data_15806 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15806 _Entry.Title ; 1H and 15N Chemical Shift Assignments and Experimental NMR Restraints for the Neurotrypsin Kringle Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-06-16 _Entry.Accession_date 2008-06-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Olga Ozhogina . A. . 15806 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'NMR Solution Structure of the Neurotrypsin Kringle Domain' 'Carnegie Mellon' . 15806 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15806 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 84 15806 '1H chemical shifts' 473 15806 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-12-03 2008-06-16 update author 'complete entry citation' 15806 1 . . 2008-07-02 2008-06-16 original author 'original release' 15806 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15806 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18956887 _Citation.Full_citation . _Citation.Title 'NMR Solution Structure of the Neurotrypsin Kringle Domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 47 _Citation.Journal_issue 47 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD 0033 _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 12290 _Citation.Page_last 12298 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Olga Ozhogina . A. . 15806 1 2 Alexander Grishaev . . . 15806 1 3 Emile Bominaar . L. . 15806 1 4 Miguel Llinas . . . 15806 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'disulfide-rich protein fold' 15806 1 'extracellular proteolysis' 15806 1 hydrolase 15806 1 'kringle domain' 15806 1 neurotrypsin 15806 1 'serine endopeptidase' 15806 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15806 _Assembly.ID 1 _Assembly.Name 'Neurotrypsin kringle domain, NT/K' _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 8533 _Assembly.Enzyme_commission_number 'EC 3.4.21.-' _Assembly.Details 'Neurotrypsin kringle domain polypeptide' _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 'Neurotrypsin kringle domain' 1 $Neurotrypsin_kringle_domain A . yes native no no . . . 15806 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 disulphide 1 . 1 'Neurotrypsin kringle domain' 1 CYS 2 2 SG . 1 'Neurotrypsin kringle domain' 1 CYS 74 74 SG . 'Neurotrypsin kringle domain' 2 cys SG . 'Neurotrypsin kringle domain' 74 cys SG 15806 1 2 disulphide 1 . 1 'Neurotrypsin kringle domain' 1 CYS 18 18 SG . 1 'Neurotrypsin kringle domain' 1 CYS 58 58 SG . 'Neurotrypsin kringle domain' 18 cys SG . 'Neurotrypsin kringle domain' 58 cys SG 15806 1 3 disulphide 1 . 1 'Neurotrypsin kringle domain' 1 CYS 47 47 SG . 1 'Neurotrypsin kringle domain' 1 CYS 72 72 SG . 'Neurotrypsin kringle domain' 47 cys SG . 'Neurotrypsin kringle domain' 72 cys SG 15806 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neurotrypsin_kringle_domain _Entity.Sf_category entity _Entity.Sf_framecode Neurotrypsin_kringle_domain _Entity.Entry_ID 15806 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Neurotrypsin_kringle_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RCGAGEPWGNATNLGVPCLH WDEVPPFLERSPPASWAELR GQPHNFCRSPDGAGRPWCFY RNAQGKVDWGYCDCGQG ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Neurotrypsin kringle domain' _Entity.Mutation none _Entity.EC_number 'EC 3.4.21.-' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8533 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Fragment:sequence database residues 84-160. Mol. wt.: 8533 Da (natural abundance); 8635 Da (15N-enriched). ; _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 yes BMRB 15806 . "Neurotrypsin kringle domain" . . . . . . . . . . . . . . 15806 1 2 yes PDB 2K4R . "Neurotrypsin kringle domain" . . . . . . . . . . . . . . 15806 1 3 yes PDB 2K51 . "Neurotrypsin kringle domain" . . . . . . . . . . . . . . 15806 1 4 yes DDBJ Q99JC8 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 5 yes EMBL AJ311671 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 6 yes EMBL Q99JC8 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 7 yes GB NP_445956 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 8 yes IUBMB "EC: 3.4.21" . "Serine endopeptidases" . . . . . . . . . . . . . . 15806 1 9 yes MEROPS S01.237 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 10 yes NCBI CAC35028 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 11 yes NCBI NP_445956 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 12 yes PFAM PF00051 . "Kringle domain" . . . . . . . . . . . . . . 15806 1 13 yes PIR PIRSF037929 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 14 yes REFSEQ NM_053504 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 15 yes SCOP 57441 . "Family: Kringle modules" . . . . . . . . . . . . . . 15806 1 16 yes SWS Q99JC8 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 17 yes UNP Q99JC8 . Neurotrypsin . . . . . . . . . . . . . . 15806 1 18 no PDB 2K4R . "Nmr Solution Structure Of The Neurotrypsin Kringle Domain" . . . . . 100.00 77 100.00 100.00 3.57e-48 . . . . 15806 1 19 no PDB 2K51 . "Nmr Solution Structure Of The Neurotrypsin Kringle Domain" . . . . . 100.00 77 100.00 100.00 3.57e-48 . . . . 15806 1 20 no DBJ BAA23986 . "serine protease [Mus musculus]" . . . . . 100.00 761 97.40 98.70 9.70e-45 . . . . 15806 1 21 no EMBL CAA73646 . "neurotrypsin [Mus musculus]" . . . . . 100.00 761 97.40 98.70 9.70e-45 . . . . 15806 1 22 no EMBL CAC35028 . "neurotrypsin [Rattus norvegicus]" . . . . . 100.00 761 100.00 100.00 5.02e-46 . . . . 15806 1 23 no GB AAH31429 . "Protease, serine, 12 neurotrypsin (motopsin) [Mus musculus]" . . . . . 100.00 761 97.40 98.70 9.70e-45 . . . . 15806 1 24 no GB EDL12300 . "protease, serine, 12 neurotrypsin (motopsin) [Mus musculus]" . . . . . 100.00 761 97.40 98.70 9.70e-45 . . . . 15806 1 25 no GB EDL82129 . "peptidase, serine, 12 (neurotrypsin, motopsin) [Rattus norvegicus]" . . . . . 100.00 761 98.70 98.70 5.44e-45 . . . . 15806 1 26 no REF NP_032965 . "neurotrypsin precursor [Mus musculus]" . . . . . 100.00 761 97.40 98.70 9.70e-45 . . . . 15806 1 27 no REF NP_445956 . "neurotrypsin precursor [Rattus norvegicus]" . . . . . 100.00 761 100.00 100.00 5.02e-46 . . . . 15806 1 28 no SP G3V801 . "RecName: Full=Neurotrypsin; AltName: Full=Serine protease 12; Flags: Precursor" . . . . . 100.00 761 98.70 98.70 5.44e-45 . . . . 15806 1 29 no SP O08762 . "RecName: Full=Neurotrypsin; AltName: Full=Brain-specific serine protease 3; Short=BSSP-3; AltName: Full=Motopsin; AltName: Full" . . . . . 100.00 761 97.40 98.70 9.70e-45 . . . . 15806 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'hydrolase activity' 15806 1 'peptidase activity' 15806 1 'serine endopeptidase activity' 15806 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 . ARG . 15806 1 2 . CYS . 15806 1 3 . GLY . 15806 1 4 . ALA . 15806 1 5 . GLY . 15806 1 6 . GLU . 15806 1 7 . PRO . 15806 1 8 . TRP . 15806 1 9 . GLY . 15806 1 10 . ASN . 15806 1 11 . ALA . 15806 1 12 . THR . 15806 1 13 . ASN . 15806 1 14 . LEU . 15806 1 15 . GLY . 15806 1 16 . VAL . 15806 1 17 . PRO . 15806 1 18 . CYS . 15806 1 19 . LEU . 15806 1 20 . HIS . 15806 1 21 . TRP . 15806 1 22 . ASP . 15806 1 23 . GLU . 15806 1 24 . VAL . 15806 1 25 . PRO . 15806 1 26 . PRO . 15806 1 27 . PHE . 15806 1 28 . LEU . 15806 1 29 . GLU . 15806 1 30 . ARG . 15806 1 31 . SER . 15806 1 32 . PRO . 15806 1 33 . PRO . 15806 1 34 . ALA . 15806 1 35 . SER . 15806 1 36 . TRP . 15806 1 37 . ALA . 15806 1 38 . GLU . 15806 1 39 . LEU . 15806 1 40 . ARG . 15806 1 41 . GLY . 15806 1 42 . GLN . 15806 1 43 . PRO . 15806 1 44 . HIS . 15806 1 45 . ASN . 15806 1 46 . PHE . 15806 1 47 . CYS . 15806 1 48 . ARG . 15806 1 49 . SER . 15806 1 50 . PRO . 15806 1 51 . ASP . 15806 1 52 . GLY . 15806 1 53 . ALA . 15806 1 54 . GLY . 15806 1 55 . ARG . 15806 1 56 . PRO . 15806 1 57 . TRP . 15806 1 58 . CYS . 15806 1 59 . PHE . 15806 1 60 . TYR . 15806 1 61 . ARG . 15806 1 62 . ASN . 15806 1 63 . ALA . 15806 1 64 . GLN . 15806 1 65 . GLY . 15806 1 66 . LYS . 15806 1 67 . VAL . 15806 1 68 . ASP . 15806 1 69 . TRP . 15806 1 70 . GLY . 15806 1 71 . TYR . 15806 1 72 . CYS . 15806 1 73 . ASP . 15806 1 74 . CYS . 15806 1 75 . GLY . 15806 1 76 . GLN . 15806 1 77 . GLY . 15806 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 . ARG 1 1 15806 1 . CYS 2 2 15806 1 . GLY 3 3 15806 1 . ALA 4 4 15806 1 . GLY 5 5 15806 1 . GLU 6 6 15806 1 . PRO 7 7 15806 1 . TRP 8 8 15806 1 . GLY 9 9 15806 1 . ASN 10 10 15806 1 . ALA 11 11 15806 1 . THR 12 12 15806 1 . ASN 13 13 15806 1 . LEU 14 14 15806 1 . GLY 15 15 15806 1 . VAL 16 16 15806 1 . PRO 17 17 15806 1 . CYS 18 18 15806 1 . LEU 19 19 15806 1 . HIS 20 20 15806 1 . TRP 21 21 15806 1 . ASP 22 22 15806 1 . GLU 23 23 15806 1 . VAL 24 24 15806 1 . PRO 25 25 15806 1 . PRO 26 26 15806 1 . PHE 27 27 15806 1 . LEU 28 28 15806 1 . GLU 29 29 15806 1 . ARG 30 30 15806 1 . SER 31 31 15806 1 . PRO 32 32 15806 1 . PRO 33 33 15806 1 . ALA 34 34 15806 1 . SER 35 35 15806 1 . TRP 36 36 15806 1 . ALA 37 37 15806 1 . GLU 38 38 15806 1 . LEU 39 39 15806 1 . ARG 40 40 15806 1 . GLY 41 41 15806 1 . GLN 42 42 15806 1 . PRO 43 43 15806 1 . HIS 44 44 15806 1 . ASN 45 45 15806 1 . PHE 46 46 15806 1 . CYS 47 47 15806 1 . ARG 48 48 15806 1 . SER 49 49 15806 1 . PRO 50 50 15806 1 . ASP 51 51 15806 1 . GLY 52 52 15806 1 . ALA 53 53 15806 1 . GLY 54 54 15806 1 . ARG 55 55 15806 1 . PRO 56 56 15806 1 . TRP 57 57 15806 1 . CYS 58 58 15806 1 . PHE 59 59 15806 1 . TYR 60 60 15806 1 . ARG 61 61 15806 1 . ASN 62 62 15806 1 . ALA 63 63 15806 1 . GLN 64 64 15806 1 . GLY 65 65 15806 1 . LYS 66 66 15806 1 . VAL 67 67 15806 1 . ASP 68 68 15806 1 . TRP 69 69 15806 1 . GLY 70 70 15806 1 . TYR 71 71 15806 1 . CYS 72 72 15806 1 . ASP 73 73 15806 1 . CYS 74 74 15806 1 . GLY 75 75 15806 1 . GLN 76 76 15806 1 . GLY 77 77 15806 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 15806 _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 $Neurotrypsin_kringle_domain . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . Prss12 . . . . 15806 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 15806 _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 $Neurotrypsin_kringle_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli JM-109 . . . . . . . . . . . . . . . pmed23 . . . . . . 15806 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15806 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.02% sodium azide was added to prevent microbial growth' _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 Neurotrypsin '[U-100% 15N]' . . 1 $Neurotrypsin_kringle_domain . . 1 . . mM . . . . 15806 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15806 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15806 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 15806 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Extinction coefficient(280nm): 30855 M-1cm-1' 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' 0.0 0.0 mM 15806 1 pH 5.2 0.1 pH 15806 1 pressure 1 0.0 atm 15806 1 temperature 300.0 0.2 K 15806 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15806 _Software.ID 1 _Software.Name ARIA _Software.Version 2.0 _Software.Details 'Ambiguous Restraints for Iterative Assignment (ARIA) is a software for automated NOE assignment and NMR structure calculation.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' nilges@pasteur.fr http://aria.pasteur.fr/ 15806 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15806 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 15806 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 1.4 _Software.Details 'The Collaborative Computing Project for NMR Analysis (CcpNmr Analysis) is a program for interactive analysis, spectrum display, and assignment.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN ccpn@mole.bio.cam.ac.uk http://www.ccpn.ac.uk/ccpn 15806 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15806 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15806 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details 'Crystallography & NMR System (CNS) is a program for macromolecular structure determination.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' 'Yale University' http://cns.csb.yale.edu/v1.1/ 15806 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15806 3 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15806 _Software.ID 4 _Software.Name FELIX _Software.Version 97 _Software.Details 'Felix is a software program for off-line data processing, spectral visualization and analysis of high resolution, one- to four-dimensional, homonuclear and heteronuclear NMR data.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' support@felixnmr.com http://www.felixnmr.com/ 15806 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15806 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15806 _Software.ID 5 _Software.Name Molmol _Software.Version 2K.2 _Software.Details 'MOLMOL is a molecular graphics program for display, analysis, and manipulation of three-dimensional structures of biological macromolecules.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' ftp.mol.biol.ethz.ch ; http://hugin.ethz.ch/wuthrich/software/molmol/bruker/ http://hugin.ethz.ch/wuthrich/software/molmol/index.html ; 15806 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID display 15806 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 15806 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version 3.5.4 _Software.Details 'PROCHECK-NMR is a software program to analyse ensembles of protein structures solved by NMR.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' roman@ebi.ac.uk http://www.biochem.ucl.ac.uk/~roman/procheck_nmr/procheck_nmr.html 15806 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry plots' 15806 6 stop_ save_ save_QUEEN _Software.Sf_category software _Software.Sf_framecode QUEEN _Software.Entry_ID 15806 _Software.ID 7 _Software.Name QUEEN _Software.Version 1.1 _Software.Details 'QUantitative Evaluation of Experimental Nmr restraints (QUEEN) is a program for quantifying the information contained in the experimental NMR restraints.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' 'Sander Nabuurs, queen@cmbi.ru.nl' http://www.cmbi.ru.nl/software/queen/ 15806 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'quantitative evaluation of experimental distance restraints' 15806 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 15806 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '14.1 Tesla' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance DRX' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15806 _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 DRX' . 600 '14.1 Tesla' . . 15806 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 15806 _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 . . . . . . . . . . . . . . . . 15806 1 2 '2D [1H-15N]-HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 1 3 '2D [1H-13C]-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 1 4 '2D [1H-1H]-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 1 5 '2D [1H-1H]-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 1 6 '2D [1H-1H]-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 1 7 '3D [1H-15N]-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 1 8 '3D [1H-15N]-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 1 10 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15806 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 15806 _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 H 1 1.4-dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.000000000 . . . . . . . . . 15806 1 N 15 1.4-dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.101329118 . . . . . . . . . 15806 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 15806 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.25 _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 4 '2D [1H-1H]-TOCSY' . . . 15806 1 5 '2D [1H-1H]-COSY' . . . 15806 1 6 '2D [1H-1H]-NOESY' . . . 15806 1 7 '3D [1H-15N]-NOESY' . . . 15806 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CcpNmr_Analysis . . 15806 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 4.064 0.020 . 1 . . . . 1 ARG HA . 15806 1 2 . 1 1 1 1 ARG HB2 H 1 1.920 0.020 . 2 . . . . 1 ARG HB2 . 15806 1 3 . 1 1 1 1 ARG HB3 H 1 1.920 0.020 . 2 . . . . 1 ARG HB3 . 15806 1 4 . 1 1 1 1 ARG HD2 H 1 3.200 0.020 . 2 . . . . 1 ARG HD2 . 15806 1 5 . 1 1 1 1 ARG HD3 H 1 3.200 0.020 . 2 . . . . 1 ARG HD3 . 15806 1 6 . 1 1 1 1 ARG HE H 1 7.240 0.020 . 1 . . . . 1 ARG HE . 15806 1 7 . 1 1 1 1 ARG HG2 H 1 1.630 0.020 . 2 . . . . 1 ARG HG2 . 15806 1 8 . 1 1 1 1 ARG HG3 H 1 1.630 0.020 . 2 . . . . 1 ARG HG3 . 15806 1 9 . 1 1 1 1 ARG NE N 15 84.080 0.250 . 1 . . . . 1 ARG NE . 15806 1 10 . 1 1 2 2 CYS HA H 1 4.618 0.020 . 1 . . . . 2 CYS HA . 15806 1 11 . 1 1 2 2 CYS HB2 H 1 3.064 0.020 . 2 . . . . 2 CYS HB2 . 15806 1 12 . 1 1 2 2 CYS HB3 H 1 3.271 0.020 . 2 . . . . 2 CYS HB3 . 15806 1 13 . 1 1 3 3 GLY H H 1 8.475 0.020 . 1 . . . . 3 GLY H . 15806 1 14 . 1 1 3 3 GLY HA2 H 1 3.845 0.020 . 2 . . . . 3 GLY HA2 . 15806 1 15 . 1 1 3 3 GLY HA3 H 1 3.845 0.020 . 2 . . . . 3 GLY HA3 . 15806 1 16 . 1 1 3 3 GLY N N 15 111.586 0.250 . 1 . . . . 3 GLY N . 15806 1 17 . 1 1 4 4 ALA H H 1 8.351 0.020 . 1 . . . . 4 ALA H . 15806 1 18 . 1 1 4 4 ALA HA H 1 4.254 0.020 . 1 . . . . 4 ALA HA . 15806 1 19 . 1 1 4 4 ALA HB1 H 1 1.340 0.020 . 1 . . . . 4 ALA HB . 15806 1 20 . 1 1 4 4 ALA HB2 H 1 1.340 0.020 . 1 . . . . 4 ALA HB . 15806 1 21 . 1 1 4 4 ALA HB3 H 1 1.340 0.020 . 1 . . . . 4 ALA HB . 15806 1 22 . 1 1 4 4 ALA N N 15 124.200 0.250 . 1 . . . . 4 ALA N . 15806 1 23 . 1 1 5 5 GLY H H 1 8.590 0.020 . 1 . . . . 5 GLY H . 15806 1 24 . 1 1 5 5 GLY HA2 H 1 3.984 0.020 . 2 . . . . 5 GLY HA2 . 15806 1 25 . 1 1 5 5 GLY HA3 H 1 3.766 0.020 . 2 . . . . 5 GLY HA3 . 15806 1 26 . 1 1 5 5 GLY N N 15 109.348 0.250 . 1 . . . . 5 GLY N . 15806 1 27 . 1 1 6 6 GLU H H 1 7.721 0.020 . 1 . . . . 6 GLU H . 15806 1 28 . 1 1 6 6 GLU HA H 1 4.534 0.020 . 1 . . . . 6 GLU HA . 15806 1 29 . 1 1 6 6 GLU HB2 H 1 1.876 0.020 . 2 . . . . 6 GLU HB2 . 15806 1 30 . 1 1 6 6 GLU HB3 H 1 1.786 0.020 . 2 . . . . 6 GLU HB3 . 15806 1 31 . 1 1 6 6 GLU HG2 H 1 2.128 0.020 . 2 . . . . 6 GLU HG2 . 15806 1 32 . 1 1 6 6 GLU HG3 H 1 2.128 0.020 . 2 . . . . 6 GLU HG3 . 15806 1 33 . 1 1 6 6 GLU N N 15 120.260 0.250 . 1 . . . . 6 GLU N . 15806 1 34 . 1 1 8 8 TRP H H 1 8.631 0.020 . 1 . . . . 8 TRP H . 15806 1 35 . 1 1 8 8 TRP HA H 1 4.716 0.020 . 1 . . . . 8 TRP HA . 15806 1 36 . 1 1 8 8 TRP HB2 H 1 3.338 0.020 . 1 . . . . 8 TRP HB2 . 15806 1 37 . 1 1 8 8 TRP HB3 H 1 3.138 0.020 . 1 . . . . 8 TRP HB3 . 15806 1 38 . 1 1 8 8 TRP HD1 H 1 7.271 0.020 . 1 . . . . 8 TRP HD1 . 15806 1 39 . 1 1 8 8 TRP HE1 H 1 10.217 0.020 . 1 . . . . 8 TRP HE1 . 15806 1 40 . 1 1 8 8 TRP HE3 H 1 7.470 0.020 . 1 . . . . 8 TRP HE3 . 15806 1 41 . 1 1 8 8 TRP HH2 H 1 7.090 0.020 . 1 . . . . 8 TRP HH2 . 15806 1 42 . 1 1 8 8 TRP HZ2 H 1 7.490 0.020 . 4 . . . . 8 TRP HZ2 . 15806 1 43 . 1 1 8 8 TRP HZ3 H 1 7.227 0.020 . 4 . . . . 8 TRP HZ3 . 15806 1 44 . 1 1 8 8 TRP N N 15 117.440 0.250 . 1 . . . . 8 TRP N . 15806 1 45 . 1 1 8 8 TRP NE1 N 15 129.560 0.250 . 1 . . . . 8 TRP NE1 . 15806 1 46 . 1 1 9 9 GLY H H 1 8.378 0.020 . 1 . . . . 9 GLY H . 15806 1 47 . 1 1 9 9 GLY HA2 H 1 3.940 0.020 . 2 . . . . 9 GLY HA2 . 15806 1 48 . 1 1 9 9 GLY HA3 H 1 3.940 0.020 . 2 . . . . 9 GLY HA3 . 15806 1 49 . 1 1 9 9 GLY N N 15 109.701 0.250 . 1 . . . . 9 GLY N . 15806 1 50 . 1 1 10 10 ASN H H 1 8.368 0.020 . 1 . . . . 10 ASN H . 15806 1 51 . 1 1 10 10 ASN HA H 1 5.053 0.020 . 1 . . . . 10 ASN HA . 15806 1 52 . 1 1 10 10 ASN HB2 H 1 2.917 0.020 . 2 . . . . 10 ASN HB2 . 15806 1 53 . 1 1 10 10 ASN HB3 H 1 2.230 0.020 . 2 . . . . 10 ASN HB3 . 15806 1 54 . 1 1 10 10 ASN HD21 H 1 7.118 0.020 . 2 . . . . 10 ASN HD21 . 15806 1 55 . 1 1 10 10 ASN HD22 H 1 6.416 0.020 . 2 . . . . 10 ASN HD22 . 15806 1 56 . 1 1 10 10 ASN N N 15 119.880 0.250 . 1 . . . . 10 ASN N . 15806 1 57 . 1 1 10 10 ASN ND2 N 15 109.798 0.250 . 1 . . . . 10 ASN ND2 . 15806 1 58 . 1 1 11 11 ALA H H 1 7.686 0.020 . 1 . . . . 11 ALA H . 15806 1 59 . 1 1 11 11 ALA HA H 1 5.068 0.020 . 1 . . . . 11 ALA HA . 15806 1 60 . 1 1 11 11 ALA HB1 H 1 1.106 0.020 . 1 . . . . 11 ALA HB . 15806 1 61 . 1 1 11 11 ALA HB2 H 1 1.106 0.020 . 1 . . . . 11 ALA HB . 15806 1 62 . 1 1 11 11 ALA HB3 H 1 1.106 0.020 . 1 . . . . 11 ALA HB . 15806 1 63 . 1 1 11 11 ALA N N 15 122.370 0.250 . 1 . . . . 11 ALA N . 15806 1 64 . 1 1 12 12 THR H H 1 8.613 0.020 . 1 . . . . 12 THR H . 15806 1 65 . 1 1 12 12 THR HA H 1 4.457 0.020 . 1 . . . . 12 THR HA . 15806 1 66 . 1 1 12 12 THR HB H 1 4.357 0.020 . 1 . . . . 12 THR HB . 15806 1 67 . 1 1 12 12 THR HG21 H 1 0.936 0.020 . 1 . . . . 12 THR HG2 . 15806 1 68 . 1 1 12 12 THR HG22 H 1 0.936 0.020 . 1 . . . . 12 THR HG2 . 15806 1 69 . 1 1 12 12 THR HG23 H 1 0.936 0.020 . 1 . . . . 12 THR HG2 . 15806 1 70 . 1 1 12 12 THR N N 15 108.545 0.250 . 1 . . . . 12 THR N . 15806 1 71 . 1 1 13 13 ASN H H 1 9.238 0.020 . 1 . . . . 13 ASN H . 15806 1 72 . 1 1 13 13 ASN HA H 1 4.348 0.020 . 1 . . . . 13 ASN HA . 15806 1 73 . 1 1 13 13 ASN HB2 H 1 3.069 0.020 . 2 . . . . 13 ASN HB2 . 15806 1 74 . 1 1 13 13 ASN HB3 H 1 2.526 0.020 . 2 . . . . 13 ASN HB3 . 15806 1 75 . 1 1 13 13 ASN HD21 H 1 7.586 0.020 . 2 . . . . 13 ASN HD21 . 15806 1 76 . 1 1 13 13 ASN HD22 H 1 6.828 0.020 . 2 . . . . 13 ASN HD22 . 15806 1 77 . 1 1 13 13 ASN N N 15 118.760 0.250 . 1 . . . . 13 ASN N . 15806 1 78 . 1 1 13 13 ASN ND2 N 15 109.646 0.250 . 1 . . . . 13 ASN ND2 . 15806 1 79 . 1 1 14 14 LEU H H 1 7.220 0.020 . 1 . . . . 14 LEU H . 15806 1 80 . 1 1 14 14 LEU HA H 1 4.447 0.020 . 1 . . . . 14 LEU HA . 15806 1 81 . 1 1 14 14 LEU HB2 H 1 1.610 0.020 . 1 . . . . 14 LEU HB2 . 15806 1 82 . 1 1 14 14 LEU HB3 H 1 1.336 0.020 . 1 . . . . 14 LEU HB3 . 15806 1 83 . 1 1 14 14 LEU HD11 H 1 0.784 0.020 . 1 . . . . 14 LEU HD1 . 15806 1 84 . 1 1 14 14 LEU HD12 H 1 0.784 0.020 . 1 . . . . 14 LEU HD1 . 15806 1 85 . 1 1 14 14 LEU HD13 H 1 0.784 0.020 . 1 . . . . 14 LEU HD1 . 15806 1 86 . 1 1 14 14 LEU HD21 H 1 0.808 0.020 . 1 . . . . 14 LEU HD2 . 15806 1 87 . 1 1 14 14 LEU HD22 H 1 0.808 0.020 . 1 . . . . 14 LEU HD2 . 15806 1 88 . 1 1 14 14 LEU HD23 H 1 0.808 0.020 . 1 . . . . 14 LEU HD2 . 15806 1 89 . 1 1 14 14 LEU HG H 1 1.615 0.020 . 1 . . . . 14 LEU HG . 15806 1 90 . 1 1 14 14 LEU N N 15 118.600 0.250 . 1 . . . . 14 LEU N . 15806 1 91 . 1 1 15 15 GLY H H 1 8.276 0.020 . 1 . . . . 15 GLY H . 15806 1 92 . 1 1 15 15 GLY HA2 H 1 4.051 0.020 . 2 . . . . 15 GLY HA2 . 15806 1 93 . 1 1 15 15 GLY HA3 H 1 3.522 0.020 . 2 . . . . 15 GLY HA3 . 15806 1 94 . 1 1 15 15 GLY N N 15 108.951 0.250 . 1 . . . . 15 GLY N . 15806 1 95 . 1 1 16 16 VAL H H 1 6.831 0.020 . 1 . . . . 16 VAL H . 15806 1 96 . 1 1 16 16 VAL HA H 1 4.302 0.020 . 1 . . . . 16 VAL HA . 15806 1 97 . 1 1 16 16 VAL HB H 1 1.545 0.020 . 1 . . . . 16 VAL HB . 15806 1 98 . 1 1 16 16 VAL HG11 H 1 1.122 0.020 . 1 . . . . 16 VAL HG1 . 15806 1 99 . 1 1 16 16 VAL HG12 H 1 1.122 0.020 . 1 . . . . 16 VAL HG1 . 15806 1 100 . 1 1 16 16 VAL HG13 H 1 1.122 0.020 . 1 . . . . 16 VAL HG1 . 15806 1 101 . 1 1 16 16 VAL HG21 H 1 0.600 0.020 . 1 . . . . 16 VAL HG2 . 15806 1 102 . 1 1 16 16 VAL HG22 H 1 0.600 0.020 . 1 . . . . 16 VAL HG2 . 15806 1 103 . 1 1 16 16 VAL HG23 H 1 0.600 0.020 . 1 . . . . 16 VAL HG2 . 15806 1 104 . 1 1 16 16 VAL N N 15 122.100 0.250 . 1 . . . . 16 VAL N . 15806 1 105 . 1 1 17 17 PRO HA H 1 4.390 0.020 . 1 . . . . 17 PRO HA . 15806 1 106 . 1 1 17 17 PRO HB2 H 1 1.817 0.020 . 2 . . . . 17 PRO HB2 . 15806 1 107 . 1 1 17 17 PRO HB3 H 1 2.326 0.020 . 2 . . . . 17 PRO HB3 . 15806 1 108 . 1 1 17 17 PRO HD2 H 1 3.964 0.020 . 2 . . . . 17 PRO HD2 . 15806 1 109 . 1 1 17 17 PRO HD3 H 1 3.748 0.020 . 2 . . . . 17 PRO HD3 . 15806 1 110 . 1 1 17 17 PRO HG2 H 1 1.974 0.020 . 2 . . . . 17 PRO HG2 . 15806 1 111 . 1 1 17 17 PRO HG3 H 1 2.096 0.020 . 2 . . . . 17 PRO HG3 . 15806 1 112 . 1 1 18 18 CYS H H 1 8.016 0.020 . 1 . . . . 18 CYS H . 15806 1 113 . 1 1 18 18 CYS HA H 1 4.796 0.020 . 1 . . . . 18 CYS HA . 15806 1 114 . 1 1 18 18 CYS HB2 H 1 2.695 0.020 . 1 . . . . 18 CYS HB2 . 15806 1 115 . 1 1 18 18 CYS HB3 H 1 2.903 0.020 . 1 . . . . 18 CYS HB3 . 15806 1 116 . 1 1 18 18 CYS N N 15 120.850 0.250 . 1 . . . . 18 CYS N . 15806 1 117 . 1 1 19 19 LEU H H 1 9.326 0.020 . 1 . . . . 19 LEU H . 15806 1 118 . 1 1 19 19 LEU HA H 1 4.060 0.020 . 1 . . . . 19 LEU HA . 15806 1 119 . 1 1 19 19 LEU HB2 H 1 1.294 0.020 . 1 . . . . 19 LEU HB2 . 15806 1 120 . 1 1 19 19 LEU HB3 H 1 1.011 0.020 . 1 . . . . 19 LEU HB3 . 15806 1 121 . 1 1 19 19 LEU HD11 H 1 0.794 0.020 . 1 . . . . 19 LEU HD1 . 15806 1 122 . 1 1 19 19 LEU HD12 H 1 0.794 0.020 . 1 . . . . 19 LEU HD1 . 15806 1 123 . 1 1 19 19 LEU HD13 H 1 0.794 0.020 . 1 . . . . 19 LEU HD1 . 15806 1 124 . 1 1 19 19 LEU HD21 H 1 0.716 0.020 . 1 . . . . 19 LEU HD2 . 15806 1 125 . 1 1 19 19 LEU HD22 H 1 0.716 0.020 . 1 . . . . 19 LEU HD2 . 15806 1 126 . 1 1 19 19 LEU HD23 H 1 0.716 0.020 . 1 . . . . 19 LEU HD2 . 15806 1 127 . 1 1 19 19 LEU HG H 1 1.611 0.020 . 1 . . . . 19 LEU HG . 15806 1 128 . 1 1 19 19 LEU N N 15 124.880 0.250 . 1 . . . . 19 LEU N . 15806 1 129 . 1 1 20 20 HIS H H 1 8.935 0.020 . 1 . . . . 20 HIS H . 15806 1 130 . 1 1 20 20 HIS HA H 1 4.292 0.020 . 1 . . . . 20 HIS HA . 15806 1 131 . 1 1 20 20 HIS HB2 H 1 2.999 0.020 . 2 . . . . 20 HIS HB2 . 15806 1 132 . 1 1 20 20 HIS HB3 H 1 3.105 0.020 . 2 . . . . 20 HIS HB3 . 15806 1 133 . 1 1 20 20 HIS HD2 H 1 7.395 0.020 . 3 . . . . 20 HIS HD2 . 15806 1 134 . 1 1 20 20 HIS HE1 H 1 8.615 0.020 . 3 . . . . 20 HIS HE1 . 15806 1 135 . 1 1 20 20 HIS N N 15 119.350 0.250 . 1 . . . . 20 HIS N . 15806 1 136 . 1 1 21 21 TRP H H 1 8.165 0.020 . 1 . . . . 21 TRP H . 15806 1 137 . 1 1 21 21 TRP HA H 1 4.100 0.020 . 1 . . . . 21 TRP HA . 15806 1 138 . 1 1 21 21 TRP HB2 H 1 3.280 0.020 . 1 . . . . 21 TRP HB2 . 15806 1 139 . 1 1 21 21 TRP HB3 H 1 3.708 0.020 . 1 . . . . 21 TRP HB3 . 15806 1 140 . 1 1 21 21 TRP HD1 H 1 6.985 0.020 . 1 . . . . 21 TRP HD1 . 15806 1 141 . 1 1 21 21 TRP HE1 H 1 11.201 0.020 . 1 . . . . 21 TRP HE1 . 15806 1 142 . 1 1 21 21 TRP HE3 H 1 7.699 0.020 . 1 . . . . 21 TRP HE3 . 15806 1 143 . 1 1 21 21 TRP HH2 H 1 5.647 0.020 . 1 . . . . 21 TRP HH2 . 15806 1 144 . 1 1 21 21 TRP HZ2 H 1 7.444 0.020 . 4 . . . . 21 TRP HZ2 . 15806 1 145 . 1 1 21 21 TRP HZ3 H 1 6.630 0.020 . 4 . . . . 21 TRP HZ3 . 15806 1 146 . 1 1 21 21 TRP N N 15 123.430 0.250 . 1 . . . . 21 TRP N . 15806 1 147 . 1 1 21 21 TRP NE1 N 15 130.220 0.250 . 1 . . . . 21 TRP NE1 . 15806 1 148 . 1 1 22 22 ASP H H 1 8.185 0.020 . 1 . . . . 22 ASP H . 15806 1 149 . 1 1 22 22 ASP HA H 1 4.735 0.020 . 1 . . . . 22 ASP HA . 15806 1 150 . 1 1 22 22 ASP HB2 H 1 2.234 0.020 . 2 . . . . 22 ASP HB2 . 15806 1 151 . 1 1 22 22 ASP HB3 H 1 3.017 0.020 . 2 . . . . 22 ASP HB3 . 15806 1 152 . 1 1 22 22 ASP N N 15 116.510 0.250 . 1 . . . . 22 ASP N . 15806 1 153 . 1 1 23 23 GLU H H 1 8.030 0.020 . 1 . . . . 23 GLU H . 15806 1 154 . 1 1 23 23 GLU HA H 1 4.653 0.020 . 1 . . . . 23 GLU HA . 15806 1 155 . 1 1 23 23 GLU HB2 H 1 2.158 0.020 . 2 . . . . 23 GLU HB2 . 15806 1 156 . 1 1 23 23 GLU HB3 H 1 2.005 0.020 . 2 . . . . 23 GLU HB3 . 15806 1 157 . 1 1 23 23 GLU HG2 H 1 2.536 0.020 . 2 . . . . 23 GLU HG2 . 15806 1 158 . 1 1 23 23 GLU HG3 H 1 2.278 0.020 . 2 . . . . 23 GLU HG3 . 15806 1 159 . 1 1 23 23 GLU N N 15 119.140 0.250 . 1 . . . . 23 GLU N . 15806 1 160 . 1 1 24 24 VAL H H 1 7.520 0.020 . 1 . . . . 24 VAL H . 15806 1 161 . 1 1 24 24 VAL HA H 1 3.639 0.020 . 1 . . . . 24 VAL HA . 15806 1 162 . 1 1 24 24 VAL HB H 1 2.030 0.020 . 1 . . . . 24 VAL HB . 15806 1 163 . 1 1 24 24 VAL HG11 H 1 0.152 0.020 . 1 . . . . 24 VAL HG1 . 15806 1 164 . 1 1 24 24 VAL HG12 H 1 0.152 0.020 . 1 . . . . 24 VAL HG1 . 15806 1 165 . 1 1 24 24 VAL HG13 H 1 0.152 0.020 . 1 . . . . 24 VAL HG1 . 15806 1 166 . 1 1 24 24 VAL HG21 H 1 0.646 0.020 . 1 . . . . 24 VAL HG2 . 15806 1 167 . 1 1 24 24 VAL HG22 H 1 0.646 0.020 . 1 . . . . 24 VAL HG2 . 15806 1 168 . 1 1 24 24 VAL HG23 H 1 0.646 0.020 . 1 . . . . 24 VAL HG2 . 15806 1 169 . 1 1 24 24 VAL N N 15 124.760 0.250 . 1 . . . . 24 VAL N . 15806 1 170 . 1 1 25 25 PRO HA H 1 4.818 0.020 . 1 . . . . 25 PRO HA . 15806 1 171 . 1 1 25 25 PRO HB2 H 1 2.330 0.020 . 2 . . . . 25 PRO HB2 . 15806 1 172 . 1 1 25 25 PRO HB3 H 1 2.330 0.020 . 2 . . . . 25 PRO HB3 . 15806 1 173 . 1 1 25 25 PRO HD2 H 1 3.821 0.020 . 2 . . . . 25 PRO HD2 . 15806 1 174 . 1 1 25 25 PRO HD3 H 1 3.271 0.020 . 2 . . . . 25 PRO HD3 . 15806 1 175 . 1 1 25 25 PRO HG2 H 1 2.101 0.020 . 2 . . . . 25 PRO HG2 . 15806 1 176 . 1 1 25 25 PRO HG3 H 1 2.033 0.020 . 2 . . . . 25 PRO HG3 . 15806 1 177 . 1 1 26 26 PRO HA H 1 4.349 0.020 . 1 . . . . 26 PRO HA . 15806 1 178 . 1 1 26 26 PRO HB2 H 1 1.476 0.020 . 2 . . . . 26 PRO HB2 . 15806 1 179 . 1 1 26 26 PRO HB3 H 1 2.090 0.020 . 2 . . . . 26 PRO HB3 . 15806 1 180 . 1 1 26 26 PRO HD2 H 1 3.640 0.020 . 2 . . . . 26 PRO HD2 . 15806 1 181 . 1 1 26 26 PRO HD3 H 1 3.605 0.020 . 2 . . . . 26 PRO HD3 . 15806 1 182 . 1 1 26 26 PRO HG2 H 1 1.900 0.020 . 2 . . . . 26 PRO HG2 . 15806 1 183 . 1 1 26 26 PRO HG3 H 1 1.701 0.020 . 2 . . . . 26 PRO HG3 . 15806 1 184 . 1 1 27 27 PHE H H 1 6.710 0.020 . 1 . . . . 27 PHE H . 15806 1 185 . 1 1 27 27 PHE HA H 1 4.804 0.020 . 1 . . . . 27 PHE HA . 15806 1 186 . 1 1 27 27 PHE HB2 H 1 3.122 0.020 . 2 . . . . 27 PHE HB2 . 15806 1 187 . 1 1 27 27 PHE HB3 H 1 2.903 0.020 . 2 . . . . 27 PHE HB3 . 15806 1 188 . 1 1 27 27 PHE HD1 H 1 7.269 0.020 . 3 . . . . 27 PHE HD1 . 15806 1 189 . 1 1 27 27 PHE HD2 H 1 7.269 0.020 . 3 . . . . 27 PHE HD2 . 15806 1 190 . 1 1 27 27 PHE HE1 H 1 7.373 0.020 . 3 . . . . 27 PHE HE1 . 15806 1 191 . 1 1 27 27 PHE HE2 H 1 7.373 0.020 . 3 . . . . 27 PHE HE2 . 15806 1 192 . 1 1 27 27 PHE HZ H 1 7.315 0.020 . 1 . . . . 27 PHE HZ . 15806 1 193 . 1 1 27 27 PHE N N 15 116.180 0.250 . 1 . . . . 27 PHE N . 15806 1 194 . 1 1 28 28 LEU H H 1 8.180 0.020 . 1 . . . . 28 LEU H . 15806 1 195 . 1 1 28 28 LEU HA H 1 4.740 0.020 . 1 . . . . 28 LEU HA . 15806 1 196 . 1 1 28 28 LEU HB2 H 1 1.633 0.020 . 1 . . . . 28 LEU HB2 . 15806 1 197 . 1 1 28 28 LEU HB3 H 1 1.579 0.020 . 1 . . . . 28 LEU HB3 . 15806 1 198 . 1 1 28 28 LEU HD11 H 1 0.999 0.020 . 1 . . . . 28 LEU HD1 . 15806 1 199 . 1 1 28 28 LEU HD12 H 1 0.999 0.020 . 1 . . . . 28 LEU HD1 . 15806 1 200 . 1 1 28 28 LEU HD13 H 1 0.999 0.020 . 1 . . . . 28 LEU HD1 . 15806 1 201 . 1 1 28 28 LEU HD21 H 1 0.501 0.020 . 1 . . . . 28 LEU HD2 . 15806 1 202 . 1 1 28 28 LEU HD22 H 1 0.501 0.020 . 1 . . . . 28 LEU HD2 . 15806 1 203 . 1 1 28 28 LEU HD23 H 1 0.501 0.020 . 1 . . . . 28 LEU HD2 . 15806 1 204 . 1 1 28 28 LEU HG H 1 1.455 0.020 . 1 . . . . 28 LEU HG . 15806 1 205 . 1 1 28 28 LEU N N 15 124.140 0.250 . 1 . . . . 28 LEU N . 15806 1 206 . 1 1 29 29 GLU H H 1 9.103 0.020 . 1 . . . . 29 GLU H . 15806 1 207 . 1 1 29 29 GLU HA H 1 4.094 0.020 . 1 . . . . 29 GLU HA . 15806 1 208 . 1 1 29 29 GLU HB2 H 1 2.024 0.020 . 2 . . . . 29 GLU HB2 . 15806 1 209 . 1 1 29 29 GLU HB3 H 1 1.817 0.020 . 2 . . . . 29 GLU HB3 . 15806 1 210 . 1 1 29 29 GLU HG2 H 1 2.109 0.020 . 2 . . . . 29 GLU HG2 . 15806 1 211 . 1 1 29 29 GLU HG3 H 1 2.219 0.020 . 2 . . . . 29 GLU HG3 . 15806 1 212 . 1 1 29 29 GLU N N 15 120.130 0.250 . 1 . . . . 29 GLU N . 15806 1 213 . 1 1 30 30 ARG H H 1 7.391 0.020 . 1 . . . . 30 ARG H . 15806 1 214 . 1 1 30 30 ARG HA H 1 4.648 0.020 . 1 . . . . 30 ARG HA . 15806 1 215 . 1 1 30 30 ARG HB2 H 1 1.945 0.020 . 2 . . . . 30 ARG HB2 . 15806 1 216 . 1 1 30 30 ARG HB3 H 1 2.024 0.020 . 2 . . . . 30 ARG HB3 . 15806 1 217 . 1 1 30 30 ARG HD2 H 1 3.200 0.020 . 2 . . . . 30 ARG HD2 . 15806 1 218 . 1 1 30 30 ARG HD3 H 1 3.200 0.020 . 2 . . . . 30 ARG HD3 . 15806 1 219 . 1 1 30 30 ARG HE H 1 8.758 0.020 . 1 . . . . 30 ARG HE . 15806 1 220 . 1 1 30 30 ARG HG2 H 1 1.624 0.020 . 2 . . . . 30 ARG HG2 . 15806 1 221 . 1 1 30 30 ARG HG3 H 1 1.750 0.020 . 2 . . . . 30 ARG HG3 . 15806 1 222 . 1 1 30 30 ARG N N 15 113.042 0.250 . 1 . . . . 30 ARG N . 15806 1 223 . 1 1 30 30 ARG NE N 15 87.116 0.250 . 1 . . . . 30 ARG NE . 15806 1 224 . 1 1 31 31 SER H H 1 8.523 0.020 . 1 . . . . 31 SER H . 15806 1 225 . 1 1 31 31 SER HA H 1 4.702 0.020 . 1 . . . . 31 SER HA . 15806 1 226 . 1 1 31 31 SER HB2 H 1 3.911 0.020 . 2 . . . . 31 SER HB2 . 15806 1 227 . 1 1 31 31 SER HB3 H 1 3.790 0.020 . 2 . . . . 31 SER HB3 . 15806 1 228 . 1 1 31 31 SER N N 15 116.600 0.250 . 1 . . . . 31 SER N . 15806 1 229 . 1 1 32 32 PRO HA H 1 3.851 0.020 . 1 . . . . 32 PRO HA . 15806 1 230 . 1 1 32 32 PRO HB2 H 1 2.093 0.020 . 2 . . . . 32 PRO HB2 . 15806 1 231 . 1 1 32 32 PRO HB3 H 1 2.093 0.020 . 2 . . . . 32 PRO HB3 . 15806 1 232 . 1 1 32 32 PRO HD2 H 1 2.922 0.020 . 2 . . . . 32 PRO HD2 . 15806 1 233 . 1 1 32 32 PRO HD3 H 1 2.922 0.020 . 2 . . . . 32 PRO HD3 . 15806 1 234 . 1 1 32 32 PRO HG2 H 1 1.090 0.020 . 2 . . . . 32 PRO HG2 . 15806 1 235 . 1 1 32 32 PRO HG3 H 1 1.218 0.020 . 2 . . . . 32 PRO HG3 . 15806 1 236 . 1 1 33 33 PRO HA H 1 3.851 0.020 . 1 . . . . 33 PRO HA . 15806 1 237 . 1 1 33 33 PRO HB2 H 1 1.340 0.020 . 2 . . . . 33 PRO HB2 . 15806 1 238 . 1 1 33 33 PRO HB3 H 1 1.340 0.020 . 2 . . . . 33 PRO HB3 . 15806 1 239 . 1 1 33 33 PRO HD2 H 1 0.284 0.020 . 2 . . . . 33 PRO HD2 . 15806 1 240 . 1 1 33 33 PRO HD3 H 1 0.284 0.020 . 2 . . . . 33 PRO HD3 . 15806 1 241 . 1 1 33 33 PRO HG2 H 1 -0.098 0.020 . 2 . . . . 33 PRO HG2 . 15806 1 242 . 1 1 33 33 PRO HG3 H 1 -0.176 0.020 . 2 . . . . 33 PRO HG3 . 15806 1 243 . 1 1 34 34 ALA H H 1 6.686 0.020 . 1 . . . . 34 ALA H . 15806 1 244 . 1 1 34 34 ALA HA H 1 4.390 0.020 . 1 . . . . 34 ALA HA . 15806 1 245 . 1 1 34 34 ALA HB1 H 1 1.516 0.020 . 1 . . . . 34 ALA HB . 15806 1 246 . 1 1 34 34 ALA HB2 H 1 1.516 0.020 . 1 . . . . 34 ALA HB . 15806 1 247 . 1 1 34 34 ALA HB3 H 1 1.516 0.020 . 1 . . . . 34 ALA HB . 15806 1 248 . 1 1 34 34 ALA N N 15 118.170 0.250 . 1 . . . . 34 ALA N . 15806 1 249 . 1 1 35 35 SER H H 1 8.315 0.020 . 1 . . . . 35 SER H . 15806 1 250 . 1 1 35 35 SER HA H 1 4.503 0.020 . 1 . . . . 35 SER HA . 15806 1 251 . 1 1 35 35 SER HB2 H 1 3.920 0.020 . 2 . . . . 35 SER HB2 . 15806 1 252 . 1 1 35 35 SER HB3 H 1 4.031 0.020 . 2 . . . . 35 SER HB3 . 15806 1 253 . 1 1 35 35 SER N N 15 111.671 0.250 . 1 . . . . 35 SER N . 15806 1 254 . 1 1 36 36 TRP H H 1 8.497 0.020 . 1 . . . . 36 TRP H . 15806 1 255 . 1 1 36 36 TRP HA H 1 5.001 0.020 . 1 . . . . 36 TRP HA . 15806 1 256 . 1 1 36 36 TRP HB2 H 1 3.741 0.020 . 1 . . . . 36 TRP HB2 . 15806 1 257 . 1 1 36 36 TRP HB3 H 1 3.170 0.020 . 1 . . . . 36 TRP HB3 . 15806 1 258 . 1 1 36 36 TRP HD1 H 1 7.710 0.020 . 1 . . . . 36 TRP HD1 . 15806 1 259 . 1 1 36 36 TRP HE1 H 1 10.622 0.020 . 1 . . . . 36 TRP HE1 . 15806 1 260 . 1 1 36 36 TRP HE3 H 1 8.036 0.020 . 1 . . . . 36 TRP HE3 . 15806 1 261 . 1 1 36 36 TRP HH2 H 1 7.240 0.020 . 1 . . . . 36 TRP HH2 . 15806 1 262 . 1 1 36 36 TRP HZ2 H 1 7.556 0.020 . 4 . . . . 36 TRP HZ2 . 15806 1 263 . 1 1 36 36 TRP HZ3 H 1 7.461 0.020 . 4 . . . . 36 TRP HZ3 . 15806 1 264 . 1 1 36 36 TRP N N 15 121.960 0.250 . 1 . . . . 36 TRP N . 15806 1 265 . 1 1 36 36 TRP NE1 N 15 130.320 0.250 . 1 . . . . 36 TRP NE1 . 15806 1 266 . 1 1 37 37 ALA H H 1 7.493 0.020 . 1 . . . . 37 ALA H . 15806 1 267 . 1 1 37 37 ALA HA H 1 3.516 0.020 . 1 . . . . 37 ALA HA . 15806 1 268 . 1 1 37 37 ALA HB1 H 1 1.222 0.020 . 1 . . . . 37 ALA HB . 15806 1 269 . 1 1 37 37 ALA HB2 H 1 1.222 0.020 . 1 . . . . 37 ALA HB . 15806 1 270 . 1 1 37 37 ALA HB3 H 1 1.222 0.020 . 1 . . . . 37 ALA HB . 15806 1 271 . 1 1 37 37 ALA N N 15 124.640 0.250 . 1 . . . . 37 ALA N . 15806 1 272 . 1 1 38 38 GLU H H 1 9.121 0.020 . 1 . . . . 38 GLU H . 15806 1 273 . 1 1 38 38 GLU HA H 1 4.145 0.020 . 1 . . . . 38 GLU HA . 15806 1 274 . 1 1 38 38 GLU HB2 H 1 1.970 0.020 . 2 . . . . 38 GLU HB2 . 15806 1 275 . 1 1 38 38 GLU HB3 H 1 1.970 0.020 . 2 . . . . 38 GLU HB3 . 15806 1 276 . 1 1 38 38 GLU HG2 H 1 2.164 0.020 . 2 . . . . 38 GLU HG2 . 15806 1 277 . 1 1 38 38 GLU HG3 H 1 2.280 0.020 . 2 . . . . 38 GLU HG3 . 15806 1 278 . 1 1 38 38 GLU N N 15 116.080 0.250 . 1 . . . . 38 GLU N . 15806 1 279 . 1 1 39 39 LEU H H 1 7.835 0.020 . 1 . . . . 39 LEU H . 15806 1 280 . 1 1 39 39 LEU HA H 1 4.145 0.020 . 1 . . . . 39 LEU HA . 15806 1 281 . 1 1 39 39 LEU HB2 H 1 1.609 0.020 . 1 . . . . 39 LEU HB2 . 15806 1 282 . 1 1 39 39 LEU HB3 H 1 0.957 0.020 . 1 . . . . 39 LEU HB3 . 15806 1 283 . 1 1 39 39 LEU HD11 H 1 -0.386 0.020 . 1 . . . . 39 LEU HD1 . 15806 1 284 . 1 1 39 39 LEU HD12 H 1 -0.386 0.020 . 1 . . . . 39 LEU HD1 . 15806 1 285 . 1 1 39 39 LEU HD13 H 1 -0.386 0.020 . 1 . . . . 39 LEU HD1 . 15806 1 286 . 1 1 39 39 LEU HD21 H 1 0.326 0.020 . 1 . . . . 39 LEU HD2 . 15806 1 287 . 1 1 39 39 LEU HD22 H 1 0.326 0.020 . 1 . . . . 39 LEU HD2 . 15806 1 288 . 1 1 39 39 LEU HD23 H 1 0.326 0.020 . 1 . . . . 39 LEU HD2 . 15806 1 289 . 1 1 39 39 LEU HG H 1 1.084 0.020 . 1 . . . . 39 LEU HG . 15806 1 290 . 1 1 39 39 LEU N N 15 119.890 0.250 . 1 . . . . 39 LEU N . 15806 1 291 . 1 1 40 40 ARG H H 1 7.206 0.020 . 1 . . . . 40 ARG H . 15806 1 292 . 1 1 40 40 ARG HA H 1 4.360 0.020 . 1 . . . . 40 ARG HA . 15806 1 293 . 1 1 40 40 ARG HB2 H 1 1.766 0.020 . 2 . . . . 40 ARG HB2 . 15806 1 294 . 1 1 40 40 ARG HB3 H 1 1.766 0.020 . 2 . . . . 40 ARG HB3 . 15806 1 295 . 1 1 40 40 ARG HD2 H 1 2.976 0.020 . 2 . . . . 40 ARG HD2 . 15806 1 296 . 1 1 40 40 ARG HD3 H 1 2.976 0.020 . 2 . . . . 40 ARG HD3 . 15806 1 297 . 1 1 40 40 ARG HE H 1 6.942 0.020 . 1 . . . . 40 ARG HE . 15806 1 298 . 1 1 40 40 ARG HG2 H 1 1.542 0.020 . 2 . . . . 40 ARG HG2 . 15806 1 299 . 1 1 40 40 ARG HG3 H 1 1.620 0.020 . 2 . . . . 40 ARG HG3 . 15806 1 300 . 1 1 40 40 ARG N N 15 118.960 0.250 . 1 . . . . 40 ARG N . 15806 1 301 . 1 1 40 40 ARG NE N 15 84.361 0.250 . 1 . . . . 40 ARG NE . 15806 1 302 . 1 1 41 41 GLY H H 1 8.675 0.020 . 1 . . . . 41 GLY H . 15806 1 303 . 1 1 41 41 GLY HA2 H 1 4.207 0.020 . 2 . . . . 41 GLY HA2 . 15806 1 304 . 1 1 41 41 GLY HA3 H 1 3.884 0.020 . 2 . . . . 41 GLY HA3 . 15806 1 305 . 1 1 41 41 GLY N N 15 111.190 0.250 . 1 . . . . 41 GLY N . 15806 1 306 . 1 1 42 42 GLN H H 1 8.245 0.020 . 1 . . . . 42 GLN H . 15806 1 307 . 1 1 42 42 GLN HA H 1 4.590 0.020 . 1 . . . . 42 GLN HA . 15806 1 308 . 1 1 42 42 GLN HB2 H 1 1.950 0.020 . 2 . . . . 42 GLN HB2 . 15806 1 309 . 1 1 42 42 GLN HB3 H 1 1.950 0.020 . 2 . . . . 42 GLN HB3 . 15806 1 310 . 1 1 42 42 GLN HE21 H 1 7.537 0.020 . 2 . . . . 42 GLN HE21 . 15806 1 311 . 1 1 42 42 GLN HE22 H 1 6.924 0.020 . 2 . . . . 42 GLN HE22 . 15806 1 312 . 1 1 42 42 GLN HG2 H 1 2.445 0.020 . 2 . . . . 42 GLN HG2 . 15806 1 313 . 1 1 42 42 GLN HG3 H 1 2.397 0.020 . 2 . . . . 42 GLN HG3 . 15806 1 314 . 1 1 42 42 GLN N N 15 122.390 0.250 . 1 . . . . 42 GLN N . 15806 1 315 . 1 1 42 42 GLN NE2 N 15 113.392 0.250 . 1 . . . . 42 GLN NE2 . 15806 1 316 . 1 1 43 43 PRO HB2 H 1 2.060 0.020 . 2 . . . . 43 PRO HB2 . 15806 1 317 . 1 1 43 43 PRO HB3 H 1 2.060 0.020 . 2 . . . . 43 PRO HB3 . 15806 1 318 . 1 1 43 43 PRO HD2 H 1 3.872 0.020 . 2 . . . . 43 PRO HD2 . 15806 1 319 . 1 1 43 43 PRO HD3 H 1 3.896 0.020 . 2 . . . . 43 PRO HD3 . 15806 1 320 . 1 1 43 43 PRO HG2 H 1 2.185 0.020 . 2 . . . . 43 PRO HG2 . 15806 1 321 . 1 1 43 43 PRO HG3 H 1 2.185 0.020 . 2 . . . . 43 PRO HG3 . 15806 1 322 . 1 1 44 44 HIS H H 1 6.950 0.020 . 1 . . . . 44 HIS H . 15806 1 323 . 1 1 44 44 HIS HA H 1 4.943 0.020 . 1 . . . . 44 HIS HA . 15806 1 324 . 1 1 44 44 HIS HB2 H 1 3.154 0.020 . 2 . . . . 44 HIS HB2 . 15806 1 325 . 1 1 44 44 HIS HB3 H 1 3.154 0.020 . 2 . . . . 44 HIS HB3 . 15806 1 326 . 1 1 44 44 HIS HD2 H 1 7.395 0.020 . 3 . . . . 44 HIS HD2 . 15806 1 327 . 1 1 44 44 HIS HE1 H 1 7.706 0.020 . 3 . . . . 44 HIS HE1 . 15806 1 328 . 1 1 44 44 HIS N N 15 117.570 0.250 . 1 . . . . 44 HIS N . 15806 1 329 . 1 1 45 45 ASN H H 1 7.790 0.020 . 1 . . . . 45 ASN H . 15806 1 330 . 1 1 45 45 ASN HA H 1 4.715 0.020 . 1 . . . . 45 ASN HA . 15806 1 331 . 1 1 45 45 ASN HB2 H 1 2.213 0.020 . 2 . . . . 45 ASN HB2 . 15806 1 332 . 1 1 45 45 ASN HB3 H 1 2.213 0.020 . 2 . . . . 45 ASN HB3 . 15806 1 333 . 1 1 45 45 ASN HD21 H 1 7.657 0.020 . 2 . . . . 45 ASN HD21 . 15806 1 334 . 1 1 45 45 ASN HD22 H 1 6.639 0.020 . 2 . . . . 45 ASN HD22 . 15806 1 335 . 1 1 45 45 ASN N N 15 118.630 0.250 . 1 . . . . 45 ASN N . 15806 1 336 . 1 1 45 45 ASN ND2 N 15 109.522 0.250 . 1 . . . . 45 ASN ND2 . 15806 1 337 . 1 1 46 46 PHE H H 1 10.186 0.020 . 1 . . . . 46 PHE H . 15806 1 338 . 1 1 46 46 PHE HA H 1 4.806 0.020 . 1 . . . . 46 PHE HA . 15806 1 339 . 1 1 46 46 PHE HB2 H 1 2.925 0.020 . 2 . . . . 46 PHE HB2 . 15806 1 340 . 1 1 46 46 PHE HB3 H 1 3.245 0.020 . 2 . . . . 46 PHE HB3 . 15806 1 341 . 1 1 46 46 PHE HD1 H 1 6.989 0.020 . 3 . . . . 46 PHE HD1 . 15806 1 342 . 1 1 46 46 PHE HD2 H 1 6.989 0.020 . 3 . . . . 46 PHE HD2 . 15806 1 343 . 1 1 46 46 PHE HE1 H 1 7.375 0.020 . 3 . . . . 46 PHE HE1 . 15806 1 344 . 1 1 46 46 PHE HE2 H 1 7.375 0.020 . 3 . . . . 46 PHE HE2 . 15806 1 345 . 1 1 46 46 PHE HZ H 1 7.345 0.020 . 1 . . . . 46 PHE HZ . 15806 1 346 . 1 1 46 46 PHE N N 15 117.070 0.250 . 1 . . . . 46 PHE N . 15806 1 347 . 1 1 47 47 CYS H H 1 8.836 0.020 . 1 . . . . 47 CYS H . 15806 1 348 . 1 1 47 47 CYS HA H 1 4.500 0.020 . 1 . . . . 47 CYS HA . 15806 1 349 . 1 1 47 47 CYS HB2 H 1 3.628 0.020 . 1 . . . . 47 CYS HB2 . 15806 1 350 . 1 1 47 47 CYS HB3 H 1 2.635 0.020 . 1 . . . . 47 CYS HB3 . 15806 1 351 . 1 1 47 47 CYS N N 15 117.260 0.250 . 1 . . . . 47 CYS N . 15806 1 352 . 1 1 48 48 ARG H H 1 8.879 0.020 . 1 . . . . 48 ARG H . 15806 1 353 . 1 1 48 48 ARG HA H 1 4.283 0.020 . 1 . . . . 48 ARG HA . 15806 1 354 . 1 1 48 48 ARG HB2 H 1 1.062 0.020 . 2 . . . . 48 ARG HB2 . 15806 1 355 . 1 1 48 48 ARG HB3 H 1 0.973 0.020 . 2 . . . . 48 ARG HB3 . 15806 1 356 . 1 1 48 48 ARG HD2 H 1 2.863 0.020 . 2 . . . . 48 ARG HD2 . 15806 1 357 . 1 1 48 48 ARG HD3 H 1 3.086 0.020 . 2 . . . . 48 ARG HD3 . 15806 1 358 . 1 1 48 48 ARG HE H 1 7.580 0.020 . 1 . . . . 48 ARG HE . 15806 1 359 . 1 1 48 48 ARG HG2 H 1 1.597 0.020 . 2 . . . . 48 ARG HG2 . 15806 1 360 . 1 1 48 48 ARG HG3 H 1 1.297 0.020 . 2 . . . . 48 ARG HG3 . 15806 1 361 . 1 1 48 48 ARG N N 15 123.370 0.250 . 1 . . . . 48 ARG N . 15806 1 362 . 1 1 48 48 ARG NE N 15 85.834 0.250 . 1 . . . . 48 ARG NE . 15806 1 363 . 1 1 49 49 SER H H 1 8.431 0.020 . 1 . . . . 49 SER H . 15806 1 364 . 1 1 49 49 SER HA H 1 4.448 0.020 . 1 . . . . 49 SER HA . 15806 1 365 . 1 1 49 49 SER HB2 H 1 3.796 0.020 . 2 . . . . 49 SER HB2 . 15806 1 366 . 1 1 49 49 SER HB3 H 1 3.641 0.020 . 2 . . . . 49 SER HB3 . 15806 1 367 . 1 1 49 49 SER N N 15 117.510 0.250 . 1 . . . . 49 SER N . 15806 1 368 . 1 1 50 50 PRO HD2 H 1 3.650 0.020 . 2 . . . . 50 PRO HD2 . 15806 1 369 . 1 1 50 50 PRO HD3 H 1 3.065 0.020 . 2 . . . . 50 PRO HD3 . 15806 1 370 . 1 1 51 51 ASP H H 1 8.230 0.020 . 1 . . . . 51 ASP H . 15806 1 371 . 1 1 51 51 ASP HA H 1 4.575 0.020 . 1 . . . . 51 ASP HA . 15806 1 372 . 1 1 51 51 ASP HB2 H 1 2.731 0.020 . 2 . . . . 51 ASP HB2 . 15806 1 373 . 1 1 51 51 ASP HB3 H 1 2.731 0.020 . 2 . . . . 51 ASP HB3 . 15806 1 374 . 1 1 51 51 ASP N N 15 118.570 0.250 . 1 . . . . 51 ASP N . 15806 1 375 . 1 1 52 52 GLY H H 1 8.335 0.020 . 1 . . . . 52 GLY H . 15806 1 376 . 1 1 52 52 GLY HA2 H 1 4.085 0.020 . 2 . . . . 52 GLY HA2 . 15806 1 377 . 1 1 52 52 GLY HA3 H 1 3.771 0.020 . 2 . . . . 52 GLY HA3 . 15806 1 378 . 1 1 52 52 GLY N N 15 110.728 0.250 . 1 . . . . 52 GLY N . 15806 1 379 . 1 1 53 53 ALA H H 1 8.116 0.020 . 1 . . . . 53 ALA H . 15806 1 380 . 1 1 53 53 ALA HA H 1 4.475 0.020 . 1 . . . . 53 ALA HA . 15806 1 381 . 1 1 53 53 ALA HB1 H 1 1.413 0.020 . 1 . . . . 53 ALA HB . 15806 1 382 . 1 1 53 53 ALA HB2 H 1 1.413 0.020 . 1 . . . . 53 ALA HB . 15806 1 383 . 1 1 53 53 ALA HB3 H 1 1.413 0.020 . 1 . . . . 53 ALA HB . 15806 1 384 . 1 1 53 53 ALA N N 15 124.460 0.250 . 1 . . . . 53 ALA N . 15806 1 385 . 1 1 54 54 GLY H H 1 8.318 0.020 . 1 . . . . 54 GLY H . 15806 1 386 . 1 1 54 54 GLY HA2 H 1 4.145 0.020 . 2 . . . . 54 GLY HA2 . 15806 1 387 . 1 1 54 54 GLY HA3 H 1 4.015 0.020 . 2 . . . . 54 GLY HA3 . 15806 1 388 . 1 1 54 54 GLY N N 15 107.635 0.250 . 1 . . . . 54 GLY N . 15806 1 389 . 1 1 55 55 ARG H H 1 7.998 0.020 . 1 . . . . 55 ARG H . 15806 1 390 . 1 1 55 55 ARG HA H 1 4.650 0.020 . 1 . . . . 55 ARG HA . 15806 1 391 . 1 1 55 55 ARG HB2 H 1 2.002 0.020 . 2 . . . . 55 ARG HB2 . 15806 1 392 . 1 1 55 55 ARG HB3 H 1 1.503 0.020 . 2 . . . . 55 ARG HB3 . 15806 1 393 . 1 1 55 55 ARG HD2 H 1 3.482 0.020 . 2 . . . . 55 ARG HD2 . 15806 1 394 . 1 1 55 55 ARG HE H 1 7.874 0.020 . 1 . . . . 55 ARG HE . 15806 1 395 . 1 1 55 55 ARG HG2 H 1 1.650 0.020 . 2 . . . . 55 ARG HG2 . 15806 1 396 . 1 1 55 55 ARG HG3 H 1 1.650 0.020 . 2 . . . . 55 ARG HG3 . 15806 1 397 . 1 1 55 55 ARG N N 15 120.216 0.250 . 1 . . . . 55 ARG N . 15806 1 398 . 1 1 55 55 ARG NE N 15 119.490 0.250 . 1 . . . . 55 ARG NE . 15806 1 399 . 1 1 57 57 TRP H H 1 8.020 0.020 . 1 . . . . 57 TRP H . 15806 1 400 . 1 1 57 57 TRP HA H 1 5.714 0.020 . 1 . . . . 57 TRP HA . 15806 1 401 . 1 1 57 57 TRP HB2 H 1 3.375 0.020 . 1 . . . . 57 TRP HB2 . 15806 1 402 . 1 1 57 57 TRP HB3 H 1 3.172 0.020 . 1 . . . . 57 TRP HB3 . 15806 1 403 . 1 1 57 57 TRP HD1 H 1 7.551 0.020 . 1 . . . . 57 TRP HD1 . 15806 1 404 . 1 1 57 57 TRP HE1 H 1 9.577 0.020 . 1 . . . . 57 TRP HE1 . 15806 1 405 . 1 1 57 57 TRP HE3 H 1 6.893 0.020 . 1 . . . . 57 TRP HE3 . 15806 1 406 . 1 1 57 57 TRP HH2 H 1 6.745 0.020 . 1 . . . . 57 TRP HH2 . 15806 1 407 . 1 1 57 57 TRP HZ2 H 1 7.062 0.020 . 4 . . . . 57 TRP HZ2 . 15806 1 408 . 1 1 57 57 TRP HZ3 H 1 5.105 0.020 . 4 . . . . 57 TRP HZ3 . 15806 1 409 . 1 1 57 57 TRP N N 15 117.980 0.250 . 1 . . . . 57 TRP N . 15806 1 410 . 1 1 57 57 TRP NE1 N 15 128.065 0.250 . 1 . . . . 57 TRP NE1 . 15806 1 411 . 1 1 58 58 CYS H H 1 9.087 0.020 . 1 . . . . 58 CYS H . 15806 1 412 . 1 1 58 58 CYS HA H 1 4.615 0.020 . 1 . . . . 58 CYS HA . 15806 1 413 . 1 1 58 58 CYS HB2 H 1 3.444 0.020 . 1 . . . . 58 CYS HB2 . 15806 1 414 . 1 1 58 58 CYS HB3 H 1 3.137 0.020 . 1 . . . . 58 CYS HB3 . 15806 1 415 . 1 1 58 58 CYS N N 15 112.291 0.250 . 1 . . . . 58 CYS N . 15806 1 416 . 1 1 59 59 PHE H H 1 7.985 0.020 . 1 . . . . 59 PHE H . 15806 1 417 . 1 1 59 59 PHE HA H 1 5.582 0.020 . 1 . . . . 59 PHE HA . 15806 1 418 . 1 1 59 59 PHE HB2 H 1 2.418 0.020 . 2 . . . . 59 PHE HB2 . 15806 1 419 . 1 1 59 59 PHE HB3 H 1 2.722 0.020 . 2 . . . . 59 PHE HB3 . 15806 1 420 . 1 1 59 59 PHE HD1 H 1 6.827 0.020 . 3 . . . . 59 PHE HD1 . 15806 1 421 . 1 1 59 59 PHE HD2 H 1 6.827 0.020 . 3 . . . . 59 PHE HD2 . 15806 1 422 . 1 1 59 59 PHE HE1 H 1 6.368 0.020 . 3 . . . . 59 PHE HE1 . 15806 1 423 . 1 1 59 59 PHE HE2 H 1 6.368 0.020 . 3 . . . . 59 PHE HE2 . 15806 1 424 . 1 1 59 59 PHE HZ H 1 6.539 0.020 . 1 . . . . 59 PHE HZ . 15806 1 425 . 1 1 59 59 PHE N N 15 117.430 0.250 . 1 . . . . 59 PHE N . 15806 1 426 . 1 1 60 60 TYR H H 1 9.350 0.020 . 1 . . . . 60 TYR H . 15806 1 427 . 1 1 60 60 TYR HA H 1 4.895 0.020 . 1 . . . . 60 TYR HA . 15806 1 428 . 1 1 60 60 TYR HB2 H 1 2.885 0.020 . 1 . . . . 60 TYR HB2 . 15806 1 429 . 1 1 60 60 TYR HB3 H 1 2.664 0.020 . 1 . . . . 60 TYR HB3 . 15806 1 430 . 1 1 60 60 TYR HD1 H 1 6.803 0.020 . 3 . . . . 60 TYR HD1 . 15806 1 431 . 1 1 60 60 TYR HD2 H 1 6.803 0.020 . 3 . . . . 60 TYR HD2 . 15806 1 432 . 1 1 60 60 TYR HE1 H 1 6.406 0.020 . 3 . . . . 60 TYR HE1 . 15806 1 433 . 1 1 60 60 TYR HE2 H 1 6.406 0.020 . 3 . . . . 60 TYR HE2 . 15806 1 434 . 1 1 60 60 TYR N N 15 116.820 0.250 . 1 . . . . 60 TYR N . 15806 1 435 . 1 1 61 61 ARG H H 1 8.782 0.020 . 1 . . . . 61 ARG H . 15806 1 436 . 1 1 61 61 ARG HA H 1 4.722 0.020 . 1 . . . . 61 ARG HA . 15806 1 437 . 1 1 61 61 ARG HB2 H 1 1.769 0.020 . 2 . . . . 61 ARG HB2 . 15806 1 438 . 1 1 61 61 ARG HB3 H 1 1.541 0.020 . 2 . . . . 61 ARG HB3 . 15806 1 439 . 1 1 61 61 ARG HD2 H 1 3.143 0.020 . 2 . . . . 61 ARG HD2 . 15806 1 440 . 1 1 61 61 ARG HD3 H 1 3.143 0.020 . 2 . . . . 61 ARG HD3 . 15806 1 441 . 1 1 61 61 ARG HE H 1 7.200 0.020 . 1 . . . . 61 ARG HE . 15806 1 442 . 1 1 61 61 ARG HG2 H 1 1.645 0.020 . 2 . . . . 61 ARG HG2 . 15806 1 443 . 1 1 61 61 ARG HG3 H 1 1.362 0.020 . 2 . . . . 61 ARG HG3 . 15806 1 444 . 1 1 61 61 ARG N N 15 120.970 0.250 . 1 . . . . 61 ARG N . 15806 1 445 . 1 1 61 61 ARG NE N 15 83.081 0.250 . 1 . . . . 61 ARG NE . 15806 1 446 . 1 1 62 62 ASN H H 1 9.169 0.020 . 1 . . . . 62 ASN H . 15806 1 447 . 1 1 62 62 ASN HA H 1 4.813 0.020 . 1 . . . . 62 ASN HA . 15806 1 448 . 1 1 62 62 ASN HB2 H 1 3.714 0.020 . 2 . . . . 62 ASN HB2 . 15806 1 449 . 1 1 62 62 ASN HB3 H 1 2.611 0.020 . 2 . . . . 62 ASN HB3 . 15806 1 450 . 1 1 62 62 ASN HD21 H 1 7.998 0.020 . 2 . . . . 62 ASN HD21 . 15806 1 451 . 1 1 62 62 ASN HD22 H 1 6.824 0.020 . 2 . . . . 62 ASN HD22 . 15806 1 452 . 1 1 62 62 ASN N N 15 126.080 0.250 . 1 . . . . 62 ASN N . 15806 1 453 . 1 1 62 62 ASN ND2 N 15 110.941 0.250 . 1 . . . . 62 ASN ND2 . 15806 1 454 . 1 1 63 63 ALA H H 1 8.523 0.020 . 1 . . . . 63 ALA H . 15806 1 455 . 1 1 63 63 ALA HA H 1 4.177 0.020 . 1 . . . . 63 ALA HA . 15806 1 456 . 1 1 63 63 ALA HB1 H 1 1.475 0.020 . 1 . . . . 63 ALA HB . 15806 1 457 . 1 1 63 63 ALA HB2 H 1 1.475 0.020 . 1 . . . . 63 ALA HB . 15806 1 458 . 1 1 63 63 ALA HB3 H 1 1.475 0.020 . 1 . . . . 63 ALA HB . 15806 1 459 . 1 1 63 63 ALA N N 15 120.490 0.250 . 1 . . . . 63 ALA N . 15806 1 460 . 1 1 64 64 GLN H H 1 7.676 0.020 . 1 . . . . 64 GLN H . 15806 1 461 . 1 1 64 64 GLN HA H 1 4.412 0.020 . 1 . . . . 64 GLN HA . 15806 1 462 . 1 1 64 64 GLN HB2 H 1 2.033 0.020 . 2 . . . . 64 GLN HB2 . 15806 1 463 . 1 1 64 64 GLN HB3 H 1 2.319 0.020 . 2 . . . . 64 GLN HB3 . 15806 1 464 . 1 1 64 64 GLN HE21 H 1 7.529 0.020 . 2 . . . . 64 GLN HE21 . 15806 1 465 . 1 1 64 64 GLN HE22 H 1 6.828 0.020 . 2 . . . . 64 GLN HE22 . 15806 1 466 . 1 1 64 64 GLN HG2 H 1 2.430 0.020 . 2 . . . . 64 GLN HG2 . 15806 1 467 . 1 1 64 64 GLN HG3 H 1 2.430 0.020 . 2 . . . . 64 GLN HG3 . 15806 1 468 . 1 1 64 64 GLN N N 15 115.090 0.250 . 1 . . . . 64 GLN N . 15806 1 469 . 1 1 64 64 GLN NE2 N 15 112.326 0.250 . 1 . . . . 64 GLN NE2 . 15806 1 470 . 1 1 65 65 GLY H H 1 8.256 0.020 . 1 . . . . 65 GLY H . 15806 1 471 . 1 1 65 65 GLY HA2 H 1 4.229 0.020 . 2 . . . . 65 GLY HA2 . 15806 1 472 . 1 1 65 65 GLY HA3 H 1 3.552 0.020 . 2 . . . . 65 GLY HA3 . 15806 1 473 . 1 1 65 65 GLY N N 15 107.814 0.250 . 1 . . . . 65 GLY N . 15806 1 474 . 1 1 66 66 LYS H H 1 7.687 0.020 . 1 . . . . 66 LYS H . 15806 1 475 . 1 1 66 66 LYS HA H 1 4.493 0.020 . 1 . . . . 66 LYS HA . 15806 1 476 . 1 1 66 66 LYS HB2 H 1 1.600 0.020 . 2 . . . . 66 LYS HB2 . 15806 1 477 . 1 1 66 66 LYS HB3 H 1 1.802 0.020 . 2 . . . . 66 LYS HB3 . 15806 1 478 . 1 1 66 66 LYS HD2 H 1 1.583 0.020 . 2 . . . . 66 LYS HD2 . 15806 1 479 . 1 1 66 66 LYS HD3 H 1 1.583 0.020 . 2 . . . . 66 LYS HD3 . 15806 1 480 . 1 1 66 66 LYS HE2 H 1 2.917 0.020 . 2 . . . . 66 LYS HE2 . 15806 1 481 . 1 1 66 66 LYS HE3 H 1 2.917 0.020 . 2 . . . . 66 LYS HE3 . 15806 1 482 . 1 1 66 66 LYS HG2 H 1 1.258 0.020 . 2 . . . . 66 LYS HG2 . 15806 1 483 . 1 1 66 66 LYS HG3 H 1 1.340 0.020 . 2 . . . . 66 LYS HG3 . 15806 1 484 . 1 1 66 66 LYS N N 15 121.380 0.250 . 1 . . . . 66 LYS N . 15806 1 485 . 1 1 67 67 VAL H H 1 8.744 0.020 . 1 . . . . 67 VAL H . 15806 1 486 . 1 1 67 67 VAL HA H 1 4.567 0.020 . 1 . . . . 67 VAL HA . 15806 1 487 . 1 1 67 67 VAL HB H 1 1.880 0.020 . 1 . . . . 67 VAL HB . 15806 1 488 . 1 1 67 67 VAL HG11 H 1 0.725 0.020 . 1 . . . . 67 VAL HG1 . 15806 1 489 . 1 1 67 67 VAL HG12 H 1 0.725 0.020 . 1 . . . . 67 VAL HG1 . 15806 1 490 . 1 1 67 67 VAL HG13 H 1 0.725 0.020 . 1 . . . . 67 VAL HG1 . 15806 1 491 . 1 1 67 67 VAL HG21 H 1 0.757 0.020 . 1 . . . . 67 VAL HG2 . 15806 1 492 . 1 1 67 67 VAL HG22 H 1 0.757 0.020 . 1 . . . . 67 VAL HG2 . 15806 1 493 . 1 1 67 67 VAL HG23 H 1 0.757 0.020 . 1 . . . . 67 VAL HG2 . 15806 1 494 . 1 1 67 67 VAL N N 15 121.210 0.250 . 1 . . . . 67 VAL N . 15806 1 495 . 1 1 68 68 ASP H H 1 8.381 0.020 . 1 . . . . 68 ASP H . 15806 1 496 . 1 1 68 68 ASP HA H 1 5.025 0.020 . 1 . . . . 68 ASP HA . 15806 1 497 . 1 1 68 68 ASP HB2 H 1 2.191 0.020 . 2 . . . . 68 ASP HB2 . 15806 1 498 . 1 1 68 68 ASP HB3 H 1 2.016 0.020 . 2 . . . . 68 ASP HB3 . 15806 1 499 . 1 1 68 68 ASP N N 15 129.730 0.250 . 1 . . . . 68 ASP N . 15806 1 500 . 1 1 69 69 TRP H H 1 9.883 0.020 . 1 . . . . 69 TRP H . 15806 1 501 . 1 1 69 69 TRP HA H 1 5.899 0.020 . 1 . . . . 69 TRP HA . 15806 1 502 . 1 1 69 69 TRP HB2 H 1 3.137 0.020 . 1 . . . . 69 TRP HB2 . 15806 1 503 . 1 1 69 69 TRP HB3 H 1 2.662 0.020 . 1 . . . . 69 TRP HB3 . 15806 1 504 . 1 1 69 69 TRP HD1 H 1 6.841 0.020 . 1 . . . . 69 TRP HD1 . 15806 1 505 . 1 1 69 69 TRP HE1 H 1 8.960 0.020 . 1 . . . . 69 TRP HE1 . 15806 1 506 . 1 1 69 69 TRP HE3 H 1 6.680 0.020 . 1 . . . . 69 TRP HE3 . 15806 1 507 . 1 1 69 69 TRP HH2 H 1 6.828 0.020 . 1 . . . . 69 TRP HH2 . 15806 1 508 . 1 1 69 69 TRP HZ2 H 1 7.200 0.020 . 4 . . . . 69 TRP HZ2 . 15806 1 509 . 1 1 69 69 TRP HZ3 H 1 5.255 0.020 . 4 . . . . 69 TRP HZ3 . 15806 1 510 . 1 1 69 69 TRP N N 15 118.500 0.250 . 1 . . . . 69 TRP N . 15806 1 511 . 1 1 69 69 TRP NE1 N 15 129.150 0.250 . 1 . . . . 69 TRP NE1 . 15806 1 512 . 1 1 70 70 GLY H H 1 9.278 0.020 . 1 . . . . 70 GLY H . 15806 1 513 . 1 1 70 70 GLY HA2 H 1 4.088 0.020 . 2 . . . . 70 GLY HA2 . 15806 1 514 . 1 1 70 70 GLY HA3 H 1 3.690 0.020 . 2 . . . . 70 GLY HA3 . 15806 1 515 . 1 1 70 70 GLY N N 15 107.420 0.250 . 1 . . . . 70 GLY N . 15806 1 516 . 1 1 71 71 TYR H H 1 8.549 0.020 . 1 . . . . 71 TYR H . 15806 1 517 . 1 1 71 71 TYR HA H 1 5.309 0.020 . 1 . . . . 71 TYR HA . 15806 1 518 . 1 1 71 71 TYR HB2 H 1 2.754 0.020 . 1 . . . . 71 TYR HB2 . 15806 1 519 . 1 1 71 71 TYR HB3 H 1 3.410 0.020 . 1 . . . . 71 TYR HB3 . 15806 1 520 . 1 1 71 71 TYR HD1 H 1 7.408 0.020 . 3 . . . . 71 TYR HD1 . 15806 1 521 . 1 1 71 71 TYR HD2 H 1 7.408 0.020 . 3 . . . . 71 TYR HD2 . 15806 1 522 . 1 1 71 71 TYR HE1 H 1 6.910 0.020 . 3 . . . . 71 TYR HE1 . 15806 1 523 . 1 1 71 71 TYR HE2 H 1 6.910 0.020 . 3 . . . . 71 TYR HE2 . 15806 1 524 . 1 1 71 71 TYR N N 15 118.300 0.250 . 1 . . . . 71 TYR N . 15806 1 525 . 1 1 72 72 CYS H H 1 8.825 0.020 . 1 . . . . 72 CYS H . 15806 1 526 . 1 1 72 72 CYS HA H 1 4.872 0.020 . 1 . . . . 72 CYS HA . 15806 1 527 . 1 1 72 72 CYS HB2 H 1 3.224 0.020 . 1 . . . . 72 CYS HB2 . 15806 1 528 . 1 1 72 72 CYS HB3 H 1 3.358 0.020 . 1 . . . . 72 CYS HB3 . 15806 1 529 . 1 1 72 72 CYS N N 15 117.510 0.250 . 1 . . . . 72 CYS N . 15806 1 530 . 1 1 73 73 ASP H H 1 8.796 0.020 . 1 . . . . 73 ASP H . 15806 1 531 . 1 1 73 73 ASP HA H 1 4.799 0.020 . 1 . . . . 73 ASP HA . 15806 1 532 . 1 1 73 73 ASP HB2 H 1 2.769 0.020 . 2 . . . . 73 ASP HB2 . 15806 1 533 . 1 1 73 73 ASP HB3 H 1 2.617 0.020 . 2 . . . . 73 ASP HB3 . 15806 1 534 . 1 1 73 73 ASP N N 15 119.730 0.250 . 1 . . . . 73 ASP N . 15806 1 535 . 1 1 74 74 CYS H H 1 8.603 0.020 . 1 . . . . 74 CYS H . 15806 1 536 . 1 1 74 74 CYS HA H 1 4.732 0.020 . 1 . . . . 74 CYS HA . 15806 1 537 . 1 1 74 74 CYS HB2 H 1 3.270 0.020 . 2 . . . . 74 CYS HB2 . 15806 1 538 . 1 1 74 74 CYS HB3 H 1 3.078 0.020 . 2 . . . . 74 CYS HB3 . 15806 1 539 . 1 1 74 74 CYS N N 15 118.250 0.250 . 1 . . . . 74 CYS N . 15806 1 540 . 1 1 75 75 GLY H H 1 8.448 0.020 . 1 . . . . 75 GLY H . 15806 1 541 . 1 1 75 75 GLY HA2 H 1 3.956 0.020 . 2 . . . . 75 GLY HA2 . 15806 1 542 . 1 1 75 75 GLY HA3 H 1 3.890 0.020 . 2 . . . . 75 GLY HA3 . 15806 1 543 . 1 1 75 75 GLY N N 15 110.291 0.250 . 1 . . . . 75 GLY N . 15806 1 544 . 1 1 76 76 GLN H H 1 8.282 0.020 . 1 . . . . 76 GLN H . 15806 1 545 . 1 1 76 76 GLN HA H 1 4.350 0.020 . 1 . . . . 76 GLN HA . 15806 1 546 . 1 1 76 76 GLN HB2 H 1 2.105 0.020 . 2 . . . . 76 GLN HB2 . 15806 1 547 . 1 1 76 76 GLN HB3 H 1 1.919 0.020 . 2 . . . . 76 GLN HB3 . 15806 1 548 . 1 1 76 76 GLN HE21 H 1 7.501 0.020 . 2 . . . . 76 GLN HE21 . 15806 1 549 . 1 1 76 76 GLN HE22 H 1 6.792 0.020 . 2 . . . . 76 GLN HE22 . 15806 1 550 . 1 1 76 76 GLN HG2 H 1 2.309 0.020 . 2 . . . . 76 GLN HG2 . 15806 1 551 . 1 1 76 76 GLN HG3 H 1 2.309 0.020 . 2 . . . . 76 GLN HG3 . 15806 1 552 . 1 1 76 76 GLN N N 15 120.220 0.250 . 1 . . . . 76 GLN N . 15806 1 553 . 1 1 76 76 GLN NE2 N 15 112.381 0.250 . 1 . . . . 76 GLN NE2 . 15806 1 554 . 1 1 77 77 GLY H H 1 8.125 0.020 . 1 . . . . 77 GLY H . 15806 1 555 . 1 1 77 77 GLY HA2 H 1 4.345 0.020 . 2 . . . . 77 GLY HA2 . 15806 1 556 . 1 1 77 77 GLY HA3 H 1 3.752 0.020 . 2 . . . . 77 GLY HA3 . 15806 1 557 . 1 1 77 77 GLY N N 15 116.660 0.250 . 1 . . . . 77 GLY N . 15806 1 stop_ save_