data_6555 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6555 _Entry.Title ; Solution structure of YBL071w-A from Saccharomyces cerevisiae ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2005-03-18 _Entry.Accession_date 2005-03-31 _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 J. Lukin . A. . 6555 2 V. Guido . . . 6555 3 C. Arrowsmith . H. . 6555 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6555 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 451 6555 '13C chemical shifts' 308 6555 '15N chemical shifts' 79 6555 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-07-01 . update BMRB 'update entry citation' 6555 2 . . 2006-04-06 . original author 'original release' 6555 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6555 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18021800 _Citation.Full_citation . _Citation.Title ; Biochemical and Structural Characterization of a Novel Family of Cystathionine beta-Synthase Domain Proteins Fused to a Zn Ribbon-Like Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 375 _Citation.Journal_issue 1 _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 301 _Citation.Page_last 315 _Citation.Year 2008 _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 Michael Proudfoot . . . 6555 1 2 Stephen Sanders . A. . 6555 1 3 Alex Singer . . . 6555 1 4 Rongguang Zhang . . . 6555 1 5 Greg Brown . . . 6555 1 6 Andrew Binkowski . . . 6555 1 7 Linda Xu . . . 6555 1 8 Jonathan Lukin . A. . 6555 1 9 Alexey Murzin . G. . 6555 1 10 Andrzej Joachimiak . . . 6555 1 11 Cheryl Arrowsmith . H. . 6555 1 12 Aled Edwards . M. . 6555 1 13 Alexei Savchenko . V. . 6555 1 14 Alexander Yakunin . F. . 6555 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Zinc finger' 6555 1 'Structural Genomics' 6555 1 PSI 6555 1 'Protein Structure Initiative' 6555 1 'Northeast Structural Genomics Consortium' 6555 1 NESG 6555 1 'Ontario Centre for Structural Proteomics' 6555 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_YBL071w-A _Assembly.Sf_category assembly _Assembly.Sf_framecode system_YBL071w-A _Assembly.Entry_ID 6555 _Assembly.ID 1 _Assembly.Name 'protein YBL071w-A' _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 6555 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 'protein YBL071w-A' 1 $YBL071w-A . . . native . . . . . 6555 1 2 'ZINC ION' 2 $ZN . . . native . . . . . 6555 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 coodination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 25 25 SG . . . . . . . . . . 6555 1 2 coodination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 27 27 SG . . . . . . . . . . 6555 1 3 coodination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 47 47 SG . . . . . . . . . . 6555 1 4 coodination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 50 50 SG . . . . . . . . . . 6555 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 1YWS . . . . . . 6555 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'protein YBL071w-A' system 6555 1 YBL071w-A abbreviation 6555 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YBL071w-A _Entity.Sf_category entity _Entity.Sf_framecode YBL071w-A _Entity.Entry_ID 6555 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name YBL071w-A _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 ; MSTYDEIEIEDMTFEPENQM FTYPCPCGDRFQIYLDDMFE GEKVAVCPSCSLMIDVVFDK EDLAEYYEEAGIHPPEPIAA AA ; _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 82 _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 . . REF NP_660100 . 'Zn-ribbon electron carrier protein, required with Dph1p, Dph2p, Jjj3p, and Dph5p for synthesis of diphthamide, a modified histidine residue on Eft1p or Eft2p; required, with Elongator complex, for modification of wobble nucleosides in tRNA; Kti11p [Saccharomyces cerevisiae]' . . . . . 100.00 82 100.00 100.00 3.14e-40 . . . . 6555 1 . . SWISS-PROT Q3E840 . 'Diphthamide biosynthesis protein 3 (Kluyveromyces lactis toxin-insensitive protein 11)' . . . . . 100.00 82 100.00 100.00 3.14e-40 . . . . 6555 1 . . GenBank EDN64549 . 'toxin-insensitive protein [Saccharomyces cerevisiae YJM789]' . . . . . 100.00 82 98.78 98.78 2.02e-39 . . . . 6555 1 . . GenBank EDV12157 . 'diphthamide biosynthesis protein 3 [Saccharomyces cerevisiae RM11-1a]' . . . . . 100.00 82 100.00 100.00 3.14e-40 . . . . 6555 1 . . PDB 1YOP . 'The Solution Structure Of Kti11p' . . . . . 100.00 83 98.78 100.00 8.47e-40 . . . . 6555 1 . . PDB 1YWS . 'Solution Structure Of Ybl071w-A From Saccharomyces Cerevisiae.' . . . . . 100.00 82 100.00 100.00 3.14e-40 . . . . 6555 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID YBL071w-A common 6555 1 YBL071w-A abbreviation 6555 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 . MET . 6555 1 2 . SER . 6555 1 3 . THR . 6555 1 4 . TYR . 6555 1 5 . ASP . 6555 1 6 . GLU . 6555 1 7 . ILE . 6555 1 8 . GLU . 6555 1 9 . ILE . 6555 1 10 . GLU . 6555 1 11 . ASP . 6555 1 12 . MET . 6555 1 13 . THR . 6555 1 14 . PHE . 6555 1 15 . GLU . 6555 1 16 . PRO . 6555 1 17 . GLU . 6555 1 18 . ASN . 6555 1 19 . GLN . 6555 1 20 . MET . 6555 1 21 . PHE . 6555 1 22 . THR . 6555 1 23 . TYR . 6555 1 24 . PRO . 6555 1 25 . CYS . 6555 1 26 . PRO . 6555 1 27 . CYS . 6555 1 28 . GLY . 6555 1 29 . ASP . 6555 1 30 . ARG . 6555 1 31 . PHE . 6555 1 32 . GLN . 6555 1 33 . ILE . 6555 1 34 . TYR . 6555 1 35 . LEU . 6555 1 36 . ASP . 6555 1 37 . ASP . 6555 1 38 . MET . 6555 1 39 . PHE . 6555 1 40 . GLU . 6555 1 41 . GLY . 6555 1 42 . GLU . 6555 1 43 . LYS . 6555 1 44 . VAL . 6555 1 45 . ALA . 6555 1 46 . VAL . 6555 1 47 . CYS . 6555 1 48 . PRO . 6555 1 49 . SER . 6555 1 50 . CYS . 6555 1 51 . SER . 6555 1 52 . LEU . 6555 1 53 . MET . 6555 1 54 . ILE . 6555 1 55 . ASP . 6555 1 56 . VAL . 6555 1 57 . VAL . 6555 1 58 . PHE . 6555 1 59 . ASP . 6555 1 60 . LYS . 6555 1 61 . GLU . 6555 1 62 . ASP . 6555 1 63 . LEU . 6555 1 64 . ALA . 6555 1 65 . GLU . 6555 1 66 . TYR . 6555 1 67 . TYR . 6555 1 68 . GLU . 6555 1 69 . GLU . 6555 1 70 . ALA . 6555 1 71 . GLY . 6555 1 72 . ILE . 6555 1 73 . HIS . 6555 1 74 . PRO . 6555 1 75 . PRO . 6555 1 76 . GLU . 6555 1 77 . PRO . 6555 1 78 . ILE . 6555 1 79 . ALA . 6555 1 80 . ALA . 6555 1 81 . ALA . 6555 1 82 . ALA . 6555 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 . MET 1 1 6555 1 . SER 2 2 6555 1 . THR 3 3 6555 1 . TYR 4 4 6555 1 . ASP 5 5 6555 1 . GLU 6 6 6555 1 . ILE 7 7 6555 1 . GLU 8 8 6555 1 . ILE 9 9 6555 1 . GLU 10 10 6555 1 . ASP 11 11 6555 1 . MET 12 12 6555 1 . THR 13 13 6555 1 . PHE 14 14 6555 1 . GLU 15 15 6555 1 . PRO 16 16 6555 1 . GLU 17 17 6555 1 . ASN 18 18 6555 1 . GLN 19 19 6555 1 . MET 20 20 6555 1 . PHE 21 21 6555 1 . THR 22 22 6555 1 . TYR 23 23 6555 1 . PRO 24 24 6555 1 . CYS 25 25 6555 1 . PRO 26 26 6555 1 . CYS 27 27 6555 1 . GLY 28 28 6555 1 . ASP 29 29 6555 1 . ARG 30 30 6555 1 . PHE 31 31 6555 1 . GLN 32 32 6555 1 . ILE 33 33 6555 1 . TYR 34 34 6555 1 . LEU 35 35 6555 1 . ASP 36 36 6555 1 . ASP 37 37 6555 1 . MET 38 38 6555 1 . PHE 39 39 6555 1 . GLU 40 40 6555 1 . GLY 41 41 6555 1 . GLU 42 42 6555 1 . LYS 43 43 6555 1 . VAL 44 44 6555 1 . ALA 45 45 6555 1 . VAL 46 46 6555 1 . CYS 47 47 6555 1 . PRO 48 48 6555 1 . SER 49 49 6555 1 . CYS 50 50 6555 1 . SER 51 51 6555 1 . LEU 52 52 6555 1 . MET 53 53 6555 1 . ILE 54 54 6555 1 . ASP 55 55 6555 1 . VAL 56 56 6555 1 . VAL 57 57 6555 1 . PHE 58 58 6555 1 . ASP 59 59 6555 1 . LYS 60 60 6555 1 . GLU 61 61 6555 1 . ASP 62 62 6555 1 . LEU 63 63 6555 1 . ALA 64 64 6555 1 . GLU 65 65 6555 1 . TYR 66 66 6555 1 . TYR 67 67 6555 1 . GLU 68 68 6555 1 . GLU 69 69 6555 1 . ALA 70 70 6555 1 . GLY 71 71 6555 1 . ILE 72 72 6555 1 . HIS 73 73 6555 1 . PRO 74 74 6555 1 . PRO 75 75 6555 1 . GLU 76 76 6555 1 . PRO 77 77 6555 1 . ILE 78 78 6555 1 . ALA 79 79 6555 1 . ALA 80 80 6555 1 . ALA 81 81 6555 1 . ALA 82 82 6555 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6555 _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 . 6555 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 6555 _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 $YBL071w-A . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 6555 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 6555 _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 $YBL071w-A . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6555 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 6555 _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 [Zn+2] SMILES ACDLabs 10.04 6555 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6555 ZN [Zn++] SMILES CACTVS 3.341 6555 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6555 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6555 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 6555 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6555 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 6555 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6555 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 . 6555 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6555 _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 YBL071w-A '[U-15N; U-13C]' . . 1 $YBL071w-A . . 1 . . mM . . . . 6555 1 2 NaCl . . . . . . . 450 . . mM . . . . 6555 1 3 benzamidine . . . . . . . 1 . . mM . . . . 6555 1 4 NaN3 . . . . . . . 0.01 . . % . . . . 6555 1 5 MOPS . . . . . . . 10 . . mM . . . . 6555 1 6 ZnSO4 . . . . . . . 0.01 . . mM . . . . 6555 1 7 D2O . . . . . . . 10 . . % . . . . 6555 1 8 H2O . . . . . . . 90 . . % . . . . 6555 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6555 _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 YBL071w-A '[U-15N; U-13C]' . . 1 $YBL071w-A . . 1 . . mM . . . . 6555 2 2 NaCl . . . . . . . 450 . . mM . . . . 6555 2 3 benzamidine . . . . . . . 1 . . mM . . . . 6555 2 4 NaN3 . . . . . . . 0.01 . . % . . . . 6555 2 5 MOPS . . . . . . . 10 . . mM . . . . 6555 2 6 ZnSO4 . . . . . . . 0.01 . . mM . . . . 6555 2 7 D2O . . . . . . . 99.9 . . % . . . . 6555 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6555 _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 6.5 . pH 6555 1 temperature 298 . K 6555 1 'ionic strength' 450 . mM 6555 1 pressure 1 . atm 6555 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6555 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6555 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6555 _Software.ID 2 _Software.Name CYANA _Software.Version 2.0 _Software.Details 'Guentert, P. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6555 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6555 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details 'Brunger, A. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6555 3 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 6555 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6555 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 6555 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 6555 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6555 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6555 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 6555 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6555 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 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 6555 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6555 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6555 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6555 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 6555 _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 . 6555 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET N N 15 120.770 0.300 . 1 . . . . . . . . 6555 1 2 . 1 1 1 1 MET H H 1 8.512 0.010 . 1 . . . . . . . . 6555 1 3 . 1 1 1 1 MET CA C 13 55.436 0.300 . 1 . . . . . . . . 6555 1 4 . 1 1 1 1 MET HA H 1 4.525 0.010 . 1 . . . . . . . . 6555 1 5 . 1 1 1 1 MET CB C 13 32.896 0.300 . 1 . . . . . . . . 6555 1 6 . 1 1 1 1 MET HB2 H 1 2.104 0.010 . 2 . . . . . . . . 6555 1 7 . 1 1 1 1 MET HB3 H 1 1.972 0.010 . 2 . . . . . . . . 6555 1 8 . 1 1 1 1 MET CG C 13 31.966 0.300 . 1 . . . . . . . . 6555 1 9 . 1 1 1 1 MET HG2 H 1 2.488 0.010 . 2 . . . . . . . . 6555 1 10 . 1 1 1 1 MET HG3 H 1 2.544 0.010 . 2 . . . . . . . . 6555 1 11 . 1 1 1 1 MET C C 13 176.010 0.300 . 1 . . . . . . . . 6555 1 12 . 1 1 2 2 SER N N 15 116.660 0.300 . 1 . . . . . . . . 6555 1 13 . 1 1 2 2 SER H H 1 8.326 0.010 . 1 . . . . . . . . 6555 1 14 . 1 1 2 2 SER CA C 13 58.167 0.300 . 1 . . . . . . . . 6555 1 15 . 1 1 2 2 SER HA H 1 4.531 0.010 . 1 . . . . . . . . 6555 1 16 . 1 1 2 2 SER CB C 13 63.717 0.300 . 1 . . . . . . . . 6555 1 17 . 1 1 2 2 SER HB2 H 1 3.863 0.010 . 2 . . . . . . . . 6555 1 18 . 1 1 2 2 SER HB3 H 1 3.787 0.010 . 2 . . . . . . . . 6555 1 19 . 1 1 2 2 SER C C 13 174.200 0.300 . 1 . . . . . . . . 6555 1 20 . 1 1 3 3 THR N N 15 115.240 0.300 . 1 . . . . . . . . 6555 1 21 . 1 1 3 3 THR H H 1 8.162 0.010 . 1 . . . . . . . . 6555 1 22 . 1 1 3 3 THR CA C 13 61.174 0.300 . 1 . . . . . . . . 6555 1 23 . 1 1 3 3 THR HA H 1 4.377 0.010 . 1 . . . . . . . . 6555 1 24 . 1 1 3 3 THR CB C 13 70.206 0.300 . 1 . . . . . . . . 6555 1 25 . 1 1 3 3 THR HB H 1 4.130 0.010 . 1 . . . . . . . . 6555 1 26 . 1 1 3 3 THR HG21 H 1 1.064 0.010 . 1 . . . . . . . . 6555 1 27 . 1 1 3 3 THR HG22 H 1 1.064 0.010 . 1 . . . . . . . . 6555 1 28 . 1 1 3 3 THR HG23 H 1 1.064 0.010 . 1 . . . . . . . . 6555 1 29 . 1 1 3 3 THR CG2 C 13 22.293 0.300 . 1 . . . . . . . . 6555 1 30 . 1 1 3 3 THR C C 13 174.520 0.300 . 1 . . . . . . . . 6555 1 31 . 1 1 4 4 TYR N N 15 124.040 0.300 . 1 . . . . . . . . 6555 1 32 . 1 1 4 4 TYR H H 1 9.272 0.010 . 1 . . . . . . . . 6555 1 33 . 1 1 4 4 TYR CA C 13 59.320 0.300 . 1 . . . . . . . . 6555 1 34 . 1 1 4 4 TYR HA H 1 4.431 0.010 . 1 . . . . . . . . 6555 1 35 . 1 1 4 4 TYR CB C 13 39.522 0.300 . 1 . . . . . . . . 6555 1 36 . 1 1 4 4 TYR HB2 H 1 2.931 0.010 . 2 . . . . . . . . 6555 1 37 . 1 1 4 4 TYR HB3 H 1 3.287 0.010 . 2 . . . . . . . . 6555 1 38 . 1 1 4 4 TYR C C 13 174.780 0.300 . 1 . . . . . . . . 6555 1 39 . 1 1 5 5 ASP N N 15 114.390 0.300 . 1 . . . . . . . . 6555 1 40 . 1 1 5 5 ASP H H 1 7.597 0.010 . 1 . . . . . . . . 6555 1 41 . 1 1 5 5 ASP CA C 13 52.357 0.300 . 1 . . . . . . . . 6555 1 42 . 1 1 5 5 ASP HA H 1 4.440 0.010 . 1 . . . . . . . . 6555 1 43 . 1 1 5 5 ASP CB C 13 43.276 0.300 . 1 . . . . . . . . 6555 1 44 . 1 1 5 5 ASP HB2 H 1 2.135 0.010 . 2 . . . . . . . . 6555 1 45 . 1 1 5 5 ASP HB3 H 1 2.352 0.010 . 2 . . . . . . . . 6555 1 46 . 1 1 5 5 ASP C C 13 173.320 0.300 . 1 . . . . . . . . 6555 1 47 . 1 1 6 6 GLU N N 15 120.350 0.300 . 1 . . . . . . . . 6555 1 48 . 1 1 6 6 GLU H H 1 8.956 0.010 . 1 . . . . . . . . 6555 1 49 . 1 1 6 6 GLU CA C 13 54.526 0.300 . 1 . . . . . . . . 6555 1 50 . 1 1 6 6 GLU HA H 1 5.022 0.010 . 1 . . . . . . . . 6555 1 51 . 1 1 6 6 GLU CB C 13 32.150 0.300 . 1 . . . . . . . . 6555 1 52 . 1 1 6 6 GLU HB2 H 1 1.789 0.010 . 2 . . . . . . . . 6555 1 53 . 1 1 6 6 GLU CG C 13 36.593 0.300 . 1 . . . . . . . . 6555 1 54 . 1 1 6 6 GLU HG2 H 1 1.914 0.010 . 2 . . . . . . . . 6555 1 55 . 1 1 6 6 GLU C C 13 174.000 0.300 . 1 . . . . . . . . 6555 1 56 . 1 1 7 7 ILE N N 15 125.750 0.300 . 1 . . . . . . . . 6555 1 57 . 1 1 7 7 ILE H H 1 8.875 0.010 . 1 . . . . . . . . 6555 1 58 . 1 1 7 7 ILE CA C 13 57.119 0.300 . 1 . . . . . . . . 6555 1 59 . 1 1 7 7 ILE HA H 1 4.302 0.010 . 1 . . . . . . . . 6555 1 60 . 1 1 7 7 ILE CB C 13 39.412 0.300 . 1 . . . . . . . . 6555 1 61 . 1 1 7 7 ILE HB H 1 1.492 0.010 . 1 . . . . . . . . 6555 1 62 . 1 1 7 7 ILE HG21 H 1 0.361 0.010 . 1 . . . . . . . . 6555 1 63 . 1 1 7 7 ILE HG22 H 1 0.361 0.010 . 1 . . . . . . . . 6555 1 64 . 1 1 7 7 ILE HG23 H 1 0.361 0.010 . 1 . . . . . . . . 6555 1 65 . 1 1 7 7 ILE CG2 C 13 17.171 0.300 . 1 . . . . . . . . 6555 1 66 . 1 1 7 7 ILE HD11 H 1 0.176 0.010 . 1 . . . . . . . . 6555 1 67 . 1 1 7 7 ILE HD12 H 1 0.176 0.010 . 1 . . . . . . . . 6555 1 68 . 1 1 7 7 ILE HD13 H 1 0.176 0.010 . 1 . . . . . . . . 6555 1 69 . 1 1 7 7 ILE CD1 C 13 10.578 0.300 . 1 . . . . . . . . 6555 1 70 . 1 1 7 7 ILE C C 13 175.370 0.300 . 1 . . . . . . . . 6555 1 71 . 1 1 8 8 GLU N N 15 125.390 0.300 . 1 . . . . . . . . 6555 1 72 . 1 1 8 8 GLU H H 1 8.870 0.010 . 1 . . . . . . . . 6555 1 73 . 1 1 8 8 GLU CA C 13 56.604 0.300 . 1 . . . . . . . . 6555 1 74 . 1 1 8 8 GLU HA H 1 4.390 0.010 . 1 . . . . . . . . 6555 1 75 . 1 1 8 8 GLU CB C 13 29.773 0.300 . 1 . . . . . . . . 6555 1 76 . 1 1 8 8 GLU HB2 H 1 1.897 0.010 . 2 . . . . . . . . 6555 1 77 . 1 1 8 8 GLU HB3 H 1 2.343 0.010 . 2 . . . . . . . . 6555 1 78 . 1 1 8 8 GLU CG C 13 36.128 0.300 . 1 . . . . . . . . 6555 1 79 . 1 1 8 8 GLU HG2 H 1 2.708 0.010 . 2 . . . . . . . . 6555 1 80 . 1 1 8 8 GLU HG3 H 1 2.216 0.010 . 2 . . . . . . . . 6555 1 81 . 1 1 8 8 GLU C C 13 179.090 0.300 . 1 . . . . . . . . 6555 1 82 . 1 1 9 9 ILE N N 15 122.040 0.300 . 1 . . . . . . . . 6555 1 83 . 1 1 9 9 ILE H H 1 8.015 0.010 . 1 . . . . . . . . 6555 1 84 . 1 1 9 9 ILE CA C 13 65.248 0.300 . 1 . . . . . . . . 6555 1 85 . 1 1 9 9 ILE HA H 1 3.455 0.010 . 1 . . . . . . . . 6555 1 86 . 1 1 9 9 ILE CB C 13 38.514 0.300 . 1 . . . . . . . . 6555 1 87 . 1 1 9 9 ILE HB H 1 1.449 0.010 . 1 . . . . . . . . 6555 1 88 . 1 1 9 9 ILE HG21 H 1 1.002 0.010 . 1 . . . . . . . . 6555 1 89 . 1 1 9 9 ILE HG22 H 1 1.002 0.010 . 1 . . . . . . . . 6555 1 90 . 1 1 9 9 ILE HG23 H 1 1.002 0.010 . 1 . . . . . . . . 6555 1 91 . 1 1 9 9 ILE CG2 C 13 15.936 0.300 . 1 . . . . . . . . 6555 1 92 . 1 1 9 9 ILE CG1 C 13 28.336 0.300 . 1 . . . . . . . . 6555 1 93 . 1 1 9 9 ILE HG12 H 1 0.625 0.010 . 2 . . . . . . . . 6555 1 94 . 1 1 9 9 ILE HG13 H 1 0.405 0.010 . 2 . . . . . . . . 6555 1 95 . 1 1 9 9 ILE HD11 H 1 -0.142 0.010 . 1 . . . . . . . . 6555 1 96 . 1 1 9 9 ILE HD12 H 1 -0.142 0.010 . 1 . . . . . . . . 6555 1 97 . 1 1 9 9 ILE HD13 H 1 -0.142 0.010 . 1 . . . . . . . . 6555 1 98 . 1 1 9 9 ILE CD1 C 13 14.689 0.300 . 1 . . . . . . . . 6555 1 99 . 1 1 9 9 ILE C C 13 176.300 0.300 . 1 . . . . . . . . 6555 1 100 . 1 1 10 10 GLU N N 15 119.670 0.300 . 1 . . . . . . . . 6555 1 101 . 1 1 10 10 GLU H H 1 8.592 0.010 . 1 . . . . . . . . 6555 1 102 . 1 1 10 10 GLU CA C 13 59.205 0.300 . 1 . . . . . . . . 6555 1 103 . 1 1 10 10 GLU HA H 1 4.177 0.010 . 1 . . . . . . . . 6555 1 104 . 1 1 10 10 GLU CB C 13 28.982 0.300 . 1 . . . . . . . . 6555 1 105 . 1 1 10 10 GLU HB2 H 1 2.081 0.010 . 2 . . . . . . . . 6555 1 106 . 1 1 10 10 GLU CG C 13 36.087 0.300 . 1 . . . . . . . . 6555 1 107 . 1 1 10 10 GLU HG2 H 1 2.267 0.010 . 2 . . . . . . . . 6555 1 108 . 1 1 10 10 GLU HG3 H 1 2.352 0.010 . 2 . . . . . . . . 6555 1 109 . 1 1 10 10 GLU C C 13 176.650 0.300 . 1 . . . . . . . . 6555 1 110 . 1 1 11 11 ASP N N 15 117.040 0.300 . 1 . . . . . . . . 6555 1 111 . 1 1 11 11 ASP H H 1 7.968 0.010 . 1 . . . . . . . . 6555 1 112 . 1 1 11 11 ASP CA C 13 55.030 0.300 . 1 . . . . . . . . 6555 1 113 . 1 1 11 11 ASP HA H 1 4.902 0.010 . 1 . . . . . . . . 6555 1 114 . 1 1 11 11 ASP CB C 13 41.752 0.300 . 1 . . . . . . . . 6555 1 115 . 1 1 11 11 ASP HB2 H 1 2.788 0.010 . 2 . . . . . . . . 6555 1 116 . 1 1 11 11 ASP HB3 H 1 2.978 0.010 . 2 . . . . . . . . 6555 1 117 . 1 1 12 12 MET N N 15 118.350 0.300 . 1 . . . . . . . . 6555 1 118 . 1 1 12 12 MET H H 1 7.645 0.010 . 1 . . . . . . . . 6555 1 119 . 1 1 12 12 MET CA C 13 55.007 0.300 . 1 . . . . . . . . 6555 1 120 . 1 1 12 12 MET HA H 1 4.901 0.010 . 1 . . . . . . . . 6555 1 121 . 1 1 12 12 MET CB C 13 33.665 0.300 . 1 . . . . . . . . 6555 1 122 . 1 1 12 12 MET HB2 H 1 2.269 0.010 . 2 . . . . . . . . 6555 1 123 . 1 1 12 12 MET HE1 H 1 1.507 0.010 . 1 . . . . . . . . 6555 1 124 . 1 1 12 12 MET HE2 H 1 1.507 0.010 . 1 . . . . . . . . 6555 1 125 . 1 1 12 12 MET HE3 H 1 1.507 0.010 . 1 . . . . . . . . 6555 1 126 . 1 1 12 12 MET CE C 13 16.159 0.300 . 1 . . . . . . . . 6555 1 127 . 1 1 12 12 MET C C 13 176.050 0.300 . 1 . . . . . . . . 6555 1 128 . 1 1 13 13 THR N N 15 118.660 0.300 . 1 . . . . . . . . 6555 1 129 . 1 1 13 13 THR H H 1 9.496 0.010 . 1 . . . . . . . . 6555 1 130 . 1 1 13 13 THR CA C 13 62.566 0.300 . 1 . . . . . . . . 6555 1 131 . 1 1 13 13 THR HA H 1 4.582 0.010 . 1 . . . . . . . . 6555 1 132 . 1 1 13 13 THR CB C 13 70.055 0.300 . 1 . . . . . . . . 6555 1 133 . 1 1 13 13 THR HB H 1 4.129 0.010 . 1 . . . . . . . . 6555 1 134 . 1 1 13 13 THR HG21 H 1 1.157 0.010 . 1 . . . . . . . . 6555 1 135 . 1 1 13 13 THR HG22 H 1 1.157 0.010 . 1 . . . . . . . . 6555 1 136 . 1 1 13 13 THR HG23 H 1 1.157 0.010 . 1 . . . . . . . . 6555 1 137 . 1 1 13 13 THR CG2 C 13 21.420 0.300 . 1 . . . . . . . . 6555 1 138 . 1 1 13 13 THR C C 13 173.790 0.300 . 1 . . . . . . . . 6555 1 139 . 1 1 14 14 PHE N N 15 128.710 0.300 . 1 . . . . . . . . 6555 1 140 . 1 1 14 14 PHE H H 1 9.302 0.010 . 1 . . . . . . . . 6555 1 141 . 1 1 14 14 PHE CA C 13 55.782 0.300 . 1 . . . . . . . . 6555 1 142 . 1 1 14 14 PHE HA H 1 4.573 0.010 . 1 . . . . . . . . 6555 1 143 . 1 1 14 14 PHE CB C 13 39.824 0.300 . 1 . . . . . . . . 6555 1 144 . 1 1 14 14 PHE HB2 H 1 2.771 0.010 . 2 . . . . . . . . 6555 1 145 . 1 1 14 14 PHE HB3 H 1 2.935 0.010 . 2 . . . . . . . . 6555 1 146 . 1 1 14 14 PHE C C 13 174.400 0.300 . 1 . . . . . . . . 6555 1 147 . 1 1 15 15 GLU N N 15 129.570 0.300 . 1 . . . . . . . . 6555 1 148 . 1 1 15 15 GLU H H 1 8.458 0.010 . 1 . . . . . . . . 6555 1 149 . 1 1 15 15 GLU CA C 13 52.100 0.300 . 1 . . . . . . . . 6555 1 150 . 1 1 15 15 GLU HA H 1 4.642 0.010 . 1 . . . . . . . . 6555 1 151 . 1 1 15 15 GLU CB C 13 29.273 0.300 . 1 . . . . . . . . 6555 1 152 . 1 1 15 15 GLU HB2 H 1 1.865 0.010 . 2 . . . . . . . . 6555 1 153 . 1 1 15 15 GLU HB3 H 1 1.561 0.010 . 2 . . . . . . . . 6555 1 154 . 1 1 15 15 GLU C C 13 174.290 0.300 . 1 . . . . . . . . 6555 1 155 . 1 1 16 16 PRO CD C 13 51.025 0.300 . 1 . . . . . . . . 6555 1 156 . 1 1 16 16 PRO CA C 13 65.082 0.300 . 1 . . . . . . . . 6555 1 157 . 1 1 16 16 PRO HA H 1 3.344 0.010 . 1 . . . . . . . . 6555 1 158 . 1 1 16 16 PRO CB C 13 31.975 0.300 . 1 . . . . . . . . 6555 1 159 . 1 1 16 16 PRO HB2 H 1 1.987 0.010 . 2 . . . . . . . . 6555 1 160 . 1 1 16 16 PRO CG C 13 26.784 0.300 . 1 . . . . . . . . 6555 1 161 . 1 1 16 16 PRO HG2 H 1 1.987 0.010 . 2 . . . . . . . . 6555 1 162 . 1 1 16 16 PRO HD2 H 1 3.404 0.010 . 2 . . . . . . . . 6555 1 163 . 1 1 16 16 PRO HD3 H 1 3.823 0.010 . 2 . . . . . . . . 6555 1 164 . 1 1 16 16 PRO C C 13 178.400 0.300 . 1 . . . . . . . . 6555 1 165 . 1 1 17 17 GLU N N 15 117.980 0.300 . 1 . . . . . . . . 6555 1 166 . 1 1 17 17 GLU H H 1 9.203 0.010 . 1 . . . . . . . . 6555 1 167 . 1 1 17 17 GLU CA C 13 59.263 0.300 . 1 . . . . . . . . 6555 1 168 . 1 1 17 17 GLU HA H 1 4.016 0.010 . 1 . . . . . . . . 6555 1 169 . 1 1 17 17 GLU CB C 13 28.658 0.300 . 1 . . . . . . . . 6555 1 170 . 1 1 17 17 GLU HB2 H 1 1.929 0.010 . 2 . . . . . . . . 6555 1 171 . 1 1 17 17 GLU CG C 13 36.048 0.300 . 1 . . . . . . . . 6555 1 172 . 1 1 17 17 GLU HG2 H 1 2.244 0.010 . 2 . . . . . . . . 6555 1 173 . 1 1 17 17 GLU HG3 H 1 2.174 0.010 . 2 . . . . . . . . 6555 1 174 . 1 1 17 17 GLU C C 13 176.750 0.300 . 1 . . . . . . . . 6555 1 175 . 1 1 18 18 ASN N N 15 113.100 0.300 . 1 . . . . . . . . 6555 1 176 . 1 1 18 18 ASN H H 1 7.202 0.010 . 1 . . . . . . . . 6555 1 177 . 1 1 18 18 ASN CA C 13 52.180 0.300 . 1 . . . . . . . . 6555 1 178 . 1 1 18 18 ASN HA H 1 4.895 0.010 . 1 . . . . . . . . 6555 1 179 . 1 1 18 18 ASN CB C 13 39.789 0.300 . 1 . . . . . . . . 6555 1 180 . 1 1 18 18 ASN HB2 H 1 2.490 0.010 . 2 . . . . . . . . 6555 1 181 . 1 1 18 18 ASN HB3 H 1 2.937 0.010 . 2 . . . . . . . . 6555 1 182 . 1 1 18 18 ASN ND2 N 15 113.730 0.300 . 1 . . . . . . . . 6555 1 183 . 1 1 18 18 ASN HD21 H 1 6.790 0.010 . 2 . . . . . . . . 6555 1 184 . 1 1 18 18 ASN C C 13 173.910 0.300 . 1 . . . . . . . . 6555 1 185 . 1 1 19 19 GLN N N 15 115.790 0.300 . 1 . . . . . . . . 6555 1 186 . 1 1 19 19 GLN H H 1 7.741 0.010 . 1 . . . . . . . . 6555 1 187 . 1 1 19 19 GLN CA C 13 57.373 0.300 . 1 . . . . . . . . 6555 1 188 . 1 1 19 19 GLN HA H 1 3.309 0.010 . 1 . . . . . . . . 6555 1 189 . 1 1 19 19 GLN CB C 13 26.240 0.300 . 1 . . . . . . . . 6555 1 190 . 1 1 19 19 GLN HB2 H 1 2.100 0.010 . 2 . . . . . . . . 6555 1 191 . 1 1 19 19 GLN HB3 H 1 2.515 0.010 . 2 . . . . . . . . 6555 1 192 . 1 1 19 19 GLN CG C 13 34.037 0.300 . 1 . . . . . . . . 6555 1 193 . 1 1 19 19 GLN HG2 H 1 2.210 0.010 . 2 . . . . . . . . 6555 1 194 . 1 1 19 19 GLN NE2 N 15 111.840 0.300 . 1 . . . . . . . . 6555 1 195 . 1 1 19 19 GLN HE21 H 1 7.503 0.010 . 2 . . . . . . . . 6555 1 196 . 1 1 19 19 GLN HE22 H 1 6.715 0.010 . 2 . . . . . . . . 6555 1 197 . 1 1 19 19 GLN C C 13 173.100 0.300 . 1 . . . . . . . . 6555 1 198 . 1 1 20 20 MET N N 15 116.450 0.300 . 1 . . . . . . . . 6555 1 199 . 1 1 20 20 MET H H 1 7.049 0.010 . 1 . . . . . . . . 6555 1 200 . 1 1 20 20 MET CA C 13 53.984 0.300 . 1 . . . . . . . . 6555 1 201 . 1 1 20 20 MET HA H 1 4.937 0.010 . 1 . . . . . . . . 6555 1 202 . 1 1 20 20 MET CB C 13 37.896 0.300 . 1 . . . . . . . . 6555 1 203 . 1 1 20 20 MET HB2 H 1 1.547 0.010 . 2 . . . . . . . . 6555 1 204 . 1 1 20 20 MET CG C 13 30.454 0.300 . 1 . . . . . . . . 6555 1 205 . 1 1 20 20 MET HG2 H 1 1.977 0.010 . 2 . . . . . . . . 6555 1 206 . 1 1 20 20 MET HG3 H 1 1.555 0.010 . 2 . . . . . . . . 6555 1 207 . 1 1 20 20 MET HE1 H 1 1.682 0.010 . 1 . . . . . . . . 6555 1 208 . 1 1 20 20 MET HE2 H 1 1.682 0.010 . 1 . . . . . . . . 6555 1 209 . 1 1 20 20 MET HE3 H 1 1.682 0.010 . 1 . . . . . . . . 6555 1 210 . 1 1 20 20 MET CE C 13 16.551 0.300 . 1 . . . . . . . . 6555 1 211 . 1 1 20 20 MET C C 13 172.700 0.300 . 1 . . . . . . . . 6555 1 212 . 1 1 21 21 PHE N N 15 121.710 0.300 . 1 . . . . . . . . 6555 1 213 . 1 1 21 21 PHE H H 1 9.346 0.010 . 1 . . . . . . . . 6555 1 214 . 1 1 21 21 PHE CA C 13 56.068 0.300 . 1 . . . . . . . . 6555 1 215 . 1 1 21 21 PHE HA H 1 5.642 0.010 . 1 . . . . . . . . 6555 1 216 . 1 1 21 21 PHE CB C 13 41.770 0.300 . 1 . . . . . . . . 6555 1 217 . 1 1 21 21 PHE HB2 H 1 2.691 0.010 . 2 . . . . . . . . 6555 1 218 . 1 1 21 21 PHE HB3 H 1 2.740 0.010 . 2 . . . . . . . . 6555 1 219 . 1 1 21 21 PHE C C 13 176.380 0.300 . 1 . . . . . . . . 6555 1 220 . 1 1 22 22 THR N N 15 109.100 0.300 . 1 . . . . . . . . 6555 1 221 . 1 1 22 22 THR H H 1 9.310 0.010 . 1 . . . . . . . . 6555 1 222 . 1 1 22 22 THR CA C 13 59.042 0.300 . 1 . . . . . . . . 6555 1 223 . 1 1 22 22 THR HA H 1 5.920 0.010 . 1 . . . . . . . . 6555 1 224 . 1 1 22 22 THR CB C 13 73.547 0.300 . 1 . . . . . . . . 6555 1 225 . 1 1 22 22 THR HB H 1 4.200 0.010 . 1 . . . . . . . . 6555 1 226 . 1 1 22 22 THR HG21 H 1 1.091 0.010 . 1 . . . . . . . . 6555 1 227 . 1 1 22 22 THR HG22 H 1 1.091 0.010 . 1 . . . . . . . . 6555 1 228 . 1 1 22 22 THR HG23 H 1 1.091 0.010 . 1 . . . . . . . . 6555 1 229 . 1 1 22 22 THR CG2 C 13 21.604 0.300 . 1 . . . . . . . . 6555 1 230 . 1 1 22 22 THR C C 13 173.810 0.300 . 1 . . . . . . . . 6555 1 231 . 1 1 23 23 TYR N N 15 121.210 0.300 . 1 . . . . . . . . 6555 1 232 . 1 1 23 23 TYR H H 1 8.059 0.010 . 1 . . . . . . . . 6555 1 233 . 1 1 23 23 TYR CA C 13 56.746 0.300 . 1 . . . . . . . . 6555 1 234 . 1 1 23 23 TYR HA H 1 5.082 0.010 . 1 . . . . . . . . 6555 1 235 . 1 1 23 23 TYR CB C 13 43.460 0.300 . 1 . . . . . . . . 6555 1 236 . 1 1 23 23 TYR HB2 H 1 2.689 0.010 . 2 . . . . . . . . 6555 1 237 . 1 1 23 23 TYR HB3 H 1 3.326 0.010 . 2 . . . . . . . . 6555 1 238 . 1 1 23 23 TYR C C 13 172.300 0.300 . 1 . . . . . . . . 6555 1 239 . 1 1 24 24 PRO CD C 13 50.451 0.300 . 1 . . . . . . . . 6555 1 240 . 1 1 24 24 PRO CA C 13 64.843 0.300 . 1 . . . . . . . . 6555 1 241 . 1 1 24 24 PRO HA H 1 4.132 0.010 . 1 . . . . . . . . 6555 1 242 . 1 1 24 24 PRO CB C 13 31.977 0.300 . 1 . . . . . . . . 6555 1 243 . 1 1 24 24 PRO HB2 H 1 1.634 0.010 . 2 . . . . . . . . 6555 1 244 . 1 1 24 24 PRO HB3 H 1 2.128 0.010 . 2 . . . . . . . . 6555 1 245 . 1 1 24 24 PRO CG C 13 27.517 0.300 . 1 . . . . . . . . 6555 1 246 . 1 1 24 24 PRO HG2 H 1 1.636 0.010 . 2 . . . . . . . . 6555 1 247 . 1 1 24 24 PRO HD2 H 1 3.322 0.010 . 2 . . . . . . . . 6555 1 248 . 1 1 24 24 PRO HD3 H 1 1.993 0.010 . 2 . . . . . . . . 6555 1 249 . 1 1 24 24 PRO C C 13 174.340 0.300 . 1 . . . . . . . . 6555 1 250 . 1 1 25 25 CYS N N 15 126.160 0.300 . 1 . . . . . . . . 6555 1 251 . 1 1 25 25 CYS H H 1 8.245 0.010 . 1 . . . . . . . . 6555 1 252 . 1 1 25 25 CYS CA C 13 55.077 0.300 . 1 . . . . . . . . 6555 1 253 . 1 1 25 25 CYS HA H 1 4.781 0.010 . 1 . . . . . . . . 6555 1 254 . 1 1 25 25 CYS CB C 13 30.120 0.300 . 1 . . . . . . . . 6555 1 255 . 1 1 26 26 PRO CD C 13 52.262 0.300 . 1 . . . . . . . . 6555 1 256 . 1 1 26 26 PRO CA C 13 64.601 0.300 . 1 . . . . . . . . 6555 1 257 . 1 1 26 26 PRO HA H 1 4.286 0.010 . 1 . . . . . . . . 6555 1 258 . 1 1 26 26 PRO CB C 13 32.338 0.300 . 1 . . . . . . . . 6555 1 259 . 1 1 26 26 PRO HB2 H 1 1.869 0.010 . 2 . . . . . . . . 6555 1 260 . 1 1 26 26 PRO HB3 H 1 2.272 0.010 . 2 . . . . . . . . 6555 1 261 . 1 1 26 26 PRO CG C 13 26.662 0.300 . 1 . . . . . . . . 6555 1 262 . 1 1 26 26 PRO HG2 H 1 1.637 0.010 . 2 . . . . . . . . 6555 1 263 . 1 1 26 26 PRO HD2 H 1 3.379 0.010 . 2 . . . . . . . . 6555 1 264 . 1 1 26 26 PRO C C 13 178.040 0.300 . 1 . . . . . . . . 6555 1 265 . 1 1 27 27 CYS N N 15 124.020 0.300 . 1 . . . . . . . . 6555 1 266 . 1 1 27 27 CYS H H 1 9.730 0.010 . 1 . . . . . . . . 6555 1 267 . 1 1 27 27 CYS CA C 13 60.280 0.300 . 1 . . . . . . . . 6555 1 268 . 1 1 27 27 CYS HA H 1 4.435 0.010 . 1 . . . . . . . . 6555 1 269 . 1 1 27 27 CYS CB C 13 29.140 0.300 . 1 . . . . . . . . 6555 1 270 . 1 1 27 27 CYS HB2 H 1 2.767 0.010 . 2 . . . . . . . . 6555 1 271 . 1 1 27 27 CYS HB3 H 1 3.147 0.010 . 2 . . . . . . . . 6555 1 272 . 1 1 27 27 CYS C C 13 176.890 0.300 . 1 . . . . . . . . 6555 1 273 . 1 1 28 28 GLY N N 15 111.500 0.300 . 1 . . . . . . . . 6555 1 274 . 1 1 28 28 GLY H H 1 8.120 0.010 . 1 . . . . . . . . 6555 1 275 . 1 1 28 28 GLY CA C 13 44.555 0.300 . 1 . . . . . . . . 6555 1 276 . 1 1 28 28 GLY HA2 H 1 4.622 0.010 . 2 . . . . . . . . 6555 1 277 . 1 1 28 28 GLY HA3 H 1 3.605 0.010 . 2 . . . . . . . . 6555 1 278 . 1 1 28 28 GLY C C 13 174.050 0.300 . 1 . . . . . . . . 6555 1 279 . 1 1 29 29 ASP N N 15 128.140 0.300 . 1 . . . . . . . . 6555 1 280 . 1 1 29 29 ASP H H 1 8.734 0.010 . 1 . . . . . . . . 6555 1 281 . 1 1 29 29 ASP CA C 13 52.341 0.300 . 1 . . . . . . . . 6555 1 282 . 1 1 29 29 ASP HA H 1 4.833 0.010 . 1 . . . . . . . . 6555 1 283 . 1 1 29 29 ASP CB C 13 41.387 0.300 . 1 . . . . . . . . 6555 1 284 . 1 1 29 29 ASP HB2 H 1 3.479 0.010 . 2 . . . . . . . . 6555 1 285 . 1 1 29 29 ASP HB3 H 1 2.242 0.010 . 2 . . . . . . . . 6555 1 286 . 1 1 29 29 ASP C C 13 174.160 0.300 . 1 . . . . . . . . 6555 1 287 . 1 1 30 30 ARG N N 15 121.290 0.300 . 1 . . . . . . . . 6555 1 288 . 1 1 30 30 ARG H H 1 8.829 0.010 . 1 . . . . . . . . 6555 1 289 . 1 1 30 30 ARG CA C 13 55.302 0.300 . 1 . . . . . . . . 6555 1 290 . 1 1 30 30 ARG HA H 1 4.834 0.010 . 1 . . . . . . . . 6555 1 291 . 1 1 30 30 ARG CB C 13 32.903 0.300 . 1 . . . . . . . . 6555 1 292 . 1 1 30 30 ARG HB2 H 1 1.622 0.010 . 2 . . . . . . . . 6555 1 293 . 1 1 30 30 ARG HB3 H 1 1.736 0.010 . 2 . . . . . . . . 6555 1 294 . 1 1 30 30 ARG CG C 13 26.870 0.300 . 1 . . . . . . . . 6555 1 295 . 1 1 30 30 ARG HG2 H 1 1.512 0.010 . 2 . . . . . . . . 6555 1 296 . 1 1 30 30 ARG CD C 13 43.424 0.300 . 1 . . . . . . . . 6555 1 297 . 1 1 30 30 ARG HD2 H 1 3.077 0.010 . 2 . . . . . . . . 6555 1 298 . 1 1 30 30 ARG NE N 15 83.820 0.300 . 1 . . . . . . . . 6555 1 299 . 1 1 30 30 ARG HE H 1 7.310 0.010 . 1 . . . . . . . . 6555 1 300 . 1 1 30 30 ARG C C 13 175.360 0.300 . 1 . . . . . . . . 6555 1 301 . 1 1 31 31 PHE N N 15 119.950 0.300 . 1 . . . . . . . . 6555 1 302 . 1 1 31 31 PHE H H 1 8.794 0.010 . 1 . . . . . . . . 6555 1 303 . 1 1 31 31 PHE CA C 13 58.995 0.300 . 1 . . . . . . . . 6555 1 304 . 1 1 31 31 PHE HA H 1 3.961 0.010 . 1 . . . . . . . . 6555 1 305 . 1 1 31 31 PHE CB C 13 40.456 0.300 . 1 . . . . . . . . 6555 1 306 . 1 1 31 31 PHE HB3 H 1 2.685 0.010 . 2 . . . . . . . . 6555 1 307 . 1 1 31 31 PHE C C 13 176.330 0.300 . 1 . . . . . . . . 6555 1 308 . 1 1 32 32 GLN N N 15 116.050 0.300 . 1 . . . . . . . . 6555 1 309 . 1 1 32 32 GLN H H 1 7.934 0.010 . 1 . . . . . . . . 6555 1 310 . 1 1 32 32 GLN CA C 13 54.563 0.300 . 1 . . . . . . . . 6555 1 311 . 1 1 32 32 GLN HA H 1 5.491 0.010 . 1 . . . . . . . . 6555 1 312 . 1 1 32 32 GLN CB C 13 33.307 0.300 . 1 . . . . . . . . 6555 1 313 . 1 1 32 32 GLN HB2 H 1 1.977 0.010 . 2 . . . . . . . . 6555 1 314 . 1 1 32 32 GLN HB3 H 1 2.500 0.010 . 2 . . . . . . . . 6555 1 315 . 1 1 32 32 GLN NE2 N 15 111.220 0.300 . 1 . . . . . . . . 6555 1 316 . 1 1 32 32 GLN HE21 H 1 7.402 0.010 . 2 . . . . . . . . 6555 1 317 . 1 1 32 32 GLN HE22 H 1 6.974 0.010 . 2 . . . . . . . . 6555 1 318 . 1 1 32 32 GLN C C 13 175.250 0.300 . 1 . . . . . . . . 6555 1 319 . 1 1 33 33 ILE N N 15 121.260 0.300 . 1 . . . . . . . . 6555 1 320 . 1 1 33 33 ILE H H 1 8.491 0.010 . 1 . . . . . . . . 6555 1 321 . 1 1 33 33 ILE CA C 13 60.612 0.300 . 1 . . . . . . . . 6555 1 322 . 1 1 33 33 ILE HA H 1 4.627 0.010 . 1 . . . . . . . . 6555 1 323 . 1 1 33 33 ILE CB C 13 41.113 0.300 . 1 . . . . . . . . 6555 1 324 . 1 1 33 33 ILE HB H 1 1.744 0.010 . 1 . . . . . . . . 6555 1 325 . 1 1 33 33 ILE HG21 H 1 0.834 0.010 . 1 . . . . . . . . 6555 1 326 . 1 1 33 33 ILE HG22 H 1 0.834 0.010 . 1 . . . . . . . . 6555 1 327 . 1 1 33 33 ILE HG23 H 1 0.834 0.010 . 1 . . . . . . . . 6555 1 328 . 1 1 33 33 ILE CG2 C 13 15.047 0.300 . 1 . . . . . . . . 6555 1 329 . 1 1 33 33 ILE CG1 C 13 27.443 0.300 . 1 . . . . . . . . 6555 1 330 . 1 1 33 33 ILE HG12 H 1 1.143 0.010 . 2 . . . . . . . . 6555 1 331 . 1 1 33 33 ILE HG13 H 1 1.845 0.010 . 2 . . . . . . . . 6555 1 332 . 1 1 33 33 ILE HD11 H 1 0.532 0.010 . 1 . . . . . . . . 6555 1 333 . 1 1 33 33 ILE HD12 H 1 0.532 0.010 . 1 . . . . . . . . 6555 1 334 . 1 1 33 33 ILE HD13 H 1 0.532 0.010 . 1 . . . . . . . . 6555 1 335 . 1 1 33 33 ILE CD1 C 13 13.975 0.300 . 1 . . . . . . . . 6555 1 336 . 1 1 33 33 ILE C C 13 172.040 0.300 . 1 . . . . . . . . 6555 1 337 . 1 1 34 34 TYR N N 15 126.730 0.300 . 1 . . . . . . . . 6555 1 338 . 1 1 34 34 TYR H H 1 9.362 0.010 . 1 . . . . . . . . 6555 1 339 . 1 1 34 34 TYR CA C 13 58.938 0.300 . 1 . . . . . . . . 6555 1 340 . 1 1 34 34 TYR HA H 1 4.932 0.010 . 1 . . . . . . . . 6555 1 341 . 1 1 34 34 TYR CB C 13 38.580 0.300 . 1 . . . . . . . . 6555 1 342 . 1 1 34 34 TYR HB2 H 1 3.073 0.010 . 2 . . . . . . . . 6555 1 343 . 1 1 34 34 TYR HB3 H 1 3.372 0.010 . 2 . . . . . . . . 6555 1 344 . 1 1 34 34 TYR C C 13 177.070 0.300 . 1 . . . . . . . . 6555 1 345 . 1 1 35 35 LEU N N 15 125.250 0.300 . 1 . . . . . . . . 6555 1 346 . 1 1 35 35 LEU H H 1 8.526 0.010 . 1 . . . . . . . . 6555 1 347 . 1 1 35 35 LEU CA C 13 58.516 0.300 . 1 . . . . . . . . 6555 1 348 . 1 1 35 35 LEU HA H 1 4.402 0.010 . 1 . . . . . . . . 6555 1 349 . 1 1 35 35 LEU CB C 13 43.295 0.300 . 1 . . . . . . . . 6555 1 350 . 1 1 35 35 LEU HB2 H 1 1.340 0.010 . 2 . . . . . . . . 6555 1 351 . 1 1 35 35 LEU HB3 H 1 1.909 0.010 . 2 . . . . . . . . 6555 1 352 . 1 1 35 35 LEU CG C 13 26.706 0.300 . 1 . . . . . . . . 6555 1 353 . 1 1 35 35 LEU HG H 1 1.381 0.010 . 1 . . . . . . . . 6555 1 354 . 1 1 35 35 LEU HD11 H 1 0.714 0.010 . 2 . . . . . . . . 6555 1 355 . 1 1 35 35 LEU HD12 H 1 0.714 0.010 . 2 . . . . . . . . 6555 1 356 . 1 1 35 35 LEU HD13 H 1 0.714 0.010 . 2 . . . . . . . . 6555 1 357 . 1 1 35 35 LEU HD21 H 1 0.033 0.010 . 2 . . . . . . . . 6555 1 358 . 1 1 35 35 LEU HD22 H 1 0.033 0.010 . 2 . . . . . . . . 6555 1 359 . 1 1 35 35 LEU HD23 H 1 0.033 0.010 . 2 . . . . . . . . 6555 1 360 . 1 1 35 35 LEU CD1 C 13 23.543 0.300 . 1 . . . . . . . . 6555 1 361 . 1 1 35 35 LEU CD2 C 13 24.572 0.300 . 1 . . . . . . . . 6555 1 362 . 1 1 35 35 LEU C C 13 177.460 0.300 . 1 . . . . . . . . 6555 1 363 . 1 1 36 36 ASP N N 15 115.880 0.300 . 1 . . . . . . . . 6555 1 364 . 1 1 36 36 ASP H H 1 9.126 0.010 . 1 . . . . . . . . 6555 1 365 . 1 1 36 36 ASP CA C 13 57.177 0.300 . 1 . . . . . . . . 6555 1 366 . 1 1 36 36 ASP HA H 1 4.589 0.010 . 1 . . . . . . . . 6555 1 367 . 1 1 36 36 ASP CB C 13 40.187 0.300 . 1 . . . . . . . . 6555 1 368 . 1 1 36 36 ASP HB2 H 1 2.634 0.010 . 2 . . . . . . . . 6555 1 369 . 1 1 36 36 ASP HB3 H 1 2.771 0.010 . 2 . . . . . . . . 6555 1 370 . 1 1 36 36 ASP C C 13 179.000 0.300 . 1 . . . . . . . . 6555 1 371 . 1 1 37 37 ASP N N 15 118.120 0.300 . 1 . . . . . . . . 6555 1 372 . 1 1 37 37 ASP H H 1 7.029 0.010 . 1 . . . . . . . . 6555 1 373 . 1 1 37 37 ASP CA C 13 57.152 0.300 . 1 . . . . . . . . 6555 1 374 . 1 1 37 37 ASP HA H 1 4.613 0.010 . 1 . . . . . . . . 6555 1 375 . 1 1 37 37 ASP CB C 13 39.082 0.300 . 1 . . . . . . . . 6555 1 376 . 1 1 37 37 ASP HB2 H 1 2.751 0.010 . 2 . . . . . . . . 6555 1 377 . 1 1 37 37 ASP HB3 H 1 3.085 0.010 . 2 . . . . . . . . 6555 1 378 . 1 1 37 37 ASP C C 13 179.290 0.300 . 1 . . . . . . . . 6555 1 379 . 1 1 38 38 MET N N 15 123.320 0.300 . 1 . . . . . . . . 6555 1 380 . 1 1 38 38 MET H H 1 8.067 0.010 . 1 . . . . . . . . 6555 1 381 . 1 1 38 38 MET CA C 13 58.619 0.300 . 1 . . . . . . . . 6555 1 382 . 1 1 38 38 MET HA H 1 4.902 0.010 . 1 . . . . . . . . 6555 1 383 . 1 1 38 38 MET CB C 13 34.208 0.300 . 1 . . . . . . . . 6555 1 384 . 1 1 38 38 MET HB2 H 1 2.210 0.010 . 2 . . . . . . . . 6555 1 385 . 1 1 38 38 MET HB3 H 1 1.826 0.010 . 2 . . . . . . . . 6555 1 386 . 1 1 38 38 MET CG C 13 30.646 0.300 . 1 . . . . . . . . 6555 1 387 . 1 1 38 38 MET HG2 H 1 2.411 0.010 . 2 . . . . . . . . 6555 1 388 . 1 1 38 38 MET HG3 H 1 2.086 0.010 . 2 . . . . . . . . 6555 1 389 . 1 1 38 38 MET HE1 H 1 0.387 0.010 . 1 . . . . . . . . 6555 1 390 . 1 1 38 38 MET HE2 H 1 0.387 0.010 . 1 . . . . . . . . 6555 1 391 . 1 1 38 38 MET HE3 H 1 0.387 0.010 . 1 . . . . . . . . 6555 1 392 . 1 1 38 38 MET CE C 13 15.636 0.300 . 1 . . . . . . . . 6555 1 393 . 1 1 38 38 MET C C 13 180.380 0.300 . 1 . . . . . . . . 6555 1 394 . 1 1 39 39 PHE N N 15 122.480 0.300 . 1 . . . . . . . . 6555 1 395 . 1 1 39 39 PHE H H 1 8.739 0.010 . 1 . . . . . . . . 6555 1 396 . 1 1 39 39 PHE CA C 13 62.269 0.300 . 1 . . . . . . . . 6555 1 397 . 1 1 39 39 PHE HA H 1 3.982 0.010 . 1 . . . . . . . . 6555 1 398 . 1 1 39 39 PHE CB C 13 39.497 0.300 . 1 . . . . . . . . 6555 1 399 . 1 1 39 39 PHE HB2 H 1 3.400 0.010 . 2 . . . . . . . . 6555 1 400 . 1 1 39 39 PHE HB3 H 1 3.641 0.010 . 2 . . . . . . . . 6555 1 401 . 1 1 39 39 PHE C C 13 176.740 0.300 . 1 . . . . . . . . 6555 1 402 . 1 1 40 40 GLU N N 15 114.430 0.300 . 1 . . . . . . . . 6555 1 403 . 1 1 40 40 GLU H H 1 7.345 0.010 . 1 . . . . . . . . 6555 1 404 . 1 1 40 40 GLU CA C 13 56.121 0.300 . 1 . . . . . . . . 6555 1 405 . 1 1 40 40 GLU HA H 1 4.379 0.010 . 1 . . . . . . . . 6555 1 406 . 1 1 40 40 GLU CB C 13 29.684 0.300 . 1 . . . . . . . . 6555 1 407 . 1 1 40 40 GLU HB2 H 1 2.216 0.010 . 2 . . . . . . . . 6555 1 408 . 1 1 40 40 GLU HB3 H 1 2.507 0.010 . 2 . . . . . . . . 6555 1 409 . 1 1 40 40 GLU CG C 13 36.117 0.300 . 1 . . . . . . . . 6555 1 410 . 1 1 40 40 GLU HG2 H 1 2.708 0.010 . 2 . . . . . . . . 6555 1 411 . 1 1 40 40 GLU HG3 H 1 2.510 0.010 . 2 . . . . . . . . 6555 1 412 . 1 1 40 40 GLU C C 13 176.680 0.300 . 1 . . . . . . . . 6555 1 413 . 1 1 41 41 GLY N N 15 106.870 0.300 . 1 . . . . . . . . 6555 1 414 . 1 1 41 41 GLY H H 1 7.890 0.010 . 1 . . . . . . . . 6555 1 415 . 1 1 41 41 GLY CA C 13 45.117 0.300 . 1 . . . . . . . . 6555 1 416 . 1 1 41 41 GLY HA2 H 1 4.479 0.010 . 2 . . . . . . . . 6555 1 417 . 1 1 41 41 GLY HA3 H 1 3.674 0.010 . 2 . . . . . . . . 6555 1 418 . 1 1 41 41 GLY C C 13 174.430 0.300 . 1 . . . . . . . . 6555 1 419 . 1 1 42 42 GLU N N 15 124.190 0.300 . 1 . . . . . . . . 6555 1 420 . 1 1 42 42 GLU H H 1 8.430 0.010 . 1 . . . . . . . . 6555 1 421 . 1 1 42 42 GLU CA C 13 57.084 0.300 . 1 . . . . . . . . 6555 1 422 . 1 1 42 42 GLU HA H 1 4.267 0.010 . 1 . . . . . . . . 6555 1 423 . 1 1 42 42 GLU CB C 13 30.660 0.300 . 1 . . . . . . . . 6555 1 424 . 1 1 42 42 GLU HB2 H 1 1.874 0.010 . 2 . . . . . . . . 6555 1 425 . 1 1 42 42 GLU CG C 13 35.900 0.300 . 1 . . . . . . . . 6555 1 426 . 1 1 42 42 GLU HG2 H 1 2.453 0.010 . 2 . . . . . . . . 6555 1 427 . 1 1 42 42 GLU C C 13 175.240 0.300 . 1 . . . . . . . . 6555 1 428 . 1 1 43 43 LYS N N 15 117.830 0.300 . 1 . . . . . . . . 6555 1 429 . 1 1 43 43 LYS H H 1 8.226 0.010 . 1 . . . . . . . . 6555 1 430 . 1 1 43 43 LYS CA C 13 55.203 0.300 . 1 . . . . . . . . 6555 1 431 . 1 1 43 43 LYS HA H 1 4.843 0.010 . 1 . . . . . . . . 6555 1 432 . 1 1 43 43 LYS CB C 13 33.690 0.300 . 1 . . . . . . . . 6555 1 433 . 1 1 43 43 LYS HB2 H 1 2.079 0.010 . 2 . . . . . . . . 6555 1 434 . 1 1 43 43 LYS CG C 13 23.672 0.300 . 1 . . . . . . . . 6555 1 435 . 1 1 43 43 LYS HG2 H 1 1.356 0.010 . 2 . . . . . . . . 6555 1 436 . 1 1 43 43 LYS CD C 13 29.221 0.300 . 1 . . . . . . . . 6555 1 437 . 1 1 43 43 LYS HD2 H 1 1.515 0.010 . 2 . . . . . . . . 6555 1 438 . 1 1 43 43 LYS CE C 13 41.743 0.300 . 1 . . . . . . . . 6555 1 439 . 1 1 43 43 LYS HE2 H 1 2.682 0.010 . 2 . . . . . . . . 6555 1 440 . 1 1 43 43 LYS C C 13 174.410 0.300 . 1 . . . . . . . . 6555 1 441 . 1 1 44 44 VAL N N 15 119.830 0.300 . 1 . . . . . . . . 6555 1 442 . 1 1 44 44 VAL H H 1 7.887 0.010 . 1 . . . . . . . . 6555 1 443 . 1 1 44 44 VAL CA C 13 61.178 0.300 . 1 . . . . . . . . 6555 1 444 . 1 1 44 44 VAL HA H 1 5.017 0.010 . 1 . . . . . . . . 6555 1 445 . 1 1 44 44 VAL CB C 13 33.504 0.300 . 1 . . . . . . . . 6555 1 446 . 1 1 44 44 VAL HB H 1 1.952 0.010 . 1 . . . . . . . . 6555 1 447 . 1 1 44 44 VAL HG11 H 1 0.854 0.010 . 2 . . . . . . . . 6555 1 448 . 1 1 44 44 VAL HG12 H 1 0.854 0.010 . 2 . . . . . . . . 6555 1 449 . 1 1 44 44 VAL HG13 H 1 0.854 0.010 . 2 . . . . . . . . 6555 1 450 . 1 1 44 44 VAL HG21 H 1 0.914 0.010 . 2 . . . . . . . . 6555 1 451 . 1 1 44 44 VAL HG22 H 1 0.914 0.010 . 2 . . . . . . . . 6555 1 452 . 1 1 44 44 VAL HG23 H 1 0.914 0.010 . 2 . . . . . . . . 6555 1 453 . 1 1 44 44 VAL CG1 C 13 22.040 0.300 . 1 . . . . . . . . 6555 1 454 . 1 1 44 44 VAL CG2 C 13 21.036 0.300 . 1 . . . . . . . . 6555 1 455 . 1 1 44 44 VAL C C 13 175.000 0.300 . 1 . . . . . . . . 6555 1 456 . 1 1 45 45 ALA N N 15 129.130 0.300 . 1 . . . . . . . . 6555 1 457 . 1 1 45 45 ALA H H 1 8.888 0.010 . 1 . . . . . . . . 6555 1 458 . 1 1 45 45 ALA CA C 13 50.041 0.300 . 1 . . . . . . . . 6555 1 459 . 1 1 45 45 ALA HA H 1 4.806 0.010 . 1 . . . . . . . . 6555 1 460 . 1 1 45 45 ALA HB1 H 1 0.948 0.010 . 1 . . . . . . . . 6555 1 461 . 1 1 45 45 ALA HB2 H 1 0.948 0.010 . 1 . . . . . . . . 6555 1 462 . 1 1 45 45 ALA HB3 H 1 0.948 0.010 . 1 . . . . . . . . 6555 1 463 . 1 1 45 45 ALA CB C 13 20.654 0.300 . 1 . . . . . . . . 6555 1 464 . 1 1 45 45 ALA C C 13 175.770 0.300 . 1 . . . . . . . . 6555 1 465 . 1 1 46 46 VAL N N 15 119.110 0.300 . 1 . . . . . . . . 6555 1 466 . 1 1 46 46 VAL H H 1 7.978 0.010 . 1 . . . . . . . . 6555 1 467 . 1 1 46 46 VAL CA C 13 60.690 0.300 . 1 . . . . . . . . 6555 1 468 . 1 1 46 46 VAL HA H 1 5.136 0.010 . 1 . . . . . . . . 6555 1 469 . 1 1 46 46 VAL CB C 13 35.831 0.300 . 1 . . . . . . . . 6555 1 470 . 1 1 46 46 VAL HB H 1 1.973 0.010 . 1 . . . . . . . . 6555 1 471 . 1 1 46 46 VAL HG11 H 1 0.916 0.010 . 2 . . . . . . . . 6555 1 472 . 1 1 46 46 VAL HG12 H 1 0.916 0.010 . 2 . . . . . . . . 6555 1 473 . 1 1 46 46 VAL HG13 H 1 0.916 0.010 . 2 . . . . . . . . 6555 1 474 . 1 1 46 46 VAL CG1 C 13 21.056 0.300 . 1 . . . . . . . . 6555 1 475 . 1 1 46 46 VAL C C 13 176.390 0.300 . 1 . . . . . . . . 6555 1 476 . 1 1 47 47 CYS N N 15 134.090 0.300 . 1 . . . . . . . . 6555 1 477 . 1 1 47 47 CYS H H 1 9.169 0.010 . 1 . . . . . . . . 6555 1 478 . 1 1 47 47 CYS CA C 13 56.084 0.300 . 1 . . . . . . . . 6555 1 479 . 1 1 47 47 CYS HA H 1 5.149 0.010 . 1 . . . . . . . . 6555 1 480 . 1 1 47 47 CYS CB C 13 30.680 0.300 . 1 . . . . . . . . 6555 1 481 . 1 1 47 47 CYS HB2 H 1 2.199 0.010 . 2 . . . . . . . . 6555 1 482 . 1 1 47 47 CYS HB3 H 1 2.904 0.010 . 2 . . . . . . . . 6555 1 483 . 1 1 48 48 PRO CD C 13 52.190 0.300 . 1 . . . . . . . . 6555 1 484 . 1 1 48 48 PRO CA C 13 64.220 0.300 . 1 . . . . . . . . 6555 1 485 . 1 1 48 48 PRO HA H 1 4.457 0.010 . 1 . . . . . . . . 6555 1 486 . 1 1 48 48 PRO CB C 13 32.505 0.300 . 1 . . . . . . . . 6555 1 487 . 1 1 48 48 PRO HB2 H 1 2.012 0.010 . 2 . . . . . . . . 6555 1 488 . 1 1 48 48 PRO HB3 H 1 2.261 0.010 . 2 . . . . . . . . 6555 1 489 . 1 1 48 48 PRO CG C 13 26.421 0.300 . 1 . . . . . . . . 6555 1 490 . 1 1 48 48 PRO HG2 H 1 2.114 0.010 . 2 . . . . . . . . 6555 1 491 . 1 1 48 48 PRO C C 13 177.680 0.300 . 1 . . . . . . . . 6555 1 492 . 1 1 49 49 SER N N 15 118.610 0.300 . 1 . . . . . . . . 6555 1 493 . 1 1 49 49 SER H H 1 9.181 0.010 . 1 . . . . . . . . 6555 1 494 . 1 1 49 49 SER CA C 13 61.720 0.300 . 1 . . . . . . . . 6555 1 495 . 1 1 49 49 SER HA H 1 4.462 0.010 . 1 . . . . . . . . 6555 1 496 . 1 1 49 49 SER CB C 13 63.240 0.300 . 1 . . . . . . . . 6555 1 497 . 1 1 49 49 SER HB2 H 1 3.692 0.010 . 2 . . . . . . . . 6555 1 498 . 1 1 49 49 SER C C 13 175.190 0.300 . 1 . . . . . . . . 6555 1 499 . 1 1 50 50 CYS N N 15 123.170 0.300 . 1 . . . . . . . . 6555 1 500 . 1 1 50 50 CYS H H 1 8.774 0.010 . 1 . . . . . . . . 6555 1 501 . 1 1 50 50 CYS CA C 13 58.848 0.300 . 1 . . . . . . . . 6555 1 502 . 1 1 50 50 CYS HA H 1 4.965 0.010 . 1 . . . . . . . . 6555 1 503 . 1 1 50 50 CYS CB C 13 31.190 0.300 . 1 . . . . . . . . 6555 1 504 . 1 1 50 50 CYS HB2 H 1 3.032 0.010 . 2 . . . . . . . . 6555 1 505 . 1 1 50 50 CYS C C 13 176.880 0.300 . 1 . . . . . . . . 6555 1 506 . 1 1 51 51 SER N N 15 114.750 0.300 . 1 . . . . . . . . 6555 1 507 . 1 1 51 51 SER H H 1 7.755 0.010 . 1 . . . . . . . . 6555 1 508 . 1 1 51 51 SER CA C 13 61.150 0.300 . 1 . . . . . . . . 6555 1 509 . 1 1 51 51 SER HA H 1 4.237 0.010 . 1 . . . . . . . . 6555 1 510 . 1 1 51 51 SER CB C 13 62.030 0.300 . 1 . . . . . . . . 6555 1 511 . 1 1 51 51 SER HB2 H 1 4.077 0.010 . 2 . . . . . . . . 6555 1 512 . 1 1 51 51 SER C C 13 173.720 0.300 . 1 . . . . . . . . 6555 1 513 . 1 1 52 52 LEU N N 15 125.090 0.300 . 1 . . . . . . . . 6555 1 514 . 1 1 52 52 LEU H H 1 8.769 0.010 . 1 . . . . . . . . 6555 1 515 . 1 1 52 52 LEU CA C 13 56.801 0.300 . 1 . . . . . . . . 6555 1 516 . 1 1 52 52 LEU HA H 1 4.427 0.010 . 1 . . . . . . . . 6555 1 517 . 1 1 52 52 LEU CB C 13 43.837 0.300 . 1 . . . . . . . . 6555 1 518 . 1 1 52 52 LEU HB2 H 1 1.581 0.010 . 2 . . . . . . . . 6555 1 519 . 1 1 52 52 LEU HB3 H 1 2.033 0.010 . 2 . . . . . . . . 6555 1 520 . 1 1 52 52 LEU CG C 13 27.289 0.300 . 1 . . . . . . . . 6555 1 521 . 1 1 52 52 LEU HG H 1 2.038 0.010 . 1 . . . . . . . . 6555 1 522 . 1 1 52 52 LEU HD11 H 1 0.880 0.010 . 2 . . . . . . . . 6555 1 523 . 1 1 52 52 LEU HD12 H 1 0.880 0.010 . 2 . . . . . . . . 6555 1 524 . 1 1 52 52 LEU HD13 H 1 0.880 0.010 . 2 . . . . . . . . 6555 1 525 . 1 1 52 52 LEU CD1 C 13 23.955 0.300 . 1 . . . . . . . . 6555 1 526 . 1 1 52 52 LEU C C 13 175.320 0.300 . 1 . . . . . . . . 6555 1 527 . 1 1 53 53 MET N N 15 118.070 0.300 . 1 . . . . . . . . 6555 1 528 . 1 1 53 53 MET H H 1 8.063 0.010 . 1 . . . . . . . . 6555 1 529 . 1 1 53 53 MET CA C 13 54.392 0.300 . 1 . . . . . . . . 6555 1 530 . 1 1 53 53 MET HA H 1 5.722 0.010 . 1 . . . . . . . . 6555 1 531 . 1 1 53 53 MET CB C 13 37.354 0.300 . 1 . . . . . . . . 6555 1 532 . 1 1 53 53 MET HB2 H 1 1.901 0.010 . 2 . . . . . . . . 6555 1 533 . 1 1 53 53 MET CG C 13 32.260 0.300 . 1 . . . . . . . . 6555 1 534 . 1 1 53 53 MET HG2 H 1 2.463 0.010 . 2 . . . . . . . . 6555 1 535 . 1 1 53 53 MET HG3 H 1 2.686 0.010 . 2 . . . . . . . . 6555 1 536 . 1 1 53 53 MET HE1 H 1 2.049 0.010 . 1 . . . . . . . . 6555 1 537 . 1 1 53 53 MET HE2 H 1 2.049 0.010 . 1 . . . . . . . . 6555 1 538 . 1 1 53 53 MET HE3 H 1 2.049 0.010 . 1 . . . . . . . . 6555 1 539 . 1 1 53 53 MET CE C 13 17.220 0.300 . 1 . . . . . . . . 6555 1 540 . 1 1 53 53 MET C C 13 174.750 0.300 . 1 . . . . . . . . 6555 1 541 . 1 1 54 54 ILE N N 15 113.540 0.300 . 1 . . . . . . . . 6555 1 542 . 1 1 54 54 ILE H H 1 8.486 0.010 . 1 . . . . . . . . 6555 1 543 . 1 1 54 54 ILE CA C 13 59.857 0.300 . 1 . . . . . . . . 6555 1 544 . 1 1 54 54 ILE HA H 1 4.666 0.010 . 1 . . . . . . . . 6555 1 545 . 1 1 54 54 ILE CB C 13 40.964 0.300 . 1 . . . . . . . . 6555 1 546 . 1 1 54 54 ILE HB H 1 1.197 0.010 . 1 . . . . . . . . 6555 1 547 . 1 1 54 54 ILE HG21 H 1 -0.025 0.010 . 1 . . . . . . . . 6555 1 548 . 1 1 54 54 ILE HG22 H 1 -0.025 0.010 . 1 . . . . . . . . 6555 1 549 . 1 1 54 54 ILE HG23 H 1 -0.025 0.010 . 1 . . . . . . . . 6555 1 550 . 1 1 54 54 ILE CG2 C 13 18.041 0.300 . 1 . . . . . . . . 6555 1 551 . 1 1 54 54 ILE HD11 H 1 0.138 0.010 . 1 . . . . . . . . 6555 1 552 . 1 1 54 54 ILE HD12 H 1 0.138 0.010 . 1 . . . . . . . . 6555 1 553 . 1 1 54 54 ILE HD13 H 1 0.138 0.010 . 1 . . . . . . . . 6555 1 554 . 1 1 54 54 ILE CD1 C 13 13.274 0.300 . 1 . . . . . . . . 6555 1 555 . 1 1 54 54 ILE C C 13 174.210 0.300 . 1 . . . . . . . . 6555 1 556 . 1 1 55 55 ASP N N 15 121.740 0.300 . 1 . . . . . . . . 6555 1 557 . 1 1 55 55 ASP H H 1 8.067 0.010 . 1 . . . . . . . . 6555 1 558 . 1 1 55 55 ASP CA C 13 54.163 0.300 . 1 . . . . . . . . 6555 1 559 . 1 1 55 55 ASP HA H 1 5.109 0.010 . 1 . . . . . . . . 6555 1 560 . 1 1 55 55 ASP CB C 13 42.882 0.300 . 1 . . . . . . . . 6555 1 561 . 1 1 55 55 ASP HB2 H 1 2.525 0.010 . 2 . . . . . . . . 6555 1 562 . 1 1 55 55 ASP HB3 H 1 2.366 0.010 . 2 . . . . . . . . 6555 1 563 . 1 1 55 55 ASP C C 13 174.780 0.300 . 1 . . . . . . . . 6555 1 564 . 1 1 56 56 VAL N N 15 122.270 0.300 . 1 . . . . . . . . 6555 1 565 . 1 1 56 56 VAL H H 1 8.883 0.010 . 1 . . . . . . . . 6555 1 566 . 1 1 56 56 VAL CA C 13 60.746 0.300 . 1 . . . . . . . . 6555 1 567 . 1 1 56 56 VAL HA H 1 4.800 0.010 . 1 . . . . . . . . 6555 1 568 . 1 1 56 56 VAL CB C 13 32.809 0.300 . 1 . . . . . . . . 6555 1 569 . 1 1 56 56 VAL HB H 1 1.785 0.010 . 1 . . . . . . . . 6555 1 570 . 1 1 56 56 VAL HG11 H 1 0.643 0.010 . 2 . . . . . . . . 6555 1 571 . 1 1 56 56 VAL HG12 H 1 0.643 0.010 . 2 . . . . . . . . 6555 1 572 . 1 1 56 56 VAL HG13 H 1 0.643 0.010 . 2 . . . . . . . . 6555 1 573 . 1 1 56 56 VAL HG21 H 1 0.564 0.010 . 2 . . . . . . . . 6555 1 574 . 1 1 56 56 VAL HG22 H 1 0.564 0.010 . 2 . . . . . . . . 6555 1 575 . 1 1 56 56 VAL HG23 H 1 0.564 0.010 . 2 . . . . . . . . 6555 1 576 . 1 1 56 56 VAL CG1 C 13 21.345 0.300 . 1 . . . . . . . . 6555 1 577 . 1 1 56 56 VAL CG2 C 13 21.264 0.300 . 1 . . . . . . . . 6555 1 578 . 1 1 56 56 VAL C C 13 174.040 0.300 . 1 . . . . . . . . 6555 1 579 . 1 1 57 57 VAL N N 15 127.970 0.300 . 1 . . . . . . . . 6555 1 580 . 1 1 57 57 VAL H H 1 8.752 0.010 . 1 . . . . . . . . 6555 1 581 . 1 1 57 57 VAL CA C 13 62.348 0.300 . 1 . . . . . . . . 6555 1 582 . 1 1 57 57 VAL HA H 1 3.995 0.010 . 1 . . . . . . . . 6555 1 583 . 1 1 57 57 VAL CB C 13 32.661 0.300 . 1 . . . . . . . . 6555 1 584 . 1 1 57 57 VAL HB H 1 1.786 0.010 . 1 . . . . . . . . 6555 1 585 . 1 1 57 57 VAL HG11 H 1 0.638 0.010 . 2 . . . . . . . . 6555 1 586 . 1 1 57 57 VAL HG12 H 1 0.638 0.010 . 2 . . . . . . . . 6555 1 587 . 1 1 57 57 VAL HG13 H 1 0.638 0.010 . 2 . . . . . . . . 6555 1 588 . 1 1 57 57 VAL HG21 H 1 0.786 0.010 . 2 . . . . . . . . 6555 1 589 . 1 1 57 57 VAL HG22 H 1 0.786 0.010 . 2 . . . . . . . . 6555 1 590 . 1 1 57 57 VAL HG23 H 1 0.786 0.010 . 2 . . . . . . . . 6555 1 591 . 1 1 57 57 VAL CG1 C 13 20.076 0.300 . 1 . . . . . . . . 6555 1 592 . 1 1 57 57 VAL CG2 C 13 20.130 0.300 . 1 . . . . . . . . 6555 1 593 . 1 1 57 57 VAL C C 13 175.630 0.300 . 1 . . . . . . . . 6555 1 594 . 1 1 58 58 PHE N N 15 123.700 0.300 . 1 . . . . . . . . 6555 1 595 . 1 1 58 58 PHE H H 1 7.884 0.010 . 1 . . . . . . . . 6555 1 596 . 1 1 58 58 PHE CA C 13 56.450 0.300 . 1 . . . . . . . . 6555 1 597 . 1 1 58 58 PHE HA H 1 4.791 0.010 . 1 . . . . . . . . 6555 1 598 . 1 1 58 58 PHE CB C 13 40.538 0.300 . 1 . . . . . . . . 6555 1 599 . 1 1 58 58 PHE HB2 H 1 2.886 0.010 . 2 . . . . . . . . 6555 1 600 . 1 1 58 58 PHE HB3 H 1 3.045 0.010 . 2 . . . . . . . . 6555 1 601 . 1 1 58 58 PHE C C 13 171.910 0.300 . 1 . . . . . . . . 6555 1 602 . 1 1 59 59 ASP N N 15 121.070 0.300 . 1 . . . . . . . . 6555 1 603 . 1 1 59 59 ASP H H 1 9.184 0.010 . 1 . . . . . . . . 6555 1 604 . 1 1 59 59 ASP CA C 13 52.168 0.300 . 1 . . . . . . . . 6555 1 605 . 1 1 59 59 ASP HA H 1 4.891 0.010 . 1 . . . . . . . . 6555 1 606 . 1 1 59 59 ASP CB C 13 43.777 0.300 . 1 . . . . . . . . 6555 1 607 . 1 1 59 59 ASP HB2 H 1 2.539 0.010 . 2 . . . . . . . . 6555 1 608 . 1 1 59 59 ASP HB3 H 1 2.855 0.010 . 2 . . . . . . . . 6555 1 609 . 1 1 59 59 ASP C C 13 177.510 0.300 . 1 . . . . . . . . 6555 1 610 . 1 1 60 60 LYS N N 15 125.610 0.300 . 1 . . . . . . . . 6555 1 611 . 1 1 60 60 LYS H H 1 8.996 0.010 . 1 . . . . . . . . 6555 1 612 . 1 1 60 60 LYS CA C 13 60.620 0.300 . 1 . . . . . . . . 6555 1 613 . 1 1 60 60 LYS HA H 1 4.009 0.010 . 1 . . . . . . . . 6555 1 614 . 1 1 60 60 LYS CB C 13 32.163 0.300 . 1 . . . . . . . . 6555 1 615 . 1 1 60 60 LYS HB2 H 1 1.803 0.010 . 2 . . . . . . . . 6555 1 616 . 1 1 60 60 LYS HB3 H 1 1.977 0.010 . 2 . . . . . . . . 6555 1 617 . 1 1 60 60 LYS CG C 13 24.925 0.300 . 1 . . . . . . . . 6555 1 618 . 1 1 60 60 LYS HG2 H 1 1.419 0.010 . 2 . . . . . . . . 6555 1 619 . 1 1 60 60 LYS CD C 13 28.870 0.300 . 1 . . . . . . . . 6555 1 620 . 1 1 60 60 LYS HD2 H 1 1.558 0.010 . 2 . . . . . . . . 6555 1 621 . 1 1 60 60 LYS CE C 13 41.592 0.300 . 1 . . . . . . . . 6555 1 622 . 1 1 60 60 LYS HE2 H 1 2.585 0.010 . 2 . . . . . . . . 6555 1 623 . 1 1 60 60 LYS C C 13 178.950 0.300 . 1 . . . . . . . . 6555 1 624 . 1 1 61 61 GLU N N 15 117.300 0.300 . 1 . . . . . . . . 6555 1 625 . 1 1 61 61 GLU H H 1 9.240 0.010 . 1 . . . . . . . . 6555 1 626 . 1 1 61 61 GLU CA C 13 59.205 0.300 . 1 . . . . . . . . 6555 1 627 . 1 1 61 61 GLU HA H 1 4.177 0.010 . 1 . . . . . . . . 6555 1 628 . 1 1 61 61 GLU CB C 13 28.982 0.300 . 1 . . . . . . . . 6555 1 629 . 1 1 61 61 GLU HB2 H 1 2.081 0.010 . 2 . . . . . . . . 6555 1 630 . 1 1 61 61 GLU CG C 13 36.048 0.300 . 1 . . . . . . . . 6555 1 631 . 1 1 61 61 GLU HG2 H 1 2.279 0.010 . 2 . . . . . . . . 6555 1 632 . 1 1 61 61 GLU HG3 H 1 2.345 0.010 . 2 . . . . . . . . 6555 1 633 . 1 1 61 61 GLU C C 13 178.420 0.300 . 1 . . . . . . . . 6555 1 634 . 1 1 62 62 ASP N N 15 118.610 0.300 . 1 . . . . . . . . 6555 1 635 . 1 1 62 62 ASP H H 1 8.212 0.010 . 1 . . . . . . . . 6555 1 636 . 1 1 62 62 ASP CA C 13 56.240 0.300 . 1 . . . . . . . . 6555 1 637 . 1 1 62 62 ASP HA H 1 4.668 0.010 . 1 . . . . . . . . 6555 1 638 . 1 1 62 62 ASP CB C 13 41.710 0.300 . 1 . . . . . . . . 6555 1 639 . 1 1 62 62 ASP HB2 H 1 2.998 0.010 . 2 . . . . . . . . 6555 1 640 . 1 1 62 62 ASP HB3 H 1 3.147 0.010 . 2 . . . . . . . . 6555 1 641 . 1 1 62 62 ASP C C 13 177.710 0.300 . 1 . . . . . . . . 6555 1 642 . 1 1 63 63 LEU N N 15 113.420 0.300 . 1 . . . . . . . . 6555 1 643 . 1 1 63 63 LEU H H 1 7.834 0.010 . 1 . . . . . . . . 6555 1 644 . 1 1 63 63 LEU CA C 13 56.675 0.300 . 1 . . . . . . . . 6555 1 645 . 1 1 63 63 LEU HA H 1 4.394 0.010 . 1 . . . . . . . . 6555 1 646 . 1 1 63 63 LEU CB C 13 41.173 0.300 . 1 . . . . . . . . 6555 1 647 . 1 1 63 63 LEU HB2 H 1 1.814 0.010 . 2 . . . . . . . . 6555 1 648 . 1 1 63 63 LEU HB3 H 1 2.334 0.010 . 2 . . . . . . . . 6555 1 649 . 1 1 63 63 LEU CG C 13 26.486 0.300 . 1 . . . . . . . . 6555 1 650 . 1 1 63 63 LEU HG H 1 2.100 0.010 . 1 . . . . . . . . 6555 1 651 . 1 1 63 63 LEU HD11 H 1 1.109 0.010 . 2 . . . . . . . . 6555 1 652 . 1 1 63 63 LEU HD12 H 1 1.109 0.010 . 2 . . . . . . . . 6555 1 653 . 1 1 63 63 LEU HD13 H 1 1.109 0.010 . 2 . . . . . . . . 6555 1 654 . 1 1 63 63 LEU HD21 H 1 0.396 0.010 . 2 . . . . . . . . 6555 1 655 . 1 1 63 63 LEU HD22 H 1 0.396 0.010 . 2 . . . . . . . . 6555 1 656 . 1 1 63 63 LEU HD23 H 1 0.396 0.010 . 2 . . . . . . . . 6555 1 657 . 1 1 63 63 LEU CD1 C 13 25.512 0.300 . 1 . . . . . . . . 6555 1 658 . 1 1 63 63 LEU CD2 C 13 20.416 0.300 . 1 . . . . . . . . 6555 1 659 . 1 1 63 63 LEU C C 13 178.870 0.300 . 1 . . . . . . . . 6555 1 660 . 1 1 64 64 ALA N N 15 121.690 0.300 . 1 . . . . . . . . 6555 1 661 . 1 1 64 64 ALA H H 1 7.740 0.010 . 1 . . . . . . . . 6555 1 662 . 1 1 64 64 ALA CA C 13 56.518 0.300 . 1 . . . . . . . . 6555 1 663 . 1 1 64 64 ALA HA H 1 4.195 0.010 . 1 . . . . . . . . 6555 1 664 . 1 1 64 64 ALA HB1 H 1 1.604 0.010 . 1 . . . . . . . . 6555 1 665 . 1 1 64 64 ALA HB2 H 1 1.604 0.010 . 1 . . . . . . . . 6555 1 666 . 1 1 64 64 ALA HB3 H 1 1.604 0.010 . 1 . . . . . . . . 6555 1 667 . 1 1 64 64 ALA CB C 13 17.977 0.300 . 1 . . . . . . . . 6555 1 668 . 1 1 64 64 ALA C C 13 179.930 0.300 . 1 . . . . . . . . 6555 1 669 . 1 1 65 65 GLU N N 15 115.840 0.300 . 1 . . . . . . . . 6555 1 670 . 1 1 65 65 GLU H H 1 8.230 0.010 . 1 . . . . . . . . 6555 1 671 . 1 1 65 65 GLU CA C 13 59.066 0.300 . 1 . . . . . . . . 6555 1 672 . 1 1 65 65 GLU HA H 1 4.047 0.010 . 1 . . . . . . . . 6555 1 673 . 1 1 65 65 GLU CB C 13 29.307 0.300 . 1 . . . . . . . . 6555 1 674 . 1 1 65 65 GLU HB2 H 1 1.866 0.010 . 2 . . . . . . . . 6555 1 675 . 1 1 65 65 GLU HB3 H 1 1.597 0.010 . 2 . . . . . . . . 6555 1 676 . 1 1 65 65 GLU CG C 13 35.262 0.300 . 1 . . . . . . . . 6555 1 677 . 1 1 65 65 GLU HG2 H 1 1.766 0.010 . 2 . . . . . . . . 6555 1 678 . 1 1 65 65 GLU HG3 H 1 1.928 0.010 . 2 . . . . . . . . 6555 1 679 . 1 1 65 65 GLU C C 13 177.970 0.300 . 1 . . . . . . . . 6555 1 680 . 1 1 66 66 TYR N N 15 119.740 0.300 . 1 . . . . . . . . 6555 1 681 . 1 1 66 66 TYR H H 1 7.262 0.010 . 1 . . . . . . . . 6555 1 682 . 1 1 66 66 TYR CA C 13 61.143 0.300 . 1 . . . . . . . . 6555 1 683 . 1 1 66 66 TYR HA H 1 3.868 0.010 . 1 . . . . . . . . 6555 1 684 . 1 1 66 66 TYR CB C 13 36.762 0.300 . 1 . . . . . . . . 6555 1 685 . 1 1 66 66 TYR HB2 H 1 2.466 0.010 . 2 . . . . . . . . 6555 1 686 . 1 1 66 66 TYR HB3 H 1 1.884 0.010 . 2 . . . . . . . . 6555 1 687 . 1 1 66 66 TYR C C 13 177.520 0.300 . 1 . . . . . . . . 6555 1 688 . 1 1 67 67 TYR N N 15 118.390 0.300 . 1 . . . . . . . . 6555 1 689 . 1 1 67 67 TYR H H 1 7.671 0.010 . 1 . . . . . . . . 6555 1 690 . 1 1 67 67 TYR CA C 13 64.299 0.300 . 1 . . . . . . . . 6555 1 691 . 1 1 67 67 TYR HA H 1 3.855 0.010 . 1 . . . . . . . . 6555 1 692 . 1 1 67 67 TYR CB C 13 37.108 0.300 . 1 . . . . . . . . 6555 1 693 . 1 1 67 67 TYR HB2 H 1 2.943 0.010 . 2 . . . . . . . . 6555 1 694 . 1 1 67 67 TYR HB3 H 1 3.157 0.010 . 2 . . . . . . . . 6555 1 695 . 1 1 67 67 TYR C C 13 177.900 0.300 . 1 . . . . . . . . 6555 1 696 . 1 1 68 68 GLU N N 15 117.440 0.300 . 1 . . . . . . . . 6555 1 697 . 1 1 68 68 GLU H H 1 7.828 0.010 . 1 . . . . . . . . 6555 1 698 . 1 1 68 68 GLU CA C 13 59.213 0.300 . 1 . . . . . . . . 6555 1 699 . 1 1 68 68 GLU HA H 1 4.177 0.010 . 1 . . . . . . . . 6555 1 700 . 1 1 68 68 GLU CB C 13 28.982 0.300 . 1 . . . . . . . . 6555 1 701 . 1 1 68 68 GLU HB2 H 1 2.086 0.010 . 2 . . . . . . . . 6555 1 702 . 1 1 68 68 GLU CG C 13 36.120 0.300 . 1 . . . . . . . . 6555 1 703 . 1 1 68 68 GLU HG2 H 1 2.267 0.010 . 2 . . . . . . . . 6555 1 704 . 1 1 68 68 GLU HG3 H 1 2.349 0.010 . 2 . . . . . . . . 6555 1 705 . 1 1 68 68 GLU C C 13 180.290 0.300 . 1 . . . . . . . . 6555 1 706 . 1 1 69 69 GLU N N 15 121.720 0.300 . 1 . . . . . . . . 6555 1 707 . 1 1 69 69 GLU H H 1 8.125 0.010 . 1 . . . . . . . . 6555 1 708 . 1 1 69 69 GLU CA C 13 59.112 0.300 . 1 . . . . . . . . 6555 1 709 . 1 1 69 69 GLU HA H 1 4.088 0.010 . 1 . . . . . . . . 6555 1 710 . 1 1 69 69 GLU CB C 13 29.546 0.300 . 1 . . . . . . . . 6555 1 711 . 1 1 69 69 GLU HB2 H 1 2.257 0.010 . 2 . . . . . . . . 6555 1 712 . 1 1 69 69 GLU HB3 H 1 2.283 0.010 . 2 . . . . . . . . 6555 1 713 . 1 1 69 69 GLU CG C 13 35.485 0.300 . 1 . . . . . . . . 6555 1 714 . 1 1 69 69 GLU HG2 H 1 2.495 0.010 . 2 . . . . . . . . 6555 1 715 . 1 1 69 69 GLU C C 13 177.940 0.300 . 1 . . . . . . . . 6555 1 716 . 1 1 70 70 ALA N N 15 118.700 0.300 . 1 . . . . . . . . 6555 1 717 . 1 1 70 70 ALA H H 1 8.024 0.010 . 1 . . . . . . . . 6555 1 718 . 1 1 70 70 ALA CA C 13 52.239 0.300 . 1 . . . . . . . . 6555 1 719 . 1 1 70 70 ALA HA H 1 4.331 0.010 . 1 . . . . . . . . 6555 1 720 . 1 1 70 70 ALA HB1 H 1 1.600 0.010 . 1 . . . . . . . . 6555 1 721 . 1 1 70 70 ALA HB2 H 1 1.600 0.010 . 1 . . . . . . . . 6555 1 722 . 1 1 70 70 ALA HB3 H 1 1.600 0.010 . 1 . . . . . . . . 6555 1 723 . 1 1 70 70 ALA CB C 13 19.289 0.300 . 1 . . . . . . . . 6555 1 724 . 1 1 70 70 ALA C C 13 177.000 0.300 . 1 . . . . . . . . 6555 1 725 . 1 1 71 71 GLY N N 15 108.310 0.300 . 1 . . . . . . . . 6555 1 726 . 1 1 71 71 GLY H H 1 8.055 0.010 . 1 . . . . . . . . 6555 1 727 . 1 1 71 71 GLY CA C 13 46.220 0.300 . 1 . . . . . . . . 6555 1 728 . 1 1 71 71 GLY HA2 H 1 4.003 0.010 . 2 . . . . . . . . 6555 1 729 . 1 1 71 71 GLY HA3 H 1 3.901 0.010 . 2 . . . . . . . . 6555 1 730 . 1 1 71 71 GLY C C 13 174.380 0.300 . 1 . . . . . . . . 6555 1 731 . 1 1 72 72 ILE N N 15 116.150 0.300 . 1 . . . . . . . . 6555 1 732 . 1 1 72 72 ILE H H 1 7.793 0.010 . 1 . . . . . . . . 6555 1 733 . 1 1 72 72 ILE CA C 13 59.257 0.300 . 1 . . . . . . . . 6555 1 734 . 1 1 72 72 ILE HA H 1 4.522 0.010 . 1 . . . . . . . . 6555 1 735 . 1 1 72 72 ILE CB C 13 41.344 0.300 . 1 . . . . . . . . 6555 1 736 . 1 1 72 72 ILE HB H 1 1.941 0.010 . 1 . . . . . . . . 6555 1 737 . 1 1 72 72 ILE HG21 H 1 0.891 0.010 . 1 . . . . . . . . 6555 1 738 . 1 1 72 72 ILE HG22 H 1 0.891 0.010 . 1 . . . . . . . . 6555 1 739 . 1 1 72 72 ILE HG23 H 1 0.891 0.010 . 1 . . . . . . . . 6555 1 740 . 1 1 72 72 ILE CG2 C 13 17.780 0.300 . 1 . . . . . . . . 6555 1 741 . 1 1 72 72 ILE CG1 C 13 26.743 0.300 . 1 . . . . . . . . 6555 1 742 . 1 1 72 72 ILE HG12 H 1 1.433 0.010 . 2 . . . . . . . . 6555 1 743 . 1 1 72 72 ILE HG13 H 1 1.053 0.010 . 2 . . . . . . . . 6555 1 744 . 1 1 72 72 ILE HD11 H 1 0.851 0.010 . 1 . . . . . . . . 6555 1 745 . 1 1 72 72 ILE HD12 H 1 0.851 0.010 . 1 . . . . . . . . 6555 1 746 . 1 1 72 72 ILE HD13 H 1 0.851 0.010 . 1 . . . . . . . . 6555 1 747 . 1 1 72 72 ILE CD1 C 13 13.543 0.300 . 1 . . . . . . . . 6555 1 748 . 1 1 72 72 ILE C C 13 174.460 0.300 . 1 . . . . . . . . 6555 1 749 . 1 1 73 73 HIS N N 15 121.440 0.300 . 1 . . . . . . . . 6555 1 750 . 1 1 73 73 HIS H H 1 8.346 0.010 . 1 . . . . . . . . 6555 1 751 . 1 1 73 73 HIS CA C 13 53.420 0.300 . 1 . . . . . . . . 6555 1 752 . 1 1 73 73 HIS HA H 1 4.900 0.010 . 1 . . . . . . . . 6555 1 753 . 1 1 73 73 HIS CB C 13 29.800 0.300 . 1 . . . . . . . . 6555 1 754 . 1 1 73 73 HIS HB2 H 1 2.906 0.010 . 2 . . . . . . . . 6555 1 755 . 1 1 73 73 HIS HB3 H 1 3.117 0.010 . 2 . . . . . . . . 6555 1 756 . 1 1 73 73 HIS C C 13 172.410 0.300 . 1 . . . . . . . . 6555 1 757 . 1 1 74 74 PRO CD C 13 50.226 0.300 . 1 . . . . . . . . 6555 1 758 . 1 1 74 74 PRO CA C 13 61.184 0.300 . 1 . . . . . . . . 6555 1 759 . 1 1 74 74 PRO HA H 1 3.633 0.010 . 1 . . . . . . . . 6555 1 760 . 1 1 74 74 PRO CB C 13 29.915 0.300 . 1 . . . . . . . . 6555 1 761 . 1 1 74 74 PRO HB2 H 1 1.153 0.010 . 2 . . . . . . . . 6555 1 762 . 1 1 74 74 PRO HB3 H 1 1.322 0.010 . 2 . . . . . . . . 6555 1 763 . 1 1 74 74 PRO CG C 13 26.853 0.300 . 1 . . . . . . . . 6555 1 764 . 1 1 74 74 PRO HG2 H 1 1.384 0.010 . 2 . . . . . . . . 6555 1 765 . 1 1 74 74 PRO HG3 H 1 1.753 0.010 . 2 . . . . . . . . 6555 1 766 . 1 1 74 74 PRO HD2 H 1 3.329 0.010 . 1 . . . . . . . . 6555 1 767 . 1 1 74 74 PRO HD3 H 1 3.329 0.010 . 1 . . . . . . . . 6555 1 768 . 1 1 75 75 PRO CD C 13 49.995 0.300 . 1 . . . . . . . . 6555 1 769 . 1 1 75 75 PRO CA C 13 62.480 0.300 . 1 . . . . . . . . 6555 1 770 . 1 1 75 75 PRO HA H 1 4.815 0.010 . 1 . . . . . . . . 6555 1 771 . 1 1 75 75 PRO CB C 13 34.170 0.300 . 1 . . . . . . . . 6555 1 772 . 1 1 75 75 PRO HD2 H 1 3.132 0.010 . 2 . . . . . . . . 6555 1 773 . 1 1 75 75 PRO HD3 H 1 2.210 0.010 . 2 . . . . . . . . 6555 1 774 . 1 1 76 76 GLU N N 15 121.780 0.300 . 1 . . . . . . . . 6555 1 775 . 1 1 76 76 GLU H H 1 8.458 0.010 . 1 . . . . . . . . 6555 1 776 . 1 1 76 76 GLU HA H 1 4.154 0.010 . 1 . . . . . . . . 6555 1 777 . 1 1 77 77 PRO CD C 13 50.525 0.300 . 1 . . . . . . . . 6555 1 778 . 1 1 77 77 PRO CA C 13 63.198 0.300 . 1 . . . . . . . . 6555 1 779 . 1 1 77 77 PRO HA H 1 4.442 0.010 . 1 . . . . . . . . 6555 1 780 . 1 1 77 77 PRO CB C 13 32.090 0.300 . 1 . . . . . . . . 6555 1 781 . 1 1 77 77 PRO HB2 H 1 1.865 0.010 . 2 . . . . . . . . 6555 1 782 . 1 1 77 77 PRO HB3 H 1 2.292 0.010 . 2 . . . . . . . . 6555 1 783 . 1 1 77 77 PRO CG C 13 27.340 0.300 . 1 . . . . . . . . 6555 1 784 . 1 1 77 77 PRO HG2 H 1 2.031 0.010 . 2 . . . . . . . . 6555 1 785 . 1 1 77 77 PRO HG3 H 1 2.026 0.010 . 2 . . . . . . . . 6555 1 786 . 1 1 77 77 PRO HD2 H 1 3.668 0.010 . 2 . . . . . . . . 6555 1 787 . 1 1 77 77 PRO HD3 H 1 3.822 0.010 . 2 . . . . . . . . 6555 1 788 . 1 1 77 77 PRO C C 13 177.040 0.300 . 1 . . . . . . . . 6555 1 789 . 1 1 78 78 ILE N N 15 121.930 0.300 . 1 . . . . . . . . 6555 1 790 . 1 1 78 78 ILE H H 1 8.340 0.010 . 1 . . . . . . . . 6555 1 791 . 1 1 78 78 ILE CA C 13 61.205 0.300 . 1 . . . . . . . . 6555 1 792 . 1 1 78 78 ILE HA H 1 4.112 0.010 . 1 . . . . . . . . 6555 1 793 . 1 1 78 78 ILE CB C 13 38.801 0.300 . 1 . . . . . . . . 6555 1 794 . 1 1 78 78 ILE HB H 1 1.842 0.010 . 1 . . . . . . . . 6555 1 795 . 1 1 78 78 ILE HG21 H 1 0.934 0.010 . 1 . . . . . . . . 6555 1 796 . 1 1 78 78 ILE HG22 H 1 0.934 0.010 . 1 . . . . . . . . 6555 1 797 . 1 1 78 78 ILE HG23 H 1 0.934 0.010 . 1 . . . . . . . . 6555 1 798 . 1 1 78 78 ILE CG2 C 13 17.590 0.300 . 1 . . . . . . . . 6555 1 799 . 1 1 78 78 ILE CG1 C 13 27.571 0.300 . 1 . . . . . . . . 6555 1 800 . 1 1 78 78 ILE HG12 H 1 1.193 0.010 . 2 . . . . . . . . 6555 1 801 . 1 1 78 78 ILE HG13 H 1 1.595 0.010 . 2 . . . . . . . . 6555 1 802 . 1 1 78 78 ILE HD11 H 1 0.920 0.010 . 1 . . . . . . . . 6555 1 803 . 1 1 78 78 ILE HD12 H 1 0.920 0.010 . 1 . . . . . . . . 6555 1 804 . 1 1 78 78 ILE HD13 H 1 0.920 0.010 . 1 . . . . . . . . 6555 1 805 . 1 1 78 78 ILE CD1 C 13 13.157 0.300 . 1 . . . . . . . . 6555 1 806 . 1 1 78 78 ILE C C 13 176.040 0.300 . 1 . . . . . . . . 6555 1 807 . 1 1 79 79 ALA N N 15 128.610 0.300 . 1 . . . . . . . . 6555 1 808 . 1 1 79 79 ALA H H 1 8.400 0.010 . 1 . . . . . . . . 6555 1 809 . 1 1 79 79 ALA CA C 13 52.251 0.300 . 1 . . . . . . . . 6555 1 810 . 1 1 79 79 ALA HA H 1 4.282 0.010 . 1 . . . . . . . . 6555 1 811 . 1 1 79 79 ALA HB1 H 1 1.363 0.010 . 1 . . . . . . . . 6555 1 812 . 1 1 79 79 ALA HB2 H 1 1.363 0.010 . 1 . . . . . . . . 6555 1 813 . 1 1 79 79 ALA HB3 H 1 1.363 0.010 . 1 . . . . . . . . 6555 1 814 . 1 1 79 79 ALA CB C 13 19.104 0.300 . 1 . . . . . . . . 6555 1 815 . 1 1 79 79 ALA C C 13 177.240 0.300 . 1 . . . . . . . . 6555 1 816 . 1 1 80 80 ALA N N 15 123.710 0.300 . 1 . . . . . . . . 6555 1 817 . 1 1 80 80 ALA H H 1 8.277 0.010 . 1 . . . . . . . . 6555 1 818 . 1 1 80 80 ALA CA C 13 52.251 0.300 . 1 . . . . . . . . 6555 1 819 . 1 1 80 80 ALA HA H 1 4.280 0.010 . 1 . . . . . . . . 6555 1 820 . 1 1 80 80 ALA HB1 H 1 1.365 0.010 . 1 . . . . . . . . 6555 1 821 . 1 1 80 80 ALA HB2 H 1 1.365 0.010 . 1 . . . . . . . . 6555 1 822 . 1 1 80 80 ALA HB3 H 1 1.365 0.010 . 1 . . . . . . . . 6555 1 823 . 1 1 80 80 ALA CB C 13 19.104 0.300 . 1 . . . . . . . . 6555 1 824 . 1 1 80 80 ALA C C 13 171.950 0.300 . 1 . . . . . . . . 6555 1 825 . 1 1 81 81 ALA N N 15 123.750 0.300 . 1 . . . . . . . . 6555 1 826 . 1 1 81 81 ALA H H 1 8.325 0.010 . 1 . . . . . . . . 6555 1 827 . 1 1 81 81 ALA CA C 13 52.251 0.300 . 1 . . . . . . . . 6555 1 828 . 1 1 81 81 ALA HA H 1 4.282 0.010 . 1 . . . . . . . . 6555 1 829 . 1 1 81 81 ALA HB1 H 1 1.363 0.010 . 1 . . . . . . . . 6555 1 830 . 1 1 81 81 ALA HB2 H 1 1.363 0.010 . 1 . . . . . . . . 6555 1 831 . 1 1 81 81 ALA HB3 H 1 1.363 0.010 . 1 . . . . . . . . 6555 1 832 . 1 1 81 81 ALA CB C 13 19.122 0.300 . 1 . . . . . . . . 6555 1 833 . 1 1 81 81 ALA C C 13 178.320 0.300 . 1 . . . . . . . . 6555 1 834 . 1 1 82 82 ALA N N 15 109.010 0.300 . 1 . . . . . . . . 6555 1 835 . 1 1 82 82 ALA H H 1 8.391 0.010 . 1 . . . . . . . . 6555 1 836 . 1 1 82 82 ALA CA C 13 45.360 0.300 . 1 . . . . . . . . 6555 1 837 . 1 1 82 82 ALA HA H 1 3.984 0.010 . 1 . . . . . . . . 6555 1 838 . 1 1 82 82 ALA C C 13 173.490 0.300 . 1 . . . . . . . . 6555 1 stop_ save_