data_25717 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 25717 _Entry.Title ; PltL-pyrrolyl ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-17 _Entry.Accession_date 2015-07-17 _Entry.Last_release_date 2015-09-16 _Entry.Original_release_date 2015-09-16 _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. . . 25717 2 D. Lee . John . . 25717 3 Michael Burkart . D. . . 25717 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' . 25717 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PltL . 25717 'peptidyl carrier protein' . 25717 pyoluteorin . 25717 pyrrole . 25717 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25717 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 313 25717 '15N chemical shifts' 90 25717 '1H chemical shifts' 686 25717 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' 25717 1 . . 2015-09-16 2015-07-17 original author 'original release' 25717 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25716 'In complex with PNS' 25717 PDB 2N5I 'BMRB Entry Tracking System' 25717 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25717 _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. . . 25717 1 2 D. Lee . John . . 25717 1 3 Stanley Opella . J. . . 25717 1 4 Michael Burkart . D. . . 25717 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25717 _Assembly.ID 1 _Assembly.Name PltL-pyrrolyl _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 $entity A . yes native no no . . . 25717 1 2 entity_4EM 2 $entity_4EM B . yes native no no . . . 25717 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25717 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 10562.150 _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 . MET . 25717 1 2 . ASP . 25717 1 3 . GLY . 25717 1 4 . GLU . 25717 1 5 . GLU . 25717 1 6 . VAL . 25717 1 7 . LYS . 25717 1 8 . GLU . 25717 1 9 . LYS . 25717 1 10 . ILE . 25717 1 11 . ARG . 25717 1 12 . ARG . 25717 1 13 . TYR . 25717 1 14 . ILE . 25717 1 15 . MET . 25717 1 16 . GLU . 25717 1 17 . ASP . 25717 1 18 . LEU . 25717 1 19 . ILE . 25717 1 20 . GLY . 25717 1 21 . PRO . 25717 1 22 . SER . 25717 1 23 . ALA . 25717 1 24 . LYS . 25717 1 25 . GLU . 25717 1 26 . ASP . 25717 1 27 . GLU . 25717 1 28 . LEU . 25717 1 29 . ASP . 25717 1 30 . ASP . 25717 1 31 . GLN . 25717 1 32 . THR . 25717 1 33 . PRO . 25717 1 34 . LEU . 25717 1 35 . LEU . 25717 1 36 . GLU . 25717 1 37 . TRP . 25717 1 38 . GLY . 25717 1 39 . ILE . 25717 1 40 . LEU . 25717 1 41 . ASN . 25717 1 42 . SER . 25717 1 43 . MET . 25717 1 44 . ASN . 25717 1 45 . ILE . 25717 1 46 . VAL . 25717 1 47 . LYS . 25717 1 48 . LEU . 25717 1 49 . MET . 25717 1 50 . VAL . 25717 1 51 . TYR . 25717 1 52 . ILE . 25717 1 53 . ARG . 25717 1 54 . ASP . 25717 1 55 . GLU . 25717 1 56 . MET . 25717 1 57 . GLY . 25717 1 58 . VAL . 25717 1 59 . SER . 25717 1 60 . ILE . 25717 1 61 . PRO . 25717 1 62 . SER . 25717 1 63 . THR . 25717 1 64 . HIS . 25717 1 65 . ILE . 25717 1 66 . THR . 25717 1 67 . GLY . 25717 1 68 . LYS . 25717 1 69 . TYR . 25717 1 70 . PHE . 25717 1 71 . LYS . 25717 1 72 . ASP . 25717 1 73 . LEU . 25717 1 74 . ASN . 25717 1 75 . ALA . 25717 1 76 . ILE . 25717 1 77 . SER . 25717 1 78 . ARG . 25717 1 79 . THR . 25717 1 80 . VAL . 25717 1 81 . GLU . 25717 1 82 . GLN . 25717 1 83 . LEU . 25717 1 84 . LYS . 25717 1 85 . ALA . 25717 1 86 . GLU . 25717 1 87 . SER . 25717 1 88 . ALA . 25717 1 89 . LEU . 25717 1 90 . GLU . 25717 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 25717 1 . ASP 2 2 25717 1 . GLY 3 3 25717 1 . GLU 4 4 25717 1 . GLU 5 5 25717 1 . VAL 6 6 25717 1 . LYS 7 7 25717 1 . GLU 8 8 25717 1 . LYS 9 9 25717 1 . ILE 10 10 25717 1 . ARG 11 11 25717 1 . ARG 12 12 25717 1 . TYR 13 13 25717 1 . ILE 14 14 25717 1 . MET 15 15 25717 1 . GLU 16 16 25717 1 . ASP 17 17 25717 1 . LEU 18 18 25717 1 . ILE 19 19 25717 1 . GLY 20 20 25717 1 . PRO 21 21 25717 1 . SER 22 22 25717 1 . ALA 23 23 25717 1 . LYS 24 24 25717 1 . GLU 25 25 25717 1 . ASP 26 26 25717 1 . GLU 27 27 25717 1 . LEU 28 28 25717 1 . ASP 29 29 25717 1 . ASP 30 30 25717 1 . GLN 31 31 25717 1 . THR 32 32 25717 1 . PRO 33 33 25717 1 . LEU 34 34 25717 1 . LEU 35 35 25717 1 . GLU 36 36 25717 1 . TRP 37 37 25717 1 . GLY 38 38 25717 1 . ILE 39 39 25717 1 . LEU 40 40 25717 1 . ASN 41 41 25717 1 . SER 42 42 25717 1 . MET 43 43 25717 1 . ASN 44 44 25717 1 . ILE 45 45 25717 1 . VAL 46 46 25717 1 . LYS 47 47 25717 1 . LEU 48 48 25717 1 . MET 49 49 25717 1 . VAL 50 50 25717 1 . TYR 51 51 25717 1 . ILE 52 52 25717 1 . ARG 53 53 25717 1 . ASP 54 54 25717 1 . GLU 55 55 25717 1 . MET 56 56 25717 1 . GLY 57 57 25717 1 . VAL 58 58 25717 1 . SER 59 59 25717 1 . ILE 60 60 25717 1 . PRO 61 61 25717 1 . SER 62 62 25717 1 . THR 63 63 25717 1 . HIS 64 64 25717 1 . ILE 65 65 25717 1 . THR 66 66 25717 1 . GLY 67 67 25717 1 . LYS 68 68 25717 1 . TYR 69 69 25717 1 . PHE 70 70 25717 1 . LYS 71 71 25717 1 . ASP 72 72 25717 1 . LEU 73 73 25717 1 . ASN 74 74 25717 1 . ALA 75 75 25717 1 . ILE 76 76 25717 1 . SER 77 77 25717 1 . ARG 78 78 25717 1 . THR 79 79 25717 1 . VAL 80 80 25717 1 . GLU 81 81 25717 1 . GLN 82 82 25717 1 . LEU 83 83 25717 1 . LYS 84 84 25717 1 . ALA 85 85 25717 1 . GLU 86 86 25717 1 . SER 87 87 25717 1 . ALA 88 88 25717 1 . LEU 89 89 25717 1 . GLU 90 90 25717 1 stop_ save_ save_entity_4EM _Entity.Sf_category entity _Entity.Sf_framecode entity_4EM _Entity.Entry_ID 25717 _Entity.ID 2 _Entity.BMRB_code 4EM _Entity.Name entity_4EM _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 4EM _Entity.Nonpolymer_comp_label $chem_comp_4EM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 434.381 _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 ; (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate ; BMRB 25717 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate ; BMRB 25717 2 4EM 'Three letter code' 25717 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 4EM $chem_comp_4EM 25717 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 25717 _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 . 220664 plasmid . 'Pseudomonas fluorescens Pf-5' g-proteobacteria . . Bacteria . . . . . . . . . . . . . . PltL . 25717 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 25717 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet22b . . . 25717 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4EM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4EM _Chem_comp.Entry_ID 25717 _Chem_comp.ID 4EM _Chem_comp.Provenance PDB _Chem_comp.Name ; (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4EM _Chem_comp.PDB_code 4EM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-09-12 _Chem_comp.Modified_date 2015-09-12 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4EM _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 29 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C16H27N4O8P/c1-16(2,10-28-29(25,26)27)13(22)15(24)19-7-5-12(21)18-8-9-20-14(23)11-4-3-6-17-11/h3-4,6,13,17,22H,5,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t13-/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 yes _Chem_comp.Formula 'C16 H27 N4 O8 P' _Chem_comp.Formula_weight 434.381 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N5I _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)O SMILES 'OpenEye OEToolkits' 1.7.6 25717 4EM CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25717 4EM CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1 SMILES_CANONICAL CACTVS 3.385 25717 4EM CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1 SMILES CACTVS 3.385 25717 4EM ; InChI=1S/C16H27N4O8P/c1-16(2,10-28-29(25,26)27)13(22)15(24)19-7-5-12(21)18-8-9-20-14(23)11-4-3-6-17-11/h3-4,6,13,17,22H,5,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t13-/m0/s1 ; InChI InChI 1.03 25717 4EM P(OCC(C(C(NCCC(=O)NCCNC(=O)c1cccn1)=O)O)(C)C)(O)(O)=O SMILES ACDLabs 12.01 25717 4EM ZAIDVOYGNFDUKJ-ZDUSSCGKSA-N InChIKey InChI 1.03 25717 4EM 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 ; (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate ; 'SYSTEMATIC NAME' ACDLabs 12.01 25717 4EM ; [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(1H-pyrrol-2-ylcarbonylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25717 4EM 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 P24 P24 P24 P24 . P . . N 0 . . . 1 no no . . . . 3.946 . -13.153 . 7.524 . 5.705 -2.580 -0.139 1 . 25717 4EM O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 4.116 . -14.485 . 6.891 . 4.447 -2.948 -0.826 2 . 25717 4EM O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 5.058 . -12.722 . 8.408 . 6.899 -2.492 -1.216 3 . 25717 4EM O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 2.544 . -13.077 . 8.285 . 5.525 -1.152 0.581 4 . 25717 4EM C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 2.308 . -12.175 . 9.373 . 5.104 0.023 -0.115 5 . 25717 4EM C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 0.804 . -12.137 . 9.667 . 5.038 1.199 0.863 6 . 25717 4EM C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 0.044 . -11.544 . 8.471 . 4.038 0.880 1.976 7 . 25717 4EM C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 0.553 . -11.235 . 10.884 . 6.422 1.434 1.472 8 . 25717 4EM C32 C32 C32 C32 . C . . R 0 . . . 1 no no . . . . 0.315 . -13.564 . 9.958 . 4.588 2.457 0.118 9 . 25717 4EM O33 O33 O33 O33 . O . . N 0 . . . 1 no no . . . . 0.923 . -14.085 . 11.155 . 5.585 2.829 -0.835 10 . 25717 4EM C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . -1.201 . -13.588 . 10.134 . 3.290 2.180 -0.596 11 . 25717 4EM O35 O35 O35 O35 . O . . N 0 . . . 1 no no . . . . -1.919 . -13.788 . 9.146 . 3.261 2.139 -1.808 12 . 25717 4EM N36 N36 N36 N36 . N . . N 0 . . . 1 no no . . . . -1.721 . -13.429 . 11.360 . 2.161 1.978 0.112 13 . 25717 4EM C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . -3.171 . -13.394 . 11.561 . 0.920 1.613 -0.577 14 . 25717 4EM C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . -3.579 . -11.927 . 11.655 . -0.202 1.444 0.450 15 . 25717 4EM C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . -5.054 . -11.701 . 11.438 . -1.478 1.069 -0.258 16 . 25717 4EM O40 O40 O40 O40 . O . . N 0 . . . 1 no no . . . . -5.872 . -11.544 . 12.351 . -1.490 0.949 -1.465 17 . 25717 4EM N41 N41 N41 N41 . N . . N 0 . . . 1 no no . . . . -5.321 . -11.701 . 10.126 . -2.607 0.867 0.450 18 . 25717 4EM C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . -6.583 . -11.490 . 9.442 . -3.848 0.502 -0.238 19 . 25717 4EM C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . -6.508 . -12.095 . 8.037 . -4.970 0.333 0.789 20 . 25717 4EM N44 N44 N44 N44 . N . . N 0 . . . 1 no no . . . . -5.429 . -11.604 . 7.414 . -6.210 -0.032 0.100 21 . 25717 4EM C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . -5.181 . -10.309 . 7.183 . -7.339 -0.234 0.808 22 . 25717 4EM O46 O46 O46 O46 . O . . N 0 . . . 1 no no . . . . -5.934 . -9.380 . 7.469 . -7.328 -0.113 2.019 23 . 25717 4EM C47 C47 C47 C47 . C . . N 0 . . . 1 yes no . . . . -4.027 . -10.097 . 6.569 . -8.582 -0.599 0.119 24 . 25717 4EM C49 C49 C49 C49 . C . . N 0 . . . 1 yes no . . . . -3.219 . -9.068 . 6.808 . -9.804 -0.835 0.713 25 . 25717 4EM C51 C51 C51 C51 . C . . N 0 . . . 1 yes no . . . . -2.070 . -9.329 . 6.186 . -10.703 -1.149 -0.310 26 . 25717 4EM C50 C50 C50 C50 . C . . N 0 . . . 1 yes no . . . . -2.191 . -10.491 . 5.554 . -10.030 -1.101 -1.485 27 . 25717 4EM N48 N48 N48 N48 . N . . N 0 . . . 1 yes no . . . . -3.403 . -10.975 . 5.795 . -8.741 -0.763 -1.238 28 . 25717 4EM H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 5.727 . -13.396 . 8.427 . 7.755 -2.254 -0.835 29 . 25717 4EM H281 H281 H281 H282 . H . . N 0 . . . 0 no no . . . . 2.850 . -12.522 . 10.265 . 5.817 0.250 -0.908 30 . 25717 4EM H283 H283 H283 H283 . H . . N 0 . . . 0 no no . . . . 2.657 . -11.168 . 9.100 . 4.119 -0.145 -0.549 31 . 25717 4EM H303 H303 H303 H303 . H . . N 0 . . . 0 no no . . . . -1.033 . -11.522 . 8.694 . 4.416 0.053 2.578 32 . 25717 4EM H301 H301 H301 H301 . H . . N 0 . . . 0 no no . . . . 0.400 . -10.520 . 8.282 . 3.906 1.758 2.608 33 . 25717 4EM H302 H302 H302 H302 . H . . N 0 . . . 0 no no . . . . 0.221 . -12.164 . 7.580 . 3.081 0.602 1.536 34 . 25717 4EM H312 H312 H312 H312 . H . . N 0 . . . 0 no no . . . . 1.088 . -11.638 . 11.757 . 7.116 1.741 0.689 35 . 25717 4EM H313 H313 H313 H313 . H . . N 0 . . . 0 no no . . . . 0.917 . -10.219 . 10.669 . 6.357 2.217 2.227 36 . 25717 4EM H311 H311 H311 H311 . H . . N 0 . . . 0 no no . . . . -0.525 . -11.201 . 11.099 . 6.778 0.513 1.933 37 . 25717 4EM H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 0.577 . -14.202 . 9.101 . 4.444 3.269 0.830 38 . 25717 4EM H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 0.606 . -14.966 . 11.314 . 5.765 2.152 -1.501 39 . 25717 4EM H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -1.111 . -13.333 . 12.147 . 2.170 2.074 1.077 40 . 25717 4EM H373 H373 H373 H373 . H . . N 0 . . . 0 no no . . . . -3.681 . -13.873 . 10.712 . 0.651 2.400 -1.282 41 . 25717 4EM H372 H372 H372 H372 . H . . N 0 . . . 0 no no . . . . -3.435 . -13.919 . 12.491 . 1.065 0.677 -1.114 42 . 25717 4EM H382 H382 H382 H382 . H . . N 0 . . . 0 no no . . . . -3.024 . -11.361 . 10.893 . 0.067 0.658 1.156 43 . 25717 4EM H383 H383 H383 H383 . H . . N 0 . . . 0 no no . . . . -3.312 . -11.554 . 12.655 . -0.347 2.381 0.988 44 . 25717 4EM H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -4.536 . -11.871 . 9.531 . -2.598 0.963 1.415 45 . 25717 4EM H423 H423 H423 H423 . H . . N 0 . . . 0 no no . . . . -6.784 . -10.411 . 9.367 . -4.117 1.288 -0.944 46 . 25717 4EM H422 H422 H422 H422 . H . . N 0 . . . 0 no no . . . . -7.392 . -11.975 . 10.008 . -3.703 -0.435 -0.776 47 . 25717 4EM H433 H433 H433 H433 . H . . N 0 . . . 0 no no . . . . -7.414 . -11.831 . 7.472 . -4.701 -0.453 1.494 48 . 25717 4EM H432 H432 H432 H432 . H . . N 0 . . . 0 no no . . . . -6.427 . -13.190 . 8.109 . -5.114 1.270 1.326 49 . 25717 4EM H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . -4.749 . -12.263 . 7.093 . -6.220 -0.128 -0.865 50 . 25717 4EM H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . -3.450 . -8.190 . 7.393 . -10.024 -0.786 1.769 51 . 25717 4EM H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . -1.190 . -8.703 . 6.194 . -11.749 -1.388 -0.186 52 . 25717 4EM H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . -1.432 . -10.962 . 4.947 . -10.453 -1.295 -2.460 53 . 25717 4EM H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . -3.776 . -11.839 . 5.457 . -8.046 -0.660 -1.906 54 . 25717 4EM O24 O24 O24 O24 . O . . N 0 . . . 1 no yes . . . . . . . . . . 6.060 -3.697 0.965 55 . 25717 4EM H24 H24 H24 H24 . H . . N 0 . . . 1 no yes . . . . . . . . . . 6.182 -4.585 0.601 56 . 25717 4EM 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 C50 N48 yes N 1 . 25717 4EM 2 . DOUB C50 C51 yes N 2 . 25717 4EM 3 . SING N48 C47 yes N 3 . 25717 4EM 4 . SING C51 C49 yes N 4 . 25717 4EM 5 . DOUB C47 C49 yes N 5 . 25717 4EM 6 . SING C47 C45 no N 6 . 25717 4EM 7 . DOUB O25 P24 no N 7 . 25717 4EM 8 . SING C45 N44 no N 8 . 25717 4EM 9 . DOUB C45 O46 no N 9 . 25717 4EM 10 . SING N44 C43 no N 10 . 25717 4EM 11 . SING P24 O27 no N 11 . 25717 4EM 12 . SING P24 O26 no N 12 . 25717 4EM 13 . SING C43 C42 no N 13 . 25717 4EM 14 . SING O27 C28 no N 14 . 25717 4EM 15 . SING C30 C29 no N 15 . 25717 4EM 16 . DOUB O35 C34 no N 16 . 25717 4EM 17 . SING C28 C29 no N 17 . 25717 4EM 18 . SING C42 N41 no N 18 . 25717 4EM 19 . SING C29 C32 no N 19 . 25717 4EM 20 . SING C29 C31 no N 20 . 25717 4EM 21 . SING C32 C34 no N 21 . 25717 4EM 22 . SING C32 O33 no N 22 . 25717 4EM 23 . SING N41 C39 no N 23 . 25717 4EM 24 . SING C34 N36 no N 24 . 25717 4EM 25 . SING N36 C37 no N 25 . 25717 4EM 26 . SING C39 C38 no N 26 . 25717 4EM 27 . DOUB C39 O40 no N 27 . 25717 4EM 28 . SING C37 C38 no N 28 . 25717 4EM 29 . SING O26 H26 no N 29 . 25717 4EM 30 . SING C28 H281 no N 30 . 25717 4EM 31 . SING C28 H283 no N 31 . 25717 4EM 32 . SING C30 H303 no N 32 . 25717 4EM 33 . SING C30 H301 no N 33 . 25717 4EM 34 . SING C30 H302 no N 34 . 25717 4EM 35 . SING C31 H312 no N 35 . 25717 4EM 36 . SING C31 H313 no N 36 . 25717 4EM 37 . SING C31 H311 no N 37 . 25717 4EM 38 . SING C32 H32 no N 38 . 25717 4EM 39 . SING O33 H33 no N 39 . 25717 4EM 40 . SING N36 H36 no N 40 . 25717 4EM 41 . SING C37 H373 no N 41 . 25717 4EM 42 . SING C37 H372 no N 42 . 25717 4EM 43 . SING C38 H382 no N 43 . 25717 4EM 44 . SING C38 H383 no N 44 . 25717 4EM 45 . SING N41 H41 no N 45 . 25717 4EM 46 . SING C42 H423 no N 46 . 25717 4EM 47 . SING C42 H422 no N 47 . 25717 4EM 48 . SING C43 H433 no N 48 . 25717 4EM 49 . SING C43 H432 no N 49 . 25717 4EM 50 . SING N44 H44 no N 50 . 25717 4EM 51 . SING C49 H49 no N 51 . 25717 4EM 52 . SING C51 H51 no N 52 . 25717 4EM 53 . SING C50 H50 no N 53 . 25717 4EM 54 . SING N48 H48 no N 54 . 25717 4EM 55 . SING P24 O24 no N 55 . 25717 4EM 56 . SING O24 H24 no N 56 . 25717 4EM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25717 _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 entity '[U-13C; U-15N]' . . 1 $entity . . . . . mM . . . . 25717 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25717 1 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 25717 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 25717 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 25717 _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 25717 1 pressure 1 . atm 25717 1 temperature 298.15 . K 25717 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25717 _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' . . 25717 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25717 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25717 _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' . . 25717 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25717 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 25717 _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 25717 _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 25717 _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 25717 _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 . . . 25717 1 2 spectrometer_2 Bruker 'Avance 600' . 600 . . . 25717 1 3 spectrometer_3 Varian 'VS 800' . 800 . . . 25717 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 25717 _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 . . . . . . . . . . . . . . . . . . . . . 25717 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 1 10 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25717 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 25717 _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 . . . . . 25717 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 25717 _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' . . . 25717 1 4 '3D HNCO' . . . 25717 1 5 '3D HNCACB' . . . 25717 1 6 '3D HCCH-TOCSY' . . . 25717 1 8 '3D 1H-13C NOESY aliphatic' . . . 25717 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 4.703 0.001 . . . . . A 2 ASP HA . 25717 1 2 . 1 1 2 2 ASP HB2 H 1 2.777 0.003 . . . . . A 2 ASP HB2 . 25717 1 3 . 1 1 2 2 ASP HB3 H 1 2.777 0.003 . . . . . A 2 ASP HB3 . 25717 1 4 . 1 1 2 2 ASP CA C 13 54.038 0.047 . . . . . A 2 ASP CA . 25717 1 5 . 1 1 2 2 ASP CB C 13 41.540 0.008 . . . . . A 2 ASP CB . 25717 1 6 . 1 1 3 3 GLY H H 1 8.713 0.000 . . . . . A 3 GLY H . 25717 1 7 . 1 1 3 3 GLY HA2 H 1 3.986 0.002 . . . . . A 3 GLY HA2 . 25717 1 8 . 1 1 3 3 GLY HA3 H 1 3.805 0.009 . . . . . A 3 GLY HA3 . 25717 1 9 . 1 1 3 3 GLY CA C 13 46.637 0.035 . . . . . A 3 GLY CA . 25717 1 10 . 1 1 3 3 GLY N N 15 109.391 0.000 . . . . . A 3 GLY N . 25717 1 11 . 1 1 4 4 GLU H H 1 8.276 0.002 . . . . . A 4 GLU H . 25717 1 12 . 1 1 4 4 GLU HA H 1 4.200 0.006 . . . . . A 4 GLU HA . 25717 1 13 . 1 1 4 4 GLU HB2 H 1 2.112 0.001 . . . . . A 4 GLU HB2 . 25717 1 14 . 1 1 4 4 GLU HB3 H 1 2.069 0.000 . . . . . A 4 GLU HB3 . 25717 1 15 . 1 1 4 4 GLU HG2 H 1 2.330 0.000 . . . . . A 4 GLU HG2 . 25717 1 16 . 1 1 4 4 GLU HG3 H 1 2.255 0.000 . . . . . A 4 GLU HG3 . 25717 1 17 . 1 1 4 4 GLU CA C 13 58.109 0.000 . . . . . A 4 GLU CA . 25717 1 18 . 1 1 4 4 GLU CB C 13 29.787 0.035 . . . . . A 4 GLU CB . 25717 1 19 . 1 1 4 4 GLU CG C 13 36.546 0.027 . . . . . A 4 GLU CG . 25717 1 20 . 1 1 4 4 GLU N N 15 120.625 0.000 . . . . . A 4 GLU N . 25717 1 21 . 1 1 5 5 GLU H H 1 8.253 0.003 . . . . . A 5 GLU H . 25717 1 22 . 1 1 5 5 GLU HA H 1 4.174 0.002 . . . . . A 5 GLU HA . 25717 1 23 . 1 1 5 5 GLU HB2 H 1 2.109 0.004 . . . . . A 5 GLU HB2 . 25717 1 24 . 1 1 5 5 GLU HB3 H 1 2.109 0.004 . . . . . A 5 GLU HB3 . 25717 1 25 . 1 1 5 5 GLU HG2 H 1 2.385 0.008 . . . . . A 5 GLU HG2 . 25717 1 26 . 1 1 5 5 GLU HG3 H 1 2.385 0.008 . . . . . A 5 GLU HG3 . 25717 1 27 . 1 1 5 5 GLU CA C 13 58.620 0.018 . . . . . A 5 GLU CA . 25717 1 28 . 1 1 5 5 GLU CB C 13 29.819 0.000 . . . . . A 5 GLU CB . 25717 1 29 . 1 1 5 5 GLU CG C 13 36.423 0.000 . . . . . A 5 GLU CG . 25717 1 30 . 1 1 5 5 GLU N N 15 121.687 0.021 . . . . . A 5 GLU N . 25717 1 31 . 1 1 6 6 VAL H H 1 8.141 0.005 . . . . . A 6 VAL H . 25717 1 32 . 1 1 6 6 VAL HA H 1 3.592 0.005 . . . . . A 6 VAL HA . 25717 1 33 . 1 1 6 6 VAL HB H 1 2.222 0.002 . . . . . A 6 VAL HB . 25717 1 34 . 1 1 6 6 VAL HG11 H 1 1.058 0.002 . . . . . A 6 VAL HG11 . 25717 1 35 . 1 1 6 6 VAL HG12 H 1 1.058 0.002 . . . . . A 6 VAL HG12 . 25717 1 36 . 1 1 6 6 VAL HG13 H 1 1.058 0.002 . . . . . A 6 VAL HG13 . 25717 1 37 . 1 1 6 6 VAL HG21 H 1 0.950 0.001 . . . . . A 6 VAL HG21 . 25717 1 38 . 1 1 6 6 VAL HG22 H 1 0.950 0.001 . . . . . A 6 VAL HG22 . 25717 1 39 . 1 1 6 6 VAL HG23 H 1 0.950 0.001 . . . . . A 6 VAL HG23 . 25717 1 40 . 1 1 6 6 VAL CA C 13 66.608 0.010 . . . . . A 6 VAL CA . 25717 1 41 . 1 1 6 6 VAL CB C 13 32.019 0.019 . . . . . A 6 VAL CB . 25717 1 42 . 1 1 6 6 VAL CG1 C 13 22.819 0.096 . . . . . A 6 VAL CG1 . 25717 1 43 . 1 1 6 6 VAL CG2 C 13 21.632 0.000 . . . . . A 6 VAL CG2 . 25717 1 44 . 1 1 6 6 VAL N N 15 120.224 0.014 . . . . . A 6 VAL N . 25717 1 45 . 1 1 7 7 LYS H H 1 8.094 0.005 . . . . . A 7 LYS H . 25717 1 46 . 1 1 7 7 LYS HA H 1 3.773 0.004 . . . . . A 7 LYS HA . 25717 1 47 . 1 1 7 7 LYS HB2 H 1 1.931 0.002 . . . . . A 7 LYS HB2 . 25717 1 48 . 1 1 7 7 LYS HB3 H 1 1.857 0.001 . . . . . A 7 LYS HB3 . 25717 1 49 . 1 1 7 7 LYS HG2 H 1 1.402 0.002 . . . . . A 7 LYS HG2 . 25717 1 50 . 1 1 7 7 LYS HG3 H 1 1.402 0.002 . . . . . A 7 LYS HG3 . 25717 1 51 . 1 1 7 7 LYS HD2 H 1 1.734 0.002 . . . . . A 7 LYS HD2 . 25717 1 52 . 1 1 7 7 LYS HD3 H 1 1.657 0.000 . . . . . A 7 LYS HD3 . 25717 1 53 . 1 1 7 7 LYS HE2 H 1 2.920 0.004 . . . . . A 7 LYS HE2 . 25717 1 54 . 1 1 7 7 LYS HE3 H 1 2.881 0.001 . . . . . A 7 LYS HE3 . 25717 1 55 . 1 1 7 7 LYS CA C 13 60.822 0.003 . . . . . A 7 LYS CA . 25717 1 56 . 1 1 7 7 LYS CB C 13 32.270 0.039 . . . . . A 7 LYS CB . 25717 1 57 . 1 1 7 7 LYS CG C 13 25.058 0.016 . . . . . A 7 LYS CG . 25717 1 58 . 1 1 7 7 LYS CD C 13 29.379 0.002 . . . . . A 7 LYS CD . 25717 1 59 . 1 1 7 7 LYS CE C 13 41.644 0.003 . . . . . A 7 LYS CE . 25717 1 60 . 1 1 7 7 LYS N N 15 118.695 0.018 . . . . . A 7 LYS N . 25717 1 61 . 1 1 8 8 GLU H H 1 7.872 0.006 . . . . . A 8 GLU H . 25717 1 62 . 1 1 8 8 GLU HA H 1 4.173 0.006 . . . . . A 8 GLU HA . 25717 1 63 . 1 1 8 8 GLU HB2 H 1 2.128 0.000 . . . . . A 8 GLU HB2 . 25717 1 64 . 1 1 8 8 GLU HB3 H 1 2.068 0.000 . . . . . A 8 GLU HB3 . 25717 1 65 . 1 1 8 8 GLU HG2 H 1 2.391 0.001 . . . . . A 8 GLU HG2 . 25717 1 66 . 1 1 8 8 GLU HG3 H 1 2.368 0.001 . . . . . A 8 GLU HG3 . 25717 1 67 . 1 1 8 8 GLU CA C 13 58.823 0.093 . . . . . A 8 GLU CA . 25717 1 68 . 1 1 8 8 GLU CB C 13 29.145 0.016 . . . . . A 8 GLU CB . 25717 1 69 . 1 1 8 8 GLU CG C 13 35.547 0.076 . . . . . A 8 GLU CG . 25717 1 70 . 1 1 8 8 GLU N N 15 117.160 0.016 . . . . . A 8 GLU N . 25717 1 71 . 1 1 9 9 LYS H H 1 8.099 0.010 . . . . . A 9 LYS H . 25717 1 72 . 1 1 9 9 LYS HA H 1 4.073 0.008 . . . . . A 9 LYS HA . 25717 1 73 . 1 1 9 9 LYS HB2 H 1 2.151 0.002 . . . . . A 9 LYS HB2 . 25717 1 74 . 1 1 9 9 LYS HB3 H 1 1.980 0.002 . . . . . A 9 LYS HB3 . 25717 1 75 . 1 1 9 9 LYS HG2 H 1 1.763 0.002 . . . . . A 9 LYS HG2 . 25717 1 76 . 1 1 9 9 LYS HG3 H 1 1.520 0.004 . . . . . A 9 LYS HG3 . 25717 1 77 . 1 1 9 9 LYS HD2 H 1 1.683 0.001 . . . . . A 9 LYS HD2 . 25717 1 78 . 1 1 9 9 LYS HD3 H 1 1.683 0.001 . . . . . A 9 LYS HD3 . 25717 1 79 . 1 1 9 9 LYS HE2 H 1 2.975 0.002 . . . . . A 9 LYS HE2 . 25717 1 80 . 1 1 9 9 LYS HE3 H 1 2.975 0.002 . . . . . A 9 LYS HE3 . 25717 1 81 . 1 1 9 9 LYS CA C 13 59.881 0.024 . . . . . A 9 LYS CA . 25717 1 82 . 1 1 9 9 LYS CB C 13 32.425 0.039 . . . . . A 9 LYS CB . 25717 1 83 . 1 1 9 9 LYS CG C 13 26.318 0.041 . . . . . A 9 LYS CG . 25717 1 84 . 1 1 9 9 LYS CD C 13 29.707 0.051 . . . . . A 9 LYS CD . 25717 1 85 . 1 1 9 9 LYS CE C 13 41.971 0.000 . . . . . A 9 LYS CE . 25717 1 86 . 1 1 9 9 LYS N N 15 119.680 0.028 . . . . . A 9 LYS N . 25717 1 87 . 1 1 10 10 ILE H H 1 8.206 0.005 . . . . . A 10 ILE H . 25717 1 88 . 1 1 10 10 ILE HA H 1 3.707 0.006 . . . . . A 10 ILE HA . 25717 1 89 . 1 1 10 10 ILE HB H 1 1.923 0.003 . . . . . A 10 ILE HB . 25717 1 90 . 1 1 10 10 ILE HG12 H 1 1.986 0.002 . . . . . A 10 ILE HG12 . 25717 1 91 . 1 1 10 10 ILE HG13 H 1 1.045 0.001 . . . . . A 10 ILE HG13 . 25717 1 92 . 1 1 10 10 ILE HG21 H 1 0.925 0.003 . . . . . A 10 ILE HG21 . 25717 1 93 . 1 1 10 10 ILE HG22 H 1 0.925 0.003 . . . . . A 10 ILE HG22 . 25717 1 94 . 1 1 10 10 ILE HG23 H 1 0.925 0.003 . . . . . A 10 ILE HG23 . 25717 1 95 . 1 1 10 10 ILE HD11 H 1 0.794 0.001 . . . . . A 10 ILE HD11 . 25717 1 96 . 1 1 10 10 ILE HD12 H 1 0.794 0.001 . . . . . A 10 ILE HD12 . 25717 1 97 . 1 1 10 10 ILE HD13 H 1 0.794 0.001 . . . . . A 10 ILE HD13 . 25717 1 98 . 1 1 10 10 ILE CA C 13 65.313 0.000 . . . . . A 10 ILE CA . 25717 1 99 . 1 1 10 10 ILE CB C 13 37.492 0.000 . . . . . A 10 ILE CB . 25717 1 100 . 1 1 10 10 ILE CG1 C 13 29.755 0.031 . . . . . A 10 ILE CG1 . 25717 1 101 . 1 1 10 10 ILE CG2 C 13 18.144 0.057 . . . . . A 10 ILE CG2 . 25717 1 102 . 1 1 10 10 ILE CD1 C 13 13.786 0.016 . . . . . A 10 ILE CD1 . 25717 1 103 . 1 1 10 10 ILE N N 15 119.485 0.007 . . . . . A 10 ILE N . 25717 1 104 . 1 1 11 11 ARG H H 1 8.842 0.002 . . . . . A 11 ARG H . 25717 1 105 . 1 1 11 11 ARG HA H 1 3.607 0.006 . . . . . A 11 ARG HA . 25717 1 106 . 1 1 11 11 ARG HB2 H 1 2.011 0.003 . . . . . A 11 ARG HB2 . 25717 1 107 . 1 1 11 11 ARG HB3 H 1 1.940 0.004 . . . . . A 11 ARG HB3 . 25717 1 108 . 1 1 11 11 ARG HG2 H 1 1.520 0.002 . . . . . A 11 ARG HG2 . 25717 1 109 . 1 1 11 11 ARG HG3 H 1 1.447 0.001 . . . . . A 11 ARG HG3 . 25717 1 110 . 1 1 11 11 ARG HD2 H 1 3.293 0.002 . . . . . A 11 ARG HD2 . 25717 1 111 . 1 1 11 11 ARG HD3 H 1 3.184 0.002 . . . . . A 11 ARG HD3 . 25717 1 112 . 1 1 11 11 ARG HE H 1 7.038 0.005 . . . . . A 11 ARG HE . 25717 1 113 . 1 1 11 11 ARG CA C 13 60.538 0.024 . . . . . A 11 ARG CA . 25717 1 114 . 1 1 11 11 ARG CB C 13 30.469 0.008 . . . . . A 11 ARG CB . 25717 1 115 . 1 1 11 11 ARG CG C 13 27.582 0.031 . . . . . A 11 ARG CG . 25717 1 116 . 1 1 11 11 ARG CD C 13 42.900 0.072 . . . . . A 11 ARG CD . 25717 1 117 . 1 1 11 11 ARG N N 15 121.174 0.001 . . . . . A 11 ARG N . 25717 1 118 . 1 1 12 12 ARG H H 1 8.120 0.002 . . . . . A 12 ARG H . 25717 1 119 . 1 1 12 12 ARG HA H 1 3.939 0.004 . . . . . A 12 ARG HA . 25717 1 120 . 1 1 12 12 ARG HB2 H 1 1.959 0.002 . . . . . A 12 ARG HB2 . 25717 1 121 . 1 1 12 12 ARG HB3 H 1 1.900 0.002 . . . . . A 12 ARG HB3 . 25717 1 122 . 1 1 12 12 ARG HG2 H 1 1.779 0.001 . . . . . A 12 ARG HG2 . 25717 1 123 . 1 1 12 12 ARG HG3 H 1 1.641 0.003 . . . . . A 12 ARG HG3 . 25717 1 124 . 1 1 12 12 ARG HD2 H 1 3.215 0.005 . . . . . A 12 ARG HD2 . 25717 1 125 . 1 1 12 12 ARG HD3 H 1 3.215 0.005 . . . . . A 12 ARG HD3 . 25717 1 126 . 1 1 12 12 ARG CA C 13 59.128 0.029 . . . . . A 12 ARG CA . 25717 1 127 . 1 1 12 12 ARG CB C 13 29.488 0.007 . . . . . A 12 ARG CB . 25717 1 128 . 1 1 12 12 ARG CG C 13 26.916 0.014 . . . . . A 12 ARG CG . 25717 1 129 . 1 1 12 12 ARG CD C 13 43.093 0.045 . . . . . A 12 ARG CD . 25717 1 130 . 1 1 12 12 ARG N N 15 116.572 0.040 . . . . . A 12 ARG N . 25717 1 131 . 1 1 13 13 TYR H H 1 7.742 0.002 . . . . . A 13 TYR H . 25717 1 132 . 1 1 13 13 TYR HA H 1 4.045 0.008 . . . . . A 13 TYR HA . 25717 1 133 . 1 1 13 13 TYR HB2 H 1 2.514 0.001 . . . . . A 13 TYR HB2 . 25717 1 134 . 1 1 13 13 TYR HB3 H 1 2.469 0.002 . . . . . A 13 TYR HB3 . 25717 1 135 . 1 1 13 13 TYR HD1 H 1 6.413 0.001 . . . . . A 13 TYR HD1 . 25717 1 136 . 1 1 13 13 TYR HD2 H 1 6.413 0.001 . . . . . A 13 TYR HD2 . 25717 1 137 . 1 1 13 13 TYR HE1 H 1 6.376 0.004 . . . . . A 13 TYR HE1 . 25717 1 138 . 1 1 13 13 TYR HE2 H 1 6.376 0.004 . . . . . A 13 TYR HE2 . 25717 1 139 . 1 1 13 13 TYR CA C 13 61.862 0.006 . . . . . A 13 TYR CA . 25717 1 140 . 1 1 13 13 TYR CB C 13 38.450 0.006 . . . . . A 13 TYR CB . 25717 1 141 . 1 1 13 13 TYR CD1 C 13 132.579 0.058 . . . . . A 13 TYR CD1 . 25717 1 142 . 1 1 13 13 TYR CE1 C 13 118.275 0.000 . . . . . A 13 TYR CE1 . 25717 1 143 . 1 1 13 13 TYR N N 15 120.022 0.002 . . . . . A 13 TYR N . 25717 1 144 . 1 1 14 14 ILE H H 1 8.460 0.003 . . . . . A 14 ILE H . 25717 1 145 . 1 1 14 14 ILE HA H 1 3.231 0.004 . . . . . A 14 ILE HA . 25717 1 146 . 1 1 14 14 ILE HB H 1 1.881 0.004 . . . . . A 14 ILE HB . 25717 1 147 . 1 1 14 14 ILE HG12 H 1 2.176 0.004 . . . . . A 14 ILE HG12 . 25717 1 148 . 1 1 14 14 ILE HG13 H 1 0.888 0.000 . . . . . A 14 ILE HG13 . 25717 1 149 . 1 1 14 14 ILE HG21 H 1 0.765 0.001 . . . . . A 14 ILE HG21 . 25717 1 150 . 1 1 14 14 ILE HG22 H 1 0.765 0.001 . . . . . A 14 ILE HG22 . 25717 1 151 . 1 1 14 14 ILE HG23 H 1 0.765 0.001 . . . . . A 14 ILE HG23 . 25717 1 152 . 1 1 14 14 ILE HD11 H 1 0.793 0.001 . . . . . A 14 ILE HD11 . 25717 1 153 . 1 1 14 14 ILE HD12 H 1 0.793 0.001 . . . . . A 14 ILE HD12 . 25717 1 154 . 1 1 14 14 ILE HD13 H 1 0.793 0.001 . . . . . A 14 ILE HD13 . 25717 1 155 . 1 1 14 14 ILE CA C 13 65.782 0.005 . . . . . A 14 ILE CA . 25717 1 156 . 1 1 14 14 ILE CB C 13 37.783 0.012 . . . . . A 14 ILE CB . 25717 1 157 . 1 1 14 14 ILE CG1 C 13 29.405 0.068 . . . . . A 14 ILE CG1 . 25717 1 158 . 1 1 14 14 ILE CG2 C 13 17.218 0.076 . . . . . A 14 ILE CG2 . 25717 1 159 . 1 1 14 14 ILE CD1 C 13 14.394 0.082 . . . . . A 14 ILE CD1 . 25717 1 160 . 1 1 14 14 ILE N N 15 117.773 0.004 . . . . . A 14 ILE N . 25717 1 161 . 1 1 15 15 MET H H 1 8.256 0.004 . . . . . A 15 MET H . 25717 1 162 . 1 1 15 15 MET HA H 1 3.937 0.003 . . . . . A 15 MET HA . 25717 1 163 . 1 1 15 15 MET HB2 H 1 2.104 0.002 . . . . . A 15 MET HB2 . 25717 1 164 . 1 1 15 15 MET HB3 H 1 2.104 0.002 . . . . . A 15 MET HB3 . 25717 1 165 . 1 1 15 15 MET HG2 H 1 2.716 0.006 . . . . . A 15 MET HG2 . 25717 1 166 . 1 1 15 15 MET HG3 H 1 2.425 0.009 . . . . . A 15 MET HG3 . 25717 1 167 . 1 1 15 15 MET HE1 H 1 2.021 0.001 . . . . . A 15 MET HE1 . 25717 1 168 . 1 1 15 15 MET HE2 H 1 2.021 0.001 . . . . . A 15 MET HE2 . 25717 1 169 . 1 1 15 15 MET HE3 H 1 2.021 0.001 . . . . . A 15 MET HE3 . 25717 1 170 . 1 1 15 15 MET CA C 13 59.310 0.036 . . . . . A 15 MET CA . 25717 1 171 . 1 1 15 15 MET CB C 13 32.886 0.065 . . . . . A 15 MET CB . 25717 1 172 . 1 1 15 15 MET CG C 13 32.180 0.037 . . . . . A 15 MET CG . 25717 1 173 . 1 1 15 15 MET CE C 13 16.336 0.003 . . . . . A 15 MET CE . 25717 1 174 . 1 1 15 15 MET N N 15 116.188 0.002 . . . . . A 15 MET N . 25717 1 175 . 1 1 16 16 GLU H H 1 8.618 0.003 . . . . . A 16 GLU H . 25717 1 176 . 1 1 16 16 GLU HA H 1 3.978 0.007 . . . . . A 16 GLU HA . 25717 1 177 . 1 1 16 16 GLU HB2 H 1 1.977 0.003 . . . . . A 16 GLU HB2 . 25717 1 178 . 1 1 16 16 GLU HB3 H 1 1.847 0.001 . . . . . A 16 GLU HB3 . 25717 1 179 . 1 1 16 16 GLU HG2 H 1 2.417 0.004 . . . . . A 16 GLU HG2 . 25717 1 180 . 1 1 16 16 GLU HG3 H 1 2.183 0.001 . . . . . A 16 GLU HG3 . 25717 1 181 . 1 1 16 16 GLU CA C 13 58.739 0.026 . . . . . A 16 GLU CA . 25717 1 182 . 1 1 16 16 GLU CB C 13 30.097 0.047 . . . . . A 16 GLU CB . 25717 1 183 . 1 1 16 16 GLU CG C 13 36.712 0.029 . . . . . A 16 GLU CG . 25717 1 184 . 1 1 16 16 GLU N N 15 116.424 0.002 . . . . . A 16 GLU N . 25717 1 185 . 1 1 17 17 ASP H H 1 8.109 0.002 . . . . . A 17 ASP H . 25717 1 186 . 1 1 17 17 ASP HA H 1 4.591 0.002 . . . . . A 17 ASP HA . 25717 1 187 . 1 1 17 17 ASP HB2 H 1 1.787 0.003 . . . . . A 17 ASP HB2 . 25717 1 188 . 1 1 17 17 ASP HB3 H 1 1.787 0.003 . . . . . A 17 ASP HB3 . 25717 1 189 . 1 1 17 17 ASP CA C 13 55.448 0.021 . . . . . A 17 ASP CA . 25717 1 190 . 1 1 17 17 ASP CB C 13 42.633 0.012 . . . . . A 17 ASP CB . 25717 1 191 . 1 1 17 17 ASP N N 15 116.993 0.002 . . . . . A 17 ASP N . 25717 1 192 . 1 1 18 18 LEU H H 1 7.148 0.009 . . . . . A 18 LEU H . 25717 1 193 . 1 1 18 18 LEU HA H 1 4.484 0.007 . . . . . A 18 LEU HA . 25717 1 194 . 1 1 18 18 LEU HB2 H 1 2.087 0.004 . . . . . A 18 LEU HB2 . 25717 1 195 . 1 1 18 18 LEU HB3 H 1 1.393 0.001 . . . . . A 18 LEU HB3 . 25717 1 196 . 1 1 18 18 LEU HG H 1 1.399 0.002 . . . . . A 18 LEU HG . 25717 1 197 . 1 1 18 18 LEU HD11 H 1 0.856 0.000 . . . . . A 18 LEU HD11 . 25717 1 198 . 1 1 18 18 LEU HD12 H 1 0.856 0.000 . . . . . A 18 LEU HD12 . 25717 1 199 . 1 1 18 18 LEU HD13 H 1 0.856 0.000 . . . . . A 18 LEU HD13 . 25717 1 200 . 1 1 18 18 LEU HD21 H 1 0.806 0.001 . . . . . A 18 LEU HD21 . 25717 1 201 . 1 1 18 18 LEU HD22 H 1 0.806 0.001 . . . . . A 18 LEU HD22 . 25717 1 202 . 1 1 18 18 LEU HD23 H 1 0.806 0.001 . . . . . A 18 LEU HD23 . 25717 1 203 . 1 1 18 18 LEU CA C 13 56.053 0.027 . . . . . A 18 LEU CA . 25717 1 204 . 1 1 18 18 LEU CB C 13 41.055 0.040 . . . . . A 18 LEU CB . 25717 1 205 . 1 1 18 18 LEU CG C 13 26.512 0.080 . . . . . A 18 LEU CG . 25717 1 206 . 1 1 18 18 LEU CD1 C 13 26.197 0.000 . . . . . A 18 LEU CD1 . 25717 1 207 . 1 1 18 18 LEU CD2 C 13 23.151 0.031 . . . . . A 18 LEU CD2 . 25717 1 208 . 1 1 18 18 LEU N N 15 115.680 0.002 . . . . . A 18 LEU N . 25717 1 209 . 1 1 19 19 ILE H H 1 8.019 0.009 . . . . . A 19 ILE H . 25717 1 210 . 1 1 19 19 ILE HA H 1 3.968 0.010 . . . . . A 19 ILE HA . 25717 1 211 . 1 1 19 19 ILE HB H 1 2.064 0.003 . . . . . A 19 ILE HB . 25717 1 212 . 1 1 19 19 ILE HG12 H 1 1.544 0.002 . . . . . A 19 ILE HG12 . 25717 1 213 . 1 1 19 19 ILE HG13 H 1 1.026 0.001 . . . . . A 19 ILE HG13 . 25717 1 214 . 1 1 19 19 ILE HG21 H 1 0.913 0.001 . . . . . A 19 ILE HG21 . 25717 1 215 . 1 1 19 19 ILE HG22 H 1 0.913 0.001 . . . . . A 19 ILE HG22 . 25717 1 216 . 1 1 19 19 ILE HG23 H 1 0.913 0.001 . . . . . A 19 ILE HG23 . 25717 1 217 . 1 1 19 19 ILE HD11 H 1 0.845 0.000 . . . . . A 19 ILE HD11 . 25717 1 218 . 1 1 19 19 ILE HD12 H 1 0.845 0.000 . . . . . A 19 ILE HD12 . 25717 1 219 . 1 1 19 19 ILE HD13 H 1 0.845 0.000 . . . . . A 19 ILE HD13 . 25717 1 220 . 1 1 19 19 ILE CA C 13 63.773 0.021 . . . . . A 19 ILE CA . 25717 1 221 . 1 1 19 19 ILE CB C 13 37.956 0.062 . . . . . A 19 ILE CB . 25717 1 222 . 1 1 19 19 ILE CG1 C 13 27.693 0.034 . . . . . A 19 ILE CG1 . 25717 1 223 . 1 1 19 19 ILE CG2 C 13 17.518 0.023 . . . . . A 19 ILE CG2 . 25717 1 224 . 1 1 19 19 ILE CD1 C 13 13.809 0.005 . . . . . A 19 ILE CD1 . 25717 1 225 . 1 1 19 19 ILE N N 15 120.752 0.002 . . . . . A 19 ILE N . 25717 1 226 . 1 1 20 20 GLY H H 1 8.119 0.002 . . . . . A 20 GLY H . 25717 1 227 . 1 1 20 20 GLY HA2 H 1 4.365 0.002 . . . . . A 20 GLY HA2 . 25717 1 228 . 1 1 20 20 GLY HA3 H 1 3.819 0.001 . . . . . A 20 GLY HA3 . 25717 1 229 . 1 1 20 20 GLY CA C 13 44.549 0.018 . . . . . A 20 GLY CA . 25717 1 230 . 1 1 20 20 GLY N N 15 108.656 0.003 . . . . . A 20 GLY N . 25717 1 231 . 1 1 21 21 PRO HA H 1 4.379 0.007 . . . . . A 21 PRO HA . 25717 1 232 . 1 1 21 21 PRO HB2 H 1 1.975 0.012 . . . . . A 21 PRO HB2 . 25717 1 233 . 1 1 21 21 PRO HB3 H 1 2.314 0.007 . . . . . A 21 PRO HB3 . 25717 1 234 . 1 1 21 21 PRO HG2 H 1 2.014 0.003 . . . . . A 21 PRO HG2 . 25717 1 235 . 1 1 21 21 PRO HG3 H 1 2.014 0.003 . . . . . A 21 PRO HG3 . 25717 1 236 . 1 1 21 21 PRO HD2 H 1 3.694 0.008 . . . . . A 21 PRO HD2 . 25717 1 237 . 1 1 21 21 PRO HD3 H 1 3.657 0.000 . . . . . A 21 PRO HD3 . 25717 1 238 . 1 1 21 21 PRO CA C 13 64.363 0.050 . . . . . A 21 PRO CA . 25717 1 239 . 1 1 21 21 PRO CB C 13 31.995 0.038 . . . . . A 21 PRO CB . 25717 1 240 . 1 1 21 21 PRO CG C 13 27.114 0.011 . . . . . A 21 PRO CG . 25717 1 241 . 1 1 21 21 PRO CD C 13 49.987 0.013 . . . . . A 21 PRO CD . 25717 1 242 . 1 1 22 22 SER H H 1 8.277 0.003 . . . . . A 22 SER H . 25717 1 243 . 1 1 22 22 SER HA H 1 4.391 0.002 . . . . . A 22 SER HA . 25717 1 244 . 1 1 22 22 SER HB2 H 1 3.926 0.001 . . . . . A 22 SER HB2 . 25717 1 245 . 1 1 22 22 SER HB3 H 1 3.835 0.003 . . . . . A 22 SER HB3 . 25717 1 246 . 1 1 22 22 SER CA C 13 58.868 0.089 . . . . . A 22 SER CA . 25717 1 247 . 1 1 22 22 SER CB C 13 63.563 0.092 . . . . . A 22 SER CB . 25717 1 248 . 1 1 22 22 SER N N 15 114.216 0.001 . . . . . A 22 SER N . 25717 1 249 . 1 1 23 23 ALA H H 1 8.041 0.008 . . . . . A 23 ALA H . 25717 1 250 . 1 1 23 23 ALA HA H 1 4.247 0.001 . . . . . A 23 ALA HA . 25717 1 251 . 1 1 23 23 ALA HB1 H 1 1.406 0.003 . . . . . A 23 ALA HB1 . 25717 1 252 . 1 1 23 23 ALA HB2 H 1 1.406 0.003 . . . . . A 23 ALA HB2 . 25717 1 253 . 1 1 23 23 ALA HB3 H 1 1.406 0.003 . . . . . A 23 ALA HB3 . 25717 1 254 . 1 1 23 23 ALA CA C 13 52.769 0.032 . . . . . A 23 ALA CA . 25717 1 255 . 1 1 23 23 ALA CB C 13 19.303 0.019 . . . . . A 23 ALA CB . 25717 1 256 . 1 1 23 23 ALA N N 15 125.173 0.005 . . . . . A 23 ALA N . 25717 1 257 . 1 1 24 24 LYS H H 1 8.308 0.005 . . . . . A 24 LYS H . 25717 1 258 . 1 1 24 24 LYS HA H 1 4.342 0.005 . . . . . A 24 LYS HA . 25717 1 259 . 1 1 24 24 LYS HB2 H 1 1.864 0.005 . . . . . A 24 LYS HB2 . 25717 1 260 . 1 1 24 24 LYS HB3 H 1 1.708 0.004 . . . . . A 24 LYS HB3 . 25717 1 261 . 1 1 24 24 LYS HG2 H 1 1.474 0.001 . . . . . A 24 LYS HG2 . 25717 1 262 . 1 1 24 24 LYS HG3 H 1 1.416 0.002 . . . . . A 24 LYS HG3 . 25717 1 263 . 1 1 24 24 LYS HD2 H 1 1.649 0.001 . . . . . A 24 LYS HD2 . 25717 1 264 . 1 1 24 24 LYS HD3 H 1 1.649 0.001 . . . . . A 24 LYS HD3 . 25717 1 265 . 1 1 24 24 LYS HE2 H 1 2.963 0.003 . . . . . A 24 LYS HE2 . 25717 1 266 . 1 1 24 24 LYS HE3 H 1 2.963 0.003 . . . . . A 24 LYS HE3 . 25717 1 267 . 1 1 24 24 LYS CA C 13 55.878 0.023 . . . . . A 24 LYS CA . 25717 1 268 . 1 1 24 24 LYS CB C 13 33.158 0.019 . . . . . A 24 LYS CB . 25717 1 269 . 1 1 24 24 LYS CG C 13 24.647 0.042 . . . . . A 24 LYS CG . 25717 1 270 . 1 1 24 24 LYS CD C 13 28.870 0.014 . . . . . A 24 LYS CD . 25717 1 271 . 1 1 24 24 LYS CE C 13 42.022 0.027 . . . . . A 24 LYS CE . 25717 1 272 . 1 1 24 24 LYS N N 15 120.879 0.000 . . . . . A 24 LYS N . 25717 1 273 . 1 1 25 25 GLU H H 1 8.569 0.001 . . . . . A 25 GLU H . 25717 1 274 . 1 1 25 25 GLU HA H 1 4.104 0.008 . . . . . A 25 GLU HA . 25717 1 275 . 1 1 25 25 GLU HB2 H 1 2.072 0.000 . . . . . A 25 GLU HB2 . 25717 1 276 . 1 1 25 25 GLU HB3 H 1 1.957 0.000 . . . . . A 25 GLU HB3 . 25717 1 277 . 1 1 25 25 GLU HG2 H 1 2.265 0.014 . . . . . A 25 GLU HG2 . 25717 1 278 . 1 1 25 25 GLU HG3 H 1 2.265 0.014 . . . . . A 25 GLU HG3 . 25717 1 279 . 1 1 25 25 GLU CA C 13 57.857 0.038 . . . . . A 25 GLU CA . 25717 1 280 . 1 1 25 25 GLU CB C 13 29.752 0.005 . . . . . A 25 GLU CB . 25717 1 281 . 1 1 25 25 GLU CG C 13 36.070 0.000 . . . . . A 25 GLU CG . 25717 1 282 . 1 1 25 25 GLU N N 15 121.217 0.003 . . . . . A 25 GLU N . 25717 1 283 . 1 1 26 26 ASP H H 1 8.133 0.003 . . . . . A 26 ASP H . 25717 1 284 . 1 1 26 26 ASP HA H 1 4.566 0.002 . . . . . A 26 ASP HA . 25717 1 285 . 1 1 26 26 ASP HB2 H 1 2.660 0.003 . . . . . A 26 ASP HB2 . 25717 1 286 . 1 1 26 26 ASP HB3 H 1 2.660 0.003 . . . . . A 26 ASP HB3 . 25717 1 287 . 1 1 26 26 ASP CA C 13 54.021 0.035 . . . . . A 26 ASP CA . 25717 1 288 . 1 1 26 26 ASP CB C 13 40.687 0.065 . . . . . A 26 ASP CB . 25717 1 289 . 1 1 26 26 ASP N N 15 117.118 0.005 . . . . . A 26 ASP N . 25717 1 290 . 1 1 27 27 GLU H H 1 7.854 0.005 . . . . . A 27 GLU H . 25717 1 291 . 1 1 27 27 GLU HA H 1 4.235 0.003 . . . . . A 27 GLU HA . 25717 1 292 . 1 1 27 27 GLU HB2 H 1 2.070 0.001 . . . . . A 27 GLU HB2 . 25717 1 293 . 1 1 27 27 GLU HB3 H 1 2.019 0.005 . . . . . A 27 GLU HB3 . 25717 1 294 . 1 1 27 27 GLU HG2 H 1 2.249 0.009 . . . . . A 27 GLU HG2 . 25717 1 295 . 1 1 27 27 GLU HG3 H 1 2.249 0.009 . . . . . A 27 GLU HG3 . 25717 1 296 . 1 1 27 27 GLU CA C 13 56.646 0.035 . . . . . A 27 GLU CA . 25717 1 297 . 1 1 27 27 GLU CB C 13 30.661 0.063 . . . . . A 27 GLU CB . 25717 1 298 . 1 1 27 27 GLU CG C 13 36.177 0.000 . . . . . A 27 GLU CG . 25717 1 299 . 1 1 27 27 GLU N N 15 118.961 0.008 . . . . . A 27 GLU N . 25717 1 300 . 1 1 28 28 LEU H H 1 7.668 0.007 . . . . . A 28 LEU H . 25717 1 301 . 1 1 28 28 LEU HA H 1 4.558 0.007 . . . . . A 28 LEU HA . 25717 1 302 . 1 1 28 28 LEU HB2 H 1 1.670 0.000 . . . . . A 28 LEU HB2 . 25717 1 303 . 1 1 28 28 LEU HB3 H 1 1.458 0.002 . . . . . A 28 LEU HB3 . 25717 1 304 . 1 1 28 28 LEU HG H 1 1.565 0.001 . . . . . A 28 LEU HG . 25717 1 305 . 1 1 28 28 LEU HD11 H 1 0.910 0.001 . . . . . A 28 LEU HD11 . 25717 1 306 . 1 1 28 28 LEU HD12 H 1 0.910 0.001 . . . . . A 28 LEU HD12 . 25717 1 307 . 1 1 28 28 LEU HD13 H 1 0.910 0.001 . . . . . A 28 LEU HD13 . 25717 1 308 . 1 1 28 28 LEU HD21 H 1 0.877 0.001 . . . . . A 28 LEU HD21 . 25717 1 309 . 1 1 28 28 LEU HD22 H 1 0.877 0.001 . . . . . A 28 LEU HD22 . 25717 1 310 . 1 1 28 28 LEU HD23 H 1 0.877 0.001 . . . . . A 28 LEU HD23 . 25717 1 311 . 1 1 28 28 LEU CA C 13 54.446 0.037 . . . . . A 28 LEU CA . 25717 1 312 . 1 1 28 28 LEU CB C 13 43.272 0.027 . . . . . A 28 LEU CB . 25717 1 313 . 1 1 28 28 LEU CG C 13 27.378 0.022 . . . . . A 28 LEU CG . 25717 1 314 . 1 1 28 28 LEU CD1 C 13 24.826 0.097 . . . . . A 28 LEU CD1 . 25717 1 315 . 1 1 28 28 LEU CD2 C 13 26.072 0.019 . . . . . A 28 LEU CD2 . 25717 1 316 . 1 1 28 28 LEU N N 15 121.737 0.016 . . . . . A 28 LEU N . 25717 1 317 . 1 1 29 29 ASP H H 1 8.945 0.012 . . . . . A 29 ASP H . 25717 1 318 . 1 1 29 29 ASP HA H 1 4.813 0.010 . . . . . A 29 ASP HA . 25717 1 319 . 1 1 29 29 ASP HB2 H 1 2.948 0.007 . . . . . A 29 ASP HB2 . 25717 1 320 . 1 1 29 29 ASP HB3 H 1 2.695 0.007 . . . . . A 29 ASP HB3 . 25717 1 321 . 1 1 29 29 ASP CA C 13 52.808 0.000 . . . . . A 29 ASP CA . 25717 1 322 . 1 1 29 29 ASP CB C 13 43.104 0.037 . . . . . A 29 ASP CB . 25717 1 323 . 1 1 29 29 ASP N N 15 126.728 0.005 . . . . . A 29 ASP N . 25717 1 324 . 1 1 30 30 ASP H H 1 8.493 0.006 . . . . . A 30 ASP H . 25717 1 325 . 1 1 30 30 ASP HA H 1 4.244 0.004 . . . . . A 30 ASP HA . 25717 1 326 . 1 1 30 30 ASP HB2 H 1 2.719 0.003 . . . . . A 30 ASP HB2 . 25717 1 327 . 1 1 30 30 ASP HB3 H 1 2.607 0.002 . . . . . A 30 ASP HB3 . 25717 1 328 . 1 1 30 30 ASP CA C 13 57.353 0.041 . . . . . A 30 ASP CA . 25717 1 329 . 1 1 30 30 ASP CB C 13 40.143 0.028 . . . . . A 30 ASP CB . 25717 1 330 . 1 1 30 30 ASP N N 15 120.298 0.004 . . . . . A 30 ASP N . 25717 1 331 . 1 1 31 31 GLN H H 1 8.231 0.001 . . . . . A 31 GLN H . 25717 1 332 . 1 1 31 31 GLN HA H 1 4.580 0.007 . . . . . A 31 GLN HA . 25717 1 333 . 1 1 31 31 GLN HB2 H 1 2.179 0.004 . . . . . A 31 GLN HB2 . 25717 1 334 . 1 1 31 31 GLN HB3 H 1 1.918 0.003 . . . . . A 31 GLN HB3 . 25717 1 335 . 1 1 31 31 GLN HG2 H 1 2.240 0.003 . . . . . A 31 GLN HG2 . 25717 1 336 . 1 1 31 31 GLN HG3 H 1 2.240 0.003 . . . . . A 31 GLN HG3 . 25717 1 337 . 1 1 31 31 GLN HE21 H 1 6.786 0.001 . . . . . A 31 GLN HE21 . 25717 1 338 . 1 1 31 31 GLN HE22 H 1 7.683 0.002 . . . . . A 31 GLN HE22 . 25717 1 339 . 1 1 31 31 GLN CA C 13 54.449 0.000 . . . . . A 31 GLN CA . 25717 1 340 . 1 1 31 31 GLN CB C 13 30.030 0.030 . . . . . A 31 GLN CB . 25717 1 341 . 1 1 31 31 GLN CG C 13 34.582 0.041 . . . . . A 31 GLN CG . 25717 1 342 . 1 1 31 31 GLN N N 15 111.146 0.002 . . . . . A 31 GLN N . 25717 1 343 . 1 1 31 31 GLN NE2 N 15 112.653 0.008 . . . . . A 31 GLN NE2 . 25717 1 344 . 1 1 32 32 THR H H 1 7.657 0.002 . . . . . A 32 THR H . 25717 1 345 . 1 1 32 32 THR HA H 1 3.851 0.004 . . . . . A 32 THR HA . 25717 1 346 . 1 1 32 32 THR HB H 1 3.855 0.001 . . . . . A 32 THR HB . 25717 1 347 . 1 1 32 32 THR HG21 H 1 0.794 0.001 . . . . . A 32 THR HG21 . 25717 1 348 . 1 1 32 32 THR HG22 H 1 0.794 0.001 . . . . . A 32 THR HG22 . 25717 1 349 . 1 1 32 32 THR HG23 H 1 0.794 0.001 . . . . . A 32 THR HG23 . 25717 1 350 . 1 1 32 32 THR CA C 13 62.779 0.033 . . . . . A 32 THR CA . 25717 1 351 . 1 1 32 32 THR CB C 13 69.835 0.008 . . . . . A 32 THR CB . 25717 1 352 . 1 1 32 32 THR CG2 C 13 21.391 0.023 . . . . . A 32 THR CG2 . 25717 1 353 . 1 1 32 32 THR N N 15 123.365 0.000 . . . . . A 32 THR N . 25717 1 354 . 1 1 33 33 PRO HA H 1 4.827 0.016 . . . . . A 33 PRO HA . 25717 1 355 . 1 1 33 33 PRO HB2 H 1 1.902 0.000 . . . . . A 33 PRO HB2 . 25717 1 356 . 1 1 33 33 PRO HB3 H 1 1.978 0.002 . . . . . A 33 PRO HB3 . 25717 1 357 . 1 1 33 33 PRO HG2 H 1 1.574 0.005 . . . . . A 33 PRO HG2 . 25717 1 358 . 1 1 33 33 PRO HG3 H 1 1.347 0.010 . . . . . A 33 PRO HG3 . 25717 1 359 . 1 1 33 33 PRO HD2 H 1 3.532 0.001 . . . . . A 33 PRO HD2 . 25717 1 360 . 1 1 33 33 PRO HD3 H 1 2.016 0.008 . . . . . A 33 PRO HD3 . 25717 1 361 . 1 1 33 33 PRO CA C 13 61.776 0.000 . . . . . A 33 PRO CA . 25717 1 362 . 1 1 33 33 PRO CB C 13 29.884 0.010 . . . . . A 33 PRO CB . 25717 1 363 . 1 1 33 33 PRO CG C 13 26.931 0.023 . . . . . A 33 PRO CG . 25717 1 364 . 1 1 33 33 PRO CD C 13 50.791 0.032 . . . . . A 33 PRO CD . 25717 1 365 . 1 1 34 34 LEU H H 1 7.977 0.003 . . . . . A 34 LEU H . 25717 1 366 . 1 1 34 34 LEU HA H 1 3.820 0.004 . . . . . A 34 LEU HA . 25717 1 367 . 1 1 34 34 LEU HB2 H 1 1.884 0.004 . . . . . A 34 LEU HB2 . 25717 1 368 . 1 1 34 34 LEU HB3 H 1 1.234 0.003 . . . . . A 34 LEU HB3 . 25717 1 369 . 1 1 34 34 LEU HG H 1 1.921 0.001 . . . . . A 34 LEU HG . 25717 1 370 . 1 1 34 34 LEU HD11 H 1 0.736 0.001 . . . . . A 34 LEU HD11 . 25717 1 371 . 1 1 34 34 LEU HD12 H 1 0.736 0.001 . . . . . A 34 LEU HD12 . 25717 1 372 . 1 1 34 34 LEU HD13 H 1 0.736 0.001 . . . . . A 34 LEU HD13 . 25717 1 373 . 1 1 34 34 LEU HD21 H 1 0.796 0.001 . . . . . A 34 LEU HD21 . 25717 1 374 . 1 1 34 34 LEU HD22 H 1 0.796 0.001 . . . . . A 34 LEU HD22 . 25717 1 375 . 1 1 34 34 LEU HD23 H 1 0.796 0.001 . . . . . A 34 LEU HD23 . 25717 1 376 . 1 1 34 34 LEU CA C 13 57.775 0.033 . . . . . A 34 LEU CA . 25717 1 377 . 1 1 34 34 LEU CB C 13 42.523 0.031 . . . . . A 34 LEU CB . 25717 1 378 . 1 1 34 34 LEU CG C 13 27.058 0.035 . . . . . A 34 LEU CG . 25717 1 379 . 1 1 34 34 LEU CD1 C 13 26.233 0.044 . . . . . A 34 LEU CD1 . 25717 1 380 . 1 1 34 34 LEU CD2 C 13 23.213 0.030 . . . . . A 34 LEU CD2 . 25717 1 381 . 1 1 34 34 LEU N N 15 126.593 0.005 . . . . . A 34 LEU N . 25717 1 382 . 1 1 35 35 LEU H H 1 8.186 0.004 . . . . . A 35 LEU H . 25717 1 383 . 1 1 35 35 LEU HA H 1 4.514 0.010 . . . . . A 35 LEU HA . 25717 1 384 . 1 1 35 35 LEU HB2 H 1 1.871 0.004 . . . . . A 35 LEU HB2 . 25717 1 385 . 1 1 35 35 LEU HB3 H 1 1.520 0.003 . . . . . A 35 LEU HB3 . 25717 1 386 . 1 1 35 35 LEU HG H 1 1.688 0.005 . . . . . A 35 LEU HG . 25717 1 387 . 1 1 35 35 LEU HD11 H 1 0.781 0.003 . . . . . A 35 LEU HD11 . 25717 1 388 . 1 1 35 35 LEU HD12 H 1 0.781 0.003 . . . . . A 35 LEU HD12 . 25717 1 389 . 1 1 35 35 LEU HD13 H 1 0.781 0.003 . . . . . A 35 LEU HD13 . 25717 1 390 . 1 1 35 35 LEU HD21 H 1 0.676 0.001 . . . . . A 35 LEU HD21 . 25717 1 391 . 1 1 35 35 LEU HD22 H 1 0.676 0.001 . . . . . A 35 LEU HD22 . 25717 1 392 . 1 1 35 35 LEU HD23 H 1 0.676 0.001 . . . . . A 35 LEU HD23 . 25717 1 393 . 1 1 35 35 LEU CA C 13 56.542 0.021 . . . . . A 35 LEU CA . 25717 1 394 . 1 1 35 35 LEU CB C 13 41.282 0.028 . . . . . A 35 LEU CB . 25717 1 395 . 1 1 35 35 LEU CG C 13 26.691 0.046 . . . . . A 35 LEU CG . 25717 1 396 . 1 1 35 35 LEU CD1 C 13 25.914 0.016 . . . . . A 35 LEU CD1 . 25717 1 397 . 1 1 35 35 LEU CD2 C 13 23.199 0.006 . . . . . A 35 LEU CD2 . 25717 1 398 . 1 1 35 35 LEU N N 15 117.797 0.005 . . . . . A 35 LEU N . 25717 1 399 . 1 1 36 36 GLU H H 1 7.856 0.004 . . . . . A 36 GLU H . 25717 1 400 . 1 1 36 36 GLU HA H 1 4.108 0.007 . . . . . A 36 GLU HA . 25717 1 401 . 1 1 36 36 GLU HB2 H 1 2.175 0.002 . . . . . A 36 GLU HB2 . 25717 1 402 . 1 1 36 36 GLU HB3 H 1 2.063 0.000 . . . . . A 36 GLU HB3 . 25717 1 403 . 1 1 36 36 GLU HG2 H 1 2.385 0.000 . . . . . A 36 GLU HG2 . 25717 1 404 . 1 1 36 36 GLU HG3 H 1 2.369 0.000 . . . . . A 36 GLU HG3 . 25717 1 405 . 1 1 36 36 GLU CA C 13 59.084 0.065 . . . . . A 36 GLU CA . 25717 1 406 . 1 1 36 36 GLU CB C 13 29.515 0.057 . . . . . A 36 GLU CB . 25717 1 407 . 1 1 36 36 GLU CG C 13 36.344 0.006 . . . . . A 36 GLU CG . 25717 1 408 . 1 1 36 36 GLU N N 15 121.387 0.000 . . . . . A 36 GLU N . 25717 1 409 . 1 1 37 37 TRP H H 1 8.167 0.001 . . . . . A 37 TRP H . 25717 1 410 . 1 1 37 37 TRP HA H 1 4.935 0.008 . . . . . A 37 TRP HA . 25717 1 411 . 1 1 37 37 TRP HB2 H 1 3.550 0.006 . . . . . A 37 TRP HB2 . 25717 1 412 . 1 1 37 37 TRP HB3 H 1 3.127 0.002 . . . . . A 37 TRP HB3 . 25717 1 413 . 1 1 37 37 TRP HD1 H 1 6.979 0.005 . . . . . A 37 TRP HD1 . 25717 1 414 . 1 1 37 37 TRP HE1 H 1 10.207 0.008 . . . . . A 37 TRP HE1 . 25717 1 415 . 1 1 37 37 TRP HE3 H 1 7.468 0.004 . . . . . A 37 TRP HE3 . 25717 1 416 . 1 1 37 37 TRP HZ2 H 1 7.493 0.004 . . . . . A 37 TRP HZ2 . 25717 1 417 . 1 1 37 37 TRP HZ3 H 1 7.190 0.000 . . . . . A 37 TRP HZ3 . 25717 1 418 . 1 1 37 37 TRP HH2 H 1 7.269 0.001 . . . . . A 37 TRP HH2 . 25717 1 419 . 1 1 37 37 TRP CA C 13 56.067 0.081 . . . . . A 37 TRP CA . 25717 1 420 . 1 1 37 37 TRP CB C 13 29.021 0.016 . . . . . A 37 TRP CB . 25717 1 421 . 1 1 37 37 TRP CD1 C 13 123.717 0.017 . . . . . A 37 TRP CD1 . 25717 1 422 . 1 1 37 37 TRP CE3 C 13 120.743 0.095 . . . . . A 37 TRP CE3 . 25717 1 423 . 1 1 37 37 TRP CZ2 C 13 114.440 0.057 . . . . . A 37 TRP CZ2 . 25717 1 424 . 1 1 37 37 TRP CZ3 C 13 122.247 0.000 . . . . . A 37 TRP CZ3 . 25717 1 425 . 1 1 37 37 TRP CH2 C 13 125.070 0.023 . . . . . A 37 TRP CH2 . 25717 1 426 . 1 1 37 37 TRP N N 15 115.386 0.001 . . . . . A 37 TRP N . 25717 1 427 . 1 1 37 37 TRP NE1 N 15 127.828 0.001 . . . . . A 37 TRP NE1 . 25717 1 428 . 1 1 38 38 GLY H H 1 7.699 0.004 . . . . . A 38 GLY H . 25717 1 429 . 1 1 38 38 GLY HA2 H 1 4.107 0.002 . . . . . A 38 GLY HA2 . 25717 1 430 . 1 1 38 38 GLY HA3 H 1 3.910 0.006 . . . . . A 38 GLY HA3 . 25717 1 431 . 1 1 38 38 GLY CA C 13 46.211 0.024 . . . . . A 38 GLY CA . 25717 1 432 . 1 1 38 38 GLY N N 15 106.787 0.006 . . . . . A 38 GLY N . 25717 1 433 . 1 1 39 39 ILE H H 1 7.681 0.005 . . . . . A 39 ILE H . 25717 1 434 . 1 1 39 39 ILE HA H 1 3.754 0.000 . . . . . A 39 ILE HA . 25717 1 435 . 1 1 39 39 ILE HB H 1 1.861 0.007 . . . . . A 39 ILE HB . 25717 1 436 . 1 1 39 39 ILE HG12 H 1 1.644 0.009 . . . . . A 39 ILE HG12 . 25717 1 437 . 1 1 39 39 ILE HG13 H 1 1.223 0.004 . . . . . A 39 ILE HG13 . 25717 1 438 . 1 1 39 39 ILE HG21 H 1 0.818 0.008 . . . . . A 39 ILE HG21 . 25717 1 439 . 1 1 39 39 ILE HG22 H 1 0.818 0.008 . . . . . A 39 ILE HG22 . 25717 1 440 . 1 1 39 39 ILE HG23 H 1 0.818 0.008 . . . . . A 39 ILE HG23 . 25717 1 441 . 1 1 39 39 ILE HD11 H 1 1.009 0.001 . . . . . A 39 ILE HD11 . 25717 1 442 . 1 1 39 39 ILE HD12 H 1 1.009 0.001 . . . . . A 39 ILE HD12 . 25717 1 443 . 1 1 39 39 ILE HD13 H 1 1.009 0.001 . . . . . A 39 ILE HD13 . 25717 1 444 . 1 1 39 39 ILE CA C 13 63.883 0.015 . . . . . A 39 ILE CA . 25717 1 445 . 1 1 39 39 ILE CB C 13 38.526 0.068 . . . . . A 39 ILE CB . 25717 1 446 . 1 1 39 39 ILE CG1 C 13 29.091 0.037 . . . . . A 39 ILE CG1 . 25717 1 447 . 1 1 39 39 ILE CG2 C 13 17.534 0.010 . . . . . A 39 ILE CG2 . 25717 1 448 . 1 1 39 39 ILE CD1 C 13 14.079 0.004 . . . . . A 39 ILE CD1 . 25717 1 449 . 1 1 39 39 ILE N N 15 120.588 0.003 . . . . . A 39 ILE N . 25717 1 450 . 1 1 40 40 LEU H H 1 7.307 0.004 . . . . . A 40 LEU H . 25717 1 451 . 1 1 40 40 LEU HA H 1 4.917 0.006 . . . . . A 40 LEU HA . 25717 1 452 . 1 1 40 40 LEU HB2 H 1 1.407 0.002 . . . . . A 40 LEU HB2 . 25717 1 453 . 1 1 40 40 LEU HB3 H 1 1.221 0.004 . . . . . A 40 LEU HB3 . 25717 1 454 . 1 1 40 40 LEU HG H 1 1.503 0.001 . . . . . A 40 LEU HG . 25717 1 455 . 1 1 40 40 LEU HD11 H 1 0.947 0.002 . . . . . A 40 LEU HD11 . 25717 1 456 . 1 1 40 40 LEU HD12 H 1 0.947 0.002 . . . . . A 40 LEU HD12 . 25717 1 457 . 1 1 40 40 LEU HD13 H 1 0.947 0.002 . . . . . A 40 LEU HD13 . 25717 1 458 . 1 1 40 40 LEU HD21 H 1 0.784 0.002 . . . . . A 40 LEU HD21 . 25717 1 459 . 1 1 40 40 LEU HD22 H 1 0.784 0.002 . . . . . A 40 LEU HD22 . 25717 1 460 . 1 1 40 40 LEU HD23 H 1 0.784 0.002 . . . . . A 40 LEU HD23 . 25717 1 461 . 1 1 40 40 LEU CA C 13 52.268 0.074 . . . . . A 40 LEU CA . 25717 1 462 . 1 1 40 40 LEU CB C 13 43.163 0.033 . . . . . A 40 LEU CB . 25717 1 463 . 1 1 40 40 LEU CG C 13 27.288 0.056 . . . . . A 40 LEU CG . 25717 1 464 . 1 1 40 40 LEU CD1 C 13 26.672 0.017 . . . . . A 40 LEU CD1 . 25717 1 465 . 1 1 40 40 LEU CD2 C 13 23.471 0.012 . . . . . A 40 LEU CD2 . 25717 1 466 . 1 1 40 40 LEU N N 15 115.099 0.001 . . . . . A 40 LEU N . 25717 1 467 . 1 1 41 41 ASN H H 1 8.416 0.005 . . . . . A 41 ASN H . 25717 1 468 . 1 1 41 41 ASN HA H 1 4.586 0.009 . . . . . A 41 ASN HA . 25717 1 469 . 1 1 41 41 ASN HB2 H 1 3.140 0.007 . . . . . A 41 ASN HB2 . 25717 1 470 . 1 1 41 41 ASN HB3 H 1 2.845 0.008 . . . . . A 41 ASN HB3 . 25717 1 471 . 1 1 41 41 ASN HD21 H 1 6.786 0.010 . . . . . A 41 ASN HD21 . 25717 1 472 . 1 1 41 41 ASN HD22 H 1 7.512 0.007 . . . . . A 41 ASN HD22 . 25717 1 473 . 1 1 41 41 ASN CA C 13 51.909 0.021 . . . . . A 41 ASN CA . 25717 1 474 . 1 1 41 41 ASN CB C 13 39.768 0.044 . . . . . A 41 ASN CB . 25717 1 475 . 1 1 41 41 ASN N N 15 117.194 0.031 . . . . . A 41 ASN N . 25717 1 476 . 1 1 41 41 ASN ND2 N 15 114.894 0.022 . . . . . A 41 ASN ND2 . 25717 1 477 . 1 1 42 42 SER H H 1 9.113 0.008 . . . . . A 42 SER H . 25717 1 478 . 1 1 42 42 SER HA H 1 4.101 0.001 . . . . . A 42 SER HA . 25717 1 479 . 1 1 42 42 SER HB2 H 1 4.114 0.001 . . . . . A 42 SER HB2 . 25717 1 480 . 1 1 42 42 SER HB3 H 1 4.160 0.004 . . . . . A 42 SER HB3 . 25717 1 481 . 1 1 42 42 SER CA C 13 61.028 0.042 . . . . . A 42 SER CA . 25717 1 482 . 1 1 42 42 SER CB C 13 65.688 0.044 . . . . . A 42 SER CB . 25717 1 483 . 1 1 42 42 SER N N 15 113.273 0.000 . . . . . A 42 SER N . 25717 1 484 . 1 1 43 43 MET H H 1 8.265 0.009 . . . . . A 43 MET H . 25717 1 485 . 1 1 43 43 MET HA H 1 4.439 0.002 . . . . . A 43 MET HA . 25717 1 486 . 1 1 43 43 MET HB2 H 1 2.141 0.001 . . . . . A 43 MET HB2 . 25717 1 487 . 1 1 43 43 MET HB3 H 1 2.077 0.000 . . . . . A 43 MET HB3 . 25717 1 488 . 1 1 43 43 MET HG2 H 1 2.618 0.001 . . . . . A 43 MET HG2 . 25717 1 489 . 1 1 43 43 MET HG3 H 1 2.521 0.003 . . . . . A 43 MET HG3 . 25717 1 490 . 1 1 43 43 MET HE1 H 1 2.080 0.001 . . . . . A 43 MET HE1 . 25717 1 491 . 1 1 43 43 MET HE2 H 1 2.080 0.001 . . . . . A 43 MET HE2 . 25717 1 492 . 1 1 43 43 MET HE3 H 1 2.080 0.001 . . . . . A 43 MET HE3 . 25717 1 493 . 1 1 43 43 MET CA C 13 57.210 0.000 . . . . . A 43 MET CA . 25717 1 494 . 1 1 43 43 MET CB C 13 32.468 0.034 . . . . . A 43 MET CB . 25717 1 495 . 1 1 43 43 MET CG C 13 32.276 0.034 . . . . . A 43 MET CG . 25717 1 496 . 1 1 43 43 MET CE C 13 16.870 0.032 . . . . . A 43 MET CE . 25717 1 497 . 1 1 43 43 MET N N 15 118.824 0.008 . . . . . A 43 MET N . 25717 1 498 . 1 1 44 44 ASN H H 1 8.305 0.001 . . . . . A 44 ASN H . 25717 1 499 . 1 1 44 44 ASN HA H 1 4.676 0.006 . . . . . A 44 ASN HA . 25717 1 500 . 1 1 44 44 ASN HB2 H 1 3.107 0.007 . . . . . A 44 ASN HB2 . 25717 1 501 . 1 1 44 44 ASN HB3 H 1 2.824 0.008 . . . . . A 44 ASN HB3 . 25717 1 502 . 1 1 44 44 ASN HD21 H 1 7.231 0.004 . . . . . A 44 ASN HD21 . 25717 1 503 . 1 1 44 44 ASN HD22 H 1 7.646 0.004 . . . . . A 44 ASN HD22 . 25717 1 504 . 1 1 44 44 ASN CA C 13 53.901 0.069 . . . . . A 44 ASN CA . 25717 1 505 . 1 1 44 44 ASN CB C 13 38.401 0.047 . . . . . A 44 ASN CB . 25717 1 506 . 1 1 44 44 ASN N N 15 117.935 0.008 . . . . . A 44 ASN N . 25717 1 507 . 1 1 44 44 ASN ND2 N 15 107.998 0.014 . . . . . A 44 ASN ND2 . 25717 1 508 . 1 1 45 45 ILE H H 1 8.413 0.003 . . . . . A 45 ILE H . 25717 1 509 . 1 1 45 45 ILE HA H 1 3.771 0.005 . . . . . A 45 ILE HA . 25717 1 510 . 1 1 45 45 ILE HB H 1 1.776 0.005 . . . . . A 45 ILE HB . 25717 1 511 . 1 1 45 45 ILE HG12 H 1 1.389 0.003 . . . . . A 45 ILE HG12 . 25717 1 512 . 1 1 45 45 ILE HG13 H 1 0.728 0.003 . . . . . A 45 ILE HG13 . 25717 1 513 . 1 1 45 45 ILE HG21 H 1 0.617 0.004 . . . . . A 45 ILE HG21 . 25717 1 514 . 1 1 45 45 ILE HG22 H 1 0.617 0.004 . . . . . A 45 ILE HG22 . 25717 1 515 . 1 1 45 45 ILE HG23 H 1 0.617 0.004 . . . . . A 45 ILE HG23 . 25717 1 516 . 1 1 45 45 ILE HD11 H 1 0.305 0.008 . . . . . A 45 ILE HD11 . 25717 1 517 . 1 1 45 45 ILE HD12 H 1 0.305 0.008 . . . . . A 45 ILE HD12 . 25717 1 518 . 1 1 45 45 ILE HD13 H 1 0.305 0.008 . . . . . A 45 ILE HD13 . 25717 1 519 . 1 1 45 45 ILE CA C 13 64.794 0.062 . . . . . A 45 ILE CA . 25717 1 520 . 1 1 45 45 ILE CB C 13 37.720 0.044 . . . . . A 45 ILE CB . 25717 1 521 . 1 1 45 45 ILE CG1 C 13 30.609 0.096 . . . . . A 45 ILE CG1 . 25717 1 522 . 1 1 45 45 ILE CG2 C 13 17.630 0.026 . . . . . A 45 ILE CG2 . 25717 1 523 . 1 1 45 45 ILE CD1 C 13 13.529 0.010 . . . . . A 45 ILE CD1 . 25717 1 524 . 1 1 45 45 ILE N N 15 122.219 0.004 . . . . . A 45 ILE N . 25717 1 525 . 1 1 46 46 VAL H H 1 7.375 0.005 . . . . . A 46 VAL H . 25717 1 526 . 1 1 46 46 VAL HA H 1 3.701 0.002 . . . . . A 46 VAL HA . 25717 1 527 . 1 1 46 46 VAL HB H 1 2.140 0.001 . . . . . A 46 VAL HB . 25717 1 528 . 1 1 46 46 VAL HG11 H 1 1.036 0.001 . . . . . A 46 VAL HG11 . 25717 1 529 . 1 1 46 46 VAL HG12 H 1 1.036 0.001 . . . . . A 46 VAL HG12 . 25717 1 530 . 1 1 46 46 VAL HG13 H 1 1.036 0.001 . . . . . A 46 VAL HG13 . 25717 1 531 . 1 1 46 46 VAL HG21 H 1 0.943 0.000 . . . . . A 46 VAL HG21 . 25717 1 532 . 1 1 46 46 VAL HG22 H 1 0.943 0.000 . . . . . A 46 VAL HG22 . 25717 1 533 . 1 1 46 46 VAL HG23 H 1 0.943 0.000 . . . . . A 46 VAL HG23 . 25717 1 534 . 1 1 46 46 VAL CA C 13 66.237 0.022 . . . . . A 46 VAL CA . 25717 1 535 . 1 1 46 46 VAL CB C 13 31.282 0.031 . . . . . A 46 VAL CB . 25717 1 536 . 1 1 46 46 VAL CG1 C 13 22.455 0.019 . . . . . A 46 VAL CG1 . 25717 1 537 . 1 1 46 46 VAL CG2 C 13 21.044 0.003 . . . . . A 46 VAL CG2 . 25717 1 538 . 1 1 46 46 VAL N N 15 120.187 0.002 . . . . . A 46 VAL N . 25717 1 539 . 1 1 47 47 LYS H H 1 7.202 0.007 . . . . . A 47 LYS H . 25717 1 540 . 1 1 47 47 LYS HA H 1 4.010 0.005 . . . . . A 47 LYS HA . 25717 1 541 . 1 1 47 47 LYS HB2 H 1 2.252 0.000 . . . . . A 47 LYS HB2 . 25717 1 542 . 1 1 47 47 LYS HB3 H 1 2.048 0.001 . . . . . A 47 LYS HB3 . 25717 1 543 . 1 1 47 47 LYS HG2 H 1 1.694 0.001 . . . . . A 47 LYS HG2 . 25717 1 544 . 1 1 47 47 LYS HG3 H 1 1.521 0.002 . . . . . A 47 LYS HG3 . 25717 1 545 . 1 1 47 47 LYS HD2 H 1 1.735 0.002 . . . . . A 47 LYS HD2 . 25717 1 546 . 1 1 47 47 LYS HD3 H 1 1.692 0.000 . . . . . A 47 LYS HD3 . 25717 1 547 . 1 1 47 47 LYS HE2 H 1 2.990 0.004 . . . . . A 47 LYS HE2 . 25717 1 548 . 1 1 47 47 LYS HE3 H 1 2.990 0.004 . . . . . A 47 LYS HE3 . 25717 1 549 . 1 1 47 47 LYS CA C 13 59.961 0.032 . . . . . A 47 LYS CA . 25717 1 550 . 1 1 47 47 LYS CB C 13 32.080 0.040 . . . . . A 47 LYS CB . 25717 1 551 . 1 1 47 47 LYS CG C 13 25.985 0.056 . . . . . A 47 LYS CG . 25717 1 552 . 1 1 47 47 LYS CD C 13 29.673 0.036 . . . . . A 47 LYS CD . 25717 1 553 . 1 1 47 47 LYS CE C 13 41.921 0.008 . . . . . A 47 LYS CE . 25717 1 554 . 1 1 47 47 LYS N N 15 118.554 0.000 . . . . . A 47 LYS N . 25717 1 555 . 1 1 48 48 LEU H H 1 7.819 0.010 . . . . . A 48 LEU H . 25717 1 556 . 1 1 48 48 LEU HA H 1 4.258 0.004 . . . . . A 48 LEU HA . 25717 1 557 . 1 1 48 48 LEU HB2 H 1 2.236 0.004 . . . . . A 48 LEU HB2 . 25717 1 558 . 1 1 48 48 LEU HB3 H 1 1.554 0.003 . . . . . A 48 LEU HB3 . 25717 1 559 . 1 1 48 48 LEU HG H 1 1.759 0.010 . . . . . A 48 LEU HG . 25717 1 560 . 1 1 48 48 LEU HD11 H 1 1.078 0.001 . . . . . A 48 LEU HD11 . 25717 1 561 . 1 1 48 48 LEU HD12 H 1 1.078 0.001 . . . . . A 48 LEU HD12 . 25717 1 562 . 1 1 48 48 LEU HD13 H 1 1.078 0.001 . . . . . A 48 LEU HD13 . 25717 1 563 . 1 1 48 48 LEU HD21 H 1 1.122 0.001 . . . . . A 48 LEU HD21 . 25717 1 564 . 1 1 48 48 LEU HD22 H 1 1.122 0.001 . . . . . A 48 LEU HD22 . 25717 1 565 . 1 1 48 48 LEU HD23 H 1 1.122 0.001 . . . . . A 48 LEU HD23 . 25717 1 566 . 1 1 48 48 LEU CA C 13 57.647 0.026 . . . . . A 48 LEU CA . 25717 1 567 . 1 1 48 48 LEU CB C 13 41.635 0.041 . . . . . A 48 LEU CB . 25717 1 568 . 1 1 48 48 LEU CG C 13 27.348 0.000 . . . . . A 48 LEU CG . 25717 1 569 . 1 1 48 48 LEU CD1 C 13 27.510 0.039 . . . . . A 48 LEU CD1 . 25717 1 570 . 1 1 48 48 LEU CD2 C 13 24.104 0.009 . . . . . A 48 LEU CD2 . 25717 1 571 . 1 1 48 48 LEU N N 15 119.974 0.003 . . . . . A 48 LEU N . 25717 1 572 . 1 1 49 49 MET H H 1 8.568 0.003 . . . . . A 49 MET H . 25717 1 573 . 1 1 49 49 MET HA H 1 3.921 0.006 . . . . . A 49 MET HA . 25717 1 574 . 1 1 49 49 MET HB2 H 1 2.143 0.002 . . . . . A 49 MET HB2 . 25717 1 575 . 1 1 49 49 MET HB3 H 1 2.143 0.002 . . . . . A 49 MET HB3 . 25717 1 576 . 1 1 49 49 MET HG2 H 1 2.803 0.008 . . . . . A 49 MET HG2 . 25717 1 577 . 1 1 49 49 MET HG3 H 1 2.317 0.002 . . . . . A 49 MET HG3 . 25717 1 578 . 1 1 49 49 MET HE1 H 1 1.906 0.001 . . . . . A 49 MET HE1 . 25717 1 579 . 1 1 49 49 MET HE2 H 1 1.906 0.001 . . . . . A 49 MET HE2 . 25717 1 580 . 1 1 49 49 MET HE3 H 1 1.906 0.001 . . . . . A 49 MET HE3 . 25717 1 581 . 1 1 49 49 MET CA C 13 60.269 0.037 . . . . . A 49 MET CA . 25717 1 582 . 1 1 49 49 MET CB C 13 33.073 0.095 . . . . . A 49 MET CB . 25717 1 583 . 1 1 49 49 MET CG C 13 32.505 0.068 . . . . . A 49 MET CG . 25717 1 584 . 1 1 49 49 MET CE C 13 16.819 0.008 . . . . . A 49 MET CE . 25717 1 585 . 1 1 49 49 MET N N 15 118.141 0.002 . . . . . A 49 MET N . 25717 1 586 . 1 1 50 50 VAL H H 1 8.241 0.001 . . . . . A 50 VAL H . 25717 1 587 . 1 1 50 50 VAL HA H 1 3.498 0.006 . . . . . A 50 VAL HA . 25717 1 588 . 1 1 50 50 VAL HB H 1 2.163 0.006 . . . . . A 50 VAL HB . 25717 1 589 . 1 1 50 50 VAL HG11 H 1 1.058 0.001 . . . . . A 50 VAL HG11 . 25717 1 590 . 1 1 50 50 VAL HG12 H 1 1.058 0.001 . . . . . A 50 VAL HG12 . 25717 1 591 . 1 1 50 50 VAL HG13 H 1 1.058 0.001 . . . . . A 50 VAL HG13 . 25717 1 592 . 1 1 50 50 VAL HG21 H 1 0.943 0.002 . . . . . A 50 VAL HG21 . 25717 1 593 . 1 1 50 50 VAL HG22 H 1 0.943 0.002 . . . . . A 50 VAL HG22 . 25717 1 594 . 1 1 50 50 VAL HG23 H 1 0.943 0.002 . . . . . A 50 VAL HG23 . 25717 1 595 . 1 1 50 50 VAL CA C 13 67.110 0.000 . . . . . A 50 VAL CA . 25717 1 596 . 1 1 50 50 VAL CB C 13 31.566 0.018 . . . . . A 50 VAL CB . 25717 1 597 . 1 1 50 50 VAL CG1 C 13 23.230 0.084 . . . . . A 50 VAL CG1 . 25717 1 598 . 1 1 50 50 VAL CG2 C 13 21.316 0.009 . . . . . A 50 VAL CG2 . 25717 1 599 . 1 1 50 50 VAL N N 15 122.433 0.007 . . . . . A 50 VAL N . 25717 1 600 . 1 1 51 51 TYR H H 1 7.752 0.009 . . . . . A 51 TYR H . 25717 1 601 . 1 1 51 51 TYR HA H 1 4.104 0.002 . . . . . A 51 TYR HA . 25717 1 602 . 1 1 51 51 TYR HB2 H 1 2.583 0.002 . . . . . A 51 TYR HB2 . 25717 1 603 . 1 1 51 51 TYR HB3 H 1 2.507 0.001 . . . . . A 51 TYR HB3 . 25717 1 604 . 1 1 51 51 TYR HD1 H 1 6.564 0.002 . . . . . A 51 TYR HD1 . 25717 1 605 . 1 1 51 51 TYR HD2 H 1 6.564 0.002 . . . . . A 51 TYR HD2 . 25717 1 606 . 1 1 51 51 TYR HE1 H 1 6.461 0.002 . . . . . A 51 TYR HE1 . 25717 1 607 . 1 1 51 51 TYR HE2 H 1 6.461 0.002 . . . . . A 51 TYR HE2 . 25717 1 608 . 1 1 51 51 TYR CA C 13 61.850 0.018 . . . . . A 51 TYR CA . 25717 1 609 . 1 1 51 51 TYR CB C 13 38.107 0.054 . . . . . A 51 TYR CB . 25717 1 610 . 1 1 51 51 TYR CD1 C 13 132.893 0.003 . . . . . A 51 TYR CD1 . 25717 1 611 . 1 1 51 51 TYR CE1 C 13 117.669 0.000 . . . . . A 51 TYR CE1 . 25717 1 612 . 1 1 51 51 TYR N N 15 121.373 0.002 . . . . . A 51 TYR N . 25717 1 613 . 1 1 52 52 ILE H H 1 8.402 0.005 . . . . . A 52 ILE H . 25717 1 614 . 1 1 52 52 ILE HA H 1 3.290 0.004 . . . . . A 52 ILE HA . 25717 1 615 . 1 1 52 52 ILE HB H 1 1.827 0.005 . . . . . A 52 ILE HB . 25717 1 616 . 1 1 52 52 ILE HG12 H 1 2.028 0.009 . . . . . A 52 ILE HG12 . 25717 1 617 . 1 1 52 52 ILE HG13 H 1 0.957 0.001 . . . . . A 52 ILE HG13 . 25717 1 618 . 1 1 52 52 ILE HG21 H 1 0.968 0.001 . . . . . A 52 ILE HG21 . 25717 1 619 . 1 1 52 52 ILE HG22 H 1 0.968 0.001 . . . . . A 52 ILE HG22 . 25717 1 620 . 1 1 52 52 ILE HG23 H 1 0.968 0.001 . . . . . A 52 ILE HG23 . 25717 1 621 . 1 1 52 52 ILE HD11 H 1 0.760 0.001 . . . . . A 52 ILE HD11 . 25717 1 622 . 1 1 52 52 ILE HD12 H 1 0.760 0.001 . . . . . A 52 ILE HD12 . 25717 1 623 . 1 1 52 52 ILE HD13 H 1 0.760 0.001 . . . . . A 52 ILE HD13 . 25717 1 624 . 1 1 52 52 ILE CA C 13 65.470 0.003 . . . . . A 52 ILE CA . 25717 1 625 . 1 1 52 52 ILE CB C 13 38.549 0.019 . . . . . A 52 ILE CB . 25717 1 626 . 1 1 52 52 ILE CG1 C 13 29.953 0.041 . . . . . A 52 ILE CG1 . 25717 1 627 . 1 1 52 52 ILE CG2 C 13 17.778 0.020 . . . . . A 52 ILE CG2 . 25717 1 628 . 1 1 52 52 ILE CD1 C 13 13.785 0.006 . . . . . A 52 ILE CD1 . 25717 1 629 . 1 1 52 52 ILE N N 15 118.393 0.007 . . . . . A 52 ILE N . 25717 1 630 . 1 1 53 53 ARG H H 1 7.845 0.007 . . . . . A 53 ARG H . 25717 1 631 . 1 1 53 53 ARG HA H 1 3.921 0.001 . . . . . A 53 ARG HA . 25717 1 632 . 1 1 53 53 ARG HB2 H 1 2.062 0.003 . . . . . A 53 ARG HB2 . 25717 1 633 . 1 1 53 53 ARG HB3 H 1 1.860 0.000 . . . . . A 53 ARG HB3 . 25717 1 634 . 1 1 53 53 ARG HG2 H 1 1.524 0.002 . . . . . A 53 ARG HG2 . 25717 1 635 . 1 1 53 53 ARG HG3 H 1 1.324 0.006 . . . . . A 53 ARG HG3 . 25717 1 636 . 1 1 53 53 ARG HD2 H 1 3.156 0.003 . . . . . A 53 ARG HD2 . 25717 1 637 . 1 1 53 53 ARG HD3 H 1 2.989 0.002 . . . . . A 53 ARG HD3 . 25717 1 638 . 1 1 53 53 ARG CA C 13 59.481 0.000 . . . . . A 53 ARG CA . 25717 1 639 . 1 1 53 53 ARG CB C 13 30.291 0.007 . . . . . A 53 ARG CB . 25717 1 640 . 1 1 53 53 ARG CG C 13 26.210 0.035 . . . . . A 53 ARG CG . 25717 1 641 . 1 1 53 53 ARG CD C 13 43.427 0.032 . . . . . A 53 ARG CD . 25717 1 642 . 1 1 53 53 ARG N N 15 121.409 0.025 . . . . . A 53 ARG N . 25717 1 643 . 1 1 54 54 ASP H H 1 8.754 0.009 . . . . . A 54 ASP H . 25717 1 644 . 1 1 54 54 ASP HA H 1 4.319 0.000 . . . . . A 54 ASP HA . 25717 1 645 . 1 1 54 54 ASP HB2 H 1 2.663 0.004 . . . . . A 54 ASP HB2 . 25717 1 646 . 1 1 54 54 ASP HB3 H 1 2.571 0.001 . . . . . A 54 ASP HB3 . 25717 1 647 . 1 1 54 54 ASP CA C 13 57.041 0.036 . . . . . A 54 ASP CA . 25717 1 648 . 1 1 54 54 ASP CB C 13 40.044 0.012 . . . . . A 54 ASP CB . 25717 1 649 . 1 1 54 54 ASP N N 15 120.002 0.000 . . . . . A 54 ASP N . 25717 1 650 . 1 1 55 55 GLU H H 1 8.689 0.010 . . . . . A 55 GLU H . 25717 1 651 . 1 1 55 55 GLU HA H 1 4.238 0.001 . . . . . A 55 GLU HA . 25717 1 652 . 1 1 55 55 GLU HB2 H 1 1.355 0.003 . . . . . A 55 GLU HB2 . 25717 1 653 . 1 1 55 55 GLU HB3 H 1 1.235 0.003 . . . . . A 55 GLU HB3 . 25717 1 654 . 1 1 55 55 GLU HG2 H 1 1.968 0.000 . . . . . A 55 GLU HG2 . 25717 1 655 . 1 1 55 55 GLU HG3 H 1 1.830 0.002 . . . . . A 55 GLU HG3 . 25717 1 656 . 1 1 55 55 GLU CA C 13 56.850 0.004 . . . . . A 55 GLU CA . 25717 1 657 . 1 1 55 55 GLU CB C 13 29.347 0.015 . . . . . A 55 GLU CB . 25717 1 658 . 1 1 55 55 GLU CG C 13 35.364 0.023 . . . . . A 55 GLU CG . 25717 1 659 . 1 1 55 55 GLU N N 15 117.526 0.003 . . . . . A 55 GLU N . 25717 1 660 . 1 1 56 56 MET H H 1 7.483 0.004 . . . . . A 56 MET H . 25717 1 661 . 1 1 56 56 MET HA H 1 4.563 0.006 . . . . . A 56 MET HA . 25717 1 662 . 1 1 56 56 MET HB2 H 1 2.509 0.003 . . . . . A 56 MET HB2 . 25717 1 663 . 1 1 56 56 MET HB3 H 1 2.196 0.002 . . . . . A 56 MET HB3 . 25717 1 664 . 1 1 56 56 MET HG2 H 1 2.335 0.003 . . . . . A 56 MET HG2 . 25717 1 665 . 1 1 56 56 MET HG3 H 1 2.090 0.000 . . . . . A 56 MET HG3 . 25717 1 666 . 1 1 56 56 MET HE1 H 1 2.106 0.000 . . . . . A 56 MET HE1 . 25717 1 667 . 1 1 56 56 MET HE2 H 1 2.106 0.000 . . . . . A 56 MET HE2 . 25717 1 668 . 1 1 56 56 MET HE3 H 1 2.106 0.000 . . . . . A 56 MET HE3 . 25717 1 669 . 1 1 56 56 MET CA C 13 55.501 0.017 . . . . . A 56 MET CA . 25717 1 670 . 1 1 56 56 MET CB C 13 34.083 0.045 . . . . . A 56 MET CB . 25717 1 671 . 1 1 56 56 MET CG C 13 32.842 0.040 . . . . . A 56 MET CG . 25717 1 672 . 1 1 56 56 MET CE C 13 19.440 0.007 . . . . . A 56 MET CE . 25717 1 673 . 1 1 56 56 MET N N 15 113.939 0.008 . . . . . A 56 MET N . 25717 1 674 . 1 1 57 57 GLY H H 1 7.285 0.001 . . . . . A 57 GLY H . 25717 1 675 . 1 1 57 57 GLY HA2 H 1 3.909 0.004 . . . . . A 57 GLY HA2 . 25717 1 676 . 1 1 57 57 GLY HA3 H 1 3.909 0.004 . . . . . A 57 GLY HA3 . 25717 1 677 . 1 1 57 57 GLY CA C 13 46.518 0.052 . . . . . A 57 GLY CA . 25717 1 678 . 1 1 57 57 GLY N N 15 107.886 0.002 . . . . . A 57 GLY N . 25717 1 679 . 1 1 58 58 VAL H H 1 6.970 0.011 . . . . . A 58 VAL H . 25717 1 680 . 1 1 58 58 VAL HA H 1 4.298 0.002 . . . . . A 58 VAL HA . 25717 1 681 . 1 1 58 58 VAL HB H 1 1.608 0.011 . . . . . A 58 VAL HB . 25717 1 682 . 1 1 58 58 VAL HG11 H 1 0.725 0.000 . . . . . A 58 VAL HG11 . 25717 1 683 . 1 1 58 58 VAL HG12 H 1 0.725 0.000 . . . . . A 58 VAL HG12 . 25717 1 684 . 1 1 58 58 VAL HG13 H 1 0.725 0.000 . . . . . A 58 VAL HG13 . 25717 1 685 . 1 1 58 58 VAL HG21 H 1 0.720 0.000 . . . . . A 58 VAL HG21 . 25717 1 686 . 1 1 58 58 VAL HG22 H 1 0.720 0.000 . . . . . A 58 VAL HG22 . 25717 1 687 . 1 1 58 58 VAL HG23 H 1 0.720 0.000 . . . . . A 58 VAL HG23 . 25717 1 688 . 1 1 58 58 VAL CA C 13 60.349 0.026 . . . . . A 58 VAL CA . 25717 1 689 . 1 1 58 58 VAL CB C 13 34.850 0.006 . . . . . A 58 VAL CB . 25717 1 690 . 1 1 58 58 VAL CG1 C 13 20.682 0.015 . . . . . A 58 VAL CG1 . 25717 1 691 . 1 1 58 58 VAL CG2 C 13 21.613 0.043 . . . . . A 58 VAL CG2 . 25717 1 692 . 1 1 58 58 VAL N N 15 116.975 0.004 . . . . . A 58 VAL N . 25717 1 693 . 1 1 59 59 SER H H 1 8.617 0.004 . . . . . A 59 SER H . 25717 1 694 . 1 1 59 59 SER HA H 1 4.452 0.003 . . . . . A 59 SER HA . 25717 1 695 . 1 1 59 59 SER HB2 H 1 3.668 0.001 . . . . . A 59 SER HB2 . 25717 1 696 . 1 1 59 59 SER HB3 H 1 3.580 0.001 . . . . . A 59 SER HB3 . 25717 1 697 . 1 1 59 59 SER CA C 13 56.717 0.000 . . . . . A 59 SER CA . 25717 1 698 . 1 1 59 59 SER CB C 13 63.079 0.014 . . . . . A 59 SER CB . 25717 1 699 . 1 1 59 59 SER N N 15 122.225 0.000 . . . . . A 59 SER N . 25717 1 700 . 1 1 60 60 ILE H H 1 8.283 0.005 . . . . . A 60 ILE H . 25717 1 701 . 1 1 60 60 ILE HA H 1 4.014 0.002 . . . . . A 60 ILE HA . 25717 1 702 . 1 1 60 60 ILE HB H 1 1.819 0.006 . . . . . A 60 ILE HB . 25717 1 703 . 1 1 60 60 ILE HG12 H 1 1.531 0.006 . . . . . A 60 ILE HG12 . 25717 1 704 . 1 1 60 60 ILE HG13 H 1 1.088 0.002 . . . . . A 60 ILE HG13 . 25717 1 705 . 1 1 60 60 ILE HG21 H 1 0.861 0.000 . . . . . A 60 ILE HG21 . 25717 1 706 . 1 1 60 60 ILE HG22 H 1 0.861 0.000 . . . . . A 60 ILE HG22 . 25717 1 707 . 1 1 60 60 ILE HG23 H 1 0.861 0.000 . . . . . A 60 ILE HG23 . 25717 1 708 . 1 1 60 60 ILE HD11 H 1 0.781 0.004 . . . . . A 60 ILE HD11 . 25717 1 709 . 1 1 60 60 ILE HD12 H 1 0.781 0.004 . . . . . A 60 ILE HD12 . 25717 1 710 . 1 1 60 60 ILE HD13 H 1 0.781 0.004 . . . . . A 60 ILE HD13 . 25717 1 711 . 1 1 60 60 ILE CA C 13 58.240 0.041 . . . . . A 60 ILE CA . 25717 1 712 . 1 1 60 60 ILE CB C 13 38.181 0.027 . . . . . A 60 ILE CB . 25717 1 713 . 1 1 60 60 ILE CG1 C 13 27.600 0.018 . . . . . A 60 ILE CG1 . 25717 1 714 . 1 1 60 60 ILE CG2 C 13 16.874 0.014 . . . . . A 60 ILE CG2 . 25717 1 715 . 1 1 60 60 ILE CD1 C 13 12.408 0.018 . . . . . A 60 ILE CD1 . 25717 1 716 . 1 1 60 60 ILE N N 15 128.255 0.002 . . . . . A 60 ILE N . 25717 1 717 . 1 1 61 61 PRO HA H 1 4.497 0.004 . . . . . A 61 PRO HA . 25717 1 718 . 1 1 61 61 PRO HB2 H 1 1.955 0.009 . . . . . A 61 PRO HB2 . 25717 1 719 . 1 1 61 61 PRO HB3 H 1 2.226 0.007 . . . . . A 61 PRO HB3 . 25717 1 720 . 1 1 61 61 PRO HG2 H 1 1.657 0.003 . . . . . A 61 PRO HG2 . 25717 1 721 . 1 1 61 61 PRO HG3 H 1 1.585 0.001 . . . . . A 61 PRO HG3 . 25717 1 722 . 1 1 61 61 PRO HD2 H 1 3.785 0.006 . . . . . A 61 PRO HD2 . 25717 1 723 . 1 1 61 61 PRO HD3 H 1 2.903 0.001 . . . . . A 61 PRO HD3 . 25717 1 724 . 1 1 61 61 PRO CA C 13 62.319 0.014 . . . . . A 61 PRO CA . 25717 1 725 . 1 1 61 61 PRO CB C 13 32.455 0.025 . . . . . A 61 PRO CB . 25717 1 726 . 1 1 61 61 PRO CG C 13 26.718 0.020 . . . . . A 61 PRO CG . 25717 1 727 . 1 1 61 61 PRO CD C 13 51.061 0.021 . . . . . A 61 PRO CD . 25717 1 728 . 1 1 62 62 SER HA H 1 4.050 0.000 . . . . . A 62 SER HA . 25717 1 729 . 1 1 62 62 SER HB2 H 1 3.949 0.000 . . . . . A 62 SER HB2 . 25717 1 730 . 1 1 62 62 SER HB3 H 1 3.949 0.000 . . . . . A 62 SER HB3 . 25717 1 731 . 1 1 62 62 SER CA C 13 61.431 0.000 . . . . . A 62 SER CA . 25717 1 732 . 1 1 62 62 SER CB C 13 62.568 0.004 . . . . . A 62 SER CB . 25717 1 733 . 1 1 63 63 THR H H 1 7.299 0.010 . . . . . A 63 THR H . 25717 1 734 . 1 1 63 63 THR HA H 1 4.080 0.003 . . . . . A 63 THR HA . 25717 1 735 . 1 1 63 63 THR HB H 1 4.387 0.003 . . . . . A 63 THR HB . 25717 1 736 . 1 1 63 63 THR HG21 H 1 1.262 0.004 . . . . . A 63 THR HG21 . 25717 1 737 . 1 1 63 63 THR HG22 H 1 1.262 0.004 . . . . . A 63 THR HG22 . 25717 1 738 . 1 1 63 63 THR HG23 H 1 1.262 0.004 . . . . . A 63 THR HG23 . 25717 1 739 . 1 1 63 63 THR CA C 13 62.886 0.011 . . . . . A 63 THR CA . 25717 1 740 . 1 1 63 63 THR CB C 13 69.356 0.054 . . . . . A 63 THR CB . 25717 1 741 . 1 1 63 63 THR CG2 C 13 21.812 0.059 . . . . . A 63 THR CG2 . 25717 1 742 . 1 1 63 63 THR N N 15 109.974 0.004 . . . . . A 63 THR N . 25717 1 743 . 1 1 64 64 HIS H H 1 8.133 0.008 . . . . . A 64 HIS H . 25717 1 744 . 1 1 64 64 HIS HA H 1 4.485 0.012 . . . . . A 64 HIS HA . 25717 1 745 . 1 1 64 64 HIS HB2 H 1 2.857 0.001 . . . . . A 64 HIS HB2 . 25717 1 746 . 1 1 64 64 HIS HB3 H 1 2.745 0.055 . . . . . A 64 HIS HB3 . 25717 1 747 . 1 1 64 64 HIS HD2 H 1 6.026 0.005 . . . . . A 64 HIS HD2 . 25717 1 748 . 1 1 64 64 HIS CA C 13 56.238 0.000 . . . . . A 64 HIS CA . 25717 1 749 . 1 1 64 64 HIS CB C 13 29.810 0.028 . . . . . A 64 HIS CB . 25717 1 750 . 1 1 64 64 HIS CD2 C 13 117.397 0.003 . . . . . A 64 HIS CD2 . 25717 1 751 . 1 1 64 64 HIS N N 15 121.991 0.008 . . . . . A 64 HIS N . 25717 1 752 . 1 1 65 65 ILE H H 1 7.200 0.011 . . . . . A 65 ILE H . 25717 1 753 . 1 1 65 65 ILE HA H 1 4.166 0.001 . . . . . A 65 ILE HA . 25717 1 754 . 1 1 65 65 ILE HB H 1 1.875 0.006 . . . . . A 65 ILE HB . 25717 1 755 . 1 1 65 65 ILE HG12 H 1 1.519 0.005 . . . . . A 65 ILE HG12 . 25717 1 756 . 1 1 65 65 ILE HG13 H 1 0.897 0.006 . . . . . A 65 ILE HG13 . 25717 1 757 . 1 1 65 65 ILE HG21 H 1 0.629 0.008 . . . . . A 65 ILE HG21 . 25717 1 758 . 1 1 65 65 ILE HG22 H 1 0.629 0.008 . . . . . A 65 ILE HG22 . 25717 1 759 . 1 1 65 65 ILE HG23 H 1 0.629 0.008 . . . . . A 65 ILE HG23 . 25717 1 760 . 1 1 65 65 ILE HD11 H 1 0.696 0.005 . . . . . A 65 ILE HD11 . 25717 1 761 . 1 1 65 65 ILE HD12 H 1 0.696 0.005 . . . . . A 65 ILE HD12 . 25717 1 762 . 1 1 65 65 ILE HD13 H 1 0.696 0.005 . . . . . A 65 ILE HD13 . 25717 1 763 . 1 1 65 65 ILE CA C 13 60.571 0.062 . . . . . A 65 ILE CA . 25717 1 764 . 1 1 65 65 ILE CB C 13 35.627 0.021 . . . . . A 65 ILE CB . 25717 1 765 . 1 1 65 65 ILE CG1 C 13 26.614 0.043 . . . . . A 65 ILE CG1 . 25717 1 766 . 1 1 65 65 ILE CG2 C 13 17.954 0.000 . . . . . A 65 ILE CG2 . 25717 1 767 . 1 1 65 65 ILE CD1 C 13 13.261 0.005 . . . . . A 65 ILE CD1 . 25717 1 768 . 1 1 65 65 ILE N N 15 118.210 0.038 . . . . . A 65 ILE N . 25717 1 769 . 1 1 66 66 THR H H 1 7.873 0.002 . . . . . A 66 THR H . 25717 1 770 . 1 1 66 66 THR HA H 1 4.587 0.013 . . . . . A 66 THR HA . 25717 1 771 . 1 1 66 66 THR HB H 1 4.406 0.001 . . . . . A 66 THR HB . 25717 1 772 . 1 1 66 66 THR HG21 H 1 1.198 0.004 . . . . . A 66 THR HG21 . 25717 1 773 . 1 1 66 66 THR HG22 H 1 1.198 0.004 . . . . . A 66 THR HG22 . 25717 1 774 . 1 1 66 66 THR HG23 H 1 1.198 0.004 . . . . . A 66 THR HG23 . 25717 1 775 . 1 1 66 66 THR CA C 13 59.881 0.027 . . . . . A 66 THR CA . 25717 1 776 . 1 1 66 66 THR CB C 13 70.649 0.014 . . . . . A 66 THR CB . 25717 1 777 . 1 1 66 66 THR CG2 C 13 21.230 0.005 . . . . . A 66 THR CG2 . 25717 1 778 . 1 1 66 66 THR N N 15 114.063 0.005 . . . . . A 66 THR N . 25717 1 779 . 1 1 67 67 GLY H H 1 8.698 0.012 . . . . . A 67 GLY H . 25717 1 780 . 1 1 67 67 GLY HA2 H 1 3.886 0.004 . . . . . A 67 GLY HA2 . 25717 1 781 . 1 1 67 67 GLY HA3 H 1 3.628 0.004 . . . . . A 67 GLY HA3 . 25717 1 782 . 1 1 67 67 GLY CA C 13 47.200 0.013 . . . . . A 67 GLY CA . 25717 1 783 . 1 1 67 67 GLY N N 15 109.409 0.001 . . . . . A 67 GLY N . 25717 1 784 . 1 1 68 68 LYS H H 1 7.962 0.002 . . . . . A 68 LYS H . 25717 1 785 . 1 1 68 68 LYS HA H 1 3.848 0.005 . . . . . A 68 LYS HA . 25717 1 786 . 1 1 68 68 LYS HB2 H 1 1.524 0.004 . . . . . A 68 LYS HB2 . 25717 1 787 . 1 1 68 68 LYS HB3 H 1 1.181 0.006 . . . . . A 68 LYS HB3 . 25717 1 788 . 1 1 68 68 LYS HG2 H 1 0.785 0.002 . . . . . A 68 LYS HG2 . 25717 1 789 . 1 1 68 68 LYS HG3 H 1 0.582 0.001 . . . . . A 68 LYS HG3 . 25717 1 790 . 1 1 68 68 LYS HD2 H 1 1.340 0.001 . . . . . A 68 LYS HD2 . 25717 1 791 . 1 1 68 68 LYS HD3 H 1 1.271 0.001 . . . . . A 68 LYS HD3 . 25717 1 792 . 1 1 68 68 LYS HE2 H 1 2.682 0.006 . . . . . A 68 LYS HE2 . 25717 1 793 . 1 1 68 68 LYS HE3 H 1 2.682 0.006 . . . . . A 68 LYS HE3 . 25717 1 794 . 1 1 68 68 LYS CA C 13 58.537 0.058 . . . . . A 68 LYS CA . 25717 1 795 . 1 1 68 68 LYS CB C 13 32.307 0.011 . . . . . A 68 LYS CB . 25717 1 796 . 1 1 68 68 LYS CG C 13 24.045 0.027 . . . . . A 68 LYS CG . 25717 1 797 . 1 1 68 68 LYS CD C 13 29.190 0.015 . . . . . A 68 LYS CD . 25717 1 798 . 1 1 68 68 LYS CE C 13 41.855 0.000 . . . . . A 68 LYS CE . 25717 1 799 . 1 1 68 68 LYS N N 15 118.675 0.005 . . . . . A 68 LYS N . 25717 1 800 . 1 1 69 69 TYR H H 1 6.844 0.008 . . . . . A 69 TYR H . 25717 1 801 . 1 1 69 69 TYR HA H 1 4.212 0.005 . . . . . A 69 TYR HA . 25717 1 802 . 1 1 69 69 TYR HB2 H 1 3.210 0.009 . . . . . A 69 TYR HB2 . 25717 1 803 . 1 1 69 69 TYR HB3 H 1 2.982 0.005 . . . . . A 69 TYR HB3 . 25717 1 804 . 1 1 69 69 TYR HD1 H 1 7.331 0.005 . . . . . A 69 TYR HD1 . 25717 1 805 . 1 1 69 69 TYR HD2 H 1 7.331 0.005 . . . . . A 69 TYR HD2 . 25717 1 806 . 1 1 69 69 TYR HE1 H 1 6.577 0.007 . . . . . A 69 TYR HE1 . 25717 1 807 . 1 1 69 69 TYR HE2 H 1 6.577 0.007 . . . . . A 69 TYR HE2 . 25717 1 808 . 1 1 69 69 TYR CA C 13 59.126 0.006 . . . . . A 69 TYR CA . 25717 1 809 . 1 1 69 69 TYR CB C 13 38.559 0.023 . . . . . A 69 TYR CB . 25717 1 810 . 1 1 69 69 TYR CD2 C 13 133.607 0.008 . . . . . A 69 TYR CD2 . 25717 1 811 . 1 1 69 69 TYR CE2 C 13 117.584 0.000 . . . . . A 69 TYR CE2 . 25717 1 812 . 1 1 69 69 TYR N N 15 115.372 0.005 . . . . . A 69 TYR N . 25717 1 813 . 1 1 70 70 PHE H H 1 7.369 0.001 . . . . . A 70 PHE H . 25717 1 814 . 1 1 70 70 PHE HA H 1 4.624 0.007 . . . . . A 70 PHE HA . 25717 1 815 . 1 1 70 70 PHE HB2 H 1 3.423 0.007 . . . . . A 70 PHE HB2 . 25717 1 816 . 1 1 70 70 PHE HB3 H 1 2.517 0.003 . . . . . A 70 PHE HB3 . 25717 1 817 . 1 1 70 70 PHE HD1 H 1 7.314 0.005 . . . . . A 70 PHE HD1 . 25717 1 818 . 1 1 70 70 PHE HD2 H 1 7.314 0.005 . . . . . A 70 PHE HD2 . 25717 1 819 . 1 1 70 70 PHE HE1 H 1 7.210 0.003 . . . . . A 70 PHE HE1 . 25717 1 820 . 1 1 70 70 PHE HE2 H 1 7.210 0.003 . . . . . A 70 PHE HE2 . 25717 1 821 . 1 1 70 70 PHE HZ H 1 7.001 0.000 . . . . . A 70 PHE HZ . 25717 1 822 . 1 1 70 70 PHE CA C 13 56.990 0.029 . . . . . A 70 PHE CA . 25717 1 823 . 1 1 70 70 PHE CB C 13 40.268 0.016 . . . . . A 70 PHE CB . 25717 1 824 . 1 1 70 70 PHE CD2 C 13 131.911 0.037 . . . . . A 70 PHE CD2 . 25717 1 825 . 1 1 70 70 PHE CE2 C 13 130.711 0.025 . . . . . A 70 PHE CE2 . 25717 1 826 . 1 1 70 70 PHE CZ C 13 128.336 0.038 . . . . . A 70 PHE CZ . 25717 1 827 . 1 1 70 70 PHE N N 15 112.395 0.007 . . . . . A 70 PHE N . 25717 1 828 . 1 1 71 71 LYS H H 1 6.933 0.003 . . . . . A 71 LYS H . 25717 1 829 . 1 1 71 71 LYS HA H 1 3.873 0.005 . . . . . A 71 LYS HA . 25717 1 830 . 1 1 71 71 LYS HB2 H 1 1.984 0.007 . . . . . A 71 LYS HB2 . 25717 1 831 . 1 1 71 71 LYS HB3 H 1 1.725 0.002 . . . . . A 71 LYS HB3 . 25717 1 832 . 1 1 71 71 LYS HG2 H 1 1.333 0.002 . . . . . A 71 LYS HG2 . 25717 1 833 . 1 1 71 71 LYS HG3 H 1 1.294 0.004 . . . . . A 71 LYS HG3 . 25717 1 834 . 1 1 71 71 LYS HD2 H 1 1.631 0.001 . . . . . A 71 LYS HD2 . 25717 1 835 . 1 1 71 71 LYS HD3 H 1 1.584 0.000 . . . . . A 71 LYS HD3 . 25717 1 836 . 1 1 71 71 LYS HE2 H 1 2.954 0.003 . . . . . A 71 LYS HE2 . 25717 1 837 . 1 1 71 71 LYS HE3 H 1 2.954 0.003 . . . . . A 71 LYS HE3 . 25717 1 838 . 1 1 71 71 LYS CA C 13 59.617 0.034 . . . . . A 71 LYS CA . 25717 1 839 . 1 1 71 71 LYS CB C 13 33.055 0.018 . . . . . A 71 LYS CB . 25717 1 840 . 1 1 71 71 LYS CG C 13 23.709 0.011 . . . . . A 71 LYS CG . 25717 1 841 . 1 1 71 71 LYS CD C 13 29.434 0.021 . . . . . A 71 LYS CD . 25717 1 842 . 1 1 71 71 LYS CE C 13 41.951 0.028 . . . . . A 71 LYS CE . 25717 1 843 . 1 1 71 71 LYS N N 15 113.617 0.013 . . . . . A 71 LYS N . 25717 1 844 . 1 1 72 72 ASP H H 1 7.360 0.005 . . . . . A 72 ASP H . 25717 1 845 . 1 1 72 72 ASP HA H 1 4.439 0.007 . . . . . A 72 ASP HA . 25717 1 846 . 1 1 72 72 ASP HB2 H 1 3.139 0.002 . . . . . A 72 ASP HB2 . 25717 1 847 . 1 1 72 72 ASP HB3 H 1 2.998 0.003 . . . . . A 72 ASP HB3 . 25717 1 848 . 1 1 72 72 ASP CA C 13 52.451 0.061 . . . . . A 72 ASP CA . 25717 1 849 . 1 1 72 72 ASP CB C 13 42.251 0.044 . . . . . A 72 ASP CB . 25717 1 850 . 1 1 72 72 ASP N N 15 110.487 0.000 . . . . . A 72 ASP N . 25717 1 851 . 1 1 73 73 LEU H H 1 9.970 0.004 . . . . . A 73 LEU H . 25717 1 852 . 1 1 73 73 LEU HA H 1 3.912 0.003 . . . . . A 73 LEU HA . 25717 1 853 . 1 1 73 73 LEU HB2 H 1 1.771 0.001 . . . . . A 73 LEU HB2 . 25717 1 854 . 1 1 73 73 LEU HB3 H 1 1.533 0.004 . . . . . A 73 LEU HB3 . 25717 1 855 . 1 1 73 73 LEU HG H 1 1.776 0.000 . . . . . A 73 LEU HG . 25717 1 856 . 1 1 73 73 LEU HD11 H 1 0.858 0.002 . . . . . A 73 LEU HD11 . 25717 1 857 . 1 1 73 73 LEU HD12 H 1 0.858 0.002 . . . . . A 73 LEU HD12 . 25717 1 858 . 1 1 73 73 LEU HD13 H 1 0.858 0.002 . . . . . A 73 LEU HD13 . 25717 1 859 . 1 1 73 73 LEU HD21 H 1 0.858 0.002 . . . . . A 73 LEU HD21 . 25717 1 860 . 1 1 73 73 LEU HD22 H 1 0.858 0.002 . . . . . A 73 LEU HD22 . 25717 1 861 . 1 1 73 73 LEU HD23 H 1 0.858 0.002 . . . . . A 73 LEU HD23 . 25717 1 862 . 1 1 73 73 LEU CA C 13 58.090 0.009 . . . . . A 73 LEU CA . 25717 1 863 . 1 1 73 73 LEU CB C 13 42.519 0.033 . . . . . A 73 LEU CB . 25717 1 864 . 1 1 73 73 LEU CG C 13 27.151 0.001 . . . . . A 73 LEU CG . 25717 1 865 . 1 1 73 73 LEU CD1 C 13 24.764 0.016 . . . . . A 73 LEU CD1 . 25717 1 866 . 1 1 73 73 LEU N N 15 120.275 0.003 . . . . . A 73 LEU N . 25717 1 867 . 1 1 74 74 ASN H H 1 7.879 0.005 . . . . . A 74 ASN H . 25717 1 868 . 1 1 74 74 ASN HA H 1 4.402 0.004 . . . . . A 74 ASN HA . 25717 1 869 . 1 1 74 74 ASN HB2 H 1 2.837 0.005 . . . . . A 74 ASN HB2 . 25717 1 870 . 1 1 74 74 ASN HB3 H 1 2.641 0.003 . . . . . A 74 ASN HB3 . 25717 1 871 . 1 1 74 74 ASN HD21 H 1 6.899 0.008 . . . . . A 74 ASN HD21 . 25717 1 872 . 1 1 74 74 ASN HD22 H 1 7.713 0.002 . . . . . A 74 ASN HD22 . 25717 1 873 . 1 1 74 74 ASN CA C 13 56.228 0.069 . . . . . A 74 ASN CA . 25717 1 874 . 1 1 74 74 ASN CB C 13 37.531 0.023 . . . . . A 74 ASN CB . 25717 1 875 . 1 1 74 74 ASN N N 15 119.475 0.011 . . . . . A 74 ASN N . 25717 1 876 . 1 1 74 74 ASN ND2 N 15 111.378 0.008 . . . . . A 74 ASN ND2 . 25717 1 877 . 1 1 75 75 ALA H H 1 8.940 0.002 . . . . . A 75 ALA H . 25717 1 878 . 1 1 75 75 ALA HA H 1 4.096 0.002 . . . . . A 75 ALA HA . 25717 1 879 . 1 1 75 75 ALA HB1 H 1 1.444 0.002 . . . . . A 75 ALA HB1 . 25717 1 880 . 1 1 75 75 ALA HB2 H 1 1.444 0.002 . . . . . A 75 ALA HB2 . 25717 1 881 . 1 1 75 75 ALA HB3 H 1 1.444 0.002 . . . . . A 75 ALA HB3 . 25717 1 882 . 1 1 75 75 ALA CA C 13 55.365 0.025 . . . . . A 75 ALA CA . 25717 1 883 . 1 1 75 75 ALA CB C 13 18.549 0.001 . . . . . A 75 ALA CB . 25717 1 884 . 1 1 75 75 ALA N N 15 125.108 0.006 . . . . . A 75 ALA N . 25717 1 885 . 1 1 76 76 ILE H H 1 8.373 0.001 . . . . . A 76 ILE H . 25717 1 886 . 1 1 76 76 ILE HA H 1 3.605 0.006 . . . . . A 76 ILE HA . 25717 1 887 . 1 1 76 76 ILE HB H 1 1.634 0.003 . . . . . A 76 ILE HB . 25717 1 888 . 1 1 76 76 ILE HG12 H 1 1.861 0.003 . . . . . A 76 ILE HG12 . 25717 1 889 . 1 1 76 76 ILE HG13 H 1 0.719 0.000 . . . . . A 76 ILE HG13 . 25717 1 890 . 1 1 76 76 ILE HG21 H 1 0.773 0.002 . . . . . A 76 ILE HG21 . 25717 1 891 . 1 1 76 76 ILE HG22 H 1 0.773 0.002 . . . . . A 76 ILE HG22 . 25717 1 892 . 1 1 76 76 ILE HG23 H 1 0.773 0.002 . . . . . A 76 ILE HG23 . 25717 1 893 . 1 1 76 76 ILE HD11 H 1 0.665 0.001 . . . . . A 76 ILE HD11 . 25717 1 894 . 1 1 76 76 ILE HD12 H 1 0.665 0.001 . . . . . A 76 ILE HD12 . 25717 1 895 . 1 1 76 76 ILE HD13 H 1 0.665 0.001 . . . . . A 76 ILE HD13 . 25717 1 896 . 1 1 76 76 ILE CA C 13 65.196 0.019 . . . . . A 76 ILE CA . 25717 1 897 . 1 1 76 76 ILE CB C 13 38.953 0.064 . . . . . A 76 ILE CB . 25717 1 898 . 1 1 76 76 ILE CG1 C 13 29.455 0.022 . . . . . A 76 ILE CG1 . 25717 1 899 . 1 1 76 76 ILE CG2 C 13 17.584 0.006 . . . . . A 76 ILE CG2 . 25717 1 900 . 1 1 76 76 ILE CD1 C 13 14.547 0.015 . . . . . A 76 ILE CD1 . 25717 1 901 . 1 1 76 76 ILE N N 15 119.521 0.004 . . . . . A 76 ILE N . 25717 1 902 . 1 1 77 77 SER H H 1 8.229 0.000 . . . . . A 77 SER H . 25717 1 903 . 1 1 77 77 SER HA H 1 3.876 0.001 . . . . . A 77 SER HA . 25717 1 904 . 1 1 77 77 SER HB2 H 1 3.924 0.002 . . . . . A 77 SER HB2 . 25717 1 905 . 1 1 77 77 SER HB3 H 1 3.879 0.003 . . . . . A 77 SER HB3 . 25717 1 906 . 1 1 77 77 SER CA C 13 62.645 0.019 . . . . . A 77 SER CA . 25717 1 907 . 1 1 77 77 SER CB C 13 62.871 0.041 . . . . . A 77 SER CB . 25717 1 908 . 1 1 77 77 SER N N 15 114.069 0.003 . . . . . A 77 SER N . 25717 1 909 . 1 1 78 78 ARG H H 1 8.066 0.001 . . . . . A 78 ARG H . 25717 1 910 . 1 1 78 78 ARG HA H 1 4.127 0.006 . . . . . A 78 ARG HA . 25717 1 911 . 1 1 78 78 ARG HB2 H 1 1.972 0.004 . . . . . A 78 ARG HB2 . 25717 1 912 . 1 1 78 78 ARG HB3 H 1 1.972 0.004 . . . . . A 78 ARG HB3 . 25717 1 913 . 1 1 78 78 ARG HG2 H 1 1.785 0.000 . . . . . A 78 ARG HG2 . 25717 1 914 . 1 1 78 78 ARG HG3 H 1 1.671 0.003 . . . . . A 78 ARG HG3 . 25717 1 915 . 1 1 78 78 ARG HD2 H 1 3.209 0.007 . . . . . A 78 ARG HD2 . 25717 1 916 . 1 1 78 78 ARG HD3 H 1 3.209 0.007 . . . . . A 78 ARG HD3 . 25717 1 917 . 1 1 78 78 ARG CA C 13 59.317 0.018 . . . . . A 78 ARG CA . 25717 1 918 . 1 1 78 78 ARG CB C 13 29.779 0.000 . . . . . A 78 ARG CB . 25717 1 919 . 1 1 78 78 ARG CG C 13 27.215 0.055 . . . . . A 78 ARG CG . 25717 1 920 . 1 1 78 78 ARG CD C 13 43.278 0.000 . . . . . A 78 ARG CD . 25717 1 921 . 1 1 78 78 ARG N N 15 121.691 0.002 . . . . . A 78 ARG N . 25717 1 922 . 1 1 79 79 THR H H 1 8.358 0.003 . . . . . A 79 THR H . 25717 1 923 . 1 1 79 79 THR HA H 1 4.522 0.007 . . . . . A 79 THR HA . 25717 1 924 . 1 1 79 79 THR HB H 1 3.912 0.003 . . . . . A 79 THR HB . 25717 1 925 . 1 1 79 79 THR HG21 H 1 1.068 0.006 . . . . . A 79 THR HG21 . 25717 1 926 . 1 1 79 79 THR HG22 H 1 1.068 0.006 . . . . . A 79 THR HG22 . 25717 1 927 . 1 1 79 79 THR HG23 H 1 1.068 0.006 . . . . . A 79 THR HG23 . 25717 1 928 . 1 1 79 79 THR CA C 13 68.228 0.061 . . . . . A 79 THR CA . 25717 1 929 . 1 1 79 79 THR CB C 13 67.245 0.010 . . . . . A 79 THR CB . 25717 1 930 . 1 1 79 79 THR CG2 C 13 21.045 0.009 . . . . . A 79 THR CG2 . 25717 1 931 . 1 1 79 79 THR N N 15 119.001 0.023 . . . . . A 79 THR N . 25717 1 932 . 1 1 80 80 VAL H H 1 8.242 0.001 . . . . . A 80 VAL H . 25717 1 933 . 1 1 80 80 VAL HA H 1 3.339 0.004 . . . . . A 80 VAL HA . 25717 1 934 . 1 1 80 80 VAL HB H 1 2.160 0.003 . . . . . A 80 VAL HB . 25717 1 935 . 1 1 80 80 VAL HG11 H 1 0.984 0.001 . . . . . A 80 VAL HG11 . 25717 1 936 . 1 1 80 80 VAL HG12 H 1 0.984 0.001 . . . . . A 80 VAL HG12 . 25717 1 937 . 1 1 80 80 VAL HG13 H 1 0.984 0.001 . . . . . A 80 VAL HG13 . 25717 1 938 . 1 1 80 80 VAL HG21 H 1 0.873 0.000 . . . . . A 80 VAL HG21 . 25717 1 939 . 1 1 80 80 VAL HG22 H 1 0.873 0.000 . . . . . A 80 VAL HG22 . 25717 1 940 . 1 1 80 80 VAL HG23 H 1 0.873 0.000 . . . . . A 80 VAL HG23 . 25717 1 941 . 1 1 80 80 VAL CA C 13 67.555 0.013 . . . . . A 80 VAL CA . 25717 1 942 . 1 1 80 80 VAL CB C 13 31.461 0.000 . . . . . A 80 VAL CB . 25717 1 943 . 1 1 80 80 VAL CG1 C 13 23.798 0.013 . . . . . A 80 VAL CG1 . 25717 1 944 . 1 1 80 80 VAL CG2 C 13 21.511 0.007 . . . . . A 80 VAL CG2 . 25717 1 945 . 1 1 80 80 VAL N N 15 120.664 0.003 . . . . . A 80 VAL N . 25717 1 946 . 1 1 81 81 GLU H H 1 8.299 0.004 . . . . . A 81 GLU H . 25717 1 947 . 1 1 81 81 GLU HA H 1 3.942 0.006 . . . . . A 81 GLU HA . 25717 1 948 . 1 1 81 81 GLU HB2 H 1 2.178 0.001 . . . . . A 81 GLU HB2 . 25717 1 949 . 1 1 81 81 GLU HB3 H 1 2.097 0.003 . . . . . A 81 GLU HB3 . 25717 1 950 . 1 1 81 81 GLU HG2 H 1 2.430 0.001 . . . . . A 81 GLU HG2 . 25717 1 951 . 1 1 81 81 GLU HG3 H 1 2.248 0.002 . . . . . A 81 GLU HG3 . 25717 1 952 . 1 1 81 81 GLU CA C 13 59.657 0.000 . . . . . A 81 GLU CA . 25717 1 953 . 1 1 81 81 GLU CB C 13 29.806 0.001 . . . . . A 81 GLU CB . 25717 1 954 . 1 1 81 81 GLU CG C 13 36.653 0.005 . . . . . A 81 GLU CG . 25717 1 955 . 1 1 81 81 GLU N N 15 118.095 0.001 . . . . . A 81 GLU N . 25717 1 956 . 1 1 82 82 GLN H H 1 8.436 0.007 . . . . . A 82 GLN H . 25717 1 957 . 1 1 82 82 GLN HA H 1 4.113 0.002 . . . . . A 82 GLN HA . 25717 1 958 . 1 1 82 82 GLN HB2 H 1 2.286 0.002 . . . . . A 82 GLN HB2 . 25717 1 959 . 1 1 82 82 GLN HB3 H 1 2.167 0.001 . . . . . A 82 GLN HB3 . 25717 1 960 . 1 1 82 82 GLN HG2 H 1 2.542 0.002 . . . . . A 82 GLN HG2 . 25717 1 961 . 1 1 82 82 GLN HG3 H 1 2.383 0.002 . . . . . A 82 GLN HG3 . 25717 1 962 . 1 1 82 82 GLN HE21 H 1 6.815 0.001 . . . . . A 82 GLN HE21 . 25717 1 963 . 1 1 82 82 GLN HE22 H 1 7.703 0.001 . . . . . A 82 GLN HE22 . 25717 1 964 . 1 1 82 82 GLN CA C 13 58.915 0.000 . . . . . A 82 GLN CA . 25717 1 965 . 1 1 82 82 GLN CB C 13 28.118 0.023 . . . . . A 82 GLN CB . 25717 1 966 . 1 1 82 82 GLN CG C 13 33.762 0.023 . . . . . A 82 GLN CG . 25717 1 967 . 1 1 82 82 GLN N N 15 119.961 0.000 . . . . . A 82 GLN N . 25717 1 968 . 1 1 82 82 GLN NE2 N 15 111.873 0.004 . . . . . A 82 GLN NE2 . 25717 1 969 . 1 1 83 83 LEU H H 1 8.135 0.002 . . . . . A 83 LEU H . 25717 1 970 . 1 1 83 83 LEU HA H 1 4.073 0.005 . . . . . A 83 LEU HA . 25717 1 971 . 1 1 83 83 LEU HB2 H 1 1.780 0.002 . . . . . A 83 LEU HB2 . 25717 1 972 . 1 1 83 83 LEU HB3 H 1 1.318 0.006 . . . . . A 83 LEU HB3 . 25717 1 973 . 1 1 83 83 LEU HG H 1 1.775 0.000 . . . . . A 83 LEU HG . 25717 1 974 . 1 1 83 83 LEU HD11 H 1 0.620 0.001 . . . . . A 83 LEU HD11 . 25717 1 975 . 1 1 83 83 LEU HD12 H 1 0.620 0.001 . . . . . A 83 LEU HD12 . 25717 1 976 . 1 1 83 83 LEU HD13 H 1 0.620 0.001 . . . . . A 83 LEU HD13 . 25717 1 977 . 1 1 83 83 LEU HD21 H 1 0.612 0.001 . . . . . A 83 LEU HD21 . 25717 1 978 . 1 1 83 83 LEU HD22 H 1 0.612 0.001 . . . . . A 83 LEU HD22 . 25717 1 979 . 1 1 83 83 LEU HD23 H 1 0.612 0.001 . . . . . A 83 LEU HD23 . 25717 1 980 . 1 1 83 83 LEU CA C 13 57.370 0.012 . . . . . A 83 LEU CA . 25717 1 981 . 1 1 83 83 LEU CB C 13 41.645 0.032 . . . . . A 83 LEU CB . 25717 1 982 . 1 1 83 83 LEU CG C 13 27.355 0.000 . . . . . A 83 LEU CG . 25717 1 983 . 1 1 83 83 LEU CD1 C 13 27.350 0.010 . . . . . A 83 LEU CD1 . 25717 1 984 . 1 1 83 83 LEU CD2 C 13 22.106 0.022 . . . . . A 83 LEU CD2 . 25717 1 985 . 1 1 83 83 LEU N N 15 119.917 0.002 . . . . . A 83 LEU N . 25717 1 986 . 1 1 84 84 LYS H H 1 8.375 0.003 . . . . . A 84 LYS H . 25717 1 987 . 1 1 84 84 LYS HA H 1 3.950 0.004 . . . . . A 84 LYS HA . 25717 1 988 . 1 1 84 84 LYS HB2 H 1 1.907 0.001 . . . . . A 84 LYS HB2 . 25717 1 989 . 1 1 84 84 LYS HB3 H 1 1.830 0.001 . . . . . A 84 LYS HB3 . 25717 1 990 . 1 1 84 84 LYS HG2 H 1 1.545 0.002 . . . . . A 84 LYS HG2 . 25717 1 991 . 1 1 84 84 LYS HG3 H 1 1.390 0.001 . . . . . A 84 LYS HG3 . 25717 1 992 . 1 1 84 84 LYS HD2 H 1 1.596 0.004 . . . . . A 84 LYS HD2 . 25717 1 993 . 1 1 84 84 LYS HD3 H 1 1.596 0.004 . . . . . A 84 LYS HD3 . 25717 1 994 . 1 1 84 84 LYS HE2 H 1 2.915 0.003 . . . . . A 84 LYS HE2 . 25717 1 995 . 1 1 84 84 LYS HE3 H 1 2.915 0.003 . . . . . A 84 LYS HE3 . 25717 1 996 . 1 1 84 84 LYS CA C 13 59.323 0.000 . . . . . A 84 LYS CA . 25717 1 997 . 1 1 84 84 LYS CB C 13 32.272 0.017 . . . . . A 84 LYS CB . 25717 1 998 . 1 1 84 84 LYS CG C 13 25.033 0.013 . . . . . A 84 LYS CG . 25717 1 999 . 1 1 84 84 LYS CD C 13 29.323 0.017 . . . . . A 84 LYS CD . 25717 1 1000 . 1 1 84 84 LYS CE C 13 41.651 0.007 . . . . . A 84 LYS CE . 25717 1 1001 . 1 1 84 84 LYS N N 15 121.078 0.007 . . . . . A 84 LYS N . 25717 1 1002 . 1 1 85 85 ALA H H 1 7.838 0.003 . . . . . A 85 ALA H . 25717 1 1003 . 1 1 85 85 ALA HA H 1 4.191 0.000 . . . . . A 85 ALA HA . 25717 1 1004 . 1 1 85 85 ALA HB1 H 1 1.518 0.004 . . . . . A 85 ALA HB1 . 25717 1 1005 . 1 1 85 85 ALA HB2 H 1 1.518 0.004 . . . . . A 85 ALA HB2 . 25717 1 1006 . 1 1 85 85 ALA HB3 H 1 1.518 0.004 . . . . . A 85 ALA HB3 . 25717 1 1007 . 1 1 85 85 ALA CA C 13 54.383 0.010 . . . . . A 85 ALA CA . 25717 1 1008 . 1 1 85 85 ALA CB C 13 18.148 0.010 . . . . . A 85 ALA CB . 25717 1 1009 . 1 1 85 85 ALA N N 15 122.166 0.000 . . . . . A 85 ALA N . 25717 1 1010 . 1 1 86 86 GLU H H 1 8.052 0.003 . . . . . A 86 GLU H . 25717 1 1011 . 1 1 86 86 GLU HA H 1 4.115 0.001 . . . . . A 86 GLU HA . 25717 1 1012 . 1 1 86 86 GLU HB2 H 1 2.096 0.004 . . . . . A 86 GLU HB2 . 25717 1 1013 . 1 1 86 86 GLU HB3 H 1 2.064 0.001 . . . . . A 86 GLU HB3 . 25717 1 1014 . 1 1 86 86 GLU HG2 H 1 2.477 0.001 . . . . . A 86 GLU HG2 . 25717 1 1015 . 1 1 86 86 GLU HG3 H 1 2.274 0.002 . . . . . A 86 GLU HG3 . 25717 1 1016 . 1 1 86 86 GLU CA C 13 58.507 0.000 . . . . . A 86 GLU CA . 25717 1 1017 . 1 1 86 86 GLU CB C 13 29.855 0.009 . . . . . A 86 GLU CB . 25717 1 1018 . 1 1 86 86 GLU CG C 13 36.534 0.037 . . . . . A 86 GLU CG . 25717 1 1019 . 1 1 86 86 GLU N N 15 117.844 0.002 . . . . . A 86 GLU N . 25717 1 1020 . 1 1 87 87 SER H H 1 7.907 0.001 . . . . . A 87 SER H . 25717 1 1021 . 1 1 87 87 SER HA H 1 4.359 0.005 . . . . . A 87 SER HA . 25717 1 1022 . 1 1 87 87 SER HB2 H 1 3.974 0.004 . . . . . A 87 SER HB2 . 25717 1 1023 . 1 1 87 87 SER HB3 H 1 3.974 0.004 . . . . . A 87 SER HB3 . 25717 1 1024 . 1 1 87 87 SER CA C 13 59.758 0.003 . . . . . A 87 SER CA . 25717 1 1025 . 1 1 87 87 SER CB C 13 63.477 0.001 . . . . . A 87 SER CB . 25717 1 1026 . 1 1 87 87 SER N N 15 114.813 0.001 . . . . . A 87 SER N . 25717 1 1027 . 1 1 88 88 ALA H H 1 7.816 0.013 . . . . . A 88 ALA H . 25717 1 1028 . 1 1 88 88 ALA HA H 1 4.282 0.001 . . . . . A 88 ALA HA . 25717 1 1029 . 1 1 88 88 ALA HB1 H 1 1.435 0.001 . . . . . A 88 ALA HB1 . 25717 1 1030 . 1 1 88 88 ALA HB2 H 1 1.435 0.001 . . . . . A 88 ALA HB2 . 25717 1 1031 . 1 1 88 88 ALA HB3 H 1 1.435 0.001 . . . . . A 88 ALA HB3 . 25717 1 1032 . 1 1 88 88 ALA CA C 13 53.054 0.022 . . . . . A 88 ALA CA . 25717 1 1033 . 1 1 88 88 ALA CB C 13 18.741 0.012 . . . . . A 88 ALA CB . 25717 1 1034 . 1 1 88 88 ALA N N 15 124.300 0.006 . . . . . A 88 ALA N . 25717 1 1035 . 1 1 89 89 LEU H H 1 7.762 0.007 . . . . . A 89 LEU H . 25717 1 1036 . 1 1 89 89 LEU HA H 1 4.219 0.008 . . . . . A 89 LEU HA . 25717 1 1037 . 1 1 89 89 LEU HB2 H 1 1.671 0.001 . . . . . A 89 LEU HB2 . 25717 1 1038 . 1 1 89 89 LEU HB3 H 1 1.521 0.003 . . . . . A 89 LEU HB3 . 25717 1 1039 . 1 1 89 89 LEU HG H 1 1.671 0.002 . . . . . A 89 LEU HG . 25717 1 1040 . 1 1 89 89 LEU HD11 H 1 0.899 0.000 . . . . . A 89 LEU HD11 . 25717 1 1041 . 1 1 89 89 LEU HD12 H 1 0.899 0.000 . . . . . A 89 LEU HD12 . 25717 1 1042 . 1 1 89 89 LEU HD13 H 1 0.899 0.000 . . . . . A 89 LEU HD13 . 25717 1 1043 . 1 1 89 89 LEU HD21 H 1 0.839 0.000 . . . . . A 89 LEU HD21 . 25717 1 1044 . 1 1 89 89 LEU HD22 H 1 0.839 0.000 . . . . . A 89 LEU HD22 . 25717 1 1045 . 1 1 89 89 LEU HD23 H 1 0.839 0.000 . . . . . A 89 LEU HD23 . 25717 1 1046 . 1 1 89 89 LEU CA C 13 55.647 0.025 . . . . . A 89 LEU CA . 25717 1 1047 . 1 1 89 89 LEU CB C 13 42.164 0.070 . . . . . A 89 LEU CB . 25717 1 1048 . 1 1 89 89 LEU CG C 13 26.782 0.020 . . . . . A 89 LEU CG . 25717 1 1049 . 1 1 89 89 LEU CD1 C 13 24.999 0.000 . . . . . A 89 LEU CD1 . 25717 1 1050 . 1 1 89 89 LEU CD2 C 13 23.221 0.031 . . . . . A 89 LEU CD2 . 25717 1 1051 . 1 1 89 89 LEU N N 15 119.440 0.002 . . . . . A 89 LEU N . 25717 1 1052 . 1 1 90 90 GLU H H 1 8.050 0.005 . . . . . A 90 GLU H . 25717 1 1053 . 1 1 90 90 GLU HA H 1 4.138 0.005 . . . . . A 90 GLU HA . 25717 1 1054 . 1 1 90 90 GLU HB2 H 1 1.904 0.004 . . . . . A 90 GLU HB2 . 25717 1 1055 . 1 1 90 90 GLU HB3 H 1 1.904 0.004 . . . . . A 90 GLU HB3 . 25717 1 1056 . 1 1 90 90 GLU HG2 H 1 2.214 0.001 . . . . . A 90 GLU HG2 . 25717 1 1057 . 1 1 90 90 GLU HG3 H 1 2.121 0.009 . . . . . A 90 GLU HG3 . 25717 1 1058 . 1 1 90 90 GLU CA C 13 56.921 0.052 . . . . . A 90 GLU CA . 25717 1 1059 . 1 1 90 90 GLU CB C 13 29.977 0.043 . . . . . A 90 GLU CB . 25717 1 1060 . 1 1 90 90 GLU CG C 13 36.077 0.046 . . . . . A 90 GLU CG . 25717 1 1061 . 1 1 90 90 GLU N N 15 120.006 0.002 . . . . . A 90 GLU N . 25717 1 1062 . 2 2 1 1 4EM C28 C 13 73.885 0.091 . . . . . A 101 4EM C28 . 25717 1 1063 . 2 2 1 1 4EM C37 C 13 38.461 0.062 . . . . . A 101 4EM C37 . 25717 1 1064 . 2 2 1 1 4EM H282 H 1 3.395 0.006 . . . . . A 101 4EM H282 . 25717 1 1065 . 2 2 1 1 4EM H283 H 1 3.664 0.009 . . . . . A 101 4EM H283 . 25717 1 1066 . 2 2 1 1 4EM H32 H 1 3.950 0.003 . . . . . A 101 4EM H32 . 25717 1 1067 . 2 2 1 1 4EM H36 H 1 8.013 0.002 . . . . . A 101 4EM H36 . 25717 1 1068 . 2 2 1 1 4EM H372 H 1 3.451 0.003 . . . . . A 101 4EM H372 . 25717 1 1069 . 2 2 1 1 4EM H373 H 1 3.479 0.001 . . . . . A 101 4EM H373 . 25717 1 1070 . 2 2 1 1 4EM H41 H 1 8.169 0.001 . . . . . A 101 4EM H41 . 25717 1 1071 . 2 2 1 1 4EM H44 H 1 8.063 0.004 . . . . . A 101 4EM H44 . 25717 1 1072 . 2 2 1 1 4EM H49 H 1 6.757 0.004 . . . . . A 101 4EM H49 . 25717 1 1073 . 2 2 1 1 4EM H50 H 1 6.928 0.006 . . . . . A 101 4EM H50 . 25717 1 1074 . 2 2 1 1 4EM H51 H 1 6.105 0.005 . . . . . A 101 4EM H51 . 25717 1 1075 . 2 2 1 1 4EM H301 H 1 0.779 0.004 . . . . . A 101 4EM Q30 . 25717 1 1076 . 2 2 1 1 4EM H302 H 1 0.779 0.004 . . . . . A 101 4EM Q30 . 25717 1 1077 . 2 2 1 1 4EM H303 H 1 0.779 0.004 . . . . . A 101 4EM Q30 . 25717 1 1078 . 2 2 1 1 4EM H311 H 1 0.820 0.006 . . . . . A 101 4EM Q31 . 25717 1 1079 . 2 2 1 1 4EM H312 H 1 0.820 0.006 . . . . . A 101 4EM Q31 . 25717 1 1080 . 2 2 1 1 4EM H313 H 1 0.820 0.006 . . . . . A 101 4EM Q31 . 25717 1 1081 . 2 2 1 1 4EM H381 H 1 2.465 0.005 . . . . . A 101 4EM Q38 . 25717 1 1082 . 2 2 1 1 4EM H382 H 1 2.465 0.005 . . . . . A 101 4EM Q38 . 25717 1 1083 . 2 2 1 1 4EM H383 H 1 2.465 0.005 . . . . . A 101 4EM Q38 . 25717 1 1084 . 2 2 1 1 4EM H421 H 1 3.368 0.004 . . . . . A 101 4EM Q42 . 25717 1 1085 . 2 2 1 1 4EM H422 H 1 3.368 0.004 . . . . . A 101 4EM Q42 . 25717 1 1086 . 2 2 1 1 4EM H423 H 1 3.368 0.004 . . . . . A 101 4EM Q42 . 25717 1 1087 . 2 2 1 1 4EM H431 H 1 3.443 0.004 . . . . . A 101 4EM Q43 . 25717 1 1088 . 2 2 1 1 4EM H432 H 1 3.443 0.004 . . . . . A 101 4EM Q43 . 25717 1 1089 . 2 2 1 1 4EM H433 H 1 3.443 0.004 . . . . . A 101 4EM Q43 . 25717 1 stop_ save_