data_18910 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18910 _Entry.Title ; NMR solution structure of the AVR3a11 from Phytophthora Capsici ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-19 _Entry.Accession_date 2012-12-19 _Entry.Last_release_date 2016-08-03 _Entry.Original_release_date 2016-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 James Tolchard . L. . . 18910 2 V. Chambers . S. . . 18910 3 L. Boutemy . S. . . 18910 4 R. Gathercole . L. . . 18910 5 M. Banfield . J. . . 18910 6 T. Blumenschein . M. . . 18910 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18910 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . TolchardGroup . 18910 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AVR3a11 . 18910 'Phytophthora Capsici' . 18910 'Plant Diseases' . 18910 RXLR . 18910 'UNKNOWN FUNCTION' . 18910 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18910 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 205 18910 '15N chemical shifts' 58 18910 '1H chemical shifts' 379 18910 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-03 2012-12-19 update author 'update chemical shifts' 18910 1 . . 2014-01-06 2012-12-19 original author 'original release' 18910 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18910 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR SOLUTION STRUCTURE OF THE AVR3A11 FROM PHYTOPHTHORA CAPSI ; _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 James Tolchard . L. . . 18910 1 2 V. Chambers . S. . . 18910 1 3 L. Boutemy . S. . . 18910 1 4 R. Gathercole . L. . . 18910 1 5 M. Banfield . J. . . 18910 1 6 T. Blumenschein . M. . . 18910 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18910 _Assembly.ID 1 _Assembly.Name 'NMR solution structure of the AVR3a11 from Phytophthora Capsici' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 8258.4707 _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 AVR3A11 1 $AVR3A11 A . yes native no no . . . 18910 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AVR3A11 _Entity.Sf_category entity _Entity.Sf_framecode AVR3A11 _Entity.Entry_ID 18910 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AVR3A11 _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 ; GPGLTDLFKTEKAAVKKMAK AIMADPSKADDVYQKWADKG YTLTQLSDFLKSKTRGKYDR VYNGYMTYRDYV ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8258.4707 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP G1K3S4_PHYCP . G1K3S4 . . . . . . . . . . . . . . 18910 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 . 18910 1 2 . PRO . 18910 1 3 . GLY . 18910 1 4 . LEU . 18910 1 5 . THR . 18910 1 6 . ASP . 18910 1 7 . LEU . 18910 1 8 . PHE . 18910 1 9 . LYS . 18910 1 10 . THR . 18910 1 11 . GLU . 18910 1 12 . LYS . 18910 1 13 . ALA . 18910 1 14 . ALA . 18910 1 15 . VAL . 18910 1 16 . LYS . 18910 1 17 . LYS . 18910 1 18 . MET . 18910 1 19 . ALA . 18910 1 20 . LYS . 18910 1 21 . ALA . 18910 1 22 . ILE . 18910 1 23 . MET . 18910 1 24 . ALA . 18910 1 25 . ASP . 18910 1 26 . PRO . 18910 1 27 . SER . 18910 1 28 . LYS . 18910 1 29 . ALA . 18910 1 30 . ASP . 18910 1 31 . ASP . 18910 1 32 . VAL . 18910 1 33 . TYR . 18910 1 34 . GLN . 18910 1 35 . LYS . 18910 1 36 . TRP . 18910 1 37 . ALA . 18910 1 38 . ASP . 18910 1 39 . LYS . 18910 1 40 . GLY . 18910 1 41 . TYR . 18910 1 42 . THR . 18910 1 43 . LEU . 18910 1 44 . THR . 18910 1 45 . GLN . 18910 1 46 . LEU . 18910 1 47 . SER . 18910 1 48 . ASP . 18910 1 49 . PHE . 18910 1 50 . LEU . 18910 1 51 . LYS . 18910 1 52 . SER . 18910 1 53 . LYS . 18910 1 54 . THR . 18910 1 55 . ARG . 18910 1 56 . GLY . 18910 1 57 . LYS . 18910 1 58 . TYR . 18910 1 59 . ASP . 18910 1 60 . ARG . 18910 1 61 . VAL . 18910 1 62 . TYR . 18910 1 63 . ASN . 18910 1 64 . GLY . 18910 1 65 . TYR . 18910 1 66 . MET . 18910 1 67 . THR . 18910 1 68 . TYR . 18910 1 69 . ARG . 18910 1 70 . ASP . 18910 1 71 . TYR . 18910 1 72 . VAL . 18910 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 18910 1 . PRO 2 2 18910 1 . GLY 3 3 18910 1 . LEU 4 4 18910 1 . THR 5 5 18910 1 . ASP 6 6 18910 1 . LEU 7 7 18910 1 . PHE 8 8 18910 1 . LYS 9 9 18910 1 . THR 10 10 18910 1 . GLU 11 11 18910 1 . LYS 12 12 18910 1 . ALA 13 13 18910 1 . ALA 14 14 18910 1 . VAL 15 15 18910 1 . LYS 16 16 18910 1 . LYS 17 17 18910 1 . MET 18 18 18910 1 . ALA 19 19 18910 1 . LYS 20 20 18910 1 . ALA 21 21 18910 1 . ILE 22 22 18910 1 . MET 23 23 18910 1 . ALA 24 24 18910 1 . ASP 25 25 18910 1 . PRO 26 26 18910 1 . SER 27 27 18910 1 . LYS 28 28 18910 1 . ALA 29 29 18910 1 . ASP 30 30 18910 1 . ASP 31 31 18910 1 . VAL 32 32 18910 1 . TYR 33 33 18910 1 . GLN 34 34 18910 1 . LYS 35 35 18910 1 . TRP 36 36 18910 1 . ALA 37 37 18910 1 . ASP 38 38 18910 1 . LYS 39 39 18910 1 . GLY 40 40 18910 1 . TYR 41 41 18910 1 . THR 42 42 18910 1 . LEU 43 43 18910 1 . THR 44 44 18910 1 . GLN 45 45 18910 1 . LEU 46 46 18910 1 . SER 47 47 18910 1 . ASP 48 48 18910 1 . PHE 49 49 18910 1 . LEU 50 50 18910 1 . LYS 51 51 18910 1 . SER 52 52 18910 1 . LYS 53 53 18910 1 . THR 54 54 18910 1 . ARG 55 55 18910 1 . GLY 56 56 18910 1 . LYS 57 57 18910 1 . TYR 58 58 18910 1 . ASP 59 59 18910 1 . ARG 60 60 18910 1 . VAL 61 61 18910 1 . TYR 62 62 18910 1 . ASN 63 63 18910 1 . GLY 64 64 18910 1 . TYR 65 65 18910 1 . MET 66 66 18910 1 . THR 67 67 18910 1 . TYR 68 68 18910 1 . ARG 69 69 18910 1 . ASP 70 70 18910 1 . TYR 71 71 18910 1 . VAL 72 72 18910 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 18910 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AVR3A11 . 4784 organism . 'Phytophthora capsici' 'Phytophthora capsici' . . Eukaryota . Phytophthora capsici . . . . . . . . . . . . . 18910 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 18910 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AVR3A11 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . POPIN-F . . . 18910 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18910 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'AVR3a11 1mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% water/90% D2O, 200 uM DSS, 0.02% NaN3' _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 AVR3A11 '[U-13C; U-15N]' . . 1 $AVR3A11 . . 1 . . mM . . . . 18910 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 18910 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [8.8], temp [298], pressure [1], ionStrength [150.0]' 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' 150.000 . mM 18910 1 pH 8.800 . pH 18910 1 pressure 1.000 . atm 18910 1 temperature 298.000 . K 18910 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18910 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 18910 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18910 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18910 _Software.ID 2 _Software.Name CNS _Software.Version 1.3 _Software.Details 'STRUCTURES WERE CALCULATED USING THE SCRIPTS FROM THE RECOORD DATABASE' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . 18910 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18910 2 stop_ save_ save_CNS_using_RECOORD_scripts _Software.Sf_category software _Software.Sf_framecode CNS_using_RECOORD_scripts _Software.Entry_ID 18910 _Software.ID 3 _Software.Name CNS_using_RECOORD_scripts _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18910 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18910 3 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18910 _Software.ID 4 _Software.Name ANALYSIS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18910 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18910 4 stop_ save_ save_Cyana _Software.Sf_category software _Software.Sf_framecode Cyana _Software.Entry_ID 18910 _Software.ID 5 _Software.Name CYANA _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18910 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18910 5 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18910 _Software.ID 6 _Software.Name NMRPipe _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18910 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18910 6 stop_ save_ save_UNIO _Software.Sf_category software _Software.Sf_framecode UNIO _Software.Entry_ID 18910 _Software.ID 7 _Software.Name UNIO _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID UNIO . . 18910 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18910 7 stop_ save_ save_Distance_geometry_Simulated_annealing _Method.Sf_category method _Method.Sf_framecode Distance_geometry_Simulated_annealing _Method.Entry_ID 18910 _Method.ID 1 _Method.Derivation_type . _Method.Details 'Distance geometry, Simulated annealing' _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance-800 _NMR_spectrometer.Entry_ID 18910 _NMR_spectrometer.ID 1 _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 18910 _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 Bruker_Avance-800 Bruker Avance . 800 . . . 18910 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 18910 _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 '1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 2 '1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 3 '1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 4 '1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 5 CBCACONH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 6 HNCACB no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 7 CCCONH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 8 H(CCO)NH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 9 '1H-15N TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 10 'Aromatic 1H-13C TROSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 11 hbCBcgcdceHE no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-800 . . . . . . . . . . . . . . . . 18910 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18910 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_Avance-800 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID 1 _NMR_spec_expt.Method_label $Distance_geometry_Simulated_annealing _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18910 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 HDO protons . . . . ppm 0.0 internal indirect 1 . . . . . 18910 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18910 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zgk/ebi/AVR3a11_shifts_4.txt.csh' _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 '1H-15N HSQC' 1 $sample_1 solution 18910 1 2 '1H-13C HSQC' 1 $sample_1 solution 18910 1 3 '1H-15N NOESY' 1 $sample_1 solution 18910 1 4 '1H-13C NOESY' 1 $sample_1 solution 18910 1 5 CBCACONH 1 $sample_1 solution 18910 1 6 HNCACB 1 $sample_1 solution 18910 1 7 CCCONH 1 $sample_1 solution 18910 1 8 H(CCO)NH 1 $sample_1 solution 18910 1 9 '1H-15N TOCSY' 1 $sample_1 solution 18910 1 10 'Aromatic 1H-13C TROSY' 1 $sample_1 solution 18910 1 11 hbCBcgcdceHE 1 $sample_1 solution 18910 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 4 4 LEU HA H 1 4.41 . . 1 . 3 . . 4 LEU HA . 18910 1 2 . 1 1 4 4 LEU HB2 H 1 1.65 . . 1 . 4 . . 4 LEU HB2 . 18910 1 3 . 1 1 4 4 LEU HB3 H 1 1.65 . . 1 . 5 . . 4 LEU HB3 . 18910 1 4 . 1 1 4 4 LEU HG H 1 1.65 . . 1 . 6 . . 4 LEU HG . 18910 1 5 . 1 1 4 4 LEU HD11 H 1 0.95 . . 1 . 8 . . 4 LEU HD11 . 18910 1 6 . 1 1 4 4 LEU HD12 H 1 0.95 . . 1 . 8 . . 4 LEU HD12 . 18910 1 7 . 1 1 4 4 LEU HD13 H 1 0.95 . . 1 . 8 . . 4 LEU HD13 . 18910 1 8 . 1 1 4 4 LEU HD21 H 1 0.95 . . 1 . 7 . . 4 LEU HD21 . 18910 1 9 . 1 1 4 4 LEU HD22 H 1 0.95 . . 1 . 7 . . 4 LEU HD22 . 18910 1 10 . 1 1 4 4 LEU HD23 H 1 0.95 . . 1 . 7 . . 4 LEU HD23 . 18910 1 11 . 1 1 4 4 LEU CA C 13 55.43 0.06 . 1 . 1 . . 4 LEU CA . 18910 1 12 . 1 1 4 4 LEU CB C 13 42.45 0.07 . 1 . 2 . . 4 LEU CB . 18910 1 13 . 1 1 5 5 THR H H 1 7.70 . . 1 . 9 . . 5 THR H . 18910 1 14 . 1 1 5 5 THR HA H 1 4.16 . . 1 . 14 . . 5 THR HA . 18910 1 15 . 1 1 5 5 THR HG21 H 1 1.14 . . 1 . 13 . . 5 THR HG21 . 18910 1 16 . 1 1 5 5 THR HG22 H 1 1.14 . . 1 . 13 . . 5 THR HG22 . 18910 1 17 . 1 1 5 5 THR HG23 H 1 1.14 . . 1 . 13 . . 5 THR HG23 . 18910 1 18 . 1 1 5 5 THR CA C 13 63.01 0.09 . 1 . 12 . . 5 THR CA . 18910 1 19 . 1 1 5 5 THR CB C 13 70.77 . . 1 . 11 . . 5 THR CB . 18910 1 20 . 1 1 5 5 THR N N 15 119.85 0.03 . 1 . 10 . . 5 THR N . 18910 1 21 . 1 1 6 6 ASP HB2 H 1 2.83 . . 1 . 17 . . 6 ASP HB2 . 18910 1 22 . 1 1 6 6 ASP HB3 H 1 2.83 . . 1 . 18 . . 6 ASP HB3 . 18910 1 23 . 1 1 6 6 ASP CA C 13 57.87 0.02 . 1 . 15 . . 6 ASP CA . 18910 1 24 . 1 1 6 6 ASP CB C 13 39.34 0.03 . 1 . 16 . . 6 ASP CB . 18910 1 25 . 1 1 7 7 LEU H H 1 7.60 . . 1 . 19 . . 7 LEU H . 18910 1 26 . 1 1 7 7 LEU HA H 1 3.98 . . 1 . 23 . . 7 LEU HA . 18910 1 27 . 1 1 7 7 LEU HB2 H 1 1.66 . . 2 . 25 . . 7 LEU HB2 . 18910 1 28 . 1 1 7 7 LEU HB3 H 1 1.59 0.01 . 2 . 24 . . 7 LEU HB3 . 18910 1 29 . 1 1 7 7 LEU CA C 13 53.95 0.09 . 1 . 21 . . 7 LEU CA . 18910 1 30 . 1 1 7 7 LEU CB C 13 40.50 0.12 . 1 . 22 . . 7 LEU CB . 18910 1 31 . 1 1 7 7 LEU N N 15 112.38 0.03 . 1 . 20 . . 7 LEU N . 18910 1 32 . 1 1 11 11 GLU HA H 1 3.97 0.01 . 1 . 28 . . 11 GLU HA . 18910 1 33 . 1 1 11 11 GLU HB2 H 1 1.81 . . 2 . 33 . . 11 GLU HB2 . 18910 1 34 . 1 1 11 11 GLU HB3 H 1 1.97 . . 2 . 32 . . 11 GLU HB3 . 18910 1 35 . 1 1 11 11 GLU HG2 H 1 2.23 . . 2 . 30 . . 11 GLU HG2 . 18910 1 36 . 1 1 11 11 GLU HG3 H 1 2.03 . . 2 . 31 . . 11 GLU HG3 . 18910 1 37 . 1 1 11 11 GLU CA C 13 59.64 0.02 . 1 . 27 . . 11 GLU CA . 18910 1 38 . 1 1 11 11 GLU CB C 13 29.52 0.02 . 1 . 26 . . 11 GLU CB . 18910 1 39 . 1 1 11 11 GLU CG C 13 36.61 0.02 . 1 . 29 . . 11 GLU CG . 18910 1 40 . 1 1 12 12 LYS H H 1 8.35 0.01 . 1 . 34 . . 12 LYS H . 18910 1 41 . 1 1 12 12 LYS HA H 1 3.07 0.01 . 1 . 38 . . 12 LYS HA . 18910 1 42 . 1 1 12 12 LYS HB2 H 1 1.71 . . 1 . 43 . . 12 LYS HB2 . 18910 1 43 . 1 1 12 12 LYS HB3 H 1 1.71 . . 1 . 42 . . 12 LYS HB3 . 18910 1 44 . 1 1 12 12 LYS HG2 H 1 1.26 0.01 . 1 . 47 . . 12 LYS HG2 . 18910 1 45 . 1 1 12 12 LYS HG3 H 1 1.26 0.01 . 1 . 46 . . 12 LYS HG3 . 18910 1 46 . 1 1 12 12 LYS HD2 H 1 1.44 . . 1 . 45 . . 12 LYS HD2 . 18910 1 47 . 1 1 12 12 LYS HD3 H 1 1.44 . . 1 . 44 . . 12 LYS HD3 . 18910 1 48 . 1 1 12 12 LYS CA C 13 59.90 0.05 . 1 . 37 . . 12 LYS CA . 18910 1 49 . 1 1 12 12 LYS CB C 13 32.29 0.08 . 1 . 36 . . 12 LYS CB . 18910 1 50 . 1 1 12 12 LYS CG C 13 24.44 0.02 . 1 . 41 . . 12 LYS CG . 18910 1 51 . 1 1 12 12 LYS CD C 13 30.52 . . 1 . 40 . . 12 LYS CD . 18910 1 52 . 1 1 12 12 LYS CE C 13 42.37 . . 1 . 39 . . 12 LYS CE . 18910 1 53 . 1 1 12 12 LYS N N 15 118.97 0.04 . 1 . 35 . . 12 LYS N . 18910 1 54 . 1 1 13 13 ALA H H 1 7.52 0.01 . 1 . 48 . . 13 ALA H . 18910 1 55 . 1 1 13 13 ALA HA H 1 4.04 0.01 . 1 . 52 . . 13 ALA HA . 18910 1 56 . 1 1 13 13 ALA HB1 H 1 1.48 . . 1 . 53 . . 13 ALA HB1 . 18910 1 57 . 1 1 13 13 ALA HB2 H 1 1.48 . . 1 . 53 . . 13 ALA HB2 . 18910 1 58 . 1 1 13 13 ALA HB3 H 1 1.48 . . 1 . 53 . . 13 ALA HB3 . 18910 1 59 . 1 1 13 13 ALA CA C 13 54.93 0.06 . 1 . 50 . . 13 ALA CA . 18910 1 60 . 1 1 13 13 ALA CB C 13 18.06 0.14 . 1 . 51 . . 13 ALA CB . 18910 1 61 . 1 1 13 13 ALA N N 15 118.93 0.03 . 1 . 49 . . 13 ALA N . 18910 1 62 . 1 1 14 14 ALA H H 1 7.65 . . 1 . 54 . . 14 ALA H . 18910 1 63 . 1 1 14 14 ALA HA H 1 4.12 . . 1 . 59 . . 14 ALA HA . 18910 1 64 . 1 1 14 14 ALA HB1 H 1 1.52 . . 1 . 58 . . 14 ALA HB1 . 18910 1 65 . 1 1 14 14 ALA HB2 H 1 1.52 . . 1 . 58 . . 14 ALA HB2 . 18910 1 66 . 1 1 14 14 ALA HB3 H 1 1.52 . . 1 . 58 . . 14 ALA HB3 . 18910 1 67 . 1 1 14 14 ALA CA C 13 55.17 0.06 . 1 . 56 . . 14 ALA CA . 18910 1 68 . 1 1 14 14 ALA CB C 13 18.08 0.06 . 1 . 57 . . 14 ALA CB . 18910 1 69 . 1 1 14 14 ALA N N 15 121.77 0.02 . 1 . 55 . . 14 ALA N . 18910 1 70 . 1 1 15 15 VAL H H 1 8.22 . . 1 . 60 . . 15 VAL H . 18910 1 71 . 1 1 15 15 VAL HA H 1 3.69 . . 1 . 64 . . 15 VAL HA . 18910 1 72 . 1 1 15 15 VAL HB H 1 1.47 0.01 . 1 . 67 . . 15 VAL HB . 18910 1 73 . 1 1 15 15 VAL HG11 H 1 0.29 . . 2 . 69 . . 15 VAL HG11 . 18910 1 74 . 1 1 15 15 VAL HG12 H 1 0.29 . . 2 . 69 . . 15 VAL HG12 . 18910 1 75 . 1 1 15 15 VAL HG13 H 1 0.29 . . 2 . 69 . . 15 VAL HG13 . 18910 1 76 . 1 1 15 15 VAL HG21 H 1 0.28 . . 2 . 68 . . 15 VAL HG21 . 18910 1 77 . 1 1 15 15 VAL HG22 H 1 0.28 . . 2 . 68 . . 15 VAL HG22 . 18910 1 78 . 1 1 15 15 VAL HG23 H 1 0.28 . . 2 . 68 . . 15 VAL HG23 . 18910 1 79 . 1 1 15 15 VAL CA C 13 67.26 0.07 . 1 . 63 . . 15 VAL CA . 18910 1 80 . 1 1 15 15 VAL CB C 13 31.14 0.05 . 1 . 62 . . 15 VAL CB . 18910 1 81 . 1 1 15 15 VAL CG1 C 13 23.38 0.05 . 2 . 65 . . 15 VAL CG1 . 18910 1 82 . 1 1 15 15 VAL CG2 C 13 20.98 0.11 . 2 . 66 . . 15 VAL CG2 . 18910 1 83 . 1 1 15 15 VAL N N 15 121.04 0.03 . 1 . 61 . . 15 VAL N . 18910 1 84 . 1 1 16 16 LYS H H 1 8.37 . . 1 . 70 . . 16 LYS H . 18910 1 85 . 1 1 16 16 LYS HA H 1 3.62 . . 1 . 74 . . 16 LYS HA . 18910 1 86 . 1 1 16 16 LYS HB2 H 1 1.73 0.01 . 1 . 84 . . 16 LYS HB2 . 18910 1 87 . 1 1 16 16 LYS HB3 H 1 1.73 0.01 . 1 . 85 . . 16 LYS HB3 . 18910 1 88 . 1 1 16 16 LYS HG2 H 1 0.97 0.02 . 1 . 78 . . 16 LYS HG2 . 18910 1 89 . 1 1 16 16 LYS HG3 H 1 0.97 0.02 . 1 . 79 . . 16 LYS HG3 . 18910 1 90 . 1 1 16 16 LYS HD2 H 1 1.84 0.01 . 1 . 82 . . 16 LYS HD2 . 18910 1 91 . 1 1 16 16 LYS HD3 H 1 1.84 0.01 . 1 . 83 . . 16 LYS HD3 . 18910 1 92 . 1 1 16 16 LYS HE2 H 1 2.68 0.01 . 1 . 75 . . 16 LYS HE2 . 18910 1 93 . 1 1 16 16 LYS HE3 H 1 2.68 0.01 . 1 . 77 . . 16 LYS HE3 . 18910 1 94 . 1 1 16 16 LYS CA C 13 60.86 0.06 . 1 . 72 . . 16 LYS CA . 18910 1 95 . 1 1 16 16 LYS CB C 13 32.31 0.07 . 1 . 73 . . 16 LYS CB . 18910 1 96 . 1 1 16 16 LYS CG C 13 27.23 0.07 . 1 . 80 . . 16 LYS CG . 18910 1 97 . 1 1 16 16 LYS CD C 13 29.56 0.04 . 1 . 81 . . 16 LYS CD . 18910 1 98 . 1 1 16 16 LYS CE C 13 41.06 0.18 . 1 . 76 . . 16 LYS CE . 18910 1 99 . 1 1 16 16 LYS N N 15 119.44 0.02 . 1 . 71 . . 16 LYS N . 18910 1 100 . 1 1 17 17 LYS H H 1 7.93 0.02 . 1 . 86 . . 17 LYS H . 18910 1 101 . 1 1 17 17 LYS HA H 1 4.00 . . 1 . 90 . . 17 LYS HA . 18910 1 102 . 1 1 17 17 LYS HB2 H 1 2.00 0.01 . 1 . 92 . . 17 LYS HB2 . 18910 1 103 . 1 1 17 17 LYS HB3 H 1 2.00 0.01 . 1 . 91 . . 17 LYS HB3 . 18910 1 104 . 1 1 17 17 LYS HG2 H 1 1.44 0.02 . 1 . 97 . . 17 LYS HG2 . 18910 1 105 . 1 1 17 17 LYS HG3 H 1 1.44 0.02 . 1 . 96 . . 17 LYS HG3 . 18910 1 106 . 1 1 17 17 LYS HD2 H 1 1.65 0.01 . 1 . 99 . . 17 LYS HD2 . 18910 1 107 . 1 1 17 17 LYS HD3 H 1 1.65 0.01 . 1 . 98 . . 17 LYS HD3 . 18910 1 108 . 1 1 17 17 LYS CA C 13 60.25 0.13 . 1 . 88 . . 17 LYS CA . 18910 1 109 . 1 1 17 17 LYS CB C 13 32.54 0.17 . 1 . 89 . . 17 LYS CB . 18910 1 110 . 1 1 17 17 LYS CG C 13 25.31 0.01 . 1 . 93 . . 17 LYS CG . 18910 1 111 . 1 1 17 17 LYS CD C 13 29.52 . . 1 . 94 . . 17 LYS CD . 18910 1 112 . 1 1 17 17 LYS CE C 13 42.06 . . 1 . 95 . . 17 LYS CE . 18910 1 113 . 1 1 17 17 LYS N N 15 119.30 0.05 . 1 . 87 . . 17 LYS N . 18910 1 114 . 1 1 18 18 MET H H 1 7.86 0.01 . 1 . 100 . . 18 MET H . 18910 1 115 . 1 1 18 18 MET HA H 1 4.25 . . 1 . 104 . . 18 MET HA . 18910 1 116 . 1 1 18 18 MET HB2 H 1 2.58 . . 2 . 106 . . 18 MET HB2 . 18910 1 117 . 1 1 18 18 MET HB3 H 1 2.66 . . 2 . 105 . . 18 MET HB3 . 18910 1 118 . 1 1 18 18 MET HG2 H 1 3.03 0.01 . 1 . 109 . . 18 MET HG2 . 18910 1 119 . 1 1 18 18 MET HG3 H 1 3.03 0.01 . 1 . 108 . . 18 MET HG3 . 18910 1 120 . 1 1 18 18 MET CA C 13 58.52 0.04 . 1 . 103 . . 18 MET CA . 18910 1 121 . 1 1 18 18 MET CB C 13 34.29 0.08 . 1 . 102 . . 18 MET CB . 18910 1 122 . 1 1 18 18 MET CG C 13 33.44 0.05 . 1 . 107 . . 18 MET CG . 18910 1 123 . 1 1 18 18 MET N N 15 119.40 0.02 . 1 . 101 . . 18 MET N . 18910 1 124 . 1 1 19 19 ALA H H 1 8.87 . . 1 . 110 . . 19 ALA H . 18910 1 125 . 1 1 19 19 ALA HA H 1 4.21 0.01 . 1 . 114 . . 19 ALA HA . 18910 1 126 . 1 1 19 19 ALA HB1 H 1 1.61 . . 1 . 115 . . 19 ALA HB1 . 18910 1 127 . 1 1 19 19 ALA HB2 H 1 1.61 . . 1 . 115 . . 19 ALA HB2 . 18910 1 128 . 1 1 19 19 ALA HB3 H 1 1.61 . . 1 . 115 . . 19 ALA HB3 . 18910 1 129 . 1 1 19 19 ALA CA C 13 55.40 0.07 . 1 . 113 . . 19 ALA CA . 18910 1 130 . 1 1 19 19 ALA CB C 13 19.77 0.11 . 1 . 112 . . 19 ALA CB . 18910 1 131 . 1 1 19 19 ALA N N 15 122.15 0.04 . 1 . 111 . . 19 ALA N . 18910 1 132 . 1 1 20 20 LYS H H 1 8.57 . . 1 . 116 . . 20 LYS H . 18910 1 133 . 1 1 20 20 LYS HA H 1 4.12 . . 1 . 120 . . 20 LYS HA . 18910 1 134 . 1 1 20 20 LYS HB2 H 1 2.01 0.01 . 1 . 121 . . 20 LYS HB2 . 18910 1 135 . 1 1 20 20 LYS HB3 H 1 2.01 0.01 . 1 . 122 . . 20 LYS HB3 . 18910 1 136 . 1 1 20 20 LYS HG2 H 1 1.69 . . 1 . 125 . . 20 LYS HG2 . 18910 1 137 . 1 1 20 20 LYS HG3 H 1 1.69 . . 1 . 127 . . 20 LYS HG3 . 18910 1 138 . 1 1 20 20 LYS HD2 H 1 1.69 . . 1 . 128 . . 20 LYS HD2 . 18910 1 139 . 1 1 20 20 LYS HD3 H 1 1.69 . . 1 . 126 . . 20 LYS HD3 . 18910 1 140 . 1 1 20 20 LYS CA C 13 60.18 0.05 . 1 . 118 . . 20 LYS CA . 18910 1 141 . 1 1 20 20 LYS CB C 13 32.69 0.07 . 1 . 119 . . 20 LYS CB . 18910 1 142 . 1 1 20 20 LYS CG C 13 26.46 . . 1 . 124 . . 20 LYS CG . 18910 1 143 . 1 1 20 20 LYS CD C 13 30.00 . . 1 . 123 . . 20 LYS CD . 18910 1 144 . 1 1 20 20 LYS N N 15 117.09 0.02 . 1 . 117 . . 20 LYS N . 18910 1 145 . 1 1 21 21 ALA H H 1 7.76 . . 1 . 129 . . 21 ALA H . 18910 1 146 . 1 1 21 21 ALA HA H 1 4.20 . . 1 . 133 . . 21 ALA HA . 18910 1 147 . 1 1 21 21 ALA HB1 H 1 1.55 . . 1 . 134 . . 21 ALA HB1 . 18910 1 148 . 1 1 21 21 ALA HB2 H 1 1.55 . . 1 . 134 . . 21 ALA HB2 . 18910 1 149 . 1 1 21 21 ALA HB3 H 1 1.55 . . 1 . 134 . . 21 ALA HB3 . 18910 1 150 . 1 1 21 21 ALA CA C 13 55.16 0.13 . 1 . 132 . . 21 ALA CA . 18910 1 151 . 1 1 21 21 ALA CB C 13 17.61 0.07 . 1 . 131 . . 21 ALA CB . 18910 1 152 . 1 1 21 21 ALA N N 15 122.84 0.02 . 1 . 130 . . 21 ALA N . 18910 1 153 . 1 1 22 22 ILE H H 1 7.64 . . 1 . 135 . . 22 ILE H . 18910 1 154 . 1 1 22 22 ILE HA H 1 3.79 . . 1 . 139 . . 22 ILE HA . 18910 1 155 . 1 1 22 22 ILE HB H 1 1.89 0.01 . 1 . 140 . . 22 ILE HB . 18910 1 156 . 1 1 22 22 ILE HG12 H 1 0.79 0.01 . 1 . 145 . . 22 ILE HG12 . 18910 1 157 . 1 1 22 22 ILE HG13 H 1 0.79 0.01 . 1 . 144 . . 22 ILE HG13 . 18910 1 158 . 1 1 22 22 ILE HG21 H 1 0.78 . . 1 . 147 . . 22 ILE HG21 . 18910 1 159 . 1 1 22 22 ILE HG22 H 1 0.78 . . 1 . 147 . . 22 ILE HG22 . 18910 1 160 . 1 1 22 22 ILE HG23 H 1 0.78 . . 1 . 147 . . 22 ILE HG23 . 18910 1 161 . 1 1 22 22 ILE HD11 H 1 0.49 0.04 . 1 . 146 . . 22 ILE HD11 . 18910 1 162 . 1 1 22 22 ILE HD12 H 1 0.49 0.04 . 1 . 146 . . 22 ILE HD12 . 18910 1 163 . 1 1 22 22 ILE HD13 H 1 0.49 0.04 . 1 . 146 . . 22 ILE HD13 . 18910 1 164 . 1 1 22 22 ILE CA C 13 63.90 0.12 . 1 . 138 . . 22 ILE CA . 18910 1 165 . 1 1 22 22 ILE CB C 13 37.84 0.08 . 1 . 137 . . 22 ILE CB . 18910 1 166 . 1 1 22 22 ILE CG1 C 13 27.65 . . 1 . 141 . . 22 ILE CG1 . 18910 1 167 . 1 1 22 22 ILE CG2 C 13 18.08 0.05 . 1 . 142 . . 22 ILE CG2 . 18910 1 168 . 1 1 22 22 ILE CD1 C 13 14.70 0.1 . 1 . 143 . . 22 ILE CD1 . 18910 1 169 . 1 1 22 22 ILE N N 15 116.80 0.03 . 1 . 136 . . 22 ILE N . 18910 1 170 . 1 1 23 23 MET H H 1 7.74 . . 1 . 148 . . 23 MET H . 18910 1 171 . 1 1 23 23 MET HA H 1 4.11 . . 1 . 152 . . 23 MET HA . 18910 1 172 . 1 1 23 23 MET HB2 H 1 2.22 . . 1 . 153 . . 23 MET HB2 . 18910 1 173 . 1 1 23 23 MET HB3 H 1 2.22 . . 1 . 154 . . 23 MET HB3 . 18910 1 174 . 1 1 23 23 MET HG2 H 1 2.88 0.01 . 1 . 155 . . 23 MET HG2 . 18910 1 175 . 1 1 23 23 MET HG3 H 1 2.88 0.01 . 1 . 156 . . 23 MET HG3 . 18910 1 176 . 1 1 23 23 MET CA C 13 58.26 0.04 . 1 . 151 . . 23 MET CA . 18910 1 177 . 1 1 23 23 MET CB C 13 32.46 0.1 . 1 . 150 . . 23 MET CB . 18910 1 178 . 1 1 23 23 MET CG C 13 32.56 0.01 . 1 . 157 . . 23 MET CG . 18910 1 179 . 1 1 23 23 MET N N 15 118.03 0.02 . 1 . 149 . . 23 MET N . 18910 1 180 . 1 1 24 24 ALA H H 1 7.46 . . 1 . 158 . . 24 ALA H . 18910 1 181 . 1 1 24 24 ALA HA H 1 4.31 . . 1 . 162 . . 24 ALA HA . 18910 1 182 . 1 1 24 24 ALA HB1 H 1 1.48 . . 1 . 163 . . 24 ALA HB1 . 18910 1 183 . 1 1 24 24 ALA HB2 H 1 1.48 . . 1 . 163 . . 24 ALA HB2 . 18910 1 184 . 1 1 24 24 ALA HB3 H 1 1.48 . . 1 . 163 . . 24 ALA HB3 . 18910 1 185 . 1 1 24 24 ALA CA C 13 53.49 0.06 . 1 . 160 . . 24 ALA CA . 18910 1 186 . 1 1 24 24 ALA CB C 13 19.19 0.08 . 1 . 161 . . 24 ALA CB . 18910 1 187 . 1 1 24 24 ALA N N 15 119.07 0.04 . 1 . 159 . . 24 ALA N . 18910 1 188 . 1 1 25 25 ASP H H 1 7.66 . . 1 . 164 . . 25 ASP H . 18910 1 189 . 1 1 25 25 ASP HA H 1 4.95 . . 1 . 168 . . 25 ASP HA . 18910 1 190 . 1 1 25 25 ASP HB2 H 1 2.87 . . 2 . 169 . . 25 ASP HB2 . 18910 1 191 . 1 1 25 25 ASP HB3 H 1 2.53 . . 2 . 170 . . 25 ASP HB3 . 18910 1 192 . 1 1 25 25 ASP CA C 13 51.07 0.03 . 1 . 166 . . 25 ASP CA . 18910 1 193 . 1 1 25 25 ASP CB C 13 40.96 0.17 . 1 . 167 . . 25 ASP CB . 18910 1 194 . 1 1 25 25 ASP N N 15 115.23 0.01 . 1 . 165 . . 25 ASP N . 18910 1 195 . 1 1 26 26 PRO HA H 1 4.52 . . 1 . 175 . . 26 PRO HA . 18910 1 196 . 1 1 26 26 PRO HB2 H 1 2.05 0.02 . 2 . 177 . . 26 PRO HB2 . 18910 1 197 . 1 1 26 26 PRO HB3 H 1 2.48 . . 2 . 176 . . 26 PRO HB3 . 18910 1 198 . 1 1 26 26 PRO CA C 13 64.29 . . 1 . 171 . . 26 PRO CA . 18910 1 199 . 1 1 26 26 PRO CB C 13 32.06 0.14 . 1 . 172 . . 26 PRO CB . 18910 1 200 . 1 1 26 26 PRO CG C 13 26.87 . . 1 . 173 . . 26 PRO CG . 18910 1 201 . 1 1 26 26 PRO CD C 13 50.56 . . 1 . 174 . . 26 PRO CD . 18910 1 202 . 1 1 27 27 SER H H 1 8.12 0.01 . 1 . 178 . . 27 SER H . 18910 1 203 . 1 1 27 27 SER HA H 1 4.33 0.01 . 1 . 182 . . 27 SER HA . 18910 1 204 . 1 1 27 27 SER HB2 H 1 3.96 . . 2 . 184 . . 27 SER HB2 . 18910 1 205 . 1 1 27 27 SER HB3 H 1 4.03 . . 2 . 183 . . 27 SER HB3 . 18910 1 206 . 1 1 27 27 SER CA C 13 61.35 0.02 . 1 . 181 . . 27 SER CA . 18910 1 207 . 1 1 27 27 SER CB C 13 62.71 0.11 . 1 . 180 . . 27 SER CB . 18910 1 208 . 1 1 27 27 SER N N 15 115.03 0.02 . 1 . 179 . . 27 SER N . 18910 1 209 . 1 1 28 28 LYS H H 1 7.88 . . 1 . 185 . . 28 LYS H . 18910 1 210 . 1 1 28 28 LYS HA H 1 4.31 . . 1 . 189 . . 28 LYS HA . 18910 1 211 . 1 1 28 28 LYS HB2 H 1 1.90 0.01 . 1 . 190 . . 28 LYS HB2 . 18910 1 212 . 1 1 28 28 LYS HB3 H 1 1.90 0.01 . 1 . 191 . . 28 LYS HB3 . 18910 1 213 . 1 1 28 28 LYS HG2 H 1 1.39 . . 1 . 195 . . 28 LYS HG2 . 18910 1 214 . 1 1 28 28 LYS HG3 H 1 1.39 . . 1 . 194 . . 28 LYS HG3 . 18910 1 215 . 1 1 28 28 LYS HD2 H 1 1.62 . . 1 . 193 . . 28 LYS HD2 . 18910 1 216 . 1 1 28 28 LYS HD3 H 1 1.62 . . 1 . 192 . . 28 LYS HD3 . 18910 1 217 . 1 1 28 28 LYS CA C 13 56.09 0.11 . 1 . 188 . . 28 LYS CA . 18910 1 218 . 1 1 28 28 LYS CB C 13 32.79 0.11 . 1 . 187 . . 28 LYS CB . 18910 1 219 . 1 1 28 28 LYS N N 15 121.50 0.02 . 1 . 186 . . 28 LYS N . 18910 1 220 . 1 1 29 29 ALA H H 1 7.28 . . 1 . 196 . . 29 ALA H . 18910 1 221 . 1 1 29 29 ALA HA H 1 3.13 0.01 . 1 . 201 . . 29 ALA HA . 18910 1 222 . 1 1 29 29 ALA HB1 H 1 1.20 . . 1 . 200 . . 29 ALA HB1 . 18910 1 223 . 1 1 29 29 ALA HB2 H 1 1.20 . . 1 . 200 . . 29 ALA HB2 . 18910 1 224 . 1 1 29 29 ALA HB3 H 1 1.20 . . 1 . 200 . . 29 ALA HB3 . 18910 1 225 . 1 1 29 29 ALA CA C 13 55.86 0.03 . 1 . 199 . . 29 ALA CA . 18910 1 226 . 1 1 29 29 ALA CB C 13 18.70 0.07 . 1 . 198 . . 29 ALA CB . 18910 1 227 . 1 1 29 29 ALA N N 15 120.39 0.03 . 1 . 197 . . 29 ALA N . 18910 1 228 . 1 1 30 30 ASP H H 1 8.14 . . 1 . 202 . . 30 ASP H . 18910 1 229 . 1 1 30 30 ASP HA H 1 4.05 . . 1 . 206 . . 30 ASP HA . 18910 1 230 . 1 1 30 30 ASP HB2 H 1 2.69 0.02 . 2 . 207 . . 30 ASP HB2 . 18910 1 231 . 1 1 30 30 ASP HB3 H 1 2.66 . . 2 . 208 . . 30 ASP HB3 . 18910 1 232 . 1 1 30 30 ASP CA C 13 58.05 0.08 . 1 . 204 . . 30 ASP CA . 18910 1 233 . 1 1 30 30 ASP CB C 13 40.00 0.05 . 1 . 205 . . 30 ASP CB . 18910 1 234 . 1 1 30 30 ASP N N 15 115.04 0.06 . 1 . 203 . . 30 ASP N . 18910 1 235 . 1 1 31 31 ASP H H 1 7.68 . . 1 . 209 . . 31 ASP H . 18910 1 236 . 1 1 31 31 ASP HA H 1 4.24 . . 1 . 213 . . 31 ASP HA . 18910 1 237 . 1 1 31 31 ASP HB2 H 1 2.61 . . 2 . 214 . . 31 ASP HB2 . 18910 1 238 . 1 1 31 31 ASP HB3 H 1 2.51 . . 2 . 215 . . 31 ASP HB3 . 18910 1 239 . 1 1 31 31 ASP CA C 13 57.04 0.02 . 1 . 212 . . 31 ASP CA . 18910 1 240 . 1 1 31 31 ASP CB C 13 41.38 0.04 . 1 . 211 . . 31 ASP CB . 18910 1 241 . 1 1 31 31 ASP N N 15 118.15 0.01 . 1 . 210 . . 31 ASP N . 18910 1 242 . 1 1 32 32 VAL H H 1 7.14 . . 1 . 216 . . 32 VAL H . 18910 1 243 . 1 1 32 32 VAL HA H 1 3.06 . . 1 . 221 . . 32 VAL HA . 18910 1 244 . 1 1 32 32 VAL HB H 1 1.26 0.01 . 1 . 220 . . 32 VAL HB . 18910 1 245 . 1 1 32 32 VAL HG11 H 1 0.69 0.01 . 2 . 222 . . 32 VAL HG11 . 18910 1 246 . 1 1 32 32 VAL HG12 H 1 0.69 0.01 . 2 . 222 . . 32 VAL HG12 . 18910 1 247 . 1 1 32 32 VAL HG13 H 1 0.69 0.01 . 2 . 222 . . 32 VAL HG13 . 18910 1 248 . 1 1 32 32 VAL HG21 H 1 -0.50 . . 2 . 223 . . 32 VAL HG21 . 18910 1 249 . 1 1 32 32 VAL HG22 H 1 -0.50 . . 2 . 223 . . 32 VAL HG22 . 18910 1 250 . 1 1 32 32 VAL HG23 H 1 -0.50 . . 2 . 223 . . 32 VAL HG23 . 18910 1 251 . 1 1 32 32 VAL CA C 13 66.32 0.05 . 1 . 218 . . 32 VAL CA . 18910 1 252 . 1 1 32 32 VAL CB C 13 31.02 0.04 . 1 . 219 . . 32 VAL CB . 18910 1 253 . 1 1 32 32 VAL CG1 C 13 22.73 0.07 . 2 . 224 . . 32 VAL CG1 . 18910 1 254 . 1 1 32 32 VAL CG2 C 13 21.27 0.06 . 2 . 225 . . 32 VAL CG2 . 18910 1 255 . 1 1 32 32 VAL N N 15 120.15 0.02 . 1 . 217 . . 32 VAL N . 18910 1 256 . 1 1 33 33 TYR H H 1 8.38 . . 1 . 226 . . 33 TYR H . 18910 1 257 . 1 1 33 33 TYR HA H 1 4.16 0.01 . 1 . 230 . . 33 TYR HA . 18910 1 258 . 1 1 33 33 TYR HB2 H 1 2.06 0.01 . 2 . 232 . . 33 TYR HB2 . 18910 1 259 . 1 1 33 33 TYR HB3 H 1 2.37 . . 2 . 231 . . 33 TYR HB3 . 18910 1 260 . 1 1 33 33 TYR HD1 H 1 6.67 . . 3 . 239 . . 33 TYR HD1 . 18910 1 261 . 1 1 33 33 TYR HD2 H 1 6.67 . . 3 . 240 . . 33 TYR HD2 . 18910 1 262 . 1 1 33 33 TYR HE1 H 1 6.73 . . 3 . 235 . . 33 TYR HE1 . 18910 1 263 . 1 1 33 33 TYR HE2 H 1 6.73 . . 3 . 236 . . 33 TYR HE2 . 18910 1 264 . 1 1 33 33 TYR CA C 13 57.42 0.06 . 1 . 228 . . 33 TYR CA . 18910 1 265 . 1 1 33 33 TYR CB C 13 34.73 0.07 . 1 . 229 . . 33 TYR CB . 18910 1 266 . 1 1 33 33 TYR CD1 C 13 131.59 . . 3 . 233 . . 33 TYR CD1 . 18910 1 267 . 1 1 33 33 TYR CD2 C 13 131.59 . . 3 . 234 . . 33 TYR CD2 . 18910 1 268 . 1 1 33 33 TYR CE1 C 13 119.37 . . 3 . 237 . . 33 TYR CE1 . 18910 1 269 . 1 1 33 33 TYR CE2 C 13 119.37 . . 3 . 238 . . 33 TYR CE2 . 18910 1 270 . 1 1 33 33 TYR N N 15 117.79 0.02 . 1 . 227 . . 33 TYR N . 18910 1 271 . 1 1 34 34 GLN H H 1 7.91 . . 1 . 241 . . 34 GLN H . 18910 1 272 . 1 1 34 34 GLN HA H 1 4.13 . . 1 . 246 . . 34 GLN HA . 18910 1 273 . 1 1 34 34 GLN HB2 H 1 2.41 . . 2 . 248 . . 34 GLN HB2 . 18910 1 274 . 1 1 34 34 GLN HB3 H 1 2.15 0.01 . 2 . 247 . . 34 GLN HB3 . 18910 1 275 . 1 1 34 34 GLN HG2 H 1 2.49 . . 1 . 249 . . 34 GLN HG2 . 18910 1 276 . 1 1 34 34 GLN HG3 H 1 2.49 . . 1 . 250 . . 34 GLN HG3 . 18910 1 277 . 1 1 34 34 GLN HE21 H 1 7.80 . . 1 . 251 . . 34 GLN HE21 . 18910 1 278 . 1 1 34 34 GLN HE22 H 1 6.91 . . 1 . 253 . . 34 GLN HE22 . 18910 1 279 . 1 1 34 34 GLN CA C 13 59.07 0.03 . 1 . 243 . . 34 GLN CA . 18910 1 280 . 1 1 34 34 GLN CB C 13 28.28 0.02 . 1 . 244 . . 34 GLN CB . 18910 1 281 . 1 1 34 34 GLN CG C 13 33.88 0.08 . 1 . 245 . . 34 GLN CG . 18910 1 282 . 1 1 34 34 GLN N N 15 117.78 0.02 . 1 . 242 . . 34 GLN N . 18910 1 283 . 1 1 34 34 GLN NE2 N 15 115.22 . . 1 . 252 . . 34 GLN NE2 . 18910 1 284 . 1 1 35 35 LYS H H 1 7.42 . . 1 . 254 . . 35 LYS H . 18910 1 285 . 1 1 35 35 LYS HA H 1 4.16 . . 1 . 258 . . 35 LYS HA . 18910 1 286 . 1 1 35 35 LYS HB2 H 1 1.87 . . 2 . 260 . . 35 LYS HB2 . 18910 1 287 . 1 1 35 35 LYS HB3 H 1 1.99 . . 2 . 261 . . 35 LYS HB3 . 18910 1 288 . 1 1 35 35 LYS HD2 H 1 1.53 0.01 . 1 . 266 . . 35 LYS HD2 . 18910 1 289 . 1 1 35 35 LYS HD3 H 1 1.53 0.01 . 1 . 267 . . 35 LYS HD3 . 18910 1 290 . 1 1 35 35 LYS HE2 H 1 2.98 . . 1 . 263 . . 35 LYS HE2 . 18910 1 291 . 1 1 35 35 LYS HE3 H 1 2.98 . . 1 . 262 . . 35 LYS HE3 . 18910 1 292 . 1 1 35 35 LYS CA C 13 59.54 0.1 . 1 . 256 . . 35 LYS CA . 18910 1 293 . 1 1 35 35 LYS CB C 13 31.87 0.07 . 1 . 257 . . 35 LYS CB . 18910 1 294 . 1 1 35 35 LYS CG C 13 25.63 . . 1 . 265 . . 35 LYS CG . 18910 1 295 . 1 1 35 35 LYS CD C 13 28.98 0.08 . 1 . 264 . . 35 LYS CD . 18910 1 296 . 1 1 35 35 LYS CE C 13 42.19 0.04 . 1 . 259 . . 35 LYS CE . 18910 1 297 . 1 1 35 35 LYS N N 15 120.03 0.02 . 1 . 255 . . 35 LYS N . 18910 1 298 . 1 1 36 36 TRP H H 1 8.59 . . 1 . 270 . . 36 TRP H . 18910 1 299 . 1 1 36 36 TRP HA H 1 4.42 . . 1 . 274 . . 36 TRP HA . 18910 1 300 . 1 1 36 36 TRP HB2 H 1 3.61 0.01 . 2 . 275 . . 36 TRP HB2 . 18910 1 301 . 1 1 36 36 TRP HB3 H 1 2.95 0.01 . 2 . 276 . . 36 TRP HB3 . 18910 1 302 . 1 1 36 36 TRP HD1 H 1 6.91 . . 1 . 281 . . 36 TRP HD1 . 18910 1 303 . 1 1 36 36 TRP HE1 H 1 9.62 . . 1 . 268 . . 36 TRP HE1 . 18910 1 304 . 1 1 36 36 TRP HZ2 H 1 7.42 0.01 . 1 . 277 . . 36 TRP HZ2 . 18910 1 305 . 1 1 36 36 TRP HZ3 H 1 6.78 . . 1 . 278 . . 36 TRP HZ3 . 18910 1 306 . 1 1 36 36 TRP CA C 13 58.04 0.09 . 1 . 272 . . 36 TRP CA . 18910 1 307 . 1 1 36 36 TRP CB C 13 29.46 0.09 . 1 . 273 . . 36 TRP CB . 18910 1 308 . 1 1 36 36 TRP CD1 C 13 123.66 . . 1 . 282 . . 36 TRP CD1 . 18910 1 309 . 1 1 36 36 TRP CZ2 C 13 115.02 . . 1 . 280 . . 36 TRP CZ2 . 18910 1 310 . 1 1 36 36 TRP CZ3 C 13 122.95 . . 1 . 279 . . 36 TRP CZ3 . 18910 1 311 . 1 1 36 36 TRP N N 15 121.77 0.03 . 1 . 271 . . 36 TRP N . 18910 1 312 . 1 1 36 36 TRP NE1 N 15 125.19 0.01 . 1 . 269 . . 36 TRP NE1 . 18910 1 313 . 1 1 37 37 ALA H H 1 9.12 . . 1 . 283 . . 37 ALA H . 18910 1 314 . 1 1 37 37 ALA HA H 1 4.48 0.01 . 1 . 288 . . 37 ALA HA . 18910 1 315 . 1 1 37 37 ALA HB1 H 1 1.81 . . 1 . 287 . . 37 ALA HB1 . 18910 1 316 . 1 1 37 37 ALA HB2 H 1 1.81 . . 1 . 287 . . 37 ALA HB2 . 18910 1 317 . 1 1 37 37 ALA HB3 H 1 1.81 . . 1 . 287 . . 37 ALA HB3 . 18910 1 318 . 1 1 37 37 ALA CA C 13 55.48 0.05 . 1 . 286 . . 37 ALA CA . 18910 1 319 . 1 1 37 37 ALA CB C 13 18.04 0.04 . 1 . 285 . . 37 ALA CB . 18910 1 320 . 1 1 37 37 ALA N N 15 123.89 0.01 . 1 . 284 . . 37 ALA N . 18910 1 321 . 1 1 38 38 ASP H H 1 8.86 . . 1 . 289 . . 38 ASP H . 18910 1 322 . 1 1 38 38 ASP HA H 1 4.46 0.01 . 1 . 293 . . 38 ASP HA . 18910 1 323 . 1 1 38 38 ASP HB2 H 1 2.94 0.01 . 2 . 294 . . 38 ASP HB2 . 18910 1 324 . 1 1 38 38 ASP HB3 H 1 2.72 0.01 . 2 . 295 . . 38 ASP HB3 . 18910 1 325 . 1 1 38 38 ASP CA C 13 57.25 0.02 . 1 . 291 . . 38 ASP CA . 18910 1 326 . 1 1 38 38 ASP CB C 13 40.53 0.04 . 1 . 292 . . 38 ASP CB . 18910 1 327 . 1 1 38 38 ASP N N 15 121.84 0.04 . 1 . 290 . . 38 ASP N . 18910 1 328 . 1 1 39 39 LYS H H 1 7.66 . . 1 . 296 . . 39 LYS H . 18910 1 329 . 1 1 39 39 LYS HA H 1 4.06 . . 1 . 300 . . 39 LYS HA . 18910 1 330 . 1 1 39 39 LYS HB2 H 1 1.37 . . 2 . 301 . . 39 LYS HB2 . 18910 1 331 . 1 1 39 39 LYS HB3 H 1 1.25 . . 2 . 302 . . 39 LYS HB3 . 18910 1 332 . 1 1 39 39 LYS HG2 H 1 1.36 . . 1 . 308 . . 39 LYS HG2 . 18910 1 333 . 1 1 39 39 LYS HG3 H 1 1.36 . . 1 . 309 . . 39 LYS HG3 . 18910 1 334 . 1 1 39 39 LYS HE2 H 1 2.97 . . 1 . 304 . . 39 LYS HE2 . 18910 1 335 . 1 1 39 39 LYS HE3 H 1 2.97 . . 1 . 305 . . 39 LYS HE3 . 18910 1 336 . 1 1 39 39 LYS CA C 13 56.66 0.17 . 1 . 299 . . 39 LYS CA . 18910 1 337 . 1 1 39 39 LYS CB C 13 32.10 0.07 . 1 . 298 . . 39 LYS CB . 18910 1 338 . 1 1 39 39 LYS CG C 13 25.20 0.06 . 1 . 306 . . 39 LYS CG . 18910 1 339 . 1 1 39 39 LYS CD C 13 28.68 . . 1 . 307 . . 39 LYS CD . 18910 1 340 . 1 1 39 39 LYS CE C 13 42.21 0.05 . 1 . 303 . . 39 LYS CE . 18910 1 341 . 1 1 39 39 LYS N N 15 118.81 0.04 . 1 . 297 . . 39 LYS N . 18910 1 342 . 1 1 40 40 GLY H H 1 7.93 . . 1 . 310 . . 40 GLY H . 18910 1 343 . 1 1 40 40 GLY HA2 H 1 4.13 . . 2 . 313 . . 40 GLY HA2 . 18910 1 344 . 1 1 40 40 GLY HA3 H 1 3.82 . . 2 . 314 . . 40 GLY HA3 . 18910 1 345 . 1 1 40 40 GLY CA C 13 45.29 0.02 . 1 . 312 . . 40 GLY CA . 18910 1 346 . 1 1 40 40 GLY N N 15 107.28 0.03 . 1 . 311 . . 40 GLY N . 18910 1 347 . 1 1 41 41 TYR H H 1 7.44 . . 1 . 315 . . 41 TYR H . 18910 1 348 . 1 1 41 41 TYR HA H 1 5.18 . . 1 . 319 . . 41 TYR HA . 18910 1 349 . 1 1 41 41 TYR HB2 H 1 2.69 . . 2 . 321 . . 41 TYR HB2 . 18910 1 350 . 1 1 41 41 TYR HB3 H 1 2.81 . . 2 . 320 . . 41 TYR HB3 . 18910 1 351 . 1 1 41 41 TYR HD1 H 1 6.71 . . 3 . 324 . . 41 TYR HD1 . 18910 1 352 . 1 1 41 41 TYR HD2 H 1 6.71 . . 3 . 325 . . 41 TYR HD2 . 18910 1 353 . 1 1 41 41 TYR HE1 H 1 6.58 . . 3 . 326 . . 41 TYR HE1 . 18910 1 354 . 1 1 41 41 TYR HE2 H 1 6.58 . . 3 . 327 . . 41 TYR HE2 . 18910 1 355 . 1 1 41 41 TYR CA C 13 55.72 0.05 . 1 . 317 . . 41 TYR CA . 18910 1 356 . 1 1 41 41 TYR CB C 13 36.58 0.06 . 1 . 318 . . 41 TYR CB . 18910 1 357 . 1 1 41 41 TYR CD1 C 13 131.25 . . 3 . 322 . . 41 TYR CD1 . 18910 1 358 . 1 1 41 41 TYR CD2 C 13 131.25 . . 3 . 323 . . 41 TYR CD2 . 18910 1 359 . 1 1 41 41 TYR CE1 C 13 118.72 . . 3 . 328 . . 41 TYR CE1 . 18910 1 360 . 1 1 41 41 TYR CE2 C 13 118.72 . . 3 . 329 . . 41 TYR CE2 . 18910 1 361 . 1 1 41 41 TYR N N 15 117.90 0.04 . 1 . 316 . . 41 TYR N . 18910 1 362 . 1 1 42 42 THR H H 1 8.82 . . 1 . 330 . . 42 THR H . 18910 1 363 . 1 1 42 42 THR HA H 1 4.66 0.01 . 1 . 334 . . 42 THR HA . 18910 1 364 . 1 1 42 42 THR HB H 1 4.87 . . 1 . 335 . . 42 THR HB . 18910 1 365 . 1 1 42 42 THR CA C 13 59.94 0.04 . 1 . 332 . . 42 THR CA . 18910 1 366 . 1 1 42 42 THR CB C 13 71.34 0.08 . 1 . 333 . . 42 THR CB . 18910 1 367 . 1 1 42 42 THR N N 15 116.98 0.04 . 1 . 331 . . 42 THR N . 18910 1 368 . 1 1 43 43 LEU HD11 H 1 0.72 . . 2 . 336 . . 43 LEU HD11 . 18910 1 369 . 1 1 43 43 LEU HD12 H 1 0.72 . . 2 . 336 . . 43 LEU HD12 . 18910 1 370 . 1 1 43 43 LEU HD13 H 1 0.72 . . 2 . 336 . . 43 LEU HD13 . 18910 1 371 . 1 1 43 43 LEU HD21 H 1 0.86 . . 2 . 338 . . 43 LEU HD21 . 18910 1 372 . 1 1 43 43 LEU HD22 H 1 0.86 . . 2 . 338 . . 43 LEU HD22 . 18910 1 373 . 1 1 43 43 LEU HD23 H 1 0.86 . . 2 . 338 . . 43 LEU HD23 . 18910 1 374 . 1 1 43 43 LEU CD1 C 13 22.97 0.02 . 2 . 337 . . 43 LEU CD1 . 18910 1 375 . 1 1 43 43 LEU CD2 C 13 25.30 0.04 . 2 . 339 . . 43 LEU CD2 . 18910 1 376 . 1 1 44 44 THR HB H 1 4.01 . . 1 . 344 . . 44 THR HB . 18910 1 377 . 1 1 44 44 THR HG21 H 1 1.19 . . 1 . 343 . . 44 THR HG21 . 18910 1 378 . 1 1 44 44 THR HG22 H 1 1.19 . . 1 . 343 . . 44 THR HG22 . 18910 1 379 . 1 1 44 44 THR HG23 H 1 1.19 . . 1 . 343 . . 44 THR HG23 . 18910 1 380 . 1 1 44 44 THR CA C 13 65.99 0.01 . 1 . 340 . . 44 THR CA . 18910 1 381 . 1 1 44 44 THR CB C 13 68.46 0.11 . 1 . 341 . . 44 THR CB . 18910 1 382 . 1 1 44 44 THR CG2 C 13 21.85 0.04 . 1 . 342 . . 44 THR CG2 . 18910 1 383 . 1 1 45 45 GLN H H 1 7.54 0.01 . 1 . 345 . . 45 GLN H . 18910 1 384 . 1 1 45 45 GLN HA H 1 3.72 . . 1 . 350 . . 45 GLN HA . 18910 1 385 . 1 1 45 45 GLN HB2 H 1 2.05 0.01 . 2 . 352 . . 45 GLN HB2 . 18910 1 386 . 1 1 45 45 GLN HB3 H 1 1.38 . . 2 . 351 . . 45 GLN HB3 . 18910 1 387 . 1 1 45 45 GLN HG2 H 1 2.15 . . 2 . 354 . . 45 GLN HG2 . 18910 1 388 . 1 1 45 45 GLN HG3 H 1 2.00 . . 2 . 353 . . 45 GLN HG3 . 18910 1 389 . 1 1 45 45 GLN HE21 H 1 6.94 . . 1 . 355 . . 45 GLN HE21 . 18910 1 390 . 1 1 45 45 GLN HE22 H 1 7.33 . . 1 . 357 . . 45 GLN HE22 . 18910 1 391 . 1 1 45 45 GLN CA C 13 58.56 0.05 . 1 . 347 . . 45 GLN CA . 18910 1 392 . 1 1 45 45 GLN CB C 13 29.11 0.05 . 1 . 348 . . 45 GLN CB . 18910 1 393 . 1 1 45 45 GLN CG C 13 34.64 0.05 . 1 . 349 . . 45 GLN CG . 18910 1 394 . 1 1 45 45 GLN N N 15 121.37 0.04 . 1 . 346 . . 45 GLN N . 18910 1 395 . 1 1 45 45 GLN NE2 N 15 110.96 . . 1 . 356 . . 45 GLN NE2 . 18910 1 396 . 1 1 46 46 LEU H H 1 8.31 . . 1 . 358 . . 46 LEU H . 18910 1 397 . 1 1 46 46 LEU HA H 1 3.67 . . 1 . 362 . . 46 LEU HA . 18910 1 398 . 1 1 46 46 LEU HB2 H 1 1.40 0.01 . 2 . 364 . . 46 LEU HB2 . 18910 1 399 . 1 1 46 46 LEU HB3 H 1 1.66 0.01 . 2 . 363 . . 46 LEU HB3 . 18910 1 400 . 1 1 46 46 LEU HG H 1 1.39 . . 1 . 370 . . 46 LEU HG . 18910 1 401 . 1 1 46 46 LEU HD11 H 1 -0.05 . . 2 . 369 . . 46 LEU HD11 . 18910 1 402 . 1 1 46 46 LEU HD12 H 1 -0.05 . . 2 . 369 . . 46 LEU HD12 . 18910 1 403 . 1 1 46 46 LEU HD13 H 1 -0.05 . . 2 . 369 . . 46 LEU HD13 . 18910 1 404 . 1 1 46 46 LEU HD21 H 1 0.37 . . 2 . 367 . . 46 LEU HD21 . 18910 1 405 . 1 1 46 46 LEU HD22 H 1 0.37 . . 2 . 367 . . 46 LEU HD22 . 18910 1 406 . 1 1 46 46 LEU HD23 H 1 0.37 . . 2 . 367 . . 46 LEU HD23 . 18910 1 407 . 1 1 46 46 LEU CA C 13 57.78 0.04 . 1 . 361 . . 46 LEU CA . 18910 1 408 . 1 1 46 46 LEU CB C 13 41.88 0.05 . 1 . 360 . . 46 LEU CB . 18910 1 409 . 1 1 46 46 LEU CG C 13 26.90 0.04 . 1 . 365 . . 46 LEU CG . 18910 1 410 . 1 1 46 46 LEU CD1 C 13 24.01 0.04 . 2 . 368 . . 46 LEU CD1 . 18910 1 411 . 1 1 46 46 LEU CD2 C 13 25.49 0.07 . 2 . 366 . . 46 LEU CD2 . 18910 1 412 . 1 1 46 46 LEU N N 15 118.48 0.01 . 1 . 359 . . 46 LEU N . 18910 1 413 . 1 1 47 47 SER H H 1 8.33 . . 1 . 371 . . 47 SER H . 18910 1 414 . 1 1 47 47 SER HA H 1 3.85 0.01 . 1 . 375 . . 47 SER HA . 18910 1 415 . 1 1 47 47 SER HB2 H 1 3.86 . . 1 . 377 . . 47 SER HB2 . 18910 1 416 . 1 1 47 47 SER HB3 H 1 3.86 . . 1 . 376 . . 47 SER HB3 . 18910 1 417 . 1 1 47 47 SER CA C 13 61.42 0.04 . 1 . 373 . . 47 SER CA . 18910 1 418 . 1 1 47 47 SER CB C 13 62.47 0.11 . 1 . 374 . . 47 SER CB . 18910 1 419 . 1 1 47 47 SER N N 15 112.52 0.03 . 1 . 372 . . 47 SER N . 18910 1 420 . 1 1 48 48 ASP H H 1 7.28 . . 1 . 378 . . 48 ASP H . 18910 1 421 . 1 1 48 48 ASP HA H 1 4.45 . . 1 . 382 . . 48 ASP HA . 18910 1 422 . 1 1 48 48 ASP HB2 H 1 2.54 0.01 . 2 . 383 . . 48 ASP HB2 . 18910 1 423 . 1 1 48 48 ASP HB3 H 1 2.49 0.02 . 2 . 384 . . 48 ASP HB3 . 18910 1 424 . 1 1 48 48 ASP CA C 13 57.10 0.05 . 1 . 380 . . 48 ASP CA . 18910 1 425 . 1 1 48 48 ASP CB C 13 40.61 0.03 . 1 . 381 . . 48 ASP CB . 18910 1 426 . 1 1 48 48 ASP N N 15 119.84 0.01 . 1 . 379 . . 48 ASP N . 18910 1 427 . 1 1 49 49 PHE H H 1 8.09 . . 1 . 385 . . 49 PHE H . 18910 1 428 . 1 1 49 49 PHE HA H 1 4.43 . . 1 . 389 . . 49 PHE HA . 18910 1 429 . 1 1 49 49 PHE HB2 H 1 2.84 . . 1 . 391 . . 49 PHE HB2 . 18910 1 430 . 1 1 49 49 PHE HB3 H 1 2.84 . . 1 . 390 . . 49 PHE HB3 . 18910 1 431 . 1 1 49 49 PHE HD1 H 1 6.33 . . 3 . 392 . . 49 PHE HD1 . 18910 1 432 . 1 1 49 49 PHE HD2 H 1 6.33 . . 3 . 393 . . 49 PHE HD2 . 18910 1 433 . 1 1 49 49 PHE HE1 H 1 6.43 . . 3 . 396 . . 49 PHE HE1 . 18910 1 434 . 1 1 49 49 PHE HE2 H 1 6.43 . . 3 . 397 . . 49 PHE HE2 . 18910 1 435 . 1 1 49 49 PHE CA C 13 58.01 0.07 . 1 . 388 . . 49 PHE CA . 18910 1 436 . 1 1 49 49 PHE CB C 13 38.90 0.04 . 1 . 387 . . 49 PHE CB . 18910 1 437 . 1 1 49 49 PHE CD1 C 13 131.37 . . 3 . 394 . . 49 PHE CD1 . 18910 1 438 . 1 1 49 49 PHE CD2 C 13 131.37 . . 3 . 395 . . 49 PHE CD2 . 18910 1 439 . 1 1 49 49 PHE CE1 C 13 129.80 . . 3 . 398 . . 49 PHE CE1 . 18910 1 440 . 1 1 49 49 PHE CE2 C 13 129.80 . . 3 . 399 . . 49 PHE CE2 . 18910 1 441 . 1 1 49 49 PHE N N 15 118.00 0.01 . 1 . 386 . . 49 PHE N . 18910 1 442 . 1 1 50 50 LEU H H 1 7.76 . . 1 . 400 . . 50 LEU H . 18910 1 443 . 1 1 50 50 LEU HA H 1 3.98 . . 1 . 404 . . 50 LEU HA . 18910 1 444 . 1 1 50 50 LEU HB2 H 1 1.58 . . 2 . 406 . . 50 LEU HB2 . 18910 1 445 . 1 1 50 50 LEU HB3 H 1 1.66 . . 2 . 405 . . 50 LEU HB3 . 18910 1 446 . 1 1 50 50 LEU HG H 1 0.29 0.01 . 1 . 410 . . 50 LEU HG . 18910 1 447 . 1 1 50 50 LEU HD11 H 1 0.81 . . 1 . 411 . . 50 LEU HD11 . 18910 1 448 . 1 1 50 50 LEU HD12 H 1 0.81 . . 1 . 411 . . 50 LEU HD12 . 18910 1 449 . 1 1 50 50 LEU HD13 H 1 0.81 . . 1 . 411 . . 50 LEU HD13 . 18910 1 450 . 1 1 50 50 LEU HD21 H 1 0.81 . . 1 . 412 . . 50 LEU HD21 . 18910 1 451 . 1 1 50 50 LEU HD22 H 1 0.81 . . 1 . 412 . . 50 LEU HD22 . 18910 1 452 . 1 1 50 50 LEU HD23 H 1 0.81 . . 1 . 412 . . 50 LEU HD23 . 18910 1 453 . 1 1 50 50 LEU CA C 13 53.98 0.05 . 1 . 402 . . 50 LEU CA . 18910 1 454 . 1 1 50 50 LEU CB C 13 40.46 0.07 . 1 . 403 . . 50 LEU CB . 18910 1 455 . 1 1 50 50 LEU CG C 13 22.04 0.03 . 1 . 407 . . 50 LEU CG . 18910 1 456 . 1 1 50 50 LEU CD1 C 13 25.94 0.04 . 1 . 409 . . 50 LEU CD1 . 18910 1 457 . 1 1 50 50 LEU CD2 C 13 25.94 0.04 . 1 . 408 . . 50 LEU CD2 . 18910 1 458 . 1 1 50 50 LEU N N 15 113.20 0.04 . 1 . 401 . . 50 LEU N . 18910 1 459 . 1 1 51 51 LYS H H 1 7.04 . . 1 . 413 . . 51 LYS H . 18910 1 460 . 1 1 51 51 LYS CA C 13 58.17 . . 1 . 415 . . 51 LYS CA . 18910 1 461 . 1 1 51 51 LYS CB C 13 32.81 . . 1 . 416 . . 51 LYS CB . 18910 1 462 . 1 1 51 51 LYS N N 15 121.14 0.05 . 1 . 414 . . 51 LYS N . 18910 1 463 . 1 1 56 56 GLY CA C 13 45.40 0.03 . 1 . 417 . . 56 GLY CA . 18910 1 464 . 1 1 57 57 LYS H H 1 7.47 0.01 . 1 . 418 . . 57 LYS H . 18910 1 465 . 1 1 57 57 LYS HA H 1 3.72 . . 1 . 425 . . 57 LYS HA . 18910 1 466 . 1 1 57 57 LYS HB2 H 1 1.70 0.01 . 1 . 426 . . 57 LYS HB2 . 18910 1 467 . 1 1 57 57 LYS HB3 H 1 1.70 0.01 . 1 . 430 . . 57 LYS HB3 . 18910 1 468 . 1 1 57 57 LYS HG2 H 1 0.10 . . 1 . 427 . . 57 LYS HG2 . 18910 1 469 . 1 1 57 57 LYS HG3 H 1 0.10 . . 1 . 428 . . 57 LYS HG3 . 18910 1 470 . 1 1 57 57 LYS HD3 H 1 1.41 . . 1 . 429 . . 57 LYS HD3 . 18910 1 471 . 1 1 57 57 LYS CA C 13 60.24 0.09 . 1 . 420 . . 57 LYS CA . 18910 1 472 . 1 1 57 57 LYS CB C 13 33.50 0.1 . 1 . 421 . . 57 LYS CB . 18910 1 473 . 1 1 57 57 LYS CG C 13 24.45 0.08 . 1 . 424 . . 57 LYS CG . 18910 1 474 . 1 1 57 57 LYS CD C 13 30.31 0.04 . 1 . 423 . . 57 LYS CD . 18910 1 475 . 1 1 57 57 LYS CE C 13 42.12 . . 1 . 422 . . 57 LYS CE . 18910 1 476 . 1 1 57 57 LYS N N 15 121.48 0.03 . 1 . 419 . . 57 LYS N . 18910 1 477 . 1 1 58 58 TYR H H 1 8.59 . . 1 . 431 . . 58 TYR H . 18910 1 478 . 1 1 58 58 TYR HA H 1 4.98 . . 1 . 437 . . 58 TYR HA . 18910 1 479 . 1 1 58 58 TYR HB2 H 1 2.90 . . 2 . 436 . . 58 TYR HB2 . 18910 1 480 . 1 1 58 58 TYR HB3 H 1 3.52 . . 2 . 435 . . 58 TYR HB3 . 18910 1 481 . 1 1 58 58 TYR HD1 H 1 7.25 . . 3 . 442 . . 58 TYR HD1 . 18910 1 482 . 1 1 58 58 TYR HD2 H 1 7.25 . . 3 . 443 . . 58 TYR HD2 . 18910 1 483 . 1 1 58 58 TYR HE1 H 1 6.87 . . 3 . 438 . . 58 TYR HE1 . 18910 1 484 . 1 1 58 58 TYR HE2 H 1 6.87 . . 3 . 439 . . 58 TYR HE2 . 18910 1 485 . 1 1 58 58 TYR CA C 13 57.33 0.09 . 1 . 433 . . 58 TYR CA . 18910 1 486 . 1 1 58 58 TYR CB C 13 39.10 0.04 . 1 . 434 . . 58 TYR CB . 18910 1 487 . 1 1 58 58 TYR CD1 C 13 133.91 . . 3 . 444 . . 58 TYR CD1 . 18910 1 488 . 1 1 58 58 TYR CD2 C 13 133.91 . . 3 . 445 . . 58 TYR CD2 . 18910 1 489 . 1 1 58 58 TYR CE1 C 13 118.04 . . 3 . 440 . . 58 TYR CE1 . 18910 1 490 . 1 1 58 58 TYR CE2 C 13 118.04 . . 3 . 441 . . 58 TYR CE2 . 18910 1 491 . 1 1 58 58 TYR N N 15 112.18 0.03 . 1 . 432 . . 58 TYR N . 18910 1 492 . 1 1 59 59 ASP H H 1 7.75 . . 1 . 446 . . 59 ASP H . 18910 1 493 . 1 1 59 59 ASP CA C 13 58.49 . . 1 . 448 . . 59 ASP CA . 18910 1 494 . 1 1 59 59 ASP CB C 13 39.71 . . 1 . 449 . . 59 ASP CB . 18910 1 495 . 1 1 59 59 ASP N N 15 122.88 0.02 . 1 . 447 . . 59 ASP N . 18910 1 496 . 1 1 60 60 ARG HA H 1 4.28 0.01 . 1 . 454 . . 60 ARG HA . 18910 1 497 . 1 1 60 60 ARG HB2 H 1 2.03 0.01 . 2 . 457 . . 60 ARG HB2 . 18910 1 498 . 1 1 60 60 ARG HB3 H 1 1.97 0.02 . 2 . 458 . . 60 ARG HB3 . 18910 1 499 . 1 1 60 60 ARG HG2 H 1 1.83 . . 1 . 459 . . 60 ARG HG2 . 18910 1 500 . 1 1 60 60 ARG HG3 H 1 1.83 . . 1 . 460 . . 60 ARG HG3 . 18910 1 501 . 1 1 60 60 ARG HD2 H 1 3.31 . . 1 . 455 . . 60 ARG HD2 . 18910 1 502 . 1 1 60 60 ARG HD3 H 1 3.31 . . 1 . 456 . . 60 ARG HD3 . 18910 1 503 . 1 1 60 60 ARG CA C 13 59.82 0.06 . 1 . 450 . . 60 ARG CA . 18910 1 504 . 1 1 60 60 ARG CB C 13 29.96 0.08 . 1 . 451 . . 60 ARG CB . 18910 1 505 . 1 1 60 60 ARG CG C 13 27.39 . . 1 . 453 . . 60 ARG CG . 18910 1 506 . 1 1 60 60 ARG CD C 13 43.72 0.02 . 1 . 452 . . 60 ARG CD . 18910 1 507 . 1 1 61 61 VAL H H 1 7.62 . . 1 . 461 . . 61 VAL H . 18910 1 508 . 1 1 61 61 VAL HA H 1 4.14 . . 1 . 465 . . 61 VAL HA . 18910 1 509 . 1 1 61 61 VAL HB H 1 2.64 0.01 . 1 . 466 . . 61 VAL HB . 18910 1 510 . 1 1 61 61 VAL HG11 H 1 1.51 . . 2 . 468 . . 61 VAL HG11 . 18910 1 511 . 1 1 61 61 VAL HG12 H 1 1.51 . . 2 . 468 . . 61 VAL HG12 . 18910 1 512 . 1 1 61 61 VAL HG13 H 1 1.51 . . 2 . 468 . . 61 VAL HG13 . 18910 1 513 . 1 1 61 61 VAL HG21 H 1 1.38 . . 2 . 467 . . 61 VAL HG21 . 18910 1 514 . 1 1 61 61 VAL HG22 H 1 1.38 . . 2 . 467 . . 61 VAL HG22 . 18910 1 515 . 1 1 61 61 VAL HG23 H 1 1.38 . . 2 . 467 . . 61 VAL HG23 . 18910 1 516 . 1 1 61 61 VAL CA C 13 65.46 0.05 . 1 . 463 . . 61 VAL CA . 18910 1 517 . 1 1 61 61 VAL CB C 13 32.21 0.11 . 1 . 464 . . 61 VAL CB . 18910 1 518 . 1 1 61 61 VAL CG1 C 13 22.78 0.07 . 2 . 469 . . 61 VAL CG1 . 18910 1 519 . 1 1 61 61 VAL CG2 C 13 22.81 0.08 . 2 . 470 . . 61 VAL CG2 . 18910 1 520 . 1 1 61 61 VAL N N 15 119.94 0.02 . 1 . 462 . . 61 VAL N . 18910 1 521 . 1 1 62 62 TYR H H 1 8.35 . . 1 . 471 . . 62 TYR H . 18910 1 522 . 1 1 62 62 TYR HA H 1 4.08 . . 1 . 475 . . 62 TYR HA . 18910 1 523 . 1 1 62 62 TYR HB2 H 1 3.05 . . 2 . 477 . . 62 TYR HB2 . 18910 1 524 . 1 1 62 62 TYR HB3 H 1 3.23 0.01 . 2 . 476 . . 62 TYR HB3 . 18910 1 525 . 1 1 62 62 TYR HD1 H 1 6.98 . . 3 . 482 . . 62 TYR HD1 . 18910 1 526 . 1 1 62 62 TYR HD2 H 1 6.98 . . 3 . 483 . . 62 TYR HD2 . 18910 1 527 . 1 1 62 62 TYR HE1 H 1 6.93 . . 3 . 478 . . 62 TYR HE1 . 18910 1 528 . 1 1 62 62 TYR HE2 H 1 6.93 . . 3 . 479 . . 62 TYR HE2 . 18910 1 529 . 1 1 62 62 TYR CA C 13 62.34 0.05 . 1 . 473 . . 62 TYR CA . 18910 1 530 . 1 1 62 62 TYR CB C 13 38.75 0.09 . 1 . 474 . . 62 TYR CB . 18910 1 531 . 1 1 62 62 TYR CD1 C 13 132.85 . . 3 . 484 . . 62 TYR CD1 . 18910 1 532 . 1 1 62 62 TYR CD2 C 13 132.85 . . 3 . 485 . . 62 TYR CD2 . 18910 1 533 . 1 1 62 62 TYR CE1 C 13 118.94 . . 3 . 480 . . 62 TYR CE1 . 18910 1 534 . 1 1 62 62 TYR CE2 C 13 118.94 . . 3 . 481 . . 62 TYR CE2 . 18910 1 535 . 1 1 62 62 TYR N N 15 122.62 0.03 . 1 . 472 . . 62 TYR N . 18910 1 536 . 1 1 63 63 ASN H H 1 9.00 . . 1 . 486 . . 63 ASN H . 18910 1 537 . 1 1 63 63 ASN HA H 1 4.39 . . 1 . 492 . . 63 ASN HA . 18910 1 538 . 1 1 63 63 ASN HB2 H 1 2.87 . . 2 . 491 . . 63 ASN HB2 . 18910 1 539 . 1 1 63 63 ASN HB3 H 1 2.93 . . 2 . 490 . . 63 ASN HB3 . 18910 1 540 . 1 1 63 63 ASN HD21 H 1 7.02 . . 1 . 493 . . 63 ASN HD21 . 18910 1 541 . 1 1 63 63 ASN HD22 H 1 7.55 . . 1 . 495 . . 63 ASN HD22 . 18910 1 542 . 1 1 63 63 ASN CA C 13 56.26 0.04 . 1 . 488 . . 63 ASN CA . 18910 1 543 . 1 1 63 63 ASN CB C 13 38.20 0.05 . 1 . 489 . . 63 ASN CB . 18910 1 544 . 1 1 63 63 ASN N N 15 117.00 0.03 . 1 . 487 . . 63 ASN N . 18910 1 545 . 1 1 63 63 ASN ND2 N 15 111.22 0.02 . 1 . 494 . . 63 ASN ND2 . 18910 1 546 . 1 1 64 64 GLY H H 1 8.11 . . 1 . 496 . . 64 GLY H . 18910 1 547 . 1 1 64 64 GLY HA2 H 1 4.34 . . 2 . 499 . . 64 GLY HA2 . 18910 1 548 . 1 1 64 64 GLY HA3 H 1 3.93 . . 2 . 500 . . 64 GLY HA3 . 18910 1 549 . 1 1 64 64 GLY CA C 13 47.04 0.05 . 1 . 498 . . 64 GLY CA . 18910 1 550 . 1 1 64 64 GLY N N 15 108.03 0.02 . 1 . 497 . . 64 GLY N . 18910 1 551 . 1 1 65 65 TYR H H 1 7.90 . . 1 . 501 . . 65 TYR H . 18910 1 552 . 1 1 65 65 TYR HA H 1 3.33 0.01 . 1 . 505 . . 65 TYR HA . 18910 1 553 . 1 1 65 65 TYR HB2 H 1 2.80 . . 2 . 507 . . 65 TYR HB2 . 18910 1 554 . 1 1 65 65 TYR HB3 H 1 3.00 . . 2 . 506 . . 65 TYR HB3 . 18910 1 555 . 1 1 65 65 TYR HD1 H 1 6.81 . . 3 . 508 . . 65 TYR HD1 . 18910 1 556 . 1 1 65 65 TYR HD2 H 1 6.81 . . 3 . 509 . . 65 TYR HD2 . 18910 1 557 . 1 1 65 65 TYR HE1 H 1 6.98 . . 3 . 512 . . 65 TYR HE1 . 18910 1 558 . 1 1 65 65 TYR HE2 H 1 6.98 . . 3 . 513 . . 65 TYR HE2 . 18910 1 559 . 1 1 65 65 TYR CA C 13 60.37 0.04 . 1 . 503 . . 65 TYR CA . 18910 1 560 . 1 1 65 65 TYR CB C 13 37.88 0.06 . 1 . 504 . . 65 TYR CB . 18910 1 561 . 1 1 65 65 TYR CD1 C 13 133.33 . . 3 . 510 . . 65 TYR CD1 . 18910 1 562 . 1 1 65 65 TYR CD2 C 13 133.33 . . 3 . 511 . . 65 TYR CD2 . 18910 1 563 . 1 1 65 65 TYR CE1 C 13 118.56 . . 3 . 514 . . 65 TYR CE1 . 18910 1 564 . 1 1 65 65 TYR CE2 C 13 118.56 . . 3 . 515 . . 65 TYR CE2 . 18910 1 565 . 1 1 65 65 TYR N N 15 124.91 0.02 . 1 . 502 . . 65 TYR N . 18910 1 566 . 1 1 66 66 MET H H 1 7.88 . . 1 . 516 . . 66 MET H . 18910 1 567 . 1 1 66 66 MET HA H 1 3.64 . . 1 . 520 . . 66 MET HA . 18910 1 568 . 1 1 66 66 MET HB2 H 1 1.98 . . 1 . 524 . . 66 MET HB2 . 18910 1 569 . 1 1 66 66 MET HB3 H 1 1.98 . . 1 . 525 . . 66 MET HB3 . 18910 1 570 . 1 1 66 66 MET HG2 H 1 2.29 0.02 . 2 . 523 . . 66 MET HG2 . 18910 1 571 . 1 1 66 66 MET HG3 H 1 2.44 0.01 . 2 . 522 . . 66 MET HG3 . 18910 1 572 . 1 1 66 66 MET CA C 13 59.73 0.12 . 1 . 518 . . 66 MET CA . 18910 1 573 . 1 1 66 66 MET CB C 13 32.68 0.01 . 1 . 519 . . 66 MET CB . 18910 1 574 . 1 1 66 66 MET CG C 13 31.35 0.09 . 1 . 521 . . 66 MET CG . 18910 1 575 . 1 1 66 66 MET N N 15 117.53 0.02 . 1 . 517 . . 66 MET N . 18910 1 576 . 1 1 67 67 THR H H 1 7.79 . . 1 . 526 . . 67 THR H . 18910 1 577 . 1 1 67 67 THR HA H 1 3.96 0.01 . 1 . 531 . . 67 THR HA . 18910 1 578 . 1 1 67 67 THR HB H 1 4.25 0.01 . 1 . 532 . . 67 THR HB . 18910 1 579 . 1 1 67 67 THR CA C 13 65.62 0.13 . 1 . 528 . . 67 THR CA . 18910 1 580 . 1 1 67 67 THR CB C 13 68.97 0.14 . 1 . 529 . . 67 THR CB . 18910 1 581 . 1 1 67 67 THR CG2 C 13 21.79 . . 1 . 530 . . 67 THR CG2 . 18910 1 582 . 1 1 67 67 THR N N 15 113.09 0.02 . 1 . 527 . . 67 THR N . 18910 1 583 . 1 1 68 68 TYR H H 1 7.89 . . 1 . 533 . . 68 TYR H . 18910 1 584 . 1 1 68 68 TYR HA H 1 4.02 . . 1 . 537 . . 68 TYR HA . 18910 1 585 . 1 1 68 68 TYR HB2 H 1 3.06 . . 2 . 539 . . 68 TYR HB2 . 18910 1 586 . 1 1 68 68 TYR HB3 H 1 2.83 . . 2 . 538 . . 68 TYR HB3 . 18910 1 587 . 1 1 68 68 TYR HD1 H 1 6.95 . . 3 . 544 . . 68 TYR HD1 . 18910 1 588 . 1 1 68 68 TYR HD2 H 1 6.95 . . 3 . 545 . . 68 TYR HD2 . 18910 1 589 . 1 1 68 68 TYR HE1 H 1 6.76 . . 3 . 542 . . 68 TYR HE1 . 18910 1 590 . 1 1 68 68 TYR HE2 H 1 6.76 . . 3 . 543 . . 68 TYR HE2 . 18910 1 591 . 1 1 68 68 TYR CA C 13 61.39 0.02 . 1 . 535 . . 68 TYR CA . 18910 1 592 . 1 1 68 68 TYR CB C 13 39.08 0.08 . 1 . 536 . . 68 TYR CB . 18910 1 593 . 1 1 68 68 TYR CD1 C 13 133.70 . . 3 . 546 . . 68 TYR CD1 . 18910 1 594 . 1 1 68 68 TYR CD2 C 13 133.70 . . 3 . 547 . . 68 TYR CD2 . 18910 1 595 . 1 1 68 68 TYR CE1 C 13 118.30 . . 3 . 540 . . 68 TYR CE1 . 18910 1 596 . 1 1 68 68 TYR CE2 C 13 118.30 . . 3 . 541 . . 68 TYR CE2 . 18910 1 597 . 1 1 68 68 TYR N N 15 124.21 0.03 . 1 . 534 . . 68 TYR N . 18910 1 598 . 1 1 69 69 ARG H H 1 7.72 . . 1 . 548 . . 69 ARG H . 18910 1 599 . 1 1 69 69 ARG HA H 1 3.87 . . 1 . 554 . . 69 ARG HA . 18910 1 600 . 1 1 69 69 ARG HB2 H 1 1.32 0.01 . 2 . 555 . . 69 ARG HB2 . 18910 1 601 . 1 1 69 69 ARG HB3 H 1 1.57 0.01 . 2 . 556 . . 69 ARG HB3 . 18910 1 602 . 1 1 69 69 ARG HG2 H 1 1.12 . . 1 . 558 . . 69 ARG HG2 . 18910 1 603 . 1 1 69 69 ARG HG3 H 1 1.12 . . 1 . 557 . . 69 ARG HG3 . 18910 1 604 . 1 1 69 69 ARG HD2 H 1 2.92 . . 2 . 559 . . 69 ARG HD2 . 18910 1 605 . 1 1 69 69 ARG HD3 H 1 2.99 . . 2 . 560 . . 69 ARG HD3 . 18910 1 606 . 1 1 69 69 ARG CA C 13 55.66 0.07 . 1 . 551 . . 69 ARG CA . 18910 1 607 . 1 1 69 69 ARG CB C 13 29.16 0.05 . 1 . 550 . . 69 ARG CB . 18910 1 608 . 1 1 69 69 ARG CG C 13 26.29 0.08 . 1 . 553 . . 69 ARG CG . 18910 1 609 . 1 1 69 69 ARG CD C 13 42.28 0.08 . 1 . 552 . . 69 ARG CD . 18910 1 610 . 1 1 69 69 ARG N N 15 115.47 0.03 . 1 . 549 . . 69 ARG N . 18910 1 611 . 1 1 70 70 ASP H H 1 7.61 . . 1 . 562 . . 70 ASP H . 18910 1 612 . 1 1 70 70 ASP HA H 1 4.43 . . 1 . 565 . . 70 ASP HA . 18910 1 613 . 1 1 70 70 ASP CA C 13 55.30 0.06 . 1 . 564 . . 70 ASP CA . 18910 1 614 . 1 1 70 70 ASP CB C 13 40.48 0.06 . 1 . 563 . . 70 ASP CB . 18910 1 615 . 1 1 70 70 ASP N N 15 118.52 0.03 . 1 . 561 . . 70 ASP N . 18910 1 616 . 1 1 71 71 TYR H H 1 7.74 . . 1 . 566 . . 71 TYR H . 18910 1 617 . 1 1 71 71 TYR HA H 1 4.55 0.01 . 1 . 570 . . 71 TYR HA . 18910 1 618 . 1 1 71 71 TYR HB2 H 1 2.88 . . 2 . 572 . . 71 TYR HB2 . 18910 1 619 . 1 1 71 71 TYR HB3 H 1 3.10 0.01 . 2 . 571 . . 71 TYR HB3 . 18910 1 620 . 1 1 71 71 TYR HD1 H 1 7.08 . . 3 . 577 . . 71 TYR HD1 . 18910 1 621 . 1 1 71 71 TYR HD2 H 1 7.08 . . 3 . 578 . . 71 TYR HD2 . 18910 1 622 . 1 1 71 71 TYR HE1 H 1 6.80 . . 3 . 573 . . 71 TYR HE1 . 18910 1 623 . 1 1 71 71 TYR HE2 H 1 6.80 . . 3 . 574 . . 71 TYR HE2 . 18910 1 624 . 1 1 71 71 TYR CA C 13 57.79 0.07 . 1 . 568 . . 71 TYR CA . 18910 1 625 . 1 1 71 71 TYR CB C 13 38.54 0.07 . 1 . 569 . . 71 TYR CB . 18910 1 626 . 1 1 71 71 TYR CD1 C 13 133.34 . . 3 . 579 . . 71 TYR CD1 . 18910 1 627 . 1 1 71 71 TYR CD2 C 13 133.34 . . 3 . 580 . . 71 TYR CD2 . 18910 1 628 . 1 1 71 71 TYR CE1 C 13 118.57 . . 3 . 575 . . 71 TYR CE1 . 18910 1 629 . 1 1 71 71 TYR CE2 C 13 118.57 . . 3 . 576 . . 71 TYR CE2 . 18910 1 630 . 1 1 71 71 TYR N N 15 117.99 0.02 . 1 . 567 . . 71 TYR N . 18910 1 631 . 1 1 72 72 VAL H H 1 7.34 . . 1 . 581 . . 72 VAL H . 18910 1 632 . 1 1 72 72 VAL HA H 1 3.97 . . 1 . 585 . . 72 VAL HA . 18910 1 633 . 1 1 72 72 VAL HB H 1 1.99 . . 1 . 586 . . 72 VAL HB . 18910 1 634 . 1 1 72 72 VAL HG11 H 1 0.83 . . 1 . 588 . . 72 VAL HG11 . 18910 1 635 . 1 1 72 72 VAL HG12 H 1 0.83 . . 1 . 588 . . 72 VAL HG12 . 18910 1 636 . 1 1 72 72 VAL HG13 H 1 0.83 . . 1 . 588 . . 72 VAL HG13 . 18910 1 637 . 1 1 72 72 VAL HG21 H 1 0.83 . . 1 . 587 . . 72 VAL HG21 . 18910 1 638 . 1 1 72 72 VAL HG22 H 1 0.83 . . 1 . 587 . . 72 VAL HG22 . 18910 1 639 . 1 1 72 72 VAL HG23 H 1 0.83 . . 1 . 587 . . 72 VAL HG23 . 18910 1 640 . 1 1 72 72 VAL CA C 13 63.62 . . 1 . 584 . . 72 VAL CA . 18910 1 641 . 1 1 72 72 VAL CB C 13 33.37 0.06 . 1 . 583 . . 72 VAL CB . 18910 1 642 . 1 1 72 72 VAL N N 15 124.12 0.01 . 1 . 582 . . 72 VAL N . 18910 1 stop_ save_