data_27510 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27510 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for hFABP1 triple-mutant (K57A,E77A,K96A)in complex with GW7647 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-06 _Entry.Accession_date 2018-06-06 _Entry.Last_release_date 2018-06-06 _Entry.Original_release_date 2018-06-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Indu Chandrashekaran . R. . . 27510 2 Biswaranjan Mohanty . . . . 27510 3 Martin Scanlon . J. . . 27510 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Monash University' . 27510 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27510 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 27510 '15N chemical shifts' 122 27510 '1H chemical shifts' 122 27510 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 . . 2019-03-26 2018-06-06 update BMRB 'update entry citation' 27510 1 . . 2018-12-19 2018-06-06 original author 'original release' 27510 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27509 'hFABP1 K57A, E77A, K96A mutant' 27510 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27510 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA118.006848 _Citation.PubMed_ID 30598509 _Citation.Full_citation . _Citation.Title ; A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 294 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 3720 _Citation.Page_last 3734 _Citation.Year 2019 _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 Rahul Patil R. . . . 27510 1 2 Biswaranjan Mohanty B. . . . 27510 1 3 Bonan Liu B. . . . 27510 1 4 Indu Chandrashekaran I. R. . . 27510 1 5 Stephen Headey S. J. . . 27510 1 6 Martin Williams M. L. . . 27510 1 7 Craig Clements C. S. . . 27510 1 8 Olga Ilyichova O. . . . 27510 1 9 Bradley Doak B. C. . . 27510 1 10 Patrick Genissel P. . . . 27510 1 11 Richard Weaver R. J. . . 27510 1 12 Laurent Vuillard L. . . . 27510 1 13 Michelle Halls M. L. . . 27510 1 14 Christopher Porter . . . . 27510 1 15 Martin Scanlon M. J. . . 27510 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FABP1 27510 1 GW7647 27510 1 NMR 27510 1 PPAR 27510 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27510 _Assembly.ID 1 _Assembly.Name 'hFABP1 K57A, E77A, K96A mutant in complex with GW7647' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'The PubChem CID for GW7647 is 3392731; PPAR alpha agonist.' _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 'holo hFABP1 K567A, E77A, K96A mutant' 1 $Human_liver_fatty_acid_binding_protein_(hFABP1)_K57A_E77A_K96A_mutant A . yes native no no . . . 27510 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Nuclear translocation' 27510 1 'PPAR alpha activation' 27510 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Human_liver_fatty_acid_binding_protein_(hFABP1)_K57A_E77A_K96A_mutant _Entity.Sf_category entity _Entity.Sf_framecode Human_liver_fatty_acid_binding_protein_(hFABP1)_K57A_E77A_K96A_mutant _Entity.Entry_ID 27510 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Human_liver_fatty_acid_binding_protein_(hFABP1)_K57A_E77A_K96A_mutant _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMSFSGKYQLQSQENFEAF MKAIGLPEELIQKGKDIKGV SEIVQNGKHFKFTITAGSAV IQNEFTVGEECELETMTGAK VKTVVQLEGDNKLVTTFANI KSVTELNGDIITNTMTLGDI VFKRISKRI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1 and 2 represent a non-native affinity tag' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'K57A, E77A, K96A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14180.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Fatty acid binding and transport' 27510 1 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 GLY . 27510 1 2 0 SER . 27510 1 3 1 MET . 27510 1 4 2 SER . 27510 1 5 3 PHE . 27510 1 6 4 SER . 27510 1 7 5 GLY . 27510 1 8 6 LYS . 27510 1 9 7 TYR . 27510 1 10 8 GLN . 27510 1 11 9 LEU . 27510 1 12 10 GLN . 27510 1 13 11 SER . 27510 1 14 12 GLN . 27510 1 15 13 GLU . 27510 1 16 14 ASN . 27510 1 17 15 PHE . 27510 1 18 16 GLU . 27510 1 19 17 ALA . 27510 1 20 18 PHE . 27510 1 21 19 MET . 27510 1 22 20 LYS . 27510 1 23 21 ALA . 27510 1 24 22 ILE . 27510 1 25 23 GLY . 27510 1 26 24 LEU . 27510 1 27 25 PRO . 27510 1 28 26 GLU . 27510 1 29 27 GLU . 27510 1 30 28 LEU . 27510 1 31 29 ILE . 27510 1 32 30 GLN . 27510 1 33 31 LYS . 27510 1 34 32 GLY . 27510 1 35 33 LYS . 27510 1 36 34 ASP . 27510 1 37 35 ILE . 27510 1 38 36 LYS . 27510 1 39 37 GLY . 27510 1 40 38 VAL . 27510 1 41 39 SER . 27510 1 42 40 GLU . 27510 1 43 41 ILE . 27510 1 44 42 VAL . 27510 1 45 43 GLN . 27510 1 46 44 ASN . 27510 1 47 45 GLY . 27510 1 48 46 LYS . 27510 1 49 47 HIS . 27510 1 50 48 PHE . 27510 1 51 49 LYS . 27510 1 52 50 PHE . 27510 1 53 51 THR . 27510 1 54 52 ILE . 27510 1 55 53 THR . 27510 1 56 54 ALA . 27510 1 57 55 GLY . 27510 1 58 56 SER . 27510 1 59 57 ALA . 27510 1 60 58 VAL . 27510 1 61 59 ILE . 27510 1 62 60 GLN . 27510 1 63 61 ASN . 27510 1 64 62 GLU . 27510 1 65 63 PHE . 27510 1 66 64 THR . 27510 1 67 65 VAL . 27510 1 68 66 GLY . 27510 1 69 67 GLU . 27510 1 70 68 GLU . 27510 1 71 69 CYS . 27510 1 72 70 GLU . 27510 1 73 71 LEU . 27510 1 74 72 GLU . 27510 1 75 73 THR . 27510 1 76 74 MET . 27510 1 77 75 THR . 27510 1 78 76 GLY . 27510 1 79 77 ALA . 27510 1 80 78 LYS . 27510 1 81 79 VAL . 27510 1 82 80 LYS . 27510 1 83 81 THR . 27510 1 84 82 VAL . 27510 1 85 83 VAL . 27510 1 86 84 GLN . 27510 1 87 85 LEU . 27510 1 88 86 GLU . 27510 1 89 87 GLY . 27510 1 90 88 ASP . 27510 1 91 89 ASN . 27510 1 92 90 LYS . 27510 1 93 91 LEU . 27510 1 94 92 VAL . 27510 1 95 93 THR . 27510 1 96 94 THR . 27510 1 97 95 PHE . 27510 1 98 96 ALA . 27510 1 99 97 ASN . 27510 1 100 98 ILE . 27510 1 101 99 LYS . 27510 1 102 100 SER . 27510 1 103 101 VAL . 27510 1 104 102 THR . 27510 1 105 103 GLU . 27510 1 106 104 LEU . 27510 1 107 105 ASN . 27510 1 108 106 GLY . 27510 1 109 107 ASP . 27510 1 110 108 ILE . 27510 1 111 109 ILE . 27510 1 112 110 THR . 27510 1 113 111 ASN . 27510 1 114 112 THR . 27510 1 115 113 MET . 27510 1 116 114 THR . 27510 1 117 115 LEU . 27510 1 118 116 GLY . 27510 1 119 117 ASP . 27510 1 120 118 ILE . 27510 1 121 119 VAL . 27510 1 122 120 PHE . 27510 1 123 121 LYS . 27510 1 124 122 ARG . 27510 1 125 123 ILE . 27510 1 126 124 SER . 27510 1 127 125 LYS . 27510 1 128 126 ARG . 27510 1 129 127 ILE . 27510 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27510 1 . SER 2 2 27510 1 . MET 3 3 27510 1 . SER 4 4 27510 1 . PHE 5 5 27510 1 . SER 6 6 27510 1 . GLY 7 7 27510 1 . LYS 8 8 27510 1 . TYR 9 9 27510 1 . GLN 10 10 27510 1 . LEU 11 11 27510 1 . GLN 12 12 27510 1 . SER 13 13 27510 1 . GLN 14 14 27510 1 . GLU 15 15 27510 1 . ASN 16 16 27510 1 . PHE 17 17 27510 1 . GLU 18 18 27510 1 . ALA 19 19 27510 1 . PHE 20 20 27510 1 . MET 21 21 27510 1 . LYS 22 22 27510 1 . ALA 23 23 27510 1 . ILE 24 24 27510 1 . GLY 25 25 27510 1 . LEU 26 26 27510 1 . PRO 27 27 27510 1 . GLU 28 28 27510 1 . GLU 29 29 27510 1 . LEU 30 30 27510 1 . ILE 31 31 27510 1 . GLN 32 32 27510 1 . LYS 33 33 27510 1 . GLY 34 34 27510 1 . LYS 35 35 27510 1 . ASP 36 36 27510 1 . ILE 37 37 27510 1 . LYS 38 38 27510 1 . GLY 39 39 27510 1 . VAL 40 40 27510 1 . SER 41 41 27510 1 . GLU 42 42 27510 1 . ILE 43 43 27510 1 . VAL 44 44 27510 1 . GLN 45 45 27510 1 . ASN 46 46 27510 1 . GLY 47 47 27510 1 . LYS 48 48 27510 1 . HIS 49 49 27510 1 . PHE 50 50 27510 1 . LYS 51 51 27510 1 . PHE 52 52 27510 1 . THR 53 53 27510 1 . ILE 54 54 27510 1 . THR 55 55 27510 1 . ALA 56 56 27510 1 . GLY 57 57 27510 1 . SER 58 58 27510 1 . ALA 59 59 27510 1 . VAL 60 60 27510 1 . ILE 61 61 27510 1 . GLN 62 62 27510 1 . ASN 63 63 27510 1 . GLU 64 64 27510 1 . PHE 65 65 27510 1 . THR 66 66 27510 1 . VAL 67 67 27510 1 . GLY 68 68 27510 1 . GLU 69 69 27510 1 . GLU 70 70 27510 1 . CYS 71 71 27510 1 . GLU 72 72 27510 1 . LEU 73 73 27510 1 . GLU 74 74 27510 1 . THR 75 75 27510 1 . MET 76 76 27510 1 . THR 77 77 27510 1 . GLY 78 78 27510 1 . ALA 79 79 27510 1 . LYS 80 80 27510 1 . VAL 81 81 27510 1 . LYS 82 82 27510 1 . THR 83 83 27510 1 . VAL 84 84 27510 1 . VAL 85 85 27510 1 . GLN 86 86 27510 1 . LEU 87 87 27510 1 . GLU 88 88 27510 1 . GLY 89 89 27510 1 . ASP 90 90 27510 1 . ASN 91 91 27510 1 . LYS 92 92 27510 1 . LEU 93 93 27510 1 . VAL 94 94 27510 1 . THR 95 95 27510 1 . THR 96 96 27510 1 . PHE 97 97 27510 1 . ALA 98 98 27510 1 . ASN 99 99 27510 1 . ILE 100 100 27510 1 . LYS 101 101 27510 1 . SER 102 102 27510 1 . VAL 103 103 27510 1 . THR 104 104 27510 1 . GLU 105 105 27510 1 . LEU 106 106 27510 1 . ASN 107 107 27510 1 . GLY 108 108 27510 1 . ASP 109 109 27510 1 . ILE 110 110 27510 1 . ILE 111 111 27510 1 . THR 112 112 27510 1 . ASN 113 113 27510 1 . THR 114 114 27510 1 . MET 115 115 27510 1 . THR 116 116 27510 1 . LEU 117 117 27510 1 . GLY 118 118 27510 1 . ASP 119 119 27510 1 . ILE 120 120 27510 1 . VAL 121 121 27510 1 . PHE 122 122 27510 1 . LYS 123 123 27510 1 . ARG 124 124 27510 1 . ILE 125 125 27510 1 . SER 126 126 27510 1 . LYS 127 127 27510 1 . ARG 128 128 27510 1 . ILE 129 129 27510 1 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 27510 _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 $Human_liver_fatty_acid_binding_protein_(hFABP1)_K57A_E77A_K96A_mutant . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27510 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 27510 _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 $Human_liver_fatty_acid_binding_protein_(hFABP1)_K57A_E77A_K96A_mutant . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET28a . . . 27510 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27510 _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 GW7647 'natural abundance' . . . . . . 0.3 . . mM . . . . 27510 1 2 'Human liver fatty acid binding protein (hFABP1) mutant K57A, E77A, K96A' '[U-99% 13C; U-99% 15N]' . . 1 $Human_liver_fatty_acid_binding_protein_(hFABP1)_K57A_E77A_K96A_mutant . . 0.25 . . mM . . . . 27510 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27510 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27510 1 5 MES 'natural abundance' . . . . . . 20 . . mM . . . . 27510 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27510 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27510 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 27510 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 27510 1 pH 5.5 . pH 27510 1 pressure 1 . atm 27510 1 temperature 308 . K 27510 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27510 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27510 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27510 1 processing 27510 1 stop_ save_ save_CARA_1.2 _Software.Sf_category software _Software.Sf_framecode CARA_1.2 _Software.Entry_ID 27510 _Software.ID 2 _Software.Type . _Software.Name CARA_1.2 _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27510 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27510 2 'chemical shift calculation' 27510 2 'data analysis' 27510 2 'peak picking' 27510 2 stop_ save_ save_MddNMR _Software.Sf_category software _Software.Sf_framecode MddNMR _Software.Entry_ID 27510 _Software.ID 3 _Software.Type . _Software.Name MddNMR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Orekhov, Jaravine, Mayzel and Kazimierczuk,Swedish NMR Center, University of Gothenburg' . . 27510 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27510 3 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 27510 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27510 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27510 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 27510 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27510 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27510 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27510 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 27510 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27510 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27510 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27510 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 27510 _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 'Reference offset for Nitrogen can be corrected by - 0.9 ppm.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27510 1 2 '3D HNCA' . . . 27510 1 3 '3D CBCA(CO)NH' . . . 27510 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27510 1 2 $CARA_1.2 . . 27510 1 3 $MddNMR . . 27510 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 SER CA C 13 57.252 0.3 . 1 . . . . . 2 SER CA . 27510 1 2 . 1 1 4 4 SER CB C 13 64.341 0.3 . 1 . . . . . 2 SER CB . 27510 1 3 . 1 1 5 5 PHE H H 1 9.572 0.025 . 1 . . . . . 3 PHE H . 27510 1 4 . 1 1 5 5 PHE CA C 13 59.98 0.3 . 1 . . . . . 3 PHE CA . 27510 1 5 . 1 1 5 5 PHE CB C 13 40.64 0.3 . 1 . . . . . 3 PHE CB . 27510 1 6 . 1 1 5 5 PHE N N 15 119.702 0.3 . 1 . . . . . 3 PHE N . 27510 1 7 . 1 1 6 6 SER H H 1 8.354 0.025 . 1 . . . . . 4 SER H . 27510 1 8 . 1 1 6 6 SER CA C 13 60 0.3 . 1 . . . . . 4 SER CA . 27510 1 9 . 1 1 6 6 SER CB C 13 63.81 0.3 . 1 . . . . . 4 SER CB . 27510 1 10 . 1 1 6 6 SER N N 15 114.054 0.3 . 1 . . . . . 4 SER N . 27510 1 11 . 1 1 7 7 GLY H H 1 9.013 0.025 . 1 . . . . . 5 GLY H . 27510 1 12 . 1 1 7 7 GLY CA C 13 44.954 0.3 . 1 . . . . . 5 GLY CA . 27510 1 13 . 1 1 7 7 GLY N N 15 108.974 0.3 . 1 . . . . . 5 GLY N . 27510 1 14 . 1 1 8 8 LYS H H 1 8.227 0.025 . 1 . . . . . 6 LYS H . 27510 1 15 . 1 1 8 8 LYS CA C 13 54.874 0.3 . 1 . . . . . 6 LYS CA . 27510 1 16 . 1 1 8 8 LYS CB C 13 34.711 0.3 . 1 . . . . . 6 LYS CB . 27510 1 17 . 1 1 8 8 LYS N N 15 117.419 0.3 . 1 . . . . . 6 LYS N . 27510 1 18 . 1 1 9 9 TYR H H 1 9.135 0.025 . 1 . . . . . 7 TYR H . 27510 1 19 . 1 1 9 9 TYR CA C 13 56.678 0.3 . 1 . . . . . 7 TYR CA . 27510 1 20 . 1 1 9 9 TYR CB C 13 42.264 0.3 . 1 . . . . . 7 TYR CB . 27510 1 21 . 1 1 9 9 TYR N N 15 117.274 0.3 . 1 . . . . . 7 TYR N . 27510 1 22 . 1 1 10 10 GLN H H 1 9.078 0.025 . 1 . . . . . 8 GLN H . 27510 1 23 . 1 1 10 10 GLN CA C 13 53.924 0.3 . 1 . . . . . 8 GLN CA . 27510 1 24 . 1 1 10 10 GLN CB C 13 32.011 0.3 . 1 . . . . . 8 GLN CB . 27510 1 25 . 1 1 10 10 GLN N N 15 119.63 0.3 . 1 . . . . . 8 GLN N . 27510 1 26 . 1 1 11 11 LEU H H 1 8.435 0.025 . 1 . . . . . 9 LEU H . 27510 1 27 . 1 1 11 11 LEU CA C 13 57.062 0.3 . 1 . . . . . 9 LEU CA . 27510 1 28 . 1 1 11 11 LEU CB C 13 42.117 0.3 . 1 . . . . . 9 LEU CB . 27510 1 29 . 1 1 11 11 LEU N N 15 130.531 0.3 . 1 . . . . . 9 LEU N . 27510 1 30 . 1 1 12 12 GLN H H 1 10.026 0.025 . 1 . . . . . 10 GLN H . 27510 1 31 . 1 1 12 12 GLN CA C 13 56.281 0.3 . 1 . . . . . 10 GLN CA . 27510 1 32 . 1 1 12 12 GLN CB C 13 31.427 0.3 . 1 . . . . . 10 GLN CB . 27510 1 33 . 1 1 12 12 GLN N N 15 123.433 0.3 . 1 . . . . . 10 GLN N . 27510 1 34 . 1 1 13 13 SER H H 1 8.044 0.025 . 1 . . . . . 11 SER H . 27510 1 35 . 1 1 13 13 SER CA C 13 57.805 0.3 . 1 . . . . . 11 SER CA . 27510 1 36 . 1 1 13 13 SER CB C 13 64.831 0.3 . 1 . . . . . 11 SER CB . 27510 1 37 . 1 1 13 13 SER N N 15 108.248 0.3 . 1 . . . . . 11 SER N . 27510 1 38 . 1 1 14 14 GLN H H 1 8.451 0.025 . 1 . . . . . 12 GLN H . 27510 1 39 . 1 1 14 14 GLN CA C 13 54.639 0.3 . 1 . . . . . 12 GLN CA . 27510 1 40 . 1 1 14 14 GLN CB C 13 33.153 0.3 . 1 . . . . . 12 GLN CB . 27510 1 41 . 1 1 14 14 GLN N N 15 115.157 0.3 . 1 . . . . . 12 GLN N . 27510 1 42 . 1 1 15 15 GLU H H 1 9.258 0.025 . 1 . . . . . 13 GLU H . 27510 1 43 . 1 1 15 15 GLU CA C 13 55.299 0.3 . 1 . . . . . 13 GLU CA . 27510 1 44 . 1 1 15 15 GLU CB C 13 33.131 0.3 . 1 . . . . . 13 GLU CB . 27510 1 45 . 1 1 15 15 GLU N N 15 120.109 0.3 . 1 . . . . . 13 GLU N . 27510 1 46 . 1 1 16 16 ASN H H 1 9.276 0.025 . 1 . . . . . 14 ASN H . 27510 1 47 . 1 1 16 16 ASN CA C 13 54.321 0.3 . 1 . . . . . 14 ASN CA . 27510 1 48 . 1 1 16 16 ASN CB C 13 36.692 0.3 . 1 . . . . . 14 ASN CB . 27510 1 49 . 1 1 16 16 ASN N N 15 115.762 0.3 . 1 . . . . . 14 ASN N . 27510 1 50 . 1 1 17 17 PHE H H 1 8.321 0.025 . 1 . . . . . 15 PHE H . 27510 1 51 . 1 1 17 17 PHE CA C 13 61.984 0.3 . 1 . . . . . 15 PHE CA . 27510 1 52 . 1 1 17 17 PHE CB C 13 39.707 0.3 . 1 . . . . . 15 PHE CB . 27510 1 53 . 1 1 17 17 PHE N N 15 115.942 0.3 . 1 . . . . . 15 PHE N . 27510 1 54 . 1 1 18 18 GLU H H 1 9.297 0.025 . 1 . . . . . 16 GLU H . 27510 1 55 . 1 1 18 18 GLU CA C 13 61.156 0.3 . 1 . . . . . 16 GLU CA . 27510 1 56 . 1 1 18 18 GLU CB C 13 28.713 0.3 . 1 . . . . . 16 GLU CB . 27510 1 57 . 1 1 18 18 GLU N N 15 115.938 0.3 . 1 . . . . . 16 GLU N . 27510 1 58 . 1 1 19 19 ALA H H 1 8.233 0.025 . 1 . . . . . 17 ALA H . 27510 1 59 . 1 1 19 19 ALA CA C 13 54.851 0.3 . 1 . . . . . 17 ALA CA . 27510 1 60 . 1 1 19 19 ALA CB C 13 18.354 0.3 . 1 . . . . . 17 ALA CB . 27510 1 61 . 1 1 19 19 ALA N N 15 117.371 0.3 . 1 . . . . . 17 ALA N . 27510 1 62 . 1 1 20 20 PHE H H 1 7.781 0.025 . 1 . . . . . 18 PHE H . 27510 1 63 . 1 1 20 20 PHE CA C 13 62.019 0.3 . 1 . . . . . 18 PHE CA . 27510 1 64 . 1 1 20 20 PHE CB C 13 40.13 0.3 . 1 . . . . . 18 PHE CB . 27510 1 65 . 1 1 20 20 PHE N N 15 116.12 0.3 . 1 . . . . . 18 PHE N . 27510 1 66 . 1 1 21 21 MET H H 1 8.101 0.025 . 1 . . . . . 19 MET H . 27510 1 67 . 1 1 21 21 MET CA C 13 56.281 0.3 . 1 . . . . . 19 MET CA . 27510 1 68 . 1 1 21 21 MET CB C 13 31.347 0.3 . 1 . . . . . 19 MET CB . 27510 1 69 . 1 1 21 21 MET N N 15 112.181 0.3 . 1 . . . . . 19 MET N . 27510 1 70 . 1 1 22 22 LYS H H 1 8.218 0.025 . 1 . . . . . 20 LYS H . 27510 1 71 . 1 1 22 22 LYS CA C 13 59.227 0.3 . 1 . . . . . 20 LYS CA . 27510 1 72 . 1 1 22 22 LYS CB C 13 31.901 0.3 . 1 . . . . . 20 LYS CB . 27510 1 73 . 1 1 22 22 LYS N N 15 116.842 0.3 . 1 . . . . . 20 LYS N . 27510 1 74 . 1 1 23 23 ALA H H 1 7.466 0.025 . 1 . . . . . 21 ALA H . 27510 1 75 . 1 1 23 23 ALA CA C 13 54.867 0.3 . 1 . . . . . 21 ALA CA . 27510 1 76 . 1 1 23 23 ALA CB C 13 17.853 0.3 . 1 . . . . . 21 ALA CB . 27510 1 77 . 1 1 23 23 ALA N N 15 120.6 0.3 . 1 . . . . . 21 ALA N . 27510 1 78 . 1 1 24 24 ILE H H 1 7.244 0.025 . 1 . . . . . 22 ILE H . 27510 1 79 . 1 1 24 24 ILE CA C 13 61.105 0.3 . 1 . . . . . 22 ILE CA . 27510 1 80 . 1 1 24 24 ILE CB C 13 37.234 0.3 . 1 . . . . . 22 ILE CB . 27510 1 81 . 1 1 24 24 ILE N N 15 108.784 0.3 . 1 . . . . . 22 ILE N . 27510 1 82 . 1 1 25 25 GLY H H 1 7.466 0.025 . 1 . . . . . 23 GLY H . 27510 1 83 . 1 1 25 25 GLY CA C 13 45.525 0.3 . 1 . . . . . 23 GLY CA . 27510 1 84 . 1 1 25 25 GLY N N 15 106.136 0.3 . 1 . . . . . 23 GLY N . 27510 1 85 . 1 1 26 26 LEU H H 1 7.647 0.025 . 1 . . . . . 24 LEU H . 27510 1 86 . 1 1 26 26 LEU CA C 13 53.535 0.3 . 1 . . . . . 24 LEU CA . 27510 1 87 . 1 1 26 26 LEU CB C 13 42.087 0.3 . 1 . . . . . 24 LEU CB . 27510 1 88 . 1 1 26 26 LEU N N 15 121.442 0.3 . 1 . . . . . 24 LEU N . 27510 1 89 . 1 1 27 27 PRO CA C 13 62.878 0.3 . 1 . . . . . 25 PRO CA . 27510 1 90 . 1 1 27 27 PRO CB C 13 32.397 0.3 . 1 . . . . . 25 PRO CB . 27510 1 91 . 1 1 28 28 GLU H H 1 8.728 0.025 . 1 . . . . . 26 GLU H . 27510 1 92 . 1 1 28 28 GLU CA C 13 59.982 0.3 . 1 . . . . . 26 GLU CA . 27510 1 93 . 1 1 28 28 GLU CB C 13 29.506 0.3 . 1 . . . . . 26 GLU CB . 27510 1 94 . 1 1 28 28 GLU N N 15 121.564 0.3 . 1 . . . . . 26 GLU N . 27510 1 95 . 1 1 29 29 GLU H H 1 9.275 0.025 . 1 . . . . . 27 GLU H . 27510 1 96 . 1 1 29 29 GLU CA C 13 59.589 0.3 . 1 . . . . . 27 GLU CA . 27510 1 97 . 1 1 29 29 GLU CB C 13 28.738 0.3 . 1 . . . . . 27 GLU CB . 27510 1 98 . 1 1 29 29 GLU N N 15 115.034 0.3 . 1 . . . . . 27 GLU N . 27510 1 99 . 1 1 30 30 LEU H H 1 7.191 0.025 . 1 . . . . . 28 LEU H . 27510 1 100 . 1 1 30 30 LEU CA C 13 56.855 0.3 . 1 . . . . . 28 LEU CA . 27510 1 101 . 1 1 30 30 LEU CB C 13 41.303 0.3 . 1 . . . . . 28 LEU CB . 27510 1 102 . 1 1 30 30 LEU N N 15 115.52 0.3 . 1 . . . . . 28 LEU N . 27510 1 103 . 1 1 31 31 ILE H H 1 7.72 0.025 . 1 . . . . . 29 ILE H . 27510 1 104 . 1 1 31 31 ILE CA C 13 65.862 0.3 . 1 . . . . . 29 ILE CA . 27510 1 105 . 1 1 31 31 ILE CB C 13 32.904 0.3 . 9 . . . . . 29 ILE CB . 27510 1 106 . 1 1 31 31 ILE N N 15 119.873 0.3 . 1 . . . . . 29 ILE N . 27510 1 107 . 1 1 32 32 GLN H H 1 8.161 0.025 . 1 . . . . . 30 GLN H . 27510 1 108 . 1 1 32 32 GLN CA C 13 58.457 0.3 . 1 . . . . . 30 GLN CA . 27510 1 109 . 1 1 32 32 GLN CB C 13 28.149 0.3 . 1 . . . . . 30 GLN CB . 27510 1 110 . 1 1 32 32 GLN N N 15 114.372 0.3 . 1 . . . . . 30 GLN N . 27510 1 111 . 1 1 33 33 LYS H H 1 7.467 0.025 . 1 . . . . . 31 LYS H . 27510 1 112 . 1 1 33 33 LYS CA C 13 58.337 0.3 . 1 . . . . . 31 LYS CA . 27510 1 113 . 1 1 33 33 LYS CB C 13 32.878 0.3 . 1 . . . . . 31 LYS CB . 27510 1 114 . 1 1 33 33 LYS N N 15 114.265 0.3 . 1 . . . . . 31 LYS N . 27510 1 115 . 1 1 34 34 GLY H H 1 7.886 0.025 . 1 . . . . . 32 GLY H . 27510 1 116 . 1 1 34 34 GLY CA C 13 45.988 0.3 . 1 . . . . . 32 GLY CA . 27510 1 117 . 1 1 34 34 GLY N N 15 103.045 0.3 . 1 . . . . . 32 GLY N . 27510 1 118 . 1 1 35 35 LYS H H 1 7.436 0.025 . 1 . . . . . 33 LYS H . 27510 1 119 . 1 1 35 35 LYS CA C 13 58.303 0.3 . 1 . . . . . 33 LYS CA . 27510 1 120 . 1 1 35 35 LYS CB C 13 32.224 0.3 . 1 . . . . . 33 LYS CB . 27510 1 121 . 1 1 35 35 LYS N N 15 116.396 0.3 . 1 . . . . . 33 LYS N . 27510 1 122 . 1 1 36 36 ASP H H 1 7.662 0.025 . 1 . . . . . 34 ASP H . 27510 1 123 . 1 1 36 36 ASP CA C 13 54.322 0.3 . 1 . . . . . 34 ASP CA . 27510 1 124 . 1 1 36 36 ASP CB C 13 41.185 0.3 . 1 . . . . . 34 ASP CB . 27510 1 125 . 1 1 36 36 ASP N N 15 115.817 0.3 . 1 . . . . . 34 ASP N . 27510 1 126 . 1 1 37 37 ILE H H 1 7.336 0.025 . 1 . . . . . 35 ILE H . 27510 1 127 . 1 1 37 37 ILE CA C 13 61.169 0.3 . 1 . . . . . 35 ILE CA . 27510 1 128 . 1 1 37 37 ILE CB C 13 37.496 0.3 . 1 . . . . . 35 ILE CB . 27510 1 129 . 1 1 37 37 ILE N N 15 117.923 0.3 . 1 . . . . . 35 ILE N . 27510 1 130 . 1 1 38 38 LYS H H 1 8.306 0.025 . 1 . . . . . 36 LYS H . 27510 1 131 . 1 1 38 38 LYS CA C 13 55.487 0.3 . 1 . . . . . 36 LYS CA . 27510 1 132 . 1 1 38 38 LYS CB C 13 32.887 0.3 . 1 . . . . . 36 LYS CB . 27510 1 133 . 1 1 38 38 LYS N N 15 124.621 0.3 . 1 . . . . . 36 LYS N . 27510 1 134 . 1 1 39 39 GLY H H 1 7.996 0.025 . 1 . . . . . 37 GLY H . 27510 1 135 . 1 1 39 39 GLY CA C 13 45.337 0.3 . 1 . . . . . 37 GLY CA . 27510 1 136 . 1 1 39 39 GLY N N 15 108.375 0.3 . 1 . . . . . 37 GLY N . 27510 1 137 . 1 1 40 40 VAL H H 1 7.925 0.025 . 1 . . . . . 38 VAL H . 27510 1 138 . 1 1 40 40 VAL CA C 13 60.963 0.3 . 1 . . . . . 38 VAL CA . 27510 1 139 . 1 1 40 40 VAL CB C 13 34.983 0.3 . 1 . . . . . 38 VAL CB . 27510 1 140 . 1 1 40 40 VAL N N 15 116.966 0.3 . 1 . . . . . 38 VAL N . 27510 1 141 . 1 1 41 41 SER H H 1 9.118 0.025 . 1 . . . . . 39 SER H . 27510 1 142 . 1 1 41 41 SER CA C 13 56.897 0.3 . 1 . . . . . 39 SER CA . 27510 1 143 . 1 1 41 41 SER CB C 13 66.761 0.3 . 1 . . . . . 39 SER CB . 27510 1 144 . 1 1 41 41 SER N N 15 121.086 0.3 . 1 . . . . . 39 SER N . 27510 1 145 . 1 1 42 42 GLU H H 1 9.406 0.025 . 1 . . . . . 40 GLU H . 27510 1 146 . 1 1 42 42 GLU CA C 13 55.094 0.3 . 1 . . . . . 40 GLU CA . 27510 1 147 . 1 1 42 42 GLU CB C 13 33.366 0.3 . 1 . . . . . 40 GLU CB . 27510 1 148 . 1 1 42 42 GLU N N 15 121.28 0.3 . 1 . . . . . 40 GLU N . 27510 1 149 . 1 1 43 43 ILE H H 1 9.331 0.025 . 1 . . . . . 41 ILE H . 27510 1 150 . 1 1 43 43 ILE CA C 13 59.993 0.3 . 1 . . . . . 41 ILE CA . 27510 1 151 . 1 1 43 43 ILE CB C 13 39.854 0.3 . 1 . . . . . 41 ILE CB . 27510 1 152 . 1 1 43 43 ILE N N 15 122.898 0.3 . 1 . . . . . 41 ILE N . 27510 1 153 . 1 1 44 44 VAL H H 1 9.076 0.025 . 1 . . . . . 42 VAL H . 27510 1 154 . 1 1 44 44 VAL CA C 13 62.417 0.3 . 1 . . . . . 42 VAL CA . 27510 1 155 . 1 1 44 44 VAL CB C 13 33.824 0.3 . 1 . . . . . 42 VAL CB . 27510 1 156 . 1 1 44 44 VAL N N 15 125.936 0.3 . 1 . . . . . 42 VAL N . 27510 1 157 . 1 1 45 45 GLN H H 1 8.639 0.025 . 1 . . . . . 43 GLN H . 27510 1 158 . 1 1 45 45 GLN CA C 13 53.787 0.3 . 1 . . . . . 43 GLN CA . 27510 1 159 . 1 1 45 45 GLN CB C 13 29.957 0.3 . 1 . . . . . 43 GLN CB . 27510 1 160 . 1 1 45 45 GLN N N 15 128.715 0.3 . 1 . . . . . 43 GLN N . 27510 1 161 . 1 1 46 46 ASN H H 1 8.838 0.025 . 1 . . . . . 44 ASN H . 27510 1 162 . 1 1 46 46 ASN CA C 13 52.226 0.3 . 1 . . . . . 44 ASN CA . 27510 1 163 . 1 1 46 46 ASN CB C 13 39.312 0.3 . 1 . . . . . 44 ASN CB . 27510 1 164 . 1 1 46 46 ASN N N 15 124.358 0.3 . 1 . . . . . 44 ASN N . 27510 1 165 . 1 1 47 47 GLY H H 1 9.096 0.025 . 1 . . . . . 45 GLY H . 27510 1 166 . 1 1 47 47 GLY CA C 13 47.484 0.3 . 1 . . . . . 45 GLY CA . 27510 1 167 . 1 1 47 47 GLY N N 15 113.721 0.3 . 1 . . . . . 45 GLY N . 27510 1 168 . 1 1 48 48 LYS H H 1 8.719 0.025 . 1 . . . . . 46 LYS H . 27510 1 169 . 1 1 48 48 LYS CA C 13 56.466 0.3 . 1 . . . . . 46 LYS CA . 27510 1 170 . 1 1 48 48 LYS CB C 13 33.379 0.3 . 1 . . . . . 46 LYS CB . 27510 1 171 . 1 1 48 48 LYS N N 15 123.504 0.3 . 1 . . . . . 46 LYS N . 27510 1 172 . 1 1 49 49 HIS H H 1 8.096 0.025 . 1 . . . . . 47 HIS H . 27510 1 173 . 1 1 49 49 HIS CA C 13 55.312 0.3 . 1 . . . . . 47 HIS CA . 27510 1 174 . 1 1 49 49 HIS CB C 13 30.143 0.3 . 1 . . . . . 47 HIS CB . 27510 1 175 . 1 1 49 49 HIS N N 15 117.162 0.3 . 1 . . . . . 47 HIS N . 27510 1 176 . 1 1 50 50 PHE H H 1 8.689 0.025 . 1 . . . . . 48 PHE H . 27510 1 177 . 1 1 50 50 PHE CA C 13 56.863 0.3 . 1 . . . . . 48 PHE CA . 27510 1 178 . 1 1 50 50 PHE CB C 13 43.978 0.3 . 1 . . . . . 48 PHE CB . 27510 1 179 . 1 1 50 50 PHE N N 15 122.317 0.3 . 1 . . . . . 48 PHE N . 27510 1 180 . 1 1 51 51 LYS H H 1 8.398 0.025 . 1 . . . . . 49 LYS H . 27510 1 181 . 1 1 51 51 LYS CA C 13 55.497 0.3 . 1 . . . . . 49 LYS CA . 27510 1 182 . 1 1 51 51 LYS CB C 13 35.777 0.3 . 1 . . . . . 49 LYS CB . 27510 1 183 . 1 1 51 51 LYS N N 15 116.845 0.3 . 1 . . . . . 49 LYS N . 27510 1 184 . 1 1 52 52 PHE H H 1 9.437 0.025 . 1 . . . . . 50 PHE H . 27510 1 185 . 1 1 52 52 PHE CA C 13 56.869 0.3 . 1 . . . . . 50 PHE CA . 27510 1 186 . 1 1 52 52 PHE CB C 13 43.502 0.3 . 1 . . . . . 50 PHE CB . 27510 1 187 . 1 1 52 52 PHE N N 15 124.116 0.3 . 1 . . . . . 50 PHE N . 27510 1 188 . 1 1 53 53 THR H H 1 9.429 0.025 . 1 . . . . . 51 THR H . 27510 1 189 . 1 1 53 53 THR CA C 13 62.729 0.3 . 1 . . . . . 51 THR CA . 27510 1 190 . 1 1 53 53 THR CB C 13 69.869 0.3 . 9 . . . . . 51 THR CB . 27510 1 191 . 1 1 53 53 THR N N 15 119.388 0.3 . 1 . . . . . 51 THR N . 27510 1 192 . 1 1 54 54 ILE CA C 13 60.51 0.3 . 1 . . . . . 52 ILE CA . 27510 1 193 . 1 1 54 54 ILE CB C 13 42.29 0.3 . 9 . . . . . 52 ILE CB . 27510 1 194 . 1 1 55 55 THR H H 1 8.622 0.025 . 1 . . . . . 53 THR H . 27510 1 195 . 1 1 55 55 THR CA C 13 62.129 0.3 . 1 . . . . . 53 THR CA . 27510 1 196 . 1 1 55 55 THR CB C 13 69.189 0.3 . 1 . . . . . 53 THR CB . 27510 1 197 . 1 1 55 55 THR N N 15 119.752 0.3 . 1 . . . . . 53 THR N . 27510 1 198 . 1 1 56 56 ALA H H 1 8.655 0.025 . 1 . . . . . 54 ALA H . 27510 1 199 . 1 1 56 56 ALA CA C 13 50.817 0.3 . 1 . . . . . 54 ALA CA . 27510 1 200 . 1 1 56 56 ALA CB C 13 19.607 0.3 . 1 . . . . . 54 ALA CB . 27510 1 201 . 1 1 56 56 ALA N N 15 127.996 0.3 . 1 . . . . . 54 ALA N . 27510 1 202 . 1 1 57 57 GLY H H 1 8.802 0.025 . 1 . . . . . 55 GLY H . 27510 1 203 . 1 1 57 57 GLY CA C 13 47.105 0.3 . 1 . . . . . 55 GLY CA . 27510 1 204 . 1 1 57 57 GLY N N 15 111.641 0.3 . 1 . . . . . 55 GLY N . 27510 1 205 . 1 1 58 58 SER H H 1 8.696 0.025 . 1 . . . . . 56 SER H . 27510 1 206 . 1 1 58 58 SER CA C 13 58.632 0.3 . 1 . . . . . 56 SER CA . 27510 1 207 . 1 1 58 58 SER CB C 13 63.299 0.3 . 1 . . . . . 56 SER CB . 27510 1 208 . 1 1 58 58 SER N N 15 118.547 0.3 . 1 . . . . . 56 SER N . 27510 1 209 . 1 1 59 59 ALA H H 1 7.833 0.025 . 1 . . . . . 57 ALA H . 27510 1 210 . 1 1 59 59 ALA CA C 13 51.605 0.3 . 1 . . . . . 57 ALA CA . 27510 1 211 . 1 1 59 59 ALA CB C 13 20.668 0.3 . 1 . . . . . 57 ALA CB . 27510 1 212 . 1 1 59 59 ALA N N 15 123.21 0.3 . 1 . . . . . 57 ALA N . 27510 1 213 . 1 1 60 60 VAL H H 1 8.116 0.025 . 1 . . . . . 58 VAL H . 27510 1 214 . 1 1 60 60 VAL CA C 13 61.576 0.3 . 1 . . . . . 58 VAL CA . 27510 1 215 . 1 1 60 60 VAL CB C 13 33.115 0.3 . 1 . . . . . 58 VAL CB . 27510 1 216 . 1 1 60 60 VAL N N 15 118.553 0.3 . 1 . . . . . 58 VAL N . 27510 1 217 . 1 1 61 61 ILE H H 1 9.102 0.025 . 1 . . . . . 59 ILE H . 27510 1 218 . 1 1 61 61 ILE CA C 13 60.335 0.3 . 1 . . . . . 59 ILE CA . 27510 1 219 . 1 1 61 61 ILE CB C 13 40.57 0.3 . 1 . . . . . 59 ILE CB . 27510 1 220 . 1 1 61 61 ILE N N 15 124.776 0.3 . 1 . . . . . 59 ILE N . 27510 1 221 . 1 1 62 62 GLN H H 1 8.919 0.025 . 1 . . . . . 60 GLN H . 27510 1 222 . 1 1 62 62 GLN CA C 13 54.506 0.3 . 1 . . . . . 60 GLN CA . 27510 1 223 . 1 1 62 62 GLN CB C 13 31.618 0.3 . 1 . . . . . 60 GLN CB . 27510 1 224 . 1 1 62 62 GLN N N 15 125.806 0.3 . 1 . . . . . 60 GLN N . 27510 1 225 . 1 1 63 63 ASN H H 1 8.826 0.025 . 1 . . . . . 61 ASN H . 27510 1 226 . 1 1 63 63 ASN CA C 13 52.954 0.3 . 1 . . . . . 61 ASN CA . 27510 1 227 . 1 1 63 63 ASN CB C 13 45.47 0.3 . 1 . . . . . 61 ASN CB . 27510 1 228 . 1 1 63 63 ASN N N 15 117.955 0.3 . 1 . . . . . 61 ASN N . 27510 1 229 . 1 1 64 64 GLU H H 1 8.944 0.025 . 1 . . . . . 62 GLU H . 27510 1 230 . 1 1 64 64 GLU CA C 13 55.13 0.3 . 1 . . . . . 62 GLU CA . 27510 1 231 . 1 1 64 64 GLU CB C 13 33.343 0.3 . 1 . . . . . 62 GLU CB . 27510 1 232 . 1 1 64 64 GLU N N 15 118.909 0.3 . 1 . . . . . 62 GLU N . 27510 1 233 . 1 1 65 65 PHE H H 1 8.18 0.025 . 1 . . . . . 63 PHE H . 27510 1 234 . 1 1 65 65 PHE CA C 13 56.514 0.3 . 1 . . . . . 63 PHE CA . 27510 1 235 . 1 1 65 65 PHE CB C 13 41.138 0.3 . 1 . . . . . 63 PHE CB . 27510 1 236 . 1 1 65 65 PHE N N 15 114.15 0.3 . 1 . . . . . 63 PHE N . 27510 1 237 . 1 1 66 66 THR H H 1 9.176 0.025 . 1 . . . . . 64 THR H . 27510 1 238 . 1 1 66 66 THR CA C 13 61.069 0.3 . 1 . . . . . 64 THR CA . 27510 1 239 . 1 1 66 66 THR CB C 13 70.414 0.3 . 1 . . . . . 64 THR CB . 27510 1 240 . 1 1 66 66 THR N N 15 116.247 0.3 . 1 . . . . . 64 THR N . 27510 1 241 . 1 1 67 67 VAL H H 1 9.043 0.025 . 1 . . . . . 65 VAL H . 27510 1 242 . 1 1 67 67 VAL CA C 13 64.285 0.3 . 1 . . . . . 65 VAL CA . 27510 1 243 . 1 1 67 67 VAL CB C 13 31.688 0.3 . 1 . . . . . 65 VAL CB . 27510 1 244 . 1 1 67 67 VAL N N 15 123.025 0.3 . 1 . . . . . 65 VAL N . 27510 1 245 . 1 1 68 68 GLY H H 1 8.869 0.025 . 1 . . . . . 66 GLY H . 27510 1 246 . 1 1 68 68 GLY CA C 13 45.523 0.3 . 1 . . . . . 66 GLY CA . 27510 1 247 . 1 1 68 68 GLY N N 15 107.641 0.3 . 1 . . . . . 66 GLY N . 27510 1 248 . 1 1 69 69 GLU H H 1 7.722 0.025 . 1 . . . . . 67 GLU H . 27510 1 249 . 1 1 69 69 GLU CA C 13 54.184 0.3 . 1 . . . . . 67 GLU CA . 27510 1 250 . 1 1 69 69 GLU CB C 13 31.679 0.3 . 1 . . . . . 67 GLU CB . 27510 1 251 . 1 1 69 69 GLU N N 15 116.9 0.3 . 1 . . . . . 67 GLU N . 27510 1 252 . 1 1 70 70 GLU H H 1 8.923 0.025 . 1 . . . . . 68 GLU H . 27510 1 253 . 1 1 70 70 GLU CA C 13 58.063 0.3 . 1 . . . . . 68 GLU CA . 27510 1 254 . 1 1 70 70 GLU CB C 13 29.792 0.3 . 1 . . . . . 68 GLU CB . 27510 1 255 . 1 1 70 70 GLU N N 15 123.63 0.3 . 1 . . . . . 68 GLU N . 27510 1 256 . 1 1 71 71 CYS H H 1 9.127 0.025 . 1 . . . . . 69 CYS H . 27510 1 257 . 1 1 71 71 CYS CA C 13 55.387 0.3 . 1 . . . . . 69 CYS CA . 27510 1 258 . 1 1 71 71 CYS CB C 13 31.767 0.3 . 1 . . . . . 69 CYS CB . 27510 1 259 . 1 1 71 71 CYS N N 15 119.028 0.3 . 1 . . . . . 69 CYS N . 27510 1 260 . 1 1 72 72 GLU H H 1 8.345 0.025 . 1 . . . . . 70 GLU H . 27510 1 261 . 1 1 72 72 GLU CA C 13 55.079 0.3 . 1 . . . . . 70 GLU CA . 27510 1 262 . 1 1 72 72 GLU CB C 13 31.544 0.3 . 1 . . . . . 70 GLU CB . 27510 1 263 . 1 1 72 72 GLU N N 15 117.699 0.3 . 1 . . . . . 70 GLU N . 27510 1 264 . 1 1 73 73 LEU H H 1 8.884 0.025 . 1 . . . . . 71 LEU H . 27510 1 265 . 1 1 73 73 LEU CA C 13 52.787 0.3 . 1 . . . . . 71 LEU CA . 27510 1 266 . 1 1 73 73 LEU CB C 13 44.033 0.3 . 1 . . . . . 71 LEU CB . 27510 1 267 . 1 1 73 73 LEU N N 15 123.509 0.3 . 1 . . . . . 71 LEU N . 27510 1 268 . 1 1 74 74 GLU H H 1 9.535 0.025 . 1 . . . . . 72 GLU H . 27510 1 269 . 1 1 74 74 GLU CA C 13 55.297 0.3 . 1 . . . . . 72 GLU CA . 27510 1 270 . 1 1 74 74 GLU CB C 13 30.441 0.3 . 1 . . . . . 72 GLU CB . 27510 1 271 . 1 1 74 74 GLU N N 15 121.436 0.3 . 1 . . . . . 72 GLU N . 27510 1 272 . 1 1 75 75 THR H H 1 8.191 0.025 . 1 . . . . . 73 THR H . 27510 1 273 . 1 1 75 75 THR CA C 13 60.057 0.3 . 1 . . . . . 73 THR CA . 27510 1 274 . 1 1 75 75 THR CB C 13 71.932 0.3 . 1 . . . . . 73 THR CB . 27510 1 275 . 1 1 75 75 THR N N 15 109.948 0.3 . 1 . . . . . 73 THR N . 27510 1 276 . 1 1 76 76 MET H H 1 9.521 0.025 . 1 . . . . . 74 MET H . 27510 1 277 . 1 1 76 76 MET CA C 13 58.358 0.3 . 1 . . . . . 74 MET CA . 27510 1 278 . 1 1 76 76 MET CB C 13 33.817 0.3 . 1 . . . . . 74 MET CB . 27510 1 279 . 1 1 76 76 MET N N 15 114.016 0.3 . 1 . . . . . 74 MET N . 27510 1 280 . 1 1 77 77 THR H H 1 7.416 0.025 . 1 . . . . . 75 THR H . 27510 1 281 . 1 1 77 77 THR CA C 13 61.461 0.3 . 1 . . . . . 75 THR CA . 27510 1 282 . 1 1 77 77 THR CB C 13 68.56 0.3 . 1 . . . . . 75 THR CB . 27510 1 283 . 1 1 77 77 THR N N 15 102.08 0.3 . 1 . . . . . 75 THR N . 27510 1 284 . 1 1 78 78 GLY H H 1 7.816 0.025 . 1 . . . . . 76 GLY H . 27510 1 285 . 1 1 78 78 GLY CA C 13 45.133 0.3 . 1 . . . . . 76 GLY CA . 27510 1 286 . 1 1 78 78 GLY N N 15 108.368 0.3 . 1 . . . . . 76 GLY N . 27510 1 287 . 1 1 79 79 ALA H H 1 7.175 0.025 . 1 . . . . . 77 ALA H . 27510 1 288 . 1 1 79 79 ALA CA C 13 51.429 0.3 . 1 . . . . . 77 ALA CA . 27510 1 289 . 1 1 79 79 ALA CB C 13 19.327 0.3 . 1 . . . . . 77 ALA CB . 27510 1 290 . 1 1 79 79 ALA N N 15 120.387 0.3 . 1 . . . . . 77 ALA N . 27510 1 291 . 1 1 80 80 LYS H H 1 8.282 0.025 . 1 . . . . . 78 LYS H . 27510 1 292 . 1 1 80 80 LYS CA C 13 54.861 0.3 . 1 . . . . . 78 LYS CA . 27510 1 293 . 1 1 80 80 LYS CB C 13 33.881 0.3 . 1 . . . . . 78 LYS CB . 27510 1 294 . 1 1 80 80 LYS N N 15 118.218 0.3 . 1 . . . . . 78 LYS N . 27510 1 295 . 1 1 81 81 VAL H H 1 8.899 0.025 . 1 . . . . . 79 VAL H . 27510 1 296 . 1 1 81 81 VAL CA C 13 59.891 0.3 . 1 . . . . . 79 VAL CA . 27510 1 297 . 1 1 81 81 VAL CB C 13 34.941 0.3 . 1 . . . . . 79 VAL CB . 27510 1 298 . 1 1 81 81 VAL N N 15 118.239 0.3 . 1 . . . . . 79 VAL N . 27510 1 299 . 1 1 82 82 LYS H H 1 8.394 0.025 . 1 . . . . . 80 LYS H . 27510 1 300 . 1 1 82 82 LYS CA C 13 55.291 0.3 . 1 . . . . . 80 LYS CA . 27510 1 301 . 1 1 82 82 LYS CB C 13 32.932 0.3 . 1 . . . . . 80 LYS CB . 27510 1 302 . 1 1 82 82 LYS N N 15 123.508 0.3 . 1 . . . . . 80 LYS N . 27510 1 303 . 1 1 83 83 THR H H 1 8.711 0.025 . 1 . . . . . 81 THR H . 27510 1 304 . 1 1 83 83 THR CA C 13 59.252 0.3 . 1 . . . . . 81 THR CA . 27510 1 305 . 1 1 83 83 THR CB C 13 68.878 0.3 . 1 . . . . . 81 THR CB . 27510 1 306 . 1 1 83 83 THR N N 15 117.766 0.3 . 1 . . . . . 81 THR N . 27510 1 307 . 1 1 84 84 VAL H H 1 8.075 0.025 . 1 . . . . . 82 VAL H . 27510 1 308 . 1 1 84 84 VAL CA C 13 61.38 0.3 . 1 . . . . . 82 VAL CA . 27510 1 309 . 1 1 84 84 VAL CB C 13 35.279 0.3 . 1 . . . . . 82 VAL CB . 27510 1 310 . 1 1 84 84 VAL N N 15 116.963 0.3 . 1 . . . . . 82 VAL N . 27510 1 311 . 1 1 85 85 VAL H H 1 9.689 0.025 . 1 . . . . . 83 VAL H . 27510 1 312 . 1 1 85 85 VAL CA C 13 61.295 0.3 . 1 . . . . . 83 VAL CA . 27510 1 313 . 1 1 85 85 VAL CB C 13 32.037 0.3 . 1 . . . . . 83 VAL CB . 27510 1 314 . 1 1 85 85 VAL N N 15 131.137 0.3 . 1 . . . . . 83 VAL N . 27510 1 315 . 1 1 86 86 GLN H H 1 8.875 0.025 . 1 . . . . . 84 GLN H . 27510 1 316 . 1 1 86 86 GLN CA C 13 53.831 0.3 . 1 . . . . . 84 GLN CA . 27510 1 317 . 1 1 86 86 GLN CB C 13 31.084 0.3 . 1 . . . . . 84 GLN CB . 27510 1 318 . 1 1 86 86 GLN N N 15 122.409 0.3 . 1 . . . . . 84 GLN N . 27510 1 319 . 1 1 87 87 LEU H H 1 8.419 0.025 . 1 . . . . . 85 LEU H . 27510 1 320 . 1 1 87 87 LEU CA C 13 54.114 0.3 . 1 . . . . . 85 LEU CA . 27510 1 321 . 1 1 87 87 LEU CB C 13 44.4 0.3 . 1 . . . . . 85 LEU CB . 27510 1 322 . 1 1 87 87 LEU N N 15 121.203 0.3 . 1 . . . . . 85 LEU N . 27510 1 323 . 1 1 88 88 GLU H H 1 9.032 0.025 . 1 . . . . . 86 GLU H . 27510 1 324 . 1 1 88 88 GLU CA C 13 55.365 0.3 . 1 . . . . . 86 GLU CA . 27510 1 325 . 1 1 88 88 GLU CB C 13 31.396 0.3 . 1 . . . . . 86 GLU CB . 27510 1 326 . 1 1 88 88 GLU N N 15 126.022 0.3 . 1 . . . . . 86 GLU N . 27510 1 327 . 1 1 89 89 GLY H H 1 8.362 0.025 . 1 . . . . . 87 GLY H . 27510 1 328 . 1 1 89 89 GLY CA C 13 45.937 0.3 . 1 . . . . . 87 GLY CA . 27510 1 329 . 1 1 89 89 GLY N N 15 110.303 0.3 . 1 . . . . . 87 GLY N . 27510 1 330 . 1 1 90 90 ASP H H 1 8.454 0.025 . 1 . . . . . 88 ASP H . 27510 1 331 . 1 1 90 90 ASP CA C 13 54.681 0.3 . 1 . . . . . 88 ASP CA . 27510 1 332 . 1 1 90 90 ASP CB C 13 41.584 0.3 . 1 . . . . . 88 ASP CB . 27510 1 333 . 1 1 90 90 ASP N N 15 115.516 0.3 . 1 . . . . . 88 ASP N . 27510 1 334 . 1 1 91 91 ASN H H 1 8.18 0.025 . 1 . . . . . 89 ASN H . 27510 1 335 . 1 1 91 91 ASN CA C 13 53.459 0.3 . 1 . . . . . 89 ASN CA . 27510 1 336 . 1 1 91 91 ASN CB C 13 39.617 0.3 . 1 . . . . . 89 ASN CB . 27510 1 337 . 1 1 91 91 ASN N N 15 112.065 0.3 . 1 . . . . . 89 ASN N . 27510 1 338 . 1 1 92 92 LYS H H 1 7.456 0.025 . 1 . . . . . 90 LYS H . 27510 1 339 . 1 1 92 92 LYS CA C 13 55.293 0.3 . 1 . . . . . 90 LYS CA . 27510 1 340 . 1 1 92 92 LYS CB C 13 35.79 0.3 . 1 . . . . . 90 LYS CB . 27510 1 341 . 1 1 92 92 LYS N N 15 116.197 0.3 . 1 . . . . . 90 LYS N . 27510 1 342 . 1 1 93 93 LEU H H 1 9.033 0.025 . 1 . . . . . 91 LEU H . 27510 1 343 . 1 1 93 93 LEU CA C 13 52.757 0.3 . 1 . . . . . 91 LEU CA . 27510 1 344 . 1 1 93 93 LEU CB C 13 43.979 0.3 . 1 . . . . . 91 LEU CB . 27510 1 345 . 1 1 93 93 LEU N N 15 121.692 0.3 . 1 . . . . . 91 LEU N . 27510 1 346 . 1 1 94 94 VAL H H 1 9.215 0.025 . 1 . . . . . 92 VAL H . 27510 1 347 . 1 1 94 94 VAL CA C 13 60.611 0.3 . 1 . . . . . 92 VAL CA . 27510 1 348 . 1 1 94 94 VAL CB C 13 35.291 0.3 . 1 . . . . . 92 VAL CB . 27510 1 349 . 1 1 94 94 VAL N N 15 120.131 0.3 . 1 . . . . . 92 VAL N . 27510 1 350 . 1 1 95 95 THR H H 1 8.786 0.025 . 1 . . . . . 93 THR H . 27510 1 351 . 1 1 95 95 THR CA C 13 60.776 0.3 . 1 . . . . . 93 THR CA . 27510 1 352 . 1 1 95 95 THR CB C 13 69.161 0.3 . 1 . . . . . 93 THR CB . 27510 1 353 . 1 1 95 95 THR N N 15 118.056 0.3 . 1 . . . . . 93 THR N . 27510 1 354 . 1 1 96 96 THR H H 1 7.95 0.025 . 1 . . . . . 94 THR H . 27510 1 355 . 1 1 96 96 THR CA C 13 59.609 0.3 . 1 . . . . . 94 THR CA . 27510 1 356 . 1 1 96 96 THR CB C 13 71.33 0.3 . 1 . . . . . 94 THR CB . 27510 1 357 . 1 1 96 96 THR N N 15 112.481 0.3 . 1 . . . . . 94 THR N . 27510 1 358 . 1 1 97 97 PHE H H 1 8.68 0.025 . 1 . . . . . 95 PHE H . 27510 1 359 . 1 1 97 97 PHE CA C 13 55.903 0.3 . 1 . . . . . 95 PHE CA . 27510 1 360 . 1 1 97 97 PHE CB C 13 40.096 0.3 . 9 . . . . . 95 PHE CB . 27510 1 361 . 1 1 97 97 PHE N N 15 119.748 0.3 . 1 . . . . . 95 PHE N . 27510 1 362 . 1 1 98 98 ALA CA C 13 54.064 0.3 . 1 . . . . . 96 ALA CA . 27510 1 363 . 1 1 98 98 ALA CB C 13 16.552 0.3 . 1 . . . . . 96 ALA CB . 27510 1 364 . 1 1 99 99 ASN H H 1 8.451 0.025 . 1 . . . . . 97 ASN H . 27510 1 365 . 1 1 99 99 ASN CA C 13 54.321 0.3 . 1 . . . . . 97 ASN CA . 27510 1 366 . 1 1 99 99 ASN CB C 13 37.673 0.3 . 1 . . . . . 97 ASN CB . 27510 1 367 . 1 1 99 99 ASN N N 15 113.402 0.3 . 1 . . . . . 97 ASN N . 27510 1 368 . 1 1 100 100 ILE H H 1 8.285 0.025 . 1 . . . . . 98 ILE H . 27510 1 369 . 1 1 100 100 ILE CA C 13 61.081 0.3 . 1 . . . . . 98 ILE CA . 27510 1 370 . 1 1 100 100 ILE CB C 13 39.405 0.3 . 1 . . . . . 98 ILE CB . 27510 1 371 . 1 1 100 100 ILE N N 15 119.653 0.3 . 1 . . . . . 98 ILE N . 27510 1 372 . 1 1 101 101 LYS H H 1 8.199 0.025 . 1 . . . . . 99 LYS H . 27510 1 373 . 1 1 101 101 LYS CA C 13 55.884 0.3 . 1 . . . . . 99 LYS CA . 27510 1 374 . 1 1 101 101 LYS CB C 13 33.66 0.3 . 1 . . . . . 99 LYS CB . 27510 1 375 . 1 1 101 101 LYS N N 15 125.689 0.3 . 1 . . . . . 99 LYS N . 27510 1 376 . 1 1 102 102 SER H H 1 8.645 0.025 . 1 . . . . . 100 SER H . 27510 1 377 . 1 1 102 102 SER CA C 13 57.049 0.3 . 1 . . . . . 100 SER CA . 27510 1 378 . 1 1 102 102 SER CB C 13 65.321 0.3 . 1 . . . . . 100 SER CB . 27510 1 379 . 1 1 102 102 SER N N 15 117.421 0.3 . 1 . . . . . 100 SER N . 27510 1 380 . 1 1 103 103 VAL H H 1 8.741 0.025 . 1 . . . . . 101 VAL H . 27510 1 381 . 1 1 103 103 VAL CA C 13 61.552 0.3 . 1 . . . . . 101 VAL CA . 27510 1 382 . 1 1 103 103 VAL CB C 13 34.8 0.3 . 1 . . . . . 101 VAL CB . 27510 1 383 . 1 1 103 103 VAL N N 15 126.411 0.3 . 1 . . . . . 101 VAL N . 27510 1 384 . 1 1 104 104 THR H H 1 9.586 0.025 . 1 . . . . . 102 THR H . 27510 1 385 . 1 1 104 104 THR CA C 13 61.947 0.3 . 1 . . . . . 102 THR CA . 27510 1 386 . 1 1 104 104 THR CB C 13 69.852 0.3 . 1 . . . . . 102 THR CB . 27510 1 387 . 1 1 104 104 THR N N 15 127.503 0.3 . 1 . . . . . 102 THR N . 27510 1 388 . 1 1 105 105 GLU H H 1 9.141 0.025 . 1 . . . . . 103 GLU H . 27510 1 389 . 1 1 105 105 GLU CA C 13 54.519 0.3 . 1 . . . . . 103 GLU CA . 27510 1 390 . 1 1 105 105 GLU CB C 13 33.775 0.3 . 1 . . . . . 103 GLU CB . 27510 1 391 . 1 1 105 105 GLU N N 15 124.668 0.3 . 1 . . . . . 103 GLU N . 27510 1 392 . 1 1 106 106 LEU H H 1 8.509 0.025 . 1 . . . . . 104 LEU H . 27510 1 393 . 1 1 106 106 LEU CA C 13 53.926 0.3 . 1 . . . . . 104 LEU CA . 27510 1 394 . 1 1 106 106 LEU CB C 13 45.3 0.3 . 1 . . . . . 104 LEU CB . 27510 1 395 . 1 1 106 106 LEU N N 15 126.833 0.3 . 1 . . . . . 104 LEU N . 27510 1 396 . 1 1 107 107 ASN H H 1 8.927 0.025 . 1 . . . . . 105 ASN H . 27510 1 397 . 1 1 107 107 ASN CA C 13 52.568 0.3 . 1 . . . . . 105 ASN CA . 27510 1 398 . 1 1 107 107 ASN CB C 13 40.109 0.3 . 1 . . . . . 105 ASN CB . 27510 1 399 . 1 1 107 107 ASN N N 15 123.958 0.3 . 1 . . . . . 105 ASN N . 27510 1 400 . 1 1 108 108 GLY H H 1 8.755 0.025 . 1 . . . . . 106 GLY H . 27510 1 401 . 1 1 108 108 GLY CA C 13 47.859 0.3 . 1 . . . . . 106 GLY CA . 27510 1 402 . 1 1 108 108 GLY N N 15 112.847 0.3 . 1 . . . . . 106 GLY N . 27510 1 403 . 1 1 109 109 ASP H H 1 8.736 0.025 . 1 . . . . . 107 ASP H . 27510 1 404 . 1 1 109 109 ASP CA C 13 53.833 0.3 . 1 . . . . . 107 ASP CA . 27510 1 405 . 1 1 109 109 ASP CB C 13 41.653 0.3 . 1 . . . . . 107 ASP CB . 27510 1 406 . 1 1 109 109 ASP N N 15 124.352 0.3 . 1 . . . . . 107 ASP N . 27510 1 407 . 1 1 110 110 ILE H H 1 7.789 0.025 . 1 . . . . . 108 ILE H . 27510 1 408 . 1 1 110 110 ILE CA C 13 58.82 0.3 . 1 . . . . . 108 ILE CA . 27510 1 409 . 1 1 110 110 ILE CB C 13 39.31 0.3 . 1 . . . . . 108 ILE CB . 27510 1 410 . 1 1 110 110 ILE N N 15 117.21 0.3 . 1 . . . . . 108 ILE N . 27510 1 411 . 1 1 111 111 ILE H H 1 8.903 0.025 . 1 . . . . . 109 ILE H . 27510 1 412 . 1 1 111 111 ILE CA C 13 58.618 0.3 . 1 . . . . . 109 ILE CA . 27510 1 413 . 1 1 111 111 ILE CB C 13 41.368 0.3 . 1 . . . . . 109 ILE CB . 27510 1 414 . 1 1 111 111 ILE N N 15 125.704 0.3 . 1 . . . . . 109 ILE N . 27510 1 415 . 1 1 112 112 THR H H 1 8.874 0.025 . 1 . . . . . 110 THR H . 27510 1 416 . 1 1 112 112 THR CA C 13 60.28 0.3 . 1 . . . . . 110 THR CA . 27510 1 417 . 1 1 112 112 THR CB C 13 70.655 0.3 . 1 . . . . . 110 THR CB . 27510 1 418 . 1 1 112 112 THR N N 15 118.904 0.3 . 1 . . . . . 110 THR N . 27510 1 419 . 1 1 113 113 ASN H H 1 9.116 0.025 . 1 . . . . . 111 ASN H . 27510 1 420 . 1 1 113 113 ASN CA C 13 52.561 0.3 . 1 . . . . . 111 ASN CA . 27510 1 421 . 1 1 113 113 ASN CB C 13 43.161 0.3 . 1 . . . . . 111 ASN CB . 27510 1 422 . 1 1 113 113 ASN N N 15 122.776 0.3 . 1 . . . . . 111 ASN N . 27510 1 423 . 1 1 114 114 THR H H 1 9.198 0.025 . 1 . . . . . 112 THR H . 27510 1 424 . 1 1 114 114 THR CA C 13 61.736 0.3 . 1 . . . . . 112 THR CA . 27510 1 425 . 1 1 114 114 THR CB C 13 69.761 0.3 . 1 . . . . . 112 THR CB . 27510 1 426 . 1 1 114 114 THR N N 15 121.323 0.3 . 1 . . . . . 112 THR N . 27510 1 427 . 1 1 115 115 MET H H 1 9.136 0.025 . 1 . . . . . 113 MET H . 27510 1 428 . 1 1 115 115 MET CA C 13 54.363 0.3 . 1 . . . . . 113 MET CA . 27510 1 429 . 1 1 115 115 MET CB C 13 37.215 0.3 . 1 . . . . . 113 MET CB . 27510 1 430 . 1 1 115 115 MET N N 15 125.472 0.3 . 1 . . . . . 113 MET N . 27510 1 431 . 1 1 116 116 THR H H 1 8.553 0.025 . 1 . . . . . 114 THR H . 27510 1 432 . 1 1 116 116 THR CA C 13 61.18 0.3 . 1 . . . . . 114 THR CA . 27510 1 433 . 1 1 116 116 THR CB C 13 70.63 0.3 . 1 . . . . . 114 THR CB . 27510 1 434 . 1 1 116 116 THR N N 15 114.548 0.3 . 1 . . . . . 114 THR N . 27510 1 435 . 1 1 117 117 LEU H H 1 8.818 0.025 . 1 . . . . . 115 LEU H . 27510 1 436 . 1 1 117 117 LEU CA C 13 53.996 0.3 . 1 . . . . . 115 LEU CA . 27510 1 437 . 1 1 117 117 LEU CB C 13 44.501 0.3 . 1 . . . . . 115 LEU CB . 27510 1 438 . 1 1 117 117 LEU N N 15 126.773 0.3 . 1 . . . . . 115 LEU N . 27510 1 439 . 1 1 118 118 GLY H H 1 9.069 0.025 . 1 . . . . . 116 GLY H . 27510 1 440 . 1 1 118 118 GLY CA C 13 47.489 0.3 . 1 . . . . . 116 GLY CA . 27510 1 441 . 1 1 118 118 GLY N N 15 115.264 0.3 . 1 . . . . . 116 GLY N . 27510 1 442 . 1 1 119 119 ASP H H 1 8.606 0.025 . 1 . . . . . 117 ASP H . 27510 1 443 . 1 1 119 119 ASP CA C 13 54.04 0.3 . 1 . . . . . 117 ASP CA . 27510 1 444 . 1 1 119 119 ASP CB C 13 40.699 0.3 . 1 . . . . . 117 ASP CB . 27510 1 445 . 1 1 119 119 ASP N N 15 123.99 0.3 . 1 . . . . . 117 ASP N . 27510 1 446 . 1 1 120 120 ILE H H 1 8.351 0.025 . 1 . . . . . 118 ILE H . 27510 1 447 . 1 1 120 120 ILE CA C 13 61.937 0.3 . 1 . . . . . 118 ILE CA . 27510 1 448 . 1 1 120 120 ILE CB C 13 38.03 0.3 . 1 . . . . . 118 ILE CB . 27510 1 449 . 1 1 120 120 ILE N N 15 120.115 0.3 . 1 . . . . . 118 ILE N . 27510 1 450 . 1 1 121 121 VAL H H 1 8.296 0.025 . 1 . . . . . 119 VAL H . 27510 1 451 . 1 1 121 121 VAL CA C 13 61.356 0.3 . 1 . . . . . 119 VAL CA . 27510 1 452 . 1 1 121 121 VAL CB C 13 32.396 0.3 . 1 . . . . . 119 VAL CB . 27510 1 453 . 1 1 121 121 VAL N N 15 124.949 0.3 . 1 . . . . . 119 VAL N . 27510 1 454 . 1 1 122 122 PHE H H 1 9.209 0.025 . 1 . . . . . 120 PHE H . 27510 1 455 . 1 1 122 122 PHE CA C 13 53.824 0.3 . 1 . . . . . 120 PHE CA . 27510 1 456 . 1 1 122 122 PHE CB C 13 40.787 0.3 . 1 . . . . . 120 PHE CB . 27510 1 457 . 1 1 122 122 PHE N N 15 128.233 0.3 . 1 . . . . . 120 PHE N . 27510 1 458 . 1 1 123 123 LYS H H 1 8.306 0.025 . 1 . . . . . 121 LYS H . 27510 1 459 . 1 1 123 123 LYS CA C 13 54.306 0.3 . 1 . . . . . 121 LYS CA . 27510 1 460 . 1 1 123 123 LYS CB C 13 36.998 0.3 . 1 . . . . . 121 LYS CB . 27510 1 461 . 1 1 123 123 LYS N N 15 127.436 0.3 . 1 . . . . . 121 LYS N . 27510 1 462 . 1 1 124 124 ARG H H 1 8.574 0.025 . 1 . . . . . 122 ARG H . 27510 1 463 . 1 1 124 124 ARG CA C 13 55.208 0.3 . 1 . . . . . 122 ARG CA . 27510 1 464 . 1 1 124 124 ARG CB C 13 30.093 0.3 . 9 . . . . . 122 ARG CB . 27510 1 465 . 1 1 124 124 ARG N N 15 121.448 0.3 . 1 . . . . . 122 ARG N . 27510 1 466 . 1 1 125 125 ILE H H 1 8.687 0.025 . 1 . . . . . 123 ILE H . 27510 1 467 . 1 1 125 125 ILE CA C 13 61.43 0.3 . 1 . . . . . 123 ILE CA . 27510 1 468 . 1 1 125 125 ILE CB C 13 39.968 0.3 . 1 . . . . . 123 ILE CB . 27510 1 469 . 1 1 125 125 ILE N N 15 122.516 0.3 . 1 . . . . . 123 ILE N . 27510 1 470 . 1 1 126 126 SER H H 1 9.112 0.025 . 1 . . . . . 124 SER H . 27510 1 471 . 1 1 126 126 SER CA C 13 58.49 0.3 . 9 . . . . . 124 SER CA . 27510 1 472 . 1 1 126 126 SER CB C 13 63.845 0.3 . 1 . . . . . 124 SER CB . 27510 1 473 . 1 1 126 126 SER N N 15 121.195 0.3 . 1 . . . . . 124 SER N . 27510 1 474 . 1 1 127 127 LYS H H 1 8.48 0.025 . 1 . . . . . 125 LYS H . 27510 1 475 . 1 1 127 127 LYS CA C 13 55.307 0.3 . 1 . . . . . 125 LYS CA . 27510 1 476 . 1 1 127 127 LYS CB C 13 37.163 0.3 . 1 . . . . . 125 LYS CB . 27510 1 477 . 1 1 127 127 LYS N N 15 119.995 0.3 . 1 . . . . . 125 LYS N . 27510 1 478 . 1 1 128 128 ARG H H 1 9.018 0.025 . 1 . . . . . 126 ARG H . 27510 1 479 . 1 1 128 128 ARG CA C 13 57.277 0.3 . 1 . . . . . 126 ARG CA . 27510 1 480 . 1 1 128 128 ARG CB C 13 30.901 0.3 . 1 . . . . . 126 ARG CB . 27510 1 481 . 1 1 128 128 ARG N N 15 126.038 0.3 . 1 . . . . . 126 ARG N . 27510 1 482 . 1 1 129 129 ILE H H 1 8.343 0.025 . 1 . . . . . 127 ILE H . 27510 1 483 . 1 1 129 129 ILE CA C 13 62.907 0.3 . 1 . . . . . 127 ILE CA . 27510 1 484 . 1 1 129 129 ILE CB C 13 39.991 0.3 . 1 . . . . . 127 ILE CB . 27510 1 485 . 1 1 129 129 ILE N N 15 127.428 0.3 . 1 . . . . . 127 ILE N . 27510 1 stop_ save_