data_34891 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34891 _Entry.Title ; Solution structure of the antifungal protein NFAP2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-01-13 _Entry.Accession_date 2024-01-13 _Entry.Last_release_date 2025-08-06 _Entry.Original_release_date 2025-08-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Czajlik A. . . . 34891 2 L. Galgoczy L. . . . 34891 3 L. Toth L. . . . 34891 4 A. Ambrus A. . . . 34891 5 J. Gai J. . . . 34891 6 G. Batta G. . . . 34891 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34891 'NMR solution structure' . 34891 anti-Candida . 34891 'disulphide protein' . 34891 dynamics . 34891 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34891 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 34891 '15N chemical shifts' 50 34891 '1H chemical shifts' 313 34891 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 . . 2025-08-08 . original BMRB . 34891 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8RP9 'BMRB Entry Tracking System' 34891 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34891 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution Structure and Dynamical Properties of the Antifungal Miniprotein NFAP2 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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 A. Czajlik A. . . . 34891 1 2 J. Gai J. . . . 34891 1 3 L. Galgoczy L. . . . 34891 1 4 L. Toth L. . . . 34891 1 5 A. Ambrus A. . . . 34891 1 6 G. Batta G. . . . 34891 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34891 _Assembly.ID 1 _Assembly.Name 'Antifungal protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34891 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 34891 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 34891 1 3 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 49 49 SG . . . . . . . . . . . . 34891 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34891 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IATSPYYACNCPNNCKHKKG SGCKYHSGPSDKSKVISGKC EWQGGQLNCIAT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5573.350 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ILE . 34891 1 2 . ALA . 34891 1 3 . THR . 34891 1 4 . SER . 34891 1 5 . PRO . 34891 1 6 . TYR . 34891 1 7 . TYR . 34891 1 8 . ALA . 34891 1 9 . CYS . 34891 1 10 . ASN . 34891 1 11 . CYS . 34891 1 12 . PRO . 34891 1 13 . ASN . 34891 1 14 . ASN . 34891 1 15 . CYS . 34891 1 16 . LYS . 34891 1 17 . HIS . 34891 1 18 . LYS . 34891 1 19 . LYS . 34891 1 20 . GLY . 34891 1 21 . SER . 34891 1 22 . GLY . 34891 1 23 . CYS . 34891 1 24 . LYS . 34891 1 25 . TYR . 34891 1 26 . HIS . 34891 1 27 . SER . 34891 1 28 . GLY . 34891 1 29 . PRO . 34891 1 30 . SER . 34891 1 31 . ASP . 34891 1 32 . LYS . 34891 1 33 . SER . 34891 1 34 . LYS . 34891 1 35 . VAL . 34891 1 36 . ILE . 34891 1 37 . SER . 34891 1 38 . GLY . 34891 1 39 . LYS . 34891 1 40 . CYS . 34891 1 41 . GLU . 34891 1 42 . TRP . 34891 1 43 . GLN . 34891 1 44 . GLY . 34891 1 45 . GLY . 34891 1 46 . GLN . 34891 1 47 . LEU . 34891 1 48 . ASN . 34891 1 49 . CYS . 34891 1 50 . ILE . 34891 1 51 . ALA . 34891 1 52 . THR . 34891 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 . ILE 1 1 34891 1 . ALA 2 2 34891 1 . THR 3 3 34891 1 . SER 4 4 34891 1 . PRO 5 5 34891 1 . TYR 6 6 34891 1 . TYR 7 7 34891 1 . ALA 8 8 34891 1 . CYS 9 9 34891 1 . ASN 10 10 34891 1 . CYS 11 11 34891 1 . PRO 12 12 34891 1 . ASN 13 13 34891 1 . ASN 14 14 34891 1 . CYS 15 15 34891 1 . LYS 16 16 34891 1 . HIS 17 17 34891 1 . LYS 18 18 34891 1 . LYS 19 19 34891 1 . GLY 20 20 34891 1 . SER 21 21 34891 1 . GLY 22 22 34891 1 . CYS 23 23 34891 1 . LYS 24 24 34891 1 . TYR 25 25 34891 1 . HIS 26 26 34891 1 . SER 27 27 34891 1 . GLY 28 28 34891 1 . PRO 29 29 34891 1 . SER 30 30 34891 1 . ASP 31 31 34891 1 . LYS 32 32 34891 1 . SER 33 33 34891 1 . LYS 34 34 34891 1 . VAL 35 35 34891 1 . ILE 36 36 34891 1 . SER 37 37 34891 1 . GLY 38 38 34891 1 . LYS 39 39 34891 1 . CYS 40 40 34891 1 . GLU 41 41 34891 1 . TRP 42 42 34891 1 . GLN 43 43 34891 1 . GLY 44 44 34891 1 . GLY 45 45 34891 1 . GLN 46 46 34891 1 . LEU 47 47 34891 1 . ASN 48 48 34891 1 . CYS 49 49 34891 1 . ILE 50 50 34891 1 . ALA 51 51 34891 1 . THR 52 52 34891 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 34891 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 331117 organism . 'Aspergillus fischeri NRRL 181' 'Aspergillus fischeri NRRL 181' . . Eukaryota Fungi Aspergillus fischeri . . . . . . . 1020 . . . NFIA_098870 . 34891 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 34891 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Penicillium rubens Wisconsin 54-1255' . . 500485 . . 'Wisconsin 54-1255' . 10002 plasmid . . pSK275 . . . 34891 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34891 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '375 uM [U-10% 13C; U-100% 15N] NFAP2, 20 mM [U-100% 2H] acetic acid, 95 % H2O, 5 % [U-100% 2H] D2O, 95% H2O/5% D2O' _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 NFAP2 '[U-10% 13C; U-100% 15N]' . . 1 $entity_1 . . 375 . . uM . . . . 34891 1 2 'acetic acid' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 34891 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 34891 1 4 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 34891 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 34891 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.007 0.0007 M 34891 1 pH 4.5 0.05 pH 34891 1 pressure 1 0.01 atm 34891 1 temperature 298 1 K 34891 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34891 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.8 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34891 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34891 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34891 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34891 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34891 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34891 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34891 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34891 3 'peak picking' . 34891 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34891 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 4.05 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34891 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34891 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34891 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34891 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 700 . . . 34891 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 34891 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 3 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 7 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 9 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 10 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 11 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 12 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34891 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34891 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.00 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . 34891 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . 34891 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 34891 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34891 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 34891 1 2 '2D 1H-13C HSQC' . . . 34891 1 3 '3D HNHA' . . . 34891 1 4 '2D 1H-1H NOESY' . . . 34891 1 5 '2D 1H-1H TOCSY' . . . 34891 1 6 '3D 1H-15N NOESY' . . . 34891 1 7 '3D HNCA' . . . 34891 1 8 '3D 1H-15N TOCSY' . . . 34891 1 9 '3D HN(CO)CA' . . . 34891 1 10 '3D HNCACB' . . . 34891 1 11 '3D HN(COCA)CB' . . . 34891 1 12 '3D HNCO' . . . 34891 1 13 '3D HCCH-TOCSY' . . . 34891 1 14 '3D 1H-13C NOESY aromatic' . . . 34891 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ILE HA H 1 3.815 0.020 . 1 . . 107 . A 1 ILE HA . 34891 1 2 . 1 . 1 1 1 ILE HB H 1 1.865 0.020 . 1 . . 108 . A 1 ILE HB . 34891 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.504 0.020 . 2 . . 110 . A 1 ILE HG12 . 34891 1 4 . 1 . 1 1 1 ILE HG13 H 1 1.167 0.020 . 2 . . 111 . A 1 ILE HG13 . 34891 1 5 . 1 . 1 1 1 ILE HG21 H 1 0.849 0.020 . 1 . . 112 . A 1 ILE HG21 . 34891 1 6 . 1 . 1 1 1 ILE HG22 H 1 0.849 0.020 . 1 . . 112 . A 1 ILE HG22 . 34891 1 7 . 1 . 1 1 1 ILE HG23 H 1 0.849 0.020 . 1 . . 112 . A 1 ILE HG23 . 34891 1 8 . 1 . 1 1 1 ILE HD11 H 1 0.720 0.020 . 1 . . 109 . A 1 ILE HD11 . 34891 1 9 . 1 . 1 1 1 ILE HD12 H 1 0.720 0.020 . 1 . . 109 . A 1 ILE HD12 . 34891 1 10 . 1 . 1 1 1 ILE HD13 H 1 0.720 0.020 . 1 . . 109 . A 1 ILE HD13 . 34891 1 11 . 1 . 1 1 1 ILE C C 13 171.854 0.100 . 1 . . 101 . A 1 ILE C . 34891 1 12 . 1 . 1 1 1 ILE CA C 13 60.276 0.100 . 1 . . 102 . A 1 ILE CA . 34891 1 13 . 1 . 1 1 1 ILE CB C 13 38.642 0.100 . 1 . . 103 . A 1 ILE CB . 34891 1 14 . 1 . 1 1 1 ILE CG1 C 13 26.639 0.100 . 1 . . 105 . A 1 ILE CG1 . 34891 1 15 . 1 . 1 1 1 ILE CG2 C 13 16.556 0.100 . 1 . . 106 . A 1 ILE CG2 . 34891 1 16 . 1 . 1 1 1 ILE CD1 C 13 13.295 0.100 . 1 . . 104 . A 1 ILE CD1 . 34891 1 17 . 1 . 1 2 2 ALA H H 1 8.726 0.020 . 1 . . 116 . A 2 ALA H . 34891 1 18 . 1 . 1 2 2 ALA HA H 1 4.506 0.020 . 1 . . 117 . A 2 ALA HA . 34891 1 19 . 1 . 1 2 2 ALA HB1 H 1 1.508 0.020 . 1 . . 118 . A 2 ALA HB1 . 34891 1 20 . 1 . 1 2 2 ALA HB2 H 1 1.508 0.020 . 1 . . 118 . A 2 ALA HB2 . 34891 1 21 . 1 . 1 2 2 ALA HB3 H 1 1.508 0.020 . 1 . . 118 . A 2 ALA HB3 . 34891 1 22 . 1 . 1 2 2 ALA C C 13 177.400 0.100 . 1 . . 113 . A 2 ALA C . 34891 1 23 . 1 . 1 2 2 ALA CA C 13 52.189 0.100 . 1 . . 114 . A 2 ALA CA . 34891 1 24 . 1 . 1 2 2 ALA CB C 13 19.899 0.100 . 1 . . 115 . A 2 ALA CB . 34891 1 25 . 1 . 1 2 2 ALA N N 15 127.161 0.100 . 1 . . 119 . A 2 ALA N . 34891 1 26 . 1 . 1 3 3 THR HA H 1 4.723 0.020 . 1 . . 123 . A 3 THR HA . 34891 1 27 . 1 . 1 3 3 THR HB H 1 4.646 0.020 . 1 . . 124 . A 3 THR HB . 34891 1 28 . 1 . 1 3 3 THR HG21 H 1 1.284 0.020 . 1 . . 125 . A 3 THR HG21 . 34891 1 29 . 1 . 1 3 3 THR HG22 H 1 1.284 0.020 . 1 . . 125 . A 3 THR HG22 . 34891 1 30 . 1 . 1 3 3 THR HG23 H 1 1.284 0.020 . 1 . . 125 . A 3 THR HG23 . 34891 1 31 . 1 . 1 3 3 THR CA C 13 61.530 0.100 . 1 . . 120 . A 3 THR CA . 34891 1 32 . 1 . 1 3 3 THR CB C 13 69.696 0.100 . 1 . . 121 . A 3 THR CB . 34891 1 33 . 1 . 1 3 3 THR CG2 C 13 19.899 0.100 . 1 . . 122 . A 3 THR CG2 . 34891 1 34 . 1 . 1 5 5 PRO HA H 1 3.329 0.020 . 1 . . 131 . A 5 PRO HA . 34891 1 35 . 1 . 1 5 5 PRO HB2 H 1 2.244 0.020 . 2 . . 132 . A 5 PRO HB2 . 34891 1 36 . 1 . 1 5 5 PRO HB3 H 1 1.700 0.020 . 2 . . 133 . A 5 PRO HB3 . 34891 1 37 . 1 . 1 5 5 PRO HG2 H 1 1.886 0.020 . 2 . . 136 . A 5 PRO HG2 . 34891 1 38 . 1 . 1 5 5 PRO HG3 H 1 1.234 0.020 . 2 . . 137 . A 5 PRO HG3 . 34891 1 39 . 1 . 1 5 5 PRO HD2 H 1 3.724 0.020 . 2 . . 134 . A 5 PRO HD2 . 34891 1 40 . 1 . 1 5 5 PRO HD3 H 1 3.308 0.020 . 2 . . 135 . A 5 PRO HD3 . 34891 1 41 . 1 . 1 5 5 PRO C C 13 178.601 0.100 . 1 . . 126 . A 5 PRO C . 34891 1 42 . 1 . 1 5 5 PRO CA C 13 64.638 0.100 . 1 . . 127 . A 5 PRO CA . 34891 1 43 . 1 . 1 5 5 PRO CB C 13 30.929 0.100 . 1 . . 128 . A 5 PRO CB . 34891 1 44 . 1 . 1 5 5 PRO CG C 13 26.724 0.100 . 1 . . 130 . A 5 PRO CG . 34891 1 45 . 1 . 1 5 5 PRO CD C 13 50.536 0.100 . 1 . . 129 . A 5 PRO CD . 34891 1 46 . 1 . 1 6 6 TYR H H 1 7.621 0.020 . 1 . . 141 . A 6 TYR H . 34891 1 47 . 1 . 1 6 6 TYR HA H 1 4.277 0.020 . 1 . . 142 . A 6 TYR HA . 34891 1 48 . 1 . 1 6 6 TYR HB2 H 1 3.015 0.020 . 2 . . 143 . A 6 TYR HB2 . 34891 1 49 . 1 . 1 6 6 TYR HB3 H 1 2.331 0.020 . 2 . . 144 . A 6 TYR HB3 . 34891 1 50 . 1 . 1 6 6 TYR HD1 H 1 6.133 0.020 . 1 . . 145 . A 6 TYR HD1 . 34891 1 51 . 1 . 1 6 6 TYR HD2 H 1 6.133 0.020 . 1 . . 145 . A 6 TYR HD2 . 34891 1 52 . 1 . 1 6 6 TYR HE1 H 1 6.534 0.020 . 1 . . 146 . A 6 TYR HE1 . 34891 1 53 . 1 . 1 6 6 TYR HE2 H 1 6.534 0.020 . 1 . . 146 . A 6 TYR HE2 . 34891 1 54 . 1 . 1 6 6 TYR C C 13 179.914 0.100 . 1 . . 138 . A 6 TYR C . 34891 1 55 . 1 . 1 6 6 TYR CA C 13 60.881 0.100 . 1 . . 139 . A 6 TYR CA . 34891 1 56 . 1 . 1 6 6 TYR CB C 13 38.397 0.100 . 1 . . 140 . A 6 TYR CB . 34891 1 57 . 1 . 1 6 6 TYR N N 15 117.845 0.100 . 1 . . 147 . A 6 TYR N . 34891 1 58 . 1 . 1 7 7 TYR H H 1 7.961 0.100 . 1 . . 151 . A 7 TYR H . 34891 1 59 . 1 . 1 7 7 TYR HA H 1 4.033 0.020 . 1 . . 152 . A 7 TYR HA . 34891 1 60 . 1 . 1 7 7 TYR HB2 H 1 3.445 0.020 . 2 . . 153 . A 7 TYR HB2 . 34891 1 61 . 1 . 1 7 7 TYR HB3 H 1 2.800 0.020 . 2 . . 154 . A 7 TYR HB3 . 34891 1 62 . 1 . 1 7 7 TYR HD1 H 1 7.406 0.020 . 1 . . 155 . A 7 TYR HD1 . 34891 1 63 . 1 . 1 7 7 TYR HD2 H 1 7.406 0.020 . 1 . . 155 . A 7 TYR HD2 . 34891 1 64 . 1 . 1 7 7 TYR HE1 H 1 7.017 0.020 . 1 . . 156 . A 7 TYR HE1 . 34891 1 65 . 1 . 1 7 7 TYR HE2 H 1 7.017 0.020 . 1 . . 156 . A 7 TYR HE2 . 34891 1 66 . 1 . 1 7 7 TYR C C 13 177.562 0.020 . 1 . . 148 . A 7 TYR C . 34891 1 67 . 1 . 1 7 7 TYR CA C 13 62.056 0.020 . 1 . . 149 . A 7 TYR CA . 34891 1 68 . 1 . 1 7 7 TYR CB C 13 37.589 0.020 . 1 . . 150 . A 7 TYR CB . 34891 1 69 . 1 . 1 7 7 TYR N N 15 121.611 0.100 . 1 . . 157 . A 7 TYR N . 34891 1 70 . 1 . 1 8 8 ALA H H 1 7.621 0.020 . 1 . . 161 . A 8 ALA H . 34891 1 71 . 1 . 1 8 8 ALA HA H 1 4.123 0.020 . 1 . . 162 . A 8 ALA HA . 34891 1 72 . 1 . 1 8 8 ALA HB1 H 1 1.556 0.020 . 1 . . 163 . A 8 ALA HB1 . 34891 1 73 . 1 . 1 8 8 ALA HB2 H 1 1.556 0.020 . 1 . . 163 . A 8 ALA HB2 . 34891 1 74 . 1 . 1 8 8 ALA HB3 H 1 1.556 0.020 . 1 . . 163 . A 8 ALA HB3 . 34891 1 75 . 1 . 1 8 8 ALA C C 13 176.620 0.100 . 1 . . 158 . A 8 ALA C . 34891 1 76 . 1 . 1 8 8 ALA CA C 13 53.527 0.100 . 1 . . 159 . A 8 ALA CA . 34891 1 77 . 1 . 1 8 8 ALA CB C 13 20.013 0.100 . 1 . . 160 . A 8 ALA CB . 34891 1 78 . 1 . 1 8 8 ALA N N 15 119.281 0.100 . 1 . . 164 . A 8 ALA N . 34891 1 79 . 1 . 1 9 9 CYS H H 1 6.902 0.020 . 1 . . 168 . A 9 CYS H . 34891 1 80 . 1 . 1 9 9 CYS HA H 1 4.223 0.020 . 1 . . 169 . A 9 CYS HA . 34891 1 81 . 1 . 1 9 9 CYS HB2 H 1 2.967 0.020 . 2 . . 170 . A 9 CYS HB2 . 34891 1 82 . 1 . 1 9 9 CYS HB3 H 1 2.294 0.020 . 2 . . 171 . A 9 CYS HB3 . 34891 1 83 . 1 . 1 9 9 CYS C C 13 170.763 0.100 . 1 . . 165 . A 9 CYS C . 34891 1 84 . 1 . 1 9 9 CYS CA C 13 56.009 0.100 . 1 . . 166 . A 9 CYS CA . 34891 1 85 . 1 . 1 9 9 CYS CB C 13 47.445 0.020 . 1 . . 167 . A 9 CYS CB . 34891 1 86 . 1 . 1 9 9 CYS N N 15 109.877 0.100 . 1 . . 172 . A 9 CYS N . 34891 1 87 . 1 . 1 10 10 ASN H H 1 6.695 0.020 . 1 . . 176 . A 10 ASN H . 34891 1 88 . 1 . 1 10 10 ASN HA H 1 4.880 0.020 . 1 . . 177 . A 10 ASN HA . 34891 1 89 . 1 . 1 10 10 ASN HB2 H 1 1.500 0.020 . 2 . . 178 . A 10 ASN HB2 . 34891 1 90 . 1 . 1 10 10 ASN HB3 H 1 2.425 0.020 . 2 . . 179 . A 10 ASN HB3 . 34891 1 91 . 1 . 1 10 10 ASN HD21 H 1 7.285 0.020 . 2 . . 180 . A 10 ASN HD21 . 34891 1 92 . 1 . 1 10 10 ASN HD22 H 1 6.708 0.020 . 2 . . 181 . A 10 ASN HD22 . 34891 1 93 . 1 . 1 10 10 ASN C C 13 174.934 0.100 . 1 . . 173 . A 10 ASN C . 34891 1 94 . 1 . 1 10 10 ASN CA C 13 52.882 0.100 . 1 . . 174 . A 10 ASN CA . 34891 1 95 . 1 . 1 10 10 ASN CB C 13 44.423 0.100 . 1 . . 175 . A 10 ASN CB . 34891 1 96 . 1 . 1 10 10 ASN N N 15 116.386 0.100 . 1 . . 182 . A 10 ASN N . 34891 1 97 . 1 . 1 10 10 ASN ND2 N 15 120.914 0.100 . 1 . . 183 . A 10 ASN ND2 . 34891 1 98 . 1 . 1 11 11 CYS H H 1 8.737 0.020 . 1 . . 187 . A 11 CYS H . 34891 1 99 . 1 . 1 11 11 CYS HA H 1 4.424 0.020 . 1 . . 188 . A 11 CYS HA . 34891 1 100 . 1 . 1 11 11 CYS HB2 H 1 2.772 0.020 . 2 . . 189 . A 11 CYS HB2 . 34891 1 101 . 1 . 1 11 11 CYS HB3 H 1 3.339 0.020 . 2 . . 190 . A 11 CYS HB3 . 34891 1 102 . 1 . 1 11 11 CYS C C 13 172.807 0.100 . 1 . . 184 . A 11 CYS C . 34891 1 103 . 1 . 1 11 11 CYS CA C 13 52.594 0.020 . 1 . . 185 . A 11 CYS CA . 34891 1 104 . 1 . 1 11 11 CYS CB C 13 34.830 0.020 . 1 . . 186 . A 11 CYS CB . 34891 1 105 . 1 . 1 11 11 CYS N N 15 117.540 0.100 . 1 . . 191 . A 11 CYS N . 34891 1 106 . 1 . 1 12 12 PRO HA H 1 4.409 0.020 . 1 . . 197 . A 12 PRO HA . 34891 1 107 . 1 . 1 12 12 PRO HB2 H 1 2.397 0.020 . 2 . . 198 . A 12 PRO HB2 . 34891 1 108 . 1 . 1 12 12 PRO HB3 H 1 2.079 0.020 . 2 . . 199 . A 12 PRO HB3 . 34891 1 109 . 1 . 1 12 12 PRO HG2 H 1 1.950 0.020 . 2 . . 202 . A 12 PRO HG2 . 34891 1 110 . 1 . 1 12 12 PRO HG3 H 1 1.724 0.020 . 2 . . 203 . A 12 PRO HG3 . 34891 1 111 . 1 . 1 12 12 PRO HD2 H 1 3.902 0.020 . 2 . . 200 . A 12 PRO HD2 . 34891 1 112 . 1 . 1 12 12 PRO HD3 H 1 3.591 0.020 . 2 . . 201 . A 12 PRO HD3 . 34891 1 113 . 1 . 1 12 12 PRO C C 13 177.949 0.100 . 1 . . 192 . A 12 PRO C . 34891 1 114 . 1 . 1 12 12 PRO CA C 13 63.541 0.100 . 1 . . 193 . A 12 PRO CA . 34891 1 115 . 1 . 1 12 12 PRO CB C 13 35.077 0.100 . 1 . . 194 . A 12 PRO CB . 34891 1 116 . 1 . 1 12 12 PRO CG C 13 23.938 0.100 . 1 . . 196 . A 12 PRO CG . 34891 1 117 . 1 . 1 12 12 PRO CD C 13 51.321 0.100 . 1 . . 195 . A 12 PRO CD . 34891 1 118 . 1 . 1 13 13 ASN H H 1 9.632 0.020 . 1 . . 207 . A 13 ASN H . 34891 1 119 . 1 . 1 13 13 ASN HA H 1 5.027 0.020 . 1 . . 208 . A 13 ASN HA . 34891 1 120 . 1 . 1 13 13 ASN HB2 H 1 2.915 0.020 . 2 . . 209 . A 13 ASN HB2 . 34891 1 121 . 1 . 1 13 13 ASN HB3 H 1 2.789 0.020 . 2 . . 210 . A 13 ASN HB3 . 34891 1 122 . 1 . 1 13 13 ASN HD21 H 1 7.642 0.020 . 2 . . 211 . A 13 ASN HD21 . 34891 1 123 . 1 . 1 13 13 ASN HD22 H 1 7.067 0.020 . 2 . . 212 . A 13 ASN HD22 . 34891 1 124 . 1 . 1 13 13 ASN C C 13 174.820 0.100 . 1 . . 204 . A 13 ASN C . 34891 1 125 . 1 . 1 13 13 ASN CA C 13 54.645 0.100 . 1 . . 205 . A 13 ASN CA . 34891 1 126 . 1 . 1 13 13 ASN CB C 13 39.681 0.100 . 1 . . 206 . A 13 ASN CB . 34891 1 127 . 1 . 1 13 13 ASN N N 15 119.843 0.100 . 1 . . 213 . A 13 ASN N . 34891 1 128 . 1 . 1 13 13 ASN ND2 N 15 112.798 0.100 . 1 . . 214 . A 13 ASN ND2 . 34891 1 129 . 1 . 1 14 14 ASN H H 1 7.869 0.020 . 1 . . 218 . A 14 ASN H . 34891 1 130 . 1 . 1 14 14 ASN HA H 1 5.004 0.020 . 1 . . 219 . A 14 ASN HA . 34891 1 131 . 1 . 1 14 14 ASN HB2 H 1 2.353 0.020 . 2 . . 220 . A 14 ASN HB2 . 34891 1 132 . 1 . 1 14 14 ASN HB3 H 1 1.536 0.020 . 2 . . 221 . A 14 ASN HB3 . 34891 1 133 . 1 . 1 14 14 ASN HD21 H 1 7.550 0.020 . 2 . . 222 . A 14 ASN HD21 . 34891 1 134 . 1 . 1 14 14 ASN HD22 H 1 6.876 0.020 . 2 . . 223 . A 14 ASN HD22 . 34891 1 135 . 1 . 1 14 14 ASN C C 13 174.981 0.100 . 1 . . 215 . A 14 ASN C . 34891 1 136 . 1 . 1 14 14 ASN CA C 13 52.764 0.100 . 1 . . 216 . A 14 ASN CA . 34891 1 137 . 1 . 1 14 14 ASN CB C 13 39.653 0.100 . 1 . . 217 . A 14 ASN CB . 34891 1 138 . 1 . 1 14 14 ASN N N 15 121.017 0.100 . 1 . . 224 . A 14 ASN N . 34891 1 139 . 1 . 1 14 14 ASN ND2 N 15 115.301 0.100 . 1 . . 225 . A 14 ASN ND2 . 34891 1 140 . 1 . 1 15 15 CYS H H 1 8.302 0.020 . 1 . . 229 . A 15 CYS H . 34891 1 141 . 1 . 1 15 15 CYS HA H 1 4.276 0.020 . 1 . . 230 . A 15 CYS HA . 34891 1 142 . 1 . 1 15 15 CYS HB2 H 1 2.891 0.020 . 2 . . 231 . A 15 CYS HB2 . 34891 1 143 . 1 . 1 15 15 CYS HB3 H 1 3.099 0.020 . 2 . . 232 . A 15 CYS HB3 . 34891 1 144 . 1 . 1 15 15 CYS C C 13 176.108 0.100 . 1 . . 226 . A 15 CYS C . 34891 1 145 . 1 . 1 15 15 CYS CA C 13 55.704 0.100 . 1 . . 227 . A 15 CYS CA . 34891 1 146 . 1 . 1 15 15 CYS CB C 13 39.475 0.100 . 1 . . 228 . A 15 CYS CB . 34891 1 147 . 1 . 1 15 15 CYS N N 15 114.660 0.100 . 1 . . 233 . A 15 CYS N . 34891 1 148 . 1 . 1 17 17 HIS HA H 1 4.280 0.020 . 1 . . 237 . A 17 HIS HA . 34891 1 149 . 1 . 1 17 17 HIS HB2 H 1 3.165 0.020 . 1 . . 238 . A 17 HIS HB2 . 34891 1 150 . 1 . 1 17 17 HIS HB3 H 1 3.165 0.020 . 1 . . 238 . A 17 HIS HB3 . 34891 1 151 . 1 . 1 17 17 HIS C C 13 173.517 0.100 . 1 . . 234 . A 17 HIS C . 34891 1 152 . 1 . 1 17 17 HIS CA C 13 56.999 0.100 . 1 . . 235 . A 17 HIS CA . 34891 1 153 . 1 . 1 17 17 HIS CB C 13 29.752 0.100 . 1 . . 236 . A 17 HIS CB . 34891 1 154 . 1 . 1 18 18 LYS H H 1 8.463 0.020 . 1 . . 245 . A 18 LYS H . 34891 1 155 . 1 . 1 18 18 LYS HA H 1 4.535 0.020 . 1 . . 246 . A 18 LYS HA . 34891 1 156 . 1 . 1 18 18 LYS HB2 H 1 1.702 0.020 . 2 . . 247 . A 18 LYS HB2 . 34891 1 157 . 1 . 1 18 18 LYS HB3 H 1 1.878 0.020 . 2 . . 248 . A 18 LYS HB3 . 34891 1 158 . 1 . 1 18 18 LYS HG2 H 1 1.333 0.020 . 1 . . 251 . A 18 LYS HG2 . 34891 1 159 . 1 . 1 18 18 LYS HG3 H 1 1.333 0.020 . 1 . . 251 . A 18 LYS HG3 . 34891 1 160 . 1 . 1 18 18 LYS HD2 H 1 1.659 0.020 . 1 . . 249 . A 18 LYS HD2 . 34891 1 161 . 1 . 1 18 18 LYS HD3 H 1 1.659 0.020 . 1 . . 249 . A 18 LYS HD3 . 34891 1 162 . 1 . 1 18 18 LYS HE2 H 1 2.981 0.020 . 1 . . 250 . A 18 LYS HE2 . 34891 1 163 . 1 . 1 18 18 LYS HE3 H 1 2.981 0.020 . 1 . . 250 . A 18 LYS HE3 . 34891 1 164 . 1 . 1 18 18 LYS C C 13 176.026 0.100 . 1 . . 239 . A 18 LYS C . 34891 1 165 . 1 . 1 18 18 LYS CA C 13 54.065 0.100 . 1 . . 240 . A 18 LYS CA . 34891 1 166 . 1 . 1 18 18 LYS CB C 13 35.849 0.100 . 1 . . 241 . A 18 LYS CB . 34891 1 167 . 1 . 1 18 18 LYS CG C 13 23.916 0.100 . 1 . . 244 . A 18 LYS CG . 34891 1 168 . 1 . 1 18 18 LYS CD C 13 29.150 0.100 . 1 . . 242 . A 18 LYS CD . 34891 1 169 . 1 . 1 18 18 LYS CE C 13 42.116 0.100 . 1 . . 243 . A 18 LYS CE . 34891 1 170 . 1 . 1 18 18 LYS N N 15 119.257 0.100 . 1 . . 252 . A 18 LYS N . 34891 1 171 . 1 . 1 19 19 LYS H H 1 8.791 0.020 . 1 . . 259 . A 19 LYS H . 34891 1 172 . 1 . 1 19 19 LYS HA H 1 3.717 0.020 . 1 . . 260 . A 19 LYS HA . 34891 1 173 . 1 . 1 19 19 LYS HB2 H 1 1.757 0.020 . 2 . . 261 . A 19 LYS HB2 . 34891 1 174 . 1 . 1 19 19 LYS HB3 H 1 1.802 0.020 . 2 . . 262 . A 19 LYS HB3 . 34891 1 175 . 1 . 1 19 19 LYS HG2 H 1 1.353 0.020 . 2 . . 268 . A 19 LYS HG2 . 34891 1 176 . 1 . 1 19 19 LYS HG3 H 1 1.624 0.020 . 2 . . 269 . A 19 LYS HG3 . 34891 1 177 . 1 . 1 19 19 LYS HD2 H 1 1.926 0.020 . 2 . . 264 . A 19 LYS HD2 . 34891 1 178 . 1 . 1 19 19 LYS HD3 H 1 1.771 0.020 . 2 . . 265 . A 19 LYS HD3 . 34891 1 179 . 1 . 1 19 19 LYS HE2 H 1 3.152 0.020 . 1 . . 266 . A 19 LYS HE2 . 34891 1 180 . 1 . 1 19 19 LYS HE3 H 1 3.152 0.020 . 1 . . 266 . A 19 LYS HE3 . 34891 1 181 . 1 . 1 19 19 LYS C C 13 177.820 0.100 . 1 . . 253 . A 19 LYS C . 34891 1 182 . 1 . 1 19 19 LYS CA C 13 58.271 0.100 . 1 . . 254 . A 19 LYS CA . 34891 1 183 . 1 . 1 19 19 LYS CB C 13 31.911 0.100 . 1 . . 255 . A 19 LYS CB . 34891 1 184 . 1 . 1 19 19 LYS CG C 13 24.478 0.100 . 1 . . 258 . A 19 LYS CG . 34891 1 185 . 1 . 1 19 19 LYS CD C 13 29.981 0.100 . 1 . . 256 . A 19 LYS CD . 34891 1 186 . 1 . 1 19 19 LYS CE C 13 42.101 0.100 . 1 . . 257 . A 19 LYS CE . 34891 1 187 . 1 . 1 19 19 LYS N N 15 122.549 0.100 . 1 . . 270 . A 19 LYS N . 34891 1 188 . 1 . 1 20 20 GLY H H 1 9.856 0.020 . 1 . . 273 . A 20 GLY H . 34891 1 189 . 1 . 1 20 20 GLY HA2 H 1 3.503 0.020 . 2 . . 274 . A 20 GLY HA2 . 34891 1 190 . 1 . 1 20 20 GLY HA3 H 1 4.412 0.020 . 2 . . 275 . A 20 GLY HA3 . 34891 1 191 . 1 . 1 20 20 GLY C C 13 174.250 0.100 . 1 . . 271 . A 20 GLY C . 34891 1 192 . 1 . 1 20 20 GLY CA C 13 45.104 0.100 . 1 . . 272 . A 20 GLY CA . 34891 1 193 . 1 . 1 20 20 GLY N N 15 116.693 0.100 . 1 . . 276 . A 20 GLY N . 34891 1 194 . 1 . 1 21 21 SER H H 1 8.320 0.020 . 1 . . 280 . A 21 SER H . 34891 1 195 . 1 . 1 21 21 SER HA H 1 4.273 0.020 . 1 . . 281 . A 21 SER HA . 34891 1 196 . 1 . 1 21 21 SER HB2 H 1 3.813 0.020 . 2 . . 282 . A 21 SER HB2 . 34891 1 197 . 1 . 1 21 21 SER HB3 H 1 3.715 0.020 . 2 . . 283 . A 21 SER HB3 . 34891 1 198 . 1 . 1 21 21 SER C C 13 173.965 0.100 . 1 . . 277 . A 21 SER C . 34891 1 199 . 1 . 1 21 21 SER CA C 13 59.694 0.100 . 1 . . 278 . A 21 SER CA . 34891 1 200 . 1 . 1 21 21 SER CB C 13 63.949 0.100 . 1 . . 279 . A 21 SER CB . 34891 1 201 . 1 . 1 21 21 SER N N 15 117.386 0.100 . 1 . . 284 . A 21 SER N . 34891 1 202 . 1 . 1 22 22 GLY H H 1 8.709 0.020 . 1 . . 287 . A 22 GLY H . 34891 1 203 . 1 . 1 22 22 GLY HA2 H 1 4.406 0.020 . 2 . . 288 . A 22 GLY HA2 . 34891 1 204 . 1 . 1 22 22 GLY HA3 H 1 3.776 0.020 . 2 . . 289 . A 22 GLY HA3 . 34891 1 205 . 1 . 1 22 22 GLY C C 13 172.871 0.100 . 1 . . 285 . A 22 GLY C . 34891 1 206 . 1 . 1 22 22 GLY CA C 13 45.596 0.100 . 1 . . 286 . A 22 GLY CA . 34891 1 207 . 1 . 1 22 22 GLY N N 15 110.016 0.100 . 1 . . 290 . A 22 GLY N . 34891 1 208 . 1 . 1 23 23 CYS H H 1 8.211 0.020 . 1 . . 294 . A 23 CYS H . 34891 1 209 . 1 . 1 23 23 CYS HA H 1 5.342 0.020 . 1 . . 295 . A 23 CYS HA . 34891 1 210 . 1 . 1 23 23 CYS HB2 H 1 3.101 0.020 . 2 . . 296 . A 23 CYS HB2 . 34891 1 211 . 1 . 1 23 23 CYS HB3 H 1 2.781 0.020 . 2 . . 297 . A 23 CYS HB3 . 34891 1 212 . 1 . 1 23 23 CYS C C 13 172.374 0.100 . 1 . . 291 . A 23 CYS C . 34891 1 213 . 1 . 1 23 23 CYS CA C 13 53.370 0.100 . 1 . . 292 . A 23 CYS CA . 34891 1 214 . 1 . 1 23 23 CYS CB C 13 47.722 0.100 . 1 . . 293 . A 23 CYS CB . 34891 1 215 . 1 . 1 23 23 CYS N N 15 117.701 0.100 . 1 . . 298 . A 23 CYS N . 34891 1 216 . 1 . 1 24 24 LYS H H 1 8.833 0.020 . 1 . . 303 . A 24 LYS H . 34891 1 217 . 1 . 1 24 24 LYS HA H 1 5.562 0.020 . 1 . . 304 . A 24 LYS HA . 34891 1 218 . 1 . 1 24 24 LYS HB2 H 1 1.632 0.020 . 2 . . 305 . A 24 LYS HB2 . 34891 1 219 . 1 . 1 24 24 LYS HB3 H 1 1.491 0.020 . 2 . . 306 . A 24 LYS HB3 . 34891 1 220 . 1 . 1 24 24 LYS HG2 H 1 1.289 0.020 . 1 . . 309 . A 24 LYS HG2 . 34891 1 221 . 1 . 1 24 24 LYS HG3 H 1 1.289 0.020 . 1 . . 309 . A 24 LYS HG3 . 34891 1 222 . 1 . 1 24 24 LYS HD2 H 1 1.487 0.020 . 1 . . 307 . A 24 LYS HD2 . 34891 1 223 . 1 . 1 24 24 LYS HD3 H 1 1.487 0.020 . 1 . . 307 . A 24 LYS HD3 . 34891 1 224 . 1 . 1 24 24 LYS HE2 H 1 2.877 0.020 . 1 . . 308 . A 24 LYS HE2 . 34891 1 225 . 1 . 1 24 24 LYS HE3 H 1 2.877 0.020 . 1 . . 308 . A 24 LYS HE3 . 34891 1 226 . 1 . 1 24 24 LYS C C 13 174.482 0.100 . 1 . . 299 . A 24 LYS C . 34891 1 227 . 1 . 1 24 24 LYS CA C 13 55.052 0.100 . 1 . . 300 . A 24 LYS CA . 34891 1 228 . 1 . 1 24 24 LYS CB C 13 37.324 0.100 . 1 . . 301 . A 24 LYS CB . 34891 1 229 . 1 . 1 24 24 LYS CG C 13 24.633 0.100 . 1 . . 304 . A 24 LYS CG . 34891 1 230 . 1 . 1 24 24 LYS CD C 13 29.601 0.100 . 1 . . 302 . A 24 LYS CD . 34891 1 231 . 1 . 1 24 24 LYS CE C 13 42.176 0.100 . 1 . . 303 . A 24 LYS CE . 34891 1 232 . 1 . 1 24 24 LYS N N 15 119.158 0.100 . 1 . . 310 . A 24 LYS N . 34891 1 233 . 1 . 1 25 25 TYR H H 1 8.520 0.020 . 1 . . 314 . A 25 TYR H . 34891 1 234 . 1 . 1 25 25 TYR HA H 1 4.916 0.020 . 1 . . 315 . A 25 TYR HA . 34891 1 235 . 1 . 1 25 25 TYR HB2 H 1 2.531 0.020 . 2 . . 316 . A 25 TYR HB2 . 34891 1 236 . 1 . 1 25 25 TYR HB3 H 1 2.787 0.020 . 2 . . 317 . A 25 TYR HB3 . 34891 1 237 . 1 . 1 25 25 TYR HD1 H 1 6.590 0.020 . 1 . . 318 . A 25 TYR HD1 . 34891 1 238 . 1 . 1 25 25 TYR HD2 H 1 6.590 0.020 . 1 . . 319 . A 25 TYR HD2 . 34891 1 239 . 1 . 1 25 25 TYR HE1 H 1 6.404 0.020 . 1 . . 320 . A 25 TYR HE1 . 34891 1 240 . 1 . 1 25 25 TYR HE2 H 1 6.404 0.020 . 1 . . 321 . A 25 TYR HE2 . 34891 1 241 . 1 . 1 25 25 TYR C C 13 172.876 0.100 . 1 . . 311 . A 25 TYR C . 34891 1 242 . 1 . 1 25 25 TYR CA C 13 55.971 0.100 . 1 . . 312 . A 25 TYR CA . 34891 1 243 . 1 . 1 25 25 TYR CB C 13 40.764 0.100 . 1 . . 313 . A 25 TYR CB . 34891 1 244 . 1 . 1 25 25 TYR N N 15 114.182 0.100 . 1 . . 322 . A 25 TYR N . 34891 1 245 . 1 . 1 26 26 HIS H H 1 8.734 0.020 . 1 . . 326 . A 26 HIS H . 34891 1 246 . 1 . 1 26 26 HIS HA H 1 4.817 0.020 . 1 . . 327 . A 26 HIS HA . 34891 1 247 . 1 . 1 26 26 HIS HB2 H 1 3.322 0.020 . 2 . . 328 . A 26 HIS HB2 . 34891 1 248 . 1 . 1 26 26 HIS HB3 H 1 3.076 0.020 . 2 . . 329 . A 26 HIS HB3 . 34891 1 249 . 1 . 1 26 26 HIS HD2 H 1 7.123 0.020 . 1 . . 330 . A 26 HIS HD2 . 34891 1 250 . 1 . 1 26 26 HIS C C 13 174.529 0.100 . 1 . . 323 . A 26 HIS C . 34891 1 251 . 1 . 1 26 26 HIS CA C 13 55.544 0.100 . 1 . . 324 . A 26 HIS CA . 34891 1 252 . 1 . 1 26 26 HIS CB C 13 30.157 0.100 . 1 . . 325 . A 26 HIS CB . 34891 1 253 . 1 . 1 26 26 HIS N N 15 117.357 0.100 . 1 . . 331 . A 26 HIS N . 34891 1 254 . 1 . 1 27 27 SER H H 1 8.713 0.020 . 1 . . 335 . A 27 SER H . 34891 1 255 . 1 . 1 27 27 SER HA H 1 4.445 0.020 . 1 . . 336 . A 27 SER HA . 34891 1 256 . 1 . 1 27 27 SER HB2 H 1 3.979 0.020 . 2 . . 337 . A 27 SER HB2 . 34891 1 257 . 1 . 1 27 27 SER HB3 H 1 3.762 0.020 . 2 . . 338 . A 27 SER HB3 . 34891 1 258 . 1 . 1 27 27 SER C C 13 174.066 0.100 . 1 . . 332 . A 27 SER C . 34891 1 259 . 1 . 1 27 27 SER CA C 13 58.762 0.100 . 1 . . 333 . A 27 SER CA . 34891 1 260 . 1 . 1 27 27 SER CB C 13 64.233 0.100 . 1 . . 334 . A 27 SER CB . 34891 1 261 . 1 . 1 27 27 SER N N 15 117.138 0.100 . 1 . . 339 . A 27 SER N . 34891 1 262 . 1 . 1 28 28 GLY H H 1 8.189 0.020 . 1 . . 342 . A 28 GLY H . 34891 1 263 . 1 . 1 28 28 GLY HA2 H 1 4.373 0.020 . 1 . . 343 . A 28 GLY HA2 . 34891 1 264 . 1 . 1 28 28 GLY HA3 H 1 4.188 0.020 . 1 . . 344 . A 28 GLY HA3 . 34891 1 265 . 1 . 1 28 28 GLY C C 13 171.823 0.100 . 1 . . 340 . A 28 GLY C . 34891 1 266 . 1 . 1 28 28 GLY CA C 13 44.282 0.100 . 1 . . 341 . A 28 GLY CA . 34891 1 267 . 1 . 1 28 28 GLY N N 15 110.466 0.100 . 1 . . 345 . A 28 GLY N . 34891 1 268 . 1 . 1 29 29 PRO HA H 1 4.458 0.020 . 1 . . 351 . A 29 PRO HA . 34891 1 269 . 1 . 1 29 29 PRO HB2 H 1 2.285 0.020 . 2 . . 352 . A 29 PRO HB2 . 34891 1 270 . 1 . 1 29 29 PRO HB3 H 1 2.042 0.020 . 2 . . 353 . A 29 PRO HB3 . 34891 1 271 . 1 . 1 29 29 PRO HG2 H 1 2.058 0.020 . 2 . . 356 . A 29 PRO HG2 . 34891 1 272 . 1 . 1 29 29 PRO HG3 H 1 1.985 0.020 . 2 . . 357 . A 29 PRO HG3 . 34891 1 273 . 1 . 1 29 29 PRO HD2 H 1 3.683 0.020 . 2 . . 354 . A 29 PRO HD2 . 34891 1 274 . 1 . 1 29 29 PRO HD3 H 1 3.606 0.020 . 2 . . 355 . A 29 PRO HD3 . 34891 1 275 . 1 . 1 29 29 PRO C C 13 177.689 0.100 . 1 . . 346 . A 29 PRO C . 34891 1 276 . 1 . 1 29 29 PRO CA C 13 63.525 0.100 . 1 . . 347 . A 29 PRO CA . 34891 1 277 . 1 . 1 29 29 PRO CB C 13 31.820 0.100 . 1 . . 348 . A 29 PRO CB . 34891 1 278 . 1 . 1 29 29 PRO CG C 13 26.983 0.100 . 1 . . 350 . A 29 PRO CG . 34891 1 279 . 1 . 1 29 29 PRO CD C 13 49.433 0.100 . 1 . . 349 . A 29 PRO CD . 34891 1 280 . 1 . 1 30 30 SER H H 1 8.206 0.020 . 1 . . 361 . A 30 SER H . 34891 1 281 . 1 . 1 30 30 SER HA H 1 4.375 0.020 . 1 . . 362 . A 30 SER HA . 34891 1 282 . 1 . 1 30 30 SER HB2 H 1 3.957 0.020 . 2 . . 363 . A 30 SER HB2 . 34891 1 283 . 1 . 1 30 30 SER HB3 H 1 3.771 0.020 . 2 . . 364 . A 30 SER HB3 . 34891 1 284 . 1 . 1 30 30 SER C C 13 175.413 0.100 . 1 . . 358 . A 30 SER C . 34891 1 285 . 1 . 1 30 30 SER CA C 13 58.416 0.100 . 1 . . 359 . A 30 SER CA . 34891 1 286 . 1 . 1 30 30 SER CB C 13 63.903 0.100 . 1 . . 360 . A 30 SER CB . 34891 1 287 . 1 . 1 30 30 SER N N 15 113.929 0.100 . 1 . . 365 . A 30 SER N . 34891 1 288 . 1 . 1 31 31 ASP H H 1 8.640 0.020 . 1 . . 369 . A 31 ASP H . 34891 1 289 . 1 . 1 31 31 ASP HA H 1 4.059 0.020 . 1 . . 370 . A 31 ASP HA . 34891 1 290 . 1 . 1 31 31 ASP HB2 H 1 2.693 0.020 . 2 . . 371 . A 31 ASP HB2 . 34891 1 291 . 1 . 1 31 31 ASP HB3 H 1 2.634 0.020 . 2 . . 372 . A 31 ASP HB3 . 34891 1 292 . 1 . 1 31 31 ASP C C 13 175.988 0.100 . 1 . . 366 . A 31 ASP C . 34891 1 293 . 1 . 1 31 31 ASP CA C 13 54.872 0.100 . 1 . . 367 . A 31 ASP CA . 34891 1 294 . 1 . 1 31 31 ASP CB C 13 39.878 0.100 . 1 . . 368 . A 31 ASP CB . 34891 1 295 . 1 . 1 31 31 ASP N N 15 123.169 0.100 . 1 . . 373 . A 31 ASP N . 34891 1 296 . 1 . 1 32 32 LYS H H 1 7.935 0.020 . 1 . . 380 . A 32 LYS H . 34891 1 297 . 1 . 1 32 32 LYS HA H 1 4.332 0.020 . 1 . . 381 . A 32 LYS HA . 34891 1 298 . 1 . 1 32 32 LYS HB2 H 1 1.933 0.020 . 2 . . 382 . A 32 LYS HB2 . 34891 1 299 . 1 . 1 32 32 LYS HB3 H 1 1.577 0.020 . 2 . . 383 . A 32 LYS HB3 . 34891 1 300 . 1 . 1 32 32 LYS HG2 H 1 1.363 0.020 . 1 . . 386 . A 32 LYS HG2 . 34891 1 301 . 1 . 1 32 32 LYS HG3 H 1 1.363 0.020 . 1 . . 386 . A 32 LYS HG3 . 34891 1 302 . 1 . 1 32 32 LYS HD2 H 1 1.626 0.020 . 1 . . 384 . A 32 LYS HD2 . 34891 1 303 . 1 . 1 32 32 LYS HD3 H 1 1.626 0.020 . 1 . . 384 . A 32 LYS HD3 . 34891 1 304 . 1 . 1 32 32 LYS HE2 H 1 2.966 0.020 . 1 . . 385 . A 32 LYS HE2 . 34891 1 305 . 1 . 1 32 32 LYS HE3 H 1 2.966 0.020 . 1 . . 385 . A 32 LYS HE3 . 34891 1 306 . 1 . 1 32 32 LYS C C 13 176.530 0.100 . 1 . . 374 . A 32 LYS C . 34891 1 307 . 1 . 1 32 32 LYS CA C 13 55.551 0.100 . 1 . . 375 . A 32 LYS CA . 34891 1 308 . 1 . 1 32 32 LYS CB C 13 32.219 0.100 . 1 . . 376 . A 32 LYS CB . 34891 1 309 . 1 . 1 32 32 LYS CG C 13 24.626 0.100 . 1 . . 379 . A 32 LYS CG . 34891 1 310 . 1 . 1 32 32 LYS CD C 13 28.750 0.100 . 1 . . 377 . A 32 LYS CD . 34891 1 311 . 1 . 1 32 32 LYS CE C 13 42.082 0.100 . 1 . . 378 . A 32 LYS CE . 34891 1 312 . 1 . 1 32 32 LYS N N 15 118.326 0.100 . 1 . . 387 . A 32 LYS N . 34891 1 313 . 1 . 1 33 33 SER H H 1 7.681 0.020 . 1 . . 391 . A 33 SER H . 34891 1 314 . 1 . 1 33 33 SER HA H 1 4.327 0.020 . 1 . . 392 . A 33 SER HA . 34891 1 315 . 1 . 1 33 33 SER HB2 H 1 3.911 0.020 . 2 . . 393 . A 33 SER HB2 . 34891 1 316 . 1 . 1 33 33 SER HB3 H 1 4.053 0.020 . 2 . . 394 . A 33 SER HB3 . 34891 1 317 . 1 . 1 33 33 SER C C 13 174.603 0.100 . 1 . . 388 . A 33 SER C . 34891 1 318 . 1 . 1 33 33 SER CA C 13 58.296 0.100 . 1 . . 389 . A 33 SER CA . 34891 1 319 . 1 . 1 33 33 SER CB C 13 64.319 0.100 . 1 . . 390 . A 33 SER CB . 34891 1 320 . 1 . 1 33 33 SER N N 15 115.223 0.100 . 1 . . 395 . A 33 SER N . 34891 1 321 . 1 . 1 34 34 LYS H H 1 8.423 0.020 . 1 . . 402 . A 34 LYS H . 34891 1 322 . 1 . 1 34 34 LYS HA H 1 4.225 0.020 . 1 . . 403 . A 34 LYS HA . 34891 1 323 . 1 . 1 34 34 LYS HB2 H 1 1.736 0.020 . 1 . . 404 . A 34 LYS HB2 . 34891 1 324 . 1 . 1 34 34 LYS HB3 H 1 1.736 0.020 . 1 . . 404 . A 34 LYS HB3 . 34891 1 325 . 1 . 1 34 34 LYS HG2 H 1 1.361 0.020 . 1 . . 407 . A 34 LYS HG2 . 34891 1 326 . 1 . 1 34 34 LYS HG3 H 1 1.361 0.020 . 1 . . 407 . A 34 LYS HG3 . 34891 1 327 . 1 . 1 34 34 LYS HD2 H 1 1.640 0.020 . 1 . . 405 . A 34 LYS HD2 . 34891 1 328 . 1 . 1 34 34 LYS HD3 H 1 1.640 0.020 . 1 . . 405 . A 34 LYS HD3 . 34891 1 329 . 1 . 1 34 34 LYS HE2 H 1 2.937 0.020 . 1 . . 406 . A 34 LYS HE2 . 34891 1 330 . 1 . 1 34 34 LYS HE3 H 1 2.937 0.020 . 1 . . 406 . A 34 LYS HE3 . 34891 1 331 . 1 . 1 34 34 LYS C C 13 175.776 0.100 . 1 . . 396 . A 34 LYS C . 34891 1 332 . 1 . 1 34 34 LYS CA C 13 56.571 0.100 . 1 . . 397 . A 34 LYS CA . 34891 1 333 . 1 . 1 34 34 LYS CB C 13 33.534 0.100 . 1 . . 398 . A 34 LYS CB . 34891 1 334 . 1 . 1 34 34 LYS CG C 13 24.508 0.100 . 1 . . 401 . A 34 LYS CG . 34891 1 335 . 1 . 1 34 34 LYS CD C 13 29.209 0.100 . 1 . . 399 . A 34 LYS CD . 34891 1 336 . 1 . 1 34 34 LYS CE C 13 42.037 0.100 . 1 . . 400 . A 34 LYS CE . 34891 1 337 . 1 . 1 34 34 LYS N N 15 122.874 0.100 . 1 . . 408 . A 34 LYS N . 34891 1 338 . 1 . 1 35 35 VAL H H 1 8.480 0.020 . 1 . . 414 . A 35 VAL H . 34891 1 339 . 1 . 1 35 35 VAL HA H 1 3.951 0.020 . 1 . . 415 . A 35 VAL HA . 34891 1 340 . 1 . 1 35 35 VAL HB H 1 1.786 0.020 . 1 . . 416 . A 35 VAL HB . 34891 1 341 . 1 . 1 35 35 VAL HG11 H 1 0.626 0.020 . 2 . . 417 . A 35 VAL HG11 . 34891 1 342 . 1 . 1 35 35 VAL HG12 H 1 0.626 0.020 . 2 . . 417 . A 35 VAL HG12 . 34891 1 343 . 1 . 1 35 35 VAL HG13 H 1 0.626 0.020 . 2 . . 417 . A 35 VAL HG13 . 34891 1 344 . 1 . 1 35 35 VAL HG21 H 1 0.577 0.020 . 2 . . 418 . A 35 VAL HG21 . 34891 1 345 . 1 . 1 35 35 VAL HG22 H 1 0.577 0.020 . 2 . . 418 . A 35 VAL HG22 . 34891 1 346 . 1 . 1 35 35 VAL HG23 H 1 0.577 0.020 . 2 . . 418 . A 35 VAL HG23 . 34891 1 347 . 1 . 1 35 35 VAL C C 13 175.084 0.100 . 1 . . 409 . A 35 VAL C . 34891 1 348 . 1 . 1 35 35 VAL CA C 13 62.296 0.100 . 1 . . 410 . A 35 VAL CA . 34891 1 349 . 1 . 1 35 35 VAL CB C 13 32.340 0.100 . 1 . . 411 . A 35 VAL CB . 34891 1 350 . 1 . 1 35 35 VAL CG1 C 13 21.787 0.100 . 2 . . 412 . A 35 VAL CG1 . 34891 1 351 . 1 . 1 35 35 VAL CG2 C 13 21.475 0.100 . 2 . . 413 . A 35 VAL CG2 . 34891 1 352 . 1 . 1 35 35 VAL N N 15 124.487 0.100 . 1 . . 419 . A 35 VAL N . 34891 1 353 . 1 . 1 36 36 ILE H H 1 8.768 0.020 . 1 . . 426 . A 36 ILE H . 34891 1 354 . 1 . 1 36 36 ILE HA H 1 3.968 0.020 . 1 . . 427 . A 36 ILE HA . 34891 1 355 . 1 . 1 36 36 ILE HB H 1 0.535 0.020 . 1 . . 428 . A 36 ILE HB . 34891 1 356 . 1 . 1 36 36 ILE HG12 H 1 1.046 0.020 . 2 . . 430 . A 36 ILE HG12 . 34891 1 357 . 1 . 1 36 36 ILE HG13 H 1 0.924 0.020 . 2 . . 431 . A 36 ILE HG13 . 34891 1 358 . 1 . 1 36 36 ILE HG21 H 1 0.635 0.020 . 1 . . 432 . A 36 ILE HG21 . 34891 1 359 . 1 . 1 36 36 ILE HG22 H 1 0.635 0.020 . 1 . . 432 . A 36 ILE HG22 . 34891 1 360 . 1 . 1 36 36 ILE HG23 H 1 0.635 0.020 . 1 . . 432 . A 36 ILE HG23 . 34891 1 361 . 1 . 1 36 36 ILE HD11 H 1 0.597 0.020 . 1 . . 429 . A 36 ILE HD11 . 34891 1 362 . 1 . 1 36 36 ILE HD12 H 1 0.597 0.020 . 1 . . 429 . A 36 ILE HD12 . 34891 1 363 . 1 . 1 36 36 ILE HD13 H 1 0.597 0.020 . 1 . . 429 . A 36 ILE HD13 . 34891 1 364 . 1 . 1 36 36 ILE C C 13 174.297 0.100 . 1 . . 420 . A 36 ILE C . 34891 1 365 . 1 . 1 36 36 ILE CA C 13 59.444 0.100 . 1 . . 421 . A 36 ILE CA . 34891 1 366 . 1 . 1 36 36 ILE CB C 13 37.537 0.100 . 1 . . 422 . A 36 ILE CB . 34891 1 367 . 1 . 1 36 36 ILE CG1 C 13 27.224 0.100 . 1 . . 424 . A 36 ILE CG1 . 34891 1 368 . 1 . 1 36 36 ILE CG2 C 13 17.577 0.100 . 1 . . 425 . A 36 ILE CG2 . 34891 1 369 . 1 . 1 36 36 ILE CD1 C 13 11.358 0.100 . 1 . . 423 . A 36 ILE CD1 . 34891 1 370 . 1 . 1 36 36 ILE N N 15 131.404 0.100 . 1 . . 433 . A 36 ILE N . 34891 1 371 . 1 . 1 37 37 SER H H 1 8.118 0.020 . 1 . . 437 . A 37 SER H . 34891 1 372 . 1 . 1 37 37 SER HA H 1 5.197 0.020 . 1 . . 438 . A 37 SER HA . 34891 1 373 . 1 . 1 37 37 SER HB2 H 1 3.814 0.020 . 2 . . 439 . A 37 SER HB2 . 34891 1 374 . 1 . 1 37 37 SER HB3 H 1 3.726 0.020 . 2 . . 440 . A 37 SER HB3 . 34891 1 375 . 1 . 1 37 37 SER C C 13 174.163 0.100 . 1 . . 434 . A 37 SER C . 34891 1 376 . 1 . 1 37 37 SER CA C 13 56.562 0.100 . 1 . . 435 . A 37 SER CA . 34891 1 377 . 1 . 1 37 37 SER CB C 13 64.926 0.100 . 1 . . 436 . A 37 SER CB . 34891 1 378 . 1 . 1 37 37 SER N N 15 119.784 0.100 . 1 . . 441 . A 37 SER N . 34891 1 379 . 1 . 1 38 38 GLY H H 1 8.605 0.020 . 1 . . 444 . A 38 GLY H . 34891 1 380 . 1 . 1 38 38 GLY HA2 H 1 4.591 0.020 . 2 . . 445 . A 38 GLY HA2 . 34891 1 381 . 1 . 1 38 38 GLY HA3 H 1 3.979 0.020 . 2 . . 446 . A 38 GLY HA3 . 34891 1 382 . 1 . 1 38 38 GLY C C 13 173.739 0.100 . 1 . . 442 . A 38 GLY C . 34891 1 383 . 1 . 1 38 38 GLY CA C 13 46.119 0.100 . 1 . . 443 . A 38 GLY CA . 34891 1 384 . 1 . 1 38 38 GLY N N 15 111.162 0.100 . 1 . . 447 . A 38 GLY N . 34891 1 385 . 1 . 1 39 39 LYS H H 1 8.511 0.020 . 1 . . 454 . A 39 LYS H . 34891 1 386 . 1 . 1 39 39 LYS HA H 1 5.247 0.020 . 1 . . 455 . A 39 LYS HA . 34891 1 387 . 1 . 1 39 39 LYS HB2 H 1 1.623 0.020 . 2 . . 456 . A 39 LYS HB2 . 34891 1 388 . 1 . 1 39 39 LYS HB3 H 1 1.443 0.020 . 2 . . 457 . A 39 LYS HB3 . 34891 1 389 . 1 . 1 39 39 LYS HG2 H 1 1.368 0.020 . 2 . . 461 . A 39 LYS HG2 . 34891 1 390 . 1 . 1 39 39 LYS HG3 H 1 1.287 0.020 . 2 . . 462 . A 39 LYS HG3 . 34891 1 391 . 1 . 1 39 39 LYS HD2 H 1 1.580 0.020 . 2 . . 458 . A 39 LYS HD2 . 34891 1 392 . 1 . 1 39 39 LYS HD3 H 1 1.647 0.020 . 2 . . 459 . A 39 LYS HD3 . 34891 1 393 . 1 . 1 39 39 LYS HE2 H 1 2.958 0.020 . 1 . . 460 . A 39 LYS HE2 . 34891 1 394 . 1 . 1 39 39 LYS HE3 H 1 2.958 0.020 . 1 . . 460 . A 39 LYS HE3 . 34891 1 395 . 1 . 1 39 39 LYS C C 13 176.747 0.100 . 1 . . 448 . A 39 LYS C . 34891 1 396 . 1 . 1 39 39 LYS CA C 13 54.628 0.100 . 1 . . 449 . A 39 LYS CA . 34891 1 397 . 1 . 1 39 39 LYS CB C 13 37.156 0.100 . 1 . . 450 . A 39 LYS CB . 34891 1 398 . 1 . 1 39 39 LYS CG C 13 24.819 0.100 . 1 . . 453 . A 39 LYS CG . 34891 1 399 . 1 . 1 39 39 LYS CD C 13 29.499 0.100 . 1 . . 451 . A 39 LYS CD . 34891 1 400 . 1 . 1 39 39 LYS CE C 13 42.124 0.100 . 1 . . 452 . A 39 LYS CE . 34891 1 401 . 1 . 1 39 39 LYS N N 15 122.228 0.100 . 1 . . 463 . A 39 LYS N . 34891 1 402 . 1 . 1 40 40 CYS H H 1 8.904 0.020 . 1 . . 467 . A 40 CYS H . 34891 1 403 . 1 . 1 40 40 CYS HA H 1 4.787 0.020 . 1 . . 468 . A 40 CYS HA . 34891 1 404 . 1 . 1 40 40 CYS HB2 H 1 2.452 0.020 . 2 . . 469 . A 40 CYS HB2 . 34891 1 405 . 1 . 1 40 40 CYS HB3 H 1 3.177 0.020 . 2 . . 470 . A 40 CYS HB3 . 34891 1 406 . 1 . 1 40 40 CYS C C 13 174.338 0.100 . 1 . . 464 . A 40 CYS C . 34891 1 407 . 1 . 1 40 40 CYS CA C 13 54.723 0.100 . 1 . . 465 . A 40 CYS CA . 34891 1 408 . 1 . 1 40 40 CYS CB C 13 41.201 0.100 . 1 . . 466 . A 40 CYS CB . 34891 1 409 . 1 . 1 40 40 CYS N N 15 120.361 0.100 . 1 . . 471 . A 40 CYS N . 34891 1 410 . 1 . 1 41 41 GLU H H 1 9.298 0.020 . 1 . . 476 . A 41 GLU H . 34891 1 411 . 1 . 1 41 41 GLU HA H 1 4.621 0.020 . 1 . . 477 . A 41 GLU HA . 34891 1 412 . 1 . 1 41 41 GLU HB2 H 1 1.674 0.020 . 2 . . 478 . A 41 GLU HB2 . 34891 1 413 . 1 . 1 41 41 GLU HB3 H 1 2.213 0.020 . 2 . . 479 . A 41 GLU HB3 . 34891 1 414 . 1 . 1 41 41 GLU HG2 H 1 2.420 0.020 . 1 . . 480 . A 41 GLU HG2 . 34891 1 415 . 1 . 1 41 41 GLU HG3 H 1 2.420 0.020 . 1 . . 480 . A 41 GLU HG3 . 34891 1 416 . 1 . 1 41 41 GLU C C 13 174.904 0.100 . 1 . . 472 . A 41 GLU C . 34891 1 417 . 1 . 1 41 41 GLU CA C 13 53.752 0.100 . 1 . . 473 . A 41 GLU CA . 34891 1 418 . 1 . 1 41 41 GLU CB C 13 32.825 0.100 . 1 . . 474 . A 41 GLU CB . 34891 1 419 . 1 . 1 41 41 GLU CG C 13 32.856 0.100 . 1 . . 475 . A 41 GLU CG . 34891 1 420 . 1 . 1 41 41 GLU N N 15 124.578 0.100 . 1 . . 481 . A 41 GLU N . 34891 1 421 . 1 . 1 42 42 TRP H H 1 8.960 0.020 . 1 . . 485 . A 42 TRP H . 34891 1 422 . 1 . 1 42 42 TRP HA H 1 4.652 0.020 . 1 . . 486 . A 42 TRP HA . 34891 1 423 . 1 . 1 42 42 TRP HB2 H 1 3.020 0.020 . 2 . . 487 . A 42 TRP HB2 . 34891 1 424 . 1 . 1 42 42 TRP HB3 H 1 3.252 0.020 . 2 . . 488 . A 42 TRP HB3 . 34891 1 425 . 1 . 1 42 42 TRP HD1 H 1 7.257 0.020 . 1 . . 489 . A 42 TRP HD1 . 34891 1 426 . 1 . 1 42 42 TRP HE1 H 1 10.205 0.020 . 1 . . 490 . A 42 TRP HE1 . 34891 1 427 . 1 . 1 42 42 TRP HE3 H 1 7.066 0.020 . 1 . . 491 . A 42 TRP HE3 . 34891 1 428 . 1 . 1 42 42 TRP HZ2 H 1 7.489 0.020 . 1 . . 493 . A 42 TRP HZ2 . 34891 1 429 . 1 . 1 42 42 TRP HZ3 H 1 7.027 0.020 . 1 . . 494 . A 42 TRP HZ3 . 34891 1 430 . 1 . 1 42 42 TRP HH2 H 1 7.235 0.020 . 1 . . 492 . A 42 TRP HH2 . 34891 1 431 . 1 . 1 42 42 TRP C C 13 177.028 0.100 . 1 . . 482 . A 42 TRP C . 34891 1 432 . 1 . 1 42 42 TRP CA C 13 57.477 0.100 . 1 . . 483 . A 42 TRP CA . 34891 1 433 . 1 . 1 42 42 TRP CB C 13 29.146 0.100 . 1 . . 484 . A 42 TRP CB . 34891 1 434 . 1 . 1 42 42 TRP N N 15 123.647 0.100 . 1 . . 495 . A 42 TRP N . 34891 1 435 . 1 . 1 42 42 TRP NE1 N 15 128.001 0.100 . 1 . . 496 . A 42 TRP NE1 . 34891 1 436 . 1 . 1 43 43 GLN H H 1 9.341 0.020 . 1 . . 501 . A 43 GLN H . 34891 1 437 . 1 . 1 43 43 GLN HA H 1 4.612 0.020 . 1 . . 502 . A 43 GLN HA . 34891 1 438 . 1 . 1 43 43 GLN HB2 H 1 1.978 0.020 . 1 . . 503 . A 43 GLN HB2 . 34891 1 439 . 1 . 1 43 43 GLN HB3 H 1 1.978 0.020 . 1 . . 503 . A 43 GLN HB3 . 34891 1 440 . 1 . 1 43 43 GLN HG2 H 1 2.227 0.020 . 1 . . 506 . A 43 GLN HG2 . 34891 1 441 . 1 . 1 43 43 GLN HG3 H 1 2.227 0.020 . 1 . . 506 . A 43 GLN HG3 . 34891 1 442 . 1 . 1 43 43 GLN HE21 H 1 7.516 0.020 . 2 . . 504 . A 43 GLN HE21 . 34891 1 443 . 1 . 1 43 43 GLN HE22 H 1 6.758 0.020 . 2 . . 505 . A 43 GLN HE22 . 34891 1 444 . 1 . 1 43 43 GLN C C 13 176.134 0.100 . 1 . . 497 . A 43 GLN C . 34891 1 445 . 1 . 1 43 43 GLN CA C 13 55.577 0.100 . 1 . . 498 . A 43 GLN CA . 34891 1 446 . 1 . 1 43 43 GLN CB C 13 31.406 0.100 . 1 . . 499 . A 43 GLN CB . 34891 1 447 . 1 . 1 43 43 GLN CG C 13 33.918 0.100 . 1 . . 500 . A 43 GLN CG . 34891 1 448 . 1 . 1 43 43 GLN N N 15 125.893 0.100 . 1 . . 507 . A 43 GLN N . 34891 1 449 . 1 . 1 43 43 GLN NE2 N 15 111.664 0.100 . 1 . . 508 . A 43 GLN NE2 . 34891 1 450 . 1 . 1 44 44 GLY H H 1 9.190 0.020 . 1 . . 511 . A 44 GLY H . 34891 1 451 . 1 . 1 44 44 GLY HA2 H 1 3.859 0.020 . 1 . . 512 . A 44 GLY HA2 . 34891 1 452 . 1 . 1 44 44 GLY HA3 H 1 3.859 0.020 . 1 . . 512 . A 44 GLY HA3 . 34891 1 453 . 1 . 1 44 44 GLY C C 13 175.500 0.100 . 1 . . 509 . A 44 GLY C . 34891 1 454 . 1 . 1 44 44 GLY CA C 13 47.159 0.100 . 1 . . 510 . A 44 GLY CA . 34891 1 455 . 1 . 1 44 44 GLY N N 15 116.374 0.100 . 1 . . 513 . A 44 GLY N . 34891 1 456 . 1 . 1 45 45 GLY H H 1 8.647 0.020 . 1 . . 516 . A 45 GLY H . 34891 1 457 . 1 . 1 45 45 GLY HA2 H 1 4.124 0.020 . 2 . . 517 . A 45 GLY HA2 . 34891 1 458 . 1 . 1 45 45 GLY HA3 H 1 3.717 0.020 . 2 . . 518 . A 45 GLY HA3 . 34891 1 459 . 1 . 1 45 45 GLY C C 13 173.269 0.100 . 1 . . 514 . A 45 GLY C . 34891 1 460 . 1 . 1 45 45 GLY CA C 13 45.102 0.100 . 1 . . 515 . A 45 GLY CA . 34891 1 461 . 1 . 1 45 45 GLY N N 15 106.200 0.100 . 1 . . 556 . A 45 GLY N . 34891 1 462 . 1 . 1 46 46 GLN H H 1 7.507 0.020 . 1 . . 523 . A 46 GLN H . 34891 1 463 . 1 . 1 46 46 GLN HA H 1 4.860 0.020 . 1 . . 524 . A 46 GLN HA . 34891 1 464 . 1 . 1 46 46 GLN HB2 H 1 2.137 0.020 . 2 . . 525 . A 46 GLN HB2 . 34891 1 465 . 1 . 1 46 46 GLN HB3 H 1 1.936 0.020 . 2 . . 526 . A 46 GLN HB3 . 34891 1 466 . 1 . 1 46 46 GLN HG2 H 1 2.344 0.020 . 1 . . 529 . A 46 GLN HG2 . 34891 1 467 . 1 . 1 46 46 GLN HG3 H 1 2.344 0.020 . 1 . . 529 . A 46 GLN HG3 . 34891 1 468 . 1 . 1 46 46 GLN HE21 H 1 7.634 0.020 . 2 . . 527 . A 46 GLN HE21 . 34891 1 469 . 1 . 1 46 46 GLN HE22 H 1 6.651 0.020 . 2 . . 528 . A 46 GLN HE22 . 34891 1 470 . 1 . 1 46 46 GLN C C 13 173.576 0.100 . 1 . . 519 . A 46 GLN C . 34891 1 471 . 1 . 1 46 46 GLN CA C 13 53.603 0.100 . 1 . . 520 . A 46 GLN CA . 34891 1 472 . 1 . 1 46 46 GLN CB C 13 32.471 0.100 . 1 . . 521 . A 46 GLN CB . 34891 1 473 . 1 . 1 46 46 GLN CG C 13 33.043 0.100 . 1 . . 522 . A 46 GLN CG . 34891 1 474 . 1 . 1 46 46 GLN N N 15 116.467 0.100 . 1 . . 530 . A 46 GLN N . 34891 1 475 . 1 . 1 46 46 GLN NE2 N 15 110.819 0.100 . 1 . . 531 . A 46 GLN NE2 . 34891 1 476 . 1 . 1 47 47 LEU H H 1 9.027 0.020 . 1 . . 538 . A 47 LEU H . 34891 1 477 . 1 . 1 47 47 LEU HA H 1 4.048 0.020 . 1 . . 539 . A 47 LEU HA . 34891 1 478 . 1 . 1 47 47 LEU HB2 H 1 0.827 0.020 . 2 . . 540 . A 47 LEU HB2 . 34891 1 479 . 1 . 1 47 47 LEU HB3 H 1 0.777 0.020 . 2 . . 541 . A 47 LEU HB3 . 34891 1 480 . 1 . 1 47 47 LEU HG H 1 0.469 0.020 . 1 . . 544 . A 47 LEU HG . 34891 1 481 . 1 . 1 47 47 LEU HD11 H 1 0.023 0.020 . 2 . . 542 . A 47 LEU HD11 . 34891 1 482 . 1 . 1 47 47 LEU HD12 H 1 0.023 0.020 . 2 . . 542 . A 47 LEU HD12 . 34891 1 483 . 1 . 1 47 47 LEU HD13 H 1 0.023 0.020 . 2 . . 542 . A 47 LEU HD13 . 34891 1 484 . 1 . 1 47 47 LEU HD21 H 1 -0.087 0.020 . 2 . . 543 . A 47 LEU HD21 . 34891 1 485 . 1 . 1 47 47 LEU HD22 H 1 -0.087 0.020 . 2 . . 543 . A 47 LEU HD22 . 34891 1 486 . 1 . 1 47 47 LEU HD23 H 1 -0.087 0.020 . 2 . . 543 . A 47 LEU HD23 . 34891 1 487 . 1 . 1 47 47 LEU C C 13 175.361 0.100 . 1 . . 532 . A 47 LEU C . 34891 1 488 . 1 . 1 47 47 LEU CA C 13 54.099 0.100 . 1 . . 533 . A 47 LEU CA . 34891 1 489 . 1 . 1 47 47 LEU CB C 13 42.382 0.100 . 1 . . 534 . A 47 LEU CB . 34891 1 490 . 1 . 1 47 47 LEU CG C 13 26.141 0.100 . 1 . . 537 . A 47 LEU CG . 34891 1 491 . 1 . 1 47 47 LEU CD1 C 13 23.771 0.100 . 1 . . 535 . A 47 LEU CD1 . 34891 1 492 . 1 . 1 47 47 LEU CD2 C 13 23.047 0.100 . 1 . . 536 . A 47 LEU CD2 . 34891 1 493 . 1 . 1 47 47 LEU N N 15 125.281 0.100 . 1 . . 545 . A 47 LEU N . 34891 1 494 . 1 . 1 48 48 ASN H H 1 8.919 0.020 . 1 . . 549 . A 48 ASN H . 34891 1 495 . 1 . 1 48 48 ASN HA H 1 4.746 0.020 . 1 . . 550 . A 48 ASN HA . 34891 1 496 . 1 . 1 48 48 ASN HB2 H 1 2.313 0.020 . 2 . . 551 . A 48 ASN HB2 . 34891 1 497 . 1 . 1 48 48 ASN HB3 H 1 2.138 0.020 . 2 . . 552 . A 48 ASN HB3 . 34891 1 498 . 1 . 1 48 48 ASN HD21 H 1 6.972 0.020 . 2 . . 553 . A 48 ASN HD21 . 34891 1 499 . 1 . 1 48 48 ASN HD22 H 1 6.893 0.020 . 2 . . 554 . A 48 ASN HD22 . 34891 1 500 . 1 . 1 48 48 ASN C C 13 174.152 0.100 . 1 . . 546 . A 48 ASN C . 34891 1 501 . 1 . 1 48 48 ASN CA C 13 51.088 0.100 . 1 . . 547 . A 48 ASN CA . 34891 1 502 . 1 . 1 48 48 ASN CB C 13 44.714 0.100 . 1 . . 548 . A 48 ASN CB . 34891 1 503 . 1 . 1 48 48 ASN N N 15 120.988 0.100 . 1 . . 555 . A 48 ASN N . 34891 1 504 . 1 . 1 49 49 CYS H H 1 7.843 0.020 . 1 . . 560 . A 49 CYS H . 34891 1 505 . 1 . 1 49 49 CYS HA H 1 4.373 0.020 . 1 . . 561 . A 49 CYS HA . 34891 1 506 . 1 . 1 49 49 CYS HB2 H 1 2.791 0.020 . 2 . . 562 . A 49 CYS HB2 . 34891 1 507 . 1 . 1 49 49 CYS HB3 H 1 2.897 0.020 . 2 . . 563 . A 49 CYS HB3 . 34891 1 508 . 1 . 1 49 49 CYS C C 13 171.945 0.100 . 1 . . 557 . A 49 CYS C . 34891 1 509 . 1 . 1 49 49 CYS CA C 13 55.955 0.100 . 1 . . 558 . A 49 CYS CA . 34891 1 510 . 1 . 1 49 49 CYS CB C 13 41.234 0.100 . 1 . . 559 . A 49 CYS CB . 34891 1 511 . 1 . 1 49 49 CYS N N 15 121.241 0.100 . 1 . . 564 . A 49 CYS N . 34891 1 512 . 1 . 1 50 50 ILE H H 1 8.749 0.020 . 1 . . 571 . A 50 ILE H . 34891 1 513 . 1 . 1 50 50 ILE HA H 1 4.280 0.020 . 1 . . 572 . A 50 ILE HA . 34891 1 514 . 1 . 1 50 50 ILE HB H 1 1.997 0.020 . 1 . . 573 . A 50 ILE HB . 34891 1 515 . 1 . 1 50 50 ILE HG12 H 1 1.454 0.020 . 2 . . 575 . A 50 ILE HG12 . 34891 1 516 . 1 . 1 50 50 ILE HG13 H 1 1.332 0.020 . 2 . . 576 . A 50 ILE HG13 . 34891 1 517 . 1 . 1 50 50 ILE HG21 H 1 0.909 0.020 . 1 . . 577 . A 50 ILE HG21 . 34891 1 518 . 1 . 1 50 50 ILE HG22 H 1 0.909 0.020 . 1 . . 577 . A 50 ILE HG22 . 34891 1 519 . 1 . 1 50 50 ILE HG23 H 1 0.909 0.020 . 1 . . 577 . A 50 ILE HG23 . 34891 1 520 . 1 . 1 50 50 ILE HD11 H 1 0.642 0.020 . 1 . . 574 . A 50 ILE HD11 . 34891 1 521 . 1 . 1 50 50 ILE HD12 H 1 0.642 0.020 . 1 . . 574 . A 50 ILE HD12 . 34891 1 522 . 1 . 1 50 50 ILE HD13 H 1 0.642 0.020 . 1 . . 574 . A 50 ILE HD13 . 34891 1 523 . 1 . 1 50 50 ILE C C 13 175.469 0.100 . 1 . . 565 . A 50 ILE C . 34891 1 524 . 1 . 1 50 50 ILE CA C 13 59.063 0.100 . 1 . . 566 . A 50 ILE CA . 34891 1 525 . 1 . 1 50 50 ILE CB C 13 38.271 0.100 . 1 . . 567 . A 50 ILE CB . 34891 1 526 . 1 . 1 50 50 ILE CG1 C 13 26.756 0.100 . 1 . . 569 . A 50 ILE CG1 . 34891 1 527 . 1 . 1 50 50 ILE CG2 C 13 17.082 0.100 . 1 . . 570 . A 50 ILE CG2 . 34891 1 528 . 1 . 1 50 50 ILE CD1 C 13 10.836 0.100 . 1 . . 568 . A 50 ILE CD1 . 34891 1 529 . 1 . 1 50 50 ILE N N 15 131.171 0.100 . 1 . . 578 . A 50 ILE N . 34891 1 530 . 1 . 1 51 51 ALA H H 1 8.574 0.020 . 1 . . 582 . A 51 ALA H . 34891 1 531 . 1 . 1 51 51 ALA HA H 1 4.488 0.020 . 1 . . 583 . A 51 ALA HA . 34891 1 532 . 1 . 1 51 51 ALA HB1 H 1 1.391 0.020 . 1 . . 584 . A 51 ALA HB1 . 34891 1 533 . 1 . 1 51 51 ALA HB2 H 1 1.391 0.020 . 1 . . 584 . A 51 ALA HB2 . 34891 1 534 . 1 . 1 51 51 ALA HB3 H 1 1.391 0.020 . 1 . . 584 . A 51 ALA HB3 . 34891 1 535 . 1 . 1 51 51 ALA C C 13 176.966 0.100 . 1 . . 579 . A 51 ALA C . 34891 1 536 . 1 . 1 51 51 ALA CA C 13 52.649 0.100 . 1 . . 580 . A 51 ALA CA . 34891 1 537 . 1 . 1 51 51 ALA CB C 13 19.731 0.100 . 1 . . 581 . A 51 ALA CB . 34891 1 538 . 1 . 1 51 51 ALA N N 15 130.510 0.100 . 1 . . 585 . A 51 ALA N . 34891 1 539 . 1 . 1 52 52 THR H H 1 7.958 0.020 . 1 . . 590 . A 52 THR H . 34891 1 540 . 1 . 1 52 52 THR HA H 1 4.178 0.020 . 1 . . 591 . A 52 THR HA . 34891 1 541 . 1 . 1 52 52 THR HB H 1 4.232 0.020 . 1 . . 592 . A 52 THR HB . 34891 1 542 . 1 . 1 52 52 THR HG21 H 1 1.191 0.020 . 1 . . 593 . A 52 THR HG21 . 34891 1 543 . 1 . 1 52 52 THR HG22 H 1 1.191 0.020 . 1 . . 593 . A 52 THR HG22 . 34891 1 544 . 1 . 1 52 52 THR HG23 H 1 1.191 0.020 . 1 . . 593 . A 52 THR HG23 . 34891 1 545 . 1 . 1 52 52 THR C C 13 179.198 0.100 . 1 . . 586 . A 52 THR C . 34891 1 546 . 1 . 1 52 52 THR CA C 13 63.062 0.100 . 1 . . 587 . A 52 THR CA . 34891 1 547 . 1 . 1 52 52 THR CB C 13 70.437 0.100 . 1 . . 588 . A 52 THR CB . 34891 1 548 . 1 . 1 52 52 THR CG2 C 13 22.090 0.100 . 1 . . 589 . A 52 THR CG2 . 34891 1 549 . 1 . 1 52 52 THR N N 15 119.779 0.100 . 1 . . 594 . A 52 THR N . 34891 1 stop_ save_