data_30857 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30857 _Entry.Title ; Structure of Nedd4L WW3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-11 _Entry.Accession_date 2021-02-11 _Entry.Last_release_date 2021-02-14 _Entry.Original_release_date 2021-02-14 _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 S. Alam S. L. . . 30857 2 A. Alian A. . . . 30857 3 T. Thompson T. . . . 30857 4 L. Rheinemann L. . . . 30857 5 W. Sundquist W. I. . . 30857 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'E3 Ubiquitin ligase' . 30857 LIGASE . 30857 Nedd4L . 30857 'PPxY binding' . 30857 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30857 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 30857 '15N chemical shifts' 46 30857 '1H chemical shifts' 339 30857 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-21 2021-02-11 update BMRB 'update entry citation' 30857 1 . . 2021-07-15 2021-02-11 original author 'original release' 30857 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LP4 'BMRB Entry Tracking System' 30857 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30857 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34284061 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Interactions between AMOT PPxY motifs and NEDD4L WW domains function in HIV-1 release ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 297 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 100975 _Citation.Page_last 100975 _Citation.Year 2021 _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 Lara Rheinemann L. . . . 30857 1 2 Tuscan Thompson T. . . . 30857 1 3 Gaelle Mercenne G. . . . 30857 1 4 Elliott Paine E. L. . . 30857 1 5 Francis Peterson F. C. . . 30857 1 6 Brian Volkman B. F. . . 30857 1 7 Steven Alam S. L. . . 30857 1 8 Akram Alian A. . . . 30857 1 9 Wesley Sundquist W. I. . . 30857 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30857 _Assembly.ID 1 _Assembly.Name 'E3 ubiquitin-protein ligase NEDD4-like (E.C.2.3.2.26)' _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 . . . . . . 30857 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30857 _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 ; KVTQSFLPPGWEMRIAPNGR PFFIDHNTKTTTWEDPRLKF PVHMRSK ; _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 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'WW 3 domain, residues 493-539' _Entity.Mutation . _Entity.EC_number 2.3.2.26 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5606.483 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HECT-type E3 ubiquitin transferase NED4L' common 30857 1 NEDD4.2 common 30857 1 Nedd4-2 common 30857 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 30857 1 2 . VAL . 30857 1 3 . THR . 30857 1 4 . GLN . 30857 1 5 . SER . 30857 1 6 . PHE . 30857 1 7 . LEU . 30857 1 8 . PRO . 30857 1 9 . PRO . 30857 1 10 . GLY . 30857 1 11 . TRP . 30857 1 12 . GLU . 30857 1 13 . MET . 30857 1 14 . ARG . 30857 1 15 . ILE . 30857 1 16 . ALA . 30857 1 17 . PRO . 30857 1 18 . ASN . 30857 1 19 . GLY . 30857 1 20 . ARG . 30857 1 21 . PRO . 30857 1 22 . PHE . 30857 1 23 . PHE . 30857 1 24 . ILE . 30857 1 25 . ASP . 30857 1 26 . HIS . 30857 1 27 . ASN . 30857 1 28 . THR . 30857 1 29 . LYS . 30857 1 30 . THR . 30857 1 31 . THR . 30857 1 32 . THR . 30857 1 33 . TRP . 30857 1 34 . GLU . 30857 1 35 . ASP . 30857 1 36 . PRO . 30857 1 37 . ARG . 30857 1 38 . LEU . 30857 1 39 . LYS . 30857 1 40 . PHE . 30857 1 41 . PRO . 30857 1 42 . VAL . 30857 1 43 . HIS . 30857 1 44 . MET . 30857 1 45 . ARG . 30857 1 46 . SER . 30857 1 47 . LYS . 30857 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 . LYS 1 1 30857 1 . VAL 2 2 30857 1 . THR 3 3 30857 1 . GLN 4 4 30857 1 . SER 5 5 30857 1 . PHE 6 6 30857 1 . LEU 7 7 30857 1 . PRO 8 8 30857 1 . PRO 9 9 30857 1 . GLY 10 10 30857 1 . TRP 11 11 30857 1 . GLU 12 12 30857 1 . MET 13 13 30857 1 . ARG 14 14 30857 1 . ILE 15 15 30857 1 . ALA 16 16 30857 1 . PRO 17 17 30857 1 . ASN 18 18 30857 1 . GLY 19 19 30857 1 . ARG 20 20 30857 1 . PRO 21 21 30857 1 . PHE 22 22 30857 1 . PHE 23 23 30857 1 . ILE 24 24 30857 1 . ASP 25 25 30857 1 . HIS 26 26 30857 1 . ASN 27 27 30857 1 . THR 28 28 30857 1 . LYS 29 29 30857 1 . THR 30 30 30857 1 . THR 31 31 30857 1 . THR 32 32 30857 1 . TRP 33 33 30857 1 . GLU 34 34 30857 1 . ASP 35 35 30857 1 . PRO 36 36 30857 1 . ARG 37 37 30857 1 . LEU 38 38 30857 1 . LYS 39 39 30857 1 . PHE 40 40 30857 1 . PRO 41 41 30857 1 . VAL 42 42 30857 1 . HIS 43 43 30857 1 . MET 44 44 30857 1 . ARG 45 45 30857 1 . SER 46 46 30857 1 . LYS 47 47 30857 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 30857 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'NEDD4L, KIAA0439, NEDL3' . 30857 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 30857 _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 'BL21-Gold(DE3)pLysS AG'" . . 866768 . . . . . . . . . . . . 30857 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30857 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '[U-100% 13C; U-100% 15N] E3 ubiquitin-protein ligase NEDD4-like, 20 mM sodium phosphate, 50 mM sodium chloride, 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 'E3 ubiquitin-protein ligase NEDD4-like' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . . . . mM . . . . 30857 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30857 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30857 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30857 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '[U-100% 15N] E3 ubiquitin-protein ligase NEDD4-like, 20 mM sodium phosphate, 50 mM sodium chloride, 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 'E3 ubiquitin-protein ligase NEDD4-like' '[U-100% 15N]' . . 1 $entity_1 . . . . . mM . . . . 30857 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30857 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30857 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 30857 _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' 50 . mM 30857 1 pH 7.5 . pH 30857 1 pressure 1 . bar 30857 1 temperature 298 . K 30857 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30857 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30857 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30857 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30857 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30857 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30857 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30857 _Software.ID 3 _Software.Type . _Software.Name Felix _Software.Version 2007 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 30857 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30857 3 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 30857 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30857 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30857 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30857 _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 Varian INOVA . 600 . . . 30857 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 30857 1 3 NMR_spectrometer_3 Varian INOVA . 900 . . . 30857 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 30857 _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 . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 7 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 9 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 10 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 11 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 12 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 13 '3D HNHB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 14 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 15 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 16 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30857 1 17 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 1 18 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30857 1 19 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30857 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 30857 _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 protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30857 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30857 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30857 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 30857 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30857 1 2 '2D 1H-15N HSQC' . . . 30857 1 3 '2D 1H-13C HSQC aromatic' . . . 30857 1 4 '2D 1H-13C HSQC aliphatic' . . . 30857 1 5 '3D HNCACB' . . . 30857 1 6 '3D CBCA(CO)NH' . . . 30857 1 7 '3D H(CCO)NH' . . . 30857 1 8 '3D HCCH-TOCSY' . . . 30857 1 9 '3D HNCO' . . . 30857 1 10 '3D HN(CO)CA' . . . 30857 1 11 '3D HNCA' . . . 30857 1 12 '3D HNHA' . . . 30857 1 13 '3D HNHB' . . . 30857 1 14 '3D C(CO)NH' . . . 30857 1 15 '3D 1H-15N NOESY' . . . 30857 1 16 '3D 1H-15N NOESY' . . . 30857 1 17 '3D 1H-13C NOESY aliphatic' . . . 30857 1 18 '3D 1H-13C NOESY aliphatic' . . . 30857 1 19 '3D 1H-13C NOESY aromatic' . . . 30857 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 LYS HA H 1 3.976 0.000 . . . . . . A 1 LYS HA . 30857 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.846 0.000 . . . . . . A 1 LYS HB2 . 30857 1 3 . 1 . 1 1 1 LYS HB3 H 1 1.846 0.000 . . . . . . A 1 LYS HB3 . 30857 1 4 . 1 . 1 1 1 LYS HG2 H 1 1.400 0.000 . . . . . . A 1 LYS HG2 . 30857 1 5 . 1 . 1 1 1 LYS HG3 H 1 1.400 0.000 . . . . . . A 1 LYS HG3 . 30857 1 6 . 1 . 1 1 1 LYS HD2 H 1 1.639 0.000 . . . . . . A 1 LYS HD2 . 30857 1 7 . 1 . 1 1 1 LYS HD3 H 1 1.639 0.000 . . . . . . A 1 LYS HD3 . 30857 1 8 . 1 . 1 1 1 LYS HE2 H 1 2.974 0.000 . . . . . . A 1 LYS HE2 . 30857 1 9 . 1 . 1 1 1 LYS HE3 H 1 2.974 0.000 . . . . . . A 1 LYS HE3 . 30857 1 10 . 1 . 1 1 1 LYS CA C 13 57.077 0.000 . . . . . . A 1 LYS CA . 30857 1 11 . 1 . 1 1 1 LYS CB C 13 35.155 0.000 . . . . . . A 1 LYS CB . 30857 1 12 . 1 . 1 1 1 LYS CG C 13 25.280 0.000 . . . . . . A 1 LYS CG . 30857 1 13 . 1 . 1 1 1 LYS CD C 13 30.544 0.000 . . . . . . A 1 LYS CD . 30857 1 14 . 1 . 1 1 1 LYS CE C 13 43.280 0.000 . . . . . . A 1 LYS CE . 30857 1 15 . 1 . 1 2 2 VAL HA H 1 4.218 0.000 . . . . . . A 2 VAL HA . 30857 1 16 . 1 . 1 2 2 VAL HB H 1 2.049 0.000 . . . . . . A 2 VAL HB . 30857 1 17 . 1 . 1 2 2 VAL HG11 H 1 0.945 0.000 . . . . . . A 2 VAL HG11 . 30857 1 18 . 1 . 1 2 2 VAL HG12 H 1 0.945 0.000 . . . . . . A 2 VAL HG12 . 30857 1 19 . 1 . 1 2 2 VAL HG13 H 1 0.945 0.000 . . . . . . A 2 VAL HG13 . 30857 1 20 . 1 . 1 2 2 VAL HG21 H 1 0.919 0.000 . . . . . . A 2 VAL HG21 . 30857 1 21 . 1 . 1 2 2 VAL HG22 H 1 0.919 0.000 . . . . . . A 2 VAL HG22 . 30857 1 22 . 1 . 1 2 2 VAL HG23 H 1 0.919 0.000 . . . . . . A 2 VAL HG23 . 30857 1 23 . 1 . 1 2 2 VAL C C 13 176.145 0.000 . . . . . . A 2 VAL C . 30857 1 24 . 1 . 1 2 2 VAL CA C 13 63.697 0.017 . . . . . . A 2 VAL CA . 30857 1 25 . 1 . 1 2 2 VAL CB C 13 34.090 0.046 . . . . . . A 2 VAL CB . 30857 1 26 . 1 . 1 2 2 VAL CG1 C 13 21.996 0.032 . . . . . . A 2 VAL CG1 . 30857 1 27 . 1 . 1 2 2 VAL CG2 C 13 22.467 0.000 . . . . . . A 2 VAL CG2 . 30857 1 28 . 1 . 1 3 3 THR H H 1 8.387 0.002 . . . . . . A 3 THR H . 30857 1 29 . 1 . 1 3 3 THR HA H 1 4.338 0.002 . . . . . . A 3 THR HA . 30857 1 30 . 1 . 1 3 3 THR HB H 1 4.140 0.002 . . . . . . A 3 THR HB . 30857 1 31 . 1 . 1 3 3 THR HG21 H 1 1.167 0.003 . . . . . . A 3 THR HG21 . 30857 1 32 . 1 . 1 3 3 THR HG22 H 1 1.167 0.003 . . . . . . A 3 THR HG22 . 30857 1 33 . 1 . 1 3 3 THR HG23 H 1 1.167 0.003 . . . . . . A 3 THR HG23 . 30857 1 34 . 1 . 1 3 3 THR C C 13 174.253 0.000 . . . . . . A 3 THR C . 30857 1 35 . 1 . 1 3 3 THR CA C 13 63.091 0.035 . . . . . . A 3 THR CA . 30857 1 36 . 1 . 1 3 3 THR CB C 13 71.171 0.023 . . . . . . A 3 THR CB . 30857 1 37 . 1 . 1 3 3 THR CG2 C 13 22.874 0.044 . . . . . . A 3 THR CG2 . 30857 1 38 . 1 . 1 3 3 THR N N 15 119.730 0.006 . . . . . . A 3 THR N . 30857 1 39 . 1 . 1 4 4 GLN H H 1 8.453 0.002 . . . . . . A 4 GLN H . 30857 1 40 . 1 . 1 4 4 GLN HA H 1 4.342 0.006 . . . . . . A 4 GLN HA . 30857 1 41 . 1 . 1 4 4 GLN HB2 H 1 1.946 0.000 . . . . . . A 4 GLN HB2 . 30857 1 42 . 1 . 1 4 4 GLN HB3 H 1 1.872 0.000 . . . . . . A 4 GLN HB3 . 30857 1 43 . 1 . 1 4 4 GLN HG2 H 1 2.240 0.003 . . . . . . A 4 GLN HG2 . 30857 1 44 . 1 . 1 4 4 GLN HG3 H 1 2.240 0.003 . . . . . . A 4 GLN HG3 . 30857 1 45 . 1 . 1 4 4 GLN HE21 H 1 6.905 0.000 . . . . . . A 4 GLN HE21 . 30857 1 46 . 1 . 1 4 4 GLN HE22 H 1 7.459 0.000 . . . . . . A 4 GLN HE22 . 30857 1 47 . 1 . 1 4 4 GLN C C 13 175.545 0.000 . . . . . . A 4 GLN C . 30857 1 48 . 1 . 1 4 4 GLN CA C 13 56.816 0.069 . . . . . . A 4 GLN CA . 30857 1 49 . 1 . 1 4 4 GLN CB C 13 30.974 0.004 . . . . . . A 4 GLN CB . 30857 1 50 . 1 . 1 4 4 GLN CG C 13 34.951 0.024 . . . . . . A 4 GLN CG . 30857 1 51 . 1 . 1 4 4 GLN N N 15 123.370 0.005 . . . . . . A 4 GLN N . 30857 1 52 . 1 . 1 4 4 GLN NE2 N 15 112.316 0.000 . . . . . . A 4 GLN NE2 . 30857 1 53 . 1 . 1 5 5 SER H H 1 8.286 0.002 . . . . . . A 5 SER H . 30857 1 54 . 1 . 1 5 5 SER HA H 1 4.361 0.004 . . . . . . A 5 SER HA . 30857 1 55 . 1 . 1 5 5 SER HB2 H 1 3.714 0.002 . . . . . . A 5 SER HB2 . 30857 1 56 . 1 . 1 5 5 SER HB3 H 1 3.714 0.002 . . . . . . A 5 SER HB3 . 30857 1 57 . 1 . 1 5 5 SER C C 13 174.219 0.000 . . . . . . A 5 SER C . 30857 1 58 . 1 . 1 5 5 SER CA C 13 59.449 0.043 . . . . . . A 5 SER CA . 30857 1 59 . 1 . 1 5 5 SER CB C 13 65.119 0.022 . . . . . . A 5 SER CB . 30857 1 60 . 1 . 1 5 5 SER N N 15 117.201 0.005 . . . . . . A 5 SER N . 30857 1 61 . 1 . 1 6 6 PHE H H 1 8.167 0.003 . . . . . . A 6 PHE H . 30857 1 62 . 1 . 1 6 6 PHE HA H 1 4.612 0.008 . . . . . . A 6 PHE HA . 30857 1 63 . 1 . 1 6 6 PHE HB2 H 1 3.194 0.003 . . . . . . A 6 PHE HB2 . 30857 1 64 . 1 . 1 6 6 PHE HB3 H 1 2.979 0.004 . . . . . . A 6 PHE HB3 . 30857 1 65 . 1 . 1 6 6 PHE HD1 H 1 7.309 0.001 . . . . . . A 6 PHE HD1 . 30857 1 66 . 1 . 1 6 6 PHE HD2 H 1 7.309 0.001 . . . . . . A 6 PHE HD2 . 30857 1 67 . 1 . 1 6 6 PHE C C 13 175.615 0.000 . . . . . . A 6 PHE C . 30857 1 68 . 1 . 1 6 6 PHE CA C 13 58.752 0.040 . . . . . . A 6 PHE CA . 30857 1 69 . 1 . 1 6 6 PHE CB C 13 40.422 0.034 . . . . . . A 6 PHE CB . 30857 1 70 . 1 . 1 6 6 PHE CD1 C 13 131.372 0.000 . . . . . . A 6 PHE CD1 . 30857 1 71 . 1 . 1 6 6 PHE N N 15 120.800 0.003 . . . . . . A 6 PHE N . 30857 1 72 . 1 . 1 7 7 LEU H H 1 8.376 0.002 . . . . . . A 7 LEU H . 30857 1 73 . 1 . 1 7 7 LEU HA H 1 4.266 0.000 . . . . . . A 7 LEU HA . 30857 1 74 . 1 . 1 7 7 LEU HB2 H 1 1.758 0.000 . . . . . . A 7 LEU HB2 . 30857 1 75 . 1 . 1 7 7 LEU HB3 H 1 1.416 0.000 . . . . . . A 7 LEU HB3 . 30857 1 76 . 1 . 1 7 7 LEU HG H 1 1.676 0.000 . . . . . . A 7 LEU HG . 30857 1 77 . 1 . 1 7 7 LEU HD11 H 1 0.820 0.000 . . . . . . A 7 LEU HD11 . 30857 1 78 . 1 . 1 7 7 LEU HD12 H 1 0.820 0.000 . . . . . . A 7 LEU HD12 . 30857 1 79 . 1 . 1 7 7 LEU HD13 H 1 0.820 0.000 . . . . . . A 7 LEU HD13 . 30857 1 80 . 1 . 1 7 7 LEU HD21 H 1 1.062 0.000 . . . . . . A 7 LEU HD21 . 30857 1 81 . 1 . 1 7 7 LEU HD22 H 1 1.062 0.000 . . . . . . A 7 LEU HD22 . 30857 1 82 . 1 . 1 7 7 LEU HD23 H 1 1.062 0.000 . . . . . . A 7 LEU HD23 . 30857 1 83 . 1 . 1 7 7 LEU CA C 13 54.219 0.003 . . . . . . A 7 LEU CA . 30857 1 84 . 1 . 1 7 7 LEU CB C 13 43.083 0.003 . . . . . . A 7 LEU CB . 30857 1 85 . 1 . 1 7 7 LEU CG C 13 28.725 0.000 . . . . . . A 7 LEU CG . 30857 1 86 . 1 . 1 7 7 LEU CD1 C 13 25.121 0.000 . . . . . . A 7 LEU CD1 . 30857 1 87 . 1 . 1 7 7 LEU CD2 C 13 27.889 0.000 . . . . . . A 7 LEU CD2 . 30857 1 88 . 1 . 1 7 7 LEU N N 15 121.989 0.003 . . . . . . A 7 LEU N . 30857 1 89 . 1 . 1 8 8 PRO HA H 1 4.521 0.000 . . . . . . A 8 PRO HA . 30857 1 90 . 1 . 1 8 8 PRO HB2 H 1 1.775 0.000 . . . . . . A 8 PRO HB2 . 30857 1 91 . 1 . 1 8 8 PRO HB3 H 1 1.580 0.000 . . . . . . A 8 PRO HB3 . 30857 1 92 . 1 . 1 8 8 PRO HG2 H 1 1.200 0.000 . . . . . . A 8 PRO HG2 . 30857 1 93 . 1 . 1 8 8 PRO HG3 H 1 1.200 0.000 . . . . . . A 8 PRO HG3 . 30857 1 94 . 1 . 1 8 8 PRO HD2 H 1 2.683 0.000 . . . . . . A 8 PRO HD2 . 30857 1 95 . 1 . 1 8 8 PRO HD3 H 1 3.265 0.000 . . . . . . A 8 PRO HD3 . 30857 1 96 . 1 . 1 8 8 PRO CA C 13 62.578 0.000 . . . . . . A 8 PRO CA . 30857 1 97 . 1 . 1 8 8 PRO CB C 13 31.048 0.012 . . . . . . A 8 PRO CB . 30857 1 98 . 1 . 1 8 8 PRO CG C 13 28.918 0.000 . . . . . . A 8 PRO CG . 30857 1 99 . 1 . 1 8 8 PRO CD C 13 51.135 0.018 . . . . . . A 8 PRO CD . 30857 1 100 . 1 . 1 9 9 PRO HA H 1 4.411 0.003 . . . . . . A 9 PRO HA . 30857 1 101 . 1 . 1 9 9 PRO HB2 H 1 2.222 0.000 . . . . . . A 9 PRO HB2 . 30857 1 102 . 1 . 1 9 9 PRO HB3 H 1 1.751 0.000 . . . . . . A 9 PRO HB3 . 30857 1 103 . 1 . 1 9 9 PRO HG2 H 1 1.949 0.021 . . . . . . A 9 PRO HG2 . 30857 1 104 . 1 . 1 9 9 PRO HG3 H 1 1.949 0.021 . . . . . . A 9 PRO HG3 . 30857 1 105 . 1 . 1 9 9 PRO HD2 H 1 3.751 0.003 . . . . . . A 9 PRO HD2 . 30857 1 106 . 1 . 1 9 9 PRO HD3 H 1 3.706 0.000 . . . . . . A 9 PRO HD3 . 30857 1 107 . 1 . 1 9 9 PRO C C 13 178.504 0.000 . . . . . . A 9 PRO C . 30857 1 108 . 1 . 1 9 9 PRO CA C 13 65.361 0.002 . . . . . . A 9 PRO CA . 30857 1 109 . 1 . 1 9 9 PRO CB C 13 33.306 0.070 . . . . . . A 9 PRO CB . 30857 1 110 . 1 . 1 9 9 PRO CG C 13 28.825 0.085 . . . . . . A 9 PRO CG . 30857 1 111 . 1 . 1 9 9 PRO CD C 13 51.567 0.058 . . . . . . A 9 PRO CD . 30857 1 112 . 1 . 1 10 10 GLY H H 1 8.971 0.003 . . . . . . A 10 GLY H . 30857 1 113 . 1 . 1 10 10 GLY HA2 H 1 4.274 0.002 . . . . . . A 10 GLY HA2 . 30857 1 114 . 1 . 1 10 10 GLY HA3 H 1 3.818 0.002 . . . . . . A 10 GLY HA3 . 30857 1 115 . 1 . 1 10 10 GLY C C 13 172.835 0.000 . . . . . . A 10 GLY C . 30857 1 116 . 1 . 1 10 10 GLY CA C 13 47.040 0.049 . . . . . . A 10 GLY CA . 30857 1 117 . 1 . 1 10 10 GLY N N 15 112.595 0.007 . . . . . . A 10 GLY N . 30857 1 118 . 1 . 1 11 11 TRP H H 1 7.803 0.002 . . . . . . A 11 TRP H . 30857 1 119 . 1 . 1 11 11 TRP HA H 1 5.840 0.004 . . . . . . A 11 TRP HA . 30857 1 120 . 1 . 1 11 11 TRP HB2 H 1 3.313 0.000 . . . . . . A 11 TRP HB2 . 30857 1 121 . 1 . 1 11 11 TRP HB3 H 1 3.044 0.005 . . . . . . A 11 TRP HB3 . 30857 1 122 . 1 . 1 11 11 TRP HD1 H 1 7.052 0.004 . . . . . . A 11 TRP HD1 . 30857 1 123 . 1 . 1 11 11 TRP HE1 H 1 10.294 0.000 . . . . . . A 11 TRP HE1 . 30857 1 124 . 1 . 1 11 11 TRP HE3 H 1 7.327 0.000 . . . . . . A 11 TRP HE3 . 30857 1 125 . 1 . 1 11 11 TRP HZ2 H 1 7.402 0.004 . . . . . . A 11 TRP HZ2 . 30857 1 126 . 1 . 1 11 11 TRP HZ3 H 1 6.957 0.130 . . . . . . A 11 TRP HZ3 . 30857 1 127 . 1 . 1 11 11 TRP HH2 H 1 7.131 0.000 . . . . . . A 11 TRP HH2 . 30857 1 128 . 1 . 1 11 11 TRP C C 13 176.876 0.000 . . . . . . A 11 TRP C . 30857 1 129 . 1 . 1 11 11 TRP CA C 13 57.962 0.004 . . . . . . A 11 TRP CA . 30857 1 130 . 1 . 1 11 11 TRP CB C 13 32.830 0.071 . . . . . . A 11 TRP CB . 30857 1 131 . 1 . 1 11 11 TRP CD1 C 13 126.809 0.292 . . . . . . A 11 TRP CD1 . 30857 1 132 . 1 . 1 11 11 TRP CE3 C 13 119.196 0.000 . . . . . . A 11 TRP CE3 . 30857 1 133 . 1 . 1 11 11 TRP CZ2 C 13 115.407 0.089 . . . . . . A 11 TRP CZ2 . 30857 1 134 . 1 . 1 11 11 TRP CZ3 C 13 122.134 0.102 . . . . . . A 11 TRP CZ3 . 30857 1 135 . 1 . 1 11 11 TRP CH2 C 13 124.135 0.000 . . . . . . A 11 TRP CH2 . 30857 1 136 . 1 . 1 11 11 TRP N N 15 118.243 0.003 . . . . . . A 11 TRP N . 30857 1 137 . 1 . 1 11 11 TRP NE1 N 15 130.014 0.000 . . . . . . A 11 TRP NE1 . 30857 1 138 . 1 . 1 12 12 GLU H H 1 9.451 0.002 . . . . . . A 12 GLU H . 30857 1 139 . 1 . 1 12 12 GLU HA H 1 4.760 0.011 . . . . . . A 12 GLU HA . 30857 1 140 . 1 . 1 12 12 GLU HB2 H 1 2.076 0.005 . . . . . . A 12 GLU HB2 . 30857 1 141 . 1 . 1 12 12 GLU HB3 H 1 2.011 0.000 . . . . . . A 12 GLU HB3 . 30857 1 142 . 1 . 1 12 12 GLU HG2 H 1 2.392 0.000 . . . . . . A 12 GLU HG2 . 30857 1 143 . 1 . 1 12 12 GLU HG3 H 1 2.055 0.000 . . . . . . A 12 GLU HG3 . 30857 1 144 . 1 . 1 12 12 GLU C C 13 173.496 0.000 . . . . . . A 12 GLU C . 30857 1 145 . 1 . 1 12 12 GLU CA C 13 56.036 0.046 . . . . . . A 12 GLU CA . 30857 1 146 . 1 . 1 12 12 GLU CB C 13 36.284 0.045 . . . . . . A 12 GLU CB . 30857 1 147 . 1 . 1 12 12 GLU CG C 13 37.716 0.051 . . . . . . A 12 GLU CG . 30857 1 148 . 1 . 1 12 12 GLU N N 15 121.913 0.009 . . . . . . A 12 GLU N . 30857 1 149 . 1 . 1 13 13 MET H H 1 8.967 0.004 . . . . . . A 13 MET H . 30857 1 150 . 1 . 1 13 13 MET HA H 1 4.920 0.003 . . . . . . A 13 MET HA . 30857 1 151 . 1 . 1 13 13 MET HB2 H 1 2.050 0.000 . . . . . . A 13 MET HB2 . 30857 1 152 . 1 . 1 13 13 MET HB3 H 1 1.801 0.000 . . . . . . A 13 MET HB3 . 30857 1 153 . 1 . 1 13 13 MET HG2 H 1 1.899 0.000 . . . . . . A 13 MET HG2 . 30857 1 154 . 1 . 1 13 13 MET HE1 H 1 2.037 0.000 . . . . . . A 13 MET HE1 . 30857 1 155 . 1 . 1 13 13 MET HE2 H 1 2.037 0.000 . . . . . . A 13 MET HE2 . 30857 1 156 . 1 . 1 13 13 MET HE3 H 1 2.037 0.000 . . . . . . A 13 MET HE3 . 30857 1 157 . 1 . 1 13 13 MET C C 13 174.785 0.000 . . . . . . A 13 MET C . 30857 1 158 . 1 . 1 13 13 MET CA C 13 55.699 0.074 . . . . . . A 13 MET CA . 30857 1 159 . 1 . 1 13 13 MET CB C 13 37.364 0.049 . . . . . . A 13 MET CB . 30857 1 160 . 1 . 1 13 13 MET CG C 13 32.969 0.062 . . . . . . A 13 MET CG . 30857 1 161 . 1 . 1 13 13 MET CE C 13 18.636 0.000 . . . . . . A 13 MET CE . 30857 1 162 . 1 . 1 13 13 MET N N 15 125.524 0.003 . . . . . . A 13 MET N . 30857 1 163 . 1 . 1 14 14 ARG H H 1 8.425 0.003 . . . . . . A 14 ARG H . 30857 1 164 . 1 . 1 14 14 ARG HA H 1 4.361 0.003 . . . . . . A 14 ARG HA . 30857 1 165 . 1 . 1 14 14 ARG HB2 H 1 0.279 0.000 . . . . . . A 14 ARG HB2 . 30857 1 166 . 1 . 1 14 14 ARG HB3 H 1 1.320 0.006 . . . . . . A 14 ARG HB3 . 30857 1 167 . 1 . 1 14 14 ARG HG2 H 1 1.122 0.000 . . . . . . A 14 ARG HG2 . 30857 1 168 . 1 . 1 14 14 ARG HG3 H 1 1.328 0.000 . . . . . . A 14 ARG HG3 . 30857 1 169 . 1 . 1 14 14 ARG HD2 H 1 3.112 0.003 . . . . . . A 14 ARG HD2 . 30857 1 170 . 1 . 1 14 14 ARG HD3 H 1 2.889 0.007 . . . . . . A 14 ARG HD3 . 30857 1 171 . 1 . 1 14 14 ARG HE H 1 7.100 0.000 . . . . . . A 14 ARG HE . 30857 1 172 . 1 . 1 14 14 ARG C C 13 172.939 0.000 . . . . . . A 14 ARG C . 30857 1 173 . 1 . 1 14 14 ARG CA C 13 55.066 0.051 . . . . . . A 14 ARG CA . 30857 1 174 . 1 . 1 14 14 ARG CB C 13 35.462 0.023 . . . . . . A 14 ARG CB . 30857 1 175 . 1 . 1 14 14 ARG CG C 13 28.916 0.078 . . . . . . A 14 ARG CG . 30857 1 176 . 1 . 1 14 14 ARG CD C 13 44.581 0.048 . . . . . . A 14 ARG CD . 30857 1 177 . 1 . 1 14 14 ARG N N 15 126.498 0.008 . . . . . . A 14 ARG N . 30857 1 178 . 1 . 1 14 14 ARG NE N 15 85.179 0.000 . . . . . . A 14 ARG NE . 30857 1 179 . 1 . 1 15 15 ILE H H 1 8.188 0.003 . . . . . . A 15 ILE H . 30857 1 180 . 1 . 1 15 15 ILE HA H 1 4.341 0.003 . . . . . . A 15 ILE HA . 30857 1 181 . 1 . 1 15 15 ILE HB H 1 1.809 0.000 . . . . . . A 15 ILE HB . 30857 1 182 . 1 . 1 15 15 ILE HG12 H 1 1.354 0.000 . . . . . . A 15 ILE HG12 . 30857 1 183 . 1 . 1 15 15 ILE HG13 H 1 1.354 0.000 . . . . . . A 15 ILE HG13 . 30857 1 184 . 1 . 1 15 15 ILE HG21 H 1 0.897 0.002 . . . . . . A 15 ILE HG21 . 30857 1 185 . 1 . 1 15 15 ILE HG22 H 1 0.897 0.002 . . . . . . A 15 ILE HG22 . 30857 1 186 . 1 . 1 15 15 ILE HG23 H 1 0.897 0.002 . . . . . . A 15 ILE HG23 . 30857 1 187 . 1 . 1 15 15 ILE HD11 H 1 0.675 0.006 . . . . . . A 15 ILE HD11 . 30857 1 188 . 1 . 1 15 15 ILE HD12 H 1 0.675 0.006 . . . . . . A 15 ILE HD12 . 30857 1 189 . 1 . 1 15 15 ILE HD13 H 1 0.675 0.006 . . . . . . A 15 ILE HD13 . 30857 1 190 . 1 . 1 15 15 ILE C C 13 176.886 0.000 . . . . . . A 15 ILE C . 30857 1 191 . 1 . 1 15 15 ILE CA C 13 60.864 0.017 . . . . . . A 15 ILE CA . 30857 1 192 . 1 . 1 15 15 ILE CB C 13 38.773 0.047 . . . . . . A 15 ILE CB . 30857 1 193 . 1 . 1 15 15 ILE CG1 C 13 28.056 0.078 . . . . . . A 15 ILE CG1 . 30857 1 194 . 1 . 1 15 15 ILE CG2 C 13 18.480 0.014 . . . . . . A 15 ILE CG2 . 30857 1 195 . 1 . 1 15 15 ILE CD1 C 13 11.794 0.002 . . . . . . A 15 ILE CD1 . 30857 1 196 . 1 . 1 15 15 ILE N N 15 119.107 0.005 . . . . . . A 15 ILE N . 30857 1 197 . 1 . 1 16 16 ALA H H 1 8.908 0.002 . . . . . . A 16 ALA H . 30857 1 198 . 1 . 1 16 16 ALA HA H 1 4.663 0.000 . . . . . . A 16 ALA HA . 30857 1 199 . 1 . 1 16 16 ALA HB1 H 1 1.902 0.000 . . . . . . A 16 ALA HB1 . 30857 1 200 . 1 . 1 16 16 ALA HB2 H 1 1.902 0.000 . . . . . . A 16 ALA HB2 . 30857 1 201 . 1 . 1 16 16 ALA HB3 H 1 1.902 0.000 . . . . . . A 16 ALA HB3 . 30857 1 202 . 1 . 1 16 16 ALA CA C 13 53.149 0.005 . . . . . . A 16 ALA CA . 30857 1 203 . 1 . 1 16 16 ALA CB C 13 19.215 0.004 . . . . . . A 16 ALA CB . 30857 1 204 . 1 . 1 16 16 ALA N N 15 131.363 0.006 . . . . . . A 16 ALA N . 30857 1 205 . 1 . 1 17 17 PRO HA H 1 4.356 0.004 . . . . . . A 17 PRO HA . 30857 1 206 . 1 . 1 17 17 PRO HB2 H 1 2.016 0.000 . . . . . . A 17 PRO HB2 . 30857 1 207 . 1 . 1 17 17 PRO HB3 H 1 2.016 0.000 . . . . . . A 17 PRO HB3 . 30857 1 208 . 1 . 1 17 17 PRO HG2 H 1 2.084 0.000 . . . . . . A 17 PRO HG2 . 30857 1 209 . 1 . 1 17 17 PRO HG3 H 1 2.004 0.000 . . . . . . A 17 PRO HG3 . 30857 1 210 . 1 . 1 17 17 PRO HD2 H 1 3.821 0.000 . . . . . . A 17 PRO HD2 . 30857 1 211 . 1 . 1 17 17 PRO HD3 H 1 3.740 0.026 . . . . . . A 17 PRO HD3 . 30857 1 212 . 1 . 1 17 17 PRO C C 13 176.770 0.000 . . . . . . A 17 PRO C . 30857 1 213 . 1 . 1 17 17 PRO CA C 13 66.824 0.022 . . . . . . A 17 PRO CA . 30857 1 214 . 1 . 1 17 17 PRO CB C 13 32.877 0.031 . . . . . . A 17 PRO CB . 30857 1 215 . 1 . 1 17 17 PRO CG C 13 29.213 0.080 . . . . . . A 17 PRO CG . 30857 1 216 . 1 . 1 17 17 PRO CD C 13 51.865 0.039 . . . . . . A 17 PRO CD . 30857 1 217 . 1 . 1 18 18 ASN H H 1 7.545 0.002 . . . . . . A 18 ASN H . 30857 1 218 . 1 . 1 18 18 ASN HA H 1 4.610 0.004 . . . . . . A 18 ASN HA . 30857 1 219 . 1 . 1 18 18 ASN HB2 H 1 3.243 0.004 . . . . . . A 18 ASN HB2 . 30857 1 220 . 1 . 1 18 18 ASN HB3 H 1 2.826 0.003 . . . . . . A 18 ASN HB3 . 30857 1 221 . 1 . 1 18 18 ASN HD21 H 1 7.390 0.000 . . . . . . A 18 ASN HD21 . 30857 1 222 . 1 . 1 18 18 ASN HD22 H 1 6.037 0.000 . . . . . . A 18 ASN HD22 . 30857 1 223 . 1 . 1 18 18 ASN C C 13 176.631 0.000 . . . . . . A 18 ASN C . 30857 1 224 . 1 . 1 18 18 ASN CA C 13 53.735 0.022 . . . . . . A 18 ASN CA . 30857 1 225 . 1 . 1 18 18 ASN CB C 13 38.464 0.019 . . . . . . A 18 ASN CB . 30857 1 226 . 1 . 1 18 18 ASN N N 15 111.620 0.009 . . . . . . A 18 ASN N . 30857 1 227 . 1 . 1 18 18 ASN ND2 N 15 107.699 0.000 . . . . . . A 18 ASN ND2 . 30857 1 228 . 1 . 1 19 19 GLY H H 1 8.626 0.002 . . . . . . A 19 GLY H . 30857 1 229 . 1 . 1 19 19 GLY HA2 H 1 3.550 0.005 . . . . . . A 19 GLY HA2 . 30857 1 230 . 1 . 1 19 19 GLY HA3 H 1 4.287 0.000 . . . . . . A 19 GLY HA3 . 30857 1 231 . 1 . 1 19 19 GLY C C 13 173.823 0.000 . . . . . . A 19 GLY C . 30857 1 232 . 1 . 1 19 19 GLY CA C 13 46.439 0.050 . . . . . . A 19 GLY CA . 30857 1 233 . 1 . 1 19 19 GLY N N 15 108.682 0.001 . . . . . . A 19 GLY N . 30857 1 234 . 1 . 1 20 20 ARG H H 1 7.760 0.002 . . . . . . A 20 ARG H . 30857 1 235 . 1 . 1 20 20 ARG HA H 1 4.808 0.000 . . . . . . A 20 ARG HA . 30857 1 236 . 1 . 1 20 20 ARG HB2 H 1 2.038 0.000 . . . . . . A 20 ARG HB2 . 30857 1 237 . 1 . 1 20 20 ARG HB3 H 1 1.849 0.000 . . . . . . A 20 ARG HB3 . 30857 1 238 . 1 . 1 20 20 ARG HG2 H 1 1.816 0.000 . . . . . . A 20 ARG HG2 . 30857 1 239 . 1 . 1 20 20 ARG HG3 H 1 1.663 0.000 . . . . . . A 20 ARG HG3 . 30857 1 240 . 1 . 1 20 20 ARG HD2 H 1 2.890 0.000 . . . . . . A 20 ARG HD2 . 30857 1 241 . 1 . 1 20 20 ARG HD3 H 1 2.628 0.000 . . . . . . A 20 ARG HD3 . 30857 1 242 . 1 . 1 20 20 ARG CA C 13 55.121 0.010 . . . . . . A 20 ARG CA . 30857 1 243 . 1 . 1 20 20 ARG CB C 13 32.617 0.010 . . . . . . A 20 ARG CB . 30857 1 244 . 1 . 1 20 20 ARG CG C 13 27.982 0.001 . . . . . . A 20 ARG CG . 30857 1 245 . 1 . 1 20 20 ARG CD C 13 44.866 0.000 . . . . . . A 20 ARG CD . 30857 1 246 . 1 . 1 20 20 ARG N N 15 122.609 0.002 . . . . . . A 20 ARG N . 30857 1 247 . 1 . 1 21 21 PRO HA H 1 5.139 0.002 . . . . . . A 21 PRO HA . 30857 1 248 . 1 . 1 21 21 PRO HB2 H 1 1.675 0.003 . . . . . . A 21 PRO HB2 . 30857 1 249 . 1 . 1 21 21 PRO HB3 H 1 2.078 0.004 . . . . . . A 21 PRO HB3 . 30857 1 250 . 1 . 1 21 21 PRO HG2 H 1 2.326 0.001 . . . . . . A 21 PRO HG2 . 30857 1 251 . 1 . 1 21 21 PRO HG3 H 1 2.078 0.000 . . . . . . A 21 PRO HG3 . 30857 1 252 . 1 . 1 21 21 PRO HD2 H 1 4.130 0.003 . . . . . . A 21 PRO HD2 . 30857 1 253 . 1 . 1 21 21 PRO HD3 H 1 3.874 0.023 . . . . . . A 21 PRO HD3 . 30857 1 254 . 1 . 1 21 21 PRO C C 13 175.412 0.000 . . . . . . A 21 PRO C . 30857 1 255 . 1 . 1 21 21 PRO CA C 13 63.759 0.003 . . . . . . A 21 PRO CA . 30857 1 256 . 1 . 1 21 21 PRO CB C 13 34.093 0.048 . . . . . . A 21 PRO CB . 30857 1 257 . 1 . 1 21 21 PRO CG C 13 28.741 0.070 . . . . . . A 21 PRO CG . 30857 1 258 . 1 . 1 21 21 PRO CD C 13 52.152 0.034 . . . . . . A 21 PRO CD . 30857 1 259 . 1 . 1 22 22 PHE H H 1 8.810 0.003 . . . . . . A 22 PHE H . 30857 1 260 . 1 . 1 22 22 PHE HA H 1 4.732 0.012 . . . . . . A 22 PHE HA . 30857 1 261 . 1 . 1 22 22 PHE HB2 H 1 2.292 0.002 . . . . . . A 22 PHE HB2 . 30857 1 262 . 1 . 1 22 22 PHE HB3 H 1 2.526 0.003 . . . . . . A 22 PHE HB3 . 30857 1 263 . 1 . 1 22 22 PHE HD1 H 1 6.677 0.003 . . . . . . A 22 PHE HD1 . 30857 1 264 . 1 . 1 22 22 PHE HD2 H 1 6.677 0.003 . . . . . . A 22 PHE HD2 . 30857 1 265 . 1 . 1 22 22 PHE HE1 H 1 6.825 0.003 . . . . . . A 22 PHE HE1 . 30857 1 266 . 1 . 1 22 22 PHE HE2 H 1 6.825 0.003 . . . . . . A 22 PHE HE2 . 30857 1 267 . 1 . 1 22 22 PHE HZ H 1 7.071 0.000 . . . . . . A 22 PHE HZ . 30857 1 268 . 1 . 1 22 22 PHE C C 13 171.806 0.000 . . . . . . A 22 PHE C . 30857 1 269 . 1 . 1 22 22 PHE CA C 13 56.946 0.071 . . . . . . A 22 PHE CA . 30857 1 270 . 1 . 1 22 22 PHE CB C 13 41.787 0.031 . . . . . . A 22 PHE CB . 30857 1 271 . 1 . 1 22 22 PHE CD1 C 13 132.397 0.000 . . . . . . A 22 PHE CD1 . 30857 1 272 . 1 . 1 22 22 PHE CE1 C 13 130.489 0.000 . . . . . . A 22 PHE CE1 . 30857 1 273 . 1 . 1 22 22 PHE CZ C 13 130.360 0.000 . . . . . . A 22 PHE CZ . 30857 1 274 . 1 . 1 22 22 PHE N N 15 118.069 0.005 . . . . . . A 22 PHE N . 30857 1 275 . 1 . 1 23 23 PHE H H 1 8.836 0.003 . . . . . . A 23 PHE H . 30857 1 276 . 1 . 1 23 23 PHE HA H 1 5.331 0.003 . . . . . . A 23 PHE HA . 30857 1 277 . 1 . 1 23 23 PHE HB2 H 1 3.194 0.004 . . . . . . A 23 PHE HB2 . 30857 1 278 . 1 . 1 23 23 PHE HB3 H 1 3.194 0.004 . . . . . . A 23 PHE HB3 . 30857 1 279 . 1 . 1 23 23 PHE HD1 H 1 7.063 0.002 . . . . . . A 23 PHE HD1 . 30857 1 280 . 1 . 1 23 23 PHE HD2 H 1 7.063 0.002 . . . . . . A 23 PHE HD2 . 30857 1 281 . 1 . 1 23 23 PHE HE1 H 1 7.238 0.000 . . . . . . A 23 PHE HE1 . 30857 1 282 . 1 . 1 23 23 PHE HE2 H 1 7.238 0.000 . . . . . . A 23 PHE HE2 . 30857 1 283 . 1 . 1 23 23 PHE HZ H 1 7.284 0.000 . . . . . . A 23 PHE HZ . 30857 1 284 . 1 . 1 23 23 PHE C C 13 174.181 0.000 . . . . . . A 23 PHE C . 30857 1 285 . 1 . 1 23 23 PHE CA C 13 58.232 0.085 . . . . . . A 23 PHE CA . 30857 1 286 . 1 . 1 23 23 PHE CB C 13 43.139 0.022 . . . . . . A 23 PHE CB . 30857 1 287 . 1 . 1 23 23 PHE CD1 C 13 132.416 0.000 . . . . . . A 23 PHE CD1 . 30857 1 288 . 1 . 1 23 23 PHE CZ C 13 130.714 0.000 . . . . . . A 23 PHE CZ . 30857 1 289 . 1 . 1 23 23 PHE N N 15 117.524 0.003 . . . . . . A 23 PHE N . 30857 1 290 . 1 . 1 24 24 ILE H H 1 9.234 0.004 . . . . . . A 24 ILE H . 30857 1 291 . 1 . 1 24 24 ILE HA H 1 4.276 0.004 . . . . . . A 24 ILE HA . 30857 1 292 . 1 . 1 24 24 ILE HB H 1 1.282 0.011 . . . . . . A 24 ILE HB . 30857 1 293 . 1 . 1 24 24 ILE HG12 H 1 0.816 0.002 . . . . . . A 24 ILE HG12 . 30857 1 294 . 1 . 1 24 24 ILE HG13 H 1 0.816 0.002 . . . . . . A 24 ILE HG13 . 30857 1 295 . 1 . 1 24 24 ILE HG21 H 1 0.044 0.004 . . . . . . A 24 ILE HG21 . 30857 1 296 . 1 . 1 24 24 ILE HG22 H 1 0.044 0.004 . . . . . . A 24 ILE HG22 . 30857 1 297 . 1 . 1 24 24 ILE HG23 H 1 0.044 0.004 . . . . . . A 24 ILE HG23 . 30857 1 298 . 1 . 1 24 24 ILE HD11 H 1 0.585 0.001 . . . . . . A 24 ILE HD11 . 30857 1 299 . 1 . 1 24 24 ILE HD12 H 1 0.585 0.001 . . . . . . A 24 ILE HD12 . 30857 1 300 . 1 . 1 24 24 ILE HD13 H 1 0.585 0.001 . . . . . . A 24 ILE HD13 . 30857 1 301 . 1 . 1 24 24 ILE C C 13 173.989 0.000 . . . . . . A 24 ILE C . 30857 1 302 . 1 . 1 24 24 ILE CA C 13 61.317 0.020 . . . . . . A 24 ILE CA . 30857 1 303 . 1 . 1 24 24 ILE CB C 13 42.599 0.032 . . . . . . A 24 ILE CB . 30857 1 304 . 1 . 1 24 24 ILE CG1 C 13 29.020 0.086 . . . . . . A 24 ILE CG1 . 30857 1 305 . 1 . 1 24 24 ILE CG2 C 13 17.660 0.037 . . . . . . A 24 ILE CG2 . 30857 1 306 . 1 . 1 24 24 ILE CD1 C 13 15.840 0.006 . . . . . . A 24 ILE CD1 . 30857 1 307 . 1 . 1 24 24 ILE N N 15 122.445 0.003 . . . . . . A 24 ILE N . 30857 1 308 . 1 . 1 25 25 ASP H H 1 8.185 0.003 . . . . . . A 25 ASP H . 30857 1 309 . 1 . 1 25 25 ASP HA H 1 3.599 0.004 . . . . . . A 25 ASP HA . 30857 1 310 . 1 . 1 25 25 ASP HB2 H 1 2.002 0.000 . . . . . . A 25 ASP HB2 . 30857 1 311 . 1 . 1 25 25 ASP HB3 H 1 0.105 0.001 . . . . . . A 25 ASP HB3 . 30857 1 312 . 1 . 1 25 25 ASP C C 13 177.964 0.000 . . . . . . A 25 ASP C . 30857 1 313 . 1 . 1 25 25 ASP CA C 13 52.478 0.024 . . . . . . A 25 ASP CA . 30857 1 314 . 1 . 1 25 25 ASP CB C 13 40.473 0.014 . . . . . . A 25 ASP CB . 30857 1 315 . 1 . 1 25 25 ASP N N 15 124.663 0.004 . . . . . . A 25 ASP N . 30857 1 316 . 1 . 1 26 26 HIS H H 1 8.756 0.002 . . . . . . A 26 HIS H . 30857 1 317 . 1 . 1 26 26 HIS HA H 1 4.166 0.000 . . . . . . A 26 HIS HA . 30857 1 318 . 1 . 1 26 26 HIS HB2 H 1 3.344 0.003 . . . . . . A 26 HIS HB2 . 30857 1 319 . 1 . 1 26 26 HIS HB3 H 1 3.038 0.000 . . . . . . A 26 HIS HB3 . 30857 1 320 . 1 . 1 26 26 HIS HD1 H 1 6.939 0.000 . . . . . . A 26 HIS HD1 . 30857 1 321 . 1 . 1 26 26 HIS HD2 H 1 6.924 0.000 . . . . . . A 26 HIS HD2 . 30857 1 322 . 1 . 1 26 26 HIS HE1 H 1 7.849 0.000 . . . . . . A 26 HIS HE1 . 30857 1 323 . 1 . 1 26 26 HIS C C 13 177.020 0.000 . . . . . . A 26 HIS C . 30857 1 324 . 1 . 1 26 26 HIS CA C 13 60.168 0.004 . . . . . . A 26 HIS CA . 30857 1 325 . 1 . 1 26 26 HIS CB C 13 31.066 0.050 . . . . . . A 26 HIS CB . 30857 1 326 . 1 . 1 26 26 HIS CD2 C 13 118.546 0.229 . . . . . . A 26 HIS CD2 . 30857 1 327 . 1 . 1 26 26 HIS CE1 C 13 138.390 0.000 . . . . . . A 26 HIS CE1 . 30857 1 328 . 1 . 1 26 26 HIS N N 15 123.289 0.008 . . . . . . A 26 HIS N . 30857 1 329 . 1 . 1 27 27 ASN H H 1 8.354 0.002 . . . . . . A 27 ASN H . 30857 1 330 . 1 . 1 27 27 ASN HA H 1 4.458 0.005 . . . . . . A 27 ASN HA . 30857 1 331 . 1 . 1 27 27 ASN HB2 H 1 3.252 0.003 . . . . . . A 27 ASN HB2 . 30857 1 332 . 1 . 1 27 27 ASN HB3 H 1 2.710 0.001 . . . . . . A 27 ASN HB3 . 30857 1 333 . 1 . 1 27 27 ASN HD21 H 1 8.066 0.000 . . . . . . A 27 ASN HD21 . 30857 1 334 . 1 . 1 27 27 ASN HD22 H 1 7.690 0.000 . . . . . . A 27 ASN HD22 . 30857 1 335 . 1 . 1 27 27 ASN C C 13 176.881 0.000 . . . . . . A 27 ASN C . 30857 1 336 . 1 . 1 27 27 ASN CA C 13 57.331 0.064 . . . . . . A 27 ASN CA . 30857 1 337 . 1 . 1 27 27 ASN CB C 13 39.854 0.033 . . . . . . A 27 ASN CB . 30857 1 338 . 1 . 1 27 27 ASN N N 15 115.704 0.006 . . . . . . A 27 ASN N . 30857 1 339 . 1 . 1 27 27 ASN ND2 N 15 117.922 0.000 . . . . . . A 27 ASN ND2 . 30857 1 340 . 1 . 1 28 28 THR H H 1 6.643 0.002 . . . . . . A 28 THR H . 30857 1 341 . 1 . 1 28 28 THR HA H 1 4.307 0.000 . . . . . . A 28 THR HA . 30857 1 342 . 1 . 1 28 28 THR HB H 1 4.306 0.005 . . . . . . A 28 THR HB . 30857 1 343 . 1 . 1 28 28 THR HG21 H 1 1.137 0.001 . . . . . . A 28 THR HG21 . 30857 1 344 . 1 . 1 28 28 THR HG22 H 1 1.137 0.001 . . . . . . A 28 THR HG22 . 30857 1 345 . 1 . 1 28 28 THR HG23 H 1 1.137 0.001 . . . . . . A 28 THR HG23 . 30857 1 346 . 1 . 1 28 28 THR C C 13 174.452 0.000 . . . . . . A 28 THR C . 30857 1 347 . 1 . 1 28 28 THR CA C 13 62.376 0.048 . . . . . . A 28 THR CA . 30857 1 348 . 1 . 1 28 28 THR CB C 13 71.940 0.027 . . . . . . A 28 THR CB . 30857 1 349 . 1 . 1 28 28 THR CG2 C 13 22.441 0.031 . . . . . . A 28 THR CG2 . 30857 1 350 . 1 . 1 28 28 THR N N 15 104.297 0.005 . . . . . . A 28 THR N . 30857 1 351 . 1 . 1 29 29 LYS H H 1 8.017 0.002 . . . . . . A 29 LYS H . 30857 1 352 . 1 . 1 29 29 LYS HA H 1 3.723 0.005 . . . . . . A 29 LYS HA . 30857 1 353 . 1 . 1 29 29 LYS HB2 H 1 2.093 0.002 . . . . . . A 29 LYS HB2 . 30857 1 354 . 1 . 1 29 29 LYS HB3 H 1 1.818 0.011 . . . . . . A 29 LYS HB3 . 30857 1 355 . 1 . 1 29 29 LYS HG2 H 1 1.300 0.000 . . . . . . A 29 LYS HG2 . 30857 1 356 . 1 . 1 29 29 LYS HG3 H 1 1.300 0.000 . . . . . . A 29 LYS HG3 . 30857 1 357 . 1 . 1 29 29 LYS HD2 H 1 1.613 0.000 . . . . . . A 29 LYS HD2 . 30857 1 358 . 1 . 1 29 29 LYS HD3 H 1 1.613 0.000 . . . . . . A 29 LYS HD3 . 30857 1 359 . 1 . 1 29 29 LYS HE2 H 1 2.998 0.003 . . . . . . A 29 LYS HE2 . 30857 1 360 . 1 . 1 29 29 LYS HE3 H 1 2.998 0.003 . . . . . . A 29 LYS HE3 . 30857 1 361 . 1 . 1 29 29 LYS C C 13 175.873 0.000 . . . . . . A 29 LYS C . 30857 1 362 . 1 . 1 29 29 LYS CA C 13 58.506 0.039 . . . . . . A 29 LYS CA . 30857 1 363 . 1 . 1 29 29 LYS CB C 13 30.131 0.083 . . . . . . A 29 LYS CB . 30857 1 364 . 1 . 1 29 29 LYS CG C 13 26.361 0.031 . . . . . . A 29 LYS CG . 30857 1 365 . 1 . 1 29 29 LYS CD C 13 30.581 0.000 . . . . . . A 29 LYS CD . 30857 1 366 . 1 . 1 29 29 LYS CE C 13 43.692 0.015 . . . . . . A 29 LYS CE . 30857 1 367 . 1 . 1 29 29 LYS N N 15 119.466 0.006 . . . . . . A 29 LYS N . 30857 1 368 . 1 . 1 30 30 THR H H 1 7.382 0.003 . . . . . . A 30 THR H . 30857 1 369 . 1 . 1 30 30 THR HA H 1 4.590 0.002 . . . . . . A 30 THR HA . 30857 1 370 . 1 . 1 30 30 THR HB H 1 3.968 0.001 . . . . . . A 30 THR HB . 30857 1 371 . 1 . 1 30 30 THR HG21 H 1 1.123 0.001 . . . . . . A 30 THR HG21 . 30857 1 372 . 1 . 1 30 30 THR HG22 H 1 1.123 0.001 . . . . . . A 30 THR HG22 . 30857 1 373 . 1 . 1 30 30 THR HG23 H 1 1.123 0.001 . . . . . . A 30 THR HG23 . 30857 1 374 . 1 . 1 30 30 THR C C 13 173.289 0.000 . . . . . . A 30 THR C . 30857 1 375 . 1 . 1 30 30 THR CA C 13 62.054 0.076 . . . . . . A 30 THR CA . 30857 1 376 . 1 . 1 30 30 THR CB C 13 73.297 0.060 . . . . . . A 30 THR CB . 30857 1 377 . 1 . 1 30 30 THR CG2 C 13 22.719 0.050 . . . . . . A 30 THR CG2 . 30857 1 378 . 1 . 1 30 30 THR N N 15 110.760 0.006 . . . . . . A 30 THR N . 30857 1 379 . 1 . 1 31 31 THR H H 1 8.298 0.002 . . . . . . A 31 THR H . 30857 1 380 . 1 . 1 31 31 THR HA H 1 5.237 0.000 . . . . . . A 31 THR HA . 30857 1 381 . 1 . 1 31 31 THR HB H 1 3.840 0.004 . . . . . . A 31 THR HB . 30857 1 382 . 1 . 1 31 31 THR HG21 H 1 0.998 0.003 . . . . . . A 31 THR HG21 . 30857 1 383 . 1 . 1 31 31 THR HG22 H 1 0.998 0.003 . . . . . . A 31 THR HG22 . 30857 1 384 . 1 . 1 31 31 THR HG23 H 1 0.998 0.003 . . . . . . A 31 THR HG23 . 30857 1 385 . 1 . 1 31 31 THR C C 13 173.745 0.000 . . . . . . A 31 THR C . 30857 1 386 . 1 . 1 31 31 THR CA C 13 61.666 0.064 . . . . . . A 31 THR CA . 30857 1 387 . 1 . 1 31 31 THR CB C 13 72.570 0.036 . . . . . . A 31 THR CB . 30857 1 388 . 1 . 1 31 31 THR CG2 C 13 23.209 0.054 . . . . . . A 31 THR CG2 . 30857 1 389 . 1 . 1 31 31 THR N N 15 115.253 0.016 . . . . . . A 31 THR N . 30857 1 390 . 1 . 1 32 32 THR H H 1 9.265 0.003 . . . . . . A 32 THR H . 30857 1 391 . 1 . 1 32 32 THR HA H 1 4.842 0.001 . . . . . . A 32 THR HA . 30857 1 392 . 1 . 1 32 32 THR HB H 1 4.374 0.002 . . . . . . A 32 THR HB . 30857 1 393 . 1 . 1 32 32 THR HG21 H 1 1.587 0.001 . . . . . . A 32 THR HG21 . 30857 1 394 . 1 . 1 32 32 THR HG22 H 1 1.587 0.001 . . . . . . A 32 THR HG22 . 30857 1 395 . 1 . 1 32 32 THR HG23 H 1 1.587 0.001 . . . . . . A 32 THR HG23 . 30857 1 396 . 1 . 1 32 32 THR C C 13 172.099 0.000 . . . . . . A 32 THR C . 30857 1 397 . 1 . 1 32 32 THR CA C 13 60.731 0.046 . . . . . . A 32 THR CA . 30857 1 398 . 1 . 1 32 32 THR CB C 13 70.951 0.022 . . . . . . A 32 THR CB . 30857 1 399 . 1 . 1 32 32 THR CG2 C 13 21.469 0.011 . . . . . . A 32 THR CG2 . 30857 1 400 . 1 . 1 32 32 THR N N 15 117.918 0.009 . . . . . . A 32 THR N . 30857 1 401 . 1 . 1 33 33 TRP H H 1 8.693 0.002 . . . . . . A 33 TRP H . 30857 1 402 . 1 . 1 33 33 TRP HA H 1 5.121 0.000 . . . . . . A 33 TRP HA . 30857 1 403 . 1 . 1 33 33 TRP HB2 H 1 3.176 0.005 . . . . . . A 33 TRP HB2 . 30857 1 404 . 1 . 1 33 33 TRP HB3 H 1 3.755 0.000 . . . . . . A 33 TRP HB3 . 30857 1 405 . 1 . 1 33 33 TRP HD1 H 1 7.403 0.006 . . . . . . A 33 TRP HD1 . 30857 1 406 . 1 . 1 33 33 TRP HE1 H 1 10.064 0.000 . . . . . . A 33 TRP HE1 . 30857 1 407 . 1 . 1 33 33 TRP HE3 H 1 6.828 0.000 . . . . . . A 33 TRP HE3 . 30857 1 408 . 1 . 1 33 33 TRP HZ2 H 1 7.313 0.000 . . . . . . A 33 TRP HZ2 . 30857 1 409 . 1 . 1 33 33 TRP HZ3 H 1 8.185 0.006 . . . . . . A 33 TRP HZ3 . 30857 1 410 . 1 . 1 33 33 TRP HH2 H 1 6.969 0.000 . . . . . . A 33 TRP HH2 . 30857 1 411 . 1 . 1 33 33 TRP C C 13 176.919 0.000 . . . . . . A 33 TRP C . 30857 1 412 . 1 . 1 33 33 TRP CA C 13 59.210 0.007 . . . . . . A 33 TRP CA . 30857 1 413 . 1 . 1 33 33 TRP CB C 13 31.673 0.059 . . . . . . A 33 TRP CB . 30857 1 414 . 1 . 1 33 33 TRP CD1 C 13 127.895 0.267 . . . . . . A 33 TRP CD1 . 30857 1 415 . 1 . 1 33 33 TRP CE3 C 13 121.165 0.127 . . . . . . A 33 TRP CE3 . 30857 1 416 . 1 . 1 33 33 TRP CZ2 C 13 114.487 0.089 . . . . . . A 33 TRP CZ2 . 30857 1 417 . 1 . 1 33 33 TRP CZ3 C 13 122.248 0.063 . . . . . . A 33 TRP CZ3 . 30857 1 418 . 1 . 1 33 33 TRP CH2 C 13 124.011 0.000 . . . . . . A 33 TRP CH2 . 30857 1 419 . 1 . 1 33 33 TRP N N 15 125.076 0.004 . . . . . . A 33 TRP N . 30857 1 420 . 1 . 1 33 33 TRP NE1 N 15 128.768 0.000 . . . . . . A 33 TRP NE1 . 30857 1 421 . 1 . 1 34 34 GLU H H 1 8.749 0.002 . . . . . . A 34 GLU H . 30857 1 422 . 1 . 1 34 34 GLU HA H 1 4.313 0.005 . . . . . . A 34 GLU HA . 30857 1 423 . 1 . 1 34 34 GLU HB2 H 1 1.907 0.003 . . . . . . A 34 GLU HB2 . 30857 1 424 . 1 . 1 34 34 GLU HB3 H 1 1.907 0.003 . . . . . . A 34 GLU HB3 . 30857 1 425 . 1 . 1 34 34 GLU HG2 H 1 2.229 0.011 . . . . . . A 34 GLU HG2 . 30857 1 426 . 1 . 1 34 34 GLU HG3 H 1 2.126 0.008 . . . . . . A 34 GLU HG3 . 30857 1 427 . 1 . 1 34 34 GLU C C 13 174.368 0.000 . . . . . . A 34 GLU C . 30857 1 428 . 1 . 1 34 34 GLU CA C 13 57.270 0.035 . . . . . . A 34 GLU CA . 30857 1 429 . 1 . 1 34 34 GLU CB C 13 31.511 0.085 . . . . . . A 34 GLU CB . 30857 1 430 . 1 . 1 34 34 GLU CG C 13 37.615 0.037 . . . . . . A 34 GLU CG . 30857 1 431 . 1 . 1 34 34 GLU N N 15 122.052 0.004 . . . . . . A 34 GLU N . 30857 1 432 . 1 . 1 35 35 ASP H H 1 8.197 0.002 . . . . . . A 35 ASP H . 30857 1 433 . 1 . 1 35 35 ASP HA H 1 2.824 0.000 . . . . . . A 35 ASP HA . 30857 1 434 . 1 . 1 35 35 ASP HB2 H 1 2.644 0.000 . . . . . . A 35 ASP HB2 . 30857 1 435 . 1 . 1 35 35 ASP HB3 H 1 2.337 0.000 . . . . . . A 35 ASP HB3 . 30857 1 436 . 1 . 1 35 35 ASP CA C 13 51.910 0.013 . . . . . . A 35 ASP CA . 30857 1 437 . 1 . 1 35 35 ASP CB C 13 43.051 0.009 . . . . . . A 35 ASP CB . 30857 1 438 . 1 . 1 35 35 ASP N N 15 126.050 0.005 . . . . . . A 35 ASP N . 30857 1 439 . 1 . 1 36 36 PRO HA H 1 3.949 0.000 . . . . . . A 36 PRO HA . 30857 1 440 . 1 . 1 36 36 PRO HB2 H 1 0.883 0.000 . . . . . . A 36 PRO HB2 . 30857 1 441 . 1 . 1 36 36 PRO HB3 H 1 0.883 0.000 . . . . . . A 36 PRO HB3 . 30857 1 442 . 1 . 1 36 36 PRO HG2 H 1 0.665 0.000 . . . . . . A 36 PRO HG2 . 30857 1 443 . 1 . 1 36 36 PRO HG3 H 1 0.395 0.000 . . . . . . A 36 PRO HG3 . 30857 1 444 . 1 . 1 36 36 PRO HD2 H 1 2.676 0.000 . . . . . . A 36 PRO HD2 . 30857 1 445 . 1 . 1 36 36 PRO HD3 H 1 2.747 0.000 . . . . . . A 36 PRO HD3 . 30857 1 446 . 1 . 1 36 36 PRO C C 13 177.949 0.000 . . . . . . A 36 PRO C . 30857 1 447 . 1 . 1 36 36 PRO CA C 13 64.678 0.015 . . . . . . A 36 PRO CA . 30857 1 448 . 1 . 1 36 36 PRO CB C 13 32.339 0.014 . . . . . . A 36 PRO CB . 30857 1 449 . 1 . 1 36 36 PRO CG C 13 27.413 0.083 . . . . . . A 36 PRO CG . 30857 1 450 . 1 . 1 36 36 PRO CD C 13 51.206 0.028 . . . . . . A 36 PRO CD . 30857 1 451 . 1 . 1 37 37 ARG H H 1 8.286 0.003 . . . . . . A 37 ARG H . 30857 1 452 . 1 . 1 37 37 ARG HA H 1 3.714 0.004 . . . . . . A 37 ARG HA . 30857 1 453 . 1 . 1 37 37 ARG HB2 H 1 1.751 0.000 . . . . . . A 37 ARG HB2 . 30857 1 454 . 1 . 1 37 37 ARG HB3 H 1 1.606 0.000 . . . . . . A 37 ARG HB3 . 30857 1 455 . 1 . 1 37 37 ARG HG2 H 1 1.215 0.001 . . . . . . A 37 ARG HG2 . 30857 1 456 . 1 . 1 37 37 ARG HG3 H 1 1.215 0.001 . . . . . . A 37 ARG HG3 . 30857 1 457 . 1 . 1 37 37 ARG HD2 H 1 3.013 0.004 . . . . . . A 37 ARG HD2 . 30857 1 458 . 1 . 1 37 37 ARG HD3 H 1 3.013 0.004 . . . . . . A 37 ARG HD3 . 30857 1 459 . 1 . 1 37 37 ARG HE H 1 8.726 0.010 . . . . . . A 37 ARG HE . 30857 1 460 . 1 . 1 37 37 ARG C C 13 177.237 0.000 . . . . . . A 37 ARG C . 30857 1 461 . 1 . 1 37 37 ARG CA C 13 58.616 0.042 . . . . . . A 37 ARG CA . 30857 1 462 . 1 . 1 37 37 ARG CB C 13 31.019 0.039 . . . . . . A 37 ARG CB . 30857 1 463 . 1 . 1 37 37 ARG CG C 13 28.050 0.103 . . . . . . A 37 ARG CG . 30857 1 464 . 1 . 1 37 37 ARG CD C 13 44.474 0.048 . . . . . . A 37 ARG CD . 30857 1 465 . 1 . 1 37 37 ARG N N 15 118.455 0.006 . . . . . . A 37 ARG N . 30857 1 466 . 1 . 1 37 37 ARG NE N 15 84.789 0.018 . . . . . . A 37 ARG NE . 30857 1 467 . 1 . 1 38 38 LEU H H 1 7.195 0.003 . . . . . . A 38 LEU H . 30857 1 468 . 1 . 1 38 38 LEU HA H 1 4.139 0.000 . . . . . . A 38 LEU HA . 30857 1 469 . 1 . 1 38 38 LEU HB2 H 1 1.617 0.005 . . . . . . A 38 LEU HB2 . 30857 1 470 . 1 . 1 38 38 LEU HB3 H 1 1.492 0.003 . . . . . . A 38 LEU HB3 . 30857 1 471 . 1 . 1 38 38 LEU HG H 1 1.408 0.000 . . . . . . A 38 LEU HG . 30857 1 472 . 1 . 1 38 38 LEU HD11 H 1 0.765 0.000 . . . . . . A 38 LEU HD11 . 30857 1 473 . 1 . 1 38 38 LEU HD12 H 1 0.765 0.000 . . . . . . A 38 LEU HD12 . 30857 1 474 . 1 . 1 38 38 LEU HD13 H 1 0.765 0.000 . . . . . . A 38 LEU HD13 . 30857 1 475 . 1 . 1 38 38 LEU HD21 H 1 0.923 0.000 . . . . . . A 38 LEU HD21 . 30857 1 476 . 1 . 1 38 38 LEU HD22 H 1 0.923 0.000 . . . . . . A 38 LEU HD22 . 30857 1 477 . 1 . 1 38 38 LEU HD23 H 1 0.923 0.000 . . . . . . A 38 LEU HD23 . 30857 1 478 . 1 . 1 38 38 LEU C C 13 177.137 0.000 . . . . . . A 38 LEU C . 30857 1 479 . 1 . 1 38 38 LEU CA C 13 56.378 0.059 . . . . . . A 38 LEU CA . 30857 1 480 . 1 . 1 38 38 LEU CB C 13 43.040 0.035 . . . . . . A 38 LEU CB . 30857 1 481 . 1 . 1 38 38 LEU CG C 13 28.486 0.000 . . . . . . A 38 LEU CG . 30857 1 482 . 1 . 1 38 38 LEU CD1 C 13 23.873 0.000 . . . . . . A 38 LEU CD1 . 30857 1 483 . 1 . 1 38 38 LEU CD2 C 13 26.520 0.000 . . . . . . A 38 LEU CD2 . 30857 1 484 . 1 . 1 38 38 LEU N N 15 117.251 0.005 . . . . . . A 38 LEU N . 30857 1 485 . 1 . 1 39 39 LYS H H 1 7.263 0.003 . . . . . . A 39 LYS H . 30857 1 486 . 1 . 1 39 39 LYS HA H 1 4.139 0.010 . . . . . . A 39 LYS HA . 30857 1 487 . 1 . 1 39 39 LYS HB2 H 1 1.709 0.235 . . . . . . A 39 LYS HB2 . 30857 1 488 . 1 . 1 39 39 LYS HB3 H 1 1.690 0.211 . . . . . . A 39 LYS HB3 . 30857 1 489 . 1 . 1 39 39 LYS HG2 H 1 1.195 0.000 . . . . . . A 39 LYS HG2 . 30857 1 490 . 1 . 1 39 39 LYS HG3 H 1 1.106 0.000 . . . . . . A 39 LYS HG3 . 30857 1 491 . 1 . 1 39 39 LYS HE2 H 1 2.872 0.000 . . . . . . A 39 LYS HE2 . 30857 1 492 . 1 . 1 39 39 LYS HE3 H 1 2.872 0.000 . . . . . . A 39 LYS HE3 . 30857 1 493 . 1 . 1 39 39 LYS C C 13 175.776 0.000 . . . . . . A 39 LYS C . 30857 1 494 . 1 . 1 39 39 LYS CA C 13 57.292 0.050 . . . . . . A 39 LYS CA . 30857 1 495 . 1 . 1 39 39 LYS CB C 13 34.356 0.039 . . . . . . A 39 LYS CB . 30857 1 496 . 1 . 1 39 39 LYS CG C 13 26.004 0.050 . . . . . . A 39 LYS CG . 30857 1 497 . 1 . 1 39 39 LYS CD C 13 30.009 0.000 . . . . . . A 39 LYS CD . 30857 1 498 . 1 . 1 39 39 LYS CE C 13 43.309 0.047 . . . . . . A 39 LYS CE . 30857 1 499 . 1 . 1 39 39 LYS N N 15 118.531 0.006 . . . . . . A 39 LYS N . 30857 1 500 . 1 . 1 40 40 PHE H H 1 7.797 0.003 . . . . . . A 40 PHE H . 30857 1 501 . 1 . 1 40 40 PHE HA H 1 4.830 0.000 . . . . . . A 40 PHE HA . 30857 1 502 . 1 . 1 40 40 PHE HB2 H 1 3.082 0.000 . . . . . . A 40 PHE HB2 . 30857 1 503 . 1 . 1 40 40 PHE HB3 H 1 2.840 0.000 . . . . . . A 40 PHE HB3 . 30857 1 504 . 1 . 1 40 40 PHE HD1 H 1 7.210 0.003 . . . . . . A 40 PHE HD1 . 30857 1 505 . 1 . 1 40 40 PHE HD2 H 1 7.210 0.003 . . . . . . A 40 PHE HD2 . 30857 1 506 . 1 . 1 40 40 PHE CA C 13 56.439 0.024 . . . . . . A 40 PHE CA . 30857 1 507 . 1 . 1 40 40 PHE CB C 13 40.076 0.023 . . . . . . A 40 PHE CB . 30857 1 508 . 1 . 1 40 40 PHE CD1 C 13 131.566 0.394 . . . . . . A 40 PHE CD1 . 30857 1 509 . 1 . 1 40 40 PHE N N 15 120.780 0.003 . . . . . . A 40 PHE N . 30857 1 510 . 1 . 1 41 41 PRO HA H 1 4.418 0.002 . . . . . . A 41 PRO HA . 30857 1 511 . 1 . 1 41 41 PRO HB2 H 1 1.934 0.002 . . . . . . A 41 PRO HB2 . 30857 1 512 . 1 . 1 41 41 PRO HB3 H 1 1.784 0.026 . . . . . . A 41 PRO HB3 . 30857 1 513 . 1 . 1 41 41 PRO HG2 H 1 1.857 0.000 . . . . . . A 41 PRO HG2 . 30857 1 514 . 1 . 1 41 41 PRO HG3 H 1 1.763 0.000 . . . . . . A 41 PRO HG3 . 30857 1 515 . 1 . 1 41 41 PRO HD2 H 1 3.660 0.007 . . . . . . A 41 PRO HD2 . 30857 1 516 . 1 . 1 41 41 PRO HD3 H 1 3.485 0.001 . . . . . . A 41 PRO HD3 . 30857 1 517 . 1 . 1 41 41 PRO C C 13 177.121 0.000 . . . . . . A 41 PRO C . 30857 1 518 . 1 . 1 41 41 PRO CA C 13 64.372 0.009 . . . . . . A 41 PRO CA . 30857 1 519 . 1 . 1 41 41 PRO CB C 13 33.101 0.097 . . . . . . A 41 PRO CB . 30857 1 520 . 1 . 1 41 41 PRO CG C 13 28.509 0.047 . . . . . . A 41 PRO CG . 30857 1 521 . 1 . 1 41 41 PRO CD C 13 51.775 0.048 . . . . . . A 41 PRO CD . 30857 1 522 . 1 . 1 42 42 VAL H H 1 8.213 0.003 . . . . . . A 42 VAL H . 30857 1 523 . 1 . 1 42 42 VAL HA H 1 3.952 0.006 . . . . . . A 42 VAL HA . 30857 1 524 . 1 . 1 42 42 VAL HB H 1 2.013 0.003 . . . . . . A 42 VAL HB . 30857 1 525 . 1 . 1 42 42 VAL HG11 H 1 0.898 0.008 . . . . . . A 42 VAL HG11 . 30857 1 526 . 1 . 1 42 42 VAL HG12 H 1 0.898 0.008 . . . . . . A 42 VAL HG12 . 30857 1 527 . 1 . 1 42 42 VAL HG13 H 1 0.898 0.008 . . . . . . A 42 VAL HG13 . 30857 1 528 . 1 . 1 42 42 VAL HG21 H 1 0.871 0.000 . . . . . . A 42 VAL HG21 . 30857 1 529 . 1 . 1 42 42 VAL HG22 H 1 0.871 0.000 . . . . . . A 42 VAL HG22 . 30857 1 530 . 1 . 1 42 42 VAL HG23 H 1 0.871 0.000 . . . . . . A 42 VAL HG23 . 30857 1 531 . 1 . 1 42 42 VAL C C 13 176.268 0.000 . . . . . . A 42 VAL C . 30857 1 532 . 1 . 1 42 42 VAL CA C 13 64.284 0.026 . . . . . . A 42 VAL CA . 30857 1 533 . 1 . 1 42 42 VAL CB C 13 33.907 0.061 . . . . . . A 42 VAL CB . 30857 1 534 . 1 . 1 42 42 VAL CG1 C 13 22.117 0.051 . . . . . . A 42 VAL CG1 . 30857 1 535 . 1 . 1 42 42 VAL CG2 C 13 22.383 0.000 . . . . . . A 42 VAL CG2 . 30857 1 536 . 1 . 1 42 42 VAL N N 15 120.064 0.007 . . . . . . A 42 VAL N . 30857 1 537 . 1 . 1 43 43 HIS H H 1 8.286 0.005 . . . . . . A 43 HIS H . 30857 1 538 . 1 . 1 43 43 HIS HA H 1 4.647 0.000 . . . . . . A 43 HIS HA . 30857 1 539 . 1 . 1 43 43 HIS HB2 H 1 3.099 0.003 . . . . . . A 43 HIS HB2 . 30857 1 540 . 1 . 1 43 43 HIS HB3 H 1 3.099 0.003 . . . . . . A 43 HIS HB3 . 30857 1 541 . 1 . 1 43 43 HIS C C 13 175.324 0.000 . . . . . . A 43 HIS C . 30857 1 542 . 1 . 1 43 43 HIS CA C 13 57.499 0.024 . . . . . . A 43 HIS CA . 30857 1 543 . 1 . 1 43 43 HIS CB C 13 31.851 0.033 . . . . . . A 43 HIS CB . 30857 1 544 . 1 . 1 43 43 HIS N N 15 121.730 0.010 . . . . . . A 43 HIS N . 30857 1 545 . 1 . 1 44 44 MET H H 1 8.198 0.003 . . . . . . A 44 MET H . 30857 1 546 . 1 . 1 44 44 MET HA H 1 4.439 0.001 . . . . . . A 44 MET HA . 30857 1 547 . 1 . 1 44 44 MET HB2 H 1 2.032 0.000 . . . . . . A 44 MET HB2 . 30857 1 548 . 1 . 1 44 44 MET HB3 H 1 0.923 0.000 . . . . . . A 44 MET HB3 . 30857 1 549 . 1 . 1 44 44 MET HE1 H 1 2.031 0.000 . . . . . . A 44 MET HE1 . 30857 1 550 . 1 . 1 44 44 MET HE2 H 1 2.031 0.000 . . . . . . A 44 MET HE2 . 30857 1 551 . 1 . 1 44 44 MET HE3 H 1 2.031 0.000 . . . . . . A 44 MET HE3 . 30857 1 552 . 1 . 1 44 44 MET C C 13 175.873 0.000 . . . . . . A 44 MET C . 30857 1 553 . 1 . 1 44 44 MET CA C 13 56.632 0.040 . . . . . . A 44 MET CA . 30857 1 554 . 1 . 1 44 44 MET CB C 13 34.201 0.076 . . . . . . A 44 MET CB . 30857 1 555 . 1 . 1 44 44 MET CE C 13 18.230 0.000 . . . . . . A 44 MET CE . 30857 1 556 . 1 . 1 44 44 MET N N 15 121.803 0.015 . . . . . . A 44 MET N . 30857 1 557 . 1 . 1 45 45 ARG H H 1 8.285 0.002 . . . . . . A 45 ARG H . 30857 1 558 . 1 . 1 45 45 ARG HA H 1 4.363 0.000 . . . . . . A 45 ARG HA . 30857 1 559 . 1 . 1 45 45 ARG HB2 H 1 1.846 0.017 . . . . . . A 45 ARG HB2 . 30857 1 560 . 1 . 1 45 45 ARG HB3 H 1 1.769 0.000 . . . . . . A 45 ARG HB3 . 30857 1 561 . 1 . 1 45 45 ARG HG2 H 1 1.632 0.004 . . . . . . A 45 ARG HG2 . 30857 1 562 . 1 . 1 45 45 ARG HG3 H 1 1.632 0.004 . . . . . . A 45 ARG HG3 . 30857 1 563 . 1 . 1 45 45 ARG HD2 H 1 3.180 0.004 . . . . . . A 45 ARG HD2 . 30857 1 564 . 1 . 1 45 45 ARG HD3 H 1 3.180 0.004 . . . . . . A 45 ARG HD3 . 30857 1 565 . 1 . 1 45 45 ARG C C 13 176.217 0.000 . . . . . . A 45 ARG C . 30857 1 566 . 1 . 1 45 45 ARG CA C 13 57.402 0.053 . . . . . . A 45 ARG CA . 30857 1 567 . 1 . 1 45 45 ARG CB C 13 32.319 0.032 . . . . . . A 45 ARG CB . 30857 1 568 . 1 . 1 45 45 ARG CG C 13 28.372 0.091 . . . . . . A 45 ARG CG . 30857 1 569 . 1 . 1 45 45 ARG CD C 13 44.726 0.039 . . . . . . A 45 ARG CD . 30857 1 570 . 1 . 1 45 45 ARG N N 15 122.178 0.008 . . . . . . A 45 ARG N . 30857 1 571 . 1 . 1 46 46 SER H H 1 8.384 0.003 . . . . . . A 46 SER H . 30857 1 572 . 1 . 1 46 46 SER HA H 1 4.421 0.002 . . . . . . A 46 SER HA . 30857 1 573 . 1 . 1 46 46 SER HB2 H 1 3.860 0.003 . . . . . . A 46 SER HB2 . 30857 1 574 . 1 . 1 46 46 SER HB3 H 1 3.860 0.003 . . . . . . A 46 SER HB3 . 30857 1 575 . 1 . 1 46 46 SER C C 13 173.581 0.000 . . . . . . A 46 SER C . 30857 1 576 . 1 . 1 46 46 SER CA C 13 59.767 0.023 . . . . . . A 46 SER CA . 30857 1 577 . 1 . 1 46 46 SER CB C 13 65.306 0.018 . . . . . . A 46 SER CB . 30857 1 578 . 1 . 1 46 46 SER N N 15 117.871 0.004 . . . . . . A 46 SER N . 30857 1 579 . 1 . 1 47 47 LYS H H 1 7.960 0.003 . . . . . . A 47 LYS H . 30857 1 580 . 1 . 1 47 47 LYS HA H 1 4.147 0.000 . . . . . . A 47 LYS HA . 30857 1 581 . 1 . 1 47 47 LYS HB2 H 1 1.806 0.000 . . . . . . A 47 LYS HB2 . 30857 1 582 . 1 . 1 47 47 LYS HB3 H 1 1.711 0.000 . . . . . . A 47 LYS HB3 . 30857 1 583 . 1 . 1 47 47 LYS HG2 H 1 1.378 0.000 . . . . . . A 47 LYS HG2 . 30857 1 584 . 1 . 1 47 47 LYS HG3 H 1 1.378 0.000 . . . . . . A 47 LYS HG3 . 30857 1 585 . 1 . 1 47 47 LYS HD2 H 1 1.662 0.000 . . . . . . A 47 LYS HD2 . 30857 1 586 . 1 . 1 47 47 LYS HD3 H 1 1.662 0.000 . . . . . . A 47 LYS HD3 . 30857 1 587 . 1 . 1 47 47 LYS HE2 H 1 2.979 0.000 . . . . . . A 47 LYS HE2 . 30857 1 588 . 1 . 1 47 47 LYS HE3 H 1 2.979 0.000 . . . . . . A 47 LYS HE3 . 30857 1 589 . 1 . 1 47 47 LYS CA C 13 59.330 0.094 . . . . . . A 47 LYS CA . 30857 1 590 . 1 . 1 47 47 LYS CB C 13 35.008 0.003 . . . . . . A 47 LYS CB . 30857 1 591 . 1 . 1 47 47 LYS CG C 13 25.973 0.000 . . . . . . A 47 LYS CG . 30857 1 592 . 1 . 1 47 47 LYS CD C 13 30.535 0.000 . . . . . . A 47 LYS CD . 30857 1 593 . 1 . 1 47 47 LYS CE C 13 43.508 0.000 . . . . . . A 47 LYS CE . 30857 1 594 . 1 . 1 47 47 LYS N N 15 127.803 0.004 . . . . . . A 47 LYS N . 30857 1 stop_ save_