data_31083 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31083 _Entry.Title ; Solution structure of the model miniprotein EEHEE_rd4_0642 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-19 _Entry.Accession_date 2023-04-19 _Entry.Last_release_date 2023-05-17 _Entry.Original_release_date 2023-05-17 _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 'SOLID-STATE 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. Houliston S. . . . 31083 2 L. Carter L. . . . 31083 3 D. Baker D. . . . 31083 4 C. Arrowsmith C. H. . . 31083 5 G. Rocklin G. . . . 31083 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31083 EEHEE-type . 31083 miniprotein . 31083 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31083 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 31083 '15N chemical shifts' 45 31083 '1H chemical shifts' 319 31083 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 . . 2024-04-16 . original BMRB . 31083 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8SKE 'BMRB Entry Tracking System' 31083 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31083 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of the model miniprotein EEHEE_rd4_0642 ; _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 S. Houliston S. . . . 31083 1 2 L. Carter L. . . . 31083 1 3 D. Baker D. . . . 31083 1 4 C. Arrowsmith C. H. . . 31083 1 5 G. Rocklin G. . . . 31083 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31083 _Assembly.ID 1 _Assembly.Name 'Miniprotein EEHEE_rd4_0642' _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 . . . . . . 31083 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31083 _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 ; MGSSHHHHHHSSGLVPRGSH MKTVEVNGVKYDFDNPEQAR EMAERIAKSLGLQVRLEGDT FKIE ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7235.102 _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 . MET . 31083 1 2 . GLY . 31083 1 3 . SER . 31083 1 4 . SER . 31083 1 5 . HIS . 31083 1 6 . HIS . 31083 1 7 . HIS . 31083 1 8 . HIS . 31083 1 9 . HIS . 31083 1 10 . HIS . 31083 1 11 . SER . 31083 1 12 . SER . 31083 1 13 . GLY . 31083 1 14 . LEU . 31083 1 15 . VAL . 31083 1 16 . PRO . 31083 1 17 . ARG . 31083 1 18 . GLY . 31083 1 19 . SER . 31083 1 20 . HIS . 31083 1 21 . MET . 31083 1 22 . LYS . 31083 1 23 . THR . 31083 1 24 . VAL . 31083 1 25 . GLU . 31083 1 26 . VAL . 31083 1 27 . ASN . 31083 1 28 . GLY . 31083 1 29 . VAL . 31083 1 30 . LYS . 31083 1 31 . TYR . 31083 1 32 . ASP . 31083 1 33 . PHE . 31083 1 34 . ASP . 31083 1 35 . ASN . 31083 1 36 . PRO . 31083 1 37 . GLU . 31083 1 38 . GLN . 31083 1 39 . ALA . 31083 1 40 . ARG . 31083 1 41 . GLU . 31083 1 42 . MET . 31083 1 43 . ALA . 31083 1 44 . GLU . 31083 1 45 . ARG . 31083 1 46 . ILE . 31083 1 47 . ALA . 31083 1 48 . LYS . 31083 1 49 . SER . 31083 1 50 . LEU . 31083 1 51 . GLY . 31083 1 52 . LEU . 31083 1 53 . GLN . 31083 1 54 . VAL . 31083 1 55 . ARG . 31083 1 56 . LEU . 31083 1 57 . GLU . 31083 1 58 . GLY . 31083 1 59 . ASP . 31083 1 60 . THR . 31083 1 61 . PHE . 31083 1 62 . LYS . 31083 1 63 . ILE . 31083 1 64 . GLU . 31083 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 . MET 1 1 31083 1 . GLY 2 2 31083 1 . SER 3 3 31083 1 . SER 4 4 31083 1 . HIS 5 5 31083 1 . HIS 6 6 31083 1 . HIS 7 7 31083 1 . HIS 8 8 31083 1 . HIS 9 9 31083 1 . HIS 10 10 31083 1 . SER 11 11 31083 1 . SER 12 12 31083 1 . GLY 13 13 31083 1 . LEU 14 14 31083 1 . VAL 15 15 31083 1 . PRO 16 16 31083 1 . ARG 17 17 31083 1 . GLY 18 18 31083 1 . SER 19 19 31083 1 . HIS 20 20 31083 1 . MET 21 21 31083 1 . LYS 22 22 31083 1 . THR 23 23 31083 1 . VAL 24 24 31083 1 . GLU 25 25 31083 1 . VAL 26 26 31083 1 . ASN 27 27 31083 1 . GLY 28 28 31083 1 . VAL 29 29 31083 1 . LYS 30 30 31083 1 . TYR 31 31 31083 1 . ASP 32 32 31083 1 . PHE 33 33 31083 1 . ASP 34 34 31083 1 . ASN 35 35 31083 1 . PRO 36 36 31083 1 . GLU 37 37 31083 1 . GLN 38 38 31083 1 . ALA 39 39 31083 1 . ARG 40 40 31083 1 . GLU 41 41 31083 1 . MET 42 42 31083 1 . ALA 43 43 31083 1 . GLU 44 44 31083 1 . ARG 45 45 31083 1 . ILE 46 46 31083 1 . ALA 47 47 31083 1 . LYS 48 48 31083 1 . SER 49 49 31083 1 . LEU 50 50 31083 1 . GLY 51 51 31083 1 . LEU 52 52 31083 1 . GLN 53 53 31083 1 . VAL 54 54 31083 1 . ARG 55 55 31083 1 . LEU 56 56 31083 1 . GLU 57 57 31083 1 . GLY 58 58 31083 1 . ASP 59 59 31083 1 . THR 60 60 31083 1 . PHE 61 61 31083 1 . LYS 62 62 31083 1 . ILE 63 63 31083 1 . GLU 64 64 31083 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 31083 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 31083 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 31083 _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 . . . . . . . . . . 31083 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31083 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '200 uM [U-100% 13C; U-100% 15N] miniprotein, 20 mM sodium phosphate, 150 mM sodium chloride, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 miniprotein '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 31083 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31083 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 31083 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31083 _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' 150 . mM 31083 1 pH 7.5 . pH 31083 1 pressure 1 . atm 31083 1 temperature 293 . K 31083 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31083 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 31083 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31083 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31083 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31083 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31083 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31083 _Software.ID 3 _Software.Type . _Software.Name ABACUS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lemak and Arrowsmith' . . 31083 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31083 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31083 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31083 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31083 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31083 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31083 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE II' . 800 . . . 31083 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 31083 _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 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31083 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 31083 _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 TMS 'methyl protons' . . . . ppm 0 external indirect 0.251 . . . . . 31083 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 31083 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101 . . . . . 31083 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 31083 _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 '3D HNCA' . . . 31083 1 2 '3D HNCO' . . . 31083 1 3 '3D CBCA(CO)NH' . . . 31083 1 4 '3D HBHA(CO)NH' . . . 31083 1 5 '3D 1H-15N NOESY' . . . 31083 1 6 '3D HCCH-TOCSY' . . . 31083 1 7 '3D 1H-13C NOESY aromatic' . . . 31083 1 8 '3D 1H-13C NOESY aliphatic' . . . 31083 1 9 '2D 1H-15N HSQC' . . . 31083 1 10 '2D 1H-13C HSQC aliphatic' . . . 31083 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 12 12 SER HA H 1 4.328 0.04 . 1 . . . . A 12 SER HA . 31083 1 2 . 1 . 1 12 12 SER HB2 H 1 3.762 0.04 . 2 . . . . A 12 SER HB2 . 31083 1 3 . 1 . 1 12 12 SER HB3 H 1 3.762 0.04 . 2 . . . . A 12 SER HB3 . 31083 1 4 . 1 . 1 12 12 SER C C 13 174.786 0.40 . 1 . . . . A 12 SER C . 31083 1 5 . 1 . 1 12 12 SER CA C 13 58.215 0.40 . 1 . . . . A 12 SER CA . 31083 1 6 . 1 . 1 12 12 SER CB C 13 63.704 0.40 . 1 . . . . A 12 SER CB . 31083 1 7 . 1 . 1 13 13 GLY H H 1 8.296 0.04 . 1 . . . . A 13 GLY H . 31083 1 8 . 1 . 1 13 13 GLY HA2 H 1 3.818 0.04 . 2 . . . . A 13 GLY HA2 . 31083 1 9 . 1 . 1 13 13 GLY HA3 H 1 3.818 0.04 . 2 . . . . A 13 GLY HA3 . 31083 1 10 . 1 . 1 13 13 GLY C C 13 173.641 0.40 . 1 . . . . A 13 GLY C . 31083 1 11 . 1 . 1 13 13 GLY CA C 13 45.064 0.40 . 1 . . . . A 13 GLY CA . 31083 1 12 . 1 . 1 13 13 GLY N N 15 110.630 0.40 . 1 . . . . A 13 GLY N . 31083 1 13 . 1 . 1 14 14 LEU H H 1 7.975 0.04 . 1 . . . . A 14 LEU H . 31083 1 14 . 1 . 1 14 14 LEU N N 15 121.701 0.40 . 1 . . . . A 14 LEU N . 31083 1 15 . 1 . 1 16 16 PRO HA H 1 4.241 0.04 . 1 . . . . A 16 PRO HA . 31083 1 16 . 1 . 1 16 16 PRO HB2 H 1 2.140 0.04 . 2 . . . . A 16 PRO HB2 . 31083 1 17 . 1 . 1 16 16 PRO HB3 H 1 1.731 0.04 . 2 . . . . A 16 PRO HB3 . 31083 1 18 . 1 . 1 16 16 PRO HG2 H 1 1.893 0.04 . 2 . . . . A 16 PRO HG2 . 31083 1 19 . 1 . 1 16 16 PRO HG3 H 1 1.812 0.04 . 2 . . . . A 16 PRO HG3 . 31083 1 20 . 1 . 1 16 16 PRO HD2 H 1 3.741 0.04 . 2 . . . . A 16 PRO HD2 . 31083 1 21 . 1 . 1 16 16 PRO HD3 H 1 3.516 0.04 . 2 . . . . A 16 PRO HD3 . 31083 1 22 . 1 . 1 16 16 PRO C C 13 176.725 0.40 . 1 . . . . A 16 PRO C . 31083 1 23 . 1 . 1 16 16 PRO CA C 13 62.819 0.40 . 1 . . . . A 16 PRO CA . 31083 1 24 . 1 . 1 16 16 PRO CB C 13 31.968 0.40 . 1 . . . . A 16 PRO CB . 31083 1 25 . 1 . 1 16 16 PRO CG C 13 27.230 0.40 . 1 . . . . A 16 PRO CG . 31083 1 26 . 1 . 1 16 16 PRO CD C 13 50.903 0.40 . 1 . . . . A 16 PRO CD . 31083 1 27 . 1 . 1 17 17 ARG H H 1 8.392 0.04 . 1 . . . . A 17 ARG H . 31083 1 28 . 1 . 1 17 17 ARG HA H 1 4.145 0.04 . 1 . . . . A 17 ARG HA . 31083 1 29 . 1 . 1 17 17 ARG HB2 H 1 1.698 0.04 . 2 . . . . A 17 ARG HB2 . 31083 1 30 . 1 . 1 17 17 ARG HB3 H 1 1.676 0.04 . 2 . . . . A 17 ARG HB3 . 31083 1 31 . 1 . 1 17 17 ARG HD2 H 1 3.061 0.04 . 2 . . . . A 17 ARG HD2 . 31083 1 32 . 1 . 1 17 17 ARG HD3 H 1 3.061 0.04 . 2 . . . . A 17 ARG HD3 . 31083 1 33 . 1 . 1 17 17 ARG C C 13 176.986 0.40 . 1 . . . . A 17 ARG C . 31083 1 34 . 1 . 1 17 17 ARG CA C 13 56.340 0.40 . 1 . . . . A 17 ARG CA . 31083 1 35 . 1 . 1 17 17 ARG CB C 13 30.583 0.40 . 1 . . . . A 17 ARG CB . 31083 1 36 . 1 . 1 17 17 ARG CD C 13 43.185 0.40 . 1 . . . . A 17 ARG CD . 31083 1 37 . 1 . 1 17 17 ARG N N 15 122.135 0.40 . 1 . . . . A 17 ARG N . 31083 1 38 . 1 . 1 18 18 GLY H H 1 8.411 0.04 . 1 . . . . A 18 GLY H . 31083 1 39 . 1 . 1 18 18 GLY HA2 H 1 3.843 0.04 . 2 . . . . A 18 GLY HA2 . 31083 1 40 . 1 . 1 18 18 GLY HA3 H 1 3.843 0.04 . 2 . . . . A 18 GLY HA3 . 31083 1 41 . 1 . 1 18 18 GLY C C 13 174.070 0.40 . 1 . . . . A 18 GLY C . 31083 1 42 . 1 . 1 18 18 GLY CA C 13 45.067 0.40 . 1 . . . . A 18 GLY CA . 31083 1 43 . 1 . 1 18 18 GLY N N 15 110.768 0.40 . 1 . . . . A 18 GLY N . 31083 1 44 . 1 . 1 19 19 SER H H 1 8.074 0.04 . 1 . . . . A 19 SER H . 31083 1 45 . 1 . 1 19 19 SER HA H 1 4.248 0.04 . 1 . . . . A 19 SER HA . 31083 1 46 . 1 . 1 19 19 SER HB2 H 1 3.670 0.04 . 2 . . . . A 19 SER HB2 . 31083 1 47 . 1 . 1 19 19 SER HB3 H 1 3.670 0.04 . 2 . . . . A 19 SER HB3 . 31083 1 48 . 1 . 1 19 19 SER C C 13 174.129 0.40 . 1 . . . . A 19 SER C . 31083 1 49 . 1 . 1 19 19 SER CA C 13 58.443 0.40 . 1 . . . . A 19 SER CA . 31083 1 50 . 1 . 1 19 19 SER CB C 13 63.682 0.40 . 1 . . . . A 19 SER CB . 31083 1 51 . 1 . 1 19 19 SER N N 15 115.372 0.40 . 1 . . . . A 19 SER N . 31083 1 52 . 1 . 1 20 20 HIS H H 1 8.505 0.04 . 1 . . . . A 20 HIS H . 31083 1 53 . 1 . 1 20 20 HIS HA H 1 4.571 0.04 . 1 . . . . A 20 HIS HA . 31083 1 54 . 1 . 1 20 20 HIS HB2 H 1 3.105 0.04 . 2 . . . . A 20 HIS HB2 . 31083 1 55 . 1 . 1 20 20 HIS HB3 H 1 2.993 0.04 . 2 . . . . A 20 HIS HB3 . 31083 1 56 . 1 . 1 20 20 HIS C C 13 174.077 0.40 . 1 . . . . A 20 HIS C . 31083 1 57 . 1 . 1 20 20 HIS CA C 13 55.161 0.40 . 1 . . . . A 20 HIS CA . 31083 1 58 . 1 . 1 20 20 HIS CB C 13 29.169 0.40 . 1 . . . . A 20 HIS CB . 31083 1 59 . 1 . 1 20 20 HIS N N 15 120.622 0.40 . 1 . . . . A 20 HIS N . 31083 1 60 . 1 . 1 21 21 MET H H 1 7.941 0.04 . 1 . . . . A 21 MET H . 31083 1 61 . 1 . 1 21 21 MET N N 15 120.236 0.40 . 1 . . . . A 21 MET N . 31083 1 62 . 1 . 1 23 23 THR HA H 1 5.568 0.04 . 1 . . . . A 23 THR HA . 31083 1 63 . 1 . 1 23 23 THR HB H 1 3.808 0.04 . 1 . . . . A 23 THR HB . 31083 1 64 . 1 . 1 23 23 THR HG21 H 1 1.121 0.04 . 1 . . . . A 23 THR HG21 . 31083 1 65 . 1 . 1 23 23 THR HG22 H 1 1.121 0.04 . 1 . . . . A 23 THR HG22 . 31083 1 66 . 1 . 1 23 23 THR HG23 H 1 1.121 0.04 . 1 . . . . A 23 THR HG23 . 31083 1 67 . 1 . 1 23 23 THR C C 13 173.348 0.40 . 1 . . . . A 23 THR C . 31083 1 68 . 1 . 1 23 23 THR CA C 13 61.276 0.40 . 1 . . . . A 23 THR CA . 31083 1 69 . 1 . 1 23 23 THR CB C 13 72.216 0.40 . 1 . . . . A 23 THR CB . 31083 1 70 . 1 . 1 23 23 THR CG2 C 13 22.339 0.40 . 1 . . . . A 23 THR CG2 . 31083 1 71 . 1 . 1 24 24 VAL H H 1 9.587 0.04 . 1 . . . . A 24 VAL H . 31083 1 72 . 1 . 1 24 24 VAL HA H 1 4.938 0.04 . 1 . . . . A 24 VAL HA . 31083 1 73 . 1 . 1 24 24 VAL HB H 1 2.158 0.04 . 1 . . . . A 24 VAL HB . 31083 1 74 . 1 . 1 24 24 VAL HG11 H 1 0.802 0.04 . 2 . . . . A 24 VAL HG11 . 31083 1 75 . 1 . 1 24 24 VAL HG12 H 1 0.802 0.04 . 2 . . . . A 24 VAL HG12 . 31083 1 76 . 1 . 1 24 24 VAL HG13 H 1 0.802 0.04 . 2 . . . . A 24 VAL HG13 . 31083 1 77 . 1 . 1 24 24 VAL HG21 H 1 0.957 0.04 . 2 . . . . A 24 VAL HG21 . 31083 1 78 . 1 . 1 24 24 VAL HG22 H 1 0.957 0.04 . 2 . . . . A 24 VAL HG22 . 31083 1 79 . 1 . 1 24 24 VAL HG23 H 1 0.957 0.04 . 2 . . . . A 24 VAL HG23 . 31083 1 80 . 1 . 1 24 24 VAL C C 13 173.906 0.40 . 1 . . . . A 24 VAL C . 31083 1 81 . 1 . 1 24 24 VAL CA C 13 61.188 0.40 . 1 . . . . A 24 VAL CA . 31083 1 82 . 1 . 1 24 24 VAL CB C 13 34.445 0.40 . 1 . . . . A 24 VAL CB . 31083 1 83 . 1 . 1 24 24 VAL CG1 C 13 21.080 0.40 . 2 . . . . A 24 VAL CG1 . 31083 1 84 . 1 . 1 24 24 VAL CG2 C 13 23.557 0.40 . 2 . . . . A 24 VAL CG2 . 31083 1 85 . 1 . 1 24 24 VAL N N 15 126.523 0.40 . 1 . . . . A 24 VAL N . 31083 1 86 . 1 . 1 25 25 GLU H H 1 8.958 0.04 . 1 . . . . A 25 GLU H . 31083 1 87 . 1 . 1 25 25 GLU HA H 1 5.421 0.04 . 1 . . . . A 25 GLU HA . 31083 1 88 . 1 . 1 25 25 GLU HB2 H 1 1.806 0.04 . 2 . . . . A 25 GLU HB2 . 31083 1 89 . 1 . 1 25 25 GLU HB3 H 1 1.554 0.04 . 2 . . . . A 25 GLU HB3 . 31083 1 90 . 1 . 1 25 25 GLU HG2 H 1 1.892 0.04 . 2 . . . . A 25 GLU HG2 . 31083 1 91 . 1 . 1 25 25 GLU HG3 H 1 1.790 0.04 . 2 . . . . A 25 GLU HG3 . 31083 1 92 . 1 . 1 25 25 GLU C C 13 174.257 0.40 . 1 . . . . A 25 GLU C . 31083 1 93 . 1 . 1 25 25 GLU CA C 13 54.217 0.40 . 1 . . . . A 25 GLU CA . 31083 1 94 . 1 . 1 25 25 GLU CB C 13 33.120 0.40 . 1 . . . . A 25 GLU CB . 31083 1 95 . 1 . 1 25 25 GLU CG C 13 35.971 0.40 . 1 . . . . A 25 GLU CG . 31083 1 96 . 1 . 1 25 25 GLU N N 15 129.294 0.40 . 1 . . . . A 25 GLU N . 31083 1 97 . 1 . 1 26 26 VAL H H 1 8.824 0.04 . 1 . . . . A 26 VAL H . 31083 1 98 . 1 . 1 26 26 VAL HA H 1 4.435 0.04 . 1 . . . . A 26 VAL HA . 31083 1 99 . 1 . 1 26 26 VAL HB H 1 2.048 0.04 . 1 . . . . A 26 VAL HB . 31083 1 100 . 1 . 1 26 26 VAL HG11 H 1 0.763 0.04 . 2 . . . . A 26 VAL HG11 . 31083 1 101 . 1 . 1 26 26 VAL HG12 H 1 0.763 0.04 . 2 . . . . A 26 VAL HG12 . 31083 1 102 . 1 . 1 26 26 VAL HG13 H 1 0.763 0.04 . 2 . . . . A 26 VAL HG13 . 31083 1 103 . 1 . 1 26 26 VAL HG21 H 1 0.872 0.04 . 2 . . . . A 26 VAL HG21 . 31083 1 104 . 1 . 1 26 26 VAL HG22 H 1 0.872 0.04 . 2 . . . . A 26 VAL HG22 . 31083 1 105 . 1 . 1 26 26 VAL HG23 H 1 0.872 0.04 . 2 . . . . A 26 VAL HG23 . 31083 1 106 . 1 . 1 26 26 VAL C C 13 175.020 0.40 . 1 . . . . A 26 VAL C . 31083 1 107 . 1 . 1 26 26 VAL CA C 13 59.955 0.40 . 1 . . . . A 26 VAL CA . 31083 1 108 . 1 . 1 26 26 VAL CB C 13 33.486 0.40 . 1 . . . . A 26 VAL CB . 31083 1 109 . 1 . 1 26 26 VAL CG1 C 13 20.791 0.40 . 2 . . . . A 26 VAL CG1 . 31083 1 110 . 1 . 1 26 26 VAL CG2 C 13 18.974 0.40 . 2 . . . . A 26 VAL CG2 . 31083 1 111 . 1 . 1 26 26 VAL N N 15 123.578 0.40 . 1 . . . . A 26 VAL N . 31083 1 112 . 1 . 1 27 27 ASN H H 1 9.678 0.04 . 1 . . . . A 27 ASN H . 31083 1 113 . 1 . 1 27 27 ASN HA H 1 4.285 0.04 . 1 . . . . A 27 ASN HA . 31083 1 114 . 1 . 1 27 27 ASN HB2 H 1 3.006 0.04 . 2 . . . . A 27 ASN HB2 . 31083 1 115 . 1 . 1 27 27 ASN HB3 H 1 2.579 0.04 . 2 . . . . A 27 ASN HB3 . 31083 1 116 . 1 . 1 27 27 ASN C C 13 174.855 0.40 . 1 . . . . A 27 ASN C . 31083 1 117 . 1 . 1 27 27 ASN CA C 13 54.125 0.40 . 1 . . . . A 27 ASN CA . 31083 1 118 . 1 . 1 27 27 ASN CB C 13 37.832 0.40 . 1 . . . . A 27 ASN CB . 31083 1 119 . 1 . 1 27 27 ASN N N 15 128.303 0.40 . 1 . . . . A 27 ASN N . 31083 1 120 . 1 . 1 28 28 GLY H H 1 8.710 0.04 . 1 . . . . A 28 GLY H . 31083 1 121 . 1 . 1 28 28 GLY HA2 H 1 3.988 0.04 . 2 . . . . A 28 GLY HA2 . 31083 1 122 . 1 . 1 28 28 GLY HA3 H 1 3.512 0.04 . 2 . . . . A 28 GLY HA3 . 31083 1 123 . 1 . 1 28 28 GLY C C 13 173.618 0.40 . 1 . . . . A 28 GLY C . 31083 1 124 . 1 . 1 28 28 GLY CA C 13 45.251 0.40 . 1 . . . . A 28 GLY CA . 31083 1 125 . 1 . 1 28 28 GLY N N 15 103.325 0.40 . 1 . . . . A 28 GLY N . 31083 1 126 . 1 . 1 29 29 VAL H H 1 7.816 0.04 . 1 . . . . A 29 VAL H . 31083 1 127 . 1 . 1 29 29 VAL HA H 1 3.889 0.04 . 1 . . . . A 29 VAL HA . 31083 1 128 . 1 . 1 29 29 VAL HB H 1 1.899 0.04 . 1 . . . . A 29 VAL HB . 31083 1 129 . 1 . 1 29 29 VAL HG11 H 1 0.754 0.04 . 2 . . . . A 29 VAL HG11 . 31083 1 130 . 1 . 1 29 29 VAL HG12 H 1 0.754 0.04 . 2 . . . . A 29 VAL HG12 . 31083 1 131 . 1 . 1 29 29 VAL HG13 H 1 0.754 0.04 . 2 . . . . A 29 VAL HG13 . 31083 1 132 . 1 . 1 29 29 VAL HG21 H 1 0.393 0.04 . 2 . . . . A 29 VAL HG21 . 31083 1 133 . 1 . 1 29 29 VAL HG22 H 1 0.393 0.04 . 2 . . . . A 29 VAL HG22 . 31083 1 134 . 1 . 1 29 29 VAL HG23 H 1 0.393 0.04 . 2 . . . . A 29 VAL HG23 . 31083 1 135 . 1 . 1 29 29 VAL C C 13 173.854 0.40 . 1 . . . . A 29 VAL C . 31083 1 136 . 1 . 1 29 29 VAL CA C 13 61.719 0.40 . 1 . . . . A 29 VAL CA . 31083 1 137 . 1 . 1 29 29 VAL CB C 13 32.914 0.40 . 1 . . . . A 29 VAL CB . 31083 1 138 . 1 . 1 29 29 VAL CG1 C 13 20.991 0.40 . 2 . . . . A 29 VAL CG1 . 31083 1 139 . 1 . 1 29 29 VAL CG2 C 13 20.824 0.40 . 2 . . . . A 29 VAL CG2 . 31083 1 140 . 1 . 1 29 29 VAL N N 15 123.525 0.40 . 1 . . . . A 29 VAL N . 31083 1 141 . 1 . 1 30 30 LYS H H 1 7.932 0.04 . 1 . . . . A 30 LYS H . 31083 1 142 . 1 . 1 30 30 LYS HA H 1 4.821 0.04 . 1 . . . . A 30 LYS HA . 31083 1 143 . 1 . 1 30 30 LYS HB2 H 1 1.415 0.04 . 2 . . . . A 30 LYS HB2 . 31083 1 144 . 1 . 1 30 30 LYS HB3 H 1 1.379 0.04 . 2 . . . . A 30 LYS HB3 . 31083 1 145 . 1 . 1 30 30 LYS HG2 H 1 0.965 0.04 . 2 . . . . A 30 LYS HG2 . 31083 1 146 . 1 . 1 30 30 LYS HG3 H 1 0.965 0.04 . 2 . . . . A 30 LYS HG3 . 31083 1 147 . 1 . 1 30 30 LYS HD2 H 1 1.437 0.04 . 2 . . . . A 30 LYS HD2 . 31083 1 148 . 1 . 1 30 30 LYS HD3 H 1 1.437 0.04 . 2 . . . . A 30 LYS HD3 . 31083 1 149 . 1 . 1 30 30 LYS HE2 H 1 2.741 0.04 . 2 . . . . A 30 LYS HE2 . 31083 1 150 . 1 . 1 30 30 LYS HE3 H 1 2.741 0.04 . 2 . . . . A 30 LYS HE3 . 31083 1 151 . 1 . 1 30 30 LYS C C 13 175.435 0.40 . 1 . . . . A 30 LYS C . 31083 1 152 . 1 . 1 30 30 LYS CA C 13 55.236 0.40 . 1 . . . . A 30 LYS CA . 31083 1 153 . 1 . 1 30 30 LYS CB C 13 34.570 0.40 . 1 . . . . A 30 LYS CB . 31083 1 154 . 1 . 1 30 30 LYS CG C 13 25.607 0.40 . 1 . . . . A 30 LYS CG . 31083 1 155 . 1 . 1 30 30 LYS CD C 13 29.117 0.40 . 1 . . . . A 30 LYS CD . 31083 1 156 . 1 . 1 30 30 LYS CE C 13 41.925 0.40 . 1 . . . . A 30 LYS CE . 31083 1 157 . 1 . 1 30 30 LYS N N 15 124.182 0.40 . 1 . . . . A 30 LYS N . 31083 1 158 . 1 . 1 31 31 TYR H H 1 9.178 0.04 . 1 . . . . A 31 TYR H . 31083 1 159 . 1 . 1 31 31 TYR HA H 1 4.445 0.04 . 1 . . . . A 31 TYR HA . 31083 1 160 . 1 . 1 31 31 TYR HB2 H 1 2.829 0.04 . 2 . . . . A 31 TYR HB2 . 31083 1 161 . 1 . 1 31 31 TYR HB3 H 1 2.713 0.04 . 2 . . . . A 31 TYR HB3 . 31083 1 162 . 1 . 1 31 31 TYR HD1 H 1 6.925 0.04 . 3 . . . . A 31 TYR HD1 . 31083 1 163 . 1 . 1 31 31 TYR HD2 H 1 6.925 0.04 . 3 . . . . A 31 TYR HD2 . 31083 1 164 . 1 . 1 31 31 TYR HE1 H 1 6.503 0.04 . 3 . . . . A 31 TYR HE1 . 31083 1 165 . 1 . 1 31 31 TYR HE2 H 1 6.503 0.04 . 3 . . . . A 31 TYR HE2 . 31083 1 166 . 1 . 1 31 31 TYR C C 13 174.008 0.40 . 1 . . . . A 31 TYR C . 31083 1 167 . 1 . 1 31 31 TYR CA C 13 56.601 0.40 . 1 . . . . A 31 TYR CA . 31083 1 168 . 1 . 1 31 31 TYR CB C 13 40.653 0.40 . 1 . . . . A 31 TYR CB . 31083 1 169 . 1 . 1 31 31 TYR CD1 C 13 133.418 0.40 . 3 . . . . A 31 TYR CD1 . 31083 1 170 . 1 . 1 31 31 TYR CD2 C 13 133.418 0.40 . 3 . . . . A 31 TYR CD2 . 31083 1 171 . 1 . 1 31 31 TYR CE1 C 13 117.815 0.40 . 3 . . . . A 31 TYR CE1 . 31083 1 172 . 1 . 1 31 31 TYR CE2 C 13 117.815 0.40 . 3 . . . . A 31 TYR CE2 . 31083 1 173 . 1 . 1 31 31 TYR N N 15 122.953 0.40 . 1 . . . . A 31 TYR N . 31083 1 174 . 1 . 1 32 32 ASP H H 1 8.300 0.04 . 1 . . . . A 32 ASP H . 31083 1 175 . 1 . 1 32 32 ASP HA H 1 5.211 0.04 . 1 . . . . A 32 ASP HA . 31083 1 176 . 1 . 1 32 32 ASP HB2 H 1 2.431 0.04 . 2 . . . . A 32 ASP HB2 . 31083 1 177 . 1 . 1 32 32 ASP HB3 H 1 2.267 0.04 . 2 . . . . A 32 ASP HB3 . 31083 1 178 . 1 . 1 32 32 ASP C C 13 175.585 0.40 . 1 . . . . A 32 ASP C . 31083 1 179 . 1 . 1 32 32 ASP CA C 13 53.767 0.40 . 1 . . . . A 32 ASP CA . 31083 1 180 . 1 . 1 32 32 ASP CB C 13 42.932 0.40 . 1 . . . . A 32 ASP CB . 31083 1 181 . 1 . 1 32 32 ASP N N 15 122.974 0.40 . 1 . . . . A 32 ASP N . 31083 1 182 . 1 . 1 33 33 PHE H H 1 8.889 0.04 . 1 . . . . A 33 PHE H . 31083 1 183 . 1 . 1 33 33 PHE HA H 1 4.594 0.04 . 1 . . . . A 33 PHE HA . 31083 1 184 . 1 . 1 33 33 PHE HB2 H 1 3.161 0.04 . 2 . . . . A 33 PHE HB2 . 31083 1 185 . 1 . 1 33 33 PHE HB3 H 1 2.599 0.04 . 2 . . . . A 33 PHE HB3 . 31083 1 186 . 1 . 1 33 33 PHE HD1 H 1 7.147 0.04 . 3 . . . . A 33 PHE HD1 . 31083 1 187 . 1 . 1 33 33 PHE HD2 H 1 7.147 0.04 . 3 . . . . A 33 PHE HD2 . 31083 1 188 . 1 . 1 33 33 PHE HZ H 1 7.124 0.04 . 3 . . . . A 33 PHE HZ . 31083 1 189 . 1 . 1 33 33 PHE C C 13 175.073 0.40 . 1 . . . . A 33 PHE C . 31083 1 190 . 1 . 1 33 33 PHE CA C 13 57.356 0.40 . 1 . . . . A 33 PHE CA . 31083 1 191 . 1 . 1 33 33 PHE CB C 13 43.245 0.40 . 1 . . . . A 33 PHE CB . 31083 1 192 . 1 . 1 33 33 PHE CD1 C 13 132.030 0.40 . 3 . . . . A 33 PHE CD1 . 31083 1 193 . 1 . 1 33 33 PHE CD2 C 13 132.030 0.40 . 3 . . . . A 33 PHE CD2 . 31083 1 194 . 1 . 1 33 33 PHE CZ C 13 129.552 0.40 . 1 . . . . A 33 PHE CZ . 31083 1 195 . 1 . 1 33 33 PHE N N 15 118.945 0.40 . 1 . . . . A 33 PHE N . 31083 1 196 . 1 . 1 34 34 ASP H H 1 8.619 0.04 . 1 . . . . A 34 ASP H . 31083 1 197 . 1 . 1 34 34 ASP HA H 1 4.569 0.04 . 1 . . . . A 34 ASP HA . 31083 1 198 . 1 . 1 34 34 ASP HB2 H 1 2.676 0.04 . 2 . . . . A 34 ASP HB2 . 31083 1 199 . 1 . 1 34 34 ASP HB3 H 1 2.575 0.04 . 2 . . . . A 34 ASP HB3 . 31083 1 200 . 1 . 1 34 34 ASP CA C 13 55.001 0.40 . 1 . . . . A 34 ASP CA . 31083 1 201 . 1 . 1 34 34 ASP CB C 13 41.295 0.40 . 1 . . . . A 34 ASP CB . 31083 1 202 . 1 . 1 34 34 ASP N N 15 119.844 0.40 . 1 . . . . A 34 ASP N . 31083 1 203 . 1 . 1 35 35 ASN HA H 1 5.106 0.04 . 1 . . . . A 35 ASN HA . 31083 1 204 . 1 . 1 35 35 ASN HB2 H 1 2.932 0.04 . 2 . . . . A 35 ASN HB2 . 31083 1 205 . 1 . 1 35 35 ASN HB3 H 1 2.766 0.04 . 2 . . . . A 35 ASN HB3 . 31083 1 206 . 1 . 1 35 35 ASN CA C 13 50.215 0.40 . 1 . . . . A 35 ASN CA . 31083 1 207 . 1 . 1 35 35 ASN CB C 13 39.733 0.40 . 1 . . . . A 35 ASN CB . 31083 1 208 . 1 . 1 36 36 PRO HA H 1 4.183 0.04 . 1 . . . . A 36 PRO HA . 31083 1 209 . 1 . 1 36 36 PRO HB2 H 1 2.323 0.04 . 2 . . . . A 36 PRO HB2 . 31083 1 210 . 1 . 1 36 36 PRO HB3 H 1 2.006 0.04 . 2 . . . . A 36 PRO HB3 . 31083 1 211 . 1 . 1 36 36 PRO HG2 H 1 2.095 0.04 . 2 . . . . A 36 PRO HG2 . 31083 1 212 . 1 . 1 36 36 PRO HG3 H 1 1.945 0.04 . 2 . . . . A 36 PRO HG3 . 31083 1 213 . 1 . 1 36 36 PRO HD2 H 1 3.890 0.04 . 2 . . . . A 36 PRO HD2 . 31083 1 214 . 1 . 1 36 36 PRO HD3 H 1 3.890 0.04 . 2 . . . . A 36 PRO HD3 . 31083 1 215 . 1 . 1 36 36 PRO C C 13 178.503 0.40 . 1 . . . . A 36 PRO C . 31083 1 216 . 1 . 1 36 36 PRO CA C 13 64.785 0.40 . 1 . . . . A 36 PRO CA . 31083 1 217 . 1 . 1 36 36 PRO CB C 13 32.550 0.40 . 1 . . . . A 36 PRO CB . 31083 1 218 . 1 . 1 36 36 PRO CG C 13 27.294 0.40 . 1 . . . . A 36 PRO CG . 31083 1 219 . 1 . 1 36 36 PRO CD C 13 51.085 0.40 . 1 . . . . A 36 PRO CD . 31083 1 220 . 1 . 1 37 37 GLU H H 1 8.104 0.04 . 1 . . . . A 37 GLU H . 31083 1 221 . 1 . 1 37 37 GLU HA H 1 3.950 0.04 . 1 . . . . A 37 GLU HA . 31083 1 222 . 1 . 1 37 37 GLU HB2 H 1 1.986 0.04 . 2 . . . . A 37 GLU HB2 . 31083 1 223 . 1 . 1 37 37 GLU HB3 H 1 1.849 0.04 . 2 . . . . A 37 GLU HB3 . 31083 1 224 . 1 . 1 37 37 GLU HG2 H 1 2.207 0.04 . 2 . . . . A 37 GLU HG2 . 31083 1 225 . 1 . 1 37 37 GLU HG3 H 1 2.147 0.04 . 2 . . . . A 37 GLU HG3 . 31083 1 226 . 1 . 1 37 37 GLU C C 13 178.817 0.40 . 1 . . . . A 37 GLU C . 31083 1 227 . 1 . 1 37 37 GLU CA C 13 59.350 0.40 . 1 . . . . A 37 GLU CA . 31083 1 228 . 1 . 1 37 37 GLU CB C 13 28.534 0.40 . 1 . . . . A 37 GLU CB . 31083 1 229 . 1 . 1 37 37 GLU CG C 13 36.489 0.40 . 1 . . . . A 37 GLU CG . 31083 1 230 . 1 . 1 37 37 GLU N N 15 119.598 0.40 . 1 . . . . A 37 GLU N . 31083 1 231 . 1 . 1 38 38 GLN H H 1 7.734 0.04 . 1 . . . . A 38 GLN H . 31083 1 232 . 1 . 1 38 38 GLN HA H 1 3.788 0.04 . 1 . . . . A 38 GLN HA . 31083 1 233 . 1 . 1 38 38 GLN HB2 H 1 1.961 0.04 . 2 . . . . A 38 GLN HB2 . 31083 1 234 . 1 . 1 38 38 GLN HB3 H 1 1.916 0.04 . 2 . . . . A 38 GLN HB3 . 31083 1 235 . 1 . 1 38 38 GLN HG2 H 1 2.343 0.04 . 2 . . . . A 38 GLN HG2 . 31083 1 236 . 1 . 1 38 38 GLN HG3 H 1 2.131 0.04 . 2 . . . . A 38 GLN HG3 . 31083 1 237 . 1 . 1 38 38 GLN C C 13 178.098 0.40 . 1 . . . . A 38 GLN C . 31083 1 238 . 1 . 1 38 38 GLN CA C 13 58.057 0.40 . 1 . . . . A 38 GLN CA . 31083 1 239 . 1 . 1 38 38 GLN CB C 13 28.827 0.40 . 1 . . . . A 38 GLN CB . 31083 1 240 . 1 . 1 38 38 GLN CG C 13 34.260 0.40 . 1 . . . . A 38 GLN CG . 31083 1 241 . 1 . 1 38 38 GLN N N 15 119.789 0.40 . 1 . . . . A 38 GLN N . 31083 1 242 . 1 . 1 39 39 ALA H H 1 6.951 0.04 . 1 . . . . A 39 ALA H . 31083 1 243 . 1 . 1 39 39 ALA HA H 1 2.507 0.04 . 1 . . . . A 39 ALA HA . 31083 1 244 . 1 . 1 39 39 ALA HB1 H 1 1.077 0.04 . 1 . . . . A 39 ALA HB1 . 31083 1 245 . 1 . 1 39 39 ALA HB2 H 1 1.077 0.04 . 1 . . . . A 39 ALA HB2 . 31083 1 246 . 1 . 1 39 39 ALA HB3 H 1 1.077 0.04 . 1 . . . . A 39 ALA HB3 . 31083 1 247 . 1 . 1 39 39 ALA C C 13 176.795 0.40 . 1 . . . . A 39 ALA C . 31083 1 248 . 1 . 1 39 39 ALA CA C 13 54.149 0.40 . 1 . . . . A 39 ALA CA . 31083 1 249 . 1 . 1 39 39 ALA CB C 13 18.583 0.40 . 1 . . . . A 39 ALA CB . 31083 1 250 . 1 . 1 39 39 ALA N N 15 120.861 0.40 . 1 . . . . A 39 ALA N . 31083 1 251 . 1 . 1 40 40 ARG H H 1 7.412 0.04 . 1 . . . . A 40 ARG H . 31083 1 252 . 1 . 1 40 40 ARG HA H 1 2.485 0.04 . 1 . . . . A 40 ARG HA . 31083 1 253 . 1 . 1 40 40 ARG HB2 H 1 1.545 0.04 . 2 . . . . A 40 ARG HB2 . 31083 1 254 . 1 . 1 40 40 ARG HB3 H 1 1.545 0.04 . 2 . . . . A 40 ARG HB3 . 31083 1 255 . 1 . 1 40 40 ARG HG2 H 1 1.250 0.04 . 2 . . . . A 40 ARG HG2 . 31083 1 256 . 1 . 1 40 40 ARG HG3 H 1 1.220 0.04 . 2 . . . . A 40 ARG HG3 . 31083 1 257 . 1 . 1 40 40 ARG HD2 H 1 3.006 0.04 . 2 . . . . A 40 ARG HD2 . 31083 1 258 . 1 . 1 40 40 ARG HD3 H 1 3.006 0.04 . 2 . . . . A 40 ARG HD3 . 31083 1 259 . 1 . 1 40 40 ARG C C 13 177.477 0.40 . 1 . . . . A 40 ARG C . 31083 1 260 . 1 . 1 40 40 ARG CA C 13 58.902 0.40 . 1 . . . . A 40 ARG CA . 31083 1 261 . 1 . 1 40 40 ARG CB C 13 29.271 0.40 . 1 . . . . A 40 ARG CB . 31083 1 262 . 1 . 1 40 40 ARG CG C 13 26.401 0.40 . 1 . . . . A 40 ARG CG . 31083 1 263 . 1 . 1 40 40 ARG CD C 13 42.742 0.40 . 1 . . . . A 40 ARG CD . 31083 1 264 . 1 . 1 40 40 ARG N N 15 117.153 0.40 . 1 . . . . A 40 ARG N . 31083 1 265 . 1 . 1 41 41 GLU H H 1 7.534 0.04 . 1 . . . . A 41 GLU H . 31083 1 266 . 1 . 1 41 41 GLU HA H 1 3.652 0.04 . 1 . . . . A 41 GLU HA . 31083 1 267 . 1 . 1 41 41 GLU HB2 H 1 1.815 0.04 . 2 . . . . A 41 GLU HB2 . 31083 1 268 . 1 . 1 41 41 GLU HB3 H 1 1.749 0.04 . 2 . . . . A 41 GLU HB3 . 31083 1 269 . 1 . 1 41 41 GLU HG2 H 1 2.182 0.04 . 2 . . . . A 41 GLU HG2 . 31083 1 270 . 1 . 1 41 41 GLU HG3 H 1 1.969 0.04 . 2 . . . . A 41 GLU HG3 . 31083 1 271 . 1 . 1 41 41 GLU C C 13 179.161 0.40 . 1 . . . . A 41 GLU C . 31083 1 272 . 1 . 1 41 41 GLU CA C 13 59.134 0.40 . 1 . . . . A 41 GLU CA . 31083 1 273 . 1 . 1 41 41 GLU CB C 13 29.114 0.40 . 1 . . . . A 41 GLU CB . 31083 1 274 . 1 . 1 41 41 GLU CG C 13 35.899 0.40 . 1 . . . . A 41 GLU CG . 31083 1 275 . 1 . 1 41 41 GLU N N 15 117.386 0.40 . 1 . . . . A 41 GLU N . 31083 1 276 . 1 . 1 42 42 MET H H 1 7.502 0.04 . 1 . . . . A 42 MET H . 31083 1 277 . 1 . 1 42 42 MET HA H 1 3.889 0.04 . 1 . . . . A 42 MET HA . 31083 1 278 . 1 . 1 42 42 MET HB2 H 1 1.662 0.04 . 2 . . . . A 42 MET HB2 . 31083 1 279 . 1 . 1 42 42 MET HB3 H 1 1.477 0.04 . 2 . . . . A 42 MET HB3 . 31083 1 280 . 1 . 1 42 42 MET HG2 H 1 2.245 0.04 . 2 . . . . A 42 MET HG2 . 31083 1 281 . 1 . 1 42 42 MET HG3 H 1 2.245 0.04 . 2 . . . . A 42 MET HG3 . 31083 1 282 . 1 . 1 42 42 MET HE1 H 1 1.554 0.04 . 1 . . . . A 42 MET HE1 . 31083 1 283 . 1 . 1 42 42 MET HE2 H 1 1.554 0.04 . 1 . . . . A 42 MET HE2 . 31083 1 284 . 1 . 1 42 42 MET HE3 H 1 1.554 0.04 . 1 . . . . A 42 MET HE3 . 31083 1 285 . 1 . 1 42 42 MET C C 13 177.413 0.40 . 1 . . . . A 42 MET C . 31083 1 286 . 1 . 1 42 42 MET CA C 13 57.692 0.40 . 1 . . . . A 42 MET CA . 31083 1 287 . 1 . 1 42 42 MET CB C 13 30.771 0.40 . 1 . . . . A 42 MET CB . 31083 1 288 . 1 . 1 42 42 MET CG C 13 32.268 0.40 . 1 . . . . A 42 MET CG . 31083 1 289 . 1 . 1 42 42 MET N N 15 117.998 0.40 . 1 . . . . A 42 MET N . 31083 1 290 . 1 . 1 43 43 ALA H H 1 8.129 0.04 . 1 . . . . A 43 ALA H . 31083 1 291 . 1 . 1 43 43 ALA HA H 1 3.610 0.04 . 1 . . . . A 43 ALA HA . 31083 1 292 . 1 . 1 43 43 ALA HB1 H 1 0.988 0.04 . 1 . . . . A 43 ALA HB1 . 31083 1 293 . 1 . 1 43 43 ALA HB2 H 1 0.988 0.04 . 1 . . . . A 43 ALA HB2 . 31083 1 294 . 1 . 1 43 43 ALA HB3 H 1 0.988 0.04 . 1 . . . . A 43 ALA HB3 . 31083 1 295 . 1 . 1 43 43 ALA C C 13 178.402 0.40 . 1 . . . . A 43 ALA C . 31083 1 296 . 1 . 1 43 43 ALA CA C 13 54.900 0.40 . 1 . . . . A 43 ALA CA . 31083 1 297 . 1 . 1 43 43 ALA CB C 13 17.919 0.40 . 1 . . . . A 43 ALA CB . 31083 1 298 . 1 . 1 43 43 ALA N N 15 120.802 0.40 . 1 . . . . A 43 ALA N . 31083 1 299 . 1 . 1 44 44 GLU H H 1 7.990 0.04 . 1 . . . . A 44 GLU H . 31083 1 300 . 1 . 1 44 44 GLU HA H 1 3.644 0.04 . 1 . . . . A 44 GLU HA . 31083 1 301 . 1 . 1 44 44 GLU HB2 H 1 1.817 0.04 . 2 . . . . A 44 GLU HB2 . 31083 1 302 . 1 . 1 44 44 GLU HB3 H 1 1.817 0.04 . 2 . . . . A 44 GLU HB3 . 31083 1 303 . 1 . 1 44 44 GLU HG2 H 1 2.258 0.04 . 2 . . . . A 44 GLU HG2 . 31083 1 304 . 1 . 1 44 44 GLU HG3 H 1 2.038 0.04 . 2 . . . . A 44 GLU HG3 . 31083 1 305 . 1 . 1 44 44 GLU C C 13 179.293 0.40 . 1 . . . . A 44 GLU C . 31083 1 306 . 1 . 1 44 44 GLU CA C 13 59.095 0.40 . 1 . . . . A 44 GLU CA . 31083 1 307 . 1 . 1 44 44 GLU CB C 13 28.959 0.40 . 1 . . . . A 44 GLU CB . 31083 1 308 . 1 . 1 44 44 GLU CG C 13 36.308 0.40 . 1 . . . . A 44 GLU CG . 31083 1 309 . 1 . 1 44 44 GLU N N 15 114.848 0.40 . 1 . . . . A 44 GLU N . 31083 1 310 . 1 . 1 45 45 ARG H H 1 7.712 0.04 . 1 . . . . A 45 ARG H . 31083 1 311 . 1 . 1 45 45 ARG HA H 1 3.869 0.04 . 1 . . . . A 45 ARG HA . 31083 1 312 . 1 . 1 45 45 ARG HB2 H 1 1.795 0.04 . 2 . . . . A 45 ARG HB2 . 31083 1 313 . 1 . 1 45 45 ARG HB3 H 1 1.765 0.04 . 2 . . . . A 45 ARG HB3 . 31083 1 314 . 1 . 1 45 45 ARG HG2 H 1 1.587 0.04 . 2 . . . . A 45 ARG HG2 . 31083 1 315 . 1 . 1 45 45 ARG HG3 H 1 1.437 0.04 . 2 . . . . A 45 ARG HG3 . 31083 1 316 . 1 . 1 45 45 ARG HD2 H 1 3.022 0.04 . 2 . . . . A 45 ARG HD2 . 31083 1 317 . 1 . 1 45 45 ARG HD3 H 1 3.022 0.04 . 2 . . . . A 45 ARG HD3 . 31083 1 318 . 1 . 1 45 45 ARG C C 13 179.638 0.40 . 1 . . . . A 45 ARG C . 31083 1 319 . 1 . 1 45 45 ARG CA C 13 59.354 0.40 . 1 . . . . A 45 ARG CA . 31083 1 320 . 1 . 1 45 45 ARG CB C 13 30.181 0.40 . 1 . . . . A 45 ARG CB . 31083 1 321 . 1 . 1 45 45 ARG CG C 13 26.804 0.40 . 1 . . . . A 45 ARG CG . 31083 1 322 . 1 . 1 45 45 ARG CD C 13 43.407 0.40 . 1 . . . . A 45 ARG CD . 31083 1 323 . 1 . 1 45 45 ARG N N 15 120.168 0.40 . 1 . . . . A 45 ARG N . 31083 1 324 . 1 . 1 46 46 ILE H H 1 8.483 0.04 . 1 . . . . A 46 ILE H . 31083 1 325 . 1 . 1 46 46 ILE HA H 1 3.545 0.04 . 1 . . . . A 46 ILE HA . 31083 1 326 . 1 . 1 46 46 ILE HB H 1 1.586 0.04 . 1 . . . . A 46 ILE HB . 31083 1 327 . 1 . 1 46 46 ILE HG12 H 1 1.494 0.04 . 2 . . . . A 46 ILE HG12 . 31083 1 328 . 1 . 1 46 46 ILE HG13 H 1 0.918 0.04 . 2 . . . . A 46 ILE HG13 . 31083 1 329 . 1 . 1 46 46 ILE HG21 H 1 0.714 0.04 . 1 . . . . A 46 ILE HG21 . 31083 1 330 . 1 . 1 46 46 ILE HG22 H 1 0.714 0.04 . 1 . . . . A 46 ILE HG22 . 31083 1 331 . 1 . 1 46 46 ILE HG23 H 1 0.714 0.04 . 1 . . . . A 46 ILE HG23 . 31083 1 332 . 1 . 1 46 46 ILE HD11 H 1 0.512 0.04 . 1 . . . . A 46 ILE HD11 . 31083 1 333 . 1 . 1 46 46 ILE HD12 H 1 0.512 0.04 . 1 . . . . A 46 ILE HD12 . 31083 1 334 . 1 . 1 46 46 ILE HD13 H 1 0.512 0.04 . 1 . . . . A 46 ILE HD13 . 31083 1 335 . 1 . 1 46 46 ILE C C 13 178.340 0.40 . 1 . . . . A 46 ILE C . 31083 1 336 . 1 . 1 46 46 ILE CA C 13 64.319 0.40 . 1 . . . . A 46 ILE CA . 31083 1 337 . 1 . 1 46 46 ILE CB C 13 37.414 0.40 . 1 . . . . A 46 ILE CB . 31083 1 338 . 1 . 1 46 46 ILE CG1 C 13 28.575 0.40 . 1 . . . . A 46 ILE CG1 . 31083 1 339 . 1 . 1 46 46 ILE CG2 C 13 18.184 0.40 . 1 . . . . A 46 ILE CG2 . 31083 1 340 . 1 . 1 46 46 ILE CD1 C 13 12.831 0.40 . 1 . . . . A 46 ILE CD1 . 31083 1 341 . 1 . 1 46 46 ILE N N 15 121.551 0.40 . 1 . . . . A 46 ILE N . 31083 1 342 . 1 . 1 47 47 ALA H H 1 8.431 0.04 . 1 . . . . A 47 ALA H . 31083 1 343 . 1 . 1 47 47 ALA HA H 1 3.497 0.04 . 1 . . . . A 47 ALA HA . 31083 1 344 . 1 . 1 47 47 ALA HB1 H 1 1.151 0.04 . 1 . . . . A 47 ALA HB1 . 31083 1 345 . 1 . 1 47 47 ALA HB2 H 1 1.151 0.04 . 1 . . . . A 47 ALA HB2 . 31083 1 346 . 1 . 1 47 47 ALA HB3 H 1 1.151 0.04 . 1 . . . . A 47 ALA HB3 . 31083 1 347 . 1 . 1 47 47 ALA C C 13 179.744 0.40 . 1 . . . . A 47 ALA C . 31083 1 348 . 1 . 1 47 47 ALA CA C 13 56.174 0.40 . 1 . . . . A 47 ALA CA . 31083 1 349 . 1 . 1 47 47 ALA CB C 13 18.070 0.40 . 1 . . . . A 47 ALA CB . 31083 1 350 . 1 . 1 47 47 ALA N N 15 122.180 0.40 . 1 . . . . A 47 ALA N . 31083 1 351 . 1 . 1 48 48 LYS H H 1 7.845 0.04 . 1 . . . . A 48 LYS H . 31083 1 352 . 1 . 1 48 48 LYS HA H 1 4.015 0.04 . 1 . . . . A 48 LYS HA . 31083 1 353 . 1 . 1 48 48 LYS HB2 H 1 1.811 0.04 . 2 . . . . A 48 LYS HB2 . 31083 1 354 . 1 . 1 48 48 LYS HB3 H 1 1.777 0.04 . 2 . . . . A 48 LYS HB3 . 31083 1 355 . 1 . 1 48 48 LYS HG2 H 1 1.418 0.04 . 2 . . . . A 48 LYS HG2 . 31083 1 356 . 1 . 1 48 48 LYS HG3 H 1 1.330 0.04 . 2 . . . . A 48 LYS HG3 . 31083 1 357 . 1 . 1 48 48 LYS HD2 H 1 1.553 0.04 . 2 . . . . A 48 LYS HD2 . 31083 1 358 . 1 . 1 48 48 LYS HD3 H 1 1.553 0.04 . 2 . . . . A 48 LYS HD3 . 31083 1 359 . 1 . 1 48 48 LYS HE2 H 1 2.846 0.04 . 2 . . . . A 48 LYS HE2 . 31083 1 360 . 1 . 1 48 48 LYS HE3 H 1 2.846 0.04 . 2 . . . . A 48 LYS HE3 . 31083 1 361 . 1 . 1 48 48 LYS C C 13 179.898 0.40 . 1 . . . . A 48 LYS C . 31083 1 362 . 1 . 1 48 48 LYS CA C 13 58.920 0.40 . 1 . . . . A 48 LYS CA . 31083 1 363 . 1 . 1 48 48 LYS CB C 13 31.785 0.40 . 1 . . . . A 48 LYS CB . 31083 1 364 . 1 . 1 48 48 LYS CG C 13 24.853 0.40 . 1 . . . . A 48 LYS CG . 31083 1 365 . 1 . 1 48 48 LYS CD C 13 28.914 0.40 . 1 . . . . A 48 LYS CD . 31083 1 366 . 1 . 1 48 48 LYS CE C 13 41.989 0.40 . 1 . . . . A 48 LYS CE . 31083 1 367 . 1 . 1 48 48 LYS N N 15 116.423 0.40 . 1 . . . . A 48 LYS N . 31083 1 368 . 1 . 1 49 49 SER H H 1 7.701 0.04 . 1 . . . . A 49 SER H . 31083 1 369 . 1 . 1 49 49 SER HA H 1 4.112 0.04 . 1 . . . . A 49 SER HA . 31083 1 370 . 1 . 1 49 49 SER HB2 H 1 3.879 0.04 . 2 . . . . A 49 SER HB2 . 31083 1 371 . 1 . 1 49 49 SER HB3 H 1 3.843 0.04 . 2 . . . . A 49 SER HB3 . 31083 1 372 . 1 . 1 49 49 SER C C 13 175.428 0.40 . 1 . . . . A 49 SER C . 31083 1 373 . 1 . 1 49 49 SER CA C 13 61.307 0.40 . 1 . . . . A 49 SER CA . 31083 1 374 . 1 . 1 49 49 SER CB C 13 63.032 0.40 . 1 . . . . A 49 SER CB . 31083 1 375 . 1 . 1 49 49 SER N N 15 115.222 0.40 . 1 . . . . A 49 SER N . 31083 1 376 . 1 . 1 50 50 LEU H H 1 7.500 0.04 . 1 . . . . A 50 LEU H . 31083 1 377 . 1 . 1 50 50 LEU HA H 1 4.297 0.04 . 1 . . . . A 50 LEU HA . 31083 1 378 . 1 . 1 50 50 LEU HB2 H 1 1.427 0.04 . 2 . . . . A 50 LEU HB2 . 31083 1 379 . 1 . 1 50 50 LEU HB3 H 1 1.339 0.04 . 2 . . . . A 50 LEU HB3 . 31083 1 380 . 1 . 1 50 50 LEU HG H 1 1.644 0.04 . 1 . . . . A 50 LEU HG . 31083 1 381 . 1 . 1 50 50 LEU HD11 H 1 0.612 0.04 . 2 . . . . A 50 LEU HD11 . 31083 1 382 . 1 . 1 50 50 LEU HD12 H 1 0.612 0.04 . 2 . . . . A 50 LEU HD12 . 31083 1 383 . 1 . 1 50 50 LEU HD13 H 1 0.612 0.04 . 2 . . . . A 50 LEU HD13 . 31083 1 384 . 1 . 1 50 50 LEU HD21 H 1 0.626 0.04 . 2 . . . . A 50 LEU HD21 . 31083 1 385 . 1 . 1 50 50 LEU HD22 H 1 0.626 0.04 . 2 . . . . A 50 LEU HD22 . 31083 1 386 . 1 . 1 50 50 LEU HD23 H 1 0.626 0.04 . 2 . . . . A 50 LEU HD23 . 31083 1 387 . 1 . 1 50 50 LEU C C 13 177.055 0.40 . 1 . . . . A 50 LEU C . 31083 1 388 . 1 . 1 50 50 LEU CA C 13 54.355 0.40 . 1 . . . . A 50 LEU CA . 31083 1 389 . 1 . 1 50 50 LEU CB C 13 43.425 0.40 . 1 . . . . A 50 LEU CB . 31083 1 390 . 1 . 1 50 50 LEU CG C 13 25.950 0.40 . 1 . . . . A 50 LEU CG . 31083 1 391 . 1 . 1 50 50 LEU CD1 C 13 25.921 0.40 . 2 . . . . A 50 LEU CD1 . 31083 1 392 . 1 . 1 50 50 LEU CD2 C 13 21.562 0.40 . 2 . . . . A 50 LEU CD2 . 31083 1 393 . 1 . 1 50 50 LEU N N 15 118.025 0.40 . 1 . . . . A 50 LEU N . 31083 1 394 . 1 . 1 51 51 GLY H H 1 7.710 0.04 . 1 . . . . A 51 GLY H . 31083 1 395 . 1 . 1 51 51 GLY HA2 H 1 3.875 0.04 . 2 . . . . A 51 GLY HA2 . 31083 1 396 . 1 . 1 51 51 GLY HA3 H 1 3.840 0.04 . 2 . . . . A 51 GLY HA3 . 31083 1 397 . 1 . 1 51 51 GLY C C 13 174.580 0.40 . 1 . . . . A 51 GLY C . 31083 1 398 . 1 . 1 51 51 GLY CA C 13 46.373 0.40 . 1 . . . . A 51 GLY CA . 31083 1 399 . 1 . 1 51 51 GLY N N 15 110.046 0.40 . 1 . . . . A 51 GLY N . 31083 1 400 . 1 . 1 52 52 LEU H H 1 7.956 0.04 . 1 . . . . A 52 LEU H . 31083 1 401 . 1 . 1 52 52 LEU HA H 1 4.641 0.04 . 1 . . . . A 52 LEU HA . 31083 1 402 . 1 . 1 52 52 LEU HB2 H 1 1.605 0.04 . 2 . . . . A 52 LEU HB2 . 31083 1 403 . 1 . 1 52 52 LEU HB3 H 1 1.069 0.04 . 2 . . . . A 52 LEU HB3 . 31083 1 404 . 1 . 1 52 52 LEU HG H 1 1.293 0.04 . 1 . . . . A 52 LEU HG . 31083 1 405 . 1 . 1 52 52 LEU HD11 H 1 0.650 0.04 . 2 . . . . A 52 LEU HD11 . 31083 1 406 . 1 . 1 52 52 LEU HD12 H 1 0.650 0.04 . 2 . . . . A 52 LEU HD12 . 31083 1 407 . 1 . 1 52 52 LEU HD13 H 1 0.650 0.04 . 2 . . . . A 52 LEU HD13 . 31083 1 408 . 1 . 1 52 52 LEU HD21 H 1 0.719 0.04 . 2 . . . . A 52 LEU HD21 . 31083 1 409 . 1 . 1 52 52 LEU HD22 H 1 0.719 0.04 . 2 . . . . A 52 LEU HD22 . 31083 1 410 . 1 . 1 52 52 LEU HD23 H 1 0.719 0.04 . 2 . . . . A 52 LEU HD23 . 31083 1 411 . 1 . 1 52 52 LEU C C 13 174.640 0.40 . 1 . . . . A 52 LEU C . 31083 1 412 . 1 . 1 52 52 LEU CA C 13 52.879 0.40 . 1 . . . . A 52 LEU CA . 31083 1 413 . 1 . 1 52 52 LEU CB C 13 44.496 0.40 . 1 . . . . A 52 LEU CB . 31083 1 414 . 1 . 1 52 52 LEU CG C 13 26.022 0.40 . 1 . . . . A 52 LEU CG . 31083 1 415 . 1 . 1 52 52 LEU CD1 C 13 26.037 0.40 . 2 . . . . A 52 LEU CD1 . 31083 1 416 . 1 . 1 52 52 LEU CD2 C 13 21.402 0.40 . 2 . . . . A 52 LEU CD2 . 31083 1 417 . 1 . 1 52 52 LEU N N 15 120.493 0.40 . 1 . . . . A 52 LEU N . 31083 1 418 . 1 . 1 53 53 GLN H H 1 8.471 0.04 . 1 . . . . A 53 GLN H . 31083 1 419 . 1 . 1 53 53 GLN HA H 1 4.559 0.04 . 1 . . . . A 53 GLN HA . 31083 1 420 . 1 . 1 53 53 GLN HB2 H 1 1.967 0.04 . 2 . . . . A 53 GLN HB2 . 31083 1 421 . 1 . 1 53 53 GLN HB3 H 1 1.831 0.04 . 2 . . . . A 53 GLN HB3 . 31083 1 422 . 1 . 1 53 53 GLN HG2 H 1 2.226 0.04 . 2 . . . . A 53 GLN HG2 . 31083 1 423 . 1 . 1 53 53 GLN HG3 H 1 2.226 0.04 . 2 . . . . A 53 GLN HG3 . 31083 1 424 . 1 . 1 53 53 GLN C C 13 174.117 0.40 . 1 . . . . A 53 GLN C . 31083 1 425 . 1 . 1 53 53 GLN CA C 13 54.089 0.40 . 1 . . . . A 53 GLN CA . 31083 1 426 . 1 . 1 53 53 GLN CB C 13 32.043 0.40 . 1 . . . . A 53 GLN CB . 31083 1 427 . 1 . 1 53 53 GLN CG C 13 33.766 0.40 . 1 . . . . A 53 GLN CG . 31083 1 428 . 1 . 1 53 53 GLN N N 15 117.298 0.40 . 1 . . . . A 53 GLN N . 31083 1 429 . 1 . 1 54 54 VAL H H 1 8.326 0.04 . 1 . . . . A 54 VAL H . 31083 1 430 . 1 . 1 54 54 VAL HA H 1 4.455 0.04 . 1 . . . . A 54 VAL HA . 31083 1 431 . 1 . 1 54 54 VAL HB H 1 1.813 0.04 . 1 . . . . A 54 VAL HB . 31083 1 432 . 1 . 1 54 54 VAL HG11 H 1 0.781 0.04 . 2 . . . . A 54 VAL HG11 . 31083 1 433 . 1 . 1 54 54 VAL HG12 H 1 0.781 0.04 . 2 . . . . A 54 VAL HG12 . 31083 1 434 . 1 . 1 54 54 VAL HG13 H 1 0.781 0.04 . 2 . . . . A 54 VAL HG13 . 31083 1 435 . 1 . 1 54 54 VAL HG21 H 1 0.613 0.04 . 2 . . . . A 54 VAL HG21 . 31083 1 436 . 1 . 1 54 54 VAL HG22 H 1 0.613 0.04 . 2 . . . . A 54 VAL HG22 . 31083 1 437 . 1 . 1 54 54 VAL HG23 H 1 0.613 0.04 . 2 . . . . A 54 VAL HG23 . 31083 1 438 . 1 . 1 54 54 VAL C C 13 175.832 0.40 . 1 . . . . A 54 VAL C . 31083 1 439 . 1 . 1 54 54 VAL CA C 13 61.471 0.40 . 1 . . . . A 54 VAL CA . 31083 1 440 . 1 . 1 54 54 VAL CB C 13 32.982 0.40 . 1 . . . . A 54 VAL CB . 31083 1 441 . 1 . 1 54 54 VAL CG1 C 13 22.507 0.40 . 2 . . . . A 54 VAL CG1 . 31083 1 442 . 1 . 1 54 54 VAL CG2 C 13 22.681 0.40 . 2 . . . . A 54 VAL CG2 . 31083 1 443 . 1 . 1 54 54 VAL N N 15 119.275 0.40 . 1 . . . . A 54 VAL N . 31083 1 444 . 1 . 1 55 55 ARG H H 1 9.240 0.04 . 1 . . . . A 55 ARG H . 31083 1 445 . 1 . 1 55 55 ARG HA H 1 4.549 0.04 . 1 . . . . A 55 ARG HA . 31083 1 446 . 1 . 1 55 55 ARG HB2 H 1 1.636 0.04 . 2 . . . . A 55 ARG HB2 . 31083 1 447 . 1 . 1 55 55 ARG HB3 H 1 1.547 0.04 . 2 . . . . A 55 ARG HB3 . 31083 1 448 . 1 . 1 55 55 ARG HG2 H 1 1.368 0.04 . 2 . . . . A 55 ARG HG2 . 31083 1 449 . 1 . 1 55 55 ARG HG3 H 1 1.298 0.04 . 2 . . . . A 55 ARG HG3 . 31083 1 450 . 1 . 1 55 55 ARG HD2 H 1 3.092 0.04 . 2 . . . . A 55 ARG HD2 . 31083 1 451 . 1 . 1 55 55 ARG HD3 H 1 2.953 0.04 . 2 . . . . A 55 ARG HD3 . 31083 1 452 . 1 . 1 55 55 ARG C C 13 173.971 0.40 . 1 . . . . A 55 ARG C . 31083 1 453 . 1 . 1 55 55 ARG CA C 13 54.459 0.40 . 1 . . . . A 55 ARG CA . 31083 1 454 . 1 . 1 55 55 ARG CB C 13 32.879 0.40 . 1 . . . . A 55 ARG CB . 31083 1 455 . 1 . 1 55 55 ARG CG C 13 27.228 0.40 . 1 . . . . A 55 ARG CG . 31083 1 456 . 1 . 1 55 55 ARG CD C 13 43.042 0.40 . 1 . . . . A 55 ARG CD . 31083 1 457 . 1 . 1 55 55 ARG N N 15 129.522 0.40 . 1 . . . . A 55 ARG N . 31083 1 458 . 1 . 1 56 56 LEU H H 1 8.618 0.04 . 1 . . . . A 56 LEU H . 31083 1 459 . 1 . 1 56 56 LEU HA H 1 4.438 0.04 . 1 . . . . A 56 LEU HA . 31083 1 460 . 1 . 1 56 56 LEU HB2 H 1 1.440 0.04 . 2 . . . . A 56 LEU HB2 . 31083 1 461 . 1 . 1 56 56 LEU HB3 H 1 1.168 0.04 . 2 . . . . A 56 LEU HB3 . 31083 1 462 . 1 . 1 56 56 LEU HG H 1 1.096 0.04 . 1 . . . . A 56 LEU HG . 31083 1 463 . 1 . 1 56 56 LEU HD11 H 1 0.525 0.04 . 2 . . . . A 56 LEU HD11 . 31083 1 464 . 1 . 1 56 56 LEU HD12 H 1 0.525 0.04 . 2 . . . . A 56 LEU HD12 . 31083 1 465 . 1 . 1 56 56 LEU HD13 H 1 0.525 0.04 . 2 . . . . A 56 LEU HD13 . 31083 1 466 . 1 . 1 56 56 LEU HD21 H 1 0.044 0.04 . 2 . . . . A 56 LEU HD21 . 31083 1 467 . 1 . 1 56 56 LEU HD22 H 1 0.044 0.04 . 2 . . . . A 56 LEU HD22 . 31083 1 468 . 1 . 1 56 56 LEU HD23 H 1 0.044 0.04 . 2 . . . . A 56 LEU HD23 . 31083 1 469 . 1 . 1 56 56 LEU C C 13 175.904 0.40 . 1 . . . . A 56 LEU C . 31083 1 470 . 1 . 1 56 56 LEU CA C 13 54.642 0.40 . 1 . . . . A 56 LEU CA . 31083 1 471 . 1 . 1 56 56 LEU CB C 13 41.716 0.40 . 1 . . . . A 56 LEU CB . 31083 1 472 . 1 . 1 56 56 LEU CG C 13 27.432 0.40 . 1 . . . . A 56 LEU CG . 31083 1 473 . 1 . 1 56 56 LEU CD1 C 13 25.194 0.40 . 2 . . . . A 56 LEU CD1 . 31083 1 474 . 1 . 1 56 56 LEU CD2 C 13 22.042 0.40 . 2 . . . . A 56 LEU CD2 . 31083 1 475 . 1 . 1 56 56 LEU N N 15 127.062 0.40 . 1 . . . . A 56 LEU N . 31083 1 476 . 1 . 1 57 57 GLU H H 1 8.741 0.04 . 1 . . . . A 57 GLU H . 31083 1 477 . 1 . 1 57 57 GLU HA H 1 4.336 0.04 . 1 . . . . A 57 GLU HA . 31083 1 478 . 1 . 1 57 57 GLU HB2 H 1 1.781 0.04 . 2 . . . . A 57 GLU HB2 . 31083 1 479 . 1 . 1 57 57 GLU HB3 H 1 1.583 0.04 . 2 . . . . A 57 GLU HB3 . 31083 1 480 . 1 . 1 57 57 GLU HG2 H 1 1.983 0.04 . 2 . . . . A 57 GLU HG2 . 31083 1 481 . 1 . 1 57 57 GLU HG3 H 1 1.928 0.04 . 2 . . . . A 57 GLU HG3 . 31083 1 482 . 1 . 1 57 57 GLU C C 13 175.695 0.40 . 1 . . . . A 57 GLU C . 31083 1 483 . 1 . 1 57 57 GLU CA C 13 54.747 0.40 . 1 . . . . A 57 GLU CA . 31083 1 484 . 1 . 1 57 57 GLU CB C 13 31.128 0.40 . 1 . . . . A 57 GLU CB . 31083 1 485 . 1 . 1 57 57 GLU CG C 13 35.931 0.40 . 1 . . . . A 57 GLU CG . 31083 1 486 . 1 . 1 57 57 GLU N N 15 129.178 0.40 . 1 . . . . A 57 GLU N . 31083 1 487 . 1 . 1 58 58 GLY H H 1 8.784 0.04 . 1 . . . . A 58 GLY H . 31083 1 488 . 1 . 1 58 58 GLY HA2 H 1 3.802 0.04 . 2 . . . . A 58 GLY HA2 . 31083 1 489 . 1 . 1 58 58 GLY HA3 H 1 3.409 0.04 . 2 . . . . A 58 GLY HA3 . 31083 1 490 . 1 . 1 58 58 GLY C C 13 173.903 0.40 . 1 . . . . A 58 GLY C . 31083 1 491 . 1 . 1 58 58 GLY CA C 13 47.346 0.40 . 1 . . . . A 58 GLY CA . 31083 1 492 . 1 . 1 58 58 GLY N N 15 117.208 0.40 . 1 . . . . A 58 GLY N . 31083 1 493 . 1 . 1 59 59 ASP H H 1 8.509 0.04 . 1 . . . . A 59 ASP H . 31083 1 494 . 1 . 1 59 59 ASP HA H 1 4.563 0.04 . 1 . . . . A 59 ASP HA . 31083 1 495 . 1 . 1 59 59 ASP HB2 H 1 3.051 0.04 . 2 . . . . A 59 ASP HB2 . 31083 1 496 . 1 . 1 59 59 ASP HB3 H 1 2.521 0.04 . 2 . . . . A 59 ASP HB3 . 31083 1 497 . 1 . 1 59 59 ASP C C 13 174.077 0.40 . 1 . . . . A 59 ASP C . 31083 1 498 . 1 . 1 59 59 ASP CA C 13 54.241 0.40 . 1 . . . . A 59 ASP CA . 31083 1 499 . 1 . 1 59 59 ASP CB C 13 41.688 0.40 . 1 . . . . A 59 ASP CB . 31083 1 500 . 1 . 1 59 59 ASP N N 15 127.053 0.40 . 1 . . . . A 59 ASP N . 31083 1 501 . 1 . 1 60 60 THR H H 1 7.803 0.04 . 1 . . . . A 60 THR H . 31083 1 502 . 1 . 1 60 60 THR HA H 1 4.874 0.04 . 1 . . . . A 60 THR HA . 31083 1 503 . 1 . 1 60 60 THR HB H 1 3.963 0.04 . 1 . . . . A 60 THR HB . 31083 1 504 . 1 . 1 60 60 THR HG21 H 1 0.929 0.04 . 1 . . . . A 60 THR HG21 . 31083 1 505 . 1 . 1 60 60 THR HG22 H 1 0.929 0.04 . 1 . . . . A 60 THR HG22 . 31083 1 506 . 1 . 1 60 60 THR HG23 H 1 0.929 0.04 . 1 . . . . A 60 THR HG23 . 31083 1 507 . 1 . 1 60 60 THR CA C 13 61.284 0.40 . 1 . . . . A 60 THR CA . 31083 1 508 . 1 . 1 60 60 THR CB C 13 71.164 0.40 . 1 . . . . A 60 THR CB . 31083 1 509 . 1 . 1 60 60 THR CG2 C 13 21.840 0.40 . 1 . . . . A 60 THR CG2 . 31083 1 510 . 1 . 1 60 60 THR N N 15 115.795 0.40 . 1 . . . . A 60 THR N . 31083 1 511 . 1 . 1 61 61 PHE HA H 1 4.541 0.04 . 1 . . . . A 61 PHE HA . 31083 1 512 . 1 . 1 61 61 PHE HB2 H 1 3.016 0.04 . 2 . . . . A 61 PHE HB2 . 31083 1 513 . 1 . 1 61 61 PHE HB3 H 1 2.475 0.04 . 2 . . . . A 61 PHE HB3 . 31083 1 514 . 1 . 1 61 61 PHE HD1 H 1 6.844 0.04 . 3 . . . . A 61 PHE HD1 . 31083 1 515 . 1 . 1 61 61 PHE HD2 H 1 6.844 0.04 . 3 . . . . A 61 PHE HD2 . 31083 1 516 . 1 . 1 61 61 PHE C C 13 173.615 0.40 . 1 . . . . A 61 PHE C . 31083 1 517 . 1 . 1 61 61 PHE CA C 13 57.312 0.40 . 1 . . . . A 61 PHE CA . 31083 1 518 . 1 . 1 61 61 PHE CB C 13 39.710 0.40 . 1 . . . . A 61 PHE CB . 31083 1 519 . 1 . 1 61 61 PHE CD1 C 13 131.772 0.40 . 3 . . . . A 61 PHE CD1 . 31083 1 520 . 1 . 1 61 61 PHE CD2 C 13 131.772 0.40 . 3 . . . . A 61 PHE CD2 . 31083 1 521 . 1 . 1 62 62 LYS H H 1 9.083 0.04 . 1 . . . . A 62 LYS H . 31083 1 522 . 1 . 1 62 62 LYS HA H 1 4.658 0.04 . 1 . . . . A 62 LYS HA . 31083 1 523 . 1 . 1 62 62 LYS HB2 H 1 1.632 0.04 . 2 . . . . A 62 LYS HB2 . 31083 1 524 . 1 . 1 62 62 LYS HB3 H 1 1.632 0.04 . 2 . . . . A 62 LYS HB3 . 31083 1 525 . 1 . 1 62 62 LYS HG2 H 1 1.195 0.04 . 2 . . . . A 62 LYS HG2 . 31083 1 526 . 1 . 1 62 62 LYS HG3 H 1 1.195 0.04 . 2 . . . . A 62 LYS HG3 . 31083 1 527 . 1 . 1 62 62 LYS HD2 H 1 1.421 0.04 . 2 . . . . A 62 LYS HD2 . 31083 1 528 . 1 . 1 62 62 LYS HD3 H 1 1.421 0.04 . 2 . . . . A 62 LYS HD3 . 31083 1 529 . 1 . 1 62 62 LYS HE2 H 1 2.726 0.04 . 2 . . . . A 62 LYS HE2 . 31083 1 530 . 1 . 1 62 62 LYS HE3 H 1 2.726 0.04 . 2 . . . . A 62 LYS HE3 . 31083 1 531 . 1 . 1 62 62 LYS C C 13 175.015 0.40 . 1 . . . . A 62 LYS C . 31083 1 532 . 1 . 1 62 62 LYS CA C 13 55.124 0.40 . 1 . . . . A 62 LYS CA . 31083 1 533 . 1 . 1 62 62 LYS CB C 13 33.863 0.40 . 1 . . . . A 62 LYS CB . 31083 1 534 . 1 . 1 62 62 LYS CG C 13 25.511 0.40 . 1 . . . . A 62 LYS CG . 31083 1 535 . 1 . 1 62 62 LYS CD C 13 29.032 0.40 . 1 . . . . A 62 LYS CD . 31083 1 536 . 1 . 1 62 62 LYS CE C 13 41.817 0.40 . 1 . . . . A 62 LYS CE . 31083 1 537 . 1 . 1 62 62 LYS N N 15 125.918 0.40 . 1 . . . . A 62 LYS N . 31083 1 538 . 1 . 1 63 63 ILE H H 1 8.325 0.04 . 1 . . . . A 63 ILE H . 31083 1 539 . 1 . 1 63 63 ILE HA H 1 4.905 0.04 . 1 . . . . A 63 ILE HA . 31083 1 540 . 1 . 1 63 63 ILE HB H 1 1.883 0.04 . 1 . . . . A 63 ILE HB . 31083 1 541 . 1 . 1 63 63 ILE HG12 H 1 1.305 0.04 . 2 . . . . A 63 ILE HG12 . 31083 1 542 . 1 . 1 63 63 ILE HG13 H 1 1.073 0.04 . 2 . . . . A 63 ILE HG13 . 31083 1 543 . 1 . 1 63 63 ILE HG21 H 1 0.650 0.04 . 1 . . . . A 63 ILE HG21 . 31083 1 544 . 1 . 1 63 63 ILE HG22 H 1 0.650 0.04 . 1 . . . . A 63 ILE HG22 . 31083 1 545 . 1 . 1 63 63 ILE HG23 H 1 0.650 0.04 . 1 . . . . A 63 ILE HG23 . 31083 1 546 . 1 . 1 63 63 ILE HD11 H 1 0.696 0.04 . 1 . . . . A 63 ILE HD11 . 31083 1 547 . 1 . 1 63 63 ILE HD12 H 1 0.696 0.04 . 1 . . . . A 63 ILE HD12 . 31083 1 548 . 1 . 1 63 63 ILE HD13 H 1 0.696 0.04 . 1 . . . . A 63 ILE HD13 . 31083 1 549 . 1 . 1 63 63 ILE C C 13 175.267 0.40 . 1 . . . . A 63 ILE C . 31083 1 550 . 1 . 1 63 63 ILE CA C 13 59.981 0.40 . 1 . . . . A 63 ILE CA . 31083 1 551 . 1 . 1 63 63 ILE CB C 13 36.986 0.40 . 1 . . . . A 63 ILE CB . 31083 1 552 . 1 . 1 63 63 ILE CG1 C 13 27.694 0.40 . 1 . . . . A 63 ILE CG1 . 31083 1 553 . 1 . 1 63 63 ILE CG2 C 13 19.223 0.40 . 1 . . . . A 63 ILE CG2 . 31083 1 554 . 1 . 1 63 63 ILE CD1 C 13 14.279 0.40 . 1 . . . . A 63 ILE CD1 . 31083 1 555 . 1 . 1 63 63 ILE N N 15 125.277 0.40 . 1 . . . . A 63 ILE N . 31083 1 556 . 1 . 1 64 64 GLU H H 1 8.660 0.04 . 1 . . . . A 64 GLU H . 31083 1 557 . 1 . 1 64 64 GLU HA H 1 4.277 0.04 . 1 . . . . A 64 GLU HA . 31083 1 558 . 1 . 1 64 64 GLU HB2 H 1 1.953 0.04 . 2 . . . . A 64 GLU HB2 . 31083 1 559 . 1 . 1 64 64 GLU HB3 H 1 1.812 0.04 . 2 . . . . A 64 GLU HB3 . 31083 1 560 . 1 . 1 64 64 GLU HG2 H 1 2.029 0.04 . 2 . . . . A 64 GLU HG2 . 31083 1 561 . 1 . 1 64 64 GLU HG3 H 1 1.917 0.04 . 2 . . . . A 64 GLU HG3 . 31083 1 562 . 1 . 1 64 64 GLU CA C 13 57.149 0.40 . 1 . . . . A 64 GLU CA . 31083 1 563 . 1 . 1 64 64 GLU CB C 13 32.178 0.40 . 1 . . . . A 64 GLU CB . 31083 1 564 . 1 . 1 64 64 GLU CG C 13 35.038 0.40 . 1 . . . . A 64 GLU CG . 31083 1 565 . 1 . 1 64 64 GLU N N 15 130.778 0.40 . 1 . . . . A 64 GLU N . 31083 1 stop_ save_