data_15591 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15591 _Entry.Title ; NMR structure of the ubiquitin associated (UBA) domain of p62 (SQSTM1). RDC refined ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-12 _Entry.Accession_date 2007-12-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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.Entry_ID 1 Jed Long . E. . 15591 2 Robert Layfield . . . 15591 3 Mark Searle . S. . 15591 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 . 'not applicable' 'not applicable' . 15591 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'helical bundle' . 15591 'three helices' . 15591 'ubiquitin associated domain' . 15591 'ubiquitin binding' . 15591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15591 RDCs 1 15591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 15591 '15N chemical shifts' 53 15591 '1H chemical shifts' 344 15591 'residual dipolar couplings' 45 15591 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 3 . . 2010-05-26 2007-12-12 update BMRB 'update entity name' 15591 2 . . 2008-07-07 2007-12-12 update BMRB 'complete entry citation' 15591 1 . . 2008-01-02 2007-12-12 original author 'original release' 15591 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JY7 'BMRB Entry Tracking System' 15591 PDB 2K0B 'BMRB Entry Tracking System' 15591 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15591 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18083707 _Citation.Full_citation . _Citation.Title 'Ubiquitin recognition by the ubiquitin-associated domain of p62 involves a novel conformational switch' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 9 _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 5427 _Citation.Page_last 5440 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Jed Long . E. . 15591 1 2 Thomas Gallagher . R. . 15591 1 3 James Cavey . R. . 15591 1 4 Paul Sheppard . W. . 15591 1 5 Stuart Ralston . H. . 15591 1 6 Robert Layfield . . . 15591 1 7 Mark Searle . S. . 15591 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'helical bundle' 15591 1 rearrangement 15591 1 'ubiquitin binding' 15591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15591 _Assembly.ID 1 _Assembly.Name P62_UBA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 P62_UBA 1 $entity A . yes native no no . . . 15591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15591 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name P62_UBA _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 ; GSPPEADPRLIESLSQMLSM GFSDEGGWLTRLLQTKNYDI GAALDTIQYSKH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-2 are cloning artifacts. This is the UBA domain of P62, residues 387-436' _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment P62_UBA _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5747.476 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11149 . "p62 UBA domain" . . . . . 92.31 53 100.00 100.00 1.58e-25 . . . . 15591 1 2 no BMRB 11443 . P62/SEQUESTOSOME-1 . . . . . 92.31 53 100.00 100.00 1.58e-25 . . . . 15591 1 3 no BMRB 15592 . P62_UBA . . . . . 100.00 52 100.00 100.00 4.66e-29 . . . . 15591 1 4 no PDB 1Q02 . "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" . . . . . 100.00 52 100.00 100.00 4.66e-29 . . . . 15591 1 5 no PDB 2JY7 . "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1). Rdc Refined" . . . . . 100.00 52 100.00 100.00 4.66e-29 . . . . 15591 1 6 no PDB 2JY8 . "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1) In Complex With Ubiquitin. Rdc Refined" . . . . . 100.00 52 100.00 100.00 4.66e-29 . . . . 15591 1 7 no PDB 2K0B . "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" . . . . . 100.00 52 100.00 100.00 4.66e-29 . . . . 15591 1 8 no PDB 2KNV . "Nmr Dimer Structure Of The Uba Domain Of P62 (Sqstm1)" . . . . . 100.00 52 100.00 100.00 4.66e-29 . . . . 15591 1 9 no PDB 2RRU . "Solution Structure Of The Uba Omain Of P62 And Its Interaction With Ubiquitin" . . . . . 92.31 53 100.00 100.00 1.58e-25 . . . . 15591 1 10 no PDB 3B0F . "Crystal Structure Of The Uba Domain Of P62 And Its Interaction With Ubiquitin" . . . . . 92.31 53 100.00 100.00 1.58e-25 . . . . 15591 1 11 no DBJ BAC26183 . "unnamed protein product [Mus musculus]" . . . . . 92.31 404 100.00 100.00 1.17e-23 . . . . 15591 1 12 no DBJ BAG35358 . "unnamed protein product [Homo sapiens]" . . . . . 96.15 440 100.00 100.00 1.79e-25 . . . . 15591 1 13 no DBJ BAG53577 . "unnamed protein product [Homo sapiens]" . . . . . 96.15 356 100.00 100.00 1.42e-25 . . . . 15591 1 14 no DBJ BAG65614 . "unnamed protein product [Homo sapiens]" . . . . . 96.15 296 100.00 100.00 7.77e-26 . . . . 15591 1 15 no DBJ BAI46491 . "sequestosome 1 [synthetic construct]" . . . . . 96.15 440 100.00 100.00 1.79e-25 . . . . 15591 1 16 no EMBL CAA69642 . "PKC-zeta-interacting protein (ZIP) [Rattus norvegicus]" . . . . . 96.15 439 100.00 100.00 2.01e-25 . . . . 15591 1 17 no EMBL CAH90955 . "hypothetical protein [Pongo abelii]" . . . . . 96.15 440 98.00 98.00 1.01e-23 . . . . 15591 1 18 no GB AAA93299 . "p60 [Homo sapiens]" . . . . . 96.15 440 100.00 100.00 1.81e-25 . . . . 15591 1 19 no GB AAB02908 . "STONE14 [Mus musculus]" . . . . . 96.15 442 100.00 100.00 2.05e-25 . . . . 15591 1 20 no GB AAB17127 . "oxidative stress-induced protein [Mus musculus]" . . . . . 96.15 442 100.00 100.00 2.05e-25 . . . . 15591 1 21 no GB AAC50535 . "phosphotyrosine independent ligand p62B for the Lck SH2 domain B-cell isoform, partial [Homo sapiens]" . . . . . 96.15 420 100.00 100.00 1.75e-25 . . . . 15591 1 22 no GB AAC52070 . "phosphotyrosine independent ligand for the Lck SH2 domain p62 [Homo sapiens]" . . . . . 96.15 440 100.00 100.00 1.79e-25 . . . . 15591 1 23 no REF NP_001125548 . "sequestosome-1 [Pongo abelii]" . . . . . 96.15 440 98.00 98.00 1.01e-23 . . . . 15591 1 24 no REF NP_001135770 . "sequestosome-1 isoform 2 [Homo sapiens]" . . . . . 96.15 356 100.00 100.00 1.42e-25 . . . . 15591 1 25 no REF NP_001135771 . "sequestosome-1 isoform 2 [Homo sapiens]" . . . . . 96.15 356 100.00 100.00 1.42e-25 . . . . 15591 1 26 no REF NP_001156515 . "sequestosome-1 [Ovis aries]" . . . . . 96.15 440 100.00 100.00 2.13e-25 . . . . 15591 1 27 no REF NP_001253287 . "sequestosome-1 [Macaca mulatta]" . . . . . 96.15 439 100.00 100.00 1.95e-25 . . . . 15591 1 28 no SP O08623 . "RecName: Full=Sequestosome-1; AltName: Full=Protein kinase C-zeta-interacting protein; Short=PKC-zeta-interacting protein; AltN" . . . . . 96.15 439 100.00 100.00 2.01e-25 . . . . 15591 1 29 no SP Q13501 . "RecName: Full=Sequestosome-1; AltName: Full=EBI3-associated protein of 60 kDa; Short=EBIAP; Short=p60; AltName: Full=Phosphotyr" . . . . . 96.15 440 100.00 100.00 1.79e-25 . . . . 15591 1 30 no SP Q5RBA5 . "RecName: Full=Sequestosome-1; AltName: Full=Ubiquitin-binding protein p62" . . . . . 96.15 440 98.00 98.00 1.01e-23 . . . . 15591 1 31 no SP Q64337 . "RecName: Full=Sequestosome-1; AltName: Full=STONE14; AltName: Full=Ubiquitin-binding protein p62" . . . . . 96.15 442 100.00 100.00 2.05e-25 . . . . 15591 1 32 no TPG DAA28341 . "TPA: sequestosome 1 [Bos taurus]" . . . . . 96.15 440 100.00 100.00 1.94e-25 . . . . 15591 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'NFkB signalling' 15591 1 'signalling scaffold' 15591 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 . GLY . 15591 1 2 . SER . 15591 1 3 . PRO . 15591 1 4 . PRO . 15591 1 5 . GLU . 15591 1 6 . ALA . 15591 1 7 . ASP . 15591 1 8 . PRO . 15591 1 9 . ARG . 15591 1 10 . LEU . 15591 1 11 . ILE . 15591 1 12 . GLU . 15591 1 13 . SER . 15591 1 14 . LEU . 15591 1 15 . SER . 15591 1 16 . GLN . 15591 1 17 . MET . 15591 1 18 . LEU . 15591 1 19 . SER . 15591 1 20 . MET . 15591 1 21 . GLY . 15591 1 22 . PHE . 15591 1 23 . SER . 15591 1 24 . ASP . 15591 1 25 . GLU . 15591 1 26 . GLY . 15591 1 27 . GLY . 15591 1 28 . TRP . 15591 1 29 . LEU . 15591 1 30 . THR . 15591 1 31 . ARG . 15591 1 32 . LEU . 15591 1 33 . LEU . 15591 1 34 . GLN . 15591 1 35 . THR . 15591 1 36 . LYS . 15591 1 37 . ASN . 15591 1 38 . TYR . 15591 1 39 . ASP . 15591 1 40 . ILE . 15591 1 41 . GLY . 15591 1 42 . ALA . 15591 1 43 . ALA . 15591 1 44 . LEU . 15591 1 45 . ASP . 15591 1 46 . THR . 15591 1 47 . ILE . 15591 1 48 . GLN . 15591 1 49 . TYR . 15591 1 50 . SER . 15591 1 51 . LYS . 15591 1 52 . HIS . 15591 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 15591 1 . SER 2 2 15591 1 . PRO 3 3 15591 1 . PRO 4 4 15591 1 . GLU 5 5 15591 1 . ALA 6 6 15591 1 . ASP 7 7 15591 1 . PRO 8 8 15591 1 . ARG 9 9 15591 1 . LEU 10 10 15591 1 . ILE 11 11 15591 1 . GLU 12 12 15591 1 . SER 13 13 15591 1 . LEU 14 14 15591 1 . SER 15 15 15591 1 . GLN 16 16 15591 1 . MET 17 17 15591 1 . LEU 18 18 15591 1 . SER 19 19 15591 1 . MET 20 20 15591 1 . GLY 21 21 15591 1 . PHE 22 22 15591 1 . SER 23 23 15591 1 . ASP 24 24 15591 1 . GLU 25 25 15591 1 . GLY 26 26 15591 1 . GLY 27 27 15591 1 . TRP 28 28 15591 1 . LEU 29 29 15591 1 . THR 30 30 15591 1 . ARG 31 31 15591 1 . LEU 32 32 15591 1 . LEU 33 33 15591 1 . GLN 34 34 15591 1 . THR 35 35 15591 1 . LYS 36 36 15591 1 . ASN 37 37 15591 1 . TYR 38 38 15591 1 . ASP 39 39 15591 1 . ILE 40 40 15591 1 . GLY 41 41 15591 1 . ALA 42 42 15591 1 . ALA 43 43 15591 1 . LEU 44 44 15591 1 . ASP 45 45 15591 1 . THR 46 46 15591 1 . ILE 47 47 15591 1 . GLN 48 48 15591 1 . TYR 49 49 15591 1 . SER 50 50 15591 1 . LYS 51 51 15591 1 . HIS 52 52 15591 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 15591 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 9606 organism . 'Homo sapiens' . . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . SQSTM1 . . . . 15591 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 15591 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 (DE3) . . . . . . . . . . . . . . pGEX-4T-1 . . . . . . 15591 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15591 _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-100% 13C; U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 15591 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15591 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15591 1 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 15591 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15591 1 6 H2O . . . . . . . 90 . . % . . . . 15591 1 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15591 _Sample.ID 2 _Sample.Type gel _Sample.Sub_type . _Sample.Details '5% Polyacrylamide gel' _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-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 15591 2 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15591 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15591 2 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 15591 2 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15591 2 6 H2O . . . . . . . 90 . . % . . . . 15591 2 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15591 _Sample.ID 3 _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-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 15591 3 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15591 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15591 3 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 15591 3 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15591 3 6 H2O . . . . . . . 90 . . % . . . . 15591 3 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 15591 _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 . pH 15591 1 pressure 1 . atm 15591 1 temperature 298 . K 15591 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15591 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.14 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15591 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15591 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15591 _Software.ID 2 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15591 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15591 2 processing 15591 2 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 15591 _Software.ID 3 _Software.Name CcpNMR _Software.Version 1.0.10 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 15591 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15591 3 'data analysis' 15591 3 'peak picking' 15591 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 15591 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 15591 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 15591 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15591 _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 15591 _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 . . . 15591 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 15591 _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 . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 9 '3D HNCO' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 10 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 1 11 '2D 1H-15N HSQC-IPAP' no . . . . . . . . . . 2 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15591 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 15591 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15591 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15591 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15591 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 15591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15591 1 2 '3D 1H-15N TOCSY' . . . 15591 1 3 '3D 1H-15N NOESY' . . . 15591 1 4 '2D 1H-13C HSQC' . . . 15591 1 5 '3D HNCACB' . . . 15591 1 6 '3D CBCA(CO)NH' . . . 15591 1 7 '3D HCCH-TOCSY' . . . 15591 1 8 '3D 1H-13C NOESY' . . . 15591 1 9 '3D HNCO' . . . 15591 1 10 '3D HN(CA)CO' . . . 15591 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 3 $CcpNMR . . 15591 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 1 1 GLY HA2 H 1 3.867 0.000 . 1 . . . . 1 GLY HA2 . 15591 1 2 . 1 1 1 1 GLY CA C 13 43.484 0.000 . 1 . . . . 1 GLY CA . 15591 1 3 . 1 1 2 2 SER HA H 1 4.826 0.002 . 1 . . . . 2 SER HA . 15591 1 4 . 1 1 2 2 SER HB2 H 1 3.794 0.032 . 2 . . . . 2 SER HB2 . 15591 1 5 . 1 1 2 2 SER HB3 H 1 3.906 0.002 . 2 . . . . 2 SER HB3 . 15591 1 6 . 1 1 2 2 SER CA C 13 56.688 0.031 . 1 . . . . 2 SER CA . 15591 1 7 . 1 1 2 2 SER CB C 13 62.999 0.024 . 1 . . . . 2 SER CB . 15591 1 8 . 1 1 3 3 PRO HA H 1 4.749 0.007 . 1 . . . . 3 PRO HA . 15591 1 9 . 1 1 3 3 PRO HB2 H 1 1.970 0.014 . 2 . . . . 3 PRO HB2 . 15591 1 10 . 1 1 3 3 PRO HB3 H 1 2.381 0.018 . 2 . . . . 3 PRO HB3 . 15591 1 11 . 1 1 3 3 PRO HD2 H 1 3.828 0.008 . 2 . . . . 3 PRO HD2 . 15591 1 12 . 1 1 3 3 PRO HD3 H 1 3.950 0.004 . 2 . . . . 3 PRO HD3 . 15591 1 13 . 1 1 3 3 PRO HG2 H 1 2.060 0.009 . 1 . . . . 3 PRO HG2 . 15591 1 14 . 1 1 3 3 PRO CA C 13 61.476 0.067 . 1 . . . . 3 PRO CA . 15591 1 15 . 1 1 3 3 PRO CB C 13 31.354 0.581 . 1 . . . . 3 PRO CB . 15591 1 16 . 1 1 3 3 PRO CD C 13 50.894 0.171 . 1 . . . . 3 PRO CD . 15591 1 17 . 1 1 3 3 PRO CG C 13 27.314 0.275 . 1 . . . . 3 PRO CG . 15591 1 18 . 1 1 4 4 PRO HA H 1 4.416 0.006 . 1 . . . . 4 PRO HA . 15591 1 19 . 1 1 4 4 PRO HB2 H 1 1.943 0.010 . 2 . . . . 4 PRO HB2 . 15591 1 20 . 1 1 4 4 PRO HB3 H 1 2.342 0.032 . 2 . . . . 4 PRO HB3 . 15591 1 21 . 1 1 4 4 PRO HD2 H 1 3.739 0.028 . 2 . . . . 4 PRO HD2 . 15591 1 22 . 1 1 4 4 PRO HD3 H 1 3.883 0.006 . 2 . . . . 4 PRO HD3 . 15591 1 23 . 1 1 4 4 PRO HG2 H 1 2.061 0.003 . 1 . . . . 4 PRO HG2 . 15591 1 24 . 1 1 4 4 PRO C C 13 177.171 0.000 . 1 . . . . 4 PRO C . 15591 1 25 . 1 1 4 4 PRO CA C 13 63.211 0.136 . 1 . . . . 4 PRO CA . 15591 1 26 . 1 1 4 4 PRO CB C 13 31.682 0.366 . 1 . . . . 4 PRO CB . 15591 1 27 . 1 1 4 4 PRO CD C 13 50.338 0.285 . 1 . . . . 4 PRO CD . 15591 1 28 . 1 1 4 4 PRO CG C 13 27.249 0.096 . 1 . . . . 4 PRO CG . 15591 1 29 . 1 1 5 5 GLU H H 1 8.571 0.005 . 1 . . . . 5 GLU H . 15591 1 30 . 1 1 5 5 GLU HA H 1 4.209 0.002 . 1 . . . . 5 GLU HA . 15591 1 31 . 1 1 5 5 GLU HB2 H 1 1.942 0.006 . 2 . . . . 5 GLU HB2 . 15591 1 32 . 1 1 5 5 GLU HB3 H 1 2.039 0.009 . 2 . . . . 5 GLU HB3 . 15591 1 33 . 1 1 5 5 GLU HG2 H 1 2.288 0.009 . 1 . . . . 5 GLU HG2 . 15591 1 34 . 1 1 5 5 GLU C C 13 176.172 0.113 . 1 . . . . 5 GLU C . 15591 1 35 . 1 1 5 5 GLU CA C 13 56.520 0.076 . 1 . . . . 5 GLU CA . 15591 1 36 . 1 1 5 5 GLU CB C 13 29.828 0.171 . 1 . . . . 5 GLU CB . 15591 1 37 . 1 1 5 5 GLU CG C 13 36.220 0.000 . 1 . . . . 5 GLU CG . 15591 1 38 . 1 1 5 5 GLU N N 15 120.167 0.092 . 1 . . . . 5 GLU N . 15591 1 39 . 1 1 6 6 ALA H H 1 8.151 0.009 . 1 . . . . 6 ALA H . 15591 1 40 . 1 1 6 6 ALA HA H 1 4.301 0.003 . 1 . . . . 6 ALA HA . 15591 1 41 . 1 1 6 6 ALA HB1 H 1 1.325 0.008 . 1 . . . . 6 ALA HB1 . 15591 1 42 . 1 1 6 6 ALA HB2 H 1 1.325 0.008 . 1 . . . . 6 ALA HB2 . 15591 1 43 . 1 1 6 6 ALA HB3 H 1 1.325 0.008 . 1 . . . . 6 ALA HB3 . 15591 1 44 . 1 1 6 6 ALA C C 13 176.743 0.189 . 1 . . . . 6 ALA C . 15591 1 45 . 1 1 6 6 ALA CA C 13 51.482 0.144 . 1 . . . . 6 ALA CA . 15591 1 46 . 1 1 6 6 ALA CB C 13 19.509 0.240 . 1 . . . . 6 ALA CB . 15591 1 47 . 1 1 6 6 ALA N N 15 124.437 0.077 . 1 . . . . 6 ALA N . 15591 1 48 . 1 1 7 7 ASP H H 1 8.298 0.013 . 1 . . . . 7 ASP H . 15591 1 49 . 1 1 7 7 ASP HA H 1 4.736 0.008 . 1 . . . . 7 ASP HA . 15591 1 50 . 1 1 7 7 ASP HB2 H 1 2.594 0.008 . 1 . . . . 7 ASP HB2 . 15591 1 51 . 1 1 7 7 ASP C C 13 175.962 0.000 . 1 . . . . 7 ASP C . 15591 1 52 . 1 1 7 7 ASP CA C 13 51.861 0.135 . 1 . . . . 7 ASP CA . 15591 1 53 . 1 1 7 7 ASP CB C 13 42.560 0.232 . 1 . . . . 7 ASP CB . 15591 1 54 . 1 1 7 7 ASP N N 15 123.102 0.066 . 1 . . . . 7 ASP N . 15591 1 55 . 1 1 8 8 PRO HA H 1 4.215 0.005 . 1 . . . . 8 PRO HA . 15591 1 56 . 1 1 8 8 PRO HB2 H 1 1.962 0.012 . 2 . . . . 8 PRO HB2 . 15591 1 57 . 1 1 8 8 PRO HB3 H 1 2.384 0.011 . 2 . . . . 8 PRO HB3 . 15591 1 58 . 1 1 8 8 PRO HD2 H 1 3.691 0.007 . 2 . . . . 8 PRO HD2 . 15591 1 59 . 1 1 8 8 PRO HD3 H 1 3.823 0.006 . 2 . . . . 8 PRO HD3 . 15591 1 60 . 1 1 8 8 PRO HG2 H 1 2.059 0.008 . 1 . . . . 8 PRO HG2 . 15591 1 61 . 1 1 8 8 PRO C C 13 178.810 0.000 . 1 . . . . 8 PRO C . 15591 1 62 . 1 1 8 8 PRO CA C 13 64.888 0.111 . 1 . . . . 8 PRO CA . 15591 1 63 . 1 1 8 8 PRO CB C 13 31.863 0.211 . 1 . . . . 8 PRO CB . 15591 1 64 . 1 1 8 8 PRO CD C 13 50.751 0.226 . 1 . . . . 8 PRO CD . 15591 1 65 . 1 1 8 8 PRO CG C 13 27.513 0.112 . 1 . . . . 8 PRO CG . 15591 1 66 . 1 1 9 9 ARG H H 1 8.742 0.010 . 1 . . . . 9 ARG H . 15591 1 67 . 1 1 9 9 ARG HA H 1 4.004 0.005 . 1 . . . . 9 ARG HA . 15591 1 68 . 1 1 9 9 ARG HB2 H 1 1.097 0.014 . 2 . . . . 9 ARG HB2 . 15591 1 69 . 1 1 9 9 ARG HB3 H 1 1.402 0.011 . 2 . . . . 9 ARG HB3 . 15591 1 70 . 1 1 9 9 ARG HD2 H 1 3.128 0.029 . 2 . . . . 9 ARG HD2 . 15591 1 71 . 1 1 9 9 ARG HD3 H 1 3.288 0.002 . 2 . . . . 9 ARG HD3 . 15591 1 72 . 1 1 9 9 ARG HE H 1 7.502 0.001 . 1 . . . . 9 ARG HE . 15591 1 73 . 1 1 9 9 ARG HG2 H 1 1.636 0.015 . 1 . . . . 9 ARG HG2 . 15591 1 74 . 1 1 9 9 ARG C C 13 180.053 0.226 . 1 . . . . 9 ARG C . 15591 1 75 . 1 1 9 9 ARG CA C 13 58.086 0.016 . 1 . . . . 9 ARG CA . 15591 1 76 . 1 1 9 9 ARG CB C 13 29.791 0.180 . 1 . . . . 9 ARG CB . 15591 1 77 . 1 1 9 9 ARG CD C 13 43.371 0.302 . 1 . . . . 9 ARG CD . 15591 1 78 . 1 1 9 9 ARG CG C 13 26.510 0.260 . 1 . . . . 9 ARG CG . 15591 1 79 . 1 1 9 9 ARG N N 15 117.067 0.065 . 1 . . . . 9 ARG N . 15591 1 80 . 1 1 9 9 ARG NE N 15 124.722 0.041 . 1 . . . . 9 ARG NE . 15591 1 81 . 1 1 10 10 LEU H H 1 7.290 0.007 . 1 . . . . 10 LEU H . 15591 1 82 . 1 1 10 10 LEU HA H 1 3.885 0.011 . 1 . . . . 10 LEU HA . 15591 1 83 . 1 1 10 10 LEU HB2 H 1 1.505 0.007 . 2 . . . . 10 LEU HB2 . 15591 1 84 . 1 1 10 10 LEU HB3 H 1 2.062 0.003 . 2 . . . . 10 LEU HB3 . 15591 1 85 . 1 1 10 10 LEU HD11 H 1 1.078 0.023 . 2 . . . . 10 LEU HD11 . 15591 1 86 . 1 1 10 10 LEU HD12 H 1 1.078 0.023 . 2 . . . . 10 LEU HD12 . 15591 1 87 . 1 1 10 10 LEU HD13 H 1 1.078 0.023 . 2 . . . . 10 LEU HD13 . 15591 1 88 . 1 1 10 10 LEU HD21 H 1 1.095 0.010 . 2 . . . . 10 LEU HD21 . 15591 1 89 . 1 1 10 10 LEU HD22 H 1 1.095 0.010 . 2 . . . . 10 LEU HD22 . 15591 1 90 . 1 1 10 10 LEU HD23 H 1 1.095 0.010 . 2 . . . . 10 LEU HD23 . 15591 1 91 . 1 1 10 10 LEU HG H 1 1.590 0.017 . 1 . . . . 10 LEU HG . 15591 1 92 . 1 1 10 10 LEU C C 13 177.150 0.000 . 1 . . . . 10 LEU C . 15591 1 93 . 1 1 10 10 LEU CA C 13 57.535 0.208 . 1 . . . . 10 LEU CA . 15591 1 94 . 1 1 10 10 LEU CB C 13 40.286 0.139 . 1 . . . . 10 LEU CB . 15591 1 95 . 1 1 10 10 LEU CD1 C 13 23.128 0.194 . 2 . . . . 10 LEU CD1 . 15591 1 96 . 1 1 10 10 LEU CD2 C 13 25.997 0.237 . 2 . . . . 10 LEU CD2 . 15591 1 97 . 1 1 10 10 LEU CG C 13 27.483 0.162 . 1 . . . . 10 LEU CG . 15591 1 98 . 1 1 10 10 LEU N N 15 121.269 0.098 . 1 . . . . 10 LEU N . 15591 1 99 . 1 1 11 11 ILE H H 1 7.418 0.006 . 1 . . . . 11 ILE H . 15591 1 100 . 1 1 11 11 ILE HA H 1 3.588 0.010 . 1 . . . . 11 ILE HA . 15591 1 101 . 1 1 11 11 ILE HB H 1 1.883 0.008 . 1 . . . . 11 ILE HB . 15591 1 102 . 1 1 11 11 ILE HD11 H 1 0.783 0.011 . 1 . . . . 11 ILE HD11 . 15591 1 103 . 1 1 11 11 ILE HD12 H 1 0.783 0.011 . 1 . . . . 11 ILE HD12 . 15591 1 104 . 1 1 11 11 ILE HD13 H 1 0.783 0.011 . 1 . . . . 11 ILE HD13 . 15591 1 105 . 1 1 11 11 ILE HG12 H 1 1.252 0.013 . 2 . . . . 11 ILE HG12 . 15591 1 106 . 1 1 11 11 ILE HG13 H 1 1.489 0.007 . 2 . . . . 11 ILE HG13 . 15591 1 107 . 1 1 11 11 ILE HG21 H 1 0.913 0.010 . 1 . . . . 11 ILE HG21 . 15591 1 108 . 1 1 11 11 ILE HG22 H 1 0.913 0.010 . 1 . . . . 11 ILE HG22 . 15591 1 109 . 1 1 11 11 ILE HG23 H 1 0.913 0.010 . 1 . . . . 11 ILE HG23 . 15591 1 110 . 1 1 11 11 ILE C C 13 179.506 0.260 . 1 . . . . 11 ILE C . 15591 1 111 . 1 1 11 11 ILE CA C 13 64.085 0.046 . 1 . . . . 11 ILE CA . 15591 1 112 . 1 1 11 11 ILE CB C 13 37.269 0.197 . 1 . . . . 11 ILE CB . 15591 1 113 . 1 1 11 11 ILE CD1 C 13 11.587 0.067 . 1 . . . . 11 ILE CD1 . 15591 1 114 . 1 1 11 11 ILE CG1 C 13 28.306 0.298 . 1 . . . . 11 ILE CG1 . 15591 1 115 . 1 1 11 11 ILE CG2 C 13 16.964 0.059 . 1 . . . . 11 ILE CG2 . 15591 1 116 . 1 1 11 11 ILE N N 15 117.340 0.099 . 1 . . . . 11 ILE N . 15591 1 117 . 1 1 12 12 GLU H H 1 7.896 0.005 . 1 . . . . 12 GLU H . 15591 1 118 . 1 1 12 12 GLU HA H 1 4.141 0.006 . 1 . . . . 12 GLU HA . 15591 1 119 . 1 1 12 12 GLU HB2 H 1 2.026 0.010 . 2 . . . . 12 GLU HB2 . 15591 1 120 . 1 1 12 12 GLU HB3 H 1 2.067 0.023 . 2 . . . . 12 GLU HB3 . 15591 1 121 . 1 1 12 12 GLU HG2 H 1 2.298 0.007 . 1 . . . . 12 GLU HG2 . 15591 1 122 . 1 1 12 12 GLU C C 13 179.262 0.253 . 1 . . . . 12 GLU C . 15591 1 123 . 1 1 12 12 GLU CA C 13 59.180 0.145 . 1 . . . . 12 GLU CA . 15591 1 124 . 1 1 12 12 GLU CB C 13 29.752 0.273 . 1 . . . . 12 GLU CB . 15591 1 125 . 1 1 12 12 GLU CG C 13 35.763 0.120 . 1 . . . . 12 GLU CG . 15591 1 126 . 1 1 12 12 GLU N N 15 119.142 0.098 . 1 . . . . 12 GLU N . 15591 1 127 . 1 1 13 13 SER H H 1 7.939 0.002 . 1 . . . . 13 SER H . 15591 1 128 . 1 1 13 13 SER HA H 1 4.259 0.004 . 1 . . . . 13 SER HA . 15591 1 129 . 1 1 13 13 SER HB2 H 1 3.877 0.018 . 2 . . . . 13 SER HB2 . 15591 1 130 . 1 1 13 13 SER HB3 H 1 3.988 0.027 . 2 . . . . 13 SER HB3 . 15591 1 131 . 1 1 13 13 SER C C 13 176.629 0.000 . 1 . . . . 13 SER C . 15591 1 132 . 1 1 13 13 SER CA C 13 62.367 0.201 . 1 . . . . 13 SER CA . 15591 1 133 . 1 1 13 13 SER CB C 13 62.910 0.170 . 1 . . . . 13 SER CB . 15591 1 134 . 1 1 13 13 SER N N 15 116.264 0.051 . 1 . . . . 13 SER N . 15591 1 135 . 1 1 14 14 LEU H H 1 8.922 0.003 . 1 . . . . 14 LEU H . 15591 1 136 . 1 1 14 14 LEU HA H 1 3.727 0.006 . 1 . . . . 14 LEU HA . 15591 1 137 . 1 1 14 14 LEU HB2 H 1 1.468 0.006 . 2 . . . . 14 LEU HB2 . 15591 1 138 . 1 1 14 14 LEU HB3 H 1 1.667 0.007 . 2 . . . . 14 LEU HB3 . 15591 1 139 . 1 1 14 14 LEU HD11 H 1 0.627 0.020 . 2 . . . . 14 LEU HD11 . 15591 1 140 . 1 1 14 14 LEU HD12 H 1 0.627 0.020 . 2 . . . . 14 LEU HD12 . 15591 1 141 . 1 1 14 14 LEU HD13 H 1 0.627 0.020 . 2 . . . . 14 LEU HD13 . 15591 1 142 . 1 1 14 14 LEU HD21 H 1 0.667 0.023 . 2 . . . . 14 LEU HD21 . 15591 1 143 . 1 1 14 14 LEU HD22 H 1 0.667 0.023 . 2 . . . . 14 LEU HD22 . 15591 1 144 . 1 1 14 14 LEU HD23 H 1 0.667 0.023 . 2 . . . . 14 LEU HD23 . 15591 1 145 . 1 1 14 14 LEU HG H 1 1.460 0.011 . 1 . . . . 14 LEU HG . 15591 1 146 . 1 1 14 14 LEU C C 13 179.308 0.000 . 1 . . . . 14 LEU C . 15591 1 147 . 1 1 14 14 LEU CA C 13 58.320 0.074 . 1 . . . . 14 LEU CA . 15591 1 148 . 1 1 14 14 LEU CB C 13 42.068 0.074 . 1 . . . . 14 LEU CB . 15591 1 149 . 1 1 14 14 LEU CD1 C 13 24.188 0.043 . 2 . . . . 14 LEU CD1 . 15591 1 150 . 1 1 14 14 LEU CD2 C 13 24.619 0.000 . 2 . . . . 14 LEU CD2 . 15591 1 151 . 1 1 14 14 LEU CG C 13 26.852 0.131 . 1 . . . . 14 LEU CG . 15591 1 152 . 1 1 14 14 LEU N N 15 124.137 0.076 . 1 . . . . 14 LEU N . 15591 1 153 . 1 1 15 15 SER H H 1 7.958 0.005 . 1 . . . . 15 SER H . 15591 1 154 . 1 1 15 15 SER HA H 1 4.147 0.006 . 1 . . . . 15 SER HA . 15591 1 155 . 1 1 15 15 SER HB2 H 1 4.051 0.008 . 1 . . . . 15 SER HB2 . 15591 1 156 . 1 1 15 15 SER C C 13 177.814 0.000 . 1 . . . . 15 SER C . 15591 1 157 . 1 1 15 15 SER CA C 13 62.106 0.230 . 1 . . . . 15 SER CA . 15591 1 158 . 1 1 15 15 SER CB C 13 62.504 0.064 . 1 . . . . 15 SER CB . 15591 1 159 . 1 1 15 15 SER N N 15 113.682 0.103 . 1 . . . . 15 SER N . 15591 1 160 . 1 1 16 16 GLN H H 1 7.834 0.004 . 1 . . . . 16 GLN H . 15591 1 161 . 1 1 16 16 GLN HA H 1 4.159 0.009 . 1 . . . . 16 GLN HA . 15591 1 162 . 1 1 16 16 GLN HB2 H 1 2.093 0.009 . 2 . . . . 16 GLN HB2 . 15591 1 163 . 1 1 16 16 GLN HB3 H 1 2.272 0.013 . 2 . . . . 16 GLN HB3 . 15591 1 164 . 1 1 16 16 GLN HE21 H 1 6.804 0.001 . 1 . . . . 16 GLN HE21 . 15591 1 165 . 1 1 16 16 GLN HE22 H 1 7.443 0.004 . 1 . . . . 16 GLN HE22 . 15591 1 166 . 1 1 16 16 GLN HG2 H 1 2.427 0.006 . 2 . . . . 16 GLN HG2 . 15591 1 167 . 1 1 16 16 GLN HG3 H 1 2.555 0.005 . 2 . . . . 16 GLN HG3 . 15591 1 168 . 1 1 16 16 GLN C C 13 179.974 0.167 . 1 . . . . 16 GLN C . 15591 1 169 . 1 1 16 16 GLN CA C 13 59.027 0.147 . 1 . . . . 16 GLN CA . 15591 1 170 . 1 1 16 16 GLN CB C 13 28.304 0.164 . 1 . . . . 16 GLN CB . 15591 1 171 . 1 1 16 16 GLN CG C 13 32.712 0.054 . 1 . . . . 16 GLN CG . 15591 1 172 . 1 1 16 16 GLN N N 15 120.928 0.061 . 1 . . . . 16 GLN N . 15591 1 173 . 1 1 16 16 GLN NE2 N 15 111.086 0.084 . 1 . . . . 16 GLN NE2 . 15591 1 174 . 1 1 17 17 MET H H 1 8.176 0.004 . 1 . . . . 17 MET H . 15591 1 175 . 1 1 17 17 MET HA H 1 4.457 0.007 . 1 . . . . 17 MET HA . 15591 1 176 . 1 1 17 17 MET HB2 H 1 1.937 0.005 . 2 . . . . 17 MET HB2 . 15591 1 177 . 1 1 17 17 MET HB3 H 1 2.099 0.006 . 2 . . . . 17 MET HB3 . 15591 1 178 . 1 1 17 17 MET HE1 H 1 1.195 0.008 . 1 . . . . 17 MET HE1 . 15591 1 179 . 1 1 17 17 MET HE2 H 1 1.195 0.008 . 1 . . . . 17 MET HE2 . 15591 1 180 . 1 1 17 17 MET HE3 H 1 1.195 0.008 . 1 . . . . 17 MET HE3 . 15591 1 181 . 1 1 17 17 MET HG2 H 1 2.458 0.023 . 2 . . . . 17 MET HG2 . 15591 1 182 . 1 1 17 17 MET HG3 H 1 2.551 0.006 . 2 . . . . 17 MET HG3 . 15591 1 183 . 1 1 17 17 MET C C 13 179.920 0.255 . 1 . . . . 17 MET C . 15591 1 184 . 1 1 17 17 MET CA C 13 58.879 0.253 . 1 . . . . 17 MET CA . 15591 1 185 . 1 1 17 17 MET CB C 13 31.861 0.132 . 1 . . . . 17 MET CB . 15591 1 186 . 1 1 17 17 MET CE C 13 16.757 0.082 . 1 . . . . 17 MET CE . 15591 1 187 . 1 1 17 17 MET CG C 13 32.074 0.159 . 1 . . . . 17 MET CG . 15591 1 188 . 1 1 17 17 MET N N 15 118.418 0.054 . 1 . . . . 17 MET N . 15591 1 189 . 1 1 18 18 LEU H H 1 9.066 0.006 . 1 . . . . 18 LEU H . 15591 1 190 . 1 1 18 18 LEU HA H 1 4.566 0.005 . 1 . . . . 18 LEU HA . 15591 1 191 . 1 1 18 18 LEU HB2 H 1 1.785 0.027 . 2 . . . . 18 LEU HB2 . 15591 1 192 . 1 1 18 18 LEU HB3 H 1 1.843 0.022 . 2 . . . . 18 LEU HB3 . 15591 1 193 . 1 1 18 18 LEU HD11 H 1 0.840 0.008 . 2 . . . . 18 LEU HD11 . 15591 1 194 . 1 1 18 18 LEU HD12 H 1 0.840 0.008 . 2 . . . . 18 LEU HD12 . 15591 1 195 . 1 1 18 18 LEU HD13 H 1 0.840 0.008 . 2 . . . . 18 LEU HD13 . 15591 1 196 . 1 1 18 18 LEU HD21 H 1 0.851 0.008 . 2 . . . . 18 LEU HD21 . 15591 1 197 . 1 1 18 18 LEU HD22 H 1 0.851 0.008 . 2 . . . . 18 LEU HD22 . 15591 1 198 . 1 1 18 18 LEU HD23 H 1 0.851 0.008 . 2 . . . . 18 LEU HD23 . 15591 1 199 . 1 1 18 18 LEU HG H 1 1.800 0.008 . 1 . . . . 18 LEU HG . 15591 1 200 . 1 1 18 18 LEU C C 13 182.335 0.000 . 1 . . . . 18 LEU C . 15591 1 201 . 1 1 18 18 LEU CA C 13 58.059 0.222 . 1 . . . . 18 LEU CA . 15591 1 202 . 1 1 18 18 LEU CB C 13 40.553 0.192 . 1 . . . . 18 LEU CB . 15591 1 203 . 1 1 18 18 LEU CD1 C 13 24.063 0.082 . 2 . . . . 18 LEU CD1 . 15591 1 204 . 1 1 18 18 LEU CD2 C 13 24.077 0.000 . 2 . . . . 18 LEU CD2 . 15591 1 205 . 1 1 18 18 LEU CG C 13 27.472 0.135 . 1 . . . . 18 LEU CG . 15591 1 206 . 1 1 18 18 LEU N N 15 124.499 0.083 . 1 . . . . 18 LEU N . 15591 1 207 . 1 1 19 19 SER H H 1 7.849 0.004 . 1 . . . . 19 SER H . 15591 1 208 . 1 1 19 19 SER HA H 1 4.380 0.008 . 1 . . . . 19 SER HA . 15591 1 209 . 1 1 19 19 SER HB2 H 1 4.094 0.018 . 1 . . . . 19 SER HB2 . 15591 1 210 . 1 1 19 19 SER C C 13 175.295 0.000 . 1 . . . . 19 SER C . 15591 1 211 . 1 1 19 19 SER CA C 13 61.417 0.073 . 1 . . . . 19 SER CA . 15591 1 212 . 1 1 19 19 SER CB C 13 63.115 0.248 . 1 . . . . 19 SER CB . 15591 1 213 . 1 1 19 19 SER N N 15 116.388 0.134 . 1 . . . . 19 SER N . 15591 1 214 . 1 1 20 20 MET H H 1 7.468 0.006 . 1 . . . . 20 MET H . 15591 1 215 . 1 1 20 20 MET HA H 1 4.484 0.014 . 1 . . . . 20 MET HA . 15591 1 216 . 1 1 20 20 MET HB2 H 1 2.476 0.020 . 2 . . . . 20 MET HB2 . 15591 1 217 . 1 1 20 20 MET HB3 H 1 2.546 0.016 . 2 . . . . 20 MET HB3 . 15591 1 218 . 1 1 20 20 MET HE1 H 1 2.143 0.011 . 1 . . . . 20 MET HE1 . 15591 1 219 . 1 1 20 20 MET HE2 H 1 2.143 0.011 . 1 . . . . 20 MET HE2 . 15591 1 220 . 1 1 20 20 MET HE3 H 1 2.143 0.011 . 1 . . . . 20 MET HE3 . 15591 1 221 . 1 1 20 20 MET HG2 H 1 2.706 0.011 . 2 . . . . 20 MET HG2 . 15591 1 222 . 1 1 20 20 MET HG3 H 1 2.886 0.011 . 2 . . . . 20 MET HG3 . 15591 1 223 . 1 1 20 20 MET C C 13 176.012 0.108 . 1 . . . . 20 MET C . 15591 1 224 . 1 1 20 20 MET CA C 13 56.235 0.240 . 1 . . . . 20 MET CA . 15591 1 225 . 1 1 20 20 MET CB C 13 34.060 0.352 . 1 . . . . 20 MET CB . 15591 1 226 . 1 1 20 20 MET CE C 13 17.480 0.000 . 1 . . . . 20 MET CE . 15591 1 227 . 1 1 20 20 MET CG C 13 32.345 0.211 . 1 . . . . 20 MET CG . 15591 1 228 . 1 1 20 20 MET N N 15 118.770 0.098 . 1 . . . . 20 MET N . 15591 1 229 . 1 1 21 21 GLY H H 1 7.953 0.004 . 1 . . . . 21 GLY H . 15591 1 230 . 1 1 21 21 GLY HA2 H 1 3.720 0.008 . 2 . . . . 21 GLY HA2 . 15591 1 231 . 1 1 21 21 GLY HA3 H 1 4.202 0.007 . 2 . . . . 21 GLY HA3 . 15591 1 232 . 1 1 21 21 GLY C C 13 174.523 0.000 . 1 . . . . 21 GLY C . 15591 1 233 . 1 1 21 21 GLY CA C 13 44.990 0.096 . 1 . . . . 21 GLY CA . 15591 1 234 . 1 1 21 21 GLY N N 15 106.010 0.088 . 1 . . . . 21 GLY N . 15591 1 235 . 1 1 22 22 PHE H H 1 7.552 0.006 . 1 . . . . 22 PHE H . 15591 1 236 . 1 1 22 22 PHE HA H 1 5.045 0.011 . 1 . . . . 22 PHE HA . 15591 1 237 . 1 1 22 22 PHE HB2 H 1 2.598 0.009 . 2 . . . . 22 PHE HB2 . 15591 1 238 . 1 1 22 22 PHE HB3 H 1 3.211 0.007 . 2 . . . . 22 PHE HB3 . 15591 1 239 . 1 1 22 22 PHE HD1 H 1 7.680 0.011 . 3 . . . . 22 PHE HD1 . 15591 1 240 . 1 1 22 22 PHE HD2 H 1 7.680 0.011 . 3 . . . . 22 PHE HD2 . 15591 1 241 . 1 1 22 22 PHE HE1 H 1 7.126 0.007 . 3 . . . . 22 PHE HE1 . 15591 1 242 . 1 1 22 22 PHE HE2 H 1 7.126 0.007 . 3 . . . . 22 PHE HE2 . 15591 1 243 . 1 1 22 22 PHE HZ H 1 6.456 0.009 . 1 . . . . 22 PHE HZ . 15591 1 244 . 1 1 22 22 PHE C C 13 173.375 0.000 . 1 . . . . 22 PHE C . 15591 1 245 . 1 1 22 22 PHE CA C 13 58.204 0.110 . 1 . . . . 22 PHE CA . 15591 1 246 . 1 1 22 22 PHE CB C 13 40.218 0.204 . 1 . . . . 22 PHE CB . 15591 1 247 . 1 1 22 22 PHE CD1 C 13 131.648 0.080 . 3 . . . . 22 PHE CD1 . 15591 1 248 . 1 1 22 22 PHE CD2 C 13 131.648 0.080 . 3 . . . . 22 PHE CD2 . 15591 1 249 . 1 1 22 22 PHE CE1 C 13 131.495 0.291 . 3 . . . . 22 PHE CE1 . 15591 1 250 . 1 1 22 22 PHE CE2 C 13 131.495 0.291 . 3 . . . . 22 PHE CE2 . 15591 1 251 . 1 1 22 22 PHE CZ C 13 130.294 0.190 . 1 . . . . 22 PHE CZ . 15591 1 252 . 1 1 22 22 PHE N N 15 118.431 0.070 . 1 . . . . 22 PHE N . 15591 1 253 . 1 1 23 23 SER H H 1 8.506 0.007 . 1 . . . . 23 SER H . 15591 1 254 . 1 1 23 23 SER HA H 1 4.559 0.009 . 1 . . . . 23 SER HA . 15591 1 255 . 1 1 23 23 SER HB2 H 1 4.010 0.005 . 2 . . . . 23 SER HB2 . 15591 1 256 . 1 1 23 23 SER HB3 H 1 4.122 0.012 . 2 . . . . 23 SER HB3 . 15591 1 257 . 1 1 23 23 SER C C 13 171.767 0.135 . 1 . . . . 23 SER C . 15591 1 258 . 1 1 23 23 SER CA C 13 56.830 0.181 . 1 . . . . 23 SER CA . 15591 1 259 . 1 1 23 23 SER CB C 13 64.931 0.094 . 1 . . . . 23 SER CB . 15591 1 260 . 1 1 23 23 SER N N 15 114.987 0.104 . 1 . . . . 23 SER N . 15591 1 261 . 1 1 24 24 ASP H H 1 8.456 0.007 . 1 . . . . 24 ASP H . 15591 1 262 . 1 1 24 24 ASP HA H 1 4.825 0.011 . 1 . . . . 24 ASP HA . 15591 1 263 . 1 1 24 24 ASP HB2 H 1 1.873 0.010 . 2 . . . . 24 ASP HB2 . 15591 1 264 . 1 1 24 24 ASP HB3 H 1 2.609 0.013 . 2 . . . . 24 ASP HB3 . 15591 1 265 . 1 1 24 24 ASP C C 13 178.183 0.232 . 1 . . . . 24 ASP C . 15591 1 266 . 1 1 24 24 ASP CA C 13 52.217 0.370 . 1 . . . . 24 ASP CA . 15591 1 267 . 1 1 24 24 ASP CB C 13 42.107 0.186 . 1 . . . . 24 ASP CB . 15591 1 268 . 1 1 24 24 ASP N N 15 118.581 0.060 . 1 . . . . 24 ASP N . 15591 1 269 . 1 1 25 25 GLU H H 1 9.124 0.027 . 1 . . . . 25 GLU H . 15591 1 270 . 1 1 25 25 GLU HA H 1 4.220 0.014 . 1 . . . . 25 GLU HA . 15591 1 271 . 1 1 25 25 GLU HB2 H 1 2.142 0.014 . 2 . . . . 25 GLU HB2 . 15591 1 272 . 1 1 25 25 GLU HB3 H 1 2.156 0.008 . 2 . . . . 25 GLU HB3 . 15591 1 273 . 1 1 25 25 GLU HG2 H 1 2.415 0.020 . 2 . . . . 25 GLU HG2 . 15591 1 274 . 1 1 25 25 GLU HG3 H 1 2.434 0.013 . 2 . . . . 25 GLU HG3 . 15591 1 275 . 1 1 25 25 GLU C C 13 178.380 0.158 . 1 . . . . 25 GLU C . 15591 1 276 . 1 1 25 25 GLU CA C 13 58.209 0.054 . 1 . . . . 25 GLU CA . 15591 1 277 . 1 1 25 25 GLU CB C 13 29.094 0.252 . 1 . . . . 25 GLU CB . 15591 1 278 . 1 1 25 25 GLU CG C 13 35.990 0.382 . 1 . . . . 25 GLU CG . 15591 1 279 . 1 1 25 25 GLU N N 15 124.770 0.064 . 1 . . . . 25 GLU N . 15591 1 280 . 1 1 26 26 GLY H H 1 8.999 0.007 . 1 . . . . 26 GLY H . 15591 1 281 . 1 1 26 26 GLY HA2 H 1 3.854 0.009 . 2 . . . . 26 GLY HA2 . 15591 1 282 . 1 1 26 26 GLY HA3 H 1 4.414 0.018 . 2 . . . . 26 GLY HA3 . 15591 1 283 . 1 1 26 26 GLY C C 13 175.532 0.120 . 1 . . . . 26 GLY C . 15591 1 284 . 1 1 26 26 GLY CA C 13 45.977 0.175 . 1 . . . . 26 GLY CA . 15591 1 285 . 1 1 26 26 GLY N N 15 112.650 0.057 . 1 . . . . 26 GLY N . 15591 1 286 . 1 1 27 27 GLY H H 1 8.334 0.003 . 1 . . . . 27 GLY H . 15591 1 287 . 1 1 27 27 GLY HA2 H 1 4.009 0.022 . 2 . . . . 27 GLY HA2 . 15591 1 288 . 1 1 27 27 GLY HA3 H 1 4.223 0.028 . 2 . . . . 27 GLY HA3 . 15591 1 289 . 1 1 27 27 GLY C C 13 177.596 0.027 . 1 . . . . 27 GLY C . 15591 1 290 . 1 1 27 27 GLY CA C 13 46.400 0.069 . 1 . . . . 27 GLY CA . 15591 1 291 . 1 1 27 27 GLY N N 15 106.772 0.141 . 1 . . . . 27 GLY N . 15591 1 292 . 1 1 28 28 TRP H H 1 7.325 0.004 . 1 . . . . 28 TRP H . 15591 1 293 . 1 1 28 28 TRP HA H 1 4.158 0.011 . 1 . . . . 28 TRP HA . 15591 1 294 . 1 1 28 28 TRP HB2 H 1 2.938 0.008 . 2 . . . . 28 TRP HB2 . 15591 1 295 . 1 1 28 28 TRP HB3 H 1 4.121 0.012 . 2 . . . . 28 TRP HB3 . 15591 1 296 . 1 1 28 28 TRP HD1 H 1 8.550 0.011 . 1 . . . . 28 TRP HD1 . 15591 1 297 . 1 1 28 28 TRP HE1 H 1 10.157 0.011 . 1 . . . . 28 TRP HE1 . 15591 1 298 . 1 1 28 28 TRP HE3 H 1 7.655 0.009 . 1 . . . . 28 TRP HE3 . 15591 1 299 . 1 1 28 28 TRP HH2 H 1 6.805 0.010 . 1 . . . . 28 TRP HH2 . 15591 1 300 . 1 1 28 28 TRP HZ2 H 1 7.646 0.007 . 1 . . . . 28 TRP HZ2 . 15591 1 301 . 1 1 28 28 TRP HZ3 H 1 6.591 0.017 . 1 . . . . 28 TRP HZ3 . 15591 1 302 . 1 1 28 28 TRP C C 13 174.457 0.018 . 1 . . . . 28 TRP C . 15591 1 303 . 1 1 28 28 TRP CA C 13 60.276 0.127 . 1 . . . . 28 TRP CA . 15591 1 304 . 1 1 28 28 TRP CB C 13 27.977 0.133 . 1 . . . . 28 TRP CB . 15591 1 305 . 1 1 28 28 TRP CD1 C 13 128.139 0.162 . 1 . . . . 28 TRP CD1 . 15591 1 306 . 1 1 28 28 TRP CE3 C 13 120.642 0.203 . 1 . . . . 28 TRP CE3 . 15591 1 307 . 1 1 28 28 TRP CH2 C 13 123.260 0.233 . 1 . . . . 28 TRP CH2 . 15591 1 308 . 1 1 28 28 TRP CZ2 C 13 115.336 0.119 . 1 . . . . 28 TRP CZ2 . 15591 1 309 . 1 1 28 28 TRP CZ3 C 13 121.371 0.410 . 1 . . . . 28 TRP CZ3 . 15591 1 310 . 1 1 28 28 TRP N N 15 120.213 0.097 . 1 . . . . 28 TRP N . 15591 1 311 . 1 1 28 28 TRP NE1 N 15 132.141 0.072 . 1 . . . . 28 TRP NE1 . 15591 1 312 . 1 1 29 29 LEU H H 1 6.946 0.004 . 1 . . . . 29 LEU H . 15591 1 313 . 1 1 29 29 LEU HA H 1 3.229 0.005 . 1 . . . . 29 LEU HA . 15591 1 314 . 1 1 29 29 LEU HB2 H 1 -0.719 0.016 . 2 . . . . 29 LEU HB2 . 15591 1 315 . 1 1 29 29 LEU HB3 H 1 0.958 0.024 . 2 . . . . 29 LEU HB3 . 15591 1 316 . 1 1 29 29 LEU HD11 H 1 0.322 0.013 . 2 . . . . 29 LEU HD11 . 15591 1 317 . 1 1 29 29 LEU HD12 H 1 0.322 0.013 . 2 . . . . 29 LEU HD12 . 15591 1 318 . 1 1 29 29 LEU HD13 H 1 0.322 0.013 . 2 . . . . 29 LEU HD13 . 15591 1 319 . 1 1 29 29 LEU HD21 H 1 0.857 0.013 . 2 . . . . 29 LEU HD21 . 15591 1 320 . 1 1 29 29 LEU HD22 H 1 0.857 0.013 . 2 . . . . 29 LEU HD22 . 15591 1 321 . 1 1 29 29 LEU HD23 H 1 0.857 0.013 . 2 . . . . 29 LEU HD23 . 15591 1 322 . 1 1 29 29 LEU HG H 1 0.269 0.006 . 1 . . . . 29 LEU HG . 15591 1 323 . 1 1 29 29 LEU C C 13 179.216 0.000 . 1 . . . . 29 LEU C . 15591 1 324 . 1 1 29 29 LEU CA C 13 56.385 0.091 . 1 . . . . 29 LEU CA . 15591 1 325 . 1 1 29 29 LEU CB C 13 39.374 0.198 . 1 . . . . 29 LEU CB . 15591 1 326 . 1 1 29 29 LEU CD1 C 13 26.126 0.166 . 2 . . . . 29 LEU CD1 . 15591 1 327 . 1 1 29 29 LEU CD2 C 13 25.968 0.000 . 2 . . . . 29 LEU CD2 . 15591 1 328 . 1 1 29 29 LEU CG C 13 22.074 0.057 . 1 . . . . 29 LEU CG . 15591 1 329 . 1 1 29 29 LEU N N 15 128.340 0.108 . 1 . . . . 29 LEU N . 15591 1 330 . 1 1 30 30 THR H H 1 8.858 0.007 . 1 . . . . 30 THR H . 15591 1 331 . 1 1 30 30 THR HA H 1 3.507 0.005 . 1 . . . . 30 THR HA . 15591 1 332 . 1 1 30 30 THR HB H 1 4.047 0.010 . 1 . . . . 30 THR HB . 15591 1 333 . 1 1 30 30 THR HG21 H 1 1.113 0.007 . 1 . . . . 30 THR HG1 . 15591 1 334 . 1 1 30 30 THR HG22 H 1 1.113 0.007 . 1 . . . . 30 THR HG1 . 15591 1 335 . 1 1 30 30 THR HG23 H 1 1.113 0.007 . 1 . . . . 30 THR HG1 . 15591 1 336 . 1 1 30 30 THR C C 13 176.055 0.000 . 1 . . . . 30 THR C . 15591 1 337 . 1 1 30 30 THR CA C 13 68.968 0.203 . 1 . . . . 30 THR CA . 15591 1 338 . 1 1 30 30 THR CB C 13 67.660 0.281 . 1 . . . . 30 THR CB . 15591 1 339 . 1 1 30 30 THR CG2 C 13 21.190 0.127 . 1 . . . . 30 THR CG2 . 15591 1 340 . 1 1 30 30 THR N N 15 121.036 0.059 . 1 . . . . 30 THR N . 15591 1 341 . 1 1 31 31 ARG H H 1 7.701 0.007 . 1 . . . . 31 ARG H . 15591 1 342 . 1 1 31 31 ARG HA H 1 4.242 0.006 . 1 . . . . 31 ARG HA . 15591 1 343 . 1 1 31 31 ARG HB2 H 1 1.979 0.008 . 2 . . . . 31 ARG HB2 . 15591 1 344 . 1 1 31 31 ARG HB3 H 1 2.133 0.008 . 2 . . . . 31 ARG HB3 . 15591 1 345 . 1 1 31 31 ARG HD2 H 1 3.351 0.008 . 1 . . . . 31 ARG HD2 . 15591 1 346 . 1 1 31 31 ARG HG2 H 1 1.631 0.008 . 1 . . . . 31 ARG HG2 . 15591 1 347 . 1 1 31 31 ARG C C 13 179.335 0.103 . 1 . . . . 31 ARG C . 15591 1 348 . 1 1 31 31 ARG CA C 13 58.197 0.099 . 1 . . . . 31 ARG CA . 15591 1 349 . 1 1 31 31 ARG CB C 13 29.751 0.280 . 1 . . . . 31 ARG CB . 15591 1 350 . 1 1 31 31 ARG CD C 13 42.623 0.117 . 1 . . . . 31 ARG CD . 15591 1 351 . 1 1 31 31 ARG CG C 13 26.722 0.284 . 1 . . . . 31 ARG CG . 15591 1 352 . 1 1 31 31 ARG N N 15 118.178 0.129 . 1 . . . . 31 ARG N . 15591 1 353 . 1 1 32 32 LEU H H 1 8.297 0.009 . 1 . . . . 32 LEU H . 15591 1 354 . 1 1 32 32 LEU HA H 1 3.959 0.007 . 1 . . . . 32 LEU HA . 15591 1 355 . 1 1 32 32 LEU HB2 H 1 1.385 0.028 . 2 . . . . 32 LEU HB2 . 15591 1 356 . 1 1 32 32 LEU HB3 H 1 1.843 0.012 . 2 . . . . 32 LEU HB3 . 15591 1 357 . 1 1 32 32 LEU HD11 H 1 0.174 0.010 . 2 . . . . 32 LEU HD11 . 15591 1 358 . 1 1 32 32 LEU HD12 H 1 0.174 0.010 . 2 . . . . 32 LEU HD12 . 15591 1 359 . 1 1 32 32 LEU HD13 H 1 0.174 0.010 . 2 . . . . 32 LEU HD13 . 15591 1 360 . 1 1 32 32 LEU HD21 H 1 0.347 0.015 . 2 . . . . 32 LEU HD21 . 15591 1 361 . 1 1 32 32 LEU HD22 H 1 0.347 0.015 . 2 . . . . 32 LEU HD22 . 15591 1 362 . 1 1 32 32 LEU HD23 H 1 0.347 0.015 . 2 . . . . 32 LEU HD23 . 15591 1 363 . 1 1 32 32 LEU HG H 1 0.899 0.028 . 1 . . . . 32 LEU HG . 15591 1 364 . 1 1 32 32 LEU C C 13 178.217 0.148 . 1 . . . . 32 LEU C . 15591 1 365 . 1 1 32 32 LEU CA C 13 58.289 0.068 . 1 . . . . 32 LEU CA . 15591 1 366 . 1 1 32 32 LEU CB C 13 40.971 0.110 . 1 . . . . 32 LEU CB . 15591 1 367 . 1 1 32 32 LEU CD1 C 13 21.909 0.053 . 2 . . . . 32 LEU CD1 . 15591 1 368 . 1 1 32 32 LEU CD2 C 13 26.088 0.156 . 2 . . . . 32 LEU CD2 . 15591 1 369 . 1 1 32 32 LEU CG C 13 27.127 0.113 . 1 . . . . 32 LEU CG . 15591 1 370 . 1 1 32 32 LEU N N 15 123.069 0.083 . 1 . . . . 32 LEU N . 15591 1 371 . 1 1 33 33 LEU H H 1 8.802 0.005 . 1 . . . . 33 LEU H . 15591 1 372 . 1 1 33 33 LEU HA H 1 3.482 0.008 . 1 . . . . 33 LEU HA . 15591 1 373 . 1 1 33 33 LEU HB2 H 1 1.005 0.021 . 2 . . . . 33 LEU HB2 . 15591 1 374 . 1 1 33 33 LEU HB3 H 1 1.904 0.007 . 2 . . . . 33 LEU HB3 . 15591 1 375 . 1 1 33 33 LEU HD11 H 1 0.515 0.013 . 2 . . . . 33 LEU HD11 . 15591 1 376 . 1 1 33 33 LEU HD12 H 1 0.515 0.013 . 2 . . . . 33 LEU HD12 . 15591 1 377 . 1 1 33 33 LEU HD13 H 1 0.515 0.013 . 2 . . . . 33 LEU HD13 . 15591 1 378 . 1 1 33 33 LEU HD21 H 1 0.608 0.017 . 2 . . . . 33 LEU HD21 . 15591 1 379 . 1 1 33 33 LEU HD22 H 1 0.608 0.017 . 2 . . . . 33 LEU HD22 . 15591 1 380 . 1 1 33 33 LEU HD23 H 1 0.608 0.017 . 2 . . . . 33 LEU HD23 . 15591 1 381 . 1 1 33 33 LEU HG H 1 1.391 0.014 . 1 . . . . 33 LEU HG . 15591 1 382 . 1 1 33 33 LEU C C 13 179.626 0.000 . 1 . . . . 33 LEU C . 15591 1 383 . 1 1 33 33 LEU CA C 13 58.200 0.094 . 1 . . . . 33 LEU CA . 15591 1 384 . 1 1 33 33 LEU CB C 13 41.885 0.152 . 1 . . . . 33 LEU CB . 15591 1 385 . 1 1 33 33 LEU CD1 C 13 22.072 0.090 . 2 . . . . 33 LEU CD1 . 15591 1 386 . 1 1 33 33 LEU CD2 C 13 25.104 0.164 . 2 . . . . 33 LEU CD2 . 15591 1 387 . 1 1 33 33 LEU CG C 13 27.202 0.190 . 1 . . . . 33 LEU CG . 15591 1 388 . 1 1 33 33 LEU N N 15 117.854 0.081 . 1 . . . . 33 LEU N . 15591 1 389 . 1 1 34 34 GLN H H 1 8.507 0.003 . 1 . . . . 34 GLN H . 15591 1 390 . 1 1 34 34 GLN HA H 1 3.426 0.007 . 1 . . . . 34 GLN HA . 15591 1 391 . 1 1 34 34 GLN HB2 H 1 1.967 0.010 . 2 . . . . 34 GLN HB2 . 15591 1 392 . 1 1 34 34 GLN HB3 H 1 2.378 0.010 . 2 . . . . 34 GLN HB3 . 15591 1 393 . 1 1 34 34 GLN HE21 H 1 6.938 0.035 . 1 . . . . 34 GLN HE21 . 15591 1 394 . 1 1 34 34 GLN HE22 H 1 7.383 0.017 . 1 . . . . 34 GLN HE22 . 15591 1 395 . 1 1 34 34 GLN HG2 H 1 2.545 0.007 . 2 . . . . 34 GLN HG2 . 15591 1 396 . 1 1 34 34 GLN HG3 H 1 2.727 0.011 . 2 . . . . 34 GLN HG3 . 15591 1 397 . 1 1 34 34 GLN C C 13 180.096 0.000 . 1 . . . . 34 GLN C . 15591 1 398 . 1 1 34 34 GLN CA C 13 59.406 0.128 . 1 . . . . 34 GLN CA . 15591 1 399 . 1 1 34 34 GLN CB C 13 28.137 0.258 . 1 . . . . 34 GLN CB . 15591 1 400 . 1 1 34 34 GLN CG C 13 34.341 0.191 . 1 . . . . 34 GLN CG . 15591 1 401 . 1 1 34 34 GLN N N 15 118.030 0.076 . 1 . . . . 34 GLN N . 15591 1 402 . 1 1 34 34 GLN NE2 N 15 110.850 0.088 . 1 . . . . 34 GLN NE2 . 15591 1 403 . 1 1 35 35 THR H H 1 8.045 0.005 . 1 . . . . 35 THR H . 15591 1 404 . 1 1 35 35 THR HA H 1 4.021 0.008 . 1 . . . . 35 THR HA . 15591 1 405 . 1 1 35 35 THR HB H 1 4.350 0.003 . 1 . . . . 35 THR HB . 15591 1 406 . 1 1 35 35 THR HG21 H 1 1.311 0.008 . 1 . . . . 35 THR HG1 . 15591 1 407 . 1 1 35 35 THR HG22 H 1 1.311 0.008 . 1 . . . . 35 THR HG1 . 15591 1 408 . 1 1 35 35 THR HG23 H 1 1.311 0.008 . 1 . . . . 35 THR HG1 . 15591 1 409 . 1 1 35 35 THR C C 13 175.497 0.236 . 1 . . . . 35 THR C . 15591 1 410 . 1 1 35 35 THR CA C 13 66.116 0.135 . 1 . . . . 35 THR CA . 15591 1 411 . 1 1 35 35 THR CB C 13 69.052 0.050 . 1 . . . . 35 THR CB . 15591 1 412 . 1 1 35 35 THR CG2 C 13 20.585 0.264 . 1 . . . . 35 THR CG2 . 15591 1 413 . 1 1 35 35 THR N N 15 116.320 0.068 . 1 . . . . 35 THR N . 15591 1 414 . 1 1 36 36 LYS H H 1 7.427 0.005 . 1 . . . . 36 LYS H . 15591 1 415 . 1 1 36 36 LYS HA H 1 4.470 0.004 . 1 . . . . 36 LYS HA . 15591 1 416 . 1 1 36 36 LYS HB2 H 1 1.511 0.009 . 2 . . . . 36 LYS HB2 . 15591 1 417 . 1 1 36 36 LYS HB3 H 1 2.188 0.012 . 2 . . . . 36 LYS HB3 . 15591 1 418 . 1 1 36 36 LYS HD2 H 1 1.379 0.012 . 2 . . . . 36 LYS HD2 . 15591 1 419 . 1 1 36 36 LYS HD3 H 1 1.514 0.014 . 2 . . . . 36 LYS HD3 . 15591 1 420 . 1 1 36 36 LYS HE2 H 1 2.567 0.006 . 2 . . . . 36 LYS HE2 . 15591 1 421 . 1 1 36 36 LYS HE3 H 1 2.931 0.010 . 2 . . . . 36 LYS HE3 . 15591 1 422 . 1 1 36 36 LYS HG2 H 1 0.892 0.017 . 1 . . . . 36 LYS HG2 . 15591 1 423 . 1 1 36 36 LYS C C 13 176.278 0.094 . 1 . . . . 36 LYS C . 15591 1 424 . 1 1 36 36 LYS CA C 13 52.536 0.228 . 1 . . . . 36 LYS CA . 15591 1 425 . 1 1 36 36 LYS CB C 13 29.933 0.273 . 1 . . . . 36 LYS CB . 15591 1 426 . 1 1 36 36 LYS CD C 13 27.293 0.305 . 1 . . . . 36 LYS CD . 15591 1 427 . 1 1 36 36 LYS CE C 13 42.069 0.051 . 1 . . . . 36 LYS CE . 15591 1 428 . 1 1 36 36 LYS CG C 13 23.598 0.261 . 1 . . . . 36 LYS CG . 15591 1 429 . 1 1 36 36 LYS N N 15 117.159 0.096 . 1 . . . . 36 LYS N . 15591 1 430 . 1 1 37 37 ASN H H 1 7.714 0.003 . 1 . . . . 37 ASN H . 15591 1 431 . 1 1 37 37 ASN HA H 1 3.725 0.005 . 1 . . . . 37 ASN HA . 15591 1 432 . 1 1 37 37 ASN HB2 H 1 2.562 0.008 . 2 . . . . 37 ASN HB2 . 15591 1 433 . 1 1 37 37 ASN HB3 H 1 3.050 0.006 . 2 . . . . 37 ASN HB3 . 15591 1 434 . 1 1 37 37 ASN HD21 H 1 6.852 0.001 . 1 . . . . 37 ASN HD21 . 15591 1 435 . 1 1 37 37 ASN HD22 H 1 7.565 0.005 . 1 . . . . 37 ASN HD22 . 15591 1 436 . 1 1 37 37 ASN C C 13 174.334 0.085 . 1 . . . . 37 ASN C . 15591 1 437 . 1 1 37 37 ASN CA C 13 54.652 0.233 . 1 . . . . 37 ASN CA . 15591 1 438 . 1 1 37 37 ASN CB C 13 37.196 0.180 . 1 . . . . 37 ASN CB . 15591 1 439 . 1 1 37 37 ASN N N 15 118.722 0.121 . 1 . . . . 37 ASN N . 15591 1 440 . 1 1 37 37 ASN ND2 N 15 112.118 0.037 . 1 . . . . 37 ASN ND2 . 15591 1 441 . 1 1 38 38 TYR H H 1 8.496 0.004 . 1 . . . . 38 TYR H . 15591 1 442 . 1 1 38 38 TYR HA H 1 3.401 0.007 . 1 . . . . 38 TYR HA . 15591 1 443 . 1 1 38 38 TYR HB2 H 1 3.086 0.008 . 2 . . . . 38 TYR HB2 . 15591 1 444 . 1 1 38 38 TYR HB3 H 1 3.098 0.006 . 2 . . . . 38 TYR HB3 . 15591 1 445 . 1 1 38 38 TYR HD1 H 1 6.674 0.013 . 3 . . . . 38 TYR HD1 . 15591 1 446 . 1 1 38 38 TYR HD2 H 1 6.674 0.013 . 3 . . . . 38 TYR HD2 . 15591 1 447 . 1 1 38 38 TYR HE1 H 1 6.712 0.006 . 3 . . . . 38 TYR HE1 . 15591 1 448 . 1 1 38 38 TYR HE2 H 1 6.712 0.006 . 3 . . . . 38 TYR HE2 . 15591 1 449 . 1 1 38 38 TYR C C 13 173.110 0.199 . 1 . . . . 38 TYR C . 15591 1 450 . 1 1 38 38 TYR CA C 13 58.965 0.175 . 1 . . . . 38 TYR CA . 15591 1 451 . 1 1 38 38 TYR CB C 13 34.822 0.152 . 1 . . . . 38 TYR CB . 15591 1 452 . 1 1 38 38 TYR CD1 C 13 132.530 0.157 . 3 . . . . 38 TYR CD1 . 15591 1 453 . 1 1 38 38 TYR CD2 C 13 132.530 0.157 . 3 . . . . 38 TYR CD2 . 15591 1 454 . 1 1 38 38 TYR CE1 C 13 118.135 0.161 . 3 . . . . 38 TYR CE1 . 15591 1 455 . 1 1 38 38 TYR CE2 C 13 118.135 0.161 . 3 . . . . 38 TYR CE2 . 15591 1 456 . 1 1 38 38 TYR N N 15 107.424 0.119 . 1 . . . . 38 TYR N . 15591 1 457 . 1 1 39 39 ASP H H 1 7.105 0.006 . 1 . . . . 39 ASP H . 15591 1 458 . 1 1 39 39 ASP HA H 1 4.657 0.004 . 1 . . . . 39 ASP HA . 15591 1 459 . 1 1 39 39 ASP HB2 H 1 2.529 0.002 . 2 . . . . 39 ASP HB2 . 15591 1 460 . 1 1 39 39 ASP HB3 H 1 3.072 0.004 . 2 . . . . 39 ASP HB3 . 15591 1 461 . 1 1 39 39 ASP C C 13 175.825 0.176 . 1 . . . . 39 ASP C . 15591 1 462 . 1 1 39 39 ASP CA C 13 53.162 0.188 . 1 . . . . 39 ASP CA . 15591 1 463 . 1 1 39 39 ASP CB C 13 41.804 0.111 . 1 . . . . 39 ASP CB . 15591 1 464 . 1 1 39 39 ASP N N 15 119.972 0.093 . 1 . . . . 39 ASP N . 15591 1 465 . 1 1 40 40 ILE H H 1 8.453 0.009 . 1 . . . . 40 ILE H . 15591 1 466 . 1 1 40 40 ILE HA H 1 3.483 0.009 . 1 . . . . 40 ILE HA . 15591 1 467 . 1 1 40 40 ILE HB H 1 1.839 0.007 . 1 . . . . 40 ILE HB . 15591 1 468 . 1 1 40 40 ILE HD11 H 1 0.881 0.006 . 1 . . . . 40 ILE HD11 . 15591 1 469 . 1 1 40 40 ILE HD12 H 1 0.881 0.006 . 1 . . . . 40 ILE HD12 . 15591 1 470 . 1 1 40 40 ILE HD13 H 1 0.881 0.006 . 1 . . . . 40 ILE HD13 . 15591 1 471 . 1 1 40 40 ILE HG12 H 1 1.173 0.021 . 2 . . . . 40 ILE HG12 . 15591 1 472 . 1 1 40 40 ILE HG13 H 1 1.620 0.017 . 2 . . . . 40 ILE HG13 . 15591 1 473 . 1 1 40 40 ILE HG21 H 1 0.890 0.004 . 1 . . . . 40 ILE HG21 . 15591 1 474 . 1 1 40 40 ILE HG22 H 1 0.890 0.004 . 1 . . . . 40 ILE HG22 . 15591 1 475 . 1 1 40 40 ILE HG23 H 1 0.890 0.004 . 1 . . . . 40 ILE HG23 . 15591 1 476 . 1 1 40 40 ILE C C 13 177.707 0.301 . 1 . . . . 40 ILE C . 15591 1 477 . 1 1 40 40 ILE CA C 13 64.522 0.114 . 1 . . . . 40 ILE CA . 15591 1 478 . 1 1 40 40 ILE CB C 13 37.741 0.177 . 1 . . . . 40 ILE CB . 15591 1 479 . 1 1 40 40 ILE CD1 C 13 13.679 0.223 . 1 . . . . 40 ILE CD1 . 15591 1 480 . 1 1 40 40 ILE CG1 C 13 28.272 0.408 . 1 . . . . 40 ILE CG1 . 15591 1 481 . 1 1 40 40 ILE CG2 C 13 17.248 0.480 . 1 . . . . 40 ILE CG2 . 15591 1 482 . 1 1 40 40 ILE N N 15 127.273 0.102 . 1 . . . . 40 ILE N . 15591 1 483 . 1 1 41 41 GLY H H 1 8.188 0.007 . 1 . . . . 41 GLY H . 15591 1 484 . 1 1 41 41 GLY HA2 H 1 3.693 0.008 . 2 . . . . 41 GLY HA2 . 15591 1 485 . 1 1 41 41 GLY HA3 H 1 3.925 0.008 . 2 . . . . 41 GLY HA3 . 15591 1 486 . 1 1 41 41 GLY C C 13 176.818 0.286 . 1 . . . . 41 GLY C . 15591 1 487 . 1 1 41 41 GLY CA C 13 47.360 0.127 . 1 . . . . 41 GLY CA . 15591 1 488 . 1 1 41 41 GLY N N 15 107.627 0.112 . 1 . . . . 41 GLY N . 15591 1 489 . 1 1 42 42 ALA H H 1 8.053 0.003 . 1 . . . . 42 ALA H . 15591 1 490 . 1 1 42 42 ALA HA H 1 4.282 0.005 . 1 . . . . 42 ALA HA . 15591 1 491 . 1 1 42 42 ALA HB1 H 1 1.496 0.007 . 1 . . . . 42 ALA HB1 . 15591 1 492 . 1 1 42 42 ALA HB2 H 1 1.496 0.007 . 1 . . . . 42 ALA HB2 . 15591 1 493 . 1 1 42 42 ALA HB3 H 1 1.496 0.007 . 1 . . . . 42 ALA HB3 . 15591 1 494 . 1 1 42 42 ALA C C 13 181.824 0.340 . 1 . . . . 42 ALA C . 15591 1 495 . 1 1 42 42 ALA CA C 13 54.002 0.148 . 1 . . . . 42 ALA CA . 15591 1 496 . 1 1 42 42 ALA CB C 13 18.441 0.206 . 1 . . . . 42 ALA CB . 15591 1 497 . 1 1 42 42 ALA N N 15 124.159 0.110 . 1 . . . . 42 ALA N . 15591 1 498 . 1 1 43 43 ALA H H 1 8.265 0.004 . 1 . . . . 43 ALA H . 15591 1 499 . 1 1 43 43 ALA HA H 1 3.651 0.005 . 1 . . . . 43 ALA HA . 15591 1 500 . 1 1 43 43 ALA HB1 H 1 1.136 0.007 . 1 . . . . 43 ALA HB1 . 15591 1 501 . 1 1 43 43 ALA HB2 H 1 1.136 0.007 . 1 . . . . 43 ALA HB2 . 15591 1 502 . 1 1 43 43 ALA HB3 H 1 1.136 0.007 . 1 . . . . 43 ALA HB3 . 15591 1 503 . 1 1 43 43 ALA C C 13 178.537 0.000 . 1 . . . . 43 ALA C . 15591 1 504 . 1 1 43 43 ALA CA C 13 55.937 0.244 . 1 . . . . 43 ALA CA . 15591 1 505 . 1 1 43 43 ALA CB C 13 17.149 0.325 . 1 . . . . 43 ALA CB . 15591 1 506 . 1 1 43 43 ALA N N 15 123.552 0.124 . 1 . . . . 43 ALA N . 15591 1 507 . 1 1 44 44 LEU H H 1 8.651 0.009 . 1 . . . . 44 LEU H . 15591 1 508 . 1 1 44 44 LEU HA H 1 3.928 0.015 . 1 . . . . 44 LEU HA . 15591 1 509 . 1 1 44 44 LEU HB2 H 1 1.577 0.011 . 2 . . . . 44 LEU HB2 . 15591 1 510 . 1 1 44 44 LEU HB3 H 1 2.058 0.004 . 2 . . . . 44 LEU HB3 . 15591 1 511 . 1 1 44 44 LEU HD11 H 1 0.453 0.010 . 2 . . . . 44 LEU HD11 . 15591 1 512 . 1 1 44 44 LEU HD12 H 1 0.453 0.010 . 2 . . . . 44 LEU HD12 . 15591 1 513 . 1 1 44 44 LEU HD13 H 1 0.453 0.010 . 2 . . . . 44 LEU HD13 . 15591 1 514 . 1 1 44 44 LEU HD21 H 1 0.823 0.017 . 2 . . . . 44 LEU HD21 . 15591 1 515 . 1 1 44 44 LEU HD22 H 1 0.823 0.017 . 2 . . . . 44 LEU HD22 . 15591 1 516 . 1 1 44 44 LEU HD23 H 1 0.823 0.017 . 2 . . . . 44 LEU HD23 . 15591 1 517 . 1 1 44 44 LEU HG H 1 1.887 0.005 . 1 . . . . 44 LEU HG . 15591 1 518 . 1 1 44 44 LEU C C 13 179.422 0.000 . 1 . . . . 44 LEU C . 15591 1 519 . 1 1 44 44 LEU CA C 13 57.403 0.187 . 1 . . . . 44 LEU CA . 15591 1 520 . 1 1 44 44 LEU CB C 13 40.626 0.204 . 1 . . . . 44 LEU CB . 15591 1 521 . 1 1 44 44 LEU CD1 C 13 22.256 0.069 . 2 . . . . 44 LEU CD1 . 15591 1 522 . 1 1 44 44 LEU CD2 C 13 25.688 0.096 . 2 . . . . 44 LEU CD2 . 15591 1 523 . 1 1 44 44 LEU CG C 13 26.076 0.214 . 1 . . . . 44 LEU CG . 15591 1 524 . 1 1 44 44 LEU N N 15 116.856 0.053 . 1 . . . . 44 LEU N . 15591 1 525 . 1 1 45 45 ASP H H 1 8.065 0.006 . 1 . . . . 45 ASP H . 15591 1 526 . 1 1 45 45 ASP HA H 1 4.571 0.005 . 1 . . . . 45 ASP HA . 15591 1 527 . 1 1 45 45 ASP HB2 H 1 2.763 0.039 . 2 . . . . 45 ASP HB2 . 15591 1 528 . 1 1 45 45 ASP HB3 H 1 2.848 0.025 . 2 . . . . 45 ASP HB3 . 15591 1 529 . 1 1 45 45 ASP C C 13 180.665 0.000 . 1 . . . . 45 ASP C . 15591 1 530 . 1 1 45 45 ASP CA C 13 57.218 0.189 . 1 . . . . 45 ASP CA . 15591 1 531 . 1 1 45 45 ASP CB C 13 40.536 0.101 . 1 . . . . 45 ASP CB . 15591 1 532 . 1 1 45 45 ASP N N 15 118.683 0.092 . 1 . . . . 45 ASP N . 15591 1 533 . 1 1 46 46 THR H H 1 7.970 0.004 . 1 . . . . 46 THR H . 15591 1 534 . 1 1 46 46 THR HA H 1 4.074 0.012 . 1 . . . . 46 THR HA . 15591 1 535 . 1 1 46 46 THR HB H 1 4.245 0.004 . 1 . . . . 46 THR HB . 15591 1 536 . 1 1 46 46 THR HG21 H 1 1.271 0.017 . 1 . . . . 46 THR HG1 . 15591 1 537 . 1 1 46 46 THR HG22 H 1 1.271 0.017 . 1 . . . . 46 THR HG1 . 15591 1 538 . 1 1 46 46 THR HG23 H 1 1.271 0.017 . 1 . . . . 46 THR HG1 . 15591 1 539 . 1 1 46 46 THR C C 13 175.947 0.148 . 1 . . . . 46 THR C . 15591 1 540 . 1 1 46 46 THR CA C 13 67.480 0.125 . 1 . . . . 46 THR CA . 15591 1 541 . 1 1 46 46 THR CB C 13 68.727 0.162 . 1 . . . . 46 THR CB . 15591 1 542 . 1 1 46 46 THR CG2 C 13 21.995 0.154 . 1 . . . . 46 THR CG2 . 15591 1 543 . 1 1 46 46 THR N N 15 119.655 0.064 . 1 . . . . 46 THR N . 15591 1 544 . 1 1 47 47 ILE H H 1 7.326 0.003 . 1 . . . . 47 ILE H . 15591 1 545 . 1 1 47 47 ILE HA H 1 4.759 0.004 . 1 . . . . 47 ILE HA . 15591 1 546 . 1 1 47 47 ILE HB H 1 2.548 0.009 . 1 . . . . 47 ILE HB . 15591 1 547 . 1 1 47 47 ILE HD11 H 1 0.702 0.005 . 1 . . . . 47 ILE HD11 . 15591 1 548 . 1 1 47 47 ILE HD12 H 1 0.702 0.005 . 1 . . . . 47 ILE HD12 . 15591 1 549 . 1 1 47 47 ILE HD13 H 1 0.702 0.005 . 1 . . . . 47 ILE HD13 . 15591 1 550 . 1 1 47 47 ILE HG12 H 1 1.558 0.011 . 2 . . . . 47 ILE HG12 . 15591 1 551 . 1 1 47 47 ILE HG13 H 1 1.587 0.024 . 2 . . . . 47 ILE HG13 . 15591 1 552 . 1 1 47 47 ILE HG21 H 1 0.553 0.006 . 1 . . . . 47 ILE HG21 . 15591 1 553 . 1 1 47 47 ILE HG22 H 1 0.553 0.006 . 1 . . . . 47 ILE HG22 . 15591 1 554 . 1 1 47 47 ILE HG23 H 1 0.553 0.006 . 1 . . . . 47 ILE HG23 . 15591 1 555 . 1 1 47 47 ILE C C 13 174.272 0.400 . 1 . . . . 47 ILE C . 15591 1 556 . 1 1 47 47 ILE CA C 13 61.807 0.099 . 1 . . . . 47 ILE CA . 15591 1 557 . 1 1 47 47 ILE CB C 13 36.976 0.194 . 1 . . . . 47 ILE CB . 15591 1 558 . 1 1 47 47 ILE CD1 C 13 14.845 0.068 . 1 . . . . 47 ILE CD1 . 15591 1 559 . 1 1 47 47 ILE CG1 C 13 26.610 0.132 . 1 . . . . 47 ILE CG1 . 15591 1 560 . 1 1 47 47 ILE CG2 C 13 18.206 0.109 . 1 . . . . 47 ILE CG2 . 15591 1 561 . 1 1 47 47 ILE N N 15 110.755 0.116 . 1 . . . . 47 ILE N . 15591 1 562 . 1 1 48 48 GLN H H 1 7.856 0.003 . 1 . . . . 48 GLN H . 15591 1 563 . 1 1 48 48 GLN HA H 1 4.032 0.005 . 1 . . . . 48 GLN HA . 15591 1 564 . 1 1 48 48 GLN HB2 H 1 2.374 0.007 . 2 . . . . 48 GLN HB2 . 15591 1 565 . 1 1 48 48 GLN HB3 H 1 2.587 0.011 . 2 . . . . 48 GLN HB3 . 15591 1 566 . 1 1 48 48 GLN HE21 H 1 4.541 0.004 . 1 . . . . 48 GLN HE21 . 15591 1 567 . 1 1 48 48 GLN HE22 H 1 6.204 0.003 . 1 . . . . 48 GLN HE22 . 15591 1 568 . 1 1 48 48 GLN HG2 H 1 2.006 0.020 . 2 . . . . 48 GLN HG2 . 15591 1 569 . 1 1 48 48 GLN HG3 H 1 2.075 0.001 . 2 . . . . 48 GLN HG3 . 15591 1 570 . 1 1 48 48 GLN C C 13 174.955 0.000 . 1 . . . . 48 GLN C . 15591 1 571 . 1 1 48 48 GLN CA C 13 57.094 0.339 . 1 . . . . 48 GLN CA . 15591 1 572 . 1 1 48 48 GLN CB C 13 26.066 0.225 . 1 . . . . 48 GLN CB . 15591 1 573 . 1 1 48 48 GLN CG C 13 34.760 0.105 . 1 . . . . 48 GLN CG . 15591 1 574 . 1 1 48 48 GLN N N 15 115.695 0.148 . 1 . . . . 48 GLN N . 15591 1 575 . 1 1 48 48 GLN NE2 N 15 107.602 0.193 . 1 . . . . 48 GLN NE2 . 15591 1 576 . 1 1 49 49 TYR H H 1 8.447 0.007 . 1 . . . . 49 TYR H . 15591 1 577 . 1 1 49 49 TYR HA H 1 4.875 0.019 . 1 . . . . 49 TYR HA . 15591 1 578 . 1 1 49 49 TYR HB2 H 1 2.913 0.007 . 2 . . . . 49 TYR HB2 . 15591 1 579 . 1 1 49 49 TYR HB3 H 1 3.217 0.006 . 2 . . . . 49 TYR HB3 . 15591 1 580 . 1 1 49 49 TYR HD1 H 1 7.318 0.008 . 3 . . . . 49 TYR HD1 . 15591 1 581 . 1 1 49 49 TYR HD2 H 1 7.318 0.008 . 3 . . . . 49 TYR HD2 . 15591 1 582 . 1 1 49 49 TYR HE1 H 1 6.897 0.006 . 3 . . . . 49 TYR HE1 . 15591 1 583 . 1 1 49 49 TYR HE2 H 1 6.897 0.006 . 3 . . . . 49 TYR HE2 . 15591 1 584 . 1 1 49 49 TYR C C 13 176.516 0.000 . 1 . . . . 49 TYR C . 15591 1 585 . 1 1 49 49 TYR CA C 13 59.081 0.193 . 1 . . . . 49 TYR CA . 15591 1 586 . 1 1 49 49 TYR CB C 13 40.160 0.109 . 1 . . . . 49 TYR CB . 15591 1 587 . 1 1 49 49 TYR CD1 C 13 133.646 0.202 . 3 . . . . 49 TYR CD1 . 15591 1 588 . 1 1 49 49 TYR CD2 C 13 133.646 0.202 . 3 . . . . 49 TYR CD2 . 15591 1 589 . 1 1 49 49 TYR CE1 C 13 118.226 0.139 . 3 . . . . 49 TYR CE1 . 15591 1 590 . 1 1 49 49 TYR CE2 C 13 118.226 0.139 . 3 . . . . 49 TYR CE2 . 15591 1 591 . 1 1 49 49 TYR N N 15 119.449 0.169 . 1 . . . . 49 TYR N . 15591 1 592 . 1 1 50 50 SER H H 1 8.037 0.010 . 1 . . . . 50 SER H . 15591 1 593 . 1 1 50 50 SER HA H 1 4.353 0.003 . 1 . . . . 50 SER HA . 15591 1 594 . 1 1 50 50 SER HB2 H 1 3.690 0.005 . 1 . . . . 50 SER HB2 . 15591 1 595 . 1 1 50 50 SER C C 13 173.557 0.192 . 1 . . . . 50 SER C . 15591 1 596 . 1 1 50 50 SER CA C 13 57.455 0.111 . 1 . . . . 50 SER CA . 15591 1 597 . 1 1 50 50 SER CB C 13 64.067 0.194 . 1 . . . . 50 SER CB . 15591 1 598 . 1 1 50 50 SER N N 15 120.808 0.074 . 1 . . . . 50 SER N . 15591 1 599 . 1 1 51 51 LYS H H 1 7.895 0.022 . 1 . . . . 51 LYS H . 15591 1 600 . 1 1 51 51 LYS HA H 1 4.210 0.006 . 1 . . . . 51 LYS HA . 15591 1 601 . 1 1 51 51 LYS HB2 H 1 1.663 0.012 . 2 . . . . 51 LYS HB2 . 15591 1 602 . 1 1 51 51 LYS HB3 H 1 1.823 0.005 . 2 . . . . 51 LYS HB3 . 15591 1 603 . 1 1 51 51 LYS HD2 H 1 1.700 0.014 . 1 . . . . 51 LYS HD2 . 15591 1 604 . 1 1 51 51 LYS HE2 H 1 3.013 0.008 . 1 . . . . 51 LYS HE2 . 15591 1 605 . 1 1 51 51 LYS HG2 H 1 1.405 0.011 . 1 . . . . 51 LYS HG2 . 15591 1 606 . 1 1 51 51 LYS C C 13 175.487 0.000 . 1 . . . . 51 LYS C . 15591 1 607 . 1 1 51 51 LYS CA C 13 56.445 0.273 . 1 . . . . 51 LYS CA . 15591 1 608 . 1 1 51 51 LYS CB C 13 32.924 0.205 . 1 . . . . 51 LYS CB . 15591 1 609 . 1 1 51 51 LYS CD C 13 29.058 0.063 . 1 . . . . 51 LYS CD . 15591 1 610 . 1 1 51 51 LYS CE C 13 42.236 0.318 . 1 . . . . 51 LYS CE . 15591 1 611 . 1 1 51 51 LYS CG C 13 24.659 0.039 . 1 . . . . 51 LYS CG . 15591 1 612 . 1 1 51 51 LYS N N 15 123.797 0.090 . 1 . . . . 51 LYS N . 15591 1 613 . 1 1 52 52 HIS H H 1 8.042 0.026 . 1 . . . . 52 HIS H . 15591 1 614 . 1 1 52 52 HIS HA H 1 4.465 0.005 . 1 . . . . 52 HIS HA . 15591 1 615 . 1 1 52 52 HIS HB2 H 1 3.093 0.032 . 2 . . . . 52 HIS HB2 . 15591 1 616 . 1 1 52 52 HIS HB3 H 1 3.213 0.024 . 2 . . . . 52 HIS HB3 . 15591 1 617 . 1 1 52 52 HIS HD2 H 1 7.143 0.000 . 1 . . . . 52 HIS HD2 . 15591 1 618 . 1 1 52 52 HIS HE1 H 1 8.367 0.000 . 1 . . . . 52 HIS HE1 . 15591 1 619 . 1 1 52 52 HIS C C 13 179.642 0.000 . 1 . . . . 52 HIS C . 15591 1 620 . 1 1 52 52 HIS CA C 13 56.756 0.105 . 1 . . . . 52 HIS CA . 15591 1 621 . 1 1 52 52 HIS CB C 13 30.375 0.204 . 1 . . . . 52 HIS CB . 15591 1 622 . 1 1 52 52 HIS CD2 C 13 119.918 0.000 . 1 . . . . 52 HIS CD2 . 15591 1 623 . 1 1 52 52 HIS CE1 C 13 136.426 0.000 . 1 . . . . 52 HIS CE1 . 15591 1 624 . 1 1 52 52 HIS N N 15 125.500 0.110 . 1 . . . . 52 HIS N . 15591 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 15591 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600.13 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 11 '2D 1H-15N HSQC-IPAP' . . . 15591 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 5 5 GLU H H 1 . . 1 1 5 5 GLU N N 15 . 1.138 . . . . . . . . . . . . . . 15591 1 2 DNH . 1 1 6 6 ALA H H 1 . . 1 1 6 6 ALA N N 15 . 3.355 . . . . . . . . . . . . . . 15591 1 3 DNH . 1 1 9 9 ARG H H 1 . . 1 1 9 9 ARG N N 15 . 0.331 . . . . . . . . . . . . . . 15591 1 4 DNH . 1 1 10 10 LEU H H 1 . . 1 1 10 10 LEU N N 15 . -4.130 . . . . . . . . . . . . . . 15591 1 5 DNH . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE N N 15 . 12.215 . . . . . . . . . . . . . . 15591 1 6 DNH . 1 1 12 12 GLU H H 1 . . 1 1 12 12 GLU N N 15 . 2.549 . . . . . . . . . . . . . . 15591 1 7 DNH . 1 1 13 13 SER H H 1 . . 1 1 13 13 SER N N 15 . -0.196 . . . . . . . . . . . . . . 15591 1 8 DNH . 1 1 14 14 LEU H H 1 . . 1 1 14 14 LEU N N 15 . -3.287 . . . . . . . . . . . . . . 15591 1 9 DNH . 1 1 15 15 SER H H 1 . . 1 1 15 15 SER N N 15 . -1.091 . . . . . . . . . . . . . . 15591 1 10 DNH . 1 1 16 16 GLN H H 1 . . 1 1 16 16 GLN N N 15 . 3.197 . . . . . . . . . . . . . . 15591 1 11 DNH . 1 1 17 17 MET H H 1 . . 1 1 17 17 MET N N 15 . -1.787 . . . . . . . . . . . . . . 15591 1 12 DNH . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU N N 15 . -3.592 . . . . . . . . . . . . . . 15591 1 13 DNH . 1 1 19 19 SER H H 1 . . 1 1 19 19 SER N N 15 . 2.447 . . . . . . . . . . . . . . 15591 1 14 DNH . 1 1 20 20 MET H H 1 . . 1 1 20 20 MET N N 15 . -0.428 . . . . . . . . . . . . . . 15591 1 15 DNH . 1 1 21 21 GLY H H 1 . . 1 1 21 21 GLY N N 15 . -5.785 . . . . . . . . . . . . . . 15591 1 16 DNH . 1 1 22 22 PHE H H 1 . . 1 1 22 22 PHE N N 15 . -4.397 . . . . . . . . . . . . . . 15591 1 17 DNH . 1 1 23 23 SER H H 1 . . 1 1 23 23 SER N N 15 . -3.890 . . . . . . . . . . . . . . 15591 1 18 DNH . 1 1 24 24 ASP H H 1 . . 1 1 24 24 ASP N N 15 . 4.434 . . . . . . . . . . . . . . 15591 1 19 DNH . 1 1 25 25 GLU H H 1 . . 1 1 25 25 GLU N N 15 . -3.253 . . . . . . . . . . . . . . 15591 1 20 DNH . 1 1 26 26 GLY H H 1 . . 1 1 26 26 GLY N N 15 . 4.876 . . . . . . . . . . . . . . 15591 1 21 DNH . 1 1 27 27 GLY H H 1 . . 1 1 27 27 GLY N N 15 . 3.361 . . . . . . . . . . . . . . 15591 1 22 DNH . 1 1 28 28 TRP H H 1 . . 1 1 28 28 TRP N N 15 . 9.530 . . . . . . . . . . . . . . 15591 1 23 DNH . 1 1 29 29 LEU H H 1 . . 1 1 29 29 LEU N N 15 . 11.338 . . . . . . . . . . . . . . 15591 1 24 DNH . 1 1 30 30 THR H H 1 . . 1 1 30 30 THR N N 15 . 9.155 . . . . . . . . . . . . . . 15591 1 25 DNH . 1 1 31 31 ARG H H 1 . . 1 1 31 31 ARG N N 15 . 6.613 . . . . . . . . . . . . . . 15591 1 26 DNH . 1 1 33 33 LEU H H 1 . . 1 1 33 33 LEU N N 15 . 11.368 . . . . . . . . . . . . . . 15591 1 27 DNH . 1 1 34 34 GLN H H 1 . . 1 1 34 34 GLN N N 15 . 6.424 . . . . . . . . . . . . . . 15591 1 28 DNH . 1 1 35 35 THR H H 1 . . 1 1 35 35 THR N N 15 . 7.410 . . . . . . . . . . . . . . 15591 1 29 DNH . 1 1 36 36 LYS H H 1 . . 1 1 36 36 LYS N N 15 . -2.102 . . . . . . . . . . . . . . 15591 1 30 DNH . 1 1 37 37 ASN H H 1 . . 1 1 37 37 ASN N N 15 . -3.540 . . . . . . . . . . . . . . 15591 1 31 DNH . 1 1 38 38 TYR H H 1 . . 1 1 38 38 TYR N N 15 . -5.408 . . . . . . . . . . . . . . 15591 1 32 DNH . 1 1 39 39 ASP H H 1 . . 1 1 39 39 ASP N N 15 . -1.915 . . . . . . . . . . . . . . 15591 1 33 DNH . 1 1 40 40 ILE H H 1 . . 1 1 40 40 ILE N N 15 . -8.102 . . . . . . . . . . . . . . 15591 1 34 DNH . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY N N 15 . -4.678 . . . . . . . . . . . . . . 15591 1 35 DNH . 1 1 42 42 ALA H H 1 . . 1 1 42 42 ALA N N 15 . -5.978 . . . . . . . . . . . . . . 15591 1 36 DNH . 1 1 43 43 ALA H H 1 . . 1 1 43 43 ALA N N 15 . -8.035 . . . . . . . . . . . . . . 15591 1 37 DNH . 1 1 44 44 LEU H H 1 . . 1 1 44 44 LEU N N 15 . -7.105 . . . . . . . . . . . . . . 15591 1 38 DNH . 1 1 45 45 ASP H H 1 . . 1 1 45 45 ASP N N 15 . -5.284 . . . . . . . . . . . . . . 15591 1 39 DNH . 1 1 46 46 THR H H 1 . . 1 1 46 46 THR N N 15 . -6.884 . . . . . . . . . . . . . . 15591 1 40 DNH . 1 1 47 47 ILE H H 1 . . 1 1 47 47 ILE N N 15 . -8.259 . . . . . . . . . . . . . . 15591 1 41 DNH . 1 1 48 48 GLN H H 1 . . 1 1 48 48 GLN N N 15 . 4.758 . . . . . . . . . . . . . . 15591 1 42 DNH . 1 1 49 49 TYR H H 1 . . 1 1 49 49 TYR N N 15 . -1.440 . . . . . . . . . . . . . . 15591 1 43 DNH . 1 1 50 50 SER H H 1 . . 1 1 50 50 SER N N 15 . 4.252 . . . . . . . . . . . . . . 15591 1 44 DNH . 1 1 51 51 LYS H H 1 . . 1 1 51 51 LYS N N 15 . 3.299 . . . . . . . . . . . . . . 15591 1 45 DNH . 1 1 52 52 HIS H H 1 . . 1 1 52 52 HIS N N 15 . 0.849 . . . . . . . . . . . . . . 15591 1 stop_ save_