data_25716 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25716 _Entry.Title ; PltL-holo ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-17 _Entry.Accession_date 2015-07-17 _Entry.Last_release_date 2015-09-14 _Entry.Original_release_date 2015-09-14 _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 _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 Matt Jaremko . J. . . 25716 2 D. Lee . John . . 25716 3 Michael Burkart . D. . . 25716 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' . 25716 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PltL . 25716 'peptidyl carrier protein' . 25716 pyoluteorin . 25716 pyrrole . 25716 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25716 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 402 25716 '15N chemical shifts' 92 25716 '1H chemical shifts' 683 25716 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 . . 2016-08-09 2015-07-17 update BMRB 'update entry citation' 25716 1 . . 2015-09-16 2015-07-17 original author 'original release' 25716 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25717 . 25716 PDB 2N5H 'BMRB Entry Tracking System' 25716 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25716 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26340431 _Citation.Full_citation . _Citation.Title ; Structure and Substrate Sequestration in the Pyoluteorin Type II Peptidyl Carrier Protein PltL ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 137 _Citation.Journal_issue 36 _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 11546 _Citation.Page_last 11549 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matt Jaremko . J. . . 25716 1 2 D. Lee . John . . 25716 1 3 Joris Beld . J. . . 25716 1 4 Stanley Opella . J. . . 25716 1 5 Michael Burkart . D. . . 25716 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25716 _Assembly.ID 1 _Assembly.Name 'pyoluteorin type II pep-tidyl carrier protein PltL, holo form' _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 entity_1 1 $entity_1 A . yes native no no . . . 25716 1 2 4'-PHOSPHOPANTETHEINE 2 $entity_PNS B . yes native no no . . . 25716 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25716 _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 ; MDGEEVKEKIRRYIMEDLIG PSAKEDELDDQTPLLEWGIL NSMNIVKLMVYIRDEMGVSI PSTHITGKYFKDLNAISRTV EQLKAESALE ; _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 90 _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 10653.210 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25716 1 2 2 ASP . 25716 1 3 3 GLY . 25716 1 4 4 GLU . 25716 1 5 5 GLU . 25716 1 6 6 VAL . 25716 1 7 7 LYS . 25716 1 8 8 GLU . 25716 1 9 9 LYS . 25716 1 10 10 ILE . 25716 1 11 11 ARG . 25716 1 12 12 ARG . 25716 1 13 13 TYR . 25716 1 14 14 ILE . 25716 1 15 15 MET . 25716 1 16 16 GLU . 25716 1 17 17 ASP . 25716 1 18 18 LEU . 25716 1 19 19 ILE . 25716 1 20 20 GLY . 25716 1 21 21 PRO . 25716 1 22 22 SER . 25716 1 23 23 ALA . 25716 1 24 24 LYS . 25716 1 25 25 GLU . 25716 1 26 26 ASP . 25716 1 27 27 GLU . 25716 1 28 28 LEU . 25716 1 29 29 ASP . 25716 1 30 30 ASP . 25716 1 31 31 GLN . 25716 1 32 32 THR . 25716 1 33 33 PRO . 25716 1 34 34 LEU . 25716 1 35 35 LEU . 25716 1 36 36 GLU . 25716 1 37 37 TRP . 25716 1 38 38 GLY . 25716 1 39 39 ILE . 25716 1 40 40 LEU . 25716 1 41 41 ASN . 25716 1 42 42 SER . 25716 1 43 43 MET . 25716 1 44 44 ASN . 25716 1 45 45 ILE . 25716 1 46 46 VAL . 25716 1 47 47 LYS . 25716 1 48 48 LEU . 25716 1 49 49 MET . 25716 1 50 50 VAL . 25716 1 51 51 TYR . 25716 1 52 52 ILE . 25716 1 53 53 ARG . 25716 1 54 54 ASP . 25716 1 55 55 GLU . 25716 1 56 56 MET . 25716 1 57 57 GLY . 25716 1 58 58 VAL . 25716 1 59 59 SER . 25716 1 60 60 ILE . 25716 1 61 61 PRO . 25716 1 62 62 SER . 25716 1 63 63 THR . 25716 1 64 64 HIS . 25716 1 65 65 ILE . 25716 1 66 66 THR . 25716 1 67 67 GLY . 25716 1 68 68 LYS . 25716 1 69 69 TYR . 25716 1 70 70 PHE . 25716 1 71 71 LYS . 25716 1 72 72 ASP . 25716 1 73 73 LEU . 25716 1 74 74 ASN . 25716 1 75 75 ALA . 25716 1 76 76 ILE . 25716 1 77 77 SER . 25716 1 78 78 ARG . 25716 1 79 79 THR . 25716 1 80 80 VAL . 25716 1 81 81 GLU . 25716 1 82 82 GLN . 25716 1 83 83 LEU . 25716 1 84 84 LYS . 25716 1 85 85 ALA . 25716 1 86 86 GLU . 25716 1 87 87 SER . 25716 1 88 88 ALA . 25716 1 89 89 LEU . 25716 1 90 90 GLU . 25716 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25716 1 . ASP 2 2 25716 1 . GLY 3 3 25716 1 . GLU 4 4 25716 1 . GLU 5 5 25716 1 . VAL 6 6 25716 1 . LYS 7 7 25716 1 . GLU 8 8 25716 1 . LYS 9 9 25716 1 . ILE 10 10 25716 1 . ARG 11 11 25716 1 . ARG 12 12 25716 1 . TYR 13 13 25716 1 . ILE 14 14 25716 1 . MET 15 15 25716 1 . GLU 16 16 25716 1 . ASP 17 17 25716 1 . LEU 18 18 25716 1 . ILE 19 19 25716 1 . GLY 20 20 25716 1 . PRO 21 21 25716 1 . SER 22 22 25716 1 . ALA 23 23 25716 1 . LYS 24 24 25716 1 . GLU 25 25 25716 1 . ASP 26 26 25716 1 . GLU 27 27 25716 1 . LEU 28 28 25716 1 . ASP 29 29 25716 1 . ASP 30 30 25716 1 . GLN 31 31 25716 1 . THR 32 32 25716 1 . PRO 33 33 25716 1 . LEU 34 34 25716 1 . LEU 35 35 25716 1 . GLU 36 36 25716 1 . TRP 37 37 25716 1 . GLY 38 38 25716 1 . ILE 39 39 25716 1 . LEU 40 40 25716 1 . ASN 41 41 25716 1 . SER 42 42 25716 1 . MET 43 43 25716 1 . ASN 44 44 25716 1 . ILE 45 45 25716 1 . VAL 46 46 25716 1 . LYS 47 47 25716 1 . LEU 48 48 25716 1 . MET 49 49 25716 1 . VAL 50 50 25716 1 . TYR 51 51 25716 1 . ILE 52 52 25716 1 . ARG 53 53 25716 1 . ASP 54 54 25716 1 . GLU 55 55 25716 1 . MET 56 56 25716 1 . GLY 57 57 25716 1 . VAL 58 58 25716 1 . SER 59 59 25716 1 . ILE 60 60 25716 1 . PRO 61 61 25716 1 . SER 62 62 25716 1 . THR 63 63 25716 1 . HIS 64 64 25716 1 . ILE 65 65 25716 1 . THR 66 66 25716 1 . GLY 67 67 25716 1 . LYS 68 68 25716 1 . TYR 69 69 25716 1 . PHE 70 70 25716 1 . LYS 71 71 25716 1 . ASP 72 72 25716 1 . LEU 73 73 25716 1 . ASN 74 74 25716 1 . ALA 75 75 25716 1 . ILE 76 76 25716 1 . SER 77 77 25716 1 . ARG 78 78 25716 1 . THR 79 79 25716 1 . VAL 80 80 25716 1 . GLU 81 81 25716 1 . GLN 82 82 25716 1 . LEU 83 83 25716 1 . LYS 84 84 25716 1 . ALA 85 85 25716 1 . GLU 86 86 25716 1 . SER 87 87 25716 1 . ALA 88 88 25716 1 . LEU 89 89 25716 1 . GLU 90 90 25716 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 25716 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name 4'-PHOSPHOPANTETHEINE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 358.348 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 25716 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 25716 2 PNS 'Three letter code' 25716 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PNS $chem_comp_PNS 25716 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 25716 _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 . 220664 plasmid . 'Pseudomonas fluorescens Pf-5' g-proteobacteria . . Bacteria . . . . . . . . . . . . . . . . 25716 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 25716 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet22b . . . 25716 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 25716 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/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 . _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 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 25716 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25716 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 25716 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 25716 PNS ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; InChI InChI 1.03 25716 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 25716 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 25716 PNS 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 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 25716 PNS '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25716 PNS 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 O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 25716 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 25716 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 25716 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 25716 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 25716 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 25716 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 25716 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 25716 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 25716 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 25716 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 25716 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 25716 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 25716 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 25716 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 25716 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 25716 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 25716 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 25716 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 25716 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 25716 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 25716 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 25716 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 25716 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 25716 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 25716 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 25716 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 25716 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 25716 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 25716 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 25716 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 25716 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 25716 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 25716 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 25716 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 25716 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 25716 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 25716 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 25716 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 25716 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 25716 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 25716 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 25716 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 25716 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 25716 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 25716 PNS 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 O23 P24 no N 1 . 25716 PNS 2 . SING O23 HOP1 no N 2 . 25716 PNS 3 . SING P24 O25 no N 3 . 25716 PNS 4 . DOUB P24 O26 no N 4 . 25716 PNS 5 . SING P24 O27 no N 5 . 25716 PNS 6 . SING O25 HOP2 no N 6 . 25716 PNS 7 . SING O27 C28 no N 7 . 25716 PNS 8 . SING C28 C29 no N 8 . 25716 PNS 9 . SING C28 H282 no N 9 . 25716 PNS 10 . SING C28 H281 no N 10 . 25716 PNS 11 . SING C29 C30 no N 11 . 25716 PNS 12 . SING C29 C31 no N 12 . 25716 PNS 13 . SING C29 C32 no N 13 . 25716 PNS 14 . SING C30 H303 no N 14 . 25716 PNS 15 . SING C30 H302 no N 15 . 25716 PNS 16 . SING C30 H301 no N 16 . 25716 PNS 17 . SING C31 H313 no N 17 . 25716 PNS 18 . SING C31 H312 no N 18 . 25716 PNS 19 . SING C31 H311 no N 19 . 25716 PNS 20 . SING C32 O33 no N 20 . 25716 PNS 21 . SING C32 C34 no N 21 . 25716 PNS 22 . SING C32 H32 no N 22 . 25716 PNS 23 . SING O33 H33 no N 23 . 25716 PNS 24 . DOUB C34 O35 no N 24 . 25716 PNS 25 . SING C34 N36 no N 25 . 25716 PNS 26 . SING N36 C37 no N 26 . 25716 PNS 27 . SING N36 H36 no N 27 . 25716 PNS 28 . SING C37 C38 no N 28 . 25716 PNS 29 . SING C37 H372 no N 29 . 25716 PNS 30 . SING C37 H371 no N 30 . 25716 PNS 31 . SING C38 C39 no N 31 . 25716 PNS 32 . SING C38 H382 no N 32 . 25716 PNS 33 . SING C38 H381 no N 33 . 25716 PNS 34 . DOUB C39 O40 no N 34 . 25716 PNS 35 . SING C39 N41 no N 35 . 25716 PNS 36 . SING N41 C42 no N 36 . 25716 PNS 37 . SING N41 H41 no N 37 . 25716 PNS 38 . SING C42 C43 no N 38 . 25716 PNS 39 . SING C42 H422 no N 39 . 25716 PNS 40 . SING C42 H421 no N 40 . 25716 PNS 41 . SING C43 S44 no N 41 . 25716 PNS 42 . SING C43 H431 no N 42 . 25716 PNS 43 . SING C43 H432 no N 43 . 25716 PNS 44 . SING S44 H44 no N 44 . 25716 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25716 _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 'potassium phosphate' 'natural abundance' . . 1 $entity_1 . . 50 . . mM . . . . 25716 1 2 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 25716 1 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 25716 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25716 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25716 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 25716 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 25716 1 pressure 1 . atm 25716 1 temperature 298.15 . K 25716 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25716 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25716 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25716 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25716 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25716 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25716 2 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 25716 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'VS 500' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25716 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25716 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'VS 800' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25716 _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 'VS 500' . 500 . . . 25716 1 2 spectrometer_2 Bruker 'Avance 600' . 600 . . . 25716 1 3 spectrometer_3 Varian 'VS 800' . 800 . . . 25716 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 25716 _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 . . . . . . . . . . . . . . . . . . . . . 25716 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 1 10 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25716 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 25716 _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 H 1 DSS 'methyl carbons' . . . . ppm 0 internal indirect 1 . . . . . 25716 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 25716 _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 3 '3D CBCA(CO)NH' . . . 25716 1 4 '3D HNCO' . . . 25716 1 5 '3D HNCACB' . . . 25716 1 6 '3D HCCH-TOCSY' . . . 25716 1 8 '3D 1H-13C NOESY aliphatic' . . . 25716 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 2 2 ASP HA H 1 4.704 0.004 . . . . . A 2 ASP HA . 25716 1 2 . 1 1 2 2 ASP HB2 H 1 2.771 0.006 . . . . . A 2 ASP HB2 . 25716 1 3 . 1 1 2 2 ASP HB3 H 1 2.771 0.006 . . . . . A 2 ASP HB3 . 25716 1 4 . 1 1 2 2 ASP C C 13 173.822 0.000 . . . . . A 2 ASP C . 25716 1 5 . 1 1 2 2 ASP CA C 13 54.130 0.004 . . . . . A 2 ASP CA . 25716 1 6 . 1 1 2 2 ASP CB C 13 41.601 0.029 . . . . . A 2 ASP CB . 25716 1 7 . 1 1 3 3 GLY H H 1 8.712 0.005 . . . . . A 3 GLY H . 25716 1 8 . 1 1 3 3 GLY HA2 H 1 3.986 0.004 . . . . . A 3 GLY HA2 . 25716 1 9 . 1 1 3 3 GLY HA3 H 1 3.797 0.006 . . . . . A 3 GLY HA3 . 25716 1 10 . 1 1 3 3 GLY C C 13 172.786 0.000 . . . . . A 3 GLY C . 25716 1 11 . 1 1 3 3 GLY CA C 13 46.704 0.027 . . . . . A 3 GLY CA . 25716 1 12 . 1 1 3 3 GLY N N 15 109.376 0.012 . . . . . A 3 GLY N . 25716 1 13 . 1 1 4 4 GLU H H 1 8.280 0.005 . . . . . A 4 GLU H . 25716 1 14 . 1 1 4 4 GLU HA H 1 4.207 0.003 . . . . . A 4 GLU HA . 25716 1 15 . 1 1 4 4 GLU HB2 H 1 2.113 0.002 . . . . . A 4 GLU HB2 . 25716 1 16 . 1 1 4 4 GLU HB3 H 1 2.061 0.003 . . . . . A 4 GLU HB3 . 25716 1 17 . 1 1 4 4 GLU HG2 H 1 2.331 0.001 . . . . . A 4 GLU HG2 . 25716 1 18 . 1 1 4 4 GLU HG3 H 1 2.255 0.002 . . . . . A 4 GLU HG3 . 25716 1 19 . 1 1 4 4 GLU C C 13 175.198 0.000 . . . . . A 4 GLU C . 25716 1 20 . 1 1 4 4 GLU CA C 13 58.159 0.086 . . . . . A 4 GLU CA . 25716 1 21 . 1 1 4 4 GLU CB C 13 29.793 0.026 . . . . . A 4 GLU CB . 25716 1 22 . 1 1 4 4 GLU CG C 13 36.493 0.037 . . . . . A 4 GLU CG . 25716 1 23 . 1 1 4 4 GLU N N 15 120.623 0.023 . . . . . A 4 GLU N . 25716 1 24 . 1 1 5 5 GLU H H 1 8.254 0.002 . . . . . A 5 GLU H . 25716 1 25 . 1 1 5 5 GLU HA H 1 4.173 0.004 . . . . . A 5 GLU HA . 25716 1 26 . 1 1 5 5 GLU HB2 H 1 2.111 0.000 . . . . . A 5 GLU HB2 . 25716 1 27 . 1 1 5 5 GLU HB3 H 1 2.111 0.000 . . . . . A 5 GLU HB3 . 25716 1 28 . 1 1 5 5 GLU HG2 H 1 2.389 0.005 . . . . . A 5 GLU HG2 . 25716 1 29 . 1 1 5 5 GLU HG3 H 1 2.389 0.005 . . . . . A 5 GLU HG3 . 25716 1 30 . 1 1 5 5 GLU C C 13 175.720 0.000 . . . . . A 5 GLU C . 25716 1 31 . 1 1 5 5 GLU CA C 13 58.648 0.018 . . . . . A 5 GLU CA . 25716 1 32 . 1 1 5 5 GLU CB C 13 29.819 0.000 . . . . . A 5 GLU CB . 25716 1 33 . 1 1 5 5 GLU CG C 13 36.423 0.000 . . . . . A 5 GLU CG . 25716 1 34 . 1 1 5 5 GLU N N 15 121.684 0.001 . . . . . A 5 GLU N . 25716 1 35 . 1 1 6 6 VAL H H 1 8.137 0.007 . . . . . A 6 VAL H . 25716 1 36 . 1 1 6 6 VAL HA H 1 3.594 0.008 . . . . . A 6 VAL HA . 25716 1 37 . 1 1 6 6 VAL HB H 1 2.219 0.003 . . . . . A 6 VAL HB . 25716 1 38 . 1 1 6 6 VAL HG11 H 1 1.055 0.005 . . . . . A 6 VAL HG11 . 25716 1 39 . 1 1 6 6 VAL HG12 H 1 1.055 0.005 . . . . . A 6 VAL HG12 . 25716 1 40 . 1 1 6 6 VAL HG13 H 1 1.055 0.005 . . . . . A 6 VAL HG13 . 25716 1 41 . 1 1 6 6 VAL HG21 H 1 0.953 0.006 . . . . . A 6 VAL HG21 . 25716 1 42 . 1 1 6 6 VAL HG22 H 1 0.953 0.006 . . . . . A 6 VAL HG22 . 25716 1 43 . 1 1 6 6 VAL HG23 H 1 0.953 0.006 . . . . . A 6 VAL HG23 . 25716 1 44 . 1 1 6 6 VAL C C 13 174.638 0.000 . . . . . A 6 VAL C . 25716 1 45 . 1 1 6 6 VAL CA C 13 66.621 0.030 . . . . . A 6 VAL CA . 25716 1 46 . 1 1 6 6 VAL CB C 13 32.041 0.060 . . . . . A 6 VAL CB . 25716 1 47 . 1 1 6 6 VAL CG1 C 13 22.769 0.098 . . . . . A 6 VAL CG1 . 25716 1 48 . 1 1 6 6 VAL CG2 C 13 21.624 0.042 . . . . . A 6 VAL CG2 . 25716 1 49 . 1 1 6 6 VAL N N 15 120.195 0.015 . . . . . A 6 VAL N . 25716 1 50 . 1 1 7 7 LYS H H 1 8.099 0.006 . . . . . A 7 LYS H . 25716 1 51 . 1 1 7 7 LYS HA H 1 3.776 0.007 . . . . . A 7 LYS HA . 25716 1 52 . 1 1 7 7 LYS HB2 H 1 1.930 0.006 . . . . . A 7 LYS HB2 . 25716 1 53 . 1 1 7 7 LYS HB3 H 1 1.861 0.004 . . . . . A 7 LYS HB3 . 25716 1 54 . 1 1 7 7 LYS HG2 H 1 1.403 0.003 . . . . . A 7 LYS HG2 . 25716 1 55 . 1 1 7 7 LYS HG3 H 1 1.403 0.003 . . . . . A 7 LYS HG3 . 25716 1 56 . 1 1 7 7 LYS HD2 H 1 1.739 0.007 . . . . . A 7 LYS HD2 . 25716 1 57 . 1 1 7 7 LYS HD3 H 1 1.667 0.002 . . . . . A 7 LYS HD3 . 25716 1 58 . 1 1 7 7 LYS HE2 H 1 2.917 0.002 . . . . . A 7 LYS HE2 . 25716 1 59 . 1 1 7 7 LYS HE3 H 1 2.882 0.002 . . . . . A 7 LYS HE3 . 25716 1 60 . 1 1 7 7 LYS C C 13 175.192 0.000 . . . . . A 7 LYS C . 25716 1 61 . 1 1 7 7 LYS CA C 13 60.903 0.032 . . . . . A 7 LYS CA . 25716 1 62 . 1 1 7 7 LYS CB C 13 32.251 0.041 . . . . . A 7 LYS CB . 25716 1 63 . 1 1 7 7 LYS CG C 13 25.097 0.053 . . . . . A 7 LYS CG . 25716 1 64 . 1 1 7 7 LYS CD C 13 29.388 0.081 . . . . . A 7 LYS CD . 25716 1 65 . 1 1 7 7 LYS CE C 13 41.608 0.050 . . . . . A 7 LYS CE . 25716 1 66 . 1 1 7 7 LYS N N 15 118.688 0.005 . . . . . A 7 LYS N . 25716 1 67 . 1 1 8 8 GLU H H 1 7.875 0.006 . . . . . A 8 GLU H . 25716 1 68 . 1 1 8 8 GLU HA H 1 4.188 0.008 . . . . . A 8 GLU HA . 25716 1 69 . 1 1 8 8 GLU HB2 H 1 2.131 0.003 . . . . . A 8 GLU HB2 . 25716 1 70 . 1 1 8 8 GLU HB3 H 1 2.067 0.001 . . . . . A 8 GLU HB3 . 25716 1 71 . 1 1 8 8 GLU HG2 H 1 2.392 0.003 . . . . . A 8 GLU HG2 . 25716 1 72 . 1 1 8 8 GLU HG3 H 1 2.369 0.003 . . . . . A 8 GLU HG3 . 25716 1 73 . 1 1 8 8 GLU C C 13 176.405 0.000 . . . . . A 8 GLU C . 25716 1 74 . 1 1 8 8 GLU CA C 13 58.635 0.067 . . . . . A 8 GLU CA . 25716 1 75 . 1 1 8 8 GLU CB C 13 29.149 0.007 . . . . . A 8 GLU CB . 25716 1 76 . 1 1 8 8 GLU CG C 13 35.489 0.028 . . . . . A 8 GLU CG . 25716 1 77 . 1 1 8 8 GLU N N 15 117.138 0.004 . . . . . A 8 GLU N . 25716 1 78 . 1 1 9 9 LYS H H 1 8.102 0.007 . . . . . A 9 LYS H . 25716 1 79 . 1 1 9 9 LYS HA H 1 4.072 0.003 . . . . . A 9 LYS HA . 25716 1 80 . 1 1 9 9 LYS HB2 H 1 2.145 0.008 . . . . . A 9 LYS HB2 . 25716 1 81 . 1 1 9 9 LYS HB3 H 1 1.981 0.005 . . . . . A 9 LYS HB3 . 25716 1 82 . 1 1 9 9 LYS HG2 H 1 1.762 0.006 . . . . . A 9 LYS HG2 . 25716 1 83 . 1 1 9 9 LYS HG3 H 1 1.522 0.004 . . . . . A 9 LYS HG3 . 25716 1 84 . 1 1 9 9 LYS HD2 H 1 1.685 0.007 . . . . . A 9 LYS HD2 . 25716 1 85 . 1 1 9 9 LYS HD3 H 1 1.685 0.007 . . . . . A 9 LYS HD3 . 25716 1 86 . 1 1 9 9 LYS HE2 H 1 2.978 0.010 . . . . . A 9 LYS HE2 . 25716 1 87 . 1 1 9 9 LYS HE3 H 1 2.978 0.010 . . . . . A 9 LYS HE3 . 25716 1 88 . 1 1 9 9 LYS C C 13 177.376 0.000 . . . . . A 9 LYS C . 25716 1 89 . 1 1 9 9 LYS CA C 13 59.994 0.028 . . . . . A 9 LYS CA . 25716 1 90 . 1 1 9 9 LYS CB C 13 32.471 0.022 . . . . . A 9 LYS CB . 25716 1 91 . 1 1 9 9 LYS CG C 13 26.331 0.039 . . . . . A 9 LYS CG . 25716 1 92 . 1 1 9 9 LYS CD C 13 29.718 0.025 . . . . . A 9 LYS CD . 25716 1 93 . 1 1 9 9 LYS CE C 13 42.011 0.014 . . . . . A 9 LYS CE . 25716 1 94 . 1 1 9 9 LYS N N 15 119.639 0.003 . . . . . A 9 LYS N . 25716 1 95 . 1 1 10 10 ILE H H 1 8.210 0.010 . . . . . A 10 ILE H . 25716 1 96 . 1 1 10 10 ILE HA H 1 3.713 0.011 . . . . . A 10 ILE HA . 25716 1 97 . 1 1 10 10 ILE HB H 1 1.922 0.003 . . . . . A 10 ILE HB . 25716 1 98 . 1 1 10 10 ILE HG12 H 1 1.988 0.005 . . . . . A 10 ILE HG12 . 25716 1 99 . 1 1 10 10 ILE HG13 H 1 1.040 0.004 . . . . . A 10 ILE HG13 . 25716 1 100 . 1 1 10 10 ILE HG21 H 1 0.924 0.006 . . . . . A 10 ILE HG21 . 25716 1 101 . 1 1 10 10 ILE HG22 H 1 0.924 0.006 . . . . . A 10 ILE HG22 . 25716 1 102 . 1 1 10 10 ILE HG23 H 1 0.924 0.006 . . . . . A 10 ILE HG23 . 25716 1 103 . 1 1 10 10 ILE HD11 H 1 0.796 0.005 . . . . . A 10 ILE HD11 . 25716 1 104 . 1 1 10 10 ILE HD12 H 1 0.796 0.005 . . . . . A 10 ILE HD12 . 25716 1 105 . 1 1 10 10 ILE HD13 H 1 0.796 0.005 . . . . . A 10 ILE HD13 . 25716 1 106 . 1 1 10 10 ILE C C 13 174.153 0.000 . . . . . A 10 ILE C . 25716 1 107 . 1 1 10 10 ILE CA C 13 65.549 0.058 . . . . . A 10 ILE CA . 25716 1 108 . 1 1 10 10 ILE CB C 13 37.522 0.019 . . . . . A 10 ILE CB . 25716 1 109 . 1 1 10 10 ILE CG1 C 13 29.741 0.031 . . . . . A 10 ILE CG1 . 25716 1 110 . 1 1 10 10 ILE CG2 C 13 18.182 0.028 . . . . . A 10 ILE CG2 . 25716 1 111 . 1 1 10 10 ILE CD1 C 13 13.832 0.041 . . . . . A 10 ILE CD1 . 25716 1 112 . 1 1 10 10 ILE N N 15 119.456 0.009 . . . . . A 10 ILE N . 25716 1 113 . 1 1 11 11 ARG H H 1 8.851 0.007 . . . . . A 11 ARG H . 25716 1 114 . 1 1 11 11 ARG HA H 1 3.608 0.004 . . . . . A 11 ARG HA . 25716 1 115 . 1 1 11 11 ARG HB2 H 1 2.013 0.003 . . . . . A 11 ARG HB2 . 25716 1 116 . 1 1 11 11 ARG HB3 H 1 1.947 0.004 . . . . . A 11 ARG HB3 . 25716 1 117 . 1 1 11 11 ARG HG2 H 1 1.516 0.004 . . . . . A 11 ARG HG2 . 25716 1 118 . 1 1 11 11 ARG HG3 H 1 1.450 0.003 . . . . . A 11 ARG HG3 . 25716 1 119 . 1 1 11 11 ARG HD2 H 1 3.292 0.003 . . . . . A 11 ARG HD2 . 25716 1 120 . 1 1 11 11 ARG HD3 H 1 3.183 0.003 . . . . . A 11 ARG HD3 . 25716 1 121 . 1 1 11 11 ARG HE H 1 7.059 0.006 . . . . . A 11 ARG HE . 25716 1 122 . 1 1 11 11 ARG HH11 H 1 7.629 0.000 . . . . . A 11 ARG HH11 . 25716 1 123 . 1 1 11 11 ARG HH12 H 1 7.744 0.000 . . . . . A 11 ARG HH12 . 25716 1 124 . 1 1 11 11 ARG C C 13 174.925 0.000 . . . . . A 11 ARG C . 25716 1 125 . 1 1 11 11 ARG CA C 13 60.617 0.061 . . . . . A 11 ARG CA . 25716 1 126 . 1 1 11 11 ARG CB C 13 30.480 0.055 . . . . . A 11 ARG CB . 25716 1 127 . 1 1 11 11 ARG CG C 13 27.611 0.026 . . . . . A 11 ARG CG . 25716 1 128 . 1 1 11 11 ARG CD C 13 42.913 0.029 . . . . . A 11 ARG CD . 25716 1 129 . 1 1 11 11 ARG N N 15 121.172 0.007 . . . . . A 11 ARG N . 25716 1 130 . 1 1 12 12 ARG H H 1 8.126 0.004 . . . . . A 12 ARG H . 25716 1 131 . 1 1 12 12 ARG HA H 1 3.935 0.004 . . . . . A 12 ARG HA . 25716 1 132 . 1 1 12 12 ARG HB2 H 1 1.960 0.000 . . . . . A 12 ARG HB2 . 25716 1 133 . 1 1 12 12 ARG HB3 H 1 1.898 0.002 . . . . . A 12 ARG HB3 . 25716 1 134 . 1 1 12 12 ARG HG2 H 1 1.780 0.001 . . . . . A 12 ARG HG2 . 25716 1 135 . 1 1 12 12 ARG HG3 H 1 1.641 0.004 . . . . . A 12 ARG HG3 . 25716 1 136 . 1 1 12 12 ARG HD2 H 1 3.216 0.002 . . . . . A 12 ARG HD2 . 25716 1 137 . 1 1 12 12 ARG HD3 H 1 3.216 0.002 . . . . . A 12 ARG HD3 . 25716 1 138 . 1 1 12 12 ARG HH11 H 1 7.502 0.000 . . . . . A 12 ARG HH11 . 25716 1 139 . 1 1 12 12 ARG HH12 H 1 7.608 0.000 . . . . . A 12 ARG HH12 . 25716 1 140 . 1 1 12 12 ARG C C 13 174.817 0.000 . . . . . A 12 ARG C . 25716 1 141 . 1 1 12 12 ARG CA C 13 59.162 0.045 . . . . . A 12 ARG CA . 25716 1 142 . 1 1 12 12 ARG CB C 13 29.476 0.025 . . . . . A 12 ARG CB . 25716 1 143 . 1 1 12 12 ARG CG C 13 26.958 0.070 . . . . . A 12 ARG CG . 25716 1 144 . 1 1 12 12 ARG CD C 13 43.073 0.050 . . . . . A 12 ARG CD . 25716 1 145 . 1 1 12 12 ARG N N 15 116.578 0.022 . . . . . A 12 ARG N . 25716 1 146 . 1 1 13 13 TYR H H 1 7.758 0.011 . . . . . A 13 TYR H . 25716 1 147 . 1 1 13 13 TYR HA H 1 4.047 0.004 . . . . . A 13 TYR HA . 25716 1 148 . 1 1 13 13 TYR HB2 H 1 2.513 0.003 . . . . . A 13 TYR HB2 . 25716 1 149 . 1 1 13 13 TYR HB3 H 1 2.472 0.004 . . . . . A 13 TYR HB3 . 25716 1 150 . 1 1 13 13 TYR HD1 H 1 6.410 0.006 . . . . . A 13 TYR HD1 . 25716 1 151 . 1 1 13 13 TYR HD2 H 1 6.410 0.006 . . . . . A 13 TYR HD2 . 25716 1 152 . 1 1 13 13 TYR HE1 H 1 6.374 0.007 . . . . . A 13 TYR HE1 . 25716 1 153 . 1 1 13 13 TYR HE2 H 1 6.374 0.007 . . . . . A 13 TYR HE2 . 25716 1 154 . 1 1 13 13 TYR C C 13 175.273 0.000 . . . . . A 13 TYR C . 25716 1 155 . 1 1 13 13 TYR CA C 13 61.856 0.032 . . . . . A 13 TYR CA . 25716 1 156 . 1 1 13 13 TYR CB C 13 38.459 0.068 . . . . . A 13 TYR CB . 25716 1 157 . 1 1 13 13 TYR CD1 C 13 132.475 0.079 . . . . . A 13 TYR CD1 . 25716 1 158 . 1 1 13 13 TYR CE1 C 13 118.154 0.083 . . . . . A 13 TYR CE1 . 25716 1 159 . 1 1 13 13 TYR N N 15 119.994 0.025 . . . . . A 13 TYR N . 25716 1 160 . 1 1 14 14 ILE H H 1 8.464 0.010 . . . . . A 14 ILE H . 25716 1 161 . 1 1 14 14 ILE HA H 1 3.239 0.012 . . . . . A 14 ILE HA . 25716 1 162 . 1 1 14 14 ILE HB H 1 1.874 0.005 . . . . . A 14 ILE HB . 25716 1 163 . 1 1 14 14 ILE HG12 H 1 2.181 0.004 . . . . . A 14 ILE HG12 . 25716 1 164 . 1 1 14 14 ILE HG13 H 1 0.888 0.003 . . . . . A 14 ILE HG13 . 25716 1 165 . 1 1 14 14 ILE HG21 H 1 0.768 0.000 . . . . . A 14 ILE HG21 . 25716 1 166 . 1 1 14 14 ILE HG22 H 1 0.768 0.000 . . . . . A 14 ILE HG22 . 25716 1 167 . 1 1 14 14 ILE HG23 H 1 0.768 0.000 . . . . . A 14 ILE HG23 . 25716 1 168 . 1 1 14 14 ILE HD11 H 1 0.796 0.002 . . . . . A 14 ILE HD11 . 25716 1 169 . 1 1 14 14 ILE HD12 H 1 0.796 0.002 . . . . . A 14 ILE HD12 . 25716 1 170 . 1 1 14 14 ILE HD13 H 1 0.796 0.002 . . . . . A 14 ILE HD13 . 25716 1 171 . 1 1 14 14 ILE C C 13 175.425 0.000 . . . . . A 14 ILE C . 25716 1 172 . 1 1 14 14 ILE CA C 13 65.826 0.024 . . . . . A 14 ILE CA . 25716 1 173 . 1 1 14 14 ILE CB C 13 37.782 0.011 . . . . . A 14 ILE CB . 25716 1 174 . 1 1 14 14 ILE CG1 C 13 29.434 0.051 . . . . . A 14 ILE CG1 . 25716 1 175 . 1 1 14 14 ILE CG2 C 13 17.367 0.054 . . . . . A 14 ILE CG2 . 25716 1 176 . 1 1 14 14 ILE CD1 C 13 14.420 0.058 . . . . . A 14 ILE CD1 . 25716 1 177 . 1 1 14 14 ILE N N 15 117.754 0.007 . . . . . A 14 ILE N . 25716 1 178 . 1 1 15 15 MET H H 1 8.265 0.010 . . . . . A 15 MET H . 25716 1 179 . 1 1 15 15 MET HA H 1 3.939 0.002 . . . . . A 15 MET HA . 25716 1 180 . 1 1 15 15 MET HB2 H 1 2.102 0.004 . . . . . A 15 MET HB2 . 25716 1 181 . 1 1 15 15 MET HB3 H 1 2.102 0.004 . . . . . A 15 MET HB3 . 25716 1 182 . 1 1 15 15 MET HG2 H 1 2.720 0.006 . . . . . A 15 MET HG2 . 25716 1 183 . 1 1 15 15 MET HG3 H 1 2.434 0.003 . . . . . A 15 MET HG3 . 25716 1 184 . 1 1 15 15 MET HE1 H 1 2.023 0.007 . . . . . A 15 MET HE1 . 25716 1 185 . 1 1 15 15 MET HE2 H 1 2.023 0.007 . . . . . A 15 MET HE2 . 25716 1 186 . 1 1 15 15 MET HE3 H 1 2.023 0.007 . . . . . A 15 MET HE3 . 25716 1 187 . 1 1 15 15 MET C C 13 174.676 0.000 . . . . . A 15 MET C . 25716 1 188 . 1 1 15 15 MET CA C 13 59.276 0.062 . . . . . A 15 MET CA . 25716 1 189 . 1 1 15 15 MET CB C 13 32.885 0.056 . . . . . A 15 MET CB . 25716 1 190 . 1 1 15 15 MET CG C 13 32.263 0.014 . . . . . A 15 MET CG . 25716 1 191 . 1 1 15 15 MET CE C 13 16.371 0.010 . . . . . A 15 MET CE . 25716 1 192 . 1 1 15 15 MET N N 15 116.173 0.004 . . . . . A 15 MET N . 25716 1 193 . 1 1 16 16 GLU H H 1 8.619 0.005 . . . . . A 16 GLU H . 25716 1 194 . 1 1 16 16 GLU HA H 1 3.980 0.004 . . . . . A 16 GLU HA . 25716 1 195 . 1 1 16 16 GLU HB2 H 1 1.981 0.009 . . . . . A 16 GLU HB2 . 25716 1 196 . 1 1 16 16 GLU HB3 H 1 1.850 0.004 . . . . . A 16 GLU HB3 . 25716 1 197 . 1 1 16 16 GLU HG2 H 1 2.421 0.002 . . . . . A 16 GLU HG2 . 25716 1 198 . 1 1 16 16 GLU HG3 H 1 2.180 0.006 . . . . . A 16 GLU HG3 . 25716 1 199 . 1 1 16 16 GLU C C 13 175.158 0.000 . . . . . A 16 GLU C . 25716 1 200 . 1 1 16 16 GLU CA C 13 58.767 0.028 . . . . . A 16 GLU CA . 25716 1 201 . 1 1 16 16 GLU CB C 13 30.078 0.045 . . . . . A 16 GLU CB . 25716 1 202 . 1 1 16 16 GLU CG C 13 36.708 0.020 . . . . . A 16 GLU CG . 25716 1 203 . 1 1 16 16 GLU N N 15 116.398 0.006 . . . . . A 16 GLU N . 25716 1 204 . 1 1 17 17 ASP H H 1 8.119 0.010 . . . . . A 17 ASP H . 25716 1 205 . 1 1 17 17 ASP HA H 1 4.591 0.003 . . . . . A 17 ASP HA . 25716 1 206 . 1 1 17 17 ASP HB2 H 1 1.783 0.002 . . . . . A 17 ASP HB2 . 25716 1 207 . 1 1 17 17 ASP HB3 H 1 1.783 0.002 . . . . . A 17 ASP HB3 . 25716 1 208 . 1 1 17 17 ASP C C 13 174.240 0.000 . . . . . A 17 ASP C . 25716 1 209 . 1 1 17 17 ASP CA C 13 55.438 0.032 . . . . . A 17 ASP CA . 25716 1 210 . 1 1 17 17 ASP CB C 13 42.657 0.015 . . . . . A 17 ASP CB . 25716 1 211 . 1 1 17 17 ASP N N 15 116.973 0.010 . . . . . A 17 ASP N . 25716 1 212 . 1 1 18 18 LEU H H 1 7.162 0.008 . . . . . A 18 LEU H . 25716 1 213 . 1 1 18 18 LEU HA H 1 4.488 0.002 . . . . . A 18 LEU HA . 25716 1 214 . 1 1 18 18 LEU HB2 H 1 2.089 0.004 . . . . . A 18 LEU HB2 . 25716 1 215 . 1 1 18 18 LEU HB3 H 1 1.399 0.003 . . . . . A 18 LEU HB3 . 25716 1 216 . 1 1 18 18 LEU HG H 1 1.404 0.001 . . . . . A 18 LEU HG . 25716 1 217 . 1 1 18 18 LEU HD11 H 1 0.859 0.002 . . . . . A 18 LEU HD11 . 25716 1 218 . 1 1 18 18 LEU HD12 H 1 0.859 0.002 . . . . . A 18 LEU HD12 . 25716 1 219 . 1 1 18 18 LEU HD13 H 1 0.859 0.002 . . . . . A 18 LEU HD13 . 25716 1 220 . 1 1 18 18 LEU HD21 H 1 0.808 0.003 . . . . . A 18 LEU HD21 . 25716 1 221 . 1 1 18 18 LEU HD22 H 1 0.808 0.003 . . . . . A 18 LEU HD22 . 25716 1 222 . 1 1 18 18 LEU HD23 H 1 0.808 0.003 . . . . . A 18 LEU HD23 . 25716 1 223 . 1 1 18 18 LEU C C 13 175.062 0.000 . . . . . A 18 LEU C . 25716 1 224 . 1 1 18 18 LEU CA C 13 56.075 0.022 . . . . . A 18 LEU CA . 25716 1 225 . 1 1 18 18 LEU CB C 13 41.096 0.039 . . . . . A 18 LEU CB . 25716 1 226 . 1 1 18 18 LEU CG C 13 26.531 0.029 . . . . . A 18 LEU CG . 25716 1 227 . 1 1 18 18 LEU CD1 C 13 26.257 0.021 . . . . . A 18 LEU CD1 . 25716 1 228 . 1 1 18 18 LEU CD2 C 13 23.177 0.021 . . . . . A 18 LEU CD2 . 25716 1 229 . 1 1 18 18 LEU N N 15 115.667 0.008 . . . . . A 18 LEU N . 25716 1 230 . 1 1 19 19 ILE H H 1 8.017 0.008 . . . . . A 19 ILE H . 25716 1 231 . 1 1 19 19 ILE HA H 1 3.979 0.008 . . . . . A 19 ILE HA . 25716 1 232 . 1 1 19 19 ILE HB H 1 2.072 0.002 . . . . . A 19 ILE HB . 25716 1 233 . 1 1 19 19 ILE HG12 H 1 1.548 0.002 . . . . . A 19 ILE HG12 . 25716 1 234 . 1 1 19 19 ILE HG13 H 1 1.024 0.002 . . . . . A 19 ILE HG13 . 25716 1 235 . 1 1 19 19 ILE HG21 H 1 0.908 0.013 . . . . . A 19 ILE HG21 . 25716 1 236 . 1 1 19 19 ILE HG22 H 1 0.908 0.013 . . . . . A 19 ILE HG22 . 25716 1 237 . 1 1 19 19 ILE HG23 H 1 0.908 0.013 . . . . . A 19 ILE HG23 . 25716 1 238 . 1 1 19 19 ILE HD11 H 1 0.850 0.001 . . . . . A 19 ILE HD11 . 25716 1 239 . 1 1 19 19 ILE HD12 H 1 0.850 0.001 . . . . . A 19 ILE HD12 . 25716 1 240 . 1 1 19 19 ILE HD13 H 1 0.850 0.001 . . . . . A 19 ILE HD13 . 25716 1 241 . 1 1 19 19 ILE C C 13 174.557 0.000 . . . . . A 19 ILE C . 25716 1 242 . 1 1 19 19 ILE CA C 13 63.809 0.020 . . . . . A 19 ILE CA . 25716 1 243 . 1 1 19 19 ILE CB C 13 38.044 0.009 . . . . . A 19 ILE CB . 25716 1 244 . 1 1 19 19 ILE CG1 C 13 27.705 0.034 . . . . . A 19 ILE CG1 . 25716 1 245 . 1 1 19 19 ILE CG2 C 13 17.538 0.006 . . . . . A 19 ILE CG2 . 25716 1 246 . 1 1 19 19 ILE CD1 C 13 13.868 0.016 . . . . . A 19 ILE CD1 . 25716 1 247 . 1 1 19 19 ILE N N 15 120.763 0.017 . . . . . A 19 ILE N . 25716 1 248 . 1 1 20 20 GLY H H 1 8.126 0.006 . . . . . A 20 GLY H . 25716 1 249 . 1 1 20 20 GLY HA2 H 1 4.372 0.002 . . . . . A 20 GLY HA2 . 25716 1 250 . 1 1 20 20 GLY HA3 H 1 3.823 0.003 . . . . . A 20 GLY HA3 . 25716 1 251 . 1 1 20 20 GLY CA C 13 44.560 0.020 . . . . . A 20 GLY CA . 25716 1 252 . 1 1 20 20 GLY N N 15 108.619 0.001 . . . . . A 20 GLY N . 25716 1 253 . 1 1 21 21 PRO HA H 1 4.385 0.004 . . . . . A 21 PRO HA . 25716 1 254 . 1 1 21 21 PRO HB2 H 1 1.975 0.012 . . . . . A 21 PRO HB2 . 25716 1 255 . 1 1 21 21 PRO HB3 H 1 2.324 0.003 . . . . . A 21 PRO HB3 . 25716 1 256 . 1 1 21 21 PRO HG2 H 1 2.018 0.005 . . . . . A 21 PRO HG2 . 25716 1 257 . 1 1 21 21 PRO HG3 H 1 2.018 0.005 . . . . . A 21 PRO HG3 . 25716 1 258 . 1 1 21 21 PRO HD2 H 1 3.700 0.004 . . . . . A 21 PRO HD2 . 25716 1 259 . 1 1 21 21 PRO HD3 H 1 3.659 0.002 . . . . . A 21 PRO HD3 . 25716 1 260 . 1 1 21 21 PRO C C 13 174.855 0.000 . . . . . A 21 PRO C . 25716 1 261 . 1 1 21 21 PRO CA C 13 64.406 0.047 . . . . . A 21 PRO CA . 25716 1 262 . 1 1 21 21 PRO CB C 13 32.027 0.060 . . . . . A 21 PRO CB . 25716 1 263 . 1 1 21 21 PRO CG C 13 27.166 0.044 . . . . . A 21 PRO CG . 25716 1 264 . 1 1 21 21 PRO CD C 13 50.022 0.022 . . . . . A 21 PRO CD . 25716 1 265 . 1 1 22 22 SER H H 1 8.279 0.006 . . . . . A 22 SER H . 25716 1 266 . 1 1 22 22 SER HA H 1 4.394 0.002 . . . . . A 22 SER HA . 25716 1 267 . 1 1 22 22 SER HB2 H 1 3.927 0.001 . . . . . A 22 SER HB2 . 25716 1 268 . 1 1 22 22 SER HB3 H 1 3.837 0.002 . . . . . A 22 SER HB3 . 25716 1 269 . 1 1 22 22 SER C C 13 171.708 0.000 . . . . . A 22 SER C . 25716 1 270 . 1 1 22 22 SER CA C 13 58.871 0.035 . . . . . A 22 SER CA . 25716 1 271 . 1 1 22 22 SER CB C 13 63.473 0.027 . . . . . A 22 SER CB . 25716 1 272 . 1 1 22 22 SER N N 15 114.165 0.005 . . . . . A 22 SER N . 25716 1 273 . 1 1 23 23 ALA H H 1 8.040 0.011 . . . . . A 23 ALA H . 25716 1 274 . 1 1 23 23 ALA HA H 1 4.250 0.006 . . . . . A 23 ALA HA . 25716 1 275 . 1 1 23 23 ALA HB1 H 1 1.410 0.003 . . . . . A 23 ALA HB1 . 25716 1 276 . 1 1 23 23 ALA HB2 H 1 1.410 0.003 . . . . . A 23 ALA HB2 . 25716 1 277 . 1 1 23 23 ALA HB3 H 1 1.410 0.003 . . . . . A 23 ALA HB3 . 25716 1 278 . 1 1 23 23 ALA C C 13 174.903 0.000 . . . . . A 23 ALA C . 25716 1 279 . 1 1 23 23 ALA CA C 13 52.851 0.018 . . . . . A 23 ALA CA . 25716 1 280 . 1 1 23 23 ALA CB C 13 19.376 0.006 . . . . . A 23 ALA CB . 25716 1 281 . 1 1 23 23 ALA N N 15 125.151 0.017 . . . . . A 23 ALA N . 25716 1 282 . 1 1 24 24 LYS H H 1 8.306 0.005 . . . . . A 24 LYS H . 25716 1 283 . 1 1 24 24 LYS HA H 1 4.346 0.002 . . . . . A 24 LYS HA . 25716 1 284 . 1 1 24 24 LYS HB2 H 1 1.867 0.003 . . . . . A 24 LYS HB2 . 25716 1 285 . 1 1 24 24 LYS HB3 H 1 1.706 0.008 . . . . . A 24 LYS HB3 . 25716 1 286 . 1 1 24 24 LYS HG2 H 1 1.477 0.001 . . . . . A 24 LYS HG2 . 25716 1 287 . 1 1 24 24 LYS HG3 H 1 1.422 0.003 . . . . . A 24 LYS HG3 . 25716 1 288 . 1 1 24 24 LYS HD2 H 1 1.651 0.001 . . . . . A 24 LYS HD2 . 25716 1 289 . 1 1 24 24 LYS HD3 H 1 1.651 0.001 . . . . . A 24 LYS HD3 . 25716 1 290 . 1 1 24 24 LYS HE2 H 1 2.962 0.002 . . . . . A 24 LYS HE2 . 25716 1 291 . 1 1 24 24 LYS HE3 H 1 2.962 0.002 . . . . . A 24 LYS HE3 . 25716 1 292 . 1 1 24 24 LYS C C 13 174.522 0.000 . . . . . A 24 LYS C . 25716 1 293 . 1 1 24 24 LYS CA C 13 55.938 0.035 . . . . . A 24 LYS CA . 25716 1 294 . 1 1 24 24 LYS CB C 13 33.187 0.011 . . . . . A 24 LYS CB . 25716 1 295 . 1 1 24 24 LYS CG C 13 24.687 0.032 . . . . . A 24 LYS CG . 25716 1 296 . 1 1 24 24 LYS CD C 13 28.885 0.035 . . . . . A 24 LYS CD . 25716 1 297 . 1 1 24 24 LYS CE C 13 42.032 0.019 . . . . . A 24 LYS CE . 25716 1 298 . 1 1 24 24 LYS N N 15 120.823 0.014 . . . . . A 24 LYS N . 25716 1 299 . 1 1 25 25 GLU H H 1 8.569 0.005 . . . . . A 25 GLU H . 25716 1 300 . 1 1 25 25 GLU HA H 1 4.114 0.002 . . . . . A 25 GLU HA . 25716 1 301 . 1 1 25 25 GLU HB2 H 1 2.074 0.004 . . . . . A 25 GLU HB2 . 25716 1 302 . 1 1 25 25 GLU HB3 H 1 1.953 0.004 . . . . . A 25 GLU HB3 . 25716 1 303 . 1 1 25 25 GLU HG2 H 1 2.274 0.002 . . . . . A 25 GLU HG2 . 25716 1 304 . 1 1 25 25 GLU HG3 H 1 2.274 0.002 . . . . . A 25 GLU HG3 . 25716 1 305 . 1 1 25 25 GLU C C 13 173.808 0.000 . . . . . A 25 GLU C . 25716 1 306 . 1 1 25 25 GLU CA C 13 58.023 0.044 . . . . . A 25 GLU CA . 25716 1 307 . 1 1 25 25 GLU CB C 13 29.769 0.025 . . . . . A 25 GLU CB . 25716 1 308 . 1 1 25 25 GLU CG C 13 36.061 0.034 . . . . . A 25 GLU CG . 25716 1 309 . 1 1 25 25 GLU N N 15 121.186 0.008 . . . . . A 25 GLU N . 25716 1 310 . 1 1 26 26 ASP H H 1 8.139 0.008 . . . . . A 26 ASP H . 25716 1 311 . 1 1 26 26 ASP HA H 1 4.569 0.004 . . . . . A 26 ASP HA . 25716 1 312 . 1 1 26 26 ASP HB2 H 1 2.664 0.001 . . . . . A 26 ASP HB2 . 25716 1 313 . 1 1 26 26 ASP HB3 H 1 2.664 0.001 . . . . . A 26 ASP HB3 . 25716 1 314 . 1 1 26 26 ASP C C 13 173.265 0.000 . . . . . A 26 ASP C . 25716 1 315 . 1 1 26 26 ASP CA C 13 54.061 0.003 . . . . . A 26 ASP CA . 25716 1 316 . 1 1 26 26 ASP CB C 13 40.742 0.031 . . . . . A 26 ASP CB . 25716 1 317 . 1 1 26 26 ASP N N 15 117.111 0.013 . . . . . A 26 ASP N . 25716 1 318 . 1 1 27 27 GLU H H 1 7.859 0.005 . . . . . A 27 GLU H . 25716 1 319 . 1 1 27 27 GLU HA H 1 4.239 0.002 . . . . . A 27 GLU HA . 25716 1 320 . 1 1 27 27 GLU HB2 H 1 2.072 0.001 . . . . . A 27 GLU HB2 . 25716 1 321 . 1 1 27 27 GLU HB3 H 1 2.019 0.005 . . . . . A 27 GLU HB3 . 25716 1 322 . 1 1 27 27 GLU HG2 H 1 2.261 0.014 . . . . . A 27 GLU HG2 . 25716 1 323 . 1 1 27 27 GLU HG3 H 1 2.261 0.014 . . . . . A 27 GLU HG3 . 25716 1 324 . 1 1 27 27 GLU C C 13 172.838 0.000 . . . . . A 27 GLU C . 25716 1 325 . 1 1 27 27 GLU CA C 13 56.645 0.019 . . . . . A 27 GLU CA . 25716 1 326 . 1 1 27 27 GLU CB C 13 30.703 0.036 . . . . . A 27 GLU CB . 25716 1 327 . 1 1 27 27 GLU CG C 13 36.140 0.000 . . . . . A 27 GLU CG . 25716 1 328 . 1 1 27 27 GLU N N 15 118.932 0.004 . . . . . A 27 GLU N . 25716 1 329 . 1 1 28 28 LEU H H 1 7.671 0.007 . . . . . A 28 LEU H . 25716 1 330 . 1 1 28 28 LEU HA H 1 4.570 0.003 . . . . . A 28 LEU HA . 25716 1 331 . 1 1 28 28 LEU HB2 H 1 1.674 0.005 . . . . . A 28 LEU HB2 . 25716 1 332 . 1 1 28 28 LEU HB3 H 1 1.463 0.005 . . . . . A 28 LEU HB3 . 25716 1 333 . 1 1 28 28 LEU HG H 1 1.570 0.001 . . . . . A 28 LEU HG . 25716 1 334 . 1 1 28 28 LEU HD11 H 1 0.918 0.000 . . . . . A 28 LEU HD11 . 25716 1 335 . 1 1 28 28 LEU HD12 H 1 0.918 0.000 . . . . . A 28 LEU HD12 . 25716 1 336 . 1 1 28 28 LEU HD13 H 1 0.918 0.000 . . . . . A 28 LEU HD13 . 25716 1 337 . 1 1 28 28 LEU HD21 H 1 0.884 0.002 . . . . . A 28 LEU HD21 . 25716 1 338 . 1 1 28 28 LEU HD22 H 1 0.884 0.002 . . . . . A 28 LEU HD22 . 25716 1 339 . 1 1 28 28 LEU HD23 H 1 0.884 0.002 . . . . . A 28 LEU HD23 . 25716 1 340 . 1 1 28 28 LEU C C 13 172.438 0.000 . . . . . A 28 LEU C . 25716 1 341 . 1 1 28 28 LEU CA C 13 54.503 0.058 . . . . . A 28 LEU CA . 25716 1 342 . 1 1 28 28 LEU CB C 13 43.342 0.034 . . . . . A 28 LEU CB . 25716 1 343 . 1 1 28 28 LEU CG C 13 27.351 0.041 . . . . . A 28 LEU CG . 25716 1 344 . 1 1 28 28 LEU CD1 C 13 24.961 0.005 . . . . . A 28 LEU CD1 . 25716 1 345 . 1 1 28 28 LEU CD2 C 13 26.082 0.031 . . . . . A 28 LEU CD2 . 25716 1 346 . 1 1 28 28 LEU N N 15 121.726 0.011 . . . . . A 28 LEU N . 25716 1 347 . 1 1 29 29 ASP H H 1 8.950 0.006 . . . . . A 29 ASP H . 25716 1 348 . 1 1 29 29 ASP HA H 1 4.822 0.005 . . . . . A 29 ASP HA . 25716 1 349 . 1 1 29 29 ASP HB2 H 1 2.946 0.002 . . . . . A 29 ASP HB2 . 25716 1 350 . 1 1 29 29 ASP HB3 H 1 2.698 0.002 . . . . . A 29 ASP HB3 . 25716 1 351 . 1 1 29 29 ASP C C 13 173.732 0.000 . . . . . A 29 ASP C . 25716 1 352 . 1 1 29 29 ASP CA C 13 52.855 0.000 . . . . . A 29 ASP CA . 25716 1 353 . 1 1 29 29 ASP CB C 13 43.124 0.016 . . . . . A 29 ASP CB . 25716 1 354 . 1 1 29 29 ASP N N 15 126.685 0.009 . . . . . A 29 ASP N . 25716 1 355 . 1 1 30 30 ASP H H 1 8.500 0.006 . . . . . A 30 ASP H . 25716 1 356 . 1 1 30 30 ASP HA H 1 4.247 0.005 . . . . . A 30 ASP HA . 25716 1 357 . 1 1 30 30 ASP HB2 H 1 2.722 0.003 . . . . . A 30 ASP HB2 . 25716 1 358 . 1 1 30 30 ASP HB3 H 1 2.607 0.003 . . . . . A 30 ASP HB3 . 25716 1 359 . 1 1 30 30 ASP C C 13 172.143 0.000 . . . . . A 30 ASP C . 25716 1 360 . 1 1 30 30 ASP CA C 13 57.352 0.036 . . . . . A 30 ASP CA . 25716 1 361 . 1 1 30 30 ASP CB C 13 40.160 0.021 . . . . . A 30 ASP CB . 25716 1 362 . 1 1 30 30 ASP N N 15 120.317 0.008 . . . . . A 30 ASP N . 25716 1 363 . 1 1 31 31 GLN H H 1 8.234 0.007 . . . . . A 31 GLN H . 25716 1 364 . 1 1 31 31 GLN HA H 1 4.590 0.004 . . . . . A 31 GLN HA . 25716 1 365 . 1 1 31 31 GLN HB2 H 1 2.182 0.006 . . . . . A 31 GLN HB2 . 25716 1 366 . 1 1 31 31 GLN HB3 H 1 1.920 0.005 . . . . . A 31 GLN HB3 . 25716 1 367 . 1 1 31 31 GLN HG2 H 1 2.243 0.003 . . . . . A 31 GLN HG2 . 25716 1 368 . 1 1 31 31 GLN HG3 H 1 2.243 0.003 . . . . . A 31 GLN HG3 . 25716 1 369 . 1 1 31 31 GLN HE21 H 1 6.780 0.000 . . . . . A 31 GLN HE21 . 25716 1 370 . 1 1 31 31 GLN HE22 H 1 7.689 0.009 . . . . . A 31 GLN HE22 . 25716 1 371 . 1 1 31 31 GLN C C 13 174.343 0.000 . . . . . A 31 GLN C . 25716 1 372 . 1 1 31 31 GLN CA C 13 54.437 0.026 . . . . . A 31 GLN CA . 25716 1 373 . 1 1 31 31 GLN CB C 13 30.038 0.036 . . . . . A 31 GLN CB . 25716 1 374 . 1 1 31 31 GLN CG C 13 34.639 0.010 . . . . . A 31 GLN CG . 25716 1 375 . 1 1 31 31 GLN N N 15 111.109 0.013 . . . . . A 31 GLN N . 25716 1 376 . 1 1 31 31 GLN NE2 N 15 112.594 0.001 . . . . . A 31 GLN NE2 . 25716 1 377 . 1 1 32 32 THR H H 1 7.663 0.006 . . . . . A 32 THR H . 25716 1 378 . 1 1 32 32 THR HA H 1 3.856 0.003 . . . . . A 32 THR HA . 25716 1 379 . 1 1 32 32 THR HB H 1 3.856 0.002 . . . . . A 32 THR HB . 25716 1 380 . 1 1 32 32 THR HG21 H 1 0.793 0.002 . . . . . A 32 THR HG21 . 25716 1 381 . 1 1 32 32 THR HG22 H 1 0.793 0.002 . . . . . A 32 THR HG22 . 25716 1 382 . 1 1 32 32 THR HG23 H 1 0.793 0.002 . . . . . A 32 THR HG23 . 25716 1 383 . 1 1 32 32 THR CA C 13 62.805 0.064 . . . . . A 32 THR CA . 25716 1 384 . 1 1 32 32 THR CB C 13 69.907 0.043 . . . . . A 32 THR CB . 25716 1 385 . 1 1 32 32 THR CG2 C 13 21.389 0.027 . . . . . A 32 THR CG2 . 25716 1 386 . 1 1 32 32 THR N N 15 123.333 0.006 . . . . . A 32 THR N . 25716 1 387 . 1 1 33 33 PRO HA H 1 4.823 0.008 . . . . . A 33 PRO HA . 25716 1 388 . 1 1 33 33 PRO HB2 H 1 1.900 0.001 . . . . . A 33 PRO HB2 . 25716 1 389 . 1 1 33 33 PRO HB3 H 1 1.981 0.002 . . . . . A 33 PRO HB3 . 25716 1 390 . 1 1 33 33 PRO HG2 H 1 1.569 0.006 . . . . . A 33 PRO HG2 . 25716 1 391 . 1 1 33 33 PRO HG3 H 1 1.345 0.006 . . . . . A 33 PRO HG3 . 25716 1 392 . 1 1 33 33 PRO HD2 H 1 3.527 0.004 . . . . . A 33 PRO HD2 . 25716 1 393 . 1 1 33 33 PRO HD3 H 1 2.006 0.006 . . . . . A 33 PRO HD3 . 25716 1 394 . 1 1 33 33 PRO C C 13 172.190 0.000 . . . . . A 33 PRO C . 25716 1 395 . 1 1 33 33 PRO CA C 13 61.670 0.000 . . . . . A 33 PRO CA . 25716 1 396 . 1 1 33 33 PRO CB C 13 29.880 0.020 . . . . . A 33 PRO CB . 25716 1 397 . 1 1 33 33 PRO CG C 13 26.960 0.033 . . . . . A 33 PRO CG . 25716 1 398 . 1 1 33 33 PRO CD C 13 50.873 0.056 . . . . . A 33 PRO CD . 25716 1 399 . 1 1 34 34 LEU H H 1 7.988 0.008 . . . . . A 34 LEU H . 25716 1 400 . 1 1 34 34 LEU HA H 1 3.820 0.006 . . . . . A 34 LEU HA . 25716 1 401 . 1 1 34 34 LEU HB2 H 1 1.889 0.006 . . . . . A 34 LEU HB2 . 25716 1 402 . 1 1 34 34 LEU HB3 H 1 1.239 0.005 . . . . . A 34 LEU HB3 . 25716 1 403 . 1 1 34 34 LEU HG H 1 1.923 0.002 . . . . . A 34 LEU HG . 25716 1 404 . 1 1 34 34 LEU HD11 H 1 0.743 0.003 . . . . . A 34 LEU HD11 . 25716 1 405 . 1 1 34 34 LEU HD12 H 1 0.743 0.003 . . . . . A 34 LEU HD12 . 25716 1 406 . 1 1 34 34 LEU HD13 H 1 0.743 0.003 . . . . . A 34 LEU HD13 . 25716 1 407 . 1 1 34 34 LEU HD21 H 1 0.803 0.001 . . . . . A 34 LEU HD21 . 25716 1 408 . 1 1 34 34 LEU HD22 H 1 0.803 0.001 . . . . . A 34 LEU HD22 . 25716 1 409 . 1 1 34 34 LEU HD23 H 1 0.803 0.001 . . . . . A 34 LEU HD23 . 25716 1 410 . 1 1 34 34 LEU C C 13 176.590 0.000 . . . . . A 34 LEU C . 25716 1 411 . 1 1 34 34 LEU CA C 13 57.808 0.062 . . . . . A 34 LEU CA . 25716 1 412 . 1 1 34 34 LEU CB C 13 42.569 0.044 . . . . . A 34 LEU CB . 25716 1 413 . 1 1 34 34 LEU CG C 13 27.046 0.024 . . . . . A 34 LEU CG . 25716 1 414 . 1 1 34 34 LEU CD1 C 13 26.288 0.017 . . . . . A 34 LEU CD1 . 25716 1 415 . 1 1 34 34 LEU CD2 C 13 23.223 0.042 . . . . . A 34 LEU CD2 . 25716 1 416 . 1 1 34 34 LEU N N 15 126.562 0.004 . . . . . A 34 LEU N . 25716 1 417 . 1 1 35 35 LEU H H 1 8.184 0.010 . . . . . A 35 LEU H . 25716 1 418 . 1 1 35 35 LEU HA H 1 4.539 0.008 . . . . . A 35 LEU HA . 25716 1 419 . 1 1 35 35 LEU HB2 H 1 1.904 0.002 . . . . . A 35 LEU HB2 . 25716 1 420 . 1 1 35 35 LEU HB3 H 1 1.543 0.002 . . . . . A 35 LEU HB3 . 25716 1 421 . 1 1 35 35 LEU HG H 1 1.722 0.005 . . . . . A 35 LEU HG . 25716 1 422 . 1 1 35 35 LEU HD11 H 1 0.814 0.005 . . . . . A 35 LEU HD11 . 25716 1 423 . 1 1 35 35 LEU HD12 H 1 0.814 0.005 . . . . . A 35 LEU HD12 . 25716 1 424 . 1 1 35 35 LEU HD13 H 1 0.814 0.005 . . . . . A 35 LEU HD13 . 25716 1 425 . 1 1 35 35 LEU HD21 H 1 0.721 0.001 . . . . . A 35 LEU HD21 . 25716 1 426 . 1 1 35 35 LEU HD22 H 1 0.721 0.001 . . . . . A 35 LEU HD22 . 25716 1 427 . 1 1 35 35 LEU HD23 H 1 0.721 0.001 . . . . . A 35 LEU HD23 . 25716 1 428 . 1 1 35 35 LEU C C 13 178.411 0.000 . . . . . A 35 LEU C . 25716 1 429 . 1 1 35 35 LEU CA C 13 56.531 0.018 . . . . . A 35 LEU CA . 25716 1 430 . 1 1 35 35 LEU CB C 13 41.338 0.039 . . . . . A 35 LEU CB . 25716 1 431 . 1 1 35 35 LEU CG C 13 26.784 0.039 . . . . . A 35 LEU CG . 25716 1 432 . 1 1 35 35 LEU CD1 C 13 26.110 0.025 . . . . . A 35 LEU CD1 . 25716 1 433 . 1 1 35 35 LEU CD2 C 13 23.308 0.025 . . . . . A 35 LEU CD2 . 25716 1 434 . 1 1 35 35 LEU N N 15 117.687 0.007 . . . . . A 35 LEU N . 25716 1 435 . 1 1 36 36 GLU H H 1 7.857 0.007 . . . . . A 36 GLU H . 25716 1 436 . 1 1 36 36 GLU HA H 1 4.118 0.004 . . . . . A 36 GLU HA . 25716 1 437 . 1 1 36 36 GLU HB2 H 1 2.188 0.001 . . . . . A 36 GLU HB2 . 25716 1 438 . 1 1 36 36 GLU HB3 H 1 2.063 0.001 . . . . . A 36 GLU HB3 . 25716 1 439 . 1 1 36 36 GLU HG2 H 1 2.402 0.003 . . . . . A 36 GLU HG2 . 25716 1 440 . 1 1 36 36 GLU HG3 H 1 2.372 0.004 . . . . . A 36 GLU HG3 . 25716 1 441 . 1 1 36 36 GLU C C 13 175.984 0.000 . . . . . A 36 GLU C . 25716 1 442 . 1 1 36 36 GLU CA C 13 59.264 0.042 . . . . . A 36 GLU CA . 25716 1 443 . 1 1 36 36 GLU CB C 13 29.608 0.044 . . . . . A 36 GLU CB . 25716 1 444 . 1 1 36 36 GLU CG C 13 36.330 0.062 . . . . . A 36 GLU CG . 25716 1 445 . 1 1 36 36 GLU N N 15 121.488 0.036 . . . . . A 36 GLU N . 25716 1 446 . 1 1 37 37 TRP H H 1 8.180 0.006 . . . . . A 37 TRP H . 25716 1 447 . 1 1 37 37 TRP HA H 1 4.950 0.003 . . . . . A 37 TRP HA . 25716 1 448 . 1 1 37 37 TRP HB2 H 1 3.555 0.004 . . . . . A 37 TRP HB2 . 25716 1 449 . 1 1 37 37 TRP HB3 H 1 3.126 0.004 . . . . . A 37 TRP HB3 . 25716 1 450 . 1 1 37 37 TRP HD1 H 1 6.977 0.009 . . . . . A 37 TRP HD1 . 25716 1 451 . 1 1 37 37 TRP HE1 H 1 10.213 0.007 . . . . . A 37 TRP HE1 . 25716 1 452 . 1 1 37 37 TRP HE3 H 1 7.477 0.006 . . . . . A 37 TRP HE3 . 25716 1 453 . 1 1 37 37 TRP HZ2 H 1 7.494 0.005 . . . . . A 37 TRP HZ2 . 25716 1 454 . 1 1 37 37 TRP HZ3 H 1 7.195 0.007 . . . . . A 37 TRP HZ3 . 25716 1 455 . 1 1 37 37 TRP HH2 H 1 7.273 0.013 . . . . . A 37 TRP HH2 . 25716 1 456 . 1 1 37 37 TRP C C 13 174.270 0.000 . . . . . A 37 TRP C . 25716 1 457 . 1 1 37 37 TRP CA C 13 56.075 0.046 . . . . . A 37 TRP CA . 25716 1 458 . 1 1 37 37 TRP CB C 13 29.050 0.049 . . . . . A 37 TRP CB . 25716 1 459 . 1 1 37 37 TRP CD1 C 13 123.649 0.053 . . . . . A 37 TRP CD1 . 25716 1 460 . 1 1 37 37 TRP CE3 C 13 120.732 0.054 . . . . . A 37 TRP CE3 . 25716 1 461 . 1 1 37 37 TRP CZ2 C 13 114.435 0.062 . . . . . A 37 TRP CZ2 . 25716 1 462 . 1 1 37 37 TRP CZ3 C 13 122.306 0.074 . . . . . A 37 TRP CZ3 . 25716 1 463 . 1 1 37 37 TRP CH2 C 13 124.896 0.094 . . . . . A 37 TRP CH2 . 25716 1 464 . 1 1 37 37 TRP N N 15 115.319 0.008 . . . . . A 37 TRP N . 25716 1 465 . 1 1 37 37 TRP NE1 N 15 127.793 0.000 . . . . . A 37 TRP NE1 . 25716 1 466 . 1 1 38 38 GLY H H 1 7.704 0.005 . . . . . A 38 GLY H . 25716 1 467 . 1 1 38 38 GLY HA2 H 1 4.122 0.001 . . . . . A 38 GLY HA2 . 25716 1 468 . 1 1 38 38 GLY HA3 H 1 3.919 0.004 . . . . . A 38 GLY HA3 . 25716 1 469 . 1 1 38 38 GLY C C 13 171.784 0.000 . . . . . A 38 GLY C . 25716 1 470 . 1 1 38 38 GLY CA C 13 46.275 0.014 . . . . . A 38 GLY CA . 25716 1 471 . 1 1 38 38 GLY N N 15 106.793 0.003 . . . . . A 38 GLY N . 25716 1 472 . 1 1 39 39 ILE H H 1 7.697 0.004 . . . . . A 39 ILE H . 25716 1 473 . 1 1 39 39 ILE HA H 1 3.753 0.004 . . . . . A 39 ILE HA . 25716 1 474 . 1 1 39 39 ILE HB H 1 1.861 0.006 . . . . . A 39 ILE HB . 25716 1 475 . 1 1 39 39 ILE HG12 H 1 1.658 0.002 . . . . . A 39 ILE HG12 . 25716 1 476 . 1 1 39 39 ILE HG13 H 1 1.224 0.004 . . . . . A 39 ILE HG13 . 25716 1 477 . 1 1 39 39 ILE HG21 H 1 0.822 0.005 . . . . . A 39 ILE HG21 . 25716 1 478 . 1 1 39 39 ILE HG22 H 1 0.822 0.005 . . . . . A 39 ILE HG22 . 25716 1 479 . 1 1 39 39 ILE HG23 H 1 0.822 0.005 . . . . . A 39 ILE HG23 . 25716 1 480 . 1 1 39 39 ILE HD11 H 1 1.017 0.002 . . . . . A 39 ILE HD11 . 25716 1 481 . 1 1 39 39 ILE HD12 H 1 1.017 0.002 . . . . . A 39 ILE HD12 . 25716 1 482 . 1 1 39 39 ILE HD13 H 1 1.017 0.002 . . . . . A 39 ILE HD13 . 25716 1 483 . 1 1 39 39 ILE C C 13 174.148 0.000 . . . . . A 39 ILE C . 25716 1 484 . 1 1 39 39 ILE CA C 13 63.934 0.026 . . . . . A 39 ILE CA . 25716 1 485 . 1 1 39 39 ILE CB C 13 38.673 0.026 . . . . . A 39 ILE CB . 25716 1 486 . 1 1 39 39 ILE CG1 C 13 29.127 0.022 . . . . . A 39 ILE CG1 . 25716 1 487 . 1 1 39 39 ILE CG2 C 13 17.569 0.012 . . . . . A 39 ILE CG2 . 25716 1 488 . 1 1 39 39 ILE CD1 C 13 14.131 0.007 . . . . . A 39 ILE CD1 . 25716 1 489 . 1 1 39 39 ILE N N 15 120.597 0.003 . . . . . A 39 ILE N . 25716 1 490 . 1 1 40 40 LEU H H 1 7.307 0.004 . . . . . A 40 LEU H . 25716 1 491 . 1 1 40 40 LEU HA H 1 4.934 0.008 . . . . . A 40 LEU HA . 25716 1 492 . 1 1 40 40 LEU HB2 H 1 1.398 0.003 . . . . . A 40 LEU HB2 . 25716 1 493 . 1 1 40 40 LEU HB3 H 1 1.225 0.004 . . . . . A 40 LEU HB3 . 25716 1 494 . 1 1 40 40 LEU HG H 1 1.497 0.000 . . . . . A 40 LEU HG . 25716 1 495 . 1 1 40 40 LEU HD11 H 1 0.949 0.004 . . . . . A 40 LEU HD11 . 25716 1 496 . 1 1 40 40 LEU HD12 H 1 0.949 0.004 . . . . . A 40 LEU HD12 . 25716 1 497 . 1 1 40 40 LEU HD13 H 1 0.949 0.004 . . . . . A 40 LEU HD13 . 25716 1 498 . 1 1 40 40 LEU HD21 H 1 0.795 0.003 . . . . . A 40 LEU HD21 . 25716 1 499 . 1 1 40 40 LEU HD22 H 1 0.795 0.003 . . . . . A 40 LEU HD22 . 25716 1 500 . 1 1 40 40 LEU HD23 H 1 0.795 0.003 . . . . . A 40 LEU HD23 . 25716 1 501 . 1 1 40 40 LEU C C 13 172.286 0.000 . . . . . A 40 LEU C . 25716 1 502 . 1 1 40 40 LEU CA C 13 52.249 0.096 . . . . . A 40 LEU CA . 25716 1 503 . 1 1 40 40 LEU CB C 13 43.454 0.034 . . . . . A 40 LEU CB . 25716 1 504 . 1 1 40 40 LEU CG C 13 27.345 0.015 . . . . . A 40 LEU CG . 25716 1 505 . 1 1 40 40 LEU CD1 C 13 26.676 0.020 . . . . . A 40 LEU CD1 . 25716 1 506 . 1 1 40 40 LEU CD2 C 13 23.548 0.059 . . . . . A 40 LEU CD2 . 25716 1 507 . 1 1 40 40 LEU N N 15 115.102 0.031 . . . . . A 40 LEU N . 25716 1 508 . 1 1 41 41 ASN H H 1 8.466 0.012 . . . . . A 41 ASN H . 25716 1 509 . 1 1 41 41 ASN HA H 1 4.589 0.003 . . . . . A 41 ASN HA . 25716 1 510 . 1 1 41 41 ASN HB2 H 1 3.141 0.004 . . . . . A 41 ASN HB2 . 25716 1 511 . 1 1 41 41 ASN HB3 H 1 2.856 0.004 . . . . . A 41 ASN HB3 . 25716 1 512 . 1 1 41 41 ASN HD21 H 1 6.795 0.005 . . . . . A 41 ASN HD21 . 25716 1 513 . 1 1 41 41 ASN HD22 H 1 7.503 0.003 . . . . . A 41 ASN HD22 . 25716 1 514 . 1 1 41 41 ASN C C 13 171.807 0.000 . . . . . A 41 ASN C . 25716 1 515 . 1 1 41 41 ASN CA C 13 52.017 0.068 . . . . . A 41 ASN CA . 25716 1 516 . 1 1 41 41 ASN CB C 13 39.872 0.054 . . . . . A 41 ASN CB . 25716 1 517 . 1 1 41 41 ASN N N 15 117.306 0.020 . . . . . A 41 ASN N . 25716 1 518 . 1 1 41 41 ASN ND2 N 15 114.966 0.017 . . . . . A 41 ASN ND2 . 25716 1 519 . 1 1 42 42 SER H H 1 9.138 0.003 . . . . . A 42 SER H . 25716 1 520 . 1 1 42 42 SER HA H 1 4.116 0.005 . . . . . A 42 SER HA . 25716 1 521 . 1 1 42 42 SER HB2 H 1 4.133 0.005 . . . . . A 42 SER HB2 . 25716 1 522 . 1 1 42 42 SER HB3 H 1 4.185 0.007 . . . . . A 42 SER HB3 . 25716 1 523 . 1 1 42 42 SER C C 13 171.631 0.000 . . . . . A 42 SER C . 25716 1 524 . 1 1 42 42 SER CA C 13 60.951 0.034 . . . . . A 42 SER CA . 25716 1 525 . 1 1 42 42 SER CB C 13 65.868 0.072 . . . . . A 42 SER CB . 25716 1 526 . 1 1 42 42 SER N N 15 113.236 0.023 . . . . . A 42 SER N . 25716 1 527 . 1 1 43 43 MET H H 1 8.292 0.009 . . . . . A 43 MET H . 25716 1 528 . 1 1 43 43 MET HA H 1 4.467 0.006 . . . . . A 43 MET HA . 25716 1 529 . 1 1 43 43 MET HB2 H 1 2.156 0.001 . . . . . A 43 MET HB2 . 25716 1 530 . 1 1 43 43 MET HB3 H 1 2.084 0.002 . . . . . A 43 MET HB3 . 25716 1 531 . 1 1 43 43 MET HG2 H 1 2.619 0.002 . . . . . A 43 MET HG2 . 25716 1 532 . 1 1 43 43 MET HG3 H 1 2.544 0.002 . . . . . A 43 MET HG3 . 25716 1 533 . 1 1 43 43 MET HE1 H 1 2.091 0.001 . . . . . A 43 MET HE1 . 25716 1 534 . 1 1 43 43 MET HE2 H 1 2.091 0.001 . . . . . A 43 MET HE2 . 25716 1 535 . 1 1 43 43 MET HE3 H 1 2.091 0.001 . . . . . A 43 MET HE3 . 25716 1 536 . 1 1 43 43 MET CA C 13 57.429 0.068 . . . . . A 43 MET CA . 25716 1 537 . 1 1 43 43 MET CB C 13 32.494 0.030 . . . . . A 43 MET CB . 25716 1 538 . 1 1 43 43 MET CG C 13 32.325 0.033 . . . . . A 43 MET CG . 25716 1 539 . 1 1 43 43 MET CE C 13 17.009 0.028 . . . . . A 43 MET CE . 25716 1 540 . 1 1 43 43 MET N N 15 118.797 0.018 . . . . . A 43 MET N . 25716 1 541 . 1 1 44 44 ASN H H 1 8.299 0.011 . . . . . A 44 ASN H . 25716 1 542 . 1 1 44 44 ASN HA H 1 4.686 0.004 . . . . . A 44 ASN HA . 25716 1 543 . 1 1 44 44 ASN HB2 H 1 3.112 0.004 . . . . . A 44 ASN HB2 . 25716 1 544 . 1 1 44 44 ASN HB3 H 1 2.830 0.005 . . . . . A 44 ASN HB3 . 25716 1 545 . 1 1 44 44 ASN HD21 H 1 7.236 0.004 . . . . . A 44 ASN HD21 . 25716 1 546 . 1 1 44 44 ASN HD22 H 1 7.649 0.012 . . . . . A 44 ASN HD22 . 25716 1 547 . 1 1 44 44 ASN C C 13 175.889 0.000 . . . . . A 44 ASN C . 25716 1 548 . 1 1 44 44 ASN CA C 13 53.826 0.040 . . . . . A 44 ASN CA . 25716 1 549 . 1 1 44 44 ASN CB C 13 38.484 0.030 . . . . . A 44 ASN CB . 25716 1 550 . 1 1 44 44 ASN N N 15 117.701 0.034 . . . . . A 44 ASN N . 25716 1 551 . 1 1 44 44 ASN ND2 N 15 107.933 0.007 . . . . . A 44 ASN ND2 . 25716 1 552 . 1 1 45 45 ILE H H 1 8.417 0.007 . . . . . A 45 ILE H . 25716 1 553 . 1 1 45 45 ILE HA H 1 3.783 0.006 . . . . . A 45 ILE HA . 25716 1 554 . 1 1 45 45 ILE HB H 1 1.773 0.002 . . . . . A 45 ILE HB . 25716 1 555 . 1 1 45 45 ILE HG12 H 1 1.386 0.006 . . . . . A 45 ILE HG12 . 25716 1 556 . 1 1 45 45 ILE HG13 H 1 0.731 0.003 . . . . . A 45 ILE HG13 . 25716 1 557 . 1 1 45 45 ILE HG21 H 1 0.636 0.006 . . . . . A 45 ILE HG21 . 25716 1 558 . 1 1 45 45 ILE HG22 H 1 0.636 0.006 . . . . . A 45 ILE HG22 . 25716 1 559 . 1 1 45 45 ILE HG23 H 1 0.636 0.006 . . . . . A 45 ILE HG23 . 25716 1 560 . 1 1 45 45 ILE HD11 H 1 0.269 0.007 . . . . . A 45 ILE HD11 . 25716 1 561 . 1 1 45 45 ILE HD12 H 1 0.269 0.007 . . . . . A 45 ILE HD12 . 25716 1 562 . 1 1 45 45 ILE HD13 H 1 0.269 0.007 . . . . . A 45 ILE HD13 . 25716 1 563 . 1 1 45 45 ILE C C 13 174.370 0.000 . . . . . A 45 ILE C . 25716 1 564 . 1 1 45 45 ILE CA C 13 64.892 0.026 . . . . . A 45 ILE CA . 25716 1 565 . 1 1 45 45 ILE CB C 13 37.778 0.021 . . . . . A 45 ILE CB . 25716 1 566 . 1 1 45 45 ILE CG1 C 13 30.691 0.019 . . . . . A 45 ILE CG1 . 25716 1 567 . 1 1 45 45 ILE CG2 C 13 17.663 0.030 . . . . . A 45 ILE CG2 . 25716 1 568 . 1 1 45 45 ILE CD1 C 13 13.564 0.019 . . . . . A 45 ILE CD1 . 25716 1 569 . 1 1 45 45 ILE N N 15 122.124 0.000 . . . . . A 45 ILE N . 25716 1 570 . 1 1 46 46 VAL H H 1 7.394 0.012 . . . . . A 46 VAL H . 25716 1 571 . 1 1 46 46 VAL HA H 1 3.714 0.004 . . . . . A 46 VAL HA . 25716 1 572 . 1 1 46 46 VAL HB H 1 2.152 0.008 . . . . . A 46 VAL HB . 25716 1 573 . 1 1 46 46 VAL HG11 H 1 1.033 0.006 . . . . . A 46 VAL HG11 . 25716 1 574 . 1 1 46 46 VAL HG12 H 1 1.033 0.006 . . . . . A 46 VAL HG12 . 25716 1 575 . 1 1 46 46 VAL HG13 H 1 1.033 0.006 . . . . . A 46 VAL HG13 . 25716 1 576 . 1 1 46 46 VAL HG21 H 1 0.949 0.003 . . . . . A 46 VAL HG21 . 25716 1 577 . 1 1 46 46 VAL HG22 H 1 0.949 0.003 . . . . . A 46 VAL HG22 . 25716 1 578 . 1 1 46 46 VAL HG23 H 1 0.949 0.003 . . . . . A 46 VAL HG23 . 25716 1 579 . 1 1 46 46 VAL C C 13 175.129 0.000 . . . . . A 46 VAL C . 25716 1 580 . 1 1 46 46 VAL CA C 13 66.227 0.041 . . . . . A 46 VAL CA . 25716 1 581 . 1 1 46 46 VAL CB C 13 31.294 0.045 . . . . . A 46 VAL CB . 25716 1 582 . 1 1 46 46 VAL CG1 C 13 22.582 0.030 . . . . . A 46 VAL CG1 . 25716 1 583 . 1 1 46 46 VAL CG2 C 13 21.223 0.081 . . . . . A 46 VAL CG2 . 25716 1 584 . 1 1 46 46 VAL N N 15 120.176 0.000 . . . . . A 46 VAL N . 25716 1 585 . 1 1 47 47 LYS H H 1 7.221 0.005 . . . . . A 47 LYS H . 25716 1 586 . 1 1 47 47 LYS HA H 1 4.005 0.006 . . . . . A 47 LYS HA . 25716 1 587 . 1 1 47 47 LYS HB2 H 1 2.258 0.004 . . . . . A 47 LYS HB2 . 25716 1 588 . 1 1 47 47 LYS HB3 H 1 2.051 0.004 . . . . . A 47 LYS HB3 . 25716 1 589 . 1 1 47 47 LYS HG2 H 1 1.697 0.002 . . . . . A 47 LYS HG2 . 25716 1 590 . 1 1 47 47 LYS HG3 H 1 1.532 0.005 . . . . . A 47 LYS HG3 . 25716 1 591 . 1 1 47 47 LYS HD2 H 1 1.744 0.002 . . . . . A 47 LYS HD2 . 25716 1 592 . 1 1 47 47 LYS HD3 H 1 1.693 0.003 . . . . . A 47 LYS HD3 . 25716 1 593 . 1 1 47 47 LYS HE2 H 1 3.003 0.004 . . . . . A 47 LYS HE2 . 25716 1 594 . 1 1 47 47 LYS HE3 H 1 3.003 0.004 . . . . . A 47 LYS HE3 . 25716 1 595 . 1 1 47 47 LYS CA C 13 60.033 0.030 . . . . . A 47 LYS CA . 25716 1 596 . 1 1 47 47 LYS CB C 13 32.093 0.040 . . . . . A 47 LYS CB . 25716 1 597 . 1 1 47 47 LYS CG C 13 25.974 0.017 . . . . . A 47 LYS CG . 25716 1 598 . 1 1 47 47 LYS CD C 13 29.704 0.028 . . . . . A 47 LYS CD . 25716 1 599 . 1 1 47 47 LYS CE C 13 41.979 0.028 . . . . . A 47 LYS CE . 25716 1 600 . 1 1 47 47 LYS N N 15 118.640 0.037 . . . . . A 47 LYS N . 25716 1 601 . 1 1 48 48 LEU H H 1 7.812 0.011 . . . . . A 48 LEU H . 25716 1 602 . 1 1 48 48 LEU HA H 1 4.261 0.004 . . . . . A 48 LEU HA . 25716 1 603 . 1 1 48 48 LEU HB2 H 1 2.241 0.004 . . . . . A 48 LEU HB2 . 25716 1 604 . 1 1 48 48 LEU HB3 H 1 1.550 0.004 . . . . . A 48 LEU HB3 . 25716 1 605 . 1 1 48 48 LEU HG H 1 1.757 0.004 . . . . . A 48 LEU HG . 25716 1 606 . 1 1 48 48 LEU HD11 H 1 1.085 0.002 . . . . . A 48 LEU HD11 . 25716 1 607 . 1 1 48 48 LEU HD12 H 1 1.085 0.002 . . . . . A 48 LEU HD12 . 25716 1 608 . 1 1 48 48 LEU HD13 H 1 1.085 0.002 . . . . . A 48 LEU HD13 . 25716 1 609 . 1 1 48 48 LEU HD21 H 1 1.119 0.006 . . . . . A 48 LEU HD21 . 25716 1 610 . 1 1 48 48 LEU HD22 H 1 1.119 0.006 . . . . . A 48 LEU HD22 . 25716 1 611 . 1 1 48 48 LEU HD23 H 1 1.119 0.006 . . . . . A 48 LEU HD23 . 25716 1 612 . 1 1 48 48 LEU C C 13 175.105 0.000 . . . . . A 48 LEU C . 25716 1 613 . 1 1 48 48 LEU CA C 13 57.717 0.016 . . . . . A 48 LEU CA . 25716 1 614 . 1 1 48 48 LEU CB C 13 41.683 0.042 . . . . . A 48 LEU CB . 25716 1 615 . 1 1 48 48 LEU CG C 13 27.322 0.027 . . . . . A 48 LEU CG . 25716 1 616 . 1 1 48 48 LEU CD1 C 13 27.538 0.054 . . . . . A 48 LEU CD1 . 25716 1 617 . 1 1 48 48 LEU CD2 C 13 24.114 0.017 . . . . . A 48 LEU CD2 . 25716 1 618 . 1 1 48 48 LEU N N 15 119.812 0.000 . . . . . A 48 LEU N . 25716 1 619 . 1 1 49 49 MET H H 1 8.583 0.005 . . . . . A 49 MET H . 25716 1 620 . 1 1 49 49 MET HA H 1 3.919 0.007 . . . . . A 49 MET HA . 25716 1 621 . 1 1 49 49 MET HB2 H 1 2.166 0.009 . . . . . A 49 MET HB2 . 25716 1 622 . 1 1 49 49 MET HB3 H 1 2.166 0.009 . . . . . A 49 MET HB3 . 25716 1 623 . 1 1 49 49 MET HG2 H 1 2.826 0.005 . . . . . A 49 MET HG2 . 25716 1 624 . 1 1 49 49 MET HG3 H 1 2.325 0.006 . . . . . A 49 MET HG3 . 25716 1 625 . 1 1 49 49 MET HE1 H 1 1.929 0.001 . . . . . A 49 MET HE1 . 25716 1 626 . 1 1 49 49 MET HE2 H 1 1.929 0.001 . . . . . A 49 MET HE2 . 25716 1 627 . 1 1 49 49 MET HE3 H 1 1.929 0.001 . . . . . A 49 MET HE3 . 25716 1 628 . 1 1 49 49 MET C C 13 176.673 0.000 . . . . . A 49 MET C . 25716 1 629 . 1 1 49 49 MET CA C 13 60.304 0.034 . . . . . A 49 MET CA . 25716 1 630 . 1 1 49 49 MET CB C 13 33.071 0.045 . . . . . A 49 MET CB . 25716 1 631 . 1 1 49 49 MET CG C 13 32.508 0.104 . . . . . A 49 MET CG . 25716 1 632 . 1 1 49 49 MET CE C 13 16.855 0.006 . . . . . A 49 MET CE . 25716 1 633 . 1 1 49 49 MET N N 15 118.031 0.004 . . . . . A 49 MET N . 25716 1 634 . 1 1 50 50 VAL H H 1 8.246 0.017 . . . . . A 50 VAL H . 25716 1 635 . 1 1 50 50 VAL HA H 1 3.497 0.005 . . . . . A 50 VAL HA . 25716 1 636 . 1 1 50 50 VAL HB H 1 2.164 0.006 . . . . . A 50 VAL HB . 25716 1 637 . 1 1 50 50 VAL HG11 H 1 1.049 0.003 . . . . . A 50 VAL HG11 . 25716 1 638 . 1 1 50 50 VAL HG12 H 1 1.049 0.003 . . . . . A 50 VAL HG12 . 25716 1 639 . 1 1 50 50 VAL HG13 H 1 1.049 0.003 . . . . . A 50 VAL HG13 . 25716 1 640 . 1 1 50 50 VAL HG21 H 1 0.945 0.003 . . . . . A 50 VAL HG21 . 25716 1 641 . 1 1 50 50 VAL HG22 H 1 0.945 0.003 . . . . . A 50 VAL HG22 . 25716 1 642 . 1 1 50 50 VAL HG23 H 1 0.945 0.003 . . . . . A 50 VAL HG23 . 25716 1 643 . 1 1 50 50 VAL C C 13 173.639 0.000 . . . . . A 50 VAL C . 25716 1 644 . 1 1 50 50 VAL CA C 13 67.182 0.031 . . . . . A 50 VAL CA . 25716 1 645 . 1 1 50 50 VAL CB C 13 31.551 0.004 . . . . . A 50 VAL CB . 25716 1 646 . 1 1 50 50 VAL CG1 C 13 23.241 0.039 . . . . . A 50 VAL CG1 . 25716 1 647 . 1 1 50 50 VAL CG2 C 13 21.285 0.027 . . . . . A 50 VAL CG2 . 25716 1 648 . 1 1 50 50 VAL N N 15 122.370 0.091 . . . . . A 50 VAL N . 25716 1 649 . 1 1 51 51 TYR H H 1 7.774 0.011 . . . . . A 51 TYR H . 25716 1 650 . 1 1 51 51 TYR HA H 1 4.110 0.008 . . . . . A 51 TYR HA . 25716 1 651 . 1 1 51 51 TYR HB2 H 1 2.582 0.003 . . . . . A 51 TYR HB2 . 25716 1 652 . 1 1 51 51 TYR HB3 H 1 2.508 0.002 . . . . . A 51 TYR HB3 . 25716 1 653 . 1 1 51 51 TYR HD1 H 1 6.566 0.002 . . . . . A 51 TYR HD1 . 25716 1 654 . 1 1 51 51 TYR HD2 H 1 6.566 0.002 . . . . . A 51 TYR HD2 . 25716 1 655 . 1 1 51 51 TYR HE1 H 1 6.466 0.009 . . . . . A 51 TYR HE1 . 25716 1 656 . 1 1 51 51 TYR HE2 H 1 6.466 0.009 . . . . . A 51 TYR HE2 . 25716 1 657 . 1 1 51 51 TYR C C 13 174.688 0.000 . . . . . A 51 TYR C . 25716 1 658 . 1 1 51 51 TYR CA C 13 61.795 0.089 . . . . . A 51 TYR CA . 25716 1 659 . 1 1 51 51 TYR CB C 13 38.036 0.056 . . . . . A 51 TYR CB . 25716 1 660 . 1 1 51 51 TYR CD1 C 13 132.757 0.061 . . . . . A 51 TYR CD1 . 25716 1 661 . 1 1 51 51 TYR CE1 C 13 117.557 0.011 . . . . . A 51 TYR CE1 . 25716 1 662 . 1 1 51 51 TYR N N 15 121.444 0.038 . . . . . A 51 TYR N . 25716 1 663 . 1 1 52 52 ILE H H 1 8.388 0.004 . . . . . A 52 ILE H . 25716 1 664 . 1 1 52 52 ILE HA H 1 3.283 0.006 . . . . . A 52 ILE HA . 25716 1 665 . 1 1 52 52 ILE HB H 1 1.820 0.007 . . . . . A 52 ILE HB . 25716 1 666 . 1 1 52 52 ILE HG12 H 1 2.021 0.006 . . . . . A 52 ILE HG12 . 25716 1 667 . 1 1 52 52 ILE HG13 H 1 0.958 0.003 . . . . . A 52 ILE HG13 . 25716 1 668 . 1 1 52 52 ILE HG21 H 1 0.964 0.002 . . . . . A 52 ILE HG21 . 25716 1 669 . 1 1 52 52 ILE HG22 H 1 0.964 0.002 . . . . . A 52 ILE HG22 . 25716 1 670 . 1 1 52 52 ILE HG23 H 1 0.964 0.002 . . . . . A 52 ILE HG23 . 25716 1 671 . 1 1 52 52 ILE HD11 H 1 0.757 0.002 . . . . . A 52 ILE HD11 . 25716 1 672 . 1 1 52 52 ILE HD12 H 1 0.757 0.002 . . . . . A 52 ILE HD12 . 25716 1 673 . 1 1 52 52 ILE HD13 H 1 0.757 0.002 . . . . . A 52 ILE HD13 . 25716 1 674 . 1 1 52 52 ILE C C 13 175.421 0.000 . . . . . A 52 ILE C . 25716 1 675 . 1 1 52 52 ILE CA C 13 65.477 0.025 . . . . . A 52 ILE CA . 25716 1 676 . 1 1 52 52 ILE CB C 13 38.703 0.053 . . . . . A 52 ILE CB . 25716 1 677 . 1 1 52 52 ILE CG1 C 13 29.951 0.034 . . . . . A 52 ILE CG1 . 25716 1 678 . 1 1 52 52 ILE CG2 C 13 17.829 0.029 . . . . . A 52 ILE CG2 . 25716 1 679 . 1 1 52 52 ILE CD1 C 13 13.788 0.015 . . . . . A 52 ILE CD1 . 25716 1 680 . 1 1 52 52 ILE N N 15 118.347 0.010 . . . . . A 52 ILE N . 25716 1 681 . 1 1 53 53 ARG H H 1 7.831 0.009 . . . . . A 53 ARG H . 25716 1 682 . 1 1 53 53 ARG HA H 1 3.920 0.007 . . . . . A 53 ARG HA . 25716 1 683 . 1 1 53 53 ARG HB2 H 1 2.071 0.001 . . . . . A 53 ARG HB2 . 25716 1 684 . 1 1 53 53 ARG HB3 H 1 1.848 0.002 . . . . . A 53 ARG HB3 . 25716 1 685 . 1 1 53 53 ARG HG2 H 1 1.518 0.006 . . . . . A 53 ARG HG2 . 25716 1 686 . 1 1 53 53 ARG HG3 H 1 1.325 0.009 . . . . . A 53 ARG HG3 . 25716 1 687 . 1 1 53 53 ARG HD2 H 1 3.164 0.006 . . . . . A 53 ARG HD2 . 25716 1 688 . 1 1 53 53 ARG HD3 H 1 2.975 0.006 . . . . . A 53 ARG HD3 . 25716 1 689 . 1 1 53 53 ARG C C 13 176.463 0.000 . . . . . A 53 ARG C . 25716 1 690 . 1 1 53 53 ARG CA C 13 59.458 0.040 . . . . . A 53 ARG CA . 25716 1 691 . 1 1 53 53 ARG CB C 13 30.296 0.061 . . . . . A 53 ARG CB . 25716 1 692 . 1 1 53 53 ARG CG C 13 26.218 0.059 . . . . . A 53 ARG CG . 25716 1 693 . 1 1 53 53 ARG CD C 13 43.506 0.044 . . . . . A 53 ARG CD . 25716 1 694 . 1 1 53 53 ARG N N 15 121.323 0.034 . . . . . A 53 ARG N . 25716 1 695 . 1 1 54 54 ASP H H 1 8.760 0.008 . . . . . A 54 ASP H . 25716 1 696 . 1 1 54 54 ASP HA H 1 4.319 0.005 . . . . . A 54 ASP HA . 25716 1 697 . 1 1 54 54 ASP HB2 H 1 2.657 0.007 . . . . . A 54 ASP HB2 . 25716 1 698 . 1 1 54 54 ASP HB3 H 1 2.576 0.003 . . . . . A 54 ASP HB3 . 25716 1 699 . 1 1 54 54 ASP C C 13 175.314 0.000 . . . . . A 54 ASP C . 25716 1 700 . 1 1 54 54 ASP CA C 13 57.126 0.010 . . . . . A 54 ASP CA . 25716 1 701 . 1 1 54 54 ASP CB C 13 40.074 0.051 . . . . . A 54 ASP CB . 25716 1 702 . 1 1 54 54 ASP N N 15 119.945 0.007 . . . . . A 54 ASP N . 25716 1 703 . 1 1 55 55 GLU H H 1 8.701 0.011 . . . . . A 55 GLU H . 25716 1 704 . 1 1 55 55 GLU HA H 1 4.239 0.007 . . . . . A 55 GLU HA . 25716 1 705 . 1 1 55 55 GLU HB2 H 1 1.351 0.005 . . . . . A 55 GLU HB2 . 25716 1 706 . 1 1 55 55 GLU HB3 H 1 1.230 0.005 . . . . . A 55 GLU HB3 . 25716 1 707 . 1 1 55 55 GLU HG2 H 1 1.968 0.003 . . . . . A 55 GLU HG2 . 25716 1 708 . 1 1 55 55 GLU HG3 H 1 1.834 0.006 . . . . . A 55 GLU HG3 . 25716 1 709 . 1 1 55 55 GLU C C 13 175.224 0.000 . . . . . A 55 GLU C . 25716 1 710 . 1 1 55 55 GLU CA C 13 56.852 0.041 . . . . . A 55 GLU CA . 25716 1 711 . 1 1 55 55 GLU CB C 13 29.329 0.055 . . . . . A 55 GLU CB . 25716 1 712 . 1 1 55 55 GLU CG C 13 35.383 0.037 . . . . . A 55 GLU CG . 25716 1 713 . 1 1 55 55 GLU N N 15 117.530 0.013 . . . . . A 55 GLU N . 25716 1 714 . 1 1 56 56 MET H H 1 7.464 0.013 . . . . . A 56 MET H . 25716 1 715 . 1 1 56 56 MET HA H 1 4.566 0.009 . . . . . A 56 MET HA . 25716 1 716 . 1 1 56 56 MET HB2 H 1 2.506 0.007 . . . . . A 56 MET HB2 . 25716 1 717 . 1 1 56 56 MET HB3 H 1 2.185 0.008 . . . . . A 56 MET HB3 . 25716 1 718 . 1 1 56 56 MET HG2 H 1 2.332 0.005 . . . . . A 56 MET HG2 . 25716 1 719 . 1 1 56 56 MET HG3 H 1 2.086 0.003 . . . . . A 56 MET HG3 . 25716 1 720 . 1 1 56 56 MET HE1 H 1 2.107 0.006 . . . . . A 56 MET HE1 . 25716 1 721 . 1 1 56 56 MET HE2 H 1 2.107 0.006 . . . . . A 56 MET HE2 . 25716 1 722 . 1 1 56 56 MET HE3 H 1 2.107 0.006 . . . . . A 56 MET HE3 . 25716 1 723 . 1 1 56 56 MET C C 13 173.968 0.000 . . . . . A 56 MET C . 25716 1 724 . 1 1 56 56 MET CA C 13 55.539 0.085 . . . . . A 56 MET CA . 25716 1 725 . 1 1 56 56 MET CB C 13 34.094 0.041 . . . . . A 56 MET CB . 25716 1 726 . 1 1 56 56 MET CG C 13 32.848 0.075 . . . . . A 56 MET CG . 25716 1 727 . 1 1 56 56 MET CE C 13 19.468 0.010 . . . . . A 56 MET CE . 25716 1 728 . 1 1 56 56 MET N N 15 113.874 0.029 . . . . . A 56 MET N . 25716 1 729 . 1 1 57 57 GLY H H 1 7.291 0.010 . . . . . A 57 GLY H . 25716 1 730 . 1 1 57 57 GLY HA2 H 1 3.910 0.002 . . . . . A 57 GLY HA2 . 25716 1 731 . 1 1 57 57 GLY HA3 H 1 3.910 0.002 . . . . . A 57 GLY HA3 . 25716 1 732 . 1 1 57 57 GLY C C 13 171.496 0.000 . . . . . A 57 GLY C . 25716 1 733 . 1 1 57 57 GLY CA C 13 46.561 0.041 . . . . . A 57 GLY CA . 25716 1 734 . 1 1 57 57 GLY N N 15 107.900 0.015 . . . . . A 57 GLY N . 25716 1 735 . 1 1 58 58 VAL H H 1 6.970 0.007 . . . . . A 58 VAL H . 25716 1 736 . 1 1 58 58 VAL HA H 1 4.283 0.003 . . . . . A 58 VAL HA . 25716 1 737 . 1 1 58 58 VAL HB H 1 1.603 0.009 . . . . . A 58 VAL HB . 25716 1 738 . 1 1 58 58 VAL HG11 H 1 0.729 0.004 . . . . . A 58 VAL HG11 . 25716 1 739 . 1 1 58 58 VAL HG12 H 1 0.729 0.004 . . . . . A 58 VAL HG12 . 25716 1 740 . 1 1 58 58 VAL HG13 H 1 0.729 0.004 . . . . . A 58 VAL HG13 . 25716 1 741 . 1 1 58 58 VAL HG21 H 1 0.720 0.002 . . . . . A 58 VAL HG21 . 25716 1 742 . 1 1 58 58 VAL HG22 H 1 0.720 0.002 . . . . . A 58 VAL HG22 . 25716 1 743 . 1 1 58 58 VAL HG23 H 1 0.720 0.002 . . . . . A 58 VAL HG23 . 25716 1 744 . 1 1 58 58 VAL C C 13 171.116 0.000 . . . . . A 58 VAL C . 25716 1 745 . 1 1 58 58 VAL CA C 13 60.487 0.041 . . . . . A 58 VAL CA . 25716 1 746 . 1 1 58 58 VAL CB C 13 34.837 0.024 . . . . . A 58 VAL CB . 25716 1 747 . 1 1 58 58 VAL CG1 C 13 20.780 0.022 . . . . . A 58 VAL CG1 . 25716 1 748 . 1 1 58 58 VAL CG2 C 13 21.673 0.046 . . . . . A 58 VAL CG2 . 25716 1 749 . 1 1 58 58 VAL N N 15 117.126 0.000 . . . . . A 58 VAL N . 25716 1 750 . 1 1 59 59 SER H H 1 8.609 0.009 . . . . . A 59 SER H . 25716 1 751 . 1 1 59 59 SER HA H 1 4.432 0.003 . . . . . A 59 SER HA . 25716 1 752 . 1 1 59 59 SER HB2 H 1 3.672 0.001 . . . . . A 59 SER HB2 . 25716 1 753 . 1 1 59 59 SER HB3 H 1 3.575 0.006 . . . . . A 59 SER HB3 . 25716 1 754 . 1 1 59 59 SER C C 13 170.766 0.000 . . . . . A 59 SER C . 25716 1 755 . 1 1 59 59 SER CA C 13 56.563 0.005 . . . . . A 59 SER CA . 25716 1 756 . 1 1 59 59 SER CB C 13 63.106 0.022 . . . . . A 59 SER CB . 25716 1 757 . 1 1 59 59 SER N N 15 122.188 0.017 . . . . . A 59 SER N . 25716 1 758 . 1 1 60 60 ILE H H 1 8.257 0.005 . . . . . A 60 ILE H . 25716 1 759 . 1 1 60 60 ILE HA H 1 4.033 0.004 . . . . . A 60 ILE HA . 25716 1 760 . 1 1 60 60 ILE HB H 1 1.800 0.004 . . . . . A 60 ILE HB . 25716 1 761 . 1 1 60 60 ILE HG12 H 1 1.535 0.008 . . . . . A 60 ILE HG12 . 25716 1 762 . 1 1 60 60 ILE HG13 H 1 1.079 0.006 . . . . . A 60 ILE HG13 . 25716 1 763 . 1 1 60 60 ILE HG21 H 1 0.857 0.003 . . . . . A 60 ILE HG21 . 25716 1 764 . 1 1 60 60 ILE HG22 H 1 0.857 0.003 . . . . . A 60 ILE HG22 . 25716 1 765 . 1 1 60 60 ILE HG23 H 1 0.857 0.003 . . . . . A 60 ILE HG23 . 25716 1 766 . 1 1 60 60 ILE HD11 H 1 0.780 0.002 . . . . . A 60 ILE HD11 . 25716 1 767 . 1 1 60 60 ILE HD12 H 1 0.780 0.002 . . . . . A 60 ILE HD12 . 25716 1 768 . 1 1 60 60 ILE HD13 H 1 0.780 0.002 . . . . . A 60 ILE HD13 . 25716 1 769 . 1 1 60 60 ILE CA C 13 58.127 0.009 . . . . . A 60 ILE CA . 25716 1 770 . 1 1 60 60 ILE CB C 13 38.217 0.044 . . . . . A 60 ILE CB . 25716 1 771 . 1 1 60 60 ILE CG1 C 13 27.592 0.026 . . . . . A 60 ILE CG1 . 25716 1 772 . 1 1 60 60 ILE CG2 C 13 16.852 0.035 . . . . . A 60 ILE CG2 . 25716 1 773 . 1 1 60 60 ILE CD1 C 13 12.521 0.013 . . . . . A 60 ILE CD1 . 25716 1 774 . 1 1 60 60 ILE N N 15 128.230 0.012 . . . . . A 60 ILE N . 25716 1 775 . 1 1 61 61 PRO HA H 1 4.501 0.006 . . . . . A 61 PRO HA . 25716 1 776 . 1 1 61 61 PRO HB2 H 1 1.960 0.005 . . . . . A 61 PRO HB2 . 25716 1 777 . 1 1 61 61 PRO HB3 H 1 2.213 0.006 . . . . . A 61 PRO HB3 . 25716 1 778 . 1 1 61 61 PRO HG2 H 1 1.642 0.002 . . . . . A 61 PRO HG2 . 25716 1 779 . 1 1 61 61 PRO HG3 H 1 1.587 0.002 . . . . . A 61 PRO HG3 . 25716 1 780 . 1 1 61 61 PRO HD2 H 1 3.762 0.002 . . . . . A 61 PRO HD2 . 25716 1 781 . 1 1 61 61 PRO HD3 H 1 2.893 0.005 . . . . . A 61 PRO HD3 . 25716 1 782 . 1 1 61 61 PRO CA C 13 62.352 0.026 . . . . . A 61 PRO CA . 25716 1 783 . 1 1 61 61 PRO CB C 13 32.469 0.084 . . . . . A 61 PRO CB . 25716 1 784 . 1 1 61 61 PRO CG C 13 26.700 0.040 . . . . . A 61 PRO CG . 25716 1 785 . 1 1 61 61 PRO CD C 13 51.099 0.037 . . . . . A 61 PRO CD . 25716 1 786 . 1 1 62 62 SER HA H 1 4.058 0.001 . . . . . A 62 SER HA . 25716 1 787 . 1 1 62 62 SER HB2 H 1 3.963 0.003 . . . . . A 62 SER HB2 . 25716 1 788 . 1 1 62 62 SER HB3 H 1 3.963 0.003 . . . . . A 62 SER HB3 . 25716 1 789 . 1 1 62 62 SER C C 13 173.269 0.000 . . . . . A 62 SER C . 25716 1 790 . 1 1 62 62 SER CA C 13 61.511 0.053 . . . . . A 62 SER CA . 25716 1 791 . 1 1 62 62 SER CB C 13 62.646 0.023 . . . . . A 62 SER CB . 25716 1 792 . 1 1 63 63 THR H H 1 7.307 0.004 . . . . . A 63 THR H . 25716 1 793 . 1 1 63 63 THR HA H 1 4.066 0.004 . . . . . A 63 THR HA . 25716 1 794 . 1 1 63 63 THR HB H 1 4.389 0.003 . . . . . A 63 THR HB . 25716 1 795 . 1 1 63 63 THR HG21 H 1 1.268 0.001 . . . . . A 63 THR HG21 . 25716 1 796 . 1 1 63 63 THR HG22 H 1 1.268 0.001 . . . . . A 63 THR HG22 . 25716 1 797 . 1 1 63 63 THR HG23 H 1 1.268 0.001 . . . . . A 63 THR HG23 . 25716 1 798 . 1 1 63 63 THR C C 13 172.917 0.000 . . . . . A 63 THR C . 25716 1 799 . 1 1 63 63 THR CA C 13 63.007 0.066 . . . . . A 63 THR CA . 25716 1 800 . 1 1 63 63 THR CB C 13 69.323 0.041 . . . . . A 63 THR CB . 25716 1 801 . 1 1 63 63 THR CG2 C 13 21.802 0.052 . . . . . A 63 THR CG2 . 25716 1 802 . 1 1 63 63 THR N N 15 110.178 0.028 . . . . . A 63 THR N . 25716 1 803 . 1 1 64 64 HIS H H 1 8.132 0.004 . . . . . A 64 HIS H . 25716 1 804 . 1 1 64 64 HIS HA H 1 4.495 0.007 . . . . . A 64 HIS HA . 25716 1 805 . 1 1 64 64 HIS HB2 H 1 2.848 0.005 . . . . . A 64 HIS HB2 . 25716 1 806 . 1 1 64 64 HIS HB3 H 1 2.723 0.005 . . . . . A 64 HIS HB3 . 25716 1 807 . 1 1 64 64 HIS HD2 H 1 6.000 0.013 . . . . . A 64 HIS HD2 . 25716 1 808 . 1 1 64 64 HIS C C 13 171.495 0.000 . . . . . A 64 HIS C . 25716 1 809 . 1 1 64 64 HIS CA C 13 56.203 0.052 . . . . . A 64 HIS CA . 25716 1 810 . 1 1 64 64 HIS CB C 13 29.814 0.035 . . . . . A 64 HIS CB . 25716 1 811 . 1 1 64 64 HIS CD2 C 13 117.160 0.016 . . . . . A 64 HIS CD2 . 25716 1 812 . 1 1 64 64 HIS N N 15 121.862 0.023 . . . . . A 64 HIS N . 25716 1 813 . 1 1 65 65 ILE H H 1 7.223 0.010 . . . . . A 65 ILE H . 25716 1 814 . 1 1 65 65 ILE HA H 1 4.165 0.003 . . . . . A 65 ILE HA . 25716 1 815 . 1 1 65 65 ILE HB H 1 1.894 0.007 . . . . . A 65 ILE HB . 25716 1 816 . 1 1 65 65 ILE HG12 H 1 1.546 0.004 . . . . . A 65 ILE HG12 . 25716 1 817 . 1 1 65 65 ILE HG13 H 1 0.904 0.006 . . . . . A 65 ILE HG13 . 25716 1 818 . 1 1 65 65 ILE HG21 H 1 0.655 0.006 . . . . . A 65 ILE HG21 . 25716 1 819 . 1 1 65 65 ILE HG22 H 1 0.655 0.006 . . . . . A 65 ILE HG22 . 25716 1 820 . 1 1 65 65 ILE HG23 H 1 0.655 0.006 . . . . . A 65 ILE HG23 . 25716 1 821 . 1 1 65 65 ILE HD11 H 1 0.728 0.004 . . . . . A 65 ILE HD11 . 25716 1 822 . 1 1 65 65 ILE HD12 H 1 0.728 0.004 . . . . . A 65 ILE HD12 . 25716 1 823 . 1 1 65 65 ILE HD13 H 1 0.728 0.004 . . . . . A 65 ILE HD13 . 25716 1 824 . 1 1 65 65 ILE C C 13 172.049 0.000 . . . . . A 65 ILE C . 25716 1 825 . 1 1 65 65 ILE CA C 13 60.576 0.051 . . . . . A 65 ILE CA . 25716 1 826 . 1 1 65 65 ILE CB C 13 35.561 0.016 . . . . . A 65 ILE CB . 25716 1 827 . 1 1 65 65 ILE CG1 C 13 26.599 0.046 . . . . . A 65 ILE CG1 . 25716 1 828 . 1 1 65 65 ILE CG2 C 13 18.121 0.049 . . . . . A 65 ILE CG2 . 25716 1 829 . 1 1 65 65 ILE CD1 C 13 13.424 0.068 . . . . . A 65 ILE CD1 . 25716 1 830 . 1 1 65 65 ILE N N 15 118.536 0.055 . . . . . A 65 ILE N . 25716 1 831 . 1 1 66 66 THR H H 1 7.943 0.013 . . . . . A 66 THR H . 25716 1 832 . 1 1 66 66 THR HA H 1 4.635 0.005 . . . . . A 66 THR HA . 25716 1 833 . 1 1 66 66 THR HB H 1 4.433 0.007 . . . . . A 66 THR HB . 25716 1 834 . 1 1 66 66 THR HG21 H 1 1.212 0.006 . . . . . A 66 THR HG21 . 25716 1 835 . 1 1 66 66 THR HG22 H 1 1.212 0.006 . . . . . A 66 THR HG22 . 25716 1 836 . 1 1 66 66 THR HG23 H 1 1.212 0.006 . . . . . A 66 THR HG23 . 25716 1 837 . 1 1 66 66 THR C C 13 172.176 0.000 . . . . . A 66 THR C . 25716 1 838 . 1 1 66 66 THR CA C 13 59.827 0.054 . . . . . A 66 THR CA . 25716 1 839 . 1 1 66 66 THR CB C 13 70.679 0.050 . . . . . A 66 THR CB . 25716 1 840 . 1 1 66 66 THR CG2 C 13 21.251 0.015 . . . . . A 66 THR CG2 . 25716 1 841 . 1 1 66 66 THR N N 15 114.529 0.067 . . . . . A 66 THR N . 25716 1 842 . 1 1 67 67 GLY H H 1 8.736 0.005 . . . . . A 67 GLY H . 25716 1 843 . 1 1 67 67 GLY HA2 H 1 3.903 0.008 . . . . . A 67 GLY HA2 . 25716 1 844 . 1 1 67 67 GLY HA3 H 1 3.645 0.005 . . . . . A 67 GLY HA3 . 25716 1 845 . 1 1 67 67 GLY C C 13 172.080 0.000 . . . . . A 67 GLY C . 25716 1 846 . 1 1 67 67 GLY CA C 13 47.245 0.056 . . . . . A 67 GLY CA . 25716 1 847 . 1 1 67 67 GLY N N 15 109.454 0.026 . . . . . A 67 GLY N . 25716 1 848 . 1 1 68 68 LYS H H 1 7.968 0.005 . . . . . A 68 LYS H . 25716 1 849 . 1 1 68 68 LYS HA H 1 3.851 0.003 . . . . . A 68 LYS HA . 25716 1 850 . 1 1 68 68 LYS HB2 H 1 1.524 0.006 . . . . . A 68 LYS HB2 . 25716 1 851 . 1 1 68 68 LYS HB3 H 1 1.165 0.005 . . . . . A 68 LYS HB3 . 25716 1 852 . 1 1 68 68 LYS HG2 H 1 0.781 0.005 . . . . . A 68 LYS HG2 . 25716 1 853 . 1 1 68 68 LYS HG3 H 1 0.572 0.004 . . . . . A 68 LYS HG3 . 25716 1 854 . 1 1 68 68 LYS HD2 H 1 1.333 0.002 . . . . . A 68 LYS HD2 . 25716 1 855 . 1 1 68 68 LYS HD3 H 1 1.264 0.005 . . . . . A 68 LYS HD3 . 25716 1 856 . 1 1 68 68 LYS HE2 H 1 2.675 0.004 . . . . . A 68 LYS HE2 . 25716 1 857 . 1 1 68 68 LYS HE3 H 1 2.675 0.004 . . . . . A 68 LYS HE3 . 25716 1 858 . 1 1 68 68 LYS C C 13 174.455 0.000 . . . . . A 68 LYS C . 25716 1 859 . 1 1 68 68 LYS CA C 13 58.697 0.082 . . . . . A 68 LYS CA . 25716 1 860 . 1 1 68 68 LYS CB C 13 32.350 0.034 . . . . . A 68 LYS CB . 25716 1 861 . 1 1 68 68 LYS CG C 13 24.081 0.031 . . . . . A 68 LYS CG . 25716 1 862 . 1 1 68 68 LYS CD C 13 29.248 0.034 . . . . . A 68 LYS CD . 25716 1 863 . 1 1 68 68 LYS CE C 13 41.896 0.026 . . . . . A 68 LYS CE . 25716 1 864 . 1 1 68 68 LYS N N 15 118.551 0.021 . . . . . A 68 LYS N . 25716 1 865 . 1 1 69 69 TYR H H 1 6.826 0.010 . . . . . A 69 TYR H . 25716 1 866 . 1 1 69 69 TYR HA H 1 4.213 0.004 . . . . . A 69 TYR HA . 25716 1 867 . 1 1 69 69 TYR HB2 H 1 3.207 0.008 . . . . . A 69 TYR HB2 . 25716 1 868 . 1 1 69 69 TYR HB3 H 1 3.009 0.009 . . . . . A 69 TYR HB3 . 25716 1 869 . 1 1 69 69 TYR HD1 H 1 7.335 0.007 . . . . . A 69 TYR HD1 . 25716 1 870 . 1 1 69 69 TYR HD2 H 1 7.335 0.007 . . . . . A 69 TYR HD2 . 25716 1 871 . 1 1 69 69 TYR HE1 H 1 6.586 0.008 . . . . . A 69 TYR HE1 . 25716 1 872 . 1 1 69 69 TYR HE2 H 1 6.586 0.008 . . . . . A 69 TYR HE2 . 25716 1 873 . 1 1 69 69 TYR C C 13 171.772 0.000 . . . . . A 69 TYR C . 25716 1 874 . 1 1 69 69 TYR CA C 13 59.212 0.037 . . . . . A 69 TYR CA . 25716 1 875 . 1 1 69 69 TYR CB C 13 38.555 0.041 . . . . . A 69 TYR CB . 25716 1 876 . 1 1 69 69 TYR CD1 C 13 133.609 0.039 . . . . . A 69 TYR CD1 . 25716 1 877 . 1 1 69 69 TYR CE1 C 13 117.567 0.061 . . . . . A 69 TYR CE1 . 25716 1 878 . 1 1 69 69 TYR N N 15 115.203 0.024 . . . . . A 69 TYR N . 25716 1 879 . 1 1 70 70 PHE H H 1 7.327 0.011 . . . . . A 70 PHE H . 25716 1 880 . 1 1 70 70 PHE HA H 1 4.629 0.008 . . . . . A 70 PHE HA . 25716 1 881 . 1 1 70 70 PHE HB2 H 1 3.436 0.010 . . . . . A 70 PHE HB2 . 25716 1 882 . 1 1 70 70 PHE HB3 H 1 2.503 0.009 . . . . . A 70 PHE HB3 . 25716 1 883 . 1 1 70 70 PHE HD1 H 1 7.317 0.006 . . . . . A 70 PHE HD1 . 25716 1 884 . 1 1 70 70 PHE HD2 H 1 7.317 0.006 . . . . . A 70 PHE HD2 . 25716 1 885 . 1 1 70 70 PHE HE1 H 1 7.210 0.005 . . . . . A 70 PHE HE1 . 25716 1 886 . 1 1 70 70 PHE HE2 H 1 7.210 0.005 . . . . . A 70 PHE HE2 . 25716 1 887 . 1 1 70 70 PHE HZ H 1 6.998 0.007 . . . . . A 70 PHE HZ . 25716 1 888 . 1 1 70 70 PHE C C 13 171.998 0.000 . . . . . A 70 PHE C . 25716 1 889 . 1 1 70 70 PHE CA C 13 57.245 0.062 . . . . . A 70 PHE CA . 25716 1 890 . 1 1 70 70 PHE CB C 13 40.329 0.020 . . . . . A 70 PHE CB . 25716 1 891 . 1 1 70 70 PHE CD2 C 13 131.977 0.094 . . . . . A 70 PHE CD2 . 25716 1 892 . 1 1 70 70 PHE CE2 C 13 130.521 0.079 . . . . . A 70 PHE CE2 . 25716 1 893 . 1 1 70 70 PHE CZ C 13 128.306 0.070 . . . . . A 70 PHE CZ . 25716 1 894 . 1 1 70 70 PHE N N 15 112.140 0.001 . . . . . A 70 PHE N . 25716 1 895 . 1 1 71 71 LYS H H 1 6.925 0.003 . . . . . A 71 LYS H . 25716 1 896 . 1 1 71 71 LYS HA H 1 3.875 0.003 . . . . . A 71 LYS HA . 25716 1 897 . 1 1 71 71 LYS HB2 H 1 1.987 0.005 . . . . . A 71 LYS HB2 . 25716 1 898 . 1 1 71 71 LYS HB3 H 1 1.731 0.005 . . . . . A 71 LYS HB3 . 25716 1 899 . 1 1 71 71 LYS HG2 H 1 1.331 0.003 . . . . . A 71 LYS HG2 . 25716 1 900 . 1 1 71 71 LYS HG3 H 1 1.299 0.003 . . . . . A 71 LYS HG3 . 25716 1 901 . 1 1 71 71 LYS HD2 H 1 1.630 0.001 . . . . . A 71 LYS HD2 . 25716 1 902 . 1 1 71 71 LYS HD3 H 1 1.583 0.001 . . . . . A 71 LYS HD3 . 25716 1 903 . 1 1 71 71 LYS HE2 H 1 2.955 0.008 . . . . . A 71 LYS HE2 . 25716 1 904 . 1 1 71 71 LYS HE3 H 1 2.955 0.008 . . . . . A 71 LYS HE3 . 25716 1 905 . 1 1 71 71 LYS C C 13 172.963 0.000 . . . . . A 71 LYS C . 25716 1 906 . 1 1 71 71 LYS CA C 13 59.667 0.036 . . . . . A 71 LYS CA . 25716 1 907 . 1 1 71 71 LYS CB C 13 33.074 0.070 . . . . . A 71 LYS CB . 25716 1 908 . 1 1 71 71 LYS CG C 13 23.728 0.024 . . . . . A 71 LYS CG . 25716 1 909 . 1 1 71 71 LYS CD C 13 29.468 0.035 . . . . . A 71 LYS CD . 25716 1 910 . 1 1 71 71 LYS CE C 13 42.001 0.032 . . . . . A 71 LYS CE . 25716 1 911 . 1 1 71 71 LYS N N 15 113.603 0.007 . . . . . A 71 LYS N . 25716 1 912 . 1 1 72 72 ASP H H 1 7.363 0.007 . . . . . A 72 ASP H . 25716 1 913 . 1 1 72 72 ASP HA H 1 4.441 0.002 . . . . . A 72 ASP HA . 25716 1 914 . 1 1 72 72 ASP HB2 H 1 3.138 0.005 . . . . . A 72 ASP HB2 . 25716 1 915 . 1 1 72 72 ASP HB3 H 1 3.017 0.008 . . . . . A 72 ASP HB3 . 25716 1 916 . 1 1 72 72 ASP C C 13 172.750 0.000 . . . . . A 72 ASP C . 25716 1 917 . 1 1 72 72 ASP CA C 13 52.378 0.079 . . . . . A 72 ASP CA . 25716 1 918 . 1 1 72 72 ASP CB C 13 42.426 0.060 . . . . . A 72 ASP CB . 25716 1 919 . 1 1 72 72 ASP N N 15 110.434 0.017 . . . . . A 72 ASP N . 25716 1 920 . 1 1 73 73 LEU H H 1 9.983 0.006 . . . . . A 73 LEU H . 25716 1 921 . 1 1 73 73 LEU HA H 1 3.920 0.005 . . . . . A 73 LEU HA . 25716 1 922 . 1 1 73 73 LEU HB2 H 1 1.771 0.002 . . . . . A 73 LEU HB2 . 25716 1 923 . 1 1 73 73 LEU HB3 H 1 1.539 0.004 . . . . . A 73 LEU HB3 . 25716 1 924 . 1 1 73 73 LEU HG H 1 1.775 0.004 . . . . . A 73 LEU HG . 25716 1 925 . 1 1 73 73 LEU HD11 H 1 0.855 0.002 . . . . . A 73 LEU HD11 . 25716 1 926 . 1 1 73 73 LEU HD12 H 1 0.855 0.002 . . . . . A 73 LEU HD12 . 25716 1 927 . 1 1 73 73 LEU HD13 H 1 0.855 0.002 . . . . . A 73 LEU HD13 . 25716 1 928 . 1 1 73 73 LEU HD21 H 1 0.868 0.002 . . . . . A 73 LEU HD21 . 25716 1 929 . 1 1 73 73 LEU HD22 H 1 0.868 0.002 . . . . . A 73 LEU HD22 . 25716 1 930 . 1 1 73 73 LEU HD23 H 1 0.868 0.002 . . . . . A 73 LEU HD23 . 25716 1 931 . 1 1 73 73 LEU C C 13 176.648 0.000 . . . . . A 73 LEU C . 25716 1 932 . 1 1 73 73 LEU CA C 13 58.120 0.052 . . . . . A 73 LEU CA . 25716 1 933 . 1 1 73 73 LEU CB C 13 42.574 0.018 . . . . . A 73 LEU CB . 25716 1 934 . 1 1 73 73 LEU CG C 13 27.162 0.014 . . . . . A 73 LEU CG . 25716 1 935 . 1 1 73 73 LEU CD1 C 13 24.800 0.023 . . . . . A 73 LEU CD1 . 25716 1 936 . 1 1 73 73 LEU CD2 C 13 24.794 0.025 . . . . . A 73 LEU CD2 . 25716 1 937 . 1 1 73 73 LEU N N 15 120.273 0.005 . . . . . A 73 LEU N . 25716 1 938 . 1 1 74 74 ASN H H 1 7.893 0.008 . . . . . A 74 ASN H . 25716 1 939 . 1 1 74 74 ASN HA H 1 4.405 0.004 . . . . . A 74 ASN HA . 25716 1 940 . 1 1 74 74 ASN HB2 H 1 2.839 0.004 . . . . . A 74 ASN HB2 . 25716 1 941 . 1 1 74 74 ASN HB3 H 1 2.643 0.003 . . . . . A 74 ASN HB3 . 25716 1 942 . 1 1 74 74 ASN HD21 H 1 6.901 0.006 . . . . . A 74 ASN HD21 . 25716 1 943 . 1 1 74 74 ASN HD22 H 1 7.717 0.007 . . . . . A 74 ASN HD22 . 25716 1 944 . 1 1 74 74 ASN C C 13 174.659 0.000 . . . . . A 74 ASN C . 25716 1 945 . 1 1 74 74 ASN CA C 13 56.287 0.035 . . . . . A 74 ASN CA . 25716 1 946 . 1 1 74 74 ASN CB C 13 37.579 0.027 . . . . . A 74 ASN CB . 25716 1 947 . 1 1 74 74 ASN N N 15 119.506 0.028 . . . . . A 74 ASN N . 25716 1 948 . 1 1 74 74 ASN ND2 N 15 111.337 0.008 . . . . . A 74 ASN ND2 . 25716 1 949 . 1 1 75 75 ALA H H 1 8.951 0.009 . . . . . A 75 ALA H . 25716 1 950 . 1 1 75 75 ALA HA H 1 4.097 0.003 . . . . . A 75 ALA HA . 25716 1 951 . 1 1 75 75 ALA HB1 H 1 1.449 0.003 . . . . . A 75 ALA HB1 . 25716 1 952 . 1 1 75 75 ALA HB2 H 1 1.449 0.003 . . . . . A 75 ALA HB2 . 25716 1 953 . 1 1 75 75 ALA HB3 H 1 1.449 0.003 . . . . . A 75 ALA HB3 . 25716 1 954 . 1 1 75 75 ALA C C 13 177.809 0.000 . . . . . A 75 ALA C . 25716 1 955 . 1 1 75 75 ALA CA C 13 55.365 0.045 . . . . . A 75 ALA CA . 25716 1 956 . 1 1 75 75 ALA CB C 13 18.572 0.026 . . . . . A 75 ALA CB . 25716 1 957 . 1 1 75 75 ALA N N 15 125.068 0.000 . . . . . A 75 ALA N . 25716 1 958 . 1 1 76 76 ILE H H 1 8.386 0.006 . . . . . A 76 ILE H . 25716 1 959 . 1 1 76 76 ILE HA H 1 3.615 0.007 . . . . . A 76 ILE HA . 25716 1 960 . 1 1 76 76 ILE HB H 1 1.637 0.003 . . . . . A 76 ILE HB . 25716 1 961 . 1 1 76 76 ILE HG12 H 1 1.869 0.007 . . . . . A 76 ILE HG12 . 25716 1 962 . 1 1 76 76 ILE HG13 H 1 0.754 0.005 . . . . . A 76 ILE HG13 . 25716 1 963 . 1 1 76 76 ILE HG21 H 1 0.779 0.002 . . . . . A 76 ILE HG21 . 25716 1 964 . 1 1 76 76 ILE HG22 H 1 0.779 0.002 . . . . . A 76 ILE HG22 . 25716 1 965 . 1 1 76 76 ILE HG23 H 1 0.779 0.002 . . . . . A 76 ILE HG23 . 25716 1 966 . 1 1 76 76 ILE HD11 H 1 0.679 0.002 . . . . . A 76 ILE HD11 . 25716 1 967 . 1 1 76 76 ILE HD12 H 1 0.679 0.002 . . . . . A 76 ILE HD12 . 25716 1 968 . 1 1 76 76 ILE HD13 H 1 0.679 0.002 . . . . . A 76 ILE HD13 . 25716 1 969 . 1 1 76 76 ILE C C 13 175.344 0.000 . . . . . A 76 ILE C . 25716 1 970 . 1 1 76 76 ILE CA C 13 65.272 0.056 . . . . . A 76 ILE CA . 25716 1 971 . 1 1 76 76 ILE CB C 13 39.056 0.038 . . . . . A 76 ILE CB . 25716 1 972 . 1 1 76 76 ILE CG1 C 13 29.569 0.050 . . . . . A 76 ILE CG1 . 25716 1 973 . 1 1 76 76 ILE CG2 C 13 17.670 0.025 . . . . . A 76 ILE CG2 . 25716 1 974 . 1 1 76 76 ILE CD1 C 13 14.576 0.032 . . . . . A 76 ILE CD1 . 25716 1 975 . 1 1 76 76 ILE N N 15 119.561 0.017 . . . . . A 76 ILE N . 25716 1 976 . 1 1 77 77 SER H H 1 8.250 0.008 . . . . . A 77 SER H . 25716 1 977 . 1 1 77 77 SER HA H 1 3.878 0.007 . . . . . A 77 SER HA . 25716 1 978 . 1 1 77 77 SER HB2 H 1 3.927 0.002 . . . . . A 77 SER HB2 . 25716 1 979 . 1 1 77 77 SER HB3 H 1 3.884 0.004 . . . . . A 77 SER HB3 . 25716 1 980 . 1 1 77 77 SER C C 13 173.592 0.000 . . . . . A 77 SER C . 25716 1 981 . 1 1 77 77 SER CA C 13 62.733 0.029 . . . . . A 77 SER CA . 25716 1 982 . 1 1 77 77 SER CB C 13 62.864 0.057 . . . . . A 77 SER CB . 25716 1 983 . 1 1 77 77 SER N N 15 114.090 0.011 . . . . . A 77 SER N . 25716 1 984 . 1 1 78 78 ARG H H 1 8.086 0.011 . . . . . A 78 ARG H . 25716 1 985 . 1 1 78 78 ARG HA H 1 4.129 0.005 . . . . . A 78 ARG HA . 25716 1 986 . 1 1 78 78 ARG HB2 H 1 1.970 0.005 . . . . . A 78 ARG HB2 . 25716 1 987 . 1 1 78 78 ARG HB3 H 1 1.970 0.005 . . . . . A 78 ARG HB3 . 25716 1 988 . 1 1 78 78 ARG HG2 H 1 1.785 0.001 . . . . . A 78 ARG HG2 . 25716 1 989 . 1 1 78 78 ARG HG3 H 1 1.672 0.002 . . . . . A 78 ARG HG3 . 25716 1 990 . 1 1 78 78 ARG HD2 H 1 3.209 0.002 . . . . . A 78 ARG HD2 . 25716 1 991 . 1 1 78 78 ARG HD3 H 1 3.209 0.002 . . . . . A 78 ARG HD3 . 25716 1 992 . 1 1 78 78 ARG C C 13 176.111 0.000 . . . . . A 78 ARG C . 25716 1 993 . 1 1 78 78 ARG CA C 13 59.328 0.011 . . . . . A 78 ARG CA . 25716 1 994 . 1 1 78 78 ARG CB C 13 29.814 0.027 . . . . . A 78 ARG CB . 25716 1 995 . 1 1 78 78 ARG CG C 13 27.344 0.068 . . . . . A 78 ARG CG . 25716 1 996 . 1 1 78 78 ARG CD C 13 43.289 0.026 . . . . . A 78 ARG CD . 25716 1 997 . 1 1 78 78 ARG N N 15 121.670 0.005 . . . . . A 78 ARG N . 25716 1 998 . 1 1 79 79 THR H H 1 8.351 0.012 . . . . . A 79 THR H . 25716 1 999 . 1 1 79 79 THR HA H 1 4.525 0.005 . . . . . A 79 THR HA . 25716 1 1000 . 1 1 79 79 THR HB H 1 3.914 0.004 . . . . . A 79 THR HB . 25716 1 1001 . 1 1 79 79 THR HG21 H 1 1.064 0.003 . . . . . A 79 THR HG21 . 25716 1 1002 . 1 1 79 79 THR HG22 H 1 1.064 0.003 . . . . . A 79 THR HG22 . 25716 1 1003 . 1 1 79 79 THR HG23 H 1 1.064 0.003 . . . . . A 79 THR HG23 . 25716 1 1004 . 1 1 79 79 THR C C 13 173.364 0.000 . . . . . A 79 THR C . 25716 1 1005 . 1 1 79 79 THR CA C 13 68.289 0.017 . . . . . A 79 THR CA . 25716 1 1006 . 1 1 79 79 THR CB C 13 67.268 0.038 . . . . . A 79 THR CB . 25716 1 1007 . 1 1 79 79 THR CG2 C 13 21.049 0.017 . . . . . A 79 THR CG2 . 25716 1 1008 . 1 1 79 79 THR N N 15 118.928 0.000 . . . . . A 79 THR N . 25716 1 1009 . 1 1 80 80 VAL H H 1 8.242 0.004 . . . . . A 80 VAL H . 25716 1 1010 . 1 1 80 80 VAL HA H 1 3.339 0.003 . . . . . A 80 VAL HA . 25716 1 1011 . 1 1 80 80 VAL HB H 1 2.161 0.002 . . . . . A 80 VAL HB . 25716 1 1012 . 1 1 80 80 VAL HG11 H 1 0.978 0.007 . . . . . A 80 VAL HG11 . 25716 1 1013 . 1 1 80 80 VAL HG12 H 1 0.978 0.007 . . . . . A 80 VAL HG12 . 25716 1 1014 . 1 1 80 80 VAL HG13 H 1 0.978 0.007 . . . . . A 80 VAL HG13 . 25716 1 1015 . 1 1 80 80 VAL HG21 H 1 0.873 0.004 . . . . . A 80 VAL HG21 . 25716 1 1016 . 1 1 80 80 VAL HG22 H 1 0.873 0.004 . . . . . A 80 VAL HG22 . 25716 1 1017 . 1 1 80 80 VAL HG23 H 1 0.873 0.004 . . . . . A 80 VAL HG23 . 25716 1 1018 . 1 1 80 80 VAL C C 13 174.438 0.000 . . . . . A 80 VAL C . 25716 1 1019 . 1 1 80 80 VAL CA C 13 67.603 0.019 . . . . . A 80 VAL CA . 25716 1 1020 . 1 1 80 80 VAL CB C 13 31.532 0.034 . . . . . A 80 VAL CB . 25716 1 1021 . 1 1 80 80 VAL CG1 C 13 23.838 0.015 . . . . . A 80 VAL CG1 . 25716 1 1022 . 1 1 80 80 VAL CG2 C 13 21.556 0.013 . . . . . A 80 VAL CG2 . 25716 1 1023 . 1 1 80 80 VAL N N 15 120.643 0.026 . . . . . A 80 VAL N . 25716 1 1024 . 1 1 81 81 GLU H H 1 8.296 0.009 . . . . . A 81 GLU H . 25716 1 1025 . 1 1 81 81 GLU HA H 1 3.943 0.003 . . . . . A 81 GLU HA . 25716 1 1026 . 1 1 81 81 GLU HB2 H 1 2.183 0.004 . . . . . A 81 GLU HB2 . 25716 1 1027 . 1 1 81 81 GLU HB3 H 1 2.107 0.008 . . . . . A 81 GLU HB3 . 25716 1 1028 . 1 1 81 81 GLU HG2 H 1 2.431 0.001 . . . . . A 81 GLU HG2 . 25716 1 1029 . 1 1 81 81 GLU HG3 H 1 2.244 0.003 . . . . . A 81 GLU HG3 . 25716 1 1030 . 1 1 81 81 GLU C C 13 176.961 0.000 . . . . . A 81 GLU C . 25716 1 1031 . 1 1 81 81 GLU CA C 13 59.974 0.092 . . . . . A 81 GLU CA . 25716 1 1032 . 1 1 81 81 GLU CB C 13 29.817 0.040 . . . . . A 81 GLU CB . 25716 1 1033 . 1 1 81 81 GLU CG C 13 36.673 0.022 . . . . . A 81 GLU CG . 25716 1 1034 . 1 1 81 81 GLU N N 15 118.067 0.002 . . . . . A 81 GLU N . 25716 1 1035 . 1 1 82 82 GLN H H 1 8.444 0.005 . . . . . A 82 GLN H . 25716 1 1036 . 1 1 82 82 GLN HA H 1 4.110 0.001 . . . . . A 82 GLN HA . 25716 1 1037 . 1 1 82 82 GLN HB2 H 1 2.287 0.002 . . . . . A 82 GLN HB2 . 25716 1 1038 . 1 1 82 82 GLN HB3 H 1 2.168 0.002 . . . . . A 82 GLN HB3 . 25716 1 1039 . 1 1 82 82 GLN HG2 H 1 2.540 0.003 . . . . . A 82 GLN HG2 . 25716 1 1040 . 1 1 82 82 GLN HG3 H 1 2.385 0.003 . . . . . A 82 GLN HG3 . 25716 1 1041 . 1 1 82 82 GLN HE21 H 1 6.817 0.005 . . . . . A 82 GLN HE21 . 25716 1 1042 . 1 1 82 82 GLN HE22 H 1 7.707 0.013 . . . . . A 82 GLN HE22 . 25716 1 1043 . 1 1 82 82 GLN C C 13 176.023 0.000 . . . . . A 82 GLN C . 25716 1 1044 . 1 1 82 82 GLN CA C 13 58.991 0.030 . . . . . A 82 GLN CA . 25716 1 1045 . 1 1 82 82 GLN CB C 13 28.136 0.020 . . . . . A 82 GLN CB . 25716 1 1046 . 1 1 82 82 GLN CG C 13 33.792 0.021 . . . . . A 82 GLN CG . 25716 1 1047 . 1 1 82 82 GLN N N 15 119.947 0.004 . . . . . A 82 GLN N . 25716 1 1048 . 1 1 82 82 GLN NE2 N 15 111.838 0.001 . . . . . A 82 GLN NE2 . 25716 1 1049 . 1 1 83 83 LEU H H 1 8.149 0.009 . . . . . A 83 LEU H . 25716 1 1050 . 1 1 83 83 LEU HA H 1 4.075 0.004 . . . . . A 83 LEU HA . 25716 1 1051 . 1 1 83 83 LEU HB2 H 1 1.778 0.004 . . . . . A 83 LEU HB2 . 25716 1 1052 . 1 1 83 83 LEU HB3 H 1 1.316 0.003 . . . . . A 83 LEU HB3 . 25716 1 1053 . 1 1 83 83 LEU HG H 1 1.775 0.004 . . . . . A 83 LEU HG . 25716 1 1054 . 1 1 83 83 LEU HD11 H 1 0.618 0.006 . . . . . A 83 LEU HD11 . 25716 1 1055 . 1 1 83 83 LEU HD12 H 1 0.618 0.006 . . . . . A 83 LEU HD12 . 25716 1 1056 . 1 1 83 83 LEU HD13 H 1 0.618 0.006 . . . . . A 83 LEU HD13 . 25716 1 1057 . 1 1 83 83 LEU HD21 H 1 0.604 0.002 . . . . . A 83 LEU HD21 . 25716 1 1058 . 1 1 83 83 LEU HD22 H 1 0.604 0.002 . . . . . A 83 LEU HD22 . 25716 1 1059 . 1 1 83 83 LEU HD23 H 1 0.604 0.002 . . . . . A 83 LEU HD23 . 25716 1 1060 . 1 1 83 83 LEU C C 13 177.753 0.000 . . . . . A 83 LEU C . 25716 1 1061 . 1 1 83 83 LEU CA C 13 57.453 0.057 . . . . . A 83 LEU CA . 25716 1 1062 . 1 1 83 83 LEU CB C 13 41.673 0.038 . . . . . A 83 LEU CB . 25716 1 1063 . 1 1 83 83 LEU CG C 13 27.197 0.057 . . . . . A 83 LEU CG . 25716 1 1064 . 1 1 83 83 LEU CD1 C 13 27.406 0.030 . . . . . A 83 LEU CD1 . 25716 1 1065 . 1 1 83 83 LEU CD2 C 13 22.080 0.031 . . . . . A 83 LEU CD2 . 25716 1 1066 . 1 1 83 83 LEU N N 15 119.916 0.000 . . . . . A 83 LEU N . 25716 1 1067 . 1 1 84 84 LYS H H 1 8.373 0.006 . . . . . A 84 LYS H . 25716 1 1068 . 1 1 84 84 LYS HA H 1 3.951 0.009 . . . . . A 84 LYS HA . 25716 1 1069 . 1 1 84 84 LYS HB2 H 1 1.911 0.003 . . . . . A 84 LYS HB2 . 25716 1 1070 . 1 1 84 84 LYS HB3 H 1 1.832 0.002 . . . . . A 84 LYS HB3 . 25716 1 1071 . 1 1 84 84 LYS HG2 H 1 1.537 0.006 . . . . . A 84 LYS HG2 . 25716 1 1072 . 1 1 84 84 LYS HG3 H 1 1.390 0.011 . . . . . A 84 LYS HG3 . 25716 1 1073 . 1 1 84 84 LYS HD2 H 1 1.607 0.003 . . . . . A 84 LYS HD2 . 25716 1 1074 . 1 1 84 84 LYS HD3 H 1 1.582 0.002 . . . . . A 84 LYS HD3 . 25716 1 1075 . 1 1 84 84 LYS HE2 H 1 2.915 0.001 . . . . . A 84 LYS HE2 . 25716 1 1076 . 1 1 84 84 LYS HE3 H 1 2.915 0.001 . . . . . A 84 LYS HE3 . 25716 1 1077 . 1 1 84 84 LYS C C 13 176.055 0.000 . . . . . A 84 LYS C . 25716 1 1078 . 1 1 84 84 LYS CA C 13 59.328 0.008 . . . . . A 84 LYS CA . 25716 1 1079 . 1 1 84 84 LYS CB C 13 32.291 0.021 . . . . . A 84 LYS CB . 25716 1 1080 . 1 1 84 84 LYS CG C 13 25.058 0.026 . . . . . A 84 LYS CG . 25716 1 1081 . 1 1 84 84 LYS CD C 13 29.365 0.054 . . . . . A 84 LYS CD . 25716 1 1082 . 1 1 84 84 LYS CE C 13 41.716 0.029 . . . . . A 84 LYS CE . 25716 1 1083 . 1 1 84 84 LYS N N 15 121.059 0.011 . . . . . A 84 LYS N . 25716 1 1084 . 1 1 85 85 ALA H H 1 7.854 0.010 . . . . . A 85 ALA H . 25716 1 1085 . 1 1 85 85 ALA HA H 1 4.188 0.004 . . . . . A 85 ALA HA . 25716 1 1086 . 1 1 85 85 ALA HB1 H 1 1.522 0.001 . . . . . A 85 ALA HB1 . 25716 1 1087 . 1 1 85 85 ALA HB2 H 1 1.522 0.001 . . . . . A 85 ALA HB2 . 25716 1 1088 . 1 1 85 85 ALA HB3 H 1 1.522 0.001 . . . . . A 85 ALA HB3 . 25716 1 1089 . 1 1 85 85 ALA C C 13 177.240 0.000 . . . . . A 85 ALA C . 25716 1 1090 . 1 1 85 85 ALA CA C 13 54.423 0.017 . . . . . A 85 ALA CA . 25716 1 1091 . 1 1 85 85 ALA CB C 13 18.193 0.009 . . . . . A 85 ALA CB . 25716 1 1092 . 1 1 85 85 ALA N N 15 122.134 0.002 . . . . . A 85 ALA N . 25716 1 1093 . 1 1 86 86 GLU H H 1 8.059 0.005 . . . . . A 86 GLU H . 25716 1 1094 . 1 1 86 86 GLU HA H 1 4.115 0.000 . . . . . A 86 GLU HA . 25716 1 1095 . 1 1 86 86 GLU HB2 H 1 2.092 0.001 . . . . . A 86 GLU HB2 . 25716 1 1096 . 1 1 86 86 GLU HB3 H 1 2.066 0.001 . . . . . A 86 GLU HB3 . 25716 1 1097 . 1 1 86 86 GLU HG2 H 1 2.478 0.002 . . . . . A 86 GLU HG2 . 25716 1 1098 . 1 1 86 86 GLU HG3 H 1 2.272 0.004 . . . . . A 86 GLU HG3 . 25716 1 1099 . 1 1 86 86 GLU C C 13 175.547 0.000 . . . . . A 86 GLU C . 25716 1 1100 . 1 1 86 86 GLU CA C 13 58.199 0.009 . . . . . A 86 GLU CA . 25716 1 1101 . 1 1 86 86 GLU CB C 13 29.841 0.019 . . . . . A 86 GLU CB . 25716 1 1102 . 1 1 86 86 GLU CG C 13 36.573 0.062 . . . . . A 86 GLU CG . 25716 1 1103 . 1 1 86 86 GLU N N 15 117.813 0.001 . . . . . A 86 GLU N . 25716 1 1104 . 1 1 87 87 SER H H 1 7.908 0.005 . . . . . A 87 SER H . 25716 1 1105 . 1 1 87 87 SER HA H 1 4.362 0.003 . . . . . A 87 SER HA . 25716 1 1106 . 1 1 87 87 SER HB2 H 1 3.976 0.002 . . . . . A 87 SER HB2 . 25716 1 1107 . 1 1 87 87 SER HB3 H 1 3.976 0.002 . . . . . A 87 SER HB3 . 25716 1 1108 . 1 1 87 87 SER C C 13 172.405 0.000 . . . . . A 87 SER C . 25716 1 1109 . 1 1 87 87 SER CA C 13 59.806 0.038 . . . . . A 87 SER CA . 25716 1 1110 . 1 1 87 87 SER CB C 13 63.528 0.010 . . . . . A 87 SER CB . 25716 1 1111 . 1 1 87 87 SER N N 15 114.771 0.002 . . . . . A 87 SER N . 25716 1 1112 . 1 1 88 88 ALA H H 1 7.812 0.012 . . . . . A 88 ALA H . 25716 1 1113 . 1 1 88 88 ALA HA H 1 4.284 0.002 . . . . . A 88 ALA HA . 25716 1 1114 . 1 1 88 88 ALA HB1 H 1 1.437 0.001 . . . . . A 88 ALA HB1 . 25716 1 1115 . 1 1 88 88 ALA HB2 H 1 1.437 0.001 . . . . . A 88 ALA HB2 . 25716 1 1116 . 1 1 88 88 ALA HB3 H 1 1.437 0.001 . . . . . A 88 ALA HB3 . 25716 1 1117 . 1 1 88 88 ALA C C 13 175.489 0.000 . . . . . A 88 ALA C . 25716 1 1118 . 1 1 88 88 ALA CA C 13 53.087 0.010 . . . . . A 88 ALA CA . 25716 1 1119 . 1 1 88 88 ALA CB C 13 18.792 0.005 . . . . . A 88 ALA CB . 25716 1 1120 . 1 1 88 88 ALA N N 15 124.277 0.019 . . . . . A 88 ALA N . 25716 1 1121 . 1 1 89 89 LEU H H 1 7.769 0.006 . . . . . A 89 LEU H . 25716 1 1122 . 1 1 89 89 LEU HA H 1 4.219 0.002 . . . . . A 89 LEU HA . 25716 1 1123 . 1 1 89 89 LEU HB2 H 1 1.671 0.004 . . . . . A 89 LEU HB2 . 25716 1 1124 . 1 1 89 89 LEU HB3 H 1 1.517 0.005 . . . . . A 89 LEU HB3 . 25716 1 1125 . 1 1 89 89 LEU HG H 1 1.668 0.002 . . . . . A 89 LEU HG . 25716 1 1126 . 1 1 89 89 LEU HD11 H 1 0.899 0.000 . . . . . A 89 LEU HD11 . 25716 1 1127 . 1 1 89 89 LEU HD12 H 1 0.899 0.000 . . . . . A 89 LEU HD12 . 25716 1 1128 . 1 1 89 89 LEU HD13 H 1 0.899 0.000 . . . . . A 89 LEU HD13 . 25716 1 1129 . 1 1 89 89 LEU HD21 H 1 0.845 0.009 . . . . . A 89 LEU HD21 . 25716 1 1130 . 1 1 89 89 LEU HD22 H 1 0.845 0.009 . . . . . A 89 LEU HD22 . 25716 1 1131 . 1 1 89 89 LEU HD23 H 1 0.845 0.009 . . . . . A 89 LEU HD23 . 25716 1 1132 . 1 1 89 89 LEU C C 13 175.025 0.000 . . . . . A 89 LEU C . 25716 1 1133 . 1 1 89 89 LEU CA C 13 55.608 0.012 . . . . . A 89 LEU CA . 25716 1 1134 . 1 1 89 89 LEU CB C 13 42.213 0.031 . . . . . A 89 LEU CB . 25716 1 1135 . 1 1 89 89 LEU CG C 13 26.801 0.017 . . . . . A 89 LEU CG . 25716 1 1136 . 1 1 89 89 LEU CD1 C 13 24.999 0.000 . . . . . A 89 LEU CD1 . 25716 1 1137 . 1 1 89 89 LEU CD2 C 13 23.230 0.013 . . . . . A 89 LEU CD2 . 25716 1 1138 . 1 1 89 89 LEU N N 15 119.411 0.007 . . . . . A 89 LEU N . 25716 1 1139 . 1 1 90 90 GLU H H 1 8.059 0.007 . . . . . A 90 GLU H . 25716 1 1140 . 1 1 90 90 GLU HA H 1 4.139 0.003 . . . . . A 90 GLU HA . 25716 1 1141 . 1 1 90 90 GLU HB2 H 1 1.909 0.004 . . . . . A 90 GLU HB2 . 25716 1 1142 . 1 1 90 90 GLU HB3 H 1 1.909 0.004 . . . . . A 90 GLU HB3 . 25716 1 1143 . 1 1 90 90 GLU HG2 H 1 2.210 0.004 . . . . . A 90 GLU HG2 . 25716 1 1144 . 1 1 90 90 GLU HG3 H 1 2.115 0.008 . . . . . A 90 GLU HG3 . 25716 1 1145 . 1 1 90 90 GLU CA C 13 56.918 0.043 . . . . . A 90 GLU CA . 25716 1 1146 . 1 1 90 90 GLU CB C 13 30.016 0.000 . . . . . A 90 GLU CB . 25716 1 1147 . 1 1 90 90 GLU CG C 13 36.107 0.032 . . . . . A 90 GLU CG . 25716 1 1148 . 1 1 90 90 GLU N N 15 119.962 0.004 . . . . . A 90 GLU N . 25716 1 1149 . 2 2 1 1 PNS C28 C 13 73.965 0.025 . . . . . A 101 PNS C28 . 25716 1 1150 . 2 2 1 1 PNS C30 C 13 21.791 0.061 . . . . . A 101 PNS C30 . 25716 1 1151 . 2 2 1 1 PNS C31 C 13 23.459 0.075 . . . . . A 101 PNS C31 . 25716 1 1152 . 2 2 1 1 PNS C32 C 13 76.859 0.041 . . . . . A 101 PNS C32 . 25716 1 1153 . 2 2 1 1 PNS C37 C 13 38.273 0.046 . . . . . A 101 PNS C37 . 25716 1 1154 . 2 2 1 1 PNS C38 C 13 38.156 0.040 . . . . . A 101 PNS C38 . 25716 1 1155 . 2 2 1 1 PNS C42 C 13 45.135 0.021 . . . . . A 101 PNS C42 . 25716 1 1156 . 2 2 1 1 PNS C43 C 13 26.030 0.027 . . . . . A 101 PNS C43 . 25716 1 1157 . 2 2 1 1 PNS H282 H 1 3.453 0.007 . . . . . A 101 PNS H282 . 25716 1 1158 . 2 2 1 1 PNS H283 H 1 3.717 0.002 . . . . . A 101 PNS H283 . 25716 1 1159 . 2 2 1 1 PNS H32 H 1 4.003 0.005 . . . . . A 101 PNS H32 . 25716 1 1160 . 2 2 1 1 PNS H36 H 1 8.053 0.005 . . . . . A 101 PNS H36 . 25716 1 1161 . 2 2 1 1 PNS H372 H 1 3.469 0.003 . . . . . A 101 PNS H372 . 25716 1 1162 . 2 2 1 1 PNS H373 H 1 3.523 0.002 . . . . . A 101 PNS H373 . 25716 1 1163 . 2 2 1 1 PNS H41 H 1 8.192 0.020 . . . . . A 101 PNS H41 . 25716 1 1164 . 2 2 1 1 PNS N36 N 15 120.064 0.000 . . . . . A 101 PNS N36 . 25716 1 1165 . 2 2 1 1 PNS N41 N 15 123.943 0.000 . . . . . A 101 PNS N41 . 25716 1 1166 . 2 2 1 1 PNS H381 H 1 2.493 0.012 . . . . . A 101 PNS Q38 . 25716 1 1167 . 2 2 1 1 PNS H382 H 1 2.493 0.012 . . . . . A 101 PNS Q38 . 25716 1 1168 . 2 2 1 1 PNS H421 H 1 3.283 0.005 . . . . . A 101 PNS Q42 . 25716 1 1169 . 2 2 1 1 PNS H422 H 1 3.283 0.005 . . . . . A 101 PNS Q42 . 25716 1 1170 . 2 2 1 1 PNS H431 H 1 2.548 0.005 . . . . . A 101 PNS Q43 . 25716 1 1171 . 2 2 1 1 PNS H432 H 1 2.548 0.005 . . . . . A 101 PNS Q43 . 25716 1 1172 . 2 2 1 1 PNS H301 H 1 0.828 0.005 . . . . . A 101 PNS Q51 . 25716 1 1173 . 2 2 1 1 PNS H302 H 1 0.828 0.005 . . . . . A 101 PNS Q51 . 25716 1 1174 . 2 2 1 1 PNS H303 H 1 0.828 0.005 . . . . . A 101 PNS Q51 . 25716 1 1175 . 2 2 1 1 PNS H311 H 1 0.864 0.001 . . . . . A 101 PNS Q52 . 25716 1 1176 . 2 2 1 1 PNS H312 H 1 0.864 0.001 . . . . . A 101 PNS Q52 . 25716 1 1177 . 2 2 1 1 PNS H313 H 1 0.864 0.001 . . . . . A 101 PNS Q52 . 25716 1 stop_ save_