data_18896 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18896 _Entry.Title ; NMR STRUCTURE OF A BI-FUNCTIONAL LYSOZYME-PROTEASE INHIBITOR FROM THE DEFENSE GLAND OF COPTOTERMES FORMOSANUS SHIRAKI SOLDIERS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-13 _Entry.Accession_date 2012-12-13 _Entry.Last_release_date 2013-11-26 _Entry.Original_release_date 2013-11-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 H. Negulescu . . . 18896 2 Y. Guo . . . 18896 3 T. Garner . P. . 18896 4 O. Goodwin . Y. . 18896 5 G. Henderson . P. . 18896 6 R. Laine . A. . 18896 7 M. Macnaughtan . A. . 18896 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18896 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CHYMOTRYPSIN . 18896 'DEFENSE GLAND' . 18896 ELATASE . 18896 INSECT . 18896 KAZAL-TYPE . 18896 LYSOZYME . 18896 SECRETION . 18896 'SERINE PROTEASE INHIBITOR' . 18896 SOLDIER . 18896 TERMITE . 18896 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18896 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 199 18896 '15N chemical shifts' 57 18896 '1H chemical shifts' 281 18896 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 . . 2013-11-26 2012-12-13 original author . 18896 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18896 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Bi-Functional Lysozyme-Protease Inhibitor Protein from the Defense Gland of Coptotermes Formosanus Shiraki Soldiers (Isoptera: Rhinotermitidae)' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Negulescu . . . 18896 1 2 Y. Guo . . . 18896 1 3 T. Garner . P. . 18896 1 4 O. Goodwin . Y. . 18896 1 5 G. Henderson . P. . 18896 1 6 R. Laine . A. . 18896 1 7 M. Macnaughtan . A. . 18896 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18896 _Assembly.ID 1 _Assembly.Name 'BI-FUNCTIONAL LYSOZYME-PROTEASE INHIBITOR' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Lyso-Prot_Inhib 1 $Lyso-Prot_Inhib A . yes native no no . . . 18896 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Lyso-Prot_Inhib _Entity.Sf_category entity _Entity.Sf_framecode Lyso-Prot_Inhib _Entity.Entry_ID 18896 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Lyso-Prot_Inhib _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 ; MAHHHHHHVDDDDKPEDCQL FCPMIYAPICATDGVSQRTF SNPCDLKVYNCWNPDNPYKE VKVGECDDANKPVPI ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8578.631 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2N17 . "Nmr Structure Of A Kazal-type Serine Protease Inhibitor From The Subterranean Termite Defense Gland Of Coptotermes Formosanus S" . . . . . 100.00 75 100.00 100.00 3.38e-47 . . . . 18896 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 . MET . 18896 1 2 . ALA . 18896 1 3 . HIS . 18896 1 4 . HIS . 18896 1 5 . HIS . 18896 1 6 . HIS . 18896 1 7 . HIS . 18896 1 8 . HIS . 18896 1 9 . VAL . 18896 1 10 . ASP . 18896 1 11 . ASP . 18896 1 12 . ASP . 18896 1 13 . ASP . 18896 1 14 . LYS . 18896 1 15 . PRO . 18896 1 16 . GLU . 18896 1 17 . ASP . 18896 1 18 . CYS . 18896 1 19 . GLN . 18896 1 20 . LEU . 18896 1 21 . PHE . 18896 1 22 . CYS . 18896 1 23 . PRO . 18896 1 24 . MET . 18896 1 25 . ILE . 18896 1 26 . TYR . 18896 1 27 . ALA . 18896 1 28 . PRO . 18896 1 29 . ILE . 18896 1 30 . CYS . 18896 1 31 . ALA . 18896 1 32 . THR . 18896 1 33 . ASP . 18896 1 34 . GLY . 18896 1 35 . VAL . 18896 1 36 . SER . 18896 1 37 . GLN . 18896 1 38 . ARG . 18896 1 39 . THR . 18896 1 40 . PHE . 18896 1 41 . SER . 18896 1 42 . ASN . 18896 1 43 . PRO . 18896 1 44 . CYS . 18896 1 45 . ASP . 18896 1 46 . LEU . 18896 1 47 . LYS . 18896 1 48 . VAL . 18896 1 49 . TYR . 18896 1 50 . ASN . 18896 1 51 . CYS . 18896 1 52 . TRP . 18896 1 53 . ASN . 18896 1 54 . PRO . 18896 1 55 . ASP . 18896 1 56 . ASN . 18896 1 57 . PRO . 18896 1 58 . TYR . 18896 1 59 . LYS . 18896 1 60 . GLU . 18896 1 61 . VAL . 18896 1 62 . LYS . 18896 1 63 . VAL . 18896 1 64 . GLY . 18896 1 65 . GLU . 18896 1 66 . CYS . 18896 1 67 . ASP . 18896 1 68 . ASP . 18896 1 69 . ALA . 18896 1 70 . ASN . 18896 1 71 . LYS . 18896 1 72 . PRO . 18896 1 73 . VAL . 18896 1 74 . PRO . 18896 1 75 . ILE . 18896 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 . MET 1 1 18896 1 . ALA 2 2 18896 1 . HIS 3 3 18896 1 . HIS 4 4 18896 1 . HIS 5 5 18896 1 . HIS 6 6 18896 1 . HIS 7 7 18896 1 . HIS 8 8 18896 1 . VAL 9 9 18896 1 . ASP 10 10 18896 1 . ASP 11 11 18896 1 . ASP 12 12 18896 1 . ASP 13 13 18896 1 . LYS 14 14 18896 1 . PRO 15 15 18896 1 . GLU 16 16 18896 1 . ASP 17 17 18896 1 . CYS 18 18 18896 1 . GLN 19 19 18896 1 . LEU 20 20 18896 1 . PHE 21 21 18896 1 . CYS 22 22 18896 1 . PRO 23 23 18896 1 . MET 24 24 18896 1 . ILE 25 25 18896 1 . TYR 26 26 18896 1 . ALA 27 27 18896 1 . PRO 28 28 18896 1 . ILE 29 29 18896 1 . CYS 30 30 18896 1 . ALA 31 31 18896 1 . THR 32 32 18896 1 . ASP 33 33 18896 1 . GLY 34 34 18896 1 . VAL 35 35 18896 1 . SER 36 36 18896 1 . GLN 37 37 18896 1 . ARG 38 38 18896 1 . THR 39 39 18896 1 . PHE 40 40 18896 1 . SER 41 41 18896 1 . ASN 42 42 18896 1 . PRO 43 43 18896 1 . CYS 44 44 18896 1 . ASP 45 45 18896 1 . LEU 46 46 18896 1 . LYS 47 47 18896 1 . VAL 48 48 18896 1 . TYR 49 49 18896 1 . ASN 50 50 18896 1 . CYS 51 51 18896 1 . TRP 52 52 18896 1 . ASN 53 53 18896 1 . PRO 54 54 18896 1 . ASP 55 55 18896 1 . ASN 56 56 18896 1 . PRO 57 57 18896 1 . TYR 58 58 18896 1 . LYS 59 59 18896 1 . GLU 60 60 18896 1 . VAL 61 61 18896 1 . LYS 62 62 18896 1 . VAL 63 63 18896 1 . GLY 64 64 18896 1 . GLU 65 65 18896 1 . CYS 66 66 18896 1 . ASP 67 67 18896 1 . ASP 68 68 18896 1 . ALA 69 69 18896 1 . ASN 70 70 18896 1 . LYS 71 71 18896 1 . PRO 72 72 18896 1 . VAL 73 73 18896 1 . PRO 74 74 18896 1 . ILE 75 75 18896 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 18896 _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 $Lyso-Prot_Inhib . 36987 organism . 'Coptotermes Formosanus' 'Formosan subterranean termite' . . Eukaryota Metazoa Coptotermes Formosanus . . . . . . . . . . . . . . . . . . 'Originally isolated from the defense gland secretion of termite soldiers' . . 18896 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 18896 _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 $Lyso-Prot_Inhib . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET46 . . . . . . 18896 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 18896 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM TFP4 protein, 50 mM potassium phosphate, 50 mM sodium chlorid' _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 Lyso-Prot_Inhib '[U-13C; U-15N]' . . 1 $Lyso-Prot_Inhib . . 1.0 . . mM . . . . 18896 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18896 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18896 1 4 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 18896 1 5 DSS 'natural abundance' . . . . . . 0.01 . . % . . . . 18896 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18896 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 18896 _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' 0.12 . M 18896 1 pH 6.5 . pH 18896 1 pressure 1 . atm 18896 1 temperature 298 . K 18896 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 18896 _Software.ID 1 _Software.Name NMRPipe _Software.Version 7.8 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18896 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18896 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 18896 _Software.ID 2 _Software.Name CcpNMR _Software.Version 2.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18896 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18896 2 'data analysis' 18896 2 'peak picking' 18896 2 stop_ save_ save_TALO+ _Software.Sf_category software _Software.Sf_framecode TALO+ _Software.Entry_ID 18896 _Software.ID 3 _Software.Name TALO+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18896 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18896 3 stop_ save_ save_PROSAII _Software.Sf_category software _Software.Sf_framecode PROSAII _Software.Entry_ID 18896 _Software.ID 4 _Software.Name PROSAII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 18896 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 18896 4 stop_ save_ save_PROCHECK _Software.Sf_category software _Software.Sf_framecode PROCHECK _Software.Entry_ID 18896 _Software.ID 5 _Software.Name Procheck _Software.Version 3.4.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18896 5 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 18896 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 18896 5 stop_ save_ save_MOLPROBITY _Software.Sf_category software _Software.Sf_framecode MOLPROBITY _Software.Entry_ID 18896 _Software.ID 6 _Software.Name MolProbity _Software.Version 3.19 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Richardson . . 18896 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 18896 6 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18896 _Software.ID 7 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18896 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18896 7 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 18896 _Software.ID 8 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 18896 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 18896 8 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 18896 _Software.ID 9 _Software.Name X-PLOR _Software.Version 2.31 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 18896 9 'Schwieters, Kuszewski, Tjandra and Clore' . . 18896 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18896 9 refinement 18896 9 'structure solution' 18896 9 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 18896 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VS-700 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 loop_ _NMR_spectrometer_citation.Citation_ID _NMR_spectrometer_citation.Citation_label _NMR_spectrometer_citation.Entry_ID _NMR_spectrometer_citation.NMR_spectrometer_ID 1 $citations 18896 1 stop_ 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 18896 _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 VS-700 . 700 . 1 $citations 18896 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 18896 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 9 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 10 '3D HNCO' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 11 '3D HCACO' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 1 14 '3D HNHB' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18896 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 18896 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18896 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18896 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18896 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 18896 _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' . . . 18896 1 2 '2D 1H-13C HSQC' . . . 18896 1 4 '2D 1H-1H TOCSY' . . . 18896 1 5 '2D 1H-1H COSY' . . . 18896 1 7 '3D 1H-15N TOCSY' . . . 18896 1 8 '3D HNCACB' . . . 18896 1 9 '3D HN(COCA)CB' . . . 18896 1 10 '3D HNCO' . . . 18896 1 11 '3D HCACO' . . . 18896 1 13 '3D HCCH-TOCSY' . . . 18896 1 14 '3D HNHB' . . . 18896 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 17 17 ASP C C 13 176.008 0.000 . 1 . . . A 17 ASP C . 18896 1 2 . 1 1 17 17 ASP CA C 13 55.019 0.000 . 1 . . . A 17 ASP CA . 18896 1 3 . 1 1 17 17 ASP CB C 13 41.143 0.000 . 1 . . . A 17 ASP CB . 18896 1 4 . 1 1 18 18 CYS H H 1 7.975 0.017 . 1 . . . A 18 CYS H . 18896 1 5 . 1 1 18 18 CYS HA H 1 4.359 0.016 . 1 . . . A 18 CYS HA . 18896 1 6 . 1 1 18 18 CYS HB2 H 1 2.521 0.024 . 2 . . . A 18 CYS HB2 . 18896 1 7 . 1 1 18 18 CYS HB3 H 1 1.925 0.024 . 2 . . . A 18 CYS HB3 . 18896 1 8 . 1 1 18 18 CYS C C 13 175.215 0.000 . 1 . . . A 18 CYS C . 18896 1 9 . 1 1 18 18 CYS CA C 13 55.038 0.081 . 1 . . . A 18 CYS CA . 18896 1 10 . 1 1 18 18 CYS CB C 13 37.007 0.116 . 1 . . . A 18 CYS CB . 18896 1 11 . 1 1 18 18 CYS N N 15 117.118 0.089 . 1 . . . A 18 CYS N . 18896 1 12 . 1 1 19 19 GLN H H 1 7.917 0.005 . 1 . . . A 19 GLN H . 18896 1 13 . 1 1 19 19 GLN HA H 1 4.357 0.008 . 1 . . . A 19 GLN HA . 18896 1 14 . 1 1 19 19 GLN HB2 H 1 1.986 0.004 . 1 . . . A 19 GLN HB2 . 18896 1 15 . 1 1 19 19 GLN HG2 H 1 2.259 0.004 . 2 . . . A 19 GLN HG2 . 18896 1 16 . 1 1 19 19 GLN HG3 H 1 2.154 0.002 . 2 . . . A 19 GLN HG3 . 18896 1 17 . 1 1 19 19 GLN HE21 H 1 7.633 0.006 . 1 . . . A 19 GLN HE21 . 18896 1 18 . 1 1 19 19 GLN HE22 H 1 6.913 0.010 . 1 . . . A 19 GLN HE22 . 18896 1 19 . 1 1 19 19 GLN C C 13 174.698 0.007 . 1 . . . A 19 GLN C . 18896 1 20 . 1 1 19 19 GLN CA C 13 55.433 0.135 . 1 . . . A 19 GLN CA . 18896 1 21 . 1 1 19 19 GLN CB C 13 28.492 0.137 . 1 . . . A 19 GLN CB . 18896 1 22 . 1 1 19 19 GLN CG C 13 34.168 0.034 . 1 . . . A 19 GLN CG . 18896 1 23 . 1 1 19 19 GLN CD C 13 180.609 0.046 . 1 . . . A 19 GLN CD . 18896 1 24 . 1 1 19 19 GLN N N 15 121.248 0.078 . 1 . . . A 19 GLN N . 18896 1 25 . 1 1 19 19 GLN NE2 N 15 113.550 0.199 . 1 . . . A 19 GLN NE2 . 18896 1 26 . 1 1 20 20 LEU H H 1 7.357 0.008 . 1 . . . A 20 LEU H . 18896 1 27 . 1 1 20 20 LEU HA H 1 4.285 0.020 . 1 . . . A 20 LEU HA . 18896 1 28 . 1 1 20 20 LEU HB2 H 1 1.427 0.017 . 2 . . . A 20 LEU HB2 . 18896 1 29 . 1 1 20 20 LEU HB3 H 1 1.520 0.015 . 2 . . . A 20 LEU HB3 . 18896 1 30 . 1 1 20 20 LEU HG H 1 1.453 0.011 . 1 . . . A 20 LEU HG . 18896 1 31 . 1 1 20 20 LEU HD11 H 1 0.842 0.021 . 2 . . . A 20 LEU HD11 . 18896 1 32 . 1 1 20 20 LEU HD12 H 1 0.842 0.021 . 2 . . . A 20 LEU HD12 . 18896 1 33 . 1 1 20 20 LEU HD13 H 1 0.842 0.021 . 2 . . . A 20 LEU HD13 . 18896 1 34 . 1 1 20 20 LEU HD21 H 1 0.898 0.014 . 2 . . . A 20 LEU HD21 . 18896 1 35 . 1 1 20 20 LEU HD22 H 1 0.898 0.014 . 2 . . . A 20 LEU HD22 . 18896 1 36 . 1 1 20 20 LEU HD23 H 1 0.898 0.014 . 2 . . . A 20 LEU HD23 . 18896 1 37 . 1 1 20 20 LEU C C 13 175.951 0.042 . 1 . . . A 20 LEU C . 18896 1 38 . 1 1 20 20 LEU CA C 13 55.134 0.046 . 1 . . . A 20 LEU CA . 18896 1 39 . 1 1 20 20 LEU CB C 13 43.694 0.061 . 1 . . . A 20 LEU CB . 18896 1 40 . 1 1 20 20 LEU CG C 13 24.817 0.000 . 1 . . . A 20 LEU CG . 18896 1 41 . 1 1 20 20 LEU CD1 C 13 24.086 0.000 . 2 . . . A 20 LEU CD1 . 18896 1 42 . 1 1 20 20 LEU CD2 C 13 25.306 0.050 . 2 . . . A 20 LEU CD2 . 18896 1 43 . 1 1 20 20 LEU N N 15 125.048 0.037 . 1 . . . A 20 LEU N . 18896 1 44 . 1 1 21 21 PHE H H 1 8.395 0.009 . 1 . . . A 21 PHE H . 18896 1 45 . 1 1 21 21 PHE HA H 1 4.610 0.015 . 1 . . . A 21 PHE HA . 18896 1 46 . 1 1 21 21 PHE HB2 H 1 3.039 0.009 . 1 . . . A 21 PHE HB2 . 18896 1 47 . 1 1 21 21 PHE HD1 H 1 7.225 0.009 . 3 . . . A 21 PHE HD1 . 18896 1 48 . 1 1 21 21 PHE HD2 H 1 7.225 0.009 . 3 . . . A 21 PHE HD2 . 18896 1 49 . 1 1 21 21 PHE HE1 H 1 7.319 0.014 . 3 . . . A 21 PHE HE1 . 18896 1 50 . 1 1 21 21 PHE HE2 H 1 7.319 0.014 . 3 . . . A 21 PHE HE2 . 18896 1 51 . 1 1 21 21 PHE HZ H 1 7.272 0.020 . 1 . . . A 21 PHE HZ . 18896 1 52 . 1 1 21 21 PHE C C 13 175.273 0.048 . 1 . . . A 21 PHE C . 18896 1 53 . 1 1 21 21 PHE CA C 13 57.502 0.085 . 1 . . . A 21 PHE CA . 18896 1 54 . 1 1 21 21 PHE CB C 13 38.995 0.078 . 1 . . . A 21 PHE CB . 18896 1 55 . 1 1 21 21 PHE CD1 C 13 133.804 0.000 . 3 . . . A 21 PHE CD1 . 18896 1 56 . 1 1 21 21 PHE CD2 C 13 133.804 0.000 . 3 . . . A 21 PHE CD2 . 18896 1 57 . 1 1 21 21 PHE CE1 C 13 131.630 0.000 . 3 . . . A 21 PHE CE1 . 18896 1 58 . 1 1 21 21 PHE CE2 C 13 131.630 0.000 . 3 . . . A 21 PHE CE2 . 18896 1 59 . 1 1 21 21 PHE CZ C 13 129.751 0.000 . 1 . . . A 21 PHE CZ . 18896 1 60 . 1 1 21 21 PHE N N 15 122.619 0.025 . 1 . . . A 21 PHE N . 18896 1 61 . 1 1 22 22 CYS H H 1 8.287 0.006 . 1 . . . A 22 CYS H . 18896 1 62 . 1 1 22 22 CYS HA H 1 5.109 0.005 . 1 . . . A 22 CYS HA . 18896 1 63 . 1 1 22 22 CYS HB2 H 1 2.697 0.012 . 2 . . . A 22 CYS HB2 . 18896 1 64 . 1 1 22 22 CYS HB3 H 1 3.071 0.019 . 2 . . . A 22 CYS HB3 . 18896 1 65 . 1 1 22 22 CYS CA C 13 51.077 0.039 . 1 . . . A 22 CYS CA . 18896 1 66 . 1 1 22 22 CYS CB C 13 37.940 0.121 . 1 . . . A 22 CYS CB . 18896 1 67 . 1 1 22 22 CYS N N 15 124.909 0.091 . 1 . . . A 22 CYS N . 18896 1 68 . 1 1 23 23 PRO HA H 1 4.429 0.026 . 1 . . . A 23 PRO HA . 18896 1 69 . 1 1 23 23 PRO HB2 H 1 1.822 0.004 . 2 . . . A 23 PRO HB2 . 18896 1 70 . 1 1 23 23 PRO HB3 H 1 2.369 0.009 . 2 . . . A 23 PRO HB3 . 18896 1 71 . 1 1 23 23 PRO HG2 H 1 1.943 0.076 . 2 . . . A 23 PRO HG2 . 18896 1 72 . 1 1 23 23 PRO HG3 H 1 2.050 0.030 . 2 . . . A 23 PRO HG3 . 18896 1 73 . 1 1 23 23 PRO HD2 H 1 3.635 0.006 . 2 . . . A 23 PRO HD2 . 18896 1 74 . 1 1 23 23 PRO HD3 H 1 3.803 0.011 . 2 . . . A 23 PRO HD3 . 18896 1 75 . 1 1 23 23 PRO C C 13 176.763 0.022 . 1 . . . A 23 PRO C . 18896 1 76 . 1 1 23 23 PRO CA C 13 62.839 0.000 . 1 . . . A 23 PRO CA . 18896 1 77 . 1 1 23 23 PRO CB C 13 32.497 0.257 . 1 . . . A 23 PRO CB . 18896 1 78 . 1 1 23 23 PRO CG C 13 27.471 0.097 . 1 . . . A 23 PRO CG . 18896 1 79 . 1 1 23 23 PRO CD C 13 50.744 0.031 . 1 . . . A 23 PRO CD . 18896 1 80 . 1 1 24 24 MET H H 1 8.716 0.003 . 1 . . . A 24 MET H . 18896 1 81 . 1 1 24 24 MET HA H 1 4.485 0.002 . 1 . . . A 24 MET HA . 18896 1 82 . 1 1 24 24 MET HB2 H 1 1.964 0.002 . 2 . . . A 24 MET HB2 . 18896 1 83 . 1 1 24 24 MET HB3 H 1 2.169 0.002 . 2 . . . A 24 MET HB3 . 18896 1 84 . 1 1 24 24 MET HG2 H 1 2.639 0.003 . 2 . . . A 24 MET HG2 . 18896 1 85 . 1 1 24 24 MET HG3 H 1 2.563 0.019 . 2 . . . A 24 MET HG3 . 18896 1 86 . 1 1 24 24 MET C C 13 175.364 0.000 . 1 . . . A 24 MET C . 18896 1 87 . 1 1 24 24 MET CA C 13 55.120 0.139 . 1 . . . A 24 MET CA . 18896 1 88 . 1 1 24 24 MET CB C 13 30.795 0.013 . 1 . . . A 24 MET CB . 18896 1 89 . 1 1 24 24 MET N N 15 124.165 0.041 . 1 . . . A 24 MET N . 18896 1 90 . 1 1 25 25 ILE H H 1 7.302 0.005 . 1 . . . A 25 ILE H . 18896 1 91 . 1 1 25 25 ILE HA H 1 4.277 0.002 . 1 . . . A 25 ILE HA . 18896 1 92 . 1 1 25 25 ILE HB H 1 1.720 0.010 . 1 . . . A 25 ILE HB . 18896 1 93 . 1 1 25 25 ILE C C 13 174.593 0.011 . 1 . . . A 25 ILE C . 18896 1 94 . 1 1 25 25 ILE CA C 13 59.969 0.020 . 1 . . . A 25 ILE CA . 18896 1 95 . 1 1 25 25 ILE CB C 13 41.183 0.085 . 1 . . . A 25 ILE CB . 18896 1 96 . 1 1 25 25 ILE N N 15 123.679 0.101 . 1 . . . A 25 ILE N . 18896 1 97 . 1 1 26 26 TYR H H 1 8.954 0.011 . 1 . . . A 26 TYR H . 18896 1 98 . 1 1 26 26 TYR HA H 1 4.882 0.004 . 1 . . . A 26 TYR HA . 18896 1 99 . 1 1 26 26 TYR HB2 H 1 3.089 0.005 . 2 . . . A 26 TYR HB2 . 18896 1 100 . 1 1 26 26 TYR HB3 H 1 2.912 0.006 . 2 . . . A 26 TYR HB3 . 18896 1 101 . 1 1 26 26 TYR HD1 H 1 7.222 0.005 . 3 . . . A 26 TYR HD1 . 18896 1 102 . 1 1 26 26 TYR HD2 H 1 7.222 0.005 . 3 . . . A 26 TYR HD2 . 18896 1 103 . 1 1 26 26 TYR HE1 H 1 6.794 0.006 . 3 . . . A 26 TYR HE1 . 18896 1 104 . 1 1 26 26 TYR HE2 H 1 6.794 0.006 . 3 . . . A 26 TYR HE2 . 18896 1 105 . 1 1 26 26 TYR C C 13 173.845 0.000 . 1 . . . A 26 TYR C . 18896 1 106 . 1 1 26 26 TYR CA C 13 58.110 0.089 . 1 . . . A 26 TYR CA . 18896 1 107 . 1 1 26 26 TYR CB C 13 38.114 0.115 . 1 . . . A 26 TYR CB . 18896 1 108 . 1 1 26 26 TYR CD1 C 13 131.837 0.000 . 3 . . . A 26 TYR CD1 . 18896 1 109 . 1 1 26 26 TYR CD2 C 13 131.837 0.000 . 3 . . . A 26 TYR CD2 . 18896 1 110 . 1 1 26 26 TYR CE1 C 13 118.133 0.000 . 3 . . . A 26 TYR CE1 . 18896 1 111 . 1 1 26 26 TYR CE2 C 13 118.133 0.000 . 3 . . . A 26 TYR CE2 . 18896 1 112 . 1 1 26 26 TYR N N 15 130.535 0.045 . 1 . . . A 26 TYR N . 18896 1 113 . 1 1 27 27 ALA H H 1 8.831 0.004 . 1 . . . A 27 ALA H . 18896 1 114 . 1 1 27 27 ALA HA H 1 4.502 0.002 . 1 . . . A 27 ALA HA . 18896 1 115 . 1 1 27 27 ALA CA C 13 50.386 0.119 . 1 . . . A 27 ALA CA . 18896 1 116 . 1 1 27 27 ALA CB C 13 19.291 0.000 . 1 . . . A 27 ALA CB . 18896 1 117 . 1 1 27 27 ALA N N 15 134.254 0.045 . 1 . . . A 27 ALA N . 18896 1 118 . 1 1 28 28 PRO C C 13 177.188 0.000 . 1 . . . A 28 PRO C . 18896 1 119 . 1 1 28 28 PRO CA C 13 62.637 0.119 . 1 . . . A 28 PRO CA . 18896 1 120 . 1 1 28 28 PRO CB C 13 33.066 0.241 . 1 . . . A 28 PRO CB . 18896 1 121 . 1 1 29 29 ILE H H 1 8.232 0.007 . 1 . . . A 29 ILE H . 18896 1 122 . 1 1 29 29 ILE HA H 1 4.657 0.004 . 1 . . . A 29 ILE HA . 18896 1 123 . 1 1 29 29 ILE HB H 1 1.840 0.009 . 1 . . . A 29 ILE HB . 18896 1 124 . 1 1 29 29 ILE HG21 H 1 0.923 0.004 . 1 . . . A 29 ILE HG21 . 18896 1 125 . 1 1 29 29 ILE HG22 H 1 0.923 0.004 . 1 . . . A 29 ILE HG22 . 18896 1 126 . 1 1 29 29 ILE HG23 H 1 0.923 0.004 . 1 . . . A 29 ILE HG23 . 18896 1 127 . 1 1 29 29 ILE C C 13 173.065 0.092 . 1 . . . A 29 ILE C . 18896 1 128 . 1 1 29 29 ILE CA C 13 59.528 0.079 . 1 . . . A 29 ILE CA . 18896 1 129 . 1 1 29 29 ILE CB C 13 42.411 0.051 . 1 . . . A 29 ILE CB . 18896 1 130 . 1 1 29 29 ILE N N 15 115.079 0.113 . 1 . . . A 29 ILE N . 18896 1 131 . 1 1 30 30 CYS H H 1 8.856 0.003 . 1 . . . A 30 CYS H . 18896 1 132 . 1 1 30 30 CYS HA H 1 5.278 0.003 . 1 . . . A 30 CYS HA . 18896 1 133 . 1 1 30 30 CYS HB3 H 1 2.772 0.005 . 1 . . . A 30 CYS HB3 . 18896 1 134 . 1 1 30 30 CYS C C 13 173.485 0.054 . 1 . . . A 30 CYS C . 18896 1 135 . 1 1 30 30 CYS CA C 13 55.083 0.030 . 1 . . . A 30 CYS CA . 18896 1 136 . 1 1 30 30 CYS CB C 13 41.360 0.056 . 1 . . . A 30 CYS CB . 18896 1 137 . 1 1 30 30 CYS N N 15 124.230 0.066 . 1 . . . A 30 CYS N . 18896 1 138 . 1 1 31 31 ALA H H 1 9.396 0.004 . 1 . . . A 31 ALA H . 18896 1 139 . 1 1 31 31 ALA HA H 1 5.529 0.003 . 1 . . . A 31 ALA HA . 18896 1 140 . 1 1 31 31 ALA HB1 H 1 1.454 0.003 . 1 . . . A 31 ALA HB1 . 18896 1 141 . 1 1 31 31 ALA HB2 H 1 1.454 0.003 . 1 . . . A 31 ALA HB2 . 18896 1 142 . 1 1 31 31 ALA HB3 H 1 1.454 0.003 . 1 . . . A 31 ALA HB3 . 18896 1 143 . 1 1 31 31 ALA C C 13 174.444 0.029 . 1 . . . A 31 ALA C . 18896 1 144 . 1 1 31 31 ALA CA C 13 50.708 0.087 . 1 . . . A 31 ALA CA . 18896 1 145 . 1 1 31 31 ALA CB C 13 25.127 0.029 . 1 . . . A 31 ALA CB . 18896 1 146 . 1 1 31 31 ALA N N 15 134.726 0.065 . 1 . . . A 31 ALA N . 18896 1 147 . 1 1 32 32 THR H H 1 9.290 0.005 . 1 . . . A 32 THR H . 18896 1 148 . 1 1 32 32 THR HA H 1 5.803 0.002 . 1 . . . A 32 THR HA . 18896 1 149 . 1 1 32 32 THR HB H 1 4.070 0.003 . 1 . . . A 32 THR HB . 18896 1 150 . 1 1 32 32 THR HG21 H 1 1.163 0.012 . 1 . . . A 32 THR HG21 . 18896 1 151 . 1 1 32 32 THR HG22 H 1 1.163 0.012 . 1 . . . A 32 THR HG22 . 18896 1 152 . 1 1 32 32 THR HG23 H 1 1.163 0.012 . 1 . . . A 32 THR HG23 . 18896 1 153 . 1 1 32 32 THR C C 13 172.368 0.012 . 1 . . . A 32 THR C . 18896 1 154 . 1 1 32 32 THR CA C 13 58.950 0.053 . 1 . . . A 32 THR CA . 18896 1 155 . 1 1 32 32 THR CB C 13 71.845 0.156 . 1 . . . A 32 THR CB . 18896 1 156 . 1 1 32 32 THR CG2 C 13 19.416 0.000 . 1 . . . A 32 THR CG2 . 18896 1 157 . 1 1 32 32 THR N N 15 113.454 0.056 . 1 . . . A 32 THR N . 18896 1 158 . 1 1 33 33 ASP H H 1 8.102 0.007 . 1 . . . A 33 ASP H . 18896 1 159 . 1 1 33 33 ASP HA H 1 4.666 0.010 . 1 . . . A 33 ASP HA . 18896 1 160 . 1 1 33 33 ASP HB2 H 1 2.670 0.004 . 1 . . . A 33 ASP HB2 . 18896 1 161 . 1 1 33 33 ASP C C 13 176.958 0.070 . 1 . . . A 33 ASP C . 18896 1 162 . 1 1 33 33 ASP CA C 13 53.170 0.059 . 1 . . . A 33 ASP CA . 18896 1 163 . 1 1 33 33 ASP CB C 13 39.623 0.066 . 1 . . . A 33 ASP CB . 18896 1 164 . 1 1 33 33 ASP N N 15 130.509 0.061 . 1 . . . A 33 ASP N . 18896 1 165 . 1 1 34 34 GLY H H 1 8.888 0.003 . 1 . . . A 34 GLY H . 18896 1 166 . 1 1 34 34 GLY HA2 H 1 4.486 0.003 . 2 . . . A 34 GLY HA2 . 18896 1 167 . 1 1 34 34 GLY HA3 H 1 3.532 0.006 . 2 . . . A 34 GLY HA3 . 18896 1 168 . 1 1 34 34 GLY C C 13 173.766 0.021 . 1 . . . A 34 GLY C . 18896 1 169 . 1 1 34 34 GLY CA C 13 45.052 0.070 . 1 . . . A 34 GLY CA . 18896 1 170 . 1 1 34 34 GLY N N 15 112.582 0.083 . 1 . . . A 34 GLY N . 18896 1 171 . 1 1 35 35 VAL H H 1 8.489 0.005 . 1 . . . A 35 VAL H . 18896 1 172 . 1 1 35 35 VAL HA H 1 4.081 0.006 . 1 . . . A 35 VAL HA . 18896 1 173 . 1 1 35 35 VAL HB H 1 2.154 0.006 . 1 . . . A 35 VAL HB . 18896 1 174 . 1 1 35 35 VAL HG11 H 1 0.933 0.007 . 2 . . . A 35 VAL HG11 . 18896 1 175 . 1 1 35 35 VAL HG12 H 1 0.933 0.007 . 2 . . . A 35 VAL HG12 . 18896 1 176 . 1 1 35 35 VAL HG13 H 1 0.933 0.007 . 2 . . . A 35 VAL HG13 . 18896 1 177 . 1 1 35 35 VAL HG21 H 1 0.814 0.009 . 2 . . . A 35 VAL HG21 . 18896 1 178 . 1 1 35 35 VAL HG22 H 1 0.814 0.009 . 2 . . . A 35 VAL HG22 . 18896 1 179 . 1 1 35 35 VAL HG23 H 1 0.814 0.009 . 2 . . . A 35 VAL HG23 . 18896 1 180 . 1 1 35 35 VAL C C 13 176.290 0.063 . 1 . . . A 35 VAL C . 18896 1 181 . 1 1 35 35 VAL CA C 13 64.495 0.091 . 1 . . . A 35 VAL CA . 18896 1 182 . 1 1 35 35 VAL CB C 13 34.549 0.062 . 1 . . . A 35 VAL CB . 18896 1 183 . 1 1 35 35 VAL CG1 C 13 21.281 0.025 . 2 . . . A 35 VAL CG1 . 18896 1 184 . 1 1 35 35 VAL CG2 C 13 21.137 0.000 . 2 . . . A 35 VAL CG2 . 18896 1 185 . 1 1 35 35 VAL N N 15 123.201 0.046 . 1 . . . A 35 VAL N . 18896 1 186 . 1 1 36 36 SER H H 1 9.621 0.012 . 1 . . . A 36 SER H . 18896 1 187 . 1 1 36 36 SER HA H 1 4.832 0.005 . 1 . . . A 36 SER HA . 18896 1 188 . 1 1 36 36 SER C C 13 173.673 0.030 . 1 . . . A 36 SER C . 18896 1 189 . 1 1 36 36 SER CA C 13 57.666 0.071 . 1 . . . A 36 SER CA . 18896 1 190 . 1 1 36 36 SER CB C 13 65.175 0.065 . 1 . . . A 36 SER CB . 18896 1 191 . 1 1 36 36 SER N N 15 119.781 0.035 . 1 . . . A 36 SER N . 18896 1 192 . 1 1 37 37 GLN H H 1 8.768 0.003 . 1 . . . A 37 GLN H . 18896 1 193 . 1 1 37 37 GLN HA H 1 5.616 0.003 . 1 . . . A 37 GLN HA . 18896 1 194 . 1 1 37 37 GLN HB2 H 1 1.984 0.009 . 2 . . . A 37 GLN HB2 . 18896 1 195 . 1 1 37 37 GLN HB3 H 1 2.269 0.016 . 2 . . . A 37 GLN HB3 . 18896 1 196 . 1 1 37 37 GLN HG2 H 1 2.435 0.009 . 2 . . . A 37 GLN HG2 . 18896 1 197 . 1 1 37 37 GLN HG3 H 1 2.249 0.015 . 2 . . . A 37 GLN HG3 . 18896 1 198 . 1 1 37 37 GLN HE21 H 1 6.740 0.011 . 1 . . . A 37 GLN HE21 . 18896 1 199 . 1 1 37 37 GLN HE22 H 1 7.410 0.010 . 1 . . . A 37 GLN HE22 . 18896 1 200 . 1 1 37 37 GLN C C 13 175.481 0.176 . 1 . . . A 37 GLN C . 18896 1 201 . 1 1 37 37 GLN CA C 13 54.866 0.043 . 1 . . . A 37 GLN CA . 18896 1 202 . 1 1 37 37 GLN CB C 13 31.027 0.179 . 1 . . . A 37 GLN CB . 18896 1 203 . 1 1 37 37 GLN CG C 13 34.318 0.086 . 1 . . . A 37 GLN CG . 18896 1 204 . 1 1 37 37 GLN N N 15 123.327 0.083 . 1 . . . A 37 GLN N . 18896 1 205 . 1 1 37 37 GLN NE2 N 15 111.022 0.133 . 1 . . . A 37 GLN NE2 . 18896 1 206 . 1 1 38 38 ARG H H 1 9.277 0.004 . 1 . . . A 38 ARG H . 18896 1 207 . 1 1 38 38 ARG HA H 1 4.472 0.005 . 1 . . . A 38 ARG HA . 18896 1 208 . 1 1 38 38 ARG HB2 H 1 1.399 0.013 . 2 . . . A 38 ARG HB2 . 18896 1 209 . 1 1 38 38 ARG HB3 H 1 1.287 0.008 . 2 . . . A 38 ARG HB3 . 18896 1 210 . 1 1 38 38 ARG HG2 H 1 1.068 0.005 . 2 . . . A 38 ARG HG2 . 18896 1 211 . 1 1 38 38 ARG HG3 H 1 0.711 0.004 . 2 . . . A 38 ARG HG3 . 18896 1 212 . 1 1 38 38 ARG HD2 H 1 2.472 0.006 . 1 . . . A 38 ARG HD2 . 18896 1 213 . 1 1 38 38 ARG C C 13 174.120 0.055 . 1 . . . A 38 ARG C . 18896 1 214 . 1 1 38 38 ARG CA C 13 55.343 0.128 . 1 . . . A 38 ARG CA . 18896 1 215 . 1 1 38 38 ARG CB C 13 34.970 0.147 . 1 . . . A 38 ARG CB . 18896 1 216 . 1 1 38 38 ARG N N 15 124.252 0.091 . 1 . . . A 38 ARG N . 18896 1 217 . 1 1 39 39 THR H H 1 8.629 0.008 . 1 . . . A 39 THR H . 18896 1 218 . 1 1 39 39 THR HA H 1 5.049 0.005 . 1 . . . A 39 THR HA . 18896 1 219 . 1 1 39 39 THR HB H 1 3.971 0.004 . 1 . . . A 39 THR HB . 18896 1 220 . 1 1 39 39 THR HG21 H 1 1.186 0.010 . 1 . . . A 39 THR HG21 . 18896 1 221 . 1 1 39 39 THR HG22 H 1 1.186 0.010 . 1 . . . A 39 THR HG22 . 18896 1 222 . 1 1 39 39 THR HG23 H 1 1.186 0.010 . 1 . . . A 39 THR HG23 . 18896 1 223 . 1 1 39 39 THR C C 13 175.440 0.043 . 1 . . . A 39 THR C . 18896 1 224 . 1 1 39 39 THR CA C 13 62.660 0.037 . 1 . . . A 39 THR CA . 18896 1 225 . 1 1 39 39 THR CB C 13 69.547 0.119 . 1 . . . A 39 THR CB . 18896 1 226 . 1 1 39 39 THR CG2 C 13 24.116 0.000 . 1 . . . A 39 THR CG2 . 18896 1 227 . 1 1 39 39 THR N N 15 124.951 0.084 . 1 . . . A 39 THR N . 18896 1 228 . 1 1 40 40 PHE H H 1 9.398 0.009 . 1 . . . A 40 PHE H . 18896 1 229 . 1 1 40 40 PHE HA H 1 4.611 0.004 . 1 . . . A 40 PHE HA . 18896 1 230 . 1 1 40 40 PHE HB2 H 1 2.617 0.005 . 2 . . . A 40 PHE HB2 . 18896 1 231 . 1 1 40 40 PHE HB3 H 1 2.974 0.005 . 2 . . . A 40 PHE HB3 . 18896 1 232 . 1 1 40 40 PHE C C 13 176.032 0.078 . 1 . . . A 40 PHE C . 18896 1 233 . 1 1 40 40 PHE CA C 13 57.522 0.018 . 1 . . . A 40 PHE CA . 18896 1 234 . 1 1 40 40 PHE CB C 13 42.105 0.029 . 1 . . . A 40 PHE CB . 18896 1 235 . 1 1 40 40 PHE N N 15 129.055 0.077 . 1 . . . A 40 PHE N . 18896 1 236 . 1 1 41 41 SER H H 1 9.660 0.009 . 1 . . . A 41 SER H . 18896 1 237 . 1 1 41 41 SER HA H 1 4.072 0.004 . 1 . . . A 41 SER HA . 18896 1 238 . 1 1 41 41 SER HB2 H 1 3.996 0.005 . 1 . . . A 41 SER HB2 . 18896 1 239 . 1 1 41 41 SER C C 13 171.980 0.037 . 1 . . . A 41 SER C . 18896 1 240 . 1 1 41 41 SER CA C 13 62.144 0.180 . 1 . . . A 41 SER CA . 18896 1 241 . 1 1 41 41 SER CB C 13 63.614 0.068 . 1 . . . A 41 SER CB . 18896 1 242 . 1 1 41 41 SER N N 15 119.331 0.037 . 1 . . . A 41 SER N . 18896 1 243 . 1 1 42 42 ASN H H 1 7.516 0.007 . 1 . . . A 42 ASN H . 18896 1 244 . 1 1 42 42 ASN HA H 1 5.146 0.002 . 1 . . . A 42 ASN HA . 18896 1 245 . 1 1 42 42 ASN HB2 H 1 3.317 0.009 . 2 . . . A 42 ASN HB2 . 18896 1 246 . 1 1 42 42 ASN HB3 H 1 2.922 0.011 . 2 . . . A 42 ASN HB3 . 18896 1 247 . 1 1 42 42 ASN HD21 H 1 7.825 0.005 . 1 . . . A 42 ASN HD21 . 18896 1 248 . 1 1 42 42 ASN HD22 H 1 7.109 0.007 . 1 . . . A 42 ASN HD22 . 18896 1 249 . 1 1 42 42 ASN C C 13 174.058 0.000 . 1 . . . A 42 ASN C . 18896 1 250 . 1 1 42 42 ASN CA C 13 52.485 0.001 . 1 . . . A 42 ASN CA . 18896 1 251 . 1 1 42 42 ASN CB C 13 38.110 0.167 . 1 . . . A 42 ASN CB . 18896 1 252 . 1 1 42 42 ASN N N 15 109.995 0.083 . 1 . . . A 42 ASN N . 18896 1 253 . 1 1 42 42 ASN ND2 N 15 118.259 0.096 . 1 . . . A 42 ASN ND2 . 18896 1 254 . 1 1 43 43 PRO C C 13 178.060 0.000 . 1 . . . A 43 PRO C . 18896 1 255 . 1 1 43 43 PRO CA C 13 65.816 0.000 . 1 . . . A 43 PRO CA . 18896 1 256 . 1 1 44 44 CYS H H 1 8.246 0.008 . 1 . . . A 44 CYS H . 18896 1 257 . 1 1 44 44 CYS HA H 1 4.225 0.000 . 1 . . . A 44 CYS HA . 18896 1 258 . 1 1 44 44 CYS HB3 H 1 2.618 0.000 . 1 . . . A 44 CYS HB3 . 18896 1 259 . 1 1 44 44 CYS C C 13 175.421 0.000 . 1 . . . A 44 CYS C . 18896 1 260 . 1 1 44 44 CYS CB C 13 36.330 0.038 . 1 . . . A 44 CYS CB . 18896 1 261 . 1 1 44 44 CYS N N 15 121.974 0.093 . 1 . . . A 44 CYS N . 18896 1 262 . 1 1 45 45 ASP H H 1 8.256 0.008 . 1 . . . A 45 ASP H . 18896 1 263 . 1 1 45 45 ASP HA H 1 4.421 0.000 . 1 . . . A 45 ASP HA . 18896 1 264 . 1 1 45 45 ASP HB2 H 1 2.546 0.000 . 1 . . . A 45 ASP HB2 . 18896 1 265 . 1 1 45 45 ASP C C 13 179.318 0.017 . 1 . . . A 45 ASP C . 18896 1 266 . 1 1 45 45 ASP CA C 13 57.628 0.000 . 1 . . . A 45 ASP CA . 18896 1 267 . 1 1 45 45 ASP CB C 13 41.360 0.000 . 1 . . . A 45 ASP CB . 18896 1 268 . 1 1 45 45 ASP N N 15 122.716 0.049 . 1 . . . A 45 ASP N . 18896 1 269 . 1 1 46 46 LEU H H 1 6.880 0.008 . 1 . . . A 46 LEU H . 18896 1 270 . 1 1 46 46 LEU HA H 1 3.373 0.007 . 1 . . . A 46 LEU HA . 18896 1 271 . 1 1 46 46 LEU HB2 H 1 0.526 0.008 . 2 . . . A 46 LEU HB2 . 18896 1 272 . 1 1 46 46 LEU HB3 H 1 1.756 0.010 . 2 . . . A 46 LEU HB3 . 18896 1 273 . 1 1 46 46 LEU HG H 1 1.221 0.007 . 1 . . . A 46 LEU HG . 18896 1 274 . 1 1 46 46 LEU HD11 H 1 0.004 0.007 . 2 . . . A 46 LEU HD11 . 18896 1 275 . 1 1 46 46 LEU HD12 H 1 0.004 0.007 . 2 . . . A 46 LEU HD12 . 18896 1 276 . 1 1 46 46 LEU HD13 H 1 0.004 0.007 . 2 . . . A 46 LEU HD13 . 18896 1 277 . 1 1 46 46 LEU HD21 H 1 0.610 0.008 . 2 . . . A 46 LEU HD21 . 18896 1 278 . 1 1 46 46 LEU HD22 H 1 0.610 0.008 . 2 . . . A 46 LEU HD22 . 18896 1 279 . 1 1 46 46 LEU HD23 H 1 0.610 0.008 . 2 . . . A 46 LEU HD23 . 18896 1 280 . 1 1 46 46 LEU C C 13 176.364 0.043 . 1 . . . A 46 LEU C . 18896 1 281 . 1 1 46 46 LEU CA C 13 57.842 0.068 . 1 . . . A 46 LEU CA . 18896 1 282 . 1 1 46 46 LEU CB C 13 41.385 0.105 . 1 . . . A 46 LEU CB . 18896 1 283 . 1 1 46 46 LEU CG C 13 26.861 0.187 . 1 . . . A 46 LEU CG . 18896 1 284 . 1 1 46 46 LEU CD1 C 13 24.048 0.050 . 2 . . . A 46 LEU CD1 . 18896 1 285 . 1 1 46 46 LEU CD2 C 13 26.461 0.013 . 2 . . . A 46 LEU CD2 . 18896 1 286 . 1 1 46 46 LEU N N 15 120.620 0.068 . 1 . . . A 46 LEU N . 18896 1 287 . 1 1 47 47 LYS H H 1 7.548 0.006 . 1 . . . A 47 LYS H . 18896 1 288 . 1 1 47 47 LYS HA H 1 3.930 0.006 . 1 . . . A 47 LYS HA . 18896 1 289 . 1 1 47 47 LYS HB2 H 1 2.035 0.007 . 2 . . . A 47 LYS HB2 . 18896 1 290 . 1 1 47 47 LYS HB3 H 1 1.955 0.007 . 2 . . . A 47 LYS HB3 . 18896 1 291 . 1 1 47 47 LYS HG2 H 1 1.365 0.009 . 1 . . . A 47 LYS HG2 . 18896 1 292 . 1 1 47 47 LYS HD2 H 1 1.651 0.015 . 2 . . . A 47 LYS HD2 . 18896 1 293 . 1 1 47 47 LYS HD3 H 1 1.596 0.002 . 2 . . . A 47 LYS HD3 . 18896 1 294 . 1 1 47 47 LYS HE2 H 1 2.929 0.019 . 1 . . . A 47 LYS HE2 . 18896 1 295 . 1 1 47 47 LYS C C 13 180.308 0.010 . 1 . . . A 47 LYS C . 18896 1 296 . 1 1 47 47 LYS CA C 13 60.274 0.093 . 1 . . . A 47 LYS CA . 18896 1 297 . 1 1 47 47 LYS CB C 13 32.530 0.197 . 1 . . . A 47 LYS CB . 18896 1 298 . 1 1 47 47 LYS N N 15 121.416 0.050 . 1 . . . A 47 LYS N . 18896 1 299 . 1 1 48 48 VAL H H 1 8.573 0.005 . 1 . . . A 48 VAL H . 18896 1 300 . 1 1 48 48 VAL HA H 1 3.539 0.005 . 1 . . . A 48 VAL HA . 18896 1 301 . 1 1 48 48 VAL HB H 1 2.263 0.009 . 1 . . . A 48 VAL HB . 18896 1 302 . 1 1 48 48 VAL HG11 H 1 1.155 0.013 . 2 . . . A 48 VAL HG11 . 18896 1 303 . 1 1 48 48 VAL HG12 H 1 1.155 0.013 . 2 . . . A 48 VAL HG12 . 18896 1 304 . 1 1 48 48 VAL HG13 H 1 1.155 0.013 . 2 . . . A 48 VAL HG13 . 18896 1 305 . 1 1 48 48 VAL HG21 H 1 1.226 0.014 . 2 . . . A 48 VAL HG21 . 18896 1 306 . 1 1 48 48 VAL HG22 H 1 1.226 0.014 . 2 . . . A 48 VAL HG22 . 18896 1 307 . 1 1 48 48 VAL HG23 H 1 1.226 0.014 . 2 . . . A 48 VAL HG23 . 18896 1 308 . 1 1 48 48 VAL C C 13 177.706 0.039 . 1 . . . A 48 VAL C . 18896 1 309 . 1 1 48 48 VAL CA C 13 67.420 0.093 . 1 . . . A 48 VAL CA . 18896 1 310 . 1 1 48 48 VAL CB C 13 32.411 0.105 . 1 . . . A 48 VAL CB . 18896 1 311 . 1 1 48 48 VAL CG1 C 13 22.003 0.111 . 2 . . . A 48 VAL CG1 . 18896 1 312 . 1 1 48 48 VAL CG2 C 13 24.688 0.044 . 2 . . . A 48 VAL CG2 . 18896 1 313 . 1 1 48 48 VAL N N 15 122.266 0.061 . 1 . . . A 48 VAL N . 18896 1 314 . 1 1 49 49 TYR H H 1 8.123 0.007 . 1 . . . A 49 TYR H . 18896 1 315 . 1 1 49 49 TYR HA H 1 4.107 0.008 . 1 . . . A 49 TYR HA . 18896 1 316 . 1 1 49 49 TYR HB2 H 1 3.322 0.008 . 2 . . . A 49 TYR HB2 . 18896 1 317 . 1 1 49 49 TYR HB3 H 1 3.197 0.004 . 2 . . . A 49 TYR HB3 . 18896 1 318 . 1 1 49 49 TYR C C 13 179.292 0.080 . 1 . . . A 49 TYR C . 18896 1 319 . 1 1 49 49 TYR CA C 13 63.179 0.131 . 1 . . . A 49 TYR CA . 18896 1 320 . 1 1 49 49 TYR CB C 13 38.884 0.022 . 1 . . . A 49 TYR CB . 18896 1 321 . 1 1 49 49 TYR N N 15 122.375 0.069 . 1 . . . A 49 TYR N . 18896 1 322 . 1 1 50 50 ASN H H 1 8.638 0.004 . 1 . . . A 50 ASN H . 18896 1 323 . 1 1 50 50 ASN HA H 1 4.465 0.005 . 1 . . . A 50 ASN HA . 18896 1 324 . 1 1 50 50 ASN HB2 H 1 2.835 0.007 . 2 . . . A 50 ASN HB2 . 18896 1 325 . 1 1 50 50 ASN HB3 H 1 2.765 0.006 . 2 . . . A 50 ASN HB3 . 18896 1 326 . 1 1 50 50 ASN HD21 H 1 7.527 0.007 . 1 . . . A 50 ASN HD21 . 18896 1 327 . 1 1 50 50 ASN HD22 H 1 7.388 0.012 . 1 . . . A 50 ASN HD22 . 18896 1 328 . 1 1 50 50 ASN C C 13 177.555 0.007 . 1 . . . A 50 ASN C . 18896 1 329 . 1 1 50 50 ASN CA C 13 55.052 0.085 . 1 . . . A 50 ASN CA . 18896 1 330 . 1 1 50 50 ASN CB C 13 37.479 0.198 . 1 . . . A 50 ASN CB . 18896 1 331 . 1 1 50 50 ASN N N 15 120.078 0.076 . 1 . . . A 50 ASN N . 18896 1 332 . 1 1 50 50 ASN ND2 N 15 108.870 0.134 . 1 . . . A 50 ASN ND2 . 18896 1 333 . 1 1 51 51 CYS H H 1 7.904 0.005 . 1 . . . A 51 CYS H . 18896 1 334 . 1 1 51 51 CYS HA H 1 4.110 0.005 . 1 . . . A 51 CYS HA . 18896 1 335 . 1 1 51 51 CYS HB2 H 1 3.025 0.012 . 2 . . . A 51 CYS HB2 . 18896 1 336 . 1 1 51 51 CYS HB3 H 1 3.145 0.008 . 2 . . . A 51 CYS HB3 . 18896 1 337 . 1 1 51 51 CYS C C 13 176.723 0.000 . 1 . . . A 51 CYS C . 18896 1 338 . 1 1 51 51 CYS CA C 13 60.095 0.074 . 1 . . . A 51 CYS CA . 18896 1 339 . 1 1 51 51 CYS CB C 13 39.186 0.173 . 1 . . . A 51 CYS CB . 18896 1 340 . 1 1 51 51 CYS N N 15 123.009 0.043 . 1 . . . A 51 CYS N . 18896 1 341 . 1 1 52 52 TRP H H 1 7.707 0.004 . 1 . . . A 52 TRP H . 18896 1 342 . 1 1 52 52 TRP HA H 1 4.553 0.009 . 1 . . . A 52 TRP HA . 18896 1 343 . 1 1 52 52 TRP HB2 H 1 3.297 0.006 . 2 . . . A 52 TRP HB2 . 18896 1 344 . 1 1 52 52 TRP HB3 H 1 3.031 0.004 . 2 . . . A 52 TRP HB3 . 18896 1 345 . 1 1 52 52 TRP HD1 H 1 7.390 0.011 . 1 . . . A 52 TRP HD1 . 18896 1 346 . 1 1 52 52 TRP HE1 H 1 10.048 0.005 . 1 . . . A 52 TRP HE1 . 18896 1 347 . 1 1 52 52 TRP HE3 H 1 7.687 0.022 . 1 . . . A 52 TRP HE3 . 18896 1 348 . 1 1 52 52 TRP HZ2 H 1 7.344 0.009 . 1 . . . A 52 TRP HZ2 . 18896 1 349 . 1 1 52 52 TRP HZ3 H 1 7.122 0.018 . 1 . . . A 52 TRP HZ3 . 18896 1 350 . 1 1 52 52 TRP HH2 H 1 7.170 0.013 . 1 . . . A 52 TRP HH2 . 18896 1 351 . 1 1 52 52 TRP C C 13 176.162 0.017 . 1 . . . A 52 TRP C . 18896 1 352 . 1 1 52 52 TRP CA C 13 58.581 0.114 . 1 . . . A 52 TRP CA . 18896 1 353 . 1 1 52 52 TRP CB C 13 31.034 0.143 . 1 . . . A 52 TRP CB . 18896 1 354 . 1 1 52 52 TRP CD1 C 13 128.429 0.000 . 1 . . . A 52 TRP CD1 . 18896 1 355 . 1 1 52 52 TRP CE3 C 13 121.183 0.000 . 1 . . . A 52 TRP CE3 . 18896 1 356 . 1 1 52 52 TRP CZ2 C 13 114.642 0.000 . 1 . . . A 52 TRP CZ2 . 18896 1 357 . 1 1 52 52 TRP CZ3 C 13 121.898 0.000 . 1 . . . A 52 TRP CZ3 . 18896 1 358 . 1 1 52 52 TRP CH2 C 13 124.442 0.000 . 1 . . . A 52 TRP CH2 . 18896 1 359 . 1 1 52 52 TRP N N 15 119.491 0.054 . 1 . . . A 52 TRP N . 18896 1 360 . 1 1 52 52 TRP NE1 N 15 129.365 0.133 . 1 . . . A 52 TRP NE1 . 18896 1 361 . 1 1 53 53 ASN H H 1 7.614 0.008 . 1 . . . A 53 ASN H . 18896 1 362 . 1 1 53 53 ASN HA H 1 5.205 0.006 . 1 . . . A 53 ASN HA . 18896 1 363 . 1 1 53 53 ASN HB2 H 1 2.447 0.010 . 2 . . . A 53 ASN HB2 . 18896 1 364 . 1 1 53 53 ASN HB3 H 1 2.310 0.009 . 2 . . . A 53 ASN HB3 . 18896 1 365 . 1 1 53 53 ASN HD21 H 1 6.531 0.008 . 1 . . . A 53 ASN HD21 . 18896 1 366 . 1 1 53 53 ASN HD22 H 1 6.759 0.009 . 1 . . . A 53 ASN HD22 . 18896 1 367 . 1 1 53 53 ASN C C 13 172.068 0.000 . 1 . . . A 53 ASN C . 18896 1 368 . 1 1 53 53 ASN CA C 13 52.200 0.000 . 1 . . . A 53 ASN CA . 18896 1 369 . 1 1 53 53 ASN CB C 13 40.302 0.000 . 1 . . . A 53 ASN CB . 18896 1 370 . 1 1 53 53 ASN N N 15 118.561 0.078 . 1 . . . A 53 ASN N . 18896 1 371 . 1 1 53 53 ASN ND2 N 15 119.427 0.089 . 1 . . . A 53 ASN ND2 . 18896 1 372 . 1 1 54 54 PRO HA H 1 4.374 0.004 . 1 . . . A 54 PRO HA . 18896 1 373 . 1 1 54 54 PRO HB3 H 1 1.995 0.013 . 1 . . . A 54 PRO HB3 . 18896 1 374 . 1 1 54 54 PRO HG2 H 1 1.998 0.009 . 2 . . . A 54 PRO HG2 . 18896 1 375 . 1 1 54 54 PRO HG3 H 1 1.868 0.009 . 2 . . . A 54 PRO HG3 . 18896 1 376 . 1 1 54 54 PRO HD2 H 1 3.431 0.003 . 2 . . . A 54 PRO HD2 . 18896 1 377 . 1 1 54 54 PRO HD3 H 1 3.599 0.001 . 2 . . . A 54 PRO HD3 . 18896 1 378 . 1 1 54 54 PRO CA C 13 65.105 0.050 . 1 . . . A 54 PRO CA . 18896 1 379 . 1 1 54 54 PRO CB C 13 31.853 0.032 . 1 . . . A 54 PRO CB . 18896 1 380 . 1 1 54 54 PRO CG C 13 27.378 0.153 . 1 . . . A 54 PRO CG . 18896 1 381 . 1 1 54 54 PRO CD C 13 50.355 0.033 . 1 . . . A 54 PRO CD . 18896 1 382 . 1 1 55 55 ASP H H 1 8.604 0.003 . 1 . . . A 55 ASP H . 18896 1 383 . 1 1 55 55 ASP HA H 1 4.589 0.006 . 1 . . . A 55 ASP HA . 18896 1 384 . 1 1 55 55 ASP HB2 H 1 2.748 0.002 . 2 . . . A 55 ASP HB2 . 18896 1 385 . 1 1 55 55 ASP HB3 H 1 2.632 0.005 . 2 . . . A 55 ASP HB3 . 18896 1 386 . 1 1 55 55 ASP C C 13 176.239 0.012 . 1 . . . A 55 ASP C . 18896 1 387 . 1 1 55 55 ASP CA C 13 55.044 0.070 . 1 . . . A 55 ASP CA . 18896 1 388 . 1 1 55 55 ASP CB C 13 41.112 0.111 . 1 . . . A 55 ASP CB . 18896 1 389 . 1 1 55 55 ASP N N 15 117.852 0.037 . 1 . . . A 55 ASP N . 18896 1 390 . 1 1 56 56 ASN H H 1 7.636 0.008 . 1 . . . A 56 ASN H . 18896 1 391 . 1 1 56 56 ASN HA H 1 5.140 0.006 . 1 . . . A 56 ASN HA . 18896 1 392 . 1 1 56 56 ASN HB2 H 1 2.527 0.004 . 2 . . . A 56 ASN HB2 . 18896 1 393 . 1 1 56 56 ASN HB3 H 1 2.817 0.007 . 2 . . . A 56 ASN HB3 . 18896 1 394 . 1 1 56 56 ASN HD21 H 1 7.575 0.018 . 1 . . . A 56 ASN HD21 . 18896 1 395 . 1 1 56 56 ASN HD22 H 1 7.562 0.006 . 1 . . . A 56 ASN HD22 . 18896 1 396 . 1 1 56 56 ASN C C 13 170.126 0.000 . 1 . . . A 56 ASN C . 18896 1 397 . 1 1 56 56 ASN CA C 13 52.363 0.000 . 1 . . . A 56 ASN CA . 18896 1 398 . 1 1 56 56 ASN CB C 13 40.707 0.000 . 1 . . . A 56 ASN CB . 18896 1 399 . 1 1 56 56 ASN N N 15 118.503 0.040 . 1 . . . A 56 ASN N . 18896 1 400 . 1 1 56 56 ASN ND2 N 15 115.286 0.091 . 1 . . . A 56 ASN ND2 . 18896 1 401 . 1 1 57 57 PRO HA H 1 4.845 0.002 . 1 . . . A 57 PRO HA . 18896 1 402 . 1 1 57 57 PRO HB2 H 1 1.821 0.000 . 2 . . . A 57 PRO HB2 . 18896 1 403 . 1 1 57 57 PRO HB3 H 1 2.056 0.004 . 2 . . . A 57 PRO HB3 . 18896 1 404 . 1 1 57 57 PRO CA C 13 63.573 0.085 . 1 . . . A 57 PRO CA . 18896 1 405 . 1 1 57 57 PRO CB C 13 33.009 0.016 . 1 . . . A 57 PRO CB . 18896 1 406 . 1 1 57 57 PRO CG C 13 27.681 0.000 . 1 . . . A 57 PRO CG . 18896 1 407 . 1 1 58 58 TYR H H 1 9.670 0.004 . 1 . . . A 58 TYR H . 18896 1 408 . 1 1 58 58 TYR HA H 1 4.631 0.004 . 1 . . . A 58 TYR HA . 18896 1 409 . 1 1 58 58 TYR HB2 H 1 2.451 0.010 . 2 . . . A 58 TYR HB2 . 18896 1 410 . 1 1 58 58 TYR HB3 H 1 2.667 0.003 . 2 . . . A 58 TYR HB3 . 18896 1 411 . 1 1 58 58 TYR HD1 H 1 7.042 0.004 . 3 . . . A 58 TYR HD1 . 18896 1 412 . 1 1 58 58 TYR HD2 H 1 7.042 0.004 . 3 . . . A 58 TYR HD2 . 18896 1 413 . 1 1 58 58 TYR HE1 H 1 6.712 0.005 . 3 . . . A 58 TYR HE1 . 18896 1 414 . 1 1 58 58 TYR HE2 H 1 6.712 0.005 . 3 . . . A 58 TYR HE2 . 18896 1 415 . 1 1 58 58 TYR C C 13 175.916 0.139 . 1 . . . A 58 TYR C . 18896 1 416 . 1 1 58 58 TYR CA C 13 57.571 0.067 . 1 . . . A 58 TYR CA . 18896 1 417 . 1 1 58 58 TYR CB C 13 41.934 0.122 . 1 . . . A 58 TYR CB . 18896 1 418 . 1 1 58 58 TYR CD1 C 13 132.627 0.000 . 3 . . . A 58 TYR CD1 . 18896 1 419 . 1 1 58 58 TYR CD2 C 13 132.627 0.000 . 3 . . . A 58 TYR CD2 . 18896 1 420 . 1 1 58 58 TYR CE1 C 13 118.872 0.000 . 3 . . . A 58 TYR CE1 . 18896 1 421 . 1 1 58 58 TYR CE2 C 13 118.872 0.000 . 3 . . . A 58 TYR CE2 . 18896 1 422 . 1 1 58 58 TYR N N 15 122.253 0.061 . 1 . . . A 58 TYR N . 18896 1 423 . 1 1 59 59 LYS H H 1 9.053 0.005 . 1 . . . A 59 LYS H . 18896 1 424 . 1 1 59 59 LYS HA H 1 4.642 0.006 . 1 . . . A 59 LYS HA . 18896 1 425 . 1 1 59 59 LYS HB2 H 1 1.795 0.020 . 1 . . . A 59 LYS HB2 . 18896 1 426 . 1 1 59 59 LYS C C 13 175.947 0.000 . 1 . . . A 59 LYS C . 18896 1 427 . 1 1 59 59 LYS CA C 13 54.724 0.092 . 1 . . . A 59 LYS CA . 18896 1 428 . 1 1 59 59 LYS CB C 13 35.791 0.214 . 1 . . . A 59 LYS CB . 18896 1 429 . 1 1 59 59 LYS N N 15 122.075 0.042 . 1 . . . A 59 LYS N . 18896 1 430 . 1 1 60 60 GLU H H 1 9.287 0.006 . 1 . . . A 60 GLU H . 18896 1 431 . 1 1 60 60 GLU HA H 1 3.913 0.036 . 1 . . . A 60 GLU HA . 18896 1 432 . 1 1 60 60 GLU HB2 H 1 1.999 0.048 . 2 . . . A 60 GLU HB2 . 18896 1 433 . 1 1 60 60 GLU HB3 H 1 1.894 0.041 . 2 . . . A 60 GLU HB3 . 18896 1 434 . 1 1 60 60 GLU HG2 H 1 2.102 0.043 . 1 . . . A 60 GLU HG2 . 18896 1 435 . 1 1 60 60 GLU C C 13 175.828 0.002 . 1 . . . A 60 GLU C . 18896 1 436 . 1 1 60 60 GLU CA C 13 58.853 0.117 . 1 . . . A 60 GLU CA . 18896 1 437 . 1 1 60 60 GLU CB C 13 30.818 0.079 . 1 . . . A 60 GLU CB . 18896 1 438 . 1 1 60 60 GLU N N 15 127.563 0.080 . 1 . . . A 60 GLU N . 18896 1 439 . 1 1 61 61 VAL H H 1 9.667 0.006 . 1 . . . A 61 VAL H . 18896 1 440 . 1 1 61 61 VAL HA H 1 4.281 0.007 . 1 . . . A 61 VAL HA . 18896 1 441 . 1 1 61 61 VAL HB H 1 1.911 0.010 . 1 . . . A 61 VAL HB . 18896 1 442 . 1 1 61 61 VAL HG21 H 1 0.941 0.023 . 1 . . . A 61 VAL HG21 . 18896 1 443 . 1 1 61 61 VAL HG22 H 1 0.941 0.023 . 1 . . . A 61 VAL HG22 . 18896 1 444 . 1 1 61 61 VAL HG23 H 1 0.941 0.023 . 1 . . . A 61 VAL HG23 . 18896 1 445 . 1 1 61 61 VAL C C 13 175.715 0.042 . 1 . . . A 61 VAL C . 18896 1 446 . 1 1 61 61 VAL CA C 13 63.089 0.029 . 1 . . . A 61 VAL CA . 18896 1 447 . 1 1 61 61 VAL CB C 13 34.606 0.083 . 1 . . . A 61 VAL CB . 18896 1 448 . 1 1 61 61 VAL CG2 C 13 21.057 0.074 . 1 . . . A 61 VAL CG2 . 18896 1 449 . 1 1 61 61 VAL N N 15 125.033 0.065 . 1 . . . A 61 VAL N . 18896 1 450 . 1 1 62 62 LYS H H 1 7.780 0.006 . 1 . . . A 62 LYS H . 18896 1 451 . 1 1 62 62 LYS HB2 H 1 1.965 0.007 . 2 . . . A 62 LYS HB2 . 18896 1 452 . 1 1 62 62 LYS HB3 H 1 1.822 0.005 . 2 . . . A 62 LYS HB3 . 18896 1 453 . 1 1 62 62 LYS C C 13 174.007 0.025 . 1 . . . A 62 LYS C . 18896 1 454 . 1 1 62 62 LYS CA C 13 55.682 0.033 . 1 . . . A 62 LYS CA . 18896 1 455 . 1 1 62 62 LYS CB C 13 35.116 0.116 . 1 . . . A 62 LYS CB . 18896 1 456 . 1 1 62 62 LYS N N 15 117.414 0.080 . 1 . . . A 62 LYS N . 18896 1 457 . 1 1 63 63 VAL H H 1 8.277 0.012 . 1 . . . A 63 VAL H . 18896 1 458 . 1 1 63 63 VAL HA H 1 4.153 0.004 . 1 . . . A 63 VAL HA . 18896 1 459 . 1 1 63 63 VAL HG21 H 1 0.979 0.000 . 1 . . . A 63 VAL HG21 . 18896 1 460 . 1 1 63 63 VAL HG22 H 1 0.979 0.000 . 1 . . . A 63 VAL HG22 . 18896 1 461 . 1 1 63 63 VAL HG23 H 1 0.979 0.000 . 1 . . . A 63 VAL HG23 . 18896 1 462 . 1 1 63 63 VAL C C 13 176.000 0.006 . 1 . . . A 63 VAL C . 18896 1 463 . 1 1 63 63 VAL CA C 13 63.481 0.151 . 1 . . . A 63 VAL CA . 18896 1 464 . 1 1 63 63 VAL CB C 13 32.652 0.140 . 1 . . . A 63 VAL CB . 18896 1 465 . 1 1 63 63 VAL N N 15 121.508 0.084 . 1 . . . A 63 VAL N . 18896 1 466 . 1 1 64 64 GLY H H 1 8.216 0.007 . 1 . . . A 64 GLY H . 18896 1 467 . 1 1 64 64 GLY HA2 H 1 3.408 0.006 . 2 . . . A 64 GLY HA2 . 18896 1 468 . 1 1 64 64 GLY HA3 H 1 4.369 0.002 . 2 . . . A 64 GLY HA3 . 18896 1 469 . 1 1 64 64 GLY C C 13 171.127 0.014 . 1 . . . A 64 GLY C . 18896 1 470 . 1 1 64 64 GLY CA C 13 43.727 0.133 . 1 . . . A 64 GLY CA . 18896 1 471 . 1 1 64 64 GLY N N 15 116.835 0.053 . 1 . . . A 64 GLY N . 18896 1 472 . 1 1 65 65 GLU H H 1 8.056 0.006 . 1 . . . A 65 GLU H . 18896 1 473 . 1 1 65 65 GLU HA H 1 4.031 0.004 . 1 . . . A 65 GLU HA . 18896 1 474 . 1 1 65 65 GLU HB2 H 1 1.845 0.017 . 2 . . . A 65 GLU HB2 . 18896 1 475 . 1 1 65 65 GLU HB3 H 1 2.036 0.005 . 2 . . . A 65 GLU HB3 . 18896 1 476 . 1 1 65 65 GLU HG2 H 1 2.351 0.018 . 1 . . . A 65 GLU HG2 . 18896 1 477 . 1 1 65 65 GLU C C 13 178.651 0.031 . 1 . . . A 65 GLU C . 18896 1 478 . 1 1 65 65 GLU CA C 13 56.591 0.125 . 1 . . . A 65 GLU CA . 18896 1 479 . 1 1 65 65 GLU CB C 13 30.106 0.153 . 1 . . . A 65 GLU CB . 18896 1 480 . 1 1 65 65 GLU CG C 13 36.436 0.082 . 1 . . . A 65 GLU CG . 18896 1 481 . 1 1 65 65 GLU N N 15 114.270 0.028 . 1 . . . A 65 GLU N . 18896 1 482 . 1 1 66 66 CYS H H 1 8.286 0.004 . 1 . . . A 66 CYS H . 18896 1 483 . 1 1 66 66 CYS HA H 1 4.381 0.002 . 1 . . . A 66 CYS HA . 18896 1 484 . 1 1 66 66 CYS HB2 H 1 3.153 0.006 . 2 . . . A 66 CYS HB2 . 18896 1 485 . 1 1 66 66 CYS HB3 H 1 2.647 0.003 . 2 . . . A 66 CYS HB3 . 18896 1 486 . 1 1 66 66 CYS C C 13 175.135 0.061 . 1 . . . A 66 CYS C . 18896 1 487 . 1 1 66 66 CYS CA C 13 54.847 0.096 . 1 . . . A 66 CYS CA . 18896 1 488 . 1 1 66 66 CYS CB C 13 38.867 0.117 . 1 . . . A 66 CYS CB . 18896 1 489 . 1 1 66 66 CYS N N 15 120.371 0.064 . 1 . . . A 66 CYS N . 18896 1 490 . 1 1 67 67 ASP H H 1 8.630 0.006 . 1 . . . A 67 ASP H . 18896 1 491 . 1 1 67 67 ASP HA H 1 4.547 0.004 . 1 . . . A 67 ASP HA . 18896 1 492 . 1 1 67 67 ASP HB2 H 1 2.586 0.004 . 2 . . . A 67 ASP HB2 . 18896 1 493 . 1 1 67 67 ASP HB3 H 1 2.665 0.005 . 2 . . . A 67 ASP HB3 . 18896 1 494 . 1 1 67 67 ASP C C 13 175.853 0.000 . 1 . . . A 67 ASP C . 18896 1 495 . 1 1 67 67 ASP CA C 13 54.585 0.000 . 1 . . . A 67 ASP CA . 18896 1 496 . 1 1 67 67 ASP CB C 13 41.589 0.000 . 1 . . . A 67 ASP CB . 18896 1 497 . 1 1 67 67 ASP N N 15 122.408 0.101 . 1 . . . A 67 ASP N . 18896 1 498 . 1 1 68 68 ASP C C 13 176.334 0.000 . 1 . . . A 68 ASP C . 18896 1 499 . 1 1 68 68 ASP CA C 13 54.498 0.000 . 1 . . . A 68 ASP CA . 18896 1 500 . 1 1 68 68 ASP CB C 13 41.559 0.000 . 1 . . . A 68 ASP CB . 18896 1 501 . 1 1 69 69 ALA H H 1 8.294 0.004 . 1 . . . A 69 ALA H . 18896 1 502 . 1 1 69 69 ALA HA H 1 4.232 0.001 . 1 . . . A 69 ALA HA . 18896 1 503 . 1 1 69 69 ALA HB1 H 1 1.376 0.001 . 1 . . . A 69 ALA HB1 . 18896 1 504 . 1 1 69 69 ALA HB2 H 1 1.376 0.001 . 1 . . . A 69 ALA HB2 . 18896 1 505 . 1 1 69 69 ALA HB3 H 1 1.376 0.001 . 1 . . . A 69 ALA HB3 . 18896 1 506 . 1 1 69 69 ALA C C 13 177.739 0.007 . 1 . . . A 69 ALA C . 18896 1 507 . 1 1 69 69 ALA CA C 13 53.376 0.062 . 1 . . . A 69 ALA CA . 18896 1 508 . 1 1 69 69 ALA CB C 13 19.456 0.130 . 1 . . . A 69 ALA CB . 18896 1 509 . 1 1 69 69 ALA N N 15 125.686 0.038 . 1 . . . A 69 ALA N . 18896 1 510 . 1 1 70 70 ASN H H 1 8.358 0.004 . 1 . . . A 70 ASN H . 18896 1 511 . 1 1 70 70 ASN HA H 1 4.668 0.001 . 1 . . . A 70 ASN HA . 18896 1 512 . 1 1 70 70 ASN HB2 H 1 2.812 0.004 . 2 . . . A 70 ASN HB2 . 18896 1 513 . 1 1 70 70 ASN HB3 H 1 2.708 0.008 . 2 . . . A 70 ASN HB3 . 18896 1 514 . 1 1 70 70 ASN HD21 H 1 7.711 0.007 . 1 . . . A 70 ASN HD21 . 18896 1 515 . 1 1 70 70 ASN HD22 H 1 6.936 0.011 . 1 . . . A 70 ASN HD22 . 18896 1 516 . 1 1 70 70 ASN C C 13 174.737 0.000 . 1 . . . A 70 ASN C . 18896 1 517 . 1 1 70 70 ASN CA C 13 53.376 0.050 . 1 . . . A 70 ASN CA . 18896 1 518 . 1 1 70 70 ASN CB C 13 39.178 0.101 . 1 . . . A 70 ASN CB . 18896 1 519 . 1 1 70 70 ASN CG C 13 177.271 0.008 . 1 . . . A 70 ASN CG . 18896 1 520 . 1 1 70 70 ASN N N 15 118.124 0.044 . 1 . . . A 70 ASN N . 18896 1 521 . 1 1 70 70 ASN ND2 N 15 114.790 0.196 . 1 . . . A 70 ASN ND2 . 18896 1 522 . 1 1 71 71 LYS H H 1 7.965 0.004 . 1 . . . A 71 LYS H . 18896 1 523 . 1 1 71 71 LYS HA H 1 4.568 0.003 . 1 . . . A 71 LYS HA . 18896 1 524 . 1 1 71 71 LYS N N 15 123.926 0.092 . 1 . . . A 71 LYS N . 18896 1 525 . 1 1 74 74 PRO HA H 1 4.432 0.003 . 1 . . . A 74 PRO HA . 18896 1 526 . 1 1 74 74 PRO HB2 H 1 2.278 0.012 . 2 . . . A 74 PRO HB2 . 18896 1 527 . 1 1 74 74 PRO HB3 H 1 1.971 0.000 . 2 . . . A 74 PRO HB3 . 18896 1 528 . 1 1 74 74 PRO HG2 H 1 1.934 0.000 . 2 . . . A 74 PRO HG2 . 18896 1 529 . 1 1 74 74 PRO HG3 H 1 2.071 0.000 . 2 . . . A 74 PRO HG3 . 18896 1 530 . 1 1 74 74 PRO HD2 H 1 3.867 0.010 . 2 . . . A 74 PRO HD2 . 18896 1 531 . 1 1 74 74 PRO HD3 H 1 3.685 0.008 . 2 . . . A 74 PRO HD3 . 18896 1 532 . 1 1 74 74 PRO CA C 13 63.463 0.112 . 1 . . . A 74 PRO CA . 18896 1 533 . 1 1 74 74 PRO CB C 13 32.071 0.038 . 1 . . . A 74 PRO CB . 18896 1 534 . 1 1 74 74 PRO CG C 13 27.791 0.000 . 1 . . . A 74 PRO CG . 18896 1 535 . 1 1 74 74 PRO CD C 13 51.219 0.062 . 1 . . . A 74 PRO CD . 18896 1 536 . 1 1 75 75 ILE H H 1 7.713 0.006 . 1 . . . A 75 ILE H . 18896 1 537 . 1 1 75 75 ILE N N 15 126.914 0.119 . 1 . . . A 75 ILE N . 18896 1 stop_ save_