data_18586 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18586 _Entry.Title ; Solution structures of Miz-1 zinc fingers 8 to 10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-10 _Entry.Accession_date 2012-07-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Mikael Bedard . . . 18586 2 Loika Maltais . . . 18586 3 Marie-Eve Beaulieu . . . 18586 4 David Bernard . . . 18586 5 Pierre Lavigne . . . 18586 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18586 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biochemistry department of Universite de Sherbrooke' . 18586 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'C2H2 zinc finger' . 18586 'classical zinc finger' . 18586 Miz-1 . 18586 ZBTB17 . 18586 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18586 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 316 18586 '15N chemical shifts' 77 18586 '1H chemical shifts' 484 18586 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-19 2012-07-10 update BMRB 'update entry citation' 18586 1 . . 2013-07-16 2012-07-10 original author 'original release' 18586 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LVR 'BMRB Entry Tracking System' 18586 PDB 2LVT 'BMRB Entry Tracking System' 18586 PDB 2LVU 'BMRB Entry Tracking System' 18586 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18586 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22986688 _Citation.Full_citation . _Citation.Title 'NMR structure note: solution structure of human Miz-1 zinc fingers 8 to 10.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 54 _Citation.Journal_issue 3 _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 317 _Citation.Page_last 323 _Citation.Year 2012 _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 Mikael Bedard . . . 18586 1 2 Loika Maltais . . . 18586 1 3 Marie-Eve Beaulieu . . . 18586 1 4 Josee Bilodeau . . . 18586 1 5 David Bernard . . . 18586 1 6 Pierre Lavigne . . . 18586 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18586 _Assembly.ID 1 _Assembly.Name MS1 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 9512.0695 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Miz8-10 1 $Miz8-10 A . yes native no no . . . 18586 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 18586 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Miz8-10 _Entity.Sf_category entity _Entity.Sf_framecode Miz8-10 _Entity.Entry_ID 18586 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Miz8-10 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKPYVCIHCQRQFADPGALQ RHVRIHTGEKPCQCVMCGKA FTQASSLIAHVRQHTGEKPY VCERCGKRFVQSSQLANHIR HHD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9512.0695 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q13105 . Q13105 . . . . . . . . . . . . . . 18586 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 . 18586 1 2 . LYS . 18586 1 3 . PRO . 18586 1 4 . TYR . 18586 1 5 . VAL . 18586 1 6 . CYS . 18586 1 7 . ILE . 18586 1 8 . HIS . 18586 1 9 . CYS . 18586 1 10 . GLN . 18586 1 11 . ARG . 18586 1 12 . GLN . 18586 1 13 . PHE . 18586 1 14 . ALA . 18586 1 15 . ASP . 18586 1 16 . PRO . 18586 1 17 . GLY . 18586 1 18 . ALA . 18586 1 19 . LEU . 18586 1 20 . GLN . 18586 1 21 . ARG . 18586 1 22 . HIS . 18586 1 23 . VAL . 18586 1 24 . ARG . 18586 1 25 . ILE . 18586 1 26 . HIS . 18586 1 27 . THR . 18586 1 28 . GLY . 18586 1 29 . GLU . 18586 1 30 . LYS . 18586 1 31 . PRO . 18586 1 32 . CYS . 18586 1 33 . GLN . 18586 1 34 . CYS . 18586 1 35 . VAL . 18586 1 36 . MET . 18586 1 37 . CYS . 18586 1 38 . GLY . 18586 1 39 . LYS . 18586 1 40 . ALA . 18586 1 41 . PHE . 18586 1 42 . THR . 18586 1 43 . GLN . 18586 1 44 . ALA . 18586 1 45 . SER . 18586 1 46 . SER . 18586 1 47 . LEU . 18586 1 48 . ILE . 18586 1 49 . ALA . 18586 1 50 . HIS . 18586 1 51 . VAL . 18586 1 52 . ARG . 18586 1 53 . GLN . 18586 1 54 . HIS . 18586 1 55 . THR . 18586 1 56 . GLY . 18586 1 57 . GLU . 18586 1 58 . LYS . 18586 1 59 . PRO . 18586 1 60 . TYR . 18586 1 61 . VAL . 18586 1 62 . CYS . 18586 1 63 . GLU . 18586 1 64 . ARG . 18586 1 65 . CYS . 18586 1 66 . GLY . 18586 1 67 . LYS . 18586 1 68 . ARG . 18586 1 69 . PHE . 18586 1 70 . VAL . 18586 1 71 . GLN . 18586 1 72 . SER . 18586 1 73 . SER . 18586 1 74 . GLN . 18586 1 75 . LEU . 18586 1 76 . ALA . 18586 1 77 . ASN . 18586 1 78 . HIS . 18586 1 79 . ILE . 18586 1 80 . ARG . 18586 1 81 . HIS . 18586 1 82 . HIS . 18586 1 83 . ASP . 18586 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 18586 1 . LYS 2 2 18586 1 . PRO 3 3 18586 1 . TYR 4 4 18586 1 . VAL 5 5 18586 1 . CYS 6 6 18586 1 . ILE 7 7 18586 1 . HIS 8 8 18586 1 . CYS 9 9 18586 1 . GLN 10 10 18586 1 . ARG 11 11 18586 1 . GLN 12 12 18586 1 . PHE 13 13 18586 1 . ALA 14 14 18586 1 . ASP 15 15 18586 1 . PRO 16 16 18586 1 . GLY 17 17 18586 1 . ALA 18 18 18586 1 . LEU 19 19 18586 1 . GLN 20 20 18586 1 . ARG 21 21 18586 1 . HIS 22 22 18586 1 . VAL 23 23 18586 1 . ARG 24 24 18586 1 . ILE 25 25 18586 1 . HIS 26 26 18586 1 . THR 27 27 18586 1 . GLY 28 28 18586 1 . GLU 29 29 18586 1 . LYS 30 30 18586 1 . PRO 31 31 18586 1 . CYS 32 32 18586 1 . GLN 33 33 18586 1 . CYS 34 34 18586 1 . VAL 35 35 18586 1 . MET 36 36 18586 1 . CYS 37 37 18586 1 . GLY 38 38 18586 1 . LYS 39 39 18586 1 . ALA 40 40 18586 1 . PHE 41 41 18586 1 . THR 42 42 18586 1 . GLN 43 43 18586 1 . ALA 44 44 18586 1 . SER 45 45 18586 1 . SER 46 46 18586 1 . LEU 47 47 18586 1 . ILE 48 48 18586 1 . ALA 49 49 18586 1 . HIS 50 50 18586 1 . VAL 51 51 18586 1 . ARG 52 52 18586 1 . GLN 53 53 18586 1 . HIS 54 54 18586 1 . THR 55 55 18586 1 . GLY 56 56 18586 1 . GLU 57 57 18586 1 . LYS 58 58 18586 1 . PRO 59 59 18586 1 . TYR 60 60 18586 1 . VAL 61 61 18586 1 . CYS 62 62 18586 1 . GLU 63 63 18586 1 . ARG 64 64 18586 1 . CYS 65 65 18586 1 . GLY 66 66 18586 1 . LYS 67 67 18586 1 . ARG 68 68 18586 1 . PHE 69 69 18586 1 . VAL 70 70 18586 1 . GLN 71 71 18586 1 . SER 72 72 18586 1 . SER 73 73 18586 1 . GLN 74 74 18586 1 . LEU 75 75 18586 1 . ALA 76 76 18586 1 . ASN 77 77 18586 1 . HIS 78 78 18586 1 . ILE 79 79 18586 1 . ARG 80 80 18586 1 . HIS 81 81 18586 1 . HIS 82 82 18586 1 . ASP 83 83 18586 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18586 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 18586 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18586 2 ZN 'Three letter code' 18586 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 18586 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 18586 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 18586 _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 $Miz8-10 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . ZBTB17 . . . . 18586 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 18586 _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 $Miz8-10 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'BL21 star (DE3)' . . . . . . . . . . . . . . . pET-3a . . . ; Total Miz8-10 sequence: MKPYVCIHCQRQFADPGALQRHVRIHTGEKPCQCVMCGKAFTQASSLIAHVRQHTGEKPYVCERCGKRFVQSSQLANHIRHHD ; . . 18586 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 18586 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 18586 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18586 ZN [Zn++] SMILES CACTVS 3.341 18586 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18586 ZN [Zn+2] SMILES ACDLabs 10.04 18586 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18586 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18586 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 18586 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18586 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 ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18586 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-Miz8-10 _Sample.Sf_category sample _Sample.Sf_framecode sample-Miz8-10 _Sample.Entry_ID 18586 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Miz8-10 '[U-13C; U-15N]' . . 1 $Miz8-10 . . . 0.75 1.00 mM . . . . 18586 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18586 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 18586 1 pH 6.5 . pH 18586 1 pressure 1 . atm 18586 1 temperature 298 . K 18586 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18586 _Software.ID 1 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nilges, Rieping, Habeck, Bardiaux, Bernard and Malliavin' . . 18586 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18586 1 'structure calculation' 18586 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18586 _Software.ID 2 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18586 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18586 2 'structure calculation' 18586 2 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18586 _Software.ID 3 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 18586 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assigment' 18586 3 'data analysis' 18586 3 stop_ save_ save_DANGLE _Software.Sf_category software _Software.Sf_framecode DANGLE _Software.Entry_ID 18586 _Software.ID 4 _Software.Name DANGLE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18586 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18586 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18586 _Software.ID 5 _Software.Name NMRPipe _Software.Version 7.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18586 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18586 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18586 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18586 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18586 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 18586 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 3 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 4 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 5 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 6 '3D C(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 7 '3D H(CCO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 8 '3D HCCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 9 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 10 '3D 1H-13C NOESY aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 11 '3D 1H-13C NOESY aromatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 12 '3D HNHA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample-Miz8-10 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18586 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18586 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 $spectrometer_1 _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18586 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18586 1 H 1 water protons . . . . ppm 4.66 internal indirect 1.000000000 . . . . . . . . . 18586 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18586 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18586 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample-Miz8-10 isotropic 18586 1 2 '2D 1H-13C HSQC' 1 $sample-Miz8-10 isotropic 18586 1 3 '3D CBCA(CO)NH' 1 $sample-Miz8-10 isotropic 18586 1 4 '3D HNCACB' 1 $sample-Miz8-10 isotropic 18586 1 5 '3D HNCO' 1 $sample-Miz8-10 isotropic 18586 1 6 '3D C(CO)NH' 1 $sample-Miz8-10 isotropic 18586 1 7 '3D H(CCO)NH' 1 $sample-Miz8-10 isotropic 18586 1 8 '3D HCCH-TOCSY' 1 $sample-Miz8-10 isotropic 18586 1 9 '3D 1H-15N NOESY' 1 $sample-Miz8-10 isotropic 18586 1 10 '3D 1H-13C NOESY aliphatic' 1 $sample-Miz8-10 isotropic 18586 1 11 '3D 1H-13C NOESY aromatic' 1 $sample-Miz8-10 isotropic 18586 1 12 '3D HNHA' 1 $sample-Miz8-10 isotropic 18586 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 3 3 PRO HA H 1 4.187 0.013 . 1 . 779 . A 3 PRO HA . 18586 1 2 . 1 1 3 3 PRO HB2 H 1 1.233 0.003 . 2 . 796 . A 3 PRO HB2 . 18586 1 3 . 1 1 3 3 PRO HB3 H 1 1.904 0.011 . 2 . 795 . A 3 PRO HB3 . 18586 1 4 . 1 1 3 3 PRO HG2 H 1 1.551 0.009 . 2 . 783 . A 3 PRO HG2 . 18586 1 5 . 1 1 3 3 PRO HG3 H 1 1.743 0.028 . 2 . 782 . A 3 PRO HG3 . 18586 1 6 . 1 1 3 3 PRO HD2 H 1 3.596 0.006 . 2 . 781 . A 3 PRO HD2 . 18586 1 7 . 1 1 3 3 PRO HD3 H 1 3.667 0.022 . 2 . 780 . A 3 PRO HD3 . 18586 1 8 . 1 1 3 3 PRO C C 13 176.021 0.2 . 1 . 315 . A 3 PRO C . 18586 1 9 . 1 1 3 3 PRO CA C 13 63.467 0.033 . 1 . 67 . A 3 PRO CA . 18586 1 10 . 1 1 3 3 PRO CB C 13 32.306 0.069 . 1 . 68 . A 3 PRO CB . 18586 1 11 . 1 1 3 3 PRO CG C 13 26.582 0.016 . 1 . 392 . A 3 PRO CG . 18586 1 12 . 1 1 3 3 PRO CD C 13 49.929 0.034 . 1 . 391 . A 3 PRO CD . 18586 1 13 . 1 1 4 4 TYR H H 1 7.733 0.008 . 1 . 63 . A 4 TYR H . 18586 1 14 . 1 1 4 4 TYR HA H 1 4.500 0.011 . 1 . 469 . A 4 TYR HA . 18586 1 15 . 1 1 4 4 TYR HB2 H 1 2.734 0.011 . 2 . 624 . A 4 TYR HB2 . 18586 1 16 . 1 1 4 4 TYR HB3 H 1 2.861 0.004 . 2 . 623 . A 4 TYR HB3 . 18586 1 17 . 1 1 4 4 TYR HD1 H 1 6.878 0.009 . 3 . 859 . A 4 TYR HD1 . 18586 1 18 . 1 1 4 4 TYR HD2 H 1 6.878 0.009 . 3 . 859 . A 4 TYR HD2 . 18586 1 19 . 1 1 4 4 TYR C C 13 174.332 0.2 . 1 . 316 . A 4 TYR C . 18586 1 20 . 1 1 4 4 TYR CA C 13 57.954 0.034 . 1 . 65 . A 4 TYR CA . 18586 1 21 . 1 1 4 4 TYR CB C 13 38.475 0.034 . 1 . 66 . A 4 TYR CB . 18586 1 22 . 1 1 4 4 TYR CD1 C 13 136.107 0.009 . 3 . 868 . A 4 TYR CD1 . 18586 1 23 . 1 1 4 4 TYR CD2 C 13 136.107 0.009 . 3 . 868 . A 4 TYR CD2 . 18586 1 24 . 1 1 4 4 TYR N N 15 118.693 0.043 . 1 . 64 . A 4 TYR N . 18586 1 25 . 1 1 5 5 VAL H H 1 8.420 0.008 . 1 . 69 . A 5 VAL H . 18586 1 26 . 1 1 5 5 VAL HA H 1 4.634 0.009 . 1 . 470 . A 5 VAL HA . 18586 1 27 . 1 1 5 5 VAL HB H 1 1.712 0.011 . 1 . 625 . A 5 VAL HB . 18586 1 28 . 1 1 5 5 VAL HG11 H 1 0.640 0.011 . 2 . 627 . A 5 VAL HG11 . 18586 1 29 . 1 1 5 5 VAL HG12 H 1 0.640 0.011 . 2 . 627 . A 5 VAL HG12 . 18586 1 30 . 1 1 5 5 VAL HG13 H 1 0.640 0.011 . 2 . 627 . A 5 VAL HG13 . 18586 1 31 . 1 1 5 5 VAL HG21 H 1 0.653 0.012 . 2 . 626 . A 5 VAL HG21 . 18586 1 32 . 1 1 5 5 VAL HG22 H 1 0.653 0.012 . 2 . 626 . A 5 VAL HG22 . 18586 1 33 . 1 1 5 5 VAL HG23 H 1 0.653 0.012 . 2 . 626 . A 5 VAL HG23 . 18586 1 34 . 1 1 5 5 VAL C C 13 174.141 0.2 . 1 . 317 . A 5 VAL C . 18586 1 35 . 1 1 5 5 VAL CA C 13 60.269 0.012 . 1 . 71 . A 5 VAL CA . 18586 1 36 . 1 1 5 5 VAL CB C 13 34.830 0.027 . 1 . 72 . A 5 VAL CB . 18586 1 37 . 1 1 5 5 VAL CG1 C 13 20.921 0.2 . 1 . 708 . A 5 VAL CG1 . 18586 1 38 . 1 1 5 5 VAL CG2 C 13 20.921 0.2 . 1 . 709 . A 5 VAL CG2 . 18586 1 39 . 1 1 5 5 VAL N N 15 123.592 0.033 . 1 . 70 . A 5 VAL N . 18586 1 40 . 1 1 6 6 CYS H H 1 9.004 0.005 . 1 . 73 . A 6 CYS H . 18586 1 41 . 1 1 6 6 CYS HA H 1 4.486 0.015 . 1 . 471 . A 6 CYS HA . 18586 1 42 . 1 1 6 6 CYS HB2 H 1 2.747 0.016 . 1 . 713 . A 6 CYS HB2 . 18586 1 43 . 1 1 6 6 CYS HB3 H 1 3.281 0.015 . 1 . 712 . A 6 CYS HB3 . 18586 1 44 . 1 1 6 6 CYS C C 13 177.123 0.2 . 1 . 318 . A 6 CYS C . 18586 1 45 . 1 1 6 6 CYS CA C 13 59.271 0.045 . 1 . 75 . A 6 CYS CA . 18586 1 46 . 1 1 6 6 CYS CB C 13 29.754 0.045 . 1 . 76 . A 6 CYS CB . 18586 1 47 . 1 1 6 6 CYS N N 15 128.449 0.031 . 1 . 74 . A 6 CYS N . 18586 1 48 . 1 1 7 7 ILE H H 1 8.658 0.006 . 1 . 77 . A 7 ILE H . 18586 1 49 . 1 1 7 7 ILE HA H 1 3.929 0.015 . 1 . 472 . A 7 ILE HA . 18586 1 50 . 1 1 7 7 ILE HB H 1 1.710 0.009 . 1 . 549 . A 7 ILE HB . 18586 1 51 . 1 1 7 7 ILE HG12 H 1 0.968 0.007 . 1 . 555 . A 7 ILE HG12 . 18586 1 52 . 1 1 7 7 ILE HG13 H 1 0.968 0.007 . 1 . 554 . A 7 ILE HG13 . 18586 1 53 . 1 1 7 7 ILE HG21 H 1 0.658 0.007 . 1 . 552 . A 7 ILE HG21 . 18586 1 54 . 1 1 7 7 ILE HG22 H 1 0.658 0.007 . 1 . 552 . A 7 ILE HG22 . 18586 1 55 . 1 1 7 7 ILE HG23 H 1 0.658 0.007 . 1 . 552 . A 7 ILE HG23 . 18586 1 56 . 1 1 7 7 ILE HD11 H 1 0.597 0.004 . 1 . 553 . A 7 ILE HD11 . 18586 1 57 . 1 1 7 7 ILE HD12 H 1 0.597 0.004 . 1 . 553 . A 7 ILE HD12 . 18586 1 58 . 1 1 7 7 ILE HD13 H 1 0.597 0.004 . 1 . 553 . A 7 ILE HD13 . 18586 1 59 . 1 1 7 7 ILE C C 13 175.653 0.2 . 1 . 319 . A 7 ILE C . 18586 1 60 . 1 1 7 7 ILE CA C 13 63.258 0.023 . 1 . 79 . A 7 ILE CA . 18586 1 61 . 1 1 7 7 ILE CB C 13 37.975 0.06 . 1 . 80 . A 7 ILE CB . 18586 1 62 . 1 1 7 7 ILE CG1 C 13 26.684 0.059 . 1 . 395 . A 7 ILE CG1 . 18586 1 63 . 1 1 7 7 ILE CG2 C 13 17.445 0.056 . 1 . 396 . A 7 ILE CG2 . 18586 1 64 . 1 1 7 7 ILE CD1 C 13 13.836 0.09 . 1 . 397 . A 7 ILE CD1 . 18586 1 65 . 1 1 7 7 ILE N N 15 128.379 0.044 . 1 . 78 . A 7 ILE N . 18586 1 66 . 1 1 8 8 HIS H H 1 8.502 0.011 . 1 . 81 . A 8 HIS H . 18586 1 67 . 1 1 8 8 HIS HA H 1 4.238 0.017 . 1 . 473 . A 8 HIS HA . 18586 1 68 . 1 1 8 8 HIS HB2 H 1 1.802 0.011 . 1 . 629 . A 8 HIS HB2 . 18586 1 69 . 1 1 8 8 HIS HB3 H 1 2.231 0.015 . 1 . 628 . A 8 HIS HB3 . 18586 1 70 . 1 1 8 8 HIS C C 13 176.780 0.2 . 1 . 320 . A 8 HIS C . 18586 1 71 . 1 1 8 8 HIS CA C 13 57.836 0.054 . 1 . 83 . A 8 HIS CA . 18586 1 72 . 1 1 8 8 HIS CB C 13 29.345 0.03 . 1 . 84 . A 8 HIS CB . 18586 1 73 . 1 1 8 8 HIS N N 15 121.674 0.03 . 1 . 82 . A 8 HIS N . 18586 1 74 . 1 1 9 9 CYS H H 1 7.942 0.007 . 1 . 123 . A 9 CYS H . 18586 1 75 . 1 1 9 9 CYS HA H 1 5.041 0.018 . 1 . 474 . A 9 CYS HA . 18586 1 76 . 1 1 9 9 CYS HB2 H 1 2.745 0.012 . 2 . 690 . A 9 CYS HB2 . 18586 1 77 . 1 1 9 9 CYS HB3 H 1 3.346 0.014 . 2 . 689 . A 9 CYS HB3 . 18586 1 78 . 1 1 9 9 CYS C C 13 174.989 0.2 . 1 . 321 . A 9 CYS C . 18586 1 79 . 1 1 9 9 CYS CA C 13 58.494 0.016 . 1 . 125 . A 9 CYS CA . 18586 1 80 . 1 1 9 9 CYS CB C 13 32.209 0.03 . 1 . 126 . A 9 CYS CB . 18586 1 81 . 1 1 9 9 CYS N N 15 115.764 0.035 . 1 . 124 . A 9 CYS N . 18586 1 82 . 1 1 10 10 GLN H H 1 8.191 0.006 . 1 . 127 . A 10 GLN H . 18586 1 83 . 1 1 10 10 GLN HA H 1 3.880 0.015 . 1 . 475 . A 10 GLN HA . 18586 1 84 . 1 1 10 10 GLN HB2 H 1 2.189 0.003 . 2 . 633 . A 10 GLN HB2 . 18586 1 85 . 1 1 10 10 GLN HB3 H 1 2.333 0.003 . 2 . 632 . A 10 GLN HB3 . 18586 1 86 . 1 1 10 10 GLN HG2 H 1 2.115 0.013 . 1 . 630 . A 10 GLN HG2 . 18586 1 87 . 1 1 10 10 GLN HG3 H 1 2.115 0.013 . 1 . 631 . A 10 GLN HG3 . 18586 1 88 . 1 1 10 10 GLN HE21 H 1 6.363 0.004 . 1 . 847 . A 10 GLN HE21 . 18586 1 89 . 1 1 10 10 GLN HE22 H 1 7.092 0.003 . 1 . 846 . A 10 GLN HE22 . 18586 1 90 . 1 1 10 10 GLN C C 13 174.724 0.2 . 1 . 322 . A 10 GLN C . 18586 1 91 . 1 1 10 10 GLN CA C 13 58.438 0.035 . 1 . 129 . A 10 GLN CA . 18586 1 92 . 1 1 10 10 GLN CB C 13 25.356 0.013 . 1 . 130 . A 10 GLN CB . 18586 1 93 . 1 1 10 10 GLN CG C 13 34.322 0.035 . 1 . 398 . A 10 GLN CG . 18586 1 94 . 1 1 10 10 GLN N N 15 116.329 0.021 . 1 . 128 . A 10 GLN N . 18586 1 95 . 1 1 10 10 GLN NE2 N 15 111.990 0.022 . 1 . 848 . A 10 GLN NE2 . 18586 1 96 . 1 1 11 11 ARG H H 1 7.844 0.007 . 1 . 131 . A 11 ARG H . 18586 1 97 . 1 1 11 11 ARG HA H 1 3.935 0.013 . 1 . 476 . A 11 ARG HA . 18586 1 98 . 1 1 11 11 ARG HB2 H 1 1.219 0.015 . 2 . 637 . A 11 ARG HB2 . 18586 1 99 . 1 1 11 11 ARG HB3 H 1 1.383 0.008 . 2 . 636 . A 11 ARG HB3 . 18586 1 100 . 1 1 11 11 ARG HG2 H 1 1.724 0.011 . 1 . 873 . A 11 ARG HG2 . 18586 1 101 . 1 1 11 11 ARG HG3 H 1 1.724 0.011 . 1 . 874 . A 11 ARG HG3 . 18586 1 102 . 1 1 11 11 ARG HD2 H 1 2.789 0.007 . 2 . 806 . A 11 ARG HD2 . 18586 1 103 . 1 1 11 11 ARG HD3 H 1 3.001 0.011 . 2 . 634 . A 11 ARG HD3 . 18586 1 104 . 1 1 11 11 ARG C C 13 174.125 0.2 . 1 . 323 . A 11 ARG C . 18586 1 105 . 1 1 11 11 ARG CA C 13 57.912 0.025 . 1 . 133 . A 11 ARG CA . 18586 1 106 . 1 1 11 11 ARG CB C 13 31.307 0.048 . 1 . 134 . A 11 ARG CB . 18586 1 107 . 1 1 11 11 ARG CG C 13 28.383 0.2 . 1 . 400 . A 11 ARG CG . 18586 1 108 . 1 1 11 11 ARG CD C 13 43.622 0.2 . 1 . 399 . A 11 ARG CD . 18586 1 109 . 1 1 11 11 ARG N N 15 121.213 0.028 . 1 . 132 . A 11 ARG N . 18586 1 110 . 1 1 12 12 GLN H H 1 7.860 0.007 . 1 . 135 . A 12 GLN H . 18586 1 111 . 1 1 12 12 GLN HA H 1 4.856 0.014 . 1 . 477 . A 12 GLN HA . 18586 1 112 . 1 1 12 12 GLN HB2 H 1 1.630 0.013 . 2 . 591 . A 12 GLN HB2 . 18586 1 113 . 1 1 12 12 GLN HB3 H 1 1.758 0.005 . 2 . 590 . A 12 GLN HB3 . 18586 1 114 . 1 1 12 12 GLN HG2 H 1 2.031 0.01 . 2 . 589 . A 12 GLN HG2 . 18586 1 115 . 1 1 12 12 GLN HG3 H 1 2.255 0.016 . 2 . 588 . A 12 GLN HG3 . 18586 1 116 . 1 1 12 12 GLN HE21 H 1 6.637 0.008 . 1 . 850 . A 12 GLN HE21 . 18586 1 117 . 1 1 12 12 GLN HE22 H 1 7.488 0.003 . 1 . 849 . A 12 GLN HE22 . 18586 1 118 . 1 1 12 12 GLN C C 13 175.080 0.2 . 1 . 324 . A 12 GLN C . 18586 1 119 . 1 1 12 12 GLN CA C 13 54.345 0.059 . 1 . 137 . A 12 GLN CA . 18586 1 120 . 1 1 12 12 GLN CB C 13 31.148 0.069 . 1 . 138 . A 12 GLN CB . 18586 1 121 . 1 1 12 12 GLN CG C 13 33.754 0.048 . 1 . 401 . A 12 GLN CG . 18586 1 122 . 1 1 12 12 GLN N N 15 119.072 0.031 . 1 . 136 . A 12 GLN N . 18586 1 123 . 1 1 12 12 GLN NE2 N 15 111.271 0.003 . 1 . 851 . A 12 GLN NE2 . 18586 1 124 . 1 1 13 13 PHE H H 1 8.888 0.011 . 1 . 139 . A 13 PHE H . 18586 1 125 . 1 1 13 13 PHE HA H 1 4.487 0.003 . 1 . 478 . A 13 PHE HA . 18586 1 126 . 1 1 13 13 PHE HB2 H 1 2.566 0.015 . 1 . 808 . A 13 PHE HB2 . 18586 1 127 . 1 1 13 13 PHE HB3 H 1 3.133 0.012 . 1 . 807 . A 13 PHE HB3 . 18586 1 128 . 1 1 13 13 PHE HD1 H 1 7.031 0.002 . 3 . 860 . A 13 PHE HD1 . 18586 1 129 . 1 1 13 13 PHE HD2 H 1 7.031 0.002 . 3 . 860 . A 13 PHE HD2 . 18586 1 130 . 1 1 13 13 PHE C C 13 174.976 0.2 . 1 . 325 . A 13 PHE C . 18586 1 131 . 1 1 13 13 PHE CA C 13 57.278 0.019 . 1 . 141 . A 13 PHE CA . 18586 1 132 . 1 1 13 13 PHE CB C 13 43.350 0.034 . 1 . 192 . A 13 PHE CB . 18586 1 133 . 1 1 13 13 PHE CD1 C 13 135.106 0.013 . 3 . 862 . A 13 PHE CD1 . 18586 1 134 . 1 1 13 13 PHE CD2 C 13 135.106 0.013 . 3 . 862 . A 13 PHE CD2 . 18586 1 135 . 1 1 13 13 PHE N N 15 119.084 0.026 . 1 . 140 . A 13 PHE N . 18586 1 136 . 1 1 14 14 ALA H H 1 8.962 0.003 . 1 . 143 . A 14 ALA H . 18586 1 137 . 1 1 14 14 ALA HA H 1 4.432 0.014 . 1 . 609 . A 14 ALA HA . 18586 1 138 . 1 1 14 14 ALA HB1 H 1 1.444 0.01 . 1 . 610 . A 14 ALA HB1 . 18586 1 139 . 1 1 14 14 ALA HB2 H 1 1.444 0.01 . 1 . 610 . A 14 ALA HB2 . 18586 1 140 . 1 1 14 14 ALA HB3 H 1 1.444 0.01 . 1 . 610 . A 14 ALA HB3 . 18586 1 141 . 1 1 14 14 ALA C C 13 176.590 0.2 . 1 . 326 . A 14 ALA C . 18586 1 142 . 1 1 14 14 ALA CA C 13 53.149 0.044 . 1 . 145 . A 14 ALA CA . 18586 1 143 . 1 1 14 14 ALA CB C 13 19.805 0.029 . 1 . 146 . A 14 ALA CB . 18586 1 144 . 1 1 14 14 ALA N N 15 121.775 0.047 . 1 . 144 . A 14 ALA N . 18586 1 145 . 1 1 15 15 ASP H H 1 7.351 0.006 . 1 . 147 . A 15 ASP H . 18586 1 146 . 1 1 15 15 ASP HA H 1 4.737 0.02 . 1 . 479 . A 15 ASP HA . 18586 1 147 . 1 1 15 15 ASP HB2 H 1 2.565 0.014 . 2 . 601 . A 15 ASP HB2 . 18586 1 148 . 1 1 15 15 ASP HB3 H 1 2.690 0.013 . 2 . 600 . A 15 ASP HB3 . 18586 1 149 . 1 1 15 15 ASP CA C 13 51.230 0.058 . 1 . 149 . A 15 ASP CA . 18586 1 150 . 1 1 15 15 ASP CB C 13 42.660 0.014 . 1 . 150 . A 15 ASP CB . 18586 1 151 . 1 1 15 15 ASP N N 15 114.226 0.019 . 1 . 148 . A 15 ASP N . 18586 1 152 . 1 1 16 16 PRO HA H 1 3.446 0.005 . 1 . 560 . A 16 PRO HA . 18586 1 153 . 1 1 16 16 PRO HD2 H 1 3.075 0.01 . 2 . 810 . A 16 PRO HD2 . 18586 1 154 . 1 1 16 16 PRO HD3 H 1 3.614 0.063 . 2 . 809 . A 16 PRO HD3 . 18586 1 155 . 1 1 16 16 PRO C C 13 178.827 0.2 . 1 . 327 . A 16 PRO C . 18586 1 156 . 1 1 16 16 PRO CA C 13 64.165 0.026 . 1 . 91 . A 16 PRO CA . 18586 1 157 . 1 1 16 16 PRO CB C 13 31.085 0.022 . 1 . 92 . A 16 PRO CB . 18586 1 158 . 1 1 16 16 PRO CG C 13 26.784 0.2 . 1 . 402 . A 16 PRO CG . 18586 1 159 . 1 1 16 16 PRO CD C 13 49.894 0.036 . 1 . 403 . A 16 PRO CD . 18586 1 160 . 1 1 17 17 GLY H H 1 8.254 0.006 . 1 . 88 . A 17 GLY H . 18586 1 161 . 1 1 17 17 GLY HA2 H 1 3.639 0.019 . 1 . 480 . A 17 GLY HA2 . 18586 1 162 . 1 1 17 17 GLY HA3 H 1 3.639 0.019 . 1 . 481 . A 17 GLY HA3 . 18586 1 163 . 1 1 17 17 GLY C C 13 175.863 0.2 . 1 . 328 . A 17 GLY C . 18586 1 164 . 1 1 17 17 GLY CA C 13 46.690 0.027 . 1 . 90 . A 17 GLY CA . 18586 1 165 . 1 1 17 17 GLY N N 15 110.007 0.066 . 1 . 89 . A 17 GLY N . 18586 1 166 . 1 1 18 18 ALA H H 1 8.022 0.008 . 1 . 23 . A 18 ALA H . 18586 1 167 . 1 1 18 18 ALA HA H 1 3.841 0.022 . 1 . 482 . A 18 ALA HA . 18586 1 168 . 1 1 18 18 ALA HB1 H 1 1.497 0.011 . 1 . 608 . A 18 ALA HB1 . 18586 1 169 . 1 1 18 18 ALA HB2 H 1 1.497 0.011 . 1 . 608 . A 18 ALA HB2 . 18586 1 170 . 1 1 18 18 ALA HB3 H 1 1.497 0.011 . 1 . 608 . A 18 ALA HB3 . 18586 1 171 . 1 1 18 18 ALA C C 13 180.540 0.2 . 1 . 329 . A 18 ALA C . 18586 1 172 . 1 1 18 18 ALA CA C 13 54.562 0.027 . 1 . 25 . A 18 ALA CA . 18586 1 173 . 1 1 18 18 ALA CB C 13 18.794 0.027 . 1 . 26 . A 18 ALA CB . 18586 1 174 . 1 1 18 18 ALA N N 15 125.453 0.028 . 1 . 24 . A 18 ALA N . 18586 1 175 . 1 1 19 19 LEU H H 1 6.804 0.006 . 1 . 27 . A 19 LEU H . 18586 1 176 . 1 1 19 19 LEU HA H 1 3.013 0.013 . 1 . 483 . A 19 LEU HA . 18586 1 177 . 1 1 19 19 LEU HB2 H 1 1.039 0.006 . 1 . 644 . A 19 LEU HB2 . 18586 1 178 . 1 1 19 19 LEU HB3 H 1 1.731 0.011 . 1 . 643 . A 19 LEU HB3 . 18586 1 179 . 1 1 19 19 LEU HD11 H 1 0.791 0.011 . 2 . 844 . A 19 LEU HD11 . 18586 1 180 . 1 1 19 19 LEU HD12 H 1 0.791 0.011 . 2 . 844 . A 19 LEU HD12 . 18586 1 181 . 1 1 19 19 LEU HD13 H 1 0.791 0.011 . 2 . 844 . A 19 LEU HD13 . 18586 1 182 . 1 1 19 19 LEU HD21 H 1 0.879 0.023 . 2 . 843 . A 19 LEU HD21 . 18586 1 183 . 1 1 19 19 LEU HD22 H 1 0.879 0.023 . 2 . 843 . A 19 LEU HD22 . 18586 1 184 . 1 1 19 19 LEU HD23 H 1 0.879 0.023 . 2 . 843 . A 19 LEU HD23 . 18586 1 185 . 1 1 19 19 LEU C C 13 176.841 0.2 . 1 . 330 . A 19 LEU C . 18586 1 186 . 1 1 19 19 LEU CA C 13 57.723 0.029 . 1 . 29 . A 19 LEU CA . 18586 1 187 . 1 1 19 19 LEU CB C 13 40.447 0.06 . 1 . 30 . A 19 LEU CB . 18586 1 188 . 1 1 19 19 LEU CD1 C 13 23.328 0.2 . 1 . 404 . A 19 LEU CD1 . 18586 1 189 . 1 1 19 19 LEU CD2 C 13 23.328 0.2 . 1 . 642 . A 19 LEU CD2 . 18586 1 190 . 1 1 19 19 LEU N N 15 118.428 0.012 . 1 . 28 . A 19 LEU N . 18586 1 191 . 1 1 20 20 GLN H H 1 7.931 0.008 . 1 . 31 . A 20 GLN H . 18586 1 192 . 1 1 20 20 GLN HA H 1 3.790 0.014 . 1 . 484 . A 20 GLN HA . 18586 1 193 . 1 1 20 20 GLN HB2 H 1 2.027 0.014 . 2 . 648 . A 20 GLN HB2 . 18586 1 194 . 1 1 20 20 GLN HB3 H 1 2.045 0.013 . 2 . 647 . A 20 GLN HB3 . 18586 1 195 . 1 1 20 20 GLN HG2 H 1 2.210 0.002 . 2 . 646 . A 20 GLN HG2 . 18586 1 196 . 1 1 20 20 GLN HG3 H 1 2.288 0.004 . 2 . 645 . A 20 GLN HG3 . 18586 1 197 . 1 1 20 20 GLN C C 13 178.290 0.2 . 1 . 331 . A 20 GLN C . 18586 1 198 . 1 1 20 20 GLN CA C 13 58.675 0.009 . 1 . 33 . A 20 GLN CA . 18586 1 199 . 1 1 20 20 GLN CB C 13 27.969 0.006 . 1 . 34 . A 20 GLN CB . 18586 1 200 . 1 1 20 20 GLN CG C 13 33.427 0.022 . 1 . 405 . A 20 GLN CG . 18586 1 201 . 1 1 20 20 GLN N N 15 118.513 0.023 . 1 . 32 . A 20 GLN N . 18586 1 202 . 1 1 21 21 ARG H H 1 7.727 0.004 . 1 . 35 . A 21 ARG H . 18586 1 203 . 1 1 21 21 ARG HA H 1 3.822 0.011 . 1 . 485 . A 21 ARG HA . 18586 1 204 . 1 1 21 21 ARG HB2 H 1 1.661 0.006 . 2 . 814 . A 21 ARG HB2 . 18586 1 205 . 1 1 21 21 ARG HB3 H 1 1.720 0.004 . 2 . 813 . A 21 ARG HB3 . 18586 1 206 . 1 1 21 21 ARG HG2 H 1 1.360 0.008 . 1 . 876 . A 21 ARG HG2 . 18586 1 207 . 1 1 21 21 ARG HG3 H 1 1.360 0.008 . 1 . 875 . A 21 ARG HG3 . 18586 1 208 . 1 1 21 21 ARG HD2 H 1 3.010 0.003 . 2 . 812 . A 21 ARG HD2 . 18586 1 209 . 1 1 21 21 ARG HD3 H 1 3.154 0.004 . 2 . 811 . A 21 ARG HD3 . 18586 1 210 . 1 1 21 21 ARG C C 13 178.324 0.2 . 1 . 332 . A 21 ARG C . 18586 1 211 . 1 1 21 21 ARG CA C 13 58.956 0.09 . 1 . 37 . A 21 ARG CA . 18586 1 212 . 1 1 21 21 ARG CB C 13 30.353 0.003 . 1 . 38 . A 21 ARG CB . 18586 1 213 . 1 1 21 21 ARG CG C 13 28.086 0.0 . 1 . 407 . A 21 ARG CG . 18586 1 214 . 1 1 21 21 ARG CD C 13 43.232 0.012 . 1 . 406 . A 21 ARG CD . 18586 1 215 . 1 1 21 21 ARG N N 15 116.497 0.045 . 1 . 36 . A 21 ARG N . 18586 1 216 . 1 1 22 22 HIS H H 1 7.374 0.008 . 1 . 172 . A 22 HIS H . 18586 1 217 . 1 1 22 22 HIS HA H 1 4.131 0.016 . 1 . 486 . A 22 HIS HA . 18586 1 218 . 1 1 22 22 HIS HB2 H 1 2.723 0.014 . 1 . 650 . A 22 HIS HB2 . 18586 1 219 . 1 1 22 22 HIS HB3 H 1 2.911 0.011 . 1 . 649 . A 22 HIS HB3 . 18586 1 220 . 1 1 22 22 HIS HD2 H 1 6.848 0.008 . 1 . 837 . A 22 HIS HD2 . 18586 1 221 . 1 1 22 22 HIS C C 13 176.672 0.2 . 1 . 333 . A 22 HIS C . 18586 1 222 . 1 1 22 22 HIS CA C 13 59.068 0.032 . 1 . 174 . A 22 HIS CA . 18586 1 223 . 1 1 22 22 HIS CB C 13 28.490 0.025 . 1 . 175 . A 22 HIS CB . 18586 1 224 . 1 1 22 22 HIS CD2 C 13 130.313 0.0 . 1 . 836 . A 22 HIS CD2 . 18586 1 225 . 1 1 22 22 HIS N N 15 118.228 0.022 . 1 . 173 . A 22 HIS N . 18586 1 226 . 1 1 23 23 VAL H H 1 8.270 0.007 . 1 . 1 . A 23 VAL H . 18586 1 227 . 1 1 23 23 VAL HA H 1 3.494 0.018 . 1 . 653 . A 23 VAL HA . 18586 1 228 . 1 1 23 23 VAL HB H 1 2.243 0.012 . 1 . 654 . A 23 VAL HB . 18586 1 229 . 1 1 23 23 VAL HG11 H 1 1.232 0.009 . 1 . 656 . A 23 VAL HG11 . 18586 1 230 . 1 1 23 23 VAL HG12 H 1 1.232 0.009 . 1 . 656 . A 23 VAL HG12 . 18586 1 231 . 1 1 23 23 VAL HG13 H 1 1.232 0.009 . 1 . 656 . A 23 VAL HG13 . 18586 1 232 . 1 1 23 23 VAL HG21 H 1 1.232 0.009 . 1 . 655 . A 23 VAL HG21 . 18586 1 233 . 1 1 23 23 VAL HG22 H 1 1.232 0.009 . 1 . 655 . A 23 VAL HG22 . 18586 1 234 . 1 1 23 23 VAL HG23 H 1 1.232 0.009 . 1 . 655 . A 23 VAL HG23 . 18586 1 235 . 1 1 23 23 VAL C C 13 176.856 0.2 . 1 . 334 . A 23 VAL C . 18586 1 236 . 1 1 23 23 VAL CA C 13 65.990 0.054 . 1 . 3 . A 23 VAL CA . 18586 1 237 . 1 1 23 23 VAL CB C 13 31.834 0.06 . 1 . 4 . A 23 VAL CB . 18586 1 238 . 1 1 23 23 VAL CG1 C 13 21.940 0.03 . 1 . 651 . A 23 VAL CG1 . 18586 1 239 . 1 1 23 23 VAL CG2 C 13 21.940 0.03 . 1 . 652 . A 23 VAL CG2 . 18586 1 240 . 1 1 23 23 VAL N N 15 114.222 0.038 . 1 . 2 . A 23 VAL N . 18586 1 241 . 1 1 24 24 ARG H H 1 6.764 0.01 . 1 . 5 . A 24 ARG H . 18586 1 242 . 1 1 24 24 ARG HA H 1 3.974 0.005 . 1 . 488 . A 24 ARG HA . 18586 1 243 . 1 1 24 24 ARG HB2 H 1 1.741 0.0 . 1 . 879 . A 24 ARG HB2 . 18586 1 244 . 1 1 24 24 ARG HB3 H 1 1.741 0.0 . 1 . 880 . A 24 ARG HB3 . 18586 1 245 . 1 1 24 24 ARG HG2 H 1 1.550 0.003 . 2 . 882 . A 24 ARG HG2 . 18586 1 246 . 1 1 24 24 ARG HG3 H 1 1.655 0.003 . 2 . 881 . A 24 ARG HG3 . 18586 1 247 . 1 1 24 24 ARG HD2 H 1 3.061 0.006 . 1 . 877 . A 24 ARG HD2 . 18586 1 248 . 1 1 24 24 ARG HD3 H 1 3.067 0.002 . 1 . 878 . A 24 ARG HD3 . 18586 1 249 . 1 1 24 24 ARG C C 13 178.102 0.2 . 1 . 335 . A 24 ARG C . 18586 1 250 . 1 1 24 24 ARG CA C 13 57.940 0.0 . 1 . 7 . A 24 ARG CA . 18586 1 251 . 1 1 24 24 ARG CB C 13 29.865 0.005 . 1 . 8 . A 24 ARG CB . 18586 1 252 . 1 1 24 24 ARG CG C 13 27.154 0.0 . 1 . 411 . A 24 ARG CG . 18586 1 253 . 1 1 24 24 ARG CD C 13 43.555 0.2 . 1 . 410 . A 24 ARG CD . 18586 1 254 . 1 1 24 24 ARG N N 15 118.135 0.046 . 1 . 6 . A 24 ARG N . 18586 1 255 . 1 1 25 25 ILE H H 1 7.682 0.009 . 1 . 9 . A 25 ILE H . 18586 1 256 . 1 1 25 25 ILE HA H 1 3.844 0.011 . 1 . 489 . A 25 ILE HA . 18586 1 257 . 1 1 25 25 ILE HB H 1 1.589 0.009 . 1 . 602 . A 25 ILE HB . 18586 1 258 . 1 1 25 25 ILE HG12 H 1 0.763 0.018 . 1 . 604 . A 25 ILE HG12 . 18586 1 259 . 1 1 25 25 ILE HG13 H 1 0.763 0.018 . 1 . 603 . A 25 ILE HG13 . 18586 1 260 . 1 1 25 25 ILE HG21 H 1 0.455 0.005 . 1 . 606 . A 25 ILE HG21 . 18586 1 261 . 1 1 25 25 ILE HG22 H 1 0.455 0.005 . 1 . 606 . A 25 ILE HG22 . 18586 1 262 . 1 1 25 25 ILE HG23 H 1 0.455 0.005 . 1 . 606 . A 25 ILE HG23 . 18586 1 263 . 1 1 25 25 ILE HD11 H 1 0.544 0.006 . 1 . 607 . A 25 ILE HD11 . 18586 1 264 . 1 1 25 25 ILE HD12 H 1 0.544 0.006 . 1 . 607 . A 25 ILE HD12 . 18586 1 265 . 1 1 25 25 ILE HD13 H 1 0.544 0.006 . 1 . 607 . A 25 ILE HD13 . 18586 1 266 . 1 1 25 25 ILE C C 13 177.015 0.2 . 1 . 336 . A 25 ILE C . 18586 1 267 . 1 1 25 25 ILE CA C 13 62.939 0.017 . 1 . 11 . A 25 ILE CA . 18586 1 268 . 1 1 25 25 ILE CB C 13 37.491 0.025 . 1 . 12 . A 25 ILE CB . 18586 1 269 . 1 1 25 25 ILE CG1 C 13 26.244 0.058 . 1 . 412 . A 25 ILE CG1 . 18586 1 270 . 1 1 25 25 ILE CG2 C 13 16.211 0.044 . 1 . 413 . A 25 ILE CG2 . 18586 1 271 . 1 1 25 25 ILE CD1 C 13 14.433 0.014 . 1 . 414 . A 25 ILE CD1 . 18586 1 272 . 1 1 25 25 ILE N N 15 115.964 0.027 . 1 . 10 . A 25 ILE N . 18586 1 273 . 1 1 26 26 HIS H H 1 7.282 0.009 . 1 . 13 . A 26 HIS H . 18586 1 274 . 1 1 26 26 HIS HA H 1 4.551 0.01 . 1 . 490 . A 26 HIS HA . 18586 1 275 . 1 1 26 26 HIS HB2 H 1 2.524 0.007 . 2 . 658 . A 26 HIS HB2 . 18586 1 276 . 1 1 26 26 HIS HB3 H 1 2.624 0.011 . 2 . 657 . A 26 HIS HB3 . 18586 1 277 . 1 1 26 26 HIS HD2 H 1 6.570 0.006 . 1 . 855 . A 26 HIS HD2 . 18586 1 278 . 1 1 26 26 HIS HE1 H 1 7.930 0.006 . 1 . 835 . A 26 HIS HE1 . 18586 1 279 . 1 1 26 26 HIS C C 13 175.472 0.2 . 1 . 337 . A 26 HIS C . 18586 1 280 . 1 1 26 26 HIS CA C 13 55.107 0.077 . 1 . 15 . A 26 HIS CA . 18586 1 281 . 1 1 26 26 HIS CB C 13 27.955 0.062 . 1 . 16 . A 26 HIS CB . 18586 1 282 . 1 1 26 26 HIS CD2 C 13 131.261 0.018 . 1 . 854 . A 26 HIS CD2 . 18586 1 283 . 1 1 26 26 HIS CE1 C 13 142.684 0.2 . 1 . 834 . A 26 HIS CE1 . 18586 1 284 . 1 1 26 26 HIS N N 15 117.871 0.051 . 1 . 14 . A 26 HIS N . 18586 1 285 . 1 1 27 27 THR H H 1 7.534 0.014 . 1 . 17 . A 27 THR H . 18586 1 286 . 1 1 27 27 THR HA H 1 4.125 0.018 . 1 . 491 . A 27 THR HA . 18586 1 287 . 1 1 27 27 THR HB H 1 4.156 0.007 . 1 . 618 . A 27 THR HB . 18586 1 288 . 1 1 27 27 THR HG21 H 1 1.069 0.019 . 1 . 620 . A 27 THR HG21 . 18586 1 289 . 1 1 27 27 THR HG22 H 1 1.069 0.019 . 1 . 620 . A 27 THR HG22 . 18586 1 290 . 1 1 27 27 THR HG23 H 1 1.069 0.019 . 1 . 620 . A 27 THR HG23 . 18586 1 291 . 1 1 27 27 THR C C 13 175.062 0.2 . 1 . 338 . A 27 THR C . 18586 1 292 . 1 1 27 27 THR CA C 13 62.725 0.038 . 1 . 19 . A 27 THR CA . 18586 1 293 . 1 1 27 27 THR CB C 13 69.495 0.054 . 1 . 20 . A 27 THR CB . 18586 1 294 . 1 1 27 27 THR N N 15 112.240 0.029 . 1 . 18 . A 27 THR N . 18586 1 295 . 1 1 28 28 GLY H H 1 8.112 0.011 . 1 . 273 . A 28 GLY H . 18586 1 296 . 1 1 28 28 GLY HA2 H 1 3.879 0.007 . 2 . 754 . A 28 GLY HA2 . 18586 1 297 . 1 1 28 28 GLY HA3 H 1 3.813 0.003 . 2 . 753 . A 28 GLY HA3 . 18586 1 298 . 1 1 28 28 GLY C C 13 173.918 0.2 . 1 . 339 . A 28 GLY C . 18586 1 299 . 1 1 28 28 GLY CA C 13 45.243 0.046 . 1 . 275 . A 28 GLY CA . 18586 1 300 . 1 1 28 28 GLY N N 15 110.227 0.029 . 1 . 274 . A 28 GLY N . 18586 1 301 . 1 1 29 29 GLU H H 1 7.885 0.003 . 1 . 265 . A 29 GLU H . 18586 1 302 . 1 1 29 29 GLU HA H 1 4.048 0.015 . 1 . 494 . A 29 GLU HA . 18586 1 303 . 1 1 29 29 GLU HB2 H 1 1.842 0.018 . 2 . 660 . A 29 GLU HB2 . 18586 1 304 . 1 1 29 29 GLU HB3 H 1 1.893 0.004 . 2 . 659 . A 29 GLU HB3 . 18586 1 305 . 1 1 29 29 GLU HG2 H 1 2.169 0.006 . 2 . 662 . A 29 GLU HG2 . 18586 1 306 . 1 1 29 29 GLU HG3 H 1 2.115 0.01 . 2 . 661 . A 29 GLU HG3 . 18586 1 307 . 1 1 29 29 GLU C C 13 176.166 0.2 . 1 . 340 . A 29 GLU C . 18586 1 308 . 1 1 29 29 GLU CA C 13 56.901 0.02 . 1 . 267 . A 29 GLU CA . 18586 1 309 . 1 1 29 29 GLU CB C 13 30.255 0.05 . 1 . 268 . A 29 GLU CB . 18586 1 310 . 1 1 29 29 GLU CG C 13 36.152 0.019 . 1 . 415 . A 29 GLU CG . 18586 1 311 . 1 1 29 29 GLU N N 15 119.771 0.041 . 1 . 266 . A 29 GLU N . 18586 1 312 . 1 1 30 30 LYS H H 1 8.075 0.003 . 1 . 276 . A 30 LYS H . 18586 1 313 . 1 1 30 30 LYS HA H 1 4.455 0.021 . 1 . 496 . A 30 LYS HA . 18586 1 314 . 1 1 30 30 LYS CA C 13 53.768 0.2 . 1 . 278 . A 30 LYS CA . 18586 1 315 . 1 1 30 30 LYS CB C 13 33.520 0.2 . 1 . 279 . A 30 LYS CB . 18586 1 316 . 1 1 30 30 LYS N N 15 120.594 0.045 . 1 . 277 . A 30 LYS N . 18586 1 317 . 1 1 31 31 PRO HA H 1 4.401 0.008 . 1 . 786 . . 31 PRO HA . 18586 1 318 . 1 1 31 31 PRO HB2 H 1 2.123 0.006 . 2 . 790 . . 31 PRO HB2 . 18586 1 319 . 1 1 31 31 PRO HB3 H 1 2.081 0.009 . 2 . 789 . . 31 PRO HB3 . 18586 1 320 . 1 1 31 31 PRO HG2 H 1 1.839 0.004 . 2 . 792 . . 31 PRO HG2 . 18586 1 321 . 1 1 31 31 PRO HG3 H 1 1.901 0.01 . 2 . 791 . . 31 PRO HG3 . 18586 1 322 . 1 1 31 31 PRO HD2 H 1 3.568 0.013 . 2 . 788 . . 31 PRO HD2 . 18586 1 323 . 1 1 31 31 PRO HD3 H 1 3.620 0.022 . 2 . 787 . . 31 PRO HD3 . 18586 1 324 . 1 1 31 31 PRO C C 13 176.585 0.2 . 1 . 341 . . 31 PRO C . 18586 1 325 . 1 1 31 31 PRO CA C 13 63.434 0.063 . 1 . 284 . . 31 PRO CA . 18586 1 326 . 1 1 31 31 PRO CB C 13 32.293 0.025 . 1 . 285 . . 31 PRO CB . 18586 1 327 . 1 1 31 31 PRO CG C 13 26.643 0.002 . 1 . 416 . . 31 PRO CG . 18586 1 328 . 1 1 32 32 CYS H H 1 8.356 0.007 . 1 . 280 . . 32 CYS H . 18586 1 329 . 1 1 32 32 CYS HA H 1 4.514 0.05 . 1 . 497 . . 32 CYS HA . 18586 1 330 . 1 1 32 32 CYS C C 13 173.747 0.2 . 1 . 342 . . 32 CYS C . 18586 1 331 . 1 1 32 32 CYS CA C 13 57.325 0.07 . 1 . 282 . . 32 CYS CA . 18586 1 332 . 1 1 32 32 CYS CB C 13 35.049 0.2 . 1 . 283 . . 32 CYS CB . 18586 1 333 . 1 1 32 32 CYS N N 15 117.577 0.046 . 1 . 281 . . 32 CYS N . 18586 1 334 . 1 1 33 33 GLN H H 1 8.372 0.01 . 1 . 286 . . 33 GLN H . 18586 1 335 . 1 1 33 33 GLN HA H 1 5.021 0.011 . 1 . 675 . . 33 GLN HA . 18586 1 336 . 1 1 33 33 GLN HB2 H 1 1.656 0.008 . 2 . 683 . . 33 GLN HB2 . 18586 1 337 . 1 1 33 33 GLN HB3 H 1 1.714 0.006 . 2 . 680 . . 33 GLN HB3 . 18586 1 338 . 1 1 33 33 GLN HG2 H 1 1.912 0.016 . 1 . 681 . . 33 GLN HG2 . 18586 1 339 . 1 1 33 33 GLN HG3 H 1 1.912 0.016 . 1 . 682 . . 33 GLN HG3 . 18586 1 340 . 1 1 33 33 GLN C C 13 175.002 0.2 . 1 . 343 . . 33 GLN C . 18586 1 341 . 1 1 33 33 GLN CA C 13 54.101 0.038 . 1 . 288 . . 33 GLN CA . 18586 1 342 . 1 1 33 33 GLN CB C 13 32.361 0.05 . 1 . 289 . . 33 GLN CB . 18586 1 343 . 1 1 33 33 GLN CG C 13 33.837 0.2 . 1 . 417 . . 33 GLN CG . 18586 1 344 . 1 1 33 33 GLN N N 15 120.137 0.023 . 1 . 287 . . 33 GLN N . 18586 1 345 . 1 1 34 34 CYS H H 1 8.993 0.008 . 1 . 290 . . 34 CYS H . 18586 1 346 . 1 1 34 34 CYS HA H 1 4.425 0.007 . 1 . 498 . . 34 CYS HA . 18586 1 347 . 1 1 34 34 CYS HB2 H 1 2.783 0.014 . 1 . 685 . . 34 CYS HB2 . 18586 1 348 . 1 1 34 34 CYS HB3 H 1 3.272 0.013 . 1 . 684 . . 34 CYS HB3 . 18586 1 349 . 1 1 34 34 CYS C C 13 178.038 0.2 . 1 . 344 . . 34 CYS C . 18586 1 350 . 1 1 34 34 CYS CA C 13 59.220 0.045 . 1 . 292 . . 34 CYS CA . 18586 1 351 . 1 1 34 34 CYS CB C 13 29.956 0.033 . 1 . 293 . . 34 CYS CB . 18586 1 352 . 1 1 34 34 CYS N N 15 126.003 0.054 . 1 . 291 . . 34 CYS N . 18586 1 353 . 1 1 35 35 VAL H H 1 9.010 0.013 . 1 . 294 . . 35 VAL H . 18586 1 354 . 1 1 35 35 VAL HA H 1 3.971 0.02 . 1 . 825 . . 35 VAL HA . 18586 1 355 . 1 1 35 35 VAL HB H 1 2.185 0.025 . 1 . 826 . . 35 VAL HB . 18586 1 356 . 1 1 35 35 VAL HG11 H 1 0.925 0.014 . 1 . 828 . . 35 VAL HG11 . 18586 1 357 . 1 1 35 35 VAL HG12 H 1 0.925 0.014 . 1 . 828 . . 35 VAL HG12 . 18586 1 358 . 1 1 35 35 VAL HG13 H 1 0.925 0.014 . 1 . 828 . . 35 VAL HG13 . 18586 1 359 . 1 1 35 35 VAL HG21 H 1 0.928 0.012 . 1 . 827 . . 35 VAL HG21 . 18586 1 360 . 1 1 35 35 VAL HG22 H 1 0.928 0.012 . 1 . 827 . . 35 VAL HG22 . 18586 1 361 . 1 1 35 35 VAL HG23 H 1 0.928 0.012 . 1 . 827 . . 35 VAL HG23 . 18586 1 362 . 1 1 35 35 VAL C C 13 176.030 0.2 . 1 . 345 . . 35 VAL C . 18586 1 363 . 1 1 35 35 VAL CA C 13 64.030 0.051 . 1 . 296 . . 35 VAL CA . 18586 1 364 . 1 1 35 35 VAL CB C 13 31.734 0.068 . 1 . 297 . . 35 VAL CB . 18586 1 365 . 1 1 35 35 VAL CG1 C 13 20.386 0.007 . 1 . 423 . . 35 VAL CG1 . 18586 1 366 . 1 1 35 35 VAL CG2 C 13 20.386 0.007 . 1 . 422 . . 35 VAL CG2 . 18586 1 367 . 1 1 35 35 VAL N N 15 129.398 0.04 . 1 . 295 . . 35 VAL N . 18586 1 368 . 1 1 36 36 MET H H 1 8.726 0.007 . 1 . 299 . . 36 MET H . 18586 1 369 . 1 1 36 36 MET HA H 1 4.215 0.031 . 1 . 500 . . 36 MET HA . 18586 1 370 . 1 1 36 36 MET HB2 H 1 2.170 0.015 . 1 . 883 . . 36 MET HB2 . 18586 1 371 . 1 1 36 36 MET HB3 H 1 2.170 0.015 . 1 . 884 . . 36 MET HB3 . 18586 1 372 . 1 1 36 36 MET HG2 H 1 2.208 0.001 . 1 . 885 . . 36 MET HG2 . 18586 1 373 . 1 1 36 36 MET HG3 H 1 2.208 0.001 . 1 . 886 . . 36 MET HG3 . 18586 1 374 . 1 1 36 36 MET C C 13 176.951 0.2 . 1 . 346 . . 36 MET C . 18586 1 375 . 1 1 36 36 MET CA C 13 57.631 0.057 . 1 . 300 . . 36 MET CA . 18586 1 376 . 1 1 36 36 MET CB C 13 32.113 0.066 . 1 . 301 . . 36 MET CB . 18586 1 377 . 1 1 36 36 MET CG C 13 30.113 0.2 . 1 . 424 . . 36 MET CG . 18586 1 378 . 1 1 36 36 MET N N 15 120.946 0.056 . 1 . 298 . . 36 MET N . 18586 1 379 . 1 1 37 37 CYS H H 1 8.038 0.012 . 1 . 302 . . 37 CYS H . 18586 1 380 . 1 1 37 37 CYS HA H 1 5.064 0.008 . 1 . 501 . . 37 CYS HA . 18586 1 381 . 1 1 37 37 CYS HB2 H 1 2.756 0.011 . 1 . 691 . . 37 CYS HB2 . 18586 1 382 . 1 1 37 37 CYS HB3 H 1 3.348 0.013 . 1 . 688 . . 37 CYS HB3 . 18586 1 383 . 1 1 37 37 CYS C C 13 175.989 0.2 . 1 . 347 . . 37 CYS C . 18586 1 384 . 1 1 37 37 CYS CA C 13 58.484 0.023 . 1 . 304 . . 37 CYS CA . 18586 1 385 . 1 1 37 37 CYS CB C 13 32.235 0.053 . 1 . 305 . . 37 CYS CB . 18586 1 386 . 1 1 37 37 CYS N N 15 115.594 0.05 . 1 . 303 . . 37 CYS N . 18586 1 387 . 1 1 38 38 GLY H H 1 8.119 0.007 . 1 . 306 . . 38 GLY H . 18586 1 388 . 1 1 38 38 GLY HA2 H 1 3.680 0.017 . 2 . 639 . . 38 GLY HA2 . 18586 1 389 . 1 1 38 38 GLY HA3 H 1 4.156 0.016 . 2 . 503 . . 38 GLY HA3 . 18586 1 390 . 1 1 38 38 GLY C C 13 173.535 0.2 . 1 . 348 . . 38 GLY C . 18586 1 391 . 1 1 38 38 GLY CA C 13 45.994 0.03 . 1 . 308 . . 38 GLY CA . 18586 1 392 . 1 1 38 38 GLY N N 15 113.363 0.031 . 1 . 307 . . 38 GLY N . 18586 1 393 . 1 1 39 39 LYS H H 1 7.877 0.005 . 1 . 156 . . 39 LYS H . 18586 1 394 . 1 1 39 39 LYS HA H 1 3.831 0.006 . 1 . 504 . . 39 LYS HA . 18586 1 395 . 1 1 39 39 LYS HB2 H 1 1.130 0.005 . 2 . 892 . . 39 LYS HB2 . 18586 1 396 . 1 1 39 39 LYS HB3 H 1 1.482 0.003 . 2 . 891 . . 39 LYS HB3 . 18586 1 397 . 1 1 39 39 LYS HG2 H 1 0.835 0.007 . 2 . 888 . . 39 LYS HG2 . 18586 1 398 . 1 1 39 39 LYS HG3 H 1 1.208 0.002 . 2 . 887 . . 39 LYS HG3 . 18586 1 399 . 1 1 39 39 LYS HD2 H 1 1.243 0.003 . 2 . 894 . . 39 LYS HD2 . 18586 1 400 . 1 1 39 39 LYS HD3 H 1 1.395 0.01 . 2 . 893 . . 39 LYS HD3 . 18586 1 401 . 1 1 39 39 LYS HE2 H 1 2.709 0.002 . 2 . 890 . . 39 LYS HE2 . 18586 1 402 . 1 1 39 39 LYS HE3 H 1 2.796 0.021 . 2 . 820 . . 39 LYS HE3 . 18586 1 403 . 1 1 39 39 LYS C C 13 173.961 0.2 . 1 . 349 . . 39 LYS C . 18586 1 404 . 1 1 39 39 LYS CA C 13 58.248 0.036 . 1 . 158 . . 39 LYS CA . 18586 1 405 . 1 1 39 39 LYS CB C 13 33.551 0.002 . 1 . 159 . . 39 LYS CB . 18586 1 406 . 1 1 39 39 LYS CG C 13 25.737 0.2 . 1 . 429 . . 39 LYS CG . 18586 1 407 . 1 1 39 39 LYS CD C 13 29.114 0.0 . 1 . 428 . . 39 LYS CD . 18586 1 408 . 1 1 39 39 LYS CE C 13 42.282 0.0 . 1 . 427 . . 39 LYS CE . 18586 1 409 . 1 1 39 39 LYS N N 15 123.490 0.03 . 1 . 157 . . 39 LYS N . 18586 1 410 . 1 1 40 40 ALA H H 1 7.890 0.005 . 1 . 160 . . 40 ALA H . 18586 1 411 . 1 1 40 40 ALA HA H 1 4.868 0.023 . 1 . 505 . . 40 ALA HA . 18586 1 412 . 1 1 40 40 ALA HB1 H 1 1.116 0.009 . 1 . 599 . . 40 ALA HB1 . 18586 1 413 . 1 1 40 40 ALA HB2 H 1 1.116 0.009 . 1 . 599 . . 40 ALA HB2 . 18586 1 414 . 1 1 40 40 ALA HB3 H 1 1.116 0.009 . 1 . 599 . . 40 ALA HB3 . 18586 1 415 . 1 1 40 40 ALA C C 13 176.533 0.2 . 1 . 350 . . 40 ALA C . 18586 1 416 . 1 1 40 40 ALA CA C 13 50.845 0.053 . 1 . 162 . . 40 ALA CA . 18586 1 417 . 1 1 40 40 ALA CB C 13 21.180 0.063 . 1 . 163 . . 40 ALA CB . 18586 1 418 . 1 1 40 40 ALA N N 15 125.467 0.039 . 1 . 161 . . 40 ALA N . 18586 1 419 . 1 1 41 41 PHE H H 1 8.342 0.006 . 1 . 164 . . 41 PHE H . 18586 1 420 . 1 1 41 41 PHE HA H 1 4.538 0.012 . 1 . 506 . . 41 PHE HA . 18586 1 421 . 1 1 41 41 PHE HB2 H 1 2.497 0.014 . 1 . 822 . . 41 PHE HB2 . 18586 1 422 . 1 1 41 41 PHE HB3 H 1 3.110 0.017 . 1 . 821 . . 41 PHE HB3 . 18586 1 423 . 1 1 41 41 PHE HD1 H 1 7.032 0.003 . 3 . 861 . . 41 PHE HD1 . 18586 1 424 . 1 1 41 41 PHE HD2 H 1 7.032 0.003 . 3 . 861 . . 41 PHE HD2 . 18586 1 425 . 1 1 41 41 PHE C C 13 174.934 0.2 . 1 . 351 . . 41 PHE C . 18586 1 426 . 1 1 41 41 PHE CA C 13 57.395 0.015 . 1 . 166 . . 41 PHE CA . 18586 1 427 . 1 1 41 41 PHE CB C 13 44.113 0.039 . 1 . 167 . . 41 PHE CB . 18586 1 428 . 1 1 41 41 PHE CD1 C 13 135.325 0.029 . 3 . 863 . . 41 PHE CD1 . 18586 1 429 . 1 1 41 41 PHE CD2 C 13 135.325 0.029 . 3 . 863 . . 41 PHE CD2 . 18586 1 430 . 1 1 41 41 PHE N N 15 117.232 0.03 . 1 . 165 . . 41 PHE N . 18586 1 431 . 1 1 42 42 THR H H 1 8.732 0.005 . 1 . 151 . . 42 THR H . 18586 1 432 . 1 1 42 42 THR HA H 1 4.420 0.004 . 1 . 612 . . 42 THR HA . 18586 1 433 . 1 1 42 42 THR HB H 1 4.331 0.009 . 1 . 615 . . 42 THR HB . 18586 1 434 . 1 1 42 42 THR HG21 H 1 1.079 0.011 . 1 . 616 . . 42 THR HG21 . 18586 1 435 . 1 1 42 42 THR HG22 H 1 1.079 0.011 . 1 . 616 . . 42 THR HG22 . 18586 1 436 . 1 1 42 42 THR HG23 H 1 1.079 0.011 . 1 . 616 . . 42 THR HG23 . 18586 1 437 . 1 1 42 42 THR C C 13 174.386 0.2 . 1 . 352 . . 42 THR C . 18586 1 438 . 1 1 42 42 THR CA C 13 62.005 0.074 . 1 . 155 . . 42 THR CA . 18586 1 439 . 1 1 42 42 THR CB C 13 69.488 0.083 . 1 . 154 . . 42 THR CB . 18586 1 440 . 1 1 42 42 THR CG2 C 13 22.213 0.2 . 1 . 430 . . 42 THR CG2 . 18586 1 441 . 1 1 42 42 THR N N 15 108.612 0.056 . 1 . 152 . . 42 THR N . 18586 1 442 . 1 1 43 43 GLN H H 1 7.257 0.006 . 1 . 168 . . 43 GLN H . 18586 1 443 . 1 1 43 43 GLN HA H 1 4.623 0.008 . 1 . 542 . . 43 GLN HA . 18586 1 444 . 1 1 43 43 GLN CA C 13 54.332 0.2 . 1 . 170 . . 43 GLN CA . 18586 1 445 . 1 1 43 43 GLN CB C 13 31.631 0.2 . 1 . 171 . . 43 GLN CB . 18586 1 446 . 1 1 43 43 GLN N N 15 118.161 0.025 . 1 . 169 . . 43 GLN N . 18586 1 447 . 1 1 44 44 ALA HA H 1 3.864 0.01 . 1 . 692 . . 44 ALA HA . 18586 1 448 . 1 1 44 44 ALA HB1 H 1 1.353 0.016 . 1 . 694 . . 44 ALA HB1 . 18586 1 449 . 1 1 44 44 ALA HB2 H 1 1.353 0.016 . 1 . 694 . . 44 ALA HB2 . 18586 1 450 . 1 1 44 44 ALA HB3 H 1 1.353 0.016 . 1 . 694 . . 44 ALA HB3 . 18586 1 451 . 1 1 44 44 ALA C C 13 179.325 0.2 . 1 . 353 . . 44 ALA C . 18586 1 452 . 1 1 44 44 ALA CA C 13 55.569 0.055 . 1 . 313 . . 44 ALA CA . 18586 1 453 . 1 1 44 44 ALA CB C 13 17.913 0.04 . 1 . 314 . . 44 ALA CB . 18586 1 454 . 1 1 45 45 SER H H 1 8.744 0.001 . 1 . 309 . . 45 SER H . 18586 1 455 . 1 1 45 45 SER HA H 1 2.864 0.01 . 1 . 611 . . 45 SER HA . 18586 1 456 . 1 1 45 45 SER HB2 H 1 3.409 0.014 . 2 . 614 . . 45 SER HB2 . 18586 1 457 . 1 1 45 45 SER HB3 H 1 3.217 0.011 . 2 . 613 . . 45 SER HB3 . 18586 1 458 . 1 1 45 45 SER C C 13 177.517 0.2 . 1 . 354 . . 45 SER C . 18586 1 459 . 1 1 45 45 SER CA C 13 61.015 0.053 . 1 . 311 . . 45 SER CA . 18586 1 460 . 1 1 45 45 SER CB C 13 61.493 0.038 . 1 . 312 . . 45 SER CB . 18586 1 461 . 1 1 45 45 SER N N 15 111.824 0.018 . 1 . 310 . . 45 SER N . 18586 1 462 . 1 1 46 46 SER H H 1 6.932 0.011 . 1 . 39 . . 46 SER H . 18586 1 463 . 1 1 46 46 SER HA H 1 4.185 0.017 . 1 . 507 . . 46 SER HA . 18586 1 464 . 1 1 46 46 SER HB2 H 1 4.231 0.05 . 2 . 896 . . 46 SER HB2 . 18586 1 465 . 1 1 46 46 SER HB3 H 1 3.974 0.05 . 2 . 895 . . 46 SER HB3 . 18586 1 466 . 1 1 46 46 SER C C 13 175.729 0.2 . 1 . 355 . . 46 SER C . 18586 1 467 . 1 1 46 46 SER CA C 13 60.656 0.059 . 1 . 41 . . 46 SER CA . 18586 1 468 . 1 1 46 46 SER CB C 13 62.578 0.085 . 1 . 42 . . 46 SER CB . 18586 1 469 . 1 1 46 46 SER N N 15 118.211 0.025 . 1 . 40 . . 46 SER N . 18586 1 470 . 1 1 47 47 LEU H H 1 7.132 0.008 . 1 . 43 . . 47 LEU H . 18586 1 471 . 1 1 47 47 LEU HA H 1 2.801 0.01 . 1 . 508 . . 47 LEU HA . 18586 1 472 . 1 1 47 47 LEU HB2 H 1 0.992 0.013 . 1 . 696 . . 47 LEU HB2 . 18586 1 473 . 1 1 47 47 LEU HB3 H 1 1.848 0.012 . 1 . 695 . . 47 LEU HB3 . 18586 1 474 . 1 1 47 47 LEU HG H 1 1.311 0.009 . 1 . 697 . . 47 LEU HG . 18586 1 475 . 1 1 47 47 LEU HD11 H 1 0.641 0.014 . 2 . 699 . . 47 LEU HD11 . 18586 1 476 . 1 1 47 47 LEU HD12 H 1 0.641 0.014 . 2 . 699 . . 47 LEU HD12 . 18586 1 477 . 1 1 47 47 LEU HD13 H 1 0.641 0.014 . 2 . 699 . . 47 LEU HD13 . 18586 1 478 . 1 1 47 47 LEU HD21 H 1 0.780 0.007 . 2 . 698 . . 47 LEU HD21 . 18586 1 479 . 1 1 47 47 LEU HD22 H 1 0.780 0.007 . 2 . 698 . . 47 LEU HD22 . 18586 1 480 . 1 1 47 47 LEU HD23 H 1 0.780 0.007 . 2 . 698 . . 47 LEU HD23 . 18586 1 481 . 1 1 47 47 LEU C C 13 177.273 0.2 . 1 . 356 . . 47 LEU C . 18586 1 482 . 1 1 47 47 LEU CA C 13 57.883 0.074 . 1 . 45 . . 47 LEU CA . 18586 1 483 . 1 1 47 47 LEU CB C 13 40.990 0.067 . 1 . 46 . . 47 LEU CB . 18586 1 484 . 1 1 47 47 LEU N N 15 124.822 0.038 . 1 . 44 . . 47 LEU N . 18586 1 485 . 1 1 48 48 ILE H H 1 8.152 0.007 . 1 . 47 . . 48 ILE H . 18586 1 486 . 1 1 48 48 ILE HA H 1 3.457 0.012 . 1 . 509 . . 48 ILE HA . 18586 1 487 . 1 1 48 48 ILE HB H 1 1.647 0.016 . 1 . 561 . . 48 ILE HB . 18586 1 488 . 1 1 48 48 ILE HG12 H 1 1.472 0.015 . 2 . 562 . . 48 ILE HG12 . 18586 1 489 . 1 1 48 48 ILE HG13 H 1 1.041 0.008 . 2 . 563 . . 48 ILE HG13 . 18586 1 490 . 1 1 48 48 ILE HG21 H 1 0.748 0.017 . 1 . 564 . . 48 ILE HG21 . 18586 1 491 . 1 1 48 48 ILE HG22 H 1 0.748 0.017 . 1 . 564 . . 48 ILE HG22 . 18586 1 492 . 1 1 48 48 ILE HG23 H 1 0.748 0.017 . 1 . 564 . . 48 ILE HG23 . 18586 1 493 . 1 1 48 48 ILE HD11 H 1 0.670 0.009 . 1 . 565 . . 48 ILE HD11 . 18586 1 494 . 1 1 48 48 ILE HD12 H 1 0.670 0.009 . 1 . 565 . . 48 ILE HD12 . 18586 1 495 . 1 1 48 48 ILE HD13 H 1 0.670 0.009 . 1 . 565 . . 48 ILE HD13 . 18586 1 496 . 1 1 48 48 ILE C C 13 178.059 0.2 . 1 . 357 . . 48 ILE C . 18586 1 497 . 1 1 48 48 ILE CA C 13 64.674 0.051 . 1 . 49 . . 48 ILE CA . 18586 1 498 . 1 1 48 48 ILE CB C 13 37.786 0.039 . 1 . 50 . . 48 ILE CB . 18586 1 499 . 1 1 48 48 ILE CG1 C 13 29.124 0.065 . 1 . 431 . . 48 ILE CG1 . 18586 1 500 . 1 1 48 48 ILE CG2 C 13 16.934 0.044 . 1 . 432 . . 48 ILE CG2 . 18586 1 501 . 1 1 48 48 ILE CD1 C 13 12.592 0.021 . 1 . 433 . . 48 ILE CD1 . 18586 1 502 . 1 1 48 48 ILE N N 15 118.672 0.05 . 1 . 48 . . 48 ILE N . 18586 1 503 . 1 1 49 49 ALA H H 1 7.237 0.006 . 1 . 51 . . 49 ALA H . 18586 1 504 . 1 1 49 49 ALA HA H 1 3.902 0.01 . 1 . 510 . . 49 ALA HA . 18586 1 505 . 1 1 49 49 ALA HB1 H 1 1.326 0.013 . 1 . 700 . . 49 ALA HB1 . 18586 1 506 . 1 1 49 49 ALA HB2 H 1 1.326 0.013 . 1 . 700 . . 49 ALA HB2 . 18586 1 507 . 1 1 49 49 ALA HB3 H 1 1.326 0.013 . 1 . 700 . . 49 ALA HB3 . 18586 1 508 . 1 1 49 49 ALA C C 13 179.603 0.2 . 1 . 358 . . 49 ALA C . 18586 1 509 . 1 1 49 49 ALA CA C 13 54.762 0.041 . 1 . 53 . . 49 ALA CA . 18586 1 510 . 1 1 49 49 ALA CB C 13 18.004 0.051 . 1 . 54 . . 49 ALA CB . 18586 1 511 . 1 1 49 49 ALA N N 15 120.061 0.041 . 1 . 52 . . 49 ALA N . 18586 1 512 . 1 1 50 50 HIS H H 1 7.429 0.009 . 1 . 55 . . 50 HIS H . 18586 1 513 . 1 1 50 50 HIS HA H 1 4.078 0.017 . 1 . 511 . . 50 HIS HA . 18586 1 514 . 1 1 50 50 HIS HB2 H 1 2.868 0.01 . 1 . 702 . . 50 HIS HB2 . 18586 1 515 . 1 1 50 50 HIS HB3 H 1 3.050 0.015 . 1 . 701 . . 50 HIS HB3 . 18586 1 516 . 1 1 50 50 HIS HD2 H 1 6.889 0.005 . 1 . 840 . . 50 HIS HD2 . 18586 1 517 . 1 1 50 50 HIS C C 13 177.439 0.2 . 1 . 359 . . 50 HIS C . 18586 1 518 . 1 1 50 50 HIS CA C 13 59.262 0.025 . 1 . 57 . . 50 HIS CA . 18586 1 519 . 1 1 50 50 HIS CB C 13 28.579 0.049 . 1 . 58 . . 50 HIS CB . 18586 1 520 . 1 1 50 50 HIS CD2 C 13 130.313 0.0 . 1 . 839 . . 50 HIS CD2 . 18586 1 521 . 1 1 50 50 HIS N N 15 117.236 0.063 . 1 . 56 . . 50 HIS N . 18586 1 522 . 1 1 51 51 VAL H H 1 8.581 0.007 . 1 . 59 . . 51 VAL H . 18586 1 523 . 1 1 51 51 VAL HA H 1 3.484 0.017 . 1 . 512 . . 51 VAL HA . 18586 1 524 . 1 1 51 51 VAL HB H 1 2.112 0.014 . 1 . 572 . . 51 VAL HB . 18586 1 525 . 1 1 51 51 VAL HG11 H 1 0.989 0.019 . 1 . 574 . . 51 VAL HG11 . 18586 1 526 . 1 1 51 51 VAL HG12 H 1 0.989 0.019 . 1 . 574 . . 51 VAL HG12 . 18586 1 527 . 1 1 51 51 VAL HG13 H 1 0.989 0.019 . 1 . 574 . . 51 VAL HG13 . 18586 1 528 . 1 1 51 51 VAL HG21 H 1 1.213 0.015 . 1 . 573 . . 51 VAL HG21 . 18586 1 529 . 1 1 51 51 VAL HG22 H 1 1.213 0.015 . 1 . 573 . . 51 VAL HG22 . 18586 1 530 . 1 1 51 51 VAL HG23 H 1 1.213 0.015 . 1 . 573 . . 51 VAL HG23 . 18586 1 531 . 1 1 51 51 VAL C C 13 178.460 0.2 . 1 . 360 . . 51 VAL C . 18586 1 532 . 1 1 51 51 VAL CA C 13 66.744 0.029 . 1 . 61 . . 51 VAL CA . 18586 1 533 . 1 1 51 51 VAL CB C 13 31.657 0.046 . 1 . 62 . . 51 VAL CB . 18586 1 534 . 1 1 51 51 VAL CG1 C 13 22.318 0.082 . 1 . 576 . . 51 VAL CG1 . 18586 1 535 . 1 1 51 51 VAL CG2 C 13 22.318 0.082 . 1 . 577 . . 51 VAL CG2 . 18586 1 536 . 1 1 51 51 VAL N N 15 119.094 0.02 . 1 . 60 . . 51 VAL N . 18586 1 537 . 1 1 52 52 ARG H H 1 7.397 0.01 . 1 . 242 . . 52 ARG H . 18586 1 538 . 1 1 52 52 ARG HA H 1 4.086 0.01 . 1 . 513 . . 52 ARG HA . 18586 1 539 . 1 1 52 52 ARG C C 13 178.130 0.2 . 1 . 361 . . 52 ARG C . 18586 1 540 . 1 1 52 52 ARG CA C 13 58.801 0.2 . 1 . 244 . . 52 ARG CA . 18586 1 541 . 1 1 52 52 ARG CB C 13 29.780 0.008 . 1 . 245 . . 52 ARG CB . 18586 1 542 . 1 1 52 52 ARG CG C 13 27.738 0.2 . 1 . 437 . . 52 ARG CG . 18586 1 543 . 1 1 52 52 ARG CD C 13 43.414 0.2 . 1 . 436 . . 52 ARG CD . 18586 1 544 . 1 1 52 52 ARG N N 15 118.214 0.022 . 1 . 243 . . 52 ARG N . 18586 1 545 . 1 1 53 53 GLN H H 1 7.525 0.009 . 1 . 246 . . 53 GLN H . 18586 1 546 . 1 1 53 53 GLN HA H 1 3.992 0.013 . 1 . 514 . . 53 GLN HA . 18586 1 547 . 1 1 53 53 GLN HB2 H 1 1.791 0.012 . 2 . 752 . . 53 GLN HB2 . 18586 1 548 . 1 1 53 53 GLN HB3 H 1 1.836 0.01 . 2 . 751 . . 53 GLN HB3 . 18586 1 549 . 1 1 53 53 GLN HG2 H 1 2.145 0.006 . 2 . 750 . . 53 GLN HG2 . 18586 1 550 . 1 1 53 53 GLN HG3 H 1 2.231 0.011 . 2 . 749 . . 53 GLN HG3 . 18586 1 551 . 1 1 53 53 GLN C C 13 177.537 0.2 . 1 . 362 . . 53 GLN C . 18586 1 552 . 1 1 53 53 GLN CA C 13 57.204 0.019 . 1 . 248 . . 53 GLN CA . 18586 1 553 . 1 1 53 53 GLN CB C 13 27.940 0.015 . 1 . 249 . . 53 GLN CB . 18586 1 554 . 1 1 53 53 GLN CG C 13 33.510 0.015 . 1 . 438 . . 53 GLN CG . 18586 1 555 . 1 1 53 53 GLN N N 15 116.882 0.018 . 1 . 247 . . 53 GLN N . 18586 1 556 . 1 1 54 54 HIS H H 1 7.325 0.01 . 1 . 251 . . 54 HIS H . 18586 1 557 . 1 1 54 54 HIS HA H 1 4.585 0.004 . 1 . 515 . . 54 HIS HA . 18586 1 558 . 1 1 54 54 HIS HB2 H 1 3.050 0.014 . 1 . 824 . . 54 HIS HB2 . 18586 1 559 . 1 1 54 54 HIS HB3 H 1 3.240 0.012 . 1 . 823 . . 54 HIS HB3 . 18586 1 560 . 1 1 54 54 HIS HD2 H 1 6.562 0.008 . 1 . 853 . . 54 HIS HD2 . 18586 1 561 . 1 1 54 54 HIS HE1 H 1 7.926 0.007 . 1 . 833 . . 54 HIS HE1 . 18586 1 562 . 1 1 54 54 HIS C C 13 175.986 0.2 . 1 . 363 . . 54 HIS C . 18586 1 563 . 1 1 54 54 HIS CA C 13 56.657 0.056 . 1 . 252 . . 54 HIS CA . 18586 1 564 . 1 1 54 54 HIS CB C 13 28.544 0.017 . 1 . 253 . . 54 HIS CB . 18586 1 565 . 1 1 54 54 HIS CD2 C 13 130.312 0.0 . 1 . 852 . . 54 HIS CD2 . 18586 1 566 . 1 1 54 54 HIS CE1 C 13 142.684 0.2 . 1 . 832 . . 54 HIS CE1 . 18586 1 567 . 1 1 54 54 HIS N N 15 116.588 0.026 . 1 . 250 . . 54 HIS N . 18586 1 568 . 1 1 55 55 THR H H 1 7.707 0.004 . 1 . 254 . . 55 THR H . 18586 1 569 . 1 1 55 55 THR HA H 1 4.138 0.006 . 1 . 516 . . 55 THR HA . 18586 1 570 . 1 1 55 55 THR HB H 1 4.170 0.006 . 1 . 619 . . 55 THR HB . 18586 1 571 . 1 1 55 55 THR HG21 H 1 1.078 0.016 . 1 . 617 . . 55 THR HG21 . 18586 1 572 . 1 1 55 55 THR HG22 H 1 1.078 0.016 . 1 . 617 . . 55 THR HG22 . 18586 1 573 . 1 1 55 55 THR HG23 H 1 1.078 0.016 . 1 . 617 . . 55 THR HG23 . 18586 1 574 . 1 1 55 55 THR C C 13 175.140 0.2 . 1 . 364 . . 55 THR C . 18586 1 575 . 1 1 55 55 THR CA C 13 62.768 0.041 . 1 . 256 . . 55 THR CA . 18586 1 576 . 1 1 55 55 THR CB C 13 69.576 0.052 . 1 . 257 . . 55 THR CB . 18586 1 577 . 1 1 55 55 THR N N 15 112.615 0.017 . 1 . 255 . . 55 THR N . 18586 1 578 . 1 1 56 56 GLY H H 1 8.220 0.01 . 1 . 258 . . 56 GLY H . 18586 1 579 . 1 1 56 56 GLY HA2 H 1 3.816 0.002 . 2 . 757 . . 56 GLY HA2 . 18586 1 580 . 1 1 56 56 GLY HA3 H 1 3.875 0.008 . 2 . 756 . . 56 GLY HA3 . 18586 1 581 . 1 1 56 56 GLY C C 13 173.958 0.2 . 1 . 365 . . 56 GLY C . 18586 1 582 . 1 1 56 56 GLY CA C 13 45.302 0.018 . 1 . 260 . . 56 GLY CA . 18586 1 583 . 1 1 56 56 GLY N N 15 111.071 0.044 . 1 . 259 . . 56 GLY N . 18586 1 584 . 1 1 57 57 GLU H H 1 7.900 0.004 . 1 . 261 . . 57 GLU H . 18586 1 585 . 1 1 57 57 GLU HA H 1 4.141 0.016 . 1 . 517 . . 57 GLU HA . 18586 1 586 . 1 1 57 57 GLU HB2 H 1 1.814 0.008 . 2 . 761 . . 57 GLU HB2 . 18586 1 587 . 1 1 57 57 GLU HB3 H 1 1.905 0.006 . 2 . 760 . . 57 GLU HB3 . 18586 1 588 . 1 1 57 57 GLU HG2 H 1 2.091 0.004 . 2 . 759 . . 57 GLU HG2 . 18586 1 589 . 1 1 57 57 GLU HG3 H 1 2.133 0.008 . 2 . 758 . . 57 GLU HG3 . 18586 1 590 . 1 1 57 57 GLU C C 13 176.139 0.2 . 1 . 366 . . 57 GLU C . 18586 1 591 . 1 1 57 57 GLU CA C 13 56.455 0.087 . 1 . 263 . . 57 GLU CA . 18586 1 592 . 1 1 57 57 GLU CB C 13 30.322 0.026 . 1 . 264 . . 57 GLU CB . 18586 1 593 . 1 1 57 57 GLU CG C 13 36.063 0.005 . 1 . 439 . . 57 GLU CG . 18586 1 594 . 1 1 57 57 GLU N N 15 120.313 0.005 . 1 . 262 . . 57 GLU N . 18586 1 595 . 1 1 58 58 LYS H H 1 8.207 0.011 . 1 . 269 . . 58 LYS H . 18586 1 596 . 1 1 58 58 LYS HA H 1 4.507 0.05 . 1 . 518 . . 58 LYS HA . 18586 1 597 . 1 1 58 58 LYS CA C 13 54.031 0.2 . 1 . 271 . . 58 LYS CA . 18586 1 598 . 1 1 58 58 LYS CB C 13 32.520 0.2 . 1 . 272 . . 58 LYS CB . 18586 1 599 . 1 1 58 58 LYS N N 15 122.691 0.029 . 1 . 270 . . 58 LYS N . 18586 1 600 . 1 1 59 59 PRO HA H 1 4.229 0.01 . 1 . 762 . . 59 PRO HA . 18586 1 601 . 1 1 59 59 PRO HB2 H 1 1.324 0.01 . 2 . 766 . . 59 PRO HB2 . 18586 1 602 . 1 1 59 59 PRO HB3 H 1 1.929 0.009 . 2 . 765 . . 59 PRO HB3 . 18586 1 603 . 1 1 59 59 PRO HG2 H 1 1.624 0.003 . 2 . 768 . . 59 PRO HG2 . 18586 1 604 . 1 1 59 59 PRO HG3 H 1 1.761 0.01 . 2 . 767 . . 59 PRO HG3 . 18586 1 605 . 1 1 59 59 PRO HD2 H 1 3.455 0.006 . 2 . 764 . . 59 PRO HD2 . 18586 1 606 . 1 1 59 59 PRO HD3 H 1 3.604 0.01 . 2 . 763 . . 59 PRO HD3 . 18586 1 607 . 1 1 59 59 PRO C C 13 175.793 0.2 . 1 . 367 . . 59 PRO C . 18586 1 608 . 1 1 59 59 PRO CA C 13 62.864 0.065 . 1 . 197 . . 59 PRO CA . 18586 1 609 . 1 1 59 59 PRO CB C 13 32.179 0.045 . 1 . 198 . . 59 PRO CB . 18586 1 610 . 1 1 59 59 PRO CG C 13 26.838 0.005 . 1 . 441 . . 59 PRO CG . 18586 1 611 . 1 1 59 59 PRO CD C 13 49.888 0.033 . 1 . 440 . . 59 PRO CD . 18586 1 612 . 1 1 60 60 TYR H H 1 8.103 0.012 . 1 . 193 . . 60 TYR H . 18586 1 613 . 1 1 60 60 TYR HA H 1 4.426 0.018 . 1 . 519 . . 60 TYR HA . 18586 1 614 . 1 1 60 60 TYR HB2 H 1 2.776 0.017 . 1 . 558 . . 60 TYR HB2 . 18586 1 615 . 1 1 60 60 TYR HB3 H 1 2.776 0.017 . 1 . 559 . . 60 TYR HB3 . 18586 1 616 . 1 1 60 60 TYR HD1 H 1 6.897 0.004 . 3 . 866 . . 60 TYR HD1 . 18586 1 617 . 1 1 60 60 TYR HD2 H 1 6.897 0.004 . 3 . 866 . . 60 TYR HD2 . 18586 1 618 . 1 1 60 60 TYR C C 13 174.654 0.2 . 1 . 368 . . 60 TYR C . 18586 1 619 . 1 1 60 60 TYR CA C 13 57.478 0.081 . 1 . 195 . . 60 TYR CA . 18586 1 620 . 1 1 60 60 TYR CB C 13 38.062 0.067 . 1 . 196 . . 60 TYR CB . 18586 1 621 . 1 1 60 60 TYR CD1 C 13 136.109 0.038 . 3 . 867 . . 60 TYR CD1 . 18586 1 622 . 1 1 60 60 TYR CD2 C 13 136.109 0.038 . 3 . 867 . . 60 TYR CD2 . 18586 1 623 . 1 1 60 60 TYR N N 15 119.458 0.041 . 1 . 194 . . 60 TYR N . 18586 1 624 . 1 1 61 61 VAL H H 1 8.236 0.013 . 1 . 199 . . 61 VAL H . 18586 1 625 . 1 1 61 61 VAL HA H 1 4.593 0.018 . 1 . 520 . . 61 VAL HA . 18586 1 626 . 1 1 61 61 VAL HB H 1 1.710 0.014 . 1 . 705 . . 61 VAL HB . 18586 1 627 . 1 1 61 61 VAL HG11 H 1 0.615 0.012 . 2 . 707 . . 61 VAL HG11 . 18586 1 628 . 1 1 61 61 VAL HG12 H 1 0.615 0.012 . 2 . 707 . . 61 VAL HG12 . 18586 1 629 . 1 1 61 61 VAL HG13 H 1 0.615 0.012 . 2 . 707 . . 61 VAL HG13 . 18586 1 630 . 1 1 61 61 VAL HG21 H 1 0.658 0.011 . 2 . 706 . . 61 VAL HG21 . 18586 1 631 . 1 1 61 61 VAL HG22 H 1 0.658 0.011 . 2 . 706 . . 61 VAL HG22 . 18586 1 632 . 1 1 61 61 VAL HG23 H 1 0.658 0.011 . 2 . 706 . . 61 VAL HG23 . 18586 1 633 . 1 1 61 61 VAL C C 13 175.098 0.2 . 1 . 369 . . 61 VAL C . 18586 1 634 . 1 1 61 61 VAL CA C 13 60.902 0.042 . 1 . 201 . . 61 VAL CA . 18586 1 635 . 1 1 61 61 VAL CB C 13 34.808 0.042 . 1 . 202 . . 61 VAL CB . 18586 1 636 . 1 1 61 61 VAL CG1 C 13 21.069 0.015 . 1 . 703 . . 61 VAL CG1 . 18586 1 637 . 1 1 61 61 VAL CG2 C 13 21.069 0.015 . 1 . 704 . . 61 VAL CG2 . 18586 1 638 . 1 1 61 61 VAL N N 15 123.692 0.043 . 1 . 200 . . 61 VAL N . 18586 1 639 . 1 1 62 62 CYS H H 1 8.837 0.008 . 1 . 203 . . 62 CYS H . 18586 1 640 . 1 1 62 62 CYS HA H 1 4.496 0.013 . 1 . 521 . . 62 CYS HA . 18586 1 641 . 1 1 62 62 CYS HB2 H 1 2.757 0.021 . 1 . 711 . . 62 CYS HB2 . 18586 1 642 . 1 1 62 62 CYS HB3 H 1 3.281 0.015 . 1 . 710 . . 62 CYS HB3 . 18586 1 643 . 1 1 62 62 CYS C C 13 177.172 0.2 . 1 . 370 . . 62 CYS C . 18586 1 644 . 1 1 62 62 CYS CA C 13 59.193 0.04 . 1 . 205 . . 62 CYS CA . 18586 1 645 . 1 1 62 62 CYS CB C 13 29.875 0.037 . 1 . 206 . . 62 CYS CB . 18586 1 646 . 1 1 62 62 CYS N N 15 128.744 0.025 . 1 . 204 . . 62 CYS N . 18586 1 647 . 1 1 63 63 GLU H H 1 9.397 0.008 . 1 . 207 . . 63 GLU H . 18586 1 648 . 1 1 63 63 GLU HA H 1 4.083 0.01 . 1 . 522 . . 63 GLU HA . 18586 1 649 . 1 1 63 63 GLU HB2 H 1 1.991 0.008 . 2 . 717 . . 63 GLU HB2 . 18586 1 650 . 1 1 63 63 GLU HB3 H 1 2.066 0.002 . 2 . 716 . . 63 GLU HB3 . 18586 1 651 . 1 1 63 63 GLU HG2 H 1 2.245 0.014 . 1 . 715 . . 63 GLU HG2 . 18586 1 652 . 1 1 63 63 GLU HG3 H 1 2.248 0.012 . 1 . 714 . . 63 GLU HG3 . 18586 1 653 . 1 1 63 63 GLU C C 13 176.477 0.2 . 1 . 371 . . 63 GLU C . 18586 1 654 . 1 1 63 63 GLU CA C 13 58.437 0.066 . 1 . 209 . . 63 GLU CA . 18586 1 655 . 1 1 63 63 GLU CB C 13 29.567 0.076 . 1 . 210 . . 63 GLU CB . 18586 1 656 . 1 1 63 63 GLU CG C 13 36.089 0.049 . 1 . 444 . . 63 GLU CG . 18586 1 657 . 1 1 63 63 GLU N N 15 132.308 0.023 . 1 . 208 . . 63 GLU N . 18586 1 658 . 1 1 64 64 ARG H H 1 8.730 0.004 . 1 . 211 . . 64 ARG H . 18586 1 659 . 1 1 64 64 ARG HA H 1 4.142 0.015 . 1 . 523 . . 64 ARG HA . 18586 1 660 . 1 1 64 64 ARG HB2 H 1 1.306 0.003 . 2 . 900 . . 64 ARG HB2 . 18586 1 661 . 1 1 64 64 ARG HB3 H 1 1.428 0.003 . 2 . 899 . . 64 ARG HB3 . 18586 1 662 . 1 1 64 64 ARG HG2 H 1 1.263 0.004 . 2 . 902 . . 64 ARG HG2 . 18586 1 663 . 1 1 64 64 ARG HG3 H 1 1.386 0.003 . 2 . 901 . . 64 ARG HG3 . 18586 1 664 . 1 1 64 64 ARG HD2 H 1 2.434 0.009 . 2 . 898 . . 64 ARG HD2 . 18586 1 665 . 1 1 64 64 ARG HD3 H 1 2.601 0.006 . 2 . 897 . . 64 ARG HD3 . 18586 1 666 . 1 1 64 64 ARG C C 13 177.287 0.2 . 1 . 372 . . 64 ARG C . 18586 1 667 . 1 1 64 64 ARG CA C 13 58.003 0.041 . 1 . 213 . . 64 ARG CA . 18586 1 668 . 1 1 64 64 ARG CB C 13 30.365 0.019 . 1 . 214 . . 64 ARG CB . 18586 1 669 . 1 1 64 64 ARG CG C 13 26.650 0.0 . 1 . 446 . . 64 ARG CG . 18586 1 670 . 1 1 64 64 ARG CD C 13 42.845 0.002 . 1 . 445 . . 64 ARG CD . 18586 1 671 . 1 1 64 64 ARG N N 15 120.080 0.027 . 1 . 212 . . 64 ARG N . 18586 1 672 . 1 1 65 65 CYS H H 1 8.139 0.006 . 1 . 215 . . 65 CYS H . 18586 1 673 . 1 1 65 65 CYS HA H 1 5.121 0.018 . 1 . 524 . . 65 CYS HA . 18586 1 674 . 1 1 65 65 CYS HB2 H 1 2.823 0.015 . 1 . 557 . . 65 CYS HB2 . 18586 1 675 . 1 1 65 65 CYS HB3 H 1 3.352 0.013 . 1 . 556 . . 65 CYS HB3 . 18586 1 676 . 1 1 65 65 CYS C C 13 176.073 0.2 . 1 . 373 . . 65 CYS C . 18586 1 677 . 1 1 65 65 CYS CA C 13 58.433 0.06 . 1 . 217 . . 65 CYS CA . 18586 1 678 . 1 1 65 65 CYS CB C 13 32.677 0.058 . 1 . 218 . . 65 CYS CB . 18586 1 679 . 1 1 65 65 CYS N N 15 115.270 0.027 . 1 . 216 . . 65 CYS N . 18586 1 680 . 1 1 66 66 GLY H H 1 8.260 0.007 . 1 . 219 . . 66 GLY H . 18586 1 681 . 1 1 66 66 GLY HA2 H 1 3.609 0.017 . 2 . 641 . . 66 GLY HA2 . 18586 1 682 . 1 1 66 66 GLY HA3 H 1 4.117 0.013 . 2 . 640 . . 66 GLY HA3 . 18586 1 683 . 1 1 66 66 GLY C C 13 173.561 0.2 . 1 . 374 . . 66 GLY C . 18586 1 684 . 1 1 66 66 GLY CA C 13 46.005 0.046 . 1 . 221 . . 66 GLY CA . 18586 1 685 . 1 1 66 66 GLY N N 15 113.667 0.023 . 1 . 220 . . 66 GLY N . 18586 1 686 . 1 1 67 67 LYS H H 1 7.954 0.005 . 1 . 222 . . 67 LYS H . 18586 1 687 . 1 1 67 67 LYS HA H 1 3.816 0.016 . 1 . 527 . . 67 LYS HA . 18586 1 688 . 1 1 67 67 LYS HB2 H 1 1.325 0.005 . 2 . 906 . . 67 LYS HB2 . 18586 1 689 . 1 1 67 67 LYS HB3 H 1 1.084 0.003 . 2 . 905 . . 67 LYS HB3 . 18586 1 690 . 1 1 67 67 LYS HG2 H 1 1.297 0.003 . 2 . 904 . . 67 LYS HG2 . 18586 1 691 . 1 1 67 67 LYS HG3 H 1 0.904 0.007 . 2 . 903 . . 67 LYS HG3 . 18586 1 692 . 1 1 67 67 LYS HD2 H 1 1.372 0.002 . 1 . 907 . . 67 LYS HD2 . 18586 1 693 . 1 1 67 67 LYS HD3 H 1 1.372 0.002 . 1 . 909 . . 67 LYS HD3 . 18586 1 694 . 1 1 67 67 LYS HE2 H 1 2.784 0.015 . 2 . 818 . . 67 LYS HE2 . 18586 1 695 . 1 1 67 67 LYS HE3 H 1 2.828 0.009 . 2 . 817 . . 67 LYS HE3 . 18586 1 696 . 1 1 67 67 LYS C C 13 173.840 0.2 . 1 . 375 . . 67 LYS C . 18586 1 697 . 1 1 67 67 LYS CA C 13 58.348 0.017 . 1 . 224 . . 67 LYS CA . 18586 1 698 . 1 1 67 67 LYS CB C 13 33.472 0.009 . 1 . 225 . . 67 LYS CB . 18586 1 699 . 1 1 67 67 LYS CG C 13 26.519 0.001 . 1 . 449 . . 67 LYS CG . 18586 1 700 . 1 1 67 67 LYS CD C 13 29.195 0.2 . 1 . 448 . . 67 LYS CD . 18586 1 701 . 1 1 67 67 LYS CE C 13 42.139 0.2 . 1 . 447 . . 67 LYS CE . 18586 1 702 . 1 1 67 67 LYS N N 15 123.140 0.026 . 1 . 223 . . 67 LYS N . 18586 1 703 . 1 1 68 68 ARG H H 1 7.534 0.006 . 1 . 226 . . 68 ARG H . 18586 1 704 . 1 1 68 68 ARG HA H 1 5.091 0.012 . 1 . 528 . . 68 ARG HA . 18586 1 705 . 1 1 68 68 ARG HB2 H 1 1.314 0.01 . 2 . 585 . . 68 ARG HB2 . 18586 1 706 . 1 1 68 68 ARG HB3 H 1 1.671 0.008 . 2 . 584 . . 68 ARG HB3 . 18586 1 707 . 1 1 68 68 ARG HG2 H 1 1.607 0.006 . 2 . 777 . . 68 ARG HG2 . 18586 1 708 . 1 1 68 68 ARG HG3 H 1 1.249 0.007 . 2 . 776 . . 68 ARG HG3 . 18586 1 709 . 1 1 68 68 ARG HD2 H 1 3.015 0.014 . 2 . 579 . . 68 ARG HD2 . 18586 1 710 . 1 1 68 68 ARG HD3 H 1 3.128 0.004 . 2 . 578 . . 68 ARG HD3 . 18586 1 711 . 1 1 68 68 ARG C C 13 175.397 0.2 . 1 . 376 . . 68 ARG C . 18586 1 712 . 1 1 68 68 ARG CA C 13 54.302 0.064 . 1 . 228 . . 68 ARG CA . 18586 1 713 . 1 1 68 68 ARG CB C 13 33.529 0.032 . 1 . 229 . . 68 ARG CB . 18586 1 714 . 1 1 68 68 ARG CG C 13 28.285 0.033 . 1 . 451 . . 68 ARG CG . 18586 1 715 . 1 1 68 68 ARG CD C 13 43.309 0.033 . 1 . 450 . . 68 ARG CD . 18586 1 716 . 1 1 68 68 ARG N N 15 119.054 0.02 . 1 . 227 . . 68 ARG N . 18586 1 717 . 1 1 69 69 PHE H H 1 8.823 0.005 . 1 . 230 . . 69 PHE H . 18586 1 718 . 1 1 69 69 PHE HA H 1 4.670 0.02 . 1 . 529 . . 69 PHE HA . 18586 1 719 . 1 1 69 69 PHE HB2 H 1 2.458 0.016 . 1 . 798 . . 69 PHE HB2 . 18586 1 720 . 1 1 69 69 PHE HB3 H 1 3.374 0.013 . 1 . 797 . . 69 PHE HB3 . 18586 1 721 . 1 1 69 69 PHE HD1 H 1 6.964 0.009 . 3 . 864 . . 69 PHE HD1 . 18586 1 722 . 1 1 69 69 PHE HD2 H 1 6.964 0.009 . 3 . 864 . . 69 PHE HD2 . 18586 1 723 . 1 1 69 69 PHE C C 13 175.009 0.2 . 1 . 377 . . 69 PHE C . 18586 1 724 . 1 1 69 69 PHE CA C 13 56.798 0.011 . 1 . 232 . . 69 PHE CA . 18586 1 725 . 1 1 69 69 PHE CB C 13 43.449 0.019 . 1 . 233 . . 69 PHE CB . 18586 1 726 . 1 1 69 69 PHE CD1 C 13 135.380 0.033 . 3 . 865 . . 69 PHE CD1 . 18586 1 727 . 1 1 69 69 PHE CD2 C 13 135.380 0.033 . 3 . 865 . . 69 PHE CD2 . 18586 1 728 . 1 1 69 69 PHE N N 15 117.359 0.034 . 1 . 231 . . 69 PHE N . 18586 1 729 . 1 1 70 70 VAL H H 1 8.590 0.005 . 1 . 234 . . 70 VAL H . 18586 1 730 . 1 1 70 70 VAL HA H 1 4.170 0.014 . 1 . 530 . . 70 VAL HA . 18586 1 731 . 1 1 70 70 VAL HB H 1 2.203 0.008 . 1 . 543 . . 70 VAL HB . 18586 1 732 . 1 1 70 70 VAL HG11 H 1 1.020 0.007 . 2 . 545 . . 70 VAL HG11 . 18586 1 733 . 1 1 70 70 VAL HG12 H 1 1.020 0.007 . 2 . 545 . . 70 VAL HG12 . 18586 1 734 . 1 1 70 70 VAL HG13 H 1 1.020 0.007 . 2 . 545 . . 70 VAL HG13 . 18586 1 735 . 1 1 70 70 VAL HG21 H 1 1.085 0.003 . 2 . 544 . . 70 VAL HG21 . 18586 1 736 . 1 1 70 70 VAL HG22 H 1 1.085 0.003 . 2 . 544 . . 70 VAL HG22 . 18586 1 737 . 1 1 70 70 VAL HG23 H 1 1.085 0.003 . 2 . 544 . . 70 VAL HG23 . 18586 1 738 . 1 1 70 70 VAL C C 13 175.575 0.2 . 1 . 378 . . 70 VAL C . 18586 1 739 . 1 1 70 70 VAL CA C 13 64.666 0.057 . 1 . 236 . . 70 VAL CA . 18586 1 740 . 1 1 70 70 VAL CB C 13 32.810 0.049 . 1 . 237 . . 70 VAL CB . 18586 1 741 . 1 1 70 70 VAL CG1 C 13 21.854 0.058 . 2 . 453 . . 70 VAL CG1 . 18586 1 742 . 1 1 70 70 VAL CG2 C 13 22.039 0.01 . 2 . 452 . . 70 VAL CG2 . 18586 1 743 . 1 1 70 70 VAL N N 15 119.055 0.043 . 1 . 235 . . 70 VAL N . 18586 1 744 . 1 1 71 71 GLN H H 1 7.489 0.005 . 1 . 238 . . 71 GLN H . 18586 1 745 . 1 1 71 71 GLN HA H 1 4.758 0.01 . 1 . 531 . . 71 GLN HA . 18586 1 746 . 1 1 71 71 GLN HB2 H 1 2.166 0.003 . 1 . 594 . . 71 GLN HB2 . 18586 1 747 . 1 1 71 71 GLN HB3 H 1 1.595 0.019 . 1 . 595 . . 71 GLN HB3 . 18586 1 748 . 1 1 71 71 GLN HG2 H 1 2.262 0.011 . 2 . 593 . . 71 GLN HG2 . 18586 1 749 . 1 1 71 71 GLN HG3 H 1 2.304 0.01 . 2 . 592 . . 71 GLN HG3 . 18586 1 750 . 1 1 71 71 GLN CA C 13 53.641 0.004 . 1 . 240 . . 71 GLN CA . 18586 1 751 . 1 1 71 71 GLN CB C 13 32.115 0.055 . 1 . 241 . . 71 GLN CB . 18586 1 752 . 1 1 71 71 GLN CG C 13 33.638 0.0 . 1 . 596 . . 71 GLN CG . 18586 1 753 . 1 1 71 71 GLN N N 15 113.794 0.021 . 1 . 239 . . 71 GLN N . 18586 1 754 . 1 1 73 73 SER HA H 1 3.957 0.005 . 1 . 718 . . 73 SER HA . 18586 1 755 . 1 1 73 73 SER HB2 H 1 3.727 0.01 . 1 . 719 . . 73 SER HB2 . 18586 1 756 . 1 1 73 73 SER HB3 H 1 3.727 0.01 . 1 . 720 . . 73 SER HB3 . 18586 1 757 . 1 1 73 73 SER C C 13 176.771 0.2 . 1 . 379 . . 73 SER C . 18586 1 758 . 1 1 73 73 SER CA C 13 60.413 0.069 . 1 . 389 . . 73 SER CA . 18586 1 759 . 1 1 73 73 SER CB C 13 61.588 0.056 . 1 . 390 . . 73 SER CB . 18586 1 760 . 1 1 74 74 GLN H H 1 6.631 0.01 . 1 . 85 . . 74 GLN H . 18586 1 761 . 1 1 74 74 GLN HA H 1 3.934 0.016 . 1 . 532 . . 74 GLN HA . 18586 1 762 . 1 1 74 74 GLN HB2 H 1 2.342 0.007 . 1 . 726 . . 74 GLN HB2 . 18586 1 763 . 1 1 74 74 GLN HB3 H 1 1.945 0.011 . 1 . 727 . . 74 GLN HB3 . 18586 1 764 . 1 1 74 74 GLN HG2 H 1 2.414 0.003 . 1 . 724 . . 74 GLN HG2 . 18586 1 765 . 1 1 74 74 GLN HG3 H 1 2.414 0.003 . 1 . 725 . . 74 GLN HG3 . 18586 1 766 . 1 1 74 74 GLN C C 13 178.884 0.2 . 1 . 380 . . 74 GLN C . 18586 1 767 . 1 1 74 74 GLN CA C 13 57.752 0.08 . 1 . 98 . . 74 GLN CA . 18586 1 768 . 1 1 74 74 GLN CB C 13 28.223 0.026 . 1 . 97 . . 74 GLN CB . 18586 1 769 . 1 1 74 74 GLN CG C 13 33.810 0.046 . 1 . 455 . . 74 GLN CG . 18586 1 770 . 1 1 74 74 GLN N N 15 121.071 0.023 . 1 . 86 . . 74 GLN N . 18586 1 771 . 1 1 75 75 LEU H H 1 6.652 0.007 . 1 . 93 . . 75 LEU H . 18586 1 772 . 1 1 75 75 LEU HA H 1 3.060 0.008 . 1 . 533 . . 75 LEU HA . 18586 1 773 . 1 1 75 75 LEU HB2 H 1 1.035 0.012 . 1 . 772 . . 75 LEU HB2 . 18586 1 774 . 1 1 75 75 LEU HB3 H 1 1.741 0.01 . 1 . 771 . . 75 LEU HB3 . 18586 1 775 . 1 1 75 75 LEU HG H 1 1.501 0.006 . 1 . 910 . . 75 LEU HG . 18586 1 776 . 1 1 75 75 LEU HD11 H 1 0.956 0.004 . 2 . 774 . . 75 LEU HD11 . 18586 1 777 . 1 1 75 75 LEU HD12 H 1 0.956 0.004 . 2 . 774 . . 75 LEU HD12 . 18586 1 778 . 1 1 75 75 LEU HD13 H 1 0.956 0.004 . 2 . 774 . . 75 LEU HD13 . 18586 1 779 . 1 1 75 75 LEU HD21 H 1 0.895 0.009 . 2 . 773 . . 75 LEU HD21 . 18586 1 780 . 1 1 75 75 LEU HD22 H 1 0.895 0.009 . 2 . 773 . . 75 LEU HD22 . 18586 1 781 . 1 1 75 75 LEU HD23 H 1 0.895 0.009 . 2 . 773 . . 75 LEU HD23 . 18586 1 782 . 1 1 75 75 LEU C C 13 177.083 0.2 . 1 . 381 . . 75 LEU C . 18586 1 783 . 1 1 75 75 LEU CA C 13 57.377 0.08 . 1 . 95 . . 75 LEU CA . 18586 1 784 . 1 1 75 75 LEU CB C 13 40.208 0.069 . 1 . 96 . . 75 LEU CB . 18586 1 785 . 1 1 75 75 LEU CG C 13 27.029 0.2 . 1 . 460 . . 75 LEU CG . 18586 1 786 . 1 1 75 75 LEU CD1 C 13 26.039 0.019 . 2 . 461 . . 75 LEU CD1 . 18586 1 787 . 1 1 75 75 LEU CD2 C 13 22.969 0.014 . 2 . 463 . . 75 LEU CD2 . 18586 1 788 . 1 1 75 75 LEU N N 15 121.285 0.038 . 1 . 94 . . 75 LEU N . 18586 1 789 . 1 1 76 76 ALA H H 1 7.880 0.009 . 1 . 99 . . 76 ALA H . 18586 1 790 . 1 1 76 76 ALA HA H 1 3.863 0.013 . 1 . 495 . . 76 ALA HA . 18586 1 791 . 1 1 76 76 ALA HB1 H 1 1.247 0.014 . 1 . 799 . . 76 ALA HB1 . 18586 1 792 . 1 1 76 76 ALA HB2 H 1 1.247 0.014 . 1 . 799 . . 76 ALA HB2 . 18586 1 793 . 1 1 76 76 ALA HB3 H 1 1.247 0.014 . 1 . 799 . . 76 ALA HB3 . 18586 1 794 . 1 1 76 76 ALA C C 13 180.212 0.2 . 1 . 382 . . 76 ALA C . 18586 1 795 . 1 1 76 76 ALA CA C 13 55.208 0.055 . 1 . 101 . . 76 ALA CA . 18586 1 796 . 1 1 76 76 ALA CB C 13 17.548 0.033 . 1 . 102 . . 76 ALA CB . 18586 1 797 . 1 1 76 76 ALA N N 15 120.443 0.028 . 1 . 100 . . 76 ALA N . 18586 1 798 . 1 1 77 77 ASN H H 1 7.443 0.005 . 1 . 103 . . 77 ASN H . 18586 1 799 . 1 1 77 77 ASN HA H 1 4.234 0.014 . 1 . 534 . . 77 ASN HA . 18586 1 800 . 1 1 77 77 ASN HB2 H 1 2.644 0.015 . 1 . 728 . . 77 ASN HB2 . 18586 1 801 . 1 1 77 77 ASN HB3 H 1 2.644 0.015 . 1 . 729 . . 77 ASN HB3 . 18586 1 802 . 1 1 77 77 ASN HD21 H 1 6.870 0.005 . 1 . 871 . . 77 ASN HD21 . 18586 1 803 . 1 1 77 77 ASN HD22 H 1 7.546 0.002 . 1 . 869 . . 77 ASN HD22 . 18586 1 804 . 1 1 77 77 ASN C C 13 176.329 0.2 . 1 . 383 . . 77 ASN C . 18586 1 805 . 1 1 77 77 ASN CA C 13 56.003 0.05 . 1 . 105 . . 77 ASN CA . 18586 1 806 . 1 1 77 77 ASN CB C 13 38.701 0.063 . 1 . 106 . . 77 ASN CB . 18586 1 807 . 1 1 77 77 ASN N N 15 115.335 0.049 . 1 . 104 . . 77 ASN N . 18586 1 808 . 1 1 77 77 ASN ND2 N 15 112.938 0.027 . 1 . 872 . . 77 ASN ND2 . 18586 1 809 . 1 1 78 78 HIS H H 1 7.419 0.008 . 1 . 107 . . 78 HIS H . 18586 1 810 . 1 1 78 78 HIS HA H 1 4.133 0.015 . 1 . 535 . . 78 HIS HA . 18586 1 811 . 1 1 78 78 HIS HB2 H 1 2.737 0.013 . 1 . 802 . . 78 HIS HB2 . 18586 1 812 . 1 1 78 78 HIS HB3 H 1 3.154 0.017 . 1 . 800 . . 78 HIS HB3 . 18586 1 813 . 1 1 78 78 HIS HD2 H 1 7.003 0.006 . 1 . 842 . . 78 HIS HD2 . 18586 1 814 . 1 1 78 78 HIS C C 13 176.836 0.2 . 1 . 384 . . 78 HIS C . 18586 1 815 . 1 1 78 78 HIS CA C 13 58.784 0.055 . 1 . 109 . . 78 HIS CA . 18586 1 816 . 1 1 78 78 HIS CB C 13 28.529 0.027 . 1 . 110 . . 78 HIS CB . 18586 1 817 . 1 1 78 78 HIS CD2 C 13 130.312 0.001 . 1 . 841 . . 78 HIS CD2 . 18586 1 818 . 1 1 78 78 HIS N N 15 119.301 0.045 . 1 . 108 . . 78 HIS N . 18586 1 819 . 1 1 79 79 ILE H H 1 8.253 0.012 . 1 . 111 . . 79 ILE H . 18586 1 820 . 1 1 79 79 ILE HA H 1 3.545 0.016 . 1 . 536 . . 79 ILE HA . 18586 1 821 . 1 1 79 79 ILE HB H 1 1.857 0.015 . 1 . 567 . . 79 ILE HB . 18586 1 822 . 1 1 79 79 ILE HG12 H 1 1.347 0.016 . 2 . 569 . . 79 ILE HG12 . 18586 1 823 . 1 1 79 79 ILE HG13 H 1 1.662 0.013 . 2 . 568 . . 79 ILE HG13 . 18586 1 824 . 1 1 79 79 ILE HG21 H 1 0.908 0.009 . 1 . 570 . . 79 ILE HG21 . 18586 1 825 . 1 1 79 79 ILE HG22 H 1 0.908 0.009 . 1 . 570 . . 79 ILE HG22 . 18586 1 826 . 1 1 79 79 ILE HG23 H 1 0.908 0.009 . 1 . 570 . . 79 ILE HG23 . 18586 1 827 . 1 1 79 79 ILE HD11 H 1 0.885 0.015 . 1 . 571 . . 79 ILE HD11 . 18586 1 828 . 1 1 79 79 ILE HD12 H 1 0.885 0.015 . 1 . 571 . . 79 ILE HD12 . 18586 1 829 . 1 1 79 79 ILE HD13 H 1 0.885 0.015 . 1 . 571 . . 79 ILE HD13 . 18586 1 830 . 1 1 79 79 ILE C C 13 178.108 0.2 . 1 . 385 . . 79 ILE C . 18586 1 831 . 1 1 79 79 ILE CA C 13 64.829 0.063 . 1 . 113 . . 79 ILE CA . 18586 1 832 . 1 1 79 79 ILE CB C 13 37.947 0.025 . 1 . 114 . . 79 ILE CB . 18586 1 833 . 1 1 79 79 ILE CG1 C 13 28.859 0.068 . 1 . 466 . . 79 ILE CG1 . 18586 1 834 . 1 1 79 79 ILE CG2 C 13 17.556 0.07 . 1 . 467 . . 79 ILE CG2 . 18586 1 835 . 1 1 79 79 ILE CD1 C 13 13.609 0.03 . 1 . 468 . . 79 ILE CD1 . 18586 1 836 . 1 1 79 79 ILE N N 15 116.732 0.04 . 1 . 112 . . 79 ILE N . 18586 1 837 . 1 1 80 80 ARG H H 1 7.295 0.008 . 1 . 115 . . 80 ARG H . 18586 1 838 . 1 1 80 80 ARG HA H 1 3.910 0.01 . 1 . 537 . . 80 ARG HA . 18586 1 839 . 1 1 80 80 ARG HB2 H 1 1.593 0.003 . 2 . 914 . . 80 ARG HB2 . 18586 1 840 . 1 1 80 80 ARG HB3 H 1 1.657 0.002 . 2 . 913 . . 80 ARG HB3 . 18586 1 841 . 1 1 80 80 ARG HG2 H 1 1.274 0.007 . 2 . 916 . . 80 ARG HG2 . 18586 1 842 . 1 1 80 80 ARG HG3 H 1 1.417 0.016 . 2 . 915 . . 80 ARG HG3 . 18586 1 843 . 1 1 80 80 ARG HD2 H 1 3.019 0.006 . 1 . 912 . . 80 ARG HD2 . 18586 1 844 . 1 1 80 80 ARG HD3 H 1 3.021 0.005 . 1 . 911 . . 80 ARG HD3 . 18586 1 845 . 1 1 80 80 ARG C C 13 176.590 0.2 . 1 . 386 . . 80 ARG C . 18586 1 846 . 1 1 80 80 ARG CA C 13 58.192 0.052 . 1 . 117 . . 80 ARG CA . 18586 1 847 . 1 1 80 80 ARG CB C 13 29.900 0.004 . 1 . 118 . . 80 ARG CB . 18586 1 848 . 1 1 80 80 ARG CG C 13 27.179 0.0 . 1 . 465 . . 80 ARG CG . 18586 1 849 . 1 1 80 80 ARG CD C 13 43.232 0.0 . 1 . 464 . . 80 ARG CD . 18586 1 850 . 1 1 80 80 ARG N N 15 119.229 0.053 . 1 . 116 . . 80 ARG N . 18586 1 851 . 1 1 81 81 HIS H H 1 7.269 0.012 . 1 . 179 . . 81 HIS H . 18586 1 852 . 1 1 81 81 HIS HA H 1 4.608 0.011 . 1 . 538 . . 81 HIS HA . 18586 1 853 . 1 1 81 81 HIS HB2 H 1 2.717 0.02 . 2 . 804 . . 81 HIS HB2 . 18586 1 854 . 1 1 81 81 HIS HB3 H 1 3.157 0.026 . 2 . 803 . . 81 HIS HB3 . 18586 1 855 . 1 1 81 81 HIS C C 13 174.531 0.2 . 1 . 387 . . 81 HIS C . 18586 1 856 . 1 1 81 81 HIS CA C 13 54.913 0.013 . 1 . 181 . . 81 HIS CA . 18586 1 857 . 1 1 81 81 HIS CB C 13 28.647 0.046 . 1 . 182 . . 81 HIS CB . 18586 1 858 . 1 1 81 81 HIS N N 15 115.839 0.04 . 1 . 180 . . 81 HIS N . 18586 1 859 . 1 1 82 82 HIS H H 1 7.325 0.021 . 1 . 183 . . 82 HIS H . 18586 1 860 . 1 1 82 82 HIS HA H 1 3.981 0.015 . 1 . 539 . . 82 HIS HA . 18586 1 861 . 1 1 82 82 HIS HB2 H 1 3.120 0.044 . 1 . 732 . . 82 HIS HB2 . 18586 1 862 . 1 1 82 82 HIS HB3 H 1 2.885 0.013 . 1 . 733 . . 82 HIS HB3 . 18586 1 863 . 1 1 82 82 HIS HD2 H 1 6.187 0.003 . 1 . 858 . . 82 HIS HD2 . 18586 1 864 . 1 1 82 82 HIS HE1 H 1 7.907 0.001 . 1 . 831 . . 82 HIS HE1 . 18586 1 865 . 1 1 82 82 HIS C C 13 174.904 0.2 . 1 . 388 . . 82 HIS C . 18586 1 866 . 1 1 82 82 HIS CA C 13 58.009 0.02 . 1 . 185 . . 82 HIS CA . 18586 1 867 . 1 1 82 82 HIS CB C 13 29.240 0.061 . 1 . 186 . . 82 HIS CB . 18586 1 868 . 1 1 82 82 HIS CD2 C 13 129.375 0.2 . 1 . 856 . . 82 HIS CD2 . 18586 1 869 . 1 1 82 82 HIS CE1 C 13 142.684 0.2 . 1 . 830 . . 82 HIS CE1 . 18586 1 870 . 1 1 82 82 HIS N N 15 120.912 0.068 . 1 . 184 . . 82 HIS N . 18586 1 871 . 1 1 83 83 ASP H H 1 7.960 0.008 . 1 . 187 . . 83 ASP H . 18586 1 872 . 1 1 83 83 ASP HA H 1 4.326 0.012 . 1 . 540 . . 83 ASP HA . 18586 1 873 . 1 1 83 83 ASP HB2 H 1 2.512 0.003 . 2 . 598 . . 83 ASP HB2 . 18586 1 874 . 1 1 83 83 ASP HB3 H 1 2.597 0.004 . 2 . 597 . . 83 ASP HB3 . 18586 1 875 . 1 1 83 83 ASP CA C 13 55.889 0.023 . 1 . 189 . . 83 ASP CA . 18586 1 876 . 1 1 83 83 ASP CB C 13 41.649 0.019 . 1 . 190 . . 83 ASP CB . 18586 1 877 . 1 1 83 83 ASP N N 15 127.886 0.034 . 1 . 188 . . 83 ASP N . 18586 1 stop_ save_