 0.03 . 2 . . . . . . . . 6594 1 552 . 1 1 53 53 ARG HD3 H 1 3.00 0.03 . 2 . . . . . . . . 6594 1 553 . 1 1 53 53 ARG C C 13 178.10 0.10 . 1 . . . . . . . . 6594 1 554 . 1 1 54 54 HIS N N 15 118.30 0.10 . 1 . . . . . . . . 6594 1 555 . 1 1 54 54 HIS H H 1 8.62 0.03 . 1 . . . . . . . . 6594 1 556 . 1 1 54 54 HIS CA C 13 56.70 0.10 . 1 . . . . . . . . 6594 1 557 . 1 1 54 54 HIS HA H 1 4.29 0.03 . 1 . . . . . . . . 6594 1 558 . 1 1 54 54 HIS CB C 13 30.10 0.10 . 1 . . . . . . . . 6594 1 559 . 1 1 54 54 HIS HB2 H 1 2.80 0.03 . 1 . . . . . . . . 6594 1 560 . 1 1 54 54 HIS HB3 H 1 2.23 0.03 . 1 . . . . . . . . 6594 1 561 . 1 1 54 54 HIS ND1 N 15 194.50 0.10 . 1 . . . . . . . . 6594 1 562 . 1 1 54 54 HIS CD2 C 13 120.70 0.10 . 1 . . . . . . . . 6594 1 563 . 1 1 54 54 HIS CE1 C 13 136.40 0.10 . 1 . . . . . . . . 6594 1 564 . 1 1 54 54 HIS NE2 N 15 183.50 0.10 . 1 . . . . . . . . 6594 1 565 . 1 1 54 54 HIS HD2 H 1 6.76 0.03 . 1 . . . . . . . . 6594 1 566 . 1 1 54 54 HIS HE1 H 1 7.95 0.03 . 1 . . . . . . . . 6594 1 567 . 1 1 54 54 HIS C C 13 174.60 0.10 . 1 . . . . . . . . 6594 1 568 . 1 1 55 55 ARG N N 15 118.00 0.10 . 1 . . . . . . . . 6594 1 569 . 1 1 55 55 ARG H H 1 8.22 0.03 . 1 . . . . . . . . 6594 1 570 . 1 1 55 55 ARG CA C 13 53.70 0.10 . 1 . . . . . . . . 6594 1 571 . 1 1 55 55 ARG HA H 1 5.20 0.03 . 1 . . . . . . . . 6594 1 572 . 1 1 55 55 ARG CB C 13 34.00 0.10 . 1 . . . . . . . . 6594 1 573 . 1 1 55 55 ARG HB2 H 1 1.59 0.03 . 1 . . . . . . . . 6594 1 574 . 1 1 55 55 ARG HB3 H 1 1.21 0.03 . 1 . . . . . . . . 6594 1 575 . 1 1 55 55 ARG CG C 13 27.20 0.10 . 1 . . . . . . . . 6594 1 576 . 1 1 55 55 ARG CD C 13 43.30 0.10 . 1 . . . . . . . . 6594 1 577 . 1 1 55 55 ARG HD2 H 1 2.92 0.03 . 1 . . . . . . . . 6594 1 578 . 1 1 55 55 ARG HD3 H 1 2.92 0.03 . 1 . . . . . . . . 6594 1 579 . 1 1 55 55 ARG C C 13 175.50 0.10 . 1 . . . . . . . . 6594 1 580 . 1 1 56 56 ALA N N 15 123.30 0.10 . 1 . . . . . . . . 6594 1 581 . 1 1 56 56 ALA H H 1 9.28 0.03 . 1 . . . . . . . . 6594 1 582 . 1 1 56 56 ALA CA C 13 51.90 0.10 . 1 . . . . . . . . 6594 1 583 . 1 1 56 56 ALA HA H 1 4.64 0.03 . 1 . . . . . . . . 6594 1 584 . 1 1 56 56 ALA HB1 H 1 1.43 0.03 . 1 . . . . . . . . 6594 1 585 . 1 1 56 56 ALA HB2 H 1 1.43 0.03 . 1 . . . . . . . . 6594 1 586 . 1 1 56 56 ALA HB3 H 1 1.43 0.03 . 1 . . . . . . . . 6594 1 587 . 1 1 56 56 ALA CB C 13 23.60 0.10 . 1 . . . . . . . . 6594 1 588 . 1 1 56 56 ALA C C 13 175.80 0.10 . 1 . . . . . . . . 6594 1 589 . 1 1 57 57 ALA N N 15 124.50 0.10 . 1 . . . . . . . . 6594 1 590 . 1 1 57 57 ALA H H 1 8.57 0.03 . 1 . . . . . . . . 6594 1 591 . 1 1 57 57 ALA CA C 13 52.10 0.10 . 1 . . . . . . . . 6594 1 592 . 1 1 57 57 ALA HA H 1 4.19 0.03 . 1 . . . . . . . . 6594 1 593 . 1 1 57 57 ALA HB1 H 1 1.24 0.03 . 1 . . . . . . . . 6594 1 594 . 1 1 57 57 ALA HB2 H 1 1.24 0.03 . 1 . . . . . . . . 6594 1 595 . 1 1 57 57 ALA HB3 H 1 1.24 0.03 . 1 . . . . . . . . 6594 1 596 . 1 1 57 57 ALA CB C 13 19.00 0.10 . 1 . . . . . . . . 6594 1 597 . 1 1 57 57 ALA C C 13 176.70 0.10 . 1 . . . . . . . . 6594 1 598 . 1 1 58 58 ILE N N 15 117.40 0.10 . 1 . . . . . . . . 6594 1 599 . 1 1 58 58 ILE H H 1 7.93 0.03 . 1 . . . . . . . . 6594 1 600 . 1 1 58 58 ILE CA C 13 58.70 0.10 . 1 . . . . . . . . 6594 1 601 . 1 1 58 58 ILE HA H 1 4.58 0.03 . 1 . . . . . . . . 6594 1 602 . 1 1 58 58 ILE CB C 13 39.10 0.10 . 1 . . . . . . . . 6594 1 603 . 1 1 58 58 ILE HB H 1 1.94 0.03 . 1 . . . . . . . . 6594 1 604 . 1 1 58 58 ILE CG1 C 13 26.90 0.10 . 1 . . . . . . . . 6594 1 605 . 1 1 58 58 ILE HG12 H 1 1.49 0.03 . 2 . . . . . . . . 6594 1 606 . 1 1 58 58 ILE HG13 H 1 0.94 0.03 . 2 . . . . . . . . 6594 1 607 . 1 1 58 58 ILE HD11 H 1 0.74 0.03 . 1 . . . . . . . . 6594 1 608 . 1 1 58 58 ILE HD12 H 1 0.74 0.03 . 1 . . . . . . . . 6594 1 609 . 1 1 58 58 ILE HD13 H 1 0.74 0.03 . 1 . . . . . . . . 6594 1 610 . 1 1 58 58 ILE CD1 C 13 15.50 0.10 . 1 . . . . . . . . 6594 1 611 . 1 1 58 58 ILE C C 13 174.80 0.10 . 1 . . . . . . . . 6594 1 612 . 1 1 59 59 PRO CD C 13 49.50 0.10 . 1 . . . . . . . . 6594 1 613 . 1 1 59 59 PRO CA C 13 64.50 0.10 . 1 . . . . . . . . 6594 1 614 . 1 1 59 59 PRO HA H 1 4.08 0.03 . 1 . . . . . . . . 6594 1 615 . 1 1 59 59 PRO CB C 13 31.90 0.10 . 1 . . . . . . . . 6594 1 616 . 1 1 59 59 PRO HB2 H 1 2.31 0.03 . 2 . . . . . . . . 6594 1 617 . 1 1 59 59 PRO HB3 H 1 1.96 0.03 . 2 . . . . . . . . 6594 1 618 . 1 1 59 59 PRO CG C 13 27.60 0.10 . 1 . . . . . . . . 6594 1 619 . 1 1 59 59 PRO HG2 H 1 2.00 0.03 . 1 . . . . . . . . 6594 1 620 . 1 1 59 59 PRO HG3 H 1 2.00 0.03 . 1 . . . . . . . . 6594 1 621 . 1 1 59 59 PRO HD2 H 1 3.82 0.03 . 2 . . . . . . . . 6594 1 622 . 1 1 59 59 PRO HD3 H 1 3.40 0.03 . 2 . . . . . . . . 6594 1 623 . 1 1 59 59 PRO C C 13 180.10 0.10 . 1 . . . . . . . . 6594 1 624 . 1 1 60 60 MET N N 15 117.60 0.10 . 1 . . . . . . . . 6594 1 625 . 1 1 60 60 MET H H 1 9.29 0.03 . 1 . . . . . . . . 6594 1 626 . 1 1 60 60 MET CA C 13 58.10 0.10 . 1 . . . . . . . . 6594 1 627 . 1 1 60 60 MET HA H 1 4.34 0.03 . 1 . . . . . . . . 6594 1 628 . 1 1 60 60 MET CB C 13 31.60 0.10 . 1 . . . . . . . . 6594 1 629 . 1 1 60 60 MET HB2 H 1 2.12 0.03 . 1 . . . . . . . . 6594 1 630 . 1 1 60 60 MET HB3 H 1 2.12 0.03 . 1 . . . . . . . . 6594 1 631 . 1 1 60 60 MET CG C 13 32.80 0.10 . 1 . . . . . . . . 6594 1 632 . 1 1 60 60 MET HG2 H 1 2.68 0.03 . 2 . . . . . . . . 6594 1 633 . 1 1 60 60 MET HG3 H 1 2.57 0.03 . 2 . . . . . . . . 6594 1 634 . 1 1 60 60 MET C C 13 177.20 0.10 . 1 . . . . . . . . 6594 1 635 . 1 1 61 61 ARG N N 15 116.20 0.10 . 1 . . . . . . . . 6594 1 636 . 1 1 61 61 ARG H H 1 7.69 0.03 . 1 . . . . . . . . 6594 1 637 . 1 1 61 61 ARG CA C 13 55.30 0.10 . 1 . . . . . . . . 6594 1 638 . 1 1 61 61 ARG HA H 1 4.60 0.03 . 1 . . . . . . . . 6594 1 639 . 1 1 61 61 ARG CB C 13 31.20 0.10 . 1 . . . . . . . . 6594 1 640 . 1 1 61 61 ARG HB2 H 1 2.22 0.03 . 1 . . . . . . . . 6594 1 641 . 1 1 61 61 ARG HB3 H 1 1.60 0.03 . 1 . . . . . . . . 6594 1 642 . 1 1 61 61 ARG CG C 13 28.10 0.10 . 1 . . . . . . . . 6594 1 643 . 1 1 61 61 ARG HG2 H 1 1.71 0.03 . 2 . . . . . . . . 6594 1 644 . 1 1 61 61 ARG HG3 H 1 1.62 0.03 . 2 . . . . . . . . 6594 1 645 . 1 1 61 61 ARG CD C 13 43.50 0.10 . 1 . . . . . . . . 6594 1 646 . 1 1 61 61 ARG HD2 H 1 3.23 0.03 . 1 . . . . . . . . 6594 1 647 . 1 1 61 61 ARG HD3 H 1 3.23 0.03 . 1 . . . . . . . . 6594 1 648 . 1 1 61 61 ARG C C 13 176.20 0.10 . 1 . . . . . . . . 6594 1 649 . 1 1 62 62 GLY N N 15 108.20 0.10 . 1 . . . . . . . . 6594 1 650 . 1 1 62 62 GLY H H 1 7.97 0.03 . 1 . . . . . . . . 6594 1 651 . 1 1 62 62 GLY CA C 13 46.10 0.10 . 1 . . . . . . . . 6594 1 652 . 1 1 62 62 GLY HA2 H 1 4.04 0.03 . 2 . . . . . . . . 6594 1 653 . 1 1 62 62 GLY HA3 H 1 3.80 0.03 . 2 . . . . . . . . 6594 1 654 . 1 1 62 62 GLY C C 13 173.70 0.10 . 1 . . . . . . . . 6594 1 655 . 1 1 63 63 ILE N N 15 121.80 0.10 . 1 . . . . . . . . 6594 1 656 . 1 1 63 63 ILE H H 1 7.37 0.03 . 1 . . . . . . . . 6594 1 657 . 1 1 63 63 ILE CA C 13 60.70 0.10 . 1 . . . . . . . . 6594 1 658 . 1 1 63 63 ILE HA H 1 4.29 0.03 . 1 . . . . . . . . 6594 1 659 . 1 1 63 63 ILE CB C 13 38.40 0.10 . 1 . . . . . . . . 6594 1 660 . 1 1 63 63 ILE HB H 1 1.80 0.03 . 1 . . . . . . . . 6594 1 661 . 1 1 63 63 ILE HG21 H 1 1.09 0.03 . 1 . . . . . . . . 6594 1 662 . 1 1 63 63 ILE HG22 H 1 1.09 0.03 . 1 . . . . . . . . 6594 1 663 . 1 1 63 63 ILE HG23 H 1 1.09 0.03 . 1 . . . . . . . . 6594 1 664 . 1 1 63 63 ILE CG2 C 13 17.90 0.10 . 1 . . . . . . . . 6594 1 665 . 1 1 63 63 ILE CG1 C 13 27.20 0.10 . 1 . . . . . . . . 6594 1 666 . 1 1 63 63 ILE HG12 H 1 1.46 0.03 . 2 . . . . . . . . 6594 1 667 . 1 1 63 63 ILE HG13 H 1 1.08 0.03 . 2 . . . . . . . . 6594 1 668 . 1 1 63 63 ILE HD11 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 669 . 1 1 63 63 ILE HD12 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 670 . 1 1 63 63 ILE HD13 H 1 0.90 0.03 . 1 . . . . . . . . 6594 1 671 . 1 1 63 63 ILE CD1 C 13 13.60 0.10 . 1 . . . . . . . . 6594 1 672 . 1 1 63 63 ILE C C 13 176.20 0.10 . 1 . . . . . . . . 6594 1 673 . 1 1 64 64 THR N N 15 119.00 0.10 . 1 . . . . . . . . 6594 1 674 . 1 1 64 64 THR H H 1 8.40 0.03 . 1 . . . . . . . . 6594 1 675 . 1 1 64 64 THR CA C 13 62.90 0.10 . 1 . . . . . . . . 6594 1 676 . 1 1 64 64 THR HA H 1 4.18 0.03 . 1 . . . . . . . . 6594 1 677 . 1 1 64 64 THR CB C 13 67.80 0.10 . 1 . . . . . . . . 6594 1 678 . 1 1 64 64 THR HB H 1 4.27 0.03 . 1 . . . . . . . . 6594 1 679 . 1 1 64 64 THR HG21 H 1 1.12 0.03 . 1 . . . . . . . . 6594 1 680 . 1 1 64 64 THR HG22 H 1 1.12 0.03 . 1 . . . . . . . . 6594 1 681 . 1 1 64 64 THR HG23 H 1 1.12 0.03 . 1 . . . . . . . . 6594 1 682 . 1 1 64 64 THR CG2 C 13 22.00 0.10 . 1 . . . . . . . . 6594 1 683 . 1 1 64 64 THR C C 13 174.40 0.10 . 1 . . . . . . . . 6594 1 684 . 1 1 65 65 GLU N N 15 123.90 0.10 . 1 . . . . . . . . 6594 1 685 . 1 1 65 65 GLU H H 1 7.73 0.03 . 1 . . . . . . . . 6594 1 686 . 1 1 65 65 GLU CA C 13 53.60 0.10 . 1 . . . . . . . . 6594 1 687 . 1 1 65 65 GLU HA H 1 4.72 0.03 . 1 . . . . . . . . 6594 1 688 . 1 1 65 65 GLU CB C 13 30.00 0.10 . 1 . . . . . . . . 6594 1 689 . 1 1 65 65 GLU HB2 H 1 2.01 0.03 . 1 . . . . . . . . 6594 1 690 . 1 1 65 65 GLU HB3 H 1 1.87 0.03 . 1 . . . . . . . . 6594 1 691 . 1 1 65 65 GLU CG C 13 36.20 0.10 . 1 . . . . . . . . 6594 1 692 . 1 1 65 65 GLU HG2 H 1 2.24 0.03 . 1 . . . . . . . . 6594 1 693 . 1 1 65 65 GLU HG3 H 1 2.24 0.03 . 1 . . . . . . . . 6594 1 694 . 1 1 65 65 GLU C C 13 173.50 0.10 . 1 . . . . . . . . 6594 1 695 . 1 1 66 66 PRO CD C 13 49.20 0.10 . 1 . . . . . . . . 6594 1 696 . 1 1 66 66 PRO CA C 13 62.20 0.10 . 1 . . . . . . . . 6594 1 697 . 1 1 66 66 PRO HA H 1 3.77 0.03 . 1 . . . . . . . . 6594 1 698 . 1 1 66 66 PRO CB C 13 32.40 0.10 . 1 . . . . . . . . 6594 1 699 . 1 1 66 66 PRO HB2 H 1 1.76 0.03 . 1 . . . . . . . . 6594 1 700 . 1 1 66 66 PRO HB3 H 1 1.76 0.03 . 1 . . . . . . . . 6594 1 701 . 1 1 66 66 PRO CG C 13 28.30 0.10 . 1 . . . . . . . . 6594 1 702 . 1 1 66 66 PRO HG2 H 1 2.11 0.03 . 2 . . . . . . . . 6594 1 703 . 1 1 66 66 PRO HG3 H 1 1.83 0.03 . 2 . . . . . . . . 6594 1 704 . 1 1 66 66 PRO HD2 H 1 3.93 0.03 . 2 . . . . . . . . 6594 1 705 . 1 1 66 66 PRO HD3 H 1 3.54 0.03 . 2 . . . . . . . . 6594 1 706 . 1 1 66 66 PRO C C 13 176.10 0.10 . 1 . . . . . . . . 6594 1 707 . 1 1 67 67 GLU N N 15 124.90 0.10 . 1 . . . . . . . . 6594 1 708 . 1 1 67 67 GLU H H 1 8.02 0.03 . 1 . . . . . . . . 6594 1 709 . 1 1 67 67 GLU CA C 13 54.80 0.10 . 1 . . . . . . . . 6594 1 710 . 1 1 67 67 GLU HA H 1 4.70 0.03 . 1 . . . . . . . . 6594 1 711 . 1 1 67 67 GLU CB C 13 34.90 0.10 . 1 . . . . . . . . 6594 1 712 . 1 1 67 67 GLU HB2 H 1 2.24 0.03 . 1 . . . . . . . . 6594 1 713 . 1 1 67 67 GLU HB3 H 1 1.67 0.03 . 1 . . . . . . . . 6594 1 714 . 1 1 67 67 GLU CG C 13 36.60 0.10 . 1 . . . . . . . . 6594 1 715 . 1 1 67 67 GLU HG2 H 1 2.38 0.03 . 2 . . . . . . . . 6594 1 716 . 1 1 67 67 GLU HG3 H 1 2.34 0.03 . 2 . . . . . . . . 6594 1 717 . 1 1 67 67 GLU C C 13 174.90 0.10 . 1 . . . . . . . . 6594 1 718 . 1 1 68 68 ARG N N 15 120.80 0.10 . 1 . . . . . . . . 6594 1 719 . 1 1 68 68 ARG H H 1 8.79 0.03 . 1 . . . . . . . . 6594 1 720 . 1 1 68 68 ARG CA C 13 58.60 0.10 . 1 . . . . . . . . 6594 1 721 . 1 1 68 68 ARG HA H 1 4.25 0.03 . 1 . . . . . . . . 6594 1 722 . 1 1 68 68 ARG CB C 13 31.60 0.10 . 1 . . . . . . . . 6594 1 723 . 1 1 68 68 ARG HB2 H 1 1.84 0.03 . 2 . . . . . . . . 6594 1 724 . 1 1 68 68 ARG HB3 H 1 1.82 0.03 . 2 . . . . . . . . 6594 1 725 . 1 1 68 68 ARG CG C 13 28.40 0.10 . 1 . . . . . . . . 6594 1 726 . 1 1 68 68 ARG HG2 H 1 1.24 0.03 . 1 . . . . . . . . 6594 1 727 . 1 1 68 68 ARG HG3 H 1 1.24 0.03 . 1 . . . . . . . . 6594 1 728 . 1 1 68 68 ARG CD C 13 45.50 0.10 . 1 . . . . . . . . 6594 1 729 . 1 1 68 68 ARG C C 13 175.10 0.10 . 1 . . . . . . . . 6594 1 730 . 1 1 69 69 VAL N N 15 116.70 0.10 . 1 . . . . . . . . 6594 1 731 . 1 1 69 69 VAL H H 1 7.86 0.03 . 1 . . . . . . . . 6594 1 732 . 1 1 69 69 VAL CA C 13 57.90 0.10 . 1 . . . . . . . . 6594 1 733 . 1 1 69 69 VAL HA H 1 6.01 0.03 . 1 . . . . . . . . 6594 1 734 . 1 1 69 69 VAL CB C 13 37.60 0.10 . 1 . . . . . . . . 6594 1 735 . 1 1 69 69 VAL HB H 1 2.36 0.03 . 1 . . . . . . . . 6594 1 736 . 1 1 69 69 VAL HG11 H 1 1.04 0.03 . 1 . . . . . . . . 6594 1 737 . 1 1 69 69 VAL HG12 H 1 1.04 0.03 . 1 . . . . . . . . 6594 1 738 . 1 1 69 69 VAL HG13 H 1 1.04 0.03 . 1 . . . . . . . . 6594 1 739 . 1 1 69 69 VAL HG21 H 1 0.81 0.03 . 1 . . . . . . . . 6594 1 740 . 1 1 69 69 VAL HG22 H 1 0.81 0.03 . 1 . . . . . . . . 6594 1 741 . 1 1 69 69 VAL HG23 H 1 0.81 0.03 . 1 . . . . . . . . 6594 1 742 . 1 1 69 69 VAL CG1 C 13 23.00 0.10 . 1 . . . . . . . . 6594 1 743 . 1 1 69 69 VAL CG2 C 13 19.40 0.10 . 1 . . . . . . . . 6594 1 744 . 1 1 69 69 VAL C C 13 175.30 0.10 . 1 . . . . . . . . 6594 1 745 . 1 1 70 70 CYS N N 15 120.30 0.10 . 1 . . . . . . . . 6594 1 746 . 1 1 70 70 CYS H H 1 9.63 0.03 . 1 . . . . . . . . 6594 1 747 . 1 1 70 70 CYS CA C 13 57.40 0.10 . 1 . . . . . . . . 6594 1 748 . 1 1 70 70 CYS HA H 1 5.02 0.03 . 1 . . . . . . . . 6594 1 749 . 1 1 70 70 CYS CB C 13 32.70 0.10 . 1 . . . . . . . . 6594 1 750 . 1 1 70 70 CYS HB2 H 1 3.52 0.03 . 1 . . . . . . . . 6594 1 751 . 1 1 70 70 CYS HB3 H 1 2.97 0.03 . 1 . . . . . . . . 6594 1 752 . 1 1 70 70 CYS C C 13 175.10 0.10 . 1 . . . . . . . . 6594 1 753 . 1 1 71 71 ASP N N 15 120.40 0.10 . 1 . . . . . . . . 6594 1 754 . 1 1 71 71 ASP H H 1 8.31 0.03 . 1 . . . . . . . . 6594 1 755 . 1 1 71 71 ASP CA C 13 58.60 0.10 . 1 . . . . . . . . 6594 1 756 . 1 1 71 71 ASP HA H 1 4.30 0.03 . 1 . . . . . . . . 6594 1 757 . 1 1 71 71 ASP CB C 13 40.30 0.10 . 1 . . . . . . . . 6594 1 758 . 1 1 71 71 ASP HB2 H 1 2.75 0.03 . 1 . . . . . . . . 6594 1 759 . 1 1 71 71 ASP HB3 H 1 2.75 0.03 . 1 . . . . . . . . 6594 1 760 . 1 1 71 71 ASP C C 13 178.10 0.10 . 1 . . . . . . . . 6594 1 761 . 1 1 72 72 ALA N N 15 123.40 0.10 . 1 . . . . . . . . 6594 1 762 . 1 1 72 72 ALA H H 1 8.38 0.03 . 1 . . . . . . . . 6594 1 763 . 1 1 72 72 ALA CA C 13 55.80 0.10 . 1 . . . . . . . . 6594 1 764 . 1 1 72 72 ALA HA H 1 4.17 0.03 . 1 . . . . . . . . 6594 1 765 . 1 1 72 72 ALA HB1 H 1 1.54 0.03 . 1 . . . . . . . . 6594 1 766 . 1 1 72 72 ALA HB2 H 1 1.54 0.03 . 1 . . . . . . . . 6594 1 767 . 1 1 72 72 ALA HB3 H 1 1.54 0.03 . 1 . . . . . . . . 6594 1 768 . 1 1 72 72 ALA CB C 13 18.70 0.10 . 1 . . . . . . . . 6594 1 769 . 1 1 72 72 ALA C C 13 181.50 0.10 . 1 . . . . . . . . 6594 1 770 . 1 1 73 73 CYS N N 15 124.20 0.10 . 1 . . . . . . . . 6594 1 771 . 1 1 73 73 CYS H H 1 9.30 0.03 . 1 . . . . . . . . 6594 1 772 . 1 1 73 73 CYS CA C 13 65.60 0.10 . 1 . . . . . . . . 6594 1 773 . 1 1 73 73 CYS HA H 1 3.93 0.03 . 1 . . . . . . . . 6594 1 774 . 1 1 73 73 CYS CB C 13 29.30 0.10 . 1 . . . . . . . . 6594 1 775 . 1 1 73 73 CYS HB2 H 1 3.20 0.03 . 1 . . . . . . . . 6594 1 776 . 1 1 73 73 CYS HB3 H 1 2.65 0.03 . 1 . . . . . . . . 6594 1 777 . 1 1 73 73 CYS C C 13 177.00 0.10 . 1 . . . . . . . . 6594 1 778 . 1 1 74 74 TYR N N 15 120.50 0.10 . 1 . . . . . . . . 6594 1 779 . 1 1 74 74 TYR H H 1 8.96 0.03 . 1 . . . . . . . . 6594 1 780 . 1 1 74 74 TYR CA C 13 62.40 0.10 . 1 . . . . . . . . 6594 1 781 . 1 1 74 74 TYR HA H 1 3.81 0.03 . 1 . . . . . . . . 6594 1 782 . 1 1 74 74 TYR CB C 13 38.10 0.10 . 1 . . . . . . . . 6594 1 783 . 1 1 74 74 TYR HB2 H 1 2.92 0.03 . 1 . . . . . . . . 6594 1 784 . 1 1 74 74 TYR HB3 H 1 2.92 0.03 . 1 . . . . . . . . 6594 1 785 . 1 1 74 74 TYR HD1 H 1 6.61 0.03 . 1 . . . . . . . . 6594 1 786 . 1 1 74 74 TYR HD2 H 1 6.61 0.03 . 1 . . . . . . . . 6594 1 787 . 1 1 74 74 TYR HE1 H 1 6.69 0.03 . 1 . . . . . . . . 6594 1 788 . 1 1 74 74 TYR HE2 H 1 6.69 0.03 . 1 . . . . . . . . 6594 1 789 . 1 1 74 74 TYR CD1 C 13 132.40 0.10 . 1 . . . . . . . . 6594 1 790 . 1 1 74 74 TYR CE1 C 13 118.00 0.10 . 1 . . . . . . . . 6594 1 791 . 1 1 74 74 TYR C C 13 177.00 0.10 . 1 . . . . . . . . 6594 1 792 . 1 1 75 75 LEU N N 15 116.90 0.10 . 1 . . . . . . . . 6594 1 793 . 1 1 75 75 LEU H H 1 7.59 0.03 . 1 . . . . . . . . 6594 1 794 . 1 1 75 75 LEU CA C 13 57.70 0.10 . 1 . . . . . . . . 6594 1 795 . 1 1 75 75 LEU HA H 1 3.71 0.03 . 1 . . . . . . . . 6594 1 796 . 1 1 75 75 LEU CB C 13 41.90 0.10 . 1 . . . . . . . . 6594 1 797 . 1 1 75 75 LEU HB2 H 1 1.79 0.03 . 1 . . . . . . . . 6594 1 798 . 1 1 75 75 LEU HB3 H 1 1.55 0.03 . 1 . . . . . . . . 6594 1 799 . 1 1 75 75 LEU CG C 13 27.00 0.10 . 1 . . . . . . . . 6594 1 800 . 1 1 75 75 LEU HG H 1 1.78 0.03 . 1 . . . . . . . . 6594 1 801 . 1 1 75 75 LEU HD11 H 1 0.89 0.03 . 1 . . . . . . . . 6594 1 802 . 1 1 75 75 LEU HD12 H 1 0.89 0.03 . 1 . . . . . . . . 6594 1 803 . 1 1 75 75 LEU HD13 H 1 0.89 0.03 . 1 . . . . . . . . 6594 1 804 . 1 1 75 75 LEU HD21 H 1 0.84 0.03 . 1 . . . . . . . . 6594 1 805 . 1 1 75 75 LEU HD22 H 1 0.84 0.03 . 1 . . . . . . . . 6594 1 806 . 1 1 75 75 LEU HD23 H 1 0.84 0.03 . 1 . . . . . . . . 6594 1 807 . 1 1 75 75 LEU CD1 C 13 25.00 0.10 . 1 . . . . . . . . 6594 1 808 . 1 1 75 75 LEU CD2 C 13 23.50 0.10 . 1 . . . . . . . . 6594 1 809 . 1 1 75 75 LEU C C 13 179.70 0.10 . 1 . . . . . . . . 6594 1 810 . 1 1 76 76 ALA N N 15 122.40 0.10 . 1 . . . . . . . . 6594 1 811 . 1 1 76 76 ALA H H 1 7.72 0.03 . 1 . . . . . . . . 6594 1 812 . 1 1 76 76 ALA CA C 13 54.90 0.10 . 1 . . . . . . . . 6594 1 813 . 1 1 76 76 ALA HA H 1 4.07 0.03 . 1 . . . . . . . . 6594 1 814 . 1 1 76 76 ALA HB1 H 1 1.43 0.03 . 1 . . . . . . . . 6594 1 815 . 1 1 76 76 ALA HB2 H 1 1.43 0.03 . 1 . . . . . . . . 6594 1 816 . 1 1 76 76 ALA HB3 H 1 1.43 0.03 . 1 . . . . . . . . 6594 1 817 . 1 1 76 76 ALA CB C 13 18.70 0.10 . 1 . . . . . . . . 6594 1 818 . 1 1 76 76 ALA C C 13 180.50 0.10 . 1 . . . . . . . . 6594 1 819 . 1 1 77 77 LEU N N 15 119.40 0.10 . 1 . . . . . . . . 6594 1 820 . 1 1 77 77 LEU H H 1 8.52 0.03 . 1 . . . . . . . . 6594 1 821 . 1 1 77 77 LEU CA C 13 56.80 0.10 . 1 . . . . . . . . 6594 1 822 . 1 1 77 77 LEU HA H 1 4.09 0.03 . 1 . . . . . . . . 6594 1 823 . 1 1 77 77 LEU CB C 13 42.40 0.10 . 1 . . . . . . . . 6594 1 824 . 1 1 77 77 LEU HB2 H 1 1.67 0.03 . 1 . . . . . . . . 6594 1 825 . 1 1 77 77 LEU HB3 H 1 1.46 0.03 . 1 . . . . . . . . 6594 1 826 . 1 1 77 77 LEU CG C 13 27.70 0.10 . 1 . . . . . . . . 6594 1 827 . 1 1 77 77 LEU HG H 1 1.77 0.03 . 1 . . . . . . . . 6594 1 828 . 1 1 77 77 LEU HD11 H 1 0.93 0.03 . 1 . . . . . . . . 6594 1 829 . 1 1 77 77 LEU HD12 H 1 0.93 0.03 . 1 . . . . . . . . 6594 1 830 . 1 1 77 77 LEU HD13 H 1 0.93 0.03 . 1 . . . . . . . . 6594 1 831 . 1 1 77 77 LEU HD21 H 1 0.75 0.03 . 1 . . . . . . . . 6594 1 832 . 1 1 77 77 LEU HD22 H 1 0.75 0.03 . 1 . . . . . . . . 6594 1 833 . 1 1 77 77 LEU HD23 H 1 0.75 0.03 . 1 . . . . . . . . 6594 1 834 . 1 1 77 77 LEU CD1 C 13 23.10 0.10 . 1 . . . . . . . . 6594 1 835 . 1 1 77 77 LEU CD2 C 13 26.60 0.10 . 1 . . . . . . . . 6594 1 836 . 1 1 77 77 LEU C C 13 179.00 0.10 . 1 . . . . . . . . 6594 1 837 . 1 1 78 78 ARG N N 15 119.40 0.10 . 1 . . . . . . . . 6594 1 838 . 1 1 78 78 ARG H H 1 7.71 0.03 . 1 . . . . . . . . 6594 1 839 . 1 1 78 78 ARG CA C 13 57.50 0.10 . 1 . . . . . . . . 6594 1 840 . 1 1 78 78 ARG HA H 1 4.07 0.03 . 1 . . . . . . . . 6594 1 841 . 1 1 78 78 ARG CB C 13 29.90 0.10 . 1 . . . . . . . . 6594 1 842 . 1 1 78 78 ARG HB2 H 1 1.58 0.03 . 2 . . . . . . . . 6594 1 843 . 1 1 78 78 ARG HB3 H 1 1.52 0.03 . 2 . . . . . . . . 6594 1 844 . 1 1 78 78 ARG CG C 13 26.50 0.10 . 1 . . . . . . . . 6594 1 845 . 1 1 78 78 ARG HG2 H 1 1.35 0.03 . 2 . . . . . . . . 6594 1 846 . 1 1 78 78 ARG HG3 H 1 1.31 0.03 . 2 . . . . . . . . 6594 1 847 . 1 1 78 78 ARG CD C 13 43.30 0.10 . 1 . . . . . . . . 6594 1 848 . 1 1 78 78 ARG HD2 H 1 2.86 0.03 . 2 . . . . . . . . 6594 1 849 . 1 1 78 78 ARG HD3 H 1 2.75 0.03 . 2 . . . . . . . . 6594 1 850 . 1 1 78 78 ARG C C 13 177.40 0.10 . 1 . . . . . . . . 6594 1 851 . 1 1 79 79 SER N N 15 115.00 0.10 . 1 . . . . . . . . 6594 1 852 . 1 1 79 79 SER H H 1 7.82 0.03 . 1 . . . . . . . . 6594 1 853 . 1 1 79 79 SER CA C 13 59.50 0.10 . 1 . . . . . . . . 6594 1 854 . 1 1 79 79 SER HA H 1 4.37 0.03 . 1 . . . . . . . . 6594 1 855 . 1 1 79 79 SER CB C 13 63.70 0.10 . 1 . . . . . . . . 6594 1 856 . 1 1 79 79 SER HB2 H 1 4.39 0.03 . 1 . . . . . . . . 6594 1 857 . 1 1 79 79 SER HB3 H 1 4.39 0.03 . 1 . . . . . . . . 6594 1 858 . 1 1 79 79 SER C C 13 175.00 0.10 . 1 . . . . . . . . 6594 1 859 . 1 1 80 80 SER N N 15 117.00 0.10 . 1 . . . . . . . . 6594 1 860 . 1 1 80 80 SER H H 1 8.01 0.03 . 1 . . . . . . . . 6594 1 861 . 1 1 80 80 SER CA C 13 59.30 0.10 . 1 . . . . . . . . 6594 1 862 . 1 1 80 80 SER HA H 1 4.40 0.03 . 1 . . . . . . . . 6594 1 863 . 1 1 80 80 SER CB C 13 63.90 0.10 . 1 . . . . . . . . 6594 1 864 . 1 1 80 80 SER HB2 H 1 4.43 0.03 . 1 . . . . . . . . 6594 1 865 . 1 1 80 80 SER HB3 H 1 4.43 0.03 . 1 . . . . . . . . 6594 1 866 . 1 1 80 80 SER C C 13 174.40 0.10 . 1 . . . . . . . . 6594 1 867 . 1 1 81 81 ASN N N 15 120.50 0.10 . 1 . . . . . . . . 6594 1 868 . 1 1 81 81 ASN H H 1 8.25 0.03 . 1 . . . . . . . . 6594 1 869 . 1 1 81 81 ASN CA C 13 53.80 0.10 . 1 . . . . . . . . 6594 1 870 . 1 1 81 81 ASN HA H 1 4.69 0.03 . 1 . . . . . . . . 6594 1 871 . 1 1 81 81 ASN CB C 13 38.90 0.10 . 1 . . . . . . . . 6594 1 872 . 1 1 81 81 ASN HB2 H 1 2.83 0.03 . 2 . . . . . . . . 6594 1 873 . 1 1 81 81 ASN HB3 H 1 2.76 0.03 . 2 . . . . . . . . 6594 1 874 . 1 1 81 81 ASN ND2 N 15 112.90 0.10 . 1 . . . . . . . . 6594 1 875 . 1 1 81 81 ASN HD21 H 1 7.59 0.03 . 2 . . . . . . . . 6594 1 876 . 1 1 81 81 ASN HD22 H 1 6.93 0.03 . 2 . . . . . . . . 6594 1 877 . 1 1 81 81 ASN C C 13 175.20 0.10 . 1 . . . . . . . . 6594 1 878 . 1 1 82 82 MET N N 15 120.60 0.10 . 1 . . . . . . . . 6594 1 879 . 1 1 82 82 MET H H 1 8.21 0.03 . 1 . . . . . . . . 6594 1 880 . 1 1 82 82 MET CA C 13 55.80 0.10 . 1 . . . . . . . . 6594 1 881 . 1 1 82 82 MET HA H 1 4.43 0.03 . 1 . . . . . . . . 6594 1 882 . 1 1 82 82 MET CB C 13 32.80 0.10 . 1 . . . . . . . . 6594 1 883 . 1 1 82 82 MET HB2 H 1 2.11 0.03 . 1 . . . . . . . . 6594 1 884 . 1 1 82 82 MET HB3 H 1 1.99 0.03 . 1 . . . . . . . . 6594 1 885 . 1 1 82 82 MET CG C 13 32.80 0.10 . 1 . . . . . . . . 6594 1 886 . 1 1 82 82 MET HG2 H 1 2.59 0.03 . 2 . . . . . . . . 6594 1 887 . 1 1 82 82 MET HG3 H 1 2.52 0.03 . 2 . . . . . . . . 6594 1 888 . 1 1 82 82 MET C C 13 176.00 0.10 . 1 . . . . . . . . 6594 1 889 . 1 1 83 83 ALA N N 15 125.00 0.10 . 1 . . . . . . . . 6594 1 890 . 1 1 83 83 ALA H H 1 8.24 0.03 . 1 . . . . . . . . 6594 1 891 . 1 1 83 83 ALA CA C 13 53.00 0.10 . 1 . . . . . . . . 6594 1 892 . 1 1 83 83 ALA HA H 1 4.32 0.03 . 1 . . . . . . . . 6594 1 893 . 1 1 83 83 ALA HB1 H 1 1.40 0.03 . 1 . . . . . . . . 6594 1 894 . 1 1 83 83 ALA HB2 H 1 1.40 0.03 . 1 . . . . . . . . 6594 1 895 . 1 1 83 83 ALA HB3 H 1 1.40 0.03 . 1 . . . . . . . . 6594 1 896 . 1 1 83 83 ALA CB C 13 19.40 0.10 . 1 . . . . . . . . 6594 1 897 . 1 1 83 83 ALA C C 13 178.10 0.10 . 1 . . . . . . . . 6594 1 898 . 1 1 84 84 GLY N N 15 109.20 0.10 . 1 . . . . . . . . 6594 1 899 . 1 1 84 84 GLY H H 1 8.35 0.03 . 1 . . . . . . . . 6594 1 900 . 1 1 84 84 GLY CA C 13 45.40 0.10 . 1 . . . . . . . . 6594 1 901 . 1 1 84 84 GLY HA2 H 1 3.93 0.03 . 1 . . . . . . . . 6594 1 902 . 1 1 84 84 GLY HA3 H 1 3.93 0.03 . 1 . . . . . . . . 6594 1 stop_ save_