data_30565 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30565 _Entry.Title ; Solution structure of the Arabidopsis thaliana RALF8 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-30 _Entry.Accession_date 2019-01-30 _Entry.Last_release_date 2019-02-05 _Entry.Original_release_date 2019-02-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30565 stop_ 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 W. Lee W. . . . 30565 2 J. Markley J. L. . . 30565 3 R. Frederick R. O. . . 30565 4 H. Miyoshi H. . . . 30565 5 M. Tonelli M. . . . 30565 6 G. Cornilescu G. . . . 30565 7 C. Cornilescu C. . . . 30565 8 M. Sussman M. R. . . 30565 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30565 'Rapid alkalinization factor-8' . 30565 'cysteine-rich plant peptide' . 30565 'plant growth' . 30565 'pollen tube generation' . 30565 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30565 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 221 30565 '15N chemical shifts' 50 30565 '1H chemical shifts' 307 30565 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-07-08 2019-01-30 update BMRB 'update entry citation' 30565 1 . . 2019-05-02 2019-01-30 original author 'original release' 30565 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6NU4 . 30565 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30565 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31004454 _Citation.Full_citation . _Citation.Title ; NMR Assignments and solution structure of the Arabidopsis thaliana RALF8 peptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 1115 _Citation.Page_last 1126 _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 R. Frederick R. O. . . 30565 1 2 H. Miyoshi H. . . . 30565 1 3 M. Tonelli M. . . . 30565 1 4 W. Lee W. . . . 30565 1 5 G. Cornilescu G. . . . 30565 1 6 C. Cornilescu C. . . . 30565 1 7 M. Sussman M. R. . . 30565 1 8 J. Markley J. L. . . 30565 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30565 _Assembly.ID 1 _Assembly.Name 'Protein RALF-like 8' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30565 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30565 1 2 disulfide single . 1 . 1 CYS 41 41 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . . . 30565 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30565 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EASVRYITYPAIDRGDHAVH CDKAHPNTCKKKQANPYRRG CGVLEGCHRETGPKPT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 27-82' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6248.083 _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 . GLU . 30565 1 2 . ALA . 30565 1 3 . SER . 30565 1 4 . VAL . 30565 1 5 . ARG . 30565 1 6 . TYR . 30565 1 7 . ILE . 30565 1 8 . THR . 30565 1 9 . TYR . 30565 1 10 . PRO . 30565 1 11 . ALA . 30565 1 12 . ILE . 30565 1 13 . ASP . 30565 1 14 . ARG . 30565 1 15 . GLY . 30565 1 16 . ASP . 30565 1 17 . HIS . 30565 1 18 . ALA . 30565 1 19 . VAL . 30565 1 20 . HIS . 30565 1 21 . CYS . 30565 1 22 . ASP . 30565 1 23 . LYS . 30565 1 24 . ALA . 30565 1 25 . HIS . 30565 1 26 . PRO . 30565 1 27 . ASN . 30565 1 28 . THR . 30565 1 29 . CYS . 30565 1 30 . LYS . 30565 1 31 . LYS . 30565 1 32 . LYS . 30565 1 33 . GLN . 30565 1 34 . ALA . 30565 1 35 . ASN . 30565 1 36 . PRO . 30565 1 37 . TYR . 30565 1 38 . ARG . 30565 1 39 . ARG . 30565 1 40 . GLY . 30565 1 41 . CYS . 30565 1 42 . GLY . 30565 1 43 . VAL . 30565 1 44 . LEU . 30565 1 45 . GLU . 30565 1 46 . GLY . 30565 1 47 . CYS . 30565 1 48 . HIS . 30565 1 49 . ARG . 30565 1 50 . GLU . 30565 1 51 . THR . 30565 1 52 . GLY . 30565 1 53 . PRO . 30565 1 54 . LYS . 30565 1 55 . PRO . 30565 1 56 . THR . 30565 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 . GLU 1 1 30565 1 . ALA 2 2 30565 1 . SER 3 3 30565 1 . VAL 4 4 30565 1 . ARG 5 5 30565 1 . TYR 6 6 30565 1 . ILE 7 7 30565 1 . THR 8 8 30565 1 . TYR 9 9 30565 1 . PRO 10 10 30565 1 . ALA 11 11 30565 1 . ILE 12 12 30565 1 . ASP 13 13 30565 1 . ARG 14 14 30565 1 . GLY 15 15 30565 1 . ASP 16 16 30565 1 . HIS 17 17 30565 1 . ALA 18 18 30565 1 . VAL 19 19 30565 1 . HIS 20 20 30565 1 . CYS 21 21 30565 1 . ASP 22 22 30565 1 . LYS 23 23 30565 1 . ALA 24 24 30565 1 . HIS 25 25 30565 1 . PRO 26 26 30565 1 . ASN 27 27 30565 1 . THR 28 28 30565 1 . CYS 29 29 30565 1 . LYS 30 30 30565 1 . LYS 31 31 30565 1 . LYS 32 32 30565 1 . GLN 33 33 30565 1 . ALA 34 34 30565 1 . ASN 35 35 30565 1 . PRO 36 36 30565 1 . TYR 37 37 30565 1 . ARG 38 38 30565 1 . ARG 39 39 30565 1 . GLY 40 40 30565 1 . CYS 41 41 30565 1 . GLY 42 42 30565 1 . VAL 43 43 30565 1 . LEU 44 44 30565 1 . GLU 45 45 30565 1 . GLY 46 46 30565 1 . CYS 47 47 30565 1 . HIS 48 48 30565 1 . ARG 49 49 30565 1 . GLU 50 50 30565 1 . THR 51 51 30565 1 . GLY 52 52 30565 1 . PRO 53 53 30565 1 . LYS 54 54 30565 1 . PRO 55 55 30565 1 . THR 56 56 30565 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 30565 _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 $entity_1 . 3702 organism . 'Arabidopsis thaliana' 'Mouse-ear cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . 'RALFL8, At1g61563, T25B24' . 30565 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 30565 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pE-SUMO(Kan) . . . 30565 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30565 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-13C; U-15N] Rapid ALkalinization Factor-8 (RALF8), 90% H2O/10% D2O' _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 'Rapid ALkalinization Factor-8 (RALF8)' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30565 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30565 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 30565 1 pH 6 . pH 30565 1 pressure 1 . atm 30565 1 temperature 298 . K 30565 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30565 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30565 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30565 1 stop_ save_ save_software_10 _Software.Sf_category software _Software.Sf_framecode software_10 _Software.Entry_ID 30565 _Software.ID 2 _Software.Type . _Software.Name AUDANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'W. Lee, C.M. Petit, G. Cornilescu, J.L. Stark, J.L. Markley' . . 30565 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30565 2 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30565 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30565 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30565 3 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30565 _Software.ID 4 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'J. Ying, F. Delaglio, D.A. Torchia, and A. Bax' . . 30565 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30565 4 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30565 _Software.ID 5 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'W. Lee, M. Tonelli, J.L. Markley' . . 30565 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30565 5 'peak picking' 30565 5 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30565 _Software.ID 6 _Software.Type . _Software.Name I-PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'W. Lee, A. Bahrami, H. Dashti, H.R. Eghbalnia, M. Tonelli, W.M. Westler, J.L. Markley' . . 30565 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30565 6 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30565 _Software.ID 7 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Y. Shen, A. Bax' . . 30565 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30565 7 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 30565 _Software.ID 8 _Software.Type . _Software.Name PECAN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Eghbalnia, Wang, Bahrami, Assadi, and Markley' . . 30565 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30565 8 stop_ save_ save_software_8 _Software.Sf_category software _Software.Sf_framecode software_8 _Software.Entry_ID 30565 _Software.ID 9 _Software.Type . _Software.Name PONDEROSA-C/S _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'W. Lee, J.L. Stark, J.L. Markley' . . 30565 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30565 9 'structure calculation' 30565 9 stop_ save_ save_software_9 _Software.Sf_category software _Software.Sf_framecode software_9 _Software.Entry_ID 30565 _Software.ID 10 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30565 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30565 10 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30565 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30565 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30565 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian VNMRS . 600 . . . 30565 1 2 NMR_spectrometer_2 Varian VNMRS . 800 . . . 30565 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 30565 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30565 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 10 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30565 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30565 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30565 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30565 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30565 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30565 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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' . . . 30565 1 2 '3D HNCACB' . . . 30565 1 3 '3D CBCA(CO)NH' . . . 30565 1 4 '3D HN(CA)CO' . . . 30565 1 5 '3D HNCO' . . . 30565 1 6 '3D 1H-13C NOESY aliphatic' . . . 30565 1 7 '3D 1H-15N NOESY' . . . 30565 1 8 '3D HCCH-TOCSY' . . . 30565 1 9 '3D HBHA(CO)NH' . . . 30565 1 10 '3D C(CO)NH' . . . 30565 1 11 '2D 1H-13C HSQC' . . . 30565 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 1 1 GLU HA H 1 4.020 0.00 . . . . . . A 1 GLU HA . 30565 1 2 . 1 1 1 1 GLU HB2 H 1 2.107 0.01 . . . . . . A 1 GLU HB2 . 30565 1 3 . 1 1 1 1 GLU HB3 H 1 2.076 0.00 . . . . . . A 1 GLU HB3 . 30565 1 4 . 1 1 1 1 GLU HG2 H 1 2.360 0.00 . . . . . . A 1 GLU HG2 . 30565 1 5 . 1 1 1 1 GLU C C 13 172.589 0.01 . . . . . . A 1 GLU C . 30565 1 6 . 1 1 1 1 GLU CA C 13 55.659 0.01 . . . . . . A 1 GLU CA . 30565 1 7 . 1 1 1 1 GLU CB C 13 30.386 0.01 . . . . . . A 1 GLU CB . 30565 1 8 . 1 1 1 1 GLU CG C 13 35.634 0.01 . . . . . . A 1 GLU CG . 30565 1 9 . 1 1 2 2 ALA H H 1 8.775 0.00 . . . . . . A 2 ALA H . 30565 1 10 . 1 1 2 2 ALA HA H 1 4.397 0.00 . . . . . . A 2 ALA HA . 30565 1 11 . 1 1 2 2 ALA HB1 H 1 1.403 0.00 . . . . . . A 2 ALA HB1 . 30565 1 12 . 1 1 2 2 ALA HB2 H 1 1.403 0.00 . . . . . . A 2 ALA HB2 . 30565 1 13 . 1 1 2 2 ALA HB3 H 1 1.403 0.00 . . . . . . A 2 ALA HB3 . 30565 1 14 . 1 1 2 2 ALA C C 13 177.403 0.00 . . . . . . A 2 ALA C . 30565 1 15 . 1 1 2 2 ALA CA C 13 52.583 0.01 . . . . . . A 2 ALA CA . 30565 1 16 . 1 1 2 2 ALA CB C 13 19.304 0.02 . . . . . . A 2 ALA CB . 30565 1 17 . 1 1 2 2 ALA N N 15 126.417 0.02 . . . . . . A 2 ALA N . 30565 1 18 . 1 1 3 3 SER H H 1 8.432 0.00 . . . . . . A 3 SER H . 30565 1 19 . 1 1 3 3 SER HA H 1 4.442 0.00 . . . . . . A 3 SER HA . 30565 1 20 . 1 1 3 3 SER HB2 H 1 3.842 0.00 . . . . . . A 3 SER HB2 . 30565 1 21 . 1 1 3 3 SER C C 13 174.452 0.00 . . . . . . A 3 SER C . 30565 1 22 . 1 1 3 3 SER CA C 13 58.298 0.01 . . . . . . A 3 SER CA . 30565 1 23 . 1 1 3 3 SER CB C 13 63.802 0.01 . . . . . . A 3 SER CB . 30565 1 24 . 1 1 3 3 SER N N 15 116.127 0.01 . . . . . . A 3 SER N . 30565 1 25 . 1 1 4 4 VAL H H 1 8.133 0.00 . . . . . . A 4 VAL H . 30565 1 26 . 1 1 4 4 VAL HA H 1 4.081 0.00 . . . . . . A 4 VAL HA . 30565 1 27 . 1 1 4 4 VAL HB H 1 1.983 0.00 . . . . . . A 4 VAL HB . 30565 1 28 . 1 1 4 4 VAL HG11 H 1 0.789 0.00 . . . . . . A 4 VAL HG11 . 30565 1 29 . 1 1 4 4 VAL HG12 H 1 0.789 0.00 . . . . . . A 4 VAL HG12 . 30565 1 30 . 1 1 4 4 VAL HG13 H 1 0.789 0.00 . . . . . . A 4 VAL HG13 . 30565 1 31 . 1 1 4 4 VAL HG21 H 1 0.862 0.00 . . . . . . A 4 VAL HG21 . 30565 1 32 . 1 1 4 4 VAL HG22 H 1 0.862 0.00 . . . . . . A 4 VAL HG22 . 30565 1 33 . 1 1 4 4 VAL HG23 H 1 0.862 0.00 . . . . . . A 4 VAL HG23 . 30565 1 34 . 1 1 4 4 VAL C C 13 175.683 0.00 . . . . . . A 4 VAL C . 30565 1 35 . 1 1 4 4 VAL CA C 13 62.194 0.01 . . . . . . A 4 VAL CA . 30565 1 36 . 1 1 4 4 VAL CB C 13 32.794 0.01 . . . . . . A 4 VAL CB . 30565 1 37 . 1 1 4 4 VAL CG1 C 13 21.051 0.03 . . . . . . A 4 VAL CG1 . 30565 1 38 . 1 1 4 4 VAL CG2 C 13 20.456 0.05 . . . . . . A 4 VAL CG2 . 30565 1 39 . 1 1 4 4 VAL N N 15 122.018 0.02 . . . . . . A 4 VAL N . 30565 1 40 . 1 1 5 5 ARG H H 1 8.276 0.00 . . . . . . A 5 ARG H . 30565 1 41 . 1 1 5 5 ARG HA H 1 4.273 0.00 . . . . . . A 5 ARG HA . 30565 1 42 . 1 1 5 5 ARG HB2 H 1 1.670 0.00 . . . . . . A 5 ARG HB2 . 30565 1 43 . 1 1 5 5 ARG HB3 H 1 1.648 0.00 . . . . . . A 5 ARG HB3 . 30565 1 44 . 1 1 5 5 ARG HG3 H 1 1.486 0.04 . . . . . . A 5 ARG HG3 . 30565 1 45 . 1 1 5 5 ARG HD2 H 1 3.123 0.00 . . . . . . A 5 ARG HD2 . 30565 1 46 . 1 1 5 5 ARG C C 13 175.546 0.00 . . . . . . A 5 ARG C . 30565 1 47 . 1 1 5 5 ARG CA C 13 55.885 0.03 . . . . . . A 5 ARG CA . 30565 1 48 . 1 1 5 5 ARG CB C 13 31.040 0.01 . . . . . . A 5 ARG CB . 30565 1 49 . 1 1 5 5 ARG CG C 13 27.049 0.00 . . . . . . A 5 ARG CG . 30565 1 50 . 1 1 5 5 ARG CD C 13 43.349 0.00 . . . . . . A 5 ARG CD . 30565 1 51 . 1 1 5 5 ARG N N 15 124.682 0.01 . . . . . . A 5 ARG N . 30565 1 52 . 1 1 6 6 TYR H H 1 8.145 0.00 . . . . . . A 6 TYR H . 30565 1 53 . 1 1 6 6 TYR HA H 1 4.604 0.00 . . . . . . A 6 TYR HA . 30565 1 54 . 1 1 6 6 TYR HB2 H 1 3.010 0.00 . . . . . . A 6 TYR HB2 . 30565 1 55 . 1 1 6 6 TYR HB3 H 1 2.854 0.00 . . . . . . A 6 TYR HB3 . 30565 1 56 . 1 1 6 6 TYR C C 13 175.282 0.00 . . . . . . A 6 TYR C . 30565 1 57 . 1 1 6 6 TYR CA C 13 57.518 0.00 . . . . . . A 6 TYR CA . 30565 1 58 . 1 1 6 6 TYR CB C 13 38.818 0.01 . . . . . . A 6 TYR CB . 30565 1 59 . 1 1 6 6 TYR N N 15 121.754 0.01 . . . . . . A 6 TYR N . 30565 1 60 . 1 1 7 7 ILE H H 1 8.067 0.00 . . . . . . A 7 ILE H . 30565 1 61 . 1 1 7 7 ILE HA H 1 4.105 0.00 . . . . . . A 7 ILE HA . 30565 1 62 . 1 1 7 7 ILE HB H 1 1.706 0.00 . . . . . . A 7 ILE HB . 30565 1 63 . 1 1 7 7 ILE HG12 H 1 1.369 0.00 . . . . . . A 7 ILE HG12 . 30565 1 64 . 1 1 7 7 ILE HG13 H 1 1.056 0.00 . . . . . . A 7 ILE HG13 . 30565 1 65 . 1 1 7 7 ILE HG21 H 1 0.666 0.00 . . . . . . A 7 ILE HG21 . 30565 1 66 . 1 1 7 7 ILE HG22 H 1 0.666 0.00 . . . . . . A 7 ILE HG22 . 30565 1 67 . 1 1 7 7 ILE HG23 H 1 0.666 0.00 . . . . . . A 7 ILE HG23 . 30565 1 68 . 1 1 7 7 ILE HD11 H 1 0.793 0.00 . . . . . . A 7 ILE HD11 . 30565 1 69 . 1 1 7 7 ILE HD12 H 1 0.793 0.00 . . . . . . A 7 ILE HD12 . 30565 1 70 . 1 1 7 7 ILE HD13 H 1 0.793 0.00 . . . . . . A 7 ILE HD13 . 30565 1 71 . 1 1 7 7 ILE C C 13 175.556 0.00 . . . . . . A 7 ILE C . 30565 1 72 . 1 1 7 7 ILE CA C 13 60.917 0.01 . . . . . . A 7 ILE CA . 30565 1 73 . 1 1 7 7 ILE CB C 13 38.994 0.03 . . . . . . A 7 ILE CB . 30565 1 74 . 1 1 7 7 ILE CG1 C 13 27.320 0.01 . . . . . . A 7 ILE CG1 . 30565 1 75 . 1 1 7 7 ILE CG2 C 13 17.277 0.00 . . . . . . A 7 ILE CG2 . 30565 1 76 . 1 1 7 7 ILE CD1 C 13 12.808 0.05 . . . . . . A 7 ILE CD1 . 30565 1 77 . 1 1 7 7 ILE N N 15 123.239 0.01 . . . . . . A 7 ILE N . 30565 1 78 . 1 1 8 8 THR H H 1 7.986 0.00 . . . . . . A 8 THR H . 30565 1 79 . 1 1 8 8 THR HA H 1 4.273 0.00 . . . . . . A 8 THR HA . 30565 1 80 . 1 1 8 8 THR HB H 1 4.037 0.00 . . . . . . A 8 THR HB . 30565 1 81 . 1 1 8 8 THR HG21 H 1 1.081 0.00 . . . . . . A 8 THR HG21 . 30565 1 82 . 1 1 8 8 THR HG22 H 1 1.081 0.00 . . . . . . A 8 THR HG22 . 30565 1 83 . 1 1 8 8 THR HG23 H 1 1.081 0.00 . . . . . . A 8 THR HG23 . 30565 1 84 . 1 1 8 8 THR C C 13 173.443 0.00 . . . . . . A 8 THR C . 30565 1 85 . 1 1 8 8 THR CA C 13 61.348 0.03 . . . . . . A 8 THR CA . 30565 1 86 . 1 1 8 8 THR CB C 13 70.037 0.01 . . . . . . A 8 THR CB . 30565 1 87 . 1 1 8 8 THR CG2 C 13 21.536 0.08 . . . . . . A 8 THR CG2 . 30565 1 88 . 1 1 8 8 THR N N 15 118.320 0.01 . . . . . . A 8 THR N . 30565 1 89 . 1 1 9 9 TYR H H 1 8.270 0.00 . . . . . . A 9 TYR H . 30565 1 90 . 1 1 9 9 TYR HB2 H 1 3.062 0.00 . . . . . . A 9 TYR HB2 . 30565 1 91 . 1 1 9 9 TYR HB3 H 1 2.784 0.00 . . . . . . A 9 TYR HB3 . 30565 1 92 . 1 1 9 9 TYR C C 13 173.775 0.00 . . . . . . A 9 TYR C . 30565 1 93 . 1 1 9 9 TYR CA C 13 55.824 0.00 . . . . . . A 9 TYR CA . 30565 1 94 . 1 1 9 9 TYR CB C 13 38.397 0.01 . . . . . . A 9 TYR CB . 30565 1 95 . 1 1 9 9 TYR N N 15 123.672 0.01 . . . . . . A 9 TYR N . 30565 1 96 . 1 1 10 10 PRO HA H 1 4.385 0.00 . . . . . . A 10 PRO HA . 30565 1 97 . 1 1 10 10 PRO HB2 H 1 2.248 0.00 . . . . . . A 10 PRO HB2 . 30565 1 98 . 1 1 10 10 PRO HB3 H 1 1.895 0.00 . . . . . . A 10 PRO HB3 . 30565 1 99 . 1 1 10 10 PRO HG2 H 1 1.986 0.00 . . . . . . A 10 PRO HG2 . 30565 1 100 . 1 1 10 10 PRO HD2 H 1 3.730 0.00 . . . . . . A 10 PRO HD2 . 30565 1 101 . 1 1 10 10 PRO HD3 H 1 3.601 0.00 . . . . . . A 10 PRO HD3 . 30565 1 102 . 1 1 10 10 PRO C C 13 176.365 0.00 . . . . . . A 10 PRO C . 30565 1 103 . 1 1 10 10 PRO CA C 13 63.115 0.01 . . . . . . A 10 PRO CA . 30565 1 104 . 1 1 10 10 PRO CB C 13 32.095 0.01 . . . . . . A 10 PRO CB . 30565 1 105 . 1 1 10 10 PRO CG C 13 27.366 0.01 . . . . . . A 10 PRO CG . 30565 1 106 . 1 1 10 10 PRO CD C 13 50.657 0.01 . . . . . . A 10 PRO CD . 30565 1 107 . 1 1 11 11 ALA H H 1 8.321 0.00 . . . . . . A 11 ALA H . 30565 1 108 . 1 1 11 11 ALA HA H 1 4.319 0.00 . . . . . . A 11 ALA HA . 30565 1 109 . 1 1 11 11 ALA HB1 H 1 1.376 0.00 . . . . . . A 11 ALA HB1 . 30565 1 110 . 1 1 11 11 ALA HB2 H 1 1.376 0.00 . . . . . . A 11 ALA HB2 . 30565 1 111 . 1 1 11 11 ALA HB3 H 1 1.376 0.00 . . . . . . A 11 ALA HB3 . 30565 1 112 . 1 1 11 11 ALA C C 13 177.778 0.00 . . . . . . A 11 ALA C . 30565 1 113 . 1 1 11 11 ALA CA C 13 52.486 0.02 . . . . . . A 11 ALA CA . 30565 1 114 . 1 1 11 11 ALA CB C 13 19.169 0.01 . . . . . . A 11 ALA CB . 30565 1 115 . 1 1 11 11 ALA N N 15 124.371 0.01 . . . . . . A 11 ALA N . 30565 1 116 . 1 1 12 12 ILE H H 1 8.053 0.00 . . . . . . A 12 ILE H . 30565 1 117 . 1 1 12 12 ILE HA H 1 4.131 0.00 . . . . . . A 12 ILE HA . 30565 1 118 . 1 1 12 12 ILE HB H 1 1.828 0.00 . . . . . . A 12 ILE HB . 30565 1 119 . 1 1 12 12 ILE HG12 H 1 1.443 0.00 . . . . . . A 12 ILE HG12 . 30565 1 120 . 1 1 12 12 ILE HG13 H 1 1.158 0.00 . . . . . . A 12 ILE HG13 . 30565 1 121 . 1 1 12 12 ILE HG21 H 1 0.868 0.00 . . . . . . A 12 ILE HG21 . 30565 1 122 . 1 1 12 12 ILE HG22 H 1 0.868 0.00 . . . . . . A 12 ILE HG22 . 30565 1 123 . 1 1 12 12 ILE HG23 H 1 0.868 0.00 . . . . . . A 12 ILE HG23 . 30565 1 124 . 1 1 12 12 ILE HD11 H 1 0.834 0.00 . . . . . . A 12 ILE HD11 . 30565 1 125 . 1 1 12 12 ILE HD12 H 1 0.834 0.00 . . . . . . A 12 ILE HD12 . 30565 1 126 . 1 1 12 12 ILE HD13 H 1 0.834 0.00 . . . . . . A 12 ILE HD13 . 30565 1 127 . 1 1 12 12 ILE C C 13 175.767 0.00 . . . . . . A 12 ILE C . 30565 1 128 . 1 1 12 12 ILE CA C 13 61.086 0.01 . . . . . . A 12 ILE CA . 30565 1 129 . 1 1 12 12 ILE CB C 13 39.085 0.01 . . . . . . A 12 ILE CB . 30565 1 130 . 1 1 12 12 ILE CG1 C 13 27.317 0.00 . . . . . . A 12 ILE CG1 . 30565 1 131 . 1 1 12 12 ILE CG2 C 13 17.480 0.00 . . . . . . A 12 ILE CG2 . 30565 1 132 . 1 1 12 12 ILE CD1 C 13 13.063 0.01 . . . . . . A 12 ILE CD1 . 30565 1 133 . 1 1 12 12 ILE N N 15 119.727 0.01 . . . . . . A 12 ILE N . 30565 1 134 . 1 1 13 13 ASP H H 1 8.403 0.00 . . . . . . A 13 ASP H . 30565 1 135 . 1 1 13 13 ASP HA H 1 4.623 0.00 . . . . . . A 13 ASP HA . 30565 1 136 . 1 1 13 13 ASP HB2 H 1 2.732 0.00 . . . . . . A 13 ASP HB2 . 30565 1 137 . 1 1 13 13 ASP HB3 H 1 2.621 0.00 . . . . . . A 13 ASP HB3 . 30565 1 138 . 1 1 13 13 ASP C C 13 176.247 0.00 . . . . . . A 13 ASP C . 30565 1 139 . 1 1 13 13 ASP CA C 13 54.116 0.01 . . . . . . A 13 ASP CA . 30565 1 140 . 1 1 13 13 ASP CB C 13 41.364 0.01 . . . . . . A 13 ASP CB . 30565 1 141 . 1 1 13 13 ASP N N 15 124.349 0.01 . . . . . . A 13 ASP N . 30565 1 142 . 1 1 14 14 ARG H H 1 8.418 0.00 . . . . . . A 14 ARG H . 30565 1 143 . 1 1 14 14 ARG HA H 1 4.325 0.00 . . . . . . A 14 ARG HA . 30565 1 144 . 1 1 14 14 ARG HB2 H 1 1.929 0.00 . . . . . . A 14 ARG HB2 . 30565 1 145 . 1 1 14 14 ARG HB3 H 1 1.745 0.00 . . . . . . A 14 ARG HB3 . 30565 1 146 . 1 1 14 14 ARG HG2 H 1 1.657 0.00 . . . . . . A 14 ARG HG2 . 30565 1 147 . 1 1 14 14 ARG HG3 H 1 1.610 0.00 . . . . . . A 14 ARG HG3 . 30565 1 148 . 1 1 14 14 ARG HD2 H 1 3.175 0.01 . . . . . . A 14 ARG HD2 . 30565 1 149 . 1 1 14 14 ARG C C 13 176.952 0.00 . . . . . . A 14 ARG C . 30565 1 150 . 1 1 14 14 ARG CA C 13 56.208 0.01 . . . . . . A 14 ARG CA . 30565 1 151 . 1 1 14 14 ARG CB C 13 30.543 0.01 . . . . . . A 14 ARG CB . 30565 1 152 . 1 1 14 14 ARG CG C 13 27.240 0.00 . . . . . . A 14 ARG CG . 30565 1 153 . 1 1 14 14 ARG CD C 13 43.358 0.01 . . . . . . A 14 ARG CD . 30565 1 154 . 1 1 14 14 ARG N N 15 122.609 0.01 . . . . . . A 14 ARG N . 30565 1 155 . 1 1 15 15 GLY H H 1 8.485 0.00 . . . . . . A 15 GLY H . 30565 1 156 . 1 1 15 15 GLY HA2 H 1 3.909 0.00 . . . . . . A 15 GLY HA2 . 30565 1 157 . 1 1 15 15 GLY C C 13 173.920 0.00 . . . . . . A 15 GLY C . 30565 1 158 . 1 1 15 15 GLY CA C 13 45.475 0.01 . . . . . . A 15 GLY CA . 30565 1 159 . 1 1 15 15 GLY N N 15 109.227 0.02 . . . . . . A 15 GLY N . 30565 1 160 . 1 1 16 16 ASP H H 1 8.216 0.00 . . . . . . A 16 ASP H . 30565 1 161 . 1 1 16 16 ASP HA H 1 4.527 0.00 . . . . . . A 16 ASP HA . 30565 1 162 . 1 1 16 16 ASP HB2 H 1 2.605 0.00 . . . . . . A 16 ASP HB2 . 30565 1 163 . 1 1 16 16 ASP C C 13 176.264 0.00 . . . . . . A 16 ASP C . 30565 1 164 . 1 1 16 16 ASP CA C 13 54.253 0.01 . . . . . . A 16 ASP CA . 30565 1 165 . 1 1 16 16 ASP CB C 13 41.036 0.01 . . . . . . A 16 ASP CB . 30565 1 166 . 1 1 16 16 ASP N N 15 119.938 0.00 . . . . . . A 16 ASP N . 30565 1 167 . 1 1 17 17 HIS H H 1 8.390 0.00 . . . . . . A 17 HIS H . 30565 1 168 . 1 1 17 17 HIS HA H 1 4.630 0.00 . . . . . . A 17 HIS HA . 30565 1 169 . 1 1 17 17 HIS HB2 H 1 3.268 0.00 . . . . . . A 17 HIS HB2 . 30565 1 170 . 1 1 17 17 HIS HB3 H 1 3.114 0.00 . . . . . . A 17 HIS HB3 . 30565 1 171 . 1 1 17 17 HIS C C 13 174.399 0.00 . . . . . . A 17 HIS C . 30565 1 172 . 1 1 17 17 HIS CA C 13 55.507 0.01 . . . . . . A 17 HIS CA . 30565 1 173 . 1 1 17 17 HIS CB C 13 29.271 0.02 . . . . . . A 17 HIS CB . 30565 1 174 . 1 1 17 17 HIS N N 15 118.927 0.01 . . . . . . A 17 HIS N . 30565 1 175 . 1 1 18 18 ALA H H 1 8.162 0.00 . . . . . . A 18 ALA H . 30565 1 176 . 1 1 18 18 ALA HA H 1 4.291 0.00 . . . . . . A 18 ALA HA . 30565 1 177 . 1 1 18 18 ALA HB1 H 1 1.306 0.00 . . . . . . A 18 ALA HB1 . 30565 1 178 . 1 1 18 18 ALA HB2 H 1 1.306 0.00 . . . . . . A 18 ALA HB2 . 30565 1 179 . 1 1 18 18 ALA HB3 H 1 1.306 0.00 . . . . . . A 18 ALA HB3 . 30565 1 180 . 1 1 18 18 ALA C C 13 177.428 0.00 . . . . . . A 18 ALA C . 30565 1 181 . 1 1 18 18 ALA CA C 13 52.512 0.01 . . . . . . A 18 ALA CA . 30565 1 182 . 1 1 18 18 ALA CB C 13 19.386 0.00 . . . . . . A 18 ALA CB . 30565 1 183 . 1 1 18 18 ALA N N 15 124.362 0.01 . . . . . . A 18 ALA N . 30565 1 184 . 1 1 19 19 VAL H H 1 8.066 0.00 . . . . . . A 19 VAL H . 30565 1 185 . 1 1 19 19 VAL HA H 1 4.028 0.00 . . . . . . A 19 VAL HA . 30565 1 186 . 1 1 19 19 VAL HB H 1 1.973 0.00 . . . . . . A 19 VAL HB . 30565 1 187 . 1 1 19 19 VAL HG11 H 1 0.850 0.00 . . . . . . A 19 VAL HG11 . 30565 1 188 . 1 1 19 19 VAL HG12 H 1 0.850 0.00 . . . . . . A 19 VAL HG12 . 30565 1 189 . 1 1 19 19 VAL HG13 H 1 0.850 0.00 . . . . . . A 19 VAL HG13 . 30565 1 190 . 1 1 19 19 VAL HG21 H 1 0.884 0.00 . . . . . . A 19 VAL HG21 . 30565 1 191 . 1 1 19 19 VAL HG22 H 1 0.884 0.00 . . . . . . A 19 VAL HG22 . 30565 1 192 . 1 1 19 19 VAL HG23 H 1 0.884 0.00 . . . . . . A 19 VAL HG23 . 30565 1 193 . 1 1 19 19 VAL C C 13 175.748 0.00 . . . . . . A 19 VAL C . 30565 1 194 . 1 1 19 19 VAL CA C 13 62.222 0.01 . . . . . . A 19 VAL CA . 30565 1 195 . 1 1 19 19 VAL CB C 13 32.836 0.01 . . . . . . A 19 VAL CB . 30565 1 196 . 1 1 19 19 VAL CG1 C 13 21.249 0.04 . . . . . . A 19 VAL CG1 . 30565 1 197 . 1 1 19 19 VAL CG2 C 13 20.743 0.10 . . . . . . A 19 VAL CG2 . 30565 1 198 . 1 1 19 19 VAL N N 15 119.308 0.01 . . . . . . A 19 VAL N . 30565 1 199 . 1 1 20 20 HIS H H 1 8.489 0.00 . . . . . . A 20 HIS H . 30565 1 200 . 1 1 20 20 HIS HA H 1 4.715 0.00 . . . . . . A 20 HIS HA . 30565 1 201 . 1 1 20 20 HIS HB2 H 1 3.168 0.00 . . . . . . A 20 HIS HB2 . 30565 1 202 . 1 1 20 20 HIS HB3 H 1 3.078 0.00 . . . . . . A 20 HIS HB3 . 30565 1 203 . 1 1 20 20 HIS C C 13 174.016 0.00 . . . . . . A 20 HIS C . 30565 1 204 . 1 1 20 20 HIS CA C 13 55.166 0.02 . . . . . . A 20 HIS CA . 30565 1 205 . 1 1 20 20 HIS CB C 13 30.074 0.01 . . . . . . A 20 HIS CB . 30565 1 206 . 1 1 20 20 HIS N N 15 123.092 0.01 . . . . . . A 20 HIS N . 30565 1 207 . 1 1 21 21 CYS H H 1 8.407 0.00 . . . . . . A 21 CYS H . 30565 1 208 . 1 1 21 21 CYS HA H 1 4.636 0.01 . . . . . . A 21 CYS HA . 30565 1 209 . 1 1 21 21 CYS HB2 H 1 3.137 0.00 . . . . . . A 21 CYS HB2 . 30565 1 210 . 1 1 21 21 CYS HB3 H 1 2.993 0.01 . . . . . . A 21 CYS HB3 . 30565 1 211 . 1 1 21 21 CYS C C 13 173.100 0.00 . . . . . . A 21 CYS C . 30565 1 212 . 1 1 21 21 CYS CA C 13 55.526 0.01 . . . . . . A 21 CYS CA . 30565 1 213 . 1 1 21 21 CYS CB C 13 40.391 0.01 . . . . . . A 21 CYS CB . 30565 1 214 . 1 1 21 21 CYS N N 15 120.664 0.01 . . . . . . A 21 CYS N . 30565 1 215 . 1 1 22 22 ASP H H 1 8.480 0.00 . . . . . . A 22 ASP H . 30565 1 216 . 1 1 22 22 ASP HA H 1 4.635 0.00 . . . . . . A 22 ASP HA . 30565 1 217 . 1 1 22 22 ASP HB2 H 1 2.850 0.00 . . . . . . A 22 ASP HB2 . 30565 1 218 . 1 1 22 22 ASP HB3 H 1 2.766 0.00 . . . . . . A 22 ASP HB3 . 30565 1 219 . 1 1 22 22 ASP C C 13 176.718 0.00 . . . . . . A 22 ASP C . 30565 1 220 . 1 1 22 22 ASP CA C 13 53.143 0.00 . . . . . . A 22 ASP CA . 30565 1 221 . 1 1 22 22 ASP CB C 13 41.958 0.00 . . . . . . A 22 ASP CB . 30565 1 222 . 1 1 22 22 ASP N N 15 126.376 0.01 . . . . . . A 22 ASP N . 30565 1 223 . 1 1 23 23 LYS H H 1 8.541 0.00 . . . . . . A 23 LYS H . 30565 1 224 . 1 1 23 23 LYS HA H 1 3.926 0.00 . . . . . . A 23 LYS HA . 30565 1 225 . 1 1 23 23 LYS HB2 H 1 1.821 0.00 . . . . . . A 23 LYS HB2 . 30565 1 226 . 1 1 23 23 LYS HG2 H 1 1.488 0.00 . . . . . . A 23 LYS HG2 . 30565 1 227 . 1 1 23 23 LYS HG3 H 1 1.454 0.00 . . . . . . A 23 LYS HG3 . 30565 1 228 . 1 1 23 23 LYS HD2 H 1 1.683 0.00 . . . . . . A 23 LYS HD2 . 30565 1 229 . 1 1 23 23 LYS HE2 H 1 2.990 0.00 . . . . . . A 23 LYS HE2 . 30565 1 230 . 1 1 23 23 LYS C C 13 177.082 0.01 . . . . . . A 23 LYS C . 30565 1 231 . 1 1 23 23 LYS CA C 13 58.526 0.01 . . . . . . A 23 LYS CA . 30565 1 232 . 1 1 23 23 LYS CB C 13 32.183 0.01 . . . . . . A 23 LYS CB . 30565 1 233 . 1 1 23 23 LYS CG C 13 24.975 0.01 . . . . . . A 23 LYS CG . 30565 1 234 . 1 1 23 23 LYS CD C 13 29.171 0.01 . . . . . . A 23 LYS CD . 30565 1 235 . 1 1 23 23 LYS CE C 13 42.138 0.01 . . . . . . A 23 LYS CE . 30565 1 236 . 1 1 23 23 LYS N N 15 123.479 0.01 . . . . . . A 23 LYS N . 30565 1 237 . 1 1 24 24 ALA H H 1 8.078 0.00 . . . . . . A 24 ALA H . 30565 1 238 . 1 1 24 24 ALA HA H 1 4.163 0.00 . . . . . . A 24 ALA HA . 30565 1 239 . 1 1 24 24 ALA HB1 H 1 1.217 0.00 . . . . . . A 24 ALA HB1 . 30565 1 240 . 1 1 24 24 ALA HB2 H 1 1.217 0.00 . . . . . . A 24 ALA HB2 . 30565 1 241 . 1 1 24 24 ALA HB3 H 1 1.217 0.00 . . . . . . A 24 ALA HB3 . 30565 1 242 . 1 1 24 24 ALA C C 13 177.299 0.00 . . . . . . A 24 ALA C . 30565 1 243 . 1 1 24 24 ALA CA C 13 52.870 0.02 . . . . . . A 24 ALA CA . 30565 1 244 . 1 1 24 24 ALA CB C 13 18.868 0.01 . . . . . . A 24 ALA CB . 30565 1 245 . 1 1 24 24 ALA N N 15 119.657 0.01 . . . . . . A 24 ALA N . 30565 1 246 . 1 1 25 25 HIS H H 1 7.848 0.00 . . . . . . A 25 HIS H . 30565 1 247 . 1 1 25 25 HIS HA H 1 4.619 0.43 . . . . . . A 25 HIS HA . 30565 1 248 . 1 1 25 25 HIS HB2 H 1 3.287 0.00 . . . . . . A 25 HIS HB2 . 30565 1 249 . 1 1 25 25 HIS HB3 H 1 3.052 0.00 . . . . . . A 25 HIS HB3 . 30565 1 250 . 1 1 25 25 HIS C C 13 172.797 0.00 . . . . . . A 25 HIS C . 30565 1 251 . 1 1 25 25 HIS CA C 13 53.517 0.02 . . . . . . A 25 HIS CA . 30565 1 252 . 1 1 25 25 HIS CB C 13 29.397 0.00 . . . . . . A 25 HIS CB . 30565 1 253 . 1 1 25 25 HIS N N 15 115.383 0.01 . . . . . . A 25 HIS N . 30565 1 254 . 1 1 26 26 PRO HA H 1 4.365 0.00 . . . . . . A 26 PRO HA . 30565 1 255 . 1 1 26 26 PRO HB2 H 1 2.295 0.00 . . . . . . A 26 PRO HB2 . 30565 1 256 . 1 1 26 26 PRO HB3 H 1 1.990 0.00 . . . . . . A 26 PRO HB3 . 30565 1 257 . 1 1 26 26 PRO HG2 H 1 1.989 0.00 . . . . . . A 26 PRO HG2 . 30565 1 258 . 1 1 26 26 PRO HD2 H 1 3.640 0.00 . . . . . . A 26 PRO HD2 . 30565 1 259 . 1 1 26 26 PRO HD3 H 1 3.444 0.00 . . . . . . A 26 PRO HD3 . 30565 1 260 . 1 1 26 26 PRO C C 13 178.167 0.00 . . . . . . A 26 PRO C . 30565 1 261 . 1 1 26 26 PRO CA C 13 65.251 0.01 . . . . . . A 26 PRO CA . 30565 1 262 . 1 1 26 26 PRO CB C 13 31.981 0.01 . . . . . . A 26 PRO CB . 30565 1 263 . 1 1 26 26 PRO CG C 13 27.151 0.01 . . . . . . A 26 PRO CG . 30565 1 264 . 1 1 26 26 PRO CD C 13 50.456 0.02 . . . . . . A 26 PRO CD . 30565 1 265 . 1 1 27 27 ASN H H 1 8.921 0.00 . . . . . . A 27 ASN H . 30565 1 266 . 1 1 27 27 ASN HA H 1 4.616 0.00 . . . . . . A 27 ASN HA . 30565 1 267 . 1 1 27 27 ASN HB2 H 1 2.931 0.01 . . . . . . A 27 ASN HB2 . 30565 1 268 . 1 1 27 27 ASN HB3 H 1 2.901 0.00 . . . . . . A 27 ASN HB3 . 30565 1 269 . 1 1 27 27 ASN C C 13 176.765 0.00 . . . . . . A 27 ASN C . 30565 1 270 . 1 1 27 27 ASN CA C 13 55.393 0.01 . . . . . . A 27 ASN CA . 30565 1 271 . 1 1 27 27 ASN CB C 13 37.737 0.00 . . . . . . A 27 ASN CB . 30565 1 272 . 1 1 27 27 ASN N N 15 117.497 0.01 . . . . . . A 27 ASN N . 30565 1 273 . 1 1 28 28 THR H H 1 8.182 0.00 . . . . . . A 28 THR H . 30565 1 274 . 1 1 28 28 THR HA H 1 4.337 0.00 . . . . . . A 28 THR HA . 30565 1 275 . 1 1 28 28 THR HB H 1 4.499 0.00 . . . . . . A 28 THR HB . 30565 1 276 . 1 1 28 28 THR HG21 H 1 1.304 0.00 . . . . . . A 28 THR HG21 . 30565 1 277 . 1 1 28 28 THR HG22 H 1 1.304 0.00 . . . . . . A 28 THR HG22 . 30565 1 278 . 1 1 28 28 THR HG23 H 1 1.304 0.00 . . . . . . A 28 THR HG23 . 30565 1 279 . 1 1 28 28 THR C C 13 174.926 0.00 . . . . . . A 28 THR C . 30565 1 280 . 1 1 28 28 THR CA C 13 63.019 0.01 . . . . . . A 28 THR CA . 30565 1 281 . 1 1 28 28 THR CB C 13 69.645 0.01 . . . . . . A 28 THR CB . 30565 1 282 . 1 1 28 28 THR CG2 C 13 21.849 0.02 . . . . . . A 28 THR CG2 . 30565 1 283 . 1 1 28 28 THR N N 15 110.899 0.01 . . . . . . A 28 THR N . 30565 1 284 . 1 1 29 29 CYS H H 1 7.729 0.00 . . . . . . A 29 CYS H . 30565 1 285 . 1 1 29 29 CYS HA H 1 4.653 0.00 . . . . . . A 29 CYS HA . 30565 1 286 . 1 1 29 29 CYS HB2 H 1 3.235 0.00 . . . . . . A 29 CYS HB2 . 30565 1 287 . 1 1 29 29 CYS HB3 H 1 3.203 0.00 . . . . . . A 29 CYS HB3 . 30565 1 288 . 1 1 29 29 CYS C C 13 174.216 0.00 . . . . . . A 29 CYS C . 30565 1 289 . 1 1 29 29 CYS CA C 13 56.610 0.03 . . . . . . A 29 CYS CA . 30565 1 290 . 1 1 29 29 CYS CB C 13 43.214 0.01 . . . . . . A 29 CYS CB . 30565 1 291 . 1 1 29 29 CYS N N 15 119.993 0.01 . . . . . . A 29 CYS N . 30565 1 292 . 1 1 30 30 LYS H H 1 8.081 0.07 . . . . . . A 30 LYS H . 30565 1 293 . 1 1 30 30 LYS HA H 1 4.302 0.00 . . . . . . A 30 LYS HA . 30565 1 294 . 1 1 30 30 LYS HB2 H 1 1.838 0.00 . . . . . . A 30 LYS HB2 . 30565 1 295 . 1 1 30 30 LYS HB3 H 1 1.747 0.00 . . . . . . A 30 LYS HB3 . 30565 1 296 . 1 1 30 30 LYS HG2 H 1 1.449 0.00 . . . . . . A 30 LYS HG2 . 30565 1 297 . 1 1 30 30 LYS HG3 H 1 1.399 0.00 . . . . . . A 30 LYS HG3 . 30565 1 298 . 1 1 30 30 LYS HD2 H 1 1.673 0.00 . . . . . . A 30 LYS HD2 . 30565 1 299 . 1 1 30 30 LYS HE2 H 1 2.992 0.00 . . . . . . A 30 LYS HE2 . 30565 1 300 . 1 1 30 30 LYS C C 13 176.347 0.00 . . . . . . A 30 LYS C . 30565 1 301 . 1 1 30 30 LYS CA C 13 56.452 0.02 . . . . . . A 30 LYS CA . 30565 1 302 . 1 1 30 30 LYS CB C 13 33.151 0.01 . . . . . . A 30 LYS CB . 30565 1 303 . 1 1 30 30 LYS CG C 13 24.858 0.01 . . . . . . A 30 LYS CG . 30565 1 304 . 1 1 30 30 LYS CD C 13 29.155 0.02 . . . . . . A 30 LYS CD . 30565 1 305 . 1 1 30 30 LYS CE C 13 42.239 0.00 . . . . . . A 30 LYS CE . 30565 1 306 . 1 1 30 30 LYS N N 15 122.216 0.01 . . . . . . A 30 LYS N . 30565 1 307 . 1 1 31 31 LYS H H 1 8.291 0.00 . . . . . . A 31 LYS H . 30565 1 308 . 1 1 31 31 LYS HA H 1 4.284 0.00 . . . . . . A 31 LYS HA . 30565 1 309 . 1 1 31 31 LYS HB2 H 1 1.793 0.01 . . . . . . A 31 LYS HB2 . 30565 1 310 . 1 1 31 31 LYS HB3 H 1 1.740 0.00 . . . . . . A 31 LYS HB3 . 30565 1 311 . 1 1 31 31 LYS HG2 H 1 1.449 0.00 . . . . . . A 31 LYS HG2 . 30565 1 312 . 1 1 31 31 LYS HG3 H 1 1.399 0.00 . . . . . . A 31 LYS HG3 . 30565 1 313 . 1 1 31 31 LYS HD2 H 1 1.673 0.00 . . . . . . A 31 LYS HD2 . 30565 1 314 . 1 1 31 31 LYS HE2 H 1 2.992 0.00 . . . . . . A 31 LYS HE2 . 30565 1 315 . 1 1 31 31 LYS C C 13 176.563 0.01 . . . . . . A 31 LYS C . 30565 1 316 . 1 1 31 31 LYS CA C 13 56.435 0.01 . . . . . . A 31 LYS CA . 30565 1 317 . 1 1 31 31 LYS CB C 13 33.117 0.01 . . . . . . A 31 LYS CB . 30565 1 318 . 1 1 31 31 LYS CG C 13 24.858 0.01 . . . . . . A 31 LYS CG . 30565 1 319 . 1 1 31 31 LYS CD C 13 29.157 0.02 . . . . . . A 31 LYS CD . 30565 1 320 . 1 1 31 31 LYS CE C 13 42.227 0.00 . . . . . . A 31 LYS CE . 30565 1 321 . 1 1 31 31 LYS N N 15 122.680 0.04 . . . . . . A 31 LYS N . 30565 1 322 . 1 1 32 32 LYS H H 1 8.365 0.00 . . . . . . A 32 LYS H . 30565 1 323 . 1 1 32 32 LYS HA H 1 4.272 0.00 . . . . . . A 32 LYS HA . 30565 1 324 . 1 1 32 32 LYS HB2 H 1 1.790 0.01 . . . . . . A 32 LYS HB2 . 30565 1 325 . 1 1 32 32 LYS HB3 H 1 1.740 0.00 . . . . . . A 32 LYS HB3 . 30565 1 326 . 1 1 32 32 LYS HG2 H 1 1.448 0.00 . . . . . . A 32 LYS HG2 . 30565 1 327 . 1 1 32 32 LYS HG3 H 1 1.397 0.00 . . . . . . A 32 LYS HG3 . 30565 1 328 . 1 1 32 32 LYS HD2 H 1 1.673 0.00 . . . . . . A 32 LYS HD2 . 30565 1 329 . 1 1 32 32 LYS HE2 H 1 2.991 0.00 . . . . . . A 32 LYS HE2 . 30565 1 330 . 1 1 32 32 LYS C C 13 176.426 0.00 . . . . . . A 32 LYS C . 30565 1 331 . 1 1 32 32 LYS CA C 13 56.424 0.01 . . . . . . A 32 LYS CA . 30565 1 332 . 1 1 32 32 LYS CB C 13 33.042 0.01 . . . . . . A 32 LYS CB . 30565 1 333 . 1 1 32 32 LYS CG C 13 24.821 0.01 . . . . . . A 32 LYS CG . 30565 1 334 . 1 1 32 32 LYS CD C 13 29.154 0.02 . . . . . . A 32 LYS CD . 30565 1 335 . 1 1 32 32 LYS CE C 13 42.206 0.00 . . . . . . A 32 LYS CE . 30565 1 336 . 1 1 32 32 LYS N N 15 123.151 0.01 . . . . . . A 32 LYS N . 30565 1 337 . 1 1 33 33 GLN H H 1 8.401 0.00 . . . . . . A 33 GLN H . 30565 1 338 . 1 1 33 33 GLN HA H 1 4.299 0.00 . . . . . . A 33 GLN HA . 30565 1 339 . 1 1 33 33 GLN HB2 H 1 2.062 0.00 . . . . . . A 33 GLN HB2 . 30565 1 340 . 1 1 33 33 GLN HB3 H 1 1.953 0.00 . . . . . . A 33 GLN HB3 . 30565 1 341 . 1 1 33 33 GLN HG2 H 1 2.352 0.00 . . . . . . A 33 GLN HG2 . 30565 1 342 . 1 1 33 33 GLN C C 13 175.432 0.00 . . . . . . A 33 GLN C . 30565 1 343 . 1 1 33 33 GLN CA C 13 55.578 0.01 . . . . . . A 33 GLN CA . 30565 1 344 . 1 1 33 33 GLN CB C 13 29.729 0.00 . . . . . . A 33 GLN CB . 30565 1 345 . 1 1 33 33 GLN CG C 13 33.793 0.01 . . . . . . A 33 GLN CG . 30565 1 346 . 1 1 33 33 GLN N N 15 122.194 0.01 . . . . . . A 33 GLN N . 30565 1 347 . 1 1 34 34 ALA H H 1 8.391 0.00 . . . . . . A 34 ALA H . 30565 1 348 . 1 1 34 34 ALA HA H 1 4.271 0.00 . . . . . . A 34 ALA HA . 30565 1 349 . 1 1 34 34 ALA HB1 H 1 1.347 0.00 . . . . . . A 34 ALA HB1 . 30565 1 350 . 1 1 34 34 ALA HB2 H 1 1.347 0.00 . . . . . . A 34 ALA HB2 . 30565 1 351 . 1 1 34 34 ALA HB3 H 1 1.347 0.00 . . . . . . A 34 ALA HB3 . 30565 1 352 . 1 1 34 34 ALA C C 13 177.085 0.00 . . . . . . A 34 ALA C . 30565 1 353 . 1 1 34 34 ALA CA C 13 52.455 0.01 . . . . . . A 34 ALA CA . 30565 1 354 . 1 1 34 34 ALA CB C 13 19.416 0.00 . . . . . . A 34 ALA CB . 30565 1 355 . 1 1 34 34 ALA N N 15 125.862 0.01 . . . . . . A 34 ALA N . 30565 1 356 . 1 1 35 35 ASN H H 1 8.449 0.00 . . . . . . A 35 ASN H . 30565 1 357 . 1 1 35 35 ASN HA H 1 4.925 0.00 . . . . . . A 35 ASN HA . 30565 1 358 . 1 1 35 35 ASN HB2 H 1 2.810 0.00 . . . . . . A 35 ASN HB2 . 30565 1 359 . 1 1 35 35 ASN HB3 H 1 2.692 0.00 . . . . . . A 35 ASN HB3 . 30565 1 360 . 1 1 35 35 ASN C C 13 173.616 0.00 . . . . . . A 35 ASN C . 30565 1 361 . 1 1 35 35 ASN CA C 13 51.224 0.00 . . . . . . A 35 ASN CA . 30565 1 362 . 1 1 35 35 ASN CB C 13 38.986 0.00 . . . . . . A 35 ASN CB . 30565 1 363 . 1 1 35 35 ASN N N 15 118.986 0.00 . . . . . . A 35 ASN N . 30565 1 364 . 1 1 36 36 PRO HA H 1 4.348 0.00 . . . . . . A 36 PRO HA . 30565 1 365 . 1 1 36 36 PRO HB2 H 1 2.150 0.00 . . . . . . A 36 PRO HB2 . 30565 1 366 . 1 1 36 36 PRO HB3 H 1 1.687 0.00 . . . . . . A 36 PRO HB3 . 30565 1 367 . 1 1 36 36 PRO HG2 H 1 1.914 0.00 . . . . . . A 36 PRO HG2 . 30565 1 368 . 1 1 36 36 PRO HG3 H 1 1.703 0.00 . . . . . . A 36 PRO HG3 . 30565 1 369 . 1 1 36 36 PRO HD2 H 1 3.730 0.00 . . . . . . A 36 PRO HD2 . 30565 1 370 . 1 1 36 36 PRO HD3 H 1 3.652 0.00 . . . . . . A 36 PRO HD3 . 30565 1 371 . 1 1 36 36 PRO C C 13 176.553 0.00 . . . . . . A 36 PRO C . 30565 1 372 . 1 1 36 36 PRO CA C 13 63.473 0.01 . . . . . . A 36 PRO CA . 30565 1 373 . 1 1 36 36 PRO CB C 13 32.014 0.01 . . . . . . A 36 PRO CB . 30565 1 374 . 1 1 36 36 PRO CG C 13 26.880 0.00 . . . . . . A 36 PRO CG . 30565 1 375 . 1 1 36 36 PRO CD C 13 50.663 0.01 . . . . . . A 36 PRO CD . 30565 1 376 . 1 1 37 37 TYR H H 1 8.101 0.00 . . . . . . A 37 TYR H . 30565 1 377 . 1 1 37 37 TYR HA H 1 4.528 0.00 . . . . . . A 37 TYR HA . 30565 1 378 . 1 1 37 37 TYR HB2 H 1 3.047 0.00 . . . . . . A 37 TYR HB2 . 30565 1 379 . 1 1 37 37 TYR HB3 H 1 2.943 0.00 . . . . . . A 37 TYR HB3 . 30565 1 380 . 1 1 37 37 TYR C C 13 175.729 0.00 . . . . . . A 37 TYR C . 30565 1 381 . 1 1 37 37 TYR CA C 13 57.903 0.00 . . . . . . A 37 TYR CA . 30565 1 382 . 1 1 37 37 TYR CB C 13 38.355 0.01 . . . . . . A 37 TYR CB . 30565 1 383 . 1 1 37 37 TYR N N 15 119.767 0.01 . . . . . . A 37 TYR N . 30565 1 384 . 1 1 38 38 ARG H H 1 7.958 0.00 . . . . . . A 38 ARG H . 30565 1 385 . 1 1 38 38 ARG HA H 1 4.273 0.00 . . . . . . A 38 ARG HA . 30565 1 386 . 1 1 38 38 ARG HB2 H 1 1.805 0.00 . . . . . . A 38 ARG HB2 . 30565 1 387 . 1 1 38 38 ARG HB3 H 1 1.711 0.00 . . . . . . A 38 ARG HB3 . 30565 1 388 . 1 1 38 38 ARG HG2 H 1 1.558 0.00 . . . . . . A 38 ARG HG2 . 30565 1 389 . 1 1 38 38 ARG HD2 H 1 3.171 0.00 . . . . . . A 38 ARG HD2 . 30565 1 390 . 1 1 38 38 ARG C C 13 175.625 0.01 . . . . . . A 38 ARG C . 30565 1 391 . 1 1 38 38 ARG CA C 13 55.855 0.04 . . . . . . A 38 ARG CA . 30565 1 392 . 1 1 38 38 ARG CB C 13 31.003 0.02 . . . . . . A 38 ARG CB . 30565 1 393 . 1 1 38 38 ARG CG C 13 27.025 0.01 . . . . . . A 38 ARG CG . 30565 1 394 . 1 1 38 38 ARG CD C 13 43.449 0.01 . . . . . . A 38 ARG CD . 30565 1 395 . 1 1 38 38 ARG N N 15 122.875 0.01 . . . . . . A 38 ARG N . 30565 1 396 . 1 1 39 39 ARG H H 1 8.302 0.00 . . . . . . A 39 ARG H . 30565 1 397 . 1 1 39 39 ARG HA H 1 4.268 0.00 . . . . . . A 39 ARG HA . 30565 1 398 . 1 1 39 39 ARG HB2 H 1 1.851 0.00 . . . . . . A 39 ARG HB2 . 30565 1 399 . 1 1 39 39 ARG HB3 H 1 1.765 0.00 . . . . . . A 39 ARG HB3 . 30565 1 400 . 1 1 39 39 ARG HG2 H 1 1.651 0.00 . . . . . . A 39 ARG HG2 . 30565 1 401 . 1 1 39 39 ARG HG3 H 1 1.619 0.00 . . . . . . A 39 ARG HG3 . 30565 1 402 . 1 1 39 39 ARG HD2 H 1 3.199 0.00 . . . . . . A 39 ARG HD2 . 30565 1 403 . 1 1 39 39 ARG C C 13 176.770 0.00 . . . . . . A 39 ARG C . 30565 1 404 . 1 1 39 39 ARG CA C 13 56.456 0.01 . . . . . . A 39 ARG CA . 30565 1 405 . 1 1 39 39 ARG CB C 13 30.794 0.01 . . . . . . A 39 ARG CB . 30565 1 406 . 1 1 39 39 ARG CG C 13 27.202 0.01 . . . . . . A 39 ARG CG . 30565 1 407 . 1 1 39 39 ARG CD C 13 43.435 0.00 . . . . . . A 39 ARG CD . 30565 1 408 . 1 1 39 39 ARG N N 15 122.561 0.04 . . . . . . A 39 ARG N . 30565 1 409 . 1 1 40 40 GLY H H 1 8.472 0.00 . . . . . . A 40 GLY H . 30565 1 410 . 1 1 40 40 GLY HA2 H 1 3.962 0.00 . . . . . . A 40 GLY HA2 . 30565 1 411 . 1 1 40 40 GLY C C 13 173.828 0.00 . . . . . . A 40 GLY C . 30565 1 412 . 1 1 40 40 GLY CA C 13 45.346 0.01 . . . . . . A 40 GLY CA . 30565 1 413 . 1 1 40 40 GLY N N 15 110.392 0.01 . . . . . . A 40 GLY N . 30565 1 414 . 1 1 41 41 CYS H H 1 8.298 0.00 . . . . . . A 41 CYS H . 30565 1 415 . 1 1 41 41 CYS HA H 1 4.632 0.00 . . . . . . A 41 CYS HA . 30565 1 416 . 1 1 41 41 CYS HB2 H 1 3.162 0.01 . . . . . . A 41 CYS HB2 . 30565 1 417 . 1 1 41 41 CYS HB3 H 1 3.122 0.00 . . . . . . A 41 CYS HB3 . 30565 1 418 . 1 1 41 41 CYS C C 13 174.687 0.00 . . . . . . A 41 CYS C . 30565 1 419 . 1 1 41 41 CYS CA C 13 56.196 0.01 . . . . . . A 41 CYS CA . 30565 1 420 . 1 1 41 41 CYS CB C 13 42.732 0.00 . . . . . . A 41 CYS CB . 30565 1 421 . 1 1 41 41 CYS N N 15 118.076 0.00 . . . . . . A 41 CYS N . 30565 1 422 . 1 1 42 42 GLY H H 1 8.760 0.00 . . . . . . A 42 GLY H . 30565 1 423 . 1 1 42 42 GLY HA2 H 1 4.102 0.00 . . . . . . A 42 GLY HA2 . 30565 1 424 . 1 1 42 42 GLY HA3 H 1 3.953 0.00 . . . . . . A 42 GLY HA3 . 30565 1 425 . 1 1 42 42 GLY C C 13 174.569 0.01 . . . . . . A 42 GLY C . 30565 1 426 . 1 1 42 42 GLY CA C 13 45.482 0.01 . . . . . . A 42 GLY CA . 30565 1 427 . 1 1 42 42 GLY N N 15 112.326 0.01 . . . . . . A 42 GLY N . 30565 1 428 . 1 1 43 43 VAL H H 1 8.043 0.00 . . . . . . A 43 VAL H . 30565 1 429 . 1 1 43 43 VAL HA H 1 4.076 0.00 . . . . . . A 43 VAL HA . 30565 1 430 . 1 1 43 43 VAL HB H 1 2.147 0.00 . . . . . . A 43 VAL HB . 30565 1 431 . 1 1 43 43 VAL HG11 H 1 0.949 0.00 . . . . . . A 43 VAL HG11 . 30565 1 432 . 1 1 43 43 VAL HG12 H 1 0.949 0.00 . . . . . . A 43 VAL HG12 . 30565 1 433 . 1 1 43 43 VAL HG13 H 1 0.949 0.00 . . . . . . A 43 VAL HG13 . 30565 1 434 . 1 1 43 43 VAL HG21 H 1 0.925 0.00 . . . . . . A 43 VAL HG21 . 30565 1 435 . 1 1 43 43 VAL HG22 H 1 0.925 0.00 . . . . . . A 43 VAL HG22 . 30565 1 436 . 1 1 43 43 VAL HG23 H 1 0.925 0.00 . . . . . . A 43 VAL HG23 . 30565 1 437 . 1 1 43 43 VAL C C 13 177.356 0.00 . . . . . . A 43 VAL C . 30565 1 438 . 1 1 43 43 VAL CA C 13 63.159 0.01 . . . . . . A 43 VAL CA . 30565 1 439 . 1 1 43 43 VAL CB C 13 32.462 0.01 . . . . . . A 43 VAL CB . 30565 1 440 . 1 1 43 43 VAL CG1 C 13 21.282 0.02 . . . . . . A 43 VAL CG1 . 30565 1 441 . 1 1 43 43 VAL CG2 C 13 20.324 0.01 . . . . . . A 43 VAL CG2 . 30565 1 442 . 1 1 43 43 VAL N N 15 118.994 0.01 . . . . . . A 43 VAL N . 30565 1 443 . 1 1 44 44 LEU H H 1 8.384 0.00 . . . . . . A 44 LEU H . 30565 1 444 . 1 1 44 44 LEU HA H 1 4.217 0.00 . . . . . . A 44 LEU HA . 30565 1 445 . 1 1 44 44 LEU HB2 H 1 1.735 0.00 . . . . . . A 44 LEU HB2 . 30565 1 446 . 1 1 44 44 LEU HB3 H 1 1.589 0.00 . . . . . . A 44 LEU HB3 . 30565 1 447 . 1 1 44 44 LEU HG H 1 1.634 0.00 . . . . . . A 44 LEU HG . 30565 1 448 . 1 1 44 44 LEU HD11 H 1 0.920 0.00 . . . . . . A 44 LEU HD11 . 30565 1 449 . 1 1 44 44 LEU HD12 H 1 0.920 0.00 . . . . . . A 44 LEU HD12 . 30565 1 450 . 1 1 44 44 LEU HD13 H 1 0.920 0.00 . . . . . . A 44 LEU HD13 . 30565 1 451 . 1 1 44 44 LEU HD21 H 1 0.865 0.00 . . . . . . A 44 LEU HD21 . 30565 1 452 . 1 1 44 44 LEU HD22 H 1 0.865 0.00 . . . . . . A 44 LEU HD22 . 30565 1 453 . 1 1 44 44 LEU HD23 H 1 0.865 0.00 . . . . . . A 44 LEU HD23 . 30565 1 454 . 1 1 44 44 LEU C C 13 177.995 0.00 . . . . . . A 44 LEU C . 30565 1 455 . 1 1 44 44 LEU CA C 13 56.462 0.01 . . . . . . A 44 LEU CA . 30565 1 456 . 1 1 44 44 LEU CB C 13 41.660 0.00 . . . . . . A 44 LEU CB . 30565 1 457 . 1 1 44 44 LEU CG C 13 27.042 0.02 . . . . . . A 44 LEU CG . 30565 1 458 . 1 1 44 44 LEU CD1 C 13 24.892 0.00 . . . . . . A 44 LEU CD1 . 30565 1 459 . 1 1 44 44 LEU CD2 C 13 23.283 0.01 . . . . . . A 44 LEU CD2 . 30565 1 460 . 1 1 44 44 LEU N N 15 122.743 0.01 . . . . . . A 44 LEU N . 30565 1 461 . 1 1 45 45 GLU H H 1 8.207 0.00 . . . . . . A 45 GLU H . 30565 1 462 . 1 1 45 45 GLU HA H 1 4.246 0.00 . . . . . . A 45 GLU HA . 30565 1 463 . 1 1 45 45 GLU HB2 H 1 2.107 0.01 . . . . . . A 45 GLU HB2 . 30565 1 464 . 1 1 45 45 GLU HB3 H 1 2.081 0.00 . . . . . . A 45 GLU HB3 . 30565 1 465 . 1 1 45 45 GLU HG2 H 1 2.316 0.00 . . . . . . A 45 GLU HG2 . 30565 1 466 . 1 1 45 45 GLU HG3 H 1 2.239 0.00 . . . . . . A 45 GLU HG3 . 30565 1 467 . 1 1 45 45 GLU C C 13 176.926 0.00 . . . . . . A 45 GLU C . 30565 1 468 . 1 1 45 45 GLU CA C 13 57.231 0.00 . . . . . . A 45 GLU CA . 30565 1 469 . 1 1 45 45 GLU CB C 13 30.099 0.01 . . . . . . A 45 GLU CB . 30565 1 470 . 1 1 45 45 GLU CG C 13 36.596 0.01 . . . . . . A 45 GLU CG . 30565 1 471 . 1 1 45 45 GLU N N 15 118.536 0.01 . . . . . . A 45 GLU N . 30565 1 472 . 1 1 46 46 GLY H H 1 8.174 0.00 . . . . . . A 46 GLY H . 30565 1 473 . 1 1 46 46 GLY HA2 H 1 4.062 0.00 . . . . . . A 46 GLY HA2 . 30565 1 474 . 1 1 46 46 GLY HA3 H 1 3.869 0.00 . . . . . . A 46 GLY HA3 . 30565 1 475 . 1 1 46 46 GLY C C 13 174.081 0.00 . . . . . . A 46 GLY C . 30565 1 476 . 1 1 46 46 GLY CA C 13 45.522 0.01 . . . . . . A 46 GLY CA . 30565 1 477 . 1 1 46 46 GLY N N 15 108.560 0.01 . . . . . . A 46 GLY N . 30565 1 478 . 1 1 47 47 CYS H H 1 8.128 0.00 . . . . . . A 47 CYS H . 30565 1 479 . 1 1 47 47 CYS HA H 1 4.576 0.00 . . . . . . A 47 CYS HA . 30565 1 480 . 1 1 47 47 CYS HB2 H 1 3.146 0.00 . . . . . . A 47 CYS HB2 . 30565 1 481 . 1 1 47 47 CYS HB3 H 1 2.995 0.00 . . . . . . A 47 CYS HB3 . 30565 1 482 . 1 1 47 47 CYS C C 13 174.157 0.01 . . . . . . A 47 CYS C . 30565 1 483 . 1 1 47 47 CYS CA C 13 56.311 0.01 . . . . . . A 47 CYS CA . 30565 1 484 . 1 1 47 47 CYS CB C 13 41.918 0.00 . . . . . . A 47 CYS CB . 30565 1 485 . 1 1 47 47 CYS N N 15 117.746 0.00 . . . . . . A 47 CYS N . 30565 1 486 . 1 1 48 48 HIS H H 1 8.542 0.00 . . . . . . A 48 HIS H . 30565 1 487 . 1 1 48 48 HIS HA H 1 4.648 0.00 . . . . . . A 48 HIS HA . 30565 1 488 . 1 1 48 48 HIS HB2 H 1 3.212 0.00 . . . . . . A 48 HIS HB2 . 30565 1 489 . 1 1 48 48 HIS HB3 H 1 3.135 0.00 . . . . . . A 48 HIS HB3 . 30565 1 490 . 1 1 48 48 HIS C C 13 174.423 0.00 . . . . . . A 48 HIS C . 30565 1 491 . 1 1 48 48 HIS CA C 13 55.827 0.04 . . . . . . A 48 HIS CA . 30565 1 492 . 1 1 48 48 HIS CB C 13 29.623 0.01 . . . . . . A 48 HIS CB . 30565 1 493 . 1 1 48 48 HIS N N 15 121.010 0.01 . . . . . . A 48 HIS N . 30565 1 494 . 1 1 49 49 ARG H H 1 8.330 0.00 . . . . . . A 49 ARG H . 30565 1 495 . 1 1 49 49 ARG HA H 1 4.321 0.00 . . . . . . A 49 ARG HA . 30565 1 496 . 1 1 49 49 ARG HB2 H 1 1.807 0.00 . . . . . . A 49 ARG HB2 . 30565 1 497 . 1 1 49 49 ARG HB3 H 1 1.715 0.01 . . . . . . A 49 ARG HB3 . 30565 1 498 . 1 1 49 49 ARG HG2 H 1 1.572 0.00 . . . . . . A 49 ARG HG2 . 30565 1 499 . 1 1 49 49 ARG C C 13 176.069 0.00 . . . . . . A 49 ARG C . 30565 1 500 . 1 1 49 49 ARG CA C 13 56.134 0.01 . . . . . . A 49 ARG CA . 30565 1 501 . 1 1 49 49 ARG CB C 13 31.057 0.01 . . . . . . A 49 ARG CB . 30565 1 502 . 1 1 49 49 ARG CG C 13 27.145 0.01 . . . . . . A 49 ARG CG . 30565 1 503 . 1 1 49 49 ARG CD C 13 43.386 0.00 . . . . . . A 49 ARG CD . 30565 1 504 . 1 1 49 49 ARG N N 15 122.820 0.01 . . . . . . A 49 ARG N . 30565 1 505 . 1 1 50 50 GLU H H 1 8.648 0.00 . . . . . . A 50 GLU H . 30565 1 506 . 1 1 50 50 GLU HA H 1 4.369 0.00 . . . . . . A 50 GLU HA . 30565 1 507 . 1 1 50 50 GLU HB2 H 1 2.086 0.00 . . . . . . A 50 GLU HB2 . 30565 1 508 . 1 1 50 50 GLU HB3 H 1 1.953 0.00 . . . . . . A 50 GLU HB3 . 30565 1 509 . 1 1 50 50 GLU HG2 H 1 2.283 0.00 . . . . . . A 50 GLU HG2 . 30565 1 510 . 1 1 50 50 GLU C C 13 176.658 0.00 . . . . . . A 50 GLU C . 30565 1 511 . 1 1 50 50 GLU CA C 13 56.601 0.01 . . . . . . A 50 GLU CA . 30565 1 512 . 1 1 50 50 GLU CB C 13 30.201 0.01 . . . . . . A 50 GLU CB . 30565 1 513 . 1 1 50 50 GLU CG C 13 36.220 0.01 . . . . . . A 50 GLU CG . 30565 1 514 . 1 1 50 50 GLU N N 15 122.679 0.02 . . . . . . A 50 GLU N . 30565 1 515 . 1 1 51 51 THR H H 1 8.251 0.00 . . . . . . A 51 THR H . 30565 1 516 . 1 1 51 51 THR HA H 1 4.381 0.00 . . . . . . A 51 THR HA . 30565 1 517 . 1 1 51 51 THR HB H 1 4.268 0.00 . . . . . . A 51 THR HB . 30565 1 518 . 1 1 51 51 THR HG21 H 1 1.194 0.00 . . . . . . A 51 THR HG21 . 30565 1 519 . 1 1 51 51 THR HG22 H 1 1.194 0.00 . . . . . . A 51 THR HG22 . 30565 1 520 . 1 1 51 51 THR HG23 H 1 1.194 0.00 . . . . . . A 51 THR HG23 . 30565 1 521 . 1 1 51 51 THR C C 13 174.754 0.00 . . . . . . A 51 THR C . 30565 1 522 . 1 1 51 51 THR CA C 13 61.737 0.01 . . . . . . A 51 THR CA . 30565 1 523 . 1 1 51 51 THR CB C 13 69.945 0.01 . . . . . . A 51 THR CB . 30565 1 524 . 1 1 51 51 THR CG2 C 13 21.468 0.08 . . . . . . A 51 THR CG2 . 30565 1 525 . 1 1 51 51 THR N N 15 114.796 0.01 . . . . . . A 51 THR N . 30565 1 526 . 1 1 52 52 GLY H H 1 8.260 0.00 . . . . . . A 52 GLY H . 30565 1 527 . 1 1 52 52 GLY HA2 H 1 4.146 0.00 . . . . . . A 52 GLY HA2 . 30565 1 528 . 1 1 52 52 GLY HA3 H 1 4.072 0.00 . . . . . . A 52 GLY HA3 . 30565 1 529 . 1 1 52 52 GLY C C 13 171.492 0.00 . . . . . . A 52 GLY C . 30565 1 530 . 1 1 52 52 GLY CA C 13 44.631 0.01 . . . . . . A 52 GLY CA . 30565 1 531 . 1 1 52 52 GLY N N 15 111.357 0.01 . . . . . . A 52 GLY N . 30565 1 532 . 1 1 53 53 PRO HA H 1 4.428 0.00 . . . . . . A 53 PRO HA . 30565 1 533 . 1 1 53 53 PRO HB2 H 1 2.248 0.00 . . . . . . A 53 PRO HB2 . 30565 1 534 . 1 1 53 53 PRO HB3 H 1 1.884 0.00 . . . . . . A 53 PRO HB3 . 30565 1 535 . 1 1 53 53 PRO HG2 H 1 1.989 0.00 . . . . . . A 53 PRO HG2 . 30565 1 536 . 1 1 53 53 PRO HD2 H 1 3.597 0.00 . . . . . . A 53 PRO HD2 . 30565 1 537 . 1 1 53 53 PRO C C 13 176.852 0.00 . . . . . . A 53 PRO C . 30565 1 538 . 1 1 53 53 PRO CA C 13 62.933 0.01 . . . . . . A 53 PRO CA . 30565 1 539 . 1 1 53 53 PRO CB C 13 32.208 0.02 . . . . . . A 53 PRO CB . 30565 1 540 . 1 1 53 53 PRO CG C 13 27.157 0.00 . . . . . . A 53 PRO CG . 30565 1 541 . 1 1 53 53 PRO CD C 13 49.797 0.00 . . . . . . A 53 PRO CD . 30565 1 542 . 1 1 54 54 LYS H H 1 8.412 0.00 . . . . . . A 54 LYS H . 30565 1 543 . 1 1 54 54 LYS HA H 1 4.580 0.00 . . . . . . A 54 LYS HA . 30565 1 544 . 1 1 54 54 LYS HB2 H 1 1.817 0.00 . . . . . . A 54 LYS HB2 . 30565 1 545 . 1 1 54 54 LYS HB3 H 1 1.725 0.00 . . . . . . A 54 LYS HB3 . 30565 1 546 . 1 1 54 54 LYS HG2 H 1 1.488 0.00 . . . . . . A 54 LYS HG2 . 30565 1 547 . 1 1 54 54 LYS HD2 H 1 1.683 0.00 . . . . . . A 54 LYS HD2 . 30565 1 548 . 1 1 54 54 LYS HE2 H 1 2.991 0.00 . . . . . . A 54 LYS HE2 . 30565 1 549 . 1 1 54 54 LYS C C 13 174.703 0.00 . . . . . . A 54 LYS C . 30565 1 550 . 1 1 54 54 LYS CA C 13 54.229 0.00 . . . . . . A 54 LYS CA . 30565 1 551 . 1 1 54 54 LYS CB C 13 32.577 0.01 . . . . . . A 54 LYS CB . 30565 1 552 . 1 1 54 54 LYS CG C 13 24.547 0.00 . . . . . . A 54 LYS CG . 30565 1 553 . 1 1 54 54 LYS CD C 13 29.166 0.00 . . . . . . A 54 LYS CD . 30565 1 554 . 1 1 54 54 LYS CE C 13 42.184 0.00 . . . . . . A 54 LYS CE . 30565 1 555 . 1 1 54 54 LYS N N 15 123.244 0.01 . . . . . . A 54 LYS N . 30565 1 556 . 1 1 55 55 PRO HA H 1 4.475 0.00 . . . . . . A 55 PRO HA . 30565 1 557 . 1 1 55 55 PRO HB2 H 1 2.295 0.00 . . . . . . A 55 PRO HB2 . 30565 1 558 . 1 1 55 55 PRO HB3 H 1 1.971 0.00 . . . . . . A 55 PRO HB3 . 30565 1 559 . 1 1 55 55 PRO HG2 H 1 2.042 0.00 . . . . . . A 55 PRO HG2 . 30565 1 560 . 1 1 55 55 PRO HG3 H 1 1.996 0.00 . . . . . . A 55 PRO HG3 . 30565 1 561 . 1 1 55 55 PRO HD2 H 1 3.818 0.00 . . . . . . A 55 PRO HD2 . 30565 1 562 . 1 1 55 55 PRO HD3 H 1 3.651 0.00 . . . . . . A 55 PRO HD3 . 30565 1 563 . 1 1 55 55 PRO C C 13 176.392 0.00 . . . . . . A 55 PRO C . 30565 1 564 . 1 1 55 55 PRO CA C 13 63.451 0.06 . . . . . . A 55 PRO CA . 30565 1 565 . 1 1 55 55 PRO CB C 13 32.046 0.01 . . . . . . A 55 PRO CB . 30565 1 566 . 1 1 55 55 PRO CG C 13 27.372 0.00 . . . . . . A 55 PRO CG . 30565 1 567 . 1 1 55 55 PRO CD C 13 50.760 0.00 . . . . . . A 55 PRO CD . 30565 1 568 . 1 1 56 56 THR H H 1 7.817 0.00 . . . . . . A 56 THR H . 30565 1 569 . 1 1 56 56 THR HA H 1 4.113 0.00 . . . . . . A 56 THR HA . 30565 1 570 . 1 1 56 56 THR HB H 1 4.220 0.00 . . . . . . A 56 THR HB . 30565 1 571 . 1 1 56 56 THR HG21 H 1 1.178 0.00 . . . . . . A 56 THR HG21 . 30565 1 572 . 1 1 56 56 THR HG22 H 1 1.178 0.00 . . . . . . A 56 THR HG22 . 30565 1 573 . 1 1 56 56 THR HG23 H 1 1.178 0.00 . . . . . . A 56 THR HG23 . 30565 1 574 . 1 1 56 56 THR C C 13 179.321 0.00 . . . . . . A 56 THR C . 30565 1 575 . 1 1 56 56 THR CA C 13 63.254 0.01 . . . . . . A 56 THR CA . 30565 1 576 . 1 1 56 56 THR CB C 13 70.851 0.00 . . . . . . A 56 THR CB . 30565 1 577 . 1 1 56 56 THR CG2 C 13 22.094 0.00 . . . . . . A 56 THR CG2 . 30565 1 578 . 1 1 56 56 THR N N 15 119.752 0.01 . . . . . . A 56 THR N . 30565 1 stop_ save_