data_15271 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15271 _Entry.Title ; Solution structure of the Somatomedin B domain from vitronectin produced in Pichia pastoris ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-05-30 _Entry.Accession_date 2007-05-30 _Entry.Last_release_date 2007-12-19 _Entry.Original_release_date 2007-12-19 _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 'This is the NMR structure of the SMB domain from vitronectin' _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 Magnus Kjaergaard . . . 15271 2 Henrik Gaardsvoll . . . 15271 3 Daniel Hirschberg . . . 15271 4 Steen Nielbo . . . 15271 5 Anand Mayasundari . . . 15271 6 Cynthia Peterson . B. . 15271 7 Anna Jansson . . . 15271 8 Thomas Jorgensen . J.D. . 15271 9 Flemming Poulsen . M. . 15271 10 Michael Ploug . . . 15271 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'disulfide-rich domain' . 15271 PAI-1 . 15271 'somatomedin B domain' . 15271 uPAR . 15271 vitronectin . 15271 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15271 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 166 15271 '15N chemical shifts' 44 15271 '1H chemical shifts' 270 15271 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 . . 2007-12-19 2007-05-30 original author . 15271 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6160 'Same domain, homonuclear' 15271 PDB 1oc0 'Complex of same domain' 15271 PDB 1s4g 'Same domain, wrong disulfides' 15271 PDB 1ssu 'Same domain, wrong disulfides' 15271 PDB 2JQ8 'BMRB Entry Tracking System' 15271 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15271 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17766387 _Citation.Full_citation . _Citation.Title 'Solution structure of recombinant Somatomedin B domain from vitronectin produced in Pichia pastoris' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _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 1934 _Citation.Page_last 1945 _Citation.Year 2007 _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 Magnus Kjaergaard . . . 15271 1 2 Henrik Gaardsvoll . . . 15271 1 3 Daniel Hirschberg . . . 15271 1 4 Steen Nielbo . . . 15271 1 5 Anand Mayasundari . . . 15271 1 6 Cynthia Peterson . B. . 15271 1 7 Anna Jansson . . . 15271 1 8 Thomas Jorgensen . J.D. . 15271 1 9 Flemming Poulsen . M. . 15271 1 10 Michael Ploug . . . 15271 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'disulfide-rich domain' 15271 1 NMR 15271 1 PAI-1 15271 1 SMB 15271 1 'somatomedin B' 15271 1 uPAR 15271 1 vitronectin 15271 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15271 _Assembly.ID 1 _Assembly.Name 'SMB domain from vitronectin' _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 'Somatomedin B' 1 $SMB A . yes native no no . . . 15271 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 'Somatomedin B' 1 CYS 5 5 SG . 1 'Somatomedin B' 1 CYS 21 21 SG . . 3 CYS SG . . 21 CYS SG 15271 1 2 disulfide single . 1 'Somatomedin B' 1 CYS 9 9 SG . 1 'Somatomedin B' 1 CYS 39 39 SG . . 9 CYS SG . . 39 CYS SG 15271 1 3 disulfide single . 1 'Somatomedin B' 1 CYS 19 19 SG . 1 'Somatomedin B' 1 CYS 32 32 SG . . 19 CYS SG . . 32 CYS SG 15271 1 4 disulfide single . 1 'Somatomedin B' 1 CYS 25 25 SG . 1 'Somatomedin B' 1 CYS 31 31 SG . . 25 CYS SG . . 31 CYS SG 15271 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SMB _Entity.Sf_category entity _Entity.Sf_framecode SMB _Entity.Entry_ID 15271 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SMB _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 ; DQESCKGRCTEGFNVDKKCQ CDELCSYYQSCCTDYTAECK PQVTRGDHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer 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 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Somatomedin B domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5346.906 _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 PDB 1OC0 . "Plasminogen Activator Inhibitor-1 Complex With Somatomedin B Domain Of Vitronectin" . . . . . 88.68 51 100.00 100.00 1.45e-24 . . . . 15271 1 2 no PDB 1S4G . "Somatomedin-b Domain Of Human Plasma Vitronectin." . . . . . 88.68 51 100.00 100.00 1.45e-24 . . . . 15271 1 3 no PDB 1SSU . "Structural And Biochemical Evidence For Disulfide Bond Heterogeneity In Active Forms Of The Somatomedin B Domain Of Human Vitro" . . . . . 88.68 51 100.00 100.00 1.45e-24 . . . . 15271 1 4 no PDB 2JQ8 . "Solution Structure Of The Somatomedin B Domain From Vitronectin Produced In Pichia Pastoris" . . . . . 100.00 53 100.00 100.00 5.18e-29 . . . . 15271 1 5 no PDB 3BT1 . "Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex" . . . . . 75.47 40 100.00 100.00 6.61e-19 . . . . 15271 1 6 no PDB 3BT2 . "Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex" . . . . . 75.47 40 100.00 100.00 6.61e-19 . . . . 15271 1 7 no PDB 4K24 . "Structure Of Anti-upar Fab Atn-658 In Complex With Upar" . . . . . 75.47 40 100.00 100.00 6.61e-19 . . . . 15271 1 8 no DBJ BAG35807 . "unnamed protein product [Homo sapiens]" . . . . . 88.68 478 100.00 100.00 5.84e-24 . . . . 15271 1 9 no DBJ BAI47214 . "vitronectin [synthetic construct]" . . . . . 88.68 478 100.00 100.00 5.84e-24 . . . . 15271 1 10 no EMBL CAA26933 . "unnamed protein product [Homo sapiens]" . . . . . 88.68 478 100.00 100.00 6.09e-24 . . . . 15271 1 11 no EMBL CAA28659 . "unnamed protein product [Homo sapiens]" . . . . . 88.68 478 100.00 100.00 5.55e-24 . . . . 15271 1 12 no EMBL CAI29588 . "hypothetical protein [Pongo abelii]" . . . . . 88.68 478 97.87 97.87 2.37e-23 . . . . 15271 1 13 no GB AAH05046 . "Vitronectin [Homo sapiens]" . . . . . 88.68 478 100.00 100.00 5.44e-24 . . . . 15271 1 14 no GB AAK60270 . "vitronectin [Homo sapiens]" . . . . . 88.68 478 100.00 100.00 5.84e-24 . . . . 15271 1 15 no GB ABM84320 . "vitronectin [synthetic construct]" . . . . . 88.68 478 100.00 100.00 5.44e-24 . . . . 15271 1 16 no GB ABM87715 . "vitronectin [synthetic construct]" . . . . . 88.68 478 100.00 100.00 5.44e-24 . . . . 15271 1 17 no GB ADL14521 . "vitronectin [Homo sapiens]" . . . . . 88.68 478 100.00 100.00 5.84e-24 . . . . 15271 1 18 no REF NP_000629 . "vitronectin precursor [Homo sapiens]" . . . . . 88.68 478 100.00 100.00 5.84e-24 . . . . 15271 1 19 no REF NP_001127063 . "vitronectin precursor [Pongo abelii]" . . . . . 88.68 478 97.87 97.87 2.37e-23 . . . . 15271 1 20 no REF XP_001106884 . "PREDICTED: vitronectin [Macaca mulatta]" . . . . . 88.68 479 97.87 97.87 2.01e-23 . . . . 15271 1 21 no REF XP_001146856 . "PREDICTED: vitronectin [Pan troglodytes]" . . . . . 88.68 478 97.87 97.87 2.68e-23 . . . . 15271 1 22 no REF XP_003912541 . "PREDICTED: vitronectin [Papio anubis]" . . . . . 88.68 479 97.87 97.87 2.57e-23 . . . . 15271 1 23 no SP P04004 . "RecName: Full=Vitronectin; Short=VN; AltName: Full=S-protein; AltName: Full=Serum-spreading factor; AltName: Full=V75; Contains" . . . . . 88.68 478 100.00 100.00 5.84e-24 . . . . 15271 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell adhesion' 15271 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 . ASP . 15271 1 2 . GLN . 15271 1 3 . GLU . 15271 1 4 . SER . 15271 1 5 . CYS . 15271 1 6 . LYS . 15271 1 7 . GLY . 15271 1 8 . ARG . 15271 1 9 . CYS . 15271 1 10 . THR . 15271 1 11 . GLU . 15271 1 12 . GLY . 15271 1 13 . PHE . 15271 1 14 . ASN . 15271 1 15 . VAL . 15271 1 16 . ASP . 15271 1 17 . LYS . 15271 1 18 . LYS . 15271 1 19 . CYS . 15271 1 20 . GLN . 15271 1 21 . CYS . 15271 1 22 . ASP . 15271 1 23 . GLU . 15271 1 24 . LEU . 15271 1 25 . CYS . 15271 1 26 . SER . 15271 1 27 . TYR . 15271 1 28 . TYR . 15271 1 29 . GLN . 15271 1 30 . SER . 15271 1 31 . CYS . 15271 1 32 . CYS . 15271 1 33 . THR . 15271 1 34 . ASP . 15271 1 35 . TYR . 15271 1 36 . THR . 15271 1 37 . ALA . 15271 1 38 . GLU . 15271 1 39 . CYS . 15271 1 40 . LYS . 15271 1 41 . PRO . 15271 1 42 . GLN . 15271 1 43 . VAL . 15271 1 44 . THR . 15271 1 45 . ARG . 15271 1 46 . GLY . 15271 1 47 . ASP . 15271 1 48 . HIS . 15271 1 49 . HIS . 15271 1 50 . HIS . 15271 1 51 . HIS . 15271 1 52 . HIS . 15271 1 53 . HIS . 15271 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 . ASP 1 1 15271 1 . GLN 2 2 15271 1 . GLU 3 3 15271 1 . SER 4 4 15271 1 . CYS 5 5 15271 1 . LYS 6 6 15271 1 . GLY 7 7 15271 1 . ARG 8 8 15271 1 . CYS 9 9 15271 1 . THR 10 10 15271 1 . GLU 11 11 15271 1 . GLY 12 12 15271 1 . PHE 13 13 15271 1 . ASN 14 14 15271 1 . VAL 15 15 15271 1 . ASP 16 16 15271 1 . LYS 17 17 15271 1 . LYS 18 18 15271 1 . CYS 19 19 15271 1 . GLN 20 20 15271 1 . CYS 21 21 15271 1 . ASP 22 22 15271 1 . GLU 23 23 15271 1 . LEU 24 24 15271 1 . CYS 25 25 15271 1 . SER 26 26 15271 1 . TYR 27 27 15271 1 . TYR 28 28 15271 1 . GLN 29 29 15271 1 . SER 30 30 15271 1 . CYS 31 31 15271 1 . CYS 32 32 15271 1 . THR 33 33 15271 1 . ASP 34 34 15271 1 . TYR 35 35 15271 1 . THR 36 36 15271 1 . ALA 37 37 15271 1 . GLU 38 38 15271 1 . CYS 39 39 15271 1 . LYS 40 40 15271 1 . PRO 41 41 15271 1 . GLN 42 42 15271 1 . VAL 43 43 15271 1 . THR 44 44 15271 1 . ARG 45 45 15271 1 . GLY 46 46 15271 1 . ASP 47 47 15271 1 . HIS 48 48 15271 1 . HIS 49 49 15271 1 . HIS 50 50 15271 1 . HIS 51 51 15271 1 . HIS 52 52 15271 1 . HIS 53 53 15271 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 15271 _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 $SMB . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15271 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 15271 _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 $SMB . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris X-33 . . . . . . . . . . . . . . . 'pPICZalpha A' . . . . . . 15271 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15271 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.5, no buffer, no salt' _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 SMB '[U-99% 13C; U-99% 15N]' . . 1 $SMB . . 0.4 . . mM . . . . 15271 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15271 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'ph 6.5, no buffer, no salt' _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 SMB 'natural abundance' . . 1 $SMB . . 0.7 . . mM . . . . 15271 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15271 2 3 D2O . . . . . . . 10 . . % . . . . 15271 2 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 15271 _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 . M 15271 1 pH 6.5 . pH 15271 1 pressure 1 . atm 15271 1 temperature 298 . K 15271 1 stop_ save_ ############################ # Computer software used # ############################ save_PRONTO _Software.Sf_category software _Software.Sf_framecode PRONTO _Software.Entry_ID 15271 _Software.ID 1 _Software.Name PRONTO _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kj r, Andersen and Poulsen' . . 15271 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15271 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15271 _Software.ID 2 _Software.Name NMRDraw _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' . . 15271 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15271 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15271 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15271 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15271 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15271 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15271 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15271 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15271 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15271 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15271 5 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 15271 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 15271 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Unity . 750 . . . 15271 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 15271 _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 . . . . . . . . . . . . . . . . 15271 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15271 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 15271 _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 external indirect 0.251449530 . . . . . . . . . 15271 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1.0 . . . . . . . . . 15271 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 15271 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 15271 _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' . . . 15271 1 2 '3D HNCO' . . . 15271 1 3 '3D HNCA' . . . 15271 1 4 '3D HNCACB' . . . 15271 1 5 '3D HN(CO)CA' . . . 15271 1 6 '3D HN(COCA)CB' . . . 15271 1 10 '3D HCCH-TOCSY' . . . 15271 1 11 '3D 1H-15N TOCSY' . . . 15271 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 3 3 GLU H H 1 8.600 0.000 . 1 . . . . 3 GLU H . 15271 1 2 . 1 1 3 3 GLU HA H 1 4.440 0.000 . 1 . . . . 3 GLU HA . 15271 1 3 . 1 1 3 3 GLU HB2 H 1 2.250 0.000 . 2 . . . . 3 GLU HB2 . 15271 1 4 . 1 1 3 3 GLU HB3 H 1 2.210 0.000 . 2 . . . . 3 GLU HB3 . 15271 1 5 . 1 1 3 3 GLU HG2 H 1 2.020 0.000 . 2 . . . . 3 GLU QG . 15271 1 6 . 1 1 3 3 GLU HG3 H 1 2.020 0.000 . 2 . . . . 3 GLU QG . 15271 1 7 . 1 1 3 3 GLU C C 13 175.200 0.000 . 1 . . . . 3 GLU C . 15271 1 8 . 1 1 3 3 GLU CA C 13 56.430 0.000 . 1 . . . . 3 GLU CA . 15271 1 9 . 1 1 3 3 GLU CB C 13 29.570 0.000 . 1 . . . . 3 GLU CB . 15271 1 10 . 1 1 3 3 GLU CG C 13 36.880 0.000 . 1 . . . . 3 GLU CG . 15271 1 11 . 1 1 3 3 GLU N N 15 121.820 0.000 . 1 . . . . 3 GLU N . 15271 1 12 . 1 1 4 4 SER H H 1 8.010 0.000 . 1 . . . . 4 SER H . 15271 1 13 . 1 1 4 4 SER HA H 1 5.020 0.000 . 1 . . . . 4 SER HA . 15271 1 14 . 1 1 4 4 SER HB2 H 1 3.460 0.000 . 2 . . . . 4 SER HB2 . 15271 1 15 . 1 1 4 4 SER HB3 H 1 3.830 0.000 . 2 . . . . 4 SER HB3 . 15271 1 16 . 1 1 4 4 SER C C 13 176.620 0.000 . 1 . . . . 4 SER C . 15271 1 17 . 1 1 4 4 SER CA C 13 55.340 0.000 . 1 . . . . 4 SER CA . 15271 1 18 . 1 1 4 4 SER CB C 13 65.260 0.000 . 1 . . . . 4 SER CB . 15271 1 19 . 1 1 4 4 SER N N 15 115.340 0.000 . 1 . . . . 4 SER N . 15271 1 20 . 1 1 5 5 CYS H H 1 11.330 0.000 . 1 . . . . 5 CYS H . 15271 1 21 . 1 1 5 5 CYS HA H 1 4.850 0.000 . 1 . . . . 5 CYS HA . 15271 1 22 . 1 1 5 5 CYS HB2 H 1 2.290 0.000 . 2 . . . . 5 CYS HB2 . 15271 1 23 . 1 1 5 5 CYS HB3 H 1 3.580 0.000 . 2 . . . . 5 CYS HB3 . 15271 1 24 . 1 1 5 5 CYS CA C 13 55.600 0.000 . 1 . . . . 5 CYS CA . 15271 1 25 . 1 1 5 5 CYS CB C 13 40.310 0.000 . 1 . . . . 5 CYS CB . 15271 1 26 . 1 1 5 5 CYS N N 15 127.810 0.000 . 1 . . . . 5 CYS N . 15271 1 27 . 1 1 6 6 LYS H H 1 8.840 0.000 . 1 . . . . 6 LYS H . 15271 1 28 . 1 1 6 6 LYS HA H 1 3.840 0.000 . 1 . . . . 6 LYS HA . 15271 1 29 . 1 1 6 6 LYS HB2 H 1 1.620 0.000 . 2 . . . . 6 LYS HB2 . 15271 1 30 . 1 1 6 6 LYS HB3 H 1 1.540 0.000 . 2 . . . . 6 LYS HB3 . 15271 1 31 . 1 1 6 6 LYS HD2 H 1 1.650 0.000 . 2 . . . . 6 LYS QD . 15271 1 32 . 1 1 6 6 LYS HD3 H 1 1.650 0.000 . 2 . . . . 6 LYS QD . 15271 1 33 . 1 1 6 6 LYS HE2 H 1 2.970 0.000 . 2 . . . . 6 LYS QE . 15271 1 34 . 1 1 6 6 LYS HE3 H 1 2.970 0.000 . 2 . . . . 6 LYS QE . 15271 1 35 . 1 1 6 6 LYS HG2 H 1 1.280 0.000 . 2 . . . . 6 LYS HG2 . 15271 1 36 . 1 1 6 6 LYS HG3 H 1 1.350 0.000 . 2 . . . . 6 LYS HG3 . 15271 1 37 . 1 1 6 6 LYS C C 13 178.570 0.000 . 1 . . . . 6 LYS C . 15271 1 38 . 1 1 6 6 LYS CA C 13 59.190 0.000 . 1 . . . . 6 LYS CA . 15271 1 39 . 1 1 6 6 LYS CB C 13 31.790 0.000 . 1 . . . . 6 LYS CB . 15271 1 40 . 1 1 6 6 LYS CD C 13 28.890 0.000 . 1 . . . . 6 LYS CD . 15271 1 41 . 1 1 6 6 LYS CE C 13 41.800 0.000 . 1 . . . . 6 LYS CE . 15271 1 42 . 1 1 6 6 LYS CG C 13 24.370 0.000 . 1 . . . . 6 LYS CG . 15271 1 43 . 1 1 6 6 LYS N N 15 124.300 0.000 . 1 . . . . 6 LYS N . 15271 1 44 . 1 1 7 7 GLY H H 1 9.190 0.000 . 1 . . . . 7 GLY H . 15271 1 45 . 1 1 7 7 GLY HA2 H 1 3.870 0.000 . 2 . . . . 7 GLY HA2 . 15271 1 46 . 1 1 7 7 GLY HA3 H 1 4.130 0.000 . 2 . . . . 7 GLY HA3 . 15271 1 47 . 1 1 7 7 GLY C C 13 175.640 0.000 . 1 . . . . 7 GLY C . 15271 1 48 . 1 1 7 7 GLY CA C 13 46.310 0.000 . 1 . . . . 7 GLY CA . 15271 1 49 . 1 1 7 7 GLY N N 15 116.180 0.000 . 1 . . . . 7 GLY N . 15271 1 50 . 1 1 8 8 ARG H H 1 8.410 0.000 . 1 . . . . 8 ARG H . 15271 1 51 . 1 1 8 8 ARG HA H 1 4.620 0.000 . 1 . . . . 8 ARG HA . 15271 1 52 . 1 1 8 8 ARG HB2 H 1 2.280 0.000 . 2 . . . . 8 ARG QB . 15271 1 53 . 1 1 8 8 ARG HB3 H 1 2.280 0.000 . 2 . . . . 8 ARG QB . 15271 1 54 . 1 1 8 8 ARG HD2 H 1 3.400 0.000 . 2 . . . . 8 ARG HD2 . 15271 1 55 . 1 1 8 8 ARG HD3 H 1 3.570 0.000 . 2 . . . . 8 ARG HD3 . 15271 1 56 . 1 1 8 8 ARG HE H 1 7.987 0.000 . 1 . . . . 8 ARG HE . 15271 1 57 . 1 1 8 8 ARG HG2 H 1 1.580 0.000 . 2 . . . . 8 ARG HG2 . 15271 1 58 . 1 1 8 8 ARG HG3 H 1 1.620 0.000 . 2 . . . . 8 ARG HG3 . 15271 1 59 . 1 1 8 8 ARG C C 13 177.010 0.000 . 1 . . . . 8 ARG C . 15271 1 60 . 1 1 8 8 ARG CA C 13 56.470 0.000 . 1 . . . . 8 ARG CA . 15271 1 61 . 1 1 8 8 ARG CB C 13 32.710 0.000 . 1 . . . . 8 ARG CB . 15271 1 62 . 1 1 8 8 ARG CD C 13 44.080 0.000 . 1 . . . . 8 ARG CD . 15271 1 63 . 1 1 8 8 ARG CG C 13 26.250 0.000 . 1 . . . . 8 ARG CG . 15271 1 64 . 1 1 8 8 ARG N N 15 118.720 0.000 . 1 . . . . 8 ARG N . 15271 1 65 . 1 1 9 9 CYS H H 1 8.570 0.000 . 1 . . . . 9 CYS H . 15271 1 66 . 1 1 9 9 CYS HA H 1 4.620 0.000 . 1 . . . . 9 CYS HA . 15271 1 67 . 1 1 9 9 CYS HB2 H 1 3.330 0.000 . 2 . . . . 9 CYS HB2 . 15271 1 68 . 1 1 9 9 CYS HB3 H 1 2.990 0.000 . 2 . . . . 9 CYS HB3 . 15271 1 69 . 1 1 9 9 CYS C C 13 176.250 0.000 . 1 . . . . 9 CYS C . 15271 1 70 . 1 1 9 9 CYS CA C 13 57.510 0.000 . 1 . . . . 9 CYS CA . 15271 1 71 . 1 1 9 9 CYS CB C 13 37.800 0.000 . 1 . . . . 9 CYS CB . 15271 1 72 . 1 1 9 9 CYS N N 15 117.380 0.000 . 1 . . . . 9 CYS N . 15271 1 73 . 1 1 10 10 THR H H 1 8.320 0.000 . 1 . . . . 10 THR H . 15271 1 74 . 1 1 10 10 THR HA H 1 4.600 0.000 . 1 . . . . 10 THR HA . 15271 1 75 . 1 1 10 10 THR HG21 H 1 1.140 0.000 . 1 . . . . 10 THR QG2 . 15271 1 76 . 1 1 10 10 THR HG22 H 1 1.140 0.000 . 1 . . . . 10 THR QG2 . 15271 1 77 . 1 1 10 10 THR HG23 H 1 1.140 0.000 . 1 . . . . 10 THR QG2 . 15271 1 78 . 1 1 10 10 THR C C 13 174.760 0.000 . 1 . . . . 10 THR C . 15271 1 79 . 1 1 10 10 THR CA C 13 61.420 0.000 . 1 . . . . 10 THR CA . 15271 1 80 . 1 1 10 10 THR CB C 13 68.780 0.000 . 1 . . . . 10 THR CB . 15271 1 81 . 1 1 10 10 THR N N 15 108.210 0.000 . 1 . . . . 10 THR N . 15271 1 82 . 1 1 11 11 GLU H H 1 7.510 0.000 . 1 . . . . 11 GLU H . 15271 1 83 . 1 1 11 11 GLU HA H 1 4.220 0.000 . 1 . . . . 11 GLU HA . 15271 1 84 . 1 1 11 11 GLU HB2 H 1 2.130 0.000 . 2 . . . . 11 GLU QB . 15271 1 85 . 1 1 11 11 GLU HB3 H 1 2.130 0.000 . 2 . . . . 11 GLU QB . 15271 1 86 . 1 1 11 11 GLU HG2 H 1 2.400 0.000 . 2 . . . . 11 GLU HG2 . 15271 1 87 . 1 1 11 11 GLU HG3 H 1 2.540 0.000 . 2 . . . . 11 GLU HG3 . 15271 1 88 . 1 1 11 11 GLU C C 13 177.210 0.000 . 1 . . . . 11 GLU C . 15271 1 89 . 1 1 11 11 GLU CA C 13 57.610 0.000 . 1 . . . . 11 GLU CA . 15271 1 90 . 1 1 11 11 GLU CB C 13 30.730 0.000 . 1 . . . . 11 GLU CB . 15271 1 91 . 1 1 11 11 GLU CG C 13 36.120 0.000 . 1 . . . . 11 GLU CG . 15271 1 92 . 1 1 11 11 GLU N N 15 122.680 0.000 . 1 . . . . 11 GLU N . 15271 1 93 . 1 1 12 12 GLY H H 1 8.550 0.000 . 1 . . . . 12 GLY H . 15271 1 94 . 1 1 12 12 GLY HA2 H 1 3.960 0.000 . 2 . . . . 12 GLY HA2 . 15271 1 95 . 1 1 12 12 GLY HA3 H 1 4.060 0.000 . 2 . . . . 12 GLY HA3 . 15271 1 96 . 1 1 12 12 GLY C C 13 172.980 0.000 . 1 . . . . 12 GLY C . 15271 1 97 . 1 1 12 12 GLY CA C 13 44.270 0.000 . 1 . . . . 12 GLY CA . 15271 1 98 . 1 1 12 12 GLY N N 15 109.410 0.000 . 1 . . . . 12 GLY N . 15271 1 99 . 1 1 13 13 PHE H H 1 8.560 0.000 . 1 . . . . 13 PHE H . 15271 1 100 . 1 1 13 13 PHE HA H 1 4.160 0.000 . 1 . . . . 13 PHE HA . 15271 1 101 . 1 1 13 13 PHE HB2 H 1 2.980 0.000 . 2 . . . . 13 PHE HB2 . 15271 1 102 . 1 1 13 13 PHE HB3 H 1 2.730 0.000 . 2 . . . . 13 PHE HB3 . 15271 1 103 . 1 1 13 13 PHE HD1 H 1 7.000 0.000 . 3 . . . . 13 PHE QD . 15271 1 104 . 1 1 13 13 PHE HD2 H 1 7.000 0.000 . 3 . . . . 13 PHE QD . 15271 1 105 . 1 1 13 13 PHE HE1 H 1 7.060 0.000 . 3 . . . . 13 PHE QE . 15271 1 106 . 1 1 13 13 PHE HE2 H 1 7.060 0.000 . 3 . . . . 13 PHE QE . 15271 1 107 . 1 1 13 13 PHE C C 13 175.250 0.000 . 1 . . . . 13 PHE C . 15271 1 108 . 1 1 13 13 PHE CA C 13 59.080 0.000 . 1 . . . . 13 PHE CA . 15271 1 109 . 1 1 13 13 PHE CB C 13 39.550 0.000 . 1 . . . . 13 PHE CB . 15271 1 110 . 1 1 13 13 PHE CD1 C 13 131.390 0.000 . 3 . . . . 13 PHE CD1 . 15271 1 111 . 1 1 13 13 PHE CE1 C 13 129.620 0.000 . 3 . . . . 13 PHE CE1 . 15271 1 112 . 1 1 13 13 PHE N N 15 121.670 0.000 . 1 . . . . 13 PHE N . 15271 1 113 . 1 1 14 14 ASN H H 1 8.240 0.000 . 1 . . . . 14 ASN H . 15271 1 114 . 1 1 14 14 ASN HA H 1 4.630 0.000 . 1 . . . . 14 ASN HA . 15271 1 115 . 1 1 14 14 ASN HB2 H 1 2.530 0.000 . 2 . . . . 14 ASN HB2 . 15271 1 116 . 1 1 14 14 ASN HB3 H 1 2.680 0.000 . 2 . . . . 14 ASN HB3 . 15271 1 117 . 1 1 14 14 ASN HD21 H 1 6.660 0.000 . 2 . . . . 14 ASN QD2 . 15271 1 118 . 1 1 14 14 ASN HD22 H 1 6.660 0.000 . 2 . . . . 14 ASN QD2 . 15271 1 119 . 1 1 14 14 ASN C C 13 175.350 0.000 . 1 . . . . 14 ASN C . 15271 1 120 . 1 1 14 14 ASN CA C 13 51.840 0.000 . 1 . . . . 14 ASN CA . 15271 1 121 . 1 1 14 14 ASN CB C 13 40.040 0.000 . 1 . . . . 14 ASN CB . 15271 1 122 . 1 1 14 14 ASN N N 15 126.670 0.000 . 1 . . . . 14 ASN N . 15271 1 123 . 1 1 15 15 VAL H H 1 8.370 0.000 . 1 . . . . 15 VAL H . 15271 1 124 . 1 1 15 15 VAL HA H 1 3.660 0.000 . 1 . . . . 15 VAL HA . 15271 1 125 . 1 1 15 15 VAL HB H 1 2.150 0.000 . 1 . . . . 15 VAL HB . 15271 1 126 . 1 1 15 15 VAL HG11 H 1 0.930 0.000 . 2 . . . . 15 VAL QG1 . 15271 1 127 . 1 1 15 15 VAL HG12 H 1 0.930 0.000 . 2 . . . . 15 VAL QG1 . 15271 1 128 . 1 1 15 15 VAL HG13 H 1 0.930 0.000 . 2 . . . . 15 VAL QG1 . 15271 1 129 . 1 1 15 15 VAL HG21 H 1 1.020 0.000 . 2 . . . . 15 VAL QG2 . 15271 1 130 . 1 1 15 15 VAL HG22 H 1 1.020 0.000 . 2 . . . . 15 VAL QG2 . 15271 1 131 . 1 1 15 15 VAL HG23 H 1 1.020 0.000 . 2 . . . . 15 VAL QG2 . 15271 1 132 . 1 1 15 15 VAL C C 13 176.050 0.000 . 1 . . . . 15 VAL C . 15271 1 133 . 1 1 15 15 VAL CA C 13 63.680 0.000 . 1 . . . . 15 VAL CA . 15271 1 134 . 1 1 15 15 VAL CB C 13 31.930 0.000 . 1 . . . . 15 VAL CB . 15271 1 135 . 1 1 15 15 VAL CG1 C 13 19.990 0.000 . 2 . . . . 15 VAL CG1 . 15271 1 136 . 1 1 15 15 VAL CG2 C 13 20.590 0.000 . 2 . . . . 15 VAL CG2 . 15271 1 137 . 1 1 15 15 VAL N N 15 123.430 0.000 . 1 . . . . 15 VAL N . 15271 1 138 . 1 1 16 16 ASP H H 1 8.010 0.000 . 1 . . . . 16 ASP H . 15271 1 139 . 1 1 16 16 ASP HA H 1 4.600 0.000 . 1 . . . . 16 ASP HA . 15271 1 140 . 1 1 16 16 ASP HB2 H 1 2.510 0.000 . 2 . . . . 16 ASP HB2 . 15271 1 141 . 1 1 16 16 ASP HB3 H 1 2.720 0.000 . 2 . . . . 16 ASP HB3 . 15271 1 142 . 1 1 16 16 ASP C C 13 176.080 0.000 . 1 . . . . 16 ASP C . 15271 1 143 . 1 1 16 16 ASP CA C 13 54.990 0.000 . 1 . . . . 16 ASP CA . 15271 1 144 . 1 1 16 16 ASP CB C 13 41.510 0.000 . 1 . . . . 16 ASP CB . 15271 1 145 . 1 1 16 16 ASP N N 15 118.860 0.000 . 1 . . . . 16 ASP N . 15271 1 146 . 1 1 17 17 LYS H H 1 7.370 0.000 . 1 . . . . 17 LYS H . 15271 1 147 . 1 1 17 17 LYS HA H 1 4.580 0.000 . 1 . . . . 17 LYS HA . 15271 1 148 . 1 1 17 17 LYS HB2 H 1 1.730 0.000 . 2 . . . . 17 LYS HB2 . 15271 1 149 . 1 1 17 17 LYS HB3 H 1 1.970 0.000 . 2 . . . . 17 LYS HB3 . 15271 1 150 . 1 1 17 17 LYS HD2 H 1 1.680 0.000 . 2 . . . . 17 LYS QD . 15271 1 151 . 1 1 17 17 LYS HD3 H 1 1.680 0.000 . 2 . . . . 17 LYS QD . 15271 1 152 . 1 1 17 17 LYS HE2 H 1 2.950 0.000 . 2 . . . . 17 LYS HE2 . 15271 1 153 . 1 1 17 17 LYS HE3 H 1 2.850 0.000 . 2 . . . . 17 LYS HE3 . 15271 1 154 . 1 1 17 17 LYS HG2 H 1 1.360 0.000 . 2 . . . . 17 LYS HG2 . 15271 1 155 . 1 1 17 17 LYS HG3 H 1 1.180 0.000 . 2 . . . . 17 LYS HG3 . 15271 1 156 . 1 1 17 17 LYS CA C 13 54.100 0.000 . 1 . . . . 17 LYS CA . 15271 1 157 . 1 1 17 17 LYS CB C 13 34.480 0.000 . 1 . . . . 17 LYS CB . 15271 1 158 . 1 1 17 17 LYS CD C 13 28.680 0.000 . 1 . . . . 17 LYS CD . 15271 1 159 . 1 1 17 17 LYS CE C 13 42.510 0.000 . 1 . . . . 17 LYS CE . 15271 1 160 . 1 1 17 17 LYS CG C 13 25.010 0.000 . 1 . . . . 17 LYS CG . 15271 1 161 . 1 1 17 17 LYS N N 15 118.710 0.000 . 1 . . . . 17 LYS N . 15271 1 162 . 1 1 18 18 LYS H H 1 8.890 0.000 . 1 . . . . 18 LYS H . 15271 1 163 . 1 1 18 18 LYS HA H 1 4.110 0.000 . 1 . . . . 18 LYS HA . 15271 1 164 . 1 1 18 18 LYS HB2 H 1 1.860 0.000 . 2 . . . . 18 LYS HB2 . 15271 1 165 . 1 1 18 18 LYS HB3 H 1 1.780 0.000 . 2 . . . . 18 LYS HB3 . 15271 1 166 . 1 1 18 18 LYS HD2 H 1 1.630 0.000 . 2 . . . . 18 LYS QD . 15271 1 167 . 1 1 18 18 LYS HD3 H 1 1.630 0.000 . 2 . . . . 18 LYS QD . 15271 1 168 . 1 1 18 18 LYS HE2 H 1 2.970 0.000 . 2 . . . . 18 LYS QE . 15271 1 169 . 1 1 18 18 LYS HE3 H 1 2.970 0.000 . 2 . . . . 18 LYS QE . 15271 1 170 . 1 1 18 18 LYS HG2 H 1 1.430 0.000 . 2 . . . . 18 LYS HG2 . 15271 1 171 . 1 1 18 18 LYS HG3 H 1 1.480 0.000 . 2 . . . . 18 LYS HG3 . 15271 1 172 . 1 1 18 18 LYS CA C 13 57.460 0.000 . 1 . . . . 18 LYS CA . 15271 1 173 . 1 1 18 18 LYS CB C 13 32.830 0.000 . 1 . . . . 18 LYS CB . 15271 1 174 . 1 1 18 18 LYS CD C 13 28.890 0.000 . 1 . . . . 18 LYS CD . 15271 1 175 . 1 1 18 18 LYS CE C 13 41.960 0.000 . 1 . . . . 18 LYS CE . 15271 1 176 . 1 1 18 18 LYS CG C 13 24.980 0.000 . 1 . . . . 18 LYS CG . 15271 1 177 . 1 1 18 18 LYS N N 15 119.200 0.000 . 1 . . . . 18 LYS N . 15271 1 178 . 1 1 19 19 CYS H H 1 7.880 0.000 . 1 . . . . 19 CYS H . 15271 1 179 . 1 1 19 19 CYS HA H 1 4.970 0.000 . 1 . . . . 19 CYS HA . 15271 1 180 . 1 1 19 19 CYS HB2 H 1 3.200 0.000 . 2 . . . . 19 CYS HB2 . 15271 1 181 . 1 1 19 19 CYS HB3 H 1 3.260 0.000 . 2 . . . . 19 CYS HB3 . 15271 1 182 . 1 1 19 19 CYS C C 13 172.580 0.000 . 1 . . . . 19 CYS C . 15271 1 183 . 1 1 19 19 CYS CA C 13 53.780 0.000 . 1 . . . . 19 CYS CA . 15271 1 184 . 1 1 19 19 CYS CB C 13 42.980 0.000 . 1 . . . . 19 CYS CB . 15271 1 185 . 1 1 19 19 CYS N N 15 112.370 0.000 . 1 . . . . 19 CYS N . 15271 1 186 . 1 1 20 20 GLN H H 1 8.900 0.000 . 1 . . . . 20 GLN H . 15271 1 187 . 1 1 20 20 GLN HA H 1 4.550 0.000 . 1 . . . . 20 GLN HA . 15271 1 188 . 1 1 20 20 GLN HB2 H 1 1.690 0.000 . 2 . . . . 20 GLN QB . 15271 1 189 . 1 1 20 20 GLN HB3 H 1 1.690 0.000 . 2 . . . . 20 GLN QB . 15271 1 190 . 1 1 20 20 GLN HG2 H 1 2.590 0.000 . 2 . . . . 20 GLN QG . 15271 1 191 . 1 1 20 20 GLN HG3 H 1 2.590 0.000 . 2 . . . . 20 GLN QG . 15271 1 192 . 1 1 20 20 GLN C C 13 175.920 0.000 . 1 . . . . 20 GLN C . 15271 1 193 . 1 1 20 20 GLN CA C 13 54.820 0.000 . 1 . . . . 20 GLN CA . 15271 1 194 . 1 1 20 20 GLN CB C 13 31.860 0.000 . 1 . . . . 20 GLN CB . 15271 1 195 . 1 1 20 20 GLN N N 15 120.190 0.000 . 1 . . . . 20 GLN N . 15271 1 196 . 1 1 21 21 CYS H H 1 8.800 0.000 . 1 . . . . 21 CYS H . 15271 1 197 . 1 1 21 21 CYS HA H 1 5.030 0.000 . 1 . . . . 21 CYS HA . 15271 1 198 . 1 1 21 21 CYS HB2 H 1 2.720 0.000 . 2 . . . . 21 CYS HB2 . 15271 1 199 . 1 1 21 21 CYS HB3 H 1 3.580 0.000 . 2 . . . . 21 CYS HB3 . 15271 1 200 . 1 1 21 21 CYS CA C 13 54.650 0.000 . 1 . . . . 21 CYS CA . 15271 1 201 . 1 1 21 21 CYS CB C 13 44.030 0.000 . 1 . . . . 21 CYS CB . 15271 1 202 . 1 1 21 21 CYS N N 15 115.910 0.000 . 1 . . . . 21 CYS N . 15271 1 203 . 1 1 22 22 ASP H H 1 8.100 0.000 . 1 . . . . 22 ASP H . 15271 1 204 . 1 1 22 22 ASP HA H 1 4.900 0.000 . 1 . . . . 22 ASP HA . 15271 1 205 . 1 1 22 22 ASP HB2 H 1 2.870 0.000 . 2 . . . . 22 ASP HB2 . 15271 1 206 . 1 1 22 22 ASP HB3 H 1 2.440 0.000 . 2 . . . . 22 ASP HB3 . 15271 1 207 . 1 1 22 22 ASP C C 13 176.140 0.000 . 1 . . . . 22 ASP C . 15271 1 208 . 1 1 22 22 ASP CA C 13 52.570 0.000 . 1 . . . . 22 ASP CA . 15271 1 209 . 1 1 22 22 ASP CB C 13 43.400 0.000 . 1 . . . . 22 ASP CB . 15271 1 210 . 1 1 22 22 ASP N N 15 118.910 0.000 . 1 . . . . 22 ASP N . 15271 1 211 . 1 1 23 23 GLU H H 1 8.830 0.000 . 1 . . . . 23 GLU H . 15271 1 212 . 1 1 23 23 GLU HA H 1 4.190 0.000 . 1 . . . . 23 GLU HA . 15271 1 213 . 1 1 23 23 GLU HB2 H 1 2.150 0.000 . 2 . . . . 23 GLU HB2 . 15271 1 214 . 1 1 23 23 GLU HB3 H 1 2.120 0.000 . 2 . . . . 23 GLU HB3 . 15271 1 215 . 1 1 23 23 GLU HG2 H 1 2.400 0.000 . 2 . . . . 23 GLU QG . 15271 1 216 . 1 1 23 23 GLU HG3 H 1 2.400 0.000 . 2 . . . . 23 GLU QG . 15271 1 217 . 1 1 23 23 GLU C C 13 178.210 0.000 . 1 . . . . 23 GLU C . 15271 1 218 . 1 1 23 23 GLU CA C 13 59.260 0.000 . 1 . . . . 23 GLU CA . 15271 1 219 . 1 1 23 23 GLU CB C 13 29.630 0.000 . 1 . . . . 23 GLU CB . 15271 1 220 . 1 1 23 23 GLU CG C 13 36.140 0.000 . 1 . . . . 23 GLU CG . 15271 1 221 . 1 1 23 23 GLU N N 15 118.670 0.000 . 1 . . . . 23 GLU N . 15271 1 222 . 1 1 24 24 LEU H H 1 7.940 0.000 . 1 . . . . 24 LEU H . 15271 1 223 . 1 1 24 24 LEU HA H 1 4.560 0.000 . 1 . . . . 24 LEU HA . 15271 1 224 . 1 1 24 24 LEU HB2 H 1 1.870 0.000 . 2 . . . . 24 LEU HB2 . 15271 1 225 . 1 1 24 24 LEU HB3 H 1 1.730 0.000 . 2 . . . . 24 LEU HB3 . 15271 1 226 . 1 1 24 24 LEU HD11 H 1 0.880 0.000 . 2 . . . . 24 LEU QD1 . 15271 1 227 . 1 1 24 24 LEU HD12 H 1 0.880 0.000 . 2 . . . . 24 LEU QD1 . 15271 1 228 . 1 1 24 24 LEU HD13 H 1 0.880 0.000 . 2 . . . . 24 LEU QD1 . 15271 1 229 . 1 1 24 24 LEU HD21 H 1 0.680 0.000 . 2 . . . . 24 LEU QD2 . 15271 1 230 . 1 1 24 24 LEU HD22 H 1 0.680 0.000 . 2 . . . . 24 LEU QD2 . 15271 1 231 . 1 1 24 24 LEU HD23 H 1 0.680 0.000 . 2 . . . . 24 LEU QD2 . 15271 1 232 . 1 1 24 24 LEU HG H 1 1.600 0.000 . 1 . . . . 24 LEU HG . 15271 1 233 . 1 1 24 24 LEU C C 13 178.120 0.000 . 1 . . . . 24 LEU C . 15271 1 234 . 1 1 24 24 LEU CA C 13 54.950 0.000 . 1 . . . . 24 LEU CA . 15271 1 235 . 1 1 24 24 LEU CB C 13 41.780 0.000 . 1 . . . . 24 LEU CB . 15271 1 236 . 1 1 24 24 LEU CD1 C 13 25.380 0.000 . 2 . . . . 24 LEU CD1 . 15271 1 237 . 1 1 24 24 LEU CD2 C 13 22.890 0.000 . 2 . . . . 24 LEU CD2 . 15271 1 238 . 1 1 24 24 LEU CG C 13 27.150 0.000 . 1 . . . . 24 LEU CG . 15271 1 239 . 1 1 24 24 LEU N N 15 118.710 0.000 . 1 . . . . 24 LEU N . 15271 1 240 . 1 1 25 25 CYS H H 1 8.020 0.000 . 1 . . . . 25 CYS H . 15271 1 241 . 1 1 25 25 CYS HA H 1 4.500 0.000 . 1 . . . . 25 CYS HA . 15271 1 242 . 1 1 25 25 CYS HB2 H 1 2.870 0.000 . 2 . . . . 25 CYS HB2 . 15271 1 243 . 1 1 25 25 CYS HB3 H 1 3.030 0.000 . 2 . . . . 25 CYS HB3 . 15271 1 244 . 1 1 25 25 CYS C C 13 177.150 0.000 . 1 . . . . 25 CYS C . 15271 1 245 . 1 1 25 25 CYS CA C 13 59.110 0.000 . 1 . . . . 25 CYS CA . 15271 1 246 . 1 1 25 25 CYS CB C 13 39.630 0.000 . 1 . . . . 25 CYS CB . 15271 1 247 . 1 1 25 25 CYS N N 15 120.160 0.000 . 1 . . . . 25 CYS N . 15271 1 248 . 1 1 26 26 SER H H 1 8.250 0.000 . 1 . . . . 26 SER H . 15271 1 249 . 1 1 26 26 SER HA H 1 4.150 0.000 . 1 . . . . 26 SER HA . 15271 1 250 . 1 1 26 26 SER HB2 H 1 3.900 0.000 . 2 . . . . 26 SER HB2 . 15271 1 251 . 1 1 26 26 SER HB3 H 1 3.870 0.000 . 2 . . . . 26 SER HB3 . 15271 1 252 . 1 1 26 26 SER C C 13 177.130 0.000 . 1 . . . . 26 SER C . 15271 1 253 . 1 1 26 26 SER CA C 13 62.390 0.000 . 1 . . . . 26 SER CA . 15271 1 254 . 1 1 26 26 SER CB C 13 66.320 0.000 . 1 . . . . 26 SER CB . 15271 1 255 . 1 1 26 26 SER N N 15 119.160 0.000 . 1 . . . . 26 SER N . 15271 1 256 . 1 1 27 27 TYR H H 1 7.680 0.000 . 1 . . . . 27 TYR H . 15271 1 257 . 1 1 27 27 TYR HA H 1 4.090 0.000 . 1 . . . . 27 TYR HA . 15271 1 258 . 1 1 27 27 TYR HB2 H 1 2.710 0.000 . 2 . . . . 27 TYR HB2 . 15271 1 259 . 1 1 27 27 TYR HB3 H 1 2.900 0.000 . 2 . . . . 27 TYR HB3 . 15271 1 260 . 1 1 27 27 TYR HD1 H 1 6.420 0.000 . 3 . . . . 27 TYR QD . 15271 1 261 . 1 1 27 27 TYR HD2 H 1 6.420 0.000 . 3 . . . . 27 TYR QD . 15271 1 262 . 1 1 27 27 TYR HE1 H 1 6.600 0.000 . 3 . . . . 27 TYR QE . 15271 1 263 . 1 1 27 27 TYR HE2 H 1 6.600 0.000 . 3 . . . . 27 TYR QE . 15271 1 264 . 1 1 27 27 TYR C C 13 176.860 0.000 . 1 . . . . 27 TYR C . 15271 1 265 . 1 1 27 27 TYR CA C 13 60.630 0.000 . 1 . . . . 27 TYR CA . 15271 1 266 . 1 1 27 27 TYR CB C 13 37.780 0.000 . 1 . . . . 27 TYR CB . 15271 1 267 . 1 1 27 27 TYR CD1 C 13 132.890 0.000 . 3 . . . . 27 TYR CD1 . 15271 1 268 . 1 1 27 27 TYR CE1 C 13 118.040 0.000 . 3 . . . . 27 TYR CE1 . 15271 1 269 . 1 1 27 27 TYR N N 15 124.450 0.000 . 1 . . . . 27 TYR N . 15271 1 270 . 1 1 28 28 TYR H H 1 7.290 0.000 . 1 . . . . 28 TYR H . 15271 1 271 . 1 1 28 28 TYR HA H 1 4.320 0.000 . 1 . . . . 28 TYR HA . 15271 1 272 . 1 1 28 28 TYR HB2 H 1 3.320 0.000 . 2 . . . . 28 TYR HB2 . 15271 1 273 . 1 1 28 28 TYR HB3 H 1 2.650 0.000 . 2 . . . . 28 TYR HB3 . 15271 1 274 . 1 1 28 28 TYR HD1 H 1 7.160 0.000 . 3 . . . . 28 TYR QD . 15271 1 275 . 1 1 28 28 TYR HD2 H 1 7.160 0.000 . 3 . . . . 28 TYR QD . 15271 1 276 . 1 1 28 28 TYR HE1 H 1 6.770 0.000 . 3 . . . . 28 TYR QE . 15271 1 277 . 1 1 28 28 TYR HE2 H 1 6.770 0.000 . 3 . . . . 28 TYR QE . 15271 1 278 . 1 1 28 28 TYR C C 13 174.410 0.000 . 1 . . . . 28 TYR C . 15271 1 279 . 1 1 28 28 TYR CA C 13 58.660 0.000 . 1 . . . . 28 TYR CA . 15271 1 280 . 1 1 28 28 TYR CB C 13 38.300 0.000 . 1 . . . . 28 TYR CB . 15271 1 281 . 1 1 28 28 TYR CD1 C 13 133.500 0.000 . 3 . . . . 28 TYR CD1 . 15271 1 282 . 1 1 28 28 TYR CE1 C 13 118.190 0.000 . 3 . . . . 28 TYR CE1 . 15271 1 283 . 1 1 28 28 TYR N N 15 115.510 0.000 . 1 . . . . 28 TYR N . 15271 1 284 . 1 1 29 29 GLN H H 1 7.900 0.000 . 1 . . . . 29 GLN H . 15271 1 285 . 1 1 29 29 GLN HA H 1 4.110 0.000 . 1 . . . . 29 GLN HA . 15271 1 286 . 1 1 29 29 GLN HB2 H 1 2.260 0.000 . 2 . . . . 29 GLN QB . 15271 1 287 . 1 1 29 29 GLN HB3 H 1 2.260 0.000 . 2 . . . . 29 GLN QB . 15271 1 288 . 1 1 29 29 GLN HG2 H 1 2.260 0.000 . 2 . . . . 29 GLN QG . 15271 1 289 . 1 1 29 29 GLN HG3 H 1 2.260 0.000 . 2 . . . . 29 GLN QG . 15271 1 290 . 1 1 29 29 GLN C C 13 176.000 0.000 . 1 . . . . 29 GLN C . 15271 1 291 . 1 1 29 29 GLN CA C 13 57.070 0.000 . 1 . . . . 29 GLN CA . 15271 1 292 . 1 1 29 29 GLN CB C 13 26.060 0.000 . 1 . . . . 29 GLN CB . 15271 1 293 . 1 1 29 29 GLN CG C 13 34.330 0.000 . 1 . . . . 29 GLN CG . 15271 1 294 . 1 1 29 29 GLN N N 15 116.630 0.000 . 1 . . . . 29 GLN N . 15271 1 295 . 1 1 30 30 SER H H 1 8.750 0.000 . 1 . . . . 30 SER H . 15271 1 296 . 1 1 30 30 SER HA H 1 4.230 0.000 . 1 . . . . 30 SER HA . 15271 1 297 . 1 1 30 30 SER HB2 H 1 3.590 0.000 . 2 . . . . 30 SER QB . 15271 1 298 . 1 1 30 30 SER HB3 H 1 3.590 0.000 . 2 . . . . 30 SER QB . 15271 1 299 . 1 1 30 30 SER CA C 13 56.990 0.000 . 1 . . . . 30 SER CA . 15271 1 300 . 1 1 30 30 SER CB C 13 65.640 0.000 . 1 . . . . 30 SER CB . 15271 1 301 . 1 1 30 30 SER N N 15 110.860 0.000 . 1 . . . . 30 SER N . 15271 1 302 . 1 1 31 31 CYS H H 1 8.050 0.000 . 1 . . . . 31 CYS H . 15271 1 303 . 1 1 31 31 CYS HA H 1 5.040 0.000 . 1 . . . . 31 CYS HA . 15271 1 304 . 1 1 31 31 CYS HB2 H 1 3.130 0.000 . 2 . . . . 31 CYS HB2 . 15271 1 305 . 1 1 31 31 CYS HB3 H 1 2.730 0.000 . 2 . . . . 31 CYS HB3 . 15271 1 306 . 1 1 31 31 CYS C C 13 177.760 0.000 . 1 . . . . 31 CYS C . 15271 1 307 . 1 1 31 31 CYS CA C 13 54.470 0.000 . 1 . . . . 31 CYS CA . 15271 1 308 . 1 1 31 31 CYS CB C 13 40.960 0.000 . 1 . . . . 31 CYS CB . 15271 1 309 . 1 1 31 31 CYS N N 15 122.850 0.000 . 1 . . . . 31 CYS N . 15271 1 310 . 1 1 32 32 CYS H H 1 8.430 0.000 . 1 . . . . 32 CYS H . 15271 1 311 . 1 1 32 32 CYS HA H 1 4.800 0.000 . 1 . . . . 32 CYS HA . 15271 1 312 . 1 1 32 32 CYS HB2 H 1 3.300 0.000 . 2 . . . . 32 CYS HB2 . 15271 1 313 . 1 1 32 32 CYS HB3 H 1 3.500 0.000 . 2 . . . . 32 CYS HB3 . 15271 1 314 . 1 1 32 32 CYS C C 13 176.690 0.000 . 1 . . . . 32 CYS C . 15271 1 315 . 1 1 32 32 CYS CA C 13 55.180 0.000 . 1 . . . . 32 CYS CA . 15271 1 316 . 1 1 32 32 CYS CB C 13 41.380 0.000 . 1 . . . . 32 CYS CB . 15271 1 317 . 1 1 32 32 CYS N N 15 120.850 0.000 . 1 . . . . 32 CYS N . 15271 1 318 . 1 1 33 33 THR H H 1 9.390 0.000 . 1 . . . . 33 THR H . 15271 1 319 . 1 1 33 33 THR HA H 1 4.050 0.000 . 1 . . . . 33 THR HA . 15271 1 320 . 1 1 33 33 THR HB H 1 4.340 0.000 . 1 . . . . 33 THR HB . 15271 1 321 . 1 1 33 33 THR HG21 H 1 1.350 0.000 . 1 . . . . 33 THR QG2 . 15271 1 322 . 1 1 33 33 THR HG22 H 1 1.350 0.000 . 1 . . . . 33 THR QG2 . 15271 1 323 . 1 1 33 33 THR HG23 H 1 1.350 0.000 . 1 . . . . 33 THR QG2 . 15271 1 324 . 1 1 33 33 THR C C 13 175.260 0.000 . 1 . . . . 33 THR C . 15271 1 325 . 1 1 33 33 THR CA C 13 65.930 0.000 . 1 . . . . 33 THR CA . 15271 1 326 . 1 1 33 33 THR CB C 13 68.730 0.000 . 1 . . . . 33 THR CB . 15271 1 327 . 1 1 33 33 THR CG2 C 13 21.910 0.000 . 1 . . . . 33 THR CG2 . 15271 1 328 . 1 1 33 33 THR N N 15 116.890 0.000 . 1 . . . . 33 THR N . 15271 1 329 . 1 1 34 34 ASP H H 1 7.800 0.000 . 1 . . . . 34 ASP H . 15271 1 330 . 1 1 34 34 ASP HA H 1 4.890 0.000 . 1 . . . . 34 ASP HA . 15271 1 331 . 1 1 34 34 ASP HB2 H 1 3.230 0.000 . 2 . . . . 34 ASP HB2 . 15271 1 332 . 1 1 34 34 ASP HB3 H 1 2.500 0.000 . 2 . . . . 34 ASP HB3 . 15271 1 333 . 1 1 34 34 ASP CA C 13 52.460 0.000 . 1 . . . . 34 ASP CA . 15271 1 334 . 1 1 34 34 ASP CB C 13 39.870 0.000 . 1 . . . . 34 ASP CB . 15271 1 335 . 1 1 34 34 ASP N N 15 118.320 0.000 . 1 . . . . 34 ASP N . 15271 1 336 . 1 1 35 35 TYR H H 1 7.660 0.000 . 1 . . . . 35 TYR H . 15271 1 337 . 1 1 35 35 TYR HA H 1 3.810 0.000 . 1 . . . . 35 TYR HA . 15271 1 338 . 1 1 35 35 TYR HB2 H 1 2.970 0.000 . 2 . . . . 35 TYR HB2 . 15271 1 339 . 1 1 35 35 TYR HB3 H 1 3.570 0.000 . 2 . . . . 35 TYR HB3 . 15271 1 340 . 1 1 35 35 TYR HD1 H 1 7.160 0.000 . 3 . . . . 35 TYR QD . 15271 1 341 . 1 1 35 35 TYR HD2 H 1 7.160 0.000 . 3 . . . . 35 TYR QD . 15271 1 342 . 1 1 35 35 TYR HE1 H 1 6.680 0.000 . 3 . . . . 35 TYR QE . 15271 1 343 . 1 1 35 35 TYR HE2 H 1 6.680 0.000 . 3 . . . . 35 TYR QE . 15271 1 344 . 1 1 35 35 TYR C C 13 176.700 0.000 . 1 . . . . 35 TYR C . 15271 1 345 . 1 1 35 35 TYR CA C 13 62.860 0.000 . 1 . . . . 35 TYR CA . 15271 1 346 . 1 1 35 35 TYR CB C 13 39.560 0.000 . 1 . . . . 35 TYR CB . 15271 1 347 . 1 1 35 35 TYR CD1 C 13 133.360 0.000 . 3 . . . . 35 TYR CD1 . 15271 1 348 . 1 1 35 35 TYR CE1 C 13 118.200 0.000 . 3 . . . . 35 TYR CE1 . 15271 1 349 . 1 1 35 35 TYR N N 15 119.280 0.000 . 1 . . . . 35 TYR N . 15271 1 350 . 1 1 36 36 THR H H 1 8.550 0.000 . 1 . . . . 36 THR H . 15271 1 351 . 1 1 36 36 THR HA H 1 3.320 0.000 . 1 . . . . 36 THR HA . 15271 1 352 . 1 1 36 36 THR HB H 1 4.120 0.000 . 1 . . . . 36 THR HB . 15271 1 353 . 1 1 36 36 THR HG21 H 1 1.200 0.000 . 1 . . . . 36 THR QG2 . 15271 1 354 . 1 1 36 36 THR HG22 H 1 1.200 0.000 . 1 . . . . 36 THR QG2 . 15271 1 355 . 1 1 36 36 THR HG23 H 1 1.200 0.000 . 1 . . . . 36 THR QG2 . 15271 1 356 . 1 1 36 36 THR C C 13 176.100 0.000 . 1 . . . . 36 THR C . 15271 1 357 . 1 1 36 36 THR CA C 13 66.320 0.000 . 1 . . . . 36 THR CA . 15271 1 358 . 1 1 36 36 THR CB C 13 67.990 0.000 . 1 . . . . 36 THR CB . 15271 1 359 . 1 1 36 36 THR CG2 C 13 22.360 0.000 . 1 . . . . 36 THR CG2 . 15271 1 360 . 1 1 36 36 THR N N 15 113.140 0.000 . 1 . . . . 36 THR N . 15271 1 361 . 1 1 37 37 ALA H H 1 7.510 0.000 . 1 . . . . 37 ALA H . 15271 1 362 . 1 1 37 37 ALA HA H 1 3.990 0.000 . 1 . . . . 37 ALA HA . 15271 1 363 . 1 1 37 37 ALA HB1 H 1 1.370 0.000 . 1 . . . . 37 ALA QB . 15271 1 364 . 1 1 37 37 ALA HB2 H 1 1.370 0.000 . 1 . . . . 37 ALA QB . 15271 1 365 . 1 1 37 37 ALA HB3 H 1 1.370 0.000 . 1 . . . . 37 ALA QB . 15271 1 366 . 1 1 37 37 ALA C C 13 179.460 0.000 . 1 . . . . 37 ALA C . 15271 1 367 . 1 1 37 37 ALA CA C 13 54.570 0.000 . 1 . . . . 37 ALA CA . 15271 1 368 . 1 1 37 37 ALA CB C 13 18.940 0.000 . 1 . . . . 37 ALA CB . 15271 1 369 . 1 1 37 37 ALA N N 15 122.350 0.000 . 1 . . . . 37 ALA N . 15271 1 370 . 1 1 38 38 GLU H H 1 8.080 0.000 . 1 . . . . 38 GLU H . 15271 1 371 . 1 1 38 38 GLU HA H 1 4.150 0.000 . 1 . . . . 38 GLU HA . 15271 1 372 . 1 1 38 38 GLU HB2 H 1 1.880 0.000 . 2 . . . . 38 GLU HB2 . 15271 1 373 . 1 1 38 38 GLU HB3 H 1 1.590 0.000 . 2 . . . . 38 GLU HB3 . 15271 1 374 . 1 1 38 38 GLU HG2 H 1 1.870 0.000 . 2 . . . . 38 GLU HG2 . 15271 1 375 . 1 1 38 38 GLU HG3 H 1 2.200 0.000 . 2 . . . . 38 GLU HG3 . 15271 1 376 . 1 1 38 38 GLU C C 13 178.230 0.000 . 1 . . . . 38 GLU C . 15271 1 377 . 1 1 38 38 GLU CA C 13 57.620 0.000 . 1 . . . . 38 GLU CA . 15271 1 378 . 1 1 38 38 GLU CB C 13 30.600 0.000 . 1 . . . . 38 GLU CB . 15271 1 379 . 1 1 38 38 GLU CG C 13 35.570 0.000 . 1 . . . . 38 GLU CG . 15271 1 380 . 1 1 38 38 GLU N N 15 112.820 0.000 . 1 . . . . 38 GLU N . 15271 1 381 . 1 1 39 39 CYS H H 1 8.370 0.000 . 1 . . . . 39 CYS H . 15271 1 382 . 1 1 39 39 CYS HA H 1 4.980 0.000 . 1 . . . . 39 CYS HA . 15271 1 383 . 1 1 39 39 CYS HB2 H 1 2.200 0.000 . 2 . . . . 39 CYS HB2 . 15271 1 384 . 1 1 39 39 CYS HB3 H 1 3.210 0.000 . 2 . . . . 39 CYS HB3 . 15271 1 385 . 1 1 39 39 CYS C C 13 175.460 0.000 . 1 . . . . 39 CYS C . 15271 1 386 . 1 1 39 39 CYS CA C 13 52.530 0.000 . 1 . . . . 39 CYS CA . 15271 1 387 . 1 1 39 39 CYS CB C 13 37.290 0.000 . 1 . . . . 39 CYS CB . 15271 1 388 . 1 1 39 39 CYS N N 15 113.740 0.000 . 1 . . . . 39 CYS N . 15271 1 389 . 1 1 40 40 LYS H H 1 7.580 0.000 . 1 . . . . 40 LYS H . 15271 1 390 . 1 1 40 40 LYS HA H 1 4.490 0.000 . 1 . . . . 40 LYS HA . 15271 1 391 . 1 1 40 40 LYS HB2 H 1 1.740 0.000 . 2 . . . . 40 LYS HB2 . 15271 1 392 . 1 1 40 40 LYS HB3 H 1 1.720 0.000 . 2 . . . . 40 LYS HB3 . 15271 1 393 . 1 1 40 40 LYS HD2 H 1 1.700 0.000 . 2 . . . . 40 LYS QD . 15271 1 394 . 1 1 40 40 LYS HD3 H 1 1.700 0.000 . 2 . . . . 40 LYS QD . 15271 1 395 . 1 1 40 40 LYS HE2 H 1 2.990 0.000 . 2 . . . . 40 LYS QE . 15271 1 396 . 1 1 40 40 LYS HE3 H 1 2.990 0.000 . 2 . . . . 40 LYS QE . 15271 1 397 . 1 1 40 40 LYS HG2 H 1 1.180 0.000 . 2 . . . . 40 LYS HG2 . 15271 1 398 . 1 1 40 40 LYS HG3 H 1 1.250 0.000 . 2 . . . . 40 LYS HG3 . 15271 1 399 . 1 1 40 40 LYS C C 13 173.380 0.000 . 1 . . . . 40 LYS C . 15271 1 400 . 1 1 40 40 LYS CA C 13 54.840 0.000 . 1 . . . . 40 LYS CA . 15271 1 401 . 1 1 40 40 LYS CB C 13 31.870 0.000 . 1 . . . . 40 LYS CB . 15271 1 402 . 1 1 40 40 LYS CD C 13 28.940 0.000 . 1 . . . . 40 LYS CD . 15271 1 403 . 1 1 40 40 LYS CE C 13 42.070 0.000 . 1 . . . . 40 LYS CE . 15271 1 404 . 1 1 40 40 LYS CG C 13 24.320 0.000 . 1 . . . . 40 LYS CG . 15271 1 405 . 1 1 40 40 LYS N N 15 120.190 0.000 . 1 . . . . 40 LYS N . 15271 1 406 . 1 1 41 41 PRO HA H 1 4.340 0.000 . 1 . . . . 41 PRO HA . 15271 1 407 . 1 1 41 41 PRO HB2 H 1 2.240 0.000 . 2 . . . . 41 PRO QB . 15271 1 408 . 1 1 41 41 PRO HB3 H 1 2.240 0.000 . 2 . . . . 41 PRO QB . 15271 1 409 . 1 1 41 41 PRO HD2 H 1 3.520 0.000 . 2 . . . . 41 PRO HD2 . 15271 1 410 . 1 1 41 41 PRO HD3 H 1 3.280 0.000 . 2 . . . . 41 PRO HD3 . 15271 1 411 . 1 1 41 41 PRO HG2 H 1 1.890 0.000 . 2 . . . . 41 PRO QG . 15271 1 412 . 1 1 41 41 PRO HG3 H 1 1.890 0.000 . 2 . . . . 41 PRO QG . 15271 1 413 . 1 1 41 41 PRO C C 13 177.410 0.000 . 1 . . . . 41 PRO C . 15271 1 414 . 1 1 41 41 PRO CA C 13 63.750 0.000 . 1 . . . . 41 PRO CA . 15271 1 415 . 1 1 41 41 PRO CB C 13 31.850 0.000 . 1 . . . . 41 PRO CB . 15271 1 416 . 1 1 41 41 PRO CD C 13 50.620 0.000 . 1 . . . . 41 PRO CD . 15271 1 417 . 1 1 41 41 PRO CG C 13 27.390 0.000 . 1 . . . . 41 PRO CG . 15271 1 418 . 1 1 42 42 GLN H H 1 8.570 0.000 . 1 . . . . 42 GLN H . 15271 1 419 . 1 1 42 42 GLN HA H 1 4.280 0.000 . 1 . . . . 42 GLN HA . 15271 1 420 . 1 1 42 42 GLN HB2 H 1 1.950 0.000 . 2 . . . . 42 GLN HB2 . 15271 1 421 . 1 1 42 42 GLN HB3 H 1 2.070 0.000 . 2 . . . . 42 GLN HB3 . 15271 1 422 . 1 1 42 42 GLN HG2 H 1 2.370 0.000 . 2 . . . . 42 GLN QG . 15271 1 423 . 1 1 42 42 GLN HG3 H 1 2.370 0.000 . 2 . . . . 42 GLN QG . 15271 1 424 . 1 1 42 42 GLN C C 13 176.290 0.000 . 1 . . . . 42 GLN C . 15271 1 425 . 1 1 42 42 GLN CA C 13 56.080 0.000 . 1 . . . . 42 GLN CA . 15271 1 426 . 1 1 42 42 GLN CB C 13 29.280 0.000 . 1 . . . . 42 GLN CB . 15271 1 427 . 1 1 42 42 GLN N N 15 120.040 0.000 . 1 . . . . 42 GLN N . 15271 1 428 . 1 1 43 43 VAL H H 1 8.130 0.000 . 1 . . . . 43 VAL H . 15271 1 429 . 1 1 43 43 VAL HA H 1 4.140 0.000 . 1 . . . . 43 VAL HA . 15271 1 430 . 1 1 43 43 VAL HB H 1 2.070 0.000 . 1 . . . . 43 VAL HB . 15271 1 431 . 1 1 43 43 VAL HG11 H 1 0.910 0.000 . 2 . . . . 43 VAL QQG . 15271 1 432 . 1 1 43 43 VAL HG12 H 1 0.910 0.000 . 2 . . . . 43 VAL QQG . 15271 1 433 . 1 1 43 43 VAL HG13 H 1 0.910 0.000 . 2 . . . . 43 VAL QQG . 15271 1 434 . 1 1 43 43 VAL HG21 H 1 0.910 0.000 . 2 . . . . 43 VAL QQG . 15271 1 435 . 1 1 43 43 VAL HG22 H 1 0.910 0.000 . 2 . . . . 43 VAL QQG . 15271 1 436 . 1 1 43 43 VAL HG23 H 1 0.910 0.000 . 2 . . . . 43 VAL QQG . 15271 1 437 . 1 1 43 43 VAL C C 13 176.370 0.000 . 1 . . . . 43 VAL C . 15271 1 438 . 1 1 43 43 VAL CA C 13 62.570 0.000 . 1 . . . . 43 VAL CA . 15271 1 439 . 1 1 43 43 VAL CB C 13 32.680 0.000 . 1 . . . . 43 VAL CB . 15271 1 440 . 1 1 43 43 VAL CG1 C 13 20.940 0.000 . 2 . . . . 43 VAL CG1 . 15271 1 441 . 1 1 43 43 VAL N N 15 121.060 0.000 . 1 . . . . 43 VAL N . 15271 1 442 . 1 1 44 44 THR H H 1 8.230 0.000 . 1 . . . . 44 THR H . 15271 1 443 . 1 1 44 44 THR HA H 1 4.330 0.000 . 1 . . . . 44 THR HA . 15271 1 444 . 1 1 44 44 THR HB H 1 4.160 0.000 . 1 . . . . 44 THR HB . 15271 1 445 . 1 1 44 44 THR HG21 H 1 1.160 0.000 . 1 . . . . 44 THR QG2 . 15271 1 446 . 1 1 44 44 THR HG22 H 1 1.160 0.000 . 1 . . . . 44 THR QG2 . 15271 1 447 . 1 1 44 44 THR HG23 H 1 1.160 0.000 . 1 . . . . 44 THR QG2 . 15271 1 448 . 1 1 44 44 THR C C 13 174.420 0.000 . 1 . . . . 44 THR C . 15271 1 449 . 1 1 44 44 THR CA C 13 61.810 0.000 . 1 . . . . 44 THR CA . 15271 1 450 . 1 1 44 44 THR CB C 13 69.830 0.000 . 1 . . . . 44 THR CB . 15271 1 451 . 1 1 44 44 THR CG2 C 13 21.270 0.000 . 1 . . . . 44 THR CG2 . 15271 1 452 . 1 1 44 44 THR N N 15 117.970 0.000 . 1 . . . . 44 THR N . 15271 1 453 . 1 1 45 45 ARG H H 1 8.380 0.000 . 1 . . . . 45 ARG H . 15271 1 454 . 1 1 45 45 ARG HA H 1 4.340 0.000 . 1 . . . . 45 ARG HA . 15271 1 455 . 1 1 45 45 ARG HB2 H 1 1.720 0.000 . 2 . . . . 45 ARG HB2 . 15271 1 456 . 1 1 45 45 ARG HB3 H 1 1.840 0.000 . 2 . . . . 45 ARG HB3 . 15271 1 457 . 1 1 45 45 ARG HD2 H 1 3.110 0.000 . 2 . . . . 45 ARG QD . 15271 1 458 . 1 1 45 45 ARG HD3 H 1 3.110 0.000 . 2 . . . . 45 ARG QD . 15271 1 459 . 1 1 45 45 ARG HG2 H 1 1.560 0.000 . 2 . . . . 45 ARG HG2 . 15271 1 460 . 1 1 45 45 ARG HG3 H 1 1.590 0.000 . 2 . . . . 45 ARG HG3 . 15271 1 461 . 1 1 45 45 ARG C C 13 176.620 0.000 . 1 . . . . 45 ARG C . 15271 1 462 . 1 1 45 45 ARG CA C 13 56.350 0.000 . 1 . . . . 45 ARG CA . 15271 1 463 . 1 1 45 45 ARG CB C 13 30.960 0.000 . 1 . . . . 45 ARG CB . 15271 1 464 . 1 1 45 45 ARG CD C 13 43.170 0.000 . 1 . . . . 45 ARG CD . 15271 1 465 . 1 1 45 45 ARG CG C 13 26.920 0.000 . 1 . . . . 45 ARG CG . 15271 1 466 . 1 1 45 45 ARG N N 15 123.510 0.000 . 1 . . . . 45 ARG N . 15271 1 467 . 1 1 46 46 GLY H H 1 8.400 0.000 . 1 . . . . 46 GLY H . 15271 1 468 . 1 1 46 46 GLY HA2 H 1 3.920 0.000 . 2 . . . . 46 GLY QA . 15271 1 469 . 1 1 46 46 GLY HA3 H 1 3.920 0.000 . 2 . . . . 46 GLY QA . 15271 1 470 . 1 1 46 46 GLY C C 13 173.650 0.000 . 1 . . . . 46 GLY C . 15271 1 471 . 1 1 46 46 GLY CA C 13 45.290 0.000 . 1 . . . . 46 GLY CA . 15271 1 472 . 1 1 46 46 GLY N N 15 109.880 0.000 . 1 . . . . 46 GLY N . 15271 1 473 . 1 1 47 47 ASP H H 1 8.220 0.000 . 1 . . . . 47 ASP H . 15271 1 474 . 1 1 47 47 ASP HA H 1 4.530 0.000 . 1 . . . . 47 ASP HA . 15271 1 475 . 1 1 47 47 ASP HB2 H 1 2.590 0.000 . 2 . . . . 47 ASP QB . 15271 1 476 . 1 1 47 47 ASP HB3 H 1 2.590 0.000 . 2 . . . . 47 ASP QB . 15271 1 477 . 1 1 47 47 ASP C C 13 176.180 0.000 . 1 . . . . 47 ASP C . 15271 1 478 . 1 1 47 47 ASP CA C 13 54.110 0.000 . 1 . . . . 47 ASP CA . 15271 1 479 . 1 1 47 47 ASP CB C 13 41.180 0.000 . 1 . . . . 47 ASP CB . 15271 1 480 . 1 1 47 47 ASP N N 15 119.960 0.000 . 1 . . . . 47 ASP N . 15271 1 stop_ save_