data_25386 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25386 _Entry.Title ; Chemical shift assignments of Zinc finger Domain of Methionine amino peptidase 1 from Homo sapiens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-12-10 _Entry.Accession_date 2014-12-10 _Entry.Last_release_date 2016-02-18 _Entry.Original_release_date 2016-02-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1.1.61 _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.ORCID _Entry_author.Entry_ID 1 Kavitha Rachineni . . . . 25386 2 Tarun Arya . . . . 25386 3 'kiran kumar' singarapu . . . . 25386 4 Jagadeesh Bharatam . . . . 25386 5 Anthony Addlagatta . . . . 25386 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25386 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 267 25386 '15N chemical shifts' 78 25386 '1H chemical shifts' 426 25386 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 . . 2016-02-18 2014-12-10 update BMRB 'update entry citation' 25386 1 . . 2015-02-25 2014-12-10 original author 'original release' 25386 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25386 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25921012 _Citation.Full_citation . _Citation.Title ; Chemical shift assignments of zinc finger domain of methionine aminopeptidase 1 (MetAP1) from Homo sapiens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 2 _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 351 _Citation.Page_last 353 _Citation.Year 2015 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kavitha Rachineni . . . . 25386 1 2 Tarun Arya . . . . 25386 1 3 'Kiran kumar' Singarapu . . . . 25386 1 4 Anthony Addlagatta . . . . 25386 1 5 Jagadeesh Bharatam . . . . 25386 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25386 _Assembly.ID 1 _Assembly.Name 'zinc finger domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'zinc finger domain of METap 1' 1 $zinc_finger_domain_of_METAP1 . . yes native no no . . . 25386 1 2 'ZINC ION, 1' 2 $entity_ZN . . no native no no . . . 25386 1 3 'ZINC ION, 2' 2 $entity_ZN . . no native no no . . . 25386 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_zinc_finger_domain_of_METAP1 _Entity.Sf_category entity _Entity.Sf_framecode zinc_finger_domain_of_METAP1 _Entity.Entry_ID 25386 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name zinc_finger_domain_of_METAP1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MMAAVETRVCETDGCSSEAK LQCPTCIKLGIQGSYFCSQE CFKGSWATHKLLHKKAKDEK AKREVSSWTVEGDINTDPWA GYRY ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25386 1 2 2 GLY . 25386 1 3 3 SER . 25386 1 4 4 SER . 25386 1 5 5 HIS . 25386 1 6 6 HIS . 25386 1 7 7 HIS . 25386 1 8 8 HIS . 25386 1 9 9 HIS . 25386 1 10 10 HIS . 25386 1 11 11 SER . 25386 1 12 12 SER . 25386 1 13 13 GLY . 25386 1 14 14 LEU . 25386 1 15 15 VAL . 25386 1 16 16 PRO . 25386 1 17 17 ARG . 25386 1 18 18 GLY . 25386 1 19 19 SER . 25386 1 20 20 HIS . 25386 1 21 21 MET . 25386 1 22 22 MET . 25386 1 23 23 ALA . 25386 1 24 24 ALA . 25386 1 25 25 VAL . 25386 1 26 26 GLU . 25386 1 27 27 THR . 25386 1 28 28 ARG . 25386 1 29 29 VAL . 25386 1 30 30 CYS . 25386 1 31 31 GLU . 25386 1 32 32 THR . 25386 1 33 33 ASP . 25386 1 34 34 GLY . 25386 1 35 35 CYS . 25386 1 36 36 SER . 25386 1 37 37 SER . 25386 1 38 38 GLU . 25386 1 39 39 ALA . 25386 1 40 40 LYS . 25386 1 41 41 LEU . 25386 1 42 42 GLN . 25386 1 43 43 CYS . 25386 1 44 44 PRO . 25386 1 45 45 THR . 25386 1 46 46 CYS . 25386 1 47 47 ILE . 25386 1 48 48 LYS . 25386 1 49 49 LEU . 25386 1 50 50 GLY . 25386 1 51 51 ILE . 25386 1 52 52 GLN . 25386 1 53 53 GLY . 25386 1 54 54 SER . 25386 1 55 55 TYR . 25386 1 56 56 PHE . 25386 1 57 57 CYS . 25386 1 58 58 SER . 25386 1 59 59 GLN . 25386 1 60 60 GLU . 25386 1 61 61 CYS . 25386 1 62 62 PHE . 25386 1 63 63 LYS . 25386 1 64 64 GLY . 25386 1 65 65 SER . 25386 1 66 66 TRP . 25386 1 67 67 ALA . 25386 1 68 68 THR . 25386 1 69 69 HIS . 25386 1 70 70 LYS . 25386 1 71 71 LEU . 25386 1 72 72 LEU . 25386 1 73 73 HIS . 25386 1 74 74 LYS . 25386 1 75 75 LYS . 25386 1 76 76 ALA . 25386 1 77 77 LYS . 25386 1 78 78 ASP . 25386 1 79 79 GLU . 25386 1 80 80 LYS . 25386 1 81 81 ALA . 25386 1 82 82 LYS . 25386 1 83 83 ARG . 25386 1 84 84 GLU . 25386 1 85 85 VAL . 25386 1 86 86 SER . 25386 1 87 87 SER . 25386 1 88 88 TRP . 25386 1 89 89 THR . 25386 1 90 90 VAL . 25386 1 91 91 GLU . 25386 1 92 92 GLY . 25386 1 93 93 ASP . 25386 1 94 94 ILE . 25386 1 95 95 ASN . 25386 1 96 96 THR . 25386 1 97 97 ASP . 25386 1 98 98 PRO . 25386 1 99 99 TRP . 25386 1 100 100 ALA . 25386 1 101 101 GLY . 25386 1 102 102 TYR . 25386 1 103 103 ARG . 25386 1 104 104 TYR . 25386 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 25386 1 . GLY 2 2 25386 1 . SER 3 3 25386 1 . SER 4 4 25386 1 . HIS 5 5 25386 1 . HIS 6 6 25386 1 . HIS 7 7 25386 1 . HIS 8 8 25386 1 . HIS 9 9 25386 1 . HIS 10 10 25386 1 . SER 11 11 25386 1 . SER 12 12 25386 1 . GLY 13 13 25386 1 . LEU 14 14 25386 1 . VAL 15 15 25386 1 . PRO 16 16 25386 1 . ARG 17 17 25386 1 . GLY 18 18 25386 1 . SER 19 19 25386 1 . HIS 20 20 25386 1 . MET 21 21 25386 1 . MET 22 22 25386 1 . ALA 23 23 25386 1 . ALA 24 24 25386 1 . VAL 25 25 25386 1 . GLU 26 26 25386 1 . THR 27 27 25386 1 . ARG 28 28 25386 1 . VAL 29 29 25386 1 . CYS 30 30 25386 1 . GLU 31 31 25386 1 . THR 32 32 25386 1 . ASP 33 33 25386 1 . GLY 34 34 25386 1 . CYS 35 35 25386 1 . SER 36 36 25386 1 . SER 37 37 25386 1 . GLU 38 38 25386 1 . ALA 39 39 25386 1 . LYS 40 40 25386 1 . LEU 41 41 25386 1 . GLN 42 42 25386 1 . CYS 43 43 25386 1 . PRO 44 44 25386 1 . THR 45 45 25386 1 . CYS 46 46 25386 1 . ILE 47 47 25386 1 . LYS 48 48 25386 1 . LEU 49 49 25386 1 . GLY 50 50 25386 1 . ILE 51 51 25386 1 . GLN 52 52 25386 1 . GLY 53 53 25386 1 . SER 54 54 25386 1 . TYR 55 55 25386 1 . PHE 56 56 25386 1 . CYS 57 57 25386 1 . SER 58 58 25386 1 . GLN 59 59 25386 1 . GLU 60 60 25386 1 . CYS 61 61 25386 1 . PHE 62 62 25386 1 . LYS 63 63 25386 1 . GLY 64 64 25386 1 . SER 65 65 25386 1 . TRP 66 66 25386 1 . ALA 67 67 25386 1 . THR 68 68 25386 1 . HIS 69 69 25386 1 . LYS 70 70 25386 1 . LEU 71 71 25386 1 . LEU 72 72 25386 1 . HIS 73 73 25386 1 . LYS 74 74 25386 1 . LYS 75 75 25386 1 . ALA 76 76 25386 1 . LYS 77 77 25386 1 . ASP 78 78 25386 1 . GLU 79 79 25386 1 . LYS 80 80 25386 1 . ALA 81 81 25386 1 . LYS 82 82 25386 1 . ARG 83 83 25386 1 . GLU 84 84 25386 1 . VAL 85 85 25386 1 . SER 86 86 25386 1 . SER 87 87 25386 1 . TRP 88 88 25386 1 . THR 89 89 25386 1 . VAL 90 90 25386 1 . GLU 91 91 25386 1 . GLY 92 92 25386 1 . ASP 93 93 25386 1 . ILE 94 94 25386 1 . ASN 95 95 25386 1 . THR 96 96 25386 1 . ASP 97 97 25386 1 . PRO 98 98 25386 1 . TRP 99 99 25386 1 . ALA 100 100 25386 1 . GLY 101 101 25386 1 . TYR 102 102 25386 1 . ARG 103 103 25386 1 . TYR 104 104 25386 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25386 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 . _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 25386 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 25386 2 ZN 'Three letter code' 25386 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 25386 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 25386 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $zinc_finger_domain_of_METAP1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25386 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 25386 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $zinc_finger_domain_of_METAP1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pET-28a(+) . . . 25386 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 25386 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 25386 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25386 ZN [Zn++] SMILES CACTVS 3.341 25386 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25386 ZN [Zn+2] SMILES ACDLabs 10.04 25386 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25386 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25386 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 25386 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25386 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 . 25386 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25386 _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 'zinc finger domain of METAP1' '[U-98% 13C; U-98% 15N]' . . 1 $zinc_finger_domain_of_METAP1 . protein 300 . . uM . . . . 25386 1 2 Tris 'natural abundance' . . . . . buffer 25 . . mM . . . . 25386 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25386 1 4 D2O U-2H . . . . . solvent 10 . . % . . . . 25386 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25386 _Sample.ID 2 _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 'zinc finger domain of METAP1' '[U-98% 15N]' . . 1 $zinc_finger_domain_of_METAP1 . protein 300 . . uM . . . . 25386 2 2 Tris 'natural abundance' . . . . . buffer 25 . . mM . . . . 25386 2 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25386 2 4 D2O U-2H . . . . . solvent 10 . . % . . . . 25386 2 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 25386 _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' 25 . mM 25386 1 pH 8.5 . pH 25386 1 pressure 1 . atm 25386 1 temperature 298 . K 25386 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25386 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25386 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25386 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25386 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25386 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25386 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25386 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25386 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25386 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25386 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25386 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25386 4 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 25386 _Software.ID 5 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 25386 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25386 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25386 _Software.ID 6 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25386 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25386 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25386 _Software.ID 7 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25386 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25386 7 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 25386 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25386 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25386 _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 Bruker Avance . 700 . . . 25386 1 2 spectrometer_2 Bruker Avance . 600 . . . 25386 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 25386 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25386 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25386 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25386 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25386 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25386 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25386 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25386 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25386 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25386 _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 . . . . . . . . . 25386 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25386 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25386 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25386 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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_1 isotropic 25386 1 2 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 25386 1 3 '3D HNCO' 1 $sample_1 isotropic 25386 1 4 '3D CBCA(CO)NH' 1 $sample_1 isotropic 25386 1 5 '3D HNCACB' 1 $sample_1 isotropic 25386 1 6 '3D HBHA(CO)NH' 1 $sample_1 isotropic 25386 1 7 '3D 1H-15N NOESY' 1 $sample_1 isotropic 25386 1 8 '3D 1H-13C NOESY' 1 $sample_1 isotropic 25386 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 21 21 MET HB2 H 1 2.214 0.01 . 2 . . . . 21 MET HB2 . 25386 1 2 . 1 1 21 21 MET HB3 H 1 3.082 0.01 . 2 . . . . 21 MET HB3 . 25386 1 3 . 1 1 21 21 MET C C 13 175.288 0.1 . 1 . . . . 21 MET C . 25386 1 4 . 1 1 21 21 MET CB C 13 31.12 0.1 . 1 . . . . 21 MET CB . 25386 1 5 . 1 1 22 22 MET H H 1 8.152 0.007 . 1 . . . . 22 MET H . 25386 1 6 . 1 1 22 22 MET C C 13 175.788 0.1 . 1 . . . . 22 MET C . 25386 1 7 . 1 1 22 22 MET N N 15 121.993 0.018 . 1 . . . . 22 MET N . 25386 1 8 . 1 1 23 23 ALA H H 1 8.148 0.002 . 1 . . . . 23 ALA H . 25386 1 9 . 1 1 23 23 ALA HA H 1 4.242 0.01 . 1 . . . . 23 ALA HA . 25386 1 10 . 1 1 23 23 ALA HB1 H 1 1.331 0.01 . 1 . . . . 23 ALA QB . 25386 1 11 . 1 1 23 23 ALA HB2 H 1 1.331 0.01 . 1 . . . . 23 ALA QB . 25386 1 12 . 1 1 23 23 ALA HB3 H 1 1.331 0.01 . 1 . . . . 23 ALA QB . 25386 1 13 . 1 1 23 23 ALA C C 13 177.255 0.1 . 1 . . . . 23 ALA C . 25386 1 14 . 1 1 23 23 ALA CA C 13 53.586 0.1 . 1 . . . . 23 ALA CA . 25386 1 15 . 1 1 23 23 ALA CB C 13 20.11 0.1 . 1 . . . . 23 ALA CB . 25386 1 16 . 1 1 23 23 ALA N N 15 124.584 0.018 . 1 . . . . 23 ALA N . 25386 1 17 . 1 1 24 24 ALA H H 1 8.159 0.003 . 1 . . . . 24 ALA H . 25386 1 18 . 1 1 24 24 ALA HA H 1 4.255 0.01 . 1 . . . . 24 ALA HA . 25386 1 19 . 1 1 24 24 ALA HB1 H 1 1.332 0.01 . 1 . . . . 24 ALA QB . 25386 1 20 . 1 1 24 24 ALA HB2 H 1 1.332 0.01 . 1 . . . . 24 ALA QB . 25386 1 21 . 1 1 24 24 ALA HB3 H 1 1.332 0.01 . 1 . . . . 24 ALA QB . 25386 1 22 . 1 1 24 24 ALA C C 13 177.606 0.1 . 1 . . . . 24 ALA C . 25386 1 23 . 1 1 24 24 ALA CA C 13 53.279 0.1 . 1 . . . . 24 ALA CA . 25386 1 24 . 1 1 24 24 ALA CB C 13 20.098 0.1 . 1 . . . . 24 ALA CB . 25386 1 25 . 1 1 24 24 ALA N N 15 122.944 0.002 . 1 . . . . 24 ALA N . 25386 1 26 . 1 1 25 25 VAL H H 1 8.058 0.002 . 1 . . . . 25 VAL H . 25386 1 27 . 1 1 25 25 VAL HA H 1 4.015 0.01 . 1 . . . . 25 VAL HA . 25386 1 28 . 1 1 25 25 VAL HB H 1 2.013 0.01 . 1 . . . . 25 VAL HB . 25386 1 29 . 1 1 25 25 VAL HG11 H 1 0.866 0.01 . 2 . . . . 25 VAL QG1 . 25386 1 30 . 1 1 25 25 VAL HG12 H 1 0.866 0.01 . 2 . . . . 25 VAL QG1 . 25386 1 31 . 1 1 25 25 VAL HG13 H 1 0.866 0.01 . 2 . . . . 25 VAL QG1 . 25386 1 32 . 1 1 25 25 VAL HG21 H 1 0.87 0.01 . 2 . . . . 25 VAL QG2 . 25386 1 33 . 1 1 25 25 VAL HG22 H 1 0.87 0.01 . 2 . . . . 25 VAL QG2 . 25386 1 34 . 1 1 25 25 VAL HG23 H 1 0.87 0.01 . 2 . . . . 25 VAL QG2 . 25386 1 35 . 1 1 25 25 VAL C C 13 175.886 0.1 . 1 . . . . 25 VAL C . 25386 1 36 . 1 1 25 25 VAL CA C 13 63.304 0.1 . 1 . . . . 25 VAL CA . 25386 1 37 . 1 1 25 25 VAL CB C 13 33.708 0.1 . 1 . . . . 25 VAL CB . 25386 1 38 . 1 1 25 25 VAL CG1 C 13 21.614 0.1 . 1 . . . . 25 VAL CG1 . 25386 1 39 . 1 1 25 25 VAL CG2 C 13 21.776 0.1 . 1 . . . . 25 VAL CG2 . 25386 1 40 . 1 1 25 25 VAL N N 15 119.488 0.001 . 1 . . . . 25 VAL N . 25386 1 41 . 1 1 26 26 GLU H H 1 8.316 0.001 . 1 . . . . 26 GLU H . 25386 1 42 . 1 1 26 26 GLU HA H 1 4.274 0.01 . 1 . . . . 26 GLU HA . 25386 1 43 . 1 1 26 26 GLU HB2 H 1 1.929 0.01 . 2 . . . . 26 GLU HB2 . 25386 1 44 . 1 1 26 26 GLU HB3 H 1 1.829 0.01 . 2 . . . . 26 GLU HB3 . 25386 1 45 . 1 1 26 26 GLU HG2 H 1 2.203 0.01 . 2 . . . . 26 GLU HG2 . 25386 1 46 . 1 1 26 26 GLU HG3 H 1 2.301 0.01 . 2 . . . . 26 GLU HG3 . 25386 1 47 . 1 1 26 26 GLU C C 13 175.984 0.1 . 1 . . . . 26 GLU C . 25386 1 48 . 1 1 26 26 GLU CA C 13 57.416 0.1 . 1 . . . . 26 GLU CA . 25386 1 49 . 1 1 26 26 GLU CB C 13 31.401 0.1 . 1 . . . . 26 GLU CB . 25386 1 50 . 1 1 26 26 GLU CG C 13 37.322 0.003 . 1 . . . . 26 GLU CG . 25386 1 51 . 1 1 26 26 GLU N N 15 124.051 0.1 . 1 . . . . 26 GLU N . 25386 1 52 . 1 1 27 27 THR H H 1 8.136 0.01 . 1 . . . . 27 THR H . 25386 1 53 . 1 1 27 27 THR HA H 1 4.17 0.01 . 1 . . . . 27 THR HA . 25386 1 54 . 1 1 27 27 THR HB H 1 3.968 0.01 . 1 . . . . 27 THR HB . 25386 1 55 . 1 1 27 27 THR HG21 H 1 1.083 0.01 . 1 . . . . 27 THR QG2 . 25386 1 56 . 1 1 27 27 THR HG22 H 1 1.083 0.01 . 1 . . . . 27 THR QG2 . 25386 1 57 . 1 1 27 27 THR HG23 H 1 1.083 0.01 . 1 . . . . 27 THR QG2 . 25386 1 58 . 1 1 27 27 THR C C 13 173.846 0.1 . 1 . . . . 27 THR C . 25386 1 59 . 1 1 27 27 THR CA C 13 62.869 0.1 . 1 . . . . 27 THR CA . 25386 1 60 . 1 1 27 27 THR CB C 13 70.803 0.1 . 1 . . . . 27 THR CB . 25386 1 61 . 1 1 27 27 THR CG2 C 13 22.366 0.1 . 1 . . . . 27 THR CG2 . 25386 1 62 . 1 1 27 27 THR N N 15 117.255 0.007 . 1 . . . . 27 THR N . 25386 1 63 . 1 1 28 28 ARG H H 1 8.55 0.001 . 1 . . . . 28 ARG H . 25386 1 64 . 1 1 28 28 ARG HA H 1 4.324 0.01 . 1 . . . . 28 ARG HA . 25386 1 65 . 1 1 28 28 ARG HB2 H 1 1.331 0.01 . 2 . . . . 28 ARG HB2 . 25386 1 66 . 1 1 28 28 ARG HB3 H 1 1.346 0.01 . 2 . . . . 28 ARG HB3 . 25386 1 67 . 1 1 28 28 ARG HD2 H 1 2.353 0.01 . 2 . . . . 28 ARG HD2 . 25386 1 68 . 1 1 28 28 ARG HD3 H 1 2.412 0.01 . 2 . . . . 28 ARG HD3 . 25386 1 69 . 1 1 28 28 ARG HG3 H 1 2.328 0.01 . 1 . . . . 28 ARG HG3 . 25386 1 70 . 1 1 28 28 ARG C C 13 174.979 0.1 . 1 . . . . 28 ARG C . 25386 1 71 . 1 1 28 28 ARG CA C 13 55.767 0.1 . 1 . . . . 28 ARG CA . 25386 1 72 . 1 1 28 28 ARG CB C 13 32.347 0.1 . 1 . . . . 28 ARG CB . 25386 1 73 . 1 1 28 28 ARG CD C 13 43.715 0.1 . 1 . . . . 28 ARG CD . 25386 1 74 . 1 1 28 28 ARG N N 15 125.191 0.004 . 1 . . . . 28 ARG N . 25386 1 75 . 1 1 29 29 VAL H H 1 8.271 0.002 . 1 . . . . 29 VAL H . 25386 1 76 . 1 1 29 29 VAL HA H 1 4.052 0.01 . 1 . . . . 29 VAL HA . 25386 1 77 . 1 1 29 29 VAL HB H 1 1.773 0.01 . 1 . . . . 29 VAL HB . 25386 1 78 . 1 1 29 29 VAL HG11 H 1 0.82 0.01 . 2 . . . . 29 VAL QG1 . 25386 1 79 . 1 1 29 29 VAL HG12 H 1 0.82 0.01 . 2 . . . . 29 VAL QG1 . 25386 1 80 . 1 1 29 29 VAL HG13 H 1 0.82 0.01 . 2 . . . . 29 VAL QG1 . 25386 1 81 . 1 1 29 29 VAL HG21 H 1 0.878 0.01 . 2 . . . . 29 VAL QG2 . 25386 1 82 . 1 1 29 29 VAL HG22 H 1 0.878 0.01 . 2 . . . . 29 VAL QG2 . 25386 1 83 . 1 1 29 29 VAL HG23 H 1 0.878 0.01 . 2 . . . . 29 VAL QG2 . 25386 1 84 . 1 1 29 29 VAL C C 13 174.039 0.1 . 1 . . . . 29 VAL C . 25386 1 85 . 1 1 29 29 VAL CA C 13 62.437 0.1 . 1 . . . . 29 VAL CA . 25386 1 86 . 1 1 29 29 VAL CB C 13 34.398 0.1 . 1 . . . . 29 VAL CB . 25386 1 87 . 1 1 29 29 VAL CG1 C 13 22.162 0.1 . 1 . . . . 29 VAL CG1 . 25386 1 88 . 1 1 29 29 VAL N N 15 123.246 0.003 . 1 . . . . 29 VAL N . 25386 1 89 . 1 1 30 30 CYS H H 1 8.159 0.003 . 1 . . . . 30 CYS H . 25386 1 90 . 1 1 30 30 CYS HA H 1 3.553 0.01 . 1 . . . . 30 CYS HA . 25386 1 91 . 1 1 30 30 CYS HB2 H 1 2.708 0.01 . 2 . . . . 30 CYS HB2 . 25386 1 92 . 1 1 30 30 CYS HB3 H 1 2.914 0.01 . 2 . . . . 30 CYS HB3 . 25386 1 93 . 1 1 30 30 CYS C C 13 173.493 0.1 . 1 . . . . 30 CYS C . 25386 1 94 . 1 1 30 30 CYS CA C 13 62.156 0.1 . 1 . . . . 30 CYS CA . 25386 1 95 . 1 1 30 30 CYS CB C 13 32.569 0.007 . 1 . . . . 30 CYS CB . 25386 1 96 . 1 1 30 30 CYS N N 15 127.536 0.003 . 1 . . . . 30 CYS N . 25386 1 97 . 1 1 31 31 GLU H H 1 8.038 0.003 . 1 . . . . 31 GLU H . 25386 1 98 . 1 1 31 31 GLU HA H 1 4.031 0.01 . 1 . . . . 31 GLU HA . 25386 1 99 . 1 1 31 31 GLU HB2 H 1 1.783 0.01 . 2 . . . . 31 GLU HB2 . 25386 1 100 . 1 1 31 31 GLU HB3 H 1 1.829 0.01 . 2 . . . . 31 GLU HB3 . 25386 1 101 . 1 1 31 31 GLU HG2 H 1 2.238 0.01 . 2 . . . . 31 GLU HG2 . 25386 1 102 . 1 1 31 31 GLU HG3 H 1 2.414 0.01 . 2 . . . . 31 GLU HG3 . 25386 1 103 . 1 1 31 31 GLU C C 13 177.938 0.1 . 1 . . . . 31 GLU C . 25386 1 104 . 1 1 31 31 GLU CA C 13 58.297 0.1 . 1 . . . . 31 GLU CA . 25386 1 105 . 1 1 31 31 GLU CB C 13 31.157 0.1 . 1 . . . . 31 GLU CB . 25386 1 106 . 1 1 31 31 GLU CG C 13 38.932 0.1 . 1 . . . . 31 GLU CG . 25386 1 107 . 1 1 31 31 GLU N N 15 125.236 0.134 . 1 . . . . 31 GLU N . 25386 1 108 . 1 1 32 32 THR H H 1 9.155 0.002 . 1 . . . . 32 THR H . 25386 1 109 . 1 1 32 32 THR HA H 1 4.158 0.01 . 1 . . . . 32 THR HA . 25386 1 110 . 1 1 32 32 THR HB H 1 4.532 0.01 . 1 . . . . 32 THR HB . 25386 1 111 . 1 1 32 32 THR HG21 H 1 1.227 0.01 . 1 . . . . 32 THR QG2 . 25386 1 112 . 1 1 32 32 THR HG22 H 1 1.227 0.01 . 1 . . . . 32 THR QG2 . 25386 1 113 . 1 1 32 32 THR HG23 H 1 1.227 0.01 . 1 . . . . 32 THR QG2 . 25386 1 114 . 1 1 32 32 THR C C 13 175.374 0.1 . 1 . . . . 32 THR C . 25386 1 115 . 1 1 32 32 THR CA C 13 65.148 0.1 . 1 . . . . 32 THR CA . 25386 1 116 . 1 1 32 32 THR CB C 13 69.153 0.1 . 1 . . . . 32 THR CB . 25386 1 117 . 1 1 32 32 THR CG2 C 13 23.256 0.1 . 1 . . . . 32 THR CG2 . 25386 1 118 . 1 1 32 32 THR N N 15 124.626 0.1 . 1 . . . . 32 THR N . 25386 1 119 . 1 1 33 33 ASP H H 1 8.945 0.003 . 1 . . . . 33 ASP H . 25386 1 120 . 1 1 33 33 ASP HA H 1 4.405 0.01 . 1 . . . . 33 ASP HA . 25386 1 121 . 1 1 33 33 ASP HB2 H 1 2.661 0.01 . 1 . . . . 33 ASP HB2 . 25386 1 122 . 1 1 33 33 ASP HB3 H 1 2.66 0.01 . 1 . . . . 33 ASP HB3 . 25386 1 123 . 1 1 33 33 ASP C C 13 176.668 0.1 . 1 . . . . 33 ASP C . 25386 1 124 . 1 1 33 33 ASP CA C 13 57.199 0.1 . 1 . . . . 33 ASP CA . 25386 1 125 . 1 1 33 33 ASP CB C 13 41.55 0.004 . 1 . . . . 33 ASP CB . 25386 1 126 . 1 1 33 33 ASP N N 15 130.584 0.001 . 1 . . . . 33 ASP N . 25386 1 127 . 1 1 34 34 GLY H H 1 8.974 0.001 . 1 . . . . 34 GLY H . 25386 1 128 . 1 1 34 34 GLY HA2 H 1 4.199 0.01 . 2 . . . . 34 GLY HA2 . 25386 1 129 . 1 1 34 34 GLY HA3 H 1 3.597 0.01 . 2 . . . . 34 GLY HA3 . 25386 1 130 . 1 1 34 34 GLY C C 13 172.987 0.1 . 1 . . . . 34 GLY C . 25386 1 131 . 1 1 34 34 GLY CA C 13 46.288 0.008 . 1 . . . . 34 GLY CA . 25386 1 132 . 1 1 34 34 GLY N N 15 115.186 0.017 . 1 . . . . 34 GLY N . 25386 1 133 . 1 1 35 35 CYS H H 1 7.792 0.002 . 1 . . . . 35 CYS H . 25386 1 134 . 1 1 35 35 CYS HA H 1 4.477 0.01 . 1 . . . . 35 CYS HA . 25386 1 135 . 1 1 35 35 CYS HB2 H 1 2.901 0.01 . 2 . . . . 35 CYS HB2 . 25386 1 136 . 1 1 35 35 CYS HB3 H 1 2.441 0.01 . 2 . . . . 35 CYS HB3 . 25386 1 137 . 1 1 35 35 CYS C C 13 175.307 0.1 . 1 . . . . 35 CYS C . 25386 1 138 . 1 1 35 35 CYS CA C 13 60.409 0.1 . 1 . . . . 35 CYS CA . 25386 1 139 . 1 1 35 35 CYS CB C 13 32.287 0.005 . 1 . . . . 35 CYS CB . 25386 1 140 . 1 1 35 35 CYS N N 15 124.684 0.004 . 1 . . . . 35 CYS N . 25386 1 141 . 1 1 36 36 SER H H 1 8.687 0.01 . 1 . . . . 36 SER H . 25386 1 142 . 1 1 36 36 SER HA H 1 4.725 0.01 . 1 . . . . 36 SER HA . 25386 1 143 . 1 1 36 36 SER HB2 H 1 3.847 0.01 . 2 . . . . 36 SER HB2 . 25386 1 144 . 1 1 36 36 SER HB3 H 1 3.919 0.01 . 2 . . . . 36 SER HB3 . 25386 1 145 . 1 1 36 36 SER C C 13 174.475 0.1 . 1 . . . . 36 SER C . 25386 1 146 . 1 1 36 36 SER CA C 13 58.067 0.1 . 1 . . . . 36 SER CA . 25386 1 147 . 1 1 36 36 SER CB C 13 64.793 0.1 . 1 . . . . 36 SER CB . 25386 1 148 . 1 1 36 36 SER N N 15 121.629 0.04 . 1 . . . . 36 SER N . 25386 1 149 . 1 1 37 37 SER H H 1 8.78 0.001 . 1 . . . . 37 SER H . 25386 1 150 . 1 1 37 37 SER HA H 1 4.472 0.01 . 1 . . . . 37 SER HA . 25386 1 151 . 1 1 37 37 SER HB2 H 1 3.88 0.01 . 2 . . . . 37 SER HB2 . 25386 1 152 . 1 1 37 37 SER HB3 H 1 3.928 0.01 . 2 . . . . 37 SER HB3 . 25386 1 153 . 1 1 37 37 SER C C 13 172.495 0.1 . 1 . . . . 37 SER C . 25386 1 154 . 1 1 37 37 SER CA C 13 60.763 0.1 . 1 . . . . 37 SER CA . 25386 1 155 . 1 1 37 37 SER CB C 13 65.221 0.004 . 1 . . . . 37 SER CB . 25386 1 156 . 1 1 37 37 SER N N 15 121.898 0.1 . 1 . . . . 37 SER N . 25386 1 157 . 1 1 38 38 GLU H H 1 8.534 0.003 . 1 . . . . 38 GLU H . 25386 1 158 . 1 1 38 38 GLU HA H 1 4.161 0.01 . 1 . . . . 38 GLU HA . 25386 1 159 . 1 1 38 38 GLU HB2 H 1 1.817 0.01 . 2 . . . . 38 GLU HB2 . 25386 1 160 . 1 1 38 38 GLU HB3 H 1 1.925 0.01 . 2 . . . . 38 GLU HB3 . 25386 1 161 . 1 1 38 38 GLU HG2 H 1 2.307 0.01 . 2 . . . . 38 GLU HG2 . 25386 1 162 . 1 1 38 38 GLU HG3 H 1 2.199 0.01 . 2 . . . . 38 GLU HG3 . 25386 1 163 . 1 1 38 38 GLU C C 13 176.283 0.1 . 1 . . . . 38 GLU C . 25386 1 164 . 1 1 38 38 GLU CA C 13 58.089 0.1 . 1 . . . . 38 GLU CA . 25386 1 165 . 1 1 38 38 GLU CB C 13 30.84 0.006 . 1 . . . . 38 GLU CB . 25386 1 166 . 1 1 38 38 GLU CG C 13 37.282 0.004 . 1 . . . . 38 GLU CG . 25386 1 167 . 1 1 38 38 GLU N N 15 123.036 0.1 . 1 . . . . 38 GLU N . 25386 1 168 . 1 1 39 39 ALA H H 1 8.393 0.003 . 1 . . . . 39 ALA H . 25386 1 169 . 1 1 39 39 ALA HA H 1 3.849 0.01 . 1 . . . . 39 ALA HA . 25386 1 170 . 1 1 39 39 ALA HB1 H 1 0.883 0.01 . 1 . . . . 39 ALA QB . 25386 1 171 . 1 1 39 39 ALA HB2 H 1 0.883 0.01 . 1 . . . . 39 ALA QB . 25386 1 172 . 1 1 39 39 ALA HB3 H 1 0.883 0.01 . 1 . . . . 39 ALA QB . 25386 1 173 . 1 1 39 39 ALA C C 13 176.248 0.1 . 1 . . . . 39 ALA C . 25386 1 174 . 1 1 39 39 ALA CA C 13 53.216 0.1 . 1 . . . . 39 ALA CA . 25386 1 175 . 1 1 39 39 ALA CB C 13 21.256 0.1 . 1 . . . . 39 ALA CB . 25386 1 176 . 1 1 39 39 ALA N N 15 125.743 0.001 . 1 . . . . 39 ALA N . 25386 1 177 . 1 1 40 40 LYS H H 1 8.326 0.002 . 1 . . . . 40 LYS H . 25386 1 178 . 1 1 40 40 LYS HA H 1 4.538 0.01 . 1 . . . . 40 LYS HA . 25386 1 179 . 1 1 40 40 LYS HB2 H 1 1.63 0.01 . 2 . . . . 40 LYS HB2 . 25386 1 180 . 1 1 40 40 LYS HB3 H 1 1.96 0.01 . 2 . . . . 40 LYS HB3 . 25386 1 181 . 1 1 40 40 LYS HG2 H 1 1.374 0.01 . 2 . . . . 40 LYS HG2 . 25386 1 182 . 1 1 40 40 LYS HG3 H 1 1.44 0.01 . 2 . . . . 40 LYS HG3 . 25386 1 183 . 1 1 40 40 LYS C C 13 175.246 0.1 . 1 . . . . 40 LYS C . 25386 1 184 . 1 1 40 40 LYS CA C 13 56.79 0.1 . 1 . . . . 40 LYS CA . 25386 1 185 . 1 1 40 40 LYS CB C 13 36.901 0.1 . 1 . . . . 40 LYS CB . 25386 1 186 . 1 1 40 40 LYS CG C 13 25.798 0.1 . 1 . . . . 40 LYS CG . 25386 1 187 . 1 1 40 40 LYS N N 15 118.815 0.02 . 1 . . . . 40 LYS N . 25386 1 188 . 1 1 41 41 LEU H H 1 8.534 0.003 . 1 . . . . 41 LEU H . 25386 1 189 . 1 1 41 41 LEU HA H 1 4.23 0.01 . 1 . . . . 41 LEU HA . 25386 1 190 . 1 1 41 41 LEU HB2 H 1 1.45 0.01 . 2 . . . . 41 LEU HB2 . 25386 1 191 . 1 1 41 41 LEU HB3 H 1 1.518 0.01 . 2 . . . . 41 LEU HB3 . 25386 1 192 . 1 1 41 41 LEU HD11 H 1 0.813 0.01 . 2 . . . . 41 LEU QD1 . 25386 1 193 . 1 1 41 41 LEU HD12 H 1 0.813 0.01 . 2 . . . . 41 LEU QD1 . 25386 1 194 . 1 1 41 41 LEU HD13 H 1 0.813 0.01 . 2 . . . . 41 LEU QD1 . 25386 1 195 . 1 1 41 41 LEU HD21 H 1 0.763 0.01 . 2 . . . . 41 LEU QD2 . 25386 1 196 . 1 1 41 41 LEU HD22 H 1 0.763 0.01 . 2 . . . . 41 LEU QD2 . 25386 1 197 . 1 1 41 41 LEU HD23 H 1 0.763 0.01 . 2 . . . . 41 LEU QD2 . 25386 1 198 . 1 1 41 41 LEU HG H 1 1.631 0.01 . 1 . . . . 41 LEU HG . 25386 1 199 . 1 1 41 41 LEU C C 13 177.133 0.1 . 1 . . . . 41 LEU C . 25386 1 200 . 1 1 41 41 LEU CA C 13 55.966 0.1 . 1 . . . . 41 LEU CA . 25386 1 201 . 1 1 41 41 LEU CB C 13 43.659 0.1 . 1 . . . . 41 LEU CB . 25386 1 202 . 1 1 41 41 LEU CD1 C 13 25.868 0.1 . 1 . . . . 41 LEU CD1 . 25386 1 203 . 1 1 41 41 LEU CD2 C 13 24.52 0.1 . 1 . . . . 41 LEU CD2 . 25386 1 204 . 1 1 41 41 LEU CG C 13 27.825 0.1 . 1 . . . . 41 LEU CG . 25386 1 205 . 1 1 41 41 LEU N N 15 120.495 0.1 . 1 . . . . 41 LEU N . 25386 1 206 . 1 1 42 42 GLN H H 1 8.097 0.01 . 1 . . . . 42 GLN H . 25386 1 207 . 1 1 42 42 GLN HA H 1 3.964 0.01 . 1 . . . . 42 GLN HA . 25386 1 208 . 1 1 42 42 GLN HB2 H 1 2 0.01 . 2 . . . . 42 GLN HB2 . 25386 1 209 . 1 1 42 42 GLN HB3 H 1 2.085 0.01 . 2 . . . . 42 GLN HB3 . 25386 1 210 . 1 1 42 42 GLN CB C 13 28.319 0.1 . 1 . . . . 42 GLN CB . 25386 1 211 . 1 1 42 42 GLN N N 15 122.887 0.1 . 1 . . . . 42 GLN N . 25386 1 212 . 1 1 45 45 THR H H 1 8.297 0.01 . 1 . . . . 45 THR H . 25386 1 213 . 1 1 45 45 THR HA H 1 3.91 0.01 . 1 . . . . 45 THR HA . 25386 1 214 . 1 1 45 45 THR HB H 1 3.683 0.01 . 1 . . . . 45 THR HB . 25386 1 215 . 1 1 45 45 THR HG21 H 1 0.603 0.01 . 1 . . . . 45 THR QG2 . 25386 1 216 . 1 1 45 45 THR HG22 H 1 0.603 0.01 . 1 . . . . 45 THR QG2 . 25386 1 217 . 1 1 45 45 THR HG23 H 1 0.603 0.01 . 1 . . . . 45 THR QG2 . 25386 1 218 . 1 1 45 45 THR C C 13 175.721 0.1 . 1 . . . . 45 THR C . 25386 1 219 . 1 1 45 45 THR CA C 13 67.812 0.1 . 1 . . . . 45 THR CA . 25386 1 220 . 1 1 45 45 THR CB C 13 69.912 0.1 . 1 . . . . 45 THR CB . 25386 1 221 . 1 1 45 45 THR CG2 C 13 22.006 0.1 . 1 . . . . 45 THR CG2 . 25386 1 222 . 1 1 45 45 THR N N 15 120.904 0.1 . 1 . . . . 45 THR N . 25386 1 223 . 1 1 46 46 CYS H H 1 8.878 0.004 . 1 . . . . 46 CYS H . 25386 1 224 . 1 1 46 46 CYS HA H 1 3.886 0.01 . 1 . . . . 46 CYS HA . 25386 1 225 . 1 1 46 46 CYS HB2 H 1 3.08 0.01 . 2 . . . . 46 CYS HB2 . 25386 1 226 . 1 1 46 46 CYS HB3 H 1 3.087 0.01 . 2 . . . . 46 CYS HB3 . 25386 1 227 . 1 1 46 46 CYS C C 13 177.855 0.1 . 1 . . . . 46 CYS C . 25386 1 228 . 1 1 46 46 CYS CA C 13 68.074 0.1 . 1 . . . . 46 CYS CA . 25386 1 229 . 1 1 46 46 CYS CB C 13 28.907 0.008 . 1 . . . . 46 CYS CB . 25386 1 230 . 1 1 46 46 CYS N N 15 127.276 0.1 . 1 . . . . 46 CYS N . 25386 1 231 . 1 1 47 47 ILE H H 1 7.452 0.004 . 1 . . . . 47 ILE H . 25386 1 232 . 1 1 47 47 ILE HA H 1 3.671 0.01 . 1 . . . . 47 ILE HA . 25386 1 233 . 1 1 47 47 ILE HB H 1 1.767 0.01 . 1 . . . . 47 ILE HB . 25386 1 234 . 1 1 47 47 ILE HD11 H 1 0.707 0.01 . 1 . . . . 47 ILE QD1 . 25386 1 235 . 1 1 47 47 ILE HD12 H 1 0.707 0.01 . 1 . . . . 47 ILE QD1 . 25386 1 236 . 1 1 47 47 ILE HD13 H 1 0.707 0.01 . 1 . . . . 47 ILE QD1 . 25386 1 237 . 1 1 47 47 ILE HG12 H 1 1.354 0.01 . 2 . . . . 47 ILE HG12 . 25386 1 238 . 1 1 47 47 ILE HG13 H 1 1.107 0.01 . 2 . . . . 47 ILE HG13 . 25386 1 239 . 1 1 47 47 ILE HG21 H 1 0.817 0.01 . 1 . . . . 47 ILE QG2 . 25386 1 240 . 1 1 47 47 ILE HG22 H 1 0.817 0.01 . 1 . . . . 47 ILE QG2 . 25386 1 241 . 1 1 47 47 ILE HG23 H 1 0.817 0.01 . 1 . . . . 47 ILE QG2 . 25386 1 242 . 1 1 47 47 ILE C C 13 180.038 0.1 . 1 . . . . 47 ILE C . 25386 1 243 . 1 1 47 47 ILE CA C 13 66.242 0.1 . 1 . . . . 47 ILE CA . 25386 1 244 . 1 1 47 47 ILE CB C 13 38.956 0.1 . 1 . . . . 47 ILE CB . 25386 1 245 . 1 1 47 47 ILE CD1 C 13 14.615 0.1 . 1 . . . . 47 ILE CD1 . 25386 1 246 . 1 1 47 47 ILE CG1 C 13 28.143 0.1 . 1 . . . . 47 ILE CG1 . 25386 1 247 . 1 1 47 47 ILE CG2 C 13 17.866 0.1 . 1 . . . . 47 ILE CG2 . 25386 1 248 . 1 1 47 47 ILE N N 15 117.289 0.001 . 1 . . . . 47 ILE N . 25386 1 249 . 1 1 48 48 LYS H H 1 7.353 0.003 . 1 . . . . 48 LYS H . 25386 1 250 . 1 1 48 48 LYS HA H 1 3.984 0.01 . 1 . . . . 48 LYS HA . 25386 1 251 . 1 1 48 48 LYS HB2 H 1 1.926 0.01 . 2 . . . . 48 LYS HB2 . 25386 1 252 . 1 1 48 48 LYS HB3 H 1 1.942 0.01 . 2 . . . . 48 LYS HB3 . 25386 1 253 . 1 1 48 48 LYS HD2 H 1 1.634 0.01 . 2 . . . . 48 LYS HD2 . 25386 1 254 . 1 1 48 48 LYS HD3 H 1 1.587 0.01 . 2 . . . . 48 LYS HD3 . 25386 1 255 . 1 1 48 48 LYS HG2 H 1 1.417 0.01 . 2 . . . . 48 LYS HG2 . 25386 1 256 . 1 1 48 48 LYS HG3 H 1 1.527 0.01 . 2 . . . . 48 LYS HG3 . 25386 1 257 . 1 1 48 48 LYS C C 13 178.352 0.1 . 1 . . . . 48 LYS C . 25386 1 258 . 1 1 48 48 LYS CA C 13 60.157 0.1 . 1 . . . . 48 LYS CA . 25386 1 259 . 1 1 48 48 LYS CB C 13 33.144 0.1 . 1 . . . . 48 LYS CB . 25386 1 260 . 1 1 48 48 LYS CD C 13 30.204 0.1 . 1 . . . . 48 LYS CD . 25386 1 261 . 1 1 48 48 LYS CG C 13 26.469 0.007 . 1 . . . . 48 LYS CG . 25386 1 262 . 1 1 48 48 LYS N N 15 120.733 0.004 . 1 . . . . 48 LYS N . 25386 1 263 . 1 1 49 49 LEU H H 1 7.877 0.003 . 1 . . . . 49 LEU H . 25386 1 264 . 1 1 49 49 LEU HA H 1 4.25 0.01 . 1 . . . . 49 LEU HA . 25386 1 265 . 1 1 49 49 LEU HB2 H 1 1.729 0.01 . 2 . . . . 49 LEU HB2 . 25386 1 266 . 1 1 49 49 LEU HB3 H 1 1.55 0.01 . 2 . . . . 49 LEU HB3 . 25386 1 267 . 1 1 49 49 LEU HD11 H 1 0.723 0.01 . 2 . . . . 49 LEU QD1 . 25386 1 268 . 1 1 49 49 LEU HD12 H 1 0.723 0.01 . 2 . . . . 49 LEU QD1 . 25386 1 269 . 1 1 49 49 LEU HD13 H 1 0.723 0.01 . 2 . . . . 49 LEU QD1 . 25386 1 270 . 1 1 49 49 LEU HD21 H 1 0.76 0.01 . 2 . . . . 49 LEU QD2 . 25386 1 271 . 1 1 49 49 LEU HD22 H 1 0.76 0.01 . 2 . . . . 49 LEU QD2 . 25386 1 272 . 1 1 49 49 LEU HD23 H 1 0.76 0.01 . 2 . . . . 49 LEU QD2 . 25386 1 273 . 1 1 49 49 LEU HG H 1 1.732 0.01 . 1 . . . . 49 LEU HG . 25386 1 274 . 1 1 49 49 LEU C C 13 177.012 0.1 . 1 . . . . 49 LEU C . 25386 1 275 . 1 1 49 49 LEU CA C 13 55.932 0.1 . 1 . . . . 49 LEU CA . 25386 1 276 . 1 1 49 49 LEU CB C 13 44.19 0.1 . 1 . . . . 49 LEU CB . 25386 1 277 . 1 1 49 49 LEU CD1 C 13 27.117 0.1 . 1 . . . . 49 LEU CD1 . 25386 1 278 . 1 1 49 49 LEU CD2 C 13 23.055 0.1 . 1 . . . . 49 LEU CD2 . 25386 1 279 . 1 1 49 49 LEU CG C 13 27.877 0.1 . 1 . . . . 49 LEU CG . 25386 1 280 . 1 1 49 49 LEU N N 15 116.788 0.008 . 1 . . . . 49 LEU N . 25386 1 281 . 1 1 50 50 GLY H H 1 7.86 0.002 . 1 . . . . 50 GLY H . 25386 1 282 . 1 1 50 50 GLY HA2 H 1 4.018 0.01 . 2 . . . . 50 GLY HA2 . 25386 1 283 . 1 1 50 50 GLY HA3 H 1 3.769 0.01 . 2 . . . . 50 GLY HA3 . 25386 1 284 . 1 1 50 50 GLY C C 13 174.538 0.1 . 1 . . . . 50 GLY C . 25386 1 285 . 1 1 50 50 GLY CA C 13 47.102 0.1 . 1 . . . . 50 GLY CA . 25386 1 286 . 1 1 50 50 GLY N N 15 109.206 0.013 . 1 . . . . 50 GLY N . 25386 1 287 . 1 1 51 51 ILE H H 1 8.162 0.002 . 1 . . . . 51 ILE H . 25386 1 288 . 1 1 51 51 ILE HA H 1 4.001 0.01 . 1 . . . . 51 ILE HA . 25386 1 289 . 1 1 51 51 ILE HB H 1 1.772 0.01 . 1 . . . . 51 ILE HB . 25386 1 290 . 1 1 51 51 ILE HD11 H 1 1.021 0.01 . 1 . . . . 51 ILE QD1 . 25386 1 291 . 1 1 51 51 ILE HD12 H 1 1.021 0.01 . 1 . . . . 51 ILE QD1 . 25386 1 292 . 1 1 51 51 ILE HD13 H 1 1.021 0.01 . 1 . . . . 51 ILE QD1 . 25386 1 293 . 1 1 51 51 ILE HG12 H 1 1.497 0.01 . 2 . . . . 51 ILE HG12 . 25386 1 294 . 1 1 51 51 ILE HG13 H 1 1.02 0.01 . 2 . . . . 51 ILE HG13 . 25386 1 295 . 1 1 51 51 ILE HG21 H 1 0.946 0.01 . 1 . . . . 51 ILE QG2 . 25386 1 296 . 1 1 51 51 ILE HG22 H 1 0.946 0.01 . 1 . . . . 51 ILE QG2 . 25386 1 297 . 1 1 51 51 ILE HG23 H 1 0.946 0.01 . 1 . . . . 51 ILE QG2 . 25386 1 298 . 1 1 51 51 ILE C C 13 176.083 0.1 . 1 . . . . 51 ILE C . 25386 1 299 . 1 1 51 51 ILE CA C 13 62.415 0.1 . 1 . . . . 51 ILE CA . 25386 1 300 . 1 1 51 51 ILE CB C 13 39.682 0.1 . 1 . . . . 51 ILE CB . 25386 1 301 . 1 1 51 51 ILE CD1 C 13 16.009 0.1 . 1 . . . . 51 ILE CD1 . 25386 1 302 . 1 1 51 51 ILE CG1 C 13 28.72 0.005 . 1 . . . . 51 ILE CG1 . 25386 1 303 . 1 1 51 51 ILE CG2 C 13 18.514 0.1 . 1 . . . . 51 ILE CG2 . 25386 1 304 . 1 1 51 51 ILE N N 15 122.564 0.017 . 1 . . . . 51 ILE N . 25386 1 305 . 1 1 52 52 GLN H H 1 8.659 0.003 . 1 . . . . 52 GLN H . 25386 1 306 . 1 1 52 52 GLN HA H 1 4.33 0.01 . 1 . . . . 52 GLN HA . 25386 1 307 . 1 1 52 52 GLN HB2 H 1 2.1 0.01 . 2 . . . . 52 GLN HB2 . 25386 1 308 . 1 1 52 52 GLN HB3 H 1 1.929 0.01 . 2 . . . . 52 GLN HB3 . 25386 1 309 . 1 1 52 52 GLN HG2 H 1 2.326 0.01 . 2 . . . . 52 GLN HG2 . 25386 1 310 . 1 1 52 52 GLN HG3 H 1 2.383 0.01 . 2 . . . . 52 GLN HG3 . 25386 1 311 . 1 1 52 52 GLN C C 13 176.614 0.1 . 1 . . . . 52 GLN C . 25386 1 312 . 1 1 52 52 GLN CA C 13 56.556 0.1 . 1 . . . . 52 GLN CA . 25386 1 313 . 1 1 52 52 GLN CB C 13 30.308 0.1 . 1 . . . . 52 GLN CB . 25386 1 314 . 1 1 52 52 GLN CG C 13 35.02 0.1 . 1 . . . . 52 GLN CG . 25386 1 315 . 1 1 52 52 GLN N N 15 127.025 0.017 . 1 . . . . 52 GLN N . 25386 1 316 . 1 1 53 53 GLY H H 1 8.255 0.005 . 1 . . . . 53 GLY H . 25386 1 317 . 1 1 53 53 GLY HA2 H 1 4.152 0.01 . 2 . . . . 53 GLY HA2 . 25386 1 318 . 1 1 53 53 GLY HA3 H 1 3.77 0.01 . 2 . . . . 53 GLY HA3 . 25386 1 319 . 1 1 53 53 GLY C C 13 173.448 0.1 . 1 . . . . 53 GLY C . 25386 1 320 . 1 1 53 53 GLY CA C 13 46.684 0.009 . 1 . . . . 53 GLY CA . 25386 1 321 . 1 1 53 53 GLY N N 15 109.016 0.1 . 1 . . . . 53 GLY N . 25386 1 322 . 1 1 54 54 SER H H 1 8.671 0.001 . 1 . . . . 54 SER H . 25386 1 323 . 1 1 54 54 SER HA H 1 4.188 0.01 . 1 . . . . 54 SER HA . 25386 1 324 . 1 1 54 54 SER HB2 H 1 3.994 0.01 . 2 . . . . 54 SER HB2 . 25386 1 325 . 1 1 54 54 SER HB3 H 1 3.999 0.01 . 2 . . . . 54 SER HB3 . 25386 1 326 . 1 1 54 54 SER C C 13 172.249 0.1 . 1 . . . . 54 SER C . 25386 1 327 . 1 1 54 54 SER CA C 13 57.786 0.1 . 1 . . . . 54 SER CA . 25386 1 328 . 1 1 54 54 SER N N 15 118.192 0.1 . 1 . . . . 54 SER N . 25386 1 329 . 1 1 55 55 TYR H H 1 7.351 0.002 . 1 . . . . 55 TYR H . 25386 1 330 . 1 1 55 55 TYR HA H 1 5.147 0.01 . 1 . . . . 55 TYR HA . 25386 1 331 . 1 1 55 55 TYR HB2 H 1 2.437 0.01 . 2 . . . . 55 TYR HB2 . 25386 1 332 . 1 1 55 55 TYR HB3 H 1 2.516 0.01 . 2 . . . . 55 TYR HB3 . 25386 1 333 . 1 1 55 55 TYR C C 13 174.028 0.1 . 1 . . . . 55 TYR C . 25386 1 334 . 1 1 55 55 TYR CA C 13 56.798 0.1 . 1 . . . . 55 TYR CA . 25386 1 335 . 1 1 55 55 TYR CB C 13 41.511 0.009 . 1 . . . . 55 TYR CB . 25386 1 336 . 1 1 55 55 TYR N N 15 122.107 0.1 . 1 . . . . 55 TYR N . 25386 1 337 . 1 1 56 56 PHE H H 1 9.004 0.01 . 1 . . . . 56 PHE H . 25386 1 338 . 1 1 56 56 PHE HA H 1 6.039 0.01 . 1 . . . . 56 PHE HA . 25386 1 339 . 1 1 56 56 PHE HB2 H 1 2.786 0.01 . 2 . . . . 56 PHE HB2 . 25386 1 340 . 1 1 56 56 PHE HB3 H 1 2.694 0.01 . 2 . . . . 56 PHE HB3 . 25386 1 341 . 1 1 56 56 PHE C C 13 177.159 0.1 . 1 . . . . 56 PHE C . 25386 1 342 . 1 1 56 56 PHE CA C 13 57.145 0.1 . 1 . . . . 56 PHE CA . 25386 1 343 . 1 1 56 56 PHE CB C 13 40.013 0.007 . 1 . . . . 56 PHE CB . 25386 1 344 . 1 1 56 56 PHE N N 15 115.805 0.05 . 1 . . . . 56 PHE N . 25386 1 345 . 1 1 57 57 CYS H H 1 10.619 0.005 . 1 . . . . 57 CYS H . 25386 1 346 . 1 1 57 57 CYS HA H 1 4.819 0.01 . 1 . . . . 57 CYS HA . 25386 1 347 . 1 1 57 57 CYS HB2 H 1 3.067 0.01 . 2 . . . . 57 CYS HB2 . 25386 1 348 . 1 1 57 57 CYS HB3 H 1 2.592 0.01 . 2 . . . . 57 CYS HB3 . 25386 1 349 . 1 1 57 57 CYS C C 13 175.142 0.1 . 1 . . . . 57 CYS C . 25386 1 350 . 1 1 57 57 CYS CA C 13 61.587 0.1 . 1 . . . . 57 CYS CA . 25386 1 351 . 1 1 57 57 CYS CB C 13 32.561 0.002 . 1 . . . . 57 CYS CB . 25386 1 352 . 1 1 57 57 CYS N N 15 123.981 0.028 . 1 . . . . 57 CYS N . 25386 1 353 . 1 1 58 58 SER H H 1 7.364 0.001 . 1 . . . . 58 SER H . 25386 1 354 . 1 1 58 58 SER HA H 1 4.712 0.01 . 1 . . . . 58 SER HA . 25386 1 355 . 1 1 58 58 SER HB2 H 1 4.254 0.01 . 2 . . . . 58 SER HB2 . 25386 1 356 . 1 1 58 58 SER HB3 H 1 4.042 0.01 . 2 . . . . 58 SER HB3 . 25386 1 357 . 1 1 58 58 SER C C 13 173.822 0.1 . 1 . . . . 58 SER C . 25386 1 358 . 1 1 58 58 SER CA C 13 58.161 0.1 . 1 . . . . 58 SER CA . 25386 1 359 . 1 1 58 58 SER CB C 13 66.169 0.013 . 1 . . . . 58 SER CB . 25386 1 360 . 1 1 58 58 SER N N 15 112.807 0.1 . 1 . . . . 58 SER N . 25386 1 361 . 1 1 59 59 GLN H H 1 9.373 0.005 . 1 . . . . 59 GLN H . 25386 1 362 . 1 1 59 59 GLN HA H 1 3.972 0.01 . 1 . . . . 59 GLN HA . 25386 1 363 . 1 1 59 59 GLN HB2 H 1 2.092 0.01 . 2 . . . . 59 GLN HB2 . 25386 1 364 . 1 1 59 59 GLN HB3 H 1 1.99 0.01 . 2 . . . . 59 GLN HB3 . 25386 1 365 . 1 1 59 59 GLN HG2 H 1 2.371 0.01 . 2 . . . . 59 GLN HG2 . 25386 1 366 . 1 1 59 59 GLN HG3 H 1 2.41 0.01 . 2 . . . . 59 GLN HG3 . 25386 1 367 . 1 1 59 59 GLN C C 13 177.895 0.1 . 1 . . . . 59 GLN C . 25386 1 368 . 1 1 59 59 GLN CA C 13 60.026 0.1 . 1 . . . . 59 GLN CA . 25386 1 369 . 1 1 59 59 GLN CB C 13 28.591 0.003 . 1 . . . . 59 GLN CB . 25386 1 370 . 1 1 59 59 GLN CG C 13 34.407 0.1 . 1 . . . . 59 GLN CG . 25386 1 371 . 1 1 59 59 GLN N N 15 122.898 0.1 . 1 . . . . 59 GLN N . 25386 1 372 . 1 1 60 60 GLU H H 1 9.082 0.009 . 1 . . . . 60 GLU H . 25386 1 373 . 1 1 60 60 GLU HA H 1 3.909 0.01 . 1 . . . . 60 GLU HA . 25386 1 374 . 1 1 60 60 GLU HB2 H 1 2.056 0.01 . 2 . . . . 60 GLU HB2 . 25386 1 375 . 1 1 60 60 GLU HB3 H 1 1.925 0.01 . 2 . . . . 60 GLU HB3 . 25386 1 376 . 1 1 60 60 GLU HG2 H 1 2.229 0.01 . 2 . . . . 60 GLU HG2 . 25386 1 377 . 1 1 60 60 GLU HG3 H 1 2.429 0.01 . 2 . . . . 60 GLU HG3 . 25386 1 378 . 1 1 60 60 GLU C C 13 178.62 0.1 . 1 . . . . 60 GLU C . 25386 1 379 . 1 1 60 60 GLU CA C 13 61.301 0.1 . 1 . . . . 60 GLU CA . 25386 1 380 . 1 1 60 60 GLU CB C 13 29.799 0.002 . 1 . . . . 60 GLU CB . 25386 1 381 . 1 1 60 60 GLU CG C 13 37.711 0.003 . 1 . . . . 60 GLU CG . 25386 1 382 . 1 1 60 60 GLU N N 15 118.749 0.041 . 1 . . . . 60 GLU N . 25386 1 383 . 1 1 61 61 CYS H H 1 7.684 0.003 . 1 . . . . 61 CYS H . 25386 1 384 . 1 1 61 61 CYS HA H 1 4.086 0.01 . 1 . . . . 61 CYS HA . 25386 1 385 . 1 1 61 61 CYS HB2 H 1 2.834 0.01 . 2 . . . . 61 CYS HB2 . 25386 1 386 . 1 1 61 61 CYS HB3 H 1 3.246 0.01 . 2 . . . . 61 CYS HB3 . 25386 1 387 . 1 1 61 61 CYS C C 13 178.211 0.1 . 1 . . . . 61 CYS C . 25386 1 388 . 1 1 61 61 CYS CA C 13 64.542 0.1 . 1 . . . . 61 CYS CA . 25386 1 389 . 1 1 61 61 CYS CB C 13 32.476 0.017 . 1 . . . . 61 CYS CB . 25386 1 390 . 1 1 61 61 CYS N N 15 123.947 0.007 . 1 . . . . 61 CYS N . 25386 1 391 . 1 1 62 62 PHE H H 1 7.812 0.001 . 1 . . . . 62 PHE H . 25386 1 392 . 1 1 62 62 PHE HA H 1 3.64 0.01 . 1 . . . . 62 PHE HA . 25386 1 393 . 1 1 62 62 PHE HB2 H 1 2.698 0.01 . 2 . . . . 62 PHE HB2 . 25386 1 394 . 1 1 62 62 PHE HB3 H 1 3.054 0.01 . 2 . . . . 62 PHE HB3 . 25386 1 395 . 1 1 62 62 PHE C C 13 177.177 0.1 . 1 . . . . 62 PHE C . 25386 1 396 . 1 1 62 62 PHE CB C 13 40.138 0.002 . 1 . . . . 62 PHE CB . 25386 1 397 . 1 1 62 62 PHE N N 15 118.27 0.014 . 1 . . . . 62 PHE N . 25386 1 398 . 1 1 63 63 LYS H H 1 8.558 0.01 . 1 . . . . 63 LYS H . 25386 1 399 . 1 1 63 63 LYS HA H 1 4.352 0.01 . 1 . . . . 63 LYS HA . 25386 1 400 . 1 1 63 63 LYS HB2 H 1 1.646 0.01 . 1 . . . . 63 LYS HB2 . 25386 1 401 . 1 1 63 63 LYS HD2 H 1 1.629 0.01 . 1 . . . . 63 LYS HD2 . 25386 1 402 . 1 1 63 63 LYS HG2 H 1 0.87 0.01 . 1 . . . . 63 LYS HG2 . 25386 1 403 . 1 1 63 63 LYS C C 13 179.998 0.1 . 1 . . . . 63 LYS C . 25386 1 404 . 1 1 63 63 LYS CA C 13 60.48 0.1 . 1 . . . . 63 LYS CA . 25386 1 405 . 1 1 63 63 LYS CD C 13 29.021 0.1 . 1 . . . . 63 LYS CD . 25386 1 406 . 1 1 63 63 LYS N N 15 118.205 0.1 . 1 . . . . 63 LYS N . 25386 1 407 . 1 1 64 64 GLY H H 1 7.894 0.006 . 1 . . . . 64 GLY H . 25386 1 408 . 1 1 64 64 GLY HA2 H 1 3.932 0.01 . 2 . . . . 64 GLY HA2 . 25386 1 409 . 1 1 64 64 GLY HA3 H 1 4.158 0.01 . 2 . . . . 64 GLY HA3 . 25386 1 410 . 1 1 64 64 GLY C C 13 176.075 0.1 . 1 . . . . 64 GLY C . 25386 1 411 . 1 1 64 64 GLY CA C 13 47.802 0.1 . 1 . . . . 64 GLY CA . 25386 1 412 . 1 1 64 64 GLY N N 15 106.203 0.002 . 1 . . . . 64 GLY N . 25386 1 413 . 1 1 65 65 SER H H 1 7.639 0.002 . 1 . . . . 65 SER H . 25386 1 414 . 1 1 65 65 SER HA H 1 4.786 0.01 . 1 . . . . 65 SER HA . 25386 1 415 . 1 1 65 65 SER HB2 H 1 4.065 0.01 . 2 . . . . 65 SER HB2 . 25386 1 416 . 1 1 65 65 SER HB3 H 1 4.26 0.01 . 2 . . . . 65 SER HB3 . 25386 1 417 . 1 1 65 65 SER C C 13 174.515 0.1 . 1 . . . . 65 SER C . 25386 1 418 . 1 1 65 65 SER CA C 13 60.089 0.1 . 1 . . . . 65 SER CA . 25386 1 419 . 1 1 65 65 SER CB C 13 65.514 0.014 . 1 . . . . 65 SER CB . 25386 1 420 . 1 1 65 65 SER N N 15 116.306 0.009 . 1 . . . . 65 SER N . 25386 1 421 . 1 1 66 66 TRP H H 1 7.631 0.007 . 1 . . . . 66 TRP H . 25386 1 422 . 1 1 66 66 TRP HA H 1 4.2 0.01 . 1 . . . . 66 TRP HA . 25386 1 423 . 1 1 66 66 TRP HB2 H 1 2.945 0.01 . 2 . . . . 66 TRP HB2 . 25386 1 424 . 1 1 66 66 TRP HB3 H 1 3.095 0.01 . 2 . . . . 66 TRP HB3 . 25386 1 425 . 1 1 66 66 TRP HE1 H 1 10.164 0.01 . 1 . . . . 66 TRP HE1 . 25386 1 426 . 1 1 66 66 TRP C C 13 175.365 0.1 . 1 . . . . 66 TRP C . 25386 1 427 . 1 1 66 66 TRP CA C 13 61.569 0.1 . 1 . . . . 66 TRP CA . 25386 1 428 . 1 1 66 66 TRP CB C 13 31.355 0.006 . 1 . . . . 66 TRP CB . 25386 1 429 . 1 1 66 66 TRP N N 15 124.727 0.018 . 1 . . . . 66 TRP N . 25386 1 430 . 1 1 67 67 ALA H H 1 8.633 0.002 . 1 . . . . 67 ALA H . 25386 1 431 . 1 1 67 67 ALA HA H 1 3.679 0.01 . 1 . . . . 67 ALA HA . 25386 1 432 . 1 1 67 67 ALA HB1 H 1 1.426 0.01 . 1 . . . . 67 ALA QB . 25386 1 433 . 1 1 67 67 ALA HB2 H 1 1.426 0.01 . 1 . . . . 67 ALA QB . 25386 1 434 . 1 1 67 67 ALA HB3 H 1 1.426 0.01 . 1 . . . . 67 ALA QB . 25386 1 435 . 1 1 67 67 ALA C C 13 179.336 0.1 . 1 . . . . 67 ALA C . 25386 1 436 . 1 1 67 67 ALA CA C 13 56.591 0.1 . 1 . . . . 67 ALA CA . 25386 1 437 . 1 1 67 67 ALA CB C 13 19.072 0.1 . 1 . . . . 67 ALA CB . 25386 1 438 . 1 1 67 67 ALA N N 15 116.531 0.011 . 1 . . . . 67 ALA N . 25386 1 439 . 1 1 68 68 THR H H 1 7.421 0.004 . 1 . . . . 68 THR H . 25386 1 440 . 1 1 68 68 THR HA H 1 4.196 0.01 . 1 . . . . 68 THR HA . 25386 1 441 . 1 1 68 68 THR HB H 1 4.185 0.01 . 1 . . . . 68 THR HB . 25386 1 442 . 1 1 68 68 THR HG21 H 1 1.224 0.01 . 1 . . . . 68 THR QG2 . 25386 1 443 . 1 1 68 68 THR HG22 H 1 1.224 0.01 . 1 . . . . 68 THR QG2 . 25386 1 444 . 1 1 68 68 THR HG23 H 1 1.224 0.01 . 1 . . . . 68 THR QG2 . 25386 1 445 . 1 1 68 68 THR C C 13 176.713 0.1 . 1 . . . . 68 THR C . 25386 1 446 . 1 1 68 68 THR CA C 13 64.518 0.1 . 1 . . . . 68 THR CA . 25386 1 447 . 1 1 68 68 THR CB C 13 70.004 0.1 . 1 . . . . 68 THR CB . 25386 1 448 . 1 1 68 68 THR CG2 C 13 23.223 0.1 . 1 . . . . 68 THR CG2 . 25386 1 449 . 1 1 68 68 THR N N 15 107.148 0.006 . 1 . . . . 68 THR N . 25386 1 450 . 1 1 69 69 HIS H H 1 9.005 0.001 . 1 . . . . 69 HIS H . 25386 1 451 . 1 1 69 69 HIS HA H 1 3.978 0.01 . 1 . . . . 69 HIS HA . 25386 1 452 . 1 1 69 69 HIS HB2 H 1 3.216 0.01 . 2 . . . . 69 HIS HB2 . 25386 1 453 . 1 1 69 69 HIS HB3 H 1 2.903 0.01 . 2 . . . . 69 HIS HB3 . 25386 1 454 . 1 1 69 69 HIS C C 13 176.307 0.1 . 1 . . . . 69 HIS C . 25386 1 455 . 1 1 69 69 HIS CA C 13 61.157 0.1 . 1 . . . . 69 HIS CA . 25386 1 456 . 1 1 69 69 HIS CB C 13 30.088 0.013 . 1 . . . . 69 HIS CB . 25386 1 457 . 1 1 69 69 HIS N N 15 124.763 0.1 . 1 . . . . 69 HIS N . 25386 1 458 . 1 1 70 70 LYS H H 1 8.271 0.005 . 1 . . . . 70 LYS H . 25386 1 459 . 1 1 70 70 LYS HA H 1 2.261 0.01 . 1 . . . . 70 LYS HA . 25386 1 460 . 1 1 70 70 LYS HB2 H 1 1.224 0.01 . 2 . . . . 70 LYS HB2 . 25386 1 461 . 1 1 70 70 LYS HB3 H 1 1.19 0.01 . 2 . . . . 70 LYS HB3 . 25386 1 462 . 1 1 70 70 LYS C C 13 177.612 0.1 . 1 . . . . 70 LYS C . 25386 1 463 . 1 1 70 70 LYS CA C 13 58.813 0.1 . 1 . . . . 70 LYS CA . 25386 1 464 . 1 1 70 70 LYS CB C 13 30.156 0.001 . 1 . . . . 70 LYS CB . 25386 1 465 . 1 1 70 70 LYS N N 15 112.37 0.004 . 1 . . . . 70 LYS N . 25386 1 466 . 1 1 71 71 LEU H H 1 6.839 0.01 . 1 . . . . 71 LEU H . 25386 1 467 . 1 1 71 71 LEU HA H 1 3.813 0.01 . 1 . . . . 71 LEU HA . 25386 1 468 . 1 1 71 71 LEU HB2 H 1 1.422 0.01 . 2 . . . . 71 LEU HB2 . 25386 1 469 . 1 1 71 71 LEU HB3 H 1 1.636 0.01 . 2 . . . . 71 LEU HB3 . 25386 1 470 . 1 1 71 71 LEU HD11 H 1 0.912 0.01 . 2 . . . . 71 LEU QD1 . 25386 1 471 . 1 1 71 71 LEU HD12 H 1 0.912 0.01 . 2 . . . . 71 LEU QD1 . 25386 1 472 . 1 1 71 71 LEU HD13 H 1 0.912 0.01 . 2 . . . . 71 LEU QD1 . 25386 1 473 . 1 1 71 71 LEU HD21 H 1 0.755 0.01 . 2 . . . . 71 LEU QD2 . 25386 1 474 . 1 1 71 71 LEU HD22 H 1 0.755 0.01 . 2 . . . . 71 LEU QD2 . 25386 1 475 . 1 1 71 71 LEU HD23 H 1 0.755 0.01 . 2 . . . . 71 LEU QD2 . 25386 1 476 . 1 1 71 71 LEU HG H 1 1.629 0.01 . 1 . . . . 71 LEU HG . 25386 1 477 . 1 1 71 71 LEU C C 13 179.342 0.1 . 1 . . . . 71 LEU C . 25386 1 478 . 1 1 71 71 LEU CA C 13 57.885 0.1 . 1 . . . . 71 LEU CA . 25386 1 479 . 1 1 71 71 LEU CB C 13 41.516 0.001 . 1 . . . . 71 LEU CB . 25386 1 480 . 1 1 71 71 LEU CD1 C 13 25.817 0.1 . 1 . . . . 71 LEU CD1 . 25386 1 481 . 1 1 71 71 LEU CD2 C 13 23.277 0.1 . 1 . . . . 71 LEU CD2 . 25386 1 482 . 1 1 71 71 LEU CG C 13 28.094 0.1 . 1 . . . . 71 LEU CG . 25386 1 483 . 1 1 71 71 LEU N N 15 122.163 0.01 . 1 . . . . 71 LEU N . 25386 1 484 . 1 1 72 72 LEU H H 1 7.647 0.001 . 1 . . . . 72 LEU H . 25386 1 485 . 1 1 72 72 LEU HA H 1 3.908 0.01 . 1 . . . . 72 LEU HA . 25386 1 486 . 1 1 72 72 LEU HB2 H 1 1.267 0.01 . 2 . . . . 72 LEU HB2 . 25386 1 487 . 1 1 72 72 LEU HB3 H 1 1.307 0.01 . 2 . . . . 72 LEU HB3 . 25386 1 488 . 1 1 72 72 LEU HD11 H 1 0.806 0.01 . 1 . . . . 72 LEU QD1 . 25386 1 489 . 1 1 72 72 LEU HD12 H 1 0.806 0.01 . 1 . . . . 72 LEU QD1 . 25386 1 490 . 1 1 72 72 LEU HD13 H 1 0.806 0.01 . 1 . . . . 72 LEU QD1 . 25386 1 491 . 1 1 72 72 LEU HD21 H 1 0.807 0.01 . 1 . . . . 72 LEU QD2 . 25386 1 492 . 1 1 72 72 LEU HD22 H 1 0.807 0.01 . 1 . . . . 72 LEU QD2 . 25386 1 493 . 1 1 72 72 LEU HD23 H 1 0.807 0.01 . 1 . . . . 72 LEU QD2 . 25386 1 494 . 1 1 72 72 LEU HG H 1 1.592 0.01 . 1 . . . . 72 LEU HG . 25386 1 495 . 1 1 72 72 LEU C C 13 178.648 0.1 . 1 . . . . 72 LEU C . 25386 1 496 . 1 1 72 72 LEU CA C 13 57.792 0.1 . 1 . . . . 72 LEU CA . 25386 1 497 . 1 1 72 72 LEU CB C 13 42.49 0.017 . 1 . . . . 72 LEU CB . 25386 1 498 . 1 1 72 72 LEU CD1 C 13 25.513 0.1 . 1 . . . . 72 LEU CD1 . 25386 1 499 . 1 1 72 72 LEU CG C 13 28.058 0.1 . 1 . . . . 72 LEU CG . 25386 1 500 . 1 1 72 72 LEU N N 15 118.607 0.008 . 1 . . . . 72 LEU N . 25386 1 501 . 1 1 73 73 HIS H H 1 6.902 0.003 . 1 . . . . 73 HIS H . 25386 1 502 . 1 1 73 73 HIS HA H 1 4.25 0.01 . 1 . . . . 73 HIS HA . 25386 1 503 . 1 1 73 73 HIS HB2 H 1 3.032 0.01 . 2 . . . . 73 HIS HB2 . 25386 1 504 . 1 1 73 73 HIS HB3 H 1 3.179 0.01 . 2 . . . . 73 HIS HB3 . 25386 1 505 . 1 1 73 73 HIS C C 13 175.375 0.1 . 1 . . . . 73 HIS C . 25386 1 506 . 1 1 73 73 HIS CA C 13 55.922 0.1 . 1 . . . . 73 HIS CA . 25386 1 507 . 1 1 73 73 HIS CB C 13 29.123 0.009 . 1 . . . . 73 HIS CB . 25386 1 508 . 1 1 73 73 HIS N N 15 115.141 0.011 . 1 . . . . 73 HIS N . 25386 1 509 . 1 1 74 74 LYS H H 1 7.196 0.006 . 1 . . . . 74 LYS H . 25386 1 510 . 1 1 74 74 LYS HA H 1 4.113 0.01 . 1 . . . . 74 LYS HA . 25386 1 511 . 1 1 74 74 LYS HB2 H 1 1.818 0.01 . 2 . . . . 74 LYS HB2 . 25386 1 512 . 1 1 74 74 LYS HB3 H 1 1.774 0.01 . 2 . . . . 74 LYS HB3 . 25386 1 513 . 1 1 74 74 LYS HD2 H 1 1.632 0.01 . 1 . . . . 74 LYS HD2 . 25386 1 514 . 1 1 74 74 LYS HE2 H 1 2.926 0.01 . 1 . . . . 74 LYS HE2 . 25386 1 515 . 1 1 74 74 LYS HG2 H 1 1.391 0.01 . 1 . . . . 74 LYS HG2 . 25386 1 516 . 1 1 74 74 LYS C C 13 176.542 0.1 . 1 . . . . 74 LYS C . 25386 1 517 . 1 1 74 74 LYS CA C 13 58.621 0.1 . 1 . . . . 74 LYS CA . 25386 1 518 . 1 1 74 74 LYS CB C 13 33.755 0.1 . 1 . . . . 74 LYS CB . 25386 1 519 . 1 1 74 74 LYS CD C 13 30.017 0.1 . 1 . . . . 74 LYS CD . 25386 1 520 . 1 1 74 74 LYS N N 15 118.852 0.002 . 1 . . . . 74 LYS N . 25386 1 521 . 1 1 75 75 LYS H H 1 7.853 0.003 . 1 . . . . 75 LYS H . 25386 1 522 . 1 1 75 75 LYS HA H 1 4.154 0.01 . 1 . . . . 75 LYS HA . 25386 1 523 . 1 1 75 75 LYS HB2 H 1 1.807 0.01 . 2 . . . . 75 LYS HB2 . 25386 1 524 . 1 1 75 75 LYS HB3 H 1 1.779 0.01 . 2 . . . . 75 LYS HB3 . 25386 1 525 . 1 1 75 75 LYS HD2 H 1 1.659 0.01 . 1 . . . . 75 LYS HD2 . 25386 1 526 . 1 1 75 75 LYS HG2 H 1 1.409 0.01 . 1 . . . . 75 LYS HG2 . 25386 1 527 . 1 1 75 75 LYS C C 13 177.147 0.1 . 1 . . . . 75 LYS C . 25386 1 528 . 1 1 75 75 LYS CA C 13 58.61 0.1 . 1 . . . . 75 LYS CA . 25386 1 529 . 1 1 75 75 LYS CB C 13 33.878 0.014 . 1 . . . . 75 LYS CB . 25386 1 530 . 1 1 75 75 LYS N N 15 119.983 0.003 . 1 . . . . 75 LYS N . 25386 1 531 . 1 1 76 76 ALA H H 1 7.916 0.003 . 1 . . . . 76 ALA H . 25386 1 532 . 1 1 76 76 ALA HA H 1 4.23 0.01 . 1 . . . . 76 ALA HA . 25386 1 533 . 1 1 76 76 ALA HB1 H 1 1.436 0.01 . 1 . . . . 76 ALA QB . 25386 1 534 . 1 1 76 76 ALA HB2 H 1 1.436 0.01 . 1 . . . . 76 ALA QB . 25386 1 535 . 1 1 76 76 ALA HB3 H 1 1.436 0.01 . 1 . . . . 76 ALA QB . 25386 1 536 . 1 1 76 76 ALA C C 13 178.767 0.1 . 1 . . . . 76 ALA C . 25386 1 537 . 1 1 76 76 ALA CA C 13 54.286 0.1 . 1 . . . . 76 ALA CA . 25386 1 538 . 1 1 76 76 ALA CB C 13 20.274 0.1 . 1 . . . . 76 ALA CB . 25386 1 539 . 1 1 76 76 ALA N N 15 122.752 0.01 . 1 . . . . 76 ALA N . 25386 1 540 . 1 1 77 77 LYS H H 1 8.168 0.007 . 1 . . . . 77 LYS H . 25386 1 541 . 1 1 77 77 LYS HA H 1 4.098 0.01 . 1 . . . . 77 LYS HA . 25386 1 542 . 1 1 77 77 LYS HB2 H 1 1.995 0.01 . 2 . . . . 77 LYS HB2 . 25386 1 543 . 1 1 77 77 LYS HB3 H 1 1.819 0.01 . 2 . . . . 77 LYS HB3 . 25386 1 544 . 1 1 77 77 LYS HD2 H 1 1.632 0.01 . 1 . . . . 77 LYS HD2 . 25386 1 545 . 1 1 77 77 LYS HG3 H 1 1.526 0.01 . 1 . . . . 77 LYS HG3 . 25386 1 546 . 1 1 77 77 LYS C C 13 177.28 0.1 . 1 . . . . 77 LYS C . 25386 1 547 . 1 1 77 77 LYS CA C 13 58.986 0.1 . 1 . . . . 77 LYS CA . 25386 1 548 . 1 1 77 77 LYS CB C 13 33.768 0.1 . 1 . . . . 77 LYS CB . 25386 1 549 . 1 1 77 77 LYS CG C 13 26.461 0.1 . 1 . . . . 77 LYS CG . 25386 1 550 . 1 1 77 77 LYS N N 15 119.918 0.014 . 1 . . . . 77 LYS N . 25386 1 551 . 1 1 78 78 ASP H H 1 8.329 0.003 . 1 . . . . 78 ASP H . 25386 1 552 . 1 1 78 78 ASP HA H 1 4.51 0.01 . 1 . . . . 78 ASP HA . 25386 1 553 . 1 1 78 78 ASP HB2 H 1 2.67 0.01 . 1 . . . . 78 ASP HB2 . 25386 1 554 . 1 1 78 78 ASP HB3 H 1 2.669 0.01 . 1 . . . . 78 ASP HB3 . 25386 1 555 . 1 1 78 78 ASP C C 13 177.257 0.1 . 1 . . . . 78 ASP C . 25386 1 556 . 1 1 78 78 ASP CA C 13 56.105 0.1 . 1 . . . . 78 ASP CA . 25386 1 557 . 1 1 78 78 ASP CB C 13 41.811 0.002 . 1 . . . . 78 ASP CB . 25386 1 558 . 1 1 78 78 ASP N N 15 121.114 0.009 . 1 . . . . 78 ASP N . 25386 1 559 . 1 1 79 79 GLU H H 1 8.269 0.003 . 1 . . . . 79 GLU H . 25386 1 560 . 1 1 79 79 GLU HA H 1 4.126 0.01 . 1 . . . . 79 GLU HA . 25386 1 561 . 1 1 79 79 GLU HB2 H 1 2.014 0.01 . 2 . . . . 79 GLU HB2 . 25386 1 562 . 1 1 79 79 GLU HB3 H 1 2.053 0.01 . 2 . . . . 79 GLU HB3 . 25386 1 563 . 1 1 79 79 GLU HG2 H 1 2.248 0.01 . 1 . . . . 79 GLU HG2 . 25386 1 564 . 1 1 79 79 GLU HG3 H 1 2.249 0.01 . 1 . . . . 79 GLU HG3 . 25386 1 565 . 1 1 79 79 GLU C C 13 177.6 0.1 . 1 . . . . 79 GLU C . 25386 1 566 . 1 1 79 79 GLU CA C 13 58.839 0.1 . 1 . . . . 79 GLU CA . 25386 1 567 . 1 1 79 79 GLU CB C 13 30.848 0.008 . 1 . . . . 79 GLU CB . 25386 1 568 . 1 1 79 79 GLU CG C 13 37.67 0.035 . 1 . . . . 79 GLU CG . 25386 1 569 . 1 1 79 79 GLU N N 15 121.269 0.012 . 1 . . . . 79 GLU N . 25386 1 570 . 1 1 80 80 LYS H H 1 8.102 0.002 . 1 . . . . 80 LYS H . 25386 1 571 . 1 1 80 80 LYS HA H 1 4.12 0.01 . 1 . . . . 80 LYS HA . 25386 1 572 . 1 1 80 80 LYS HB2 H 1 1.821 0.01 . 2 . . . . 80 LYS HB2 . 25386 1 573 . 1 1 80 80 LYS HB3 H 1 1.819 0.01 . 2 . . . . 80 LYS HB3 . 25386 1 574 . 1 1 80 80 LYS HG2 H 1 1.374 0.01 . 2 . . . . 80 LYS HG2 . 25386 1 575 . 1 1 80 80 LYS HG3 H 1 1.442 0.01 . 2 . . . . 80 LYS HG3 . 25386 1 576 . 1 1 80 80 LYS C C 13 177.22 0.1 . 1 . . . . 80 LYS C . 25386 1 577 . 1 1 80 80 LYS CA C 13 58.542 0.1 . 1 . . . . 80 LYS CA . 25386 1 578 . 1 1 80 80 LYS CB C 13 33.4 0.1 . 1 . . . . 80 LYS CB . 25386 1 579 . 1 1 80 80 LYS CG C 13 25.886 0.1 . 1 . . . . 80 LYS CG . 25386 1 580 . 1 1 80 80 LYS N N 15 120.639 0.014 . 1 . . . . 80 LYS N . 25386 1 581 . 1 1 81 81 ALA H H 1 7.982 0.003 . 1 . . . . 81 ALA H . 25386 1 582 . 1 1 81 81 ALA HA H 1 4.209 0.01 . 1 . . . . 81 ALA HA . 25386 1 583 . 1 1 81 81 ALA HB1 H 1 1.39 0.01 . 1 . . . . 81 ALA QB . 25386 1 584 . 1 1 81 81 ALA HB2 H 1 1.39 0.01 . 1 . . . . 81 ALA QB . 25386 1 585 . 1 1 81 81 ALA HB3 H 1 1.39 0.01 . 1 . . . . 81 ALA QB . 25386 1 586 . 1 1 81 81 ALA C C 13 178.302 0.1 . 1 . . . . 81 ALA C . 25386 1 587 . 1 1 81 81 ALA CA C 13 54.117 0.1 . 1 . . . . 81 ALA CA . 25386 1 588 . 1 1 81 81 ALA CB C 13 19.767 0.1 . 1 . . . . 81 ALA CB . 25386 1 589 . 1 1 81 81 ALA N N 15 122.698 0.002 . 1 . . . . 81 ALA N . 25386 1 590 . 1 1 82 82 LYS H H 1 7.97 0.004 . 1 . . . . 82 LYS H . 25386 1 591 . 1 1 82 82 LYS HA H 1 4.168 0.01 . 1 . . . . 82 LYS HA . 25386 1 592 . 1 1 82 82 LYS HB2 H 1 1.807 0.01 . 2 . . . . 82 LYS HB2 . 25386 1 593 . 1 1 82 82 LYS HB3 H 1 1.737 0.01 . 2 . . . . 82 LYS HB3 . 25386 1 594 . 1 1 82 82 LYS HG2 H 1 1.384 0.01 . 2 . . . . 82 LYS HG2 . 25386 1 595 . 1 1 82 82 LYS HG3 H 1 1.452 0.01 . 2 . . . . 82 LYS HG3 . 25386 1 596 . 1 1 82 82 LYS C C 13 177.005 0.1 . 1 . . . . 82 LYS C . 25386 1 597 . 1 1 82 82 LYS CA C 13 57.88 0.1 . 1 . . . . 82 LYS CA . 25386 1 598 . 1 1 82 82 LYS CB C 13 33.834 0.003 . 1 . . . . 82 LYS CB . 25386 1 599 . 1 1 82 82 LYS CG C 13 25.973 0.014 . 1 . . . . 82 LYS CG . 25386 1 600 . 1 1 82 82 LYS N N 15 119.067 0.003 . 1 . . . . 82 LYS N . 25386 1 601 . 1 1 83 83 ARG H H 1 8.061 0.008 . 1 . . . . 83 ARG H . 25386 1 602 . 1 1 83 83 ARG HA H 1 4.268 0.01 . 1 . . . . 83 ARG HA . 25386 1 603 . 1 1 83 83 ARG C C 13 174.605 0.1 . 1 . . . . 83 ARG C . 25386 1 604 . 1 1 83 83 ARG CA C 13 57.388 0.1 . 1 . . . . 83 ARG CA . 25386 1 605 . 1 1 83 83 ARG N N 15 120.662 0.038 . 1 . . . . 83 ARG N . 25386 1 606 . 1 1 84 84 GLU H H 1 8.046 0.01 . 1 . . . . 84 GLU H . 25386 1 607 . 1 1 84 84 GLU HA H 1 4.286 0.01 . 1 . . . . 84 GLU HA . 25386 1 608 . 1 1 84 84 GLU HB2 H 1 1.924 0.01 . 2 . . . . 84 GLU HB2 . 25386 1 609 . 1 1 84 84 GLU HB3 H 1 2.03 0.01 . 2 . . . . 84 GLU HB3 . 25386 1 610 . 1 1 84 84 GLU C C 13 176.339 0.1 . 1 . . . . 84 GLU C . 25386 1 611 . 1 1 84 84 GLU CB C 13 30.95 0.005 . 1 . . . . 84 GLU CB . 25386 1 612 . 1 1 84 84 GLU N N 15 125.71 0.006 . 1 . . . . 84 GLU N . 25386 1 613 . 1 1 85 85 VAL H H 1 8.074 0.001 . 1 . . . . 85 VAL H . 25386 1 614 . 1 1 85 85 VAL HA H 1 4.011 0.01 . 1 . . . . 85 VAL HA . 25386 1 615 . 1 1 85 85 VAL HB H 1 2.021 0.01 . 1 . . . . 85 VAL HB . 25386 1 616 . 1 1 85 85 VAL HG11 H 1 0.871 0.01 . 2 . . . . 85 VAL QG1 . 25386 1 617 . 1 1 85 85 VAL HG12 H 1 0.871 0.01 . 2 . . . . 85 VAL QG1 . 25386 1 618 . 1 1 85 85 VAL HG13 H 1 0.871 0.01 . 2 . . . . 85 VAL QG1 . 25386 1 619 . 1 1 85 85 VAL HG21 H 1 0.855 0.01 . 2 . . . . 85 VAL QG2 . 25386 1 620 . 1 1 85 85 VAL HG22 H 1 0.855 0.01 . 2 . . . . 85 VAL QG2 . 25386 1 621 . 1 1 85 85 VAL HG23 H 1 0.855 0.01 . 2 . . . . 85 VAL QG2 . 25386 1 622 . 1 1 85 85 VAL C C 13 176.379 0.1 . 1 . . . . 85 VAL C . 25386 1 623 . 1 1 85 85 VAL CA C 13 63.454 0.1 . 1 . . . . 85 VAL CA . 25386 1 624 . 1 1 85 85 VAL CB C 13 33.721 0.1 . 1 . . . . 85 VAL CB . 25386 1 625 . 1 1 85 85 VAL CG1 C 13 21.675 0.1 . 1 . . . . 85 VAL CG1 . 25386 1 626 . 1 1 85 85 VAL CG2 C 13 21.996 0.1 . 1 . . . . 85 VAL CG2 . 25386 1 627 . 1 1 85 85 VAL N N 15 120.454 0.06 . 1 . . . . 85 VAL N . 25386 1 628 . 1 1 86 86 SER H H 1 8.332 0.01 . 1 . . . . 86 SER H . 25386 1 629 . 1 1 86 86 SER HA H 1 4.378 0.01 . 1 . . . . 86 SER HA . 25386 1 630 . 1 1 86 86 SER HB2 H 1 3.763 0.01 . 2 . . . . 86 SER HB2 . 25386 1 631 . 1 1 86 86 SER HB3 H 1 4.383 0.01 . 2 . . . . 86 SER HB3 . 25386 1 632 . 1 1 86 86 SER C C 13 174.539 0.1 . 1 . . . . 86 SER C . 25386 1 633 . 1 1 86 86 SER CA C 13 59.446 0.1 . 1 . . . . 86 SER CA . 25386 1 634 . 1 1 86 86 SER CB C 13 64.665 0.1 . 1 . . . . 86 SER CB . 25386 1 635 . 1 1 86 86 SER N N 15 118.905 0.092 . 1 . . . . 86 SER N . 25386 1 636 . 1 1 87 87 SER H H 1 8.178 0.003 . 1 . . . . 87 SER H . 25386 1 637 . 1 1 87 87 SER HA H 1 4.369 0.01 . 1 . . . . 87 SER HA . 25386 1 638 . 1 1 87 87 SER HB2 H 1 3.74 0.01 . 2 . . . . 87 SER HB2 . 25386 1 639 . 1 1 87 87 SER HB3 H 1 4.394 0.01 . 2 . . . . 87 SER HB3 . 25386 1 640 . 1 1 87 87 SER C C 13 174.008 0.1 . 1 . . . . 87 SER C . 25386 1 641 . 1 1 87 87 SER CA C 13 59.416 0.1 . 1 . . . . 87 SER CA . 25386 1 642 . 1 1 87 87 SER CB C 13 64.626 0.1 . 1 . . . . 87 SER CB . 25386 1 643 . 1 1 87 87 SER N N 15 117.332 0.011 . 1 . . . . 87 SER N . 25386 1 644 . 1 1 88 88 TRP H H 1 8.031 0.004 . 1 . . . . 88 TRP H . 25386 1 645 . 1 1 88 88 TRP HA H 1 4.622 0.01 . 1 . . . . 88 TRP HA . 25386 1 646 . 1 1 88 88 TRP HB2 H 1 3.256 0.01 . 2 . . . . 88 TRP HB2 . 25386 1 647 . 1 1 88 88 TRP HB3 H 1 3.212 0.01 . 2 . . . . 88 TRP HB3 . 25386 1 648 . 1 1 88 88 TRP C C 13 176.076 0.1 . 1 . . . . 88 TRP C . 25386 1 649 . 1 1 88 88 TRP CA C 13 58.219 0.1 . 1 . . . . 88 TRP CA . 25386 1 650 . 1 1 88 88 TRP CB C 13 30.608 0.1 . 1 . . . . 88 TRP CB . 25386 1 651 . 1 1 88 88 TRP N N 15 122.619 0.001 . 1 . . . . 88 TRP N . 25386 1 652 . 1 1 89 89 THR H H 1 7.871 0.003 . 1 . . . . 89 THR H . 25386 1 653 . 1 1 89 89 THR HA H 1 4.248 0.01 . 1 . . . . 89 THR HA . 25386 1 654 . 1 1 89 89 THR HB H 1 4.075 0.01 . 1 . . . . 89 THR HB . 25386 1 655 . 1 1 89 89 THR HG21 H 1 1.036 0.01 . 1 . . . . 89 THR QG2 . 25386 1 656 . 1 1 89 89 THR HG22 H 1 1.036 0.01 . 1 . . . . 89 THR QG2 . 25386 1 657 . 1 1 89 89 THR HG23 H 1 1.036 0.01 . 1 . . . . 89 THR QG2 . 25386 1 658 . 1 1 89 89 THR C C 13 174.005 0.1 . 1 . . . . 89 THR C . 25386 1 659 . 1 1 89 89 THR CA C 13 62.589 0.1 . 1 . . . . 89 THR CA . 25386 1 660 . 1 1 89 89 THR CB C 13 71.151 0.1 . 1 . . . . 89 THR CB . 25386 1 661 . 1 1 89 89 THR CG2 C 13 22.377 0.1 . 1 . . . . 89 THR CG2 . 25386 1 662 . 1 1 89 89 THR N N 15 116.052 0.006 . 1 . . . . 89 THR N . 25386 1 663 . 1 1 90 90 VAL H H 1 8.038 0.003 . 1 . . . . 90 VAL H . 25386 1 664 . 1 1 90 90 VAL HA H 1 3.991 0.01 . 1 . . . . 90 VAL HA . 25386 1 665 . 1 1 90 90 VAL HB H 1 2.002 0.01 . 1 . . . . 90 VAL HB . 25386 1 666 . 1 1 90 90 VAL HG11 H 1 0.868 0.01 . 2 . . . . 90 VAL QG1 . 25386 1 667 . 1 1 90 90 VAL HG12 H 1 0.868 0.01 . 2 . . . . 90 VAL QG1 . 25386 1 668 . 1 1 90 90 VAL HG13 H 1 0.868 0.01 . 2 . . . . 90 VAL QG1 . 25386 1 669 . 1 1 90 90 VAL HG21 H 1 0.889 0.01 . 2 . . . . 90 VAL QG2 . 25386 1 670 . 1 1 90 90 VAL HG22 H 1 0.889 0.01 . 2 . . . . 90 VAL QG2 . 25386 1 671 . 1 1 90 90 VAL HG23 H 1 0.889 0.01 . 2 . . . . 90 VAL QG2 . 25386 1 672 . 1 1 90 90 VAL C C 13 176.086 0.1 . 1 . . . . 90 VAL C . 25386 1 673 . 1 1 90 90 VAL CA C 13 63.359 0.1 . 1 . . . . 90 VAL CA . 25386 1 674 . 1 1 90 90 VAL CB C 13 33.717 0.1 . 1 . . . . 90 VAL CB . 25386 1 675 . 1 1 90 90 VAL CG1 C 13 21.649 0.1 . 1 . . . . 90 VAL CG1 . 25386 1 676 . 1 1 90 90 VAL CG2 C 13 21.563 0.1 . 1 . . . . 90 VAL CG2 . 25386 1 677 . 1 1 90 90 VAL N N 15 121.993 0.012 . 1 . . . . 90 VAL N . 25386 1 678 . 1 1 91 91 GLU H H 1 8.425 0.003 . 1 . . . . 91 GLU H . 25386 1 679 . 1 1 91 91 GLU HA H 1 4.187 0.01 . 1 . . . . 91 GLU HA . 25386 1 680 . 1 1 91 91 GLU HB2 H 1 1.881 0.01 . 2 . . . . 91 GLU HB2 . 25386 1 681 . 1 1 91 91 GLU HB3 H 1 1.988 0.01 . 2 . . . . 91 GLU HB3 . 25386 1 682 . 1 1 91 91 GLU HG2 H 1 2.192 0.01 . 1 . . . . 91 GLU HG2 . 25386 1 683 . 1 1 91 91 GLU C C 13 176.796 0.1 . 1 . . . . 91 GLU C . 25386 1 684 . 1 1 91 91 GLU CA C 13 58.027 0.1 . 1 . . . . 91 GLU CA . 25386 1 685 . 1 1 91 91 GLU CB C 13 31.232 0.1 . 1 . . . . 91 GLU CB . 25386 1 686 . 1 1 91 91 GLU N N 15 124.084 0.019 . 1 . . . . 91 GLU N . 25386 1 687 . 1 1 92 92 GLY H H 1 8.273 0.001 . 1 . . . . 92 GLY H . 25386 1 688 . 1 1 92 92 GLY HA2 H 1 3.867 0.01 . 2 . . . . 92 GLY HA2 . 25386 1 689 . 1 1 92 92 GLY HA3 H 1 3.917 0.01 . 2 . . . . 92 GLY HA3 . 25386 1 690 . 1 1 92 92 GLY C C 13 173.6 0.1 . 1 . . . . 92 GLY C . 25386 1 691 . 1 1 92 92 GLY CA C 13 46.152 0.1 . 1 . . . . 92 GLY CA . 25386 1 692 . 1 1 92 92 GLY N N 15 109.799 0.017 . 1 . . . . 92 GLY N . 25386 1 693 . 1 1 93 93 ASP H H 1 8.159 0.003 . 1 . . . . 93 ASP H . 25386 1 694 . 1 1 93 93 ASP HA H 1 4.595 0.01 . 1 . . . . 93 ASP HA . 25386 1 695 . 1 1 93 93 ASP HB2 H 1 2.551 0.01 . 2 . . . . 93 ASP HB2 . 25386 1 696 . 1 1 93 93 ASP HB3 H 1 2.671 0.01 . 2 . . . . 93 ASP HB3 . 25386 1 697 . 1 1 93 93 ASP C C 13 176.581 0.1 . 1 . . . . 93 ASP C . 25386 1 698 . 1 1 93 93 ASP CA C 13 55.146 0.1 . 1 . . . . 93 ASP CA . 25386 1 699 . 1 1 93 93 ASP CB C 13 42.224 0.003 . 1 . . . . 93 ASP CB . 25386 1 700 . 1 1 93 93 ASP N N 15 120.596 0.008 . 1 . . . . 93 ASP N . 25386 1 701 . 1 1 94 94 ILE H H 1 8.072 0.001 . 1 . . . . 94 ILE H . 25386 1 702 . 1 1 94 94 ILE HA H 1 4.1 0.01 . 1 . . . . 94 ILE HA . 25386 1 703 . 1 1 94 94 ILE HB H 1 1.815 0.01 . 1 . . . . 94 ILE HB . 25386 1 704 . 1 1 94 94 ILE HD11 H 1 0.766 0.01 . 1 . . . . 94 ILE QD1 . 25386 1 705 . 1 1 94 94 ILE HD12 H 1 0.766 0.01 . 1 . . . . 94 ILE QD1 . 25386 1 706 . 1 1 94 94 ILE HD13 H 1 0.766 0.01 . 1 . . . . 94 ILE QD1 . 25386 1 707 . 1 1 94 94 ILE HG12 H 1 1.093 0.01 . 1 . . . . 94 ILE HG12 . 25386 1 708 . 1 1 94 94 ILE HG21 H 1 0.821 0.01 . 1 . . . . 94 ILE QG2 . 25386 1 709 . 1 1 94 94 ILE HG22 H 1 0.821 0.01 . 1 . . . . 94 ILE QG2 . 25386 1 710 . 1 1 94 94 ILE HG23 H 1 0.821 0.01 . 1 . . . . 94 ILE QG2 . 25386 1 711 . 1 1 94 94 ILE C C 13 176.879 0.1 . 1 . . . . 94 ILE C . 25386 1 712 . 1 1 94 94 ILE CA C 13 62.276 0.1 . 1 . . . . 94 ILE CA . 25386 1 713 . 1 1 94 94 ILE CB C 13 40.133 0.1 . 1 . . . . 94 ILE CB . 25386 1 714 . 1 1 94 94 ILE CD1 C 13 14.324 0.1 . 1 . . . . 94 ILE CD1 . 25386 1 715 . 1 1 94 94 ILE CG2 C 13 18.389 0.1 . 1 . . . . 94 ILE CG2 . 25386 1 716 . 1 1 94 94 ILE N N 15 120.501 0.012 . 1 . . . . 94 ILE N . 25386 1 717 . 1 1 95 95 ASN H H 1 8.474 0.003 . 1 . . . . 95 ASN H . 25386 1 718 . 1 1 95 95 ASN HA H 1 4.724 0.01 . 1 . . . . 95 ASN HA . 25386 1 719 . 1 1 95 95 ASN HB2 H 1 2.696 0.01 . 2 . . . . 95 ASN HB2 . 25386 1 720 . 1 1 95 95 ASN HB3 H 1 2.783 0.01 . 2 . . . . 95 ASN HB3 . 25386 1 721 . 1 1 95 95 ASN C C 13 175.29 0.1 . 1 . . . . 95 ASN C . 25386 1 722 . 1 1 95 95 ASN CA C 13 54.365 0.1 . 1 . . . . 95 ASN CA . 25386 1 723 . 1 1 95 95 ASN CB C 13 39.974 0.004 . 1 . . . . 95 ASN CB . 25386 1 724 . 1 1 95 95 ASN N N 15 122.031 0.011 . 1 . . . . 95 ASN N . 25386 1 725 . 1 1 96 96 THR H H 1 8.004 0.003 . 1 . . . . 96 THR H . 25386 1 726 . 1 1 96 96 THR HA H 1 4.205 0.01 . 1 . . . . 96 THR HA . 25386 1 727 . 1 1 96 96 THR HB H 1 4.185 0.01 . 1 . . . . 96 THR HB . 25386 1 728 . 1 1 96 96 THR HG21 H 1 1.1 0.01 . 1 . . . . 96 THR QG2 . 25386 1 729 . 1 1 96 96 THR HG22 H 1 1.1 0.01 . 1 . . . . 96 THR QG2 . 25386 1 730 . 1 1 96 96 THR HG23 H 1 1.1 0.01 . 1 . . . . 96 THR QG2 . 25386 1 731 . 1 1 96 96 THR C C 13 173.935 0.1 . 1 . . . . 96 THR C . 25386 1 732 . 1 1 96 96 THR CA C 13 62.735 0.1 . 1 . . . . 96 THR CA . 25386 1 733 . 1 1 96 96 THR CB C 13 70.685 0.1 . 1 . . . . 96 THR CB . 25386 1 734 . 1 1 96 96 THR CG2 C 13 22.461 0.1 . 1 . . . . 96 THR CG2 . 25386 1 735 . 1 1 96 96 THR N N 15 114.496 0.009 . 1 . . . . 96 THR N . 25386 1 736 . 1 1 97 97 ASP H H 1 8.293 0.009 . 1 . . . . 97 ASP H . 25386 1 737 . 1 1 97 97 ASP HA H 1 4.727 0.01 . 1 . . . . 97 ASP HA . 25386 1 738 . 1 1 97 97 ASP HB2 H 1 2.461 0.01 . 2 . . . . 97 ASP HB2 . 25386 1 739 . 1 1 97 97 ASP HB3 H 1 2.549 0.01 . 2 . . . . 97 ASP HB3 . 25386 1 740 . 1 1 97 97 ASP CA C 13 53.265 0.1 . 1 . . . . 97 ASP CA . 25386 1 741 . 1 1 97 97 ASP CB C 13 41.898 0.001 . 1 . . . . 97 ASP CB . 25386 1 742 . 1 1 97 97 ASP N N 15 124.09 0.01 . 1 . . . . 97 ASP N . 25386 1 743 . 1 1 98 98 PRO HA H 1 4.178 0.01 . 1 . . . . 98 PRO HA . 25386 1 744 . 1 1 98 98 PRO C C 13 176.531 0.1 . 1 . . . . 98 PRO C . 25386 1 745 . 1 1 98 98 PRO CA C 13 64.49 0.1 . 1 . . . . 98 PRO CA . 25386 1 746 . 1 1 99 99 TRP H H 1 7.881 0.001 . 1 . . . . 99 TRP H . 25386 1 747 . 1 1 99 99 TRP HA H 1 4.678 0.01 . 1 . . . . 99 TRP HA . 25386 1 748 . 1 1 99 99 TRP HB2 H 1 3.26 0.01 . 2 . . . . 99 TRP HB2 . 25386 1 749 . 1 1 99 99 TRP HB3 H 1 3.225 0.01 . 2 . . . . 99 TRP HB3 . 25386 1 750 . 1 1 99 99 TRP C C 13 175.828 0.1 . 1 . . . . 99 TRP C . 25386 1 751 . 1 1 99 99 TRP CA C 13 58.238 0.1 . 1 . . . . 99 TRP CA . 25386 1 752 . 1 1 99 99 TRP CB C 13 29.77 0.1 . 1 . . . . 99 TRP CB . 25386 1 753 . 1 1 99 99 TRP N N 15 119.073 0.013 . 1 . . . . 99 TRP N . 25386 1 754 . 1 1 100 100 ALA H H 1 7.649 0.002 . 1 . . . . 100 ALA H . 25386 1 755 . 1 1 100 100 ALA HA H 1 4.216 0.01 . 1 . . . . 100 ALA HA . 25386 1 756 . 1 1 100 100 ALA HB1 H 1 1.249 0.01 . 1 . . . . 100 ALA QB . 25386 1 757 . 1 1 100 100 ALA HB2 H 1 1.249 0.01 . 1 . . . . 100 ALA QB . 25386 1 758 . 1 1 100 100 ALA HB3 H 1 1.249 0.01 . 1 . . . . 100 ALA QB . 25386 1 759 . 1 1 100 100 ALA C C 13 176.66 0.1 . 1 . . . . 100 ALA C . 25386 1 760 . 1 1 100 100 ALA CA C 13 53.35 0.1 . 1 . . . . 100 ALA CA . 25386 1 761 . 1 1 100 100 ALA CB C 13 20.456 0.1 . 1 . . . . 100 ALA CB . 25386 1 762 . 1 1 100 100 ALA N N 15 125.866 0.028 . 1 . . . . 100 ALA N . 25386 1 763 . 1 1 101 101 GLY H H 1 7.257 0.001 . 1 . . . . 101 GLY H . 25386 1 764 . 1 1 101 101 GLY HA2 H 1 3.524 0.01 . 2 . . . . 101 GLY HA2 . 25386 1 765 . 1 1 101 101 GLY HA3 H 1 3.579 0.01 . 2 . . . . 101 GLY HA3 . 25386 1 766 . 1 1 101 101 GLY C C 13 173.724 0.1 . 1 . . . . 101 GLY C . 25386 1 767 . 1 1 101 101 GLY CA C 13 47.088 0.008 . 1 . . . . 101 GLY CA . 25386 1 768 . 1 1 101 101 GLY N N 15 113.663 0.021 . 1 . . . . 101 GLY N . 25386 1 769 . 1 1 102 102 TYR H H 1 8.024 0.007 . 1 . . . . 102 TYR H . 25386 1 770 . 1 1 102 102 TYR HA H 1 4.176 0.01 . 1 . . . . 102 TYR HA . 25386 1 771 . 1 1 102 102 TYR N N 15 121.489 0.024 . 1 . . . . 102 TYR N . 25386 1 stop_ save_