data_27663 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27663 _Entry.Title ; HKU4 NSP3 C Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-26 _Entry.Accession_date 2018-10-26 _Entry.Last_release_date 2018-10-29 _Entry.Original_release_date 2018-10-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Andrew Staup . J. . . 27663 2 Ivon 'De Silva' . U . . 27663 3 Justin Catt . T. . . 27663 4 Xuan Tan . . . . 27663 5 Robert Hammond . G. . . 27663 6 Parvaneh Ahmadvand . . . . 27663 7 Jaden Cowan . . . . 27663 8 Eric Crisp . R. . . 27663 9 Zachary Cuny . G. . . 27663 10 Amareshwari Konutham . . . . 27663 11 Anne Mushimiyimana . . . . 27663 12 Candace Parker . . . . 27663 13 Geethika Prasannakumar . . . . 27663 14 Edwin Rojas . . . . 27663 15 Ashok Subedi . . . . 27663 16 Steve Zaharias . . . . 27663 17 Michael Jablonsky . . . . 27663 18 Ronald Shin . . . . 27663 19 Margaret Johnson . A. . . 27663 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27663 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 324 27663 '15N chemical shifts' 85 27663 '1H chemical shifts' 535 27663 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 . . 2021-07-21 . original BMRB . 27663 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27663 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32395093 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of the SARS-Unique Domain C From the Bat Coronavirus HKU4 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Prod. Commun.' _Citation.Journal_name_full 'Natural product communications' _Citation.Journal_volume 14 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1934-578X _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 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Andrew Staup . J. . . 27663 1 2 Ivon 'De Silva' . U . . 27663 1 3 Justin Catt . T. . . 27663 1 4 Xuan Tan . . . . 27663 1 5 Robert Hammond . G. . . 27663 1 6 Margaret Johnson . A. . . 27663 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27663 _Assembly.ID 1 _Assembly.Name HKU4C _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 9111.31 _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 HKU4C 1 $HKU4C A . yes native no no . . . 27663 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HKU4C _Entity.Sf_category entity _Entity.Sf_framecode HKU4C _Entity.Entry_ID 27663 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HKU4C _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 ; SHMQTPETAFINNVTSNGGY HSWHLVSGDLIVKDVCYKKL LHWSGQTICYADNKFYVVKN DVALPFSDLEACRAYLTSRA A ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-3,S; -2,H; -1,M; 1445,Q; 1446,T; 1447,P; ... ; 1520,R; 1521,A; 1522,A' _Entity.Polymer_author_seq_details ; First three residues (-3 to -1) are remnants of a non-native affinity tag. Residues Q 1445 through A 1522 are native to non-structural protein 3 of HKU4 and are numbered based on the beginning of nsp3. ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9111.31 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -2 SER . 27663 1 2 -1 HIS . 27663 1 3 0 MET . 27663 1 4 1 GLN . 27663 1 5 2 THR . 27663 1 6 3 PRO . 27663 1 7 4 GLU . 27663 1 8 5 THR . 27663 1 9 6 ALA . 27663 1 10 7 PHE . 27663 1 11 8 ILE . 27663 1 12 9 ASN . 27663 1 13 10 ASN . 27663 1 14 11 VAL . 27663 1 15 12 THR . 27663 1 16 13 SER . 27663 1 17 14 ASN . 27663 1 18 15 GLY . 27663 1 19 16 GLY . 27663 1 20 17 TYR . 27663 1 21 18 HIS . 27663 1 22 19 SER . 27663 1 23 20 TRP . 27663 1 24 21 HIS . 27663 1 25 22 LEU . 27663 1 26 23 VAL . 27663 1 27 24 SER . 27663 1 28 25 GLY . 27663 1 29 26 ASP . 27663 1 30 27 LEU . 27663 1 31 28 ILE . 27663 1 32 29 VAL . 27663 1 33 30 LYS . 27663 1 34 31 ASP . 27663 1 35 32 VAL . 27663 1 36 33 CYS . 27663 1 37 34 TYR . 27663 1 38 35 LYS . 27663 1 39 36 LYS . 27663 1 40 37 LEU . 27663 1 41 38 LEU . 27663 1 42 39 HIS . 27663 1 43 40 TRP . 27663 1 44 41 SER . 27663 1 45 42 GLY . 27663 1 46 43 GLN . 27663 1 47 44 THR . 27663 1 48 45 ILE . 27663 1 49 46 CYS . 27663 1 50 47 TYR . 27663 1 51 48 ALA . 27663 1 52 49 ASP . 27663 1 53 50 ASN . 27663 1 54 51 LYS . 27663 1 55 52 PHE . 27663 1 56 53 TYR . 27663 1 57 54 VAL . 27663 1 58 55 VAL . 27663 1 59 56 LYS . 27663 1 60 57 ASN . 27663 1 61 58 ASP . 27663 1 62 59 VAL . 27663 1 63 60 ALA . 27663 1 64 61 LEU . 27663 1 65 62 PRO . 27663 1 66 63 PHE . 27663 1 67 64 SER . 27663 1 68 65 ASP . 27663 1 69 66 LEU . 27663 1 70 67 GLU . 27663 1 71 68 ALA . 27663 1 72 69 CYS . 27663 1 73 70 ARG . 27663 1 74 71 ALA . 27663 1 75 72 TYR . 27663 1 76 73 LEU . 27663 1 77 74 THR . 27663 1 78 75 SER . 27663 1 79 76 ARG . 27663 1 80 77 ALA . 27663 1 81 78 ALA . 27663 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 . SER 1 1 27663 1 . HIS 2 2 27663 1 . MET 3 3 27663 1 . GLN 4 4 27663 1 . THR 5 5 27663 1 . PRO 6 6 27663 1 . GLU 7 7 27663 1 . THR 8 8 27663 1 . ALA 9 9 27663 1 . PHE 10 10 27663 1 . ILE 11 11 27663 1 . ASN 12 12 27663 1 . ASN 13 13 27663 1 . VAL 14 14 27663 1 . THR 15 15 27663 1 . SER 16 16 27663 1 . ASN 17 17 27663 1 . GLY 18 18 27663 1 . GLY 19 19 27663 1 . TYR 20 20 27663 1 . HIS 21 21 27663 1 . SER 22 22 27663 1 . TRP 23 23 27663 1 . HIS 24 24 27663 1 . LEU 25 25 27663 1 . VAL 26 26 27663 1 . SER 27 27 27663 1 . GLY 28 28 27663 1 . ASP 29 29 27663 1 . LEU 30 30 27663 1 . ILE 31 31 27663 1 . VAL 32 32 27663 1 . LYS 33 33 27663 1 . ASP 34 34 27663 1 . VAL 35 35 27663 1 . CYS 36 36 27663 1 . TYR 37 37 27663 1 . LYS 38 38 27663 1 . LYS 39 39 27663 1 . LEU 40 40 27663 1 . LEU 41 41 27663 1 . HIS 42 42 27663 1 . TRP 43 43 27663 1 . SER 44 44 27663 1 . GLY 45 45 27663 1 . GLN 46 46 27663 1 . THR 47 47 27663 1 . ILE 48 48 27663 1 . CYS 49 49 27663 1 . TYR 50 50 27663 1 . ALA 51 51 27663 1 . ASP 52 52 27663 1 . ASN 53 53 27663 1 . LYS 54 54 27663 1 . PHE 55 55 27663 1 . TYR 56 56 27663 1 . VAL 57 57 27663 1 . VAL 58 58 27663 1 . LYS 59 59 27663 1 . ASN 60 60 27663 1 . ASP 61 61 27663 1 . VAL 62 62 27663 1 . ALA 63 63 27663 1 . LEU 64 64 27663 1 . PRO 65 65 27663 1 . PHE 66 66 27663 1 . SER 67 67 27663 1 . ASP 68 68 27663 1 . LEU 69 69 27663 1 . GLU 70 70 27663 1 . ALA 71 71 27663 1 . CYS 72 72 27663 1 . ARG 73 73 27663 1 . ALA 74 74 27663 1 . TYR 75 75 27663 1 . LEU 76 76 27663 1 . THR 77 77 27663 1 . SER 78 78 27663 1 . ARG 79 79 27663 1 . ALA 80 80 27663 1 . ALA 81 81 27663 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 27663 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HKU4C . 694007 virus . 'Tylonycteris bat coronavirus HKU4' . . . virus 'ssRNA virus' betacoronavirus 'Tylonycteris bat coronavirus HKU4' . . . . . . . . . . . . . 27663 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 27663 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HKU4C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET15b-TEV . . . 27663 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27663 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HKU4C '[U-99% 13C; U-99% 15N]' . . 1 $HKU4C . . 2 . . mM . . . . 27663 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27663 1 3 DTT '[U-99% 2H]' . . . . . . 3 . . mM . . . . 27663 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27663 1 5 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 27663 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27663 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HKU4C '[U-99% 15N]' . . 1 $HKU4C . . 2 . . mM . . . . 27663 2 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27663 2 3 DTT '[U-99% 2H]' . . . . . . 3 . . mM . . . . 27663 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27663 2 5 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 27663 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27663 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.17 . M 27663 1 pH 6 . pH 27663 1 pressure 1 . atm 27663 1 temperature 298 0.1 K 27663 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 27663 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . www.cyana.org 27663 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 27663 1 'structure solution' . 27663 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27663 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5pI7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . https://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html 27663 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 27663 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27663 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . http://cara.nmr.ch/doku.php 27663 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27663 3 'data analysis' . 27663 3 stop_ save_ save_UNIO'10 _Software.Sf_category software _Software.Sf_framecode UNIO'10 _Software.Entry_ID 27663 _Software.ID 4 _Software.Type . _Software.Name UNIO'10 _Software.Version 2.0.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hermann and Wuthrich' . http://perso.ens-lyon.fr/torsten.herrmann/Herrmann/Software.html 27663 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 27663 4 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 27663 _Software.ID 5 _Software.Type . _Software.Name ATNOS/CANDID _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hermann and Wuthrich' . . 27663 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 27663 5 'structure solution' . 27663 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27663 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27663 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27663 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 27663 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 III' . 850 . . . 27663 1 2 spectrometer_2 Bruker 'Avance II' . 700 . . . 27663 1 3 spectrometer_3 Bruker 'Avance III' . 600 . . . 27663 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 27663 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27663 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27663 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . . 27663 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27663 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27663 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27663 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . . 27663 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . . 27663 1 9 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27663 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27663 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . . 27663 1 12 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27663 1 13 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27663 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 27663 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na carbons . . . . ppm 0 na indirect 0.251449530 . . . . . 27663 1 H 1 na protons . . . . ppm 0 na direct 1.000000000 . . . . . 27663 1 N 15 na nitrogen . . . . ppm 0 na indirect 0.101329118 . . . . . 27663 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 27663 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 27663 1 3 '3D CBCA(CO)NH' . . . 27663 1 4 '3D HCCH-TOCSY' . . . 27663 1 5 '3D HNCO' . . . 27663 1 6 '3D HNCA' . . . 27663 1 8 '3D HBHA(CO)NH' . . . 27663 1 9 '3D HN(CO)CA' . . . 27663 1 11 '3D 1H-15N TOCSY' . . . 27663 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4 4 GLN H H 1 8.507 0.000 . 1 . . . . . 1 GLN HN . 27663 1 2 . 1 . 1 4 4 GLN HA H 1 4.538 0.000 . 1 . . . . . 1 GLN HA . 27663 1 3 . 1 . 1 4 4 GLN HB2 H 1 2.129 0.000 . 2 . . . . . 1 GLN HB2 . 27663 1 4 . 1 . 1 4 4 GLN HB3 H 1 2.010 0.000 . 2 . . . . . 1 GLN HB3 . 27663 1 5 . 1 . 1 4 4 GLN HG2 H 1 2.381 0.000 . 2 . . . . . 1 GLN QG . 27663 1 6 . 1 . 1 4 4 GLN HG3 H 1 2.381 0.000 . 2 . . . . . 1 GLN QG . 27663 1 7 . 1 . 1 4 4 GLN HE21 H 1 7.524 0.000 . 2 . . . . . 1 GLN HE21 . 27663 1 8 . 1 . 1 4 4 GLN HE22 H 1 6.858 0.000 . 2 . . . . . 1 GLN HE22 . 27663 1 9 . 1 . 1 4 4 GLN C C 13 176.137 0.000 . 1 . . . . . 1 GLN C . 27663 1 10 . 1 . 1 4 4 GLN CA C 13 55.364 0.000 . 1 . . . . . 1 GLN CA . 27663 1 11 . 1 . 1 4 4 GLN CB C 13 30.059 0.000 . 1 . . . . . 1 GLN CB . 27663 1 12 . 1 . 1 4 4 GLN CG C 13 33.826 0.000 . 1 . . . . . 1 GLN CG . 27663 1 13 . 1 . 1 4 4 GLN N N 15 122.148 0.000 . 1 . . . . . 1 GLN N . 27663 1 14 . 1 . 1 4 4 GLN NE2 N 15 111.842 0.000 . 1 . . . . . 1 GLN NE2 . 27663 1 15 . 1 . 1 5 5 THR H H 1 8.436 0.000 . 1 . . . . . 2 THR HN . 27663 1 16 . 1 . 1 5 5 THR HA H 1 4.682 0.000 . 1 . . . . . 2 THR HA . 27663 1 17 . 1 . 1 5 5 THR HB H 1 4.782 0.000 . 1 . . . . . 2 THR HB . 27663 1 18 . 1 . 1 5 5 THR HG21 H 1 1.376 0.000 . 2 . . . . . 2 THR QG2 . 27663 1 19 . 1 . 1 5 5 THR HG22 H 1 1.376 0.000 . 2 . . . . . 2 THR QG2 . 27663 1 20 . 1 . 1 5 5 THR HG23 H 1 1.376 0.000 . 2 . . . . . 2 THR QG2 . 27663 1 21 . 1 . 1 5 5 THR CA C 13 60.785 0.000 . 1 . . . . . 2 THR CA . 27663 1 22 . 1 . 1 5 5 THR CB C 13 68.765 0.000 . 1 . . . . . 2 THR CB . 27663 1 23 . 1 . 1 5 5 THR CG2 C 13 22.302 0.000 . 1 . . . . . 2 THR CG2 . 27663 1 24 . 1 . 1 5 5 THR N N 15 115.431 0.000 . 1 . . . . . 2 THR N . 27663 1 25 . 1 . 1 6 6 PRO HA H 1 4.302 0.000 . 1 . . . . . 3 PRO HA . 27663 1 26 . 1 . 1 6 6 PRO HB2 H 1 2.321 0.000 . 2 . . . . . 3 PRO HB2 . 27663 1 27 . 1 . 1 6 6 PRO HB3 H 1 1.769 0.000 . 2 . . . . . 3 PRO HB3 . 27663 1 28 . 1 . 1 6 6 PRO HG2 H 1 2.023 0.000 . 2 . . . . . 3 PRO HG2 . 27663 1 29 . 1 . 1 6 6 PRO HG3 H 1 2.233 0.000 . 2 . . . . . 3 PRO HG3 . 27663 1 30 . 1 . 1 6 6 PRO HD2 H 1 3.919 0.000 . 2 . . . . . 3 PRO HD2 . 27663 1 31 . 1 . 1 6 6 PRO HD3 H 1 3.973 0.000 . 2 . . . . . 3 PRO HD3 . 27663 1 32 . 1 . 1 6 6 PRO C C 13 179.511 0.000 . 1 . . . . . 3 PRO C . 27663 1 33 . 1 . 1 6 6 PRO CA C 13 65.026 0.000 . 1 . . . . . 3 PRO CA . 27663 1 34 . 1 . 1 6 6 PRO CB C 13 31.719 0.000 . 1 . . . . . 3 PRO CB . 27663 1 35 . 1 . 1 6 6 PRO CG C 13 28.196 0.000 . 1 . . . . . 3 PRO CG . 27663 1 36 . 1 . 1 6 6 PRO CD C 13 50.674 0.000 . 1 . . . . . 3 PRO CD . 27663 1 37 . 1 . 1 7 7 GLU H H 1 9.258 0.000 . 1 . . . . . 4 GLU HN . 27663 1 38 . 1 . 1 7 7 GLU HA H 1 4.012 0.000 . 1 . . . . . 4 GLU HA . 27663 1 39 . 1 . 1 7 7 GLU HB2 H 1 2.417 0.000 . 2 . . . . . 4 GLU HB2 . 27663 1 40 . 1 . 1 7 7 GLU HB3 H 1 1.926 0.000 . 2 . . . . . 4 GLU HB3 . 27663 1 41 . 1 . 1 7 7 GLU HG2 H 1 2.225 0.000 . 2 . . . . . 4 GLU HG2 . 27663 1 42 . 1 . 1 7 7 GLU HG3 H 1 2.918 0.000 . 2 . . . . . 4 GLU HG3 . 27663 1 43 . 1 . 1 7 7 GLU C C 13 177.845 0.000 . 1 . . . . . 4 GLU C . 27663 1 44 . 1 . 1 7 7 GLU CA C 13 62.197 0.000 . 1 . . . . . 4 GLU CA . 27663 1 45 . 1 . 1 7 7 GLU CB C 13 28.297 0.000 . 1 . . . . . 4 GLU CB . 27663 1 46 . 1 . 1 7 7 GLU CG C 13 38.678 0.000 . 1 . . . . . 4 GLU CG . 27663 1 47 . 1 . 1 7 7 GLU N N 15 118.110 0.000 . 1 . . . . . 4 GLU N . 27663 1 48 . 1 . 1 8 8 THR H H 1 7.899 0.000 . 1 . . . . . 5 THR HN . 27663 1 49 . 1 . 1 8 8 THR HA H 1 4.257 0.000 . 1 . . . . . 5 THR HA . 27663 1 50 . 1 . 1 8 8 THR HB H 1 3.857 0.000 . 1 . . . . . 5 THR HB . 27663 1 51 . 1 . 1 8 8 THR HG21 H 1 1.244 0.000 . 2 . . . . . 5 THR QG2 . 27663 1 52 . 1 . 1 8 8 THR HG22 H 1 1.244 0.000 . 2 . . . . . 5 THR QG2 . 27663 1 53 . 1 . 1 8 8 THR HG23 H 1 1.244 0.000 . 2 . . . . . 5 THR QG2 . 27663 1 54 . 1 . 1 8 8 THR C C 13 176.500 0.000 . 1 . . . . . 5 THR C . 27663 1 55 . 1 . 1 8 8 THR CA C 13 68.355 0.000 . 1 . . . . . 5 THR CA . 27663 1 56 . 1 . 1 8 8 THR CB C 13 66.417 0.000 . 1 . . . . . 5 THR CB . 27663 1 57 . 1 . 1 8 8 THR CG2 C 13 22.223 0.000 . 1 . . . . . 5 THR CG2 . 27663 1 58 . 1 . 1 8 8 THR N N 15 115.475 0.000 . 1 . . . . . 5 THR N . 27663 1 59 . 1 . 1 9 9 ALA H H 1 8.482 0.000 . 1 . . . . . 6 ALA HN . 27663 1 60 . 1 . 1 9 9 ALA HA H 1 4.090 0.000 . 1 . . . . . 6 ALA HA . 27663 1 61 . 1 . 1 9 9 ALA HB1 H 1 1.446 0.000 . 2 . . . . . 6 ALA HB . 27663 1 62 . 1 . 1 9 9 ALA HB2 H 1 1.446 0.000 . 2 . . . . . 6 ALA HB . 27663 1 63 . 1 . 1 9 9 ALA HB3 H 1 1.446 0.000 . 2 . . . . . 6 ALA HB . 27663 1 64 . 1 . 1 9 9 ALA C C 13 179.938 0.000 . 2 . . . . . 6 ALA C . 27663 1 65 . 1 . 1 9 9 ALA CA C 13 55.201 0.000 . 2 . . . . . 6 ALA CA . 27663 1 66 . 1 . 1 9 9 ALA CB C 13 17.829 0.000 . 2 . . . . . 6 ALA CB . 27663 1 67 . 1 . 1 9 9 ALA N N 15 124.282 0.000 . 1 . . . . . 6 ALA N . 27663 1 68 . 1 . 1 10 10 PHE H H 1 7.981 0.000 . 1 . . . . . 7 PHE HN . 27663 1 69 . 1 . 1 10 10 PHE HA H 1 4.358 0.000 . 1 . . . . . 7 PHE HA . 27663 1 70 . 1 . 1 10 10 PHE HB2 H 1 3.129 0.000 . 2 . . . . . 7 PHE HB2 . 27663 1 71 . 1 . 1 10 10 PHE HB3 H 1 3.051 0.000 . 2 . . . . . 7 PHE HB3 . 27663 1 72 . 1 . 1 10 10 PHE HD1 H 1 6.883 0.000 . 3 . . . . . 7 PHE QD . 27663 1 73 . 1 . 1 10 10 PHE HD2 H 1 6.883 0.000 . 3 . . . . . 7 PHE QD . 27663 1 74 . 1 . 1 10 10 PHE HE1 H 1 6.310 0.000 . 3 . . . . . 7 PHE QE . 27663 1 75 . 1 . 1 10 10 PHE HE2 H 1 6.310 0.000 . 3 . . . . . 7 PHE QE . 27663 1 76 . 1 . 1 10 10 PHE HZ H 1 6.036 0.000 . 1 . . . . . 7 PHE HZ . 27663 1 77 . 1 . 1 10 10 PHE C C 13 176.671 0.000 . 1 . . . . . 7 PHE C . 27663 1 78 . 1 . 1 10 10 PHE CA C 13 61.158 0.000 . 1 . . . . . 7 PHE CA . 27663 1 79 . 1 . 1 10 10 PHE CB C 13 39.419 0.000 . 1 . . . . . 7 PHE CB . 27663 1 80 . 1 . 1 10 10 PHE CD1 C 13 131.635 0.000 . 3 . . . . . 7 PHE CD1 . 27663 1 81 . 1 . 1 10 10 PHE CE1 C 13 129.823 0.000 . 3 . . . . . 7 PHE CE1 . 27663 1 82 . 1 . 1 10 10 PHE CZ C 13 128.643 0.000 . 1 . . . . . 7 PHE CZ . 27663 1 83 . 1 . 1 10 10 PHE N N 15 119.661 0.000 . 1 . . . . . 7 PHE N . 27663 1 84 . 1 . 1 11 11 ILE H H 1 7.971 0.000 . 1 . . . . . 8 ILE HN . 27663 1 85 . 1 . 1 11 11 ILE HA H 1 3.229 0.000 . 1 . . . . . 8 ILE HA . 27663 1 86 . 1 . 1 11 11 ILE HB H 1 1.793 0.000 . 1 . . . . . 8 ILE HB . 27663 1 87 . 1 . 1 11 11 ILE HG12 H 1 0.703 0.000 . 2 . . . . . 8 ILE HG12 . 27663 1 88 . 1 . 1 11 11 ILE HG13 H 1 1.886 0.000 . 2 . . . . . 8 ILE HG13 . 27663 1 89 . 1 . 1 11 11 ILE HG21 H 1 0.766 0.000 . 2 . . . . . 8 ILE QG2 . 27663 1 90 . 1 . 1 11 11 ILE HG22 H 1 0.766 0.000 . 2 . . . . . 8 ILE QG2 . 27663 1 91 . 1 . 1 11 11 ILE HG23 H 1 0.766 0.000 . 2 . . . . . 8 ILE QG2 . 27663 1 92 . 1 . 1 11 11 ILE HD11 H 1 0.149 0.000 . 2 . . . . . 8 ILE QD1 . 27663 1 93 . 1 . 1 11 11 ILE HD12 H 1 0.149 0.000 . 2 . . . . . 8 ILE QD1 . 27663 1 94 . 1 . 1 11 11 ILE HD13 H 1 0.149 0.000 . 2 . . . . . 8 ILE QD1 . 27663 1 95 . 1 . 1 11 11 ILE C C 13 179.212 0.000 . 1 . . . . . 8 ILE C . 27663 1 96 . 1 . 1 11 11 ILE CA C 13 66.049 0.000 . 1 . . . . . 8 ILE CA . 27663 1 97 . 1 . 1 11 11 ILE CB C 13 38.534 0.000 . 1 . . . . . 8 ILE CB . 27663 1 98 . 1 . 1 11 11 ILE CG1 C 13 30.187 0.000 . 1 . . . . . 8 ILE CG1 . 27663 1 99 . 1 . 1 11 11 ILE CG2 C 13 16.421 0.000 . 1 . . . . . 8 ILE CG2 . 27663 1 100 . 1 . 1 11 11 ILE CD1 C 13 12.511 0.000 . 1 . . . . . 8 ILE CD1 . 27663 1 101 . 1 . 1 11 11 ILE N N 15 119.838 0.000 . 1 . . . . . 8 ILE N . 27663 1 102 . 1 . 1 12 12 ASN H H 1 8.651 0.000 . 1 . . . . . 9 ASN HN . 27663 1 103 . 1 . 1 12 12 ASN HA H 1 4.408 0.000 . 1 . . . . . 9 ASN HA . 27663 1 104 . 1 . 1 12 12 ASN HB2 H 1 2.860 0.000 . 2 . . . . . 9 ASN QB . 27663 1 105 . 1 . 1 12 12 ASN HB3 H 1 2.860 0.000 . 2 . . . . . 9 ASN QB . 27663 1 106 . 1 . 1 12 12 ASN HD21 H 1 7.509 0.000 . 2 . . . . . 9 ASN HD21 . 27663 1 107 . 1 . 1 12 12 ASN HD22 H 1 6.878 0.000 . 2 . . . . . 9 ASN HD22 . 27663 1 108 . 1 . 1 12 12 ASN C C 13 177.653 0.000 . 1 . . . . . 9 ASN C . 27663 1 109 . 1 . 1 12 12 ASN CA C 13 55.891 0.000 . 1 . . . . . 9 ASN CA . 27663 1 110 . 1 . 1 12 12 ASN CB C 13 37.736 0.000 . 1 . . . . . 9 ASN CB . 27663 1 111 . 1 . 1 12 12 ASN N N 15 119.933 0.000 . 1 . . . . . 9 ASN N . 27663 1 112 . 1 . 1 12 12 ASN ND2 N 15 111.380 0.000 . 1 . . . . . 9 ASN ND2 . 27663 1 113 . 1 . 1 13 13 ASN H H 1 8.533 0.000 . 1 . . . . . 10 ASN HN . 27663 1 114 . 1 . 1 13 13 ASN HA H 1 4.439 0.000 . 1 . . . . . 10 ASN HA . 27663 1 115 . 1 . 1 13 13 ASN HB2 H 1 2.831 0.000 . 2 . . . . . 10 ASN HB2 . 27663 1 116 . 1 . 1 13 13 ASN HB3 H 1 2.970 0.000 . 2 . . . . . 10 ASN HB3 . 27663 1 117 . 1 . 1 13 13 ASN HD21 H 1 6.991 0.000 . 2 . . . . . 10 ASN HD21 . 27663 1 118 . 1 . 1 13 13 ASN HD22 H 1 7.543 0.000 . 2 . . . . . 10 ASN HD22 . 27663 1 119 . 1 . 1 13 13 ASN C C 13 177.845 0.000 . 1 . . . . . 10 ASN C . 27663 1 120 . 1 . 1 13 13 ASN CA C 13 56.679 0.000 . 1 . . . . . 10 ASN CA . 27663 1 121 . 1 . 1 13 13 ASN CB C 13 38.951 0.000 . 1 . . . . . 10 ASN CB . 27663 1 122 . 1 . 1 13 13 ASN N N 15 121.627 0.000 . 1 . . . . . 10 ASN N . 27663 1 123 . 1 . 1 13 13 ASN ND2 N 15 112.023 0.000 . 1 . . . . . 10 ASN ND2 . 27663 1 124 . 1 . 1 14 14 VAL H H 1 8.386 0.000 . 1 . . . . . 11 VAL HN . 27663 1 125 . 1 . 1 14 14 VAL HA H 1 3.890 0.000 . 1 . . . . . 11 VAL HA . 27663 1 126 . 1 . 1 14 14 VAL HB H 1 1.814 0.000 . 1 . . . . . 11 VAL HB . 27663 1 127 . 1 . 1 14 14 VAL HG11 H 1 0.449 0.000 . 2 . . . . . 11 VAL QQG . 27663 1 128 . 1 . 1 14 14 VAL HG12 H 1 0.449 0.000 . 2 . . . . . 11 VAL QQG . 27663 1 129 . 1 . 1 14 14 VAL HG13 H 1 0.449 0.000 . 2 . . . . . 11 VAL QQG . 27663 1 130 . 1 . 1 14 14 VAL HG21 H 1 0.449 0.000 . 2 . . . . . 11 VAL QQG . 27663 1 131 . 1 . 1 14 14 VAL HG22 H 1 0.449 0.000 . 2 . . . . . 11 VAL QQG . 27663 1 132 . 1 . 1 14 14 VAL HG23 H 1 0.449 0.000 . 2 . . . . . 11 VAL QQG . 27663 1 133 . 1 . 1 14 14 VAL C C 13 178.272 0.000 . 1 . . . . . 11 VAL C . 27663 1 134 . 1 . 1 14 14 VAL CA C 13 65.400 0.000 . 1 . . . . . 11 VAL CA . 27663 1 135 . 1 . 1 14 14 VAL CB C 13 31.194 0.000 . 1 . . . . . 11 VAL CB . 27663 1 136 . 1 . 1 14 14 VAL CG1 C 13 21.169 0.000 . 2 . . . . . 11 VAL CG1 . 27663 1 137 . 1 . 1 14 14 VAL N N 15 117.049 0.000 . 1 . . . . . 11 VAL N . 27663 1 138 . 1 . 1 15 15 THR H H 1 7.954 0.000 . 1 . . . . . 12 THR HN . 27663 1 139 . 1 . 1 15 15 THR HA H 1 4.167 0.000 . 1 . . . . . 12 THR HA . 27663 1 140 . 1 . 1 15 15 THR HB H 1 4.347 0.000 . 1 . . . . . 12 THR HB . 27663 1 141 . 1 . 1 15 15 THR HG21 H 1 1.269 0.000 . 2 . . . . . 12 THR QG2 . 27663 1 142 . 1 . 1 15 15 THR HG22 H 1 1.269 0.000 . 2 . . . . . 12 THR QG2 . 27663 1 143 . 1 . 1 15 15 THR HG23 H 1 1.269 0.000 . 2 . . . . . 12 THR QG2 . 27663 1 144 . 1 . 1 15 15 THR C C 13 177.248 0.000 . 1 . . . . . 12 THR C . 27663 1 145 . 1 . 1 15 15 THR CA C 13 66.385 0.000 . 1 . . . . . 12 THR CA . 27663 1 146 . 1 . 1 15 15 THR CB C 13 68.485 0.000 . 1 . . . . . 12 THR CB . 27663 1 147 . 1 . 1 15 15 THR CG2 C 13 20.829 0.000 . 1 . . . . . 12 THR CG2 . 27663 1 148 . 1 . 1 15 15 THR N N 15 115.999 0.000 . 1 . . . . . 12 THR N . 27663 1 149 . 1 . 1 16 16 SER H H 1 8.250 0.000 . 1 . . . . . 13 SER HN . 27663 1 150 . 1 . 1 16 16 SER HA H 1 4.244 0.000 . 1 . . . . . 13 SER HA . 27663 1 151 . 1 . 1 16 16 SER HB2 H 1 3.964 0.000 . 2 . . . . . 13 SER HB2 . 27663 1 152 . 1 . 1 16 16 SER HB3 H 1 4.016 0.000 . 2 . . . . . 13 SER HB3 . 27663 1 153 . 1 . 1 16 16 SER C C 13 175.860 0.000 . 1 . . . . . 13 SER C . 27663 1 154 . 1 . 1 16 16 SER CA C 13 61.360 0.000 . 1 . . . . . 13 SER CA . 27663 1 155 . 1 . 1 16 16 SER CB C 13 62.971 0.000 . 1 . . . . . 13 SER CB . 27663 1 156 . 1 . 1 16 16 SER N N 15 117.478 0.000 . 1 . . . . . 13 SER N . 27663 1 157 . 1 . 1 17 17 ASN H H 1 7.888 0.000 . 1 . . . . . 14 ASN HN . 27663 1 158 . 1 . 1 17 17 ASN HA H 1 4.791 0.000 . 1 . . . . . 14 ASN HA . 27663 1 159 . 1 . 1 17 17 ASN HB2 H 1 2.950 0.000 . 2 . . . . . 14 ASN QB . 27663 1 160 . 1 . 1 17 17 ASN HB3 H 1 2.950 0.000 . 2 . . . . . 14 ASN QB . 27663 1 161 . 1 . 1 17 17 ASN HD21 H 1 7.569 0.000 . 2 . . . . . 14 ASN HD21 . 27663 1 162 . 1 . 1 17 17 ASN HD22 H 1 6.928 0.000 . 2 . . . . . 14 ASN HD22 . 27663 1 163 . 1 . 1 17 17 ASN C C 13 175.924 0.000 . 1 . . . . . 14 ASN C . 27663 1 164 . 1 . 1 17 17 ASN CA C 13 53.872 0.000 . 1 . . . . . 14 ASN CA . 27663 1 165 . 1 . 1 17 17 ASN CB C 13 39.747 0.000 . 1 . . . . . 14 ASN CB . 27663 1 166 . 1 . 1 17 17 ASN N N 15 116.289 0.000 . 1 . . . . . 14 ASN N . 27663 1 167 . 1 . 1 17 17 ASN ND2 N 15 114.011 0.000 . 1 . . . . . 14 ASN ND2 . 27663 1 168 . 1 . 1 18 18 GLY H H 1 7.977 0.000 . 1 . . . . . 14 GLY H . 27663 1 169 . 1 . 1 18 18 GLY HA2 H 1 3.751 0.000 . 2 . . . . . 15 GLY HA2 . 27663 1 170 . 1 . 1 18 18 GLY HA3 H 1 4.263 0.000 . 2 . . . . . 15 GLY HA3 . 27663 1 171 . 1 . 1 18 18 GLY C C 13 173.981 0.000 . 1 . . . . . 15 GLY C . 27663 1 172 . 1 . 1 18 18 GLY CA C 13 46.382 0.000 . 1 . . . . . 15 GLY CA . 27663 1 173 . 1 . 1 18 18 GLY N N 15 108.922 0.000 . 1 . . . . . 15 GLY N . 27663 1 174 . 1 . 1 19 19 GLY H H 1 8.415 0.000 . 1 . . . . . 16 GLY H . 27663 1 175 . 1 . 1 19 19 GLY HA2 H 1 3.309 0.000 . 2 . . . . . 16 GLY HA2 . 27663 1 176 . 1 . 1 19 19 GLY HA3 H 1 4.932 0.000 . 2 . . . . . 16 GLY HA3 . 27663 1 177 . 1 . 1 19 19 GLY C C 13 170.927 0.000 . 1 . . . . . 16 GLY C . 27663 1 178 . 1 . 1 19 19 GLY CA C 13 44.115 0.000 . 1 . . . . . 16 GLY CA . 27663 1 179 . 1 . 1 19 19 GLY N N 15 109.142 0.000 . 1 . . . . . 16 GLY N . 27663 1 180 . 1 . 1 20 20 TYR H H 1 8.418 0.000 . 1 . . . . . 17 TYR HN . 27663 1 181 . 1 . 1 20 20 TYR HA H 1 4.492 0.000 . 1 . . . . . 17 TYR HA . 27663 1 182 . 1 . 1 20 20 TYR HB2 H 1 2.761 0.000 . 2 . . . . . 17 TYR HB2 . 27663 1 183 . 1 . 1 20 20 TYR HB3 H 1 2.869 0.000 . 2 . . . . . 17 TYR HB3 . 27663 1 184 . 1 . 1 20 20 TYR HD1 H 1 7.074 0.000 . 3 . . . . . 17 TYR QD . 27663 1 185 . 1 . 1 20 20 TYR HD2 H 1 7.074 0.000 . 3 . . . . . 17 TYR QD . 27663 1 186 . 1 . 1 20 20 TYR HE1 H 1 6.734 0.000 . 3 . . . . . 17 TYR QE . 27663 1 187 . 1 . 1 20 20 TYR HE2 H 1 6.734 0.000 . 3 . . . . . 17 TYR QE . 27663 1 188 . 1 . 1 20 20 TYR C C 13 173.788 0.000 . 1 . . . . . 17 TYR C . 27663 1 189 . 1 . 1 20 20 TYR CA C 13 58.355 0.000 . 1 . . . . . 17 TYR CA . 27663 1 190 . 1 . 1 20 20 TYR CB C 13 40.914 0.000 . 1 . . . . . 17 TYR CB . 27663 1 191 . 1 . 1 20 20 TYR CD1 C 13 133.757 0.000 . 3 . . . . . 17 TYR CD1 . 27663 1 192 . 1 . 1 20 20 TYR CE1 C 13 118.147 0.000 . 3 . . . . . 17 TYR CE1 . 27663 1 193 . 1 . 1 20 20 TYR N N 15 119.857 0.000 . 1 . . . . . 17 TYR N . 27663 1 194 . 1 . 1 21 21 HIS H H 1 9.259 0.000 . 1 . . . . . 18 HIS HN . 27663 1 195 . 1 . 1 21 21 HIS HA H 1 3.855 0.000 . 1 . . . . . 18 HIS HA . 27663 1 196 . 1 . 1 21 21 HIS HB2 H 1 3.277 0.000 . 2 . . . . . 18 HIS QB . 27663 1 197 . 1 . 1 21 21 HIS HB3 H 1 3.277 0.000 . 2 . . . . . 18 HIS QB . 27663 1 198 . 1 . 1 21 21 HIS HD2 H 1 5.830 0.000 . 1 . . . . . 18 HIS HD2 . 27663 1 199 . 1 . 1 21 21 HIS C C 13 175.433 0.000 . 1 . . . . . 18 HIS C . 27663 1 200 . 1 . 1 21 21 HIS CA C 13 57.615 0.000 . 1 . . . . . 18 HIS CA . 27663 1 201 . 1 . 1 21 21 HIS CB C 13 27.362 0.000 . 1 . . . . . 18 HIS CB . 27663 1 202 . 1 . 1 21 21 HIS CD2 C 13 118.902 0.000 . 1 . . . . . 18 HIS CD2 . 27663 1 203 . 1 . 1 21 21 HIS N N 15 126.478 0.000 . 1 . . . . . 18 HIS N . 27663 1 204 . 1 . 1 22 22 SER H H 1 8.239 0.000 . 1 . . . . . 19 SER HN . 27663 1 205 . 1 . 1 22 22 SER HA H 1 4.182 0.000 . 1 . . . . . 19 SER HA . 27663 1 206 . 1 . 1 22 22 SER HB2 H 1 3.149 0.000 . 2 . . . . . 19 SER HB2 . 27663 1 207 . 1 . 1 22 22 SER HB3 H 1 2.925 0.000 . 2 . . . . . 19 SER HB3 . 27663 1 208 . 1 . 1 22 22 SER C C 13 172.657 0.000 . 1 . . . . . 19 SER C . 27663 1 209 . 1 . 1 22 22 SER CA C 13 60.325 0.000 . 1 . . . . . 19 SER CA . 27663 1 210 . 1 . 1 22 22 SER CB C 13 62.617 0.000 . 1 . . . . . 19 SER CB . 27663 1 211 . 1 . 1 22 22 SER N N 15 117.367 0.000 . 1 . . . . . 19 SER N . 27663 1 212 . 1 . 1 23 23 TRP H H 1 8.568 0.000 . 1 . . . . . 20 TRP HN . 27663 1 213 . 1 . 1 23 23 TRP HA H 1 4.391 0.000 . 1 . . . . . 20 TRP HA . 27663 1 214 . 1 . 1 23 23 TRP HB2 H 1 3.749 0.000 . 2 . . . . . 20 TRP HB2 . 27663 1 215 . 1 . 1 23 23 TRP HB3 H 1 3.253 0.000 . 2 . . . . . 20 TRP HB3 . 27663 1 216 . 1 . 1 23 23 TRP HD1 H 1 7.590 0.000 . 1 . . . . . 20 TRP HD1 . 27663 1 217 . 1 . 1 23 23 TRP HE1 H 1 10.454 0.000 . 1 . . . . . 20 TRP HE1 . 27663 1 218 . 1 . 1 23 23 TRP HE3 H 1 7.280 0.000 . 1 . . . . . 20 TRP HE3 . 27663 1 219 . 1 . 1 23 23 TRP HZ2 H 1 7.391 0.000 . 4 . . . . . 20 TRP HZ2 . 27663 1 220 . 1 . 1 23 23 TRP HZ3 H 1 7.102 0.000 . 4 . . . . . 20 TRP HZ3 . 27663 1 221 . 1 . 1 23 23 TRP HH2 H 1 7.594 0.000 . 1 . . . . . 20 TRP HH2 . 27663 1 222 . 1 . 1 23 23 TRP C C 13 176.308 0.000 . 1 . . . . . 20 TRP C . 27663 1 223 . 1 . 1 23 23 TRP CA C 13 56.630 0.000 . 1 . . . . . 20 TRP CA . 27663 1 224 . 1 . 1 23 23 TRP CB C 13 29.699 0.000 . 1 . . . . . 20 TRP CB . 27663 1 225 . 1 . 1 23 23 TRP CD1 C 13 127.949 0.000 . 1 . . . . . 20 TRP CD1 . 27663 1 226 . 1 . 1 23 23 TRP CE3 C 13 121.454 0.000 . 1 . . . . . 20 TRP CE3 . 27663 1 227 . 1 . 1 23 23 TRP CZ2 C 13 113.864 0.000 . 4 . . . . . 20 TRP CZ2 . 27663 1 228 . 1 . 1 23 23 TRP CZ3 C 13 117.679 0.000 . 4 . . . . . 20 TRP CZ3 . 27663 1 229 . 1 . 1 23 23 TRP CH2 C 13 123.841 0.000 . 1 . . . . . 20 TRP CH2 . 27663 1 230 . 1 . 1 23 23 TRP N N 15 120.598 0.000 . 1 . . . . . 20 TRP N . 27663 1 231 . 1 . 1 23 23 TRP NE1 N 15 131.511 0.000 . 1 . . . . . 20 TRP NE1 . 27663 1 232 . 1 . 1 24 24 HIS H H 1 8.935 0.000 . 1 . . . . . 21 HIS HN . 27663 1 233 . 1 . 1 24 24 HIS HA H 1 5.219 0.000 . 1 . . . . . 21 HIS HA . 27663 1 234 . 1 . 1 24 24 HIS HB2 H 1 3.482 0.000 . 2 . . . . . 21 HIS QB . 27663 1 235 . 1 . 1 24 24 HIS HB3 H 1 3.482 0.000 . 2 . . . . . 21 HIS QB . 27663 1 236 . 1 . 1 24 24 HIS HD1 H 1 9.846 0.000 . 1 . . . . . 21 HIS HD1 . 27663 1 237 . 1 . 1 24 24 HIS HD2 H 1 7.364 0.000 . 1 . . . . . 21 HIS HD2 . 27663 1 238 . 1 . 1 24 24 HIS C C 13 174.963 0.000 . 1 . . . . . 21 HIS C . 27663 1 239 . 1 . 1 24 24 HIS CA C 13 54.462 0.000 . 1 . . . . . 21 HIS CA . 27663 1 240 . 1 . 1 24 24 HIS CB C 13 31.287 0.000 . 1 . . . . . 21 HIS CB . 27663 1 241 . 1 . 1 24 24 HIS CD2 C 13 120.974 0.000 . 1 . . . . . 21 HIS CD2 . 27663 1 242 . 1 . 1 24 24 HIS N N 15 122.417 0.000 . 1 . . . . . 21 HIS N . 27663 1 243 . 1 . 1 25 25 LEU H H 1 8.014 0.000 . 1 . . . . . 22 LEU HN . 27663 1 244 . 1 . 1 25 25 LEU HA H 1 4.883 0.000 . 1 . . . . . 22 LEU HA . 27663 1 245 . 1 . 1 25 25 LEU HB2 H 1 1.747 0.000 . 2 . . . . . 22 LEU HB2 . 27663 1 246 . 1 . 1 25 25 LEU HB3 H 1 1.121 0.000 . 2 . . . . . 22 LEU HB3 . 27663 1 247 . 1 . 1 25 25 LEU HG H 1 1.589 0.000 . 1 . . . . . 22 LEU HG . 27663 1 248 . 1 . 1 25 25 LEU HD11 H 1 1.115 0.000 . 2 . . . . . 22 LEU QD1 . 27663 1 249 . 1 . 1 25 25 LEU HD12 H 1 1.115 0.000 . 2 . . . . . 22 LEU QD1 . 27663 1 250 . 1 . 1 25 25 LEU HD13 H 1 1.115 0.000 . 2 . . . . . 22 LEU QD1 . 27663 1 251 . 1 . 1 25 25 LEU HD21 H 1 1.171 0.000 . 2 . . . . . 22 LEU QD2 . 27663 1 252 . 1 . 1 25 25 LEU HD22 H 1 1.171 0.000 . 2 . . . . . 22 LEU QD2 . 27663 1 253 . 1 . 1 25 25 LEU HD23 H 1 1.171 0.000 . 2 . . . . . 22 LEU QD2 . 27663 1 254 . 1 . 1 25 25 LEU C C 13 176.244 0.000 . 1 . . . . . 22 LEU C . 27663 1 255 . 1 . 1 25 25 LEU CA C 13 55.940 0.000 . 1 . . . . . 22 LEU CA . 27663 1 256 . 1 . 1 25 25 LEU CB C 13 43.344 0.000 . 1 . . . . . 22 LEU CB . 27663 1 257 . 1 . 1 25 25 LEU CG C 13 26.996 0.000 . 1 . . . . . 22 LEU CG . 27663 1 258 . 1 . 1 25 25 LEU CD1 C 13 26.899 0.000 . 2 . . . . . 22 LEU CD1 . 27663 1 259 . 1 . 1 25 25 LEU CD2 C 13 24.472 0.000 . 2 . . . . . 22 LEU CD2 . 27663 1 260 . 1 . 1 25 25 LEU N N 15 124.856 0.000 . 1 . . . . . 22 LEU N . 27663 1 261 . 1 . 1 26 26 VAL H H 1 8.085 0.000 . 1 . . . . . 23 VAL HN . 27663 1 262 . 1 . 1 26 26 VAL HA H 1 4.600 0.000 . 1 . . . . . 23 VAL HA . 27663 1 263 . 1 . 1 26 26 VAL HB H 1 2.181 0.000 . 1 . . . . . 23 VAL HB . 27663 1 264 . 1 . 1 26 26 VAL HG11 H 1 1.025 0.000 . 2 . . . . . 23 VAL QG1 . 27663 1 265 . 1 . 1 26 26 VAL HG12 H 1 1.025 0.000 . 2 . . . . . 23 VAL QG1 . 27663 1 266 . 1 . 1 26 26 VAL HG13 H 1 1.025 0.000 . 2 . . . . . 23 VAL QG1 . 27663 1 267 . 1 . 1 26 26 VAL HG21 H 1 0.773 0.000 . 2 . . . . . 23 VAL QG2 . 27663 1 268 . 1 . 1 26 26 VAL HG22 H 1 0.773 0.000 . 2 . . . . . 23 VAL QG2 . 27663 1 269 . 1 . 1 26 26 VAL HG23 H 1 0.773 0.000 . 2 . . . . . 23 VAL QG2 . 27663 1 270 . 1 . 1 26 26 VAL C C 13 172.763 0.000 . 1 . . . . . 23 VAL C . 27663 1 271 . 1 . 1 26 26 VAL CA C 13 59.980 0.000 . 1 . . . . . 23 VAL CA . 27663 1 272 . 1 . 1 26 26 VAL CB C 13 35.680 0.000 . 1 . . . . . 23 VAL CB . 27663 1 273 . 1 . 1 26 26 VAL CG1 C 13 23.401 0.000 . 2 . . . . . 23 VAL CG1 . 27663 1 274 . 1 . 1 26 26 VAL CG2 C 13 19.957 0.000 . 2 . . . . . 23 VAL CG2 . 27663 1 275 . 1 . 1 26 26 VAL N N 15 121.660 0.000 . 1 . . . . . 23 VAL N . 27663 1 276 . 1 . 1 27 27 SER H H 1 8.048 0.000 . 1 . . . . . 24 SER HN . 27663 1 277 . 1 . 1 27 27 SER HA H 1 4.942 0.000 . 1 . . . . . 24 SER HA . 27663 1 278 . 1 . 1 27 27 SER HB2 H 1 3.807 0.000 . 2 . . . . . 24 SER QB . 27663 1 279 . 1 . 1 27 27 SER HB3 H 1 3.807 0.000 . 2 . . . . . 24 SER QB . 27663 1 280 . 1 . 1 27 27 SER C C 13 173.511 0.000 . 1 . . . . . 24 SER C . 27663 1 281 . 1 . 1 27 27 SER CA C 13 56.630 0.000 . 1 . . . . . 24 SER CA . 27663 1 282 . 1 . 1 27 27 SER CB C 13 66.148 0.000 . 1 . . . . . 24 SER CB . 27663 1 283 . 1 . 1 27 27 SER N N 15 111.311 0.000 . 1 . . . . . 24 SER N . 27663 1 284 . 1 . 1 28 28 GLY H H 1 8.702 0.000 . 1 . . . . . 25 GLY H . 27663 1 285 . 1 . 1 28 28 GLY HA2 H 1 3.787 0.000 . 2 . . . . . 25 GLY HA2 . 27663 1 286 . 1 . 1 28 28 GLY HA3 H 1 4.612 0.000 . 2 . . . . . 25 GLY HA3 . 27663 1 287 . 1 . 1 28 28 GLY C C 13 172.464 0.000 . 1 . . . . . 25 GLY C . 27663 1 288 . 1 . 1 28 28 GLY CA C 13 43.573 0.000 . 1 . . . . . 25 GLY CA . 27663 1 289 . 1 . 1 28 28 GLY N N 15 110.318 0.000 . 1 . . . . . 25 GLY N . 27663 1 290 . 1 . 1 29 29 ASP H H 1 8.319 0.000 . 1 . . . . . 26 ASP HN . 27663 1 291 . 1 . 1 29 29 ASP HA H 1 5.246 0.000 . 1 . . . . . 26 ASP HA . 27663 1 292 . 1 . 1 29 29 ASP HB2 H 1 2.512 0.000 . 2 . . . . . 26 ASP HB2 . 27663 1 293 . 1 . 1 29 29 ASP HB3 H 1 2.418 0.000 . 2 . . . . . 26 ASP HB3 . 27663 1 294 . 1 . 1 29 29 ASP C C 13 176.159 0.000 . 1 . . . . . 26 ASP C . 27663 1 295 . 1 . 1 29 29 ASP CA C 13 53.772 0.000 . 1 . . . . . 26 ASP CA . 27663 1 296 . 1 . 1 29 29 ASP CB C 13 42.877 0.000 . 1 . . . . . 26 ASP CB . 27663 1 297 . 1 . 1 29 29 ASP N N 15 119.226 0.000 . 1 . . . . . 26 ASP N . 27663 1 298 . 1 . 1 30 30 LEU H H 1 9.192 0.000 . 1 . . . . . 27 LEU HN . 27663 1 299 . 1 . 1 30 30 LEU HA H 1 4.579 0.000 . 1 . . . . . 27 LEU HA . 27663 1 300 . 1 . 1 30 30 LEU HB2 H 1 1.698 0.000 . 2 . . . . . 27 LEU HB2 . 27663 1 301 . 1 . 1 30 30 LEU HB3 H 1 1.152 0.000 . 2 . . . . . 27 LEU HB3 . 27663 1 302 . 1 . 1 30 30 LEU HG H 1 1.427 0.000 . 1 . . . . . 27 LEU HG . 27663 1 303 . 1 . 1 30 30 LEU HD11 H 1 0.891 0.000 . 2 . . . . . 27 LEU QD1 . 27663 1 304 . 1 . 1 30 30 LEU HD12 H 1 0.891 0.000 . 2 . . . . . 27 LEU QD1 . 27663 1 305 . 1 . 1 30 30 LEU HD13 H 1 0.891 0.000 . 2 . . . . . 27 LEU QD1 . 27663 1 306 . 1 . 1 30 30 LEU HD21 H 1 0.764 0.000 . 2 . . . . . 27 LEU QD2 . 27663 1 307 . 1 . 1 30 30 LEU HD22 H 1 0.764 0.000 . 2 . . . . . 27 LEU QD2 . 27663 1 308 . 1 . 1 30 30 LEU HD23 H 1 0.764 0.000 . 2 . . . . . 27 LEU QD2 . 27663 1 309 . 1 . 1 30 30 LEU C C 13 173.981 0.000 . 1 . . . . . 27 LEU C . 27663 1 310 . 1 . 1 30 30 LEU CA C 13 54.068 0.000 . 1 . . . . . 27 LEU CA . 27663 1 311 . 1 . 1 30 30 LEU CB C 13 45.774 0.000 . 1 . . . . . 27 LEU CB . 27663 1 312 . 1 . 1 30 30 LEU CG C 13 27.503 0.000 . 1 . . . . . 27 LEU CG . 27663 1 313 . 1 . 1 30 30 LEU CD1 C 13 23.584 0.000 . 2 . . . . . 27 LEU CD1 . 27663 1 314 . 1 . 1 30 30 LEU CD2 C 13 26.098 0.000 . 2 . . . . . 27 LEU CD2 . 27663 1 315 . 1 . 1 30 30 LEU N N 15 125.280 0.000 . 1 . . . . . 27 LEU N . 27663 1 316 . 1 . 1 31 31 ILE H H 1 8.702 0.000 . 1 . . . . . 28 ILE HN . 27663 1 317 . 1 . 1 31 31 ILE HA H 1 4.989 0.000 . 1 . . . . . 28 ILE HA . 27663 1 318 . 1 . 1 31 31 ILE HB H 1 1.756 0.000 . 1 . . . . . 28 ILE HB . 27663 1 319 . 1 . 1 31 31 ILE HG12 H 1 1.471 0.000 . 2 . . . . . 28 ILE HG12 . 27663 1 320 . 1 . 1 31 31 ILE HG13 H 1 1.011 0.000 . 2 . . . . . 28 ILE HG13 . 27663 1 321 . 1 . 1 31 31 ILE HG21 H 1 0.664 0.000 . 2 . . . . . 28 ILE QG2 . 27663 1 322 . 1 . 1 31 31 ILE HG22 H 1 0.664 0.000 . 2 . . . . . 28 ILE QG2 . 27663 1 323 . 1 . 1 31 31 ILE HG23 H 1 0.664 0.000 . 2 . . . . . 28 ILE QG2 . 27663 1 324 . 1 . 1 31 31 ILE HD11 H 1 0.796 0.000 . 2 . . . . . 28 ILE QD1 . 27663 1 325 . 1 . 1 31 31 ILE HD12 H 1 0.796 0.000 . 2 . . . . . 28 ILE QD1 . 27663 1 326 . 1 . 1 31 31 ILE HD13 H 1 0.796 0.000 . 2 . . . . . 28 ILE QD1 . 27663 1 327 . 1 . 1 31 31 ILE C C 13 176.671 0.000 . 1 . . . . . 28 ILE C . 27663 1 328 . 1 . 1 31 31 ILE CA C 13 59.686 0.000 . 1 . . . . . 28 ILE CA . 27663 1 329 . 1 . 1 31 31 ILE CB C 13 37.498 0.000 . 1 . . . . . 28 ILE CB . 27663 1 330 . 1 . 1 31 31 ILE CG1 C 13 28.107 0.000 . 1 . . . . . 28 ILE CG1 . 27663 1 331 . 1 . 1 31 31 ILE CG2 C 13 17.363 0.000 . 2 . . . . . 28 ILE CG2 . 27663 1 332 . 1 . 1 31 31 ILE CD1 C 13 12.685 0.000 . 2 . . . . . 28 ILE CD1 . 27663 1 333 . 1 . 1 31 31 ILE N N 15 128.322 0.000 . 1 . . . . . 28 ILE N . 27663 1 334 . 1 . 1 32 32 VAL H H 1 8.788 0.000 . 1 . . . . . 29 VAL HN . 27663 1 335 . 1 . 1 32 32 VAL HA H 1 4.215 0.000 . 1 . . . . . 29 VAL HA . 27663 1 336 . 1 . 1 32 32 VAL HB H 1 2.014 0.000 . 1 . . . . . 29 VAL HB . 27663 1 337 . 1 . 1 32 32 VAL HG11 H 1 0.723 0.000 . 2 . . . . . 29 VAL QG1 . 27663 1 338 . 1 . 1 32 32 VAL HG12 H 1 0.723 0.000 . 2 . . . . . 29 VAL QG1 . 27663 1 339 . 1 . 1 32 32 VAL HG13 H 1 0.723 0.000 . 2 . . . . . 29 VAL QG1 . 27663 1 340 . 1 . 1 32 32 VAL HG21 H 1 0.808 0.000 . 2 . . . . . 29 VAL QG2 . 27663 1 341 . 1 . 1 32 32 VAL HG22 H 1 0.808 0.000 . 2 . . . . . 29 VAL QG2 . 27663 1 342 . 1 . 1 32 32 VAL HG23 H 1 0.808 0.000 . 2 . . . . . 29 VAL QG2 . 27663 1 343 . 1 . 1 32 32 VAL C C 13 176.436 0.000 . 1 . . . . . 29 VAL C . 27663 1 344 . 1 . 1 32 32 VAL CA C 13 61.458 0.000 . 1 . . . . . 29 VAL CA . 27663 1 345 . 1 . 1 32 32 VAL CB C 13 33.984 0.000 . 1 . . . . . 29 VAL CB . 27663 1 346 . 1 . 1 32 32 VAL CG1 C 13 20.744 0.000 . 2 . . . . . 29 VAL CG1 . 27663 1 347 . 1 . 1 32 32 VAL CG2 C 13 21.436 0.000 . 2 . . . . . 29 VAL CG2 . 27663 1 348 . 1 . 1 32 32 VAL N N 15 127.954 0.000 . 1 . . . . . 29 VAL N . 27663 1 349 . 1 . 1 33 33 LYS H H 1 9.671 0.000 . 1 . . . . . 30 LYS HN . 27663 1 350 . 1 . 1 33 33 LYS HA H 1 3.787 0.000 . 1 . . . . . 30 LYS HA . 27663 1 351 . 1 . 1 33 33 LYS HB2 H 1 1.999 0.000 . 2 . . . . . 30 LYS HB2 . 27663 1 352 . 1 . 1 33 33 LYS HB3 H 1 1.856 0.000 . 2 . . . . . 30 LYS HB3 . 27663 1 353 . 1 . 1 33 33 LYS HG2 H 1 1.551 0.000 . 4 . . . . . 30 LYS HG2 . 27663 1 354 . 1 . 1 33 33 LYS HG3 H 1 1.472 0.000 . 4 . . . . . 30 LYS HG3 . 27663 1 355 . 1 . 1 33 33 LYS HD2 H 1 1.758 0.000 . 4 . . . . . 30 LYS QD . 27663 1 356 . 1 . 1 33 33 LYS HD3 H 1 1.758 0.000 . 4 . . . . . 30 LYS QD . 27663 1 357 . 1 . 1 33 33 LYS HE2 H 1 3.077 0.000 . 2 . . . . . 30 LYS QE . 27663 1 358 . 1 . 1 33 33 LYS HE3 H 1 3.077 0.000 . 2 . . . . . 30 LYS QE . 27663 1 359 . 1 . 1 33 33 LYS C C 13 174.707 0.000 . 1 . . . . . 30 LYS C . 27663 1 360 . 1 . 1 33 33 LYS CA C 13 57.589 0.000 . 1 . . . . . 30 LYS CA . 27663 1 361 . 1 . 1 33 33 LYS CB C 13 30.219 0.000 . 1 . . . . . 30 LYS CB . 27663 1 362 . 1 . 1 33 33 LYS CG C 13 25.565 0.000 . 4 . . . . . 30 LYS CG . 27663 1 363 . 1 . 1 33 33 LYS CD C 13 29.075 0.000 . 4 . . . . . 30 LYS CD . 27663 1 364 . 1 . 1 33 33 LYS CE C 13 42.317 0.000 . 1 . . . . . 30 LYS CE . 27663 1 365 . 1 . 1 33 33 LYS N N 15 130.424 0.000 . 1 . . . . . 30 LYS N . 27663 1 366 . 1 . 1 34 34 ASP H H 1 8.305 0.000 . 1 . . . . . 31 ASP HN . 27663 1 367 . 1 . 1 34 34 ASP HA H 1 4.075 0.000 . 1 . . . . . 31 ASP HA . 27663 1 368 . 1 . 1 34 34 ASP HB2 H 1 2.805 0.000 . 2 . . . . . 31 ASP HB2 . 27663 1 369 . 1 . 1 34 34 ASP HB3 H 1 2.888 0.000 . 2 . . . . . 31 ASP HB3 . 27663 1 370 . 1 . 1 34 34 ASP C C 13 174.429 0.000 . 1 . . . . . 31 ASP C . 27663 1 371 . 1 . 1 34 34 ASP CA C 13 55.557 0.000 . 1 . . . . . 31 ASP CA . 27663 1 372 . 1 . 1 34 34 ASP CB C 13 39.837 0.000 . 1 . . . . . 31 ASP CB . 27663 1 373 . 1 . 1 34 34 ASP N N 15 110.838 0.000 . 1 . . . . . 31 ASP N . 27663 1 374 . 1 . 1 35 35 VAL H H 1 7.685 0.000 . 1 . . . . . 32 VAL HN . 27663 1 375 . 1 . 1 35 35 VAL HA H 1 3.858 0.000 . 1 . . . . . 32 VAL HA . 27663 1 376 . 1 . 1 35 35 VAL HB H 1 1.739 0.000 . 1 . . . . . 32 VAL HB . 27663 1 377 . 1 . 1 35 35 VAL HG11 H 1 0.795 0.000 . 2 . . . . . 32 VAL QG1 . 27663 1 378 . 1 . 1 35 35 VAL HG12 H 1 0.795 0.000 . 2 . . . . . 32 VAL QG1 . 27663 1 379 . 1 . 1 35 35 VAL HG13 H 1 0.795 0.000 . 2 . . . . . 32 VAL QG1 . 27663 1 380 . 1 . 1 35 35 VAL HG21 H 1 0.039 0.000 . 2 . . . . . 32 VAL QG2 . 27663 1 381 . 1 . 1 35 35 VAL HG22 H 1 0.039 0.000 . 2 . . . . . 32 VAL QG2 . 27663 1 382 . 1 . 1 35 35 VAL HG23 H 1 0.039 0.000 . 2 . . . . . 32 VAL QG2 . 27663 1 383 . 1 . 1 35 35 VAL C C 13 172.678 0.000 . 1 . . . . . 32 VAL C . 27663 1 384 . 1 . 1 35 35 VAL CA C 13 61.661 0.000 . 1 . . . . . 32 VAL CA . 27663 1 385 . 1 . 1 35 35 VAL CB C 13 33.422 0.000 . 1 . . . . . 32 VAL CB . 27663 1 386 . 1 . 1 35 35 VAL CG1 C 13 21.351 0.000 . 2 . . . . . 32 VAL CG1 . 27663 1 387 . 1 . 1 35 35 VAL CG2 C 13 20.311 0.000 . 2 . . . . . 32 VAL CG2 . 27663 1 388 . 1 . 1 35 35 VAL N N 15 122.717 0.000 . 1 . . . . . 32 VAL N . 27663 1 389 . 1 . 1 36 36 CYS H H 1 8.059 0.000 . 1 . . . . . 33 CYS HN . 27663 1 390 . 1 . 1 36 36 CYS HA H 1 4.529 0.000 . 1 . . . . . 33 CYS HA . 27663 1 391 . 1 . 1 36 36 CYS HB2 H 1 2.475 0.000 . 2 . . . . . 33 CYS HB2 . 27663 1 392 . 1 . 1 36 36 CYS HB3 H 1 2.724 0.000 . 2 . . . . . 33 CYS HB3 . 27663 1 393 . 1 . 1 36 36 CYS C C 13 173.212 0.000 . 1 . . . . . 33 CYS C . 27663 1 394 . 1 . 1 36 36 CYS CA C 13 57.597 0.000 . 1 . . . . . 33 CYS CA . 27663 1 395 . 1 . 1 36 36 CYS CB C 13 27.097 0.000 . 1 . . . . . 33 CYS CB . 27663 1 396 . 1 . 1 36 36 CYS N N 15 124.577 0.000 . 1 . . . . . 33 CYS N . 27663 1 397 . 1 . 1 37 37 TYR H H 1 9.176 0.000 . 1 . . . . . 34 TYR HN . 27663 1 398 . 1 . 1 37 37 TYR HA H 1 4.389 0.000 . 1 . . . . . 34 TYR HA . 27663 1 399 . 1 . 1 37 37 TYR HB2 H 1 2.739 0.000 . 2 . . . . . 34 TYR HB2 . 27663 1 400 . 1 . 1 37 37 TYR HB3 H 1 2.481 0.000 . 2 . . . . . 34 TYR HB3 . 27663 1 401 . 1 . 1 37 37 TYR HD1 H 1 6.498 0.000 . 3 . . . . . 34 TYR QD . 27663 1 402 . 1 . 1 37 37 TYR HD2 H 1 6.498 0.000 . 3 . . . . . 34 TYR QD . 27663 1 403 . 1 . 1 37 37 TYR HE1 H 1 5.572 0.000 . 3 . . . . . 34 TYR QE . 27663 1 404 . 1 . 1 37 37 TYR HE2 H 1 5.572 0.000 . 3 . . . . . 34 TYR QE . 27663 1 405 . 1 . 1 37 37 TYR C C 13 174.365 0.000 . 1 . . . . . 34 TYR C . 27663 1 406 . 1 . 1 37 37 TYR CA C 13 56.433 0.000 . 1 . . . . . 34 TYR CA . 27663 1 407 . 1 . 1 37 37 TYR CB C 13 41.755 0.000 . 1 . . . . . 34 TYR CB . 27663 1 408 . 1 . 1 37 37 TYR CD1 C 13 132.761 0.000 . 3 . . . . . 34 TYR CD1 . 27663 1 409 . 1 . 1 37 37 TYR CE1 C 13 116.857 0.000 . 3 . . . . . 34 TYR CE1 . 27663 1 410 . 1 . 1 37 37 TYR N N 15 128.362 0.000 . 1 . . . . . 34 TYR N . 27663 1 411 . 1 . 1 38 38 LYS H H 1 8.475 0.000 . 1 . . . . . 35 LYS HN . 27663 1 412 . 1 . 1 38 38 LYS HA H 1 4.683 0.000 . 1 . . . . . 35 LYS HA . 27663 1 413 . 1 . 1 38 38 LYS HB2 H 1 1.285 0.000 . 2 . . . . . 35 LYS HB2 . 27663 1 414 . 1 . 1 38 38 LYS HB3 H 1 0.704 0.000 . 2 . . . . . 35 LYS HB3 . 27663 1 415 . 1 . 1 38 38 LYS HG2 H 1 1.310 0.000 . 4 . . . . . 35 LYS QG . 27663 1 416 . 1 . 1 38 38 LYS HG3 H 1 1.310 0.000 . 4 . . . . . 35 LYS QG . 27663 1 417 . 1 . 1 38 38 LYS HD2 H 1 1.626 0.000 . 4 . . . . . 35 LYS HD2 . 27663 1 418 . 1 . 1 38 38 LYS HD3 H 1 1.553 0.000 . 4 . . . . . 35 LYS HD3 . 27663 1 419 . 1 . 1 38 38 LYS HE2 H 1 2.907 0.000 . 2 . . . . . 35 LYS HE2 . 27663 1 420 . 1 . 1 38 38 LYS HE3 H 1 2.992 0.000 . 2 . . . . . 35 LYS HE3 . 27663 1 421 . 1 . 1 38 38 LYS C C 13 176.756 0.000 . 1 . . . . . 35 LYS C . 27663 1 422 . 1 . 1 38 38 LYS CA C 13 54.363 0.000 . 1 . . . . . 35 LYS CA . 27663 1 423 . 1 . 1 38 38 LYS CB C 13 31.502 0.000 . 1 . . . . . 35 LYS CB . 27663 1 424 . 1 . 1 38 38 LYS CG C 13 24.124 0.000 . 4 . . . . . 35 LYS CG . 27663 1 425 . 1 . 1 38 38 LYS CD C 13 28.196 0.000 . 4 . . . . . 35 LYS CD . 27663 1 426 . 1 . 1 38 38 LYS CE C 13 42.057 0.000 . 1 . . . . . 35 LYS CE . 27663 1 427 . 1 . 1 38 38 LYS N N 15 119.531 0.000 . 1 . . . . . 35 LYS N . 27663 1 428 . 1 . 1 39 39 LYS H H 1 8.860 0.000 . 1 . . . . . 36 LYS HN . 27663 1 429 . 1 . 1 39 39 LYS HA H 1 4.140 0.000 . 1 . . . . . 36 LYS HA . 27663 1 430 . 1 . 1 39 39 LYS HB2 H 1 1.502 0.000 . 2 . . . . . 36 LYS QB . 27663 1 431 . 1 . 1 39 39 LYS HB3 H 1 1.502 0.000 . 2 . . . . . 36 LYS QB . 27663 1 432 . 1 . 1 39 39 LYS HG2 H 1 1.129 0.000 . 4 . . . . . 36 LYS HG2 . 27663 1 433 . 1 . 1 39 39 LYS HG3 H 1 1.369 0.000 . 4 . . . . . 36 LYS HG3 . 27663 1 434 . 1 . 1 39 39 LYS HD2 H 1 1.499 0.000 . 4 . . . . . 36 LYS HD2 . 27663 1 435 . 1 . 1 39 39 LYS HD3 H 1 1.431 0.000 . 4 . . . . . 36 LYS HD3 . 27663 1 436 . 1 . 1 39 39 LYS HE2 H 1 2.777 0.000 . 2 . . . . . 36 LYS HE2 . 27663 1 437 . 1 . 1 39 39 LYS HE3 H 1 2.693 0.000 . 2 . . . . . 36 LYS HE3 . 27663 1 438 . 1 . 1 39 39 LYS C C 13 175.304 0.000 . 1 . . . . . 36 LYS C . 27663 1 439 . 1 . 1 39 39 LYS CA C 13 58.435 0.000 . 1 . . . . . 36 LYS CA . 27663 1 440 . 1 . 1 39 39 LYS CB C 13 34.286 0.000 . 1 . . . . . 36 LYS CB . 27663 1 441 . 1 . 1 39 39 LYS CG C 13 26.463 0.000 . 4 . . . . . 36 LYS CG . 27663 1 442 . 1 . 1 39 39 LYS CD C 13 29.929 0.000 . 4 . . . . . 36 LYS CD . 27663 1 443 . 1 . 1 39 39 LYS CE C 13 41.627 0.000 . 1 . . . . . 36 LYS CE . 27663 1 444 . 1 . 1 39 39 LYS N N 15 121.805 0.000 . 1 . . . . . 36 LYS N . 27663 1 445 . 1 . 1 40 40 LEU H H 1 8.509 0.000 . 1 . . . . . 37 LEU HN . 27663 1 446 . 1 . 1 40 40 LEU HA H 1 5.145 0.000 . 1 . . . . . 37 LEU HA . 27663 1 447 . 1 . 1 40 40 LEU HB2 H 1 1.819 0.000 . 2 . . . . . 37 LEU HB2 . 27663 1 448 . 1 . 1 40 40 LEU HB3 H 1 1.611 0.000 . 2 . . . . . 37 LEU HB3 . 27663 1 449 . 1 . 1 40 40 LEU HG H 1 1.124 0.000 . 1 . . . . . 37 LEU HG . 27663 1 450 . 1 . 1 40 40 LEU HD11 H 1 0.876 0.000 . 2 . . . . . 37 LEU QQD . 27663 1 451 . 1 . 1 40 40 LEU HD12 H 1 0.876 0.000 . 2 . . . . . 37 LEU QQD . 27663 1 452 . 1 . 1 40 40 LEU HD13 H 1 0.876 0.000 . 2 . . . . . 37 LEU QQD . 27663 1 453 . 1 . 1 40 40 LEU HD21 H 1 0.876 0.000 . 2 . . . . . 37 LEU QQD . 27663 1 454 . 1 . 1 40 40 LEU HD22 H 1 0.876 0.000 . 2 . . . . . 37 LEU QQD . 27663 1 455 . 1 . 1 40 40 LEU HD23 H 1 0.876 0.000 . 2 . . . . . 37 LEU QQD . 27663 1 456 . 1 . 1 40 40 LEU C C 13 174.813 0.000 . 1 . . . . . 37 LEU C . 27663 1 457 . 1 . 1 40 40 LEU CA C 13 56.549 0.000 . 1 . . . . . 37 LEU CA . 27663 1 458 . 1 . 1 40 40 LEU CB C 13 47.195 0.000 . 1 . . . . . 37 LEU CB . 27663 1 459 . 1 . 1 40 40 LEU CG C 13 23.604 0.000 . 1 . . . . . 37 LEU CG . 27663 1 460 . 1 . 1 40 40 LEU CD1 C 13 26.632 0.000 . 2 . . . . . 37 LEU CD1 . 27663 1 461 . 1 . 1 40 40 LEU N N 15 117.922 0.000 . 1 . . . . . 37 LEU N . 27663 1 462 . 1 . 1 41 41 LEU H H 1 7.912 0.000 . 1 . . . . . 38 LEU HN . 27663 1 463 . 1 . 1 41 41 LEU HA H 1 5.967 0.000 . 1 . . . . . 38 LEU HA . 27663 1 464 . 1 . 1 41 41 LEU HB2 H 1 1.998 0.000 . 2 . . . . . 38 LEU HB2 . 27663 1 465 . 1 . 1 41 41 LEU HB3 H 1 1.658 0.000 . 2 . . . . . 38 LEU HB3 . 27663 1 466 . 1 . 1 41 41 LEU HG H 1 1.568 0.000 . 1 . . . . . 38 LEU HG . 27663 1 467 . 1 . 1 41 41 LEU HD11 H 1 0.865 0.000 . 2 . . . . . 38 LEU QD1 . 27663 1 468 . 1 . 1 41 41 LEU HD12 H 1 0.865 0.000 . 2 . . . . . 38 LEU QD1 . 27663 1 469 . 1 . 1 41 41 LEU HD13 H 1 0.865 0.000 . 2 . . . . . 38 LEU QD1 . 27663 1 470 . 1 . 1 41 41 LEU HD21 H 1 0.639 0.000 . 2 . . . . . 38 LEU QD2 . 27663 1 471 . 1 . 1 41 41 LEU HD22 H 1 0.639 0.000 . 2 . . . . . 38 LEU QD2 . 27663 1 472 . 1 . 1 41 41 LEU HD23 H 1 0.639 0.000 . 2 . . . . . 38 LEU QD2 . 27663 1 473 . 1 . 1 41 41 LEU C C 13 176.735 0.000 . 1 . . . . . 38 LEU C . 27663 1 474 . 1 . 1 41 41 LEU CA C 13 52.441 0.000 . 1 . . . . . 38 LEU CA . 27663 1 475 . 1 . 1 41 41 LEU CB C 13 49.256 0.000 . 1 . . . . . 38 LEU CB . 27663 1 476 . 1 . 1 41 41 LEU CG C 13 26.725 0.000 . 1 . . . . . 38 LEU CG . 27663 1 477 . 1 . 1 41 41 LEU CD1 C 13 23.692 0.000 . 2 . . . . . 38 LEU CD1 . 27663 1 478 . 1 . 1 41 41 LEU CD2 C 13 26.725 0.000 . 2 . . . . . 38 LEU CD2 . 27663 1 479 . 1 . 1 41 41 LEU N N 15 113.435 0.000 . 1 . . . . . 38 LEU N . 27663 1 480 . 1 . 1 42 42 HIS H H 1 9.848 0.000 . 1 . . . . . 39 HIS HN . 27663 1 481 . 1 . 1 42 42 HIS HA H 1 6.116 0.000 . 1 . . . . . 39 HIS HA . 27663 1 482 . 1 . 1 42 42 HIS HB2 H 1 3.149 0.000 . 2 . . . . . 39 HIS HB2 . 27663 1 483 . 1 . 1 42 42 HIS HB3 H 1 2.990 0.000 . 2 . . . . . 39 HIS HB3 . 27663 1 484 . 1 . 1 42 42 HIS HD1 H 1 8.127 0.000 . 1 . . . . . 39 HIS HD1 . 27663 1 485 . 1 . 1 42 42 HIS C C 13 173.831 0.000 . 1 . . . . . 39 HIS C . 27663 1 486 . 1 . 1 42 42 HIS CA C 13 55.881 0.000 . 1 . . . . . 39 HIS CA . 27663 1 487 . 1 . 1 42 42 HIS CB C 13 34.745 0.000 . 1 . . . . . 39 HIS CB . 27663 1 488 . 1 . 1 42 42 HIS N N 15 120.134 0.000 . 1 . . . . . 39 HIS N . 27663 1 489 . 1 . 1 43 43 TRP H H 1 8.166 0.000 . 1 . . . . . 40 TRP HN . 27663 1 490 . 1 . 1 43 43 TRP HA H 1 4.377 0.000 . 1 . . . . . 40 TRP HA . 27663 1 491 . 1 . 1 43 43 TRP HB2 H 1 2.365 0.000 . 2 . . . . . 40 TRP HB2 . 27663 1 492 . 1 . 1 43 43 TRP HB3 H 1 1.093 0.000 . 2 . . . . . 40 TRP HB3 . 27663 1 493 . 1 . 1 43 43 TRP HD1 H 1 6.977 0.000 . 1 . . . . . 40 TRP HD1 . 27663 1 494 . 1 . 1 43 43 TRP HE1 H 1 10.001 0.000 . 1 . . . . . 40 TRP HE1 . 27663 1 495 . 1 . 1 43 43 TRP HE3 H 1 6.292 0.000 . 1 . . . . . 40 TRP HE3 . 27663 1 496 . 1 . 1 43 43 TRP HZ2 H 1 7.321 0.000 . 4 . . . . . 40 TRP HZ2 . 27663 1 497 . 1 . 1 43 43 TRP HZ3 H 1 6.876 0.000 . 4 . . . . . 40 TRP HZ3 . 27663 1 498 . 1 . 1 43 43 TRP HH2 H 1 6.981 0.000 . 1 . . . . . 40 TRP HH2 . 27663 1 499 . 1 . 1 43 43 TRP C C 13 174.899 0.000 . 1 . . . . . 40 TRP C . 27663 1 500 . 1 . 1 43 43 TRP CA C 13 57.703 0.000 . 1 . . . . . 40 TRP CA . 27663 1 501 . 1 . 1 43 43 TRP CB C 13 29.512 0.000 . 1 . . . . . 40 TRP CB . 27663 1 502 . 1 . 1 43 43 TRP CD1 C 13 125.601 0.000 . 1 . . . . . 40 TRP CD1 . 27663 1 503 . 1 . 1 43 43 TRP CE3 C 13 120.905 0.000 . 1 . . . . . 40 TRP CE3 . 27663 1 504 . 1 . 1 43 43 TRP CZ2 C 13 113.972 0.000 . 4 . . . . . 40 TRP CZ2 . 27663 1 505 . 1 . 1 43 43 TRP CZ3 C 13 120.494 0.000 . 4 . . . . . 40 TRP CZ3 . 27663 1 506 . 1 . 1 43 43 TRP CH2 C 13 124.252 0.000 . 1 . . . . . 40 TRP CH2 . 27663 1 507 . 1 . 1 43 43 TRP N N 15 127.794 0.000 . 1 . . . . . 40 TRP N . 27663 1 508 . 1 . 1 43 43 TRP NE1 N 15 128.428 0.000 . 1 . . . . . 40 TRP NE1 . 27663 1 509 . 1 . 1 44 44 SER H H 1 8.798 0.000 . 1 . . . . . 41 SER HN . 27663 1 510 . 1 . 1 44 44 SER HA H 1 3.575 0.000 . 1 . . . . . 41 SER HA . 27663 1 511 . 1 . 1 44 44 SER HB2 H 1 2.843 0.000 . 2 . . . . . 41 SER HB2 . 27663 1 512 . 1 . 1 44 44 SER HB3 H 1 1.982 0.000 . 2 . . . . . 41 SER HB3 . 27663 1 513 . 1 . 1 44 44 SER C C 13 174.578 0.000 . 1 . . . . . 41 SER C . 27663 1 514 . 1 . 1 44 44 SER CA C 13 57.517 0.000 . 1 . . . . . 41 SER CA . 27663 1 515 . 1 . 1 44 44 SER CB C 13 61.756 0.000 . 1 . . . . . 41 SER CB . 27663 1 516 . 1 . 1 44 44 SER N N 15 123.417 0.000 . 1 . . . . . 41 SER N . 27663 1 517 . 1 . 1 45 45 GLY H H 1 7.932 0.000 . 1 . . . . . 42 GLY H . 27663 1 518 . 1 . 1 45 45 GLY HA2 H 1 3.899 0.000 . 2 . . . . . 42 GLY HA2 . 27663 1 519 . 1 . 1 45 45 GLY HA3 H 1 4.212 0.000 . 2 . . . . . 42 GLY HA3 . 27663 1 520 . 1 . 1 45 45 GLY C C 13 173.724 0.000 . 1 . . . . . 42 GLY C . 27663 1 521 . 1 . 1 45 45 GLY CA C 13 45.298 0.000 . 1 . . . . . 42 GLY CA . 27663 1 522 . 1 . 1 45 45 GLY N N 15 106.547 0.000 . 1 . . . . . 42 GLY N . 27663 1 523 . 1 . 1 46 46 GLN H H 1 7.910 0.000 . 1 . . . . . 43 GLN HN . 27663 1 524 . 1 . 1 46 46 GLN HA H 1 5.136 0.000 . 1 . . . . . 43 GLN HA . 27663 1 525 . 1 . 1 46 46 GLN HB2 H 1 2.493 0.000 . 2 . . . . . 43 GLN HB2 . 27663 1 526 . 1 . 1 46 46 GLN HB3 H 1 2.327 0.000 . 2 . . . . . 43 GLN HB3 . 27663 1 527 . 1 . 1 46 46 GLN HG2 H 1 2.537 0.000 . 2 . . . . . 43 GLN HG2 . 27663 1 528 . 1 . 1 46 46 GLN HG3 H 1 2.227 0.000 . 2 . . . . . 43 GLN HG3 . 27663 1 529 . 1 . 1 46 46 GLN HE21 H 1 7.225 0.000 . 2 . . . . . 43 GLN HE21 . 27663 1 530 . 1 . 1 46 46 GLN HE22 H 1 7.720 0.000 . 2 . . . . . 43 GLN HE22 . 27663 1 531 . 1 . 1 46 46 GLN C C 13 174.792 0.000 . 1 . . . . . 43 GLN C . 27663 1 532 . 1 . 1 46 46 GLN CA C 13 54.708 0.000 . 1 . . . . . 43 GLN CA . 27663 1 533 . 1 . 1 46 46 GLN CB C 13 31.287 0.000 . 1 . . . . . 43 GLN CB . 27663 1 534 . 1 . 1 46 46 GLN CG C 13 33.984 0.000 . 1 . . . . . 43 GLN CG . 27663 1 535 . 1 . 1 46 46 GLN N N 15 120.326 0.000 . 1 . . . . . 43 GLN N . 27663 1 536 . 1 . 1 46 46 GLN NE2 N 15 110.768 0.000 . 1 . . . . . 43 GLN NE2 . 27663 1 537 . 1 . 1 47 47 THR H H 1 8.597 0.000 . 1 . . . . . 44 THR HN . 27663 1 538 . 1 . 1 47 47 THR HA H 1 5.797 0.000 . 1 . . . . . 44 THR HA . 27663 1 539 . 1 . 1 47 47 THR HB H 1 3.871 0.000 . 1 . . . . . 44 THR HB . 27663 1 540 . 1 . 1 47 47 THR HG21 H 1 1.349 0.000 . 2 . . . . . 44 THR QG2 . 27663 1 541 . 1 . 1 47 47 THR HG22 H 1 1.349 0.000 . 2 . . . . . 44 THR QG2 . 27663 1 542 . 1 . 1 47 47 THR HG23 H 1 1.349 0.000 . 2 . . . . . 44 THR QG2 . 27663 1 543 . 1 . 1 47 47 THR C C 13 174.322 0.000 . 1 . . . . . 44 THR C . 27663 1 544 . 1 . 1 47 47 THR CA C 13 61.064 0.000 . 1 . . . . . 44 THR CA . 27663 1 545 . 1 . 1 47 47 THR CB C 13 71.289 0.000 . 1 . . . . . 44 THR CB . 27663 1 546 . 1 . 1 47 47 THR CG2 C 13 22.413 0.000 . 1 . . . . . 44 THR CG2 . 27663 1 547 . 1 . 1 47 47 THR N N 15 117.275 0.000 . 1 . . . . . 44 THR N . 27663 1 548 . 1 . 1 48 48 ILE H H 1 10.049 0.000 . 1 . . . . . 45 ILE HN . 27663 1 549 . 1 . 1 48 48 ILE HA H 1 5.484 0.000 . 1 . . . . . 45 ILE HA . 27663 1 550 . 1 . 1 48 48 ILE HB H 1 2.141 0.000 . 1 . . . . . 45 ILE HB . 27663 1 551 . 1 . 1 48 48 ILE HG12 H 1 0.819 0.000 . 2 . . . . . 45 ILE HG12 . 27663 1 552 . 1 . 1 48 48 ILE HG13 H 1 1.619 0.000 . 2 . . . . . 45 ILE HG13 . 27663 1 553 . 1 . 1 48 48 ILE HG21 H 1 1.097 0.000 . 2 . . . . . 45 ILE QG2 . 27663 1 554 . 1 . 1 48 48 ILE HG22 H 1 1.097 0.000 . 2 . . . . . 45 ILE QG2 . 27663 1 555 . 1 . 1 48 48 ILE HG23 H 1 1.097 0.000 . 2 . . . . . 45 ILE QG2 . 27663 1 556 . 1 . 1 48 48 ILE HD11 H 1 0.608 0.000 . 2 . . . . . 45 ILE QD1 . 27663 1 557 . 1 . 1 48 48 ILE HD12 H 1 0.608 0.000 . 2 . . . . . 45 ILE QD1 . 27663 1 558 . 1 . 1 48 48 ILE HD13 H 1 0.608 0.000 . 2 . . . . . 45 ILE QD1 . 27663 1 559 . 1 . 1 48 48 ILE C C 13 175.689 0.000 . 1 . . . . . 45 ILE C . 27663 1 560 . 1 . 1 48 48 ILE CA C 13 57.763 0.000 . 1 . . . . . 45 ILE CA . 27663 1 561 . 1 . 1 48 48 ILE CB C 13 36.054 0.000 . 1 . . . . . 45 ILE CB . 27663 1 562 . 1 . 1 48 48 ILE CG1 C 13 26.811 0.000 . 1 . . . . . 45 ILE CG1 . 27663 1 563 . 1 . 1 48 48 ILE CG2 C 13 16.685 0.000 . 2 . . . . . 45 ILE CG2 . 27663 1 564 . 1 . 1 48 48 ILE CD1 C 13 9.110 0.000 . 2 . . . . . 45 ILE CD1 . 27663 1 565 . 1 . 1 48 48 ILE N N 15 129.140 0.000 . 1 . . . . . 45 ILE N . 27663 1 566 . 1 . 1 49 49 CYS H H 1 9.476 0.000 . 1 . . . . . 46 CYS HN . 27663 1 567 . 1 . 1 49 49 CYS HA H 1 5.797 0.000 . 1 . . . . . 46 CYS HA . 27663 1 568 . 1 . 1 49 49 CYS HB2 H 1 2.808 0.000 . 2 . . . . . 46 CYS HB2 . 27663 1 569 . 1 . 1 49 49 CYS HB3 H 1 2.413 0.000 . 2 . . . . . 46 CYS HB3 . 27663 1 570 . 1 . 1 49 49 CYS C C 13 172.272 0.000 . 1 . . . . . 46 CYS C . 27663 1 571 . 1 . 1 49 49 CYS CA C 13 56.038 0.000 . 1 . . . . . 46 CYS CA . 27663 1 572 . 1 . 1 49 49 CYS CB C 13 34.091 0.000 . 1 . . . . . 46 CYS CB . 27663 1 573 . 1 . 1 49 49 CYS N N 15 125.548 0.000 . 1 . . . . . 46 CYS N . 27663 1 574 . 1 . 1 50 50 TYR H H 1 9.294 0.000 . 1 . . . . . 47 TYR HN . 27663 1 575 . 1 . 1 50 50 TYR HA H 1 5.987 0.000 . 1 . . . . . 47 TYR HA . 27663 1 576 . 1 . 1 50 50 TYR HB2 H 1 2.408 0.000 . 2 . . . . . 47 TYR HB2 . 27663 1 577 . 1 . 1 50 50 TYR HB3 H 1 2.521 0.000 . 2 . . . . . 47 TYR HB3 . 27663 1 578 . 1 . 1 50 50 TYR HD1 H 1 6.777 0.000 . 3 . . . . . 47 TYR QD . 27663 1 579 . 1 . 1 50 50 TYR HD2 H 1 6.777 0.000 . 3 . . . . . 47 TYR QD . 27663 1 580 . 1 . 1 50 50 TYR HE1 H 1 5.996 0.000 . 3 . . . . . 47 TYR QE . 27663 1 581 . 1 . 1 50 50 TYR HE2 H 1 5.996 0.000 . 3 . . . . . 47 TYR QE . 27663 1 582 . 1 . 1 50 50 TYR C C 13 174.215 0.000 . 1 . . . . . 47 TYR C . 27663 1 583 . 1 . 1 50 50 TYR CA C 13 55.989 0.000 . 1 . . . . . 47 TYR CA . 27663 1 584 . 1 . 1 50 50 TYR CB C 13 42.467 0.000 . 1 . . . . . 47 TYR CB . 27663 1 585 . 1 . 1 50 50 TYR CD1 C 13 133.348 0.000 . 3 . . . . . 47 TYR CD1 . 27663 1 586 . 1 . 1 50 50 TYR CE1 C 13 121.992 0.000 . 3 . . . . . 47 TYR CE1 . 27663 1 587 . 1 . 1 50 50 TYR N N 15 116.416 0.000 . 1 . . . . . 47 TYR N . 27663 1 588 . 1 . 1 51 51 ALA H H 1 8.885 0.000 . 1 . . . . . 48 ALA HN . 27663 1 589 . 1 . 1 51 51 ALA HA H 1 4.510 0.000 . 1 . . . . . 48 ALA HA . 27663 1 590 . 1 . 1 51 51 ALA HB1 H 1 1.296 0.000 . 2 . . . . . 48 ALA HB . 27663 1 591 . 1 . 1 51 51 ALA HB2 H 1 1.296 0.000 . 2 . . . . . 48 ALA HB . 27663 1 592 . 1 . 1 51 51 ALA HB3 H 1 1.296 0.000 . 2 . . . . . 48 ALA HB . 27663 1 593 . 1 . 1 51 51 ALA C C 13 176.589 0.000 . 1 . . . . . 48 ALA C . 27663 1 594 . 1 . 1 51 51 ALA CA C 13 52.639 0.000 . 1 . . . . . 48 ALA CA . 27663 1 595 . 1 . 1 51 51 ALA CB C 13 21.381 0.000 . 1 . . . . . 48 ALA CB . 27663 1 596 . 1 . 1 51 51 ALA N N 15 121.665 0.000 . 1 . . . . . 48 ALA N . 27663 1 597 . 1 . 1 52 52 ASP H H 1 9.360 0.000 . 1 . . . . . 49 ASP HN . 27663 1 598 . 1 . 1 52 52 ASP HA H 1 4.239 0.000 . 1 . . . . . 49 ASP HA . 27663 1 599 . 1 . 1 52 52 ASP HB2 H 1 2.936 0.000 . 2 . . . . . 49 ASP HB2 . 27663 1 600 . 1 . 1 52 52 ASP HB3 H 1 2.623 0.000 . 2 . . . . . 49 ASP HB3 . 27663 1 601 . 1 . 1 52 52 ASP C C 13 174.514 0.000 . 1 . . . . . 49 ASP C . 27663 1 602 . 1 . 1 52 52 ASP CA C 13 56.018 0.000 . 1 . . . . . 49 ASP CA . 27663 1 603 . 1 . 1 52 52 ASP CB C 13 39.699 0.000 . 1 . . . . . 49 ASP CB . 27663 1 604 . 1 . 1 52 52 ASP N N 15 126.154 0.000 . 1 . . . . . 49 ASP N . 27663 1 605 . 1 . 1 53 53 ASN H H 1 8.513 0.000 . 1 . . . . . 50 ASN HN . 27663 1 606 . 1 . 1 53 53 ASN HA H 1 4.270 0.000 . 1 . . . . . 50 ASN HA . 27663 1 607 . 1 . 1 53 53 ASN HB2 H 1 2.927 0.000 . 2 . . . . . 50 ASN HB2 . 27663 1 608 . 1 . 1 53 53 ASN HB3 H 1 2.965 0.000 . 2 . . . . . 50 ASN HB3 . 27663 1 609 . 1 . 1 53 53 ASN HD21 H 1 6.751 0.000 . 2 . . . . . 50 ASN HD21 . 27663 1 610 . 1 . 1 53 53 ASN HD22 H 1 7.560 0.000 . 2 . . . . . 50 ASN HD22 . 27663 1 611 . 1 . 1 53 53 ASN C C 13 173.169 0.000 . 1 . . . . . 50 ASN C . 27663 1 612 . 1 . 1 53 53 ASN CA C 13 54.062 0.000 . 1 . . . . . 50 ASN CA . 27663 1 613 . 1 . 1 53 53 ASN CB C 13 38.297 0.000 . 1 . . . . . 50 ASN CB . 27663 1 614 . 1 . 1 53 53 ASN N N 15 113.447 0.000 . 1 . . . . . 50 ASN N . 27663 1 615 . 1 . 1 53 53 ASN ND2 N 15 113.116 0.000 . 1 . . . . . 50 ASN ND2 . 27663 1 616 . 1 . 1 54 54 LYS H H 1 7.862 0.000 . 1 . . . . . 51 LYS HN . 27663 1 617 . 1 . 1 54 54 LYS HA H 1 4.517 0.000 . 1 . . . . . 51 LYS HA . 27663 1 618 . 1 . 1 54 54 LYS HB2 H 1 1.841 0.000 . 2 . . . . . 51 LYS HB2 . 27663 1 619 . 1 . 1 54 54 LYS HB3 H 1 1.900 0.000 . 2 . . . . . 51 LYS HB3 . 27663 1 620 . 1 . 1 54 54 LYS HG2 H 1 1.499 0.000 . 4 . . . . . 51 LYS HG2 . 27663 1 621 . 1 . 1 54 54 LYS HG3 H 1 1.442 0.000 . 4 . . . . . 51 LYS HG3 . 27663 1 622 . 1 . 1 54 54 LYS HD2 H 1 1.722 0.000 . 4 . . . . . 51 LYS QD . 27663 1 623 . 1 . 1 54 54 LYS HD3 H 1 1.722 0.000 . 4 . . . . . 51 LYS QD . 27663 1 624 . 1 . 1 54 54 LYS HE2 H 1 3.060 0.000 . 2 . . . . . 51 LYS QE . 27663 1 625 . 1 . 1 54 54 LYS HE3 H 1 3.060 0.000 . 2 . . . . . 51 LYS QE . 27663 1 626 . 1 . 1 54 54 LYS C C 13 174.045 0.000 . 1 . . . . . 51 LYS C . 27663 1 627 . 1 . 1 54 54 LYS CA C 13 54.807 0.000 . 1 . . . . . 51 LYS CA . 27663 1 628 . 1 . 1 54 54 LYS CB C 13 35.119 0.000 . 1 . . . . . 51 LYS CB . 27663 1 629 . 1 . 1 54 54 LYS CG C 13 24.548 0.000 . 4 . . . . . 51 LYS CG . 27663 1 630 . 1 . 1 54 54 LYS CD C 13 28.805 0.000 . 4 . . . . . 51 LYS CD . 27663 1 631 . 1 . 1 54 54 LYS CE C 13 42.237 0.000 . 1 . . . . . 51 LYS CE . 27663 1 632 . 1 . 1 54 54 LYS N N 15 119.913 0.000 . 1 . . . . . 51 LYS N . 27663 1 633 . 1 . 1 55 55 PHE H H 1 9.207 0.000 . 1 . . . . . 52 PHE HN . 27663 1 634 . 1 . 1 55 55 PHE HA H 1 5.367 0.000 . 1 . . . . . 52 PHE HA . 27663 1 635 . 1 . 1 55 55 PHE HB2 H 1 3.211 0.000 . 2 . . . . . 52 PHE HB2 . 27663 1 636 . 1 . 1 55 55 PHE HB3 H 1 2.851 0.000 . 2 . . . . . 52 PHE HB3 . 27663 1 637 . 1 . 1 55 55 PHE HD1 H 1 7.144 0.000 . 3 . . . . . 52 PHE QD . 27663 1 638 . 1 . 1 55 55 PHE HD2 H 1 7.144 0.000 . 3 . . . . . 52 PHE QD . 27663 1 639 . 1 . 1 55 55 PHE HE1 H 1 6.927 0.000 . 3 . . . . . 52 PHE QE . 27663 1 640 . 1 . 1 55 55 PHE HE2 H 1 6.927 0.000 . 3 . . . . . 52 PHE QE . 27663 1 641 . 1 . 1 55 55 PHE HZ H 1 6.070 0.000 . 1 . . . . . 52 PHE HZ . 27663 1 642 . 1 . 1 55 55 PHE C C 13 174.792 0.000 . 1 . . . . . 52 PHE C . 27663 1 643 . 1 . 1 55 55 PHE CA C 13 57.467 0.000 . 1 . . . . . 52 PHE CA . 27663 1 644 . 1 . 1 55 55 PHE CB C 13 42.316 0.000 . 1 . . . . . 52 PHE CB . 27663 1 645 . 1 . 1 55 55 PHE CD1 C 13 131.556 0.000 . 3 . . . . . 52 PHE CD1 . 27663 1 646 . 1 . 1 55 55 PHE CE1 C 13 131.515 0.000 . 3 . . . . . 52 PHE CE1 . 27663 1 647 . 1 . 1 55 55 PHE CZ C 13 128.704 0.000 . 1 . . . . . 52 PHE CZ . 27663 1 648 . 1 . 1 55 55 PHE N N 15 120.442 0.000 . 1 . . . . . 52 PHE N . 27663 1 649 . 1 . 1 56 56 TYR H H 1 9.302 0.000 . 1 . . . . . 53 TYR HN . 27663 1 650 . 1 . 1 56 56 TYR HA H 1 5.057 0.000 . 1 . . . . . 53 TYR HA . 27663 1 651 . 1 . 1 56 56 TYR HB2 H 1 2.223 0.000 . 2 . . . . . 53 TYR HB2 . 27663 1 652 . 1 . 1 56 56 TYR HB3 H 1 2.166 0.000 . 2 . . . . . 53 TYR HB3 . 27663 1 653 . 1 . 1 56 56 TYR HD1 H 1 6.570 0.000 . 3 . . . . . 53 TYR QD . 27663 1 654 . 1 . 1 56 56 TYR HD2 H 1 6.570 0.000 . 3 . . . . . 53 TYR QD . 27663 1 655 . 1 . 1 56 56 TYR HE1 H 1 6.829 0.000 . 3 . . . . . 53 TYR QE . 27663 1 656 . 1 . 1 56 56 TYR HE2 H 1 6.829 0.000 . 3 . . . . . 53 TYR QE . 27663 1 657 . 1 . 1 56 56 TYR C C 13 175.326 0.000 . 1 . . . . . 53 TYR C . 27663 1 658 . 1 . 1 56 56 TYR CA C 13 56.088 0.000 . 1 . . . . . 53 TYR CA . 27663 1 659 . 1 . 1 56 56 TYR CB C 13 42.827 0.000 . 1 . . . . . 53 TYR CB . 27663 1 660 . 1 . 1 56 56 TYR CD1 C 13 132.761 0.000 . 3 . . . . . 53 TYR CD1 . 27663 1 661 . 1 . 1 56 56 TYR CE1 C 13 118.499 0.000 . 3 . . . . . 53 TYR CE1 . 27663 1 662 . 1 . 1 56 56 TYR N N 15 118.398 0.000 . 1 . . . . . 53 TYR N . 27663 1 663 . 1 . 1 57 57 VAL H H 1 8.704 0.000 . 1 . . . . . 54 VAL HN . 27663 1 664 . 1 . 1 57 57 VAL HA H 1 5.268 0.000 . 1 . . . . . 54 VAL HA . 27663 1 665 . 1 . 1 57 57 VAL HB H 1 1.838 0.000 . 1 . . . . . 54 VAL HB . 27663 1 666 . 1 . 1 57 57 VAL HG11 H 1 1.043 0.000 . 2 . . . . . 54 VAL QG1 . 27663 1 667 . 1 . 1 57 57 VAL HG12 H 1 1.043 0.000 . 2 . . . . . 54 VAL QG1 . 27663 1 668 . 1 . 1 57 57 VAL HG13 H 1 1.043 0.000 . 2 . . . . . 54 VAL QG1 . 27663 1 669 . 1 . 1 57 57 VAL HG21 H 1 0.507 0.000 . 2 . . . . . 54 VAL QG2 . 27663 1 670 . 1 . 1 57 57 VAL HG22 H 1 0.507 0.000 . 2 . . . . . 54 VAL QG2 . 27663 1 671 . 1 . 1 57 57 VAL HG23 H 1 0.507 0.000 . 2 . . . . . 54 VAL QG2 . 27663 1 672 . 1 . 1 57 57 VAL C C 13 173.190 0.000 . 1 . . . . . 54 VAL C . 27663 1 673 . 1 . 1 57 57 VAL CA C 13 58.748 0.000 . 1 . . . . . 54 VAL CA . 27663 1 674 . 1 . 1 57 57 VAL CB C 13 33.717 0.000 . 1 . . . . . 54 VAL CB . 27663 1 675 . 1 . 1 57 57 VAL CG1 C 13 22.238 0.000 . 2 . . . . . 54 VAL CG1 . 27663 1 676 . 1 . 1 57 57 VAL CG2 C 13 18.921 0.000 . 2 . . . . . 54 VAL CG2 . 27663 1 677 . 1 . 1 57 57 VAL N N 15 119.190 0.000 . 1 . . . . . 54 VAL N . 27663 1 678 . 1 . 1 58 58 VAL H H 1 9.331 0.000 . 1 . . . . . 55 VAL HN . 27663 1 679 . 1 . 1 58 58 VAL HA H 1 4.964 0.000 . 1 . . . . . 55 VAL HA . 27663 1 680 . 1 . 1 58 58 VAL HB H 1 1.864 0.000 . 1 . . . . . 55 VAL HB . 27663 1 681 . 1 . 1 58 58 VAL HG11 H 1 0.463 0.000 . 2 . . . . . 55 VAL QG1 . 27663 1 682 . 1 . 1 58 58 VAL HG12 H 1 0.463 0.000 . 2 . . . . . 55 VAL QG1 . 27663 1 683 . 1 . 1 58 58 VAL HG13 H 1 0.463 0.000 . 2 . . . . . 55 VAL QG1 . 27663 1 684 . 1 . 1 58 58 VAL HG21 H 1 0.701 0.000 . 2 . . . . . 55 VAL QG2 . 27663 1 685 . 1 . 1 58 58 VAL HG22 H 1 0.701 0.000 . 2 . . . . . 55 VAL QG2 . 27663 1 686 . 1 . 1 58 58 VAL HG23 H 1 0.701 0.000 . 2 . . . . . 55 VAL QG2 . 27663 1 687 . 1 . 1 58 58 VAL C C 13 175.625 0.000 . 1 . . . . . 55 VAL C . 27663 1 688 . 1 . 1 58 58 VAL CA C 13 60.797 0.000 . 1 . . . . . 55 VAL CA . 27663 1 689 . 1 . 1 58 58 VAL CB C 13 32.502 0.000 . 1 . . . . . 55 VAL CB . 27663 1 690 . 1 . 1 58 58 VAL CG1 C 13 21.546 0.000 . 2 . . . . . 55 VAL CG1 . 27663 1 691 . 1 . 1 58 58 VAL CG2 C 13 20.929 0.000 . 2 . . . . . 55 VAL CG2 . 27663 1 692 . 1 . 1 58 58 VAL N N 15 130.134 0.000 . 1 . . . . . 55 VAL N . 27663 1 693 . 1 . 1 59 59 LYS H H 1 8.391 0.000 . 1 . . . . . 56 LYS HN . 27663 1 694 . 1 . 1 59 59 LYS HA H 1 4.686 0.000 . 1 . . . . . 56 LYS HA . 27663 1 695 . 1 . 1 59 59 LYS HB2 H 1 1.740 0.000 . 2 . . . . . 56 LYS HB2 . 27663 1 696 . 1 . 1 59 59 LYS HB3 H 1 1.874 0.000 . 2 . . . . . 56 LYS HB3 . 27663 1 697 . 1 . 1 59 59 LYS HG2 H 1 1.430 0.000 . 4 . . . . . 56 LYS HG2 . 27663 1 698 . 1 . 1 59 59 LYS HG3 H 1 1.353 0.000 . 4 . . . . . 56 LYS HG3 . 27663 1 699 . 1 . 1 59 59 LYS HD2 H 1 1.625 0.000 . 4 . . . . . 56 LYS QD . 27663 1 700 . 1 . 1 59 59 LYS HD3 H 1 1.625 0.000 . 4 . . . . . 56 LYS QD . 27663 1 701 . 1 . 1 59 59 LYS HE2 H 1 2.946 0.000 . 2 . . . . . 56 LYS QE . 27663 1 702 . 1 . 1 59 59 LYS HE3 H 1 2.946 0.000 . 2 . . . . . 56 LYS QE . 27663 1 703 . 1 . 1 59 59 LYS C C 13 175.646 0.000 . 1 . . . . . 56 LYS C . 27663 1 704 . 1 . 1 59 59 LYS CA C 13 55.201 0.000 . 1 . . . . . 56 LYS CA . 27663 1 705 . 1 . 1 59 59 LYS CB C 13 35.026 0.000 . 1 . . . . . 56 LYS CB . 27663 1 706 . 1 . 1 59 59 LYS CG C 13 24.299 0.000 . 4 . . . . . 56 LYS CG . 27663 1 707 . 1 . 1 59 59 LYS CD C 13 29.672 0.000 . 4 . . . . . 56 LYS CD . 27663 1 708 . 1 . 1 59 59 LYS CE C 13 42.064 0.000 . 1 . . . . . 56 LYS CE . 27663 1 709 . 1 . 1 59 59 LYS N N 15 127.640 0.000 . 1 . . . . . 56 LYS N . 27663 1 710 . 1 . 1 60 60 ASN H H 1 9.513 0.000 . 1 . . . . . 57 ASN HN . 27663 1 711 . 1 . 1 60 60 ASN HA H 1 4.331 0.000 . 1 . . . . . 57 ASN HA . 27663 1 712 . 1 . 1 60 60 ASN HB2 H 1 3.002 0.000 . 2 . . . . . 57 ASN HB2 . 27663 1 713 . 1 . 1 60 60 ASN HB3 H 1 2.861 0.000 . 2 . . . . . 57 ASN HB3 . 27663 1 714 . 1 . 1 60 60 ASN HD21 H 1 7.648 0.000 . 2 . . . . . 57 ASN HD21 . 27663 1 715 . 1 . 1 60 60 ASN HD22 H 1 6.952 0.000 . 2 . . . . . 57 ASN HD22 . 27663 1 716 . 1 . 1 60 60 ASN C C 13 173.703 0.000 . 1 . . . . . 57 ASN C . 27663 1 717 . 1 . 1 60 60 ASN CA C 13 55.084 0.000 . 1 . . . . . 57 ASN CA . 27663 1 718 . 1 . 1 60 60 ASN CB C 13 37.456 0.000 . 1 . . . . . 57 ASN CB . 27663 1 719 . 1 . 1 60 60 ASN N N 15 123.932 0.000 . 1 . . . . . 57 ASN N . 27663 1 720 . 1 . 1 60 60 ASN ND2 N 15 113.384 0.000 . 1 . . . . . 57 ASN ND2 . 27663 1 721 . 1 . 1 61 61 ASP H H 1 8.659 0.000 . 1 . . . . . 58 ASP HN . 27663 1 722 . 1 . 1 61 61 ASP HA H 1 4.150 0.000 . 1 . . . . . 58 ASP HA . 27663 1 723 . 1 . 1 61 61 ASP HB2 H 1 2.890 0.000 . 2 . . . . . 58 ASP HB2 . 27663 1 724 . 1 . 1 61 61 ASP HB3 H 1 2.794 0.000 . 2 . . . . . 58 ASP HB3 . 27663 1 725 . 1 . 1 61 61 ASP C C 13 173.703 0.000 . 1 . . . . . 58 ASP C . 27663 1 726 . 1 . 1 61 61 ASP CA C 13 55.299 0.000 . 1 . . . . . 58 ASP CA . 27663 1 727 . 1 . 1 61 61 ASP CB C 13 40.073 0.000 . 1 . . . . . 58 ASP CB . 27663 1 728 . 1 . 1 61 61 ASP N N 15 112.425 0.000 . 1 . . . . . 58 ASP N . 27663 1 729 . 1 . 1 62 62 VAL H H 1 7.554 0.000 . 1 . . . . . 59 VAL HN . 27663 1 730 . 1 . 1 62 62 VAL HA H 1 4.182 0.000 . 1 . . . . . 59 VAL HA . 27663 1 731 . 1 . 1 62 62 VAL HB H 1 2.013 0.000 . 1 . . . . . 59 VAL HB . 27663 1 732 . 1 . 1 62 62 VAL HG11 H 1 0.931 0.000 . 2 . . . . . 59 VAL QG1 . 27663 1 733 . 1 . 1 62 62 VAL HG12 H 1 0.931 0.000 . 2 . . . . . 59 VAL QG1 . 27663 1 734 . 1 . 1 62 62 VAL HG13 H 1 0.931 0.000 . 2 . . . . . 59 VAL QG1 . 27663 1 735 . 1 . 1 62 62 VAL HG21 H 1 0.887 0.000 . 2 . . . . . 59 VAL QG2 . 27663 1 736 . 1 . 1 62 62 VAL HG22 H 1 0.887 0.000 . 2 . . . . . 59 VAL QG2 . 27663 1 737 . 1 . 1 62 62 VAL HG23 H 1 0.887 0.000 . 2 . . . . . 59 VAL QG2 . 27663 1 738 . 1 . 1 62 62 VAL C C 13 173.703 0.000 . 1 . . . . . 59 VAL C . 27663 1 739 . 1 . 1 62 62 VAL CA C 13 61.360 0.000 . 1 . . . . . 59 VAL CA . 27663 1 740 . 1 . 1 62 62 VAL CB C 13 35.119 0.000 . 1 . . . . . 59 VAL CB . 27663 1 741 . 1 . 1 62 62 VAL CG1 C 13 20.829 0.000 . 2 . . . . . 59 VAL CG1 . 27663 1 742 . 1 . 1 62 62 VAL CG2 C 13 21.249 0.000 . 2 . . . . . 59 VAL CG2 . 27663 1 743 . 1 . 1 62 62 VAL N N 15 117.343 0.000 . 1 . . . . . 59 VAL N . 27663 1 744 . 1 . 1 63 63 ALA H H 1 8.588 0.000 . 1 . . . . . 60 ALA HN . 27663 1 745 . 1 . 1 63 63 ALA HA H 1 4.658 0.000 . 1 . . . . . 60 ALA HA . 27663 1 746 . 1 . 1 63 63 ALA HB1 H 1 0.689 0.000 . 2 . . . . . 60 ALA HB . 27663 1 747 . 1 . 1 63 63 ALA HB2 H 1 0.689 0.000 . 2 . . . . . 60 ALA HB . 27663 1 748 . 1 . 1 63 63 ALA HB3 H 1 0.689 0.000 . 2 . . . . . 60 ALA HB . 27663 1 749 . 1 . 1 63 63 ALA C C 13 175.838 0.000 . 1 . . . . . 60 ALA C . 27663 1 750 . 1 . 1 63 63 ALA CA C 13 50.126 0.000 . 1 . . . . . 60 ALA CA . 27663 1 751 . 1 . 1 63 63 ALA CB C 13 19.605 0.000 . 1 . . . . . 60 ALA CB . 27663 1 752 . 1 . 1 63 63 ALA N N 15 129.065 0.000 . 1 . . . . . 60 ALA N . 27663 1 753 . 1 . 1 64 64 LEU H H 1 8.995 0.000 . 1 . . . . . 61 LEU HN . 27663 1 754 . 1 . 1 64 64 LEU HA H 1 4.916 0.000 . 1 . . . . . 61 LEU HA . 27663 1 755 . 1 . 1 64 64 LEU HB2 H 1 1.344 0.000 . 2 . . . . . 61 LEU HB2 . 27663 1 756 . 1 . 1 64 64 LEU HB3 H 1 1.576 0.000 . 2 . . . . . 61 LEU HB3 . 27663 1 757 . 1 . 1 64 64 LEU HG H 1 1.473 0.000 . 1 . . . . . 61 LEU HG . 27663 1 758 . 1 . 1 64 64 LEU HD11 H 1 0.832 0.000 . 2 . . . . . 61 LEU QD1 . 27663 1 759 . 1 . 1 64 64 LEU HD12 H 1 0.832 0.000 . 2 . . . . . 61 LEU QD1 . 27663 1 760 . 1 . 1 64 64 LEU HD13 H 1 0.832 0.000 . 2 . . . . . 61 LEU QD1 . 27663 1 761 . 1 . 1 64 64 LEU HD21 H 1 0.766 0.000 . 2 . . . . . 61 LEU QD2 . 27663 1 762 . 1 . 1 64 64 LEU HD22 H 1 0.766 0.000 . 2 . . . . . 61 LEU QD2 . 27663 1 763 . 1 . 1 64 64 LEU HD23 H 1 0.766 0.000 . 2 . . . . . 61 LEU QD2 . 27663 1 764 . 1 . 1 64 64 LEU CA C 13 51.210 0.000 . 1 . . . . . 61 LEU CA . 27663 1 765 . 1 . 1 64 64 LEU CB C 13 42.409 0.000 . 1 . . . . . 61 LEU CB . 27663 1 766 . 1 . 1 64 64 LEU CG C 13 26.461 0.000 . 1 . . . . . 61 LEU CG . 27663 1 767 . 1 . 1 64 64 LEU CD1 C 13 25.079 0.000 . 2 . . . . . 61 LEU CD1 . 27663 1 768 . 1 . 1 64 64 LEU CD2 C 13 23.775 0.000 . 2 . . . . . 61 LEU CD2 . 27663 1 769 . 1 . 1 64 64 LEU N N 15 128.302 0.000 . 1 . . . . . 61 LEU N . 27663 1 770 . 1 . 1 65 65 PRO HA H 1 4.100 0.000 . 1 . . . . . 62 PRO HA . 27663 1 771 . 1 . 1 65 65 PRO HB2 H 1 1.864 0.000 . 2 . . . . . 62 PRO HB2 . 27663 1 772 . 1 . 1 65 65 PRO HB3 H 1 1.557 0.000 . 2 . . . . . 62 PRO HB3 . 27663 1 773 . 1 . 1 65 65 PRO HG2 H 1 2.023 0.000 . 2 . . . . . 62 PRO HG2 . 27663 1 774 . 1 . 1 65 65 PRO HG3 H 1 2.098 0.000 . 2 . . . . . 62 PRO HG3 . 27663 1 775 . 1 . 1 65 65 PRO HD2 H 1 3.907 0.000 . 2 . . . . . 62 PRO HD2 . 27663 1 776 . 1 . 1 65 65 PRO HD3 H 1 3.802 0.000 . 2 . . . . . 62 PRO HD3 . 27663 1 777 . 1 . 1 65 65 PRO C C 13 177.568 0.000 . 1 . . . . . 62 PRO C . 27663 1 778 . 1 . 1 65 65 PRO CA C 13 61.917 0.000 . 1 . . . . . 62 PRO CA . 27663 1 779 . 1 . 1 65 65 PRO CB C 13 32.358 0.000 . 1 . . . . . 62 PRO CB . 27663 1 780 . 1 . 1 65 65 PRO CG C 13 26.476 0.000 . 1 . . . . . 62 PRO CG . 27663 1 781 . 1 . 1 65 65 PRO CD C 13 50.901 0.000 . 1 . . . . . 62 PRO CD . 27663 1 782 . 1 . 1 66 66 PHE H H 1 8.286 0.000 . 1 . . . . . 63 PHE HN . 27663 1 783 . 1 . 1 66 66 PHE HA H 1 4.716 0.000 . 1 . . . . . 63 PHE HA . 27663 1 784 . 1 . 1 66 66 PHE HB2 H 1 2.585 0.000 . 2 . . . . . 63 PHE HB2 . 27663 1 785 . 1 . 1 66 66 PHE HB3 H 1 3.027 0.000 . 2 . . . . . 63 PHE HB3 . 27663 1 786 . 1 . 1 66 66 PHE HD1 H 1 6.926 0.000 . 3 . . . . . 63 PHE QD . 27663 1 787 . 1 . 1 66 66 PHE HD2 H 1 6.926 0.000 . 3 . . . . . 63 PHE QD . 27663 1 788 . 1 . 1 66 66 PHE C C 13 178.123 0.000 . 1 . . . . . 63 PHE C . 27663 1 789 . 1 . 1 66 66 PHE CA C 13 57.172 0.000 . 1 . . . . . 63 PHE CA . 27663 1 790 . 1 . 1 66 66 PHE CB C 13 40.353 0.000 . 1 . . . . . 63 PHE CB . 27663 1 791 . 1 . 1 66 66 PHE CD1 C 13 130.781 0.000 . 3 . . . . . 63 PHE CD1 . 27663 1 792 . 1 . 1 66 66 PHE N N 15 119.488 0.000 . 1 . . . . . 63 PHE N . 27663 1 793 . 1 . 1 67 67 SER H H 1 9.410 0.000 . 1 . . . . . 64 SER HN . 27663 1 794 . 1 . 1 67 67 SER HA H 1 4.007 0.000 . 1 . . . . . 64 SER HA . 27663 1 795 . 1 . 1 67 67 SER HB2 H 1 3.875 0.000 . 2 . . . . . 64 SER QB . 27663 1 796 . 1 . 1 67 67 SER HB3 H 1 3.875 0.000 . 2 . . . . . 64 SER QB . 27663 1 797 . 1 . 1 67 67 SER C C 13 173.746 0.000 . 1 . . . . . 64 SER C . 27663 1 798 . 1 . 1 67 67 SER CA C 13 61.345 0.000 . 1 . . . . . 64 SER CA . 27663 1 799 . 1 . 1 67 67 SER CB C 13 62.690 0.000 . 1 . . . . . 64 SER CB . 27663 1 800 . 1 . 1 67 67 SER N N 15 120.484 0.000 . 1 . . . . . 64 SER N . 27663 1 801 . 1 . 1 68 68 ASP H H 1 7.332 0.000 . 1 . . . . . 65 ASP HN . 27663 1 802 . 1 . 1 68 68 ASP HA H 1 4.558 0.000 . 1 . . . . . 65 ASP HA . 27663 1 803 . 1 . 1 68 68 ASP HB2 H 1 3.164 0.000 . 2 . . . . . 65 ASP HB2 . 27663 1 804 . 1 . 1 68 68 ASP HB3 H 1 3.065 0.000 . 2 . . . . . 65 ASP HB3 . 27663 1 805 . 1 . 1 68 68 ASP C C 13 174.792 0.000 . 1 . . . . . 65 ASP C . 27663 1 806 . 1 . 1 68 68 ASP CA C 13 52.442 0.000 . 1 . . . . . 65 ASP CA . 27663 1 807 . 1 . 1 68 68 ASP CB C 13 42.316 0.000 . 1 . . . . . 65 ASP CB . 27663 1 808 . 1 . 1 68 68 ASP N N 15 114.003 0.000 . 1 . . . . . 65 ASP N . 27663 1 809 . 1 . 1 69 69 LEU H H 1 8.797 0.000 . 1 . . . . . 66 LEU HN . 27663 1 810 . 1 . 1 69 69 LEU HA H 1 3.534 0.000 . 1 . . . . . 66 LEU HA . 27663 1 811 . 1 . 1 69 69 LEU HB2 H 1 1.655 0.000 . 2 . . . . . 66 LEU HB2 . 27663 1 812 . 1 . 1 69 69 LEU HB3 H 1 1.392 0.000 . 2 . . . . . 66 LEU HB3 . 27663 1 813 . 1 . 1 69 69 LEU HG H 1 -0.286 0.000 . 1 . . . . . 66 LEU HG . 27663 1 814 . 1 . 1 69 69 LEU HD11 H 1 0.911 0.000 . 2 . . . . . 66 LEU QD1 . 27663 1 815 . 1 . 1 69 69 LEU HD12 H 1 0.911 0.000 . 2 . . . . . 66 LEU QD1 . 27663 1 816 . 1 . 1 69 69 LEU HD13 H 1 0.911 0.000 . 2 . . . . . 66 LEU QD1 . 27663 1 817 . 1 . 1 69 69 LEU HD21 H 1 0.488 0.000 . 2 . . . . . 66 LEU QD2 . 27663 1 818 . 1 . 1 69 69 LEU HD22 H 1 0.488 0.000 . 2 . . . . . 66 LEU QD2 . 27663 1 819 . 1 . 1 69 69 LEU HD23 H 1 0.488 0.000 . 2 . . . . . 66 LEU QD2 . 27663 1 820 . 1 . 1 69 69 LEU C C 13 177.525 0.000 . 1 . . . . . 66 LEU C . 27663 1 821 . 1 . 1 69 69 LEU CA C 13 57.319 0.000 . 1 . . . . . 66 LEU CA . 27663 1 822 . 1 . 1 69 69 LEU CB C 13 41.836 0.000 . 1 . . . . . 66 LEU CB . 27663 1 823 . 1 . 1 69 69 LEU CG C 13 22.215 0.000 . 1 . . . . . 66 LEU CG . 27663 1 824 . 1 . 1 69 69 LEU CD1 C 13 26.596 0.000 . 2 . . . . . 66 LEU CD1 . 27663 1 825 . 1 . 1 69 69 LEU CD2 C 13 26.387 0.000 . 2 . . . . . 66 LEU CD2 . 27663 1 826 . 1 . 1 69 69 LEU N N 15 120.078 0.000 . 1 . . . . . 66 LEU N . 27663 1 827 . 1 . 1 70 70 GLU H H 1 8.116 0.000 . 1 . . . . . 67 GLU HN . 27663 1 828 . 1 . 1 70 70 GLU HA H 1 3.746 0.000 . 1 . . . . . 67 GLU HA . 27663 1 829 . 1 . 1 70 70 GLU HB2 H 1 1.964 0.000 . 2 . . . . . 67 GLU HB2 . 27663 1 830 . 1 . 1 70 70 GLU HB3 H 1 1.899 0.000 . 2 . . . . . 67 GLU HB3 . 27663 1 831 . 1 . 1 70 70 GLU HG2 H 1 2.222 0.000 . 2 . . . . . 67 GLU QG . 27663 1 832 . 1 . 1 70 70 GLU HG3 H 1 2.222 0.000 . 2 . . . . . 67 GLU QG . 27663 1 833 . 1 . 1 70 70 GLU C C 13 178.956 0.000 . 1 . . . . . 67 GLU C . 27663 1 834 . 1 . 1 70 70 GLU CA C 13 59.241 0.000 . 1 . . . . . 67 GLU CA . 27663 1 835 . 1 . 1 70 70 GLU CB C 13 27.923 0.000 . 1 . . . . . 67 GLU CB . 27663 1 836 . 1 . 1 70 70 GLU CG C 13 35.992 0.000 . 1 . . . . . 67 GLU CG . 27663 1 837 . 1 . 1 70 70 GLU N N 15 119.820 0.000 . 1 . . . . . 67 GLU N . 27663 1 838 . 1 . 1 71 71 ALA H H 1 8.344 0.000 . 1 . . . . . 68 ALA HN . 27663 1 839 . 1 . 1 71 71 ALA HA H 1 4.129 0.000 . 1 . . . . . 68 ALA HA . 27663 1 840 . 1 . 1 71 71 ALA HB1 H 1 1.653 0.000 . 2 . . . . . 68 ALA HB . 27663 1 841 . 1 . 1 71 71 ALA HB2 H 1 1.653 0.000 . 2 . . . . . 68 ALA HB . 27663 1 842 . 1 . 1 71 71 ALA HB3 H 1 1.653 0.000 . 2 . . . . . 68 ALA HB . 27663 1 843 . 1 . 1 71 71 ALA C C 13 180.173 0.000 . 1 . . . . . 68 ALA C . 27663 1 844 . 1 . 1 71 71 ALA CA C 13 54.610 0.000 . 1 . . . . . 68 ALA CA . 27663 1 845 . 1 . 1 71 71 ALA CB C 13 18.577 0.000 . 1 . . . . . 68 ALA CB . 27663 1 846 . 1 . 1 71 71 ALA N N 15 124.134 0.000 . 1 . . . . . 68 ALA N . 27663 1 847 . 1 . 1 72 72 CYS H H 1 7.246 0.000 . 1 . . . . . 69 CYS HN . 27663 1 848 . 1 . 1 72 72 CYS C C 13 174.856 0.000 . 1 . . . . . 69 CYS C . 27663 1 849 . 1 . 1 72 72 CYS N N 15 120.077 0.000 . 1 . . . . . 69 CYS N . 27663 1 850 . 1 . 1 73 73 ARG H H 1 8.273 0.000 . 1 . . . . . 70 ARG HN . 27663 1 851 . 1 . 1 73 73 ARG HA H 1 3.254 0.000 . 1 . . . . . 70 ARG HA . 27663 1 852 . 1 . 1 73 73 ARG HB2 H 1 1.612 0.000 . 2 . . . . . 70 ARG HB2 . 27663 1 853 . 1 . 1 73 73 ARG HB3 H 1 1.385 0.000 . 2 . . . . . 70 ARG HB3 . 27663 1 854 . 1 . 1 73 73 ARG HG2 H 1 1.115 0.000 . 2 . . . . . 70 ARG HG2 . 27663 1 855 . 1 . 1 73 73 ARG HG3 H 1 0.872 0.000 . 2 . . . . . 70 ARG HG3 . 27663 1 856 . 1 . 1 73 73 ARG HD2 H 1 2.827 0.000 . 2 . . . . . 70 ARG QD . 27663 1 857 . 1 . 1 73 73 ARG HD3 H 1 2.827 0.000 . 2 . . . . . 70 ARG QD . 27663 1 858 . 1 . 1 73 73 ARG C C 13 178.764 0.000 . 1 . . . . . 70 ARG C . 27663 1 859 . 1 . 1 73 73 ARG CA C 13 60.374 0.000 . 1 . . . . . 70 ARG CA . 27663 1 860 . 1 . 1 73 73 ARG CB C 13 29.699 0.000 . 1 . . . . . 70 ARG CB . 27663 1 861 . 1 . 1 73 73 ARG CG C 13 28.042 0.000 . 1 . . . . . 70 ARG CG . 27663 1 862 . 1 . 1 73 73 ARG CD C 13 43.296 0.000 . 1 . . . . . 70 ARG CD . 27663 1 863 . 1 . 1 73 73 ARG N N 15 117.842 0.000 . 1 . . . . . 70 ARG N . 27663 1 864 . 1 . 1 74 74 ALA H H 1 8.154 0.000 . 1 . . . . . 71 ALA HN . 27663 1 865 . 1 . 1 74 74 ALA HA H 1 3.981 0.000 . 1 . . . . . 71 ALA HA . 27663 1 866 . 1 . 1 74 74 ALA HB1 H 1 1.410 0.000 . 2 . . . . . 71 ALA HB . 27663 1 867 . 1 . 1 74 74 ALA HB2 H 1 1.410 0.000 . 2 . . . . . 71 ALA HB . 27663 1 868 . 1 . 1 74 74 ALA HB3 H 1 1.410 0.000 . 2 . . . . . 71 ALA HB . 27663 1 869 . 1 . 1 74 74 ALA C C 13 180.152 0.000 . 1 . . . . . 71 ALA C . 27663 1 870 . 1 . 1 74 74 ALA CA C 13 54.560 0.000 . 1 . . . . . 71 ALA CA . 27663 1 871 . 1 . 1 74 74 ALA CB C 13 17.736 0.000 . 1 . . . . . 71 ALA CB . 27663 1 872 . 1 . 1 74 74 ALA N N 15 121.505 0.000 . 1 . . . . . 71 ALA N . 27663 1 873 . 1 . 1 75 75 TYR H H 1 7.541 0.000 . 1 . . . . . 72 TYR HN . 27663 1 874 . 1 . 1 75 75 TYR HA H 1 4.073 0.000 . 1 . . . . . 72 TYR HA . 27663 1 875 . 1 . 1 75 75 TYR HB2 H 1 3.084 0.000 . 2 . . . . . 72 TYR QB . 27663 1 876 . 1 . 1 75 75 TYR HB3 H 1 3.084 0.000 . 2 . . . . . 72 TYR QB . 27663 1 877 . 1 . 1 75 75 TYR HD1 H 1 7.083 0.000 . 3 . . . . . 72 TYR QD . 27663 1 878 . 1 . 1 75 75 TYR HD2 H 1 7.083 0.000 . 3 . . . . . 72 TYR QD . 27663 1 879 . 1 . 1 75 75 TYR C C 13 178.230 0.000 . 1 . . . . . 72 TYR C . 27663 1 880 . 1 . 1 75 75 TYR CA C 13 61.409 0.000 . 1 . . . . . 72 TYR CA . 27663 1 881 . 1 . 1 75 75 TYR CB C 13 39.605 0.000 . 1 . . . . . 72 TYR CB . 27663 1 882 . 1 . 1 75 75 TYR CD1 C 13 133.577 0.000 . 3 . . . . . 72 TYR CD1 . 27663 1 883 . 1 . 1 75 75 TYR N N 15 121.779 0.000 . 1 . . . . . 72 TYR N . 27663 1 884 . 1 . 1 76 76 LEU H H 1 8.033 0.000 . 1 . . . . . 73 LEU HN . 27663 1 885 . 1 . 1 76 76 LEU HA H 1 3.915 0.000 . 1 . . . . . 73 LEU HA . 27663 1 886 . 1 . 1 76 76 LEU HB2 H 1 1.859 0.000 . 2 . . . . . 73 LEU HB2 . 27663 1 887 . 1 . 1 76 76 LEU HB3 H 1 1.093 0.000 . 2 . . . . . 73 LEU HB3 . 27663 1 888 . 1 . 1 76 76 LEU HG H 1 1.682 0.000 . 1 . . . . . 73 LEU HG . 27663 1 889 . 1 . 1 76 76 LEU HD11 H 1 -0.519 0.000 . 2 . . . . . 73 LEU QD1 . 27663 1 890 . 1 . 1 76 76 LEU HD12 H 1 -0.519 0.000 . 2 . . . . . 73 LEU QD1 . 27663 1 891 . 1 . 1 76 76 LEU HD13 H 1 -0.519 0.000 . 2 . . . . . 73 LEU QD1 . 27663 1 892 . 1 . 1 76 76 LEU HD21 H 1 0.159 0.000 . 2 . . . . . 73 LEU QD2 . 27663 1 893 . 1 . 1 76 76 LEU HD22 H 1 0.159 0.000 . 2 . . . . . 73 LEU QD2 . 27663 1 894 . 1 . 1 76 76 LEU HD23 H 1 0.159 0.000 . 2 . . . . . 73 LEU QD2 . 27663 1 895 . 1 . 1 76 76 LEU C C 13 179.874 0.000 . 1 . . . . . 73 LEU C . 27663 1 896 . 1 . 1 76 76 LEU CA C 13 57.122 0.000 . 1 . . . . . 73 LEU CA . 27663 1 897 . 1 . 1 76 76 LEU CB C 13 41.662 0.000 . 1 . . . . . 73 LEU CB . 27663 1 898 . 1 . 1 76 76 LEU CG C 13 24.899 0.000 . 1 . . . . . 73 LEU CG . 27663 1 899 . 1 . 1 76 76 LEU CD1 C 13 21.522 0.000 . 2 . . . . . 73 LEU CD1 . 27663 1 900 . 1 . 1 76 76 LEU CD2 C 13 26.289 0.000 . 2 . . . . . 73 LEU CD2 . 27663 1 901 . 1 . 1 76 76 LEU N N 15 116.895 0.000 . 1 . . . . . 73 LEU N . 27663 1 902 . 1 . 1 77 77 THR H H 1 7.738 0.000 . 1 . . . . . 74 THR HN . 27663 1 903 . 1 . 1 77 77 THR HA H 1 4.172 0.000 . 1 . . . . . 74 THR HA . 27663 1 904 . 1 . 1 77 77 THR HB H 1 4.281 0.000 . 1 . . . . . 74 THR HB . 27663 1 905 . 1 . 1 77 77 THR HG21 H 1 1.059 0.000 . 2 . . . . . 74 THR QG2 . 27663 1 906 . 1 . 1 77 77 THR HG22 H 1 1.059 0.000 . 2 . . . . . 74 THR QG2 . 27663 1 907 . 1 . 1 77 77 THR HG23 H 1 1.059 0.000 . 2 . . . . . 74 THR QG2 . 27663 1 908 . 1 . 1 77 77 THR C C 13 175.048 0.000 . 1 . . . . . 74 THR C . 27663 1 909 . 1 . 1 77 77 THR CA C 13 63.232 0.000 . 1 . . . . . 74 THR CA . 27663 1 910 . 1 . 1 77 77 THR CB C 13 69.326 0.000 . 1 . . . . . 74 THR CB . 27663 1 911 . 1 . 1 77 77 THR CG2 C 13 21.400 0.000 . 1 . . . . . 74 THR CG2 . 27663 1 912 . 1 . 1 77 77 THR N N 15 109.365 0.000 . 1 . . . . . 74 THR N . 27663 1 913 . 1 . 1 78 78 SER H H 1 7.711 0.000 . 1 . . . . . 75 SER HN . 27663 1 914 . 1 . 1 78 78 SER HA H 1 4.391 0.000 . 1 . . . . . 75 SER HA . 27663 1 915 . 1 . 1 78 78 SER HB2 H 1 3.901 0.000 . 2 . . . . . 75 SER HB2 . 27663 1 916 . 1 . 1 78 78 SER HB3 H 1 3.949 0.000 . 2 . . . . . 75 SER HB3 . 27663 1 917 . 1 . 1 78 78 SER C C 13 174.707 0.000 . 1 . . . . . 75 SER C . 27663 1 918 . 1 . 1 78 78 SER CA C 13 59.142 0.000 . 1 . . . . . 75 SER CA . 27663 1 919 . 1 . 1 78 78 SER CB C 13 63.999 0.000 . 1 . . . . . 75 SER CB . 27663 1 920 . 1 . 1 78 78 SER N N 15 116.879 0.000 . 1 . . . . . 75 SER N . 27663 1 921 . 1 . 1 79 79 ARG H H 1 7.772 0.000 . 1 . . . . . 76 ARG HN . 27663 1 922 . 1 . 1 79 79 ARG HA H 1 4.103 0.000 . 1 . . . . . 76 ARG HA . 27663 1 923 . 1 . 1 79 79 ARG HB2 H 1 1.713 0.000 . 2 . . . . . 76 ARG HB2 . 27663 1 924 . 1 . 1 79 79 ARG HB3 H 1 1.583 0.000 . 2 . . . . . 76 ARG HB3 . 27663 1 925 . 1 . 1 79 79 ARG HG2 H 1 1.393 0.000 . 2 . . . . . 76 ARG HG2 . 27663 1 926 . 1 . 1 79 79 ARG HG3 H 1 1.477 0.000 . 2 . . . . . 76 ARG HG3 . 27663 1 927 . 1 . 1 79 79 ARG HD2 H 1 2.884 0.000 . 2 . . . . . 76 ARG QD . 27663 1 928 . 1 . 1 79 79 ARG HD3 H 1 2.884 0.000 . 2 . . . . . 76 ARG QD . 27663 1 929 . 1 . 1 79 79 ARG C C 13 175.198 0.000 . 1 . . . . . 76 ARG C . 27663 1 930 . 1 . 1 79 79 ARG CA C 13 56.137 0.000 . 1 . . . . . 76 ARG CA . 27663 1 931 . 1 . 1 79 79 ARG CB C 13 30.259 0.000 . 1 . . . . . 76 ARG CB . 27663 1 932 . 1 . 1 79 79 ARG CG C 13 26.812 0.000 . 1 . . . . . 76 ARG CG . 27663 1 933 . 1 . 1 79 79 ARG CD C 13 43.277 0.000 . 1 . . . . . 76 ARG CD . 27663 1 934 . 1 . 1 79 79 ARG N N 15 122.370 0.000 . 1 . . . . . 76 ARG N . 27663 1 935 . 1 . 1 80 80 ALA H H 1 8.030 0.000 . 1 . . . . . 77 ALA HN . 27663 1 936 . 1 . 1 80 80 ALA HA H 1 4.253 0.000 . 1 . . . . . 77 ALA HA . 27663 1 937 . 1 . 1 80 80 ALA HB1 H 1 1.174 0.000 . 2 . . . . . 77 ALA HB . 27663 1 938 . 1 . 1 80 80 ALA HB2 H 1 1.174 0.000 . 2 . . . . . 77 ALA HB . 27663 1 939 . 1 . 1 80 80 ALA HB3 H 1 1.174 0.000 . 2 . . . . . 77 ALA HB . 27663 1 940 . 1 . 1 80 80 ALA CA C 13 51.949 0.000 . 1 . . . . . 77 ALA CA . 27663 1 941 . 1 . 1 80 80 ALA CB C 13 19.324 0.000 . 1 . . . . . 77 ALA CB . 27663 1 942 . 1 . 1 80 80 ALA N N 15 126.002 0.000 . 1 . . . . . 77 ALA N . 27663 1 943 . 1 . 1 81 81 ALA H H 1 7.709 0.000 . 1 . . . . . 78 ALA HN . 27663 1 944 . 1 . 1 81 81 ALA N N 15 128.537 0.000 . 1 . . . . . 78 ALA N . 27663 1 stop_ save_