data_31082 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31082 _Entry.Title ; Solution Structure of the model miniprotein EEHEE_rd4_0871 ; _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 '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. Houliston S. . . . 31082 2 L. Carter L. . . . 31082 3 D. Baker D. . . . 31082 4 C. Arrowsmith C. H. . . 31082 5 G. Rocklin G. . . . 31082 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31082 EEHEE-type . 31082 miniprotein . 31082 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31082 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 197 31082 '15N chemical shifts' 45 31082 '1H chemical shifts' 302 31082 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 . 31082 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8SKD 'BMRB Entry Tracking System' 31082 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31082 _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_0871 ; _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. . . . 31082 1 2 L. Carter L. . . . 31082 1 3 D. Baker D. . . . 31082 1 4 C. Arrowsmith C. H. . . 31082 1 5 G. Rocklin G. . . . 31082 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31082 _Assembly.ID 1 _Assembly.Name 'Miniprotein EEHEE_rd4_0871' _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 . . . . . . 31082 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31082 _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 MTQVHVDGVTYTFSNPEEAK KFADEMAKRKGGTWEIKDGH IHVE ; _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 7198.985 _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 . 31082 1 2 . GLY . 31082 1 3 . SER . 31082 1 4 . SER . 31082 1 5 . HIS . 31082 1 6 . HIS . 31082 1 7 . HIS . 31082 1 8 . HIS . 31082 1 9 . HIS . 31082 1 10 . HIS . 31082 1 11 . SER . 31082 1 12 . SER . 31082 1 13 . GLY . 31082 1 14 . LEU . 31082 1 15 . VAL . 31082 1 16 . PRO . 31082 1 17 . ARG . 31082 1 18 . GLY . 31082 1 19 . SER . 31082 1 20 . HIS . 31082 1 21 . MET . 31082 1 22 . THR . 31082 1 23 . GLN . 31082 1 24 . VAL . 31082 1 25 . HIS . 31082 1 26 . VAL . 31082 1 27 . ASP . 31082 1 28 . GLY . 31082 1 29 . VAL . 31082 1 30 . THR . 31082 1 31 . TYR . 31082 1 32 . THR . 31082 1 33 . PHE . 31082 1 34 . SER . 31082 1 35 . ASN . 31082 1 36 . PRO . 31082 1 37 . GLU . 31082 1 38 . GLU . 31082 1 39 . ALA . 31082 1 40 . LYS . 31082 1 41 . LYS . 31082 1 42 . PHE . 31082 1 43 . ALA . 31082 1 44 . ASP . 31082 1 45 . GLU . 31082 1 46 . MET . 31082 1 47 . ALA . 31082 1 48 . LYS . 31082 1 49 . ARG . 31082 1 50 . LYS . 31082 1 51 . GLY . 31082 1 52 . GLY . 31082 1 53 . THR . 31082 1 54 . TRP . 31082 1 55 . GLU . 31082 1 56 . ILE . 31082 1 57 . LYS . 31082 1 58 . ASP . 31082 1 59 . GLY . 31082 1 60 . HIS . 31082 1 61 . ILE . 31082 1 62 . HIS . 31082 1 63 . VAL . 31082 1 64 . GLU . 31082 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 31082 1 . GLY 2 2 31082 1 . SER 3 3 31082 1 . SER 4 4 31082 1 . HIS 5 5 31082 1 . HIS 6 6 31082 1 . HIS 7 7 31082 1 . HIS 8 8 31082 1 . HIS 9 9 31082 1 . HIS 10 10 31082 1 . SER 11 11 31082 1 . SER 12 12 31082 1 . GLY 13 13 31082 1 . LEU 14 14 31082 1 . VAL 15 15 31082 1 . PRO 16 16 31082 1 . ARG 17 17 31082 1 . GLY 18 18 31082 1 . SER 19 19 31082 1 . HIS 20 20 31082 1 . MET 21 21 31082 1 . THR 22 22 31082 1 . GLN 23 23 31082 1 . VAL 24 24 31082 1 . HIS 25 25 31082 1 . VAL 26 26 31082 1 . ASP 27 27 31082 1 . GLY 28 28 31082 1 . VAL 29 29 31082 1 . THR 30 30 31082 1 . TYR 31 31 31082 1 . THR 32 32 31082 1 . PHE 33 33 31082 1 . SER 34 34 31082 1 . ASN 35 35 31082 1 . PRO 36 36 31082 1 . GLU 37 37 31082 1 . GLU 38 38 31082 1 . ALA 39 39 31082 1 . LYS 40 40 31082 1 . LYS 41 41 31082 1 . PHE 42 42 31082 1 . ALA 43 43 31082 1 . ASP 44 44 31082 1 . GLU 45 45 31082 1 . MET 46 46 31082 1 . ALA 47 47 31082 1 . LYS 48 48 31082 1 . ARG 49 49 31082 1 . LYS 50 50 31082 1 . GLY 51 51 31082 1 . GLY 52 52 31082 1 . THR 53 53 31082 1 . TRP 54 54 31082 1 . GLU 55 55 31082 1 . ILE 56 56 31082 1 . LYS 57 57 31082 1 . ASP 58 58 31082 1 . GLY 59 59 31082 1 . HIS 60 60 31082 1 . ILE 61 61 31082 1 . HIS 62 62 31082 1 . VAL 63 63 31082 1 . GLU 64 64 31082 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 31082 _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 . . . . . . . . . . . . . 31082 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 31082 _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 . . . . . . . . . . 31082 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31082 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '250 uM [U-100% 13C; U-100% 15N] buffered 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 'buffered miniprotein' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 31082 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31082 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 31082 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 31082 _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 31082 1 pH 7.5 . pH 31082 1 pressure 1 . atm 31082 1 temperature 293 . K 31082 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31082 _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' . . 31082 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31082 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31082 _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' . . 31082 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31082 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31082 _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' . . 31082 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31082 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31082 _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 . . 31082 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31082 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 31082 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31082 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 31082 _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 . . . 31082 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 31082 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 31082 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31082 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31082 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31082 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31082 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31082 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31082 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31082 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31082 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31082 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31082 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 31082 _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 protons . . . . ppm 0 external indirect 0.251 . . . . . 31082 1 H 1 TMS protons . . . . ppm 0 external direct 1 . . . . . 31082 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101 . . . . . 31082 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 31082 _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' . . . 31082 1 2 '3D HNCO' . . . 31082 1 3 '3D CBCA(CO)NH' . . . 31082 1 4 '3D HBHA(CO)NH' . . . 31082 1 5 '3D 1H-15N NOESY' . . . 31082 1 6 '2D 1H-15N HSQC' . . . 31082 1 7 '2D 1H-13C HSQC' . . . 31082 1 8 '3D 1H-13C NOESY aliphatic' . . . 31082 1 9 '3D HCCH-TOCSY' . . . 31082 1 10 '3D 1H-13C NOESY aromatic' . . . 31082 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 13 13 GLY HA2 H 1 3.930 0.04 . 2 . . . . A 13 GLY HA2 . 31082 1 2 . 1 . 1 13 13 GLY HA3 H 1 3.930 0.04 . 2 . . . . A 13 GLY HA3 . 31082 1 3 . 1 . 1 13 13 GLY C C 13 173.714 0.40 . 1 . . . . A 13 GLY C . 31082 1 4 . 1 . 1 13 13 GLY CA C 13 45.225 0.40 . 1 . . . . A 13 GLY CA . 31082 1 5 . 1 . 1 14 14 LEU H H 1 8.084 0.04 . 1 . . . . A 14 LEU H . 31082 1 6 . 1 . 1 14 14 LEU HA H 1 4.362 0.04 . 1 . . . . A 14 LEU HA . 31082 1 7 . 1 . 1 14 14 LEU HG H 1 1.546 0.04 . 1 . . . . A 14 LEU HG . 31082 1 8 . 1 . 1 14 14 LEU HD11 H 1 0.880 0.04 . 2 . . . . A 14 LEU HD11 . 31082 1 9 . 1 . 1 14 14 LEU HD12 H 1 0.880 0.04 . 2 . . . . A 14 LEU HD12 . 31082 1 10 . 1 . 1 14 14 LEU HD13 H 1 0.880 0.04 . 2 . . . . A 14 LEU HD13 . 31082 1 11 . 1 . 1 14 14 LEU HD21 H 1 0.837 0.04 . 2 . . . . A 14 LEU HD21 . 31082 1 12 . 1 . 1 14 14 LEU HD22 H 1 0.837 0.04 . 2 . . . . A 14 LEU HD22 . 31082 1 13 . 1 . 1 14 14 LEU HD23 H 1 0.837 0.04 . 2 . . . . A 14 LEU HD23 . 31082 1 14 . 1 . 1 14 14 LEU C C 13 177.127 0.40 . 1 . . . . A 14 LEU C . 31082 1 15 . 1 . 1 14 14 LEU CA C 13 55.014 0.40 . 1 . . . . A 14 LEU CA . 31082 1 16 . 1 . 1 14 14 LEU CG C 13 27.104 0.40 . 1 . . . . A 14 LEU CG . 31082 1 17 . 1 . 1 14 14 LEU CD1 C 13 24.924 0.40 . 2 . . . . A 14 LEU CD1 . 31082 1 18 . 1 . 1 14 14 LEU CD2 C 13 23.594 0.40 . 2 . . . . A 14 LEU CD2 . 31082 1 19 . 1 . 1 14 14 LEU N N 15 121.661 0.40 . 1 . . . . A 14 LEU N . 31082 1 20 . 1 . 1 15 15 VAL H H 1 8.218 0.04 . 1 . . . . A 15 VAL H . 31082 1 21 . 1 . 1 15 15 VAL N N 15 123.325 0.40 . 1 . . . . A 15 VAL N . 31082 1 22 . 1 . 1 16 16 PRO HA H 1 4.391 0.04 . 1 . . . . A 16 PRO HA . 31082 1 23 . 1 . 1 16 16 PRO HB2 H 1 2.279 0.04 . 2 . . . . A 16 PRO HB2 . 31082 1 24 . 1 . 1 16 16 PRO HB3 H 1 1.876 0.04 . 2 . . . . A 16 PRO HB3 . 31082 1 25 . 1 . 1 16 16 PRO HG2 H 1 2.020 0.04 . 2 . . . . A 16 PRO HG2 . 31082 1 26 . 1 . 1 16 16 PRO HG3 H 1 1.946 0.04 . 2 . . . . A 16 PRO HG3 . 31082 1 27 . 1 . 1 16 16 PRO HD2 H 1 3.638 0.04 . 2 . . . . A 16 PRO HD2 . 31082 1 28 . 1 . 1 16 16 PRO HD3 H 1 3.873 0.04 . 2 . . . . A 16 PRO HD3 . 31082 1 29 . 1 . 1 16 16 PRO C C 13 176.883 0.40 . 1 . . . . A 16 PRO C . 31082 1 30 . 1 . 1 16 16 PRO CA C 13 62.990 0.40 . 1 . . . . A 16 PRO CA . 31082 1 31 . 1 . 1 16 16 PRO CB C 13 32.167 0.40 . 1 . . . . A 16 PRO CB . 31082 1 32 . 1 . 1 16 16 PRO CG C 13 27.467 0.40 . 1 . . . . A 16 PRO CG . 31082 1 33 . 1 . 1 16 16 PRO CD C 13 51.075 0.40 . 1 . . . . A 16 PRO CD . 31082 1 34 . 1 . 1 17 17 ARG H H 1 8.523 0.04 . 1 . . . . A 17 ARG H . 31082 1 35 . 1 . 1 17 17 ARG N N 15 122.159 0.40 . 1 . . . . A 17 ARG N . 31082 1 36 . 1 . 1 22 22 THR HA H 1 4.552 0.04 . 1 . . . . A 22 THR HA . 31082 1 37 . 1 . 1 22 22 THR HB H 1 3.812 0.04 . 1 . . . . A 22 THR HB . 31082 1 38 . 1 . 1 22 22 THR HG21 H 1 0.994 0.04 . 1 . . . . A 22 THR HG21 . 31082 1 39 . 1 . 1 22 22 THR HG22 H 1 0.994 0.04 . 1 . . . . A 22 THR HG22 . 31082 1 40 . 1 . 1 22 22 THR HG23 H 1 0.994 0.04 . 1 . . . . A 22 THR HG23 . 31082 1 41 . 1 . 1 22 22 THR C C 13 173.177 0.40 . 1 . . . . A 22 THR C . 31082 1 42 . 1 . 1 22 22 THR CA C 13 62.591 0.40 . 1 . . . . A 22 THR CA . 31082 1 43 . 1 . 1 22 22 THR CB C 13 70.997 0.40 . 1 . . . . A 22 THR CB . 31082 1 44 . 1 . 1 22 22 THR CG2 C 13 21.288 0.40 . 1 . . . . A 22 THR CG2 . 31082 1 45 . 1 . 1 23 23 GLN H H 1 8.963 0.04 . 1 . . . . A 23 GLN H . 31082 1 46 . 1 . 1 23 23 GLN HA H 1 5.322 0.04 . 1 . . . . A 23 GLN HA . 31082 1 47 . 1 . 1 23 23 GLN HB2 H 1 1.799 0.04 . 2 . . . . A 23 GLN HB2 . 31082 1 48 . 1 . 1 23 23 GLN HB3 H 1 1.504 0.04 . 2 . . . . A 23 GLN HB3 . 31082 1 49 . 1 . 1 23 23 GLN HG2 H 1 2.193 0.04 . 2 . . . . A 23 GLN HG2 . 31082 1 50 . 1 . 1 23 23 GLN HG3 H 1 2.116 0.04 . 2 . . . . A 23 GLN HG3 . 31082 1 51 . 1 . 1 23 23 GLN C C 13 174.949 0.40 . 1 . . . . A 23 GLN C . 31082 1 52 . 1 . 1 23 23 GLN CA C 13 54.643 0.40 . 1 . . . . A 23 GLN CA . 31082 1 53 . 1 . 1 23 23 GLN CB C 13 31.498 0.40 . 1 . . . . A 23 GLN CB . 31082 1 54 . 1 . 1 23 23 GLN CG C 13 34.146 0.40 . 1 . . . . A 23 GLN CG . 31082 1 55 . 1 . 1 23 23 GLN N N 15 124.997 0.40 . 1 . . . . A 23 GLN N . 31082 1 56 . 1 . 1 24 24 VAL H H 1 9.319 0.04 . 1 . . . . A 24 VAL H . 31082 1 57 . 1 . 1 24 24 VAL HA H 1 4.906 0.04 . 1 . . . . A 24 VAL HA . 31082 1 58 . 1 . 1 24 24 VAL HB H 1 2.229 0.04 . 1 . . . . A 24 VAL HB . 31082 1 59 . 1 . 1 24 24 VAL HG11 H 1 0.978 0.04 . 2 . . . . A 24 VAL HG11 . 31082 1 60 . 1 . 1 24 24 VAL HG12 H 1 0.978 0.04 . 2 . . . . A 24 VAL HG12 . 31082 1 61 . 1 . 1 24 24 VAL HG13 H 1 0.978 0.04 . 2 . . . . A 24 VAL HG13 . 31082 1 62 . 1 . 1 24 24 VAL HG21 H 1 0.904 0.04 . 2 . . . . A 24 VAL HG21 . 31082 1 63 . 1 . 1 24 24 VAL HG22 H 1 0.904 0.04 . 2 . . . . A 24 VAL HG22 . 31082 1 64 . 1 . 1 24 24 VAL HG23 H 1 0.904 0.04 . 2 . . . . A 24 VAL HG23 . 31082 1 65 . 1 . 1 24 24 VAL C C 13 174.376 0.40 . 1 . . . . A 24 VAL C . 31082 1 66 . 1 . 1 24 24 VAL CA C 13 60.832 0.40 . 1 . . . . A 24 VAL CA . 31082 1 67 . 1 . 1 24 24 VAL CB C 13 34.412 0.40 . 1 . . . . A 24 VAL CB . 31082 1 68 . 1 . 1 24 24 VAL CG1 C 13 22.559 0.40 . 2 . . . . A 24 VAL CG1 . 31082 1 69 . 1 . 1 24 24 VAL CG2 C 13 21.414 0.40 . 2 . . . . A 24 VAL CG2 . 31082 1 70 . 1 . 1 24 24 VAL N N 15 121.326 0.40 . 1 . . . . A 24 VAL N . 31082 1 71 . 1 . 1 25 25 HIS H H 1 9.330 0.04 . 1 . . . . A 25 HIS H . 31082 1 72 . 1 . 1 25 25 HIS HA H 1 5.523 0.04 . 1 . . . . A 25 HIS HA . 31082 1 73 . 1 . 1 25 25 HIS HB2 H 1 3.154 0.04 . 2 . . . . A 25 HIS HB2 . 31082 1 74 . 1 . 1 25 25 HIS HB3 H 1 2.948 0.04 . 2 . . . . A 25 HIS HB3 . 31082 1 75 . 1 . 1 25 25 HIS HD2 H 1 6.469 0.04 . 2 . . . . A 25 HIS HD2 . 31082 1 76 . 1 . 1 25 25 HIS C C 13 174.385 0.40 . 1 . . . . A 25 HIS C . 31082 1 77 . 1 . 1 25 25 HIS CA C 13 54.430 0.40 . 1 . . . . A 25 HIS CA . 31082 1 78 . 1 . 1 25 25 HIS CB C 13 30.287 0.40 . 1 . . . . A 25 HIS CB . 31082 1 79 . 1 . 1 25 25 HIS CD2 C 13 121.552 0.40 . 1 . . . . A 25 HIS CD2 . 31082 1 80 . 1 . 1 25 25 HIS N N 15 128.025 0.40 . 1 . . . . A 25 HIS N . 31082 1 81 . 1 . 1 26 26 VAL H H 1 9.122 0.04 . 1 . . . . A 26 VAL H . 31082 1 82 . 1 . 1 26 26 VAL HA H 1 4.541 0.04 . 1 . . . . A 26 VAL HA . 31082 1 83 . 1 . 1 26 26 VAL HB H 1 2.291 0.04 . 1 . . . . A 26 VAL HB . 31082 1 84 . 1 . 1 26 26 VAL HG11 H 1 0.921 0.04 . 2 . . . . A 26 VAL HG11 . 31082 1 85 . 1 . 1 26 26 VAL HG12 H 1 0.921 0.04 . 2 . . . . A 26 VAL HG12 . 31082 1 86 . 1 . 1 26 26 VAL HG13 H 1 0.921 0.04 . 2 . . . . A 26 VAL HG13 . 31082 1 87 . 1 . 1 26 26 VAL HG21 H 1 1.026 0.04 . 2 . . . . A 26 VAL HG21 . 31082 1 88 . 1 . 1 26 26 VAL HG22 H 1 1.026 0.04 . 2 . . . . A 26 VAL HG22 . 31082 1 89 . 1 . 1 26 26 VAL HG23 H 1 1.026 0.04 . 2 . . . . A 26 VAL HG23 . 31082 1 90 . 1 . 1 26 26 VAL C C 13 174.877 0.40 . 1 . . . . A 26 VAL C . 31082 1 91 . 1 . 1 26 26 VAL CA C 13 61.093 0.40 . 1 . . . . A 26 VAL CA . 31082 1 92 . 1 . 1 26 26 VAL CB C 13 34.036 0.40 . 1 . . . . A 26 VAL CB . 31082 1 93 . 1 . 1 26 26 VAL CG1 C 13 21.220 0.40 . 2 . . . . A 26 VAL CG1 . 31082 1 94 . 1 . 1 26 26 VAL CG2 C 13 20.616 0.40 . 2 . . . . A 26 VAL CG2 . 31082 1 95 . 1 . 1 26 26 VAL N N 15 122.949 0.40 . 1 . . . . A 26 VAL N . 31082 1 96 . 1 . 1 27 27 ASP H H 1 9.936 0.04 . 1 . . . . A 27 ASP H . 31082 1 97 . 1 . 1 27 27 ASP HA H 1 4.386 0.04 . 1 . . . . A 27 ASP HA . 31082 1 98 . 1 . 1 27 27 ASP HB2 H 1 3.037 0.04 . 2 . . . . A 27 ASP HB2 . 31082 1 99 . 1 . 1 27 27 ASP HB3 H 1 2.698 0.04 . 2 . . . . A 27 ASP HB3 . 31082 1 100 . 1 . 1 27 27 ASP C C 13 175.469 0.40 . 1 . . . . A 27 ASP C . 31082 1 101 . 1 . 1 27 27 ASP CA C 13 55.765 0.40 . 1 . . . . A 27 ASP CA . 31082 1 102 . 1 . 1 27 27 ASP CB C 13 39.969 0.40 . 1 . . . . A 27 ASP CB . 31082 1 103 . 1 . 1 27 27 ASP N N 15 129.315 0.40 . 1 . . . . A 27 ASP N . 31082 1 104 . 1 . 1 28 28 GLY H H 1 8.692 0.04 . 1 . . . . A 28 GLY H . 31082 1 105 . 1 . 1 28 28 GLY HA2 H 1 4.207 0.04 . 2 . . . . A 28 GLY HA2 . 31082 1 106 . 1 . 1 28 28 GLY HA3 H 1 3.705 0.04 . 2 . . . . A 28 GLY HA3 . 31082 1 107 . 1 . 1 28 28 GLY C C 13 174.010 0.40 . 1 . . . . A 28 GLY C . 31082 1 108 . 1 . 1 28 28 GLY CA C 13 45.589 0.40 . 1 . . . . A 28 GLY CA . 31082 1 109 . 1 . 1 28 28 GLY N N 15 103.574 0.40 . 1 . . . . A 28 GLY N . 31082 1 110 . 1 . 1 29 29 VAL H H 1 8.084 0.04 . 1 . . . . A 29 VAL H . 31082 1 111 . 1 . 1 29 29 VAL HA H 1 4.160 0.04 . 1 . . . . A 29 VAL HA . 31082 1 112 . 1 . 1 29 29 VAL HB H 1 2.037 0.04 . 1 . . . . A 29 VAL HB . 31082 1 113 . 1 . 1 29 29 VAL HG11 H 1 0.898 0.04 . 2 . . . . A 29 VAL HG11 . 31082 1 114 . 1 . 1 29 29 VAL HG12 H 1 0.898 0.04 . 2 . . . . A 29 VAL HG12 . 31082 1 115 . 1 . 1 29 29 VAL HG13 H 1 0.898 0.04 . 2 . . . . A 29 VAL HG13 . 31082 1 116 . 1 . 1 29 29 VAL HG21 H 1 0.427 0.04 . 2 . . . . A 29 VAL HG21 . 31082 1 117 . 1 . 1 29 29 VAL HG22 H 1 0.427 0.04 . 2 . . . . A 29 VAL HG22 . 31082 1 118 . 1 . 1 29 29 VAL HG23 H 1 0.427 0.04 . 2 . . . . A 29 VAL HG23 . 31082 1 119 . 1 . 1 29 29 VAL C C 13 174.506 0.40 . 1 . . . . A 29 VAL C . 31082 1 120 . 1 . 1 29 29 VAL CA C 13 61.395 0.40 . 1 . . . . A 29 VAL CA . 31082 1 121 . 1 . 1 29 29 VAL CB C 13 33.947 0.40 . 1 . . . . A 29 VAL CB . 31082 1 122 . 1 . 1 29 29 VAL CG1 C 13 20.999 0.40 . 2 . . . . A 29 VAL CG1 . 31082 1 123 . 1 . 1 29 29 VAL CG2 C 13 21.108 0.40 . 2 . . . . A 29 VAL CG2 . 31082 1 124 . 1 . 1 29 29 VAL N N 15 123.565 0.40 . 1 . . . . A 29 VAL N . 31082 1 125 . 1 . 1 30 30 THR H H 1 8.274 0.04 . 1 . . . . A 30 THR H . 31082 1 126 . 1 . 1 30 30 THR HA H 1 4.736 0.04 . 1 . . . . A 30 THR HA . 31082 1 127 . 1 . 1 30 30 THR HB H 1 3.741 0.04 . 1 . . . . A 30 THR HB . 31082 1 128 . 1 . 1 30 30 THR HG21 H 1 0.752 0.04 . 1 . . . . A 30 THR HG21 . 31082 1 129 . 1 . 1 30 30 THR HG22 H 1 0.752 0.04 . 1 . . . . A 30 THR HG22 . 31082 1 130 . 1 . 1 30 30 THR HG23 H 1 0.752 0.04 . 1 . . . . A 30 THR HG23 . 31082 1 131 . 1 . 1 30 30 THR C C 13 173.374 0.40 . 1 . . . . A 30 THR C . 31082 1 132 . 1 . 1 30 30 THR CA C 13 61.983 0.40 . 1 . . . . A 30 THR CA . 31082 1 133 . 1 . 1 30 30 THR CB C 13 69.548 0.40 . 1 . . . . A 30 THR CB . 31082 1 134 . 1 . 1 30 30 THR CG2 C 13 22.111 0.40 . 1 . . . . A 30 THR CG2 . 31082 1 135 . 1 . 1 30 30 THR N N 15 121.442 0.40 . 1 . . . . A 30 THR N . 31082 1 136 . 1 . 1 31 31 TYR H H 1 9.458 0.04 . 1 . . . . A 31 TYR H . 31082 1 137 . 1 . 1 31 31 TYR HA H 1 4.432 0.04 . 1 . . . . A 31 TYR HA . 31082 1 138 . 1 . 1 31 31 TYR HB2 H 1 2.664 0.04 . 2 . . . . A 31 TYR HB2 . 31082 1 139 . 1 . 1 31 31 TYR HB3 H 1 2.458 0.04 . 2 . . . . A 31 TYR HB3 . 31082 1 140 . 1 . 1 31 31 TYR HD1 H 1 7.038 0.04 . 3 . . . . A 31 TYR HD1 . 31082 1 141 . 1 . 1 31 31 TYR HD2 H 1 7.038 0.04 . 3 . . . . A 31 TYR HD2 . 31082 1 142 . 1 . 1 31 31 TYR HE1 H 1 6.795 0.04 . 3 . . . . A 31 TYR HE1 . 31082 1 143 . 1 . 1 31 31 TYR HE2 H 1 6.795 0.04 . 3 . . . . A 31 TYR HE2 . 31082 1 144 . 1 . 1 31 31 TYR C C 13 174.725 0.40 . 1 . . . . A 31 TYR C . 31082 1 145 . 1 . 1 31 31 TYR CA C 13 56.581 0.40 . 1 . . . . A 31 TYR CA . 31082 1 146 . 1 . 1 31 31 TYR CB C 13 41.023 0.40 . 1 . . . . A 31 TYR CB . 31082 1 147 . 1 . 1 31 31 TYR CD1 C 13 133.842 0.40 . 3 . . . . A 31 TYR CD1 . 31082 1 148 . 1 . 1 31 31 TYR CD2 C 13 133.842 0.40 . 3 . . . . A 31 TYR CD2 . 31082 1 149 . 1 . 1 31 31 TYR CE1 C 13 117.826 0.40 . 3 . . . . A 31 TYR CE1 . 31082 1 150 . 1 . 1 31 31 TYR CE2 C 13 117.826 0.40 . 3 . . . . A 31 TYR CE2 . 31082 1 151 . 1 . 1 31 31 TYR N N 15 129.122 0.40 . 1 . . . . A 31 TYR N . 31082 1 152 . 1 . 1 32 32 THR H H 1 8.380 0.04 . 1 . . . . A 32 THR H . 31082 1 153 . 1 . 1 32 32 THR HA H 1 4.710 0.04 . 1 . . . . A 32 THR HA . 31082 1 154 . 1 . 1 32 32 THR HB H 1 3.721 0.04 . 1 . . . . A 32 THR HB . 31082 1 155 . 1 . 1 32 32 THR HG21 H 1 1.017 0.04 . 1 . . . . A 32 THR HG21 . 31082 1 156 . 1 . 1 32 32 THR HG22 H 1 1.017 0.04 . 1 . . . . A 32 THR HG22 . 31082 1 157 . 1 . 1 32 32 THR HG23 H 1 1.017 0.04 . 1 . . . . A 32 THR HG23 . 31082 1 158 . 1 . 1 32 32 THR C C 13 172.953 0.40 . 1 . . . . A 32 THR C . 31082 1 159 . 1 . 1 32 32 THR CA C 13 62.383 0.40 . 1 . . . . A 32 THR CA . 31082 1 160 . 1 . 1 32 32 THR CB C 13 70.275 0.40 . 1 . . . . A 32 THR CB . 31082 1 161 . 1 . 1 32 32 THR CG2 C 13 22.177 0.40 . 1 . . . . A 32 THR CG2 . 31082 1 162 . 1 . 1 32 32 THR N N 15 117.827 0.40 . 1 . . . . A 32 THR N . 31082 1 163 . 1 . 1 33 33 PHE H H 1 8.686 0.04 . 1 . . . . A 33 PHE H . 31082 1 164 . 1 . 1 33 33 PHE HA H 1 4.656 0.04 . 1 . . . . A 33 PHE HA . 31082 1 165 . 1 . 1 33 33 PHE HB2 H 1 3.251 0.04 . 2 . . . . A 33 PHE HB2 . 31082 1 166 . 1 . 1 33 33 PHE HB3 H 1 2.631 0.04 . 2 . . . . A 33 PHE HB3 . 31082 1 167 . 1 . 1 33 33 PHE HD1 H 1 7.100 0.04 . 3 . . . . A 33 PHE HD1 . 31082 1 168 . 1 . 1 33 33 PHE HD2 H 1 7.100 0.04 . 3 . . . . A 33 PHE HD2 . 31082 1 169 . 1 . 1 33 33 PHE HE1 H 1 6.790 0.04 . 3 . . . . A 33 PHE HE1 . 31082 1 170 . 1 . 1 33 33 PHE HE2 H 1 6.790 0.04 . 3 . . . . A 33 PHE HE2 . 31082 1 171 . 1 . 1 33 33 PHE C C 13 175.608 0.40 . 1 . . . . A 33 PHE C . 31082 1 172 . 1 . 1 33 33 PHE CA C 13 56.952 0.40 . 1 . . . . A 33 PHE CA . 31082 1 173 . 1 . 1 33 33 PHE CB C 13 43.300 0.40 . 1 . . . . A 33 PHE CB . 31082 1 174 . 1 . 1 33 33 PHE CD1 C 13 131.864 0.40 . 3 . . . . A 33 PHE CD1 . 31082 1 175 . 1 . 1 33 33 PHE CD2 C 13 131.864 0.40 . 3 . . . . A 33 PHE CD2 . 31082 1 176 . 1 . 1 33 33 PHE CE1 C 13 130.700 0.40 . 3 . . . . A 33 PHE CE1 . 31082 1 177 . 1 . 1 33 33 PHE CE2 C 13 130.700 0.40 . 3 . . . . A 33 PHE CE2 . 31082 1 178 . 1 . 1 33 33 PHE N N 15 122.915 0.40 . 1 . . . . A 33 PHE N . 31082 1 179 . 1 . 1 34 34 SER H H 1 9.128 0.04 . 1 . . . . A 34 SER H . 31082 1 180 . 1 . 1 34 34 SER HA H 1 4.511 0.04 . 1 . . . . A 34 SER HA . 31082 1 181 . 1 . 1 34 34 SER HB2 H 1 4.034 0.04 . 2 . . . . A 34 SER HB2 . 31082 1 182 . 1 . 1 34 34 SER HB3 H 1 3.903 0.04 . 2 . . . . A 34 SER HB3 . 31082 1 183 . 1 . 1 34 34 SER C C 13 173.515 0.40 . 1 . . . . A 34 SER C . 31082 1 184 . 1 . 1 34 34 SER CA C 13 59.981 0.40 . 1 . . . . A 34 SER CA . 31082 1 185 . 1 . 1 34 34 SER CB C 13 63.764 0.40 . 1 . . . . A 34 SER CB . 31082 1 186 . 1 . 1 34 34 SER N N 15 116.991 0.40 . 1 . . . . A 34 SER N . 31082 1 187 . 1 . 1 35 35 ASN H H 1 7.803 0.04 . 1 . . . . A 35 ASN H . 31082 1 188 . 1 . 1 35 35 ASN HA H 1 5.232 0.04 . 1 . . . . A 35 ASN HA . 31082 1 189 . 1 . 1 35 35 ASN HB2 H 1 2.986 0.04 . 2 . . . . A 35 ASN HB2 . 31082 1 190 . 1 . 1 35 35 ASN HB3 H 1 2.914 0.04 . 2 . . . . A 35 ASN HB3 . 31082 1 191 . 1 . 1 35 35 ASN CA C 13 50.756 0.40 . 1 . . . . A 35 ASN CA . 31082 1 192 . 1 . 1 35 35 ASN CB C 13 40.025 0.40 . 1 . . . . A 35 ASN CB . 31082 1 193 . 1 . 1 35 35 ASN N N 15 116.990 0.40 . 1 . . . . A 35 ASN N . 31082 1 194 . 1 . 1 36 36 PRO HA H 1 4.200 0.04 . 1 . . . . A 36 PRO HA . 31082 1 195 . 1 . 1 36 36 PRO HB2 H 1 2.342 0.04 . 2 . . . . A 36 PRO HB2 . 31082 1 196 . 1 . 1 36 36 PRO HB3 H 1 1.940 0.04 . 2 . . . . A 36 PRO HB3 . 31082 1 197 . 1 . 1 36 36 PRO HG2 H 1 2.126 0.04 . 2 . . . . A 36 PRO HG2 . 31082 1 198 . 1 . 1 36 36 PRO HG3 H 1 2.009 0.04 . 2 . . . . A 36 PRO HG3 . 31082 1 199 . 1 . 1 36 36 PRO HD2 H 1 3.968 0.04 . 2 . . . . A 36 PRO HD2 . 31082 1 200 . 1 . 1 36 36 PRO HD3 H 1 3.968 0.04 . 2 . . . . A 36 PRO HD3 . 31082 1 201 . 1 . 1 36 36 PRO C C 13 178.351 0.40 . 1 . . . . A 36 PRO C . 31082 1 202 . 1 . 1 36 36 PRO CA C 13 64.701 0.40 . 1 . . . . A 36 PRO CA . 31082 1 203 . 1 . 1 36 36 PRO CB C 13 32.237 0.40 . 1 . . . . A 36 PRO CB . 31082 1 204 . 1 . 1 36 36 PRO CG C 13 27.384 0.40 . 1 . . . . A 36 PRO CG . 31082 1 205 . 1 . 1 36 36 PRO CD C 13 51.210 0.40 . 1 . . . . A 36 PRO CD . 31082 1 206 . 1 . 1 37 37 GLU H H 1 8.226 0.04 . 1 . . . . A 37 GLU H . 31082 1 207 . 1 . 1 37 37 GLU HA H 1 3.974 0.04 . 1 . . . . A 37 GLU HA . 31082 1 208 . 1 . 1 37 37 GLU HB2 H 1 2.141 0.04 . 2 . . . . A 37 GLU HB2 . 31082 1 209 . 1 . 1 37 37 GLU HB3 H 1 1.987 0.04 . 2 . . . . A 37 GLU HB3 . 31082 1 210 . 1 . 1 37 37 GLU HG2 H 1 2.339 0.04 . 2 . . . . A 37 GLU HG2 . 31082 1 211 . 1 . 1 37 37 GLU HG3 H 1 2.301 0.04 . 2 . . . . A 37 GLU HG3 . 31082 1 212 . 1 . 1 37 37 GLU C C 13 179.865 0.40 . 1 . . . . A 37 GLU C . 31082 1 213 . 1 . 1 37 37 GLU CA C 13 59.784 0.40 . 1 . . . . A 37 GLU CA . 31082 1 214 . 1 . 1 37 37 GLU CB C 13 28.538 0.40 . 1 . . . . A 37 GLU CB . 31082 1 215 . 1 . 1 37 37 GLU CG C 13 36.627 0.40 . 1 . . . . A 37 GLU CG . 31082 1 216 . 1 . 1 37 37 GLU N N 15 118.764 0.40 . 1 . . . . A 37 GLU N . 31082 1 217 . 1 . 1 38 38 GLU H H 1 7.922 0.04 . 1 . . . . A 38 GLU H . 31082 1 218 . 1 . 1 38 38 GLU HA H 1 3.846 0.04 . 1 . . . . A 38 GLU HA . 31082 1 219 . 1 . 1 38 38 GLU HB2 H 1 2.090 0.04 . 2 . . . . A 38 GLU HB2 . 31082 1 220 . 1 . 1 38 38 GLU HB3 H 1 2.090 0.04 . 2 . . . . A 38 GLU HB3 . 31082 1 221 . 1 . 1 38 38 GLU HG2 H 1 2.448 0.04 . 2 . . . . A 38 GLU HG2 . 31082 1 222 . 1 . 1 38 38 GLU HG3 H 1 2.295 0.04 . 2 . . . . A 38 GLU HG3 . 31082 1 223 . 1 . 1 38 38 GLU C C 13 178.677 0.40 . 1 . . . . A 38 GLU C . 31082 1 224 . 1 . 1 38 38 GLU CA C 13 58.655 0.40 . 1 . . . . A 38 GLU CA . 31082 1 225 . 1 . 1 38 38 GLU CB C 13 29.956 0.40 . 1 . . . . A 38 GLU CB . 31082 1 226 . 1 . 1 38 38 GLU CG C 13 36.748 0.40 . 1 . . . . A 38 GLU CG . 31082 1 227 . 1 . 1 38 38 GLU N N 15 120.314 0.40 . 1 . . . . A 38 GLU N . 31082 1 228 . 1 . 1 39 39 ALA H H 1 6.869 0.04 . 1 . . . . A 39 ALA H . 31082 1 229 . 1 . 1 39 39 ALA HA H 1 2.403 0.04 . 1 . . . . A 39 ALA HA . 31082 1 230 . 1 . 1 39 39 ALA HB1 H 1 1.025 0.04 . 1 . . . . A 39 ALA HB1 . 31082 1 231 . 1 . 1 39 39 ALA HB2 H 1 1.025 0.04 . 1 . . . . A 39 ALA HB2 . 31082 1 232 . 1 . 1 39 39 ALA HB3 H 1 1.025 0.04 . 1 . . . . A 39 ALA HB3 . 31082 1 233 . 1 . 1 39 39 ALA C C 13 177.932 0.40 . 1 . . . . A 39 ALA C . 31082 1 234 . 1 . 1 39 39 ALA CA C 13 54.203 0.40 . 1 . . . . A 39 ALA CA . 31082 1 235 . 1 . 1 39 39 ALA CB C 13 18.873 0.40 . 1 . . . . A 39 ALA CB . 31082 1 236 . 1 . 1 39 39 ALA N N 15 121.385 0.40 . 1 . . . . A 39 ALA N . 31082 1 237 . 1 . 1 40 40 LYS H H 1 7.739 0.04 . 1 . . . . A 40 LYS H . 31082 1 238 . 1 . 1 40 40 LYS HA H 1 3.085 0.04 . 1 . . . . A 40 LYS HA . 31082 1 239 . 1 . 1 40 40 LYS HB2 H 1 1.812 0.04 . 2 . . . . A 40 LYS HB2 . 31082 1 240 . 1 . 1 40 40 LYS HB3 H 1 1.681 0.04 . 2 . . . . A 40 LYS HB3 . 31082 1 241 . 1 . 1 40 40 LYS HG2 H 1 1.476 0.04 . 2 . . . . A 40 LYS HG2 . 31082 1 242 . 1 . 1 40 40 LYS HG3 H 1 1.181 0.04 . 2 . . . . A 40 LYS HG3 . 31082 1 243 . 1 . 1 40 40 LYS HD2 H 1 1.677 0.04 . 2 . . . . A 40 LYS HD2 . 31082 1 244 . 1 . 1 40 40 LYS HD3 H 1 1.677 0.04 . 2 . . . . A 40 LYS HD3 . 31082 1 245 . 1 . 1 40 40 LYS HE2 H 1 2.954 0.04 . 2 . . . . A 40 LYS HE2 . 31082 1 246 . 1 . 1 40 40 LYS HE3 H 1 2.954 0.04 . 2 . . . . A 40 LYS HE3 . 31082 1 247 . 1 . 1 40 40 LYS C C 13 177.454 0.40 . 1 . . . . A 40 LYS C . 31082 1 248 . 1 . 1 40 40 LYS CA C 13 59.823 0.40 . 1 . . . . A 40 LYS CA . 31082 1 249 . 1 . 1 40 40 LYS CB C 13 32.325 0.40 . 1 . . . . A 40 LYS CB . 31082 1 250 . 1 . 1 40 40 LYS CG C 13 25.951 0.40 . 1 . . . . A 40 LYS CG . 31082 1 251 . 1 . 1 40 40 LYS CD C 13 29.619 0.40 . 1 . . . . A 40 LYS CD . 31082 1 252 . 1 . 1 40 40 LYS CE C 13 41.993 0.40 . 1 . . . . A 40 LYS CE . 31082 1 253 . 1 . 1 40 40 LYS N N 15 117.022 0.40 . 1 . . . . A 40 LYS N . 31082 1 254 . 1 . 1 41 41 LYS H H 1 7.382 0.04 . 1 . . . . A 41 LYS H . 31082 1 255 . 1 . 1 41 41 LYS HA H 1 3.985 0.04 . 1 . . . . A 41 LYS HA . 31082 1 256 . 1 . 1 41 41 LYS HB2 H 1 1.787 0.04 . 2 . . . . A 41 LYS HB2 . 31082 1 257 . 1 . 1 41 41 LYS HB3 H 1 1.787 0.04 . 2 . . . . A 41 LYS HB3 . 31082 1 258 . 1 . 1 41 41 LYS HG2 H 1 1.563 0.04 . 2 . . . . A 41 LYS HG2 . 31082 1 259 . 1 . 1 41 41 LYS HG3 H 1 1.416 0.04 . 2 . . . . A 41 LYS HG3 . 31082 1 260 . 1 . 1 41 41 LYS HD2 H 1 1.667 0.04 . 2 . . . . A 41 LYS HD2 . 31082 1 261 . 1 . 1 41 41 LYS HD3 H 1 1.667 0.04 . 2 . . . . A 41 LYS HD3 . 31082 1 262 . 1 . 1 41 41 LYS HE2 H 1 2.968 0.04 . 2 . . . . A 41 LYS HE2 . 31082 1 263 . 1 . 1 41 41 LYS HE3 H 1 2.968 0.04 . 2 . . . . A 41 LYS HE3 . 31082 1 264 . 1 . 1 41 41 LYS C C 13 178.980 0.40 . 1 . . . . A 41 LYS C . 31082 1 265 . 1 . 1 41 41 LYS CA C 13 59.450 0.40 . 1 . . . . A 41 LYS CA . 31082 1 266 . 1 . 1 41 41 LYS CB C 13 32.400 0.40 . 1 . . . . A 41 LYS CB . 31082 1 267 . 1 . 1 41 41 LYS CG C 13 25.193 0.40 . 1 . . . . A 41 LYS CG . 31082 1 268 . 1 . 1 41 41 LYS CD C 13 29.340 0.40 . 1 . . . . A 41 LYS CD . 31082 1 269 . 1 . 1 41 41 LYS CE C 13 41.937 0.40 . 1 . . . . A 41 LYS CE . 31082 1 270 . 1 . 1 41 41 LYS N N 15 118.551 0.40 . 1 . . . . A 41 LYS N . 31082 1 271 . 1 . 1 42 42 PHE H H 1 7.397 0.04 . 1 . . . . A 42 PHE H . 31082 1 272 . 1 . 1 42 42 PHE HA H 1 4.169 0.04 . 1 . . . . A 42 PHE HA . 31082 1 273 . 1 . 1 42 42 PHE HB2 H 1 2.807 0.04 . 2 . . . . A 42 PHE HB2 . 31082 1 274 . 1 . 1 42 42 PHE HB3 H 1 2.411 0.04 . 2 . . . . A 42 PHE HB3 . 31082 1 275 . 1 . 1 42 42 PHE HD1 H 1 6.962 0.04 . 3 . . . . A 42 PHE HD1 . 31082 1 276 . 1 . 1 42 42 PHE HD2 H 1 6.962 0.04 . 3 . . . . A 42 PHE HD2 . 31082 1 277 . 1 . 1 42 42 PHE HE1 H 1 6.790 0.04 . 3 . . . . A 42 PHE HE1 . 31082 1 278 . 1 . 1 42 42 PHE HE2 H 1 6.790 0.04 . 3 . . . . A 42 PHE HE2 . 31082 1 279 . 1 . 1 42 42 PHE C C 13 176.774 0.40 . 1 . . . . A 42 PHE C . 31082 1 280 . 1 . 1 42 42 PHE CA C 13 60.658 0.40 . 1 . . . . A 42 PHE CA . 31082 1 281 . 1 . 1 42 42 PHE CB C 13 39.541 0.40 . 1 . . . . A 42 PHE CB . 31082 1 282 . 1 . 1 42 42 PHE CD1 C 13 131.669 0.40 . 3 . . . . A 42 PHE CD1 . 31082 1 283 . 1 . 1 42 42 PHE CD2 C 13 131.669 0.40 . 3 . . . . A 42 PHE CD2 . 31082 1 284 . 1 . 1 42 42 PHE CE1 C 13 130.700 0.40 . 3 . . . . A 42 PHE CE1 . 31082 1 285 . 1 . 1 42 42 PHE CE2 C 13 130.700 0.40 . 3 . . . . A 42 PHE CE2 . 31082 1 286 . 1 . 1 42 42 PHE N N 15 120.216 0.40 . 1 . . . . A 42 PHE N . 31082 1 287 . 1 . 1 43 43 ALA H H 1 8.323 0.04 . 1 . . . . A 43 ALA H . 31082 1 288 . 1 . 1 43 43 ALA HA H 1 3.229 0.04 . 1 . . . . A 43 ALA HA . 31082 1 289 . 1 . 1 43 43 ALA HB1 H 1 0.444 0.04 . 1 . . . . A 43 ALA HB1 . 31082 1 290 . 1 . 1 43 43 ALA HB2 H 1 0.444 0.04 . 1 . . . . A 43 ALA HB2 . 31082 1 291 . 1 . 1 43 43 ALA HB3 H 1 0.444 0.04 . 1 . . . . A 43 ALA HB3 . 31082 1 292 . 1 . 1 43 43 ALA C C 13 178.693 0.40 . 1 . . . . A 43 ALA C . 31082 1 293 . 1 . 1 43 43 ALA CA C 13 55.351 0.40 . 1 . . . . A 43 ALA CA . 31082 1 294 . 1 . 1 43 43 ALA CB C 13 17.323 0.40 . 1 . . . . A 43 ALA CB . 31082 1 295 . 1 . 1 43 43 ALA N N 15 122.120 0.40 . 1 . . . . A 43 ALA N . 31082 1 296 . 1 . 1 44 44 ASP H H 1 8.353 0.04 . 1 . . . . A 44 ASP H . 31082 1 297 . 1 . 1 44 44 ASP HA H 1 4.438 0.04 . 1 . . . . A 44 ASP HA . 31082 1 298 . 1 . 1 44 44 ASP HB2 H 1 2.882 0.04 . 2 . . . . A 44 ASP HB2 . 31082 1 299 . 1 . 1 44 44 ASP HB3 H 1 2.643 0.04 . 2 . . . . A 44 ASP HB3 . 31082 1 300 . 1 . 1 44 44 ASP C C 13 178.961 0.40 . 1 . . . . A 44 ASP C . 31082 1 301 . 1 . 1 44 44 ASP CA C 13 57.200 0.40 . 1 . . . . A 44 ASP CA . 31082 1 302 . 1 . 1 44 44 ASP CB C 13 40.822 0.40 . 1 . . . . A 44 ASP CB . 31082 1 303 . 1 . 1 44 44 ASP N N 15 117.397 0.40 . 1 . . . . A 44 ASP N . 31082 1 304 . 1 . 1 45 45 GLU H H 1 7.679 0.04 . 1 . . . . A 45 GLU H . 31082 1 305 . 1 . 1 45 45 GLU HA H 1 3.949 0.04 . 1 . . . . A 45 GLU HA . 31082 1 306 . 1 . 1 45 45 GLU HB2 H 1 2.075 0.04 . 2 . . . . A 45 GLU HB2 . 31082 1 307 . 1 . 1 45 45 GLU HB3 H 1 1.911 0.04 . 2 . . . . A 45 GLU HB3 . 31082 1 308 . 1 . 1 45 45 GLU HG2 H 1 2.264 0.04 . 2 . . . . A 45 GLU HG2 . 31082 1 309 . 1 . 1 45 45 GLU HG3 H 1 2.222 0.04 . 2 . . . . A 45 GLU HG3 . 31082 1 310 . 1 . 1 45 45 GLU C C 13 179.528 0.40 . 1 . . . . A 45 GLU C . 31082 1 311 . 1 . 1 45 45 GLU CA C 13 59.119 0.40 . 1 . . . . A 45 GLU CA . 31082 1 312 . 1 . 1 45 45 GLU CB C 13 29.014 0.40 . 1 . . . . A 45 GLU CB . 31082 1 313 . 1 . 1 45 45 GLU CG C 13 35.956 0.40 . 1 . . . . A 45 GLU CG . 31082 1 314 . 1 . 1 45 45 GLU N N 15 120.230 0.40 . 1 . . . . A 45 GLU N . 31082 1 315 . 1 . 1 46 46 MET H H 1 8.281 0.04 . 1 . . . . A 46 MET H . 31082 1 316 . 1 . 1 46 46 MET HA H 1 4.192 0.04 . 1 . . . . A 46 MET HA . 31082 1 317 . 1 . 1 46 46 MET HB2 H 1 1.681 0.04 . 2 . . . . A 46 MET HB2 . 31082 1 318 . 1 . 1 46 46 MET HB3 H 1 1.590 0.04 . 2 . . . . A 46 MET HB3 . 31082 1 319 . 1 . 1 46 46 MET HG2 H 1 1.528 0.04 . 2 . . . . A 46 MET HG2 . 31082 1 320 . 1 . 1 46 46 MET HG3 H 1 1.528 0.04 . 2 . . . . A 46 MET HG3 . 31082 1 321 . 1 . 1 46 46 MET C C 13 178.774 0.40 . 1 . . . . A 46 MET C . 31082 1 322 . 1 . 1 46 46 MET CA C 13 56.336 0.40 . 1 . . . . A 46 MET CA . 31082 1 323 . 1 . 1 46 46 MET CB C 13 31.976 0.40 . 1 . . . . A 46 MET CB . 31082 1 324 . 1 . 1 46 46 MET CG C 13 31.832 0.40 . 1 . . . . A 46 MET CG . 31082 1 325 . 1 . 1 46 46 MET N N 15 117.990 0.40 . 1 . . . . A 46 MET N . 31082 1 326 . 1 . 1 47 47 ALA H H 1 8.878 0.04 . 1 . . . . A 47 ALA H . 31082 1 327 . 1 . 1 47 47 ALA HA H 1 3.827 0.04 . 1 . . . . A 47 ALA HA . 31082 1 328 . 1 . 1 47 47 ALA HB1 H 1 1.502 0.04 . 1 . . . . A 47 ALA HB1 . 31082 1 329 . 1 . 1 47 47 ALA HB2 H 1 1.502 0.04 . 1 . . . . A 47 ALA HB2 . 31082 1 330 . 1 . 1 47 47 ALA HB3 H 1 1.502 0.04 . 1 . . . . A 47 ALA HB3 . 31082 1 331 . 1 . 1 47 47 ALA C C 13 179.832 0.40 . 1 . . . . A 47 ALA C . 31082 1 332 . 1 . 1 47 47 ALA CA C 13 55.448 0.40 . 1 . . . . A 47 ALA CA . 31082 1 333 . 1 . 1 47 47 ALA CB C 13 17.977 0.40 . 1 . . . . A 47 ALA CB . 31082 1 334 . 1 . 1 47 47 ALA N N 15 122.733 0.40 . 1 . . . . A 47 ALA N . 31082 1 335 . 1 . 1 48 48 LYS H H 1 7.968 0.04 . 1 . . . . A 48 LYS H . 31082 1 336 . 1 . 1 48 48 LYS HA H 1 4.105 0.04 . 1 . . . . A 48 LYS HA . 31082 1 337 . 1 . 1 48 48 LYS HB2 H 1 1.938 0.04 . 2 . . . . A 48 LYS HB2 . 31082 1 338 . 1 . 1 48 48 LYS HB3 H 1 1.938 0.04 . 2 . . . . A 48 LYS HB3 . 31082 1 339 . 1 . 1 48 48 LYS HG2 H 1 1.436 0.04 . 2 . . . . A 48 LYS HG2 . 31082 1 340 . 1 . 1 48 48 LYS HG3 H 1 1.589 0.04 . 2 . . . . A 48 LYS HG3 . 31082 1 341 . 1 . 1 48 48 LYS HD2 H 1 1.665 0.04 . 2 . . . . A 48 LYS HD2 . 31082 1 342 . 1 . 1 48 48 LYS HD3 H 1 1.665 0.04 . 2 . . . . A 48 LYS HD3 . 31082 1 343 . 1 . 1 48 48 LYS HE2 H 1 2.948 0.04 . 2 . . . . A 48 LYS HE2 . 31082 1 344 . 1 . 1 48 48 LYS HE3 H 1 2.948 0.04 . 2 . . . . A 48 LYS HE3 . 31082 1 345 . 1 . 1 48 48 LYS C C 13 179.860 0.40 . 1 . . . . A 48 LYS C . 31082 1 346 . 1 . 1 48 48 LYS CA C 13 59.293 0.40 . 1 . . . . A 48 LYS CA . 31082 1 347 . 1 . 1 48 48 LYS CB C 13 32.080 0.40 . 1 . . . . A 48 LYS CB . 31082 1 348 . 1 . 1 48 48 LYS CG C 13 25.160 0.40 . 1 . . . . A 48 LYS CG . 31082 1 349 . 1 . 1 48 48 LYS CD C 13 29.241 0.40 . 1 . . . . A 48 LYS CD . 31082 1 350 . 1 . 1 48 48 LYS CE C 13 42.131 0.40 . 1 . . . . A 48 LYS CE . 31082 1 351 . 1 . 1 48 48 LYS N N 15 118.571 0.40 . 1 . . . . A 48 LYS N . 31082 1 352 . 1 . 1 49 49 ARG H H 1 7.802 0.04 . 1 . . . . A 49 ARG H . 31082 1 353 . 1 . 1 49 49 ARG HA H 1 4.074 0.04 . 1 . . . . A 49 ARG HA . 31082 1 354 . 1 . 1 49 49 ARG HB2 H 1 1.941 0.04 . 2 . . . . A 49 ARG HB2 . 31082 1 355 . 1 . 1 49 49 ARG HB3 H 1 1.941 0.04 . 2 . . . . A 49 ARG HB3 . 31082 1 356 . 1 . 1 49 49 ARG HG2 H 1 1.838 0.04 . 2 . . . . A 49 ARG HG2 . 31082 1 357 . 1 . 1 49 49 ARG HG3 H 1 1.674 0.04 . 2 . . . . A 49 ARG HG3 . 31082 1 358 . 1 . 1 49 49 ARG HD2 H 1 3.195 0.04 . 2 . . . . A 49 ARG HD2 . 31082 1 359 . 1 . 1 49 49 ARG HD3 H 1 3.140 0.04 . 2 . . . . A 49 ARG HD3 . 31082 1 360 . 1 . 1 49 49 ARG C C 13 178.059 0.40 . 1 . . . . A 49 ARG C . 31082 1 361 . 1 . 1 49 49 ARG CA C 13 58.833 0.40 . 1 . . . . A 49 ARG CA . 31082 1 362 . 1 . 1 49 49 ARG CB C 13 30.453 0.40 . 1 . . . . A 49 ARG CB . 31082 1 363 . 1 . 1 49 49 ARG CG C 13 27.168 0.40 . 1 . . . . A 49 ARG CG . 31082 1 364 . 1 . 1 49 49 ARG CD C 13 43.815 0.40 . 1 . . . . A 49 ARG CD . 31082 1 365 . 1 . 1 49 49 ARG N N 15 118.925 0.40 . 1 . . . . A 49 ARG N . 31082 1 366 . 1 . 1 50 50 LYS H H 1 7.637 0.04 . 1 . . . . A 50 LYS H . 31082 1 367 . 1 . 1 50 50 LYS HA H 1 4.336 0.04 . 1 . . . . A 50 LYS HA . 31082 1 368 . 1 . 1 50 50 LYS HB2 H 1 1.950 0.04 . 2 . . . . A 50 LYS HB2 . 31082 1 369 . 1 . 1 50 50 LYS HB3 H 1 1.709 0.04 . 2 . . . . A 50 LYS HB3 . 31082 1 370 . 1 . 1 50 50 LYS HG2 H 1 1.494 0.04 . 2 . . . . A 50 LYS HG2 . 31082 1 371 . 1 . 1 50 50 LYS HG3 H 1 1.533 0.04 . 2 . . . . A 50 LYS HG3 . 31082 1 372 . 1 . 1 50 50 LYS HD2 H 1 1.633 0.04 . 2 . . . . A 50 LYS HD2 . 31082 1 373 . 1 . 1 50 50 LYS HD3 H 1 1.518 0.04 . 2 . . . . A 50 LYS HD3 . 31082 1 374 . 1 . 1 50 50 LYS HE2 H 1 2.986 0.04 . 2 . . . . A 50 LYS HE2 . 31082 1 375 . 1 . 1 50 50 LYS HE3 H 1 2.910 0.04 . 2 . . . . A 50 LYS HE3 . 31082 1 376 . 1 . 1 50 50 LYS C C 13 177.178 0.40 . 1 . . . . A 50 LYS C . 31082 1 377 . 1 . 1 50 50 LYS CA C 13 56.107 0.40 . 1 . . . . A 50 LYS CA . 31082 1 378 . 1 . 1 50 50 LYS CB C 13 32.828 0.40 . 1 . . . . A 50 LYS CB . 31082 1 379 . 1 . 1 50 50 LYS CG C 13 24.394 0.40 . 1 . . . . A 50 LYS CG . 31082 1 380 . 1 . 1 50 50 LYS CD C 13 28.961 0.40 . 1 . . . . A 50 LYS CD . 31082 1 381 . 1 . 1 50 50 LYS CE C 13 40.846 0.40 . 1 . . . . A 50 LYS CE . 31082 1 382 . 1 . 1 50 50 LYS N N 15 115.823 0.40 . 1 . . . . A 50 LYS N . 31082 1 383 . 1 . 1 51 51 GLY H H 1 8.010 0.04 . 1 . . . . A 51 GLY H . 31082 1 384 . 1 . 1 51 51 GLY HA2 H 1 4.066 0.04 . 2 . . . . A 51 GLY HA2 . 31082 1 385 . 1 . 1 51 51 GLY HA3 H 1 3.965 0.04 . 2 . . . . A 51 GLY HA3 . 31082 1 386 . 1 . 1 51 51 GLY C C 13 175.237 0.40 . 1 . . . . A 51 GLY C . 31082 1 387 . 1 . 1 51 51 GLY CA C 13 46.460 0.40 . 1 . . . . A 51 GLY CA . 31082 1 388 . 1 . 1 51 51 GLY N N 15 110.507 0.40 . 1 . . . . A 51 GLY N . 31082 1 389 . 1 . 1 52 52 GLY H H 1 8.290 0.04 . 1 . . . . A 52 GLY H . 31082 1 390 . 1 . 1 52 52 GLY HA2 H 1 4.561 0.04 . 2 . . . . A 52 GLY HA2 . 31082 1 391 . 1 . 1 52 52 GLY HA3 H 1 4.049 0.04 . 2 . . . . A 52 GLY HA3 . 31082 1 392 . 1 . 1 52 52 GLY C C 13 173.285 0.40 . 1 . . . . A 52 GLY C . 31082 1 393 . 1 . 1 52 52 GLY CA C 13 44.264 0.40 . 1 . . . . A 52 GLY CA . 31082 1 394 . 1 . 1 52 52 GLY N N 15 107.745 0.40 . 1 . . . . A 52 GLY N . 31082 1 395 . 1 . 1 53 53 THR H H 1 8.511 0.04 . 1 . . . . A 53 THR H . 31082 1 396 . 1 . 1 53 53 THR HA H 1 4.724 0.04 . 1 . . . . A 53 THR HA . 31082 1 397 . 1 . 1 53 53 THR HB H 1 4.118 0.04 . 1 . . . . A 53 THR HB . 31082 1 398 . 1 . 1 53 53 THR HG21 H 1 1.086 0.04 . 1 . . . . A 53 THR HG21 . 31082 1 399 . 1 . 1 53 53 THR HG22 H 1 1.086 0.04 . 1 . . . . A 53 THR HG22 . 31082 1 400 . 1 . 1 53 53 THR HG23 H 1 1.086 0.04 . 1 . . . . A 53 THR HG23 . 31082 1 401 . 1 . 1 53 53 THR C C 13 172.421 0.40 . 1 . . . . A 53 THR C . 31082 1 402 . 1 . 1 53 53 THR CA C 13 59.927 0.40 . 1 . . . . A 53 THR CA . 31082 1 403 . 1 . 1 53 53 THR CB C 13 71.842 0.40 . 1 . . . . A 53 THR CB . 31082 1 404 . 1 . 1 53 53 THR CG2 C 13 20.680 0.40 . 1 . . . . A 53 THR CG2 . 31082 1 405 . 1 . 1 53 53 THR N N 15 113.729 0.40 . 1 . . . . A 53 THR N . 31082 1 406 . 1 . 1 54 54 TRP H H 1 8.123 0.04 . 1 . . . . A 54 TRP H . 31082 1 407 . 1 . 1 54 54 TRP HA H 1 5.673 0.04 . 1 . . . . A 54 TRP HA . 31082 1 408 . 1 . 1 54 54 TRP HB2 H 1 3.188 0.04 . 2 . . . . A 54 TRP HB2 . 31082 1 409 . 1 . 1 54 54 TRP HB3 H 1 3.067 0.04 . 2 . . . . A 54 TRP HB3 . 31082 1 410 . 1 . 1 54 54 TRP HD1 H 1 6.841 0.04 . 1 . . . . A 54 TRP HD1 . 31082 1 411 . 1 . 1 54 54 TRP HE1 H 1 10.958 0.04 . 1 . . . . A 54 TRP HE1 . 31082 1 412 . 1 . 1 54 54 TRP HZ2 H 1 7.442 0.04 . 1 . . . . A 54 TRP HZ2 . 31082 1 413 . 1 . 1 54 54 TRP HH2 H 1 7.053 0.04 . 1 . . . . A 54 TRP HH2 . 31082 1 414 . 1 . 1 54 54 TRP C C 13 174.459 0.40 . 1 . . . . A 54 TRP C . 31082 1 415 . 1 . 1 54 54 TRP CA C 13 54.996 0.40 . 1 . . . . A 54 TRP CA . 31082 1 416 . 1 . 1 54 54 TRP CB C 13 33.889 0.40 . 1 . . . . A 54 TRP CB . 31082 1 417 . 1 . 1 54 54 TRP CD1 C 13 128.006 0.40 . 1 . . . . A 54 TRP CD1 . 31082 1 418 . 1 . 1 54 54 TRP CZ2 C 13 114.745 0.40 . 1 . . . . A 54 TRP CZ2 . 31082 1 419 . 1 . 1 54 54 TRP CH2 C 13 123.629 0.40 . 1 . . . . A 54 TRP CH2 . 31082 1 420 . 1 . 1 54 54 TRP N N 15 115.828 0.40 . 1 . . . . A 54 TRP N . 31082 1 421 . 1 . 1 54 54 TRP NE1 N 15 131.790 0.40 . 1 . . . . A 54 TRP NE1 . 31082 1 422 . 1 . 1 55 55 GLU H H 1 8.607 0.04 . 1 . . . . A 55 GLU H . 31082 1 423 . 1 . 1 55 55 GLU HA H 1 4.816 0.04 . 1 . . . . A 55 GLU HA . 31082 1 424 . 1 . 1 55 55 GLU HB2 H 1 2.103 0.04 . 2 . . . . A 55 GLU HB2 . 31082 1 425 . 1 . 1 55 55 GLU HB3 H 1 2.042 0.04 . 2 . . . . A 55 GLU HB3 . 31082 1 426 . 1 . 1 55 55 GLU HG2 H 1 2.324 0.04 . 2 . . . . A 55 GLU HG2 . 31082 1 427 . 1 . 1 55 55 GLU HG3 H 1 2.216 0.04 . 2 . . . . A 55 GLU HG3 . 31082 1 428 . 1 . 1 55 55 GLU C C 13 174.715 0.40 . 1 . . . . A 55 GLU C . 31082 1 429 . 1 . 1 55 55 GLU CA C 13 54.605 0.40 . 1 . . . . A 55 GLU CA . 31082 1 430 . 1 . 1 55 55 GLU CB C 13 33.944 0.40 . 1 . . . . A 55 GLU CB . 31082 1 431 . 1 . 1 55 55 GLU CG C 13 35.406 0.40 . 1 . . . . A 55 GLU CG . 31082 1 432 . 1 . 1 55 55 GLU N N 15 117.603 0.40 . 1 . . . . A 55 GLU N . 31082 1 433 . 1 . 1 56 56 ILE H H 1 9.113 0.04 . 1 . . . . A 56 ILE H . 31082 1 434 . 1 . 1 56 56 ILE HA H 1 5.107 0.04 . 1 . . . . A 56 ILE HA . 31082 1 435 . 1 . 1 56 56 ILE HB H 1 1.856 0.04 . 1 . . . . A 56 ILE HB . 31082 1 436 . 1 . 1 56 56 ILE HG12 H 1 1.675 0.04 . 2 . . . . A 56 ILE HG12 . 31082 1 437 . 1 . 1 56 56 ILE HG13 H 1 1.155 0.04 . 2 . . . . A 56 ILE HG13 . 31082 1 438 . 1 . 1 56 56 ILE HG21 H 1 0.980 0.04 . 1 . . . . A 56 ILE HG21 . 31082 1 439 . 1 . 1 56 56 ILE HG22 H 1 0.980 0.04 . 1 . . . . A 56 ILE HG22 . 31082 1 440 . 1 . 1 56 56 ILE HG23 H 1 0.980 0.04 . 1 . . . . A 56 ILE HG23 . 31082 1 441 . 1 . 1 56 56 ILE HD11 H 1 0.935 0.04 . 1 . . . . A 56 ILE HD11 . 31082 1 442 . 1 . 1 56 56 ILE HD12 H 1 0.935 0.04 . 1 . . . . A 56 ILE HD12 . 31082 1 443 . 1 . 1 56 56 ILE HD13 H 1 0.935 0.04 . 1 . . . . A 56 ILE HD13 . 31082 1 444 . 1 . 1 56 56 ILE C C 13 175.306 0.40 . 1 . . . . A 56 ILE C . 31082 1 445 . 1 . 1 56 56 ILE CA C 13 60.181 0.40 . 1 . . . . A 56 ILE CA . 31082 1 446 . 1 . 1 56 56 ILE CB C 13 39.448 0.40 . 1 . . . . A 56 ILE CB . 31082 1 447 . 1 . 1 56 56 ILE CG1 C 13 28.863 0.40 . 1 . . . . A 56 ILE CG1 . 31082 1 448 . 1 . 1 56 56 ILE CG2 C 13 16.557 0.40 . 1 . . . . A 56 ILE CG2 . 31082 1 449 . 1 . 1 56 56 ILE CD1 C 13 13.728 0.40 . 1 . . . . A 56 ILE CD1 . 31082 1 450 . 1 . 1 56 56 ILE N N 15 123.540 0.40 . 1 . . . . A 56 ILE N . 31082 1 451 . 1 . 1 57 57 LYS H H 1 9.093 0.04 . 1 . . . . A 57 LYS H . 31082 1 452 . 1 . 1 57 57 LYS HA H 1 4.571 0.04 . 1 . . . . A 57 LYS HA . 31082 1 453 . 1 . 1 57 57 LYS HB2 H 1 1.698 0.04 . 2 . . . . A 57 LYS HB2 . 31082 1 454 . 1 . 1 57 57 LYS HB3 H 1 1.642 0.04 . 2 . . . . A 57 LYS HB3 . 31082 1 455 . 1 . 1 57 57 LYS HG2 H 1 1.285 0.04 . 2 . . . . A 57 LYS HG2 . 31082 1 456 . 1 . 1 57 57 LYS HG3 H 1 1.285 0.04 . 2 . . . . A 57 LYS HG3 . 31082 1 457 . 1 . 1 57 57 LYS HD2 H 1 1.497 0.04 . 2 . . . . A 57 LYS HD2 . 31082 1 458 . 1 . 1 57 57 LYS HD3 H 1 1.458 0.04 . 2 . . . . A 57 LYS HD3 . 31082 1 459 . 1 . 1 57 57 LYS HE2 H 1 2.792 0.04 . 2 . . . . A 57 LYS HE2 . 31082 1 460 . 1 . 1 57 57 LYS HE3 H 1 2.792 0.04 . 2 . . . . A 57 LYS HE3 . 31082 1 461 . 1 . 1 57 57 LYS C C 13 175.782 0.40 . 1 . . . . A 57 LYS C . 31082 1 462 . 1 . 1 57 57 LYS CA C 13 55.850 0.40 . 1 . . . . A 57 LYS CA . 31082 1 463 . 1 . 1 57 57 LYS CB C 13 34.952 0.40 . 1 . . . . A 57 LYS CB . 31082 1 464 . 1 . 1 57 57 LYS CG C 13 24.653 0.40 . 1 . . . . A 57 LYS CG . 31082 1 465 . 1 . 1 57 57 LYS CD C 13 29.069 0.40 . 1 . . . . A 57 LYS CD . 31082 1 466 . 1 . 1 57 57 LYS CE C 13 41.796 0.40 . 1 . . . . A 57 LYS CE . 31082 1 467 . 1 . 1 57 57 LYS N N 15 127.904 0.40 . 1 . . . . A 57 LYS N . 31082 1 468 . 1 . 1 58 58 ASP H H 1 9.426 0.04 . 1 . . . . A 58 ASP H . 31082 1 469 . 1 . 1 58 58 ASP HA H 1 4.326 0.04 . 1 . . . . A 58 ASP HA . 31082 1 470 . 1 . 1 58 58 ASP HB2 H 1 2.973 0.04 . 2 . . . . A 58 ASP HB2 . 31082 1 471 . 1 . 1 58 58 ASP HB3 H 1 2.640 0.04 . 2 . . . . A 58 ASP HB3 . 31082 1 472 . 1 . 1 58 58 ASP C C 13 175.899 0.40 . 1 . . . . A 58 ASP C . 31082 1 473 . 1 . 1 58 58 ASP CA C 13 55.434 0.40 . 1 . . . . A 58 ASP CA . 31082 1 474 . 1 . 1 58 58 ASP CB C 13 40.064 0.40 . 1 . . . . A 58 ASP CB . 31082 1 475 . 1 . 1 58 58 ASP N N 15 126.702 0.40 . 1 . . . . A 58 ASP N . 31082 1 476 . 1 . 1 59 59 GLY H H 1 8.397 0.04 . 1 . . . . A 59 GLY H . 31082 1 477 . 1 . 1 59 59 GLY HA2 H 1 4.170 0.04 . 2 . . . . A 59 GLY HA2 . 31082 1 478 . 1 . 1 59 59 GLY HA3 H 1 3.647 0.04 . 2 . . . . A 59 GLY HA3 . 31082 1 479 . 1 . 1 59 59 GLY C C 13 173.656 0.40 . 1 . . . . A 59 GLY C . 31082 1 480 . 1 . 1 59 59 GLY CA C 13 45.762 0.40 . 1 . . . . A 59 GLY CA . 31082 1 481 . 1 . 1 59 59 GLY N N 15 102.866 0.40 . 1 . . . . A 59 GLY N . 31082 1 482 . 1 . 1 60 60 HIS H H 1 8.035 0.04 . 1 . . . . A 60 HIS H . 31082 1 483 . 1 . 1 60 60 HIS HA H 1 5.259 0.04 . 1 . . . . A 60 HIS HA . 31082 1 484 . 1 . 1 60 60 HIS HB2 H 1 3.350 0.04 . 2 . . . . A 60 HIS HB2 . 31082 1 485 . 1 . 1 60 60 HIS HB3 H 1 3.050 0.04 . 2 . . . . A 60 HIS HB3 . 31082 1 486 . 1 . 1 60 60 HIS HD2 H 1 7.286 0.04 . 2 . . . . A 60 HIS HD2 . 31082 1 487 . 1 . 1 60 60 HIS C C 13 173.991 0.40 . 1 . . . . A 60 HIS C . 31082 1 488 . 1 . 1 60 60 HIS CA C 13 54.679 0.40 . 1 . . . . A 60 HIS CA . 31082 1 489 . 1 . 1 60 60 HIS CB C 13 33.193 0.40 . 1 . . . . A 60 HIS CB . 31082 1 490 . 1 . 1 60 60 HIS CD2 C 13 119.090 0.40 . 1 . . . . A 60 HIS CD2 . 31082 1 491 . 1 . 1 60 60 HIS N N 15 118.571 0.40 . 1 . . . . A 60 HIS N . 31082 1 492 . 1 . 1 61 61 ILE H H 1 9.052 0.04 . 1 . . . . A 61 ILE H . 31082 1 493 . 1 . 1 61 61 ILE HA H 1 4.851 0.04 . 1 . . . . A 61 ILE HA . 31082 1 494 . 1 . 1 61 61 ILE HB H 1 1.812 0.04 . 1 . . . . A 61 ILE HB . 31082 1 495 . 1 . 1 61 61 ILE HG12 H 1 1.511 0.04 . 2 . . . . A 61 ILE HG12 . 31082 1 496 . 1 . 1 61 61 ILE HG13 H 1 0.787 0.04 . 2 . . . . A 61 ILE HG13 . 31082 1 497 . 1 . 1 61 61 ILE HG21 H 1 0.634 0.04 . 1 . . . . A 61 ILE HG21 . 31082 1 498 . 1 . 1 61 61 ILE HG22 H 1 0.634 0.04 . 1 . . . . A 61 ILE HG22 . 31082 1 499 . 1 . 1 61 61 ILE HG23 H 1 0.634 0.04 . 1 . . . . A 61 ILE HG23 . 31082 1 500 . 1 . 1 61 61 ILE HD11 H 1 0.201 0.04 . 1 . . . . A 61 ILE HD11 . 31082 1 501 . 1 . 1 61 61 ILE HD12 H 1 0.201 0.04 . 1 . . . . A 61 ILE HD12 . 31082 1 502 . 1 . 1 61 61 ILE HD13 H 1 0.201 0.04 . 1 . . . . A 61 ILE HD13 . 31082 1 503 . 1 . 1 61 61 ILE C C 13 175.146 0.40 . 1 . . . . A 61 ILE C . 31082 1 504 . 1 . 1 61 61 ILE CA C 13 61.478 0.40 . 1 . . . . A 61 ILE CA . 31082 1 505 . 1 . 1 61 61 ILE CB C 13 38.954 0.40 . 1 . . . . A 61 ILE CB . 31082 1 506 . 1 . 1 61 61 ILE CG1 C 13 27.913 0.40 . 1 . . . . A 61 ILE CG1 . 31082 1 507 . 1 . 1 61 61 ILE CG2 C 13 19.039 0.40 . 1 . . . . A 61 ILE CG2 . 31082 1 508 . 1 . 1 61 61 ILE CD1 C 13 13.275 0.40 . 1 . . . . A 61 ILE CD1 . 31082 1 509 . 1 . 1 61 61 ILE N N 15 121.505 0.40 . 1 . . . . A 61 ILE N . 31082 1 510 . 1 . 1 62 62 HIS H H 1 9.450 0.04 . 1 . . . . A 62 HIS H . 31082 1 511 . 1 . 1 62 62 HIS HA H 1 5.261 0.04 . 1 . . . . A 62 HIS HA . 31082 1 512 . 1 . 1 62 62 HIS HB2 H 1 3.267 0.04 . 2 . . . . A 62 HIS HB2 . 31082 1 513 . 1 . 1 62 62 HIS HB3 H 1 3.142 0.04 . 2 . . . . A 62 HIS HB3 . 31082 1 514 . 1 . 1 62 62 HIS HD2 H 1 7.113 0.04 . 2 . . . . A 62 HIS HD2 . 31082 1 515 . 1 . 1 62 62 HIS C C 13 174.475 0.40 . 1 . . . . A 62 HIS C . 31082 1 516 . 1 . 1 62 62 HIS CA C 13 55.952 0.40 . 1 . . . . A 62 HIS CA . 31082 1 517 . 1 . 1 62 62 HIS CB C 13 32.037 0.40 . 1 . . . . A 62 HIS CB . 31082 1 518 . 1 . 1 62 62 HIS CD2 C 13 119.771 0.40 . 1 . . . . A 62 HIS CD2 . 31082 1 519 . 1 . 1 62 62 HIS N N 15 128.252 0.40 . 1 . . . . A 62 HIS N . 31082 1 520 . 1 . 1 63 63 VAL H H 1 8.547 0.04 . 1 . . . . A 63 VAL H . 31082 1 521 . 1 . 1 63 63 VAL HA H 1 4.686 0.04 . 1 . . . . A 63 VAL HA . 31082 1 522 . 1 . 1 63 63 VAL HB H 1 2.200 0.04 . 1 . . . . A 63 VAL HB . 31082 1 523 . 1 . 1 63 63 VAL HG11 H 1 0.830 0.04 . 2 . . . . A 63 VAL HG11 . 31082 1 524 . 1 . 1 63 63 VAL HG12 H 1 0.830 0.04 . 2 . . . . A 63 VAL HG12 . 31082 1 525 . 1 . 1 63 63 VAL HG13 H 1 0.830 0.04 . 2 . . . . A 63 VAL HG13 . 31082 1 526 . 1 . 1 63 63 VAL HG21 H 1 0.875 0.04 . 2 . . . . A 63 VAL HG21 . 31082 1 527 . 1 . 1 63 63 VAL HG22 H 1 0.875 0.04 . 2 . . . . A 63 VAL HG22 . 31082 1 528 . 1 . 1 63 63 VAL HG23 H 1 0.875 0.04 . 2 . . . . A 63 VAL HG23 . 31082 1 529 . 1 . 1 63 63 VAL C C 13 174.710 0.40 . 1 . . . . A 63 VAL C . 31082 1 530 . 1 . 1 63 63 VAL CA C 13 62.001 0.40 . 1 . . . . A 63 VAL CA . 31082 1 531 . 1 . 1 63 63 VAL CB C 13 32.246 0.40 . 1 . . . . A 63 VAL CB . 31082 1 532 . 1 . 1 63 63 VAL CG1 C 13 21.684 0.40 . 2 . . . . A 63 VAL CG1 . 31082 1 533 . 1 . 1 63 63 VAL CG2 C 13 21.037 0.40 . 2 . . . . A 63 VAL CG2 . 31082 1 534 . 1 . 1 63 63 VAL N N 15 126.734 0.40 . 1 . . . . A 63 VAL N . 31082 1 535 . 1 . 1 64 64 GLU H H 1 8.724 0.04 . 1 . . . . A 64 GLU H . 31082 1 536 . 1 . 1 64 64 GLU HA H 1 4.289 0.04 . 1 . . . . A 64 GLU HA . 31082 1 537 . 1 . 1 64 64 GLU HB2 H 1 2.095 0.04 . 2 . . . . A 64 GLU HB2 . 31082 1 538 . 1 . 1 64 64 GLU HB3 H 1 1.956 0.04 . 2 . . . . A 64 GLU HB3 . 31082 1 539 . 1 . 1 64 64 GLU HG2 H 1 2.280 0.04 . 2 . . . . A 64 GLU HG2 . 31082 1 540 . 1 . 1 64 64 GLU HG3 H 1 2.280 0.04 . 2 . . . . A 64 GLU HG3 . 31082 1 541 . 1 . 1 64 64 GLU CA C 13 58.365 0.40 . 1 . . . . A 64 GLU CA . 31082 1 542 . 1 . 1 64 64 GLU CB C 13 32.207 0.40 . 1 . . . . A 64 GLU CB . 31082 1 543 . 1 . 1 64 64 GLU CG C 13 36.119 0.40 . 1 . . . . A 64 GLU CG . 31082 1 544 . 1 . 1 64 64 GLU N N 15 132.992 0.40 . 1 . . . . A 64 GLU N . 31082 1 stop_ save_