data_11443 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11443 _Entry.Title ; Crystal structure of the UBA domain of p62 and its interaction with ubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-09 _Entry.Accession_date 2011-06-20 _Entry.Last_release_date 2011-07-05 _Entry.Original_release_date 2011-07-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shin Isogai . . . 11443 2 Daichi Morimoto . . . 11443 3 Kyouhei Arita . . . 11443 4 Satoru Unzai . . . 11443 5 Takeshi Tenno . . . 11443 6 Jun Hasegawa . . . 11443 7 Yu-shin Sou . . . 11443 8 Masaaki Komatsu . . . 11443 9 Keiji Tanaka . . . 11443 10 Masahiro Shirakawa . . . 11443 11 Hidehito Tochio . . . 11443 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID P62/SQSTM1 . 11443 'UBA DOMAIN' . 11443 UBIQUITIN . 11443 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11443 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 11443 '15N chemical shifts' 51 11443 '1H chemical shifts' 356 11443 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 1 . . 2011-07-05 2011-06-09 original author . 11443 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RRU 'BMRB Entry Tracking System' 11443 PDB 3B0F 'Crystal structure of the UBA domain of p62 and its interaction with ubiquitin' 11443 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 11443 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Crystal structure of the UBA domain of p62 and its interaction with ubiquitin' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Shin Isogai . . . 11443 1 2 Daichi Morimoto . . . 11443 1 3 Kyouhei Arita . . . 11443 1 4 Satoru Unzai . . . 11443 1 5 Takeshi Tenno . . . 11443 1 6 Yu-shin Sou . . . 11443 1 7 Masaaki Komatsu . . . 11443 1 8 Keiji Tanaka . . . 11443 1 9 Masahiro Shirakawa . . . 11443 1 10 Hidehito Tochio . . . 11443 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11443 _Assembly.ID 1 _Assembly.Name Sequestosome-1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 P62/SEQUESTOSOME-1 1 $entity_1 A . yes native no no . . . 11443 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11443 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name P62/SEQUESTOSOME-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSEADPRLIESLSQMLS MGFSDEGGWLTRLLQTKNYD IGAALDTIQYSKH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Expression Tag sequence GPLGS' _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'UBA Domain RESIDUES 391-438' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5817.546 _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" . . . . . 100.00 53 100.00 100.00 2.10e-29 . . . . 11443 1 2 no BMRB 15591 . P62_UBA . . . . . 90.57 52 100.00 100.00 1.61e-25 . . . . 11443 1 3 no BMRB 15592 . P62_UBA . . . . . 90.57 52 100.00 100.00 1.61e-25 . . . . 11443 1 4 no PDB 1Q02 . "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" . . . . . 90.57 52 100.00 100.00 1.61e-25 . . . . 11443 1 5 no PDB 2JY7 . "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1). Rdc Refined" . . . . . 90.57 52 100.00 100.00 1.61e-25 . . . . 11443 1 6 no PDB 2JY8 . "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1) In Complex With Ubiquitin. Rdc Refined" . . . . . 90.57 52 100.00 100.00 1.61e-25 . . . . 11443 1 7 no PDB 2K0B . "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" . . . . . 90.57 52 100.00 100.00 1.61e-25 . . . . 11443 1 8 no PDB 2KNV . "Nmr Dimer Structure Of The Uba Domain Of P62 (Sqstm1)" . . . . . 90.57 52 100.00 100.00 1.61e-25 . . . . 11443 1 9 no PDB 2RRU . "Solution Structure Of The Uba Omain Of P62 And Its Interaction With Ubiquitin" . . . . . 100.00 53 100.00 100.00 2.10e-29 . . . . 11443 1 10 no PDB 3B0F . "Crystal Structure Of The Uba Domain Of P62 And Its Interaction With Ubiquitin" . . . . . 100.00 53 100.00 100.00 2.10e-29 . . . . 11443 1 11 no DBJ BAC26183 . "unnamed protein product [Mus musculus]" . . . . . 92.45 404 97.96 100.00 9.66e-24 . . . . 11443 1 12 no GB AAH06019 . "Sqstm1 protein [Mus musculus]" . . . . . 92.45 404 97.96 100.00 9.66e-24 . . . . 11443 1 13 no GB AKI70216 . "SQSTM1, partial [synthetic construct]" . . . . . 90.57 356 100.00 100.00 9.32e-24 . . . . 11443 1 14 no GB EDL33719 . "sequestosome 1, isoform CRA_c [Mus musculus]" . . . . . 92.45 404 97.96 100.00 9.66e-24 . . . . 11443 1 15 no GB EHH27114 . "hypothetical protein EGK_17232 [Macaca mulatta]" . . . . . 90.57 440 97.92 100.00 4.63e-23 . . . . 11443 1 16 no GB EHH54825 . "hypothetical protein EGM_15741, partial [Macaca fascicularis]" . . . . . 90.57 372 97.92 100.00 2.91e-23 . . . . 11443 1 17 no REF NP_001277698 . "sequestosome-1 isoform 2 [Mus musculus]" . . . . . 92.45 404 97.96 100.00 9.66e-24 . . . . 11443 1 18 no REF XP_006246276 . "PREDICTED: sequestosome-1 isoform X2 [Rattus norvegicus]" . . . . . 92.45 401 97.96 100.00 1.43e-23 . . . . 11443 1 19 no REF XP_006246277 . "PREDICTED: sequestosome-1 isoform X3 [Rattus norvegicus]" . . . . . 92.45 374 97.96 100.00 7.29e-24 . . . . 11443 1 20 no REF XP_008273207 . "PREDICTED: sequestosome-1 isoform X3 [Oryctolagus cuniculus]" . . . . . 92.45 275 100.00 100.00 1.83e-25 . . . . 11443 1 21 no REF XP_008987787 . "PREDICTED: sequestosome-1 isoform X2 [Callithrix jacchus]" . . . . . 92.45 401 97.96 100.00 9.03e-24 . . . . 11443 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'UBIQUITIN-BINDING PROTEIN P62, STONE14' . 11443 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 . 11443 1 2 . PRO . 11443 1 3 . LEU . 11443 1 4 . GLY . 11443 1 5 . SER . 11443 1 6 . GLU . 11443 1 7 . ALA . 11443 1 8 . ASP . 11443 1 9 . PRO . 11443 1 10 . ARG . 11443 1 11 . LEU . 11443 1 12 . ILE . 11443 1 13 . GLU . 11443 1 14 . SER . 11443 1 15 . LEU . 11443 1 16 . SER . 11443 1 17 . GLN . 11443 1 18 . MET . 11443 1 19 . LEU . 11443 1 20 . SER . 11443 1 21 . MET . 11443 1 22 . GLY . 11443 1 23 . PHE . 11443 1 24 . SER . 11443 1 25 . ASP . 11443 1 26 . GLU . 11443 1 27 . GLY . 11443 1 28 . GLY . 11443 1 29 . TRP . 11443 1 30 . LEU . 11443 1 31 . THR . 11443 1 32 . ARG . 11443 1 33 . LEU . 11443 1 34 . LEU . 11443 1 35 . GLN . 11443 1 36 . THR . 11443 1 37 . LYS . 11443 1 38 . ASN . 11443 1 39 . TYR . 11443 1 40 . ASP . 11443 1 41 . ILE . 11443 1 42 . GLY . 11443 1 43 . ALA . 11443 1 44 . ALA . 11443 1 45 . LEU . 11443 1 46 . ASP . 11443 1 47 . THR . 11443 1 48 . ILE . 11443 1 49 . GLN . 11443 1 50 . TYR . 11443 1 51 . SER . 11443 1 52 . LYS . 11443 1 53 . HIS . 11443 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 11443 1 . PRO 2 2 11443 1 . LEU 3 3 11443 1 . GLY 4 4 11443 1 . SER 5 5 11443 1 . GLU 6 6 11443 1 . ALA 7 7 11443 1 . ASP 8 8 11443 1 . PRO 9 9 11443 1 . ARG 10 10 11443 1 . LEU 11 11 11443 1 . ILE 12 12 11443 1 . GLU 13 13 11443 1 . SER 14 14 11443 1 . LEU 15 15 11443 1 . SER 16 16 11443 1 . GLN 17 17 11443 1 . MET 18 18 11443 1 . LEU 19 19 11443 1 . SER 20 20 11443 1 . MET 21 21 11443 1 . GLY 22 22 11443 1 . PHE 23 23 11443 1 . SER 24 24 11443 1 . ASP 25 25 11443 1 . GLU 26 26 11443 1 . GLY 27 27 11443 1 . GLY 28 28 11443 1 . TRP 29 29 11443 1 . LEU 30 30 11443 1 . THR 31 31 11443 1 . ARG 32 32 11443 1 . LEU 33 33 11443 1 . LEU 34 34 11443 1 . GLN 35 35 11443 1 . THR 36 36 11443 1 . LYS 37 37 11443 1 . ASN 38 38 11443 1 . TYR 39 39 11443 1 . ASP 40 40 11443 1 . ILE 41 41 11443 1 . GLY 42 42 11443 1 . ALA 43 43 11443 1 . ALA 44 44 11443 1 . LEU 45 45 11443 1 . ASP 46 46 11443 1 . THR 47 47 11443 1 . ILE 48 48 11443 1 . GLN 49 49 11443 1 . TYR 50 50 11443 1 . SER 51 51 11443 1 . LYS 52 52 11443 1 . HIS 53 53 11443 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 11443 _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_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . 'SQSTM1, A170, STAP' . . . . 11443 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 11443 _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_1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . vector . . PGEX-6P1 . . . . . . 11443 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11443 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.40 mM 13C,15N Uniform-labeled UBA with 6 eq Non-labeled Ubiquitin' _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 P62/SEQUESTOSOME-1 '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . protein 0.4 . . mM . . . . 11443 1 2 Ubiquitin 'natural abundance' . . . . . . 2.4 . . mM . . . . 11443 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 11443 1 4 'potassium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 11443 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 11443 1 6 D2O 'natural abundance' . . . . . solvent 10 . . % . . . . 11443 1 7 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 11443 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 11443 _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' 0.025 . M 11443 1 pH 6.8 . pH 11443 1 pressure 1 . atm 11443 1 temperature 298 . K 11443 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11443 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'GUNTERT, MUMENTHALER' . . 11443 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11443 1 'structure solution' 11443 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11443 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11443 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11443 2 'peak picking' 11443 2 stop_ save_ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 11443 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11443 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11443 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11443 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11443 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11443 4 stop_ save_ save_CANDID _Software.Sf_category software _Software.Sf_framecode CANDID _Software.Entry_ID 11443 _Software.ID 5 _Software.Name CANDID _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 11443 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11443 5 stop_ save_ save_ATNOS _Software.Sf_category software _Software.Sf_framecode ATNOS _Software.Entry_ID 11443 _Software.ID 6 _Software.Name ATNOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann and Wuthrich' . . 11443 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 11443 6 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 11443 _Software.ID 7 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 11443 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11443 7 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 11443 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 11443 _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 . 700 . 1 $citations 11443 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 11443 _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 . . . . . . . . . . . . . . . . 11443 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 1 7 '3D H(CCO)N 3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 1 10 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11443 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 11443 _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 na indirect 0.251449530 . . . . . . . . . 11443 1 H 1 water protons . . . . ppm 4.73 internal direct 1 . . . . . . . . . 11443 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 11443 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 11443 _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' 1 $sample_1 isotropic 11443 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 11443 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11443 1 4 '3D HNCACB' 1 $sample_1 isotropic 11443 1 5 '3D HNCO' 1 $sample_1 isotropic 11443 1 6 '3D HBHA(CO)NH' 1 $sample_1 isotropic 11443 1 7 '3D H(CCO)N 3D C(CO)NH' 1 $sample_1 isotropic 11443 1 9 '3D 1H-13C NOESY' 1 $sample_1 isotropic 11443 1 10 '3D HN(CA)CO' 1 $sample_1 isotropic 11443 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO HA H 1 4.310 0.004 . 1 . . . A 2 PRO HA . 11443 1 2 . 1 1 2 2 PRO HB2 H 1 2.155 0.007 . 2 . . . A 2 PRO HB2 . 11443 1 3 . 1 1 2 2 PRO HB3 H 1 1.787 0.007 . 2 . . . A 2 PRO HB3 . 11443 1 4 . 1 1 2 2 PRO HG2 H 1 1.855 0.003 . 2 . . . A 2 PRO HG2 . 11443 1 5 . 1 1 2 2 PRO HG3 H 1 1.855 0.003 . 2 . . . A 2 PRO HG3 . 11443 1 6 . 1 1 2 2 PRO HD2 H 1 3.416 0.004 . 2 . . . A 2 PRO HD2 . 11443 1 7 . 1 1 2 2 PRO HD3 H 1 3.416 0.004 . 2 . . . A 2 PRO HD3 . 11443 1 8 . 1 1 2 2 PRO C C 13 174.394 0.099 . 1 . . . A 2 PRO C . 11443 1 9 . 1 1 2 2 PRO CA C 13 61.286 0.172 . 1 . . . A 2 PRO CA . 11443 1 10 . 1 1 2 2 PRO CB C 13 30.469 0.105 . 1 . . . A 2 PRO CB . 11443 1 11 . 1 1 2 2 PRO CG C 13 25.194 0.122 . 1 . . . A 2 PRO CG . 11443 1 12 . 1 1 2 2 PRO CD C 13 47.765 0.140 . 1 . . . A 2 PRO CD . 11443 1 13 . 1 1 3 3 LEU H H 1 8.470 0.003 . 1 . . . A 3 LEU H . 11443 1 14 . 1 1 3 3 LEU HA H 1 4.208 0.021 . 1 . . . A 3 LEU HA . 11443 1 15 . 1 1 3 3 LEU HB2 H 1 1.514 0.007 . 2 . . . A 3 LEU HB2 . 11443 1 16 . 1 1 3 3 LEU HB3 H 1 1.437 0.017 . 2 . . . A 3 LEU HB3 . 11443 1 17 . 1 1 3 3 LEU HG H 1 0.768 0.010 . 1 . . . A 3 LEU HG . 11443 1 18 . 1 1 3 3 LEU HD11 H 1 0.735 0.011 . 1 . . . A 3 LEU HD11 . 11443 1 19 . 1 1 3 3 LEU HD12 H 1 0.735 0.011 . 1 . . . A 3 LEU HD12 . 11443 1 20 . 1 1 3 3 LEU HD13 H 1 0.735 0.011 . 1 . . . A 3 LEU HD13 . 11443 1 21 . 1 1 3 3 LEU HD21 H 1 0.735 0.011 . 1 . . . A 3 LEU HD21 . 11443 1 22 . 1 1 3 3 LEU HD22 H 1 0.735 0.011 . 1 . . . A 3 LEU HD22 . 11443 1 23 . 1 1 3 3 LEU HD23 H 1 0.735 0.011 . 1 . . . A 3 LEU HD23 . 11443 1 24 . 1 1 3 3 LEU C C 13 175.143 0.067 . 1 . . . A 3 LEU C . 11443 1 25 . 1 1 3 3 LEU CA C 13 53.541 0.199 . 1 . . . A 3 LEU CA . 11443 1 26 . 1 1 3 3 LEU CB C 13 40.451 0.202 . 1 . . . A 3 LEU CB . 11443 1 27 . 1 1 3 3 LEU CG C 13 23.071 0.132 . 1 . . . A 3 LEU CG . 11443 1 28 . 1 1 3 3 LEU CD1 C 13 21.661 0.166 . 2 . . . A 3 LEU CD1 . 11443 1 29 . 1 1 3 3 LEU N N 15 122.410 0.026 . 1 . . . A 3 LEU N . 11443 1 30 . 1 1 4 4 GLY H H 1 8.426 0.055 . 1 . . . A 4 GLY H . 11443 1 31 . 1 1 4 4 GLY HA2 H 1 3.872 0.009 . 2 . . . A 4 GLY HA2 . 11443 1 32 . 1 1 4 4 GLY HA3 H 1 3.831 0.012 . 2 . . . A 4 GLY HA3 . 11443 1 33 . 1 1 4 4 GLY C C 13 171.630 0.002 . 1 . . . A 4 GLY C . 11443 1 34 . 1 1 4 4 GLY CA C 13 43.421 0.117 . 1 . . . A 4 GLY CA . 11443 1 35 . 1 1 4 4 GLY N N 15 110.295 0.102 . 1 . . . A 4 GLY N . 11443 1 36 . 1 1 5 5 SER H H 1 8.124 0.011 . 1 . . . A 5 SER H . 11443 1 37 . 1 1 5 5 SER HA H 1 4.272 0.006 . 1 . . . A 5 SER HA . 11443 1 38 . 1 1 5 5 SER HB2 H 1 3.773 0.028 . 2 . . . A 5 SER HB2 . 11443 1 39 . 1 1 5 5 SER HB3 H 1 3.694 0.019 . 2 . . . A 5 SER HB3 . 11443 1 40 . 1 1 5 5 SER C C 13 171.916 0.098 . 1 . . . A 5 SER C . 11443 1 41 . 1 1 5 5 SER CA C 13 56.798 0.241 . 1 . . . A 5 SER CA . 11443 1 42 . 1 1 5 5 SER CB C 13 62.022 0.048 . 1 . . . A 5 SER CB . 11443 1 43 . 1 1 5 5 SER N N 15 115.493 0.019 . 1 . . . A 5 SER N . 11443 1 44 . 1 1 6 6 GLU H H 1 8.503 0.005 . 1 . . . A 6 GLU H . 11443 1 45 . 1 1 6 6 GLU HA H 1 4.111 0.004 . 1 . . . A 6 GLU HA . 11443 1 46 . 1 1 6 6 GLU HB2 H 1 1.909 0.008 . 2 . . . A 6 GLU HB2 . 11443 1 47 . 1 1 6 6 GLU HB3 H 1 1.780 0.009 . 2 . . . A 6 GLU HB3 . 11443 1 48 . 1 1 6 6 GLU HG2 H 1 2.116 0.010 . 2 . . . A 6 GLU HG2 . 11443 1 49 . 1 1 6 6 GLU HG3 H 1 2.097 0.002 . 2 . . . A 6 GLU HG3 . 11443 1 50 . 1 1 6 6 GLU C C 13 173.088 0.009 . 1 . . . A 6 GLU C . 11443 1 51 . 1 1 6 6 GLU CA C 13 54.811 0.226 . 1 . . . A 6 GLU CA . 11443 1 52 . 1 1 6 6 GLU CB C 13 28.043 0.204 . 1 . . . A 6 GLU CB . 11443 1 53 . 1 1 6 6 GLU CG C 13 34.382 0.150 . 1 . . . A 6 GLU CG . 11443 1 54 . 1 1 6 6 GLU N N 15 122.584 0.015 . 1 . . . A 6 GLU N . 11443 1 55 . 1 1 7 7 ALA H H 1 7.980 0.005 . 1 . . . A 7 ALA H . 11443 1 56 . 1 1 7 7 ALA HA H 1 4.106 0.005 . 1 . . . A 7 ALA HA . 11443 1 57 . 1 1 7 7 ALA HB1 H 1 1.149 0.005 . 1 . . . A 7 ALA HB1 . 11443 1 58 . 1 1 7 7 ALA HB2 H 1 1.149 0.005 . 1 . . . A 7 ALA HB2 . 11443 1 59 . 1 1 7 7 ALA HB3 H 1 1.149 0.005 . 1 . . . A 7 ALA HB3 . 11443 1 60 . 1 1 7 7 ALA C C 13 173.776 0.005 . 1 . . . A 7 ALA C . 11443 1 61 . 1 1 7 7 ALA CA C 13 49.819 0.135 . 1 . . . A 7 ALA CA . 11443 1 62 . 1 1 7 7 ALA CB C 13 17.636 0.149 . 1 . . . A 7 ALA CB . 11443 1 63 . 1 1 7 7 ALA N N 15 124.015 0.019 . 1 . . . A 7 ALA N . 11443 1 64 . 1 1 8 8 ASP H H 1 8.181 0.005 . 1 . . . A 8 ASP H . 11443 1 65 . 1 1 8 8 ASP HA H 1 4.548 0.066 . 1 . . . A 8 ASP HA . 11443 1 66 . 1 1 8 8 ASP HB2 H 1 2.455 0.020 . 2 . . . A 8 ASP HB2 . 11443 1 67 . 1 1 8 8 ASP HB3 H 1 2.393 0.018 . 2 . . . A 8 ASP HB3 . 11443 1 68 . 1 1 8 8 ASP C C 13 173.010 0.000 . 1 . . . A 8 ASP C . 11443 1 69 . 1 1 8 8 ASP CA C 13 50.200 0.190 . 1 . . . A 8 ASP CA . 11443 1 70 . 1 1 8 8 ASP CB C 13 40.559 0.062 . 1 . . . A 8 ASP CB . 11443 1 71 . 1 1 8 8 ASP N N 15 122.946 0.023 . 1 . . . A 8 ASP N . 11443 1 72 . 1 1 9 9 PRO HA H 1 4.022 0.006 . 1 . . . A 9 PRO HA . 11443 1 73 . 1 1 9 9 PRO HB2 H 1 2.203 0.009 . 2 . . . A 9 PRO HB2 . 11443 1 74 . 1 1 9 9 PRO HB3 H 1 1.796 0.009 . 2 . . . A 9 PRO HB3 . 11443 1 75 . 1 1 9 9 PRO HG2 H 1 1.886 0.015 . 2 . . . A 9 PRO HG2 . 11443 1 76 . 1 1 9 9 PRO HG3 H 1 1.886 0.015 . 2 . . . A 9 PRO HG3 . 11443 1 77 . 1 1 9 9 PRO HD2 H 1 3.628 0.010 . 2 . . . A 9 PRO HD2 . 11443 1 78 . 1 1 9 9 PRO HD3 H 1 3.777 0.010 . 2 . . . A 9 PRO HD3 . 11443 1 79 . 1 1 9 9 PRO C C 13 175.980 0.027 . 1 . . . A 9 PRO C . 11443 1 80 . 1 1 9 9 PRO CA C 13 63.226 0.083 . 1 . . . A 9 PRO CA . 11443 1 81 . 1 1 9 9 PRO CB C 13 30.286 0.099 . 1 . . . A 9 PRO CB . 11443 1 82 . 1 1 9 9 PRO CG C 13 25.600 0.159 . 1 . . . A 9 PRO CG . 11443 1 83 . 1 1 9 9 PRO CD C 13 49.259 0.094 . 1 . . . A 9 PRO CD . 11443 1 84 . 1 1 10 10 ARG H H 1 8.647 0.007 . 1 . . . A 10 ARG H . 11443 1 85 . 1 1 10 10 ARG HA H 1 3.837 0.009 . 1 . . . A 10 ARG HA . 11443 1 86 . 1 1 10 10 ARG HB2 H 1 1.231 0.005 . 2 . . . A 10 ARG HB2 . 11443 1 87 . 1 1 10 10 ARG HB3 H 1 0.904 0.009 . 2 . . . A 10 ARG HB3 . 11443 1 88 . 1 1 10 10 ARG HG2 H 1 1.446 0.012 . 2 . . . A 10 ARG HG2 . 11443 1 89 . 1 1 10 10 ARG HG3 H 1 1.473 0.027 . 2 . . . A 10 ARG HG3 . 11443 1 90 . 1 1 10 10 ARG HD2 H 1 3.119 0.006 . 2 . . . A 10 ARG HD2 . 11443 1 91 . 1 1 10 10 ARG HD3 H 1 2.961 0.013 . 2 . . . A 10 ARG HD3 . 11443 1 92 . 1 1 10 10 ARG C C 13 177.064 0.056 . 1 . . . A 10 ARG C . 11443 1 93 . 1 1 10 10 ARG CA C 13 56.339 0.090 . 1 . . . A 10 ARG CA . 11443 1 94 . 1 1 10 10 ARG CB C 13 29.027 4.684 . 1 . . . A 10 ARG CB . 11443 1 95 . 1 1 10 10 ARG CG C 13 24.792 0.514 . 1 . . . A 10 ARG CG . 11443 1 96 . 1 1 10 10 ARG CD C 13 41.711 0.090 . 1 . . . A 10 ARG CD . 11443 1 97 . 1 1 10 10 ARG N N 15 116.991 0.021 . 1 . . . A 10 ARG N . 11443 1 98 . 1 1 11 11 LEU H H 1 7.073 0.006 . 1 . . . A 11 LEU H . 11443 1 99 . 1 1 11 11 LEU HA H 1 3.705 0.013 . 1 . . . A 11 LEU HA . 11443 1 100 . 1 1 11 11 LEU HB2 H 1 1.379 0.016 . 2 . . . A 11 LEU HB2 . 11443 1 101 . 1 1 11 11 LEU HB3 H 1 1.898 0.007 . 2 . . . A 11 LEU HB3 . 11443 1 102 . 1 1 11 11 LEU HG H 1 0.912 0.006 . 1 . . . A 11 LEU HG . 11443 1 103 . 1 1 11 11 LEU HD11 H 1 0.933 0.005 . 1 . . . A 11 LEU HD11 . 11443 1 104 . 1 1 11 11 LEU HD12 H 1 0.933 0.005 . 1 . . . A 11 LEU HD12 . 11443 1 105 . 1 1 11 11 LEU HD13 H 1 0.933 0.005 . 1 . . . A 11 LEU HD13 . 11443 1 106 . 1 1 11 11 LEU HD21 H 1 0.933 0.005 . 1 . . . A 11 LEU HD21 . 11443 1 107 . 1 1 11 11 LEU HD22 H 1 0.933 0.005 . 1 . . . A 11 LEU HD22 . 11443 1 108 . 1 1 11 11 LEU HD23 H 1 0.933 0.005 . 1 . . . A 11 LEU HD23 . 11443 1 109 . 1 1 11 11 LEU C C 13 174.074 0.028 . 1 . . . A 11 LEU C . 11443 1 110 . 1 1 11 11 LEU CA C 13 55.558 0.229 . 1 . . . A 11 LEU CA . 11443 1 111 . 1 1 11 11 LEU CB C 13 38.359 0.123 . 1 . . . A 11 LEU CB . 11443 1 112 . 1 1 11 11 LEU CG C 13 24.201 0.103 . 1 . . . A 11 LEU CG . 11443 1 113 . 1 1 11 11 LEU CD1 C 13 21.436 0.088 . 2 . . . A 11 LEU CD1 . 11443 1 114 . 1 1 11 11 LEU N N 15 121.323 0.029 . 1 . . . A 11 LEU N . 11443 1 115 . 1 1 12 12 ILE H H 1 7.239 0.012 . 1 . . . A 12 ILE H . 11443 1 116 . 1 1 12 12 ILE HA H 1 3.378 0.012 . 1 . . . A 12 ILE HA . 11443 1 117 . 1 1 12 12 ILE HB H 1 1.661 0.006 . 1 . . . A 12 ILE HB . 11443 1 118 . 1 1 12 12 ILE HG12 H 1 1.027 0.006 . 2 . . . A 12 ILE HG12 . 11443 1 119 . 1 1 12 12 ILE HG13 H 1 1.315 0.010 . 2 . . . A 12 ILE HG13 . 11443 1 120 . 1 1 12 12 ILE HG21 H 1 0.608 0.008 . 1 . . . A 12 ILE HG21 . 11443 1 121 . 1 1 12 12 ILE HG22 H 1 0.608 0.008 . 1 . . . A 12 ILE HG22 . 11443 1 122 . 1 1 12 12 ILE HG23 H 1 0.608 0.008 . 1 . . . A 12 ILE HG23 . 11443 1 123 . 1 1 12 12 ILE HD11 H 1 0.727 0.005 . 1 . . . A 12 ILE HD11 . 11443 1 124 . 1 1 12 12 ILE HD12 H 1 0.727 0.005 . 1 . . . A 12 ILE HD12 . 11443 1 125 . 1 1 12 12 ILE HD13 H 1 0.727 0.005 . 1 . . . A 12 ILE HD13 . 11443 1 126 . 1 1 12 12 ILE C C 13 176.369 0.022 . 1 . . . A 12 ILE C . 11443 1 127 . 1 1 12 12 ILE CA C 13 62.389 0.154 . 1 . . . A 12 ILE CA . 11443 1 128 . 1 1 12 12 ILE CB C 13 35.615 0.123 . 1 . . . A 12 ILE CB . 11443 1 129 . 1 1 12 12 ILE CG1 C 13 26.440 0.070 . 1 . . . A 12 ILE CG1 . 11443 1 130 . 1 1 12 12 ILE CG2 C 13 10.202 0.103 . 1 . . . A 12 ILE CG2 . 11443 1 131 . 1 1 12 12 ILE CD1 C 13 15.123 0.157 . 1 . . . A 12 ILE CD1 . 11443 1 132 . 1 1 12 12 ILE N N 15 116.804 0.034 . 1 . . . A 12 ILE N . 11443 1 133 . 1 1 13 13 GLU H H 1 7.703 0.008 . 1 . . . A 13 GLU H . 11443 1 134 . 1 1 13 13 GLU HA H 1 3.919 0.005 . 1 . . . A 13 GLU HA . 11443 1 135 . 1 1 13 13 GLU HB2 H 1 1.868 0.016 . 2 . . . A 13 GLU HB2 . 11443 1 136 . 1 1 13 13 GLU HB3 H 1 1.828 0.016 . 2 . . . A 13 GLU HB3 . 11443 1 137 . 1 1 13 13 GLU HG2 H 1 2.035 0.018 . 2 . . . A 13 GLU HG2 . 11443 1 138 . 1 1 13 13 GLU HG3 H 1 2.062 0.005 . 2 . . . A 13 GLU HG3 . 11443 1 139 . 1 1 13 13 GLU C C 13 175.525 0.043 . 1 . . . A 13 GLU C . 11443 1 140 . 1 1 13 13 GLU CA C 13 57.658 0.245 . 1 . . . A 13 GLU CA . 11443 1 141 . 1 1 13 13 GLU CB C 13 28.228 0.226 . 1 . . . A 13 GLU CB . 11443 1 142 . 1 1 13 13 GLU CG C 13 33.942 0.106 . 1 . . . A 13 GLU CG . 11443 1 143 . 1 1 13 13 GLU N N 15 119.057 0.023 . 1 . . . A 13 GLU N . 11443 1 144 . 1 1 14 14 SER H H 1 7.745 0.011 . 1 . . . A 14 SER H . 11443 1 145 . 1 1 14 14 SER HA H 1 4.147 0.015 . 1 . . . A 14 SER HA . 11443 1 146 . 1 1 14 14 SER HB2 H 1 3.869 0.009 . 2 . . . A 14 SER HB2 . 11443 1 147 . 1 1 14 14 SER HB3 H 1 3.651 0.011 . 2 . . . A 14 SER HB3 . 11443 1 148 . 1 1 14 14 SER C C 13 174.649 0.893 . 1 . . . A 14 SER C . 11443 1 149 . 1 1 14 14 SER CA C 13 60.151 0.532 . 1 . . . A 14 SER CA . 11443 1 150 . 1 1 14 14 SER CB C 13 60.985 0.209 . 1 . . . A 14 SER CB . 11443 1 151 . 1 1 14 14 SER N N 15 115.399 0.028 . 1 . . . A 14 SER N . 11443 1 152 . 1 1 15 15 LEU H H 1 8.774 0.009 . 1 . . . A 15 LEU H . 11443 1 153 . 1 1 15 15 LEU HA H 1 3.578 0.013 . 1 . . . A 15 LEU HA . 11443 1 154 . 1 1 15 15 LEU HB2 H 1 1.244 0.008 . 2 . . . A 15 LEU HB2 . 11443 1 155 . 1 1 15 15 LEU HB3 H 1 1.544 0.009 . 2 . . . A 15 LEU HB3 . 11443 1 156 . 1 1 15 15 LEU HG H 1 0.554 0.010 . 1 . . . A 15 LEU HG . 11443 1 157 . 1 1 15 15 LEU HD11 H 1 0.441 0.011 . 1 . . . A 15 LEU HD11 . 11443 1 158 . 1 1 15 15 LEU HD12 H 1 0.441 0.011 . 1 . . . A 15 LEU HD12 . 11443 1 159 . 1 1 15 15 LEU HD13 H 1 0.441 0.011 . 1 . . . A 15 LEU HD13 . 11443 1 160 . 1 1 15 15 LEU HD21 H 1 0.441 0.011 . 1 . . . A 15 LEU HD21 . 11443 1 161 . 1 1 15 15 LEU HD22 H 1 0.441 0.011 . 1 . . . A 15 LEU HD22 . 11443 1 162 . 1 1 15 15 LEU HD23 H 1 0.441 0.011 . 1 . . . A 15 LEU HD23 . 11443 1 163 . 1 1 15 15 LEU C C 13 175.916 0.005 . 1 . . . A 15 LEU C . 11443 1 164 . 1 1 15 15 LEU CA C 13 56.503 0.258 . 1 . . . A 15 LEU CA . 11443 1 165 . 1 1 15 15 LEU CB C 13 40.469 0.202 . 1 . . . A 15 LEU CB . 11443 1 166 . 1 1 15 15 LEU CG C 13 23.419 0.120 . 1 . . . A 15 LEU CG . 11443 1 167 . 1 1 15 15 LEU CD1 C 13 21.606 0.146 . 2 . . . A 15 LEU CD1 . 11443 1 168 . 1 1 15 15 LEU N N 15 124.126 0.022 . 1 . . . A 15 LEU N . 11443 1 169 . 1 1 16 16 SER H H 1 7.793 0.008 . 1 . . . A 16 SER H . 11443 1 170 . 1 1 16 16 SER HA H 1 3.897 0.011 . 1 . . . A 16 SER HA . 11443 1 171 . 1 1 16 16 SER HB2 H 1 3.892 0.007 . 2 . . . A 16 SER HB2 . 11443 1 172 . 1 1 16 16 SER HB3 H 1 3.892 0.007 . 2 . . . A 16 SER HB3 . 11443 1 173 . 1 1 16 16 SER C C 13 175.353 0.000 . 1 . . . A 16 SER C . 11443 1 174 . 1 1 16 16 SER CA C 13 60.282 0.327 . 1 . . . A 16 SER CA . 11443 1 175 . 1 1 16 16 SER CB C 13 59.852 0.407 . 1 . . . A 16 SER CB . 11443 1 176 . 1 1 16 16 SER N N 15 112.904 0.031 . 1 . . . A 16 SER N . 11443 1 177 . 1 1 17 17 GLN H H 1 7.845 0.006 . 1 . . . A 17 GLN H . 11443 1 178 . 1 1 17 17 GLN HA H 1 3.923 0.007 . 1 . . . A 17 GLN HA . 11443 1 179 . 1 1 17 17 GLN HB2 H 1 2.251 0.010 . 2 . . . A 17 GLN HB2 . 11443 1 180 . 1 1 17 17 GLN HB3 H 1 1.658 0.008 . 2 . . . A 17 GLN HB3 . 11443 1 181 . 1 1 17 17 GLN HG2 H 1 2.456 0.010 . 2 . . . A 17 GLN HG2 . 11443 1 182 . 1 1 17 17 GLN HG3 H 1 2.274 0.011 . 2 . . . A 17 GLN HG3 . 11443 1 183 . 1 1 17 17 GLN C C 13 176.798 0.034 . 1 . . . A 17 GLN C . 11443 1 184 . 1 1 17 17 GLN CA C 13 57.130 0.180 . 1 . . . A 17 GLN CA . 11443 1 185 . 1 1 17 17 GLN CB C 13 26.282 0.132 . 1 . . . A 17 GLN CB . 11443 1 186 . 1 1 17 17 GLN CG C 13 32.146 0.114 . 1 . . . A 17 GLN CG . 11443 1 187 . 1 1 17 17 GLN N N 15 120.895 0.026 . 1 . . . A 17 GLN N . 11443 1 188 . 1 1 18 18 MET H H 1 8.026 0.014 . 1 . . . A 18 MET H . 11443 1 189 . 1 1 18 18 MET HA H 1 4.115 0.009 . 1 . . . A 18 MET HA . 11443 1 190 . 1 1 18 18 MET HB2 H 1 1.871 0.009 . 2 . . . A 18 MET HB2 . 11443 1 191 . 1 1 18 18 MET HB3 H 1 1.635 0.019 . 2 . . . A 18 MET HB3 . 11443 1 192 . 1 1 18 18 MET HG2 H 1 2.050 0.006 . 2 . . . A 18 MET HG2 . 11443 1 193 . 1 1 18 18 MET HG3 H 1 2.486 0.010 . 2 . . . A 18 MET HG3 . 11443 1 194 . 1 1 18 18 MET HE1 H 1 0.865 0.005 . 1 . . . A 18 MET HE1 . 11443 1 195 . 1 1 18 18 MET HE2 H 1 0.865 0.005 . 1 . . . A 18 MET HE2 . 11443 1 196 . 1 1 18 18 MET HE3 H 1 0.865 0.005 . 1 . . . A 18 MET HE3 . 11443 1 197 . 1 1 18 18 MET C C 13 176.657 0.043 . 1 . . . A 18 MET C . 11443 1 198 . 1 1 18 18 MET CA C 13 57.899 0.144 . 1 . . . A 18 MET CA . 11443 1 199 . 1 1 18 18 MET CB C 13 30.329 0.121 . 1 . . . A 18 MET CB . 11443 1 200 . 1 1 18 18 MET CG C 13 32.244 0.098 . 1 . . . A 18 MET CG . 11443 1 201 . 1 1 18 18 MET CE C 13 14.753 0.008 . 1 . . . A 18 MET CE . 11443 1 202 . 1 1 18 18 MET N N 15 118.135 0.026 . 1 . . . A 18 MET N . 11443 1 203 . 1 1 19 19 LEU H H 1 8.954 0.009 . 1 . . . A 19 LEU H . 11443 1 204 . 1 1 19 19 LEU HA H 1 4.301 0.007 . 1 . . . A 19 LEU HA . 11443 1 205 . 1 1 19 19 LEU HB2 H 1 1.660 0.009 . 2 . . . A 19 LEU HB2 . 11443 1 206 . 1 1 19 19 LEU HB3 H 1 1.403 0.009 . 2 . . . A 19 LEU HB3 . 11443 1 207 . 1 1 19 19 LEU HG H 1 0.616 0.006 . 1 . . . A 19 LEU HG . 11443 1 208 . 1 1 19 19 LEU HD11 H 1 0.602 0.003 . 1 . . . A 19 LEU HD11 . 11443 1 209 . 1 1 19 19 LEU HD12 H 1 0.602 0.003 . 1 . . . A 19 LEU HD12 . 11443 1 210 . 1 1 19 19 LEU HD13 H 1 0.602 0.003 . 1 . . . A 19 LEU HD13 . 11443 1 211 . 1 1 19 19 LEU HD21 H 1 0.602 0.003 . 1 . . . A 19 LEU HD21 . 11443 1 212 . 1 1 19 19 LEU HD22 H 1 0.602 0.003 . 1 . . . A 19 LEU HD22 . 11443 1 213 . 1 1 19 19 LEU HD23 H 1 0.602 0.003 . 1 . . . A 19 LEU HD23 . 11443 1 214 . 1 1 19 19 LEU C C 13 179.539 0.015 . 1 . . . A 19 LEU C . 11443 1 215 . 1 1 19 19 LEU CA C 13 56.180 0.236 . 1 . . . A 19 LEU CA . 11443 1 216 . 1 1 19 19 LEU CB C 13 38.422 0.175 . 1 . . . A 19 LEU CB . 11443 1 217 . 1 1 19 19 LEU CG C 13 23.249 0.125 . 1 . . . A 19 LEU CG . 11443 1 218 . 1 1 19 19 LEU CD1 C 13 21.206 0.186 . 2 . . . A 19 LEU CD1 . 11443 1 219 . 1 1 19 19 LEU N N 15 122.635 0.021 . 1 . . . A 19 LEU N . 11443 1 220 . 1 1 20 20 SER H H 1 7.834 0.008 . 1 . . . A 20 SER H . 11443 1 221 . 1 1 20 20 SER HA H 1 4.121 0.012 . 1 . . . A 20 SER HA . 11443 1 222 . 1 1 20 20 SER HB2 H 1 3.877 0.012 . 2 . . . A 20 SER HB2 . 11443 1 223 . 1 1 20 20 SER HB3 H 1 3.877 0.012 . 2 . . . A 20 SER HB3 . 11443 1 224 . 1 1 20 20 SER C C 13 172.271 0.000 . 1 . . . A 20 SER C . 11443 1 225 . 1 1 20 20 SER CA C 13 59.883 0.419 . 1 . . . A 20 SER CA . 11443 1 226 . 1 1 20 20 SER CB C 13 60.761 0.175 . 1 . . . A 20 SER CB . 11443 1 227 . 1 1 20 20 SER N N 15 116.895 0.033 . 1 . . . A 20 SER N . 11443 1 228 . 1 1 21 21 MET H H 1 7.084 0.017 . 1 . . . A 21 MET H . 11443 1 229 . 1 1 21 21 MET HA H 1 3.491 0.007 . 1 . . . A 21 MET HA . 11443 1 230 . 1 1 21 21 MET HB2 H 1 2.126 0.008 . 2 . . . A 21 MET HB2 . 11443 1 231 . 1 1 21 21 MET HB3 H 1 1.805 0.008 . 2 . . . A 21 MET HB3 . 11443 1 232 . 1 1 21 21 MET HG2 H 1 1.482 0.011 . 2 . . . A 21 MET HG2 . 11443 1 233 . 1 1 21 21 MET HG3 H 1 2.408 0.009 . 2 . . . A 21 MET HG3 . 11443 1 234 . 1 1 21 21 MET HE1 H 1 1.780 0.003 . 1 . . . A 21 MET HE1 . 11443 1 235 . 1 1 21 21 MET HE2 H 1 1.780 0.003 . 1 . . . A 21 MET HE2 . 11443 1 236 . 1 1 21 21 MET HE3 H 1 1.780 0.003 . 1 . . . A 21 MET HE3 . 11443 1 237 . 1 1 21 21 MET C C 13 172.373 0.010 . 1 . . . A 21 MET C . 11443 1 238 . 1 1 21 21 MET CA C 13 54.323 0.031 . 1 . . . A 21 MET CA . 11443 1 239 . 1 1 21 21 MET CB C 13 31.861 0.111 . 1 . . . A 21 MET CB . 11443 1 240 . 1 1 21 21 MET CG C 13 29.635 0.086 . 1 . . . A 21 MET CG . 11443 1 241 . 1 1 21 21 MET CE C 13 15.985 0.006 . 1 . . . A 21 MET CE . 11443 1 242 . 1 1 21 21 MET N N 15 117.996 0.018 . 1 . . . A 21 MET N . 11443 1 243 . 1 1 22 22 GLY H H 1 7.521 0.005 . 1 . . . A 22 GLY H . 11443 1 244 . 1 1 22 22 GLY HA2 H 1 3.643 0.007 . 2 . . . A 22 GLY HA2 . 11443 1 245 . 1 1 22 22 GLY HA3 H 1 3.453 0.016 . 2 . . . A 22 GLY HA3 . 11443 1 246 . 1 1 22 22 GLY C C 13 172.251 0.023 . 1 . . . A 22 GLY C . 11443 1 247 . 1 1 22 22 GLY CA C 13 43.153 0.130 . 1 . . . A 22 GLY CA . 11443 1 248 . 1 1 22 22 GLY N N 15 103.645 0.026 . 1 . . . A 22 GLY N . 11443 1 249 . 1 1 23 23 PHE H H 1 7.264 0.006 . 1 . . . A 23 PHE H . 11443 1 250 . 1 1 23 23 PHE HA H 1 4.391 0.020 . 1 . . . A 23 PHE HA . 11443 1 251 . 1 1 23 23 PHE HB2 H 1 2.326 0.015 . 2 . . . A 23 PHE HB2 . 11443 1 252 . 1 1 23 23 PHE HB3 H 1 3.039 0.007 . 2 . . . A 23 PHE HB3 . 11443 1 253 . 1 1 23 23 PHE HD1 H 1 7.500 0.006 . 3 . . . A 23 PHE HD1 . 11443 1 254 . 1 1 23 23 PHE HD2 H 1 7.500 0.006 . 3 . . . A 23 PHE HD2 . 11443 1 255 . 1 1 23 23 PHE HE1 H 1 7.133 0.034 . 3 . . . A 23 PHE HE1 . 11443 1 256 . 1 1 23 23 PHE HE2 H 1 7.133 0.034 . 3 . . . A 23 PHE HE2 . 11443 1 257 . 1 1 23 23 PHE HZ H 1 6.703 0.024 . 1 . . . A 23 PHE HZ . 11443 1 258 . 1 1 23 23 PHE C C 13 170.274 0.004 . 1 . . . A 23 PHE C . 11443 1 259 . 1 1 23 23 PHE CA C 13 57.390 0.114 . 1 . . . A 23 PHE CA . 11443 1 260 . 1 1 23 23 PHE CB C 13 38.044 0.189 . 1 . . . A 23 PHE CB . 11443 1 261 . 1 1 23 23 PHE CD1 C 13 131.638 0.071 . 3 . . . A 23 PHE CD1 . 11443 1 262 . 1 1 23 23 PHE CE1 C 13 131.560 0.058 . 3 . . . A 23 PHE CE1 . 11443 1 263 . 1 1 23 23 PHE CZ C 13 128.799 0.069 . 1 . . . A 23 PHE CZ . 11443 1 264 . 1 1 23 23 PHE N N 15 118.321 0.019 . 1 . . . A 23 PHE N . 11443 1 265 . 1 1 24 24 SER H H 1 8.613 0.010 . 1 . . . A 24 SER H . 11443 1 266 . 1 1 24 24 SER HA H 1 4.477 0.014 . 1 . . . A 24 SER HA . 11443 1 267 . 1 1 24 24 SER HB2 H 1 3.935 0.009 . 2 . . . A 24 SER HB2 . 11443 1 268 . 1 1 24 24 SER HB3 H 1 3.760 0.009 . 2 . . . A 24 SER HB3 . 11443 1 269 . 1 1 24 24 SER C C 13 169.045 0.012 . 1 . . . A 24 SER C . 11443 1 270 . 1 1 24 24 SER CA C 13 55.129 0.269 . 1 . . . A 24 SER CA . 11443 1 271 . 1 1 24 24 SER CB C 13 63.648 0.230 . 1 . . . A 24 SER CB . 11443 1 272 . 1 1 24 24 SER N N 15 114.210 0.025 . 1 . . . A 24 SER N . 11443 1 273 . 1 1 25 25 ASP H H 1 8.463 0.007 . 1 . . . A 25 ASP H . 11443 1 274 . 1 1 25 25 ASP HA H 1 4.771 0.048 . 1 . . . A 25 ASP HA . 11443 1 275 . 1 1 25 25 ASP HB2 H 1 1.749 0.010 . 2 . . . A 25 ASP HB2 . 11443 1 276 . 1 1 25 25 ASP HB3 H 1 2.466 0.007 . 2 . . . A 25 ASP HB3 . 11443 1 277 . 1 1 25 25 ASP C C 13 174.976 0.013 . 1 . . . A 25 ASP C . 11443 1 278 . 1 1 25 25 ASP CA C 13 50.399 0.311 . 1 . . . A 25 ASP CA . 11443 1 279 . 1 1 25 25 ASP CB C 13 40.454 0.236 . 1 . . . A 25 ASP CB . 11443 1 280 . 1 1 25 25 ASP N N 15 119.009 0.029 . 1 . . . A 25 ASP N . 11443 1 281 . 1 1 26 26 GLU H H 1 8.892 0.006 . 1 . . . A 26 GLU H . 11443 1 282 . 1 1 26 26 GLU HA H 1 4.097 0.006 . 1 . . . A 26 GLU HA . 11443 1 283 . 1 1 26 26 GLU HB2 H 1 2.008 0.007 . 2 . . . A 26 GLU HB2 . 11443 1 284 . 1 1 26 26 GLU HB3 H 1 2.008 0.007 . 2 . . . A 26 GLU HB3 . 11443 1 285 . 1 1 26 26 GLU HG2 H 1 2.322 0.014 . 2 . . . A 26 GLU HG2 . 11443 1 286 . 1 1 26 26 GLU HG3 H 1 2.254 0.021 . 2 . . . A 26 GLU HG3 . 11443 1 287 . 1 1 26 26 GLU C C 13 176.937 0.014 . 1 . . . A 26 GLU C . 11443 1 288 . 1 1 26 26 GLU CA C 13 56.852 0.086 . 1 . . . A 26 GLU CA . 11443 1 289 . 1 1 26 26 GLU CB C 13 26.957 0.087 . 1 . . . A 26 GLU CB . 11443 1 290 . 1 1 26 26 GLU CG C 13 34.045 0.081 . 1 . . . A 26 GLU CG . 11443 1 291 . 1 1 26 26 GLU N N 15 123.976 0.023 . 1 . . . A 26 GLU N . 11443 1 292 . 1 1 27 27 GLY H H 1 9.241 0.022 . 1 . . . A 27 GLY H . 11443 1 293 . 1 1 27 27 GLY HA2 H 1 3.803 0.006 . 2 . . . A 27 GLY HA2 . 11443 1 294 . 1 1 27 27 GLY HA3 H 1 4.056 0.003 . 2 . . . A 27 GLY HA3 . 11443 1 295 . 1 1 27 27 GLY C C 13 172.518 0.004 . 1 . . . A 27 GLY C . 11443 1 296 . 1 1 27 27 GLY CA C 13 44.493 0.212 . 1 . . . A 27 GLY CA . 11443 1 297 . 1 1 27 27 GLY N N 15 116.280 0.037 . 1 . . . A 27 GLY N . 11443 1 298 . 1 1 28 28 GLY H H 1 8.306 0.009 . 1 . . . A 28 GLY H . 11443 1 299 . 1 1 28 28 GLY HA2 H 1 3.991 0.047 . 2 . . . A 28 GLY HA2 . 11443 1 300 . 1 1 28 28 GLY HA3 H 1 3.856 0.033 . 2 . . . A 28 GLY HA3 . 11443 1 301 . 1 1 28 28 GLY C C 13 173.304 0.058 . 1 . . . A 28 GLY C . 11443 1 302 . 1 1 28 28 GLY CA C 13 44.613 0.173 . 1 . . . A 28 GLY CA . 11443 1 303 . 1 1 28 28 GLY N N 15 108.517 0.028 . 1 . . . A 28 GLY N . 11443 1 304 . 1 1 29 29 TRP H H 1 6.933 0.006 . 1 . . . A 29 TRP H . 11443 1 305 . 1 1 29 29 TRP HA H 1 3.997 0.007 . 1 . . . A 29 TRP HA . 11443 1 306 . 1 1 29 29 TRP HB2 H 1 3.409 0.014 . 2 . . . A 29 TRP HB2 . 11443 1 307 . 1 1 29 29 TRP HB3 H 1 3.085 0.009 . 2 . . . A 29 TRP HB3 . 11443 1 308 . 1 1 29 29 TRP HD1 H 1 8.050 0.007 . 1 . . . A 29 TRP HD1 . 11443 1 309 . 1 1 29 29 TRP HE1 H 1 10.026 0.011 . 1 . . . A 29 TRP HE1 . 11443 1 310 . 1 1 29 29 TRP HE3 H 1 7.228 0.016 . 1 . . . A 29 TRP HE3 . 11443 1 311 . 1 1 29 29 TRP HZ2 H 1 7.751 0.007 . 1 . . . A 29 TRP HZ2 . 11443 1 312 . 1 1 29 29 TRP HZ3 H 1 6.730 0.010 . 1 . . . A 29 TRP HZ3 . 11443 1 313 . 1 1 29 29 TRP HH2 H 1 6.889 0.008 . 1 . . . A 29 TRP HH2 . 11443 1 314 . 1 1 29 29 TRP C C 13 173.708 0.050 . 1 . . . A 29 TRP C . 11443 1 315 . 1 1 29 29 TRP CA C 13 58.381 0.103 . 1 . . . A 29 TRP CA . 11443 1 316 . 1 1 29 29 TRP CB C 13 25.740 0.127 . 1 . . . A 29 TRP CB . 11443 1 317 . 1 1 29 29 TRP CD1 C 13 127.373 0.064 . 1 . . . A 29 TRP CD1 . 11443 1 318 . 1 1 29 29 TRP CE3 C 13 120.071 0.090 . 1 . . . A 29 TRP CE3 . 11443 1 319 . 1 1 29 29 TRP CZ2 C 13 115.722 0.035 . 1 . . . A 29 TRP CZ2 . 11443 1 320 . 1 1 29 29 TRP CZ3 C 13 121.157 0.092 . 1 . . . A 29 TRP CZ3 . 11443 1 321 . 1 1 29 29 TRP CH2 C 13 123.552 0.029 . 1 . . . A 29 TRP CH2 . 11443 1 322 . 1 1 29 29 TRP N N 15 118.304 0.020 . 1 . . . A 29 TRP N . 11443 1 323 . 1 1 29 29 TRP NE1 N 15 132.001 0.021 . 1 . . . A 29 TRP NE1 . 11443 1 324 . 1 1 30 30 LEU H H 1 7.482 0.008 . 1 . . . A 30 LEU H . 11443 1 325 . 1 1 30 30 LEU HA H 1 3.126 0.007 . 1 . . . A 30 LEU HA . 11443 1 326 . 1 1 30 30 LEU HB2 H 1 -0.311 0.012 . 2 . . . A 30 LEU HB2 . 11443 1 327 . 1 1 30 30 LEU HB3 H 1 0.938 0.016 . 2 . . . A 30 LEU HB3 . 11443 1 328 . 1 1 30 30 LEU HG H 1 0.766 0.017 . 1 . . . A 30 LEU HG . 11443 1 329 . 1 1 30 30 LEU HD11 H 1 0.164 0.008 . 1 . . . A 30 LEU HD11 . 11443 1 330 . 1 1 30 30 LEU HD12 H 1 0.164 0.008 . 1 . . . A 30 LEU HD12 . 11443 1 331 . 1 1 30 30 LEU HD13 H 1 0.164 0.008 . 1 . . . A 30 LEU HD13 . 11443 1 332 . 1 1 30 30 LEU HD21 H 1 0.192 0.005 . 1 . . . A 30 LEU HD21 . 11443 1 333 . 1 1 30 30 LEU HD22 H 1 0.192 0.005 . 1 . . . A 30 LEU HD22 . 11443 1 334 . 1 1 30 30 LEU HD23 H 1 0.192 0.005 . 1 . . . A 30 LEU HD23 . 11443 1 335 . 1 1 30 30 LEU C C 13 175.686 0.039 . 1 . . . A 30 LEU C . 11443 1 336 . 1 1 30 30 LEU CA C 13 54.768 0.294 . 1 . . . A 30 LEU CA . 11443 1 337 . 1 1 30 30 LEU CB C 13 38.414 0.247 . 1 . . . A 30 LEU CB . 11443 1 338 . 1 1 30 30 LEU CG C 13 24.426 0.322 . 1 . . . A 30 LEU CG . 11443 1 339 . 1 1 30 30 LEU CD1 C 13 20.403 0.102 . 2 . . . A 30 LEU CD1 . 11443 1 340 . 1 1 30 30 LEU CD2 C 13 24.045 0.030 . 2 . . . A 30 LEU CD2 . 11443 1 341 . 1 1 30 30 LEU N N 15 128.965 0.032 . 1 . . . A 30 LEU N . 11443 1 342 . 1 1 31 31 THR H H 1 8.664 0.008 . 1 . . . A 31 THR H . 11443 1 343 . 1 1 31 31 THR HA H 1 3.992 0.006 . 1 . . . A 31 THR HA . 11443 1 344 . 1 1 31 31 THR HB H 1 3.318 0.005 . 1 . . . A 31 THR HB . 11443 1 345 . 1 1 31 31 THR HG21 H 1 0.927 0.003 . 1 . . . A 31 THR HG21 . 11443 1 346 . 1 1 31 31 THR HG22 H 1 0.927 0.003 . 1 . . . A 31 THR HG22 . 11443 1 347 . 1 1 31 31 THR HG23 H 1 0.927 0.003 . 1 . . . A 31 THR HG23 . 11443 1 348 . 1 1 31 31 THR C C 13 173.511 0.000 . 1 . . . A 31 THR C . 11443 1 349 . 1 1 31 31 THR CA C 13 66.161 0.043 . 1 . . . A 31 THR CA . 11443 1 350 . 1 1 31 31 THR CB C 13 67.256 0.034 . 1 . . . A 31 THR CB . 11443 1 351 . 1 1 31 31 THR CG2 C 13 19.309 0.087 . 1 . . . A 31 THR CG2 . 11443 1 352 . 1 1 31 31 THR N N 15 121.296 0.039 . 1 . . . A 31 THR N . 11443 1 353 . 1 1 32 32 ARG H H 1 7.763 0.006 . 1 . . . A 32 ARG H . 11443 1 354 . 1 1 32 32 ARG HA H 1 3.977 0.006 . 1 . . . A 32 ARG HA . 11443 1 355 . 1 1 32 32 ARG HB2 H 1 1.718 0.021 . 2 . . . A 32 ARG HB2 . 11443 1 356 . 1 1 32 32 ARG HB3 H 1 1.627 0.017 . 2 . . . A 32 ARG HB3 . 11443 1 357 . 1 1 32 32 ARG HG2 H 1 1.770 0.018 . 2 . . . A 32 ARG HG2 . 11443 1 358 . 1 1 32 32 ARG HG3 H 1 1.348 0.010 . 2 . . . A 32 ARG HG3 . 11443 1 359 . 1 1 32 32 ARG HD2 H 1 3.226 0.018 . 2 . . . A 32 ARG HD2 . 11443 1 360 . 1 1 32 32 ARG HD3 H 1 3.027 0.016 . 2 . . . A 32 ARG HD3 . 11443 1 361 . 1 1 32 32 ARG C C 13 176.428 0.012 . 1 . . . A 32 ARG C . 11443 1 362 . 1 1 32 32 ARG CA C 13 57.950 0.097 . 1 . . . A 32 ARG CA . 11443 1 363 . 1 1 32 32 ARG CB C 13 28.322 0.144 . 1 . . . A 32 ARG CB . 11443 1 364 . 1 1 32 32 ARG CG C 13 26.481 0.116 . 1 . . . A 32 ARG CG . 11443 1 365 . 1 1 32 32 ARG CD C 13 41.508 0.096 . 1 . . . A 32 ARG CD . 11443 1 366 . 1 1 32 32 ARG N N 15 117.024 0.016 . 1 . . . A 32 ARG N . 11443 1 367 . 1 1 33 33 LEU H H 1 7.731 0.005 . 1 . . . A 33 LEU H . 11443 1 368 . 1 1 33 33 LEU HA H 1 3.967 0.006 . 1 . . . A 33 LEU HA . 11443 1 369 . 1 1 33 33 LEU HB2 H 1 1.664 0.010 . 2 . . . A 33 LEU HB2 . 11443 1 370 . 1 1 33 33 LEU HB3 H 1 1.495 0.009 . 2 . . . A 33 LEU HB3 . 11443 1 371 . 1 1 33 33 LEU HG H 1 1.052 0.025 . 1 . . . A 33 LEU HG . 11443 1 372 . 1 1 33 33 LEU HD11 H 1 0.816 0.005 . 1 . . . A 33 LEU HD11 . 11443 1 373 . 1 1 33 33 LEU HD12 H 1 0.816 0.005 . 1 . . . A 33 LEU HD12 . 11443 1 374 . 1 1 33 33 LEU HD13 H 1 0.816 0.005 . 1 . . . A 33 LEU HD13 . 11443 1 375 . 1 1 33 33 LEU HD21 H 1 0.824 0.005 . 1 . . . A 33 LEU HD21 . 11443 1 376 . 1 1 33 33 LEU HD22 H 1 0.824 0.005 . 1 . . . A 33 LEU HD22 . 11443 1 377 . 1 1 33 33 LEU HD23 H 1 0.824 0.005 . 1 . . . A 33 LEU HD23 . 11443 1 378 . 1 1 33 33 LEU C C 13 176.382 0.001 . 1 . . . A 33 LEU C . 11443 1 379 . 1 1 33 33 LEU CA C 13 56.212 0.177 . 1 . . . A 33 LEU CA . 11443 1 380 . 1 1 33 33 LEU CB C 13 39.681 0.132 . 1 . . . A 33 LEU CB . 11443 1 381 . 1 1 33 33 LEU CG C 13 25.538 0.039 . 1 . . . A 33 LEU CG . 11443 1 382 . 1 1 33 33 LEU CD1 C 13 21.708 0.098 . 2 . . . A 33 LEU CD1 . 11443 1 383 . 1 1 33 33 LEU CD2 C 13 24.804 0.062 . 2 . . . A 33 LEU CD2 . 11443 1 384 . 1 1 33 33 LEU N N 15 121.830 0.035 . 1 . . . A 33 LEU N . 11443 1 385 . 1 1 34 34 LEU H H 1 8.583 0.009 . 1 . . . A 34 LEU H . 11443 1 386 . 1 1 34 34 LEU HA H 1 3.340 0.007 . 1 . . . A 34 LEU HA . 11443 1 387 . 1 1 34 34 LEU HB2 H 1 1.810 0.007 . 2 . . . A 34 LEU HB2 . 11443 1 388 . 1 1 34 34 LEU HB3 H 1 0.858 0.017 . 2 . . . A 34 LEU HB3 . 11443 1 389 . 1 1 34 34 LEU HG H 1 1.215 0.010 . 1 . . . A 34 LEU HG . 11443 1 390 . 1 1 34 34 LEU HD11 H 1 0.464 0.007 . 1 . . . A 34 LEU HD11 . 11443 1 391 . 1 1 34 34 LEU HD12 H 1 0.464 0.007 . 1 . . . A 34 LEU HD12 . 11443 1 392 . 1 1 34 34 LEU HD13 H 1 0.464 0.007 . 1 . . . A 34 LEU HD13 . 11443 1 393 . 1 1 34 34 LEU HD21 H 1 0.381 0.010 . 1 . . . A 34 LEU HD21 . 11443 1 394 . 1 1 34 34 LEU HD22 H 1 0.381 0.010 . 1 . . . A 34 LEU HD22 . 11443 1 395 . 1 1 34 34 LEU HD23 H 1 0.381 0.010 . 1 . . . A 34 LEU HD23 . 11443 1 396 . 1 1 34 34 LEU C C 13 176.750 0.015 . 1 . . . A 34 LEU C . 11443 1 397 . 1 1 34 34 LEU CA C 13 56.615 0.183 . 1 . . . A 34 LEU CA . 11443 1 398 . 1 1 34 34 LEU CB C 13 40.189 0.103 . 1 . . . A 34 LEU CB . 11443 1 399 . 1 1 34 34 LEU CG C 13 25.789 0.055 . 1 . . . A 34 LEU CG . 11443 1 400 . 1 1 34 34 LEU CD1 C 13 23.099 0.073 . 2 . . . A 34 LEU CD1 . 11443 1 401 . 1 1 34 34 LEU CD2 C 13 20.332 0.164 . 2 . . . A 34 LEU CD2 . 11443 1 402 . 1 1 34 34 LEU N N 15 118.663 0.034 . 1 . . . A 34 LEU N . 11443 1 403 . 1 1 35 35 GLN H H 1 7.973 0.005 . 1 . . . A 35 GLN H . 11443 1 404 . 1 1 35 35 GLN HA H 1 3.368 0.007 . 1 . . . A 35 GLN HA . 11443 1 405 . 1 1 35 35 GLN HB2 H 1 2.224 0.010 . 2 . . . A 35 GLN HB2 . 11443 1 406 . 1 1 35 35 GLN HB3 H 1 1.851 0.005 . 2 . . . A 35 GLN HB3 . 11443 1 407 . 1 1 35 35 GLN HG2 H 1 2.573 0.009 . 2 . . . A 35 GLN HG2 . 11443 1 408 . 1 1 35 35 GLN HG3 H 1 2.360 0.007 . 2 . . . A 35 GLN HG3 . 11443 1 409 . 1 1 35 35 GLN C C 13 177.016 0.078 . 1 . . . A 35 GLN C . 11443 1 410 . 1 1 35 35 GLN CA C 13 57.907 0.068 . 1 . . . A 35 GLN CA . 11443 1 411 . 1 1 35 35 GLN CB C 13 26.501 0.145 . 1 . . . A 35 GLN CB . 11443 1 412 . 1 1 35 35 GLN CG C 13 32.760 0.084 . 1 . . . A 35 GLN CG . 11443 1 413 . 1 1 35 35 GLN N N 15 117.731 0.028 . 1 . . . A 35 GLN N . 11443 1 414 . 1 1 36 36 THR H H 1 8.005 0.005 . 1 . . . A 36 THR H . 11443 1 415 . 1 1 36 36 THR HA H 1 4.204 0.009 . 1 . . . A 36 THR HA . 11443 1 416 . 1 1 36 36 THR HB H 1 3.936 0.010 . 1 . . . A 36 THR HB . 11443 1 417 . 1 1 36 36 THR HG21 H 1 1.169 0.005 . 1 . . . A 36 THR HG21 . 11443 1 418 . 1 1 36 36 THR HG22 H 1 1.169 0.005 . 1 . . . A 36 THR HG22 . 11443 1 419 . 1 1 36 36 THR HG23 H 1 1.169 0.005 . 1 . . . A 36 THR HG23 . 11443 1 420 . 1 1 36 36 THR C C 13 172.652 0.017 . 1 . . . A 36 THR C . 11443 1 421 . 1 1 36 36 THR CA C 13 67.617 0.015 . 1 . . . A 36 THR CA . 11443 1 422 . 1 1 36 36 THR CB C 13 63.521 0.047 . 1 . . . A 36 THR CB . 11443 1 423 . 1 1 36 36 THR CG2 C 13 19.490 0.158 . 1 . . . A 36 THR CG2 . 11443 1 424 . 1 1 36 36 THR N N 15 114.193 0.029 . 1 . . . A 36 THR N . 11443 1 425 . 1 1 37 37 LYS H H 1 7.337 0.020 . 1 . . . A 37 LYS H . 11443 1 426 . 1 1 37 37 LYS HA H 1 4.337 0.009 . 1 . . . A 37 LYS HA . 11443 1 427 . 1 1 37 37 LYS HB2 H 1 1.374 0.012 . 2 . . . A 37 LYS HB2 . 11443 1 428 . 1 1 37 37 LYS HB3 H 1 2.040 0.008 . 2 . . . A 37 LYS HB3 . 11443 1 429 . 1 1 37 37 LYS HG2 H 1 0.766 0.010 . 2 . . . A 37 LYS HG2 . 11443 1 430 . 1 1 37 37 LYS HG3 H 1 0.766 0.010 . 2 . . . A 37 LYS HG3 . 11443 1 431 . 1 1 37 37 LYS HD2 H 1 1.204 0.012 . 2 . . . A 37 LYS HD2 . 11443 1 432 . 1 1 37 37 LYS HD3 H 1 1.370 0.006 . 2 . . . A 37 LYS HD3 . 11443 1 433 . 1 1 37 37 LYS HE2 H 1 2.555 0.017 . 2 . . . A 37 LYS HE2 . 11443 1 434 . 1 1 37 37 LYS HE3 H 1 2.759 0.004 . 2 . . . A 37 LYS HE3 . 11443 1 435 . 1 1 37 37 LYS C C 13 173.688 0.094 . 1 . . . A 37 LYS C . 11443 1 436 . 1 1 37 37 LYS CA C 13 50.910 0.120 . 1 . . . A 37 LYS CA . 11443 1 437 . 1 1 37 37 LYS CB C 13 28.557 0.180 . 1 . . . A 37 LYS CB . 11443 1 438 . 1 1 37 37 LYS CG C 13 21.579 0.059 . 1 . . . A 37 LYS CG . 11443 1 439 . 1 1 37 37 LYS CD C 13 25.466 0.098 . 1 . . . A 37 LYS CD . 11443 1 440 . 1 1 37 37 LYS CE C 13 40.652 0.093 . 1 . . . A 37 LYS CE . 11443 1 441 . 1 1 37 37 LYS N N 15 117.440 0.013 . 1 . . . A 37 LYS N . 11443 1 442 . 1 1 38 38 ASN H H 1 7.618 0.012 . 1 . . . A 38 ASN H . 11443 1 443 . 1 1 38 38 ASN HA H 1 3.501 0.005 . 1 . . . A 38 ASN HA . 11443 1 444 . 1 1 38 38 ASN HB2 H 1 2.866 0.005 . 2 . . . A 38 ASN HB2 . 11443 1 445 . 1 1 38 38 ASN HB3 H 1 2.350 0.006 . 2 . . . A 38 ASN HB3 . 11443 1 446 . 1 1 38 38 ASN C C 13 171.468 0.042 . 1 . . . A 38 ASN C . 11443 1 447 . 1 1 38 38 ASN CA C 13 52.836 0.175 . 1 . . . A 38 ASN CA . 11443 1 448 . 1 1 38 38 ASN CB C 13 35.361 0.140 . 1 . . . A 38 ASN CB . 11443 1 449 . 1 1 38 38 ASN N N 15 118.754 0.031 . 1 . . . A 38 ASN N . 11443 1 450 . 1 1 39 39 TYR H H 1 8.294 0.007 . 1 . . . A 39 TYR H . 11443 1 451 . 1 1 39 39 TYR HA H 1 3.288 0.010 . 1 . . . A 39 TYR HA . 11443 1 452 . 1 1 39 39 TYR HB2 H 1 2.928 0.005 . 2 . . . A 39 TYR HB2 . 11443 1 453 . 1 1 39 39 TYR HB3 H 1 2.928 0.005 . 2 . . . A 39 TYR HB3 . 11443 1 454 . 1 1 39 39 TYR HD1 H 1 6.494 0.018 . 3 . . . A 39 TYR HD1 . 11443 1 455 . 1 1 39 39 TYR HD2 H 1 6.494 0.018 . 3 . . . A 39 TYR HD2 . 11443 1 456 . 1 1 39 39 TYR HE1 H 1 6.544 0.043 . 3 . . . A 39 TYR HE1 . 11443 1 457 . 1 1 39 39 TYR HE2 H 1 6.544 0.043 . 3 . . . A 39 TYR HE2 . 11443 1 458 . 1 1 39 39 TYR C C 13 170.161 0.010 . 1 . . . A 39 TYR C . 11443 1 459 . 1 1 39 39 TYR CA C 13 57.016 0.106 . 1 . . . A 39 TYR CA . 11443 1 460 . 1 1 39 39 TYR CB C 13 33.028 0.200 . 1 . . . A 39 TYR CB . 11443 1 461 . 1 1 39 39 TYR CD1 C 13 132.180 0.050 . 3 . . . A 39 TYR CD1 . 11443 1 462 . 1 1 39 39 TYR CE1 C 13 118.196 0.049 . 3 . . . A 39 TYR CE1 . 11443 1 463 . 1 1 39 39 TYR N N 15 107.599 0.029 . 1 . . . A 39 TYR N . 11443 1 464 . 1 1 40 40 ASP H H 1 6.920 0.006 . 1 . . . A 40 ASP H . 11443 1 465 . 1 1 40 40 ASP HA H 1 4.492 0.011 . 1 . . . A 40 ASP HA . 11443 1 466 . 1 1 40 40 ASP HB2 H 1 2.366 0.010 . 2 . . . A 40 ASP HB2 . 11443 1 467 . 1 1 40 40 ASP HB3 H 1 2.902 0.015 . 2 . . . A 40 ASP HB3 . 11443 1 468 . 1 1 40 40 ASP C C 13 172.777 0.009 . 1 . . . A 40 ASP C . 11443 1 469 . 1 1 40 40 ASP CA C 13 51.503 0.205 . 1 . . . A 40 ASP CA . 11443 1 470 . 1 1 40 40 ASP CB C 13 40.230 0.308 . 1 . . . A 40 ASP CB . 11443 1 471 . 1 1 40 40 ASP N N 15 119.841 0.024 . 1 . . . A 40 ASP N . 11443 1 472 . 1 1 41 41 ILE H H 1 8.383 0.005 . 1 . . . A 41 ILE H . 11443 1 473 . 1 1 41 41 ILE HA H 1 3.320 0.006 . 1 . . . A 41 ILE HA . 11443 1 474 . 1 1 41 41 ILE HB H 1 1.628 0.007 . 1 . . . A 41 ILE HB . 11443 1 475 . 1 1 41 41 ILE HG12 H 1 0.975 0.012 . 2 . . . A 41 ILE HG12 . 11443 1 476 . 1 1 41 41 ILE HG13 H 1 0.975 0.012 . 2 . . . A 41 ILE HG13 . 11443 1 477 . 1 1 41 41 ILE HG21 H 1 0.776 0.009 . 1 . . . A 41 ILE HG21 . 11443 1 478 . 1 1 41 41 ILE HG22 H 1 0.776 0.009 . 1 . . . A 41 ILE HG22 . 11443 1 479 . 1 1 41 41 ILE HG23 H 1 0.776 0.009 . 1 . . . A 41 ILE HG23 . 11443 1 480 . 1 1 41 41 ILE HD11 H 1 0.693 0.010 . 1 . . . A 41 ILE HD11 . 11443 1 481 . 1 1 41 41 ILE HD12 H 1 0.693 0.010 . 1 . . . A 41 ILE HD12 . 11443 1 482 . 1 1 41 41 ILE HD13 H 1 0.693 0.010 . 1 . . . A 41 ILE HD13 . 11443 1 483 . 1 1 41 41 ILE C C 13 174.785 0.014 . 1 . . . A 41 ILE C . 11443 1 484 . 1 1 41 41 ILE CA C 13 63.305 0.099 . 1 . . . A 41 ILE CA . 11443 1 485 . 1 1 41 41 ILE CB C 13 36.289 0.130 . 1 . . . A 41 ILE CB . 11443 1 486 . 1 1 41 41 ILE CG1 C 13 26.511 0.110 . 1 . . . A 41 ILE CG1 . 11443 1 487 . 1 1 41 41 ILE CG2 C 13 12.739 0.364 . 1 . . . A 41 ILE CG2 . 11443 1 488 . 1 1 41 41 ILE CD1 C 13 14.998 0.034 . 1 . . . A 41 ILE CD1 . 11443 1 489 . 1 1 41 41 ILE N N 15 126.792 0.024 . 1 . . . A 41 ILE N . 11443 1 490 . 1 1 42 42 GLY H H 1 8.191 0.021 . 1 . . . A 42 GLY H . 11443 1 491 . 1 1 42 42 GLY HA2 H 1 3.707 0.008 . 2 . . . A 42 GLY HA2 . 11443 1 492 . 1 1 42 42 GLY HA3 H 1 3.265 0.013 . 2 . . . A 42 GLY HA3 . 11443 1 493 . 1 1 42 42 GLY C C 13 172.198 0.010 . 1 . . . A 42 GLY C . 11443 1 494 . 1 1 42 42 GLY CA C 13 45.906 0.151 . 1 . . . A 42 GLY CA . 11443 1 495 . 1 1 42 42 GLY N N 15 108.098 0.035 . 1 . . . A 42 GLY N . 11443 1 496 . 1 1 43 43 ALA H H 1 7.891 0.006 . 1 . . . A 43 ALA H . 11443 1 497 . 1 1 43 43 ALA HA H 1 4.029 0.012 . 1 . . . A 43 ALA HA . 11443 1 498 . 1 1 43 43 ALA HB1 H 1 1.330 0.014 . 1 . . . A 43 ALA HB1 . 11443 1 499 . 1 1 43 43 ALA HB2 H 1 1.330 0.014 . 1 . . . A 43 ALA HB2 . 11443 1 500 . 1 1 43 43 ALA HB3 H 1 1.330 0.014 . 1 . . . A 43 ALA HB3 . 11443 1 501 . 1 1 43 43 ALA C C 13 178.782 0.008 . 1 . . . A 43 ALA C . 11443 1 502 . 1 1 43 43 ALA CA C 13 52.476 0.101 . 1 . . . A 43 ALA CA . 11443 1 503 . 1 1 43 43 ALA CB C 13 16.823 0.250 . 1 . . . A 43 ALA CB . 11443 1 504 . 1 1 43 43 ALA N N 15 123.513 0.028 . 1 . . . A 43 ALA N . 11443 1 505 . 1 1 44 44 ALA H H 1 8.089 0.009 . 1 . . . A 44 ALA H . 11443 1 506 . 1 1 44 44 ALA HA H 1 3.649 0.007 . 1 . . . A 44 ALA HA . 11443 1 507 . 1 1 44 44 ALA HB1 H 1 1.022 0.006 . 1 . . . A 44 ALA HB1 . 11443 1 508 . 1 1 44 44 ALA HB2 H 1 1.022 0.006 . 1 . . . A 44 ALA HB2 . 11443 1 509 . 1 1 44 44 ALA HB3 H 1 1.022 0.006 . 1 . . . A 44 ALA HB3 . 11443 1 510 . 1 1 44 44 ALA C C 13 176.379 0.012 . 1 . . . A 44 ALA C . 11443 1 511 . 1 1 44 44 ALA CA C 13 54.090 0.122 . 1 . . . A 44 ALA CA . 11443 1 512 . 1 1 44 44 ALA CB C 13 15.110 0.077 . 1 . . . A 44 ALA CB . 11443 1 513 . 1 1 44 44 ALA N N 15 121.634 0.019 . 1 . . . A 44 ALA N . 11443 1 514 . 1 1 45 45 LEU H H 1 8.611 0.007 . 1 . . . A 45 LEU H . 11443 1 515 . 1 1 45 45 LEU HA H 1 3.675 0.008 . 1 . . . A 45 LEU HA . 11443 1 516 . 1 1 45 45 LEU HB2 H 1 1.845 0.013 . 2 . . . A 45 LEU HB2 . 11443 1 517 . 1 1 45 45 LEU HB3 H 1 1.221 0.008 . 2 . . . A 45 LEU HB3 . 11443 1 518 . 1 1 45 45 LEU HG H 1 1.645 0.014 . 1 . . . A 45 LEU HG . 11443 1 519 . 1 1 45 45 LEU HD11 H 1 0.575 0.014 . 1 . . . A 45 LEU HD11 . 11443 1 520 . 1 1 45 45 LEU HD12 H 1 0.575 0.014 . 1 . . . A 45 LEU HD12 . 11443 1 521 . 1 1 45 45 LEU HD13 H 1 0.575 0.014 . 1 . . . A 45 LEU HD13 . 11443 1 522 . 1 1 45 45 LEU HD21 H 1 0.575 0.014 . 1 . . . A 45 LEU HD21 . 11443 1 523 . 1 1 45 45 LEU HD22 H 1 0.575 0.014 . 1 . . . A 45 LEU HD22 . 11443 1 524 . 1 1 45 45 LEU HD23 H 1 0.575 0.014 . 1 . . . A 45 LEU HD23 . 11443 1 525 . 1 1 45 45 LEU C C 13 176.858 0.010 . 1 . . . A 45 LEU C . 11443 1 526 . 1 1 45 45 LEU CA C 13 56.184 0.071 . 1 . . . A 45 LEU CA . 11443 1 527 . 1 1 45 45 LEU CB C 13 39.037 0.225 . 1 . . . A 45 LEU CB . 11443 1 528 . 1 1 45 45 LEU CG C 13 24.885 0.259 . 1 . . . A 45 LEU CG . 11443 1 529 . 1 1 45 45 LEU CD1 C 13 25.252 0.044 . 2 . . . A 45 LEU CD1 . 11443 1 530 . 1 1 45 45 LEU N N 15 118.503 0.022 . 1 . . . A 45 LEU N . 11443 1 531 . 1 1 46 46 ASP H H 1 8.087 0.004 . 1 . . . A 46 ASP H . 11443 1 532 . 1 1 46 46 ASP HA H 1 4.286 0.008 . 1 . . . A 46 ASP HA . 11443 1 533 . 1 1 46 46 ASP HB2 H 1 2.626 0.022 . 2 . . . A 46 ASP HB2 . 11443 1 534 . 1 1 46 46 ASP HB3 H 1 2.703 0.027 . 2 . . . A 46 ASP HB3 . 11443 1 535 . 1 1 46 46 ASP C C 13 175.189 0.038 . 1 . . . A 46 ASP C . 11443 1 536 . 1 1 46 46 ASP CA C 13 55.360 0.194 . 1 . . . A 46 ASP CA . 11443 1 537 . 1 1 46 46 ASP CB C 13 37.955 0.235 . 1 . . . A 46 ASP CB . 11443 1 538 . 1 1 46 46 ASP N N 15 119.712 0.033 . 1 . . . A 46 ASP N . 11443 1 539 . 1 1 47 47 THR H H 1 7.581 0.014 . 1 . . . A 47 THR H . 11443 1 540 . 1 1 47 47 THR HA H 1 4.171 0.011 . 1 . . . A 47 THR HA . 11443 1 541 . 1 1 47 47 THR HB H 1 3.955 0.007 . 1 . . . A 47 THR HB . 11443 1 542 . 1 1 47 47 THR HG21 H 1 1.131 0.020 . 1 . . . A 47 THR HG21 . 11443 1 543 . 1 1 47 47 THR HG22 H 1 1.131 0.020 . 1 . . . A 47 THR HG22 . 11443 1 544 . 1 1 47 47 THR HG23 H 1 1.131 0.020 . 1 . . . A 47 THR HG23 . 11443 1 545 . 1 1 47 47 THR C C 13 173.577 0.012 . 1 . . . A 47 THR C . 11443 1 546 . 1 1 47 47 THR CA C 13 67.465 0.033 . 1 . . . A 47 THR CA . 11443 1 547 . 1 1 47 47 THR CB C 13 65.159 1.190 . 1 . . . A 47 THR CB . 11443 1 548 . 1 1 47 47 THR CG2 C 13 19.969 0.091 . 1 . . . A 47 THR CG2 . 11443 1 549 . 1 1 47 47 THR N N 15 116.324 0.028 . 1 . . . A 47 THR N . 11443 1 550 . 1 1 48 48 ILE H H 1 7.931 0.007 . 1 . . . A 48 ILE H . 11443 1 551 . 1 1 48 48 ILE HA H 1 3.611 0.018 . 1 . . . A 48 ILE HA . 11443 1 552 . 1 1 48 48 ILE HB H 1 1.697 0.014 . 1 . . . A 48 ILE HB . 11443 1 553 . 1 1 48 48 ILE HG12 H 1 1.042 0.014 . 2 . . . A 48 ILE HG12 . 11443 1 554 . 1 1 48 48 ILE HG13 H 1 1.659 0.007 . 2 . . . A 48 ILE HG13 . 11443 1 555 . 1 1 48 48 ILE HG21 H 1 0.474 0.007 . 1 . . . A 48 ILE HG21 . 11443 1 556 . 1 1 48 48 ILE HG22 H 1 0.474 0.007 . 1 . . . A 48 ILE HG22 . 11443 1 557 . 1 1 48 48 ILE HG23 H 1 0.474 0.007 . 1 . . . A 48 ILE HG23 . 11443 1 558 . 1 1 48 48 ILE HD11 H 1 0.916 0.007 . 1 . . . A 48 ILE HD11 . 11443 1 559 . 1 1 48 48 ILE HD12 H 1 0.916 0.007 . 1 . . . A 48 ILE HD12 . 11443 1 560 . 1 1 48 48 ILE HD13 H 1 0.916 0.007 . 1 . . . A 48 ILE HD13 . 11443 1 561 . 1 1 48 48 ILE C C 13 174.639 0.008 . 1 . . . A 48 ILE C . 11443 1 562 . 1 1 48 48 ILE CA C 13 62.933 0.220 . 1 . . . A 48 ILE CA . 11443 1 563 . 1 1 48 48 ILE CB C 13 37.196 0.152 . 1 . . . A 48 ILE CB . 11443 1 564 . 1 1 48 48 ILE CG1 C 13 27.517 0.056 . 1 . . . A 48 ILE CG1 . 11443 1 565 . 1 1 48 48 ILE CG2 C 13 12.437 0.056 . 1 . . . A 48 ILE CG2 . 11443 1 566 . 1 1 48 48 ILE CD1 C 13 15.615 0.075 . 1 . . . A 48 ILE CD1 . 11443 1 567 . 1 1 48 48 ILE N N 15 122.853 0.020 . 1 . . . A 48 ILE N . 11443 1 568 . 1 1 49 49 GLN H H 1 7.936 0.008 . 1 . . . A 49 GLN H . 11443 1 569 . 1 1 49 49 GLN HA H 1 3.909 0.008 . 1 . . . A 49 GLN HA . 11443 1 570 . 1 1 49 49 GLN HB2 H 1 1.948 0.013 . 2 . . . A 49 GLN HB2 . 11443 1 571 . 1 1 49 49 GLN HB3 H 1 1.774 0.012 . 2 . . . A 49 GLN HB3 . 11443 1 572 . 1 1 49 49 GLN HG2 H 1 1.966 0.003 . 2 . . . A 49 GLN HG2 . 11443 1 573 . 1 1 49 49 GLN HG3 H 1 2.019 0.019 . 2 . . . A 49 GLN HG3 . 11443 1 574 . 1 1 49 49 GLN C C 13 174.094 0.047 . 1 . . . A 49 GLN C . 11443 1 575 . 1 1 49 49 GLN CA C 13 55.694 0.276 . 1 . . . A 49 GLN CA . 11443 1 576 . 1 1 49 49 GLN CB C 13 26.619 0.183 . 1 . . . A 49 GLN CB . 11443 1 577 . 1 1 49 49 GLN CG C 13 31.369 0.126 . 1 . . . A 49 GLN CG . 11443 1 578 . 1 1 49 49 GLN N N 15 119.037 0.034 . 1 . . . A 49 GLN N . 11443 1 579 . 1 1 50 50 TYR H H 1 7.852 0.004 . 1 . . . A 50 TYR H . 11443 1 580 . 1 1 50 50 TYR HA H 1 4.539 0.026 . 1 . . . A 50 TYR HA . 11443 1 581 . 1 1 50 50 TYR HB2 H 1 2.858 0.020 . 2 . . . A 50 TYR HB2 . 11443 1 582 . 1 1 50 50 TYR HB3 H 1 3.114 0.012 . 2 . . . A 50 TYR HB3 . 11443 1 583 . 1 1 50 50 TYR HD1 H 1 7.057 0.006 . 3 . . . A 50 TYR HD1 . 11443 1 584 . 1 1 50 50 TYR HD2 H 1 7.057 0.006 . 3 . . . A 50 TYR HD2 . 11443 1 585 . 1 1 50 50 TYR HE1 H 1 6.676 0.005 . 3 . . . A 50 TYR HE1 . 11443 1 586 . 1 1 50 50 TYR HE2 H 1 6.676 0.005 . 3 . . . A 50 TYR HE2 . 11443 1 587 . 1 1 50 50 TYR C C 13 173.578 0.037 . 1 . . . A 50 TYR C . 11443 1 588 . 1 1 50 50 TYR CA C 13 56.662 0.190 . 1 . . . A 50 TYR CA . 11443 1 589 . 1 1 50 50 TYR CB C 13 36.538 0.179 . 1 . . . A 50 TYR CB . 11443 1 590 . 1 1 50 50 TYR CD1 C 13 133.183 0.005 . 3 . . . A 50 TYR CD1 . 11443 1 591 . 1 1 50 50 TYR CE1 C 13 118.113 0.045 . 3 . . . A 50 TYR CE1 . 11443 1 592 . 1 1 50 50 TYR N N 15 118.145 0.030 . 1 . . . A 50 TYR N . 11443 1 593 . 1 1 51 51 SER H H 1 7.843 0.004 . 1 . . . A 51 SER H . 11443 1 594 . 1 1 51 51 SER HA H 1 4.317 0.007 . 1 . . . A 51 SER HA . 11443 1 595 . 1 1 51 51 SER HB2 H 1 3.782 0.010 . 2 . . . A 51 SER HB2 . 11443 1 596 . 1 1 51 51 SER HB3 H 1 3.782 0.010 . 2 . . . A 51 SER HB3 . 11443 1 597 . 1 1 51 51 SER C C 13 171.224 0.011 . 1 . . . A 51 SER C . 11443 1 598 . 1 1 51 51 SER CA C 13 56.959 0.216 . 1 . . . A 51 SER CA . 11443 1 599 . 1 1 51 51 SER CB C 13 62.172 0.337 . 1 . . . A 51 SER CB . 11443 1 600 . 1 1 51 51 SER N N 15 115.717 0.024 . 1 . . . A 51 SER N . 11443 1 601 . 1 1 52 52 LYS H H 1 8.030 0.004 . 1 . . . A 52 LYS H . 11443 1 602 . 1 1 52 52 LYS HA H 1 4.169 0.007 . 1 . . . A 52 LYS HA . 11443 1 603 . 1 1 52 52 LYS HB2 H 1 1.681 0.011 . 2 . . . A 52 LYS HB2 . 11443 1 604 . 1 1 52 52 LYS HB3 H 1 1.591 0.013 . 2 . . . A 52 LYS HB3 . 11443 1 605 . 1 1 52 52 LYS HG2 H 1 1.253 0.011 . 2 . . . A 52 LYS HG2 . 11443 1 606 . 1 1 52 52 LYS HG3 H 1 1.276 0.007 . 2 . . . A 52 LYS HG3 . 11443 1 607 . 1 1 52 52 LYS HD2 H 1 1.504 0.005 . 2 . . . A 52 LYS HD2 . 11443 1 608 . 1 1 52 52 LYS HD3 H 1 1.504 0.005 . 2 . . . A 52 LYS HD3 . 11443 1 609 . 1 1 52 52 LYS HE2 H 1 2.802 0.003 . 2 . . . A 52 LYS HE2 . 11443 1 610 . 1 1 52 52 LYS C C 13 172.719 0.032 . 1 . . . A 52 LYS C . 11443 1 611 . 1 1 52 52 LYS CA C 13 54.464 0.239 . 1 . . . A 52 LYS CA . 11443 1 612 . 1 1 52 52 LYS CB C 13 30.954 0.154 . 1 . . . A 52 LYS CB . 11443 1 613 . 1 1 52 52 LYS CG C 13 22.795 0.139 . 1 . . . A 52 LYS CG . 11443 1 614 . 1 1 52 52 LYS CD C 13 27.133 0.124 . 1 . . . A 52 LYS CD . 11443 1 615 . 1 1 52 52 LYS CE C 13 40.276 0.145 . 1 . . . A 52 LYS CE . 11443 1 616 . 1 1 52 52 LYS N N 15 122.914 0.021 . 1 . . . A 52 LYS N . 11443 1 617 . 1 1 53 53 HIS H H 1 7.868 0.004 . 1 . . . A 53 HIS H . 11443 1 618 . 1 1 53 53 HIS HA H 1 4.236 0.014 . 1 . . . A 53 HIS HA . 11443 1 619 . 1 1 53 53 HIS HB2 H 1 2.972 0.010 . 2 . . . A 53 HIS HB2 . 11443 1 620 . 1 1 53 53 HIS HB3 H 1 2.839 0.007 . 2 . . . A 53 HIS HB3 . 11443 1 621 . 1 1 53 53 HIS HD2 H 1 6.876 0.052 . 1 . . . A 53 HIS HD2 . 11443 1 622 . 1 1 53 53 HIS C C 13 176.420 0.000 . 1 . . . A 53 HIS C . 11443 1 623 . 1 1 53 53 HIS CA C 13 55.404 0.025 . 1 . . . A 53 HIS CA . 11443 1 624 . 1 1 53 53 HIS CB C 13 28.645 0.024 . 1 . . . A 53 HIS CB . 11443 1 625 . 1 1 53 53 HIS CD2 C 13 119.820 0.097 . 1 . . . A 53 HIS CD2 . 11443 1 626 . 1 1 53 53 HIS N N 15 125.249 0.024 . 1 . . . A 53 HIS N . 11443 1 stop_ save_