data_27032 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27032 _Entry.Title ; Chemical shift assignment of DANCER-3, a natively folded and dynamic pentamutant of the B1 domain of streptococcal protein G (GB1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-10 _Entry.Accession_date 2017-02-10 _Entry.Last_release_date 2017-02-10 _Entry.Original_release_date 2017-02-10 _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 . 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 Adam Damry . M. . . 27032 2 James Davey . A. . . 27032 3 Natalie Goto . K. . . 27032 4 Roberto Chica . A. . . 27032 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . ; Chica Lab, Department of Chemistry and Biomolecular Science, University of Ottawa ; . 27032 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27032 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 27032 '15N chemical shifts' 56 27032 '1H chemical shifts' 305 27032 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 . . 2017-11-30 2017-02-10 update BMRB 'update entry citation' 27032 1 . . 2017-10-10 2017-02-10 original author 'original release' 27032 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27030 DANCER-0 27032 BMRB 27031 DANCER-1 27032 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27032 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nchembio.2503 _Citation.PubMed_ID 29058725 _Citation.Full_citation . _Citation.Title ; Rational design of proteins that exchange on functional timescales. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 13 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 1280 _Citation.Page_last 1285 _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 James Davey . A. . . 27032 1 2 Adam Damry . M. . . 27032 1 3 Natalie Goto . K. . . 27032 1 4 Roberto Chica . A. . . 27032 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'computational design' 27032 1 'conformational exchange' 27032 1 dynamics 27032 1 immunoglobulin-binding 27032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27032 _Assembly.ID 1 _Assembly.Name DANCER-3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 DANCER-3 1 $DANCER-3 A . yes native no no . . . 27032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DANCER-3 _Entity.Sf_category entity _Entity.Sf_framecode DANCER-3 _Entity.Entry_ID 27032 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DANCER-3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHGMTFKLIINGKTL KGETTTEAVDAATAEKVFKQ YFNDNGLDGEWTYDDATKTF TITE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Numbering for chemical shift file starts at -7 (His-tag residues numbered -7 through 0) such that the GB1 initiating Met is numbered 1. ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _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 . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation Y3F/L7I/A34F/V39L/V54I _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 -7 MET . 27032 1 2 -6 HIS . 27032 1 3 -5 HIS . 27032 1 4 -4 HIS . 27032 1 5 -3 HIS . 27032 1 6 -2 HIS . 27032 1 7 -1 HIS . 27032 1 8 0 GLY . 27032 1 9 1 MET . 27032 1 10 2 THR . 27032 1 11 3 PHE . 27032 1 12 4 LYS . 27032 1 13 5 LEU . 27032 1 14 6 ILE . 27032 1 15 7 ILE . 27032 1 16 8 ASN . 27032 1 17 9 GLY . 27032 1 18 10 LYS . 27032 1 19 11 THR . 27032 1 20 12 LEU . 27032 1 21 13 LYS . 27032 1 22 14 GLY . 27032 1 23 15 GLU . 27032 1 24 16 THR . 27032 1 25 17 THR . 27032 1 26 18 THR . 27032 1 27 19 GLU . 27032 1 28 20 ALA . 27032 1 29 21 VAL . 27032 1 30 22 ASP . 27032 1 31 23 ALA . 27032 1 32 24 ALA . 27032 1 33 25 THR . 27032 1 34 26 ALA . 27032 1 35 27 GLU . 27032 1 36 28 LYS . 27032 1 37 29 VAL . 27032 1 38 30 PHE . 27032 1 39 31 LYS . 27032 1 40 32 GLN . 27032 1 41 33 TYR . 27032 1 42 34 PHE . 27032 1 43 35 ASN . 27032 1 44 36 ASP . 27032 1 45 37 ASN . 27032 1 46 38 GLY . 27032 1 47 39 LEU . 27032 1 48 40 ASP . 27032 1 49 41 GLY . 27032 1 50 42 GLU . 27032 1 51 43 TRP . 27032 1 52 44 THR . 27032 1 53 45 TYR . 27032 1 54 46 ASP . 27032 1 55 47 ASP . 27032 1 56 48 ALA . 27032 1 57 49 THR . 27032 1 58 50 LYS . 27032 1 59 51 THR . 27032 1 60 52 PHE . 27032 1 61 53 THR . 27032 1 62 54 ILE . 27032 1 63 55 THR . 27032 1 64 56 GLU . 27032 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 27032 1 . HIS 2 2 27032 1 . HIS 3 3 27032 1 . HIS 4 4 27032 1 . HIS 5 5 27032 1 . HIS 6 6 27032 1 . HIS 7 7 27032 1 . GLY 8 8 27032 1 . MET 9 9 27032 1 . THR 10 10 27032 1 . PHE 11 11 27032 1 . LYS 12 12 27032 1 . LEU 13 13 27032 1 . ILE 14 14 27032 1 . ILE 15 15 27032 1 . ASN 16 16 27032 1 . GLY 17 17 27032 1 . LYS 18 18 27032 1 . THR 19 19 27032 1 . LEU 20 20 27032 1 . LYS 21 21 27032 1 . GLY 22 22 27032 1 . GLU 23 23 27032 1 . THR 24 24 27032 1 . THR 25 25 27032 1 . THR 26 26 27032 1 . GLU 27 27 27032 1 . ALA 28 28 27032 1 . VAL 29 29 27032 1 . ASP 30 30 27032 1 . ALA 31 31 27032 1 . ALA 32 32 27032 1 . THR 33 33 27032 1 . ALA 34 34 27032 1 . GLU 35 35 27032 1 . LYS 36 36 27032 1 . VAL 37 37 27032 1 . PHE 38 38 27032 1 . LYS 39 39 27032 1 . GLN 40 40 27032 1 . TYR 41 41 27032 1 . PHE 42 42 27032 1 . ASN 43 43 27032 1 . ASP 44 44 27032 1 . ASN 45 45 27032 1 . GLY 46 46 27032 1 . LEU 47 47 27032 1 . ASP 48 48 27032 1 . GLY 49 49 27032 1 . GLU 50 50 27032 1 . TRP 51 51 27032 1 . THR 52 52 27032 1 . TYR 53 53 27032 1 . ASP 54 54 27032 1 . ASP 55 55 27032 1 . ALA 56 56 27032 1 . THR 57 57 27032 1 . LYS 58 58 27032 1 . THR 59 59 27032 1 . PHE 60 60 27032 1 . THR 61 61 27032 1 . ILE 62 62 27032 1 . THR 63 63 27032 1 . GLU 64 64 27032 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 27032 _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 $DANCER-3 . 1325 organism . 'Streptococcus sp. GX7805' 'Streptococcus sp. GX7805' . . Bacteria . Streptococcus 'Streptococcus sp. GX7805' . . . . . . . . . . . spg . 27032 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 27032 _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 $DANCER-3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pJ414 . . . 27032 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27032 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 DANCER-3 '[U-99% 13C; U-98% 15N]' . . 1 $DANCER-3 . . 1 . . mM . . . . 27032 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27032 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27032 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 DANCER-3 '[U-99% 13C; U-98% 15N]' . . 1 $DANCER-3 . . 1 . . mM . . . . 27032 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27032 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27032 _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' 10 . mM 27032 1 pH 7.4 . pH 27032 1 pressure 1 . atm 27032 1 temperature 298 . K 27032 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27032 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27032 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27032 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27032 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27032 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27032 2 'peak picking' 27032 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27032 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27032 _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 spectrometer_1 Bruker Avance . 600 . . . 27032 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 27032 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27032 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27032 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27032 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27032 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27032 1 6 '3D CCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27032 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27032 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27032 _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 0.00 na indirect 0.251449530 . . . . . 27032 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27032 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27032 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27032 _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 $chemical_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 3 '3D CBCA(CO)NH' . . . 27032 1 4 '3D HNCACB' . . . 27032 1 5 '3D HNCO' . . . 27032 1 6 '3D CCH-TOCSY' . . . 27032 1 7 '3D 1H-15N TOCSY' . . . 27032 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 27032 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 9 9 MET H H 1 8.4470 0.0000 . 1 . . . . . 1 MET H . 27032 1 2 . 1 1 9 9 MET HA H 1 4.6890 0.0000 . 1 . . . . . 1 MET HA . 27032 1 3 . 1 1 9 9 MET HB2 H 1 1.9400 0.0000 . 1 . . . . . 1 MET HB2 . 27032 1 4 . 1 1 9 9 MET HG2 H 1 2.4410 0.0000 . 2 . . . . . 1 MET HG2 . 27032 1 5 . 1 1 9 9 MET HG3 H 1 2.3420 0.0000 . 2 . . . . . 1 MET HG3 . 27032 1 6 . 1 1 9 9 MET C C 13 174.3320 0.0000 . 1 . . . . . 1 MET C . 27032 1 7 . 1 1 9 9 MET CA C 13 54.6910 0.0000 . 1 . . . . . 1 MET CA . 27032 1 8 . 1 1 9 9 MET CB C 13 35.2880 0.0000 . 1 . . . . . 1 MET CB . 27032 1 9 . 1 1 9 9 MET CG C 13 31.8990 0.0000 . 1 . . . . . 1 MET CG . 27032 1 10 . 1 1 9 9 MET N N 15 120.1200 0.0000 . 1 . . . . . 1 MET N . 27032 1 11 . 1 1 10 10 THR H H 1 8.1920 0.0000 . 1 . . . . . 2 THR H . 27032 1 12 . 1 1 10 10 THR HA H 1 4.7420 0.0000 . 1 . . . . . 2 THR HA . 27032 1 13 . 1 1 10 10 THR HB H 1 3.8890 0.0000 . 1 . . . . . 2 THR HB . 27032 1 14 . 1 1 10 10 THR HG21 H 1 1.1880 0.0000 . 1 . . . . . 2 THR HG21 . 27032 1 15 . 1 1 10 10 THR HG22 H 1 1.1880 0.0000 . 1 . . . . . 2 THR HG21 . 27032 1 16 . 1 1 10 10 THR HG23 H 1 1.1880 0.0000 . 1 . . . . . 2 THR HG21 . 27032 1 17 . 1 1 10 10 THR C C 13 174.3270 0.0000 . 1 . . . . . 2 THR C . 27032 1 18 . 1 1 10 10 THR CA C 13 63.8070 0.0000 . 1 . . . . . 2 THR CA . 27032 1 19 . 1 1 10 10 THR CB C 13 69.3840 0.0000 . 1 . . . . . 2 THR CB . 27032 1 20 . 1 1 10 10 THR CG2 C 13 22.1440 0.0000 . 1 . . . . . 2 THR CG2 . 27032 1 21 . 1 1 10 10 THR N N 15 117.1720 0.0000 . 1 . . . . . 2 THR N . 27032 1 22 . 1 1 11 11 PHE H H 1 9.4220 0.0000 . 1 . . . . . 3 PHE H . 27032 1 23 . 1 1 11 11 PHE HA H 1 5.3140 0.0000 . 1 . . . . . 3 PHE HA . 27032 1 24 . 1 1 11 11 PHE HB2 H 1 3.3190 0.0000 . 2 . . . . . 3 PHE HB2 . 27032 1 25 . 1 1 11 11 PHE HB3 H 1 2.9490 0.0000 . 2 . . . . . 3 PHE HB3 . 27032 1 26 . 1 1 11 11 PHE C C 13 174.3320 0.0000 . 1 . . . . . 3 PHE C . 27032 1 27 . 1 1 11 11 PHE CA C 13 57.4200 0.0000 . 1 . . . . . 3 PHE CA . 27032 1 28 . 1 1 11 11 PHE CB C 13 44.0510 0.0000 . 1 . . . . . 3 PHE CB . 27032 1 29 . 1 1 11 11 PHE N N 15 126.8300 0.0000 . 1 . . . . . 3 PHE N . 27032 1 30 . 1 1 12 12 LYS H H 1 8.8320 0.0000 . 1 . . . . . 4 LYS H . 27032 1 31 . 1 1 12 12 LYS HA H 1 5.4930 0.0000 . 1 . . . . . 4 LYS HA . 27032 1 32 . 1 1 12 12 LYS HB2 H 1 1.9740 0.0000 . 2 . . . . . 4 LYS HB2 . 27032 1 33 . 1 1 12 12 LYS HB3 H 1 1.8500 0.0000 . 2 . . . . . 4 LYS HB3 . 27032 1 34 . 1 1 12 12 LYS HG2 H 1 1.4690 0.0000 . 2 . . . . . 4 LYS HG2 . 27032 1 35 . 1 1 12 12 LYS HE2 H 1 2.8480 0.0000 . 2 . . . . . 4 LYS HE2 . 27032 1 36 . 1 1 12 12 LYS C C 13 173.2370 0.0000 . 1 . . . . . 4 LYS C . 27032 1 37 . 1 1 12 12 LYS CA C 13 54.7540 0.0000 . 1 . . . . . 4 LYS CA . 27032 1 38 . 1 1 12 12 LYS CB C 13 36.3850 0.0000 . 1 . . . . . 4 LYS CB . 27032 1 39 . 1 1 12 12 LYS CG C 13 25.8150 0.0000 . 1 . . . . . 4 LYS CG . 27032 1 40 . 1 1 12 12 LYS CD C 13 29.2420 0.0000 . 1 . . . . . 4 LYS CD . 27032 1 41 . 1 1 12 12 LYS CE C 13 41.8460 0.0000 . 1 . . . . . 4 LYS CE . 27032 1 42 . 1 1 12 12 LYS N N 15 122.1300 0.0000 . 1 . . . . . 4 LYS N . 27032 1 43 . 1 1 13 13 LEU H H 1 9.2640 0.0000 . 1 . . . . . 5 LEU H . 27032 1 44 . 1 1 13 13 LEU HA H 1 5.0050 0.0000 . 1 . . . . . 5 LEU HA . 27032 1 45 . 1 1 13 13 LEU HB2 H 1 0.9630 0.0000 . 2 . . . . . 5 LEU HB2 . 27032 1 46 . 1 1 13 13 LEU HB3 H 1 -0.7730 0.0000 . 2 . . . . . 5 LEU HB3 . 27032 1 47 . 1 1 13 13 LEU HG H 1 -0.0140 0.0000 . 1 . . . . . 5 LEU HG . 27032 1 48 . 1 1 13 13 LEU HD11 H 1 0.0160 0.0000 . 2 . . . . . 5 LEU HD11 . 27032 1 49 . 1 1 13 13 LEU HD12 H 1 0.0160 0.0000 . 2 . . . . . 5 LEU HD11 . 27032 1 50 . 1 1 13 13 LEU HD13 H 1 0.0160 0.0000 . 2 . . . . . 5 LEU HD11 . 27032 1 51 . 1 1 13 13 LEU C C 13 175.0800 0.0000 . 1 . . . . . 5 LEU C . 27032 1 52 . 1 1 13 13 LEU CA C 13 53.2770 0.0000 . 1 . . . . . 5 LEU CA . 27032 1 53 . 1 1 13 13 LEU CB C 13 42.6140 0.0000 . 1 . . . . . 5 LEU CB . 27032 1 54 . 1 1 13 13 LEU CG C 13 26.9160 0.0000 . 1 . . . . . 5 LEU CG . 27032 1 55 . 1 1 13 13 LEU CD1 C 13 24.4690 0.0000 . 2 . . . . . 5 LEU CD1 . 27032 1 56 . 1 1 13 13 LEU N N 15 126.8940 0.0000 . 1 . . . . . 5 LEU N . 27032 1 57 . 1 1 14 14 ILE H H 1 9.2340 0.0000 . 1 . . . . . 6 ILE H . 27032 1 58 . 1 1 14 14 ILE HA H 1 4.3160 0.0000 . 1 . . . . . 6 ILE HA . 27032 1 59 . 1 1 14 14 ILE HB H 1 1.9850 0.0000 . 1 . . . . . 6 ILE HB . 27032 1 60 . 1 1 14 14 ILE HG12 H 1 1.4350 0.0000 . 2 . . . . . 6 ILE HG12 . 27032 1 61 . 1 1 14 14 ILE HG13 H 1 1.1220 0.0000 . 2 . . . . . 6 ILE HG13 . 27032 1 62 . 1 1 14 14 ILE HG21 H 1 0.8080 0.0000 . 1 . . . . . 6 ILE HG21 . 27032 1 63 . 1 1 14 14 ILE HG22 H 1 0.8080 0.0000 . 1 . . . . . 6 ILE HG21 . 27032 1 64 . 1 1 14 14 ILE HG23 H 1 0.8080 0.0000 . 1 . . . . . 6 ILE HG21 . 27032 1 65 . 1 1 14 14 ILE HD11 H 1 0.7740 0.0000 . 1 . . . . . 6 ILE HD11 . 27032 1 66 . 1 1 14 14 ILE HD12 H 1 0.7740 0.0000 . 1 . . . . . 6 ILE HD11 . 27032 1 67 . 1 1 14 14 ILE HD13 H 1 0.7740 0.0000 . 1 . . . . . 6 ILE HD11 . 27032 1 68 . 1 1 14 14 ILE C C 13 174.5110 0.0000 . 1 . . . . . 6 ILE C . 27032 1 69 . 1 1 14 14 ILE CA C 13 60.5520 0.0000 . 1 . . . . . 6 ILE CA . 27032 1 70 . 1 1 14 14 ILE CB C 13 37.8560 0.0000 . 1 . . . . . 6 ILE CB . 27032 1 71 . 1 1 14 14 ILE CG1 C 13 27.7730 0.0000 . 1 . . . . . 6 ILE CG1 . 27032 1 72 . 1 1 14 14 ILE CG2 C 13 17.1260 0.0000 . 1 . . . . . 6 ILE CG2 . 27032 1 73 . 1 1 14 14 ILE CD1 C 13 12.8430 0.0000 . 1 . . . . . 6 ILE CD1 . 27032 1 74 . 1 1 14 14 ILE N N 15 127.8490 0.0000 . 1 . . . . . 6 ILE N . 27032 1 75 . 1 1 15 15 ILE H H 1 8.5880 0.0000 . 1 . . . . . 7 ILE H . 27032 1 76 . 1 1 15 15 ILE HA H 1 3.8860 0.0000 . 1 . . . . . 7 ILE HA . 27032 1 77 . 1 1 15 15 ILE HB H 1 1.3010 0.0000 . 1 . . . . . 7 ILE HB . 27032 1 78 . 1 1 15 15 ILE HG12 H 1 0.9420 0.0000 . 2 . . . . . 7 ILE HG12 . 27032 1 79 . 1 1 15 15 ILE HG13 H 1 0.0550 0.0000 . 2 . . . . . 7 ILE HG13 . 27032 1 80 . 1 1 15 15 ILE HG21 H 1 0.4600 0.0000 . 1 . . . . . 7 ILE HG21 . 27032 1 81 . 1 1 15 15 ILE HG22 H 1 0.4600 0.0000 . 1 . . . . . 7 ILE HG21 . 27032 1 82 . 1 1 15 15 ILE HG23 H 1 0.4600 0.0000 . 1 . . . . . 7 ILE HG21 . 27032 1 83 . 1 1 15 15 ILE HD11 H 1 0.2250 0.0000 . 1 . . . . . 7 ILE HD11 . 27032 1 84 . 1 1 15 15 ILE HD12 H 1 0.2250 0.0000 . 1 . . . . . 7 ILE HD11 . 27032 1 85 . 1 1 15 15 ILE HD13 H 1 0.2250 0.0000 . 1 . . . . . 7 ILE HD11 . 27032 1 86 . 1 1 15 15 ILE C C 13 174.9150 0.0000 . 1 . . . . . 7 ILE C . 27032 1 87 . 1 1 15 15 ILE CA C 13 60.8150 0.0000 . 1 . . . . . 7 ILE CA . 27032 1 88 . 1 1 15 15 ILE CB C 13 39.4620 0.0000 . 1 . . . . . 7 ILE CB . 27032 1 89 . 1 1 15 15 ILE CG1 C 13 27.6510 0.0000 . 1 . . . . . 7 ILE CG1 . 27032 1 90 . 1 1 15 15 ILE CG2 C 13 18.1050 0.0000 . 1 . . . . . 7 ILE CG2 . 27032 1 91 . 1 1 15 15 ILE CD1 C 13 15.1680 0.0000 . 1 . . . . . 7 ILE CD1 . 27032 1 92 . 1 1 15 15 ILE N N 15 126.5620 0.0000 . 1 . . . . . 7 ILE N . 27032 1 93 . 1 1 16 16 ASN H H 1 8.9580 0.0000 . 1 . . . . . 8 ASN H . 27032 1 94 . 1 1 16 16 ASN HA H 1 5.3360 0.0000 . 1 . . . . . 8 ASN HA . 27032 1 95 . 1 1 16 16 ASN HB2 H 1 3.0270 0.0000 . 2 . . . . . 8 ASN HB2 . 27032 1 96 . 1 1 16 16 ASN HB3 H 1 2.5790 0.0000 . 2 . . . . . 8 ASN HB3 . 27032 1 97 . 1 1 16 16 ASN C C 13 175.6310 0.0000 . 1 . . . . . 8 ASN C . 27032 1 98 . 1 1 16 16 ASN CA C 13 50.9790 0.0000 . 1 . . . . . 8 ASN CA . 27032 1 99 . 1 1 16 16 ASN CB C 13 37.7050 0.0000 . 1 . . . . . 8 ASN CB . 27032 1 100 . 1 1 16 16 ASN N N 15 129.7520 0.0000 . 1 . . . . . 8 ASN N . 27032 1 101 . 1 1 17 17 GLY H H 1 7.6140 0.0000 . 1 . . . . . 9 GLY H . 27032 1 102 . 1 1 17 17 GLY HA2 H 1 4.4840 0.0000 . 2 . . . . . 9 GLY HA2 . 27032 1 103 . 1 1 17 17 GLY HA3 H 1 4.0800 0.0000 . 2 . . . . . 9 GLY HA3 . 27032 1 104 . 1 1 17 17 GLY C C 13 173.8390 0.0000 . 1 . . . . . 9 GLY C . 27032 1 105 . 1 1 17 17 GLY CA C 13 44.4980 0.0000 . 1 . . . . . 9 GLY CA . 27032 1 106 . 1 1 17 17 GLY N N 15 109.2940 0.0000 . 1 . . . . . 9 GLY N . 27032 1 107 . 1 1 18 18 LYS H H 1 9.4850 0.0000 . 1 . . . . . 10 LYS H . 27032 1 108 . 1 1 18 18 LYS HA H 1 4.1140 0.0000 . 1 . . . . . 10 LYS HA . 27032 1 109 . 1 1 18 18 LYS HB2 H 1 1.8160 0.0000 . 2 . . . . . 10 LYS HB2 . 27032 1 110 . 1 1 18 18 LYS HG2 H 1 1.4800 0.0000 . 2 . . . . . 10 LYS HG2 . 27032 1 111 . 1 1 18 18 LYS HD2 H 1 1.6260 0.0000 . 2 . . . . . 10 LYS HD2 . 27032 1 112 . 1 1 18 18 LYS HE2 H 1 2.9820 0.0000 . 2 . . . . . 10 LYS HE2 . 27032 1 113 . 1 1 18 18 LYS C C 13 178.8800 0.0000 . 1 . . . . . 10 LYS C . 27032 1 114 . 1 1 18 18 LYS CA C 13 58.9310 0.0000 . 1 . . . . . 10 LYS CA . 27032 1 115 . 1 1 18 18 LYS CB C 13 32.7610 0.0000 . 1 . . . . . 10 LYS CB . 27032 1 116 . 1 1 18 18 LYS CG C 13 25.9370 0.0000 . 1 . . . . . 10 LYS CG . 27032 1 117 . 1 1 18 18 LYS CD C 13 29.1190 0.0000 . 1 . . . . . 10 LYS CD . 27032 1 118 . 1 1 18 18 LYS CE C 13 41.9690 0.0000 . 1 . . . . . 10 LYS CE . 27032 1 119 . 1 1 18 18 LYS N N 15 120.2870 0.0000 . 1 . . . . . 10 LYS N . 27032 1 120 . 1 1 19 19 THR H H 1 8.8830 0.0000 . 1 . . . . . 11 THR H . 27032 1 121 . 1 1 19 19 THR HA H 1 4.4500 0.0000 . 1 . . . . . 11 THR HA . 27032 1 122 . 1 1 19 19 THR HB H 1 4.2380 0.0000 . 1 . . . . . 11 THR HB . 27032 1 123 . 1 1 19 19 THR HG21 H 1 1.2000 0.0000 . 1 . . . . . 11 THR HG21 . 27032 1 124 . 1 1 19 19 THR HG22 H 1 1.2000 0.0000 . 1 . . . . . 11 THR HG21 . 27032 1 125 . 1 1 19 19 THR HG23 H 1 1.2000 0.0000 . 1 . . . . . 11 THR HG21 . 27032 1 126 . 1 1 19 19 THR C C 13 173.4020 0.0000 . 1 . . . . . 11 THR C . 27032 1 127 . 1 1 19 19 THR CA C 13 62.1710 0.0000 . 1 . . . . . 11 THR CA . 27032 1 128 . 1 1 19 19 THR CB C 13 70.2290 0.0000 . 1 . . . . . 11 THR CB . 27032 1 129 . 1 1 19 19 THR CG2 C 13 22.6330 0.0000 . 1 . . . . . 11 THR CG2 . 27032 1 130 . 1 1 19 19 THR N N 15 110.2850 0.0000 . 1 . . . . . 11 THR N . 27032 1 131 . 1 1 20 20 LEU H H 1 7.5360 0.0000 . 1 . . . . . 12 LEU H . 27032 1 132 . 1 1 20 20 LEU HA H 1 5.0780 0.0000 . 1 . . . . . 12 LEU HA . 27032 1 133 . 1 1 20 20 LEU HB2 H 1 1.3460 0.0000 . 2 . . . . . 12 LEU HB2 . 27032 1 134 . 1 1 20 20 LEU HB3 H 1 1.0090 0.0000 . 2 . . . . . 12 LEU HB3 . 27032 1 135 . 1 1 20 20 LEU HG H 1 1.3790 0.0000 . 1 . . . . . 12 LEU HG . 27032 1 136 . 1 1 20 20 LEU HD11 H 1 0.5280 0.0000 . 2 . . . . . 12 LEU HD11 . 27032 1 137 . 1 1 20 20 LEU HD12 H 1 0.5280 0.0000 . 2 . . . . . 12 LEU HD11 . 27032 1 138 . 1 1 20 20 LEU HD13 H 1 0.5280 0.0000 . 2 . . . . . 12 LEU HD11 . 27032 1 139 . 1 1 20 20 LEU C C 13 173.7150 0.0000 . 1 . . . . . 12 LEU C . 27032 1 140 . 1 1 20 20 LEU CA C 13 53.9050 0.0000 . 1 . . . . . 12 LEU CA . 27032 1 141 . 1 1 20 20 LEU CB C 13 45.4870 0.0000 . 1 . . . . . 12 LEU CB . 27032 1 142 . 1 1 20 20 LEU CG C 13 27.2840 0.0000 . 1 . . . . . 12 LEU CG . 27032 1 143 . 1 1 20 20 LEU CD1 C 13 25.3230 0.0000 . 2 . . . . . 12 LEU CD1 . 27032 1 144 . 1 1 20 20 LEU N N 15 126.4310 0.0000 . 1 . . . . . 12 LEU N . 27032 1 145 . 1 1 21 21 LYS H H 1 8.2350 0.0000 . 1 . . . . . 13 LYS H . 27032 1 146 . 1 1 21 21 LYS HA H 1 5.1910 0.0000 . 1 . . . . . 13 LYS HA . 27032 1 147 . 1 1 21 21 LYS HB2 H 1 1.9400 0.0000 . 2 . . . . . 13 LYS HB2 . 27032 1 148 . 1 1 21 21 LYS HB3 H 1 1.7160 0.0000 . 2 . . . . . 13 LYS HB3 . 27032 1 149 . 1 1 21 21 LYS HG2 H 1 1.4240 0.0000 . 2 . . . . . 13 LYS HG2 . 27032 1 150 . 1 1 21 21 LYS HD2 H 1 1.7830 0.0000 . 2 . . . . . 13 LYS HD2 . 27032 1 151 . 1 1 21 21 LYS HD3 H 1 1.6710 0.0000 . 2 . . . . . 13 LYS HD3 . 27032 1 152 . 1 1 21 21 LYS HE2 H 1 3.0300 0.0000 . 2 . . . . . 13 LYS HE2 . 27032 1 153 . 1 1 21 21 LYS C C 13 176.0750 0.0000 . 1 . . . . . 13 LYS C . 27032 1 154 . 1 1 21 21 LYS CA C 13 53.6940 0.0000 . 1 . . . . . 13 LYS CA . 27032 1 155 . 1 1 21 21 LYS CB C 13 36.5900 0.0000 . 1 . . . . . 13 LYS CB . 27032 1 156 . 1 1 21 21 LYS CG C 13 25.3260 0.0000 . 1 . . . . . 13 LYS CG . 27032 1 157 . 1 1 21 21 LYS CD C 13 29.3640 0.0000 . 1 . . . . . 13 LYS CD . 27032 1 158 . 1 1 21 21 LYS CE C 13 42.5810 0.0000 . 1 . . . . . 13 LYS CE . 27032 1 159 . 1 1 21 21 LYS N N 15 121.2210 0.0000 . 1 . . . . . 13 LYS N . 27032 1 160 . 1 1 22 22 GLY H H 1 8.3340 0.0000 . 1 . . . . . 14 GLY H . 27032 1 161 . 1 1 22 22 GLY HA2 H 1 4.9550 0.0000 . 2 . . . . . 14 GLY HA2 . 27032 1 162 . 1 1 22 22 GLY HA3 H 1 4.1820 0.0000 . 2 . . . . . 14 GLY HA3 . 27032 1 163 . 1 1 22 22 GLY C C 13 171.8110 0.0000 . 1 . . . . . 14 GLY C . 27032 1 164 . 1 1 22 22 GLY CA C 13 46.2750 0.0000 . 1 . . . . . 14 GLY CA . 27032 1 165 . 1 1 22 22 GLY N N 15 106.2440 0.0000 . 1 . . . . . 14 GLY N . 27032 1 166 . 1 1 23 23 GLU H H 1 8.5380 0.0000 . 1 . . . . . 15 GLU H . 27032 1 167 . 1 1 23 23 GLU HA H 1 5.6500 0.0000 . 1 . . . . . 15 GLU HA . 27032 1 168 . 1 1 23 23 GLU HB2 H 1 2.0180 0.0000 . 2 . . . . . 15 GLU HB2 . 27032 1 169 . 1 1 23 23 GLU HG2 H 1 2.3320 0.0000 . 2 . . . . . 15 GLU HG2 . 27032 1 170 . 1 1 23 23 GLU HG3 H 1 2.2200 0.0000 . 2 . . . . . 15 GLU HG3 . 27032 1 171 . 1 1 23 23 GLU C C 13 175.4210 0.0000 . 1 . . . . . 15 GLU C . 27032 1 172 . 1 1 23 23 GLU CA C 13 55.2520 0.0000 . 1 . . . . . 15 GLU CA . 27032 1 173 . 1 1 23 23 GLU CB C 13 33.5880 0.0000 . 1 . . . . . 15 GLU CB . 27032 1 174 . 1 1 23 23 GLU CG C 13 36.5840 0.0000 . 1 . . . . . 15 GLU CG . 27032 1 175 . 1 1 23 23 GLU N N 15 120.3490 0.0000 . 1 . . . . . 15 GLU N . 27032 1 176 . 1 1 24 24 THR H H 1 9.2470 0.0000 . 1 . . . . . 16 THR H . 27032 1 177 . 1 1 24 24 THR HA H 1 5.6610 0.0000 . 1 . . . . . 16 THR HA . 27032 1 178 . 1 1 24 24 THR HB H 1 4.3610 0.0000 . 1 . . . . . 16 THR HB . 27032 1 179 . 1 1 24 24 THR HG21 H 1 1.0320 0.0000 . 1 . . . . . 16 THR HG21 . 27032 1 180 . 1 1 24 24 THR HG22 H 1 1.0320 0.0000 . 1 . . . . . 16 THR HG21 . 27032 1 181 . 1 1 24 24 THR HG23 H 1 1.0320 0.0000 . 1 . . . . . 16 THR HG21 . 27032 1 182 . 1 1 24 24 THR C C 13 173.3880 0.0000 . 1 . . . . . 16 THR C . 27032 1 183 . 1 1 24 24 THR CA C 13 59.7380 0.0000 . 1 . . . . . 16 THR CA . 27032 1 184 . 1 1 24 24 THR CB C 13 73.3150 0.0000 . 1 . . . . . 16 THR CB . 27032 1 185 . 1 1 24 24 THR CG2 C 13 22.1440 0.0000 . 1 . . . . . 16 THR CG2 . 27032 1 186 . 1 1 24 24 THR N N 15 113.7160 0.0000 . 1 . . . . . 16 THR N . 27032 1 187 . 1 1 25 25 THR H H 1 9.7830 0.0000 . 1 . . . . . 17 THR H . 27032 1 188 . 1 1 25 25 THR HA H 1 5.9980 0.0000 . 1 . . . . . 17 THR HA . 27032 1 189 . 1 1 25 25 THR HB H 1 4.3280 0.0000 . 1 . . . . . 17 THR HB . 27032 1 190 . 1 1 25 25 THR HG21 H 1 1.2220 0.0000 . 1 . . . . . 17 THR HG21 . 27032 1 191 . 1 1 25 25 THR HG22 H 1 1.2220 0.0000 . 1 . . . . . 17 THR HG21 . 27032 1 192 . 1 1 25 25 THR HG23 H 1 1.2220 0.0000 . 1 . . . . . 17 THR HG21 . 27032 1 193 . 1 1 25 25 THR C C 13 173.6700 0.0000 . 1 . . . . . 17 THR C . 27032 1 194 . 1 1 25 25 THR CA C 13 59.9560 0.0000 . 1 . . . . . 17 THR CA . 27032 1 195 . 1 1 25 25 THR CB C 13 73.2100 0.0000 . 1 . . . . . 17 THR CB . 27032 1 196 . 1 1 25 25 THR CG2 C 13 21.5320 0.0000 . 1 . . . . . 17 THR CG2 . 27032 1 197 . 1 1 25 25 THR N N 15 110.9180 0.0000 . 1 . . . . . 17 THR N . 27032 1 198 . 1 1 26 26 THR H H 1 8.8840 0.0000 . 1 . . . . . 18 THR H . 27032 1 199 . 1 1 26 26 THR HA H 1 4.7870 0.0000 . 1 . . . . . 18 THR HA . 27032 1 200 . 1 1 26 26 THR HB H 1 3.9130 0.0000 . 1 . . . . . 18 THR HB . 27032 1 201 . 1 1 26 26 THR HG21 H 1 0.5050 0.0000 . 1 . . . . . 18 THR HG21 . 27032 1 202 . 1 1 26 26 THR HG22 H 1 0.5050 0.0000 . 1 . . . . . 18 THR HG21 . 27032 1 203 . 1 1 26 26 THR HG23 H 1 0.5050 0.0000 . 1 . . . . . 18 THR HG21 . 27032 1 204 . 1 1 26 26 THR C C 13 171.1750 0.0000 . 1 . . . . . 18 THR C . 27032 1 205 . 1 1 26 26 THR CA C 13 61.7460 0.0000 . 1 . . . . . 18 THR CA . 27032 1 206 . 1 1 26 26 THR CB C 13 70.8970 0.0000 . 1 . . . . . 18 THR CB . 27032 1 207 . 1 1 26 26 THR CG2 C 13 18.1050 0.0000 . 1 . . . . . 18 THR CG2 . 27032 1 208 . 1 1 26 26 THR N N 15 113.4780 0.0000 . 1 . . . . . 18 THR N . 27032 1 209 . 1 1 27 27 GLU H H 1 8.1050 0.0000 . 1 . . . . . 19 GLU H . 27032 1 210 . 1 1 27 27 GLU HA H 1 5.4930 0.0000 . 1 . . . . . 19 GLU HA . 27032 1 211 . 1 1 27 27 GLU HB2 H 1 1.9740 0.0000 . 2 . . . . . 19 GLU HB2 . 27032 1 212 . 1 1 27 27 GLU HG2 H 1 2.1860 0.0000 . 2 . . . . . 19 GLU HG2 . 27032 1 213 . 1 1 27 27 GLU C C 13 176.2190 0.0000 . 1 . . . . . 19 GLU C . 27032 1 214 . 1 1 27 27 GLU CA C 13 54.7810 0.0000 . 1 . . . . . 19 GLU CA . 27032 1 215 . 1 1 27 27 GLU CB C 13 31.2360 0.0000 . 1 . . . . . 19 GLU CB . 27032 1 216 . 1 1 27 27 GLU CG C 13 36.4620 0.0000 . 1 . . . . . 19 GLU CG . 27032 1 217 . 1 1 27 27 GLU N N 15 124.7090 0.0000 . 1 . . . . . 19 GLU N . 27032 1 218 . 1 1 28 28 ALA H H 1 9.4570 0.0000 . 1 . . . . . 20 ALA H . 27032 1 219 . 1 1 28 28 ALA HA H 1 4.9440 0.0000 . 1 . . . . . 20 ALA HA . 27032 1 220 . 1 1 28 28 ALA HB1 H 1 1.3460 0.0000 . 1 . . . . . 20 ALA HB1 . 27032 1 221 . 1 1 28 28 ALA HB2 H 1 1.3460 0.0000 . 1 . . . . . 20 ALA HB1 . 27032 1 222 . 1 1 28 28 ALA HB3 H 1 1.3460 0.0000 . 1 . . . . . 20 ALA HB1 . 27032 1 223 . 1 1 28 28 ALA C C 13 177.5080 0.0000 . 1 . . . . . 20 ALA C . 27032 1 224 . 1 1 28 28 ALA CA C 13 51.0170 0.0000 . 1 . . . . . 20 ALA CA . 27032 1 225 . 1 1 28 28 ALA CB C 13 23.5720 0.0000 . 1 . . . . . 20 ALA CB . 27032 1 226 . 1 1 28 28 ALA N N 15 125.4510 0.0000 . 1 . . . . . 20 ALA N . 27032 1 227 . 1 1 29 29 VAL H H 1 8.4750 0.0000 . 1 . . . . . 21 VAL H . 27032 1 228 . 1 1 29 29 VAL HA H 1 4.1590 0.0000 . 1 . . . . . 21 VAL HA . 27032 1 229 . 1 1 29 29 VAL HB H 1 2.1640 0.0000 . 1 . . . . . 21 VAL HB . 27032 1 230 . 1 1 29 29 VAL HG11 H 1 0.9420 0.0000 . 2 . . . . . 21 VAL HG11 . 27032 1 231 . 1 1 29 29 VAL HG12 H 1 0.9420 0.0000 . 2 . . . . . 21 VAL HG11 . 27032 1 232 . 1 1 29 29 VAL HG13 H 1 0.9420 0.0000 . 2 . . . . . 21 VAL HG11 . 27032 1 233 . 1 1 29 29 VAL HG21 H 1 0.9420 0.0000 . 2 . . . . . 21 VAL HG21 . 27032 1 234 . 1 1 29 29 VAL HG22 H 1 0.9420 0.0000 . 2 . . . . . 21 VAL HG21 . 27032 1 235 . 1 1 29 29 VAL HG23 H 1 0.9420 0.0000 . 2 . . . . . 21 VAL HG21 . 27032 1 236 . 1 1 29 29 VAL C C 13 174.8020 0.0000 . 1 . . . . . 21 VAL C . 27032 1 237 . 1 1 29 29 VAL CA C 13 63.8330 0.0000 . 1 . . . . . 21 VAL CA . 27032 1 238 . 1 1 29 29 VAL CB C 13 32.0700 0.0000 . 1 . . . . . 21 VAL CB . 27032 1 239 . 1 1 29 29 VAL CG1 C 13 21.4100 0.0000 . 1 . . . . . 21 VAL CG1 . 27032 1 240 . 1 1 29 29 VAL CG2 C 13 20.0630 0.0000 . 1 . . . . . 21 VAL CG2 . 27032 1 241 . 1 1 29 29 VAL N N 15 114.1750 0.0000 . 1 . . . . . 21 VAL N . 27032 1 242 . 1 1 30 30 ASP H H 1 7.2980 0.0000 . 1 . . . . . 22 ASP H . 27032 1 243 . 1 1 30 30 ASP HA H 1 4.6640 0.0000 . 1 . . . . . 22 ASP HA . 27032 1 244 . 1 1 30 30 ASP HB2 H 1 3.0050 0.0000 . 1 . . . . . 22 ASP HB2 . 27032 1 245 . 1 1 30 30 ASP C C 13 174.2300 0.0000 . 1 . . . . . 22 ASP C . 27032 1 246 . 1 1 30 30 ASP CA C 13 52.7810 0.0000 . 1 . . . . . 22 ASP CA . 27032 1 247 . 1 1 30 30 ASP CB C 13 42.3380 0.0000 . 1 . . . . . 22 ASP CB . 27032 1 248 . 1 1 30 30 ASP N N 15 113.6270 0.0000 . 1 . . . . . 22 ASP N . 27032 1 249 . 1 1 31 31 ALA H H 1 8.6610 0.0000 . 1 . . . . . 23 ALA H . 27032 1 250 . 1 1 31 31 ALA HA H 1 3.2400 0.0000 . 1 . . . . . 23 ALA HA . 27032 1 251 . 1 1 31 31 ALA HB1 H 1 1.2790 0.0000 . 1 . . . . . 23 ALA HB1 . 27032 1 252 . 1 1 31 31 ALA HB2 H 1 1.2790 0.0000 . 1 . . . . . 23 ALA HB1 . 27032 1 253 . 1 1 31 31 ALA HB3 H 1 1.2790 0.0000 . 1 . . . . . 23 ALA HB1 . 27032 1 254 . 1 1 31 31 ALA C C 13 179.1450 0.0000 . 1 . . . . . 23 ALA C . 27032 1 255 . 1 1 31 31 ALA CA C 13 54.9140 0.0000 . 1 . . . . . 23 ALA CA . 27032 1 256 . 1 1 31 31 ALA CB C 13 17.6650 0.0000 . 1 . . . . . 23 ALA CB . 27032 1 257 . 1 1 31 31 ALA N N 15 122.0730 0.0000 . 1 . . . . . 23 ALA N . 27032 1 258 . 1 1 32 32 ALA H H 1 8.1650 0.0000 . 1 . . . . . 24 ALA H . 27032 1 259 . 1 1 32 32 ALA HA H 1 4.0020 0.0000 . 1 . . . . . 24 ALA HA . 27032 1 260 . 1 1 32 32 ALA HB1 H 1 1.2900 0.0000 . 1 . . . . . 24 ALA HB1 . 27032 1 261 . 1 1 32 32 ALA HB2 H 1 1.2900 0.0000 . 1 . . . . . 24 ALA HB1 . 27032 1 262 . 1 1 32 32 ALA HB3 H 1 1.2900 0.0000 . 1 . . . . . 24 ALA HB1 . 27032 1 263 . 1 1 32 32 ALA C C 13 181.0330 0.0000 . 1 . . . . . 24 ALA C . 27032 1 264 . 1 1 32 32 ALA CA C 13 54.9310 0.0000 . 1 . . . . . 24 ALA CA . 27032 1 265 . 1 1 32 32 ALA CB C 13 17.8610 0.0000 . 1 . . . . . 24 ALA CB . 27032 1 266 . 1 1 32 32 ALA N N 15 120.7260 0.0000 . 1 . . . . . 24 ALA N . 27032 1 267 . 1 1 33 33 THR H H 1 8.3560 0.0000 . 1 . . . . . 25 THR H . 27032 1 268 . 1 1 33 33 THR HA H 1 3.7110 0.0000 . 1 . . . . . 25 THR HA . 27032 1 269 . 1 1 33 33 THR HB H 1 4.0250 0.0000 . 1 . . . . . 25 THR HB . 27032 1 270 . 1 1 33 33 THR HG21 H 1 1.2340 0.0000 . 1 . . . . . 25 THR HG21 . 27032 1 271 . 1 1 33 33 THR HG22 H 1 1.2340 0.0000 . 1 . . . . . 25 THR HG21 . 27032 1 272 . 1 1 33 33 THR HG23 H 1 1.2340 0.0000 . 1 . . . . . 25 THR HG21 . 27032 1 273 . 1 1 33 33 THR C C 13 175.8940 0.0000 . 1 . . . . . 25 THR C . 27032 1 274 . 1 1 33 33 THR CA C 13 67.0160 0.0000 . 1 . . . . . 25 THR CA . 27032 1 275 . 1 1 33 33 THR CB C 13 67.7990 0.0000 . 1 . . . . . 25 THR CB . 27032 1 276 . 1 1 33 33 THR CG2 C 13 21.2870 0.0000 . 1 . . . . . 25 THR CG2 . 27032 1 277 . 1 1 33 33 THR N N 15 116.2150 0.0000 . 1 . . . . . 25 THR N . 27032 1 278 . 1 1 34 34 ALA H H 1 7.4990 0.0000 . 1 . . . . . 26 ALA H . 27032 1 279 . 1 1 34 34 ALA HA H 1 3.2290 0.0000 . 1 . . . . . 26 ALA HA . 27032 1 280 . 1 1 34 34 ALA HB1 H 1 0.6730 0.0000 . 1 . . . . . 26 ALA HB1 . 27032 1 281 . 1 1 34 34 ALA HB2 H 1 0.6730 0.0000 . 1 . . . . . 26 ALA HB1 . 27032 1 282 . 1 1 34 34 ALA HB3 H 1 0.6730 0.0000 . 1 . . . . . 26 ALA HB1 . 27032 1 283 . 1 1 34 34 ALA C C 13 177.2620 0.0000 . 1 . . . . . 26 ALA C . 27032 1 284 . 1 1 34 34 ALA CA C 13 55.2120 0.0000 . 1 . . . . . 26 ALA CA . 27032 1 285 . 1 1 34 34 ALA CB C 13 17.8130 0.0000 . 1 . . . . . 26 ALA CB . 27032 1 286 . 1 1 34 34 ALA N N 15 123.8810 0.0000 . 1 . . . . . 26 ALA N . 27032 1 287 . 1 1 35 35 GLU H H 1 8.4160 0.0000 . 1 . . . . . 27 GLU H . 27032 1 288 . 1 1 35 35 GLU HA H 1 2.9820 0.0000 . 1 . . . . . 27 GLU HA . 27032 1 289 . 1 1 35 35 GLU HB2 H 1 2.0520 0.0000 . 2 . . . . . 27 GLU HB2 . 27032 1 290 . 1 1 35 35 GLU HB3 H 1 1.8610 0.0000 . 2 . . . . . 27 GLU HB3 . 27032 1 291 . 1 1 35 35 GLU HG2 H 1 1.7600 0.0000 . 2 . . . . . 27 GLU HG2 . 27032 1 292 . 1 1 35 35 GLU C C 13 177.2710 0.0000 . 1 . . . . . 27 GLU C . 27032 1 293 . 1 1 35 35 GLU CA C 13 59.7880 0.0000 . 1 . . . . . 27 GLU CA . 27032 1 294 . 1 1 35 35 GLU CB C 13 29.5090 0.0000 . 1 . . . . . 27 GLU CB . 27032 1 295 . 1 1 35 35 GLU CG C 13 36.2170 0.0000 . 1 . . . . . 27 GLU CG . 27032 1 296 . 1 1 35 35 GLU N N 15 116.6600 0.0000 . 1 . . . . . 27 GLU N . 27032 1 297 . 1 1 36 36 LYS H H 1 7.0410 0.0000 . 1 . . . . . 28 LYS H . 27032 1 298 . 1 1 36 36 LYS HA H 1 3.7110 0.0000 . 1 . . . . . 28 LYS HA . 27032 1 299 . 1 1 36 36 LYS HB2 H 1 1.8280 0.0000 . 2 . . . . . 28 LYS HB2 . 27032 1 300 . 1 1 36 36 LYS HG2 H 1 1.5140 0.0000 . 2 . . . . . 28 LYS HG2 . 27032 1 301 . 1 1 36 36 LYS HG3 H 1 1.2900 0.0000 . 2 . . . . . 28 LYS HG3 . 27032 1 302 . 1 1 36 36 LYS HD2 H 1 1.5810 0.0000 . 2 . . . . . 28 LYS HD2 . 27032 1 303 . 1 1 36 36 LYS HE2 H 1 2.8590 0.0000 . 2 . . . . . 28 LYS HE2 . 27032 1 304 . 1 1 36 36 LYS C C 13 179.4240 0.0000 . 1 . . . . . 28 LYS C . 27032 1 305 . 1 1 36 36 LYS CA C 13 59.6060 0.0000 . 1 . . . . . 28 LYS CA . 27032 1 306 . 1 1 36 36 LYS CB C 13 32.2790 0.0000 . 1 . . . . . 28 LYS CB . 27032 1 307 . 1 1 36 36 LYS CG C 13 25.3260 0.0000 . 1 . . . . . 28 LYS CG . 27032 1 308 . 1 1 36 36 LYS CD C 13 29.2420 0.0000 . 1 . . . . . 28 LYS CD . 27032 1 309 . 1 1 36 36 LYS CE C 13 41.9690 0.0000 . 1 . . . . . 28 LYS CE . 27032 1 310 . 1 1 36 36 LYS N N 15 116.2880 0.0000 . 1 . . . . . 28 LYS N . 27032 1 311 . 1 1 37 37 VAL H H 1 7.6130 0.0000 . 1 . . . . . 29 VAL H . 27032 1 312 . 1 1 37 37 VAL HA H 1 3.5650 0.0000 . 1 . . . . . 29 VAL HA . 27032 1 313 . 1 1 37 37 VAL HB H 1 1.8390 0.0000 . 1 . . . . . 29 VAL HB . 27032 1 314 . 1 1 37 37 VAL HG11 H 1 0.9290 0.0000 . 2 . . . . . 29 VAL HG11 . 27032 1 315 . 1 1 37 37 VAL HG12 H 1 0.9290 0.0000 . 2 . . . . . 29 VAL HG11 . 27032 1 316 . 1 1 37 37 VAL HG13 H 1 0.9290 0.0000 . 2 . . . . . 29 VAL HG11 . 27032 1 317 . 1 1 37 37 VAL HG21 H 1 0.8410 0.0000 . 2 . . . . . 29 VAL HG21 . 27032 1 318 . 1 1 37 37 VAL HG22 H 1 0.8410 0.0000 . 2 . . . . . 29 VAL HG21 . 27032 1 319 . 1 1 37 37 VAL HG23 H 1 0.8410 0.0000 . 2 . . . . . 29 VAL HG21 . 27032 1 320 . 1 1 37 37 VAL C C 13 178.6500 0.0000 . 1 . . . . . 29 VAL C . 27032 1 321 . 1 1 37 37 VAL CA C 13 66.4810 0.0000 . 1 . . . . . 29 VAL CA . 27032 1 322 . 1 1 37 37 VAL CB C 13 31.4840 0.0000 . 1 . . . . . 29 VAL CB . 27032 1 323 . 1 1 37 37 VAL CG1 C 13 22.0210 0.0000 . 1 . . . . . 29 VAL CG1 . 27032 1 324 . 1 1 37 37 VAL CG2 C 13 20.6750 0.0000 . 1 . . . . . 29 VAL CG2 . 27032 1 325 . 1 1 37 37 VAL N N 15 120.6380 0.0000 . 1 . . . . . 29 VAL N . 27032 1 326 . 1 1 38 38 PHE H H 1 8.4120 0.0000 . 1 . . . . . 30 PHE H . 27032 1 327 . 1 1 38 38 PHE HA H 1 4.7460 0.0000 . 1 . . . . . 30 PHE HA . 27032 1 328 . 1 1 38 38 PHE HB2 H 1 3.4870 0.0000 . 2 . . . . . 30 PHE HB2 . 27032 1 329 . 1 1 38 38 PHE HB3 H 1 2.9710 0.0000 . 2 . . . . . 30 PHE HB3 . 27032 1 330 . 1 1 38 38 PHE C C 13 179.3260 0.0000 . 1 . . . . . 30 PHE C . 27032 1 331 . 1 1 38 38 PHE CA C 13 60.6830 0.0000 . 1 . . . . . 30 PHE CA . 27032 1 332 . 1 1 38 38 PHE CB C 13 38.9030 0.0000 . 1 . . . . . 30 PHE CB . 27032 1 333 . 1 1 38 38 PHE N N 15 117.2910 0.0000 . 1 . . . . . 30 PHE N . 27032 1 334 . 1 1 39 39 LYS H H 1 8.8230 0.0000 . 1 . . . . . 31 LYS H . 27032 1 335 . 1 1 39 39 LYS HA H 1 4.2270 0.0000 . 1 . . . . . 31 LYS HA . 27032 1 336 . 1 1 39 39 LYS HB2 H 1 1.6240 0.0000 . 2 . . . . . 31 LYS HB2 . 27032 1 337 . 1 1 39 39 LYS HG2 H 1 1.0320 0.0000 . 2 . . . . . 31 LYS HG2 . 27032 1 338 . 1 1 39 39 LYS HG3 H 1 0.6510 0.0000 . 2 . . . . . 31 LYS HG3 . 27032 1 339 . 1 1 39 39 LYS HD2 H 1 1.0880 0.0000 . 2 . . . . . 31 LYS HD2 . 27032 1 340 . 1 1 39 39 LYS HE2 H 1 1.6400 0.0000 . 2 . . . . . 31 LYS HE2 . 27032 1 341 . 1 1 39 39 LYS HE3 H 1 1.4840 0.0000 . 2 . . . . . 31 LYS HE3 . 27032 1 342 . 1 1 39 39 LYS C C 13 178.2560 0.0000 . 1 . . . . . 31 LYS C . 27032 1 343 . 1 1 39 39 LYS CA C 13 59.3390 0.0000 . 1 . . . . . 31 LYS CA . 27032 1 344 . 1 1 39 39 LYS CB C 13 32.4540 0.0000 . 1 . . . . . 31 LYS CB . 27032 1 345 . 1 1 39 39 LYS CG C 13 27.1610 0.0000 . 1 . . . . . 31 LYS CG . 27032 1 346 . 1 1 39 39 LYS CD C 13 29.2420 0.0000 . 1 . . . . . 31 LYS CD . 27032 1 347 . 1 1 39 39 LYS CE C 13 40.9900 0.0000 . 1 . . . . . 31 LYS CE . 27032 1 348 . 1 1 39 39 LYS N N 15 118.1210 0.0000 . 1 . . . . . 31 LYS N . 27032 1 349 . 1 1 40 40 GLN H H 1 7.7700 0.0000 . 1 . . . . . 32 GLN H . 27032 1 350 . 1 1 40 40 GLN HA H 1 3.9130 0.0000 . 1 . . . . . 32 GLN HA . 27032 1 351 . 1 1 40 40 GLN HB2 H 1 1.9740 0.0000 . 2 . . . . . 32 GLN HB2 . 27032 1 352 . 1 1 40 40 GLN HB3 H 1 1.8390 0.0000 . 2 . . . . . 32 GLN HB3 . 27032 1 353 . 1 1 40 40 GLN HG2 H 1 2.1750 0.0000 . 2 . . . . . 32 GLN HG2 . 27032 1 354 . 1 1 40 40 GLN C C 13 177.3000 0.0000 . 1 . . . . . 32 GLN C . 27032 1 355 . 1 1 40 40 GLN CA C 13 58.4230 0.0000 . 1 . . . . . 32 GLN CA . 27032 1 356 . 1 1 40 40 GLN CB C 13 27.9650 0.0000 . 1 . . . . . 32 GLN CB . 27032 1 357 . 1 1 40 40 GLN CG C 13 33.5250 0.0000 . 1 . . . . . 32 GLN CG . 27032 1 358 . 1 1 40 40 GLN N N 15 119.4770 0.0000 . 1 . . . . . 32 GLN N . 27032 1 359 . 1 1 41 41 TYR H H 1 7.2620 0.0000 . 1 . . . . . 33 TYR H . 27032 1 360 . 1 1 41 41 TYR HA H 1 4.3840 0.0000 . 1 . . . . . 33 TYR HA . 27032 1 361 . 1 1 41 41 TYR HB2 H 1 2.5340 0.0000 . 2 . . . . . 33 TYR HB2 . 27032 1 362 . 1 1 41 41 TYR HB3 H 1 2.4550 0.0000 . 2 . . . . . 33 TYR HB3 . 27032 1 363 . 1 1 41 41 TYR C C 13 176.0460 0.0000 . 1 . . . . . 33 TYR C . 27032 1 364 . 1 1 41 41 TYR CA C 13 59.8650 0.0000 . 1 . . . . . 33 TYR CA . 27032 1 365 . 1 1 41 41 TYR CB C 13 40.1800 0.0000 . 1 . . . . . 33 TYR CB . 27032 1 366 . 1 1 41 41 TYR N N 15 114.7190 0.0000 . 1 . . . . . 33 TYR N . 27032 1 367 . 1 1 42 42 PHE H H 1 8.2460 0.0000 . 1 . . . . . 34 PHE H . 27032 1 368 . 1 1 42 42 PHE HA H 1 4.8990 0.0000 . 1 . . . . . 34 PHE HA . 27032 1 369 . 1 1 42 42 PHE HB2 H 1 3.2960 0.0000 . 2 . . . . . 34 PHE HB2 . 27032 1 370 . 1 1 42 42 PHE HB3 H 1 2.9710 0.0000 . 2 . . . . . 34 PHE HB3 . 27032 1 371 . 1 1 42 42 PHE C C 13 175.0490 0.0000 . 1 . . . . . 34 PHE C . 27032 1 372 . 1 1 42 42 PHE CA C 13 58.3940 0.0000 . 1 . . . . . 34 PHE CA . 27032 1 373 . 1 1 42 42 PHE CB C 13 39.5810 0.0000 . 1 . . . . . 34 PHE CB . 27032 1 374 . 1 1 42 42 PHE N N 15 117.1440 0.0000 . 1 . . . . . 34 PHE N . 27032 1 375 . 1 1 43 43 ASN H H 1 8.2040 0.0000 . 1 . . . . . 35 ASN H . 27032 1 376 . 1 1 43 43 ASN HA H 1 4.9330 0.0000 . 1 . . . . . 35 ASN HA . 27032 1 377 . 1 1 43 43 ASN HB2 H 1 2.9940 0.0000 . 2 . . . . . 35 ASN HB2 . 27032 1 378 . 1 1 43 43 ASN C C 13 175.7810 0.0000 . 1 . . . . . 35 ASN C . 27032 1 379 . 1 1 43 43 ASN CA C 13 53.8450 0.0000 . 1 . . . . . 35 ASN CA . 27032 1 380 . 1 1 43 43 ASN CB C 13 39.7610 0.0000 . 1 . . . . . 35 ASN CB . 27032 1 381 . 1 1 43 43 ASN N N 15 118.6620 0.0000 . 1 . . . . . 35 ASN N . 27032 1 382 . 1 1 44 44 ASP H H 1 8.6160 0.0000 . 1 . . . . . 36 ASP H . 27032 1 383 . 1 1 44 44 ASP HA H 1 4.5850 0.0000 . 1 . . . . . 36 ASP HA . 27032 1 384 . 1 1 44 44 ASP HB2 H 1 2.7130 0.0000 . 2 . . . . . 36 ASP HB2 . 27032 1 385 . 1 1 44 44 ASP C C 13 176.2790 0.0000 . 1 . . . . . 36 ASP C . 27032 1 386 . 1 1 44 44 ASP CA C 13 55.3260 0.0000 . 1 . . . . . 36 ASP CA . 27032 1 387 . 1 1 44 44 ASP CB C 13 40.6610 0.0000 . 1 . . . . . 36 ASP CB . 27032 1 388 . 1 1 44 44 ASP N N 15 119.1750 0.0000 . 1 . . . . . 36 ASP N . 27032 1 389 . 1 1 45 45 ASN H H 1 8.3370 0.0000 . 1 . . . . . 37 ASN H . 27032 1 390 . 1 1 45 45 ASN HA H 1 4.7650 0.0000 . 1 . . . . . 37 ASN HA . 27032 1 391 . 1 1 45 45 ASN HB2 H 1 2.8250 0.0000 . 2 . . . . . 37 ASN HB2 . 27032 1 392 . 1 1 45 45 ASN C C 13 175.2900 0.0000 . 1 . . . . . 37 ASN C . 27032 1 393 . 1 1 45 45 ASN CA C 13 53.7040 0.0000 . 1 . . . . . 37 ASN CA . 27032 1 394 . 1 1 45 45 ASN CB C 13 38.9320 0.0000 . 1 . . . . . 37 ASN CB . 27032 1 395 . 1 1 45 45 ASN N N 15 117.4380 0.0000 . 1 . . . . . 37 ASN N . 27032 1 396 . 1 1 46 46 GLY H H 1 8.2280 0.0000 . 1 . . . . . 38 GLY H . 27032 1 397 . 1 1 46 46 GLY HA2 H 1 3.9340 0.0000 . 2 . . . . . 38 GLY HA2 . 27032 1 398 . 1 1 46 46 GLY C C 13 174.2170 0.0000 . 1 . . . . . 38 GLY C . 27032 1 399 . 1 1 46 46 GLY CA C 13 45.9010 0.0000 . 1 . . . . . 38 GLY CA . 27032 1 400 . 1 1 46 46 GLY N N 15 107.6020 0.0000 . 1 . . . . . 38 GLY N . 27032 1 401 . 1 1 47 47 LEU H H 1 8.4590 0.0000 . 1 . . . . . 39 LEU H . 27032 1 402 . 1 1 47 47 LEU HA H 1 4.5520 0.0000 . 1 . . . . . 39 LEU HA . 27032 1 403 . 1 1 47 47 LEU HB2 H 1 1.6260 0.0000 . 2 . . . . . 39 LEU HB2 . 27032 1 404 . 1 1 47 47 LEU HG H 1 1.5590 0.0000 . 1 . . . . . 39 LEU HG . 27032 1 405 . 1 1 47 47 LEU HD11 H 1 0.6170 0.0000 . 2 . . . . . 39 LEU HD11 . 27032 1 406 . 1 1 47 47 LEU HD12 H 1 0.6170 0.0000 . 2 . . . . . 39 LEU HD11 . 27032 1 407 . 1 1 47 47 LEU HD13 H 1 0.6170 0.0000 . 2 . . . . . 39 LEU HD11 . 27032 1 408 . 1 1 47 47 LEU C C 13 175.3520 0.0000 . 1 . . . . . 39 LEU C . 27032 1 409 . 1 1 47 47 LEU CA C 13 55.1730 0.0000 . 1 . . . . . 39 LEU CA . 27032 1 410 . 1 1 47 47 LEU CB C 13 42.3440 0.0000 . 1 . . . . . 39 LEU CB . 27032 1 411 . 1 1 47 47 LEU CG C 13 27.7730 0.0000 . 1 . . . . . 39 LEU CG . 27032 1 412 . 1 1 47 47 LEU CD1 C 13 25.2030 0.0000 . 2 . . . . . 39 LEU CD1 . 27032 1 413 . 1 1 47 47 LEU N N 15 125.3720 0.0000 . 1 . . . . . 39 LEU N . 27032 1 414 . 1 1 48 48 ASP H H 1 8.8220 0.0000 . 1 . . . . . 40 ASP H . 27032 1 415 . 1 1 48 48 ASP HA H 1 4.8990 0.0000 . 1 . . . . . 40 ASP HA . 27032 1 416 . 1 1 48 48 ASP HB2 H 1 2.7580 0.0000 . 1 . . . . . 40 ASP HB2 . 27032 1 417 . 1 1 48 48 ASP HB3 H 1 2.5790 0.0000 . 1 . . . . . 40 ASP HB3 . 27032 1 418 . 1 1 48 48 ASP C C 13 175.3710 0.0000 . 1 . . . . . 40 ASP C . 27032 1 419 . 1 1 48 48 ASP CA C 13 53.2410 0.0000 . 1 . . . . . 40 ASP CA . 27032 1 420 . 1 1 48 48 ASP CB C 13 41.9570 0.0000 . 1 . . . . . 40 ASP CB . 27032 1 421 . 1 1 48 48 ASP N N 15 123.9660 0.0000 . 1 . . . . . 40 ASP N . 27032 1 422 . 1 1 49 49 GLY H H 1 8.1150 0.0000 . 1 . . . . . 41 GLY H . 27032 1 423 . 1 1 49 49 GLY HA2 H 1 4.3280 0.0000 . 2 . . . . . 41 GLY HA2 . 27032 1 424 . 1 1 49 49 GLY HA3 H 1 3.5860 0.0000 . 2 . . . . . 41 GLY HA3 . 27032 1 425 . 1 1 49 49 GLY C C 13 172.3610 0.0000 . 1 . . . . . 41 GLY C . 27032 1 426 . 1 1 49 49 GLY CA C 13 45.2740 0.0000 . 1 . . . . . 41 GLY CA . 27032 1 427 . 1 1 49 49 GLY N N 15 107.4340 0.0000 . 1 . . . . . 41 GLY N . 27032 1 428 . 1 1 50 50 GLU H H 1 8.2530 0.0000 . 1 . . . . . 42 GLU H . 27032 1 429 . 1 1 50 50 GLU HA H 1 3.7000 0.0000 . 1 . . . . . 42 GLU HA . 27032 1 430 . 1 1 50 50 GLU HB2 H 1 2.0630 0.0000 . 2 . . . . . 42 GLU HB2 . 27032 1 431 . 1 1 50 50 GLU HG2 H 1 2.3320 0.0000 . 2 . . . . . 42 GLU HG2 . 27032 1 432 . 1 1 50 50 GLU HG3 H 1 2.2090 0.0000 . 2 . . . . . 42 GLU HG3 . 27032 1 433 . 1 1 50 50 GLU C C 13 176.7870 0.0000 . 1 . . . . . 42 GLU C . 27032 1 434 . 1 1 50 50 GLU CA C 13 55.6980 0.0000 . 1 . . . . . 42 GLU CA . 27032 1 435 . 1 1 50 50 GLU CB C 13 31.6660 0.0000 . 1 . . . . . 42 GLU CB . 27032 1 436 . 1 1 50 50 GLU CG C 13 36.4620 0.0000 . 1 . . . . . 42 GLU CG . 27032 1 437 . 1 1 50 50 GLU N N 15 120.6960 0.0000 . 1 . . . . . 42 GLU N . 27032 1 438 . 1 1 51 51 TRP H H 1 9.3870 0.0000 . 1 . . . . . 43 TRP H . 27032 1 439 . 1 1 51 51 TRP HA H 1 5.5160 0.0000 . 1 . . . . . 43 TRP HA . 27032 1 440 . 1 1 51 51 TRP HB2 H 1 3.1840 0.0000 . 2 . . . . . 43 TRP HB2 . 27032 1 441 . 1 1 51 51 TRP C C 13 177.1830 0.0000 . 1 . . . . . 43 TRP C . 27032 1 442 . 1 1 51 51 TRP CA C 13 57.2040 0.0000 . 1 . . . . . 43 TRP CA . 27032 1 443 . 1 1 51 51 TRP CB C 13 29.7020 0.0000 . 1 . . . . . 43 TRP CB . 27032 1 444 . 1 1 51 51 TRP N N 15 129.0030 0.0000 . 1 . . . . . 43 TRP N . 27032 1 445 . 1 1 52 52 THR H H 1 9.2200 0.0000 . 1 . . . . . 44 THR H . 27032 1 446 . 1 1 52 52 THR HA H 1 4.7100 0.0000 . 1 . . . . . 44 THR HA . 27032 1 447 . 1 1 52 52 THR HB H 1 4.0490 0.0000 . 1 . . . . . 44 THR HB . 27032 1 448 . 1 1 52 52 THR HG21 H 1 1.1690 0.0000 . 1 . . . . . 44 THR HG21 . 27032 1 449 . 1 1 52 52 THR HG22 H 1 1.1690 0.0000 . 1 . . . . . 44 THR HG21 . 27032 1 450 . 1 1 52 52 THR HG23 H 1 1.1690 0.0000 . 1 . . . . . 44 THR HG21 . 27032 1 451 . 1 1 52 52 THR C C 13 172.9510 0.0000 . 1 . . . . . 44 THR C . 27032 1 452 . 1 1 52 52 THR CA C 13 60.5320 0.0000 . 1 . . . . . 44 THR CA . 27032 1 453 . 1 1 52 52 THR CB C 13 72.2230 0.0000 . 1 . . . . . 44 THR CB . 27032 1 454 . 1 1 52 52 THR CG2 C 13 22.3880 0.0000 . 1 . . . . . 44 THR CG2 . 27032 1 455 . 1 1 52 52 THR N N 15 115.0040 0.0000 . 1 . . . . . 44 THR N . 27032 1 456 . 1 1 53 53 TYR H H 1 8.6180 0.0000 . 1 . . . . . 45 TYR H . 27032 1 457 . 1 1 53 53 TYR HA H 1 4.9550 0.0000 . 1 . . . . . 45 TYR HA . 27032 1 458 . 1 1 53 53 TYR HB2 H 1 2.9820 0.0000 . 2 . . . . . 45 TYR HB2 . 27032 1 459 . 1 1 53 53 TYR HB3 H 1 2.5230 0.0000 . 2 . . . . . 45 TYR HB3 . 27032 1 460 . 1 1 53 53 TYR C C 13 173.1920 0.0000 . 1 . . . . . 45 TYR C . 27032 1 461 . 1 1 53 53 TYR CA C 13 57.2350 0.0000 . 1 . . . . . 45 TYR CA . 27032 1 462 . 1 1 53 53 TYR CB C 13 41.6700 0.0000 . 1 . . . . . 45 TYR CB . 27032 1 463 . 1 1 53 53 TYR N N 15 120.3120 0.0000 . 1 . . . . . 45 TYR N . 27032 1 464 . 1 1 54 54 ASP H H 1 7.7030 0.0000 . 1 . . . . . 46 ASP H . 27032 1 465 . 1 1 54 54 ASP HA H 1 4.5630 0.0000 . 1 . . . . . 46 ASP HA . 27032 1 466 . 1 1 54 54 ASP HB2 H 1 2.5680 0.0000 . 2 . . . . . 46 ASP HB2 . 27032 1 467 . 1 1 54 54 ASP HB3 H 1 2.2090 0.0000 . 2 . . . . . 46 ASP HB3 . 27032 1 468 . 1 1 54 54 ASP C C 13 174.4790 0.0000 . 1 . . . . . 46 ASP C . 27032 1 469 . 1 1 54 54 ASP CA C 13 51.9400 0.0000 . 1 . . . . . 46 ASP CA . 27032 1 470 . 1 1 54 54 ASP CB C 13 43.1290 0.0000 . 1 . . . . . 46 ASP CB . 27032 1 471 . 1 1 54 54 ASP N N 15 128.6860 0.0000 . 1 . . . . . 46 ASP N . 27032 1 472 . 1 1 55 55 ASP H H 1 8.5510 0.0000 . 1 . . . . . 47 ASP H . 27032 1 473 . 1 1 55 55 ASP HA H 1 4.1590 0.0000 . 1 . . . . . 47 ASP HA . 27032 1 474 . 1 1 55 55 ASP HB2 H 1 2.7580 0.0000 . 2 . . . . . 47 ASP HB2 . 27032 1 475 . 1 1 55 55 ASP HB3 H 1 2.5560 0.0000 . 2 . . . . . 47 ASP HB3 . 27032 1 476 . 1 1 55 55 ASP C C 13 178.1740 0.0000 . 1 . . . . . 47 ASP C . 27032 1 477 . 1 1 55 55 ASP CA C 13 56.3500 0.0000 . 1 . . . . . 47 ASP CA . 27032 1 478 . 1 1 55 55 ASP CB C 13 42.2330 0.0000 . 1 . . . . . 47 ASP CB . 27032 1 479 . 1 1 55 55 ASP N N 15 125.0390 0.0000 . 1 . . . . . 47 ASP N . 27032 1 480 . 1 1 56 56 ALA H H 1 8.3130 0.0000 . 1 . . . . . 48 ALA H . 27032 1 481 . 1 1 56 56 ALA HA H 1 4.0810 0.0000 . 1 . . . . . 48 ALA HA . 27032 1 482 . 1 1 56 56 ALA HB1 H 1 1.8400 0.0000 . 1 . . . . . 48 ALA HB1 . 27032 1 483 . 1 1 56 56 ALA HB2 H 1 1.8400 0.0000 . 1 . . . . . 48 ALA HB1 . 27032 1 484 . 1 1 56 56 ALA HB3 H 1 1.8400 0.0000 . 1 . . . . . 48 ALA HB1 . 27032 1 485 . 1 1 56 56 ALA C C 13 179.8720 0.0000 . 1 . . . . . 48 ALA C . 27032 1 486 . 1 1 56 56 ALA CA C 13 55.0790 0.0000 . 1 . . . . . 48 ALA CA . 27032 1 487 . 1 1 56 56 ALA CB C 13 18.3610 0.0000 . 1 . . . . . 48 ALA CB . 27032 1 488 . 1 1 56 56 ALA N N 15 119.7710 0.0000 . 1 . . . . . 48 ALA N . 27032 1 489 . 1 1 57 57 THR H H 1 7.0030 0.0000 . 1 . . . . . 49 THR H . 27032 1 490 . 1 1 57 57 THR HA H 1 4.3610 0.0000 . 1 . . . . . 49 THR HA . 27032 1 491 . 1 1 57 57 THR HB H 1 4.3840 0.0000 . 1 . . . . . 49 THR HB . 27032 1 492 . 1 1 57 57 THR HG21 H 1 1.2210 0.0000 . 1 . . . . . 49 THR HG21 . 27032 1 493 . 1 1 57 57 THR HG22 H 1 1.2210 0.0000 . 1 . . . . . 49 THR HG21 . 27032 1 494 . 1 1 57 57 THR HG23 H 1 1.2210 0.0000 . 1 . . . . . 49 THR HG21 . 27032 1 495 . 1 1 57 57 THR C C 13 175.3690 0.0000 . 1 . . . . . 49 THR C . 27032 1 496 . 1 1 57 57 THR CA C 13 60.3910 0.0000 . 1 . . . . . 49 THR CA . 27032 1 497 . 1 1 57 57 THR CB C 13 70.1790 0.0000 . 1 . . . . . 49 THR CB . 27032 1 498 . 1 1 57 57 THR CG2 C 13 21.2870 0.0000 . 1 . . . . . 49 THR CG2 . 27032 1 499 . 1 1 57 57 THR N N 15 104.426 0.0000 . 1 . . . . . 49 THR N . 27032 1 500 . 1 1 58 58 LYS H H 1 7.8460 0.0000 . 1 . . . . . 50 LYS H . 27032 1 501 . 1 1 58 58 LYS HA H 1 4.1700 0.0000 . 1 . . . . . 50 LYS HA . 27032 1 502 . 1 1 58 58 LYS HB2 H 1 1.7830 0.0000 . 2 . . . . . 50 LYS HB2 . 27032 1 503 . 1 1 58 58 LYS HG2 H 1 1.1550 0.0000 . 2 . . . . . 50 LYS HG2 . 27032 1 504 . 1 1 58 58 LYS HD2 H 1 1.3010 0.0000 . 2 . . . . . 50 LYS HD2 . 27032 1 505 . 1 1 58 58 LYS HE2 H 1 2.8480 0.0000 . 2 . . . . . 50 LYS HE2 . 27032 1 506 . 1 1 58 58 LYS C C 13 174.8790 0.0000 . 1 . . . . . 50 LYS C . 27032 1 507 . 1 1 58 58 LYS CA C 13 56.8970 0.0000 . 1 . . . . . 50 LYS CA . 27032 1 508 . 1 1 58 58 LYS CB C 13 29.2140 0.0000 . 1 . . . . . 50 LYS CB . 27032 1 509 . 1 1 58 58 LYS CG C 13 25.2030 0.0000 . 1 . . . . . 50 LYS CG . 27032 1 510 . 1 1 58 58 LYS CD C 13 28.4920 0.0000 . 1 . . . . . 50 LYS CD . 27032 1 511 . 1 1 58 58 LYS CE C 13 42.5810 0.0000 . 1 . . . . . 50 LYS CE . 27032 1 512 . 1 1 58 58 LYS N N 15 123.8060 0.0000 . 1 . . . . . 50 LYS N . 27032 1 513 . 1 1 59 59 THR H H 1 7.3550 0.0000 . 1 . . . . . 51 THR H . 27032 1 514 . 1 1 59 59 THR HA H 1 5.5050 0.0000 . 1 . . . . . 51 THR HA . 27032 1 515 . 1 1 59 59 THR HB H 1 3.7450 0.0000 . 1 . . . . . 51 THR HB . 27032 1 516 . 1 1 59 59 THR HG21 H 1 1.0100 0.0000 . 1 . . . . . 51 THR HG21 . 27032 1 517 . 1 1 59 59 THR HG22 H 1 1.0100 0.0000 . 1 . . . . . 51 THR HG21 . 27032 1 518 . 1 1 59 59 THR HG23 H 1 1.0100 0.0000 . 1 . . . . . 51 THR HG21 . 27032 1 519 . 1 1 59 59 THR C C 13 174.8210 0.0000 . 1 . . . . . 51 THR C . 27032 1 520 . 1 1 59 59 THR CA C 13 62.1740 0.0000 . 1 . . . . . 51 THR CA . 27032 1 521 . 1 1 59 59 THR CB C 13 72.4860 0.0000 . 1 . . . . . 51 THR CB . 27032 1 522 . 1 1 59 59 THR CG2 C 13 21.1650 0.0000 . 1 . . . . . 51 THR CG2 . 27032 1 523 . 1 1 59 59 THR N N 15 111.2870 0.0000 . 1 . . . . . 51 THR N . 27032 1 524 . 1 1 60 60 PHE H H 1 10.5320 0.0000 . 1 . . . . . 52 PHE H . 27032 1 525 . 1 1 60 60 PHE HA H 1 5.7270 0.0000 . 1 . . . . . 52 PHE HA . 27032 1 526 . 1 1 60 60 PHE HB2 H 1 3.1560 0.0000 . 2 . . . . . 52 PHE HB2 . 27032 1 527 . 1 1 60 60 PHE HB3 H 1 2.8250 0.0000 . 2 . . . . . 52 PHE HB3 . 27032 1 528 . 1 1 60 60 PHE C C 13 174.7230 0.0000 . 1 . . . . . 52 PHE C . 27032 1 529 . 1 1 60 60 PHE CA C 13 57.1420 0.0000 . 1 . . . . . 52 PHE CA . 27032 1 530 . 1 1 60 60 PHE CB C 13 42.9790 0.0000 . 1 . . . . . 52 PHE CB . 27032 1 531 . 1 1 60 60 PHE N N 15 131.5450 0.0000 . 1 . . . . . 52 PHE N . 27032 1 532 . 1 1 61 61 THR H H 1 9.0750 0.0000 . 1 . . . . . 53 THR H . 27032 1 533 . 1 1 61 61 THR HA H 1 5.1570 0.0000 . 1 . . . . . 53 THR HA . 27032 1 534 . 1 1 61 61 THR HB H 1 3.7780 0.0000 . 1 . . . . . 53 THR HB . 27032 1 535 . 1 1 61 61 THR HG21 H 1 0.9420 0.0000 . 1 . . . . . 53 THR HG21 . 27032 1 536 . 1 1 61 61 THR HG22 H 1 0.9420 0.0000 . 1 . . . . . 53 THR HG21 . 27032 1 537 . 1 1 61 61 THR HG23 H 1 0.9420 0.0000 . 1 . . . . . 53 THR HG21 . 27032 1 538 . 1 1 61 61 THR C C 13 172.8950 0.0000 . 1 . . . . . 53 THR C . 27032 1 539 . 1 1 61 61 THR CA C 13 61.8520 0.0000 . 1 . . . . . 53 THR CA . 27032 1 540 . 1 1 61 61 THR CB C 13 71.5550 0.0000 . 1 . . . . . 53 THR CB . 27032 1 541 . 1 1 61 61 THR CG2 C 13 20.9200 0.0000 . 1 . . . . . 53 THR CG2 . 27032 1 542 . 1 1 61 61 THR N N 15 116.8430 0.0000 . 1 . . . . . 53 THR N . 27032 1 543 . 1 1 62 62 ILE H H 1 8.3310 0.0000 . 1 . . . . . 54 ILE H . 27032 1 544 . 1 1 62 62 ILE HA H 1 4.3500 0.0000 . 1 . . . . . 54 ILE HA . 27032 1 545 . 1 1 62 62 ILE HB H 1 0.5050 0.0000 . 1 . . . . . 54 ILE HB . 27032 1 546 . 1 1 62 62 ILE HG12 H 1 0.3820 0.0000 . 2 . . . . . 54 ILE HG12 . 27032 1 547 . 1 1 62 62 ILE HG13 H 1 -0.5590 0.0000 . 2 . . . . . 54 ILE HG13 . 27032 1 548 . 1 1 62 62 ILE HG21 H 1 0.2920 0.0000 . 1 . . . . . 54 ILE HG21 . 27032 1 549 . 1 1 62 62 ILE HG22 H 1 0.2920 0.0000 . 1 . . . . . 54 ILE HG21 . 27032 1 550 . 1 1 62 62 ILE HG23 H 1 0.2920 0.0000 . 1 . . . . . 54 ILE HG21 . 27032 1 551 . 1 1 62 62 ILE HD11 H 1 0.1020 0.0000 . 1 . . . . . 54 ILE HD11 . 27032 1 552 . 1 1 62 62 ILE HD12 H 1 0.1020 0.0000 . 1 . . . . . 54 ILE HD11 . 27032 1 553 . 1 1 62 62 ILE HD13 H 1 0.1020 0.0000 . 1 . . . . . 54 ILE HD11 . 27032 1 554 . 1 1 62 62 ILE C C 13 174.1520 0.0000 . 1 . . . . . 54 ILE C . 27032 1 555 . 1 1 62 62 ILE CA C 13 58.8740 0.0000 . 1 . . . . . 54 ILE CA . 27032 1 556 . 1 1 62 62 ILE CB C 13 39.8740 0.0000 . 1 . . . . . 54 ILE CB . 27032 1 557 . 1 1 62 62 ILE CG1 C 13 26.5490 0.0000 . 1 . . . . . 54 ILE CG1 . 27032 1 558 . 1 1 62 62 ILE CG2 C 13 16.8820 0.0000 . 1 . . . . . 54 ILE CG2 . 27032 1 559 . 1 1 62 62 ILE CD1 C 13 14.0670 0.0000 . 1 . . . . . 54 ILE CD1 . 27032 1 560 . 1 1 62 62 ILE N N 15 123.7900 0.0000 . 1 . . . . . 54 ILE N . 27032 1 561 . 1 1 63 63 THR H H 1 8.4200 0.0000 . 1 . . . . . 55 THR H . 27032 1 562 . 1 1 63 63 THR HA H 1 4.7310 0.0000 . 1 . . . . . 55 THR HA . 27032 1 563 . 1 1 63 63 THR HB H 1 3.9350 0.0000 . 1 . . . . . 55 THR HB . 27032 1 564 . 1 1 63 63 THR HG21 H 1 1.2220 0.0000 . 1 . . . . . 55 THR HG21 . 27032 1 565 . 1 1 63 63 THR HG22 H 1 1.2220 0.0000 . 1 . . . . . 55 THR HG21 . 27032 1 566 . 1 1 63 63 THR HG23 H 1 1.2220 0.0000 . 1 . . . . . 55 THR HG21 . 27032 1 567 . 1 1 63 63 THR C C 13 173.9260 0.0000 . 1 . . . . . 55 THR C . 27032 1 568 . 1 1 63 63 THR CA C 13 61.5440 0.0000 . 1 . . . . . 55 THR CA . 27032 1 569 . 1 1 63 63 THR CB C 13 70.5610 0.0000 . 1 . . . . . 55 THR CB . 27032 1 570 . 1 1 63 63 THR CG2 C 13 21.4100 0.0000 . 1 . . . . . 55 THR CG2 . 27032 1 571 . 1 1 63 63 THR N N 15 123.5060 0.0000 . 1 . . . . . 55 THR N . 27032 1 572 . 1 1 64 64 GLU H H 1 7.8150 0.0000 . 1 . . . . . 56 GLU H . 27032 1 573 . 1 1 64 64 GLU HA H 1 4.2940 0.0000 . 1 . . . . . 56 GLU HA . 27032 1 574 . 1 1 64 64 GLU HB2 H 1 2.1640 0.0000 . 2 . . . . . 56 GLU HB2 . 27032 1 575 . 1 1 64 64 GLU HG2 H 1 2.3430 0.0000 . 2 . . . . . 56 GLU HG2 . 27032 1 576 . 1 1 64 64 GLU CA C 13 58.2190 0.0000 . 1 . . . . . 56 GLU CA . 27032 1 577 . 1 1 64 64 GLU CB C 13 32.8880 0.0000 . 1 . . . . . 56 GLU CB . 27032 1 578 . 1 1 64 64 GLU CG C 13 37.3180 0.0000 . 1 . . . . . 56 GLU CG . 27032 1 579 . 1 1 64 64 GLU N N 15 133.2390 0.0000 . 1 . . . . . 56 GLU N . 27032 1 stop_ save_