data_30289 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30289 _Entry.Title ; Solution NMR Structure of the C-terminal Headpiece Domain of Villin 4 from A.thaliana, the First Non-Vertebrate Headpiece Structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-01 _Entry.Accession_date 2017-05-01 _Entry.Last_release_date 2017-05-04 _Entry.Original_release_date 2017-05-04 _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 H. Miears H. L. . . 30289 2 S. Smirnov S. L. . . 30289 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30289 headpiece . 30289 villin . 30289 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30289 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 253 30289 '15N chemical shifts' 66 30289 '1H chemical shifts' 320 30289 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 . . 2017-05-08 . original BMRB . 30289 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5VNT 'BMRB Entry Tracking System' 30289 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30289 _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 ; Solution NMR Structure of the C-terminal Headpiece Domain of Villin 4 from A.thaliana, the First Non-Vertebrate Headpiece Structure ; _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 H. Miears H. L. . . 30289 1 2 S. Smirnov S. L. . . 30289 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30289 _Assembly.ID 1 _Assembly.Name Villin-4 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30289 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30289 _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 ; LPAHPYDRLKTTSTDPVSDI DVTRREAYLSSEEFKEKFGM TKEAFYKLPKWKQNKFKMAV QLF ; _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'unp residues 921-983' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7500.623 _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 20 LEU . 30289 1 2 21 PRO . 30289 1 3 22 ALA . 30289 1 4 23 HIS . 30289 1 5 24 PRO . 30289 1 6 25 TYR . 30289 1 7 26 ASP . 30289 1 8 27 ARG . 30289 1 9 28 LEU . 30289 1 10 29 LYS . 30289 1 11 30 THR . 30289 1 12 31 THR . 30289 1 13 32 SER . 30289 1 14 33 THR . 30289 1 15 34 ASP . 30289 1 16 35 PRO . 30289 1 17 36 VAL . 30289 1 18 37 SER . 30289 1 19 38 ASP . 30289 1 20 39 ILE . 30289 1 21 40 ASP . 30289 1 22 41 VAL . 30289 1 23 42 THR . 30289 1 24 43 ARG . 30289 1 25 44 ARG . 30289 1 26 45 GLU . 30289 1 27 46 ALA . 30289 1 28 47 TYR . 30289 1 29 48 LEU . 30289 1 30 49 SER . 30289 1 31 50 SER . 30289 1 32 51 GLU . 30289 1 33 52 GLU . 30289 1 34 53 PHE . 30289 1 35 54 LYS . 30289 1 36 55 GLU . 30289 1 37 56 LYS . 30289 1 38 57 PHE . 30289 1 39 58 GLY . 30289 1 40 59 MET . 30289 1 41 60 THR . 30289 1 42 61 LYS . 30289 1 43 62 GLU . 30289 1 44 63 ALA . 30289 1 45 64 PHE . 30289 1 46 65 TYR . 30289 1 47 66 LYS . 30289 1 48 67 LEU . 30289 1 49 68 PRO . 30289 1 50 69 LYS . 30289 1 51 70 TRP . 30289 1 52 71 LYS . 30289 1 53 72 GLN . 30289 1 54 73 ASN . 30289 1 55 74 LYS . 30289 1 56 75 PHE . 30289 1 57 76 LYS . 30289 1 58 77 MET . 30289 1 59 78 ALA . 30289 1 60 79 VAL . 30289 1 61 80 GLN . 30289 1 62 81 LEU . 30289 1 63 82 PHE . 30289 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 . LEU 1 1 30289 1 . PRO 2 2 30289 1 . ALA 3 3 30289 1 . HIS 4 4 30289 1 . PRO 5 5 30289 1 . TYR 6 6 30289 1 . ASP 7 7 30289 1 . ARG 8 8 30289 1 . LEU 9 9 30289 1 . LYS 10 10 30289 1 . THR 11 11 30289 1 . THR 12 12 30289 1 . SER 13 13 30289 1 . THR 14 14 30289 1 . ASP 15 15 30289 1 . PRO 16 16 30289 1 . VAL 17 17 30289 1 . SER 18 18 30289 1 . ASP 19 19 30289 1 . ILE 20 20 30289 1 . ASP 21 21 30289 1 . VAL 22 22 30289 1 . THR 23 23 30289 1 . ARG 24 24 30289 1 . ARG 25 25 30289 1 . GLU 26 26 30289 1 . ALA 27 27 30289 1 . TYR 28 28 30289 1 . LEU 29 29 30289 1 . SER 30 30 30289 1 . SER 31 31 30289 1 . GLU 32 32 30289 1 . GLU 33 33 30289 1 . PHE 34 34 30289 1 . LYS 35 35 30289 1 . GLU 36 36 30289 1 . LYS 37 37 30289 1 . PHE 38 38 30289 1 . GLY 39 39 30289 1 . MET 40 40 30289 1 . THR 41 41 30289 1 . LYS 42 42 30289 1 . GLU 43 43 30289 1 . ALA 44 44 30289 1 . PHE 45 45 30289 1 . TYR 46 46 30289 1 . LYS 47 47 30289 1 . LEU 48 48 30289 1 . PRO 49 49 30289 1 . LYS 50 50 30289 1 . TRP 51 51 30289 1 . LYS 52 52 30289 1 . GLN 53 53 30289 1 . ASN 54 54 30289 1 . LYS 55 55 30289 1 . PHE 56 56 30289 1 . LYS 57 57 30289 1 . MET 58 58 30289 1 . ALA 59 59 30289 1 . VAL 60 60 30289 1 . GLN 61 61 30289 1 . LEU 62 62 30289 1 . PHE 63 63 30289 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 30289 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 3702 organism . 'Arabidopsis thaliana' 'Mouse-ear cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . 'VLN4, At4g30160, F6G3.190, F9N11.10' . 30289 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 30289 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30289 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30289 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PIPES none . . . . . . 20.0 . . mM . . . . 30289 1 2 atVHP none . . 1 $entity_1 . . 1.0 . . mM . . . . 30289 1 3 'sodium azide' none . . . . . . 0.01 . . % . . . . 30289 1 4 'sodium chloride' none . . . . . . 50 . . mM . . . . 30289 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30289 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PIPES none . . . . . . 20.0 . . mM . . . . 30289 2 2 atVHP none . . 1 $entity_1 . . 1.0 . . mM . . . . 30289 2 3 'sodium azide' none . . . . . . 0.01 . . % . . . . 30289 2 4 'sodium chloride' none . . . . . . 50 . . mM . . . . 30289 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30289 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 30289 1 pH 6.8 . pH 30289 1 pressure 1 . atm 30289 1 temperature 298 . K 30289 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30289 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30289 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30289 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30289 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30289 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30289 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30289 _Software.ID 3 _Software.Name NMRPipe _Software.Version 8.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30289 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30289 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30289 _Software.ID 4 _Software.Name NMRView _Software.Version 9.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30289 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30289 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30289 _Software.ID 5 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30289 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30289 5 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 30289 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30289 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30289 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'TCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 30289 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 500 . . . 30289 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 30289 1 3 NMR_spectrometer_3 Bruker AvanceIII . 850 . . . 30289 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 30289 _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 15N-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30289 1 2 13C-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30289 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 10 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 11 '3D HCC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 12 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30289 1 13 '2D HBCBCGCDHD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30289 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 30289 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 43.0 internal indirect 1.0 . . . . . 30289 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30289 1 N 15 DSS nitrogen . . . . ppm 117.5 internal indirect 1.0 . . . . . 30289 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 30289 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 15N-HSQC . . . 30289 1 2 13C-HSQC . . . 30289 1 3 '3D HNCACB' . . . 30289 1 4 '3D CBCA(CO)NH' . . . 30289 1 5 '3D HNCO' . . . 30289 1 6 '3D HN(CA)CO' . . . 30289 1 7 '3D 1H-15N NOESY' . . . 30289 1 8 '3D 1H-13C NOESY aliphatic' . . . 30289 1 9 '3D 1H-13C NOESY aromatic' . . . 30289 1 10 '3D C(CO)NH' . . . 30289 1 11 '3D HCC(CO)NH' . . . 30289 1 12 '3D HBHA(CO)NH' . . . 30289 1 13 '2D HBCBCGCDHD' . . . 30289 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 1 1 LEU H H 1 8.066 . . . . . . . 20 LEU H . 30289 1 2 . 1 1 1 1 LEU C C 13 174.812 . . . . . . . 20 LEU C . 30289 1 3 . 1 1 1 1 LEU CA C 13 52.826 . . . . . . . 20 LEU CA . 30289 1 4 . 1 1 1 1 LEU CB C 13 41.543 . . . . . . . 20 LEU CB . 30289 1 5 . 1 1 1 1 LEU N N 15 124.329 . . . . . . . 20 LEU N . 30289 1 6 . 1 1 2 2 PRO HA H 1 4.303 . . . . . . . 21 PRO HA . 30289 1 7 . 1 1 2 2 PRO HB2 H 1 2.160 . . . . . . . 21 PRO HB2 . 30289 1 8 . 1 1 2 2 PRO HB3 H 1 1.540 . . . . . . . 21 PRO HB3 . 30289 1 9 . 1 1 2 2 PRO CA C 13 62.660 . . . . . . . 21 PRO CA . 30289 1 10 . 1 1 2 2 PRO CB C 13 32.140 . . . . . . . 21 PRO CB . 30289 1 11 . 1 1 2 2 PRO CG C 13 27.252 . . . . . . . 21 PRO CG . 30289 1 12 . 1 1 3 3 ALA H H 1 7.652 . . . . . . . 22 ALA H . 30289 1 13 . 1 1 3 3 ALA HA H 1 5.237 . . . . . . . 22 ALA HA . 30289 1 14 . 1 1 3 3 ALA HB1 H 1 1.220 . . . . . . . 22 ALA HB1 . 30289 1 15 . 1 1 3 3 ALA HB2 H 1 1.220 . . . . . . . 22 ALA HB2 . 30289 1 16 . 1 1 3 3 ALA HB3 H 1 1.220 . . . . . . . 22 ALA HB3 . 30289 1 17 . 1 1 3 3 ALA C C 13 178.084 . . . . . . . 22 ALA C . 30289 1 18 . 1 1 3 3 ALA CA C 13 50.095 . . . . . . . 22 ALA CA . 30289 1 19 . 1 1 3 3 ALA CB C 13 19.704 . . . . . . . 22 ALA CB . 30289 1 20 . 1 1 3 3 ALA N N 15 120.588 . . . . . . . 22 ALA N . 30289 1 21 . 1 1 4 4 HIS H H 1 9.011 . . . . . . . 23 HIS H . 30289 1 22 . 1 1 4 4 HIS HA H 1 5.332 . . . . . . . 23 HIS HA . 30289 1 23 . 1 1 4 4 HIS HB2 H 1 2.740 . . . . . . . 23 HIS HB2 . 30289 1 24 . 1 1 4 4 HIS HB3 H 1 2.520 . . . . . . . 23 HIS HB3 . 30289 1 25 . 1 1 4 4 HIS HD2 H 1 6.490 . . . . . . . 23 HIS HD2 . 30289 1 26 . 1 1 4 4 HIS C C 13 173.127 . . . . . . . 23 HIS C . 30289 1 27 . 1 1 4 4 HIS CA C 13 53.149 . . . . . . . 23 HIS CA . 30289 1 28 . 1 1 4 4 HIS CB C 13 33.724 . . . . . . . 23 HIS CB . 30289 1 29 . 1 1 4 4 HIS CD2 C 13 117.758 . . . . . . . 23 HIS CD2 . 30289 1 30 . 1 1 4 4 HIS N N 15 120.710 . . . . . . . 23 HIS N . 30289 1 31 . 1 1 5 5 PRO HA H 1 4.731 . . . . . . . 24 PRO HA . 30289 1 32 . 1 1 5 5 PRO HB2 H 1 2.679 . . . . . . . 24 PRO HB2 . 30289 1 33 . 1 1 5 5 PRO HB3 H 1 1.961 . . . . . . . 24 PRO HB3 . 30289 1 34 . 1 1 5 5 PRO CA C 13 62.303 . . . . . . . 24 PRO CA . 30289 1 35 . 1 1 5 5 PRO CB C 13 32.629 . . . . . . . 24 PRO CB . 30289 1 36 . 1 1 5 5 PRO CG C 13 27.793 . . . . . . . 24 PRO CG . 30289 1 37 . 1 1 5 5 PRO N N 15 134.493 . . . . . . . 24 PRO N . 30289 1 38 . 1 1 6 6 TYR H H 1 9.882 . . . . . . . 25 TYR H . 30289 1 39 . 1 1 6 6 TYR HA H 1 3.981 . . . . . . . 25 TYR HA . 30289 1 40 . 1 1 6 6 TYR HB2 H 1 3.089 . . . . . . . 25 TYR HB2 . 30289 1 41 . 1 1 6 6 TYR HB3 H 1 2.950 . . . . . . . 25 TYR HB3 . 30289 1 42 . 1 1 6 6 TYR HD1 H 1 7.054 . . . . . . . 25 TYR HD1 . 30289 1 43 . 1 1 6 6 TYR HD2 H 1 7.054 . . . . . . . 25 TYR HD2 . 30289 1 44 . 1 1 6 6 TYR HE1 H 1 6.836 . . . . . . . 25 TYR HE1 . 30289 1 45 . 1 1 6 6 TYR HE2 H 1 6.836 . . . . . . . 25 TYR HE2 . 30289 1 46 . 1 1 6 6 TYR C C 13 176.871 . . . . . . . 25 TYR C . 30289 1 47 . 1 1 6 6 TYR CA C 13 62.564 . . . . . . . 25 TYR CA . 30289 1 48 . 1 1 6 6 TYR CB C 13 38.077 . . . . . . . 25 TYR CB . 30289 1 49 . 1 1 6 6 TYR CD1 C 13 133.165 . . . . . . . 25 TYR CD1 . 30289 1 50 . 1 1 6 6 TYR CD2 C 13 133.165 . . . . . . . 25 TYR CD2 . 30289 1 51 . 1 1 6 6 TYR CE1 C 13 117.923 . . . . . . . 25 TYR CE1 . 30289 1 52 . 1 1 6 6 TYR CE2 C 13 117.923 . . . . . . . 25 TYR CE2 . 30289 1 53 . 1 1 6 6 TYR N N 15 127.170 . . . . . . . 25 TYR N . 30289 1 54 . 1 1 7 7 ASP H H 1 9.003 . . . . . . . 26 ASP H . 30289 1 55 . 1 1 7 7 ASP HA H 1 4.061 . . . . . . . 26 ASP HA . 30289 1 56 . 1 1 7 7 ASP HB2 H 1 2.650 . . . . . . . 26 ASP HB2 . 30289 1 57 . 1 1 7 7 ASP HB3 H 1 2.590 . . . . . . . 26 ASP HB3 . 30289 1 58 . 1 1 7 7 ASP C C 13 177.889 . . . . . . . 26 ASP C . 30289 1 59 . 1 1 7 7 ASP CA C 13 57.419 . . . . . . . 26 ASP CA . 30289 1 60 . 1 1 7 7 ASP CB C 13 40.922 . . . . . . . 26 ASP CB . 30289 1 61 . 1 1 7 7 ASP N N 15 115.049 . . . . . . . 26 ASP N . 30289 1 62 . 1 1 8 8 ARG H H 1 7.763 . . . . . . . 27 ARG H . 30289 1 63 . 1 1 8 8 ARG C C 13 175.618 . . . . . . . 27 ARG C . 30289 1 64 . 1 1 8 8 ARG CA C 13 56.742 . . . . . . . 27 ARG CA . 30289 1 65 . 1 1 8 8 ARG CB C 13 33.161 . . . . . . . 27 ARG CB . 30289 1 66 . 1 1 8 8 ARG CG C 13 29.639 . . . . . . . 27 ARG CG . 30289 1 67 . 1 1 8 8 ARG N N 15 114.870 . . . . . . . 27 ARG N . 30289 1 68 . 1 1 9 9 LEU H H 1 7.430 . . . . . . . 28 LEU H . 30289 1 69 . 1 1 9 9 LEU HA H 1 4.088 . . . . . . . 28 LEU HA . 30289 1 70 . 1 1 9 9 LEU HB2 H 1 1.625 . . . . . . . 28 LEU HB2 . 30289 1 71 . 1 1 9 9 LEU HB3 H 1 1.254 . . . . . . . 28 LEU HB3 . 30289 1 72 . 1 1 9 9 LEU HG H 1 1.451 . . . . . . . 28 LEU HG . 30289 1 73 . 1 1 9 9 LEU HD11 H 1 0.741 . . . . . . . 28 LEU HD11 . 30289 1 74 . 1 1 9 9 LEU HD12 H 1 0.741 . . . . . . . 28 LEU HD12 . 30289 1 75 . 1 1 9 9 LEU HD13 H 1 0.741 . . . . . . . 28 LEU HD13 . 30289 1 76 . 1 1 9 9 LEU HD21 H 1 1.034 . . . . . . . 28 LEU HD21 . 30289 1 77 . 1 1 9 9 LEU HD22 H 1 1.034 . . . . . . . 28 LEU HD22 . 30289 1 78 . 1 1 9 9 LEU HD23 H 1 1.034 . . . . . . . 28 LEU HD23 . 30289 1 79 . 1 1 9 9 LEU C C 13 176.377 . . . . . . . 28 LEU C . 30289 1 80 . 1 1 9 9 LEU CA C 13 55.140 . . . . . . . 28 LEU CA . 30289 1 81 . 1 1 9 9 LEU CB C 13 46.282 . . . . . . . 28 LEU CB . 30289 1 82 . 1 1 9 9 LEU CG C 13 26.373 . . . . . . . 28 LEU CG . 30289 1 83 . 1 1 9 9 LEU CD1 C 13 23.190 . . . . . . . 28 LEU CD1 . 30289 1 84 . 1 1 9 9 LEU N N 15 120.685 . . . . . . . 28 LEU N . 30289 1 85 . 1 1 10 10 LYS H H 1 7.348 . . . . . . . 29 LYS H . 30289 1 86 . 1 1 10 10 LYS HA H 1 4.536 . . . . . . . 29 LYS HA . 30289 1 87 . 1 1 10 10 LYS HB2 H 1 1.817 . . . . . . . 29 LYS HB2 . 30289 1 88 . 1 1 10 10 LYS HB3 H 1 1.046 . . . . . . . 29 LYS HB3 . 30289 1 89 . 1 1 10 10 LYS C C 13 179.090 . . . . . . . 29 LYS C . 30289 1 90 . 1 1 10 10 LYS CA C 13 55.425 . . . . . . . 29 LYS CA . 30289 1 91 . 1 1 10 10 LYS CB C 13 32.075 . . . . . . . 29 LYS CB . 30289 1 92 . 1 1 10 10 LYS N N 15 116.316 . . . . . . . 29 LYS N . 30289 1 93 . 1 1 11 11 THR H H 1 9.540 . . . . . . . 30 THR H . 30289 1 94 . 1 1 11 11 THR HA H 1 3.845 . . . . . . . 30 THR HA . 30289 1 95 . 1 1 11 11 THR HB H 1 4.390 . . . . . . . 30 THR HB . 30289 1 96 . 1 1 11 11 THR HG21 H 1 1.161 . . . . . . . 30 THR HG21 . 30289 1 97 . 1 1 11 11 THR HG22 H 1 1.161 . . . . . . . 30 THR HG22 . 30289 1 98 . 1 1 11 11 THR HG23 H 1 1.161 . . . . . . . 30 THR HG23 . 30289 1 99 . 1 1 11 11 THR C C 13 179.095 . . . . . . . 30 THR C . 30289 1 100 . 1 1 11 11 THR CA C 13 65.114 . . . . . . . 30 THR CA . 30289 1 101 . 1 1 11 11 THR CB C 13 68.000 . . . . . . . 30 THR CB . 30289 1 102 . 1 1 11 11 THR CG2 C 13 21.691 . . . . . . . 30 THR CG2 . 30289 1 103 . 1 1 11 11 THR N N 15 114.550 . . . . . . . 30 THR N . 30289 1 104 . 1 1 12 12 THR H H 1 6.964 . . . . . . . 31 THR H . 30289 1 105 . 1 1 12 12 THR HA H 1 4.331 . . . . . . . 31 THR HA . 30289 1 106 . 1 1 12 12 THR HB H 1 4.527 . . . . . . . 31 THR HB . 30289 1 107 . 1 1 12 12 THR HG21 H 1 1.154 . . . . . . . 31 THR HG21 . 30289 1 108 . 1 1 12 12 THR HG22 H 1 1.154 . . . . . . . 31 THR HG22 . 30289 1 109 . 1 1 12 12 THR HG23 H 1 1.154 . . . . . . . 31 THR HG23 . 30289 1 110 . 1 1 12 12 THR C C 13 174.827 . . . . . . . 31 THR C . 30289 1 111 . 1 1 12 12 THR CA C 13 60.223 . . . . . . . 31 THR CA . 30289 1 112 . 1 1 12 12 THR CB C 13 68.152 . . . . . . . 31 THR CB . 30289 1 113 . 1 1 12 12 THR CG2 C 13 22.329 . . . . . . . 31 THR CG2 . 30289 1 114 . 1 1 12 12 THR N N 15 106.745 . . . . . . . 31 THR N . 30289 1 115 . 1 1 13 13 SER H H 1 7.261 . . . . . . . 32 SER H . 30289 1 116 . 1 1 13 13 SER HA H 1 3.945 . . . . . . . 32 SER HA . 30289 1 117 . 1 1 13 13 SER HB2 H 1 4.015 . . . . . . . 32 SER HB2 . 30289 1 118 . 1 1 13 13 SER HB3 H 1 3.391 . . . . . . . 32 SER HB3 . 30289 1 119 . 1 1 13 13 SER C C 13 176.592 . . . . . . . 32 SER C . 30289 1 120 . 1 1 13 13 SER CA C 13 59.050 . . . . . . . 32 SER CA . 30289 1 121 . 1 1 13 13 SER CB C 13 64.355 . . . . . . . 32 SER CB . 30289 1 122 . 1 1 13 13 SER N N 15 116.041 . . . . . . . 32 SER N . 30289 1 123 . 1 1 14 14 THR H H 1 8.751 . . . . . . . 33 THR H . 30289 1 124 . 1 1 14 14 THR HA H 1 4.416 . . . . . . . 33 THR HA . 30289 1 125 . 1 1 14 14 THR HG21 H 1 1.263 . . . . . . . 33 THR HG21 . 30289 1 126 . 1 1 14 14 THR HG22 H 1 1.263 . . . . . . . 33 THR HG22 . 30289 1 127 . 1 1 14 14 THR HG23 H 1 1.263 . . . . . . . 33 THR HG23 . 30289 1 128 . 1 1 14 14 THR C C 13 173.979 . . . . . . . 33 THR C . 30289 1 129 . 1 1 14 14 THR CA C 13 61.869 . . . . . . . 33 THR CA . 30289 1 130 . 1 1 14 14 THR CB C 13 68.702 . . . . . . . 33 THR CB . 30289 1 131 . 1 1 14 14 THR CG2 C 13 21.832 . . . . . . . 33 THR CG2 . 30289 1 132 . 1 1 14 14 THR N N 15 117.344 . . . . . . . 33 THR N . 30289 1 133 . 1 1 15 15 ASP H H 1 8.483 . . . . . . . 34 ASP H . 30289 1 134 . 1 1 15 15 ASP HA H 1 4.899 . . . . . . . 34 ASP HA . 30289 1 135 . 1 1 15 15 ASP C C 13 171.748 . . . . . . . 34 ASP C . 30289 1 136 . 1 1 15 15 ASP CA C 13 52.000 . . . . . . . 34 ASP CA . 30289 1 137 . 1 1 15 15 ASP CB C 13 41.008 . . . . . . . 34 ASP CB . 30289 1 138 . 1 1 15 15 ASP N N 15 121.893 . . . . . . . 34 ASP N . 30289 1 139 . 1 1 16 16 PRO HA H 1 4.645 . . . . . . . 35 PRO HA . 30289 1 140 . 1 1 16 16 PRO HB2 H 1 2.179 . . . . . . . 35 PRO HB2 . 30289 1 141 . 1 1 16 16 PRO HB3 H 1 1.767 . . . . . . . 35 PRO HB3 . 30289 1 142 . 1 1 16 16 PRO CA C 13 62.654 . . . . . . . 35 PRO CA . 30289 1 143 . 1 1 16 16 PRO CB C 13 32.552 . . . . . . . 35 PRO CB . 30289 1 144 . 1 1 16 16 PRO CG C 13 27.120 . . . . . . . 35 PRO CG . 30289 1 145 . 1 1 16 16 PRO N N 15 136.548 . . . . . . . 35 PRO N . 30289 1 146 . 1 1 17 17 VAL H H 1 7.563 . . . . . . . 36 VAL H . 30289 1 147 . 1 1 17 17 VAL HA H 1 4.080 . . . . . . . 36 VAL HA . 30289 1 148 . 1 1 17 17 VAL HB H 1 1.451 . . . . . . . 36 VAL HB . 30289 1 149 . 1 1 17 17 VAL HG11 H 1 0.322 . . . . . . . 36 VAL HG11 . 30289 1 150 . 1 1 17 17 VAL HG12 H 1 0.322 . . . . . . . 36 VAL HG12 . 30289 1 151 . 1 1 17 17 VAL HG13 H 1 0.322 . . . . . . . 36 VAL HG13 . 30289 1 152 . 1 1 17 17 VAL HG21 H 1 0.298 . . . . . . . 36 VAL HG21 . 30289 1 153 . 1 1 17 17 VAL HG22 H 1 0.298 . . . . . . . 36 VAL HG22 . 30289 1 154 . 1 1 17 17 VAL HG23 H 1 0.298 . . . . . . . 36 VAL HG23 . 30289 1 155 . 1 1 17 17 VAL C C 13 175.173 . . . . . . . 36 VAL C . 30289 1 156 . 1 1 17 17 VAL CA C 13 61.056 . . . . . . . 36 VAL CA . 30289 1 157 . 1 1 17 17 VAL CB C 13 32.113 . . . . . . . 36 VAL CB . 30289 1 158 . 1 1 17 17 VAL CG1 C 13 20.232 . . . . . . . 36 VAL CG1 . 30289 1 159 . 1 1 17 17 VAL N N 15 118.785 . . . . . . . 36 VAL N . 30289 1 160 . 1 1 18 18 SER H H 1 8.245 . . . . . . . 37 SER H . 30289 1 161 . 1 1 18 18 SER HA H 1 4.404 . . . . . . . 37 SER HA . 30289 1 162 . 1 1 18 18 SER HB2 H 1 3.789 . . . . . . . 37 SER HB2 . 30289 1 163 . 1 1 18 18 SER HB3 H 1 3.758 . . . . . . . 37 SER HB3 . 30289 1 164 . 1 1 18 18 SER C C 13 173.944 . . . . . . . 37 SER C . 30289 1 165 . 1 1 18 18 SER CA C 13 58.458 . . . . . . . 37 SER CA . 30289 1 166 . 1 1 18 18 SER CB C 13 64.481 . . . . . . . 37 SER CB . 30289 1 167 . 1 1 18 18 SER N N 15 119.557 . . . . . . . 37 SER N . 30289 1 168 . 1 1 19 19 ASP H H 1 8.418 . . . . . . . 38 ASP H . 30289 1 169 . 1 1 19 19 ASP HA H 1 4.437 . . . . . . . 38 ASP HA . 30289 1 170 . 1 1 19 19 ASP HB2 H 1 2.730 . . . . . . . 38 ASP HB2 . 30289 1 171 . 1 1 19 19 ASP HB3 H 1 2.648 . . . . . . . 38 ASP HB3 . 30289 1 172 . 1 1 19 19 ASP C C 13 175.157 . . . . . . . 38 ASP C . 30289 1 173 . 1 1 19 19 ASP CA C 13 54.840 . . . . . . . 38 ASP CA . 30289 1 174 . 1 1 19 19 ASP CB C 13 39.230 . . . . . . . 38 ASP CB . 30289 1 175 . 1 1 19 19 ASP N N 15 118.301 . . . . . . . 38 ASP N . 30289 1 176 . 1 1 20 20 ILE H H 1 7.024 . . . . . . . 39 ILE H . 30289 1 177 . 1 1 20 20 ILE HA H 1 4.254 . . . . . . . 39 ILE HA . 30289 1 178 . 1 1 20 20 ILE HB H 1 1.130 . . . . . . . 39 ILE HB . 30289 1 179 . 1 1 20 20 ILE C C 13 175.026 . . . . . . . 39 ILE C . 30289 1 180 . 1 1 20 20 ILE CA C 13 59.502 . . . . . . . 39 ILE CA . 30289 1 181 . 1 1 20 20 ILE CB C 13 41.813 . . . . . . . 39 ILE CB . 30289 1 182 . 1 1 20 20 ILE N N 15 110.032 . . . . . . . 39 ILE N . 30289 1 183 . 1 1 21 21 ASP H H 1 8.261 . . . . . . . 40 ASP H . 30289 1 184 . 1 1 21 21 ASP HA H 1 4.770 . . . . . . . 40 ASP HA . 30289 1 185 . 1 1 21 21 ASP HB2 H 1 3.177 . . . . . . . 40 ASP HB2 . 30289 1 186 . 1 1 21 21 ASP HB3 H 1 2.696 . . . . . . . 40 ASP HB3 . 30289 1 187 . 1 1 21 21 ASP C C 13 177.636 . . . . . . . 40 ASP C . 30289 1 188 . 1 1 21 21 ASP CA C 13 52.771 . . . . . . . 40 ASP CA . 30289 1 189 . 1 1 21 21 ASP CB C 13 40.191 . . . . . . . 40 ASP CB . 30289 1 190 . 1 1 21 21 ASP N N 15 119.598 . . . . . . . 40 ASP N . 30289 1 191 . 1 1 22 22 VAL H H 1 8.038 . . . . . . . 41 VAL H . 30289 1 192 . 1 1 22 22 VAL HA H 1 3.854 . . . . . . . 41 VAL HA . 30289 1 193 . 1 1 22 22 VAL HB H 1 2.405 . . . . . . . 41 VAL HB . 30289 1 194 . 1 1 22 22 VAL HG11 H 1 1.011 . . . . . . . 41 VAL HG11 . 30289 1 195 . 1 1 22 22 VAL HG12 H 1 1.011 . . . . . . . 41 VAL HG12 . 30289 1 196 . 1 1 22 22 VAL HG13 H 1 1.011 . . . . . . . 41 VAL HG13 . 30289 1 197 . 1 1 22 22 VAL HG21 H 1 0.973 . . . . . . . 41 VAL HG21 . 30289 1 198 . 1 1 22 22 VAL HG22 H 1 0.973 . . . . . . . 41 VAL HG22 . 30289 1 199 . 1 1 22 22 VAL HG23 H 1 0.973 . . . . . . . 41 VAL HG23 . 30289 1 200 . 1 1 22 22 VAL C C 13 177.282 . . . . . . . 41 VAL C . 30289 1 201 . 1 1 22 22 VAL CA C 13 63.982 . . . . . . . 41 VAL CA . 30289 1 202 . 1 1 22 22 VAL CB C 13 30.629 . . . . . . . 41 VAL CB . 30289 1 203 . 1 1 22 22 VAL CG1 C 13 21.728 . . . . . . . 41 VAL CG1 . 30289 1 204 . 1 1 22 22 VAL CG2 C 13 17.433 . . . . . . . 41 VAL CG2 . 30289 1 205 . 1 1 22 22 VAL N N 15 118.788 . . . . . . . 41 VAL N . 30289 1 206 . 1 1 23 23 THR H H 1 8.621 . . . . . . . 42 THR H . 30289 1 207 . 1 1 23 23 THR HA H 1 4.580 . . . . . . . 42 THR HA . 30289 1 208 . 1 1 23 23 THR HB H 1 4.414 . . . . . . . 42 THR HB . 30289 1 209 . 1 1 23 23 THR HG21 H 1 1.294 . . . . . . . 42 THR HG21 . 30289 1 210 . 1 1 23 23 THR HG22 H 1 1.294 . . . . . . . 42 THR HG22 . 30289 1 211 . 1 1 23 23 THR HG23 H 1 1.294 . . . . . . . 42 THR HG23 . 30289 1 212 . 1 1 23 23 THR C C 13 175.406 . . . . . . . 42 THR C . 30289 1 213 . 1 1 23 23 THR CA C 13 63.160 . . . . . . . 42 THR CA . 30289 1 214 . 1 1 23 23 THR CB C 13 69.340 . . . . . . . 42 THR CB . 30289 1 215 . 1 1 23 23 THR CG2 C 13 21.848 . . . . . . . 42 THR CG2 . 30289 1 216 . 1 1 23 23 THR N N 15 113.149 . . . . . . . 42 THR N . 30289 1 217 . 1 1 24 24 ARG H H 1 7.986 . . . . . . . 43 ARG H . 30289 1 218 . 1 1 24 24 ARG HA H 1 5.282 . . . . . . . 43 ARG HA . 30289 1 219 . 1 1 24 24 ARG HB2 H 1 1.947 . . . . . . . 43 ARG HB2 . 30289 1 220 . 1 1 24 24 ARG HB3 H 1 1.702 . . . . . . . 43 ARG HB3 . 30289 1 221 . 1 1 24 24 ARG C C 13 176.773 . . . . . . . 43 ARG C . 30289 1 222 . 1 1 24 24 ARG CA C 13 53.950 . . . . . . . 43 ARG CA . 30289 1 223 . 1 1 24 24 ARG CB C 13 30.700 . . . . . . . 43 ARG CB . 30289 1 224 . 1 1 24 24 ARG CG C 13 25.789 . . . . . . . 43 ARG CG . 30289 1 225 . 1 1 24 24 ARG CD C 13 44.426 . . . . . . . 43 ARG CD . 30289 1 226 . 1 1 24 24 ARG N N 15 122.561 . . . . . . . 43 ARG N . 30289 1 227 . 1 1 25 25 ARG H H 1 8.719 . . . . . . . 44 ARG H . 30289 1 228 . 1 1 25 25 ARG HA H 1 3.958 . . . . . . . 44 ARG HA . 30289 1 229 . 1 1 25 25 ARG HB2 H 1 1.965 . . . . . . . 44 ARG HB2 . 30289 1 230 . 1 1 25 25 ARG HB3 H 1 1.799 . . . . . . . 44 ARG HB3 . 30289 1 231 . 1 1 25 25 ARG HD2 H 1 1.575 . . . . . . . 44 ARG HD2 . 30289 1 232 . 1 1 25 25 ARG C C 13 177.662 . . . . . . . 44 ARG C . 30289 1 233 . 1 1 25 25 ARG CA C 13 61.112 . . . . . . . 44 ARG CA . 30289 1 234 . 1 1 25 25 ARG CB C 13 32.097 . . . . . . . 44 ARG CB . 30289 1 235 . 1 1 25 25 ARG CG C 13 24.083 . . . . . . . 44 ARG CG . 30289 1 236 . 1 1 25 25 ARG N N 15 118.770 . . . . . . . 44 ARG N . 30289 1 237 . 1 1 26 26 GLU H H 1 9.564 . . . . . . . 45 GLU H . 30289 1 238 . 1 1 26 26 GLU HA H 1 4.291 . . . . . . . 45 GLU HA . 30289 1 239 . 1 1 26 26 GLU HB2 H 1 2.038 . . . . . . . 45 GLU HB2 . 30289 1 240 . 1 1 26 26 GLU HB3 H 1 1.969 . . . . . . . 45 GLU HB3 . 30289 1 241 . 1 1 26 26 GLU C C 13 176.278 . . . . . . . 45 GLU C . 30289 1 242 . 1 1 26 26 GLU CA C 13 57.967 . . . . . . . 45 GLU CA . 30289 1 243 . 1 1 26 26 GLU CB C 13 27.979 . . . . . . . 45 GLU CB . 30289 1 244 . 1 1 26 26 GLU CG C 13 35.654 . . . . . . . 45 GLU CG . 30289 1 245 . 1 1 26 26 GLU N N 15 113.686 . . . . . . . 45 GLU N . 30289 1 246 . 1 1 27 27 ALA H H 1 7.979 . . . . . . . 46 ALA H . 30289 1 247 . 1 1 27 27 ALA HA H 1 4.068 . . . . . . . 46 ALA HA . 30289 1 248 . 1 1 27 27 ALA HB1 H 1 1.311 . . . . . . . 46 ALA HB1 . 30289 1 249 . 1 1 27 27 ALA HB2 H 1 1.311 . . . . . . . 46 ALA HB2 . 30289 1 250 . 1 1 27 27 ALA HB3 H 1 1.311 . . . . . . . 46 ALA HB3 . 30289 1 251 . 1 1 27 27 ALA C C 13 178.122 . . . . . . . 46 ALA C . 30289 1 252 . 1 1 27 27 ALA CA C 13 53.731 . . . . . . . 46 ALA CA . 30289 1 253 . 1 1 27 27 ALA CB C 13 18.772 . . . . . . . 46 ALA CB . 30289 1 254 . 1 1 27 27 ALA N N 15 122.664 . . . . . . . 46 ALA N . 30289 1 255 . 1 1 28 28 TYR H H 1 7.340 . . . . . . . 47 TYR H . 30289 1 256 . 1 1 28 28 TYR HA H 1 4.353 . . . . . . . 47 TYR HA . 30289 1 257 . 1 1 28 28 TYR HB2 H 1 3.555 . . . . . . . 47 TYR HB2 . 30289 1 258 . 1 1 28 28 TYR HB3 H 1 3.149 . . . . . . . 47 TYR HB3 . 30289 1 259 . 1 1 28 28 TYR HD1 H 1 7.589 . . . . . . . 47 TYR HD1 . 30289 1 260 . 1 1 28 28 TYR HD2 H 1 7.589 . . . . . . . 47 TYR HD2 . 30289 1 261 . 1 1 28 28 TYR HE1 H 1 6.949 . . . . . . . 47 TYR HE1 . 30289 1 262 . 1 1 28 28 TYR HE2 H 1 6.949 . . . . . . . 47 TYR HE2 . 30289 1 263 . 1 1 28 28 TYR C C 13 174.234 . . . . . . . 47 TYR C . 30289 1 264 . 1 1 28 28 TYR CA C 13 58.345 . . . . . . . 47 TYR CA . 30289 1 265 . 1 1 28 28 TYR CB C 13 38.810 . . . . . . . 47 TYR CB . 30289 1 266 . 1 1 28 28 TYR CD1 C 13 134.390 . . . . . . . 47 TYR CD1 . 30289 1 267 . 1 1 28 28 TYR CD2 C 13 134.390 . . . . . . . 47 TYR CD2 . 30289 1 268 . 1 1 28 28 TYR CE1 C 13 118.544 . . . . . . . 47 TYR CE1 . 30289 1 269 . 1 1 28 28 TYR CE2 C 13 118.544 . . . . . . . 47 TYR CE2 . 30289 1 270 . 1 1 28 28 TYR N N 15 113.526 . . . . . . . 47 TYR N . 30289 1 271 . 1 1 29 29 LEU H H 1 7.143 . . . . . . . 48 LEU H . 30289 1 272 . 1 1 29 29 LEU HA H 1 4.885 . . . . . . . 48 LEU HA . 30289 1 273 . 1 1 29 29 LEU HB2 H 1 2.291 . . . . . . . 48 LEU HB2 . 30289 1 274 . 1 1 29 29 LEU HB3 H 1 1.756 . . . . . . . 48 LEU HB3 . 30289 1 275 . 1 1 29 29 LEU HG H 1 2.032 . . . . . . . 48 LEU HG . 30289 1 276 . 1 1 29 29 LEU HD11 H 1 1.240 . . . . . . . 48 LEU HD11 . 30289 1 277 . 1 1 29 29 LEU HD12 H 1 1.240 . . . . . . . 48 LEU HD12 . 30289 1 278 . 1 1 29 29 LEU HD13 H 1 1.240 . . . . . . . 48 LEU HD13 . 30289 1 279 . 1 1 29 29 LEU HD21 H 1 1.240 . . . . . . . 48 LEU HD21 . 30289 1 280 . 1 1 29 29 LEU HD22 H 1 1.240 . . . . . . . 48 LEU HD22 . 30289 1 281 . 1 1 29 29 LEU HD23 H 1 1.240 . . . . . . . 48 LEU HD23 . 30289 1 282 . 1 1 29 29 LEU C C 13 178.442 . . . . . . . 48 LEU C . 30289 1 283 . 1 1 29 29 LEU CA C 13 54.238 . . . . . . . 48 LEU CA . 30289 1 284 . 1 1 29 29 LEU CB C 13 44.051 . . . . . . . 48 LEU CB . 30289 1 285 . 1 1 29 29 LEU CG C 13 27.284 . . . . . . . 48 LEU CG . 30289 1 286 . 1 1 29 29 LEU CD1 C 13 25.580 . . . . . . . 48 LEU CD1 . 30289 1 287 . 1 1 29 29 LEU CD2 C 13 25.580 . . . . . . . 48 LEU CD2 . 30289 1 288 . 1 1 29 29 LEU N N 15 117.466 . . . . . . . 48 LEU N . 30289 1 289 . 1 1 30 30 SER H H 1 9.813 . . . . . . . 49 SER H . 30289 1 290 . 1 1 30 30 SER HA H 1 4.465 . . . . . . . 49 SER HA . 30289 1 291 . 1 1 30 30 SER HB2 H 1 4.471 . . . . . . . 49 SER HB2 . 30289 1 292 . 1 1 30 30 SER HB3 H 1 4.075 . . . . . . . 49 SER HB3 . 30289 1 293 . 1 1 30 30 SER C C 13 176.871 . . . . . . . 49 SER C . 30289 1 294 . 1 1 30 30 SER CA C 13 57.138 . . . . . . . 49 SER CA . 30289 1 295 . 1 1 30 30 SER CB C 13 64.469 . . . . . . . 49 SER CB . 30289 1 296 . 1 1 30 30 SER N N 15 118.558 . . . . . . . 49 SER N . 30289 1 297 . 1 1 31 31 SER H H 1 9.231 . . . . . . . 50 SER H . 30289 1 298 . 1 1 31 31 SER HA H 1 3.991 . . . . . . . 50 SER HA . 30289 1 299 . 1 1 31 31 SER HB2 H 1 2.060 . . . . . . . 50 SER HB2 . 30289 1 300 . 1 1 31 31 SER HB3 H 1 2.060 . . . . . . . 50 SER HB3 . 30289 1 301 . 1 1 31 31 SER CA C 13 62.551 . . . . . . . 50 SER CA . 30289 1 302 . 1 1 31 31 SER N N 15 117.527 . . . . . . . 50 SER N . 30289 1 303 . 1 1 32 32 GLU H H 1 8.801 . . . . . . . 51 GLU H . 30289 1 304 . 1 1 32 32 GLU HA H 1 4.108 . . . . . . . 51 GLU HA . 30289 1 305 . 1 1 32 32 GLU HB2 H 1 2.071 . . . . . . . 51 GLU HB2 . 30289 1 306 . 1 1 32 32 GLU HB3 H 1 2.001 . . . . . . . 51 GLU HB3 . 30289 1 307 . 1 1 32 32 GLU HG2 H 1 2.403 . . . . . . . 51 GLU HG2 . 30289 1 308 . 1 1 32 32 GLU HG3 H 1 2.318 . . . . . . . 51 GLU HG3 . 30289 1 309 . 1 1 32 32 GLU C C 13 179.332 . . . . . . . 51 GLU C . 30289 1 310 . 1 1 32 32 GLU CA C 13 60.037 . . . . . . . 51 GLU CA . 30289 1 311 . 1 1 32 32 GLU CB C 13 29.387 . . . . . . . 51 GLU CB . 30289 1 312 . 1 1 32 32 GLU CG C 13 36.732 . . . . . . . 51 GLU CG . 30289 1 313 . 1 1 32 32 GLU N N 15 120.077 . . . . . . . 51 GLU N . 30289 1 314 . 1 1 33 33 GLU H H 1 8.167 . . . . . . . 52 GLU H . 30289 1 315 . 1 1 33 33 GLU HA H 1 4.171 . . . . . . . 52 GLU HA . 30289 1 316 . 1 1 33 33 GLU HB2 H 1 2.152 . . . . . . . 52 GLU HB2 . 30289 1 317 . 1 1 33 33 GLU HB3 H 1 2.085 . . . . . . . 52 GLU HB3 . 30289 1 318 . 1 1 33 33 GLU C C 13 178.457 . . . . . . . 52 GLU C . 30289 1 319 . 1 1 33 33 GLU CA C 13 59.991 . . . . . . . 52 GLU CA . 30289 1 320 . 1 1 33 33 GLU CB C 13 30.127 . . . . . . . 52 GLU CB . 30289 1 321 . 1 1 33 33 GLU N N 15 121.652 . . . . . . . 52 GLU N . 30289 1 322 . 1 1 34 34 PHE H H 1 9.291 . . . . . . . 53 PHE H . 30289 1 323 . 1 1 34 34 PHE HA H 1 3.886 . . . . . . . 53 PHE HA . 30289 1 324 . 1 1 34 34 PHE HB2 H 1 3.252 . . . . . . . 53 PHE HB2 . 30289 1 325 . 1 1 34 34 PHE HB3 H 1 3.037 . . . . . . . 53 PHE HB3 . 30289 1 326 . 1 1 34 34 PHE HD1 H 1 7.243 . . . . . . . 53 PHE HD1 . 30289 1 327 . 1 1 34 34 PHE HD2 H 1 7.243 . . . . . . . 53 PHE HD2 . 30289 1 328 . 1 1 34 34 PHE HE1 H 1 6.151 . . . . . . . 53 PHE HE1 . 30289 1 329 . 1 1 34 34 PHE HE2 H 1 6.151 . . . . . . . 53 PHE HE2 . 30289 1 330 . 1 1 34 34 PHE HZ H 1 5.234 . . . . . . . 53 PHE HZ . 30289 1 331 . 1 1 34 34 PHE C C 13 177.601 . . . . . . . 53 PHE C . 30289 1 332 . 1 1 34 34 PHE CA C 13 62.657 . . . . . . . 53 PHE CA . 30289 1 333 . 1 1 34 34 PHE CB C 13 39.586 . . . . . . . 53 PHE CB . 30289 1 334 . 1 1 34 34 PHE CD1 C 13 132.286 . . . . . . . 53 PHE CD1 . 30289 1 335 . 1 1 34 34 PHE CD2 C 13 132.286 . . . . . . . 53 PHE CD2 . 30289 1 336 . 1 1 34 34 PHE CE1 C 13 130.541 . . . . . . . 53 PHE CE1 . 30289 1 337 . 1 1 34 34 PHE CE2 C 13 130.541 . . . . . . . 53 PHE CE2 . 30289 1 338 . 1 1 34 34 PHE CZ C 13 129.286 . . . . . . . 53 PHE CZ . 30289 1 339 . 1 1 34 34 PHE N N 15 120.576 . . . . . . . 53 PHE N . 30289 1 340 . 1 1 35 35 LYS H H 1 7.914 . . . . . . . 54 LYS H . 30289 1 341 . 1 1 35 35 LYS HA H 1 4.296 . . . . . . . 54 LYS HA . 30289 1 342 . 1 1 35 35 LYS HB2 H 1 1.929 . . . . . . . 54 LYS HB2 . 30289 1 343 . 1 1 35 35 LYS CA C 13 59.196 . . . . . . . 54 LYS CA . 30289 1 344 . 1 1 35 35 LYS CB C 13 32.017 . . . . . . . 54 LYS CB . 30289 1 345 . 1 1 35 35 LYS CG C 13 24.929 . . . . . . . 54 LYS CG . 30289 1 346 . 1 1 35 35 LYS CD C 13 29.398 . . . . . . . 54 LYS CD . 30289 1 347 . 1 1 35 35 LYS N N 15 118.748 . . . . . . . 54 LYS N . 30289 1 348 . 1 1 36 36 GLU H H 1 7.726 . . . . . . . 55 GLU H . 30289 1 349 . 1 1 36 36 GLU HA H 1 3.926 . . . . . . . 55 GLU HA . 30289 1 350 . 1 1 36 36 GLU HB2 H 1 2.116 . . . . . . . 55 GLU HB2 . 30289 1 351 . 1 1 36 36 GLU HG2 H 1 2.324 . . . . . . . 55 GLU HG2 . 30289 1 352 . 1 1 36 36 GLU C C 13 178.270 . . . . . . . 55 GLU C . 30289 1 353 . 1 1 36 36 GLU CA C 13 59.331 . . . . . . . 55 GLU CA . 30289 1 354 . 1 1 36 36 GLU CB C 13 29.730 . . . . . . . 55 GLU CB . 30289 1 355 . 1 1 36 36 GLU CG C 13 35.963 . . . . . . . 55 GLU CG . 30289 1 356 . 1 1 36 36 GLU N N 15 119.631 . . . . . . . 55 GLU N . 30289 1 357 . 1 1 37 37 LYS H H 1 7.887 . . . . . . . 56 LYS H . 30289 1 358 . 1 1 37 37 LYS HA H 1 3.880 . . . . . . . 56 LYS HA . 30289 1 359 . 1 1 37 37 LYS HB2 H 1 1.398 . . . . . . . 56 LYS HB2 . 30289 1 360 . 1 1 37 37 LYS HB3 H 1 0.857 . . . . . . . 56 LYS HB3 . 30289 1 361 . 1 1 37 37 LYS C C 13 177.645 . . . . . . . 56 LYS C . 30289 1 362 . 1 1 37 37 LYS CA C 13 55.922 . . . . . . . 56 LYS CA . 30289 1 363 . 1 1 37 37 LYS CB C 13 31.128 . . . . . . . 56 LYS CB . 30289 1 364 . 1 1 37 37 LYS CG C 13 23.882 . . . . . . . 56 LYS CG . 30289 1 365 . 1 1 37 37 LYS CD C 13 26.666 . . . . . . . 56 LYS CD . 30289 1 366 . 1 1 37 37 LYS N N 15 114.836 . . . . . . . 56 LYS N . 30289 1 367 . 1 1 38 38 PHE H H 1 8.481 . . . . . . . 57 PHE H . 30289 1 368 . 1 1 38 38 PHE HA H 1 4.173 . . . . . . . 57 PHE HA . 30289 1 369 . 1 1 38 38 PHE HB2 H 1 2.528 . . . . . . . 57 PHE HB2 . 30289 1 370 . 1 1 38 38 PHE HB3 H 1 2.307 . . . . . . . 57 PHE HB3 . 30289 1 371 . 1 1 38 38 PHE HD1 H 1 6.269 . . . . . . . 57 PHE HD1 . 30289 1 372 . 1 1 38 38 PHE HD2 H 1 6.269 . . . . . . . 57 PHE HD2 . 30289 1 373 . 1 1 38 38 PHE HE1 H 1 6.467 . . . . . . . 57 PHE HE1 . 30289 1 374 . 1 1 38 38 PHE HE2 H 1 6.467 . . . . . . . 57 PHE HE2 . 30289 1 375 . 1 1 38 38 PHE HZ H 1 6.549 . . . . . . . 57 PHE HZ . 30289 1 376 . 1 1 38 38 PHE C C 13 176.614 . . . . . . . 57 PHE C . 30289 1 377 . 1 1 38 38 PHE CA C 13 59.049 . . . . . . . 57 PHE CA . 30289 1 378 . 1 1 38 38 PHE CB C 13 40.061 . . . . . . . 57 PHE CB . 30289 1 379 . 1 1 38 38 PHE CD1 C 13 131.532 . . . . . . . 57 PHE CD1 . 30289 1 380 . 1 1 38 38 PHE CD2 C 13 131.532 . . . . . . . 57 PHE CD2 . 30289 1 381 . 1 1 38 38 PHE CE1 C 13 129.254 . . . . . . . 57 PHE CE1 . 30289 1 382 . 1 1 38 38 PHE CE2 C 13 129.254 . . . . . . . 57 PHE CE2 . 30289 1 383 . 1 1 38 38 PHE CZ C 13 127.298 . . . . . . . 57 PHE CZ . 30289 1 384 . 1 1 38 38 PHE N N 15 112.965 . . . . . . . 57 PHE N . 30289 1 385 . 1 1 39 39 GLY H H 1 8.147 . . . . . . . 58 GLY H . 30289 1 386 . 1 1 39 39 GLY HA2 H 1 3.926 . . . . . . . 58 GLY HA2 . 30289 1 387 . 1 1 39 39 GLY HA3 H 1 3.889 . . . . . . . 58 GLY HA3 . 30289 1 388 . 1 1 39 39 GLY C C 13 172.804 . . . . . . . 58 GLY C . 30289 1 389 . 1 1 39 39 GLY CA C 13 46.287 . . . . . . . 58 GLY CA . 30289 1 390 . 1 1 39 39 GLY N N 15 108.582 . . . . . . . 58 GLY N . 30289 1 391 . 1 1 40 40 MET H H 1 7.497 . . . . . . . 59 MET H . 30289 1 392 . 1 1 40 40 MET HA H 1 4.770 . . . . . . . 59 MET HA . 30289 1 393 . 1 1 40 40 MET HB2 H 1 2.286 . . . . . . . 59 MET HB2 . 30289 1 394 . 1 1 40 40 MET HB3 H 1 2.075 . . . . . . . 59 MET HB3 . 30289 1 395 . 1 1 40 40 MET C C 13 172.537 . . . . . . . 59 MET C . 30289 1 396 . 1 1 40 40 MET CA C 13 53.340 . . . . . . . 59 MET CA . 30289 1 397 . 1 1 40 40 MET CB C 13 35.354 . . . . . . . 59 MET CB . 30289 1 398 . 1 1 40 40 MET CG C 13 29.331 . . . . . . . 59 MET CG . 30289 1 399 . 1 1 40 40 MET N N 15 113.013 . . . . . . . 59 MET N . 30289 1 400 . 1 1 41 41 THR H H 1 8.071 . . . . . . . 60 THR H . 30289 1 401 . 1 1 41 41 THR C C 13 175.869 . . . . . . . 60 THR C . 30289 1 402 . 1 1 41 41 THR CA C 13 60.564 . . . . . . . 60 THR CA . 30289 1 403 . 1 1 41 41 THR CB C 13 71.000 . . . . . . . 60 THR CB . 30289 1 404 . 1 1 41 41 THR CG2 C 13 22.179 . . . . . . . 60 THR CG2 . 30289 1 405 . 1 1 41 41 THR N N 15 107.077 . . . . . . . 60 THR N . 30289 1 406 . 1 1 42 42 LYS H H 1 8.314 . . . . . . . 61 LYS H . 30289 1 407 . 1 1 42 42 LYS HA H 1 2.985 . . . . . . . 61 LYS HA . 30289 1 408 . 1 1 42 42 LYS HB2 H 1 1.414 . . . . . . . 61 LYS HB2 . 30289 1 409 . 1 1 42 42 LYS HB3 H 1 1.248 . . . . . . . 61 LYS HB3 . 30289 1 410 . 1 1 42 42 LYS C C 13 177.278 . . . . . . . 61 LYS C . 30289 1 411 . 1 1 42 42 LYS CA C 13 60.129 . . . . . . . 61 LYS CA . 30289 1 412 . 1 1 42 42 LYS CB C 13 32.223 . . . . . . . 61 LYS CB . 30289 1 413 . 1 1 42 42 LYS CG C 13 25.120 . . . . . . . 61 LYS CG . 30289 1 414 . 1 1 42 42 LYS CD C 13 30.169 . . . . . . . 61 LYS CD . 30289 1 415 . 1 1 42 42 LYS N N 15 120.947 . . . . . . . 61 LYS N . 30289 1 416 . 1 1 43 43 GLU H H 1 8.221 . . . . . . . 62 GLU H . 30289 1 417 . 1 1 43 43 GLU HA H 1 3.915 . . . . . . . 62 GLU HA . 30289 1 418 . 1 1 43 43 GLU C C 13 178.855 . . . . . . . 62 GLU C . 30289 1 419 . 1 1 43 43 GLU CA C 13 59.724 . . . . . . . 62 GLU CA . 30289 1 420 . 1 1 43 43 GLU CB C 13 29.035 . . . . . . . 62 GLU CB . 30289 1 421 . 1 1 43 43 GLU CG C 13 36.500 . . . . . . . 62 GLU CG . 30289 1 422 . 1 1 43 43 GLU N N 15 115.946 . . . . . . . 62 GLU N . 30289 1 423 . 1 1 44 44 ALA H H 1 7.419 . . . . . . . 63 ALA H . 30289 1 424 . 1 1 44 44 ALA HA H 1 3.951 . . . . . . . 63 ALA HA . 30289 1 425 . 1 1 44 44 ALA HB1 H 1 1.427 . . . . . . . 63 ALA HB1 . 30289 1 426 . 1 1 44 44 ALA HB2 H 1 1.427 . . . . . . . 63 ALA HB2 . 30289 1 427 . 1 1 44 44 ALA HB3 H 1 1.427 . . . . . . . 63 ALA HB3 . 30289 1 428 . 1 1 44 44 ALA C C 13 180.542 . . . . . . . 63 ALA C . 30289 1 429 . 1 1 44 44 ALA CA C 13 54.560 . . . . . . . 63 ALA CA . 30289 1 430 . 1 1 44 44 ALA CB C 13 19.134 . . . . . . . 63 ALA CB . 30289 1 431 . 1 1 44 44 ALA N N 15 120.183 . . . . . . . 63 ALA N . 30289 1 432 . 1 1 45 45 PHE H H 1 8.243 . . . . . . . 64 PHE H . 30289 1 433 . 1 1 45 45 PHE HA H 1 4.091 . . . . . . . 64 PHE HA . 30289 1 434 . 1 1 45 45 PHE HB2 H 1 2.837 . . . . . . . 64 PHE HB2 . 30289 1 435 . 1 1 45 45 PHE HB3 H 1 2.771 . . . . . . . 64 PHE HB3 . 30289 1 436 . 1 1 45 45 PHE C C 13 177.245 . . . . . . . 64 PHE C . 30289 1 437 . 1 1 45 45 PHE CA C 13 61.156 . . . . . . . 64 PHE CA . 30289 1 438 . 1 1 45 45 PHE CB C 13 40.016 . . . . . . . 64 PHE CB . 30289 1 439 . 1 1 45 45 PHE N N 15 121.629 . . . . . . . 64 PHE N . 30289 1 440 . 1 1 46 46 TYR H H 1 8.076 . . . . . . . 65 TYR H . 30289 1 441 . 1 1 46 46 TYR HD1 H 1 7.141 . . . . . . . 65 TYR HD1 . 30289 1 442 . 1 1 46 46 TYR HD2 H 1 7.141 . . . . . . . 65 TYR HD2 . 30289 1 443 . 1 1 46 46 TYR HE1 H 1 6.705 . . . . . . . 65 TYR HE1 . 30289 1 444 . 1 1 46 46 TYR HE2 H 1 6.705 . . . . . . . 65 TYR HE2 . 30289 1 445 . 1 1 46 46 TYR C C 13 176.639 . . . . . . . 65 TYR C . 30289 1 446 . 1 1 46 46 TYR CA C 13 60.128 . . . . . . . 65 TYR CA . 30289 1 447 . 1 1 46 46 TYR CB C 13 36.741 . . . . . . . 65 TYR CB . 30289 1 448 . 1 1 46 46 TYR CD1 C 13 133.413 . . . . . . . 65 TYR CD1 . 30289 1 449 . 1 1 46 46 TYR CD2 C 13 133.413 . . . . . . . 65 TYR CD2 . 30289 1 450 . 1 1 46 46 TYR CE1 C 13 117.796 . . . . . . . 65 TYR CE1 . 30289 1 451 . 1 1 46 46 TYR CE2 C 13 117.796 . . . . . . . 65 TYR CE2 . 30289 1 452 . 1 1 46 46 TYR N N 15 113.468 . . . . . . . 65 TYR N . 30289 1 453 . 1 1 47 47 LYS H H 1 7.134 . . . . . . . 66 LYS H . 30289 1 454 . 1 1 47 47 LYS C C 13 177.871 . . . . . . . 66 LYS C . 30289 1 455 . 1 1 47 47 LYS CA C 13 56.684 . . . . . . . 66 LYS CA . 30289 1 456 . 1 1 47 47 LYS CB C 13 33.253 . . . . . . . 66 LYS CB . 30289 1 457 . 1 1 47 47 LYS CG C 13 25.553 . . . . . . . 66 LYS CG . 30289 1 458 . 1 1 47 47 LYS N N 15 117.111 . . . . . . . 66 LYS N . 30289 1 459 . 1 1 48 48 LEU N N 15 120.694 . . . . . . . 67 LEU N . 30289 1 460 . 1 1 49 49 PRO HA H 1 4.407 . . . . . . . 68 PRO HA . 30289 1 461 . 1 1 49 49 PRO HB2 H 1 2.437 . . . . . . . 68 PRO HB2 . 30289 1 462 . 1 1 49 49 PRO HB3 H 1 1.215 . . . . . . . 68 PRO HB3 . 30289 1 463 . 1 1 49 49 PRO HG2 H 1 2.121 . . . . . . . 68 PRO HG2 . 30289 1 464 . 1 1 49 49 PRO HG3 H 1 1.599 . . . . . . . 68 PRO HG3 . 30289 1 465 . 1 1 49 49 PRO HD2 H 1 3.810 . . . . . . . 68 PRO HD2 . 30289 1 466 . 1 1 49 49 PRO HD3 H 1 3.810 . . . . . . . 68 PRO HD3 . 30289 1 467 . 1 1 49 49 PRO CA C 13 62.341 . . . . . . . 68 PRO CA . 30289 1 468 . 1 1 49 49 PRO CB C 13 32.388 . . . . . . . 68 PRO CB . 30289 1 469 . 1 1 49 49 PRO N N 15 134.361 . . . . . . . 68 PRO N . 30289 1 470 . 1 1 50 50 LYS H H 1 9.052 . . . . . . . 69 LYS H . 30289 1 471 . 1 1 50 50 LYS HA H 1 3.595 . . . . . . . 69 LYS HA . 30289 1 472 . 1 1 50 50 LYS HB2 H 1 1.974 . . . . . . . 69 LYS HB2 . 30289 1 473 . 1 1 50 50 LYS HG2 H 1 1.560 . . . . . . . 69 LYS HG2 . 30289 1 474 . 1 1 50 50 LYS C C 13 178.145 . . . . . . . 69 LYS C . 30289 1 475 . 1 1 50 50 LYS CA C 13 59.175 . . . . . . . 69 LYS CA . 30289 1 476 . 1 1 50 50 LYS CB C 13 31.329 . . . . . . . 69 LYS CB . 30289 1 477 . 1 1 50 50 LYS CG C 13 24.254 . . . . . . . 69 LYS CG . 30289 1 478 . 1 1 50 50 LYS CD C 13 28.476 . . . . . . . 69 LYS CD . 30289 1 479 . 1 1 50 50 LYS N N 15 125.934 . . . . . . . 69 LYS N . 30289 1 480 . 1 1 51 51 TRP H H 1 8.300 . . . . . . . 70 TRP H . 30289 1 481 . 1 1 51 51 TRP HA H 1 4.408 . . . . . . . 70 TRP HA . 30289 1 482 . 1 1 51 51 TRP HB2 H 1 3.483 . . . . . . . 70 TRP HB2 . 30289 1 483 . 1 1 51 51 TRP HB3 H 1 3.267 . . . . . . . 70 TRP HB3 . 30289 1 484 . 1 1 51 51 TRP HD1 H 1 7.595 . . . . . . . 70 TRP HD1 . 30289 1 485 . 1 1 51 51 TRP HE1 H 1 10.535 . . . . . . . 70 TRP HE1 . 30289 1 486 . 1 1 51 51 TRP HE3 H 1 7.036 . . . . . . . 70 TRP HE3 . 30289 1 487 . 1 1 51 51 TRP HZ2 H 1 7.531 . . . . . . . 70 TRP HZ2 . 30289 1 488 . 1 1 51 51 TRP HH2 H 1 7.228 . . . . . . . 70 TRP HH2 . 30289 1 489 . 1 1 51 51 TRP C C 13 178.393 . . . . . . . 70 TRP C . 30289 1 490 . 1 1 51 51 TRP CA C 13 59.228 . . . . . . . 70 TRP CA . 30289 1 491 . 1 1 51 51 TRP CB C 13 26.839 . . . . . . . 70 TRP CB . 30289 1 492 . 1 1 51 51 TRP CD1 C 13 128.199 . . . . . . . 70 TRP CD1 . 30289 1 493 . 1 1 51 51 TRP CE3 C 13 122.000 . . . . . . . 70 TRP CE3 . 30289 1 494 . 1 1 51 51 TRP CZ2 C 13 114.778 . . . . . . . 70 TRP CZ2 . 30289 1 495 . 1 1 51 51 TRP CH2 C 13 124.939 . . . . . . . 70 TRP CH2 . 30289 1 496 . 1 1 51 51 TRP N N 15 114.817 . . . . . . . 70 TRP N . 30289 1 497 . 1 1 51 51 TRP NE1 N 15 130.454 . . . . . . . 70 TRP NE1 . 30289 1 498 . 1 1 52 52 LYS H H 1 6.109 . . . . . . . 71 LYS H . 30289 1 499 . 1 1 52 52 LYS HA H 1 3.384 . . . . . . . 71 LYS HA . 30289 1 500 . 1 1 52 52 LYS HB2 H 1 1.058 . . . . . . . 71 LYS HB2 . 30289 1 501 . 1 1 52 52 LYS HB3 H 1 0.139 . . . . . . . 71 LYS HB3 . 30289 1 502 . 1 1 52 52 LYS C C 13 177.544 . . . . . . . 71 LYS C . 30289 1 503 . 1 1 52 52 LYS CA C 13 59.016 . . . . . . . 71 LYS CA . 30289 1 504 . 1 1 52 52 LYS CB C 13 32.371 . . . . . . . 71 LYS CB . 30289 1 505 . 1 1 52 52 LYS CG C 13 24.956 . . . . . . . 71 LYS CG . 30289 1 506 . 1 1 52 52 LYS CD C 13 29.695 . . . . . . . 71 LYS CD . 30289 1 507 . 1 1 52 52 LYS N N 15 124.803 . . . . . . . 71 LYS N . 30289 1 508 . 1 1 53 53 GLN H H 1 7.529 . . . . . . . 72 GLN H . 30289 1 509 . 1 1 53 53 GLN HA H 1 3.553 . . . . . . . 72 GLN HA . 30289 1 510 . 1 1 53 53 GLN HB2 H 1 1.950 . . . . . . . 72 GLN HB2 . 30289 1 511 . 1 1 53 53 GLN HE21 H 1 7.380 . . . . . . . 72 GLN HE21 . 30289 1 512 . 1 1 53 53 GLN HE22 H 1 6.916 . . . . . . . 72 GLN HE22 . 30289 1 513 . 1 1 53 53 GLN C C 13 179.424 . . . . . . . 72 GLN C . 30289 1 514 . 1 1 53 53 GLN CA C 13 59.138 . . . . . . . 72 GLN CA . 30289 1 515 . 1 1 53 53 GLN CB C 13 28.209 . . . . . . . 72 GLN CB . 30289 1 516 . 1 1 53 53 GLN CG C 13 32.719 . . . . . . . 72 GLN CG . 30289 1 517 . 1 1 53 53 GLN N N 15 118.531 . . . . . . . 72 GLN N . 30289 1 518 . 1 1 53 53 GLN NE2 N 15 112.200 . . . . . . . 72 GLN NE2 . 30289 1 519 . 1 1 54 54 ASN H H 1 8.376 . . . . . . . 73 ASN H . 30289 1 520 . 1 1 54 54 ASN HA H 1 4.584 . . . . . . . 73 ASN HA . 30289 1 521 . 1 1 54 54 ASN HB2 H 1 2.922 . . . . . . . 73 ASN HB2 . 30289 1 522 . 1 1 54 54 ASN HB3 H 1 2.530 . . . . . . . 73 ASN HB3 . 30289 1 523 . 1 1 54 54 ASN HD21 H 1 7.748 . . . . . . . 73 ASN HD21 . 30289 1 524 . 1 1 54 54 ASN HD22 H 1 7.148 . . . . . . . 73 ASN HD22 . 30289 1 525 . 1 1 54 54 ASN C C 13 177.262 . . . . . . . 73 ASN C . 30289 1 526 . 1 1 54 54 ASN CA C 13 56.001 . . . . . . . 73 ASN CA . 30289 1 527 . 1 1 54 54 ASN CB C 13 37.353 . . . . . . . 73 ASN CB . 30289 1 528 . 1 1 54 54 ASN N N 15 115.958 . . . . . . . 73 ASN N . 30289 1 529 . 1 1 54 54 ASN ND2 N 15 110.010 . . . . . . . 73 ASN ND2 . 30289 1 530 . 1 1 55 55 LYS H H 1 7.714 . . . . . . . 74 LYS H . 30289 1 531 . 1 1 55 55 LYS HA H 1 4.118 . . . . . . . 74 LYS HA . 30289 1 532 . 1 1 55 55 LYS HB2 H 1 2.033 . . . . . . . 74 LYS HB2 . 30289 1 533 . 1 1 55 55 LYS HB3 H 1 1.900 . . . . . . . 74 LYS HB3 . 30289 1 534 . 1 1 55 55 LYS HG2 H 1 1.690 . . . . . . . 74 LYS HG2 . 30289 1 535 . 1 1 55 55 LYS HG3 H 1 1.485 . . . . . . . 74 LYS HG3 . 30289 1 536 . 1 1 55 55 LYS HE2 H 1 3.066 . . . . . . . 74 LYS HE2 . 30289 1 537 . 1 1 55 55 LYS C C 13 180.156 . . . . . . . 74 LYS C . 30289 1 538 . 1 1 55 55 LYS CA C 13 59.913 . . . . . . . 74 LYS CA . 30289 1 539 . 1 1 55 55 LYS CB C 13 32.554 . . . . . . . 74 LYS CB . 30289 1 540 . 1 1 55 55 LYS CG C 13 25.004 . . . . . . . 74 LYS CG . 30289 1 541 . 1 1 55 55 LYS N N 15 122.102 . . . . . . . 74 LYS N . 30289 1 542 . 1 1 56 56 PHE H H 1 8.420 . . . . . . . 75 PHE H . 30289 1 543 . 1 1 56 56 PHE HA H 1 4.629 . . . . . . . 75 PHE HA . 30289 1 544 . 1 1 56 56 PHE HB2 H 1 3.575 . . . . . . . 75 PHE HB2 . 30289 1 545 . 1 1 56 56 PHE HB3 H 1 3.575 . . . . . . . 75 PHE HB3 . 30289 1 546 . 1 1 56 56 PHE HD1 H 1 7.345 . . . . . . . 75 PHE HD1 . 30289 1 547 . 1 1 56 56 PHE HD2 H 1 7.345 . . . . . . . 75 PHE HD2 . 30289 1 548 . 1 1 56 56 PHE C C 13 179.616 . . . . . . . 75 PHE C . 30289 1 549 . 1 1 56 56 PHE CA C 13 60.047 . . . . . . . 75 PHE CA . 30289 1 550 . 1 1 56 56 PHE CB C 13 38.322 . . . . . . . 75 PHE CB . 30289 1 551 . 1 1 56 56 PHE CD1 C 13 130.618 . . . . . . . 75 PHE CD1 . 30289 1 552 . 1 1 56 56 PHE CD2 C 13 130.618 . . . . . . . 75 PHE CD2 . 30289 1 553 . 1 1 56 56 PHE N N 15 119.340 . . . . . . . 75 PHE N . 30289 1 554 . 1 1 57 57 LYS H H 1 8.840 . . . . . . . 76 LYS H . 30289 1 555 . 1 1 57 57 LYS HA H 1 4.077 . . . . . . . 76 LYS HA . 30289 1 556 . 1 1 57 57 LYS HB2 H 1 2.259 . . . . . . . 76 LYS HB2 . 30289 1 557 . 1 1 57 57 LYS HB3 H 1 1.840 . . . . . . . 76 LYS HB3 . 30289 1 558 . 1 1 57 57 LYS C C 13 179.609 . . . . . . . 76 LYS C . 30289 1 559 . 1 1 57 57 LYS CA C 13 60.844 . . . . . . . 76 LYS CA . 30289 1 560 . 1 1 57 57 LYS CB C 13 32.098 . . . . . . . 76 LYS CB . 30289 1 561 . 1 1 57 57 LYS N N 15 117.993 . . . . . . . 76 LYS N . 30289 1 562 . 1 1 58 58 MET H H 1 8.959 . . . . . . . 77 MET H . 30289 1 563 . 1 1 58 58 MET HA H 1 4.245 . . . . . . . 77 MET HA . 30289 1 564 . 1 1 58 58 MET HB2 H 1 2.519 . . . . . . . 77 MET HB2 . 30289 1 565 . 1 1 58 58 MET HB3 H 1 2.476 . . . . . . . 77 MET HB3 . 30289 1 566 . 1 1 58 58 MET HG2 H 1 2.199 . . . . . . . 77 MET HG2 . 30289 1 567 . 1 1 58 58 MET HG3 H 1 2.199 . . . . . . . 77 MET HG3 . 30289 1 568 . 1 1 58 58 MET C C 13 179.332 . . . . . . . 77 MET C . 30289 1 569 . 1 1 58 58 MET CA C 13 59.742 . . . . . . . 77 MET CA . 30289 1 570 . 1 1 58 58 MET CB C 13 33.113 . . . . . . . 77 MET CB . 30289 1 571 . 1 1 58 58 MET N N 15 120.808 . . . . . . . 77 MET N . 30289 1 572 . 1 1 59 59 ALA H H 1 7.634 . . . . . . . 78 ALA H . 30289 1 573 . 1 1 59 59 ALA HA H 1 4.248 . . . . . . . 78 ALA HA . 30289 1 574 . 1 1 59 59 ALA HB1 H 1 1.635 . . . . . . . 78 ALA HB1 . 30289 1 575 . 1 1 59 59 ALA HB2 H 1 1.635 . . . . . . . 78 ALA HB2 . 30289 1 576 . 1 1 59 59 ALA HB3 H 1 1.635 . . . . . . . 78 ALA HB3 . 30289 1 577 . 1 1 59 59 ALA C C 13 178.684 . . . . . . . 78 ALA C . 30289 1 578 . 1 1 59 59 ALA CA C 13 54.842 . . . . . . . 78 ALA CA . 30289 1 579 . 1 1 59 59 ALA CB C 13 18.580 . . . . . . . 78 ALA CB . 30289 1 580 . 1 1 59 59 ALA N N 15 120.960 . . . . . . . 78 ALA N . 30289 1 581 . 1 1 60 60 VAL H H 1 7.040 . . . . . . . 79 VAL H . 30289 1 582 . 1 1 60 60 VAL HA H 1 4.696 . . . . . . . 79 VAL HA . 30289 1 583 . 1 1 60 60 VAL HB H 1 2.293 . . . . . . . 79 VAL HB . 30289 1 584 . 1 1 60 60 VAL HG11 H 1 0.640 . . . . . . . 79 VAL HG11 . 30289 1 585 . 1 1 60 60 VAL HG12 H 1 0.640 . . . . . . . 79 VAL HG12 . 30289 1 586 . 1 1 60 60 VAL HG13 H 1 0.640 . . . . . . . 79 VAL HG13 . 30289 1 587 . 1 1 60 60 VAL HG21 H 1 0.580 . . . . . . . 79 VAL HG21 . 30289 1 588 . 1 1 60 60 VAL HG22 H 1 0.580 . . . . . . . 79 VAL HG22 . 30289 1 589 . 1 1 60 60 VAL HG23 H 1 0.580 . . . . . . . 79 VAL HG23 . 30289 1 590 . 1 1 60 60 VAL C C 13 176.315 . . . . . . . 79 VAL C . 30289 1 591 . 1 1 60 60 VAL CA C 13 59.470 . . . . . . . 79 VAL CA . 30289 1 592 . 1 1 60 60 VAL CB C 13 31.125 . . . . . . . 79 VAL CB . 30289 1 593 . 1 1 60 60 VAL CG1 C 13 20.861 . . . . . . . 79 VAL CG1 . 30289 1 594 . 1 1 60 60 VAL CG2 C 13 19.695 . . . . . . . 79 VAL CG2 . 30289 1 595 . 1 1 60 60 VAL N N 15 105.069 . . . . . . . 79 VAL N . 30289 1 596 . 1 1 61 61 GLN H H 1 7.941 . . . . . . . 80 GLN H . 30289 1 597 . 1 1 61 61 GLN HA H 1 4.316 . . . . . . . 80 GLN HA . 30289 1 598 . 1 1 61 61 GLN HB2 H 1 2.574 . . . . . . . 80 GLN HB2 . 30289 1 599 . 1 1 61 61 GLN HB3 H 1 2.470 . . . . . . . 80 GLN HB3 . 30289 1 600 . 1 1 61 61 GLN HE21 H 1 7.495 . . . . . . . 80 GLN HE21 . 30289 1 601 . 1 1 61 61 GLN HE22 H 1 6.522 . . . . . . . 80 GLN HE22 . 30289 1 602 . 1 1 61 61 GLN C C 13 174.741 . . . . . . . 80 GLN C . 30289 1 603 . 1 1 61 61 GLN CA C 13 58.749 . . . . . . . 80 GLN CA . 30289 1 604 . 1 1 61 61 GLN CB C 13 24.992 . . . . . . . 80 GLN CB . 30289 1 605 . 1 1 61 61 GLN N N 15 116.691 . . . . . . . 80 GLN N . 30289 1 606 . 1 1 61 61 GLN NE2 N 15 112.130 . . . . . . . 80 GLN NE2 . 30289 1 607 . 1 1 62 62 LEU H H 1 8.571 . . . . . . . 81 LEU H . 30289 1 608 . 1 1 62 62 LEU HA H 1 4.881 . . . . . . . 81 LEU HA . 30289 1 609 . 1 1 62 62 LEU HB2 H 1 2.120 . . . . . . . 81 LEU HB2 . 30289 1 610 . 1 1 62 62 LEU HB3 H 1 1.505 . . . . . . . 81 LEU HB3 . 30289 1 611 . 1 1 62 62 LEU HG H 1 1.510 . . . . . . . 81 LEU HG . 30289 1 612 . 1 1 62 62 LEU HD11 H 1 0.867 . . . . . . . 81 LEU HD11 . 30289 1 613 . 1 1 62 62 LEU HD12 H 1 0.867 . . . . . . . 81 LEU HD12 . 30289 1 614 . 1 1 62 62 LEU HD13 H 1 0.867 . . . . . . . 81 LEU HD13 . 30289 1 615 . 1 1 62 62 LEU HD21 H 1 1.120 . . . . . . . 81 LEU HD21 . 30289 1 616 . 1 1 62 62 LEU HD22 H 1 1.120 . . . . . . . 81 LEU HD22 . 30289 1 617 . 1 1 62 62 LEU HD23 H 1 1.120 . . . . . . . 81 LEU HD23 . 30289 1 618 . 1 1 62 62 LEU C C 13 174.239 . . . . . . . 81 LEU C . 30289 1 619 . 1 1 62 62 LEU CA C 13 53.111 . . . . . . . 81 LEU CA . 30289 1 620 . 1 1 62 62 LEU CB C 13 43.341 . . . . . . . 81 LEU CB . 30289 1 621 . 1 1 62 62 LEU CG C 13 26.040 . . . . . . . 81 LEU CG . 30289 1 622 . 1 1 62 62 LEU CD1 C 13 23.580 . . . . . . . 81 LEU CD1 . 30289 1 623 . 1 1 62 62 LEU CD2 C 13 28.060 . . . . . . . 81 LEU CD2 . 30289 1 624 . 1 1 62 62 LEU N N 15 113.473 . . . . . . . 81 LEU N . 30289 1 625 . 1 1 63 63 PHE H H 1 7.738 . . . . . . . 82 PHE H . 30289 1 626 . 1 1 63 63 PHE HA H 1 4.420 . . . . . . . 82 PHE HA . 30289 1 627 . 1 1 63 63 PHE HB2 H 1 3.026 . . . . . . . 82 PHE HB2 . 30289 1 628 . 1 1 63 63 PHE HB3 H 1 2.718 . . . . . . . 82 PHE HB3 . 30289 1 629 . 1 1 63 63 PHE HD1 H 1 7.279 . . . . . . . 82 PHE HD1 . 30289 1 630 . 1 1 63 63 PHE HD2 H 1 7.279 . . . . . . . 82 PHE HD2 . 30289 1 631 . 1 1 63 63 PHE HE1 H 1 7.370 . . . . . . . 82 PHE HE1 . 30289 1 632 . 1 1 63 63 PHE HE2 H 1 7.370 . . . . . . . 82 PHE HE2 . 30289 1 633 . 1 1 63 63 PHE CA C 13 60.971 . . . . . . . 82 PHE CA . 30289 1 634 . 1 1 63 63 PHE CB C 13 42.590 . . . . . . . 82 PHE CB . 30289 1 635 . 1 1 63 63 PHE CD1 C 13 131.665 . . . . . . . 82 PHE CD1 . 30289 1 636 . 1 1 63 63 PHE CD2 C 13 131.665 . . . . . . . 82 PHE CD2 . 30289 1 637 . 1 1 63 63 PHE CE1 C 13 131.540 . . . . . . . 82 PHE CE1 . 30289 1 638 . 1 1 63 63 PHE CE2 C 13 131.540 . . . . . . . 82 PHE CE2 . 30289 1 639 . 1 1 63 63 PHE N N 15 126.903 . . . . . . . 82 PHE N . 30289 1 stop_ save_