data_25865 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25865 _Entry.Title ; Solution Structure of the rNedd4 WW2 Domain-Cx43CT Peptide Complex by NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-27 _Entry.Accession_date 2015-10-27 _Entry.Last_release_date 2016-02-22 _Entry.Original_release_date 2016-02-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Gaelle Spagnol . . . . 25865 2 Fabien Kieken . . . . 25865 3 Paul Sorgen . L. . . 25865 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25865 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Cx43CT . 25865 phosphorylation . 25865 'rNedd4 WW2' . 25865 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25865 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 119 25865 '15N chemical shifts' 35 25865 '1H chemical shifts' 266 25865 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 . . 2016-07-08 2015-10-27 update BMRB 'update entry citation' 25865 1 . . 2016-02-22 2015-10-27 original author 'original release' 25865 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25864 'rNedd4 WW1' 25865 BMRB 25866 'rNedd4 WW2 Domain' 25865 BMRB 26698 'rNedd4 WW3 Domain' 25865 PDB 2N8T 'BMRB Entry Tracking System' 25865 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25865 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26841867 _Citation.Full_citation . _Citation.Title ; Structural Studies of the Nedd4 WW Domains and their Selectivity for the Cx43 Carboxyl-terminus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 14 _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 7637 _Citation.Page_last 7650 _Citation.Year 2016 _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 Gaelle Spagnol . . . . 25865 1 2 Fabien Kieken . . . . 25865 1 3 Jennifer Kopanic . L. . . 25865 1 4 Hanjun Li . . . . 25865 1 5 Sydney Zach . . . . 25865 1 6 Kelly Stauch . L. . . 25865 1 7 Rosslyn Grosely . . . . 25865 1 8 Paul Sorgen . L. . . 25865 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25865 _Assembly.ID 1 _Assembly.Name 'rNedd4 WW2 Domain-Cx43CT Peptide Complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'rNedd4 WW2 Domain' 1 $rNedd4_WW2 A . yes native no no . . . 25865 1 2 'Cx43CT Peptide' 2 $Cx43CT_peptide B . yes native no no . . . 25865 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rNedd4_WW2 _Entity.Sf_category entity _Entity.Sf_framecode rNedd4_WW2 _Entity.Entry_ID 25865 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rNedd4_WW2 _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 ; GSSSGLPPGWEEKQDDRGRS YYVDHNSKTTTWSKPTMQD ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment WW2 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4436.736 _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 . GLY . 25865 1 2 . SER . 25865 1 3 . SER . 25865 1 4 . SER . 25865 1 5 . GLY . 25865 1 6 . LEU . 25865 1 7 . PRO . 25865 1 8 . PRO . 25865 1 9 . GLY . 25865 1 10 . TRP . 25865 1 11 . GLU . 25865 1 12 . GLU . 25865 1 13 . LYS . 25865 1 14 . GLN . 25865 1 15 . ASP . 25865 1 16 . ASP . 25865 1 17 . ARG . 25865 1 18 . GLY . 25865 1 19 . ARG . 25865 1 20 . SER . 25865 1 21 . TYR . 25865 1 22 . TYR . 25865 1 23 . VAL . 25865 1 24 . ASP . 25865 1 25 . HIS . 25865 1 26 . ASN . 25865 1 27 . SER . 25865 1 28 . LYS . 25865 1 29 . THR . 25865 1 30 . THR . 25865 1 31 . THR . 25865 1 32 . TRP . 25865 1 33 . SER . 25865 1 34 . LYS . 25865 1 35 . PRO . 25865 1 36 . THR . 25865 1 37 . MET . 25865 1 38 . GLN . 25865 1 39 . ASP . 25865 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 25865 1 . SER 2 2 25865 1 . SER 3 3 25865 1 . SER 4 4 25865 1 . GLY 5 5 25865 1 . LEU 6 6 25865 1 . PRO 7 7 25865 1 . PRO 8 8 25865 1 . GLY 9 9 25865 1 . TRP 10 10 25865 1 . GLU 11 11 25865 1 . GLU 12 12 25865 1 . LYS 13 13 25865 1 . GLN 14 14 25865 1 . ASP 15 15 25865 1 . ASP 16 16 25865 1 . ARG 17 17 25865 1 . GLY 18 18 25865 1 . ARG 19 19 25865 1 . SER 20 20 25865 1 . TYR 21 21 25865 1 . TYR 22 22 25865 1 . VAL 23 23 25865 1 . ASP 24 24 25865 1 . HIS 25 25 25865 1 . ASN 26 26 25865 1 . SER 27 27 25865 1 . LYS 28 28 25865 1 . THR 29 29 25865 1 . THR 30 30 25865 1 . THR 31 31 25865 1 . TRP 32 32 25865 1 . SER 33 33 25865 1 . LYS 34 34 25865 1 . PRO 35 35 25865 1 . THR 36 36 25865 1 . MET 37 37 25865 1 . GLN 38 38 25865 1 . ASP 39 39 25865 1 stop_ save_ save_Cx43CT_peptide _Entity.Sf_category entity _Entity.Sf_framecode Cx43CT_peptide _Entity.Entry_ID 25865 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Cx43CT_peptide _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 ; APLXPMXPPGYKLV ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1617.726 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; APL(SEP)PM(SEP)PPGYK LV ; _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 40 ALA . 25865 2 2 41 PRO . 25865 2 3 42 LEU . 25865 2 4 43 SEP . 25865 2 5 44 PRO . 25865 2 6 45 MET . 25865 2 7 46 SEP . 25865 2 8 47 PRO . 25865 2 9 48 PRO . 25865 2 10 49 GLY . 25865 2 11 50 TYR . 25865 2 12 51 LYS . 25865 2 13 52 LEU . 25865 2 14 53 VAL . 25865 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 . ALA 1 1 25865 2 . PRO 2 2 25865 2 . LEU 3 3 25865 2 . SEP 4 4 25865 2 . PRO 5 5 25865 2 . MET 6 6 25865 2 . SEP 7 7 25865 2 . PRO 8 8 25865 2 . PRO 9 9 25865 2 . GLY 10 10 25865 2 . TYR 11 11 25865 2 . LYS 12 12 25865 2 . LEU 13 13 25865 2 . VAL 14 14 25865 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 25865 _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 $rNedd4_WW2 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 25865 1 2 2 $Cx43CT_peptide . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 25865 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 25865 _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 $rNedd4_WW2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGEX-KT . . . 25865 1 2 2 $Cx43CT_peptide . 'obtained from a vendor' . . . . . . . . . . . . . . . . 25865 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 25865 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 25865 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 25865 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25865 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 25865 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 25865 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 25865 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 25865 SEP 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 '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25865 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 25865 SEP 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 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 25865 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 25865 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 25865 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 25865 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 25865 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 25865 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 25865 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 25865 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 25865 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 25865 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 25865 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 25865 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 25865 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 25865 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 25865 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 25865 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 25865 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 25865 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 25865 SEP 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 no N 1 . 25865 SEP 2 . SING N H no N 2 . 25865 SEP 3 . SING N H2 no N 3 . 25865 SEP 4 . SING CA CB no N 4 . 25865 SEP 5 . SING CA C no N 5 . 25865 SEP 6 . SING CA HA no N 6 . 25865 SEP 7 . SING CB OG no N 7 . 25865 SEP 8 . SING CB HB2 no N 8 . 25865 SEP 9 . SING CB HB3 no N 9 . 25865 SEP 10 . SING OG P no N 10 . 25865 SEP 11 . DOUB C O no N 11 . 25865 SEP 12 . SING C OXT no N 12 . 25865 SEP 13 . SING OXT HXT no N 13 . 25865 SEP 14 . DOUB P O1P no N 14 . 25865 SEP 15 . SING P O2P no N 15 . 25865 SEP 16 . SING P O3P no N 16 . 25865 SEP 17 . SING O2P HOP2 no N 17 . 25865 SEP 18 . SING O3P HOP3 no N 18 . 25865 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25865 _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 'rNedd4 WW2' '[U-98% 13C; U-98% 15N]' . . 1 $rNedd4_WW2 . . 0.6 . . mM . . . . 25865 1 2 'Cx43CT peptide' 'natural abundance' . . 2 $Cx43CT_peptide . . 13 . . mM . . . . 25865 1 3 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 25865 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25865 1 5 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 25865 1 6 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 25865 1 7 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25865 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25865 _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' 156 . mM 25865 1 pH 7.5 . pH 25865 1 pressure 1 . atm 25865 1 temperature 298 . K 25865 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25865 _Software.ID 1 _Software.Name ARIA _Software.Version 1.1 _Software.Details 'ARIA 1.1 is using CNS 1.1' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Dr. Michael Nilges, Institut Pasteur' ; Unite de Bioinformatique Structurale, Institut Pasteur, 25-28 rue du Dr Roux, 75015 Paris, France ; nilges@pasteur.fr 25865 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25865 1 refinement 25865 1 'structure solution' 25865 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25865 _Software.ID 2 _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' . . 25865 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25865 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25865 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25865 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25865 3 'data analysis' 25865 3 'peak picking' 25865 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25865 _Software.ID 4 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax' . . 25865 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25865 4 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 25865 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25865 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 Cryoprobe . . 25865 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 25865 _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 . . . . . . . . . . . . . . . . 25865 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25865 1 3 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25865 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25865 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25865 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25865 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25865 1 8 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25865 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 25865 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 46 internal indirect 0.251449530 . . . . . 25865 1 H 1 water protons . . . . ppm 4.758 internal direct 1.0 . . . . . 25865 1 N 15 water protons . . . . ppm 120 internal indirect 0.101329118 . . . . . 25865 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 25865 _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 . _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-15N HSQC' . . . 25865 1 2 '2D 1H-13C HSQC aliphatic' . . . 25865 1 4 '3D HNCACB' . . . 25865 1 5 '3D CBCA(CO)NH' . . . 25865 1 6 '3D 1H-15N NOESY' . . . 25865 1 7 '3D 1H-13C NOESY aliphatic' . . . 25865 1 8 '3D 1H-13C NOESY aromatic' . . . 25865 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 5 5 GLY HA2 H 1 3.9300 0.05 . 2 . . . A 5 GLY HA2 . 25865 1 2 . 1 1 5 5 GLY HA3 H 1 3.9300 0.05 . 2 . . . A 5 GLY HA3 . 25865 1 3 . 1 1 5 5 GLY CA C 13 45.2510 0.3 . 1 . . . A 5 GLY CA . 25865 1 4 . 1 1 6 6 LEU H H 1 7.9830 0.05 . 1 . . . A 6 LEU H . 25865 1 5 . 1 1 6 6 LEU HA H 1 4.5630 0.05 . 1 . . . A 6 LEU HA . 25865 1 6 . 1 1 6 6 LEU HB2 H 1 1.6970 0.05 . 2 . . . A 6 LEU HB2 . 25865 1 7 . 1 1 6 6 LEU HB3 H 1 1.3350 0.05 . 2 . . . A 6 LEU HB3 . 25865 1 8 . 1 1 6 6 LEU HG H 1 1.7160 0.05 . 1 . . . A 6 LEU HG . 25865 1 9 . 1 1 6 6 LEU HD11 H 1 1.0480 0.05 . 2 . . . A 6 LEU HD11 . 25865 1 10 . 1 1 6 6 LEU HD12 H 1 1.0480 0.05 . 2 . . . A 6 LEU HD11 . 25865 1 11 . 1 1 6 6 LEU HD13 H 1 1.0480 0.05 . 2 . . . A 6 LEU HD11 . 25865 1 12 . 1 1 6 6 LEU HD21 H 1 0.7400 0.05 . 2 . . . A 6 LEU HD21 . 25865 1 13 . 1 1 6 6 LEU HD22 H 1 0.7400 0.05 . 2 . . . A 6 LEU HD21 . 25865 1 14 . 1 1 6 6 LEU HD23 H 1 0.7400 0.05 . 2 . . . A 6 LEU HD21 . 25865 1 15 . 1 1 6 6 LEU CA C 13 52.2840 0.3 . 1 . . . A 6 LEU CA . 25865 1 16 . 1 1 6 6 LEU CB C 13 42.3980 0.3 . 1 . . . A 6 LEU CB . 25865 1 17 . 1 1 6 6 LEU CG C 13 26.8000 0.3 . 1 . . . A 6 LEU CG . 25865 1 18 . 1 1 6 6 LEU CD1 C 13 26.8000 0.3 . 1 . . . A 6 LEU CD1 . 25865 1 19 . 1 1 6 6 LEU CD2 C 13 23.5000 0.3 . 1 . . . A 6 LEU CD2 . 25865 1 20 . 1 1 6 6 LEU N N 15 121.5420 0.3 . 1 . . . A 6 LEU N . 25865 1 21 . 1 1 7 7 PRO HA H 1 4.7580 0.05 . 1 . . . A 7 PRO HA . 25865 1 22 . 1 1 7 7 PRO HB2 H 1 2.5080 0.05 . 2 . . . A 7 PRO HB2 . 25865 1 23 . 1 1 7 7 PRO HB3 H 1 1.8890 0.05 . 2 . . . A 7 PRO HB3 . 25865 1 24 . 1 1 7 7 PRO HG2 H 1 1.6230 0.05 . 2 . . . A 7 PRO HG2 . 25865 1 25 . 1 1 7 7 PRO HG3 H 1 1.3270 0.05 . 2 . . . A 7 PRO HG3 . 25865 1 26 . 1 1 7 7 PRO HD2 H 1 3.3280 0.05 . 2 . . . A 7 PRO HD2 . 25865 1 27 . 1 1 7 7 PRO HD3 H 1 2.6270 0.05 . 2 . . . A 7 PRO HD3 . 25865 1 28 . 1 1 7 7 PRO CA C 13 61.2000 0.3 . 1 . . . A 7 PRO CA . 25865 1 29 . 1 1 7 7 PRO CB C 13 29.7000 0.3 . 1 . . . A 7 PRO CB . 25865 1 30 . 1 1 7 7 PRO CG C 13 27.2000 0.3 . 1 . . . A 7 PRO CG . 25865 1 31 . 1 1 7 7 PRO CD C 13 50.1020 0.3 . 1 . . . A 7 PRO CD . 25865 1 32 . 1 1 8 8 PRO HA H 1 4.4720 0.05 . 1 . . . A 8 PRO HA . 25865 1 33 . 1 1 8 8 PRO HB2 H 1 2.4000 0.05 . 2 . . . A 8 PRO HB2 . 25865 1 34 . 1 1 8 8 PRO HB3 H 1 1.9900 0.05 . 2 . . . A 8 PRO HB3 . 25865 1 35 . 1 1 8 8 PRO HG2 H 1 2.1860 0.05 . 2 . . . A 8 PRO HG2 . 25865 1 36 . 1 1 8 8 PRO HG3 H 1 2.0660 0.05 . 2 . . . A 8 PRO HG3 . 25865 1 37 . 1 1 8 8 PRO HD2 H 1 3.8880 0.05 . 2 . . . A 8 PRO HD2 . 25865 1 38 . 1 1 8 8 PRO HD3 H 1 3.6450 0.05 . 2 . . . A 8 PRO HD3 . 25865 1 39 . 1 1 8 8 PRO CA C 13 64.0420 0.3 . 1 . . . A 8 PRO CA . 25865 1 40 . 1 1 8 8 PRO CB C 13 31.7880 0.3 . 1 . . . A 8 PRO CB . 25865 1 41 . 1 1 8 8 PRO CG C 13 28.0000 0.3 . 1 . . . A 8 PRO CG . 25865 1 42 . 1 1 8 8 PRO CD C 13 50.5000 0.3 . 1 . . . A 8 PRO CD . 25865 1 43 . 1 1 9 9 GLY H H 1 9.0180 0.05 . 1 . . . A 9 GLY H . 25865 1 44 . 1 1 9 9 GLY HA2 H 1 4.2630 0.05 . 2 . . . A 9 GLY HA2 . 25865 1 45 . 1 1 9 9 GLY HA3 H 1 3.8430 0.05 . 2 . . . A 9 GLY HA3 . 25865 1 46 . 1 1 9 9 GLY CA C 13 45.8300 0.3 . 1 . . . A 9 GLY CA . 25865 1 47 . 1 1 9 9 GLY N N 15 113.8300 0.3 . 1 . . . A 9 GLY N . 25865 1 48 . 1 1 10 10 TRP H H 1 7.6940 0.05 . 1 . . . A 10 TRP H . 25865 1 49 . 1 1 10 10 TRP HA H 1 6.0000 0.05 . 1 . . . A 10 TRP HA . 25865 1 50 . 1 1 10 10 TRP HB2 H 1 3.2800 0.05 . 2 . . . A 10 TRP HB2 . 25865 1 51 . 1 1 10 10 TRP HB3 H 1 3.0510 0.05 . 2 . . . A 10 TRP HB3 . 25865 1 52 . 1 1 10 10 TRP HD1 H 1 7.0430 0.05 . 1 . . . A 10 TRP HD1 . 25865 1 53 . 1 1 10 10 TRP HE1 H 1 10.2920 0.05 . 1 . . . A 10 TRP HE1 . 25865 1 54 . 1 1 10 10 TRP HE3 H 1 7.3010 0.05 . 1 . . . A 10 TRP HE3 . 25865 1 55 . 1 1 10 10 TRP HZ2 H 1 7.3700 0.05 . 1 . . . A 10 TRP HZ2 . 25865 1 56 . 1 1 10 10 TRP HZ3 H 1 6.8400 0.05 . 1 . . . A 10 TRP HZ3 . 25865 1 57 . 1 1 10 10 TRP HH2 H 1 7.0800 0.05 . 1 . . . A 10 TRP HH2 . 25865 1 58 . 1 1 10 10 TRP CA C 13 56.2920 0.3 . 1 . . . A 10 TRP CA . 25865 1 59 . 1 1 10 10 TRP CB C 13 32.1690 0.3 . 1 . . . A 10 TRP CB . 25865 1 60 . 1 1 10 10 TRP CD1 C 13 123.7500 0.3 . 1 . . . A 10 TRP CD1 . 25865 1 61 . 1 1 10 10 TRP CE3 C 13 115.9000 0.3 . 1 . . . A 10 TRP CE3 . 25865 1 62 . 1 1 10 10 TRP CZ2 C 13 112.0000 0.3 . 1 . . . A 10 TRP CZ2 . 25865 1 63 . 1 1 10 10 TRP CZ3 C 13 117.6000 0.3 . 1 . . . A 10 TRP CZ3 . 25865 1 64 . 1 1 10 10 TRP CH2 C 13 120.7000 0.3 . 1 . . . A 10 TRP CH2 . 25865 1 65 . 1 1 10 10 TRP N N 15 118.9230 0.3 . 1 . . . A 10 TRP N . 25865 1 66 . 1 1 10 10 TRP NE1 N 15 131.1870 0.3 . 1 . . . A 10 TRP NE1 . 25865 1 67 . 1 1 11 11 GLU H H 1 9.3670 0.05 . 1 . . . A 11 GLU H . 25865 1 68 . 1 1 11 11 GLU HA H 1 4.7580 0.05 . 1 . . . A 11 GLU HA . 25865 1 69 . 1 1 11 11 GLU HB2 H 1 2.0300 0.05 . 2 . . . A 11 GLU HB2 . 25865 1 70 . 1 1 11 11 GLU HB3 H 1 1.9900 0.05 . 2 . . . A 11 GLU HB3 . 25865 1 71 . 1 1 11 11 GLU HG2 H 1 2.2170 0.05 . 2 . . . A 11 GLU HG2 . 25865 1 72 . 1 1 11 11 GLU HG3 H 1 2.1380 0.05 . 2 . . . A 11 GLU HG3 . 25865 1 73 . 1 1 11 11 GLU CA C 13 55.0980 0.3 . 1 . . . A 11 GLU CA . 25865 1 74 . 1 1 11 11 GLU CB C 13 35.1840 0.3 . 1 . . . A 11 GLU CB . 25865 1 75 . 1 1 11 11 GLU CG C 13 36.0000 0.3 . 1 . . . A 11 GLU CG . 25865 1 76 . 1 1 11 11 GLU N N 15 121.4150 0.3 . 1 . . . A 11 GLU N . 25865 1 77 . 1 1 12 12 GLU H H 1 8.8730 0.05 . 1 . . . A 12 GLU H . 25865 1 78 . 1 1 12 12 GLU HA H 1 4.6650 0.05 . 1 . . . A 12 GLU HA . 25865 1 79 . 1 1 12 12 GLU HB2 H 1 1.9900 0.05 . 2 . . . A 12 GLU HB2 . 25865 1 80 . 1 1 12 12 GLU HB3 H 1 1.9900 0.05 . 2 . . . A 12 GLU HB3 . 25865 1 81 . 1 1 12 12 GLU HG2 H 1 1.8960 0.05 . 2 . . . A 12 GLU HG2 . 25865 1 82 . 1 1 12 12 GLU HG3 H 1 1.8960 0.05 . 2 . . . A 12 GLU HG3 . 25865 1 83 . 1 1 12 12 GLU CA C 13 54.9450 0.3 . 1 . . . A 12 GLU CA . 25865 1 84 . 1 1 12 12 GLU CB C 13 31.7950 0.3 . 1 . . . A 12 GLU CB . 25865 1 85 . 1 1 12 12 GLU CG C 13 36.0000 0.3 . 1 . . . A 12 GLU CG . 25865 1 86 . 1 1 12 12 GLU N N 15 126.9400 0.3 . 1 . . . A 12 GLU N . 25865 1 87 . 1 1 13 13 LYS H H 1 8.4180 0.05 . 1 . . . A 13 LYS H . 25865 1 88 . 1 1 13 13 LYS HA H 1 4.3760 0.05 . 1 . . . A 13 LYS HA . 25865 1 89 . 1 1 13 13 LYS HB2 H 1 1.3300 0.05 . 2 . . . A 13 LYS HB2 . 25865 1 90 . 1 1 13 13 LYS HB3 H 1 0.0800 0.05 . 2 . . . A 13 LYS HB3 . 25865 1 91 . 1 1 13 13 LYS HG2 H 1 1.0480 0.05 . 2 . . . A 13 LYS HG2 . 25865 1 92 . 1 1 13 13 LYS HG3 H 1 0.9180 0.05 . 2 . . . A 13 LYS HG3 . 25865 1 93 . 1 1 13 13 LYS HD2 H 1 1.4800 0.05 . 2 . . . A 13 LYS HD2 . 25865 1 94 . 1 1 13 13 LYS HD3 H 1 1.4800 0.05 . 2 . . . A 13 LYS HD3 . 25865 1 95 . 1 1 13 13 LYS HE2 H 1 2.8700 0.05 . 2 . . . A 13 LYS HE2 . 25865 1 96 . 1 1 13 13 LYS HE3 H 1 2.7430 0.05 . 2 . . . A 13 LYS HE3 . 25865 1 97 . 1 1 13 13 LYS CA C 13 54.1670 0.3 . 1 . . . A 13 LYS CA . 25865 1 98 . 1 1 13 13 LYS CB C 13 35.9600 0.3 . 1 . . . A 13 LYS CB . 25865 1 99 . 1 1 13 13 LYS CG C 13 25.6000 0.3 . 1 . . . A 13 LYS CG . 25865 1 100 . 1 1 13 13 LYS CD C 13 28.6000 0.3 . 1 . . . A 13 LYS CD . 25865 1 101 . 1 1 13 13 LYS CE C 13 42.0000 0.3 . 1 . . . A 13 LYS CE . 25865 1 102 . 1 1 13 13 LYS N N 15 128.5760 0.3 . 1 . . . A 13 LYS N . 25865 1 103 . 1 1 14 14 GLN H H 1 7.9010 0.05 . 1 . . . A 14 GLN H . 25865 1 104 . 1 1 14 14 GLN HA H 1 5.3660 0.05 . 1 . . . A 14 GLN HA . 25865 1 105 . 1 1 14 14 GLN HB2 H 1 1.9540 0.05 . 2 . . . A 14 GLN HB2 . 25865 1 106 . 1 1 14 14 GLN HB3 H 1 1.8090 0.05 . 2 . . . A 14 GLN HB3 . 25865 1 107 . 1 1 14 14 GLN HG2 H 1 2.2800 0.05 . 2 . . . A 14 GLN HG2 . 25865 1 108 . 1 1 14 14 GLN HG3 H 1 2.1500 0.05 . 2 . . . A 14 GLN HG3 . 25865 1 109 . 1 1 14 14 GLN HE21 H 1 7.3180 0.05 . 2 . . . A 14 GLN HE21 . 25865 1 110 . 1 1 14 14 GLN HE22 H 1 6.7810 0.05 . 2 . . . A 14 GLN HE22 . 25865 1 111 . 1 1 14 14 GLN CA C 13 54.5600 0.3 . 1 . . . A 14 GLN CA . 25865 1 112 . 1 1 14 14 GLN CB C 13 32.5400 0.3 . 1 . . . A 14 GLN CB . 25865 1 113 . 1 1 14 14 GLN CG C 13 34.6000 0.3 . 1 . . . A 14 GLN CG . 25865 1 114 . 1 1 14 14 GLN N N 15 116.7240 0.3 . 1 . . . A 14 GLN N . 25865 1 115 . 1 1 14 14 GLN NE2 N 15 113.3700 0.3 . 1 . . . A 14 GLN NE2 . 25865 1 116 . 1 1 15 15 ASP H H 1 9.1270 0.05 . 1 . . . A 15 ASP H . 25865 1 117 . 1 1 15 15 ASP HA H 1 4.8550 0.05 . 1 . . . A 15 ASP HA . 25865 1 118 . 1 1 15 15 ASP HB2 H 1 3.4600 0.05 . 2 . . . A 15 ASP HB2 . 25865 1 119 . 1 1 15 15 ASP HB3 H 1 2.6970 0.05 . 2 . . . A 15 ASP HB3 . 25865 1 120 . 1 1 15 15 ASP CA C 13 52.6000 0.3 . 1 . . . A 15 ASP CA . 25865 1 121 . 1 1 15 15 ASP CB C 13 40.9030 0.3 . 1 . . . A 15 ASP CB . 25865 1 122 . 1 1 15 15 ASP N N 15 124.8000 0.3 . 1 . . . A 15 ASP N . 25865 1 123 . 1 1 16 16 ASP H H 1 8.5240 0.05 . 1 . . . A 16 ASP H . 25865 1 124 . 1 1 16 16 ASP HA H 1 4.4230 0.05 . 1 . . . A 16 ASP HA . 25865 1 125 . 1 1 16 16 ASP HB2 H 1 2.7590 0.05 . 2 . . . A 16 ASP HB2 . 25865 1 126 . 1 1 16 16 ASP HB3 H 1 2.7590 0.05 . 2 . . . A 16 ASP HB3 . 25865 1 127 . 1 1 16 16 ASP CA C 13 56.1940 0.3 . 1 . . . A 16 ASP CA . 25865 1 128 . 1 1 16 16 ASP CB C 13 39.8000 0.3 . 1 . . . A 16 ASP CB . 25865 1 129 . 1 1 16 16 ASP N N 15 117.8180 0.3 . 1 . . . A 16 ASP N . 25865 1 130 . 1 1 17 17 ARG H H 1 8.2290 0.05 . 1 . . . A 17 ARG H . 25865 1 131 . 1 1 17 17 ARG HA H 1 4.4900 0.05 . 1 . . . A 17 ARG HA . 25865 1 132 . 1 1 17 17 ARG HB2 H 1 2.0840 0.05 . 2 . . . A 17 ARG HB2 . 25865 1 133 . 1 1 17 17 ARG HB3 H 1 1.9200 0.05 . 2 . . . A 17 ARG HB3 . 25865 1 134 . 1 1 17 17 ARG HG2 H 1 1.6500 0.05 . 2 . . . A 17 ARG HG2 . 25865 1 135 . 1 1 17 17 ARG HG3 H 1 1.6500 0.05 . 2 . . . A 17 ARG HG3 . 25865 1 136 . 1 1 17 17 ARG HD2 H 1 3.1400 0.05 . 2 . . . A 17 ARG HD2 . 25865 1 137 . 1 1 17 17 ARG HD3 H 1 3.1470 0.05 . 2 . . . A 17 ARG HD3 . 25865 1 138 . 1 1 17 17 ARG CA C 13 55.3000 0.3 . 1 . . . A 17 ARG CA . 25865 1 139 . 1 1 17 17 ARG CB C 13 30.6000 0.3 . 1 . . . A 17 ARG CB . 25865 1 140 . 1 1 17 17 ARG CG C 13 26.8000 0.3 . 1 . . . A 17 ARG CG . 25865 1 141 . 1 1 17 17 ARG CD C 13 43.6000 0.3 . 1 . . . A 17 ARG CD . 25865 1 142 . 1 1 17 17 ARG N N 15 119.9900 0.3 . 1 . . . A 17 ARG N . 25865 1 143 . 1 1 18 18 GLY H H 1 8.1400 0.05 . 1 . . . A 18 GLY H . 25865 1 144 . 1 1 18 18 GLY HA2 H 1 4.2100 0.05 . 2 . . . A 18 GLY HA2 . 25865 1 145 . 1 1 18 18 GLY HA3 H 1 3.6800 0.05 . 2 . . . A 18 GLY HA3 . 25865 1 146 . 1 1 18 18 GLY CA C 13 45.4300 0.3 . 1 . . . A 18 GLY CA . 25865 1 147 . 1 1 18 18 GLY N N 15 109.9640 0.3 . 1 . . . A 18 GLY N . 25865 1 148 . 1 1 19 19 ARG H H 1 8.8250 0.05 . 1 . . . A 19 ARG H . 25865 1 149 . 1 1 19 19 ARG HA H 1 4.4570 0.05 . 1 . . . A 19 ARG HA . 25865 1 150 . 1 1 19 19 ARG HB2 H 1 2.0010 0.05 . 2 . . . A 19 ARG HB2 . 25865 1 151 . 1 1 19 19 ARG HB3 H 1 1.9610 0.05 . 2 . . . A 19 ARG HB3 . 25865 1 152 . 1 1 19 19 ARG HG2 H 1 1.7090 0.05 . 2 . . . A 19 ARG HG2 . 25865 1 153 . 1 1 19 19 ARG HG3 H 1 1.6340 0.05 . 2 . . . A 19 ARG HG3 . 25865 1 154 . 1 1 19 19 ARG HD2 H 1 2.7870 0.05 . 2 . . . A 19 ARG HD2 . 25865 1 155 . 1 1 19 19 ARG HD3 H 1 2.7870 0.05 . 2 . . . A 19 ARG HD3 . 25865 1 156 . 1 1 19 19 ARG CA C 13 56.0630 0.3 . 1 . . . A 19 ARG CA . 25865 1 157 . 1 1 19 19 ARG CB C 13 31.0270 0.3 . 1 . . . A 19 ARG CB . 25865 1 158 . 1 1 19 19 ARG CG C 13 26.8500 0.3 . 1 . . . A 19 ARG CG . 25865 1 159 . 1 1 19 19 ARG CD C 13 43.6000 0.3 . 1 . . . A 19 ARG CD . 25865 1 160 . 1 1 19 19 ARG N N 15 124.8710 0.3 . 1 . . . A 19 ARG N . 25865 1 161 . 1 1 20 20 SER H H 1 8.8540 0.05 . 1 . . . A 20 SER H . 25865 1 162 . 1 1 20 20 SER HA H 1 5.2450 0.05 . 1 . . . A 20 SER HA . 25865 1 163 . 1 1 20 20 SER HB2 H 1 3.8200 0.05 . 2 . . . A 20 SER HB2 . 25865 1 164 . 1 1 20 20 SER HB3 H 1 3.6400 0.05 . 2 . . . A 20 SER HB3 . 25865 1 165 . 1 1 20 20 SER CA C 13 59.8560 0.3 . 1 . . . A 20 SER CA . 25865 1 166 . 1 1 20 20 SER CB C 13 64.0410 0.3 . 1 . . . A 20 SER CB . 25865 1 167 . 1 1 20 20 SER N N 15 122.9650 0.3 . 1 . . . A 20 SER N . 25865 1 168 . 1 1 21 21 TYR H H 1 8.8400 0.05 . 1 . . . A 21 TYR H . 25865 1 169 . 1 1 21 21 TYR HA H 1 4.6800 0.05 . 1 . . . A 21 TYR HA . 25865 1 170 . 1 1 21 21 TYR HB2 H 1 2.8500 0.05 . 2 . . . A 21 TYR HB2 . 25865 1 171 . 1 1 21 21 TYR HB3 H 1 2.2930 0.05 . 2 . . . A 21 TYR HB3 . 25865 1 172 . 1 1 21 21 TYR HD1 H 1 6.6820 0.05 . 3 . . . A 21 TYR HD1 . 25865 1 173 . 1 1 21 21 TYR HD2 H 1 6.6820 0.05 . 3 . . . A 21 TYR HD2 . 25865 1 174 . 1 1 21 21 TYR HE1 H 1 6.2100 0.05 . 3 . . . A 21 TYR HE1 . 25865 1 175 . 1 1 21 21 TYR HE2 H 1 6.2100 0.05 . 3 . . . A 21 TYR HE2 . 25865 1 176 . 1 1 21 21 TYR CA C 13 55.6890 0.3 . 1 . . . A 21 TYR CA . 25865 1 177 . 1 1 21 21 TYR CB C 13 39.7380 0.3 . 1 . . . A 21 TYR CB . 25865 1 178 . 1 1 21 21 TYR CD1 C 13 130.0000 0.3 . 3 . . . A 21 TYR CD1 . 25865 1 179 . 1 1 21 21 TYR CD2 C 13 130.2000 0.3 . 3 . . . A 21 TYR CD2 . 25865 1 180 . 1 1 21 21 TYR CE1 C 13 113.8000 0.3 . 3 . . . A 21 TYR CE1 . 25865 1 181 . 1 1 21 21 TYR CE2 C 13 113.8000 0.3 . 3 . . . A 21 TYR CE2 . 25865 1 182 . 1 1 21 21 TYR N N 15 120.8340 0.3 . 1 . . . A 21 TYR N . 25865 1 183 . 1 1 22 22 TYR H H 1 9.0090 0.05 . 1 . . . A 22 TYR H . 25865 1 184 . 1 1 22 22 TYR HA H 1 5.1990 0.05 . 1 . . . A 22 TYR HA . 25865 1 185 . 1 1 22 22 TYR HB2 H 1 3.1540 0.05 . 2 . . . A 22 TYR HB2 . 25865 1 186 . 1 1 22 22 TYR HB3 H 1 3.0040 0.05 . 2 . . . A 22 TYR HB3 . 25865 1 187 . 1 1 22 22 TYR HD1 H 1 6.8900 0.05 . 3 . . . A 22 TYR HD1 . 25865 1 188 . 1 1 22 22 TYR HD2 H 1 6.8900 0.05 . 3 . . . A 22 TYR HD2 . 25865 1 189 . 1 1 22 22 TYR HE1 H 1 6.8030 0.05 . 3 . . . A 22 TYR HE1 . 25865 1 190 . 1 1 22 22 TYR HE2 H 1 6.8030 0.05 . 3 . . . A 22 TYR HE2 . 25865 1 191 . 1 1 22 22 TYR CA C 13 57.5850 0.3 . 1 . . . A 22 TYR CA . 25865 1 192 . 1 1 22 22 TYR CB C 13 40.8910 0.3 . 1 . . . A 22 TYR CB . 25865 1 193 . 1 1 22 22 TYR CD1 C 13 130.0000 0.3 . 3 . . . A 22 TYR CD1 . 25865 1 194 . 1 1 22 22 TYR CD2 C 13 130.0000 0.3 . 3 . . . A 22 TYR CD2 . 25865 1 195 . 1 1 22 22 TYR CE1 C 13 113.8000 0.3 . 3 . . . A 22 TYR CE1 . 25865 1 196 . 1 1 22 22 TYR CE2 C 13 113.8000 0.3 . 3 . . . A 22 TYR CE2 . 25865 1 197 . 1 1 22 22 TYR N N 15 118.0700 0.3 . 1 . . . A 22 TYR N . 25865 1 198 . 1 1 23 23 VAL H H 1 9.2920 0.05 . 1 . . . A 23 VAL H . 25865 1 199 . 1 1 23 23 VAL HA H 1 4.2060 0.05 . 1 . . . A 23 VAL HA . 25865 1 200 . 1 1 23 23 VAL HB H 1 1.7850 0.05 . 1 . . . A 23 VAL HB . 25865 1 201 . 1 1 23 23 VAL HG11 H 1 0.3740 0.05 . 2 . . . A 23 VAL HG11 . 25865 1 202 . 1 1 23 23 VAL HG12 H 1 0.3740 0.05 . 2 . . . A 23 VAL HG11 . 25865 1 203 . 1 1 23 23 VAL HG13 H 1 0.3740 0.05 . 2 . . . A 23 VAL HG11 . 25865 1 204 . 1 1 23 23 VAL HG21 H 1 0.6780 0.05 . 2 . . . A 23 VAL HG21 . 25865 1 205 . 1 1 23 23 VAL HG22 H 1 0.6780 0.05 . 2 . . . A 23 VAL HG21 . 25865 1 206 . 1 1 23 23 VAL HG23 H 1 0.6780 0.05 . 2 . . . A 23 VAL HG21 . 25865 1 207 . 1 1 23 23 VAL CA C 13 61.0030 0.3 . 1 . . . A 23 VAL CA . 25865 1 208 . 1 1 23 23 VAL CB C 13 34.1730 0.3 . 1 . . . A 23 VAL CB . 25865 1 209 . 1 1 23 23 VAL CG1 C 13 20.7000 0.3 . 1 . . . A 23 VAL CG1 . 25865 1 210 . 1 1 23 23 VAL CG2 C 13 21.1000 0.3 . 1 . . . A 23 VAL CG2 . 25865 1 211 . 1 1 23 23 VAL N N 15 124.2500 0.3 . 1 . . . A 23 VAL N . 25865 1 212 . 1 1 24 24 ASP H H 1 8.2000 0.05 . 1 . . . A 24 ASP H . 25865 1 213 . 1 1 24 24 ASP HA H 1 3.7010 0.05 . 1 . . . A 24 ASP HA . 25865 1 214 . 1 1 24 24 ASP HB2 H 1 1.9940 0.05 . 2 . . . A 24 ASP HB2 . 25865 1 215 . 1 1 24 24 ASP HB3 H 1 0.0260 0.05 . 2 . . . A 24 ASP HB3 . 25865 1 216 . 1 1 24 24 ASP CA C 13 51.1440 0.3 . 1 . . . A 24 ASP CA . 25865 1 217 . 1 1 24 24 ASP CB C 13 39.0020 0.3 . 1 . . . A 24 ASP CB . 25865 1 218 . 1 1 24 24 ASP N N 15 125.6680 0.3 . 1 . . . A 24 ASP N . 25865 1 219 . 1 1 25 25 HIS H H 1 8.7890 0.05 . 1 . . . A 25 HIS H . 25865 1 220 . 1 1 25 25 HIS HA H 1 4.2700 0.05 . 1 . . . A 25 HIS HA . 25865 1 221 . 1 1 25 25 HIS HB2 H 1 3.2480 0.05 . 2 . . . A 25 HIS HB2 . 25865 1 222 . 1 1 25 25 HIS HB3 H 1 3.0730 0.05 . 2 . . . A 25 HIS HB3 . 25865 1 223 . 1 1 25 25 HIS HD2 H 1 6.8860 0.05 . 1 . . . A 25 HIS HD2 . 25865 1 224 . 1 1 25 25 HIS HE1 H 1 7.7000 0.05 . 1 . . . A 25 HIS HE1 . 25865 1 225 . 1 1 25 25 HIS CA C 13 58.7370 0.3 . 1 . . . A 25 HIS CA . 25865 1 226 . 1 1 25 25 HIS CB C 13 30.2610 0.3 . 1 . . . A 25 HIS CB . 25865 1 227 . 1 1 25 25 HIS CD2 C 13 115.1200 0.3 . 1 . . . A 25 HIS CD2 . 25865 1 228 . 1 1 25 25 HIS CE1 C 13 135.0000 0.3 . 1 . . . A 25 HIS CE1 . 25865 1 229 . 1 1 25 25 HIS N N 15 124.0470 0.3 . 1 . . . A 25 HIS N . 25865 1 230 . 1 1 26 26 ASN H H 1 8.3000 0.05 . 1 . . . A 26 ASN H . 25865 1 231 . 1 1 26 26 ASN HA H 1 4.4400 0.05 . 1 . . . A 26 ASN HA . 25865 1 232 . 1 1 26 26 ASN HB2 H 1 3.1400 0.05 . 2 . . . A 26 ASN HB2 . 25865 1 233 . 1 1 26 26 ASN HB3 H 1 2.6600 0.05 . 2 . . . A 26 ASN HB3 . 25865 1 234 . 1 1 26 26 ASN HD21 H 1 7.8360 0.05 . 2 . . . A 26 ASN HD21 . 25865 1 235 . 1 1 26 26 ASN HD22 H 1 7.5500 0.05 . 2 . . . A 26 ASN HD22 . 25865 1 236 . 1 1 26 26 ASN CA C 13 55.6920 0.3 . 1 . . . A 26 ASN CA . 25865 1 237 . 1 1 26 26 ASN CB C 13 38.2360 0.3 . 1 . . . A 26 ASN CB . 25865 1 238 . 1 1 26 26 ASN N N 15 117.4000 0.3 . 1 . . . A 26 ASN N . 25865 1 239 . 1 1 26 26 ASN ND2 N 15 118.5780 0.3 . 1 . . . A 26 ASN ND2 . 25865 1 240 . 1 1 27 27 SER H H 1 6.8460 0.05 . 1 . . . A 27 SER H . 25865 1 241 . 1 1 27 27 SER HA H 1 4.2820 0.05 . 1 . . . A 27 SER HA . 25865 1 242 . 1 1 27 27 SER HB2 H 1 3.7540 0.05 . 2 . . . A 27 SER HB2 . 25865 1 243 . 1 1 27 27 SER HB3 H 1 3.6260 0.05 . 2 . . . A 27 SER HB3 . 25865 1 244 . 1 1 27 27 SER CA C 13 57.9830 0.3 . 1 . . . A 27 SER CA . 25865 1 245 . 1 1 27 27 SER CB C 13 64.0520 0.3 . 1 . . . A 27 SER CB . 25865 1 246 . 1 1 27 27 SER N N 15 111.9030 0.3 . 1 . . . A 27 SER N . 25865 1 247 . 1 1 28 28 LYS H H 1 7.7100 0.05 . 1 . . . A 28 LYS H . 25865 1 248 . 1 1 28 28 LYS HA H 1 4.1350 0.05 . 1 . . . A 28 LYS HA . 25865 1 249 . 1 1 28 28 LYS HB2 H 1 1.8700 0.05 . 2 . . . A 28 LYS HB2 . 25865 1 250 . 1 1 28 28 LYS HB3 H 1 0.9610 0.05 . 2 . . . A 28 LYS HB3 . 25865 1 251 . 1 1 28 28 LYS HG2 H 1 1.0200 0.05 . 2 . . . A 28 LYS HG2 . 25865 1 252 . 1 1 28 28 LYS HG3 H 1 0.8510 0.05 . 2 . . . A 28 LYS HG3 . 25865 1 253 . 1 1 28 28 LYS HD2 H 1 1.4500 0.05 . 2 . . . A 28 LYS HD2 . 25865 1 254 . 1 1 28 28 LYS HD3 H 1 1.4500 0.05 . 2 . . . A 28 LYS HD3 . 25865 1 255 . 1 1 28 28 LYS HE2 H 1 2.9400 0.05 . 2 . . . A 28 LYS HE2 . 25865 1 256 . 1 1 28 28 LYS HE3 H 1 2.9400 0.05 . 2 . . . A 28 LYS HE3 . 25865 1 257 . 1 1 28 28 LYS CA C 13 56.8380 0.3 . 1 . . . A 28 LYS CA . 25865 1 258 . 1 1 28 28 LYS CB C 13 28.3680 0.3 . 1 . . . A 28 LYS CB . 25865 1 259 . 1 1 28 28 LYS CG C 13 24.4000 0.3 . 1 . . . A 28 LYS CG . 25865 1 260 . 1 1 28 28 LYS CD C 13 29.3000 0.3 . 1 . . . A 28 LYS CD . 25865 1 261 . 1 1 28 28 LYS CE C 13 42.4000 0.3 . 1 . . . A 28 LYS CE . 25865 1 262 . 1 1 28 28 LYS N N 15 120.4940 0.3 . 1 . . . A 28 LYS N . 25865 1 263 . 1 1 29 29 THR H H 1 7.2470 0.05 . 1 . . . A 29 THR H . 25865 1 264 . 1 1 29 29 THR HA H 1 4.6800 0.05 . 1 . . . A 29 THR HA . 25865 1 265 . 1 1 29 29 THR HB H 1 4.0400 0.05 . 1 . . . A 29 THR HB . 25865 1 266 . 1 1 29 29 THR HG21 H 1 1.0280 0.05 . 1 . . . A 29 THR HG21 . 25865 1 267 . 1 1 29 29 THR HG22 H 1 1.0280 0.05 . 1 . . . A 29 THR HG21 . 25865 1 268 . 1 1 29 29 THR HG23 H 1 1.0280 0.05 . 1 . . . A 29 THR HG21 . 25865 1 269 . 1 1 29 29 THR CA C 13 60.4000 0.3 . 1 . . . A 29 THR CA . 25865 1 270 . 1 1 29 29 THR CB C 13 72.0000 0.3 . 1 . . . A 29 THR CB . 25865 1 271 . 1 1 29 29 THR CG2 C 13 21.5000 0.3 . 1 . . . A 29 THR CG2 . 25865 1 272 . 1 1 29 29 THR N N 15 110.4160 0.3 . 1 . . . A 29 THR N . 25865 1 273 . 1 1 30 30 THR H H 1 8.1170 0.05 . 1 . . . A 30 THR H . 25865 1 274 . 1 1 30 30 THR HA H 1 5.4570 0.05 . 1 . . . A 30 THR HA . 25865 1 275 . 1 1 30 30 THR HB H 1 4.0350 0.05 . 1 . . . A 30 THR HB . 25865 1 276 . 1 1 30 30 THR HG21 H 1 1.1400 0.05 . 1 . . . A 30 THR HG21 . 25865 1 277 . 1 1 30 30 THR HG22 H 1 1.1400 0.05 . 1 . . . A 30 THR HG21 . 25865 1 278 . 1 1 30 30 THR HG23 H 1 1.1400 0.05 . 1 . . . A 30 THR HG21 . 25865 1 279 . 1 1 30 30 THR CA C 13 59.6000 0.3 . 1 . . . A 30 THR CA . 25865 1 280 . 1 1 30 30 THR CB C 13 71.8000 0.3 . 1 . . . A 30 THR CB . 25865 1 281 . 1 1 30 30 THR CG2 C 13 22.7500 0.3 . 1 . . . A 30 THR CG2 . 25865 1 282 . 1 1 30 30 THR N N 15 112.2680 0.3 . 1 . . . A 30 THR N . 25865 1 283 . 1 1 31 31 THR H H 1 9.1180 0.05 . 1 . . . A 31 THR H . 25865 1 284 . 1 1 31 31 THR HA H 1 4.7580 0.05 . 1 . . . A 31 THR HA . 25865 1 285 . 1 1 31 31 THR HB H 1 4.4500 0.05 . 1 . . . A 31 THR HB . 25865 1 286 . 1 1 31 31 THR HG21 H 1 1.5700 0.05 . 1 . . . A 31 THR HG21 . 25865 1 287 . 1 1 31 31 THR HG22 H 1 1.5700 0.05 . 1 . . . A 31 THR HG21 . 25865 1 288 . 1 1 31 31 THR HG23 H 1 1.5700 0.05 . 1 . . . A 31 THR HG21 . 25865 1 289 . 1 1 31 31 THR CA C 13 59.4770 0.3 . 1 . . . A 31 THR CA . 25865 1 290 . 1 1 31 31 THR CB C 13 69.3750 0.3 . 1 . . . A 31 THR CB . 25865 1 291 . 1 1 31 31 THR CG2 C 13 20.3000 0.3 . 1 . . . A 31 THR CG2 . 25865 1 292 . 1 1 31 31 THR N N 15 115.6370 0.3 . 1 . . . A 31 THR N . 25865 1 293 . 1 1 32 32 TRP H H 1 8.7730 0.05 . 1 . . . A 32 TRP H . 25865 1 294 . 1 1 32 32 TRP HA H 1 5.1800 0.05 . 1 . . . A 32 TRP HA . 25865 1 295 . 1 1 32 32 TRP HB2 H 1 3.6830 0.05 . 2 . . . A 32 TRP HB2 . 25865 1 296 . 1 1 32 32 TRP HB3 H 1 3.2080 0.05 . 2 . . . A 32 TRP HB3 . 25865 1 297 . 1 1 32 32 TRP HD1 H 1 7.3540 0.05 . 1 . . . A 32 TRP HD1 . 25865 1 298 . 1 1 32 32 TRP HE1 H 1 10.1310 0.05 . 1 . . . A 32 TRP HE1 . 25865 1 299 . 1 1 32 32 TRP HE3 H 1 8.1910 0.05 . 1 . . . A 32 TRP HE3 . 25865 1 300 . 1 1 32 32 TRP HZ2 H 1 7.1500 0.05 . 1 . . . A 32 TRP HZ2 . 25865 1 301 . 1 1 32 32 TRP HZ3 H 1 6.8580 0.05 . 1 . . . A 32 TRP HZ3 . 25865 1 302 . 1 1 32 32 TRP HH2 H 1 7.2660 0.05 . 1 . . . A 32 TRP HH2 . 25865 1 303 . 1 1 32 32 TRP CA C 13 58.4000 0.3 . 1 . . . A 32 TRP CA . 25865 1 304 . 1 1 32 32 TRP CB C 13 31.4040 0.3 . 1 . . . A 32 TRP CB . 25865 1 305 . 1 1 32 32 TRP CD1 C 13 124.3600 0.3 . 1 . . . A 32 TRP CD1 . 25865 1 306 . 1 1 32 32 TRP CE3 C 13 118.3000 0.3 . 1 . . . A 32 TRP CE3 . 25865 1 307 . 1 1 32 32 TRP CZ2 C 13 110.4000 0.3 . 1 . . . A 32 TRP CZ2 . 25865 1 308 . 1 1 32 32 TRP CZ3 C 13 118.8000 0.3 . 1 . . . A 32 TRP CZ3 . 25865 1 309 . 1 1 32 32 TRP CH2 C 13 120.7000 0.3 . 1 . . . A 32 TRP CH2 . 25865 1 310 . 1 1 32 32 TRP N N 15 126.5500 0.3 . 1 . . . A 32 TRP N . 25865 1 311 . 1 1 32 32 TRP NE1 N 15 129.6400 0.3 . 1 . . . A 32 TRP NE1 . 25865 1 312 . 1 1 33 33 SER H H 1 8.5970 0.05 . 1 . . . A 33 SER H . 25865 1 313 . 1 1 33 33 SER HA H 1 4.5400 0.05 . 1 . . . A 33 SER HA . 25865 1 314 . 1 1 33 33 SER HB2 H 1 3.7510 0.05 . 2 . . . A 33 SER HB2 . 25865 1 315 . 1 1 33 33 SER HB3 H 1 3.7350 0.05 . 2 . . . A 33 SER HB3 . 25865 1 316 . 1 1 33 33 SER CA C 13 58.3400 0.3 . 1 . . . A 33 SER CA . 25865 1 317 . 1 1 33 33 SER CB C 13 63.6600 0.3 . 1 . . . A 33 SER CB . 25865 1 318 . 1 1 33 33 SER N N 15 117.3950 0.3 . 1 . . . A 33 SER N . 25865 1 319 . 1 1 34 34 LYS H H 1 8.3560 0.05 . 1 . . . A 34 LYS H . 25865 1 320 . 1 1 34 34 LYS HA H 1 2.7200 0.05 . 1 . . . A 34 LYS HA . 25865 1 321 . 1 1 34 34 LYS HB2 H 1 1.3580 0.05 . 2 . . . A 34 LYS HB2 . 25865 1 322 . 1 1 34 34 LYS HB3 H 1 1.2620 0.05 . 2 . . . A 34 LYS HB3 . 25865 1 323 . 1 1 34 34 LYS HG2 H 1 1.0100 0.05 . 2 . . . A 34 LYS HG2 . 25865 1 324 . 1 1 34 34 LYS HG3 H 1 0.5910 0.05 . 2 . . . A 34 LYS HG3 . 25865 1 325 . 1 1 34 34 LYS HD2 H 1 1.5310 0.05 . 2 . . . A 34 LYS HD2 . 25865 1 326 . 1 1 34 34 LYS HD3 H 1 1.4780 0.05 . 2 . . . A 34 LYS HD3 . 25865 1 327 . 1 1 34 34 LYS HE2 H 1 2.8100 0.05 . 2 . . . A 34 LYS HE2 . 25865 1 328 . 1 1 34 34 LYS HE3 H 1 2.7640 0.05 . 2 . . . A 34 LYS HE3 . 25865 1 329 . 1 1 34 34 LYS CA C 13 54.5500 0.3 . 1 . . . A 34 LYS CA . 25865 1 330 . 1 1 34 34 LYS CB C 13 32.9200 0.3 . 1 . . . A 34 LYS CB . 25865 1 331 . 1 1 34 34 LYS CG C 13 24.4000 0.3 . 1 . . . A 34 LYS CG . 25865 1 332 . 1 1 34 34 LYS CD C 13 29.7000 0.3 . 1 . . . A 34 LYS CD . 25865 1 333 . 1 1 34 34 LYS CE C 13 42.0000 0.3 . 1 . . . A 34 LYS CE . 25865 1 334 . 1 1 34 34 LYS N N 15 130.2550 0.3 . 1 . . . A 34 LYS N . 25865 1 335 . 1 1 35 35 PRO HA H 1 4.0460 0.05 . 1 . . . A 35 PRO HA . 25865 1 336 . 1 1 35 35 PRO HB2 H 1 0.9570 0.05 . 2 . . . A 35 PRO HB2 . 25865 1 337 . 1 1 35 35 PRO HB3 H 1 0.8800 0.05 . 2 . . . A 35 PRO HB3 . 25865 1 338 . 1 1 35 35 PRO HG2 H 1 0.7320 0.05 . 2 . . . A 35 PRO HG2 . 25865 1 339 . 1 1 35 35 PRO HG3 H 1 0.0420 0.05 . 2 . . . A 35 PRO HG3 . 25865 1 340 . 1 1 35 35 PRO HD2 H 1 2.6640 0.05 . 2 . . . A 35 PRO HD2 . 25865 1 341 . 1 1 35 35 PRO HD3 H 1 2.5350 0.05 . 2 . . . A 35 PRO HD3 . 25865 1 342 . 1 1 35 35 PRO CA C 13 62.1490 0.3 . 1 . . . A 35 PRO CA . 25865 1 343 . 1 1 35 35 PRO CB C 13 31.4020 0.3 . 1 . . . A 35 PRO CB . 25865 1 344 . 1 1 35 35 PRO CG C 13 26.4000 0.3 . 1 . . . A 35 PRO CG . 25865 1 345 . 1 1 35 35 PRO CD C 13 50.1000 0.3 . 1 . . . A 35 PRO CD . 25865 1 346 . 1 1 36 36 THR H H 1 7.9200 0.05 . 1 . . . A 36 THR H . 25865 1 347 . 1 1 36 36 THR HA H 1 4.1320 0.05 . 1 . . . A 36 THR HA . 25865 1 348 . 1 1 36 36 THR HB H 1 4.0390 0.05 . 1 . . . A 36 THR HB . 25865 1 349 . 1 1 36 36 THR HG21 H 1 1.0650 0.05 . 1 . . . A 36 THR HG21 . 25865 1 350 . 1 1 36 36 THR HG22 H 1 1.0650 0.05 . 1 . . . A 36 THR HG21 . 25865 1 351 . 1 1 36 36 THR HG23 H 1 1.0650 0.05 . 1 . . . A 36 THR HG21 . 25865 1 352 . 1 1 36 36 THR CA C 13 61.0220 0.3 . 1 . . . A 36 THR CA . 25865 1 353 . 1 1 36 36 THR CB C 13 70.1110 0.3 . 1 . . . A 36 THR CB . 25865 1 354 . 1 1 36 36 THR CG2 C 13 21.5000 0.3 . 1 . . . A 36 THR CG2 . 25865 1 355 . 1 1 36 36 THR N N 15 114.6350 0.3 . 1 . . . A 36 THR N . 25865 1 356 . 1 1 37 37 MET H H 1 8.3350 0.05 . 1 . . . A 37 MET H . 25865 1 357 . 1 1 37 37 MET HA H 1 4.3800 0.05 . 1 . . . A 37 MET HA . 25865 1 358 . 1 1 37 37 MET HB2 H 1 2.0170 0.05 . 2 . . . A 37 MET HB2 . 25865 1 359 . 1 1 37 37 MET HB3 H 1 1.8900 0.05 . 2 . . . A 37 MET HB3 . 25865 1 360 . 1 1 37 37 MET HG2 H 1 2.4500 0.05 . 2 . . . A 37 MET HG2 . 25865 1 361 . 1 1 37 37 MET HG3 H 1 2.4400 0.05 . 2 . . . A 37 MET HG3 . 25865 1 362 . 1 1 37 37 MET CA C 13 55.3040 0.3 . 1 . . . A 37 MET CA . 25865 1 363 . 1 1 37 37 MET CB C 13 32.9310 0.3 . 1 . . . A 37 MET CB . 25865 1 364 . 1 1 37 37 MET CG C 13 31.6000 0.3 . 1 . . . A 37 MET CG . 25865 1 365 . 1 1 37 37 MET N N 15 123.4710 0.3 . 1 . . . A 37 MET N . 25865 1 366 . 1 1 38 38 GLN H H 1 8.3550 0.05 . 1 . . . A 38 GLN H . 25865 1 367 . 1 1 38 38 GLN HA H 1 4.3800 0.05 . 1 . . . A 38 GLN HA . 25865 1 368 . 1 1 38 38 GLN HB2 H 1 2.0630 0.05 . 2 . . . A 38 GLN HB2 . 25865 1 369 . 1 1 38 38 GLN HB3 H 1 1.9090 0.05 . 2 . . . A 38 GLN HB3 . 25865 1 370 . 1 1 38 38 GLN HG2 H 1 1.9500 0.05 . 2 . . . A 38 GLN HG2 . 25865 1 371 . 1 1 38 38 GLN HG3 H 1 1.9500 0.05 . 2 . . . A 38 GLN HG3 . 25865 1 372 . 1 1 38 38 GLN CA C 13 55.6760 0.3 . 1 . . . A 38 GLN CA . 25865 1 373 . 1 1 38 38 GLN CB C 13 29.8960 0.3 . 1 . . . A 38 GLN CB . 25865 1 374 . 1 1 38 38 GLN N N 15 123.0850 0.3 . 1 . . . A 38 GLN N . 25865 1 375 . 1 1 39 39 ASP H H 1 7.9670 0.05 . 1 . . . A 39 ASP H . 25865 1 376 . 1 1 39 39 ASP HA H 1 4.3300 0.05 . 1 . . . A 39 ASP HA . 25865 1 377 . 1 1 39 39 ASP HB2 H 1 2.6350 0.05 . 2 . . . A 39 ASP HB2 . 25865 1 378 . 1 1 39 39 ASP HB3 H 1 2.5200 0.05 . 2 . . . A 39 ASP HB3 . 25865 1 379 . 1 1 39 39 ASP CA C 13 56.0620 0.3 . 1 . . . A 39 ASP CA . 25865 1 380 . 1 1 39 39 ASP CB C 13 42.0430 0.3 . 1 . . . A 39 ASP CB . 25865 1 381 . 1 1 39 39 ASP N N 15 129.0120 0.3 . 1 . . . A 39 ASP N . 25865 1 382 . 2 2 8 8 PRO HB2 H 1 2.0000 0.05 . 2 . . . . 47 PRO HB2 . 25865 1 383 . 2 2 8 8 PRO HB3 H 1 2.2800 0.05 . 2 . . . . 47 PRO HB3 . 25865 1 384 . 2 2 8 8 PRO HG2 H 1 1.9000 0.05 . 2 . . . . 47 PRO HG2 . 25865 1 385 . 2 2 8 8 PRO HG3 H 1 1.7000 0.05 . 2 . . . . 47 PRO HG3 . 25865 1 386 . 2 2 8 8 PRO HD2 H 1 3.8300 0.05 . 2 . . . . 47 PRO HD2 . 25865 1 387 . 2 2 8 8 PRO HD3 H 1 3.5400 0.05 . 2 . . . . 47 PRO HD3 . 25865 1 388 . 2 2 9 9 PRO HB2 H 1 2.0000 0.05 . 2 . . . . 48 PRO HB2 . 25865 1 389 . 2 2 9 9 PRO HB3 H 1 2.2300 0.05 . 2 . . . . 48 PRO HB3 . 25865 1 390 . 2 2 9 9 PRO HG2 H 1 1.9600 0.05 . 2 . . . . 48 PRO HG2 . 25865 1 391 . 2 2 9 9 PRO HG3 H 1 1.9000 0.05 . 2 . . . . 48 PRO HG3 . 25865 1 392 . 2 2 9 9 PRO HD2 H 1 3.8300 0.05 . 2 . . . . 48 PRO HD2 . 25865 1 393 . 2 2 9 9 PRO HD3 H 1 3.5400 0.05 . 2 . . . . 48 PRO HD3 . 25865 1 394 . 2 2 11 11 TYR HA H 1 4.3400 0.05 . 1 . . . . 50 TYR HA . 25865 1 395 . 2 2 11 11 TYR HB2 H 1 2.9300 0.05 . 2 . . . . 50 TYR HB2 . 25865 1 396 . 2 2 11 11 TYR HB3 H 1 2.8700 0.05 . 2 . . . . 50 TYR HB3 . 25865 1 397 . 2 2 11 11 TYR HD1 H 1 7.0200 0.05 . 3 . . . . 50 TYR HD1 . 25865 1 398 . 2 2 11 11 TYR HD2 H 1 7.0200 0.05 . 3 . . . . 50 TYR HD2 . 25865 1 399 . 2 2 11 11 TYR HE1 H 1 6.7400 0.05 . 3 . . . . 50 TYR HE1 . 25865 1 400 . 2 2 11 11 TYR HE2 H 1 6.7400 0.05 . 3 . . . . 50 TYR HE2 . 25865 1 401 . 2 2 12 12 LYS HD2 H 1 1.6340 0.05 . 2 . . . . 51 LYS HD2 . 25865 1 402 . 2 2 12 12 LYS HE2 H 1 2.9460 0.05 . 2 . . . . 51 LYS HE2 . 25865 1 403 . 2 2 13 13 LEU HA H 1 4.3370 0.05 . 1 . . . . 52 LEU HA . 25865 1 404 . 2 2 13 13 LEU HB2 H 1 1.6800 0.05 . 2 . . . . 52 LEU HB2 . 25865 1 405 . 2 2 13 13 LEU HB3 H 1 1.6800 0.05 . 2 . . . . 52 LEU HB3 . 25865 1 406 . 2 2 13 13 LEU HG H 1 1.6040 0.05 . 1 . . . . 52 LEU HG . 25865 1 407 . 2 2 13 13 LEU HD11 H 1 0.9350 0.05 . 2 . . . . 52 LEU HD11 . 25865 1 408 . 2 2 13 13 LEU HD12 H 1 0.9350 0.05 . 2 . . . . 52 LEU HD11 . 25865 1 409 . 2 2 13 13 LEU HD13 H 1 0.9350 0.05 . 2 . . . . 52 LEU HD11 . 25865 1 410 . 2 2 13 13 LEU HD21 H 1 0.8860 0.05 . 2 . . . . 52 LEU HD21 . 25865 1 411 . 2 2 13 13 LEU HD22 H 1 0.8860 0.05 . 2 . . . . 52 LEU HD21 . 25865 1 412 . 2 2 13 13 LEU HD23 H 1 0.8860 0.05 . 2 . . . . 52 LEU HD21 . 25865 1 413 . 2 2 14 14 VAL HA H 1 4.0570 0.05 . 1 . . . . 53 VAL HA . 25865 1 414 . 2 2 14 14 VAL HB H 1 2.0240 0.05 . 1 . . . . 53 VAL HB . 25865 1 415 . 2 2 14 14 VAL HG11 H 1 0.9230 0.05 . 2 . . . . 53 VAL HG11 . 25865 1 416 . 2 2 14 14 VAL HG12 H 1 0.9230 0.05 . 2 . . . . 53 VAL HG11 . 25865 1 417 . 2 2 14 14 VAL HG13 H 1 0.9230 0.05 . 2 . . . . 53 VAL HG11 . 25865 1 418 . 2 2 14 14 VAL HG21 H 1 0.9230 0.05 . 2 . . . . 53 VAL HG21 . 25865 1 419 . 2 2 14 14 VAL HG22 H 1 0.9230 0.05 . 2 . . . . 53 VAL HG21 . 25865 1 420 . 2 2 14 14 VAL HG23 H 1 0.9230 0.05 . 2 . . . . 53 VAL HG21 . 25865 1 stop_ save_