data_17002 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17002 _Entry.Title ; Solution NMR structure of the protein YP_510488.1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-15 _Entry.Accession_date 2010-06-15 _Entry.Last_release_date 2010-09-02 _Entry.Original_release_date 2010-09-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details 'Solution NMR structure of the protein YP_510488.1' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 BISWARANJAN MOHANTY . . . 17002 2 PEDRO SERRANO . . . 17002 3 MICHAEL GERALT . . . 17002 4 RETO HORST . . . 17002 5 IAN WILSON . A. . 17002 6 KURT WUTHRICH . . . 17002 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'PSI, Protein Structure Initiative' 'Joint Center for Structural Genomics' . 17002 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DUF1476 . 17002 'JANNASCHIA SP. strain CCS1' . 17002 JCSG . 17002 'Protein Structure initiative' . 17002 PSI2 . 17002 'Structutral genomics' . 17002 YP_510488.1 . 17002 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17002 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 352 17002 '15N chemical shifts' 90 17002 '1H chemical shifts' 595 17002 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 . . 2010-09-02 2010-06-15 original author . 17002 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KZC 'BMRB Entry Tracking System' 17002 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17002 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID NA _Citation.Full_citation . _Citation.Title 'Solution NMR structure of the protein YP_510488.1' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 BISWARANJAN MOHANTY . . . 17002 1 2 PEDRO SERRANO . . . 17002 1 3 MICHAEL GERALT . . . 17002 1 4 RETO HORST . . . 17002 1 5 IAN WILSON . A. . 17002 1 6 KURT WUTHRICH . . . 17002 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17002 _Assembly.ID 1 _Assembly.Name YP_510488.1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 YP_510488.1 1 $PC07345C A . yes native no no . . . 17002 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PC07345C _Entity.Sf_category entity _Entity.Sf_framecode PC07345C _Entity.Entry_ID 17002 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GMQFKAEARRNKLMGLWVAE VLGKSGDEANAYAAEVVKAD FEEAGHEDVMRKVLGDLDGK RPEAEVRAKYEGLMAVAKAQ LMDEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9367.771 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KZC . "Solution Nmr Structure Of The Protein Yp_510488.1" . . . . . 100.00 85 100.00 100.00 6.99e-51 . . . . 17002 1 2 no GB ABD55463 . "protein of unknown function DUF1476 [Jannaschia sp. CCS1]" . . . . . 98.82 104 100.00 100.00 3.78e-50 . . . . 17002 1 3 no REF WP_011455667 . "aldolase [Jannaschia sp. CCS1]" . . . . . 98.82 104 100.00 100.00 3.78e-50 . . . . 17002 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'unknown function' 17002 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 17002 1 2 . MET . 17002 1 3 . GLN . 17002 1 4 . PHE . 17002 1 5 . LYS . 17002 1 6 . ALA . 17002 1 7 . GLU . 17002 1 8 . ALA . 17002 1 9 . ARG . 17002 1 10 . ARG . 17002 1 11 . ASN . 17002 1 12 . LYS . 17002 1 13 . LEU . 17002 1 14 . MET . 17002 1 15 . GLY . 17002 1 16 . LEU . 17002 1 17 . TRP . 17002 1 18 . VAL . 17002 1 19 . ALA . 17002 1 20 . GLU . 17002 1 21 . VAL . 17002 1 22 . LEU . 17002 1 23 . GLY . 17002 1 24 . LYS . 17002 1 25 . SER . 17002 1 26 . GLY . 17002 1 27 . ASP . 17002 1 28 . GLU . 17002 1 29 . ALA . 17002 1 30 . ASN . 17002 1 31 . ALA . 17002 1 32 . TYR . 17002 1 33 . ALA . 17002 1 34 . ALA . 17002 1 35 . GLU . 17002 1 36 . VAL . 17002 1 37 . VAL . 17002 1 38 . LYS . 17002 1 39 . ALA . 17002 1 40 . ASP . 17002 1 41 . PHE . 17002 1 42 . GLU . 17002 1 43 . GLU . 17002 1 44 . ALA . 17002 1 45 . GLY . 17002 1 46 . HIS . 17002 1 47 . GLU . 17002 1 48 . ASP . 17002 1 49 . VAL . 17002 1 50 . MET . 17002 1 51 . ARG . 17002 1 52 . LYS . 17002 1 53 . VAL . 17002 1 54 . LEU . 17002 1 55 . GLY . 17002 1 56 . ASP . 17002 1 57 . LEU . 17002 1 58 . ASP . 17002 1 59 . GLY . 17002 1 60 . LYS . 17002 1 61 . ARG . 17002 1 62 . PRO . 17002 1 63 . GLU . 17002 1 64 . ALA . 17002 1 65 . GLU . 17002 1 66 . VAL . 17002 1 67 . ARG . 17002 1 68 . ALA . 17002 1 69 . LYS . 17002 1 70 . TYR . 17002 1 71 . GLU . 17002 1 72 . GLY . 17002 1 73 . LEU . 17002 1 74 . MET . 17002 1 75 . ALA . 17002 1 76 . VAL . 17002 1 77 . ALA . 17002 1 78 . LYS . 17002 1 79 . ALA . 17002 1 80 . GLN . 17002 1 81 . LEU . 17002 1 82 . MET . 17002 1 83 . ASP . 17002 1 84 . GLU . 17002 1 85 . LEU . 17002 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 . GLY 1 1 17002 1 . MET 2 2 17002 1 . GLN 3 3 17002 1 . PHE 4 4 17002 1 . LYS 5 5 17002 1 . ALA 6 6 17002 1 . GLU 7 7 17002 1 . ALA 8 8 17002 1 . ARG 9 9 17002 1 . ARG 10 10 17002 1 . ASN 11 11 17002 1 . LYS 12 12 17002 1 . LEU 13 13 17002 1 . MET 14 14 17002 1 . GLY 15 15 17002 1 . LEU 16 16 17002 1 . TRP 17 17 17002 1 . VAL 18 18 17002 1 . ALA 19 19 17002 1 . GLU 20 20 17002 1 . VAL 21 21 17002 1 . LEU 22 22 17002 1 . GLY 23 23 17002 1 . LYS 24 24 17002 1 . SER 25 25 17002 1 . GLY 26 26 17002 1 . ASP 27 27 17002 1 . GLU 28 28 17002 1 . ALA 29 29 17002 1 . ASN 30 30 17002 1 . ALA 31 31 17002 1 . TYR 32 32 17002 1 . ALA 33 33 17002 1 . ALA 34 34 17002 1 . GLU 35 35 17002 1 . VAL 36 36 17002 1 . VAL 37 37 17002 1 . LYS 38 38 17002 1 . ALA 39 39 17002 1 . ASP 40 40 17002 1 . PHE 41 41 17002 1 . GLU 42 42 17002 1 . GLU 43 43 17002 1 . ALA 44 44 17002 1 . GLY 45 45 17002 1 . HIS 46 46 17002 1 . GLU 47 47 17002 1 . ASP 48 48 17002 1 . VAL 49 49 17002 1 . MET 50 50 17002 1 . ARG 51 51 17002 1 . LYS 52 52 17002 1 . VAL 53 53 17002 1 . LEU 54 54 17002 1 . GLY 55 55 17002 1 . ASP 56 56 17002 1 . LEU 57 57 17002 1 . ASP 58 58 17002 1 . GLY 59 59 17002 1 . LYS 60 60 17002 1 . ARG 61 61 17002 1 . PRO 62 62 17002 1 . GLU 63 63 17002 1 . ALA 64 64 17002 1 . GLU 65 65 17002 1 . VAL 66 66 17002 1 . ARG 67 67 17002 1 . ALA 68 68 17002 1 . LYS 69 69 17002 1 . TYR 70 70 17002 1 . GLU 71 71 17002 1 . GLY 72 72 17002 1 . LEU 73 73 17002 1 . MET 74 74 17002 1 . ALA 75 75 17002 1 . VAL 76 76 17002 1 . ALA 77 77 17002 1 . LYS 78 78 17002 1 . ALA 79 79 17002 1 . GLN 80 80 17002 1 . LEU 81 81 17002 1 . MET 82 82 17002 1 . ASP 83 83 17002 1 . GLU 84 84 17002 1 . LEU 85 85 17002 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 17002 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PC07345C . 290400 organism . 'Jannaschia sp. CCS1' 'Jannaschia sp. CCS1' . . Bacteria . Jannaschia . CCS1 . . . . . . . . . . . . . . . YP_510488 . . . . 17002 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 17002 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PC07345C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pSpeedT . . . . . . 17002 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17002 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'PC07345C, NaCl, Na2PO4, NaN3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 PC07345C '[U-98% 13C; U-98% 15N]' . . 1 $PC07345C . . 1.2 . . mM . . . . 17002 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17002 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17002 1 4 'sodium azide' 'natural abundance' . . . . . . 4.5 . . mM . . . . 17002 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17002 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17002 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 17002 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.113 . M 17002 1 pH 6.0 . pH 17002 1 pressure 1 . atm 17002 1 temperature 298 . K 17002 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17002 _Software.ID 1 _Software.Name CYANA _Software.Version CYANA3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17002 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'TORSION ANGLE DYNAMICS' 17002 1 stop_ save_ save_UNIO _Software.Sf_category software _Software.Sf_framecode UNIO _Software.Entry_ID 17002 _Software.ID 2 _Software.Name UNIO _Software.Version UNIO2.0.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Torsten Herrmann' . . 17002 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17002 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17002 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17002 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17002 3 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 17002 _Software.ID 4 _Software.Name OPAL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 17002 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17002 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17002 _Software.ID 5 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17002 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17002 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 17002 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17002 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 17002 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 17002 1 2 spectrometer_2 Bruker Avance . 800 . . . 17002 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 17002 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17002 1 2 '4D APSY - HACANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17002 1 3 '5D APSY - HACACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17002 1 4 '5D APSY - CBCACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17002 1 5 '15N Resolved [1H,1H]-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17002 1 6 '13Cali Resolved [1H,1H]-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17002 1 7 '13Caro Resolved [1H,1H]-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17002 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17002 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 17002 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17002 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17002 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17002 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 17002 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.13 _Assigned_chem_shift_list.Chem_shift_15N_err 0.12 _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' . . . 17002 1 2 '4D APSY - HACANH' . . . 17002 1 3 '5D APSY - HACACONH' . . . 17002 1 4 '5D APSY - CBCACONH' . . . 17002 1 5 '15N Resolved [1H,1H]-NOESY' . . . 17002 1 6 '13Cali Resolved [1H,1H]-NOESY' . . . 17002 1 7 '13Caro Resolved [1H,1H]-NOESY' . . . 17002 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $UNIO . . 17002 1 3 $TOPSPIN . . 17002 1 5 $CARA . . 17002 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 MET HA H 1 4.368 0.02 . 1 . . . . 2 M HA . 17002 1 2 . 1 1 2 2 MET HB2 H 1 1.937 0.02 . 2 . . . . 2 M QB . 17002 1 3 . 1 1 2 2 MET HB3 H 1 1.937 0.02 . 2 . . . . 2 M QB . 17002 1 4 . 1 1 2 2 MET HE1 H 1 2.008 0.02 . 1 . . . . 2 M QE . 17002 1 5 . 1 1 2 2 MET HE2 H 1 2.008 0.02 . 1 . . . . 2 M QE . 17002 1 6 . 1 1 2 2 MET HE3 H 1 2.008 0.02 . 1 . . . . 2 M QE . 17002 1 7 . 1 1 2 2 MET HG2 H 1 2.486 0.02 . 2 . . . . 2 M QG . 17002 1 8 . 1 1 2 2 MET HG3 H 1 2.486 0.02 . 2 . . . . 2 M QG . 17002 1 9 . 1 1 2 2 MET C C 13 176.562 0.13 . 1 . . . . 2 M C . 17002 1 10 . 1 1 2 2 MET CA C 13 56.205 0.13 . 1 . . . . 2 M CA . 17002 1 11 . 1 1 2 2 MET CB C 13 32.733 0.13 . 1 . . . . 2 M CB . 17002 1 12 . 1 1 2 2 MET CE C 13 17.362 0.13 . 1 . . . . 2 M CE . 17002 1 13 . 1 1 2 2 MET CG C 13 32.309 0.13 . 1 . . . . 2 M CG . 17002 1 14 . 1 1 3 3 GLN H H 1 8.637 0.02 . 1 . . . . 3 Q H . 17002 1 15 . 1 1 3 3 GLN HA H 1 4.115 0.02 . 1 . . . . 3 Q HA . 17002 1 16 . 1 1 3 3 GLN HB2 H 1 1.935 0.02 . 2 . . . . 3 Q QB . 17002 1 17 . 1 1 3 3 GLN HB3 H 1 1.935 0.02 . 2 . . . . 3 Q QB . 17002 1 18 . 1 1 3 3 GLN HE21 H 1 6.749 0.02 . 2 . . . . 3 Q HE21 . 17002 1 19 . 1 1 3 3 GLN HE22 H 1 7.594 0.02 . 2 . . . . 3 Q HE22 . 17002 1 20 . 1 1 3 3 GLN HG2 H 1 2.258 0.02 . 2 . . . . 3 Q HG2 . 17002 1 21 . 1 1 3 3 GLN HG3 H 1 2.214 0.02 . 2 . . . . 3 Q HG3 . 17002 1 22 . 1 1 3 3 GLN C C 13 176.589 0.13 . 1 . . . . 3 Q C . 17002 1 23 . 1 1 3 3 GLN CA C 13 57.311 0.13 . 1 . . . . 3 Q CA . 17002 1 24 . 1 1 3 3 GLN CB C 13 28.406 0.13 . 1 . . . . 3 Q CB . 17002 1 25 . 1 1 3 3 GLN CG C 13 33.580 0.13 . 1 . . . . 3 Q CG . 17002 1 26 . 1 1 3 3 GLN N N 15 121.383 0.12 . 1 . . . . 3 Q N . 17002 1 27 . 1 1 3 3 GLN NE2 N 15 112.299 0.12 . 1 . . . . 3 Q NE2 . 17002 1 28 . 1 1 4 4 PHE H H 1 8.118 0.02 . 1 . . . . 4 F H . 17002 1 29 . 1 1 4 4 PHE HA H 1 4.444 0.02 . 1 . . . . 4 F HA . 17002 1 30 . 1 1 4 4 PHE HB2 H 1 3.170 0.02 . 2 . . . . 4 F HB2 . 17002 1 31 . 1 1 4 4 PHE HB3 H 1 3.071 0.02 . 2 . . . . 4 F HB3 . 17002 1 32 . 1 1 4 4 PHE HD1 H 1 7.217 0.02 . 3 . . . . 4 F QD . 17002 1 33 . 1 1 4 4 PHE HD2 H 1 7.217 0.02 . 3 . . . . 4 F QD . 17002 1 34 . 1 1 4 4 PHE HE1 H 1 7.312 0.02 . 3 . . . . 4 F QE . 17002 1 35 . 1 1 4 4 PHE HE2 H 1 7.312 0.02 . 3 . . . . 4 F QE . 17002 1 36 . 1 1 4 4 PHE C C 13 177.581 0.13 . 1 . . . . 4 F C . 17002 1 37 . 1 1 4 4 PHE CA C 13 59.409 0.13 . 1 . . . . 4 F CA . 17002 1 38 . 1 1 4 4 PHE CB C 13 38.853 0.13 . 1 . . . . 4 F CB . 17002 1 39 . 1 1 4 4 PHE CD1 C 13 131.882 0.13 . 3 . . . . 4 F CD1 . 17002 1 40 . 1 1 4 4 PHE CE1 C 13 131.818 0.13 . 3 . . . . 4 F CE1 . 17002 1 41 . 1 1 4 4 PHE N N 15 119.988 0.12 . 1 . . . . 4 F N . 17002 1 42 . 1 1 5 5 LYS H H 1 8.133 0.02 . 1 . . . . 5 K H . 17002 1 43 . 1 1 5 5 LYS HA H 1 4.021 0.02 . 1 . . . . 5 K HA . 17002 1 44 . 1 1 5 5 LYS HB2 H 1 1.759 0.02 . 2 . . . . 5 K QB . 17002 1 45 . 1 1 5 5 LYS HB3 H 1 1.759 0.02 . 2 . . . . 5 K QB . 17002 1 46 . 1 1 5 5 LYS HD2 H 1 1.515 0.02 . 2 . . . . 5 K HD2 . 17002 1 47 . 1 1 5 5 LYS HD3 H 1 1.642 0.02 . 2 . . . . 5 K HD3 . 17002 1 48 . 1 1 5 5 LYS HE2 H 1 2.930 0.02 . 2 . . . . 5 K QE . 17002 1 49 . 1 1 5 5 LYS HE3 H 1 2.930 0.02 . 2 . . . . 5 K QE . 17002 1 50 . 1 1 5 5 LYS HG2 H 1 1.480 0.02 . 2 . . . . 5 K HG2 . 17002 1 51 . 1 1 5 5 LYS HG3 H 1 1.348 0.02 . 2 . . . . 5 K HG3 . 17002 1 52 . 1 1 5 5 LYS C C 13 179.091 0.13 . 1 . . . . 5 K C . 17002 1 53 . 1 1 5 5 LYS CA C 13 59.002 0.13 . 1 . . . . 5 K CA . 17002 1 54 . 1 1 5 5 LYS CB C 13 32.738 0.13 . 1 . . . . 5 K CB . 17002 1 55 . 1 1 5 5 LYS CD C 13 29.692 0.13 . 1 . . . . 5 K CD . 17002 1 56 . 1 1 5 5 LYS CE C 13 42.367 0.13 . 1 . . . . 5 K CE . 17002 1 57 . 1 1 5 5 LYS CG C 13 25.752 0.13 . 1 . . . . 5 K CG . 17002 1 58 . 1 1 5 5 LYS N N 15 120.881 0.12 . 1 . . . . 5 K N . 17002 1 59 . 1 1 6 6 ALA H H 1 8.419 0.02 . 1 . . . . 6 A H . 17002 1 60 . 1 1 6 6 ALA HA H 1 3.812 0.02 . 1 . . . . 6 A HA . 17002 1 61 . 1 1 6 6 ALA HB1 H 1 1.299 0.02 . 1 . . . . 6 A QB . 17002 1 62 . 1 1 6 6 ALA HB2 H 1 1.299 0.02 . 1 . . . . 6 A QB . 17002 1 63 . 1 1 6 6 ALA HB3 H 1 1.299 0.02 . 1 . . . . 6 A QB . 17002 1 64 . 1 1 6 6 ALA C C 13 178.665 0.13 . 1 . . . . 6 A C . 17002 1 65 . 1 1 6 6 ALA CA C 13 55.370 0.13 . 1 . . . . 6 A CA . 17002 1 66 . 1 1 6 6 ALA CB C 13 18.080 0.13 . 1 . . . . 6 A CB . 17002 1 67 . 1 1 6 6 ALA N N 15 123.313 0.12 . 1 . . . . 6 A N . 17002 1 68 . 1 1 7 7 GLU H H 1 8.247 0.02 . 1 . . . . 7 E H . 17002 1 69 . 1 1 7 7 GLU HA H 1 3.753 0.02 . 1 . . . . 7 E HA . 17002 1 70 . 1 1 7 7 GLU HB2 H 1 2.005 0.02 . 2 . . . . 7 E QB . 17002 1 71 . 1 1 7 7 GLU HB3 H 1 2.005 0.02 . 2 . . . . 7 E QB . 17002 1 72 . 1 1 7 7 GLU HG2 H 1 2.320 0.02 . 2 . . . . 7 E QG . 17002 1 73 . 1 1 7 7 GLU HG3 H 1 2.320 0.02 . 2 . . . . 7 E QG . 17002 1 74 . 1 1 7 7 GLU C C 13 178.916 0.13 . 1 . . . . 7 E C . 17002 1 75 . 1 1 7 7 GLU CA C 13 59.749 0.13 . 1 . . . . 7 E CA . 17002 1 76 . 1 1 7 7 GLU CB C 13 29.177 0.13 . 1 . . . . 7 E CB . 17002 1 77 . 1 1 7 7 GLU CG C 13 36.243 0.13 . 1 . . . . 7 E CG . 17002 1 78 . 1 1 7 7 GLU N N 15 117.928 0.12 . 1 . . . . 7 E N . 17002 1 79 . 1 1 8 8 ALA H H 1 7.774 0.02 . 1 . . . . 8 A H . 17002 1 80 . 1 1 8 8 ALA HA H 1 4.289 0.02 . 1 . . . . 8 A HA . 17002 1 81 . 1 1 8 8 ALA HB1 H 1 1.394 0.02 . 1 . . . . 8 A QB . 17002 1 82 . 1 1 8 8 ALA HB2 H 1 1.394 0.02 . 1 . . . . 8 A QB . 17002 1 83 . 1 1 8 8 ALA HB3 H 1 1.394 0.02 . 1 . . . . 8 A QB . 17002 1 84 . 1 1 8 8 ALA C C 13 180.856 0.13 . 1 . . . . 8 A C . 17002 1 85 . 1 1 8 8 ALA CA C 13 55.160 0.13 . 1 . . . . 8 A CA . 17002 1 86 . 1 1 8 8 ALA CB C 13 18.062 0.13 . 1 . . . . 8 A CB . 17002 1 87 . 1 1 8 8 ALA N N 15 121.431 0.12 . 1 . . . . 8 A N . 17002 1 88 . 1 1 9 9 ARG H H 1 7.909 0.02 . 1 . . . . 9 R H . 17002 1 89 . 1 1 9 9 ARG HA H 1 4.197 0.02 . 1 . . . . 9 R HA . 17002 1 90 . 1 1 9 9 ARG HB2 H 1 1.955 0.02 . 2 . . . . 9 R HB2 . 17002 1 91 . 1 1 9 9 ARG HB3 H 1 1.861 0.02 . 2 . . . . 9 R HB3 . 17002 1 92 . 1 1 9 9 ARG HD2 H 1 3.490 0.02 . 2 . . . . 9 R HD2 . 17002 1 93 . 1 1 9 9 ARG HD3 H 1 3.166 0.02 . 2 . . . . 9 R HD3 . 17002 1 94 . 1 1 9 9 ARG HE H 1 7.674 0.02 . 1 . . . . 9 R HE . 17002 1 95 . 1 1 9 9 ARG HG2 H 1 1.252 0.02 . 2 . . . . 9 R QG . 17002 1 96 . 1 1 9 9 ARG HG3 H 1 1.252 0.02 . 2 . . . . 9 R QG . 17002 1 97 . 1 1 9 9 ARG C C 13 177.445 0.13 . 1 . . . . 9 R C . 17002 1 98 . 1 1 9 9 ARG CA C 13 56.831 0.13 . 1 . . . . 9 R CA . 17002 1 99 . 1 1 9 9 ARG CB C 13 27.944 0.13 . 1 . . . . 9 R CB . 17002 1 100 . 1 1 9 9 ARG CD C 13 39.778 0.13 . 1 . . . . 9 R CD . 17002 1 101 . 1 1 9 9 ARG CG C 13 26.770 0.13 . 1 . . . . 9 R CG . 17002 1 102 . 1 1 9 9 ARG N N 15 118.806 0.12 . 1 . . . . 9 R N . 17002 1 103 . 1 1 9 9 ARG NE N 15 79.535 0.12 . 1 . . . . 9 R NE . 17002 1 104 . 1 1 10 10 ARG H H 1 8.702 0.02 . 1 . . . . 10 R H . 17002 1 105 . 1 1 10 10 ARG HA H 1 3.526 0.02 . 1 . . . . 10 R HA . 17002 1 106 . 1 1 10 10 ARG HB2 H 1 1.745 0.02 . 2 . . . . 10 R HB2 . 17002 1 107 . 1 1 10 10 ARG HB3 H 1 1.667 0.02 . 2 . . . . 10 R HB3 . 17002 1 108 . 1 1 10 10 ARG HD2 H 1 2.176 0.02 . 2 . . . . 10 R QD . 17002 1 109 . 1 1 10 10 ARG HD3 H 1 2.176 0.02 . 2 . . . . 10 R QD . 17002 1 110 . 1 1 10 10 ARG HE H 1 6.898 0.02 . 1 . . . . 10 R HE . 17002 1 111 . 1 1 10 10 ARG HG2 H 1 1.173 0.02 . 2 . . . . 10 R HG2 . 17002 1 112 . 1 1 10 10 ARG HG3 H 1 1.084 0.02 . 2 . . . . 10 R HG3 . 17002 1 113 . 1 1 10 10 ARG C C 13 178.034 0.13 . 1 . . . . 10 R C . 17002 1 114 . 1 1 10 10 ARG CA C 13 60.644 0.13 . 1 . . . . 10 R CA . 17002 1 115 . 1 1 10 10 ARG CB C 13 27.846 0.13 . 1 . . . . 10 R CB . 17002 1 116 . 1 1 10 10 ARG CD C 13 42.700 0.13 . 1 . . . . 10 R CD . 17002 1 117 . 1 1 10 10 ARG CG C 13 26.283 0.13 . 1 . . . . 10 R CG . 17002 1 118 . 1 1 10 10 ARG N N 15 121.107 0.12 . 1 . . . . 10 R N . 17002 1 119 . 1 1 10 10 ARG NE N 15 82.262 0.12 . 1 . . . . 10 R NE . 17002 1 120 . 1 1 11 11 ASN H H 1 8.027 0.02 . 1 . . . . 11 N H . 17002 1 121 . 1 1 11 11 ASN HA H 1 4.482 0.02 . 1 . . . . 11 N HA . 17002 1 122 . 1 1 11 11 ASN HB2 H 1 2.957 0.02 . 2 . . . . 11 N HB2 . 17002 1 123 . 1 1 11 11 ASN HB3 H 1 2.330 0.02 . 2 . . . . 11 N HB3 . 17002 1 124 . 1 1 11 11 ASN HD21 H 1 8.160 0.02 . 2 . . . . 11 N HD21 . 17002 1 125 . 1 1 11 11 ASN HD22 H 1 7.617 0.02 . 2 . . . . 11 N HD22 . 17002 1 126 . 1 1 11 11 ASN C C 13 176.748 0.13 . 1 . . . . 11 N C . 17002 1 127 . 1 1 11 11 ASN CA C 13 56.172 0.13 . 1 . . . . 11 N CA . 17002 1 128 . 1 1 11 11 ASN CB C 13 37.792 0.13 . 1 . . . . 11 N CB . 17002 1 129 . 1 1 11 11 ASN N N 15 117.753 0.12 . 1 . . . . 11 N N . 17002 1 130 . 1 1 11 11 ASN ND2 N 15 115.681 0.12 . 1 . . . . 11 N ND2 . 17002 1 131 . 1 1 12 12 LYS H H 1 8.024 0.02 . 1 . . . . 12 K H . 17002 1 132 . 1 1 12 12 LYS HA H 1 3.804 0.02 . 1 . . . . 12 K HA . 17002 1 133 . 1 1 12 12 LYS HB2 H 1 1.990 0.02 . 2 . . . . 12 K HB2 . 17002 1 134 . 1 1 12 12 LYS HB3 H 1 1.852 0.02 . 2 . . . . 12 K HB3 . 17002 1 135 . 1 1 12 12 LYS HD2 H 1 1.565 0.02 . 2 . . . . 12 K QD . 17002 1 136 . 1 1 12 12 LYS HD3 H 1 1.565 0.02 . 2 . . . . 12 K QD . 17002 1 137 . 1 1 12 12 LYS HE2 H 1 2.846 0.02 . 2 . . . . 12 K QE . 17002 1 138 . 1 1 12 12 LYS HE3 H 1 2.846 0.02 . 2 . . . . 12 K QE . 17002 1 139 . 1 1 12 12 LYS HG2 H 1 1.318 0.02 . 2 . . . . 12 K HG2 . 17002 1 140 . 1 1 12 12 LYS HG3 H 1 1.216 0.02 . 2 . . . . 12 K HG3 . 17002 1 141 . 1 1 12 12 LYS C C 13 178.235 0.13 . 1 . . . . 12 K C . 17002 1 142 . 1 1 12 12 LYS CA C 13 60.203 0.13 . 1 . . . . 12 K CA . 17002 1 143 . 1 1 12 12 LYS CB C 13 32.377 0.13 . 1 . . . . 12 K CB . 17002 1 144 . 1 1 12 12 LYS CD C 13 29.540 0.13 . 1 . . . . 12 K CD . 17002 1 145 . 1 1 12 12 LYS CE C 13 42.045 0.13 . 1 . . . . 12 K CE . 17002 1 146 . 1 1 12 12 LYS CG C 13 25.274 0.13 . 1 . . . . 12 K CG . 17002 1 147 . 1 1 12 12 LYS N N 15 123.744 0.12 . 1 . . . . 12 K N . 17002 1 148 . 1 1 13 13 LEU H H 1 8.519 0.02 . 1 . . . . 13 L H . 17002 1 149 . 1 1 13 13 LEU HA H 1 4.003 0.02 . 1 . . . . 13 L HA . 17002 1 150 . 1 1 13 13 LEU HB2 H 1 1.482 0.02 . 2 . . . . 13 L HB2 . 17002 1 151 . 1 1 13 13 LEU HB3 H 1 1.968 0.02 . 2 . . . . 13 L HB3 . 17002 1 152 . 1 1 13 13 LEU HD11 H 1 0.863 0.02 . 2 . . . . 13 L QD1 . 17002 1 153 . 1 1 13 13 LEU HD12 H 1 0.863 0.02 . 2 . . . . 13 L QD1 . 17002 1 154 . 1 1 13 13 LEU HD13 H 1 0.863 0.02 . 2 . . . . 13 L QD1 . 17002 1 155 . 1 1 13 13 LEU HD21 H 1 0.738 0.02 . 2 . . . . 13 L QD2 . 17002 1 156 . 1 1 13 13 LEU HD22 H 1 0.738 0.02 . 2 . . . . 13 L QD2 . 17002 1 157 . 1 1 13 13 LEU HD23 H 1 0.738 0.02 . 2 . . . . 13 L QD2 . 17002 1 158 . 1 1 13 13 LEU HG H 1 1.886 0.02 . 1 . . . . 13 L HG . 17002 1 159 . 1 1 13 13 LEU C C 13 180.656 0.13 . 1 . . . . 13 L C . 17002 1 160 . 1 1 13 13 LEU CA C 13 57.823 0.13 . 1 . . . . 13 L CA . 17002 1 161 . 1 1 13 13 LEU CB C 13 41.763 0.13 . 1 . . . . 13 L CB . 17002 1 162 . 1 1 13 13 LEU CD1 C 13 21.537 0.13 . 2 . . . . 13 L CD1 . 17002 1 163 . 1 1 13 13 LEU CD2 C 13 25.490 0.13 . 2 . . . . 13 L CD2 . 17002 1 164 . 1 1 13 13 LEU CG C 13 26.732 0.13 . 1 . . . . 13 L CG . 17002 1 165 . 1 1 13 13 LEU N N 15 117.266 0.12 . 1 . . . . 13 L N . 17002 1 166 . 1 1 14 14 MET H H 1 8.886 0.02 . 1 . . . . 14 M H . 17002 1 167 . 1 1 14 14 MET HA H 1 4.370 0.02 . 1 . . . . 14 M HA . 17002 1 168 . 1 1 14 14 MET HB2 H 1 2.042 0.02 . 2 . . . . 14 M HB2 . 17002 1 169 . 1 1 14 14 MET HB3 H 1 2.637 0.02 . 2 . . . . 14 M HB3 . 17002 1 170 . 1 1 14 14 MET HE1 H 1 2.176 0.02 . 1 . . . . 14 M QE . 17002 1 171 . 1 1 14 14 MET HE2 H 1 2.176 0.02 . 1 . . . . 14 M QE . 17002 1 172 . 1 1 14 14 MET HE3 H 1 2.176 0.02 . 1 . . . . 14 M QE . 17002 1 173 . 1 1 14 14 MET HG2 H 1 2.644 0.02 . 2 . . . . 14 M HG2 . 17002 1 174 . 1 1 14 14 MET HG3 H 1 2.732 0.02 . 2 . . . . 14 M HG3 . 17002 1 175 . 1 1 14 14 MET C C 13 178.017 0.13 . 1 . . . . 14 M C . 17002 1 176 . 1 1 14 14 MET CA C 13 57.592 0.13 . 1 . . . . 14 M CA . 17002 1 177 . 1 1 14 14 MET CB C 13 31.985 0.13 . 1 . . . . 14 M CB . 17002 1 178 . 1 1 14 14 MET CE C 13 20.800 0.13 . 1 . . . . 14 M CE . 17002 1 179 . 1 1 14 14 MET CG C 13 33.601 0.13 . 1 . . . . 14 M CG . 17002 1 180 . 1 1 14 14 MET N N 15 121.392 0.12 . 1 . . . . 14 M N . 17002 1 181 . 1 1 15 15 GLY H H 1 8.941 0.02 . 1 . . . . 15 G H . 17002 1 182 . 1 1 15 15 GLY HA2 H 1 3.907 0.02 . 2 . . . . 15 G HA2 . 17002 1 183 . 1 1 15 15 GLY HA3 H 1 3.742 0.02 . 2 . . . . 15 G HA3 . 17002 1 184 . 1 1 15 15 GLY C C 13 174.863 0.13 . 1 . . . . 15 G C . 17002 1 185 . 1 1 15 15 GLY CA C 13 48.285 0.13 . 1 . . . . 15 G CA . 17002 1 186 . 1 1 15 15 GLY N N 15 107.398 0.12 . 1 . . . . 15 G N . 17002 1 187 . 1 1 16 16 LEU H H 1 8.573 0.02 . 1 . . . . 16 L H . 17002 1 188 . 1 1 16 16 LEU HA H 1 4.153 0.02 . 1 . . . . 16 L HA . 17002 1 189 . 1 1 16 16 LEU HB2 H 1 1.485 0.02 . 2 . . . . 16 L HB2 . 17002 1 190 . 1 1 16 16 LEU HB3 H 1 1.971 0.02 . 2 . . . . 16 L HB3 . 17002 1 191 . 1 1 16 16 LEU HD11 H 1 0.863 0.02 . 2 . . . . 16 L QD1 . 17002 1 192 . 1 1 16 16 LEU HD12 H 1 0.863 0.02 . 2 . . . . 16 L QD1 . 17002 1 193 . 1 1 16 16 LEU HD13 H 1 0.863 0.02 . 2 . . . . 16 L QD1 . 17002 1 194 . 1 1 16 16 LEU HD21 H 1 0.785 0.02 . 2 . . . . 16 L QD2 . 17002 1 195 . 1 1 16 16 LEU HD22 H 1 0.785 0.02 . 2 . . . . 16 L QD2 . 17002 1 196 . 1 1 16 16 LEU HD23 H 1 0.785 0.02 . 2 . . . . 16 L QD2 . 17002 1 197 . 1 1 16 16 LEU HG H 1 1.785 0.02 . 1 . . . . 16 L HG . 17002 1 198 . 1 1 16 16 LEU C C 13 179.472 0.13 . 1 . . . . 16 L C . 17002 1 199 . 1 1 16 16 LEU CA C 13 58.017 0.13 . 1 . . . . 16 L CA . 17002 1 200 . 1 1 16 16 LEU CB C 13 41.716 0.13 . 1 . . . . 16 L CB . 17002 1 201 . 1 1 16 16 LEU CD1 C 13 26.664 0.13 . 2 . . . . 16 L CD1 . 17002 1 202 . 1 1 16 16 LEU CD2 C 13 22.153 0.13 . 2 . . . . 16 L CD2 . 17002 1 203 . 1 1 16 16 LEU CG C 13 26.753 0.13 . 1 . . . . 16 L CG . 17002 1 204 . 1 1 16 16 LEU N N 15 121.455 0.12 . 1 . . . . 16 L N . 17002 1 205 . 1 1 17 17 TRP H H 1 8.126 0.02 . 1 . . . . 17 W H . 17002 1 206 . 1 1 17 17 TRP HA H 1 4.369 0.02 . 1 . . . . 17 W HA . 17002 1 207 . 1 1 17 17 TRP HB2 H 1 3.682 0.02 . 2 . . . . 17 W HB2 . 17002 1 208 . 1 1 17 17 TRP HB3 H 1 3.302 0.02 . 2 . . . . 17 W HB3 . 17002 1 209 . 1 1 17 17 TRP HD1 H 1 7.370 0.02 . 1 . . . . 17 W HD1 . 17002 1 210 . 1 1 17 17 TRP HE1 H 1 10.150 0.02 . 1 . . . . 17 W HE1 . 17002 1 211 . 1 1 17 17 TRP HE3 H 1 7.727 0.02 . 1 . . . . 17 W HE3 . 17002 1 212 . 1 1 17 17 TRP HH2 H 1 6.647 0.02 . 1 . . . . 17 W HH2 . 17002 1 213 . 1 1 17 17 TRP HZ2 H 1 7.376 0.02 . 1 . . . . 17 W HZ2 . 17002 1 214 . 1 1 17 17 TRP HZ3 H 1 6.703 0.02 . 1 . . . . 17 W HZ3 . 17002 1 215 . 1 1 17 17 TRP C C 13 177.567 0.13 . 1 . . . . 17 W C . 17002 1 216 . 1 1 17 17 TRP CA C 13 62.439 0.13 . 1 . . . . 17 W CA . 17002 1 217 . 1 1 17 17 TRP CB C 13 27.401 0.13 . 1 . . . . 17 W CB . 17002 1 218 . 1 1 17 17 TRP CD1 C 13 127.595 0.13 . 1 . . . . 17 W CD1 . 17002 1 219 . 1 1 17 17 TRP CE3 C 13 121.744 0.13 . 1 . . . . 17 W CE3 . 17002 1 220 . 1 1 17 17 TRP CH2 C 13 122.185 0.13 . 1 . . . . 17 W CH2 . 17002 1 221 . 1 1 17 17 TRP CZ2 C 13 114.634 0.13 . 1 . . . . 17 W CZ2 . 17002 1 222 . 1 1 17 17 TRP CZ3 C 13 119.711 0.13 . 1 . . . . 17 W CZ3 . 17002 1 223 . 1 1 17 17 TRP N N 15 123.634 0.12 . 1 . . . . 17 W N . 17002 1 224 . 1 1 17 17 TRP NE1 N 15 130.361 0.12 . 1 . . . . 17 W NE1 . 17002 1 225 . 1 1 18 18 VAL H H 1 8.952 0.02 . 1 . . . . 18 V H . 17002 1 226 . 1 1 18 18 VAL HA H 1 2.832 0.02 . 1 . . . . 18 V HA . 17002 1 227 . 1 1 18 18 VAL HB H 1 2.346 0.02 . 1 . . . . 18 V HB . 17002 1 228 . 1 1 18 18 VAL HG11 H 1 0.822 0.02 . 2 . . . . 18 V QG1 . 17002 1 229 . 1 1 18 18 VAL HG12 H 1 0.822 0.02 . 2 . . . . 18 V QG1 . 17002 1 230 . 1 1 18 18 VAL HG13 H 1 0.822 0.02 . 2 . . . . 18 V QG1 . 17002 1 231 . 1 1 18 18 VAL HG21 H 1 1.380 0.02 . 2 . . . . 18 V QG2 . 17002 1 232 . 1 1 18 18 VAL HG22 H 1 1.380 0.02 . 2 . . . . 18 V QG2 . 17002 1 233 . 1 1 18 18 VAL HG23 H 1 1.380 0.02 . 2 . . . . 18 V QG2 . 17002 1 234 . 1 1 18 18 VAL C C 13 177.431 0.13 . 1 . . . . 18 V C . 17002 1 235 . 1 1 18 18 VAL CA C 13 66.728 0.13 . 1 . . . . 18 V CA . 17002 1 236 . 1 1 18 18 VAL CB C 13 32.026 0.13 . 1 . . . . 18 V CB . 17002 1 237 . 1 1 18 18 VAL CG1 C 13 21.399 0.13 . 2 . . . . 18 V CG1 . 17002 1 238 . 1 1 18 18 VAL CG2 C 13 24.605 0.13 . 2 . . . . 18 V CG2 . 17002 1 239 . 1 1 18 18 VAL N N 15 118.972 0.12 . 1 . . . . 18 V N . 17002 1 240 . 1 1 19 19 ALA H H 1 8.547 0.02 . 1 . . . . 19 A H . 17002 1 241 . 1 1 19 19 ALA HA H 1 3.268 0.02 . 1 . . . . 19 A HA . 17002 1 242 . 1 1 19 19 ALA HB1 H 1 1.511 0.02 . 1 . . . . 19 A QB . 17002 1 243 . 1 1 19 19 ALA HB2 H 1 1.511 0.02 . 1 . . . . 19 A QB . 17002 1 244 . 1 1 19 19 ALA HB3 H 1 1.511 0.02 . 1 . . . . 19 A QB . 17002 1 245 . 1 1 19 19 ALA C C 13 178.307 0.13 . 1 . . . . 19 A C . 17002 1 246 . 1 1 19 19 ALA CA C 13 55.522 0.13 . 1 . . . . 19 A CA . 17002 1 247 . 1 1 19 19 ALA CB C 13 18.519 0.13 . 1 . . . . 19 A CB . 17002 1 248 . 1 1 19 19 ALA N N 15 118.935 0.12 . 1 . . . . 19 A N . 17002 1 249 . 1 1 20 20 GLU H H 1 7.481 0.02 . 1 . . . . 20 E H . 17002 1 250 . 1 1 20 20 GLU HA H 1 3.968 0.02 . 1 . . . . 20 E HA . 17002 1 251 . 1 1 20 20 GLU HB2 H 1 2.082 0.02 . 2 . . . . 20 E HB2 . 17002 1 252 . 1 1 20 20 GLU HB3 H 1 2.157 0.02 . 2 . . . . 20 E HB3 . 17002 1 253 . 1 1 20 20 GLU HG2 H 1 2.044 0.02 . 2 . . . . 20 E HG2 . 17002 1 254 . 1 1 20 20 GLU HG3 H 1 2.258 0.02 . 2 . . . . 20 E HG3 . 17002 1 255 . 1 1 20 20 GLU C C 13 180.841 0.13 . 1 . . . . 20 E C . 17002 1 256 . 1 1 20 20 GLU CA C 13 59.483 0.13 . 1 . . . . 20 E CA . 17002 1 257 . 1 1 20 20 GLU CB C 13 29.171 0.13 . 1 . . . . 20 E CB . 17002 1 258 . 1 1 20 20 GLU CG C 13 36.243 0.13 . 1 . . . . 20 E CG . 17002 1 259 . 1 1 20 20 GLU N N 15 118.121 0.12 . 1 . . . . 20 E N . 17002 1 260 . 1 1 21 21 VAL H H 1 7.777 0.02 . 1 . . . . 21 V H . 17002 1 261 . 1 1 21 21 VAL HA H 1 3.238 0.02 . 1 . . . . 21 V HA . 17002 1 262 . 1 1 21 21 VAL HB H 1 1.707 0.02 . 1 . . . . 21 V HB . 17002 1 263 . 1 1 21 21 VAL HG11 H 1 -0.099 0.02 . 2 . . . . 21 V QG1 . 17002 1 264 . 1 1 21 21 VAL HG12 H 1 -0.099 0.02 . 2 . . . . 21 V QG1 . 17002 1 265 . 1 1 21 21 VAL HG13 H 1 -0.099 0.02 . 2 . . . . 21 V QG1 . 17002 1 266 . 1 1 21 21 VAL HG21 H 1 0.439 0.02 . 2 . . . . 21 V QG2 . 17002 1 267 . 1 1 21 21 VAL HG22 H 1 0.439 0.02 . 2 . . . . 21 V QG2 . 17002 1 268 . 1 1 21 21 VAL HG23 H 1 0.439 0.02 . 2 . . . . 21 V QG2 . 17002 1 269 . 1 1 21 21 VAL C C 13 178.225 0.13 . 1 . . . . 21 V C . 17002 1 270 . 1 1 21 21 VAL CA C 13 66.207 0.13 . 1 . . . . 21 V CA . 17002 1 271 . 1 1 21 21 VAL CB C 13 30.843 0.13 . 1 . . . . 21 V CB . 17002 1 272 . 1 1 21 21 VAL CG1 C 13 20.993 0.13 . 2 . . . . 21 V CG1 . 17002 1 273 . 1 1 21 21 VAL CG2 C 13 22.306 0.13 . 2 . . . . 21 V CG2 . 17002 1 274 . 1 1 21 21 VAL N N 15 123.559 0.12 . 1 . . . . 21 V N . 17002 1 275 . 1 1 22 22 LEU H H 1 7.856 0.02 . 1 . . . . 22 L H . 17002 1 276 . 1 1 22 22 LEU HA H 1 3.912 0.02 . 1 . . . . 22 L HA . 17002 1 277 . 1 1 22 22 LEU HB2 H 1 1.342 0.02 . 2 . . . . 22 L HB2 . 17002 1 278 . 1 1 22 22 LEU HB3 H 1 1.446 0.02 . 2 . . . . 22 L HB3 . 17002 1 279 . 1 1 22 22 LEU HD11 H 1 0.606 0.02 . 2 . . . . 22 L QD1 . 17002 1 280 . 1 1 22 22 LEU HD12 H 1 0.606 0.02 . 2 . . . . 22 L QD1 . 17002 1 281 . 1 1 22 22 LEU HD13 H 1 0.606 0.02 . 2 . . . . 22 L QD1 . 17002 1 282 . 1 1 22 22 LEU HD21 H 1 0.139 0.02 . 2 . . . . 22 L QD2 . 17002 1 283 . 1 1 22 22 LEU HD22 H 1 0.139 0.02 . 2 . . . . 22 L QD2 . 17002 1 284 . 1 1 22 22 LEU HD23 H 1 0.139 0.02 . 2 . . . . 22 L QD2 . 17002 1 285 . 1 1 22 22 LEU HG H 1 1.477 0.02 . 1 . . . . 22 L HG . 17002 1 286 . 1 1 22 22 LEU C C 13 176.877 0.13 . 1 . . . . 22 L C . 17002 1 287 . 1 1 22 22 LEU CA C 13 54.983 0.13 . 1 . . . . 22 L CA . 17002 1 288 . 1 1 22 22 LEU CB C 13 42.199 0.13 . 1 . . . . 22 L CB . 17002 1 289 . 1 1 22 22 LEU CD1 C 13 22.408 0.13 . 2 . . . . 22 L CD1 . 17002 1 290 . 1 1 22 22 LEU CD2 C 13 25.448 0.13 . 2 . . . . 22 L CD2 . 17002 1 291 . 1 1 22 22 LEU CG C 13 25.681 0.13 . 1 . . . . 22 L CG . 17002 1 292 . 1 1 22 22 LEU N N 15 116.496 0.12 . 1 . . . . 22 L N . 17002 1 293 . 1 1 23 23 GLY H H 1 7.749 0.02 . 1 . . . . 23 G H . 17002 1 294 . 1 1 23 23 GLY HA2 H 1 3.966 0.02 . 2 . . . . 23 G HA2 . 17002 1 295 . 1 1 23 23 GLY HA3 H 1 3.679 0.02 . 2 . . . . 23 G HA3 . 17002 1 296 . 1 1 23 23 GLY C C 13 174.900 0.13 . 1 . . . . 23 G C . 17002 1 297 . 1 1 23 23 GLY CA C 13 45.923 0.13 . 1 . . . . 23 G CA . 17002 1 298 . 1 1 23 23 GLY N N 15 108.618 0.12 . 1 . . . . 23 G N . 17002 1 299 . 1 1 24 24 LYS H H 1 8.183 0.02 . 1 . . . . 24 K H . 17002 1 300 . 1 1 24 24 LYS HA H 1 4.403 0.02 . 1 . . . . 24 K HA . 17002 1 301 . 1 1 24 24 LYS HB2 H 1 1.396 0.02 . 2 . . . . 24 K HB2 . 17002 1 302 . 1 1 24 24 LYS HB3 H 1 1.250 0.02 . 2 . . . . 24 K HB3 . 17002 1 303 . 1 1 24 24 LYS HD2 H 1 1.025 0.02 . 2 . . . . 24 K HD2 . 17002 1 304 . 1 1 24 24 LYS HD3 H 1 1.368 0.02 . 2 . . . . 24 K HD3 . 17002 1 305 . 1 1 24 24 LYS HE2 H 1 2.700 0.02 . 2 . . . . 24 K QE . 17002 1 306 . 1 1 24 24 LYS HE3 H 1 2.700 0.02 . 2 . . . . 24 K QE . 17002 1 307 . 1 1 24 24 LYS HG2 H 1 1.331 0.02 . 2 . . . . 24 K HG2 . 17002 1 308 . 1 1 24 24 LYS HG3 H 1 1.026 0.02 . 2 . . . . 24 K HG3 . 17002 1 309 . 1 1 24 24 LYS C C 13 175.468 0.13 . 1 . . . . 24 K C . 17002 1 310 . 1 1 24 24 LYS CA C 13 55.282 0.13 . 1 . . . . 24 K CA . 17002 1 311 . 1 1 24 24 LYS CB C 13 34.724 0.13 . 1 . . . . 24 K CB . 17002 1 312 . 1 1 24 24 LYS CD C 13 29.725 0.13 . 1 . . . . 24 K CD . 17002 1 313 . 1 1 24 24 LYS CE C 13 42.286 0.13 . 1 . . . . 24 K CE . 17002 1 314 . 1 1 24 24 LYS CG C 13 25.645 0.13 . 1 . . . . 24 K CG . 17002 1 315 . 1 1 24 24 LYS N N 15 119.904 0.12 . 1 . . . . 24 K N . 17002 1 316 . 1 1 25 25 SER H H 1 8.678 0.02 . 1 . . . . 25 S H . 17002 1 317 . 1 1 25 25 SER HA H 1 4.558 0.02 . 1 . . . . 25 S HA . 17002 1 318 . 1 1 25 25 SER HB2 H 1 3.796 0.02 . 2 . . . . 25 S HB2 . 17002 1 319 . 1 1 25 25 SER HB3 H 1 3.727 0.02 . 2 . . . . 25 S HB3 . 17002 1 320 . 1 1 25 25 SER C C 13 174.684 0.13 . 1 . . . . 25 S C . 17002 1 321 . 1 1 25 25 SER CA C 13 57.067 0.13 . 1 . . . . 25 S CA . 17002 1 322 . 1 1 25 25 SER CB C 13 65.800 0.13 . 1 . . . . 25 S CB . 17002 1 323 . 1 1 25 25 SER N N 15 115.768 0.12 . 1 . . . . 25 S N . 17002 1 324 . 1 1 26 26 GLY H H 1 8.760 0.02 . 1 . . . . 26 G H . 17002 1 325 . 1 1 26 26 GLY HA2 H 1 3.915 0.02 . 2 . . . . 26 G HA2 . 17002 1 326 . 1 1 26 26 GLY HA3 H 1 3.752 0.02 . 2 . . . . 26 G HA3 . 17002 1 327 . 1 1 26 26 GLY C C 13 176.120 0.13 . 1 . . . . 26 G C . 17002 1 328 . 1 1 26 26 GLY CA C 13 47.042 0.13 . 1 . . . . 26 G CA . 17002 1 329 . 1 1 26 26 GLY N N 15 109.110 0.12 . 1 . . . . 26 G N . 17002 1 330 . 1 1 27 27 ASP H H 1 9.014 0.02 . 1 . . . . 27 D H . 17002 1 331 . 1 1 27 27 ASP HA H 1 4.385 0.02 . 1 . . . . 27 D HA . 17002 1 332 . 1 1 27 27 ASP HB2 H 1 2.678 0.02 . 2 . . . . 27 D HB2 . 17002 1 333 . 1 1 27 27 ASP HB3 H 1 2.593 0.02 . 2 . . . . 27 D HB3 . 17002 1 334 . 1 1 27 27 ASP C C 13 178.849 0.13 . 1 . . . . 27 D C . 17002 1 335 . 1 1 27 27 ASP CA C 13 57.508 0.13 . 1 . . . . 27 D CA . 17002 1 336 . 1 1 27 27 ASP CB C 13 40.308 0.13 . 1 . . . . 27 D CB . 17002 1 337 . 1 1 27 27 ASP N N 15 126.193 0.12 . 1 . . . . 27 D N . 17002 1 338 . 1 1 28 28 GLU H H 1 8.325 0.02 . 1 . . . . 28 E H . 17002 1 339 . 1 1 28 28 GLU HA H 1 4.092 0.02 . 1 . . . . 28 E HA . 17002 1 340 . 1 1 28 28 GLU HB2 H 1 2.247 0.02 . 2 . . . . 28 E HB2 . 17002 1 341 . 1 1 28 28 GLU HB3 H 1 2.002 0.02 . 2 . . . . 28 E HB3 . 17002 1 342 . 1 1 28 28 GLU HG2 H 1 2.212 0.02 . 2 . . . . 28 E HG2 . 17002 1 343 . 1 1 28 28 GLU HG3 H 1 2.395 0.02 . 2 . . . . 28 E HG3 . 17002 1 344 . 1 1 28 28 GLU C C 13 179.783 0.13 . 1 . . . . 28 E C . 17002 1 345 . 1 1 28 28 GLU CA C 13 59.425 0.13 . 1 . . . . 28 E CA . 17002 1 346 . 1 1 28 28 GLU CB C 13 29.733 0.13 . 1 . . . . 28 E CB . 17002 1 347 . 1 1 28 28 GLU CG C 13 37.017 0.13 . 1 . . . . 28 E CG . 17002 1 348 . 1 1 28 28 GLU N N 15 120.199 0.12 . 1 . . . . 28 E N . 17002 1 349 . 1 1 29 29 ALA H H 1 7.283 0.02 . 1 . . . . 29 A H . 17002 1 350 . 1 1 29 29 ALA HA H 1 3.781 0.02 . 1 . . . . 29 A HA . 17002 1 351 . 1 1 29 29 ALA HB1 H 1 1.187 0.02 . 1 . . . . 29 A QB . 17002 1 352 . 1 1 29 29 ALA HB2 H 1 1.187 0.02 . 1 . . . . 29 A QB . 17002 1 353 . 1 1 29 29 ALA HB3 H 1 1.187 0.02 . 1 . . . . 29 A QB . 17002 1 354 . 1 1 29 29 ALA C C 13 178.316 0.13 . 1 . . . . 29 A C . 17002 1 355 . 1 1 29 29 ALA CA C 13 54.855 0.13 . 1 . . . . 29 A CA . 17002 1 356 . 1 1 29 29 ALA CB C 13 17.619 0.13 . 1 . . . . 29 A CB . 17002 1 357 . 1 1 29 29 ALA N N 15 122.986 0.12 . 1 . . . . 29 A N . 17002 1 358 . 1 1 30 30 ASN H H 1 7.670 0.02 . 1 . . . . 30 N H . 17002 1 359 . 1 1 30 30 ASN HA H 1 4.296 0.02 . 1 . . . . 30 N HA . 17002 1 360 . 1 1 30 30 ASN HB2 H 1 2.758 0.02 . 2 . . . . 30 N QB . 17002 1 361 . 1 1 30 30 ASN HB3 H 1 2.758 0.02 . 2 . . . . 30 N QB . 17002 1 362 . 1 1 30 30 ASN HD21 H 1 7.733 0.02 . 2 . . . . 30 N HD21 . 17002 1 363 . 1 1 30 30 ASN HD22 H 1 6.835 0.02 . 2 . . . . 30 N HD22 . 17002 1 364 . 1 1 30 30 ASN C C 13 178.263 0.13 . 1 . . . . 30 N C . 17002 1 365 . 1 1 30 30 ASN CA C 13 56.263 0.13 . 1 . . . . 30 N CA . 17002 1 366 . 1 1 30 30 ASN CB C 13 38.139 0.13 . 1 . . . . 30 N CB . 17002 1 367 . 1 1 30 30 ASN N N 15 116.456 0.12 . 1 . . . . 30 N N . 17002 1 368 . 1 1 30 30 ASN ND2 N 15 113.182 0.12 . 1 . . . . 30 N ND2 . 17002 1 369 . 1 1 31 31 ALA H H 1 8.238 0.02 . 1 . . . . 31 A H . 17002 1 370 . 1 1 31 31 ALA HA H 1 4.099 0.02 . 1 . . . . 31 A HA . 17002 1 371 . 1 1 31 31 ALA HB1 H 1 1.445 0.02 . 1 . . . . 31 A QB . 17002 1 372 . 1 1 31 31 ALA HB2 H 1 1.445 0.02 . 1 . . . . 31 A QB . 17002 1 373 . 1 1 31 31 ALA HB3 H 1 1.445 0.02 . 1 . . . . 31 A QB . 17002 1 374 . 1 1 31 31 ALA C C 13 180.145 0.13 . 1 . . . . 31 A C . 17002 1 375 . 1 1 31 31 ALA CA C 13 54.918 0.13 . 1 . . . . 31 A CA . 17002 1 376 . 1 1 31 31 ALA CB C 13 17.989 0.13 . 1 . . . . 31 A CB . 17002 1 377 . 1 1 31 31 ALA N N 15 123.423 0.12 . 1 . . . . 31 A N . 17002 1 378 . 1 1 32 32 TYR H H 1 7.828 0.02 . 1 . . . . 32 Y H . 17002 1 379 . 1 1 32 32 TYR HA H 1 3.937 0.02 . 1 . . . . 32 Y HA . 17002 1 380 . 1 1 32 32 TYR HB2 H 1 3.032 0.02 . 2 . . . . 32 Y HB2 . 17002 1 381 . 1 1 32 32 TYR HB3 H 1 2.851 0.02 . 2 . . . . 32 Y HB3 . 17002 1 382 . 1 1 32 32 TYR HD1 H 1 6.952 0.02 . 3 . . . . 32 Y QD . 17002 1 383 . 1 1 32 32 TYR HD2 H 1 6.952 0.02 . 3 . . . . 32 Y QD . 17002 1 384 . 1 1 32 32 TYR HE1 H 1 6.515 0.02 . 3 . . . . 32 Y QE . 17002 1 385 . 1 1 32 32 TYR HE2 H 1 6.515 0.02 . 3 . . . . 32 Y QE . 17002 1 386 . 1 1 32 32 TYR C C 13 177.622 0.13 . 1 . . . . 32 Y C . 17002 1 387 . 1 1 32 32 TYR CA C 13 62.454 0.13 . 1 . . . . 32 Y CA . 17002 1 388 . 1 1 32 32 TYR CB C 13 38.443 0.13 . 1 . . . . 32 Y CB . 17002 1 389 . 1 1 32 32 TYR CD1 C 13 132.373 0.13 . 3 . . . . 32 Y CD1 . 17002 1 390 . 1 1 32 32 TYR CE1 C 13 118.037 0.13 . 3 . . . . 32 Y CE1 . 17002 1 391 . 1 1 32 32 TYR N N 15 120.429 0.12 . 1 . . . . 32 Y N . 17002 1 392 . 1 1 33 33 ALA H H 1 8.398 0.02 . 1 . . . . 33 A H . 17002 1 393 . 1 1 33 33 ALA HA H 1 3.718 0.02 . 1 . . . . 33 A HA . 17002 1 394 . 1 1 33 33 ALA HB1 H 1 1.544 0.02 . 1 . . . . 33 A QB . 17002 1 395 . 1 1 33 33 ALA HB2 H 1 1.544 0.02 . 1 . . . . 33 A QB . 17002 1 396 . 1 1 33 33 ALA HB3 H 1 1.544 0.02 . 1 . . . . 33 A QB . 17002 1 397 . 1 1 33 33 ALA C C 13 179.061 0.13 . 1 . . . . 33 A C . 17002 1 398 . 1 1 33 33 ALA CA C 13 56.056 0.13 . 1 . . . . 33 A CA . 17002 1 399 . 1 1 33 33 ALA CB C 13 18.004 0.13 . 1 . . . . 33 A CB . 17002 1 400 . 1 1 33 33 ALA N N 15 120.573 0.12 . 1 . . . . 33 A N . 17002 1 401 . 1 1 34 34 ALA H H 1 7.611 0.02 . 1 . . . . 34 A H . 17002 1 402 . 1 1 34 34 ALA HA H 1 3.984 0.02 . 1 . . . . 34 A HA . 17002 1 403 . 1 1 34 34 ALA HB1 H 1 1.428 0.02 . 1 . . . . 34 A QB . 17002 1 404 . 1 1 34 34 ALA HB2 H 1 1.428 0.02 . 1 . . . . 34 A QB . 17002 1 405 . 1 1 34 34 ALA HB3 H 1 1.428 0.02 . 1 . . . . 34 A QB . 17002 1 406 . 1 1 34 34 ALA C C 13 180.362 0.13 . 1 . . . . 34 A C . 17002 1 407 . 1 1 34 34 ALA CA C 13 54.860 0.13 . 1 . . . . 34 A CA . 17002 1 408 . 1 1 34 34 ALA CB C 13 17.963 0.13 . 1 . . . . 34 A CB . 17002 1 409 . 1 1 34 34 ALA N N 15 117.895 0.12 . 1 . . . . 34 A N . 17002 1 410 . 1 1 35 35 GLU H H 1 7.508 0.02 . 1 . . . . 35 E H . 17002 1 411 . 1 1 35 35 GLU HA H 1 3.854 0.02 . 1 . . . . 35 E HA . 17002 1 412 . 1 1 35 35 GLU HB2 H 1 1.789 0.02 . 2 . . . . 35 E HB2 . 17002 1 413 . 1 1 35 35 GLU HB3 H 1 2.000 0.02 . 2 . . . . 35 E HB3 . 17002 1 414 . 1 1 35 35 GLU HG2 H 1 2.106 0.02 . 2 . . . . 35 E HG2 . 17002 1 415 . 1 1 35 35 GLU HG3 H 1 2.354 0.02 . 2 . . . . 35 E HG3 . 17002 1 416 . 1 1 35 35 GLU C C 13 179.276 0.13 . 1 . . . . 35 E C . 17002 1 417 . 1 1 35 35 GLU CA C 13 58.738 0.13 . 1 . . . . 35 E CA . 17002 1 418 . 1 1 35 35 GLU CB C 13 29.633 0.13 . 1 . . . . 35 E CB . 17002 1 419 . 1 1 35 35 GLU CG C 13 36.207 0.13 . 1 . . . . 35 E CG . 17002 1 420 . 1 1 35 35 GLU N N 15 118.504 0.12 . 1 . . . . 35 E N . 17002 1 421 . 1 1 36 36 VAL H H 1 7.455 0.02 . 1 . . . . 36 V H . 17002 1 422 . 1 1 36 36 VAL HA H 1 3.170 0.02 . 1 . . . . 36 V HA . 17002 1 423 . 1 1 36 36 VAL HB H 1 2.088 0.02 . 1 . . . . 36 V HB . 17002 1 424 . 1 1 36 36 VAL HG11 H 1 0.728 0.02 . 2 . . . . 36 V QG1 . 17002 1 425 . 1 1 36 36 VAL HG12 H 1 0.728 0.02 . 2 . . . . 36 V QG1 . 17002 1 426 . 1 1 36 36 VAL HG13 H 1 0.728 0.02 . 2 . . . . 36 V QG1 . 17002 1 427 . 1 1 36 36 VAL HG21 H 1 0.570 0.02 . 2 . . . . 36 V QG2 . 17002 1 428 . 1 1 36 36 VAL HG22 H 1 0.570 0.02 . 2 . . . . 36 V QG2 . 17002 1 429 . 1 1 36 36 VAL HG23 H 1 0.570 0.02 . 2 . . . . 36 V QG2 . 17002 1 430 . 1 1 36 36 VAL C C 13 176.792 0.13 . 1 . . . . 36 V C . 17002 1 431 . 1 1 36 36 VAL CA C 13 67.131 0.13 . 1 . . . . 36 V CA . 17002 1 432 . 1 1 36 36 VAL CB C 13 30.830 0.13 . 1 . . . . 36 V CB . 17002 1 433 . 1 1 36 36 VAL CG1 C 13 22.959 0.13 . 2 . . . . 36 V CG1 . 17002 1 434 . 1 1 36 36 VAL CG2 C 13 24.934 0.13 . 2 . . . . 36 V CG2 . 17002 1 435 . 1 1 36 36 VAL N N 15 121.386 0.12 . 1 . . . . 36 V N . 17002 1 436 . 1 1 37 37 VAL H H 1 7.552 0.02 . 1 . . . . 37 V H . 17002 1 437 . 1 1 37 37 VAL HA H 1 3.438 0.02 . 1 . . . . 37 V HA . 17002 1 438 . 1 1 37 37 VAL HB H 1 2.099 0.02 . 1 . . . . 37 V HB . 17002 1 439 . 1 1 37 37 VAL HG11 H 1 0.960 0.02 . 2 . . . . 37 V QG1 . 17002 1 440 . 1 1 37 37 VAL HG12 H 1 0.960 0.02 . 2 . . . . 37 V QG1 . 17002 1 441 . 1 1 37 37 VAL HG13 H 1 0.960 0.02 . 2 . . . . 37 V QG1 . 17002 1 442 . 1 1 37 37 VAL HG21 H 1 1.010 0.02 . 2 . . . . 37 V QG2 . 17002 1 443 . 1 1 37 37 VAL HG22 H 1 1.010 0.02 . 2 . . . . 37 V QG2 . 17002 1 444 . 1 1 37 37 VAL HG23 H 1 1.010 0.02 . 2 . . . . 37 V QG2 . 17002 1 445 . 1 1 37 37 VAL C C 13 178.823 0.13 . 1 . . . . 37 V C . 17002 1 446 . 1 1 37 37 VAL CA C 13 66.279 0.13 . 1 . . . . 37 V CA . 17002 1 447 . 1 1 37 37 VAL CB C 13 32.619 0.13 . 1 . . . . 37 V CB . 17002 1 448 . 1 1 37 37 VAL CG1 C 13 21.180 0.13 . 2 . . . . 37 V CG1 . 17002 1 449 . 1 1 37 37 VAL CG2 C 13 22.549 0.13 . 2 . . . . 37 V CG2 . 17002 1 450 . 1 1 37 37 VAL N N 15 117.390 0.12 . 1 . . . . 37 V N . 17002 1 451 . 1 1 38 38 LYS H H 1 7.381 0.02 . 1 . . . . 38 K H . 17002 1 452 . 1 1 38 38 LYS HA H 1 3.886 0.02 . 1 . . . . 38 K HA . 17002 1 453 . 1 1 38 38 LYS HB2 H 1 1.707 0.02 . 2 . . . . 38 K HB2 . 17002 1 454 . 1 1 38 38 LYS HB3 H 1 1.785 0.02 . 2 . . . . 38 K HB3 . 17002 1 455 . 1 1 38 38 LYS HD2 H 1 1.566 0.02 . 2 . . . . 38 K QD . 17002 1 456 . 1 1 38 38 LYS HD3 H 1 1.566 0.02 . 2 . . . . 38 K QD . 17002 1 457 . 1 1 38 38 LYS HE2 H 1 2.849 0.02 . 2 . . . . 38 K QE . 17002 1 458 . 1 1 38 38 LYS HE3 H 1 2.849 0.02 . 2 . . . . 38 K QE . 17002 1 459 . 1 1 38 38 LYS HG2 H 1 1.405 0.02 . 2 . . . . 38 K HG2 . 17002 1 460 . 1 1 38 38 LYS HG3 H 1 1.481 0.02 . 2 . . . . 38 K HG3 . 17002 1 461 . 1 1 38 38 LYS C C 13 176.868 0.13 . 1 . . . . 38 K C . 17002 1 462 . 1 1 38 38 LYS CA C 13 57.815 0.13 . 1 . . . . 38 K CA . 17002 1 463 . 1 1 38 38 LYS CB C 13 32.830 0.13 . 1 . . . . 38 K CB . 17002 1 464 . 1 1 38 38 LYS CD C 13 29.477 0.13 . 1 . . . . 38 K CD . 17002 1 465 . 1 1 38 38 LYS CE C 13 42.119 0.13 . 1 . . . . 38 K CE . 17002 1 466 . 1 1 38 38 LYS CG C 13 25.487 0.13 . 1 . . . . 38 K CG . 17002 1 467 . 1 1 38 38 LYS N N 15 116.758 0.12 . 1 . . . . 38 K N . 17002 1 468 . 1 1 39 39 ALA H H 1 7.452 0.02 . 1 . . . . 39 A H . 17002 1 469 . 1 1 39 39 ALA HA H 1 4.101 0.02 . 1 . . . . 39 A HA . 17002 1 470 . 1 1 39 39 ALA HB1 H 1 1.340 0.02 . 1 . . . . 39 A QB . 17002 1 471 . 1 1 39 39 ALA HB2 H 1 1.340 0.02 . 1 . . . . 39 A QB . 17002 1 472 . 1 1 39 39 ALA HB3 H 1 1.340 0.02 . 1 . . . . 39 A QB . 17002 1 473 . 1 1 39 39 ALA C C 13 176.489 0.13 . 1 . . . . 39 A C . 17002 1 474 . 1 1 39 39 ALA CA C 13 52.969 0.13 . 1 . . . . 39 A CA . 17002 1 475 . 1 1 39 39 ALA CB C 13 18.260 0.13 . 1 . . . . 39 A CB . 17002 1 476 . 1 1 39 39 ALA N N 15 121.378 0.12 . 1 . . . . 39 A N . 17002 1 477 . 1 1 40 40 ASP H H 1 6.807 0.02 . 1 . . . . 40 D H . 17002 1 478 . 1 1 40 40 ASP HA H 1 4.577 0.02 . 1 . . . . 40 D HA . 17002 1 479 . 1 1 40 40 ASP HB2 H 1 2.645 0.02 . 2 . . . . 40 D HB2 . 17002 1 480 . 1 1 40 40 ASP HB3 H 1 2.292 0.02 . 2 . . . . 40 D HB3 . 17002 1 481 . 1 1 40 40 ASP CA C 13 53.838 0.13 . 1 . . . . 40 D CA . 17002 1 482 . 1 1 40 40 ASP CB C 13 41.956 0.13 . 1 . . . . 40 D CB . 17002 1 483 . 1 1 40 40 ASP N N 15 114.434 0.12 . 1 . . . . 40 D N . 17002 1 484 . 1 1 41 41 PHE HA H 1 4.574 0.02 . 1 . . . . 41 F HA . 17002 1 485 . 1 1 41 41 PHE HB2 H 1 3.292 0.02 . 2 . . . . 41 F HB2 . 17002 1 486 . 1 1 41 41 PHE HB3 H 1 2.967 0.02 . 2 . . . . 41 F HB3 . 17002 1 487 . 1 1 41 41 PHE HD1 H 1 7.223 0.02 . 3 . . . . 41 F QD . 17002 1 488 . 1 1 41 41 PHE HD2 H 1 7.223 0.02 . 3 . . . . 41 F QD . 17002 1 489 . 1 1 41 41 PHE HE1 H 1 7.273 0.02 . 3 . . . . 41 F QE . 17002 1 490 . 1 1 41 41 PHE HE2 H 1 7.273 0.02 . 3 . . . . 41 F QE . 17002 1 491 . 1 1 41 41 PHE HZ H 1 7.189 0.02 . 1 . . . . 41 F HZ . 17002 1 492 . 1 1 41 41 PHE C C 13 176.030 0.13 . 1 . . . . 41 F C . 17002 1 493 . 1 1 41 41 PHE CA C 13 57.440 0.13 . 1 . . . . 41 F CA . 17002 1 494 . 1 1 41 41 PHE CB C 13 38.912 0.13 . 1 . . . . 41 F CB . 17002 1 495 . 1 1 41 41 PHE CD1 C 13 131.806 0.13 . 3 . . . . 41 F CD1 . 17002 1 496 . 1 1 41 41 PHE CE1 C 13 131.667 0.13 . 3 . . . . 41 F CE1 . 17002 1 497 . 1 1 41 41 PHE CZ C 13 129.638 0.13 . 1 . . . . 41 F CZ . 17002 1 498 . 1 1 42 42 GLU H H 1 8.382 0.02 . 1 . . . . 42 E H . 17002 1 499 . 1 1 42 42 GLU HA H 1 3.990 0.02 . 1 . . . . 42 E HA . 17002 1 500 . 1 1 42 42 GLU HB2 H 1 2.116 0.02 . 2 . . . . 42 E HB2 . 17002 1 501 . 1 1 42 42 GLU HB3 H 1 2.042 0.02 . 2 . . . . 42 E HB3 . 17002 1 502 . 1 1 42 42 GLU HG2 H 1 2.129 0.02 . 2 . . . . 42 E QG . 17002 1 503 . 1 1 42 42 GLU HG3 H 1 2.129 0.02 . 2 . . . . 42 E QG . 17002 1 504 . 1 1 42 42 GLU C C 13 176.397 0.13 . 1 . . . . 42 E C . 17002 1 505 . 1 1 42 42 GLU CA C 13 57.782 0.13 . 1 . . . . 42 E CA . 17002 1 506 . 1 1 42 42 GLU CB C 13 29.003 0.13 . 1 . . . . 42 E CB . 17002 1 507 . 1 1 42 42 GLU CG C 13 36.532 0.13 . 1 . . . . 42 E CG . 17002 1 508 . 1 1 42 42 GLU N N 15 119.675 0.12 . 1 . . . . 42 E N . 17002 1 509 . 1 1 43 43 GLU H H 1 8.514 0.02 . 1 . . . . 43 E H . 17002 1 510 . 1 1 43 43 GLU HA H 1 4.196 0.02 . 1 . . . . 43 E HA . 17002 1 511 . 1 1 43 43 GLU HB2 H 1 1.903 0.02 . 2 . . . . 43 E QB . 17002 1 512 . 1 1 43 43 GLU HB3 H 1 1.903 0.02 . 2 . . . . 43 E QB . 17002 1 513 . 1 1 43 43 GLU HG2 H 1 2.199 0.02 . 2 . . . . 43 E QG . 17002 1 514 . 1 1 43 43 GLU HG3 H 1 2.199 0.02 . 2 . . . . 43 E QG . 17002 1 515 . 1 1 43 43 GLU C C 13 176.399 0.13 . 1 . . . . 43 E C . 17002 1 516 . 1 1 43 43 GLU CA C 13 56.471 0.13 . 1 . . . . 43 E CA . 17002 1 517 . 1 1 43 43 GLU CB C 13 30.985 0.13 . 1 . . . . 43 E CB . 17002 1 518 . 1 1 43 43 GLU CG C 13 36.308 0.13 . 1 . . . . 43 E CG . 17002 1 519 . 1 1 43 43 GLU N N 15 119.628 0.12 . 1 . . . . 43 E N . 17002 1 520 . 1 1 44 44 ALA H H 1 8.388 0.02 . 1 . . . . 44 A H . 17002 1 521 . 1 1 44 44 ALA HA H 1 4.153 0.02 . 1 . . . . 44 A HA . 17002 1 522 . 1 1 44 44 ALA HB1 H 1 1.308 0.02 . 1 . . . . 44 A QB . 17002 1 523 . 1 1 44 44 ALA HB2 H 1 1.308 0.02 . 1 . . . . 44 A QB . 17002 1 524 . 1 1 44 44 ALA HB3 H 1 1.308 0.02 . 1 . . . . 44 A QB . 17002 1 525 . 1 1 44 44 ALA C C 13 179.261 0.13 . 1 . . . . 44 A C . 17002 1 526 . 1 1 44 44 ALA CA C 13 53.160 0.13 . 1 . . . . 44 A CA . 17002 1 527 . 1 1 44 44 ALA CB C 13 18.714 0.13 . 1 . . . . 44 A CB . 17002 1 528 . 1 1 44 44 ALA N N 15 124.880 0.12 . 1 . . . . 44 A N . 17002 1 529 . 1 1 45 45 GLY H H 1 8.445 0.02 . 1 . . . . 45 G H . 17002 1 530 . 1 1 45 45 GLY HA2 H 1 3.958 0.02 . 2 . . . . 45 G HA2 . 17002 1 531 . 1 1 45 45 GLY HA3 H 1 3.683 0.02 . 2 . . . . 45 G HA3 . 17002 1 532 . 1 1 45 45 GLY C C 13 174.391 0.13 . 1 . . . . 45 G C . 17002 1 533 . 1 1 45 45 GLY CA C 13 45.749 0.13 . 1 . . . . 45 G CA . 17002 1 534 . 1 1 45 45 GLY N N 15 109.438 0.12 . 1 . . . . 45 G N . 17002 1 535 . 1 1 46 46 HIS H H 1 8.409 0.02 . 1 . . . . 46 H H . 17002 1 536 . 1 1 46 46 HIS HA H 1 4.955 0.02 . 1 . . . . 46 H HA . 17002 1 537 . 1 1 46 46 HIS HB2 H 1 3.447 0.02 . 2 . . . . 46 H HB2 . 17002 1 538 . 1 1 46 46 HIS HB3 H 1 3.312 0.02 . 2 . . . . 46 H HB3 . 17002 1 539 . 1 1 46 46 HIS HD2 H 1 7.296 0.02 . 1 . . . . 46 H HD2 . 17002 1 540 . 1 1 46 46 HIS HE1 H 1 8.447 0.02 . 1 . . . . 46 H HE1 . 17002 1 541 . 1 1 46 46 HIS CA C 13 55.588 0.13 . 1 . . . . 46 H CA . 17002 1 542 . 1 1 46 46 HIS CB C 13 28.375 0.13 . 1 . . . . 46 H CB . 17002 1 543 . 1 1 46 46 HIS CD2 C 13 120.359 0.13 . 1 . . . . 46 H CD2 . 17002 1 544 . 1 1 46 46 HIS CE1 C 13 137.278 0.13 . 1 . . . . 46 H CE1 . 17002 1 545 . 1 1 46 46 HIS N N 15 114.890 0.12 . 1 . . . . 46 H N . 17002 1 546 . 1 1 47 47 GLU H H 1 8.508 0.02 . 1 . . . . 47 E H . 17002 1 547 . 1 1 47 47 GLU HA H 1 4.000 0.02 . 1 . . . . 47 E HA . 17002 1 548 . 1 1 47 47 GLU HB2 H 1 2.105 0.02 . 2 . . . . 47 E HB2 . 17002 1 549 . 1 1 47 47 GLU HB3 H 1 2.055 0.02 . 2 . . . . 47 E HB3 . 17002 1 550 . 1 1 47 47 GLU HG2 H 1 2.207 0.02 . 2 . . . . 47 E QG . 17002 1 551 . 1 1 47 47 GLU HG3 H 1 2.207 0.02 . 2 . . . . 47 E QG . 17002 1 552 . 1 1 47 47 GLU CA C 13 58.000 0.13 . 1 . . . . 47 E CA . 17002 1 553 . 1 1 47 47 GLU CB C 13 29.153 0.13 . 1 . . . . 47 E CB . 17002 1 554 . 1 1 47 47 GLU CG C 13 36.243 0.13 . 1 . . . . 47 E CG . 17002 1 555 . 1 1 47 47 GLU N N 15 119.581 0.12 . 1 . . . . 47 E N . 17002 1 556 . 1 1 48 48 ASP HA H 1 4.193 0.02 . 1 . . . . 48 D HA . 17002 1 557 . 1 1 48 48 ASP HB2 H 1 2.909 0.02 . 2 . . . . 48 D HB2 . 17002 1 558 . 1 1 48 48 ASP HB3 H 1 2.709 0.02 . 2 . . . . 48 D HB3 . 17002 1 559 . 1 1 48 48 ASP C C 13 179.140 0.13 . 1 . . . . 48 D C . 17002 1 560 . 1 1 48 48 ASP CA C 13 56.203 0.13 . 1 . . . . 48 D CA . 17002 1 561 . 1 1 48 48 ASP CB C 13 39.602 0.13 . 1 . . . . 48 D CB . 17002 1 562 . 1 1 49 49 VAL H H 1 8.509 0.02 . 1 . . . . 49 V H . 17002 1 563 . 1 1 49 49 VAL HA H 1 3.311 0.02 . 1 . . . . 49 V HA . 17002 1 564 . 1 1 49 49 VAL HB H 1 1.937 0.02 . 1 . . . . 49 V HB . 17002 1 565 . 1 1 49 49 VAL HG11 H 1 0.661 0.02 . 2 . . . . 49 V QG1 . 17002 1 566 . 1 1 49 49 VAL HG12 H 1 0.661 0.02 . 2 . . . . 49 V QG1 . 17002 1 567 . 1 1 49 49 VAL HG13 H 1 0.661 0.02 . 2 . . . . 49 V QG1 . 17002 1 568 . 1 1 49 49 VAL HG21 H 1 0.927 0.02 . 2 . . . . 49 V QG2 . 17002 1 569 . 1 1 49 49 VAL HG22 H 1 0.927 0.02 . 2 . . . . 49 V QG2 . 17002 1 570 . 1 1 49 49 VAL HG23 H 1 0.927 0.02 . 2 . . . . 49 V QG2 . 17002 1 571 . 1 1 49 49 VAL C C 13 177.814 0.13 . 1 . . . . 49 V C . 17002 1 572 . 1 1 49 49 VAL CA C 13 66.762 0.13 . 1 . . . . 49 V CA . 17002 1 573 . 1 1 49 49 VAL CB C 13 31.781 0.13 . 1 . . . . 49 V CB . 17002 1 574 . 1 1 49 49 VAL CG1 C 13 21.085 0.13 . 2 . . . . 49 V CG1 . 17002 1 575 . 1 1 49 49 VAL CG2 C 13 22.767 0.13 . 2 . . . . 49 V CG2 . 17002 1 576 . 1 1 49 49 VAL N N 15 124.269 0.12 . 1 . . . . 49 V N . 17002 1 577 . 1 1 50 50 MET H H 1 7.723 0.02 . 1 . . . . 50 M H . 17002 1 578 . 1 1 50 50 MET HA H 1 4.124 0.02 . 1 . . . . 50 M HA . 17002 1 579 . 1 1 50 50 MET HB2 H 1 1.963 0.02 . 2 . . . . 50 M HB2 . 17002 1 580 . 1 1 50 50 MET HB3 H 1 1.690 0.02 . 2 . . . . 50 M HB3 . 17002 1 581 . 1 1 50 50 MET HE1 H 1 1.347 0.02 . 1 . . . . 50 M QE . 17002 1 582 . 1 1 50 50 MET HE2 H 1 1.347 0.02 . 1 . . . . 50 M QE . 17002 1 583 . 1 1 50 50 MET HE3 H 1 1.347 0.02 . 1 . . . . 50 M QE . 17002 1 584 . 1 1 50 50 MET HG2 H 1 2.134 0.02 . 2 . . . . 50 M HG2 . 17002 1 585 . 1 1 50 50 MET HG3 H 1 2.410 0.02 . 2 . . . . 50 M HG3 . 17002 1 586 . 1 1 50 50 MET C C 13 177.801 0.13 . 1 . . . . 50 M C . 17002 1 587 . 1 1 50 50 MET CA C 13 56.567 0.13 . 1 . . . . 50 M CA . 17002 1 588 . 1 1 50 50 MET CB C 13 31.464 0.13 . 1 . . . . 50 M CB . 17002 1 589 . 1 1 50 50 MET CE C 13 16.800 0.13 . 1 . . . . 50 M CE . 17002 1 590 . 1 1 50 50 MET CG C 13 32.060 0.13 . 1 . . . . 50 M CG . 17002 1 591 . 1 1 50 50 MET N N 15 117.066 0.12 . 1 . . . . 50 M N . 17002 1 592 . 1 1 51 51 ARG H H 1 8.382 0.02 . 1 . . . . 51 R H . 17002 1 593 . 1 1 51 51 ARG HA H 1 3.866 0.02 . 1 . . . . 51 R HA . 17002 1 594 . 1 1 51 51 ARG HB2 H 1 1.894 0.02 . 2 . . . . 51 R HB2 . 17002 1 595 . 1 1 51 51 ARG HB3 H 1 1.747 0.02 . 2 . . . . 51 R HB3 . 17002 1 596 . 1 1 51 51 ARG HD2 H 1 3.125 0.02 . 2 . . . . 51 R HD2 . 17002 1 597 . 1 1 51 51 ARG HD3 H 1 3.213 0.02 . 2 . . . . 51 R HD3 . 17002 1 598 . 1 1 51 51 ARG HE H 1 7.224 0.02 . 1 . . . . 51 R HE . 17002 1 599 . 1 1 51 51 ARG HG2 H 1 1.798 0.02 . 2 . . . . 51 R HG2 . 17002 1 600 . 1 1 51 51 ARG HG3 H 1 1.504 0.02 . 2 . . . . 51 R HG3 . 17002 1 601 . 1 1 51 51 ARG CA C 13 59.949 0.13 . 1 . . . . 51 R CA . 17002 1 602 . 1 1 51 51 ARG CB C 13 30.421 0.13 . 1 . . . . 51 R CB . 17002 1 603 . 1 1 51 51 ARG CD C 13 43.546 0.13 . 1 . . . . 51 R CD . 17002 1 604 . 1 1 51 51 ARG CG C 13 28.251 0.13 . 1 . . . . 51 R CG . 17002 1 605 . 1 1 51 51 ARG N N 15 118.322 0.12 . 1 . . . . 51 R N . 17002 1 606 . 1 1 51 51 ARG NE N 15 83.307 0.12 . 1 . . . . 51 R NE . 17002 1 607 . 1 1 52 52 LYS H H 1 7.463 0.02 . 1 . . . . 52 K H . 17002 1 608 . 1 1 52 52 LYS HA H 1 4.031 0.02 . 1 . . . . 52 K HA . 17002 1 609 . 1 1 52 52 LYS HB2 H 1 2.009 0.02 . 2 . . . . 52 K HB2 . 17002 1 610 . 1 1 52 52 LYS HB3 H 1 1.967 0.02 . 2 . . . . 52 K HB3 . 17002 1 611 . 1 1 52 52 LYS HD2 H 1 1.504 0.02 . 2 . . . . 52 K QD . 17002 1 612 . 1 1 52 52 LYS HD3 H 1 1.504 0.02 . 2 . . . . 52 K QD . 17002 1 613 . 1 1 52 52 LYS HE2 H 1 2.508 0.02 . 2 . . . . 52 K HE2 . 17002 1 614 . 1 1 52 52 LYS HE3 H 1 2.472 0.02 . 2 . . . . 52 K HE3 . 17002 1 615 . 1 1 52 52 LYS HG2 H 1 1.277 0.02 . 2 . . . . 52 K HG2 . 17002 1 616 . 1 1 52 52 LYS HG3 H 1 1.371 0.02 . 2 . . . . 52 K HG3 . 17002 1 617 . 1 1 52 52 LYS C C 13 178.632 0.13 . 1 . . . . 52 K C . 17002 1 618 . 1 1 52 52 LYS CA C 13 59.442 0.13 . 1 . . . . 52 K CA . 17002 1 619 . 1 1 52 52 LYS CB C 13 32.442 0.13 . 1 . . . . 52 K CB . 17002 1 620 . 1 1 52 52 LYS CD C 13 29.570 0.13 . 1 . . . . 52 K CD . 17002 1 621 . 1 1 52 52 LYS CE C 13 42.400 0.13 . 1 . . . . 52 K CE . 17002 1 622 . 1 1 52 52 LYS CG C 13 25.538 0.13 . 1 . . . . 52 K CG . 17002 1 623 . 1 1 52 52 LYS N N 15 120.594 0.12 . 1 . . . . 52 K N . 17002 1 624 . 1 1 53 53 VAL H H 1 8.430 0.02 . 1 . . . . 53 V H . 17002 1 625 . 1 1 53 53 VAL HA H 1 3.939 0.02 . 1 . . . . 53 V HA . 17002 1 626 . 1 1 53 53 VAL HB H 1 2.231 0.02 . 1 . . . . 53 V HB . 17002 1 627 . 1 1 53 53 VAL HG11 H 1 1.010 0.02 . 2 . . . . 53 V QG1 . 17002 1 628 . 1 1 53 53 VAL HG12 H 1 1.010 0.02 . 2 . . . . 53 V QG1 . 17002 1 629 . 1 1 53 53 VAL HG13 H 1 1.010 0.02 . 2 . . . . 53 V QG1 . 17002 1 630 . 1 1 53 53 VAL HG21 H 1 1.036 0.02 . 2 . . . . 53 V QG2 . 17002 1 631 . 1 1 53 53 VAL HG22 H 1 1.036 0.02 . 2 . . . . 53 V QG2 . 17002 1 632 . 1 1 53 53 VAL HG23 H 1 1.036 0.02 . 2 . . . . 53 V QG2 . 17002 1 633 . 1 1 53 53 VAL C C 13 178.241 0.13 . 1 . . . . 53 V C . 17002 1 634 . 1 1 53 53 VAL CA C 13 65.950 0.13 . 1 . . . . 53 V CA . 17002 1 635 . 1 1 53 53 VAL CB C 13 31.868 0.13 . 1 . . . . 53 V CB . 17002 1 636 . 1 1 53 53 VAL CG1 C 13 20.840 0.13 . 2 . . . . 53 V CG1 . 17002 1 637 . 1 1 53 53 VAL CG2 C 13 23.039 0.13 . 2 . . . . 53 V CG2 . 17002 1 638 . 1 1 53 53 VAL N N 15 114.447 0.12 . 1 . . . . 53 V N . 17002 1 639 . 1 1 54 54 LEU H H 1 8.951 0.02 . 1 . . . . 54 L H . 17002 1 640 . 1 1 54 54 LEU HA H 1 4.092 0.02 . 1 . . . . 54 L HA . 17002 1 641 . 1 1 54 54 LEU HB2 H 1 1.353 0.02 . 2 . . . . 54 L HB2 . 17002 1 642 . 1 1 54 54 LEU HB3 H 1 1.877 0.02 . 2 . . . . 54 L HB3 . 17002 1 643 . 1 1 54 54 LEU HD11 H 1 0.696 0.02 . 2 . . . . 54 L QD1 . 17002 1 644 . 1 1 54 54 LEU HD12 H 1 0.696 0.02 . 2 . . . . 54 L QD1 . 17002 1 645 . 1 1 54 54 LEU HD13 H 1 0.696 0.02 . 2 . . . . 54 L QD1 . 17002 1 646 . 1 1 54 54 LEU HD21 H 1 0.855 0.02 . 2 . . . . 54 L QD2 . 17002 1 647 . 1 1 54 54 LEU HD22 H 1 0.855 0.02 . 2 . . . . 54 L QD2 . 17002 1 648 . 1 1 54 54 LEU HD23 H 1 0.855 0.02 . 2 . . . . 54 L QD2 . 17002 1 649 . 1 1 54 54 LEU HG H 1 1.752 0.02 . 1 . . . . 54 L HG . 17002 1 650 . 1 1 54 54 LEU C C 13 181.448 0.13 . 1 . . . . 54 L C . 17002 1 651 . 1 1 54 54 LEU CA C 13 58.068 0.13 . 1 . . . . 54 L CA . 17002 1 652 . 1 1 54 54 LEU CB C 13 40.628 0.13 . 1 . . . . 54 L CB . 17002 1 653 . 1 1 54 54 LEU CD1 C 13 25.931 0.13 . 2 . . . . 54 L CD1 . 17002 1 654 . 1 1 54 54 LEU CD2 C 13 23.144 0.13 . 2 . . . . 54 L CD2 . 17002 1 655 . 1 1 54 54 LEU CG C 13 27.621 0.13 . 1 . . . . 54 L CG . 17002 1 656 . 1 1 54 54 LEU N N 15 119.753 0.12 . 1 . . . . 54 L N . 17002 1 657 . 1 1 55 55 GLY H H 1 7.838 0.02 . 1 . . . . 55 G H . 17002 1 658 . 1 1 55 55 GLY HA2 H 1 3.845 0.02 . 2 . . . . 55 G HA2 . 17002 1 659 . 1 1 55 55 GLY HA3 H 1 3.918 0.02 . 2 . . . . 55 G HA3 . 17002 1 660 . 1 1 55 55 GLY C C 13 176.182 0.13 . 1 . . . . 55 G C . 17002 1 661 . 1 1 55 55 GLY CA C 13 46.981 0.13 . 1 . . . . 55 G CA . 17002 1 662 . 1 1 55 55 GLY N N 15 108.086 0.12 . 1 . . . . 55 G N . 17002 1 663 . 1 1 56 56 ASP H H 1 7.843 0.02 . 1 . . . . 56 D H . 17002 1 664 . 1 1 56 56 ASP HA H 1 4.442 0.02 . 1 . . . . 56 D HA . 17002 1 665 . 1 1 56 56 ASP HB2 H 1 2.456 0.02 . 2 . . . . 56 D HB2 . 17002 1 666 . 1 1 56 56 ASP HB3 H 1 2.672 0.02 . 2 . . . . 56 D HB3 . 17002 1 667 . 1 1 56 56 ASP C C 13 177.893 0.13 . 1 . . . . 56 D C . 17002 1 668 . 1 1 56 56 ASP CA C 13 56.641 0.13 . 1 . . . . 56 D CA . 17002 1 669 . 1 1 56 56 ASP CB C 13 39.976 0.13 . 1 . . . . 56 D CB . 17002 1 670 . 1 1 56 56 ASP N N 15 121.668 0.12 . 1 . . . . 56 D N . 17002 1 671 . 1 1 57 57 LEU H H 1 8.252 0.02 . 1 . . . . 57 L H . 17002 1 672 . 1 1 57 57 LEU HA H 1 3.881 0.02 . 1 . . . . 57 L HA . 17002 1 673 . 1 1 57 57 LEU HB2 H 1 1.949 0.02 . 2 . . . . 57 L HB2 . 17002 1 674 . 1 1 57 57 LEU HB3 H 1 1.362 0.02 . 2 . . . . 57 L HB3 . 17002 1 675 . 1 1 57 57 LEU HD11 H 1 0.780 0.02 . 2 . . . . 57 L QD1 . 17002 1 676 . 1 1 57 57 LEU HD12 H 1 0.780 0.02 . 2 . . . . 57 L QD1 . 17002 1 677 . 1 1 57 57 LEU HD13 H 1 0.780 0.02 . 2 . . . . 57 L QD1 . 17002 1 678 . 1 1 57 57 LEU HD21 H 1 0.578 0.02 . 2 . . . . 57 L QD2 . 17002 1 679 . 1 1 57 57 LEU HD22 H 1 0.578 0.02 . 2 . . . . 57 L QD2 . 17002 1 680 . 1 1 57 57 LEU HD23 H 1 0.578 0.02 . 2 . . . . 57 L QD2 . 17002 1 681 . 1 1 57 57 LEU HG H 1 1.687 0.02 . 1 . . . . 57 L HG . 17002 1 682 . 1 1 57 57 LEU C C 13 177.936 0.13 . 1 . . . . 57 L C . 17002 1 683 . 1 1 57 57 LEU CA C 13 56.736 0.13 . 1 . . . . 57 L CA . 17002 1 684 . 1 1 57 57 LEU CB C 13 43.571 0.13 . 1 . . . . 57 L CB . 17002 1 685 . 1 1 57 57 LEU CD1 C 13 27.608 0.13 . 2 . . . . 57 L CD1 . 17002 1 686 . 1 1 57 57 LEU CD2 C 13 24.770 0.13 . 2 . . . . 57 L CD2 . 17002 1 687 . 1 1 57 57 LEU CG C 13 27.259 0.13 . 1 . . . . 57 L CG . 17002 1 688 . 1 1 57 57 LEU N N 15 117.897 0.12 . 1 . . . . 57 L N . 17002 1 689 . 1 1 58 58 ASP H H 1 7.566 0.02 . 1 . . . . 58 D H . 17002 1 690 . 1 1 58 58 ASP HA H 1 4.310 0.02 . 1 . . . . 58 D HA . 17002 1 691 . 1 1 58 58 ASP HB2 H 1 2.850 0.02 . 2 . . . . 58 D HB2 . 17002 1 692 . 1 1 58 58 ASP HB3 H 1 2.276 0.02 . 2 . . . . 58 D HB3 . 17002 1 693 . 1 1 58 58 ASP C C 13 176.267 0.13 . 1 . . . . 58 D C . 17002 1 694 . 1 1 58 58 ASP CA C 13 55.056 0.13 . 1 . . . . 58 D CA . 17002 1 695 . 1 1 58 58 ASP CB C 13 40.594 0.13 . 1 . . . . 58 D CB . 17002 1 696 . 1 1 58 58 ASP N N 15 117.474 0.12 . 1 . . . . 58 D N . 17002 1 697 . 1 1 59 59 GLY H H 1 9.218 0.02 . 1 . . . . 59 G H . 17002 1 698 . 1 1 59 59 GLY HA2 H 1 4.050 0.02 . 2 . . . . 59 G HA2 . 17002 1 699 . 1 1 59 59 GLY HA3 H 1 3.659 0.02 . 2 . . . . 59 G HA3 . 17002 1 700 . 1 1 59 59 GLY C C 13 176.397 0.13 . 1 . . . . 59 G C . 17002 1 701 . 1 1 59 59 GLY CA C 13 45.690 0.13 . 1 . . . . 59 G CA . 17002 1 702 . 1 1 59 59 GLY N N 15 105.635 0.12 . 1 . . . . 59 G N . 17002 1 703 . 1 1 60 60 LYS H H 1 7.878 0.02 . 1 . . . . 60 K H . 17002 1 704 . 1 1 60 60 LYS HA H 1 3.938 0.02 . 1 . . . . 60 K HA . 17002 1 705 . 1 1 60 60 LYS HB2 H 1 1.591 0.02 . 2 . . . . 60 K HB2 . 17002 1 706 . 1 1 60 60 LYS HB3 H 1 1.629 0.02 . 2 . . . . 60 K HB3 . 17002 1 707 . 1 1 60 60 LYS HD2 H 1 1.503 0.02 . 2 . . . . 60 K QD . 17002 1 708 . 1 1 60 60 LYS HD3 H 1 1.503 0.02 . 2 . . . . 60 K QD . 17002 1 709 . 1 1 60 60 LYS HE2 H 1 2.931 0.02 . 2 . . . . 60 K QE . 17002 1 710 . 1 1 60 60 LYS HE3 H 1 2.931 0.02 . 2 . . . . 60 K QE . 17002 1 711 . 1 1 60 60 LYS HG2 H 1 1.370 0.02 . 2 . . . . 60 K HG2 . 17002 1 712 . 1 1 60 60 LYS HG3 H 1 1.559 0.02 . 2 . . . . 60 K HG3 . 17002 1 713 . 1 1 60 60 LYS C C 13 177.652 0.13 . 1 . . . . 60 K C . 17002 1 714 . 1 1 60 60 LYS CA C 13 59.106 0.13 . 1 . . . . 60 K CA . 17002 1 715 . 1 1 60 60 LYS CB C 13 33.972 0.13 . 1 . . . . 60 K CB . 17002 1 716 . 1 1 60 60 LYS CD C 13 29.429 0.13 . 1 . . . . 60 K CD . 17002 1 717 . 1 1 60 60 LYS CE C 13 42.366 0.13 . 1 . . . . 60 K CE . 17002 1 718 . 1 1 60 60 LYS CG C 13 26.641 0.13 . 1 . . . . 60 K CG . 17002 1 719 . 1 1 60 60 LYS N N 15 119.374 0.12 . 1 . . . . 60 K N . 17002 1 720 . 1 1 61 61 ARG H H 1 7.450 0.02 . 1 . . . . 61 R H . 17002 1 721 . 1 1 61 61 ARG HA H 1 4.798 0.02 . 1 . . . . 61 R HA . 17002 1 722 . 1 1 61 61 ARG HB2 H 1 1.369 0.02 . 2 . . . . 61 R QB . 17002 1 723 . 1 1 61 61 ARG HB3 H 1 1.369 0.02 . 2 . . . . 61 R QB . 17002 1 724 . 1 1 61 61 ARG HD2 H 1 3.418 0.02 . 2 . . . . 61 R HD2 . 17002 1 725 . 1 1 61 61 ARG HD3 H 1 3.475 0.02 . 2 . . . . 61 R HD3 . 17002 1 726 . 1 1 61 61 ARG HE H 1 7.749 0.02 . 1 . . . . 61 R HE . 17002 1 727 . 1 1 61 61 ARG HG2 H 1 1.496 0.02 . 2 . . . . 61 R HG2 . 17002 1 728 . 1 1 61 61 ARG HG3 H 1 1.292 0.02 . 2 . . . . 61 R HG3 . 17002 1 729 . 1 1 61 61 ARG CA C 13 51.053 0.13 . 1 . . . . 61 R CA . 17002 1 730 . 1 1 61 61 ARG CB C 13 32.657 0.13 . 1 . . . . 61 R CB . 17002 1 731 . 1 1 61 61 ARG CD C 13 41.868 0.13 . 1 . . . . 61 R CD . 17002 1 732 . 1 1 61 61 ARG CG C 13 27.180 0.13 . 1 . . . . 61 R CG . 17002 1 733 . 1 1 61 61 ARG N N 15 113.181 0.12 . 1 . . . . 61 R N . 17002 1 734 . 1 1 61 61 ARG NE N 15 84.222 0.12 . 1 . . . . 61 R NE . 17002 1 735 . 1 1 62 62 PRO HA H 1 4.394 0.02 . 1 . . . . 62 P HA . 17002 1 736 . 1 1 62 62 PRO HB2 H 1 2.448 0.02 . 2 . . . . 62 P HB2 . 17002 1 737 . 1 1 62 62 PRO HB3 H 1 1.911 0.02 . 2 . . . . 62 P HB3 . 17002 1 738 . 1 1 62 62 PRO HD2 H 1 3.800 0.02 . 2 . . . . 62 P HD2 . 17002 1 739 . 1 1 62 62 PRO HD3 H 1 3.756 0.02 . 2 . . . . 62 P HD3 . 17002 1 740 . 1 1 62 62 PRO HG2 H 1 2.147 0.02 . 2 . . . . 62 P HG2 . 17002 1 741 . 1 1 62 62 PRO HG3 H 1 2.018 0.02 . 2 . . . . 62 P HG3 . 17002 1 742 . 1 1 62 62 PRO C C 13 177.652 0.13 . 1 . . . . 62 P C . 17002 1 743 . 1 1 62 62 PRO CA C 13 62.650 0.13 . 1 . . . . 62 P CA . 17002 1 744 . 1 1 62 62 PRO CB C 13 32.499 0.13 . 1 . . . . 62 P CB . 17002 1 745 . 1 1 62 62 PRO CD C 13 50.482 0.13 . 1 . . . . 62 P CD . 17002 1 746 . 1 1 62 62 PRO CG C 13 28.033 0.13 . 1 . . . . 62 P CG . 17002 1 747 . 1 1 63 63 GLU H H 1 8.883 0.02 . 1 . . . . 63 E H . 17002 1 748 . 1 1 63 63 GLU HA H 1 3.649 0.02 . 1 . . . . 63 E HA . 17002 1 749 . 1 1 63 63 GLU HB2 H 1 1.878 0.02 . 2 . . . . 63 E HB2 . 17002 1 750 . 1 1 63 63 GLU HB3 H 1 2.161 0.02 . 2 . . . . 63 E HB3 . 17002 1 751 . 1 1 63 63 GLU HG2 H 1 2.145 0.02 . 2 . . . . 63 E HG2 . 17002 1 752 . 1 1 63 63 GLU HG3 H 1 2.259 0.02 . 2 . . . . 63 E HG3 . 17002 1 753 . 1 1 63 63 GLU C C 13 177.986 0.13 . 1 . . . . 63 E C . 17002 1 754 . 1 1 63 63 GLU CA C 13 60.392 0.13 . 1 . . . . 63 E CA . 17002 1 755 . 1 1 63 63 GLU CB C 13 29.080 0.13 . 1 . . . . 63 E CB . 17002 1 756 . 1 1 63 63 GLU CG C 13 36.228 0.13 . 1 . . . . 63 E CG . 17002 1 757 . 1 1 63 63 GLU N N 15 126.694 0.12 . 1 . . . . 63 E N . 17002 1 758 . 1 1 64 64 ALA H H 1 9.035 0.02 . 1 . . . . 64 A H . 17002 1 759 . 1 1 64 64 ALA HA H 1 3.991 0.02 . 1 . . . . 64 A HA . 17002 1 760 . 1 1 64 64 ALA HB1 H 1 1.358 0.02 . 1 . . . . 64 A QB . 17002 1 761 . 1 1 64 64 ALA HB2 H 1 1.358 0.02 . 1 . . . . 64 A QB . 17002 1 762 . 1 1 64 64 ALA HB3 H 1 1.358 0.02 . 1 . . . . 64 A QB . 17002 1 763 . 1 1 64 64 ALA C C 13 180.970 0.13 . 1 . . . . 64 A C . 17002 1 764 . 1 1 64 64 ALA CA C 13 55.356 0.13 . 1 . . . . 64 A CA . 17002 1 765 . 1 1 64 64 ALA CB C 13 18.281 0.13 . 1 . . . . 64 A CB . 17002 1 766 . 1 1 64 64 ALA N N 15 118.579 0.12 . 1 . . . . 64 A N . 17002 1 767 . 1 1 65 65 GLU H H 1 7.059 0.02 . 1 . . . . 65 E H . 17002 1 768 . 1 1 65 65 GLU HA H 1 4.018 0.02 . 1 . . . . 65 E HA . 17002 1 769 . 1 1 65 65 GLU HB2 H 1 2.212 0.02 . 2 . . . . 65 E HB2 . 17002 1 770 . 1 1 65 65 GLU HB3 H 1 2.101 0.02 . 2 . . . . 65 E HB3 . 17002 1 771 . 1 1 65 65 GLU HG2 H 1 2.102 0.02 . 2 . . . . 65 E HG2 . 17002 1 772 . 1 1 65 65 GLU HG3 H 1 2.327 0.02 . 2 . . . . 65 E HG3 . 17002 1 773 . 1 1 65 65 GLU C C 13 178.767 0.13 . 1 . . . . 65 E C . 17002 1 774 . 1 1 65 65 GLU CA C 13 58.846 0.13 . 1 . . . . 65 E CA . 17002 1 775 . 1 1 65 65 GLU CB C 13 30.046 0.13 . 1 . . . . 65 E CB . 17002 1 776 . 1 1 65 65 GLU CG C 13 36.290 0.13 . 1 . . . . 65 E CG . 17002 1 777 . 1 1 65 65 GLU N N 15 117.897 0.12 . 1 . . . . 65 E N . 17002 1 778 . 1 1 66 66 VAL H H 1 7.651 0.02 . 1 . . . . 66 V H . 17002 1 779 . 1 1 66 66 VAL HA H 1 3.390 0.02 . 1 . . . . 66 V HA . 17002 1 780 . 1 1 66 66 VAL HB H 1 2.202 0.02 . 1 . . . . 66 V HB . 17002 1 781 . 1 1 66 66 VAL HG11 H 1 0.786 0.02 . 2 . . . . 66 V QG1 . 17002 1 782 . 1 1 66 66 VAL HG12 H 1 0.786 0.02 . 2 . . . . 66 V QG1 . 17002 1 783 . 1 1 66 66 VAL HG13 H 1 0.786 0.02 . 2 . . . . 66 V QG1 . 17002 1 784 . 1 1 66 66 VAL HG21 H 1 0.983 0.02 . 2 . . . . 66 V QG2 . 17002 1 785 . 1 1 66 66 VAL HG22 H 1 0.983 0.02 . 2 . . . . 66 V QG2 . 17002 1 786 . 1 1 66 66 VAL HG23 H 1 0.983 0.02 . 2 . . . . 66 V QG2 . 17002 1 787 . 1 1 66 66 VAL C C 13 177.740 0.13 . 1 . . . . 66 V C . 17002 1 788 . 1 1 66 66 VAL CA C 13 66.662 0.13 . 1 . . . . 66 V CA . 17002 1 789 . 1 1 66 66 VAL CB C 13 32.074 0.13 . 1 . . . . 66 V CB . 17002 1 790 . 1 1 66 66 VAL CG1 C 13 22.147 0.13 . 2 . . . . 66 V CG1 . 17002 1 791 . 1 1 66 66 VAL CG2 C 13 23.465 0.13 . 2 . . . . 66 V CG2 . 17002 1 792 . 1 1 66 66 VAL N N 15 121.569 0.12 . 1 . . . . 66 V N . 17002 1 793 . 1 1 67 67 ARG H H 1 8.495 0.02 . 1 . . . . 67 R H . 17002 1 794 . 1 1 67 67 ARG HA H 1 3.916 0.02 . 1 . . . . 67 R HA . 17002 1 795 . 1 1 67 67 ARG HB2 H 1 1.709 0.02 . 2 . . . . 67 R QB . 17002 1 796 . 1 1 67 67 ARG HB3 H 1 1.709 0.02 . 2 . . . . 67 R QB . 17002 1 797 . 1 1 67 67 ARG HD2 H 1 3.034 0.02 . 2 . . . . 67 R HD2 . 17002 1 798 . 1 1 67 67 ARG HD3 H 1 3.173 0.02 . 2 . . . . 67 R HD3 . 17002 1 799 . 1 1 67 67 ARG HE H 1 8.396 0.02 . 1 . . . . 67 R HE . 17002 1 800 . 1 1 67 67 ARG HG2 H 1 1.819 0.02 . 2 . . . . 67 R HG2 . 17002 1 801 . 1 1 67 67 ARG HG3 H 1 1.644 0.02 . 2 . . . . 67 R HG3 . 17002 1 802 . 1 1 67 67 ARG CA C 13 60.390 0.13 . 1 . . . . 67 R CA . 17002 1 803 . 1 1 67 67 ARG CB C 13 30.361 0.13 . 1 . . . . 67 R CB . 17002 1 804 . 1 1 67 67 ARG CD C 13 42.864 0.13 . 1 . . . . 67 R CD . 17002 1 805 . 1 1 67 67 ARG CG C 13 29.880 0.13 . 1 . . . . 67 R CG . 17002 1 806 . 1 1 67 67 ARG N N 15 117.834 0.12 . 1 . . . . 67 R N . 17002 1 807 . 1 1 67 67 ARG NE N 15 85.021 0.12 . 1 . . . . 67 R NE . 17002 1 808 . 1 1 68 68 ALA H H 1 7.760 0.02 . 1 . . . . 68 A H . 17002 1 809 . 1 1 68 68 ALA HA H 1 4.141 0.02 . 1 . . . . 68 A HA . 17002 1 810 . 1 1 68 68 ALA HB1 H 1 1.381 0.02 . 1 . . . . 68 A QB . 17002 1 811 . 1 1 68 68 ALA HB2 H 1 1.381 0.02 . 1 . . . . 68 A QB . 17002 1 812 . 1 1 68 68 ALA HB3 H 1 1.381 0.02 . 1 . . . . 68 A QB . 17002 1 813 . 1 1 68 68 ALA C C 13 181.026 0.13 . 1 . . . . 68 A C . 17002 1 814 . 1 1 68 68 ALA CA C 13 54.939 0.13 . 1 . . . . 68 A CA . 17002 1 815 . 1 1 68 68 ALA CB C 13 18.019 0.13 . 1 . . . . 68 A CB . 17002 1 816 . 1 1 68 68 ALA N N 15 121.407 0.12 . 1 . . . . 68 A N . 17002 1 817 . 1 1 69 69 LYS H H 1 8.056 0.02 . 1 . . . . 69 K H . 17002 1 818 . 1 1 69 69 LYS HA H 1 3.734 0.02 . 1 . . . . 69 K HA . 17002 1 819 . 1 1 69 69 LYS HB2 H 1 1.365 0.02 . 2 . . . . 69 K HB2 . 17002 1 820 . 1 1 69 69 LYS HB3 H 1 1.141 0.02 . 2 . . . . 69 K HB3 . 17002 1 821 . 1 1 69 69 LYS HD2 H 1 0.738 0.02 . 2 . . . . 69 K HD2 . 17002 1 822 . 1 1 69 69 LYS HD3 H 1 1.022 0.02 . 2 . . . . 69 K HD3 . 17002 1 823 . 1 1 69 69 LYS HE2 H 1 1.671 0.02 . 2 . . . . 69 K HE2 . 17002 1 824 . 1 1 69 69 LYS HE3 H 1 1.821 0.02 . 2 . . . . 69 K HE3 . 17002 1 825 . 1 1 69 69 LYS HG2 H 1 -0.476 0.02 . 2 . . . . 69 K HG2 . 17002 1 826 . 1 1 69 69 LYS HG3 H 1 0.383 0.02 . 2 . . . . 69 K HG3 . 17002 1 827 . 1 1 69 69 LYS C C 13 177.766 0.13 . 1 . . . . 69 K C . 17002 1 828 . 1 1 69 69 LYS CA C 13 57.219 0.13 . 1 . . . . 69 K CA . 17002 1 829 . 1 1 69 69 LYS CB C 13 30.703 0.13 . 1 . . . . 69 K CB . 17002 1 830 . 1 1 69 69 LYS CD C 13 27.575 0.13 . 1 . . . . 69 K CD . 17002 1 831 . 1 1 69 69 LYS CE C 13 41.108 0.13 . 1 . . . . 69 K CE . 17002 1 832 . 1 1 69 69 LYS CG C 13 22.433 0.13 . 1 . . . . 69 K CG . 17002 1 833 . 1 1 69 69 LYS N N 15 121.991 0.12 . 1 . . . . 69 K N . 17002 1 834 . 1 1 70 70 TYR H H 1 7.847 0.02 . 1 . . . . 70 Y H . 17002 1 835 . 1 1 70 70 TYR HA H 1 4.091 0.02 . 1 . . . . 70 Y HA . 17002 1 836 . 1 1 70 70 TYR HB2 H 1 2.948 0.02 . 2 . . . . 70 Y HB2 . 17002 1 837 . 1 1 70 70 TYR HB3 H 1 3.011 0.02 . 2 . . . . 70 Y HB3 . 17002 1 838 . 1 1 70 70 TYR HD1 H 1 6.972 0.02 . 3 . . . . 70 Y QD . 17002 1 839 . 1 1 70 70 TYR HD2 H 1 6.972 0.02 . 3 . . . . 70 Y QD . 17002 1 840 . 1 1 70 70 TYR HE1 H 1 6.592 0.02 . 3 . . . . 70 Y QE . 17002 1 841 . 1 1 70 70 TYR HE2 H 1 6.592 0.02 . 3 . . . . 70 Y QE . 17002 1 842 . 1 1 70 70 TYR C C 13 178.846 0.13 . 1 . . . . 70 Y C . 17002 1 843 . 1 1 70 70 TYR CA C 13 62.479 0.13 . 1 . . . . 70 Y CA . 17002 1 844 . 1 1 70 70 TYR CB C 13 39.225 0.13 . 1 . . . . 70 Y CB . 17002 1 845 . 1 1 70 70 TYR CD1 C 13 132.269 0.13 . 3 . . . . 70 Y CD1 . 17002 1 846 . 1 1 70 70 TYR CE1 C 13 118.054 0.13 . 3 . . . . 70 Y CE1 . 17002 1 847 . 1 1 70 70 TYR N N 15 118.649 0.12 . 1 . . . . 70 Y N . 17002 1 848 . 1 1 71 71 GLU H H 1 7.733 0.02 . 1 . . . . 71 E H . 17002 1 849 . 1 1 71 71 GLU HA H 1 3.831 0.02 . 1 . . . . 71 E HA . 17002 1 850 . 1 1 71 71 GLU HB2 H 1 2.009 0.02 . 2 . . . . 71 E QB . 17002 1 851 . 1 1 71 71 GLU HB3 H 1 2.009 0.02 . 2 . . . . 71 E QB . 17002 1 852 . 1 1 71 71 GLU HG2 H 1 2.321 0.02 . 2 . . . . 71 E QG . 17002 1 853 . 1 1 71 71 GLU HG3 H 1 2.321 0.02 . 2 . . . . 71 E QG . 17002 1 854 . 1 1 71 71 GLU C C 13 180.540 0.13 . 1 . . . . 71 E C . 17002 1 855 . 1 1 71 71 GLU CA C 13 58.760 0.13 . 1 . . . . 71 E CA . 17002 1 856 . 1 1 71 71 GLU CB C 13 29.671 0.13 . 1 . . . . 71 E CB . 17002 1 857 . 1 1 71 71 GLU CG C 13 35.794 0.13 . 1 . . . . 71 E CG . 17002 1 858 . 1 1 71 71 GLU N N 15 116.859 0.12 . 1 . . . . 71 E N . 17002 1 859 . 1 1 72 72 GLY H H 1 8.283 0.02 . 1 . . . . 72 G H . 17002 1 860 . 1 1 72 72 GLY HA2 H 1 3.905 0.02 . 2 . . . . 72 G HA2 . 17002 1 861 . 1 1 72 72 GLY HA3 H 1 3.842 0.02 . 2 . . . . 72 G HA3 . 17002 1 862 . 1 1 72 72 GLY C C 13 176.371 0.13 . 1 . . . . 72 G C . 17002 1 863 . 1 1 72 72 GLY CA C 13 46.882 0.13 . 1 . . . . 72 G CA . 17002 1 864 . 1 1 72 72 GLY N N 15 108.600 0.12 . 1 . . . . 72 G N . 17002 1 865 . 1 1 73 73 LEU H H 1 7.846 0.02 . 1 . . . . 73 L H . 17002 1 866 . 1 1 73 73 LEU HA H 1 4.059 0.02 . 1 . . . . 73 L HA . 17002 1 867 . 1 1 73 73 LEU HB2 H 1 1.711 0.02 . 2 . . . . 73 L HB2 . 17002 1 868 . 1 1 73 73 LEU HB3 H 1 1.254 0.02 . 2 . . . . 73 L HB3 . 17002 1 869 . 1 1 73 73 LEU HD11 H 1 0.679 0.02 . 2 . . . . 73 L QD1 . 17002 1 870 . 1 1 73 73 LEU HD12 H 1 0.679 0.02 . 2 . . . . 73 L QD1 . 17002 1 871 . 1 1 73 73 LEU HD13 H 1 0.679 0.02 . 2 . . . . 73 L QD1 . 17002 1 872 . 1 1 73 73 LEU HD21 H 1 0.739 0.02 . 2 . . . . 73 L QD2 . 17002 1 873 . 1 1 73 73 LEU HD22 H 1 0.739 0.02 . 2 . . . . 73 L QD2 . 17002 1 874 . 1 1 73 73 LEU HD23 H 1 0.739 0.02 . 2 . . . . 73 L QD2 . 17002 1 875 . 1 1 73 73 LEU HG H 1 1.679 0.02 . 1 . . . . 73 L HG . 17002 1 876 . 1 1 73 73 LEU C C 13 178.401 0.13 . 1 . . . . 73 L C . 17002 1 877 . 1 1 73 73 LEU CA C 13 56.038 0.13 . 1 . . . . 73 L CA . 17002 1 878 . 1 1 73 73 LEU CB C 13 43.491 0.13 . 1 . . . . 73 L CB . 17002 1 879 . 1 1 73 73 LEU CD1 C 13 25.835 0.13 . 2 . . . . 73 L CD1 . 17002 1 880 . 1 1 73 73 LEU CD2 C 13 22.694 0.13 . 2 . . . . 73 L CD2 . 17002 1 881 . 1 1 73 73 LEU CG C 13 27.011 0.13 . 1 . . . . 73 L CG . 17002 1 882 . 1 1 73 73 LEU N N 15 118.847 0.12 . 1 . . . . 73 L N . 17002 1 883 . 1 1 74 74 MET H H 1 7.342 0.02 . 1 . . . . 74 M H . 17002 1 884 . 1 1 74 74 MET HA H 1 4.217 0.02 . 1 . . . . 74 M HA . 17002 1 885 . 1 1 74 74 MET HB2 H 1 1.833 0.02 . 2 . . . . 74 M HB2 . 17002 1 886 . 1 1 74 74 MET HB3 H 1 2.135 0.02 . 2 . . . . 74 M HB3 . 17002 1 887 . 1 1 74 74 MET HE1 H 1 1.760 0.02 . 1 . . . . 74 M QE . 17002 1 888 . 1 1 74 74 MET HE2 H 1 1.760 0.02 . 1 . . . . 74 M QE . 17002 1 889 . 1 1 74 74 MET HE3 H 1 1.760 0.02 . 1 . . . . 74 M QE . 17002 1 890 . 1 1 74 74 MET HG2 H 1 2.633 0.02 . 2 . . . . 74 M HG2 . 17002 1 891 . 1 1 74 74 MET HG3 H 1 2.317 0.02 . 2 . . . . 74 M HG3 . 17002 1 892 . 1 1 74 74 MET C C 13 177.113 0.13 . 1 . . . . 74 M C . 17002 1 893 . 1 1 74 74 MET CA C 13 57.636 0.13 . 1 . . . . 74 M CA . 17002 1 894 . 1 1 74 74 MET CB C 13 30.740 0.13 . 1 . . . . 74 M CB . 17002 1 895 . 1 1 74 74 MET CE C 13 17.500 0.13 . 1 . . . . 74 M CE . 17002 1 896 . 1 1 74 74 MET CG C 13 32.519 0.13 . 1 . . . . 74 M CG . 17002 1 897 . 1 1 74 74 MET N N 15 120.561 0.12 . 1 . . . . 74 M N . 17002 1 898 . 1 1 75 75 ALA H H 1 7.670 0.02 . 1 . . . . 75 A H . 17002 1 899 . 1 1 75 75 ALA HA H 1 3.951 0.02 . 1 . . . . 75 A HA . 17002 1 900 . 1 1 75 75 ALA HB1 H 1 1.380 0.02 . 1 . . . . 75 A QB . 17002 1 901 . 1 1 75 75 ALA HB2 H 1 1.380 0.02 . 1 . . . . 75 A QB . 17002 1 902 . 1 1 75 75 ALA HB3 H 1 1.380 0.02 . 1 . . . . 75 A QB . 17002 1 903 . 1 1 75 75 ALA C C 13 180.790 0.13 . 1 . . . . 75 A C . 17002 1 904 . 1 1 75 75 ALA CA C 13 55.041 0.13 . 1 . . . . 75 A CA . 17002 1 905 . 1 1 75 75 ALA CB C 13 18.140 0.13 . 1 . . . . 75 A CB . 17002 1 906 . 1 1 75 75 ALA N N 15 120.816 0.12 . 1 . . . . 75 A N . 17002 1 907 . 1 1 76 76 VAL H H 1 6.610 0.02 . 1 . . . . 76 V H . 17002 1 908 . 1 1 76 76 VAL HA H 1 3.563 0.02 . 1 . . . . 76 V HA . 17002 1 909 . 1 1 76 76 VAL HB H 1 1.939 0.02 . 1 . . . . 76 V HB . 17002 1 910 . 1 1 76 76 VAL HG11 H 1 0.942 0.02 . 2 . . . . 76 V QG1 . 17002 1 911 . 1 1 76 76 VAL HG12 H 1 0.942 0.02 . 2 . . . . 76 V QG1 . 17002 1 912 . 1 1 76 76 VAL HG13 H 1 0.942 0.02 . 2 . . . . 76 V QG1 . 17002 1 913 . 1 1 76 76 VAL HG21 H 1 0.830 0.02 . 2 . . . . 76 V QG2 . 17002 1 914 . 1 1 76 76 VAL HG22 H 1 0.830 0.02 . 2 . . . . 76 V QG2 . 17002 1 915 . 1 1 76 76 VAL HG23 H 1 0.830 0.02 . 2 . . . . 76 V QG2 . 17002 1 916 . 1 1 76 76 VAL C C 13 177.669 0.13 . 1 . . . . 76 V C . 17002 1 917 . 1 1 76 76 VAL CA C 13 65.550 0.13 . 1 . . . . 76 V CA . 17002 1 918 . 1 1 76 76 VAL CB C 13 32.060 0.13 . 1 . . . . 76 V CB . 17002 1 919 . 1 1 76 76 VAL CG1 C 13 21.656 0.13 . 2 . . . . 76 V CG1 . 17002 1 920 . 1 1 76 76 VAL CG2 C 13 21.403 0.13 . 2 . . . . 76 V CG2 . 17002 1 921 . 1 1 76 76 VAL N N 15 118.109 0.12 . 1 . . . . 76 V N . 17002 1 922 . 1 1 77 77 ALA H H 1 8.236 0.02 . 1 . . . . 77 A H . 17002 1 923 . 1 1 77 77 ALA HA H 1 3.636 0.02 . 1 . . . . 77 A HA . 17002 1 924 . 1 1 77 77 ALA HB1 H 1 1.334 0.02 . 1 . . . . 77 A QB . 17002 1 925 . 1 1 77 77 ALA HB2 H 1 1.334 0.02 . 1 . . . . 77 A QB . 17002 1 926 . 1 1 77 77 ALA HB3 H 1 1.334 0.02 . 1 . . . . 77 A QB . 17002 1 927 . 1 1 77 77 ALA C C 13 179.074 0.13 . 1 . . . . 77 A C . 17002 1 928 . 1 1 77 77 ALA CA C 13 55.537 0.13 . 1 . . . . 77 A CA . 17002 1 929 . 1 1 77 77 ALA CB C 13 18.914 0.13 . 1 . . . . 77 A CB . 17002 1 930 . 1 1 77 77 ALA N N 15 122.177 0.12 . 1 . . . . 77 A N . 17002 1 931 . 1 1 78 78 LYS H H 1 8.160 0.02 . 1 . . . . 78 K H . 17002 1 932 . 1 1 78 78 LYS HA H 1 3.689 0.02 . 1 . . . . 78 K HA . 17002 1 933 . 1 1 78 78 LYS HB2 H 1 1.663 0.02 . 2 . . . . 78 K HB2 . 17002 1 934 . 1 1 78 78 LYS HB3 H 1 1.730 0.02 . 2 . . . . 78 K HB3 . 17002 1 935 . 1 1 78 78 LYS HD2 H 1 1.540 0.02 . 2 . . . . 78 K QD . 17002 1 936 . 1 1 78 78 LYS HD3 H 1 1.540 0.02 . 2 . . . . 78 K QD . 17002 1 937 . 1 1 78 78 LYS HE2 H 1 2.797 0.02 . 2 . . . . 78 K QE . 17002 1 938 . 1 1 78 78 LYS HE3 H 1 2.797 0.02 . 2 . . . . 78 K QE . 17002 1 939 . 1 1 78 78 LYS HG2 H 1 1.593 0.02 . 2 . . . . 78 K HG2 . 17002 1 940 . 1 1 78 78 LYS HG3 H 1 1.191 0.02 . 2 . . . . 78 K HG3 . 17002 1 941 . 1 1 78 78 LYS C C 13 178.589 0.13 . 1 . . . . 78 K C . 17002 1 942 . 1 1 78 78 LYS CA C 13 60.306 0.13 . 1 . . . . 78 K CA . 17002 1 943 . 1 1 78 78 LYS CB C 13 32.697 0.13 . 1 . . . . 78 K CB . 17002 1 944 . 1 1 78 78 LYS CD C 13 29.763 0.13 . 1 . . . . 78 K CD . 17002 1 945 . 1 1 78 78 LYS CE C 13 42.168 0.13 . 1 . . . . 78 K CE . 17002 1 946 . 1 1 78 78 LYS CG C 13 26.745 0.13 . 1 . . . . 78 K CG . 17002 1 947 . 1 1 78 78 LYS N N 15 114.689 0.12 . 1 . . . . 78 K N . 17002 1 948 . 1 1 79 79 ALA H H 1 7.492 0.02 . 1 . . . . 79 A H . 17002 1 949 . 1 1 79 79 ALA HA H 1 4.040 0.02 . 1 . . . . 79 A HA . 17002 1 950 . 1 1 79 79 ALA HB1 H 1 1.426 0.02 . 1 . . . . 79 A QB . 17002 1 951 . 1 1 79 79 ALA HB2 H 1 1.426 0.02 . 1 . . . . 79 A QB . 17002 1 952 . 1 1 79 79 ALA HB3 H 1 1.426 0.02 . 1 . . . . 79 A QB . 17002 1 953 . 1 1 79 79 ALA C C 13 180.378 0.13 . 1 . . . . 79 A C . 17002 1 954 . 1 1 79 79 ALA CA C 13 54.901 0.13 . 1 . . . . 79 A CA . 17002 1 955 . 1 1 79 79 ALA CB C 13 17.992 0.13 . 1 . . . . 79 A CB . 17002 1 956 . 1 1 79 79 ALA N N 15 120.705 0.12 . 1 . . . . 79 A N . 17002 1 957 . 1 1 80 80 GLN H H 1 8.045 0.02 . 1 . . . . 80 Q H . 17002 1 958 . 1 1 80 80 GLN HA H 1 4.022 0.02 . 1 . . . . 80 Q HA . 17002 1 959 . 1 1 80 80 GLN HB2 H 1 1.848 0.02 . 2 . . . . 80 Q HB2 . 17002 1 960 . 1 1 80 80 GLN HB3 H 1 2.070 0.02 . 2 . . . . 80 Q HB3 . 17002 1 961 . 1 1 80 80 GLN HE21 H 1 7.399 0.02 . 2 . . . . 80 Q HE21 . 17002 1 962 . 1 1 80 80 GLN HE22 H 1 6.162 0.02 . 2 . . . . 80 Q HE22 . 17002 1 963 . 1 1 80 80 GLN HG2 H 1 2.315 0.02 . 2 . . . . 80 Q HG2 . 17002 1 964 . 1 1 80 80 GLN HG3 H 1 2.733 0.02 . 2 . . . . 80 Q HG3 . 17002 1 965 . 1 1 80 80 GLN C C 13 178.813 0.13 . 1 . . . . 80 Q C . 17002 1 966 . 1 1 80 80 GLN CA C 13 58.733 0.13 . 1 . . . . 80 Q CA . 17002 1 967 . 1 1 80 80 GLN CB C 13 28.361 0.13 . 1 . . . . 80 Q CB . 17002 1 968 . 1 1 80 80 GLN CG C 13 33.944 0.13 . 1 . . . . 80 Q CG . 17002 1 969 . 1 1 80 80 GLN N N 15 117.293 0.12 . 1 . . . . 80 Q N . 17002 1 970 . 1 1 80 80 GLN NE2 N 15 108.568 0.12 . 1 . . . . 80 Q NE2 . 17002 1 971 . 1 1 81 81 LEU H H 1 7.749 0.02 . 1 . . . . 81 L H . 17002 1 972 . 1 1 81 81 LEU HA H 1 3.939 0.02 . 1 . . . . 81 L HA . 17002 1 973 . 1 1 81 81 LEU HB2 H 1 1.696 0.02 . 2 . . . . 81 L HB2 . 17002 1 974 . 1 1 81 81 LEU HB3 H 1 1.414 0.02 . 2 . . . . 81 L HB3 . 17002 1 975 . 1 1 81 81 LEU HD11 H 1 0.676 0.02 . 2 . . . . 81 L QD1 . 17002 1 976 . 1 1 81 81 LEU HD12 H 1 0.676 0.02 . 2 . . . . 81 L QD1 . 17002 1 977 . 1 1 81 81 LEU HD13 H 1 0.676 0.02 . 2 . . . . 81 L QD1 . 17002 1 978 . 1 1 81 81 LEU HD21 H 1 0.727 0.02 . 2 . . . . 81 L QD2 . 17002 1 979 . 1 1 81 81 LEU HD22 H 1 0.727 0.02 . 2 . . . . 81 L QD2 . 17002 1 980 . 1 1 81 81 LEU HD23 H 1 0.727 0.02 . 2 . . . . 81 L QD2 . 17002 1 981 . 1 1 81 81 LEU HG H 1 1.702 0.02 . 1 . . . . 81 L HG . 17002 1 982 . 1 1 81 81 LEU CA C 13 57.015 0.13 . 1 . . . . 81 L CA . 17002 1 983 . 1 1 81 81 LEU CB C 13 41.611 0.13 . 1 . . . . 81 L CB . 17002 1 984 . 1 1 81 81 LEU CD1 C 13 25.750 0.13 . 2 . . . . 81 L CD1 . 17002 1 985 . 1 1 81 81 LEU CD2 C 13 23.251 0.13 . 2 . . . . 81 L CD2 . 17002 1 986 . 1 1 81 81 LEU CG C 13 27.557 0.13 . 1 . . . . 81 L CG . 17002 1 987 . 1 1 81 81 LEU N N 15 117.661 0.12 . 1 . . . . 81 L N . 17002 1 988 . 1 1 82 82 MET H H 1 7.635 0.02 . 1 . . . . 82 M H . 17002 1 989 . 1 1 82 82 MET HA H 1 4.034 0.02 . 1 . . . . 82 M HA . 17002 1 990 . 1 1 82 82 MET HB2 H 1 2.085 0.02 . 2 . . . . 82 M QB . 17002 1 991 . 1 1 82 82 MET HB3 H 1 2.085 0.02 . 2 . . . . 82 M QB . 17002 1 992 . 1 1 82 82 MET HE1 H 1 2.001 0.02 . 1 . . . . 82 M QE . 17002 1 993 . 1 1 82 82 MET HE2 H 1 2.001 0.02 . 1 . . . . 82 M QE . 17002 1 994 . 1 1 82 82 MET HE3 H 1 2.001 0.02 . 1 . . . . 82 M QE . 17002 1 995 . 1 1 82 82 MET HG2 H 1 2.626 0.02 . 2 . . . . 82 M HG2 . 17002 1 996 . 1 1 82 82 MET HG3 H 1 2.579 0.02 . 2 . . . . 82 M HG3 . 17002 1 997 . 1 1 82 82 MET C C 13 177.323 0.13 . 1 . . . . 82 M C . 17002 1 998 . 1 1 82 82 MET CA C 13 54.850 0.13 . 1 . . . . 82 M CA . 17002 1 999 . 1 1 82 82 MET CB C 13 32.225 0.13 . 1 . . . . 82 M CB . 17002 1 1000 . 1 1 82 82 MET CE C 13 16.910 0.13 . 1 . . . . 82 M CE . 17002 1 1001 . 1 1 82 82 MET CG C 13 32.209 0.13 . 1 . . . . 82 M CG . 17002 1 1002 . 1 1 82 82 MET N N 15 117.653 0.12 . 1 . . . . 82 M N . 17002 1 1003 . 1 1 83 83 ASP H H 1 7.632 0.02 . 1 . . . . 83 D H . 17002 1 1004 . 1 1 83 83 ASP HA H 1 4.597 0.02 . 1 . . . . 83 D HA . 17002 1 1005 . 1 1 83 83 ASP HB2 H 1 2.650 0.02 . 2 . . . . 83 D HB2 . 17002 1 1006 . 1 1 83 83 ASP HB3 H 1 2.730 0.02 . 2 . . . . 83 D HB3 . 17002 1 1007 . 1 1 83 83 ASP C C 13 176.491 0.13 . 1 . . . . 83 D C . 17002 1 1008 . 1 1 83 83 ASP CA C 13 55.154 0.13 . 1 . . . . 83 D CA . 17002 1 1009 . 1 1 83 83 ASP CB C 13 41.420 0.13 . 1 . . . . 83 D CB . 17002 1 1010 . 1 1 83 83 ASP N N 15 118.431 0.12 . 1 . . . . 83 D N . 17002 1 1011 . 1 1 84 84 GLU H H 1 7.537 0.02 . 1 . . . . 84 E H . 17002 1 1012 . 1 1 84 84 GLU HA H 1 4.229 0.02 . 1 . . . . 84 E HA . 17002 1 1013 . 1 1 84 84 GLU HB2 H 1 2.082 0.02 . 2 . . . . 84 E HB2 . 17002 1 1014 . 1 1 84 84 GLU HB3 H 1 1.852 0.02 . 2 . . . . 84 E HB3 . 17002 1 1015 . 1 1 84 84 GLU HG2 H 1 2.384 0.02 . 2 . . . . 84 E HG2 . 17002 1 1016 . 1 1 84 84 GLU HG3 H 1 2.178 0.02 . 2 . . . . 84 E HG3 . 17002 1 1017 . 1 1 84 84 GLU C C 13 175.600 0.13 . 1 . . . . 84 E C . 17002 1 1018 . 1 1 84 84 GLU CA C 13 56.304 0.13 . 1 . . . . 84 E CA . 17002 1 1019 . 1 1 84 84 GLU CB C 13 30.658 0.13 . 1 . . . . 84 E CB . 17002 1 1020 . 1 1 84 84 GLU CG C 13 36.221 0.13 . 1 . . . . 84 E CG . 17002 1 1021 . 1 1 84 84 GLU N N 15 119.300 0.12 . 1 . . . . 84 E N . 17002 1 1022 . 1 1 85 85 LEU H H 1 7.455 0.02 . 1 . . . . 85 L H . 17002 1 1023 . 1 1 85 85 LEU HA H 1 4.051 0.02 . 1 . . . . 85 L HA . 17002 1 1024 . 1 1 85 85 LEU HB2 H 1 1.595 0.02 . 2 . . . . 85 L HB2 . 17002 1 1025 . 1 1 85 85 LEU HB3 H 1 1.490 0.02 . 2 . . . . 85 L HB3 . 17002 1 1026 . 1 1 85 85 LEU HD11 H 1 0.863 0.02 . 2 . . . . 85 L QD1 . 17002 1 1027 . 1 1 85 85 LEU HD12 H 1 0.863 0.02 . 2 . . . . 85 L QD1 . 17002 1 1028 . 1 1 85 85 LEU HD13 H 1 0.863 0.02 . 2 . . . . 85 L QD1 . 17002 1 1029 . 1 1 85 85 LEU HD21 H 1 0.803 0.02 . 2 . . . . 85 L QD2 . 17002 1 1030 . 1 1 85 85 LEU HD22 H 1 0.803 0.02 . 2 . . . . 85 L QD2 . 17002 1 1031 . 1 1 85 85 LEU HD23 H 1 0.803 0.02 . 2 . . . . 85 L QD2 . 17002 1 1032 . 1 1 85 85 LEU CA C 13 57.076 0.13 . 1 . . . . 85 L CA . 17002 1 1033 . 1 1 85 85 LEU CB C 13 43.361 0.13 . 1 . . . . 85 L CB . 17002 1 1034 . 1 1 85 85 LEU CD1 C 13 25.700 0.13 . 2 . . . . 85 L CD1 . 17002 1 1035 . 1 1 85 85 LEU CD2 C 13 23.720 0.13 . 2 . . . . 85 L CD2 . 17002 1 1036 . 1 1 85 85 LEU CG C 13 27.204 0.13 . 1 . . . . 85 L CG . 17002 1 1037 . 1 1 85 85 LEU N N 15 127.385 0.12 . 1 . . . . 85 L N . 17002 1 stop_ save_