data_31285 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31285 _Entry.Title ; A6-A11 diselenide glargine insulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-25 _Entry.Accession_date 2025-11-25 _Entry.Last_release_date 2026-01-20 _Entry.Original_release_date 2026-01-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Y. Yang Y. . . . 31285 2 B. Dhayalan B. . . . 31285 3 A. Ehnbom A. . . . 31285 4 M. Weiss M. A. . . 31285 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 31285 'diabetes mellitus' . 31285 'nonstandard protein engineering' . 31285 'protein dynamics' . 31285 'protein stability' . 31285 'unnatural mutagenesis' . 31285 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31285 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 187 31285 '15N chemical shifts' 56 31285 '1H chemical shifts' 359 31285 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-07-30 . original BMRB . 31285 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9ZDL 'BMRB Entry Tracking System' 31285 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31285 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42478539 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Damping amyloid-associated conformational fluctuations in a protein by an engineered diselenide bridge ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 35 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _Citation.Journal_CSD 0353 _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 e70697 _Citation.Page_last e70697 _Citation.Year 2026 _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 Yanwu Yang Y. . . . 31285 1 2 Balamurugan Dhayalan B. . . . 31285 1 3 Andreas Ehnbom A. . . . 31285 1 4 Orit Weil-Ktorza O. . . . 31285 1 5 Norman Metanis N. . . . 31285 1 6 Michael Weiss M. A. . . 31285 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31285 _Assembly.ID 1 _Assembly.Name 'Insulin A chain, Insulin' _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 unit_1 1 $entity_1 A A yes . . . . . . 31285 1 2 unit_2 2 $entity_2 B B yes . . . . . . 31285 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 2 . 2 CYS 7 7 SG . . . . . . . . . . . . 31285 1 2 disulfide single . 1 . 1 CYS 20 20 SG . 2 . 2 CYS 19 19 SG . . . . . . . . . . . . 31285 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31285 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GIVEQUCTSIUSLYQLENYC G ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2420.437 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'A6, A11 di-selenocystine mutant' _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 . GLY . 31285 1 2 . ILE . 31285 1 3 . VAL . 31285 1 4 . GLU . 31285 1 5 . GLN . 31285 1 6 . SEC . 31285 1 7 . CYS . 31285 1 8 . THR . 31285 1 9 . SER . 31285 1 10 . ILE . 31285 1 11 . SEC . 31285 1 12 . SER . 31285 1 13 . LEU . 31285 1 14 . TYR . 31285 1 15 . GLN . 31285 1 16 . LEU . 31285 1 17 . GLU . 31285 1 18 . ASN . 31285 1 19 . TYR . 31285 1 20 . CYS . 31285 1 21 . GLY . 31285 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 31285 1 . ILE 2 2 31285 1 . VAL 3 3 31285 1 . GLU 4 4 31285 1 . GLN 5 5 31285 1 . SEC 6 6 31285 1 . CYS 7 7 31285 1 . THR 8 8 31285 1 . SER 9 9 31285 1 . ILE 10 10 31285 1 . SEC 11 11 31285 1 . SER 12 12 31285 1 . LEU 13 13 31285 1 . TYR 14 14 31285 1 . GLN 15 15 31285 1 . LEU 16 16 31285 1 . GLU 17 17 31285 1 . ASN 18 18 31285 1 . TYR 19 19 31285 1 . CYS 20 20 31285 1 . GLY 21 21 31285 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31285 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKTRR ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3748.340 _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 . PHE . 31285 2 2 . VAL . 31285 2 3 . ASN . 31285 2 4 . GLN . 31285 2 5 . HIS . 31285 2 6 . LEU . 31285 2 7 . CYS . 31285 2 8 . GLY . 31285 2 9 . SER . 31285 2 10 . HIS . 31285 2 11 . LEU . 31285 2 12 . VAL . 31285 2 13 . GLU . 31285 2 14 . ALA . 31285 2 15 . LEU . 31285 2 16 . TYR . 31285 2 17 . LEU . 31285 2 18 . VAL . 31285 2 19 . CYS . 31285 2 20 . GLY . 31285 2 21 . GLU . 31285 2 22 . ARG . 31285 2 23 . GLY . 31285 2 24 . PHE . 31285 2 25 . PHE . 31285 2 26 . TYR . 31285 2 27 . THR . 31285 2 28 . PRO . 31285 2 29 . LYS . 31285 2 30 . THR . 31285 2 31 . ARG . 31285 2 32 . ARG . 31285 2 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 . PHE 1 1 31285 2 . VAL 2 2 31285 2 . ASN 3 3 31285 2 . GLN 4 4 31285 2 . HIS 5 5 31285 2 . LEU 6 6 31285 2 . CYS 7 7 31285 2 . GLY 8 8 31285 2 . SER 9 9 31285 2 . HIS 10 10 31285 2 . LEU 11 11 31285 2 . VAL 12 12 31285 2 . GLU 13 13 31285 2 . ALA 14 14 31285 2 . LEU 15 15 31285 2 . TYR 16 16 31285 2 . LEU 17 17 31285 2 . VAL 18 18 31285 2 . CYS 19 19 31285 2 . GLY 20 20 31285 2 . GLU 21 21 31285 2 . ARG 22 22 31285 2 . GLY 23 23 31285 2 . PHE 24 24 31285 2 . PHE 25 25 31285 2 . TYR 26 26 31285 2 . THR 27 27 31285 2 . PRO 28 28 31285 2 . LYS 29 29 31285 2 . THR 30 30 31285 2 . ARG 31 31 31285 2 . ARG 32 32 31285 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 31285 _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 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31285 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31285 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 31285 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31285 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31285 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEC _Chem_comp.Entry_ID 31285 _Chem_comp.ID SEC _Chem_comp.Provenance PDB _Chem_comp.Name SELENOCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEC _Chem_comp.PDB_code SEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code SEC _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag no _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2 Se' _Chem_comp.Formula_weight 168.053 _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 Corina _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 C(C(C(=O)O)N)[SeH] SMILES 'OpenEye OEToolkits' 1.7.6 31285 SEC C([C@@H](C(=O)O)N)[SeH] SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31285 SEC InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 InChI InChI 1.03 31285 SEC N[C@@H](C[SeH])C(O)=O SMILES_CANONICAL CACTVS 3.370 31285 SEC N[CH](C[SeH])C(O)=O SMILES CACTVS 3.370 31285 SEC O=C(O)C(N)C[SeH] SMILES ACDLabs 12.01 31285 SEC ZKZBPNGNEQAJSX-REOHCLBHSA-N InChIKey InChI 1.03 31285 SEC 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 '(2R)-2-azanyl-3-selanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31285 SEC 3-selanyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 31285 SEC 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 N N N N . N . . N 0 . . . 1 N N . . . . 38.770 . 10.663 . 52.598 . -0.783 1.676 -0.339 1 . 31285 SEC CA CA CA CA . C . . R 0 . . . 1 N N . . . . 38.352 . 11.626 . 51.586 . -0.938 0.217 -0.405 2 . 31285 SEC CB CB CB CB . C . . N 0 . . . 1 N N . . . . 38.574 . 11.050 . 50.186 . 0.042 -0.445 0.565 3 . 31285 SEC SE SE SE SE . SE . . N 0 . . . 0 N N . . . . 38.291 . 12.371 . 48.883 . 1.879 -0.092 -0.020 4 . 31285 SEC C C C C . C . . N 0 . . . 1 N N . . . . 36.864 . 11.874 . 51.824 . -2.349 -0.156 -0.027 5 . 31285 SEC O O O O . O . . N 0 . . . 1 N N . . . . 36.018 . 11.106 . 51.371 . -3.030 0.619 0.602 6 . 31285 SEC OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 36.557 . 12.878 . 52.638 . -2.848 -1.348 -0.389 7 . 31285 SEC H H H HN1 . H . . N 0 . . . 1 N N . . . . 38.621 . 11.049 . 53.508 . -1.373 2.134 -1.017 8 . 31285 SEC H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 38.235 . 9.824 . 52.500 . -0.969 2.018 0.592 9 . 31285 SEC HA HA HA HA . H . . N 0 . . . 1 N N . . . . 38.908 . 12.569 . 51.692 . -0.732 -0.125 -1.419 10 . 31285 SEC HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 39.606 . 10.678 . 50.107 . -0.105 -0.037 1.565 11 . 31285 SEC HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 37.871 . 10.220 . 50.020 . -0.134 -1.521 0.582 12 . 31285 SEC HE HE HE HE . H . . N 0 . . . 1 N N . . . . 38.508 . 11.801 . 47.556 . 2.691 -0.839 1.084 13 . 31285 SEC HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 35.620 . 12.886 . 52.792 . -3.757 -1.542 -0.123 14 . 31285 SEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31285 SEC 2 . SING N H N N 2 . 31285 SEC 3 . SING N H2 N N 3 . 31285 SEC 4 . SING CA CB N N 4 . 31285 SEC 5 . SING CA C N N 5 . 31285 SEC 6 . SING CA HA N N 6 . 31285 SEC 7 . SING CB SE N N 7 . 31285 SEC 8 . SING CB HB2 N N 8 . 31285 SEC 9 . SING CB HB3 N N 9 . 31285 SEC 10 . SING SE HE N N 10 . 31285 SEC 11 . DOUB C O N N 11 . 31285 SEC 12 . SING C OXT N N 12 . 31285 SEC 13 . SING OXT HXT N N 13 . 31285 SEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31285 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM Se-glargine insulin, 90% H2O/10% D2O/10% d4-acetic acid' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O/10% d4-acetic acid' _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 'Se-glargine insulin' 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 31285 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31285 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM Se-glargine insulin, 100% D2O/10% d4-acetic acid' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O/10% d4-acetic acid' _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 'Se-glargine insulin' 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 31285 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 31285 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.5 0.05 mM 31285 1 pH 2.1 0.05 pH 31285 1 pressure 1 0.01 atm 31285 1 temperature 298 0.2 K 31285 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31285 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.05 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31285 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31285 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31285 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31285 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31285 2 'peak picking' . 31285 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31285 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31285 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31285 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31285 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31285 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 700 . . . 31285 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 31285 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31285 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31285 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31285 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31285 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31285 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31285 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31285 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31285 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 31285 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25133953 . . . . . 31285 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31285 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 31285 1 2 '2D 1H-15N HSQC' . . . 31285 1 3 '2D 1H-1H NOESY' . . . 31285 1 4 '2D 1H-1H NOESY' . . . 31285 1 5 '2D 1H-1H TOCSY' . . . 31285 1 6 '2D 1H-1H TOCSY' . . . 31285 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 4.065 0.008 . 2 . . . . A 1 GLY HA2 . 31285 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.065 0.008 . 2 . . . . A 1 GLY HA3 . 31285 1 3 . 1 . 1 1 1 GLY CA C 13 43.119 0.000 . 1 . . . . A 1 GLY CA . 31285 1 4 . 1 . 1 2 2 ILE H H 1 8.706 0.002 . 1 . . . . A 2 ILE H . 31285 1 5 . 1 . 1 2 2 ILE HA H 1 3.779 0.005 . 1 . . . . A 2 ILE HA . 31285 1 6 . 1 . 1 2 2 ILE HB H 1 1.136 0.006 . 1 . . . . A 2 ILE HB . 31285 1 7 . 1 . 1 2 2 ILE HG12 H 1 0.876 0.003 . . . . . . A 2 ILE HG12 . 31285 1 8 . 1 . 1 2 2 ILE HG13 H 1 0.994 0.004 . . . . . . A 2 ILE HG13 . 31285 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.756 0.004 . 1 . . . . A 2 ILE HG21 . 31285 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.756 0.004 . 1 . . . . A 2 ILE HG22 . 31285 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.756 0.004 . 1 . . . . A 2 ILE HG23 . 31285 1 12 . 1 . 1 2 2 ILE HD11 H 1 0.497 0.004 . 1 . . . . A 2 ILE HD11 . 31285 1 13 . 1 . 1 2 2 ILE HD12 H 1 0.497 0.004 . 1 . . . . A 2 ILE HD12 . 31285 1 14 . 1 . 1 2 2 ILE HD13 H 1 0.497 0.004 . 1 . . . . A 2 ILE HD13 . 31285 1 15 . 1 . 1 2 2 ILE CA C 13 64.335 0.000 . 1 . . . . A 2 ILE CA . 31285 1 16 . 1 . 1 2 2 ILE CB C 13 40.060 0.000 . 1 . . . . A 2 ILE CB . 31285 1 17 . 1 . 1 2 2 ILE CG1 C 13 28.627 0.006 . 1 . . . . A 2 ILE CG1 . 31285 1 18 . 1 . 1 2 2 ILE CG2 C 13 15.966 0.000 . 1 . . . . A 2 ILE CG2 . 31285 1 19 . 1 . 1 2 2 ILE CD1 C 13 14.425 0.000 . 1 . . . . A 2 ILE CD1 . 31285 1 20 . 1 . 1 2 2 ILE N N 15 122.199 0.000 . 1 . . . . A 2 ILE N . 31285 1 21 . 1 . 1 3 3 VAL H H 1 8.161 0.001 . 1 . . . . A 3 VAL H . 31285 1 22 . 1 . 1 3 3 VAL HA H 1 3.574 0.005 . 1 . . . . A 3 VAL HA . 31285 1 23 . 1 . 1 3 3 VAL HB H 1 1.965 0.007 . 1 . . . . A 3 VAL HB . 31285 1 24 . 1 . 1 3 3 VAL HG11 H 1 0.927 0.003 . . . . . . A 3 VAL HG11 . 31285 1 25 . 1 . 1 3 3 VAL HG12 H 1 0.927 0.003 . . . . . . A 3 VAL HG12 . 31285 1 26 . 1 . 1 3 3 VAL HG13 H 1 0.927 0.003 . . . . . . A 3 VAL HG13 . 31285 1 27 . 1 . 1 3 3 VAL HG21 H 1 0.993 0.002 . . . . . . A 3 VAL HG21 . 31285 1 28 . 1 . 1 3 3 VAL HG22 H 1 0.993 0.002 . . . . . . A 3 VAL HG22 . 31285 1 29 . 1 . 1 3 3 VAL HG23 H 1 0.993 0.002 . . . . . . A 3 VAL HG23 . 31285 1 30 . 1 . 1 3 3 VAL CA C 13 66.038 0.000 . 1 . . . . A 3 VAL CA . 31285 1 31 . 1 . 1 3 3 VAL CB C 13 31.488 0.000 . 1 . . . . A 3 VAL CB . 31285 1 32 . 1 . 1 3 3 VAL CG1 C 13 21.218 0.000 . . . . . . A 3 VAL CG1 . 31285 1 33 . 1 . 1 3 3 VAL CG2 C 13 22.274 0.000 . . . . . . A 3 VAL CG2 . 31285 1 34 . 1 . 1 3 3 VAL N N 15 122.931 0.000 . 1 . . . . A 3 VAL N . 31285 1 35 . 1 . 1 4 4 GLU H H 1 8.201 0.002 . 1 . . . . A 4 GLU H . 31285 1 36 . 1 . 1 4 4 GLU HA H 1 4.190 0.005 . 1 . . . . A 4 GLU HA . 31285 1 37 . 1 . 1 4 4 GLU HB2 H 1 2.183 0.002 . . . . . . A 4 GLU HB2 . 31285 1 38 . 1 . 1 4 4 GLU HG2 H 1 2.519 0.008 . . . . . . A 4 GLU HG2 . 31285 1 39 . 1 . 1 4 4 GLU CA C 13 58.706 0.000 . 1 . . . . A 4 GLU CA . 31285 1 40 . 1 . 1 4 4 GLU CB C 13 29.766 0.000 . 1 . . . . A 4 GLU CB . 31285 1 41 . 1 . 1 4 4 GLU CG C 13 33.517 0.007 . 1 . . . . A 4 GLU CG . 31285 1 42 . 1 . 1 4 4 GLU N N 15 121.422 0.000 . 1 . . . . A 4 GLU N . 31285 1 43 . 1 . 1 5 5 GLN H H 1 8.164 0.001 . 1 . . . . A 5 GLN H . 31285 1 44 . 1 . 1 5 5 GLN HA H 1 4.040 0.003 . 1 . . . . A 5 GLN HA . 31285 1 45 . 1 . 1 5 5 GLN HB2 H 1 2.145 0.003 . . . . . . A 5 GLN HB2 . 31285 1 46 . 1 . 1 5 5 GLN HB3 H 1 2.099 0.003 . . . . . . A 5 GLN HB3 . 31285 1 47 . 1 . 1 5 5 GLN HG2 H 1 2.555 0.003 . . . . . . A 5 GLN HG2 . 31285 1 48 . 1 . 1 5 5 GLN HG3 H 1 2.449 0.004 . . . . . . A 5 GLN HG3 . 31285 1 49 . 1 . 1 5 5 GLN HE21 H 1 7.662 0.001 . . . . . . A 5 GLN HE21 . 31285 1 50 . 1 . 1 5 5 GLN HE22 H 1 6.979 0.001 . . . . . . A 5 GLN HE22 . 31285 1 51 . 1 . 1 5 5 GLN CA C 13 58.778 0.000 . 1 . . . . A 5 GLN CA . 31285 1 52 . 1 . 1 5 5 GLN CB C 13 29.688 0.001 . 1 . . . . A 5 GLN CB . 31285 1 53 . 1 . 1 5 5 GLN CG C 13 34.222 0.016 . 1 . . . . A 5 GLN CG . 31285 1 54 . 1 . 1 5 5 GLN NE2 N 15 112.131 0.002 . 1 . . . . A 5 GLN NE2 . 31285 1 55 . 1 . 1 6 6 SEC H H 1 8.286 0.002 . 1 . . . . A 6 SEC H . 31285 1 56 . 1 . 1 6 6 SEC N N 15 111.529 0.000 . 1 . . . . A 6 SEC N . 31285 1 57 . 1 . 1 6 6 SEC CA C 13 55.887 0.000 . 1 . . . . A 6 SEC CA . 31285 1 58 . 1 . 1 6 6 SEC HA H 1 4.766 0.003 . 1 . . . . A 6 SEC HA . 31285 1 59 . 1 . 1 6 6 SEC HB2 H 1 3.371 0.003 . . . . . . A 6 SEC HB2 . 31285 1 60 . 1 . 1 7 7 CYS H H 1 8.345 0.002 . 1 . . . . A 7 CYS H . 31285 1 61 . 1 . 1 7 7 CYS HA H 1 4.876 0.004 . 1 . . . . A 7 CYS HA . 31285 1 62 . 1 . 1 7 7 CYS HB2 H 1 3.883 0.003 . . . . . . A 7 CYS HB2 . 31285 1 63 . 1 . 1 7 7 CYS HB3 H 1 3.417 0.003 . . . . . . A 7 CYS HB3 . 31285 1 64 . 1 . 1 7 7 CYS CA C 13 57.119 0.000 . 1 . . . . A 7 CYS CA . 31285 1 65 . 1 . 1 7 7 CYS CB C 13 38.372 0.006 . 1 . . . . A 7 CYS CB . 31285 1 66 . 1 . 1 7 7 CYS N N 15 117.870 0.000 . 1 . . . . A 7 CYS N . 31285 1 67 . 1 . 1 8 8 THR H H 1 8.404 0.002 . 1 . . . . A 8 THR H . 31285 1 68 . 1 . 1 8 8 THR HA H 1 4.006 0.003 . 1 . . . . A 8 THR HA . 31285 1 69 . 1 . 1 8 8 THR HB H 1 4.448 0.002 . 1 . . . . A 8 THR HB . 31285 1 70 . 1 . 1 8 8 THR HG21 H 1 1.288 0.001 . 1 . . . . A 8 THR HG21 . 31285 1 71 . 1 . 1 8 8 THR HG22 H 1 1.288 0.001 . 1 . . . . A 8 THR HG22 . 31285 1 72 . 1 . 1 8 8 THR HG23 H 1 1.288 0.001 . 1 . . . . A 8 THR HG23 . 31285 1 73 . 1 . 1 8 8 THR CA C 13 65.356 0.000 . 1 . . . . A 8 THR CA . 31285 1 74 . 1 . 1 8 8 THR CB C 13 68.168 0.000 . 1 . . . . A 8 THR CB . 31285 1 75 . 1 . 1 8 8 THR CG2 C 13 22.259 0.000 . 1 . . . . A 8 THR CG2 . 31285 1 76 . 1 . 1 8 8 THR N N 15 115.585 0.000 . 1 . . . . A 8 THR N . 31285 1 77 . 1 . 1 9 9 SER H H 1 7.280 0.003 . 1 . . . . A 9 SER H . 31285 1 78 . 1 . 1 9 9 SER HA H 1 4.792 0.004 . 1 . . . . A 9 SER HA . 31285 1 79 . 1 . 1 9 9 SER HB2 H 1 3.889 0.003 . . . . . . A 9 SER HB2 . 31285 1 80 . 1 . 1 9 9 SER HB3 H 1 4.060 0.003 . . . . . . A 9 SER HB3 . 31285 1 81 . 1 . 1 9 9 SER CA C 13 55.880 0.000 . 1 . . . . A 9 SER CA . 31285 1 82 . 1 . 1 9 9 SER CB C 13 63.841 0.013 . 1 . . . . A 9 SER CB . 31285 1 83 . 1 . 1 10 10 ILE H H 1 7.787 0.002 . 1 . . . . A 10 ILE H . 31285 1 84 . 1 . 1 10 10 ILE HA H 1 4.525 0.003 . 1 . . . . A 10 ILE HA . 31285 1 85 . 1 . 1 10 10 ILE HB H 1 1.505 0.003 . 1 . . . . A 10 ILE HB . 31285 1 86 . 1 . 1 10 10 ILE HG12 H 1 0.301 0.006 . . . . . . A 10 ILE HG12 . 31285 1 87 . 1 . 1 10 10 ILE HG13 H 1 1.014 0.004 . . . . . . A 10 ILE HG13 . 31285 1 88 . 1 . 1 10 10 ILE HG21 H 1 0.629 0.002 . 1 . . . . A 10 ILE HG21 . 31285 1 89 . 1 . 1 10 10 ILE HG22 H 1 0.629 0.002 . 1 . . . . A 10 ILE HG22 . 31285 1 90 . 1 . 1 10 10 ILE HG23 H 1 0.629 0.002 . 1 . . . . A 10 ILE HG23 . 31285 1 91 . 1 . 1 10 10 ILE HD11 H 1 0.503 0.003 . 1 . . . . A 10 ILE HD11 . 31285 1 92 . 1 . 1 10 10 ILE HD12 H 1 0.503 0.003 . 1 . . . . A 10 ILE HD12 . 31285 1 93 . 1 . 1 10 10 ILE HD13 H 1 0.503 0.003 . 1 . . . . A 10 ILE HD13 . 31285 1 94 . 1 . 1 10 10 ILE CA C 13 59.521 0.000 . 1 . . . . A 10 ILE CA . 31285 1 95 . 1 . 1 10 10 ILE CB C 13 39.576 0.000 . 1 . . . . A 10 ILE CB . 31285 1 96 . 1 . 1 10 10 ILE CG1 C 13 26.960 0.005 . 1 . . . . A 10 ILE CG1 . 31285 1 97 . 1 . 1 10 10 ILE CG2 C 13 17.294 0.000 . 1 . . . . A 10 ILE CG2 . 31285 1 98 . 1 . 1 10 10 ILE CD1 C 13 12.714 0.000 . 1 . . . . A 10 ILE CD1 . 31285 1 99 . 1 . 1 10 10 ILE N N 15 116.739 0.000 . 1 . . . . A 10 ILE N . 31285 1 100 . 1 . 1 11 11 SEC H H 1 9.756 0.004 . 1 . . . . A 11 SEC H . 31285 1 101 . 1 . 1 11 11 SEC N N 15 126.200 0.000 . 1 . . . . A 11 SEC N . 31285 1 102 . 1 . 1 11 11 SEC CA C 13 53.290 0.000 . 1 . . . . A 11 SEC CA . 31285 1 103 . 1 . 1 11 11 SEC HA H 1 5.251 0.003 . 1 . . . . A 11 SEC HA . 31285 1 104 . 1 . 1 11 11 SEC HB2 H 1 3.736 0.004 . . . . . . A 11 SEC HB2 . 31285 1 105 . 1 . 1 12 12 SER H H 1 8.799 0.001 . 1 . . . . A 12 SER H . 31285 1 106 . 1 . 1 12 12 SER HA H 1 4.585 0.004 . 1 . . . . A 12 SER HA . 31285 1 107 . 1 . 1 12 12 SER HB2 H 1 4.323 0.005 . . . . . . A 12 SER HB2 . 31285 1 108 . 1 . 1 12 12 SER HB3 H 1 4.019 0.004 . . . . . . A 12 SER HB3 . 31285 1 109 . 1 . 1 12 12 SER CA C 13 56.479 0.000 . 1 . . . . A 12 SER CA . 31285 1 110 . 1 . 1 12 12 SER CB C 13 65.534 0.033 . 1 . . . . A 12 SER CB . 31285 1 111 . 1 . 1 12 12 SER N N 15 117.226 0.000 . 1 . . . . A 12 SER N . 31285 1 112 . 1 . 1 13 13 LEU H H 1 8.686 0.001 . 1 . . . . A 13 LEU H . 31285 1 113 . 1 . 1 13 13 LEU HA H 1 3.877 0.002 . 1 . . . . A 13 LEU HA . 31285 1 114 . 1 . 1 13 13 LEU HB2 H 1 1.361 0.003 . 2 . . . . A 13 LEU HB2 . 31285 1 115 . 1 . 1 13 13 LEU HB3 H 1 1.361 0.003 . 2 . . . . A 13 LEU HB3 . 31285 1 116 . 1 . 1 13 13 LEU HG H 1 1.428 0.004 . 1 . . . . A 13 LEU HG . 31285 1 117 . 1 . 1 13 13 LEU HD11 H 1 0.808 0.002 . . . . . . A 13 LEU HD11 . 31285 1 118 . 1 . 1 13 13 LEU HD12 H 1 0.808 0.002 . . . . . . A 13 LEU HD12 . 31285 1 119 . 1 . 1 13 13 LEU HD13 H 1 0.808 0.002 . . . . . . A 13 LEU HD13 . 31285 1 120 . 1 . 1 13 13 LEU HD21 H 1 0.761 0.003 . . . . . . A 13 LEU HD21 . 31285 1 121 . 1 . 1 13 13 LEU HD22 H 1 0.761 0.003 . . . . . . A 13 LEU HD22 . 31285 1 122 . 1 . 1 13 13 LEU HD23 H 1 0.761 0.003 . . . . . . A 13 LEU HD23 . 31285 1 123 . 1 . 1 13 13 LEU CA C 13 58.152 0.000 . 1 . . . . A 13 LEU CA . 31285 1 124 . 1 . 1 13 13 LEU CB C 13 41.160 0.000 . 1 . . . . A 13 LEU CB . 31285 1 125 . 1 . 1 13 13 LEU CG C 13 26.895 0.000 . 1 . . . . A 13 LEU CG . 31285 1 126 . 1 . 1 13 13 LEU CD1 C 13 23.907 0.000 . . . . . . A 13 LEU CD1 . 31285 1 127 . 1 . 1 13 13 LEU CD2 C 13 24.595 0.000 . . . . . . A 13 LEU CD2 . 31285 1 128 . 1 . 1 13 13 LEU N N 15 121.493 0.000 . 1 . . . . A 13 LEU N . 31285 1 129 . 1 . 1 14 14 TYR H H 1 7.532 0.001 . 1 . . . . A 14 TYR H . 31285 1 130 . 1 . 1 14 14 TYR HA H 1 4.175 0.002 . 1 . . . . A 14 TYR HA . 31285 1 131 . 1 . 1 14 14 TYR HB2 H 1 3.007 0.003 . . . . . . A 14 TYR HB2 . 31285 1 132 . 1 . 1 14 14 TYR HB3 H 1 2.935 0.002 . . . . . . A 14 TYR HB3 . 31285 1 133 . 1 . 1 14 14 TYR HD1 H 1 7.085 0.002 . . . . . . A 14 TYR HD1 . 31285 1 134 . 1 . 1 14 14 TYR HD2 H 1 7.084 0.002 . . . . . . A 14 TYR HD2 . 31285 1 135 . 1 . 1 14 14 TYR HE1 H 1 6.858 0.003 . . . . . . A 14 TYR HE1 . 31285 1 136 . 1 . 1 14 14 TYR HE2 H 1 6.859 0.002 . . . . . . A 14 TYR HE2 . 31285 1 137 . 1 . 1 14 14 TYR CA C 13 59.989 0.000 . 1 . . . . A 14 TYR CA . 31285 1 138 . 1 . 1 14 14 TYR CB C 13 37.642 0.008 . 1 . . . . A 14 TYR CB . 31285 1 139 . 1 . 1 14 14 TYR CD1 C 13 132.779 0.000 . . . . . . A 14 TYR CD1 . 31285 1 140 . 1 . 1 14 14 TYR CD2 C 13 132.779 0.000 . . . . . . A 14 TYR CD2 . 31285 1 141 . 1 . 1 14 14 TYR CE1 C 13 118.313 0.000 . . . . . . A 14 TYR CE1 . 31285 1 142 . 1 . 1 14 14 TYR CE2 C 13 118.313 0.000 . . . . . . A 14 TYR CE2 . 31285 1 143 . 1 . 1 14 14 TYR N N 15 115.346 0.000 . 1 . . . . A 14 TYR N . 31285 1 144 . 1 . 1 15 15 GLN H H 1 7.581 0.002 . 1 . . . . A 15 GLN H . 31285 1 145 . 1 . 1 15 15 GLN HA H 1 4.008 0.004 . 1 . . . . A 15 GLN HA . 31285 1 146 . 1 . 1 15 15 GLN HB2 H 1 2.454 0.003 . . . . . . A 15 GLN HB2 . 31285 1 147 . 1 . 1 15 15 GLN HB3 H 1 1.987 0.005 . . . . . . A 15 GLN HB3 . 31285 1 148 . 1 . 1 15 15 GLN HG2 H 1 2.400 0.004 . . . . . . A 15 GLN HG2 . 31285 1 149 . 1 . 1 15 15 GLN HG3 H 1 2.452 0.005 . . . . . . A 15 GLN HG3 . 31285 1 150 . 1 . 1 15 15 GLN HE21 H 1 7.021 0.002 . . . . . . A 15 GLN HE21 . 31285 1 151 . 1 . 1 15 15 GLN HE22 H 1 7.554 0.001 . . . . . . A 15 GLN HE22 . 31285 1 152 . 1 . 1 15 15 GLN CA C 13 58.419 0.000 . 1 . . . . A 15 GLN CA . 31285 1 153 . 1 . 1 15 15 GLN CB C 13 29.269 0.014 . 1 . . . . A 15 GLN CB . 31285 1 154 . 1 . 1 15 15 GLN CG C 13 34.969 0.001 . 1 . . . . A 15 GLN CG . 31285 1 155 . 1 . 1 15 15 GLN N N 15 117.937 0.000 . 1 . . . . A 15 GLN N . 31285 1 156 . 1 . 1 15 15 GLN NE2 N 15 111.834 0.027 . 1 . . . . A 15 GLN NE2 . 31285 1 157 . 1 . 1 16 16 LEU H H 1 8.255 0.002 . 1 . . . . A 16 LEU H . 31285 1 158 . 1 . 1 16 16 LEU HA H 1 4.181 0.002 . 1 . . . . A 16 LEU HA . 31285 1 159 . 1 . 1 16 16 LEU HB2 H 1 1.820 0.005 . . . . . . A 16 LEU HB2 . 31285 1 160 . 1 . 1 16 16 LEU HB3 H 1 1.967 0.003 . . . . . . A 16 LEU HB3 . 31285 1 161 . 1 . 1 16 16 LEU HG H 1 1.697 0.004 . 1 . . . . A 16 LEU HG . 31285 1 162 . 1 . 1 16 16 LEU HD11 H 1 0.898 0.000 . . . . . . A 16 LEU HD11 . 31285 1 163 . 1 . 1 16 16 LEU HD12 H 1 0.898 0.000 . . . . . . A 16 LEU HD12 . 31285 1 164 . 1 . 1 16 16 LEU HD13 H 1 0.898 0.000 . . . . . . A 16 LEU HD13 . 31285 1 165 . 1 . 1 16 16 LEU HD21 H 1 0.808 0.002 . . . . . . A 16 LEU HD21 . 31285 1 166 . 1 . 1 16 16 LEU HD22 H 1 0.808 0.002 . . . . . . A 16 LEU HD22 . 31285 1 167 . 1 . 1 16 16 LEU HD23 H 1 0.808 0.002 . . . . . . A 16 LEU HD23 . 31285 1 168 . 1 . 1 16 16 LEU CA C 13 58.458 0.000 . 1 . . . . A 16 LEU CA . 31285 1 169 . 1 . 1 16 16 LEU CB C 13 41.980 0.004 . 1 . . . . A 16 LEU CB . 31285 1 170 . 1 . 1 16 16 LEU CG C 13 26.826 0.000 . 1 . . . . A 16 LEU CG . 31285 1 171 . 1 . 1 16 16 LEU CD1 C 13 25.674 0.000 . . . . . . A 16 LEU CD1 . 31285 1 172 . 1 . 1 16 16 LEU CD2 C 13 26.091 0.000 . . . . . . A 16 LEU CD2 . 31285 1 173 . 1 . 1 16 16 LEU N N 15 121.503 0.000 . 1 . . . . A 16 LEU N . 31285 1 174 . 1 . 1 17 17 GLU H H 1 8.079 0.002 . 1 . . . . A 17 GLU H . 31285 1 175 . 1 . 1 17 17 GLU HA H 1 4.256 0.004 . 1 . . . . A 17 GLU HA . 31285 1 176 . 1 . 1 17 17 GLU HB2 H 1 2.138 0.004 . . . . . . A 17 GLU HB2 . 31285 1 177 . 1 . 1 17 17 GLU HG2 H 1 2.623 0.003 . . . . . . A 17 GLU HG2 . 31285 1 178 . 1 . 1 17 17 GLU CA C 13 57.542 0.000 . 1 . . . . A 17 GLU CA . 31285 1 179 . 1 . 1 17 17 GLU CB C 13 27.673 0.009 . 1 . . . . A 17 GLU CB . 31285 1 180 . 1 . 1 17 17 GLU CG C 13 33.669 0.008 . 1 . . . . A 17 GLU CG . 31285 1 181 . 1 . 1 17 17 GLU N N 15 113.386 0.000 . 1 . . . . A 17 GLU N . 31285 1 182 . 1 . 1 18 18 ASN H H 1 7.461 0.001 . 1 . . . . A 18 ASN H . 31285 1 183 . 1 . 1 18 18 ASN HA H 1 4.510 0.002 . 1 . . . . A 18 ASN HA . 31285 1 184 . 1 . 1 18 18 ASN HB2 H 1 2.643 0.003 . . . . . . A 18 ASN HB2 . 31285 1 185 . 1 . 1 18 18 ASN HB3 H 1 2.520 0.005 . . . . . . A 18 ASN HB3 . 31285 1 186 . 1 . 1 18 18 ASN HD21 H 1 6.603 0.001 . . . . . . A 18 ASN HD21 . 31285 1 187 . 1 . 1 18 18 ASN HD22 H 1 7.204 0.001 . . . . . . A 18 ASN HD22 . 31285 1 188 . 1 . 1 18 18 ASN CA C 13 54.729 0.000 . 1 . . . . A 18 ASN CA . 31285 1 189 . 1 . 1 18 18 ASN CB C 13 38.270 0.008 . 1 . . . . A 18 ASN CB . 31285 1 190 . 1 . 1 18 18 ASN N N 15 117.293 0.000 . 1 . . . . A 18 ASN N . 31285 1 191 . 1 . 1 18 18 ASN ND2 N 15 111.648 0.013 . 1 . . . . A 18 ASN ND2 . 31285 1 192 . 1 . 1 19 19 TYR H H 1 8.022 0.003 . 1 . . . . A 19 TYR H . 31285 1 193 . 1 . 1 19 19 TYR HA H 1 4.480 0.002 . 1 . . . . A 19 TYR HA . 31285 1 194 . 1 . 1 19 19 TYR HB2 H 1 2.997 0.003 . . . . . . A 19 TYR HB2 . 31285 1 195 . 1 . 1 19 19 TYR HB3 H 1 3.492 0.003 . . . . . . A 19 TYR HB3 . 31285 1 196 . 1 . 1 19 19 TYR HD1 H 1 7.413 0.002 . . . . . . A 19 TYR HD1 . 31285 1 197 . 1 . 1 19 19 TYR HD2 H 1 7.414 0.002 . . . . . . A 19 TYR HD2 . 31285 1 198 . 1 . 1 19 19 TYR HE1 H 1 6.759 0.003 . . . . . . A 19 TYR HE1 . 31285 1 199 . 1 . 1 19 19 TYR HE2 H 1 6.759 0.003 . . . . . . A 19 TYR HE2 . 31285 1 200 . 1 . 1 19 19 TYR CA C 13 59.117 0.000 . 1 . . . . A 19 TYR CA . 31285 1 201 . 1 . 1 19 19 TYR CB C 13 37.753 0.010 . 1 . . . . A 19 TYR CB . 31285 1 202 . 1 . 1 19 19 TYR CD1 C 13 133.896 0.000 . . . . . . A 19 TYR CD1 . 31285 1 203 . 1 . 1 19 19 TYR CD2 C 13 133.891 0.000 . . . . . . A 19 TYR CD2 . 31285 1 204 . 1 . 1 19 19 TYR CE1 C 13 117.702 0.000 . . . . . . A 19 TYR CE1 . 31285 1 205 . 1 . 1 19 19 TYR CE2 C 13 117.701 0.000 . . . . . . A 19 TYR CE2 . 31285 1 206 . 1 . 1 19 19 TYR N N 15 116.668 0.000 . 1 . . . . A 19 TYR N . 31285 1 207 . 1 . 1 20 20 CYS H H 1 7.423 0.002 . 1 . . . . A 20 CYS H . 31285 1 208 . 1 . 1 20 20 CYS HA H 1 5.060 0.005 . 1 . . . . A 20 CYS HA . 31285 1 209 . 1 . 1 20 20 CYS HB2 H 1 2.877 0.003 . . . . . . A 20 CYS HB2 . 31285 1 210 . 1 . 1 20 20 CYS HB3 H 1 3.192 0.004 . . . . . . A 20 CYS HB3 . 31285 1 211 . 1 . 1 20 20 CYS CA C 13 53.403 0.000 . 1 . . . . A 20 CYS CA . 31285 1 212 . 1 . 1 20 20 CYS CB C 13 35.922 0.002 . 1 . . . . A 20 CYS CB . 31285 1 213 . 1 . 1 20 20 CYS N N 15 115.925 0.000 . 1 . . . . A 20 CYS N . 31285 1 214 . 1 . 1 21 21 GLY H H 1 8.272 0.003 . 1 . . . . A 21 GLY H . 31285 1 215 . 1 . 1 21 21 GLY HA2 H 1 4.020 0.002 . . . . . . A 21 GLY HA2 . 31285 1 216 . 1 . 1 21 21 GLY CA C 13 43.913 0.002 . 1 . . . . A 21 GLY CA . 31285 1 217 . 1 . 1 21 21 GLY N N 15 109.821 0.000 . 1 . . . . A 21 GLY N . 31285 1 218 . 2 . 2 1 1 PHE HA H 1 4.274 0.003 . 1 . . . . B 22 PHE HA . 31285 1 219 . 2 . 2 1 1 PHE HB2 H 1 3.181 0.003 . 2 . . . . B 22 PHE HB2 . 31285 1 220 . 2 . 2 1 1 PHE HB3 H 1 3.181 0.003 . 2 . . . . B 22 PHE HB3 . 31285 1 221 . 2 . 2 1 1 PHE HD1 H 1 7.243 0.001 . . . . . . B 22 PHE HD1 . 31285 1 222 . 2 . 2 1 1 PHE HD2 H 1 7.243 0.002 . . . . . . B 22 PHE HD2 . 31285 1 223 . 2 . 2 1 1 PHE HE1 H 1 7.391 0.002 . . . . . . B 22 PHE HE1 . 31285 1 224 . 2 . 2 1 1 PHE HE2 H 1 7.391 0.002 . . . . . . B 22 PHE HE2 . 31285 1 225 . 2 . 2 1 1 PHE HZ H 1 7.319 0.003 . 1 . . . . B 22 PHE HZ . 31285 1 226 . 2 . 2 1 1 PHE CA C 13 56.952 0.000 . 1 . . . . B 22 PHE CA . 31285 1 227 . 2 . 2 1 1 PHE CB C 13 39.695 0.000 . 1 . . . . B 22 PHE CB . 31285 1 228 . 2 . 2 1 1 PHE CD1 C 13 132.109 0.000 . . . . . . B 22 PHE CD1 . 31285 1 229 . 2 . 2 1 1 PHE CD2 C 13 132.109 0.000 . . . . . . B 22 PHE CD2 . 31285 1 230 . 2 . 2 1 1 PHE CE1 C 13 131.754 0.000 . . . . . . B 22 PHE CE1 . 31285 1 231 . 2 . 2 1 1 PHE CE2 C 13 131.754 0.000 . . . . . . B 22 PHE CE2 . 31285 1 232 . 2 . 2 1 1 PHE CZ C 13 130.469 0.000 . 1 . . . . B 22 PHE CZ . 31285 1 233 . 2 . 2 2 2 VAL H H 1 8.201 0.001 . 1 . . . . B 23 VAL H . 31285 1 234 . 2 . 2 2 2 VAL HA H 1 4.134 0.002 . 1 . . . . B 23 VAL HA . 31285 1 235 . 2 . 2 2 2 VAL HB H 1 1.913 0.003 . 1 . . . . B 23 VAL HB . 31285 1 236 . 2 . 2 2 2 VAL HG11 H 1 0.886 0.003 . . . . . . B 23 VAL HG11 . 31285 1 237 . 2 . 2 2 2 VAL HG12 H 1 0.886 0.003 . . . . . . B 23 VAL HG12 . 31285 1 238 . 2 . 2 2 2 VAL HG13 H 1 0.886 0.003 . . . . . . B 23 VAL HG13 . 31285 1 239 . 2 . 2 2 2 VAL HG21 H 1 0.867 0.008 . . . . . . B 23 VAL HG21 . 31285 1 240 . 2 . 2 2 2 VAL HG22 H 1 0.867 0.008 . . . . . . B 23 VAL HG22 . 31285 1 241 . 2 . 2 2 2 VAL HG23 H 1 0.867 0.008 . . . . . . B 23 VAL HG23 . 31285 1 242 . 2 . 2 2 2 VAL CA C 13 61.594 0.000 . 1 . . . . B 23 VAL CA . 31285 1 243 . 2 . 2 2 2 VAL CB C 13 33.232 0.000 . 1 . . . . B 23 VAL CB . 31285 1 244 . 2 . 2 2 2 VAL CG1 C 13 20.414 0.000 . . . . . . B 23 VAL CG1 . 31285 1 245 . 2 . 2 2 2 VAL CG2 C 13 20.823 0.000 . . . . . . B 23 VAL CG2 . 31285 1 246 . 2 . 2 2 2 VAL N N 15 123.992 0.000 . 1 . . . . B 23 VAL N . 31285 1 247 . 2 . 2 3 3 ASN H H 1 8.554 0.002 . 1 . . . . B 24 ASN H . 31285 1 248 . 2 . 2 3 3 ASN HA H 1 4.732 0.003 . 1 . . . . B 24 ASN HA . 31285 1 249 . 2 . 2 3 3 ASN HB2 H 1 2.734 0.002 . 2 . . . . B 24 ASN HB2 . 31285 1 250 . 2 . 2 3 3 ASN HB3 H 1 2.734 0.002 . 2 . . . . B 24 ASN HB3 . 31285 1 251 . 2 . 2 3 3 ASN HD21 H 1 7.576 0.001 . . . . . . B 24 ASN HD21 . 31285 1 252 . 2 . 2 3 3 ASN HD22 H 1 6.926 0.001 . . . . . . B 24 ASN HD22 . 31285 1 253 . 2 . 2 3 3 ASN CA C 13 53.076 0.000 . 1 . . . . B 24 ASN CA . 31285 1 254 . 2 . 2 3 3 ASN CB C 13 38.308 0.000 . 1 . . . . B 24 ASN CB . 31285 1 255 . 2 . 2 3 3 ASN N N 15 123.798 0.000 . 1 . . . . B 24 ASN N . 31285 1 256 . 2 . 2 3 3 ASN ND2 N 15 111.354 0.009 . 1 . . . . B 24 ASN ND2 . 31285 1 257 . 2 . 2 4 4 GLN H H 1 8.496 0.002 . 1 . . . . B 25 GLN H . 31285 1 258 . 2 . 2 4 4 GLN HA H 1 4.525 0.002 . 1 . . . . B 25 GLN HA . 31285 1 259 . 2 . 2 4 4 GLN HB2 H 1 1.933 0.003 . . . . . . B 25 GLN HB2 . 31285 1 260 . 2 . 2 4 4 GLN HB3 H 1 2.122 0.008 . . . . . . B 25 GLN HB3 . 31285 1 261 . 2 . 2 4 4 GLN HG2 H 1 2.293 0.002 . . . . . . B 25 GLN HG2 . 31285 1 262 . 2 . 2 4 4 GLN HG3 H 1 2.142 0.004 . . . . . . B 25 GLN HG3 . 31285 1 263 . 2 . 2 4 4 GLN HE21 H 1 7.406 0.002 . . . . . . B 25 GLN HE21 . 31285 1 264 . 2 . 2 4 4 GLN HE22 H 1 6.842 0.001 . . . . . . B 25 GLN HE22 . 31285 1 265 . 2 . 2 4 4 GLN CA C 13 53.857 0.000 . 1 . . . . B 25 GLN CA . 31285 1 266 . 2 . 2 4 4 GLN CB C 13 31.093 0.010 . 1 . . . . B 25 GLN CB . 31285 1 267 . 2 . 2 4 4 GLN CG C 13 33.111 0.006 . 1 . . . . B 25 GLN CG . 31285 1 268 . 2 . 2 4 4 GLN N N 15 119.736 0.000 . 1 . . . . B 25 GLN N . 31285 1 269 . 2 . 2 4 4 GLN NE2 N 15 111.557 0.012 . 1 . . . . B 25 GLN NE2 . 31285 1 270 . 2 . 2 5 5 HIS H H 1 8.715 0.001 . 1 . . . . B 26 HIS H . 31285 1 271 . 2 . 2 5 5 HIS HA H 1 4.417 0.003 . 1 . . . . B 26 HIS HA . 31285 1 272 . 2 . 2 5 5 HIS HB2 H 1 3.285 0.003 . . . . . . B 26 HIS HB2 . 31285 1 273 . 2 . 2 5 5 HIS HB3 H 1 3.595 0.002 . . . . . . B 26 HIS HB3 . 31285 1 274 . 2 . 2 5 5 HIS HD2 H 1 7.443 0.004 . 1 . . . . B 26 HIS HD2 . 31285 1 275 . 2 . 2 5 5 HIS HE1 H 1 8.613 0.006 . 1 . . . . B 26 HIS HE1 . 31285 1 276 . 2 . 2 5 5 HIS CA C 13 56.989 0.000 . 1 . . . . B 26 HIS CA . 31285 1 277 . 2 . 2 5 5 HIS CB C 13 28.147 0.040 . 1 . . . . B 26 HIS CB . 31285 1 278 . 2 . 2 5 5 HIS CD2 C 13 120.985 0.000 . 1 . . . . B 26 HIS CD2 . 31285 1 279 . 2 . 2 5 5 HIS CE1 C 13 135.837 0.000 . 1 . . . . B 26 HIS CE1 . 31285 1 280 . 2 . 2 5 5 HIS N N 15 119.201 0.000 . 1 . . . . B 26 HIS N . 31285 1 281 . 2 . 2 6 6 LEU H H 1 9.171 0.001 . 1 . . . . B 27 LEU H . 31285 1 282 . 2 . 2 6 6 LEU HA H 1 4.520 0.002 . 1 . . . . B 27 LEU HA . 31285 1 283 . 2 . 2 6 6 LEU HB2 H 1 1.811 0.004 . . . . . . B 27 LEU HB2 . 31285 1 284 . 2 . 2 6 6 LEU HB3 H 1 0.867 0.004 . . . . . . B 27 LEU HB3 . 31285 1 285 . 2 . 2 6 6 LEU HG H 1 1.645 0.002 . 1 . . . . B 27 LEU HG . 31285 1 286 . 2 . 2 6 6 LEU HD11 H 1 0.898 0.002 . . . . . . B 27 LEU HD11 . 31285 1 287 . 2 . 2 6 6 LEU HD12 H 1 0.898 0.002 . . . . . . B 27 LEU HD12 . 31285 1 288 . 2 . 2 6 6 LEU HD13 H 1 0.898 0.002 . . . . . . B 27 LEU HD13 . 31285 1 289 . 2 . 2 6 6 LEU HD21 H 1 0.724 0.002 . . . . . . B 27 LEU HD21 . 31285 1 290 . 2 . 2 6 6 LEU HD22 H 1 0.724 0.002 . . . . . . B 27 LEU HD22 . 31285 1 291 . 2 . 2 6 6 LEU HD23 H 1 0.724 0.002 . . . . . . B 27 LEU HD23 . 31285 1 292 . 2 . 2 6 6 LEU CA C 13 54.575 0.000 . 1 . . . . B 27 LEU CA . 31285 1 293 . 2 . 2 6 6 LEU CB C 13 45.127 0.008 . 1 . . . . B 27 LEU CB . 31285 1 294 . 2 . 2 6 6 LEU CG C 13 25.638 0.000 . 1 . . . . B 27 LEU CG . 31285 1 295 . 2 . 2 6 6 LEU CD1 C 13 26.046 0.000 . . . . . . B 27 LEU CD1 . 31285 1 296 . 2 . 2 6 6 LEU CD2 C 13 23.554 0.000 . . . . . . B 27 LEU CD2 . 31285 1 297 . 2 . 2 6 6 LEU N N 15 127.276 0.000 . 1 . . . . B 27 LEU N . 31285 1 298 . 2 . 2 7 7 CYS H H 1 8.355 0.002 . 1 . . . . B 28 CYS H . 31285 1 299 . 2 . 2 7 7 CYS HA H 1 5.069 0.002 . 1 . . . . B 28 CYS HA . 31285 1 300 . 2 . 2 7 7 CYS HB2 H 1 2.941 0.002 . . . . . . B 28 CYS HB2 . 31285 1 301 . 2 . 2 7 7 CYS HB3 H 1 3.248 0.001 . . . . . . B 28 CYS HB3 . 31285 1 302 . 2 . 2 7 7 CYS CA C 13 53.512 0.000 . 1 . . . . B 28 CYS CA . 31285 1 303 . 2 . 2 7 7 CYS CB C 13 47.863 0.003 . 1 . . . . B 28 CYS CB . 31285 1 304 . 2 . 2 7 7 CYS N N 15 118.380 0.000 . 1 . . . . B 28 CYS N . 31285 1 305 . 2 . 2 8 8 GLY H H 1 9.553 0.002 . 1 . . . . B 29 GLY H . 31285 1 306 . 2 . 2 8 8 GLY HA2 H 1 4.020 0.002 . . . . . . B 29 GLY HA2 . 31285 1 307 . 2 . 2 8 8 GLY CA C 13 46.553 0.004 . 1 . . . . B 29 GLY CA . 31285 1 308 . 2 . 2 8 8 GLY N N 15 112.262 0.000 . 1 . . . . B 29 GLY N . 31285 1 309 . 2 . 2 9 9 SER H H 1 9.230 0.002 . 1 . . . . B 30 SER H . 31285 1 310 . 2 . 2 9 9 SER HA H 1 4.156 0.001 . 1 . . . . B 30 SER HA . 31285 1 311 . 2 . 2 9 9 SER HB2 H 1 3.917 0.003 . 2 . . . . B 30 SER HB2 . 31285 1 312 . 2 . 2 9 9 SER HB3 H 1 3.917 0.003 . 2 . . . . B 30 SER HB3 . 31285 1 313 . 2 . 2 9 9 SER CA C 13 60.861 0.000 . 1 . . . . B 30 SER CA . 31285 1 314 . 2 . 2 9 9 SER CB C 13 62.206 0.000 . 1 . . . . B 30 SER CB . 31285 1 315 . 2 . 2 9 9 SER N N 15 122.694 0.000 . 1 . . . . B 30 SER N . 31285 1 316 . 2 . 2 10 10 HIS H H 1 8.032 0.001 . 1 . . . . B 31 HIS H . 31285 1 317 . 2 . 2 10 10 HIS HA H 1 4.540 0.003 . 1 . . . . B 31 HIS HA . 31285 1 318 . 2 . 2 10 10 HIS HB2 H 1 3.335 0.002 . . . . . . B 31 HIS HB2 . 31285 1 319 . 2 . 2 10 10 HIS HB3 H 1 3.639 0.003 . . . . . . B 31 HIS HB3 . 31285 1 320 . 2 . 2 10 10 HIS HD2 H 1 7.500 0.004 . 1 . . . . B 31 HIS HD2 . 31285 1 321 . 2 . 2 10 10 HIS HE1 H 1 8.717 0.003 . 1 . . . . B 31 HIS HE1 . 31285 1 322 . 2 . 2 10 10 HIS CA C 13 57.384 0.000 . 1 . . . . B 31 HIS CA . 31285 1 323 . 2 . 2 10 10 HIS CB C 13 27.883 0.011 . 1 . . . . B 31 HIS CB . 31285 1 324 . 2 . 2 10 10 HIS CD2 C 13 119.966 0.000 . 1 . . . . B 31 HIS CD2 . 31285 1 325 . 2 . 2 10 10 HIS CE1 C 13 136.550 0.000 . 1 . . . . B 31 HIS CE1 . 31285 1 326 . 2 . 2 10 10 HIS N N 15 119.031 0.000 . 1 . . . . B 31 HIS N . 31285 1 327 . 2 . 2 11 11 LEU H H 1 7.034 0.001 . 1 . . . . B 32 LEU H . 31285 1 328 . 2 . 2 11 11 LEU HA H 1 4.017 0.003 . 1 . . . . B 32 LEU HA . 31285 1 329 . 2 . 2 11 11 LEU HB2 H 1 1.204 0.004 . . . . . . B 32 LEU HB2 . 31285 1 330 . 2 . 2 11 11 LEU HB3 H 1 1.958 0.004 . . . . . . B 32 LEU HB3 . 31285 1 331 . 2 . 2 11 11 LEU HG H 1 1.322 0.004 . 1 . . . . B 32 LEU HG . 31285 1 332 . 2 . 2 11 11 LEU HD11 H 1 0.753 0.003 . . . . . . B 32 LEU HD11 . 31285 1 333 . 2 . 2 11 11 LEU HD12 H 1 0.753 0.003 . . . . . . B 32 LEU HD12 . 31285 1 334 . 2 . 2 11 11 LEU HD13 H 1 0.753 0.003 . . . . . . B 32 LEU HD13 . 31285 1 335 . 2 . 2 11 11 LEU HD21 H 1 0.803 0.007 . . . . . . B 32 LEU HD21 . 31285 1 336 . 2 . 2 11 11 LEU HD22 H 1 0.803 0.007 . . . . . . B 32 LEU HD22 . 31285 1 337 . 2 . 2 11 11 LEU HD23 H 1 0.803 0.007 . . . . . . B 32 LEU HD23 . 31285 1 338 . 2 . 2 11 11 LEU CA C 13 57.610 0.000 . 1 . . . . B 32 LEU CA . 31285 1 339 . 2 . 2 11 11 LEU CB C 13 40.103 0.007 . 1 . . . . B 32 LEU CB . 31285 1 340 . 2 . 2 11 11 LEU CG C 13 27.127 0.000 . 1 . . . . B 32 LEU CG . 31285 1 341 . 2 . 2 11 11 LEU CD1 C 13 22.100 0.000 . . . . . . B 32 LEU CD1 . 31285 1 342 . 2 . 2 11 11 LEU CD2 C 13 25.045 0.000 . . . . . . B 32 LEU CD2 . 31285 1 343 . 2 . 2 11 11 LEU N N 15 121.857 0.000 . 1 . . . . B 32 LEU N . 31285 1 344 . 2 . 2 12 12 VAL H H 1 7.160 0.002 . 1 . . . . B 33 VAL H . 31285 1 345 . 2 . 2 12 12 VAL HA H 1 3.341 0.002 . 1 . . . . B 33 VAL HA . 31285 1 346 . 2 . 2 12 12 VAL HB H 1 2.065 0.003 . 1 . . . . B 33 VAL HB . 31285 1 347 . 2 . 2 12 12 VAL HG11 H 1 0.975 0.003 . . . . . . B 33 VAL HG11 . 31285 1 348 . 2 . 2 12 12 VAL HG12 H 1 0.975 0.003 . . . . . . B 33 VAL HG12 . 31285 1 349 . 2 . 2 12 12 VAL HG13 H 1 0.975 0.003 . . . . . . B 33 VAL HG13 . 31285 1 350 . 2 . 2 12 12 VAL HG21 H 1 0.992 0.002 . . . . . . B 33 VAL HG21 . 31285 1 351 . 2 . 2 12 12 VAL HG22 H 1 0.992 0.002 . . . . . . B 33 VAL HG22 . 31285 1 352 . 2 . 2 12 12 VAL HG23 H 1 0.992 0.002 . . . . . . B 33 VAL HG23 . 31285 1 353 . 2 . 2 12 12 VAL CA C 13 66.576 0.000 . 1 . . . . B 33 VAL CA . 31285 1 354 . 2 . 2 12 12 VAL CB C 13 31.710 0.000 . 1 . . . . B 33 VAL CB . 31285 1 355 . 2 . 2 12 12 VAL CG1 C 13 21.312 0.000 . . . . . . B 33 VAL CG1 . 31285 1 356 . 2 . 2 12 12 VAL CG2 C 13 22.544 0.000 . . . . . . B 33 VAL CG2 . 31285 1 357 . 2 . 2 12 12 VAL N N 15 117.025 0.000 . 1 . . . . B 33 VAL N . 31285 1 358 . 2 . 2 13 13 GLU H H 1 7.963 0.002 . 1 . . . . B 34 GLU H . 31285 1 359 . 2 . 2 13 13 GLU HA H 1 4.145 0.002 . 1 . . . . B 34 GLU HA . 31285 1 360 . 2 . 2 13 13 GLU HB2 H 1 2.201 0.004 . . . . . . B 34 GLU HB2 . 31285 1 361 . 2 . 2 13 13 GLU HG2 H 1 2.590 0.003 . 2 . . . . B 34 GLU HG2 . 31285 1 362 . 2 . 2 13 13 GLU HG3 H 1 2.590 0.003 . 2 . . . . B 34 GLU HG3 . 31285 1 363 . 2 . 2 13 13 GLU CA C 13 58.546 0.000 . 1 . . . . B 34 GLU CA . 31285 1 364 . 2 . 2 13 13 GLU CB C 13 27.678 0.002 . 1 . . . . B 34 GLU CB . 31285 1 365 . 2 . 2 13 13 GLU CG C 13 32.629 0.000 . 1 . . . . B 34 GLU CG . 31285 1 366 . 2 . 2 13 13 GLU N N 15 116.699 0.000 . 1 . . . . B 34 GLU N . 31285 1 367 . 2 . 2 14 14 ALA H H 1 7.759 0.004 . 1 . . . . B 35 ALA H . 31285 1 368 . 2 . 2 14 14 ALA HA H 1 4.131 0.004 . 1 . . . . B 35 ALA HA . 31285 1 369 . 2 . 2 14 14 ALA HB1 H 1 1.510 0.002 . 1 . . . . B 35 ALA HB1 . 31285 1 370 . 2 . 2 14 14 ALA HB2 H 1 1.510 0.002 . 1 . . . . B 35 ALA HB2 . 31285 1 371 . 2 . 2 14 14 ALA HB3 H 1 1.510 0.002 . 1 . . . . B 35 ALA HB3 . 31285 1 372 . 2 . 2 14 14 ALA CA C 13 55.237 0.000 . 1 . . . . B 35 ALA CA . 31285 1 373 . 2 . 2 14 14 ALA CB C 13 19.007 0.000 . 1 . . . . B 35 ALA CB . 31285 1 374 . 2 . 2 14 14 ALA N N 15 121.117 0.000 . 1 . . . . B 35 ALA N . 31285 1 375 . 2 . 2 15 15 LEU H H 1 8.029 0.002 . 1 . . . . B 36 LEU H . 31285 1 376 . 2 . 2 15 15 LEU HA H 1 3.878 0.002 . 1 . . . . B 36 LEU HA . 31285 1 377 . 2 . 2 15 15 LEU HB2 H 1 1.327 0.003 . . . . . . B 36 LEU HB2 . 31285 1 378 . 2 . 2 15 15 LEU HB3 H 1 0.865 0.003 . . . . . . B 36 LEU HB3 . 31285 1 379 . 2 . 2 15 15 LEU HG H 1 1.454 0.004 . 1 . . . . B 36 LEU HG . 31285 1 380 . 2 . 2 15 15 LEU HD11 H 1 0.491 0.003 . . . . . . B 36 LEU HD11 . 31285 1 381 . 2 . 2 15 15 LEU HD12 H 1 0.491 0.003 . . . . . . B 36 LEU HD12 . 31285 1 382 . 2 . 2 15 15 LEU HD13 H 1 0.491 0.003 . . . . . . B 36 LEU HD13 . 31285 1 383 . 2 . 2 15 15 LEU HD21 H 1 0.679 0.002 . . . . . . B 36 LEU HD21 . 31285 1 384 . 2 . 2 15 15 LEU HD22 H 1 0.679 0.002 . . . . . . B 36 LEU HD22 . 31285 1 385 . 2 . 2 15 15 LEU HD23 H 1 0.679 0.002 . . . . . . B 36 LEU HD23 . 31285 1 386 . 2 . 2 15 15 LEU CA C 13 57.859 0.000 . 1 . . . . B 36 LEU CA . 31285 1 387 . 2 . 2 15 15 LEU CB C 13 41.020 0.009 . 1 . . . . B 36 LEU CB . 31285 1 388 . 2 . 2 15 15 LEU CG C 13 26.902 0.000 . 1 . . . . B 36 LEU CG . 31285 1 389 . 2 . 2 15 15 LEU CD1 C 13 25.599 0.000 . . . . . . B 36 LEU CD1 . 31285 1 390 . 2 . 2 15 15 LEU CD2 C 13 24.081 0.000 . . . . . . B 36 LEU CD2 . 31285 1 391 . 2 . 2 15 15 LEU N N 15 117.889 0.000 . 1 . . . . B 36 LEU N . 31285 1 392 . 2 . 2 16 16 TYR H H 1 8.168 0.001 . 1 . . . . B 37 TYR H . 31285 1 393 . 2 . 2 16 16 TYR HA H 1 4.263 0.002 . 1 . . . . B 37 TYR HA . 31285 1 394 . 2 . 2 16 16 TYR HB2 H 1 3.161 0.002 . 2 . . . . B 37 TYR HB2 . 31285 1 395 . 2 . 2 16 16 TYR HB3 H 1 3.161 0.002 . 2 . . . . B 37 TYR HB3 . 31285 1 396 . 2 . 2 16 16 TYR HD1 H 1 7.169 0.003 . . . . . . B 37 TYR HD1 . 31285 1 397 . 2 . 2 16 16 TYR HD2 H 1 7.168 0.003 . . . . . . B 37 TYR HD2 . 31285 1 398 . 2 . 2 16 16 TYR HE1 H 1 6.810 0.002 . . . . . . B 37 TYR HE1 . 31285 1 399 . 2 . 2 16 16 TYR HE2 H 1 6.811 0.003 . . . . . . B 37 TYR HE2 . 31285 1 400 . 2 . 2 16 16 TYR CA C 13 61.324 0.000 . 1 . . . . B 37 TYR CA . 31285 1 401 . 2 . 2 16 16 TYR CB C 13 37.862 0.000 . 1 . . . . B 37 TYR CB . 31285 1 402 . 2 . 2 16 16 TYR CD1 C 13 132.909 0.000 . . . . . . B 37 TYR CD1 . 31285 1 403 . 2 . 2 16 16 TYR CD2 C 13 132.909 0.000 . . . . . . B 37 TYR CD2 . 31285 1 404 . 2 . 2 16 16 TYR CE1 C 13 118.080 0.000 . . . . . . B 37 TYR CE1 . 31285 1 405 . 2 . 2 16 16 TYR CE2 C 13 118.080 0.000 . . . . . . B 37 TYR CE2 . 31285 1 406 . 2 . 2 16 16 TYR N N 15 118.958 0.000 . 1 . . . . B 37 TYR N . 31285 1 407 . 2 . 2 17 17 LEU H H 1 7.965 0.002 . 1 . . . . B 38 LEU H . 31285 1 408 . 2 . 2 17 17 LEU HA H 1 4.086 0.002 . 1 . . . . B 38 LEU HA . 31285 1 409 . 2 . 2 17 17 LEU HB2 H 1 1.708 0.003 . . . . . . B 38 LEU HB2 . 31285 1 410 . 2 . 2 17 17 LEU HB3 H 1 1.938 0.004 . . . . . . B 38 LEU HB3 . 31285 1 411 . 2 . 2 17 17 LEU HG H 1 1.854 0.002 . 1 . . . . B 38 LEU HG . 31285 1 412 . 2 . 2 17 17 LEU HD11 H 1 0.969 0.002 . . . . . . B 38 LEU HD11 . 31285 1 413 . 2 . 2 17 17 LEU HD12 H 1 0.969 0.002 . . . . . . B 38 LEU HD12 . 31285 1 414 . 2 . 2 17 17 LEU HD13 H 1 0.969 0.002 . . . . . . B 38 LEU HD13 . 31285 1 415 . 2 . 2 17 17 LEU HD21 H 1 0.947 0.002 . . . . . . B 38 LEU HD21 . 31285 1 416 . 2 . 2 17 17 LEU HD22 H 1 0.947 0.002 . . . . . . B 38 LEU HD22 . 31285 1 417 . 2 . 2 17 17 LEU HD23 H 1 0.947 0.002 . . . . . . B 38 LEU HD23 . 31285 1 418 . 2 . 2 17 17 LEU CA C 13 57.580 0.000 . 1 . . . . B 38 LEU CA . 31285 1 419 . 2 . 2 17 17 LEU CB C 13 42.264 0.018 . 1 . . . . B 38 LEU CB . 31285 1 420 . 2 . 2 17 17 LEU CG C 13 26.981 0.000 . 1 . . . . B 38 LEU CG . 31285 1 421 . 2 . 2 17 17 LEU CD1 C 13 24.755 0.000 . . . . . . B 38 LEU CD1 . 31285 1 422 . 2 . 2 17 17 LEU CD2 C 13 23.469 0.000 . . . . . . B 38 LEU CD2 . 31285 1 423 . 2 . 2 17 17 LEU N N 15 119.127 0.000 . 1 . . . . B 38 LEU N . 31285 1 424 . 2 . 2 18 18 VAL H H 1 8.538 0.002 . 1 . . . . B 39 VAL H . 31285 1 425 . 2 . 2 18 18 VAL HA H 1 3.924 0.002 . 1 . . . . B 39 VAL HA . 31285 1 426 . 2 . 2 18 18 VAL HB H 1 2.144 0.001 . 1 . . . . B 39 VAL HB . 31285 1 427 . 2 . 2 18 18 VAL HG11 H 1 0.917 0.002 . . . . . . B 39 VAL HG11 . 31285 1 428 . 2 . 2 18 18 VAL HG12 H 1 0.917 0.002 . . . . . . B 39 VAL HG12 . 31285 1 429 . 2 . 2 18 18 VAL HG13 H 1 0.917 0.002 . . . . . . B 39 VAL HG13 . 31285 1 430 . 2 . 2 18 18 VAL HG21 H 1 1.048 0.002 . . . . . . B 39 VAL HG21 . 31285 1 431 . 2 . 2 18 18 VAL HG22 H 1 1.048 0.002 . . . . . . B 39 VAL HG22 . 31285 1 432 . 2 . 2 18 18 VAL HG23 H 1 1.048 0.002 . . . . . . B 39 VAL HG23 . 31285 1 433 . 2 . 2 18 18 VAL CA C 13 65.044 0.000 . 1 . . . . B 39 VAL CA . 31285 1 434 . 2 . 2 18 18 VAL CB C 13 32.235 0.000 . 1 . . . . B 39 VAL CB . 31285 1 435 . 2 . 2 18 18 VAL CG1 C 13 21.307 0.000 . . . . . . B 39 VAL CG1 . 31285 1 436 . 2 . 2 18 18 VAL CG2 C 13 22.347 0.000 . . . . . . B 39 VAL CG2 . 31285 1 437 . 2 . 2 18 18 VAL N N 15 116.503 0.000 . 1 . . . . B 39 VAL N . 31285 1 438 . 2 . 2 19 19 CYS H H 1 8.736 0.002 . 1 . . . . B 40 CYS H . 31285 1 439 . 2 . 2 19 19 CYS HA H 1 4.787 0.003 . 1 . . . . B 40 CYS HA . 31285 1 440 . 2 . 2 19 19 CYS HB2 H 1 2.931 0.002 . . . . . . B 40 CYS HB2 . 31285 1 441 . 2 . 2 19 19 CYS HB3 H 1 3.334 0.004 . . . . . . B 40 CYS HB3 . 31285 1 442 . 2 . 2 19 19 CYS CA C 13 54.306 0.000 . 1 . . . . B 40 CYS CA . 31285 1 443 . 2 . 2 19 19 CYS CB C 13 36.174 0.012 . 1 . . . . B 40 CYS CB . 31285 1 444 . 2 . 2 19 19 CYS N N 15 116.390 0.000 . 1 . . . . B 40 CYS N . 31285 1 445 . 2 . 2 20 20 GLY H H 1 7.750 0.002 . 1 . . . . B 41 GLY H . 31285 1 446 . 2 . 2 20 20 GLY HA2 H 1 3.959 0.003 . . . . . . B 41 GLY HA2 . 31285 1 447 . 2 . 2 20 20 GLY CA C 13 46.481 0.010 . 1 . . . . B 41 GLY CA . 31285 1 448 . 2 . 2 20 20 GLY N N 15 108.283 0.000 . 1 . . . . B 41 GLY N . 31285 1 449 . 2 . 2 21 21 GLU H H 1 8.590 0.001 . 1 . . . . B 42 GLU H . 31285 1 450 . 2 . 2 21 21 GLU HA H 1 4.260 0.002 . 1 . . . . B 42 GLU HA . 31285 1 451 . 2 . 2 21 21 GLU HB2 H 1 2.237 0.002 . . . . . . B 42 GLU HB2 . 31285 1 452 . 2 . 2 21 21 GLU HG2 H 1 2.566 0.003 . 2 . . . . B 42 GLU HG2 . 31285 1 453 . 2 . 2 21 21 GLU HG3 H 1 2.566 0.003 . 2 . . . . B 42 GLU HG3 . 31285 1 454 . 2 . 2 21 21 GLU CA C 13 57.399 0.000 . 1 . . . . B 42 GLU CA . 31285 1 455 . 2 . 2 21 21 GLU CB C 13 27.800 0.005 . 1 . . . . B 42 GLU CB . 31285 1 456 . 2 . 2 21 21 GLU CG C 13 32.755 0.000 . 1 . . . . B 42 GLU CG . 31285 1 457 . 2 . 2 21 21 GLU N N 15 122.159 0.000 . 1 . . . . B 42 GLU N . 31285 1 458 . 2 . 2 22 22 ARG H H 1 8.000 0.002 . 1 . . . . B 43 ARG H . 31285 1 459 . 2 . 2 22 22 ARG HA H 1 4.198 0.002 . 1 . . . . B 43 ARG HA . 31285 1 460 . 2 . 2 22 22 ARG HB2 H 1 1.971 0.003 . 2 . . . . B 43 ARG HB2 . 31285 1 461 . 2 . 2 22 22 ARG HB3 H 1 1.971 0.003 . 2 . . . . B 43 ARG HB3 . 31285 1 462 . 2 . 2 22 22 ARG HG2 H 1 1.748 0.002 . . . . . . B 43 ARG HG2 . 31285 1 463 . 2 . 2 22 22 ARG HG3 H 1 1.825 0.003 . . . . . . B 43 ARG HG3 . 31285 1 464 . 2 . 2 22 22 ARG HD2 H 1 3.275 0.002 . 2 . . . . B 43 ARG HD2 . 31285 1 465 . 2 . 2 22 22 ARG HD3 H 1 3.275 0.002 . 2 . . . . B 43 ARG HD3 . 31285 1 466 . 2 . 2 22 22 ARG HE H 1 7.172 0.002 . 1 . . . . B 43 ARG HE . 31285 1 467 . 2 . 2 22 22 ARG CA C 13 57.285 0.000 . 1 . . . . B 43 ARG CA . 31285 1 468 . 2 . 2 22 22 ARG CB C 13 30.758 0.000 . 1 . . . . B 43 ARG CB . 31285 1 469 . 2 . 2 22 22 ARG CG C 13 27.220 0.003 . 1 . . . . B 43 ARG CG . 31285 1 470 . 2 . 2 22 22 ARG CD C 13 43.630 0.000 . 1 . . . . B 43 ARG CD . 31285 1 471 . 2 . 2 22 22 ARG N N 15 118.058 0.000 . 1 . . . . B 43 ARG N . 31285 1 472 . 2 . 2 22 22 ARG NE N 15 84.294 0.000 . 1 . . . . B 43 ARG NE . 31285 1 473 . 2 . 2 23 23 GLY H H 1 7.729 0.002 . 1 . . . . B 44 GLY H . 31285 1 474 . 2 . 2 23 23 GLY HA2 H 1 3.989 0.004 . . . . . . B 44 GLY HA2 . 31285 1 475 . 2 . 2 23 23 GLY CA C 13 44.612 0.006 . 1 . . . . B 44 GLY CA . 31285 1 476 . 2 . 2 23 23 GLY N N 15 105.021 0.000 . 1 . . . . B 44 GLY N . 31285 1 477 . 2 . 2 24 24 PHE H H 1 7.711 0.002 . 1 . . . . B 45 PHE H . 31285 1 478 . 2 . 2 24 24 PHE HA H 1 4.991 0.004 . 1 . . . . B 45 PHE HA . 31285 1 479 . 2 . 2 24 24 PHE HB2 H 1 2.896 0.003 . . . . . . B 45 PHE HB2 . 31285 1 480 . 2 . 2 24 24 PHE HB3 H 1 3.166 0.003 . . . . . . B 45 PHE HB3 . 31285 1 481 . 2 . 2 24 24 PHE HD1 H 1 6.890 0.007 . . . . . . B 45 PHE HD1 . 31285 1 482 . 2 . 2 24 24 PHE HD2 H 1 6.891 0.004 . . . . . . B 45 PHE HD2 . 31285 1 483 . 2 . 2 24 24 PHE HE1 H 1 7.078 0.003 . . . . . . B 45 PHE HE1 . 31285 1 484 . 2 . 2 24 24 PHE HE2 H 1 7.079 0.006 . . . . . . B 45 PHE HE2 . 31285 1 485 . 2 . 2 24 24 PHE HZ H 1 7.111 0.009 . 1 . . . . B 45 PHE HZ . 31285 1 486 . 2 . 2 24 24 PHE CA C 13 56.853 0.000 . 1 . . . . B 45 PHE CA . 31285 1 487 . 2 . 2 24 24 PHE CB C 13 40.624 0.001 . 1 . . . . B 45 PHE CB . 31285 1 488 . 2 . 2 24 24 PHE CD1 C 13 132.262 0.000 . . . . . . B 45 PHE CD1 . 31285 1 489 . 2 . 2 24 24 PHE CD2 C 13 132.262 0.000 . . . . . . B 45 PHE CD2 . 31285 1 490 . 2 . 2 24 24 PHE CE1 C 13 130.966 0.000 . . . . . . B 45 PHE CE1 . 31285 1 491 . 2 . 2 24 24 PHE CE2 C 13 130.966 0.000 . . . . . . B 45 PHE CE2 . 31285 1 492 . 2 . 2 24 24 PHE CZ C 13 129.817 0.000 . 1 . . . . B 45 PHE CZ . 31285 1 493 . 2 . 2 24 24 PHE N N 15 116.165 0.000 . 1 . . . . B 45 PHE N . 31285 1 494 . 2 . 2 25 25 PHE H H 1 8.371 0.002 . 1 . . . . B 46 PHE H . 31285 1 495 . 2 . 2 25 25 PHE HA H 1 4.667 0.003 . 1 . . . . B 46 PHE HA . 31285 1 496 . 2 . 2 25 25 PHE HB2 H 1 3.037 0.004 . . . . . . B 46 PHE HB2 . 31285 1 497 . 2 . 2 25 25 PHE HB3 H 1 3.193 0.002 . . . . . . B 46 PHE HB3 . 31285 1 498 . 2 . 2 25 25 PHE HD1 H 1 7.216 0.002 . . . . . . B 46 PHE HD1 . 31285 1 499 . 2 . 2 25 25 PHE HD2 H 1 7.216 0.001 . . . . . . B 46 PHE HD2 . 31285 1 500 . 2 . 2 25 25 PHE HE1 H 1 7.305 0.001 . . . . . . B 46 PHE HE1 . 31285 1 501 . 2 . 2 25 25 PHE HE2 H 1 7.305 0.000 . . . . . . B 46 PHE HE2 . 31285 1 502 . 2 . 2 25 25 PHE HZ H 1 7.264 0.001 . 1 . . . . B 46 PHE HZ . 31285 1 503 . 2 . 2 25 25 PHE CA C 13 56.849 0.000 . 1 . . . . B 46 PHE CA . 31285 1 504 . 2 . 2 25 25 PHE CB C 13 40.105 0.003 . 1 . . . . B 46 PHE CB . 31285 1 505 . 2 . 2 25 25 PHE CD1 C 13 131.925 0.000 . . . . . . B 46 PHE CD1 . 31285 1 506 . 2 . 2 25 25 PHE CD2 C 13 131.925 0.000 . . . . . . B 46 PHE CD2 . 31285 1 507 . 2 . 2 25 25 PHE CE1 C 13 131.228 0.000 . . . . . . B 46 PHE CE1 . 31285 1 508 . 2 . 2 25 25 PHE CE2 C 13 131.228 0.000 . . . . . . B 46 PHE CE2 . 31285 1 509 . 2 . 2 25 25 PHE CZ C 13 129.675 0.000 . 1 . . . . B 46 PHE CZ . 31285 1 510 . 2 . 2 25 25 PHE N N 15 119.224 0.000 . 1 . . . . B 46 PHE N . 31285 1 511 . 2 . 2 26 26 TYR H H 1 8.123 0.002 . 1 . . . . B 47 TYR H . 31285 1 512 . 2 . 2 26 26 TYR HA H 1 4.662 0.005 . 1 . . . . B 47 TYR HA . 31285 1 513 . 2 . 2 26 26 TYR HB2 H 1 3.002 0.003 . 2 . . . . B 47 TYR HB2 . 31285 1 514 . 2 . 2 26 26 TYR HB3 H 1 3.002 0.003 . 2 . . . . B 47 TYR HB3 . 31285 1 515 . 2 . 2 26 26 TYR HD1 H 1 7.064 0.003 . . . . . . B 47 TYR HD1 . 31285 1 516 . 2 . 2 26 26 TYR HD2 H 1 7.063 0.003 . . . . . . B 47 TYR HD2 . 31285 1 517 . 2 . 2 26 26 TYR HE1 H 1 6.767 0.004 . . . . . . B 47 TYR HE1 . 31285 1 518 . 2 . 2 26 26 TYR HE2 H 1 6.767 0.002 . . . . . . B 47 TYR HE2 . 31285 1 519 . 2 . 2 26 26 TYR CA C 13 58.001 0.000 . 1 . . . . B 47 TYR CA . 31285 1 520 . 2 . 2 26 26 TYR CB C 13 39.063 0.000 . 1 . . . . B 47 TYR CB . 31285 1 521 . 2 . 2 26 26 TYR CD1 C 13 132.816 0.037 . . . . . . B 47 TYR CD1 . 31285 1 522 . 2 . 2 26 26 TYR CD2 C 13 132.849 0.000 . . . . . . B 47 TYR CD2 . 31285 1 523 . 2 . 2 26 26 TYR CE1 C 13 117.979 0.000 . . . . . . B 47 TYR CE1 . 31285 1 524 . 2 . 2 26 26 TYR CE2 C 13 117.979 0.000 . . . . . . B 47 TYR CE2 . 31285 1 525 . 2 . 2 26 26 TYR N N 15 120.017 0.000 . 1 . . . . B 47 TYR N . 31285 1 526 . 2 . 2 27 27 THR H H 1 7.877 0.001 . 1 . . . . B 48 THR H . 31285 1 527 . 2 . 2 27 27 THR HA H 1 4.651 0.004 . 1 . . . . B 48 THR HA . 31285 1 528 . 2 . 2 27 27 THR HB H 1 4.126 0.002 . 1 . . . . B 48 THR HB . 31285 1 529 . 2 . 2 27 27 THR HG21 H 1 1.230 0.002 . 1 . . . . B 48 THR HG21 . 31285 1 530 . 2 . 2 27 27 THR HG22 H 1 1.230 0.002 . 1 . . . . B 48 THR HG22 . 31285 1 531 . 2 . 2 27 27 THR HG23 H 1 1.230 0.002 . 1 . . . . B 48 THR HG23 . 31285 1 532 . 2 . 2 27 27 THR CA C 13 58.856 0.000 . 1 . . . . B 48 THR CA . 31285 1 533 . 2 . 2 27 27 THR CB C 13 69.948 0.000 . 1 . . . . B 48 THR CB . 31285 1 534 . 2 . 2 27 27 THR CG2 C 13 21.216 0.000 . 1 . . . . B 48 THR CG2 . 31285 1 535 . 2 . 2 27 27 THR N N 15 117.908 0.000 . 1 . . . . B 48 THR N . 31285 1 536 . 2 . 2 28 28 PRO HA H 1 4.309 0.002 . 1 . . . . B 49 PRO HA . 31285 1 537 . 2 . 2 28 28 PRO HB2 H 1 1.913 0.005 . . . . . . B 49 PRO HB2 . 31285 1 538 . 2 . 2 28 28 PRO HB3 H 1 2.210 0.003 . . . . . . B 49 PRO HB3 . 31285 1 539 . 2 . 2 28 28 PRO HG2 H 1 1.918 0.004 . . . . . . B 49 PRO HG2 . 31285 1 540 . 2 . 2 28 28 PRO HG3 H 1 2.011 0.002 . . . . . . B 49 PRO HG3 . 31285 1 541 . 2 . 2 28 28 PRO HD2 H 1 3.686 0.004 . 2 . . . . B 49 PRO HD2 . 31285 1 542 . 2 . 2 28 28 PRO HD3 H 1 3.686 0.004 . 2 . . . . B 49 PRO HD3 . 31285 1 543 . 2 . 2 28 28 PRO CA C 13 63.009 0.000 . 1 . . . . B 49 PRO CA . 31285 1 544 . 2 . 2 28 28 PRO CB C 13 32.069 0.006 . 1 . . . . B 49 PRO CB . 31285 1 545 . 2 . 2 28 28 PRO CG C 13 27.235 0.013 . 1 . . . . B 49 PRO CG . 31285 1 546 . 2 . 2 28 28 PRO CD C 13 50.868 0.000 . 1 . . . . B 49 PRO CD . 31285 1 547 . 2 . 2 29 29 LYS H H 1 8.347 0.002 . 1 . . . . B 50 LYS H . 31285 1 548 . 2 . 2 29 29 LYS HA H 1 4.318 0.002 . 1 . . . . B 50 LYS HA . 31285 1 549 . 2 . 2 29 29 LYS HB2 H 1 1.768 0.004 . . . . . . B 50 LYS HB2 . 31285 1 550 . 2 . 2 29 29 LYS HB3 H 1 1.854 0.004 . . . . . . B 50 LYS HB3 . 31285 1 551 . 2 . 2 29 29 LYS HG2 H 1 1.429 0.004 . . . . . . B 50 LYS HG2 . 31285 1 552 . 2 . 2 29 29 LYS HG3 H 1 1.475 0.005 . . . . . . B 50 LYS HG3 . 31285 1 553 . 2 . 2 29 29 LYS HD2 H 1 1.684 0.002 . 2 . . . . B 50 LYS HD2 . 31285 1 554 . 2 . 2 29 29 LYS HD3 H 1 1.684 0.002 . 2 . . . . B 50 LYS HD3 . 31285 1 555 . 2 . 2 29 29 LYS HE2 H 1 2.979 0.004 . 2 . . . . B 50 LYS HE2 . 31285 1 556 . 2 . 2 29 29 LYS HE3 H 1 2.979 0.004 . 2 . . . . B 50 LYS HE3 . 31285 1 557 . 2 . 2 29 29 LYS CA C 13 56.301 0.000 . 1 . . . . B 50 LYS CA . 31285 1 558 . 2 . 2 29 29 LYS CB C 13 32.877 0.008 . 1 . . . . B 50 LYS CB . 31285 1 559 . 2 . 2 29 29 LYS CG C 13 24.765 0.001 . 1 . . . . B 50 LYS CG . 31285 1 560 . 2 . 2 29 29 LYS CD C 13 28.874 0.000 . 1 . . . . B 50 LYS CD . 31285 1 561 . 2 . 2 29 29 LYS CE C 13 41.837 0.000 . 1 . . . . B 50 LYS CE . 31285 1 562 . 2 . 2 29 29 LYS N N 15 120.934 0.000 . 1 . . . . B 50 LYS N . 31285 1 563 . 2 . 2 30 30 THR H H 1 8.061 0.002 . 1 . . . . B 51 THR H . 31285 1 564 . 2 . 2 30 30 THR HA H 1 4.326 0.002 . 1 . . . . B 51 THR HA . 31285 1 565 . 2 . 2 30 30 THR HB H 1 4.196 0.002 . 1 . . . . B 51 THR HB . 31285 1 566 . 2 . 2 30 30 THR HG21 H 1 1.211 0.002 . 1 . . . . B 51 THR HG21 . 31285 1 567 . 2 . 2 30 30 THR HG22 H 1 1.211 0.002 . 1 . . . . B 51 THR HG22 . 31285 1 568 . 2 . 2 30 30 THR HG23 H 1 1.211 0.002 . 1 . . . . B 51 THR HG23 . 31285 1 569 . 2 . 2 30 30 THR CA C 13 61.625 0.000 . 1 . . . . B 51 THR CA . 31285 1 570 . 2 . 2 30 30 THR CB C 13 69.826 0.000 . 1 . . . . B 51 THR CB . 31285 1 571 . 2 . 2 30 30 THR CG2 C 13 21.461 0.000 . 1 . . . . B 51 THR CG2 . 31285 1 572 . 2 . 2 30 30 THR N N 15 114.788 0.000 . 1 . . . . B 51 THR N . 31285 1 573 . 2 . 2 31 31 ARG H H 1 8.337 0.003 . 1 . . . . B 52 ARG H . 31285 1 574 . 2 . 2 31 31 ARG HA H 1 4.399 0.003 . 1 . . . . B 52 ARG HA . 31285 1 575 . 2 . 2 31 31 ARG HB2 H 1 1.783 0.001 . . . . . . B 52 ARG HB2 . 31285 1 576 . 2 . 2 31 31 ARG HB3 H 1 1.902 0.002 . . . . . . B 52 ARG HB3 . 31285 1 577 . 2 . 2 31 31 ARG HG2 H 1 1.770 0.003 . . . . . . B 52 ARG HG2 . 31285 1 578 . 2 . 2 31 31 ARG HG3 H 1 1.663 0.003 . . . . . . B 52 ARG HG3 . 31285 1 579 . 2 . 2 31 31 ARG HD2 H 1 3.208 0.003 . 2 . . . . B 52 ARG HD2 . 31285 1 580 . 2 . 2 31 31 ARG HD3 H 1 3.208 0.003 . 2 . . . . B 52 ARG HD3 . 31285 1 581 . 2 . 2 31 31 ARG HE H 1 7.188 0.000 . 1 . . . . B 52 ARG HE . 31285 1 582 . 2 . 2 31 31 ARG CA C 13 55.796 0.000 . 1 . . . . B 52 ARG CA . 31285 1 583 . 2 . 2 31 31 ARG CB C 13 30.901 0.002 . 1 . . . . B 52 ARG CB . 31285 1 584 . 2 . 2 31 31 ARG CG C 13 26.945 0.000 . 1 . . . . B 52 ARG CG . 31285 1 585 . 2 . 2 31 31 ARG CD C 13 43.089 0.000 . 1 . . . . B 52 ARG CD . 31285 1 586 . 2 . 2 31 31 ARG N N 15 123.510 0.000 . 1 . . . . B 52 ARG N . 31285 1 587 . 2 . 2 31 31 ARG NE N 15 84.402 0.000 . 1 . . . . B 52 ARG NE . 31285 1 588 . 2 . 2 32 32 ARG H H 1 8.369 0.002 . 1 . . . . B 53 ARG H . 31285 1 589 . 2 . 2 32 32 ARG HA H 1 4.371 0.001 . 1 . . . . B 53 ARG HA . 31285 1 590 . 2 . 2 32 32 ARG HB2 H 1 1.778 0.003 . . . . . . B 53 ARG HB2 . 31285 1 591 . 2 . 2 32 32 ARG HB3 H 1 1.941 0.001 . . . . . . B 53 ARG HB3 . 31285 1 592 . 2 . 2 32 32 ARG HG2 H 1 1.775 0.001 . . . . . . B 53 ARG HG2 . 31285 1 593 . 2 . 2 32 32 ARG HG3 H 1 1.650 0.003 . . . . . . B 53 ARG HG3 . 31285 1 594 . 2 . 2 32 32 ARG HD2 H 1 3.206 0.002 . 2 . . . . B 53 ARG HD2 . 31285 1 595 . 2 . 2 32 32 ARG HD3 H 1 3.206 0.002 . 2 . . . . B 53 ARG HD3 . 31285 1 596 . 2 . 2 32 32 ARG HE H 1 7.203 0.003 . 1 . . . . B 53 ARG HE . 31285 1 597 . 2 . 2 32 32 ARG CA C 13 55.456 0.000 . 1 . . . . B 53 ARG CA . 31285 1 598 . 2 . 2 32 32 ARG CB C 13 30.750 0.001 . 1 . . . . B 53 ARG CB . 31285 1 599 . 2 . 2 32 32 ARG CG C 13 27.101 0.000 . 1 . . . . B 53 ARG CG . 31285 1 600 . 2 . 2 32 32 ARG CD C 13 43.283 0.000 . 1 . . . . B 53 ARG CD . 31285 1 601 . 2 . 2 32 32 ARG N N 15 124.240 0.000 . 1 . . . . B 53 ARG N . 31285 1 602 . 2 . 2 32 32 ARG NE N 15 84.410 0.000 . 1 . . . . B 53 ARG NE . 31285 1 stop_ save_