data_34109 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34109 _Entry.Title ; NMR structure of TLR4 transmembrane domain (624-657) in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-28 _Entry.Accession_date 2017-02-28 _Entry.Last_release_date 2018-03-14 _Entry.Original_release_date 2018-03-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34109 stop_ 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 K. Mineev K. S. . . 34109 2 S. Goncharuk S. A. . . 34109 3 M. Goncharuk M. V. . . 34109 4 A. Arseniev A. S. . . 34109 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 34109 'PROTEIN RECEPTOR' . 34109 'Toll-like receptor' . 34109 'signaling protein' . 34109 'transmembrane domain' . 34109 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34109 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 158 34109 '15N chemical shifts' 34 34109 '1H chemical shifts' 258 34109 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-08-09 2017-02-28 update BMRB 'update entry citation' 34109 1 . . 2018-03-16 2017-02-28 original author 'original release' 34109 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5NAO . 34109 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34109 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41598-017-07250-4 _Citation.PubMed_ID 28761155 _Citation.Full_citation . _Citation.Title ; Spatial structure of TLR4 transmembrane domain in bicelles provides the insight into the receptor activation mechanism. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _Citation.Journal_CSD . _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 6864 _Citation.Page_last 6864 _Citation.Year 2017 _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 K. Mineev K. S. . . 34109 1 2 S. Goncharuk S. A. . . 34109 1 3 M. Goncharuk M. V. . . 34109 1 4 P. Volynsky P. E. . . 34109 1 5 E. Novikova E. V. . . 34109 1 6 A. Aresinev A. S. . . 34109 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34109 _Assembly.ID 1 _Assembly.Name 'Toll-like receptor 4' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34109 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34109 _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 ; MNITSQMNKTIIGVSVLSVL VVSVVAVLVYKFYFH ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 623-657' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3903.716 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID hToll na 34109 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34109 1 2 . ASN . 34109 1 3 . ILE . 34109 1 4 . THR . 34109 1 5 . SER . 34109 1 6 . GLN . 34109 1 7 . MET . 34109 1 8 . ASN . 34109 1 9 . LYS . 34109 1 10 . THR . 34109 1 11 . ILE . 34109 1 12 . ILE . 34109 1 13 . GLY . 34109 1 14 . VAL . 34109 1 15 . SER . 34109 1 16 . VAL . 34109 1 17 . LEU . 34109 1 18 . SER . 34109 1 19 . VAL . 34109 1 20 . LEU . 34109 1 21 . VAL . 34109 1 22 . VAL . 34109 1 23 . SER . 34109 1 24 . VAL . 34109 1 25 . VAL . 34109 1 26 . ALA . 34109 1 27 . VAL . 34109 1 28 . LEU . 34109 1 29 . VAL . 34109 1 30 . TYR . 34109 1 31 . LYS . 34109 1 32 . PHE . 34109 1 33 . TYR . 34109 1 34 . PHE . 34109 1 35 . HIS . 34109 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 34109 1 . ASN 2 2 34109 1 . ILE 3 3 34109 1 . THR 4 4 34109 1 . SER 5 5 34109 1 . GLN 6 6 34109 1 . MET 7 7 34109 1 . ASN 8 8 34109 1 . LYS 9 9 34109 1 . THR 10 10 34109 1 . ILE 11 11 34109 1 . ILE 12 12 34109 1 . GLY 13 13 34109 1 . VAL 14 14 34109 1 . SER 15 15 34109 1 . VAL 16 16 34109 1 . LEU 17 17 34109 1 . SER 18 18 34109 1 . VAL 19 19 34109 1 . LEU 20 20 34109 1 . VAL 21 21 34109 1 . VAL 22 22 34109 1 . SER 23 23 34109 1 . VAL 24 24 34109 1 . VAL 25 25 34109 1 . ALA 26 26 34109 1 . VAL 27 27 34109 1 . LEU 28 28 34109 1 . VAL 29 29 34109 1 . TYR 30 30 34109 1 . LYS 31 31 34109 1 . PHE 32 32 34109 1 . TYR 33 33 34109 1 . PHE 34 34 34109 1 . HIS 35 35 34109 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 34109 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . TLR4 . 34109 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 34109 _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 . . . . . . . . . . 34109 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34109 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1.0 mM [U-100% 13C; U-100% 15N] TLR4-TM, 100 mM [U-99% 2H] DPC, 20 mM sodium phosphate, 0.01 % sodium azide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TLR4-TM '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.0 . . mM 0.1 . . . 34109 1 2 DPC '[U-99% 2H]' . . . . . . 100 . . mM 1 . . . 34109 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34109 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 34109 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 34109 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 34109 1 pH 6.0 . pH 34109 1 pressure 1 . atm 34109 1 temperature 313 . K 34109 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34109 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34109 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34109 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34109 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34109 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34109 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34109 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34109 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34109 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34109 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 34109 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 34109 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 34109 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34109 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34109 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34109 1 4 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34109 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34109 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 34109 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34109 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34109 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34109 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 34109 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 34109 1 2 '3D HNCA' . . . 34109 1 3 '3D 1H-15N NOESY' . . . 34109 1 4 '3D 1H-13C NOESY aliphatic' . . . 34109 1 5 '3D HCCH-TOCSY' . . . 34109 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.672 0.020 . 1 . . . . A 1 MET H1 . 34109 1 2 . 1 1 1 1 MET HA H 1 4.514 0.020 . 1 . . . . A 1 MET HA . 34109 1 3 . 1 1 1 1 MET HB2 H 1 2.099 0.020 . 2 . . . . A 1 MET HB2 . 34109 1 4 . 1 1 1 1 MET HB3 H 1 2.099 0.020 . 2 . . . . A 1 MET HB3 . 34109 1 5 . 1 1 1 1 MET HG2 H 1 2.571 0.020 . 2 . . . . A 1 MET HG2 . 34109 1 6 . 1 1 1 1 MET HG3 H 1 2.571 0.020 . 2 . . . . A 1 MET HG3 . 34109 1 7 . 1 1 1 1 MET C C 13 175.022 0.400 . 1 . . . . A 1 MET C . 34109 1 8 . 1 1 1 1 MET CA C 13 54.041 0.400 . 1 . . . . A 1 MET CA . 34109 1 9 . 1 1 1 1 MET CB C 13 33.450 0.400 . 1 . . . . A 1 MET CB . 34109 1 10 . 1 1 1 1 MET CG C 13 31.932 0.400 . 1 . . . . A 1 MET CG . 34109 1 11 . 1 1 1 1 MET N N 15 127.986 0.400 . 1 . . . . A 1 MET N . 34109 1 12 . 1 1 2 2 ASN H H 1 8.726 0.020 . 1 . . . . A 2 ASN H . 34109 1 13 . 1 1 2 2 ASN HA H 1 4.778 0.020 . 1 . . . . A 2 ASN HA . 34109 1 14 . 1 1 2 2 ASN HB2 H 1 2.929 0.020 . 2 . . . . A 2 ASN HB2 . 34109 1 15 . 1 1 2 2 ASN HB3 H 1 2.800 0.020 . 2 . . . . A 2 ASN HB3 . 34109 1 16 . 1 1 2 2 ASN C C 13 175.385 0.400 . 1 . . . . A 2 ASN C . 34109 1 17 . 1 1 2 2 ASN CA C 13 52.990 0.400 . 1 . . . . A 2 ASN CA . 34109 1 18 . 1 1 2 2 ASN CB C 13 38.283 0.400 . 1 . . . . A 2 ASN CB . 34109 1 19 . 1 1 2 2 ASN N N 15 120.123 0.400 . 1 . . . . A 2 ASN N . 34109 1 20 . 1 1 3 3 ILE H H 1 8.397 0.020 . 1 . . . . A 3 ILE H . 34109 1 21 . 1 1 3 3 ILE HA H 1 4.180 0.020 . 1 . . . . A 3 ILE HA . 34109 1 22 . 1 1 3 3 ILE HB H 1 2.040 0.020 . 1 . . . . A 3 ILE HB . 34109 1 23 . 1 1 3 3 ILE HG12 H 1 1.545 0.020 . 2 . . . . A 3 ILE HG12 . 34109 1 24 . 1 1 3 3 ILE HG13 H 1 1.260 0.020 . 2 . . . . A 3 ILE HG13 . 34109 1 25 . 1 1 3 3 ILE HG21 H 1 0.965 0.020 . 1 . . . . A 3 ILE HG21 . 34109 1 26 . 1 1 3 3 ILE HG22 H 1 0.965 0.020 . 1 . . . . A 3 ILE HG22 . 34109 1 27 . 1 1 3 3 ILE HG23 H 1 0.965 0.020 . 1 . . . . A 3 ILE HG23 . 34109 1 28 . 1 1 3 3 ILE HD11 H 1 0.906 0.020 . 1 . . . . A 3 ILE HD11 . 34109 1 29 . 1 1 3 3 ILE HD12 H 1 0.906 0.020 . 1 . . . . A 3 ILE HD12 . 34109 1 30 . 1 1 3 3 ILE HD13 H 1 0.906 0.020 . 1 . . . . A 3 ILE HD13 . 34109 1 31 . 1 1 3 3 ILE C C 13 176.156 0.400 . 1 . . . . A 3 ILE C . 34109 1 32 . 1 1 3 3 ILE CA C 13 61.969 0.400 . 1 . . . . A 3 ILE CA . 34109 1 33 . 1 1 3 3 ILE CB C 13 38.245 0.400 . 1 . . . . A 3 ILE CB . 34109 1 34 . 1 1 3 3 ILE CG1 C 13 27.522 0.400 . 1 . . . . A 3 ILE CG1 . 34109 1 35 . 1 1 3 3 ILE CG2 C 13 17.723 0.400 . 1 . . . . A 3 ILE CG2 . 34109 1 36 . 1 1 3 3 ILE CD1 C 13 13.183 0.400 . 1 . . . . A 3 ILE CD1 . 34109 1 37 . 1 1 3 3 ILE N N 15 120.641 0.400 . 1 . . . . A 3 ILE N . 34109 1 38 . 1 1 4 4 THR H H 1 8.139 0.020 . 1 . . . . A 4 THR H . 34109 1 39 . 1 1 4 4 THR HA H 1 4.296 0.020 . 1 . . . . A 4 THR HA . 34109 1 40 . 1 1 4 4 THR HB H 1 4.366 0.020 . 1 . . . . A 4 THR HB . 34109 1 41 . 1 1 4 4 THR HG21 H 1 1.300 0.020 . 1 . . . . A 4 THR HG21 . 34109 1 42 . 1 1 4 4 THR HG22 H 1 1.300 0.020 . 1 . . . . A 4 THR HG22 . 34109 1 43 . 1 1 4 4 THR HG23 H 1 1.300 0.020 . 1 . . . . A 4 THR HG23 . 34109 1 44 . 1 1 4 4 THR C C 13 175.242 0.400 . 1 . . . . A 4 THR C . 34109 1 45 . 1 1 4 4 THR CA C 13 62.659 0.400 . 1 . . . . A 4 THR CA . 34109 1 46 . 1 1 4 4 THR CB C 13 68.986 0.400 . 1 . . . . A 4 THR CB . 34109 1 47 . 1 1 4 4 THR CG2 C 13 21.780 0.400 . 1 . . . . A 4 THR CG2 . 34109 1 48 . 1 1 4 4 THR N N 15 113.308 0.400 . 1 . . . . A 4 THR N . 34109 1 49 . 1 1 5 5 SER H H 1 8.086 0.020 . 1 . . . . A 5 SER H . 34109 1 50 . 1 1 5 5 SER HA H 1 4.403 0.020 . 1 . . . . A 5 SER HA . 34109 1 51 . 1 1 5 5 SER HB2 H 1 3.934 0.020 . 2 . . . . A 5 SER HB2 . 34109 1 52 . 1 1 5 5 SER HB3 H 1 3.997 0.020 . 2 . . . . A 5 SER HB3 . 34109 1 53 . 1 1 5 5 SER C C 13 174.637 0.400 . 1 . . . . A 5 SER C . 34109 1 54 . 1 1 5 5 SER CA C 13 59.357 0.400 . 1 . . . . A 5 SER CA . 34109 1 55 . 1 1 5 5 SER CB C 13 63.188 0.400 . 1 . . . . A 5 SER CB . 34109 1 56 . 1 1 5 5 SER N N 15 116.360 0.400 . 1 . . . . A 5 SER N . 34109 1 57 . 1 1 6 6 GLN H H 1 8.141 0.020 . 1 . . . . A 6 GLN H . 34109 1 58 . 1 1 6 6 GLN HA H 1 4.431 0.020 . 1 . . . . A 6 GLN HA . 34109 1 59 . 1 1 6 6 GLN HB2 H 1 2.216 0.020 . 2 . . . . A 6 GLN HB2 . 34109 1 60 . 1 1 6 6 GLN HB3 H 1 2.057 0.020 . 2 . . . . A 6 GLN HB3 . 34109 1 61 . 1 1 6 6 GLN HG2 H 1 2.415 0.020 . 2 . . . . A 6 GLN HG2 . 34109 1 62 . 1 1 6 6 GLN HG3 H 1 2.415 0.020 . 2 . . . . A 6 GLN HG3 . 34109 1 63 . 1 1 6 6 GLN C C 13 175.804 0.400 . 1 . . . . A 6 GLN C . 34109 1 64 . 1 1 6 6 GLN CA C 13 55.791 0.400 . 1 . . . . A 6 GLN CA . 34109 1 65 . 1 1 6 6 GLN CB C 13 28.781 0.400 . 1 . . . . A 6 GLN CB . 34109 1 66 . 1 1 6 6 GLN CG C 13 33.619 0.400 . 1 . . . . A 6 GLN CG . 34109 1 67 . 1 1 6 6 GLN N N 15 119.922 0.400 . 1 . . . . A 6 GLN N . 34109 1 68 . 1 1 7 7 MET H H 1 8.072 0.020 . 1 . . . . A 7 MET H . 34109 1 69 . 1 1 7 7 MET HA H 1 4.387 0.020 . 1 . . . . A 7 MET HA . 34109 1 70 . 1 1 7 7 MET HB2 H 1 2.188 0.020 . 2 . . . . A 7 MET HB2 . 34109 1 71 . 1 1 7 7 MET HB3 H 1 2.019 0.020 . 2 . . . . A 7 MET HB3 . 34109 1 72 . 1 1 7 7 MET HG2 H 1 2.612 0.020 . 2 . . . . A 7 MET HG2 . 34109 1 73 . 1 1 7 7 MET HG3 H 1 2.560 0.020 . 2 . . . . A 7 MET HG3 . 34109 1 74 . 1 1 7 7 MET C C 13 174.846 0.400 . 1 . . . . A 7 MET C . 34109 1 75 . 1 1 7 7 MET CA C 13 56.253 0.400 . 1 . . . . A 7 MET CA . 34109 1 76 . 1 1 7 7 MET CB C 13 33.434 0.400 . 1 . . . . A 7 MET CB . 34109 1 77 . 1 1 7 7 MET CG C 13 32.140 0.400 . 1 . . . . A 7 MET CG . 34109 1 78 . 1 1 7 7 MET N N 15 119.274 0.400 . 1 . . . . A 7 MET N . 34109 1 79 . 1 1 8 8 ASN H H 1 7.896 0.020 . 1 . . . . A 8 ASN H . 34109 1 80 . 1 1 8 8 ASN HA H 1 4.739 0.020 . 1 . . . . A 8 ASN HA . 34109 1 81 . 1 1 8 8 ASN HB2 H 1 3.132 0.020 . 2 . . . . A 8 ASN HB2 . 34109 1 82 . 1 1 8 8 ASN HB3 H 1 2.882 0.020 . 2 . . . . A 8 ASN HB3 . 34109 1 83 . 1 1 8 8 ASN CA C 13 53.942 0.400 . 1 . . . . A 8 ASN CA . 34109 1 84 . 1 1 8 8 ASN CB C 13 38.706 0.400 . 1 . . . . A 8 ASN CB . 34109 1 85 . 1 1 8 8 ASN N N 15 118.568 0.400 . 1 . . . . A 8 ASN N . 34109 1 86 . 1 1 9 9 LYS HB2 H 1 1.868 0.020 . 2 . . . . A 9 LYS HB2 . 34109 1 87 . 1 1 9 9 LYS HB3 H 1 1.868 0.020 . 2 . . . . A 9 LYS HB3 . 34109 1 88 . 1 1 9 9 LYS HG3 H 1 1.722 0.020 . 2 . . . . A 9 LYS HG3 . 34109 1 89 . 1 1 9 9 LYS HD2 H 1 1.762 0.020 . 2 . . . . A 9 LYS HD2 . 34109 1 90 . 1 1 9 9 LYS HE2 H 1 2.989 0.020 . 2 . . . . A 9 LYS HE2 . 34109 1 91 . 1 1 9 9 LYS HE3 H 1 2.989 0.020 . 2 . . . . A 9 LYS HE3 . 34109 1 92 . 1 1 9 9 LYS CA C 13 60.028 0.400 . 1 . . . . A 9 LYS CA . 34109 1 93 . 1 1 9 9 LYS CB C 13 32.477 0.400 . 1 . . . . A 9 LYS CB . 34109 1 94 . 1 1 9 9 LYS CD C 13 29.415 0.400 . 1 . . . . A 9 LYS CD . 34109 1 95 . 1 1 9 9 LYS CE C 13 41.606 0.400 . 1 . . . . A 9 LYS CE . 34109 1 96 . 1 1 10 10 THR H H 1 8.091 0.020 . 1 . . . . A 10 THR H . 34109 1 97 . 1 1 10 10 THR HA H 1 3.957 0.020 . 1 . . . . A 10 THR HA . 34109 1 98 . 1 1 10 10 THR HB H 1 4.354 0.020 . 1 . . . . A 10 THR HB . 34109 1 99 . 1 1 10 10 THR HG21 H 1 1.246 0.020 . 1 . . . . A 10 THR HG21 . 34109 1 100 . 1 1 10 10 THR HG22 H 1 1.246 0.020 . 1 . . . . A 10 THR HG22 . 34109 1 101 . 1 1 10 10 THR HG23 H 1 1.246 0.020 . 1 . . . . A 10 THR HG23 . 34109 1 102 . 1 1 10 10 THR C C 13 175.396 0.400 . 1 . . . . A 10 THR C . 34109 1 103 . 1 1 10 10 THR CA C 13 67.051 0.400 . 1 . . . . A 10 THR CA . 34109 1 104 . 1 1 10 10 THR CB C 13 68.064 0.400 . 1 . . . . A 10 THR CB . 34109 1 105 . 1 1 10 10 THR CG2 C 13 21.809 0.400 . 1 . . . . A 10 THR CG2 . 34109 1 106 . 1 1 10 10 THR N N 15 116.209 0.400 . 1 . . . . A 10 THR N . 34109 1 107 . 1 1 11 11 ILE H H 1 8.167 0.020 . 1 . . . . A 11 ILE H . 34109 1 108 . 1 1 11 11 ILE HA H 1 3.781 0.020 . 1 . . . . A 11 ILE HA . 34109 1 109 . 1 1 11 11 ILE HB H 1 2.009 0.020 . 1 . . . . A 11 ILE HB . 34109 1 110 . 1 1 11 11 ILE HG12 H 1 1.754 0.020 . 2 . . . . A 11 ILE HG12 . 34109 1 111 . 1 1 11 11 ILE HG13 H 1 1.235 0.020 . 2 . . . . A 11 ILE HG13 . 34109 1 112 . 1 1 11 11 ILE HG21 H 1 0.936 0.020 . 1 . . . . A 11 ILE HG21 . 34109 1 113 . 1 1 11 11 ILE HG22 H 1 0.936 0.020 . 1 . . . . A 11 ILE HG22 . 34109 1 114 . 1 1 11 11 ILE HG23 H 1 0.936 0.020 . 1 . . . . A 11 ILE HG23 . 34109 1 115 . 1 1 11 11 ILE HD11 H 1 0.907 0.020 . 1 . . . . A 11 ILE HD11 . 34109 1 116 . 1 1 11 11 ILE HD12 H 1 0.907 0.020 . 1 . . . . A 11 ILE HD12 . 34109 1 117 . 1 1 11 11 ILE HD13 H 1 0.907 0.020 . 1 . . . . A 11 ILE HD13 . 34109 1 118 . 1 1 11 11 ILE C C 13 178.116 0.400 . 1 . . . . A 11 ILE C . 34109 1 119 . 1 1 11 11 ILE CA C 13 64.773 0.400 . 1 . . . . A 11 ILE CA . 34109 1 120 . 1 1 11 11 ILE CB C 13 37.177 0.400 . 1 . . . . A 11 ILE CB . 34109 1 121 . 1 1 11 11 ILE CG1 C 13 29.011 0.400 . 1 . . . . A 11 ILE CG1 . 34109 1 122 . 1 1 11 11 ILE CG2 C 13 17.339 0.400 . 1 . . . . A 11 ILE CG2 . 34109 1 123 . 1 1 11 11 ILE CD1 C 13 12.922 0.400 . 1 . . . . A 11 ILE CD1 . 34109 1 124 . 1 1 11 11 ILE N N 15 120.350 0.400 . 1 . . . . A 11 ILE N . 34109 1 125 . 1 1 12 12 ILE H H 1 8.235 0.020 . 1 . . . . A 12 ILE H . 34109 1 126 . 1 1 12 12 ILE HA H 1 3.656 0.020 . 1 . . . . A 12 ILE HA . 34109 1 127 . 1 1 12 12 ILE HB H 1 1.997 0.020 . 1 . . . . A 12 ILE HB . 34109 1 128 . 1 1 12 12 ILE HG12 H 1 1.809 0.020 . 2 . . . . A 12 ILE HG12 . 34109 1 129 . 1 1 12 12 ILE HG13 H 1 1.127 0.020 . 2 . . . . A 12 ILE HG13 . 34109 1 130 . 1 1 12 12 ILE HG21 H 1 0.909 0.020 . 1 . . . . A 12 ILE HG21 . 34109 1 131 . 1 1 12 12 ILE HG22 H 1 0.909 0.020 . 1 . . . . A 12 ILE HG22 . 34109 1 132 . 1 1 12 12 ILE HG23 H 1 0.909 0.020 . 1 . . . . A 12 ILE HG23 . 34109 1 133 . 1 1 12 12 ILE HD11 H 1 0.858 0.020 . 1 . . . . A 12 ILE HD11 . 34109 1 134 . 1 1 12 12 ILE HD12 H 1 0.858 0.020 . 1 . . . . A 12 ILE HD12 . 34109 1 135 . 1 1 12 12 ILE HD13 H 1 0.858 0.020 . 1 . . . . A 12 ILE HD13 . 34109 1 136 . 1 1 12 12 ILE C C 13 177.180 0.400 . 1 . . . . A 12 ILE C . 34109 1 137 . 1 1 12 12 ILE CA C 13 65.138 0.400 . 1 . . . . A 12 ILE CA . 34109 1 138 . 1 1 12 12 ILE CB C 13 37.427 0.400 . 1 . . . . A 12 ILE CB . 34109 1 139 . 1 1 12 12 ILE CG1 C 13 29.031 0.400 . 1 . . . . A 12 ILE CG1 . 34109 1 140 . 1 1 12 12 ILE CG2 C 13 17.286 0.400 . 1 . . . . A 12 ILE CG2 . 34109 1 141 . 1 1 12 12 ILE CD1 C 13 12.831 0.400 . 1 . . . . A 12 ILE CD1 . 34109 1 142 . 1 1 12 12 ILE N N 15 121.609 0.400 . 1 . . . . A 12 ILE N . 34109 1 143 . 1 1 13 13 GLY H H 1 8.609 0.020 . 1 . . . . A 13 GLY H . 34109 1 144 . 1 1 13 13 GLY HA2 H 1 3.702 0.020 . 2 . . . . A 13 GLY HA2 . 34109 1 145 . 1 1 13 13 GLY C C 13 174.329 0.400 . 1 . . . . A 13 GLY C . 34109 1 146 . 1 1 13 13 GLY CA C 13 47.767 0.400 . 1 . . . . A 13 GLY CA . 34109 1 147 . 1 1 13 13 GLY N N 15 106.917 0.400 . 1 . . . . A 13 GLY N . 34109 1 148 . 1 1 14 14 VAL H H 1 8.695 0.020 . 1 . . . . A 14 VAL H . 34109 1 149 . 1 1 14 14 VAL HA H 1 3.737 0.020 . 1 . . . . A 14 VAL HA . 34109 1 150 . 1 1 14 14 VAL HB H 1 2.207 0.020 . 1 . . . . A 14 VAL HB . 34109 1 151 . 1 1 14 14 VAL HG11 H 1 0.965 0.020 . 2 . . . . A 14 VAL HG11 . 34109 1 152 . 1 1 14 14 VAL HG12 H 1 0.965 0.020 . 2 . . . . A 14 VAL HG12 . 34109 1 153 . 1 1 14 14 VAL HG13 H 1 0.965 0.020 . 2 . . . . A 14 VAL HG13 . 34109 1 154 . 1 1 14 14 VAL HG21 H 1 1.102 0.020 . 2 . . . . A 14 VAL HG21 . 34109 1 155 . 1 1 14 14 VAL HG22 H 1 1.102 0.020 . 2 . . . . A 14 VAL HG22 . 34109 1 156 . 1 1 14 14 VAL HG23 H 1 1.102 0.020 . 2 . . . . A 14 VAL HG23 . 34109 1 157 . 1 1 14 14 VAL C C 13 178.204 0.400 . 1 . . . . A 14 VAL C . 34109 1 158 . 1 1 14 14 VAL CA C 13 66.325 0.400 . 1 . . . . A 14 VAL CA . 34109 1 159 . 1 1 14 14 VAL CB C 13 31.353 0.400 . 1 . . . . A 14 VAL CB . 34109 1 160 . 1 1 14 14 VAL CG1 C 13 21.395 0.400 . 2 . . . . A 14 VAL CG1 . 34109 1 161 . 1 1 14 14 VAL CG2 C 13 23.036 0.400 . 2 . . . . A 14 VAL CG2 . 34109 1 162 . 1 1 14 14 VAL N N 15 118.955 0.400 . 1 . . . . A 14 VAL N . 34109 1 163 . 1 1 15 15 SER H H 1 8.212 0.020 . 1 . . . . A 15 SER H . 34109 1 164 . 1 1 15 15 SER HA H 1 4.154 0.020 . 1 . . . . A 15 SER HA . 34109 1 165 . 1 1 15 15 SER HB2 H 1 3.688 0.020 . 2 . . . . A 15 SER HB2 . 34109 1 166 . 1 1 15 15 SER CA C 13 63.518 0.400 . 1 . . . . A 15 SER CA . 34109 1 167 . 1 1 15 15 SER CB C 13 72.231 0.400 . 1 . . . . A 15 SER CB . 34109 1 168 . 1 1 15 15 SER N N 15 119.510 0.400 . 1 . . . . A 15 SER N . 34109 1 169 . 1 1 16 16 VAL H H 1 8.385 0.020 . 1 . . . . A 16 VAL H . 34109 1 170 . 1 1 16 16 VAL HA H 1 3.525 0.020 . 1 . . . . A 16 VAL HA . 34109 1 171 . 1 1 16 16 VAL HB H 1 2.175 0.020 . 1 . . . . A 16 VAL HB . 34109 1 172 . 1 1 16 16 VAL HG11 H 1 0.891 0.020 . 2 . . . . A 16 VAL HG11 . 34109 1 173 . 1 1 16 16 VAL HG12 H 1 0.891 0.020 . 2 . . . . A 16 VAL HG12 . 34109 1 174 . 1 1 16 16 VAL HG13 H 1 0.891 0.020 . 2 . . . . A 16 VAL HG13 . 34109 1 175 . 1 1 16 16 VAL HG21 H 1 1.057 0.020 . 2 . . . . A 16 VAL HG21 . 34109 1 176 . 1 1 16 16 VAL HG22 H 1 1.057 0.020 . 2 . . . . A 16 VAL HG22 . 34109 1 177 . 1 1 16 16 VAL HG23 H 1 1.057 0.020 . 2 . . . . A 16 VAL HG23 . 34109 1 178 . 1 1 16 16 VAL C C 13 177.037 0.400 . 1 . . . . A 16 VAL C . 34109 1 179 . 1 1 16 16 VAL CA C 13 66.696 0.400 . 1 . . . . A 16 VAL CA . 34109 1 180 . 1 1 16 16 VAL CB C 13 31.105 0.400 . 1 . . . . A 16 VAL CB . 34109 1 181 . 1 1 16 16 VAL CG1 C 13 21.047 0.400 . 2 . . . . A 16 VAL CG1 . 34109 1 182 . 1 1 16 16 VAL CG2 C 13 22.971 0.400 . 2 . . . . A 16 VAL CG2 . 34109 1 183 . 1 1 16 16 VAL N N 15 121.073 0.400 . 1 . . . . A 16 VAL N . 34109 1 184 . 1 1 17 17 LEU H H 1 8.174 0.020 . 1 . . . . A 17 LEU H . 34109 1 185 . 1 1 17 17 LEU HA H 1 4.046 0.020 . 1 . . . . A 17 LEU HA . 34109 1 186 . 1 1 17 17 LEU HB2 H 1 1.815 0.020 . 2 . . . . A 17 LEU HB2 . 34109 1 187 . 1 1 17 17 LEU HB3 H 1 1.815 0.020 . 2 . . . . A 17 LEU HB3 . 34109 1 188 . 1 1 17 17 LEU HG H 1 1.772 0.020 . 1 . . . . A 17 LEU HG . 34109 1 189 . 1 1 17 17 LEU HD11 H 1 0.888 0.020 . 2 . . . . A 17 LEU HD11 . 34109 1 190 . 1 1 17 17 LEU HD12 H 1 0.888 0.020 . 2 . . . . A 17 LEU HD12 . 34109 1 191 . 1 1 17 17 LEU HD13 H 1 0.888 0.020 . 2 . . . . A 17 LEU HD13 . 34109 1 192 . 1 1 17 17 LEU HD21 H 1 0.866 0.020 . 2 . . . . A 17 LEU HD21 . 34109 1 193 . 1 1 17 17 LEU HD22 H 1 0.866 0.020 . 2 . . . . A 17 LEU HD22 . 34109 1 194 . 1 1 17 17 LEU HD23 H 1 0.866 0.020 . 2 . . . . A 17 LEU HD23 . 34109 1 195 . 1 1 17 17 LEU C C 13 177.950 0.400 . 1 . . . . A 17 LEU C . 34109 1 196 . 1 1 17 17 LEU CA C 13 58.011 0.400 . 1 . . . . A 17 LEU CA . 34109 1 197 . 1 1 17 17 LEU CB C 13 41.524 0.400 . 1 . . . . A 17 LEU CB . 34109 1 198 . 1 1 17 17 LEU CG C 13 26.723 0.400 . 1 . . . . A 17 LEU CG . 34109 1 199 . 1 1 17 17 LEU CD1 C 13 24.076 0.400 . 2 . . . . A 17 LEU CD1 . 34109 1 200 . 1 1 17 17 LEU CD2 C 13 24.253 0.400 . 2 . . . . A 17 LEU CD2 . 34109 1 201 . 1 1 17 17 LEU N N 15 118.145 0.400 . 1 . . . . A 17 LEU N . 34109 1 202 . 1 1 18 18 SER H H 1 8.292 0.020 . 1 . . . . A 18 SER H . 34109 1 203 . 1 1 18 18 SER HA H 1 4.123 0.020 . 1 . . . . A 18 SER HA . 34109 1 204 . 1 1 18 18 SER HB2 H 1 3.801 0.020 . 2 . . . . A 18 SER HB2 . 34109 1 205 . 1 1 18 18 SER HB3 H 1 3.631 0.020 . 2 . . . . A 18 SER HB3 . 34109 1 206 . 1 1 18 18 SER C C 13 175.088 0.400 . 1 . . . . A 18 SER C . 34109 1 207 . 1 1 18 18 SER CA C 13 63.518 0.400 . 1 . . . . A 18 SER CA . 34109 1 208 . 1 1 18 18 SER CB C 13 62.605 0.400 . 1 . . . . A 18 SER CB . 34109 1 209 . 1 1 18 18 SER N N 15 114.374 0.400 . 1 . . . . A 18 SER N . 34109 1 210 . 1 1 19 19 VAL H H 1 7.881 0.020 . 1 . . . . A 19 VAL H . 34109 1 211 . 1 1 19 19 VAL HA H 1 3.551 0.020 . 1 . . . . A 19 VAL HA . 34109 1 212 . 1 1 19 19 VAL HB H 1 2.244 0.020 . 1 . . . . A 19 VAL HB . 34109 1 213 . 1 1 19 19 VAL HG11 H 1 0.884 0.020 . 2 . . . . A 19 VAL HG11 . 34109 1 214 . 1 1 19 19 VAL HG12 H 1 0.884 0.020 . 2 . . . . A 19 VAL HG12 . 34109 1 215 . 1 1 19 19 VAL HG13 H 1 0.884 0.020 . 2 . . . . A 19 VAL HG13 . 34109 1 216 . 1 1 19 19 VAL HG21 H 1 1.074 0.020 . 2 . . . . A 19 VAL HG21 . 34109 1 217 . 1 1 19 19 VAL HG22 H 1 1.074 0.020 . 2 . . . . A 19 VAL HG22 . 34109 1 218 . 1 1 19 19 VAL HG23 H 1 1.074 0.020 . 2 . . . . A 19 VAL HG23 . 34109 1 219 . 1 1 19 19 VAL C C 13 178.281 0.400 . 1 . . . . A 19 VAL C . 34109 1 220 . 1 1 19 19 VAL CA C 13 66.324 0.400 . 1 . . . . A 19 VAL CA . 34109 1 221 . 1 1 19 19 VAL CB C 13 31.323 0.400 . 1 . . . . A 19 VAL CB . 34109 1 222 . 1 1 19 19 VAL CG1 C 13 21.160 0.400 . 2 . . . . A 19 VAL CG1 . 34109 1 223 . 1 1 19 19 VAL CG2 C 13 22.942 0.400 . 2 . . . . A 19 VAL CG2 . 34109 1 224 . 1 1 19 19 VAL N N 15 120.511 0.400 . 1 . . . . A 19 VAL N . 34109 1 225 . 1 1 20 20 LEU H H 1 8.272 0.020 . 1 . . . . A 20 LEU H . 34109 1 226 . 1 1 20 20 LEU HA H 1 4.035 0.020 . 1 . . . . A 20 LEU HA . 34109 1 227 . 1 1 20 20 LEU HB2 H 1 1.904 0.020 . 2 . . . . A 20 LEU HB2 . 34109 1 228 . 1 1 20 20 LEU HB3 H 1 1.679 0.020 . 2 . . . . A 20 LEU HB3 . 34109 1 229 . 1 1 20 20 LEU HG H 1 1.815 0.020 . 1 . . . . A 20 LEU HG . 34109 1 230 . 1 1 20 20 LEU HD11 H 1 0.840 0.020 . 2 . . . . A 20 LEU HD11 . 34109 1 231 . 1 1 20 20 LEU HD12 H 1 0.840 0.020 . 2 . . . . A 20 LEU HD12 . 34109 1 232 . 1 1 20 20 LEU HD13 H 1 0.840 0.020 . 2 . . . . A 20 LEU HD13 . 34109 1 233 . 1 1 20 20 LEU HD21 H 1 0.876 0.020 . 2 . . . . A 20 LEU HD21 . 34109 1 234 . 1 1 20 20 LEU HD22 H 1 0.876 0.020 . 2 . . . . A 20 LEU HD22 . 34109 1 235 . 1 1 20 20 LEU HD23 H 1 0.876 0.020 . 2 . . . . A 20 LEU HD23 . 34109 1 236 . 1 1 20 20 LEU C C 13 177.664 0.400 . 1 . . . . A 20 LEU C . 34109 1 237 . 1 1 20 20 LEU CA C 13 58.393 0.400 . 1 . . . . A 20 LEU CA . 34109 1 238 . 1 1 20 20 LEU CB C 13 41.321 0.400 . 1 . . . . A 20 LEU CB . 34109 1 239 . 1 1 20 20 LEU CG C 13 26.565 0.400 . 1 . . . . A 20 LEU CG . 34109 1 240 . 1 1 20 20 LEU CD1 C 13 24.604 0.400 . 2 . . . . A 20 LEU CD1 . 34109 1 241 . 1 1 20 20 LEU CD2 C 13 23.435 0.400 . 2 . . . . A 20 LEU CD2 . 34109 1 242 . 1 1 20 20 LEU N N 15 122.012 0.400 . 1 . . . . A 20 LEU N . 34109 1 243 . 1 1 21 21 VAL H H 1 8.506 0.020 . 1 . . . . A 21 VAL H . 34109 1 244 . 1 1 21 21 VAL HA H 1 3.506 0.020 . 1 . . . . A 21 VAL HA . 34109 1 245 . 1 1 21 21 VAL HB H 1 2.206 0.020 . 1 . . . . A 21 VAL HB . 34109 1 246 . 1 1 21 21 VAL HG11 H 1 0.891 0.020 . 2 . . . . A 21 VAL HG11 . 34109 1 247 . 1 1 21 21 VAL HG12 H 1 0.891 0.020 . 2 . . . . A 21 VAL HG12 . 34109 1 248 . 1 1 21 21 VAL HG13 H 1 0.891 0.020 . 2 . . . . A 21 VAL HG13 . 34109 1 249 . 1 1 21 21 VAL HG21 H 1 1.059 0.020 . 2 . . . . A 21 VAL HG21 . 34109 1 250 . 1 1 21 21 VAL HG22 H 1 1.059 0.020 . 2 . . . . A 21 VAL HG22 . 34109 1 251 . 1 1 21 21 VAL HG23 H 1 1.059 0.020 . 2 . . . . A 21 VAL HG23 . 34109 1 252 . 1 1 21 21 VAL C C 13 177.136 0.400 . 1 . . . . A 21 VAL C . 34109 1 253 . 1 1 21 21 VAL CA C 13 67.381 0.400 . 1 . . . . A 21 VAL CA . 34109 1 254 . 1 1 21 21 VAL CB C 13 31.102 0.400 . 1 . . . . A 21 VAL CB . 34109 1 255 . 1 1 21 21 VAL CG1 C 13 21.069 0.400 . 2 . . . . A 21 VAL CG1 . 34109 1 256 . 1 1 21 21 VAL CG2 C 13 22.876 0.400 . 2 . . . . A 21 VAL CG2 . 34109 1 257 . 1 1 21 21 VAL N N 15 117.715 0.400 . 1 . . . . A 21 VAL N . 34109 1 258 . 1 1 22 22 VAL H H 1 8.309 0.020 . 1 . . . . A 22 VAL H . 34109 1 259 . 1 1 22 22 VAL HA H 1 3.492 0.020 . 1 . . . . A 22 VAL HA . 34109 1 260 . 1 1 22 22 VAL HB H 1 2.163 0.020 . 1 . . . . A 22 VAL HB . 34109 1 261 . 1 1 22 22 VAL HG11 H 1 0.888 0.020 . 2 . . . . A 22 VAL HG11 . 34109 1 262 . 1 1 22 22 VAL HG12 H 1 0.888 0.020 . 2 . . . . A 22 VAL HG12 . 34109 1 263 . 1 1 22 22 VAL HG13 H 1 0.888 0.020 . 2 . . . . A 22 VAL HG13 . 34109 1 264 . 1 1 22 22 VAL HG21 H 1 1.084 0.020 . 2 . . . . A 22 VAL HG21 . 34109 1 265 . 1 1 22 22 VAL HG22 H 1 1.084 0.020 . 2 . . . . A 22 VAL HG22 . 34109 1 266 . 1 1 22 22 VAL HG23 H 1 1.084 0.020 . 2 . . . . A 22 VAL HG23 . 34109 1 267 . 1 1 22 22 VAL C C 13 176.850 0.400 . 1 . . . . A 22 VAL C . 34109 1 268 . 1 1 22 22 VAL CA C 13 67.010 0.400 . 1 . . . . A 22 VAL CA . 34109 1 269 . 1 1 22 22 VAL CB C 13 31.000 0.400 . 1 . . . . A 22 VAL CB . 34109 1 270 . 1 1 22 22 VAL CG1 C 13 21.076 0.400 . 2 . . . . A 22 VAL CG1 . 34109 1 271 . 1 1 22 22 VAL CG2 C 13 23.401 0.400 . 2 . . . . A 22 VAL CG2 . 34109 1 272 . 1 1 22 22 VAL N N 15 117.251 0.400 . 1 . . . . A 22 VAL N . 34109 1 273 . 1 1 23 23 SER H H 1 8.181 0.020 . 1 . . . . A 23 SER H . 34109 1 274 . 1 1 23 23 SER HA H 1 4.101 0.020 . 1 . . . . A 23 SER HA . 34109 1 275 . 1 1 23 23 SER HB2 H 1 3.834 0.020 . 2 . . . . A 23 SER HB2 . 34109 1 276 . 1 1 23 23 SER HB3 H 1 3.614 0.020 . 2 . . . . A 23 SER HB3 . 34109 1 277 . 1 1 23 23 SER C C 13 175.000 0.400 . 1 . . . . A 23 SER C . 34109 1 278 . 1 1 23 23 SER CA C 13 63.452 0.400 . 1 . . . . A 23 SER CA . 34109 1 279 . 1 1 23 23 SER CB C 13 62.733 0.400 . 1 . . . . A 23 SER CB . 34109 1 280 . 1 1 23 23 SER N N 15 115.665 0.400 . 1 . . . . A 23 SER N . 34109 1 281 . 1 1 24 24 VAL H H 1 8.125 0.020 . 1 . . . . A 24 VAL H . 34109 1 282 . 1 1 24 24 VAL HA H 1 3.560 0.020 . 1 . . . . A 24 VAL HA . 34109 1 283 . 1 1 24 24 VAL HB H 1 2.270 0.020 . 1 . . . . A 24 VAL HB . 34109 1 284 . 1 1 24 24 VAL HG11 H 1 0.942 0.020 . 2 . . . . A 24 VAL HG11 . 34109 1 285 . 1 1 24 24 VAL HG12 H 1 0.942 0.020 . 2 . . . . A 24 VAL HG12 . 34109 1 286 . 1 1 24 24 VAL HG13 H 1 0.942 0.020 . 2 . . . . A 24 VAL HG13 . 34109 1 287 . 1 1 24 24 VAL HG21 H 1 1.059 0.020 . 2 . . . . A 24 VAL HG21 . 34109 1 288 . 1 1 24 24 VAL HG22 H 1 1.059 0.020 . 2 . . . . A 24 VAL HG22 . 34109 1 289 . 1 1 24 24 VAL HG23 H 1 1.059 0.020 . 2 . . . . A 24 VAL HG23 . 34109 1 290 . 1 1 24 24 VAL C C 13 177.400 0.400 . 1 . . . . A 24 VAL C . 34109 1 291 . 1 1 24 24 VAL CA C 13 66.806 0.400 . 1 . . . . A 24 VAL CA . 34109 1 292 . 1 1 24 24 VAL CB C 13 31.112 0.400 . 1 . . . . A 24 VAL CB . 34109 1 293 . 1 1 24 24 VAL CG1 C 13 21.403 0.400 . 2 . . . . A 24 VAL CG1 . 34109 1 294 . 1 1 24 24 VAL CG2 C 13 23.084 0.400 . 2 . . . . A 24 VAL CG2 . 34109 1 295 . 1 1 24 24 VAL N N 15 120.748 0.400 . 1 . . . . A 24 VAL N . 34109 1 296 . 1 1 25 25 VAL H H 1 8.290 0.020 . 1 . . . . A 25 VAL H . 34109 1 297 . 1 1 25 25 VAL HA H 1 3.517 0.020 . 1 . . . . A 25 VAL HA . 34109 1 298 . 1 1 25 25 VAL HB H 1 2.318 0.020 . 1 . . . . A 25 VAL HB . 34109 1 299 . 1 1 25 25 VAL HG11 H 1 0.934 0.020 . 2 . . . . A 25 VAL HG11 . 34109 1 300 . 1 1 25 25 VAL HG12 H 1 0.934 0.020 . 2 . . . . A 25 VAL HG12 . 34109 1 301 . 1 1 25 25 VAL HG13 H 1 0.934 0.020 . 2 . . . . A 25 VAL HG13 . 34109 1 302 . 1 1 25 25 VAL HG21 H 1 1.063 0.020 . 2 . . . . A 25 VAL HG21 . 34109 1 303 . 1 1 25 25 VAL HG22 H 1 1.063 0.020 . 2 . . . . A 25 VAL HG22 . 34109 1 304 . 1 1 25 25 VAL HG23 H 1 1.063 0.020 . 2 . . . . A 25 VAL HG23 . 34109 1 305 . 1 1 25 25 VAL C C 13 176.993 0.400 . 1 . . . . A 25 VAL C . 34109 1 306 . 1 1 25 25 VAL CA C 13 67.407 0.400 . 1 . . . . A 25 VAL CA . 34109 1 307 . 1 1 25 25 VAL CB C 13 31.120 0.400 . 1 . . . . A 25 VAL CB . 34109 1 308 . 1 1 25 25 VAL CG1 C 13 21.280 0.400 . 2 . . . . A 25 VAL CG1 . 34109 1 309 . 1 1 25 25 VAL CG2 C 13 23.080 0.400 . 2 . . . . A 25 VAL CG2 . 34109 1 310 . 1 1 25 25 VAL N N 15 118.655 0.400 . 1 . . . . A 25 VAL N . 34109 1 311 . 1 1 26 26 ALA H H 1 8.811 0.020 . 1 . . . . A 26 ALA H . 34109 1 312 . 1 1 26 26 ALA HA H 1 4.013 0.020 . 1 . . . . A 26 ALA HA . 34109 1 313 . 1 1 26 26 ALA HB1 H 1 1.569 0.020 . 1 . . . . A 26 ALA HB1 . 34109 1 314 . 1 1 26 26 ALA HB2 H 1 1.569 0.020 . 1 . . . . A 26 ALA HB2 . 34109 1 315 . 1 1 26 26 ALA HB3 H 1 1.569 0.020 . 1 . . . . A 26 ALA HB3 . 34109 1 316 . 1 1 26 26 ALA C C 13 178.886 0.400 . 1 . . . . A 26 ALA C . 34109 1 317 . 1 1 26 26 ALA CA C 13 55.733 0.400 . 1 . . . . A 26 ALA CA . 34109 1 318 . 1 1 26 26 ALA CB C 13 17.930 0.400 . 1 . . . . A 26 ALA CB . 34109 1 319 . 1 1 26 26 ALA N N 15 120.756 0.400 . 1 . . . . A 26 ALA N . 34109 1 320 . 1 1 27 27 VAL H H 1 8.225 0.020 . 1 . . . . A 27 VAL H . 34109 1 321 . 1 1 27 27 VAL HA H 1 3.684 0.020 . 1 . . . . A 27 VAL HA . 34109 1 322 . 1 1 27 27 VAL HB H 1 2.334 0.020 . 1 . . . . A 27 VAL HB . 34109 1 323 . 1 1 27 27 VAL HG11 H 1 1.013 0.020 . 2 . . . . A 27 VAL HG11 . 34109 1 324 . 1 1 27 27 VAL HG12 H 1 1.013 0.020 . 2 . . . . A 27 VAL HG12 . 34109 1 325 . 1 1 27 27 VAL HG13 H 1 1.013 0.020 . 2 . . . . A 27 VAL HG13 . 34109 1 326 . 1 1 27 27 VAL HG21 H 1 1.155 0.020 . 2 . . . . A 27 VAL HG21 . 34109 1 327 . 1 1 27 27 VAL HG22 H 1 1.155 0.020 . 2 . . . . A 27 VAL HG22 . 34109 1 328 . 1 1 27 27 VAL HG23 H 1 1.155 0.020 . 2 . . . . A 27 VAL HG23 . 34109 1 329 . 1 1 27 27 VAL C C 13 177.510 0.400 . 1 . . . . A 27 VAL C . 34109 1 330 . 1 1 27 27 VAL CA C 13 66.754 0.400 . 1 . . . . A 27 VAL CA . 34109 1 331 . 1 1 27 27 VAL CB C 13 31.074 0.400 . 1 . . . . A 27 VAL CB . 34109 1 332 . 1 1 27 27 VAL CG1 C 13 21.657 0.400 . 2 . . . . A 27 VAL CG1 . 34109 1 333 . 1 1 27 27 VAL CG2 C 13 23.335 0.400 . 2 . . . . A 27 VAL CG2 . 34109 1 334 . 1 1 27 27 VAL N N 15 116.501 0.400 . 1 . . . . A 27 VAL N . 34109 1 335 . 1 1 28 28 LEU H H 1 8.380 0.020 . 1 . . . . A 28 LEU H . 34109 1 336 . 1 1 28 28 LEU HA H 1 4.211 0.020 . 1 . . . . A 28 LEU HA . 34109 1 337 . 1 1 28 28 LEU HB2 H 1 2.307 0.020 . 2 . . . . A 28 LEU HB2 . 34109 1 338 . 1 1 28 28 LEU HB3 H 1 1.523 0.020 . 2 . . . . A 28 LEU HB3 . 34109 1 339 . 1 1 28 28 LEU HG H 1 2.196 0.020 . 1 . . . . A 28 LEU HG . 34109 1 340 . 1 1 28 28 LEU HD11 H 1 0.901 0.020 . 2 . . . . A 28 LEU HD11 . 34109 1 341 . 1 1 28 28 LEU HD12 H 1 0.901 0.020 . 2 . . . . A 28 LEU HD12 . 34109 1 342 . 1 1 28 28 LEU HD13 H 1 0.901 0.020 . 2 . . . . A 28 LEU HD13 . 34109 1 343 . 1 1 28 28 LEU HD21 H 1 0.953 0.020 . 2 . . . . A 28 LEU HD21 . 34109 1 344 . 1 1 28 28 LEU HD22 H 1 0.953 0.020 . 2 . . . . A 28 LEU HD22 . 34109 1 345 . 1 1 28 28 LEU HD23 H 1 0.953 0.020 . 2 . . . . A 28 LEU HD23 . 34109 1 346 . 1 1 28 28 LEU C C 13 178.974 0.400 . 1 . . . . A 28 LEU C . 34109 1 347 . 1 1 28 28 LEU CA C 13 58.234 0.400 . 1 . . . . A 28 LEU CA . 34109 1 348 . 1 1 28 28 LEU CB C 13 41.540 0.400 . 1 . . . . A 28 LEU CB . 34109 1 349 . 1 1 28 28 LEU CG C 13 26.433 0.400 . 1 . . . . A 28 LEU CG . 34109 1 350 . 1 1 28 28 LEU CD1 C 13 25.867 0.400 . 2 . . . . A 28 LEU CD1 . 34109 1 351 . 1 1 28 28 LEU CD2 C 13 22.937 0.400 . 2 . . . . A 28 LEU CD2 . 34109 1 352 . 1 1 28 28 LEU N N 15 119.755 0.400 . 1 . . . . A 28 LEU N . 34109 1 353 . 1 1 29 29 VAL H H 1 9.028 0.020 . 1 . . . . A 29 VAL H . 34109 1 354 . 1 1 29 29 VAL HA H 1 3.800 0.020 . 1 . . . . A 29 VAL HA . 34109 1 355 . 1 1 29 29 VAL HB H 1 2.393 0.020 . 1 . . . . A 29 VAL HB . 34109 1 356 . 1 1 29 29 VAL HG11 H 1 1.122 0.020 . 2 . . . . A 29 VAL HG11 . 34109 1 357 . 1 1 29 29 VAL HG12 H 1 1.122 0.020 . 2 . . . . A 29 VAL HG12 . 34109 1 358 . 1 1 29 29 VAL HG13 H 1 1.122 0.020 . 2 . . . . A 29 VAL HG13 . 34109 1 359 . 1 1 29 29 VAL HG21 H 1 1.148 0.020 . 2 . . . . A 29 VAL HG21 . 34109 1 360 . 1 1 29 29 VAL HG22 H 1 1.148 0.020 . 2 . . . . A 29 VAL HG22 . 34109 1 361 . 1 1 29 29 VAL HG23 H 1 1.148 0.020 . 2 . . . . A 29 VAL HG23 . 34109 1 362 . 1 1 29 29 VAL C C 13 178.038 0.400 . 1 . . . . A 29 VAL C . 34109 1 363 . 1 1 29 29 VAL CA C 13 66.947 0.400 . 1 . . . . A 29 VAL CA . 34109 1 364 . 1 1 29 29 VAL CB C 13 31.226 0.400 . 1 . . . . A 29 VAL CB . 34109 1 365 . 1 1 29 29 VAL CG1 C 13 22.128 0.400 . 2 . . . . A 29 VAL CG1 . 34109 1 366 . 1 1 29 29 VAL CG2 C 13 23.430 0.400 . 2 . . . . A 29 VAL CG2 . 34109 1 367 . 1 1 29 29 VAL N N 15 119.409 0.400 . 1 . . . . A 29 VAL N . 34109 1 368 . 1 1 30 30 TYR H H 1 8.814 0.020 . 1 . . . . A 30 TYR H . 34109 1 369 . 1 1 30 30 TYR HA H 1 4.365 0.020 . 1 . . . . A 30 TYR HA . 34109 1 370 . 1 1 30 30 TYR HB2 H 1 3.365 0.020 . 2 . . . . A 30 TYR HB2 . 34109 1 371 . 1 1 30 30 TYR HB3 H 1 3.177 0.020 . 2 . . . . A 30 TYR HB3 . 34109 1 372 . 1 1 30 30 TYR HD1 H 1 6.914 0.020 . 1 . . . . A 30 TYR HD1 . 34109 1 373 . 1 1 30 30 TYR HD2 H 1 6.914 0.020 . 1 . . . . A 30 TYR HD2 . 34109 1 374 . 1 1 30 30 TYR C C 13 176.883 0.400 . 1 . . . . A 30 TYR C . 34109 1 375 . 1 1 30 30 TYR CA C 13 61.919 0.400 . 1 . . . . A 30 TYR CA . 34109 1 376 . 1 1 30 30 TYR CB C 13 38.672 0.400 . 1 . . . . A 30 TYR CB . 34109 1 377 . 1 1 30 30 TYR CD1 C 13 132.419 0.400 . 3 . . . . A 30 TYR CD1 . 34109 1 378 . 1 1 30 30 TYR CE1 C 13 117.973 0.400 . 3 . . . . A 30 TYR CE1 . 34109 1 379 . 1 1 30 30 TYR N N 15 121.140 0.400 . 1 . . . . A 30 TYR N . 34109 1 380 . 1 1 31 31 LYS H H 1 8.734 0.020 . 1 . . . . A 31 LYS H . 34109 1 381 . 1 1 31 31 LYS HA H 1 3.878 0.020 . 1 . . . . A 31 LYS HA . 34109 1 382 . 1 1 31 31 LYS HB2 H 1 1.862 0.020 . 2 . . . . A 31 LYS HB2 . 34109 1 383 . 1 1 31 31 LYS HB3 H 1 1.558 0.020 . 2 . . . . A 31 LYS HB3 . 34109 1 384 . 1 1 31 31 LYS HG3 H 1 1.354 0.020 . 2 . . . . A 31 LYS HG3 . 34109 1 385 . 1 1 31 31 LYS HD2 H 1 1.595 0.020 . 2 . . . . A 31 LYS HD2 . 34109 1 386 . 1 1 31 31 LYS HD3 H 1 1.595 0.020 . 2 . . . . A 31 LYS HD3 . 34109 1 387 . 1 1 31 31 LYS HE2 H 1 2.824 0.020 . 2 . . . . A 31 LYS HE2 . 34109 1 388 . 1 1 31 31 LYS HE3 H 1 2.824 0.020 . 2 . . . . A 31 LYS HE3 . 34109 1 389 . 1 1 31 31 LYS C C 13 177.796 0.400 . 1 . . . . A 31 LYS C . 34109 1 390 . 1 1 31 31 LYS CA C 13 57.970 0.400 . 1 . . . . A 31 LYS CA . 34109 1 391 . 1 1 31 31 LYS CB C 13 32.138 0.400 . 1 . . . . A 31 LYS CB . 34109 1 392 . 1 1 31 31 LYS CG C 13 24.679 0.400 . 1 . . . . A 31 LYS CG . 34109 1 393 . 1 1 31 31 LYS CD C 13 28.197 0.400 . 1 . . . . A 31 LYS CD . 34109 1 394 . 1 1 31 31 LYS CE C 13 41.275 0.400 . 1 . . . . A 31 LYS CE . 34109 1 395 . 1 1 31 31 LYS N N 15 115.710 0.400 . 1 . . . . A 31 LYS N . 34109 1 396 . 1 1 32 32 PHE H H 1 8.520 0.020 . 1 . . . . A 32 PHE H . 34109 1 397 . 1 1 32 32 PHE HA H 1 4.662 0.020 . 1 . . . . A 32 PHE HA . 34109 1 398 . 1 1 32 32 PHE HB2 H 1 3.077 0.020 . 2 . . . . A 32 PHE HB2 . 34109 1 399 . 1 1 32 32 PHE HB3 H 1 3.077 0.020 . 2 . . . . A 32 PHE HB3 . 34109 1 400 . 1 1 32 32 PHE HD1 H 1 7.381 0.020 . 1 . . . . A 32 PHE HD1 . 34109 1 401 . 1 1 32 32 PHE HD2 H 1 7.381 0.020 . 1 . . . . A 32 PHE HD2 . 34109 1 402 . 1 1 32 32 PHE HE1 H 1 7.246 0.020 . 1 . . . . A 32 PHE HE1 . 34109 1 403 . 1 1 32 32 PHE HE2 H 1 7.246 0.020 . 1 . . . . A 32 PHE HE2 . 34109 1 404 . 1 1 32 32 PHE HZ H 1 7.214 0.020 . 1 . . . . A 32 PHE HZ . 34109 1 405 . 1 1 32 32 PHE C C 13 176.211 0.400 . 1 . . . . A 32 PHE C . 34109 1 406 . 1 1 32 32 PHE CA C 13 59.705 0.400 . 1 . . . . A 32 PHE CA . 34109 1 407 . 1 1 32 32 PHE CB C 13 39.731 0.400 . 1 . . . . A 32 PHE CB . 34109 1 408 . 1 1 32 32 PHE CD1 C 13 131.739 0.400 . 3 . . . . A 32 PHE CD1 . 34109 1 409 . 1 1 32 32 PHE CE1 C 13 130.620 0.400 . 3 . . . . A 32 PHE CE1 . 34109 1 410 . 1 1 32 32 PHE CZ C 13 129.031 0.400 . 1 . . . . A 32 PHE CZ . 34109 1 411 . 1 1 32 32 PHE N N 15 114.197 0.400 . 1 . . . . A 32 PHE N . 34109 1 412 . 1 1 33 33 TYR H H 1 8.530 0.020 . 1 . . . . A 33 TYR H . 34109 1 413 . 1 1 33 33 TYR HA H 1 4.585 0.020 . 1 . . . . A 33 TYR HA . 34109 1 414 . 1 1 33 33 TYR HB2 H 1 2.945 0.020 . 2 . . . . A 33 TYR HB2 . 34109 1 415 . 1 1 33 33 TYR HB3 H 1 2.945 0.020 . 2 . . . . A 33 TYR HB3 . 34109 1 416 . 1 1 33 33 TYR HD1 H 1 6.774 0.020 . 1 . . . . A 33 TYR HD1 . 34109 1 417 . 1 1 33 33 TYR HD2 H 1 6.774 0.020 . 1 . . . . A 33 TYR HD2 . 34109 1 418 . 1 1 33 33 TYR HE1 H 1 6.679 0.020 . 1 . . . . A 33 TYR HE1 . 34109 1 419 . 1 1 33 33 TYR HE2 H 1 6.679 0.020 . 1 . . . . A 33 TYR HE2 . 34109 1 420 . 1 1 33 33 TYR C C 13 175.507 0.400 . 1 . . . . A 33 TYR C . 34109 1 421 . 1 1 33 33 TYR CA C 13 60.028 0.400 . 1 . . . . A 33 TYR CA . 34109 1 422 . 1 1 33 33 TYR CB C 13 40.214 0.400 . 1 . . . . A 33 TYR CB . 34109 1 423 . 1 1 33 33 TYR CD1 C 13 132.365 0.400 . 3 . . . . A 33 TYR CD1 . 34109 1 424 . 1 1 33 33 TYR CE1 C 13 117.724 0.400 . 3 . . . . A 33 TYR CE1 . 34109 1 425 . 1 1 33 33 TYR N N 15 117.157 0.400 . 1 . . . . A 33 TYR N . 34109 1 426 . 1 1 34 34 PHE H H 1 7.837 0.020 . 1 . . . . A 34 PHE H . 34109 1 427 . 1 1 34 34 PHE HA H 1 4.552 0.020 . 1 . . . . A 34 PHE HA . 34109 1 428 . 1 1 34 34 PHE HB2 H 1 3.111 0.020 . 2 . . . . A 34 PHE HB2 . 34109 1 429 . 1 1 34 34 PHE HB3 H 1 2.912 0.020 . 2 . . . . A 34 PHE HB3 . 34109 1 430 . 1 1 34 34 PHE HD1 H 1 7.341 0.020 . 1 . . . . A 34 PHE HD1 . 34109 1 431 . 1 1 34 34 PHE HD2 H 1 7.341 0.020 . 1 . . . . A 34 PHE HD2 . 34109 1 432 . 1 1 34 34 PHE HZ H 1 7.239 0.020 . 1 . . . . A 34 PHE HZ . 34109 1 433 . 1 1 34 34 PHE C C 13 173.998 0.400 . 1 . . . . A 34 PHE C . 34109 1 434 . 1 1 34 34 PHE CA C 13 57.974 0.400 . 1 . . . . A 34 PHE CA . 34109 1 435 . 1 1 34 34 PHE CB C 13 38.828 0.400 . 1 . . . . A 34 PHE CB . 34109 1 436 . 1 1 34 34 PHE CD1 C 13 132.079 0.400 . 3 . . . . A 34 PHE CD1 . 34109 1 437 . 1 1 34 34 PHE CE1 C 13 130.787 0.400 . 3 . . . . A 34 PHE CE1 . 34109 1 438 . 1 1 34 34 PHE CZ C 13 129.012 0.400 . 1 . . . . A 34 PHE CZ . 34109 1 439 . 1 1 34 34 PHE N N 15 117.244 0.400 . 1 . . . . A 34 PHE N . 34109 1 440 . 1 1 35 35 HIS H H 1 7.491 0.020 . 1 . . . . A 35 HIS H . 34109 1 441 . 1 1 35 35 HIS HA H 1 4.317 0.020 . 1 . . . . A 35 HIS HA . 34109 1 442 . 1 1 35 35 HIS HB2 H 1 3.224 0.020 . 2 . . . . A 35 HIS HB2 . 34109 1 443 . 1 1 35 35 HIS HB3 H 1 3.048 0.020 . 2 . . . . A 35 HIS HB3 . 34109 1 444 . 1 1 35 35 HIS HD2 H 1 7.127 0.020 . 1 . . . . A 35 HIS HD2 . 34109 1 445 . 1 1 35 35 HIS HE1 H 1 8.255 0.020 . 1 . . . . A 35 HIS HE1 . 34109 1 446 . 1 1 35 35 HIS CA C 13 57.096 0.400 . 1 . . . . A 35 HIS CA . 34109 1 447 . 1 1 35 35 HIS CB C 13 29.685 0.400 . 1 . . . . A 35 HIS CB . 34109 1 448 . 1 1 35 35 HIS CD2 C 13 119.669 0.400 . 1 . . . . A 35 HIS CD2 . 34109 1 449 . 1 1 35 35 HIS CE1 C 13 135.847 0.400 . 1 . . . . A 35 HIS CE1 . 34109 1 450 . 1 1 35 35 HIS N N 15 122.792 0.400 . 1 . . . . A 35 HIS N . 34109 1 stop_ save_