data_27031 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27031 _Entry.Title ; Chemical shift assignment of DANCER-1, a natively folded and dynamic hexamutant 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. . . 27031 2 James Davey . A. . . 27031 3 Natalie Goto . K. . . 27031 4 Roberto Chica . A. . . 27031 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 ; . 27031 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27031 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 162 27031 '15N chemical shifts' 56 27031 '1H chemical shifts' 253 27031 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' 27031 1 . . 2017-10-10 2017-02-10 original author 'original release' 27031 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27030 DANCER-0 27031 BMRB 27032 DANCER-3 27031 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27031 _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. . . 27031 1 2 Adam Damry . M. . . 27031 1 3 Natalie Goto . K. . . 27031 1 4 Roberto Chica . A. . . 27031 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'computational design' 27031 1 'conformational exchange' 27031 1 dynamics 27031 1 immunoglobulin-binding 27031 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27031 _Assembly.ID 1 _Assembly.Name DANCER-1 _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-1 1 $DANCER-1 A . yes native no no . . . 27031 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DANCER-1 _Entity.Sf_category entity _Entity.Sf_framecode DANCER-1 _Entity.Entry_ID 27031 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DANCER-1 _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 ; MHHHHHHGMTFKAIINGKTL KGETTTEAVDAATAEKVFKQ YFNDNGLDGEWTYDDATKTF TITE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; His-tag residues numbered -7 through 0 in assigned chemical shifts file such that GB1's initiating Met is residue 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/L5A/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 . 27031 1 2 -6 HIS . 27031 1 3 -5 HIS . 27031 1 4 -4 HIS . 27031 1 5 -3 HIS . 27031 1 6 -2 HIS . 27031 1 7 -1 HIS . 27031 1 8 0 GLY . 27031 1 9 1 MET . 27031 1 10 2 THR . 27031 1 11 3 PHE . 27031 1 12 4 LYS . 27031 1 13 5 ALA . 27031 1 14 6 ILE . 27031 1 15 7 ILE . 27031 1 16 8 ASN . 27031 1 17 9 GLY . 27031 1 18 10 LYS . 27031 1 19 11 THR . 27031 1 20 12 LEU . 27031 1 21 13 LYS . 27031 1 22 14 GLY . 27031 1 23 15 GLU . 27031 1 24 16 THR . 27031 1 25 17 THR . 27031 1 26 18 THR . 27031 1 27 19 GLU . 27031 1 28 20 ALA . 27031 1 29 21 VAL . 27031 1 30 22 ASP . 27031 1 31 23 ALA . 27031 1 32 24 ALA . 27031 1 33 25 THR . 27031 1 34 26 ALA . 27031 1 35 27 GLU . 27031 1 36 28 LYS . 27031 1 37 29 VAL . 27031 1 38 30 PHE . 27031 1 39 31 LYS . 27031 1 40 32 GLN . 27031 1 41 33 TYR . 27031 1 42 34 PHE . 27031 1 43 35 ASN . 27031 1 44 36 ASP . 27031 1 45 37 ASN . 27031 1 46 38 GLY . 27031 1 47 39 LEU . 27031 1 48 40 ASP . 27031 1 49 41 GLY . 27031 1 50 42 GLU . 27031 1 51 43 TRP . 27031 1 52 44 THR . 27031 1 53 45 TYR . 27031 1 54 46 ASP . 27031 1 55 47 ASP . 27031 1 56 48 ALA . 27031 1 57 49 THR . 27031 1 58 50 LYS . 27031 1 59 51 THR . 27031 1 60 52 PHE . 27031 1 61 53 THR . 27031 1 62 54 ILE . 27031 1 63 55 THR . 27031 1 64 56 GLU . 27031 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 27031 1 . HIS 2 2 27031 1 . HIS 3 3 27031 1 . HIS 4 4 27031 1 . HIS 5 5 27031 1 . HIS 6 6 27031 1 . HIS 7 7 27031 1 . GLY 8 8 27031 1 . MET 9 9 27031 1 . THR 10 10 27031 1 . PHE 11 11 27031 1 . LYS 12 12 27031 1 . ALA 13 13 27031 1 . ILE 14 14 27031 1 . ILE 15 15 27031 1 . ASN 16 16 27031 1 . GLY 17 17 27031 1 . LYS 18 18 27031 1 . THR 19 19 27031 1 . LEU 20 20 27031 1 . LYS 21 21 27031 1 . GLY 22 22 27031 1 . GLU 23 23 27031 1 . THR 24 24 27031 1 . THR 25 25 27031 1 . THR 26 26 27031 1 . GLU 27 27 27031 1 . ALA 28 28 27031 1 . VAL 29 29 27031 1 . ASP 30 30 27031 1 . ALA 31 31 27031 1 . ALA 32 32 27031 1 . THR 33 33 27031 1 . ALA 34 34 27031 1 . GLU 35 35 27031 1 . LYS 36 36 27031 1 . VAL 37 37 27031 1 . PHE 38 38 27031 1 . LYS 39 39 27031 1 . GLN 40 40 27031 1 . TYR 41 41 27031 1 . PHE 42 42 27031 1 . ASN 43 43 27031 1 . ASP 44 44 27031 1 . ASN 45 45 27031 1 . GLY 46 46 27031 1 . LEU 47 47 27031 1 . ASP 48 48 27031 1 . GLY 49 49 27031 1 . GLU 50 50 27031 1 . TRP 51 51 27031 1 . THR 52 52 27031 1 . TYR 53 53 27031 1 . ASP 54 54 27031 1 . ASP 55 55 27031 1 . ALA 56 56 27031 1 . THR 57 57 27031 1 . LYS 58 58 27031 1 . THR 59 59 27031 1 . PHE 60 60 27031 1 . THR 61 61 27031 1 . ILE 62 62 27031 1 . THR 63 63 27031 1 . GLU 64 64 27031 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 27031 _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-1 . 1325 organism . 'Streptococcus sp. GX7805' 'Streptococcus sp. GX7805' . . Bacteria . Streptococcus 'Streptococcus sp. GX7805' . . . . . . . . . . . spg . 27031 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 27031 _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-1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pJ414 . . . 27031 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27031 _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-1 '[U-99% 13C; U-98% 15N]' . . 1 $DANCER-1 . . 1 . . mM . . . . 27031 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27031 1 3 EDTA 'natural abundance' . . . . . . 100 . . uM . . . . 27031 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 27031 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 27031 _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 27031 1 pH 7.4 . pH 27031 1 pressure 1 . atm 27031 1 temperature 298 . K 27031 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27031 _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' . . 27031 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27031 2 'peak picking' 27031 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27031 _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' . . 27031 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27031 1 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 27031 _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 27031 _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 . . . 27031 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 27031 _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 . . . . . . . . . . . . . . . . 27031 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27031 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27031 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27031 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27031 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27031 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 27031 _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 . . . . . 27031 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27031 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27031 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 27031 _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' . . . 27031 1 4 '3D HNCACB' . . . 27031 1 5 '3D HNCO' . . . 27031 1 6 '3D 1H-15N TOCSY' . . . 27031 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 . . 27031 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 8.4150 0.0000 . 1 . . . . . 1 MET H . 27031 1 2 . 1 1 9 9 MET HA H 1 4.6960 0.0000 . 1 . . . . . 1 MET HA . 27031 1 3 . 1 1 9 9 MET HB2 H 1 1.9260 0.0000 . 2 . . . . . 1 MET HB2 . 27031 1 4 . 1 1 9 9 MET HG2 H 1 2.3620 0.0000 . 2 . . . . . 1 MET HG2 . 27031 1 5 . 1 1 9 9 MET C C 13 174.2880 0.0000 . 1 . . . . . 1 MET C . 27031 1 6 . 1 1 9 9 MET CA C 13 54.6300 0.0000 . 1 . . . . . 1 MET CA . 27031 1 7 . 1 1 9 9 MET CB C 13 35.1250 0.0000 . 1 . . . . . 1 MET CB . 27031 1 8 . 1 1 9 9 MET N N 15 120.9440 0.0000 . 1 . . . . . 1 MET N . 27031 1 9 . 1 1 10 10 THR H H 1 8.1350 0.0000 . 1 . . . . . 2 THR H . 27031 1 10 . 1 1 10 10 THR HA H 1 4.8310 0.0000 . 1 . . . . . 2 THR HA . 27031 1 11 . 1 1 10 10 THR HB H 1 3.9220 0.0000 . 1 . . . . . 2 THR HB . 27031 1 12 . 1 1 10 10 THR HG21 H 1 1.2210 0.0000 . 1 . . . . . 2 THR HG21 . 27031 1 13 . 1 1 10 10 THR HG22 H 1 1.2210 0.0000 . 1 . . . . . 2 THR HG21 . 27031 1 14 . 1 1 10 10 THR HG23 H 1 1.2210 0.0000 . 1 . . . . . 2 THR HG21 . 27031 1 15 . 1 1 10 10 THR C C 13 174.2840 0.0000 . 1 . . . . . 2 THR C . 27031 1 16 . 1 1 10 10 THR CA C 13 63.7060 0.0000 . 1 . . . . . 2 THR CA . 27031 1 17 . 1 1 10 10 THR CB C 13 69.4270 0.0000 . 1 . . . . . 2 THR CB . 27031 1 18 . 1 1 10 10 THR N N 15 117.0920 0.0000 . 1 . . . . . 2 THR N . 27031 1 19 . 1 1 11 11 PHE H H 1 9.3680 0.0000 . 1 . . . . . 3 PHE H . 27031 1 20 . 1 1 11 11 PHE HA H 1 5.3880 0.0000 . 1 . . . . . 3 PHE HA . 27031 1 21 . 1 1 11 11 PHE HB2 H 1 3.4020 0.0000 . 2 . . . . . 3 PHE HB2 . 27031 1 22 . 1 1 11 11 PHE HB3 H 1 2.9510 0.0000 . 2 . . . . . 3 PHE HB3 . 27031 1 23 . 1 1 11 11 PHE C C 13 174.4580 0.0000 . 1 . . . . . 3 PHE C . 27031 1 24 . 1 1 11 11 PHE CA C 13 57.0920 0.0000 . 1 . . . . . 3 PHE CA . 27031 1 25 . 1 1 11 11 PHE CB C 13 44.2780 0.0000 . 1 . . . . . 3 PHE CB . 27031 1 26 . 1 1 11 11 PHE N N 15 126.4470 0.0000 . 1 . . . . . 3 PHE N . 27031 1 27 . 1 1 12 12 LYS H H 1 8.9310 0.0000 . 1 . . . . . 4 LYS H . 27031 1 28 . 1 1 12 12 LYS HA H 1 5.4720 0.0000 . 1 . . . . . 4 LYS HA . 27031 1 29 . 1 1 12 12 LYS HB2 H 1 1.9860 0.0000 . 2 . . . . . 4 LYS HB2 . 27031 1 30 . 1 1 12 12 LYS C C 13 174.3730 0.0000 . 1 . . . . . 4 LYS C . 27031 1 31 . 1 1 12 12 LYS CA C 13 54.9950 0.0000 . 1 . . . . . 4 LYS CA . 27031 1 32 . 1 1 12 12 LYS CB C 13 36.4410 0.0000 . 1 . . . . . 4 LYS CB . 27031 1 33 . 1 1 12 12 LYS N N 15 121.9990 0.0000 . 1 . . . . . 4 LYS N . 27031 1 34 . 1 1 13 13 ALA H H 1 8.6380 0.0000 . 1 . . . . . 5 ALA H . 27031 1 35 . 1 1 13 13 ALA HA H 1 5.4360 0.0000 . 1 . . . . . 5 ALA HA . 27031 1 36 . 1 1 13 13 ALA HB1 H 1 0.1530 0.0000 . 1 . . . . . 5 ALA HB1 . 27031 1 37 . 1 1 13 13 ALA HB2 H 1 0.1530 0.0000 . 1 . . . . . 5 ALA HB1 . 27031 1 38 . 1 1 13 13 ALA HB3 H 1 0.1530 0.0000 . 1 . . . . . 5 ALA HB1 . 27031 1 39 . 1 1 13 13 ALA C C 13 175.4020 0.0000 . 1 . . . . . 5 ALA C . 27031 1 40 . 1 1 13 13 ALA CA C 13 50.0470 0.0000 . 1 . . . . . 5 ALA CA . 27031 1 41 . 1 1 13 13 ALA CB C 13 18.7000 0.0000 . 1 . . . . . 5 ALA CB . 27031 1 42 . 1 1 13 13 ALA N N 15 125.8880 0.0000 . 1 . . . . . 5 ALA N . 27031 1 43 . 1 1 14 14 ILE H H 1 9.0400 0.0000 . 1 . . . . . 6 ILE H . 27031 1 44 . 1 1 14 14 ILE HA H 1 4.3840 0.0000 . 1 . . . . . 6 ILE HA . 27031 1 45 . 1 1 14 14 ILE HB H 1 1.9020 0.0000 . 1 . . . . . 6 ILE HB . 27031 1 46 . 1 1 14 14 ILE HG12 H 1 1.3060 0.0000 . 2 . . . . . 6 ILE HG12 . 27031 1 47 . 1 1 14 14 ILE C C 13 174.3730 0.0000 . 1 . . . . . 6 ILE C . 27031 1 48 . 1 1 14 14 ILE CA C 13 60.4820 0.0000 . 1 . . . . . 6 ILE CA . 27031 1 49 . 1 1 14 14 ILE CB C 13 39.0810 0.0000 . 1 . . . . . 6 ILE CB . 27031 1 50 . 1 1 14 14 ILE N N 15 122.9650 0.0000 . 1 . . . . . 6 ILE N . 27031 1 51 . 1 1 15 15 ILE H H 1 8.6130 0.0000 . 1 . . . . . 7 ILE H . 27031 1 52 . 1 1 15 15 ILE HA H 1 4.3080 0.0000 . 1 . . . . . 7 ILE HA . 27031 1 53 . 1 1 15 15 ILE HB H 1 1.5960 0.0000 . 1 . . . . . 7 ILE HB . 27031 1 54 . 1 1 15 15 ILE HG12 H 1 1.2620 0.0000 . 2 . . . . . 7 ILE HG12 . 27031 1 55 . 1 1 15 15 ILE HG13 H 1 0.8560 0.0000 . 2 . . . . . 7 ILE HG13 . 27031 1 56 . 1 1 15 15 ILE HG21 H 1 0.4060 0.0000 . 1 . . . . . 7 ILE HG21 . 27031 1 57 . 1 1 15 15 ILE HG22 H 1 0.4060 0.0000 . 1 . . . . . 7 ILE HG21 . 27031 1 58 . 1 1 15 15 ILE HG23 H 1 0.4060 0.0000 . 1 . . . . . 7 ILE HG21 . 27031 1 59 . 1 1 15 15 ILE HD11 H 1 0.0190 0.0000 . 1 . . . . . 7 ILE HD11 . 27031 1 60 . 1 1 15 15 ILE HD12 H 1 0.0190 0.0000 . 1 . . . . . 7 ILE HD11 . 27031 1 61 . 1 1 15 15 ILE HD13 H 1 0.0190 0.0000 . 1 . . . . . 7 ILE HD11 . 27031 1 62 . 1 1 15 15 ILE C C 13 174.8870 0.0000 . 1 . . . . . 7 ILE C . 27031 1 63 . 1 1 15 15 ILE CA C 13 60.5110 0.0000 . 1 . . . . . 7 ILE CA . 27031 1 64 . 1 1 15 15 ILE CB C 13 39.3850 0.0000 . 1 . . . . . 7 ILE CB . 27031 1 65 . 1 1 15 15 ILE N N 15 126.6330 0.0000 . 1 . . . . . 7 ILE N . 27031 1 66 . 1 1 16 16 ASN H H 1 8.9740 0.0000 . 1 . . . . . 8 ASN H . 27031 1 67 . 1 1 16 16 ASN HA H 1 5.2510 0.0000 . 1 . . . . . 8 ASN HA . 27031 1 68 . 1 1 16 16 ASN HB2 H 1 2.9450 0.0000 . 2 . . . . . 8 ASN HB2 . 27031 1 69 . 1 1 16 16 ASN HB3 H 1 2.5280 0.0000 . 2 . . . . . 8 ASN HB3 . 27031 1 70 . 1 1 16 16 ASN C C 13 175.4410 0.0000 . 1 . . . . . 8 ASN C . 27031 1 71 . 1 1 16 16 ASN CA C 13 51.1500 0.0000 . 1 . . . . . 8 ASN CA . 27031 1 72 . 1 1 16 16 ASN CB C 13 38.0450 0.0000 . 1 . . . . . 8 ASN CB . 27031 1 73 . 1 1 16 16 ASN N N 15 128.9110 0.0000 . 1 . . . . . 8 ASN N . 27031 1 74 . 1 1 17 17 GLY H H 1 7.9020 0.0000 . 1 . . . . . 9 GLY H . 27031 1 75 . 1 1 17 17 GLY HA2 H 1 4.5010 0.0000 . 2 . . . . . 9 GLY HA2 . 27031 1 76 . 1 1 17 17 GLY HA3 H 1 4.1130 0.0000 . 2 . . . . . 9 GLY HA3 . 27031 1 77 . 1 1 17 17 GLY C C 13 173.7640 0.0000 . 1 . . . . . 9 GLY C . 27031 1 78 . 1 1 17 17 GLY CA C 13 44.6060 0.0000 . 1 . . . . . 9 GLY CA . 27031 1 79 . 1 1 17 17 GLY N N 15 110.3640 0.0000 . 1 . . . . . 9 GLY N . 27031 1 80 . 1 1 18 18 LYS H H 1 9.2490 0.0000 . 1 . . . . . 10 LYS H . 27031 1 81 . 1 1 18 18 LYS HA H 1 4.1230 0.0000 . 1 . . . . . 10 LYS HA . 27031 1 82 . 1 1 18 18 LYS HB2 H 1 1.8060 0.0000 . 2 . . . . . 10 LYS HB2 . 27031 1 83 . 1 1 18 18 LYS C C 13 178.9120 0.0000 . 1 . . . . . 10 LYS C . 27031 1 84 . 1 1 18 18 LYS CA C 13 59.0950 0.0000 . 1 . . . . . 10 LYS CA . 27031 1 85 . 1 1 18 18 LYS CB C 13 32.7280 0.0000 . 1 . . . . . 10 LYS CB . 27031 1 86 . 1 1 18 18 LYS N N 15 120.7500 0.0000 . 1 . . . . . 10 LYS N . 27031 1 87 . 1 1 19 19 THR H H 1 8.8060 0.0000 . 1 . . . . . 11 THR H . 27031 1 88 . 1 1 19 19 THR HA H 1 4.3910 0.0000 . 1 . . . . . 11 THR HA . 27031 1 89 . 1 1 19 19 THR HB H 1 4.2480 0.0000 . 1 . . . . . 11 THR HB . 27031 1 90 . 1 1 19 19 THR HG21 H 1 1.2030 0.0000 . 1 . . . . . 11 THR HG21 . 27031 1 91 . 1 1 19 19 THR HG22 H 1 1.2030 0.0000 . 1 . . . . . 11 THR HG21 . 27031 1 92 . 1 1 19 19 THR HG23 H 1 1.2030 0.0000 . 1 . . . . . 11 THR HG21 . 27031 1 93 . 1 1 19 19 THR C C 13 173.8710 0.0000 . 1 . . . . . 11 THR C . 27031 1 94 . 1 1 19 19 THR CA C 13 62.2640 0.0000 . 1 . . . . . 11 THR CA . 27031 1 95 . 1 1 19 19 THR CB C 13 70.0120 0.0000 . 1 . . . . . 11 THR CB . 27031 1 96 . 1 1 19 19 THR N N 15 109.6200 0.0000 . 1 . . . . . 11 THR N . 27031 1 97 . 1 1 20 20 LEU H H 1 7.6090 0.0000 . 1 . . . . . 12 LEU H . 27031 1 98 . 1 1 20 20 LEU HA H 1 4.4730 0.0000 . 1 . . . . . 12 LEU HA . 27031 1 99 . 1 1 20 20 LEU HB2 H 1 1.5710 0.0000 . 2 . . . . . 12 LEU HB2 . 27031 1 100 . 1 1 20 20 LEU HB3 H 1 1.4930 0.0000 . 2 . . . . . 12 LEU HB3 . 27031 1 101 . 1 1 20 20 LEU HG H 1 1.4270 0.0000 . 1 . . . . . 12 LEU HG . 27031 1 102 . 1 1 20 20 LEU HD11 H 1 0.8710 0.0000 . 2 . . . . . 12 LEU HD11 . 27031 1 103 . 1 1 20 20 LEU HD12 H 1 0.8710 0.0000 . 2 . . . . . 12 LEU HD11 . 27031 1 104 . 1 1 20 20 LEU HD13 H 1 0.8710 0.0000 . 2 . . . . . 12 LEU HD11 . 27031 1 105 . 1 1 20 20 LEU C C 13 173.8170 0.0000 . 1 . . . . . 12 LEU C . 27031 1 106 . 1 1 20 20 LEU CA C 13 55.1400 0.0000 . 1 . . . . . 12 LEU CA . 27031 1 107 . 1 1 20 20 LEU CB C 13 43.6830 0.0000 . 1 . . . . . 12 LEU CB . 27031 1 108 . 1 1 20 20 LEU N N 15 125.0800 0.0000 . 1 . . . . . 12 LEU N . 27031 1 109 . 1 1 21 21 LYS H H 1 8.0830 0.0000 . 1 . . . . . 13 LYS H . 27031 1 110 . 1 1 21 21 LYS HA H 1 5.1800 0.0000 . 1 . . . . . 13 LYS HA . 27031 1 111 . 1 1 21 21 LYS HB2 H 1 1.8030 0.0000 . 2 . . . . . 13 LYS HB2 . 27031 1 112 . 1 1 21 21 LYS HG2 H 1 1.4720 0.0000 . 2 . . . . . 13 LYS HG2 . 27031 1 113 . 1 1 21 21 LYS C C 13 176.3110 0.0000 . 1 . . . . . 13 LYS C . 27031 1 114 . 1 1 21 21 LYS CA C 13 53.9920 0.0000 . 1 . . . . . 13 LYS CA . 27031 1 115 . 1 1 21 21 LYS CB C 13 34.9830 0.0000 . 1 . . . . . 13 LYS CB . 27031 1 116 . 1 1 21 21 LYS N N 15 122.3860 0.0000 . 1 . . . . . 13 LYS N . 27031 1 117 . 1 1 22 22 GLY H H 1 8.3750 0.0000 . 1 . . . . . 14 GLY H . 27031 1 118 . 1 1 22 22 GLY HA2 H 1 4.1940 0.0000 . 2 . . . . . 14 GLY HA2 . 27031 1 119 . 1 1 22 22 GLY HA3 H 1 3.7780 0.0000 . 2 . . . . . 14 GLY HA3 . 27031 1 120 . 1 1 22 22 GLY C C 13 171.5580 0.0000 . 1 . . . . . 14 GLY C . 27031 1 121 . 1 1 22 22 GLY CA C 13 45.0550 0.0000 . 1 . . . . . 14 GLY CA . 27031 1 122 . 1 1 22 22 GLY N N 15 109.6980 0.0000 . 1 . . . . . 14 GLY N . 27031 1 123 . 1 1 23 23 GLU H H 1 8.4230 0.0000 . 1 . . . . . 15 GLU H . 27031 1 124 . 1 1 23 23 GLU HA H 1 5.5410 0.0000 . 1 . . . . . 15 GLU HA . 27031 1 125 . 1 1 23 23 GLU HB2 H 1 2.1260 0.0000 . 2 . . . . . 15 GLU HB2 . 27031 1 126 . 1 1 23 23 GLU C C 13 174.9040 0.0000 . 1 . . . . . 15 GLU C . 27031 1 127 . 1 1 23 23 GLU CA C 13 54.9490 0.0000 . 1 . . . . . 15 GLU CA . 27031 1 128 . 1 1 23 23 GLU CB C 13 33.4190 0.0000 . 1 . . . . . 15 GLU CB . 27031 1 129 . 1 1 23 23 GLU N N 15 119.0540 0.0000 . 1 . . . . . 15 GLU N . 27031 1 130 . 1 1 24 24 THR H H 1 8.8530 0.0000 . 1 . . . . . 16 THR H . 27031 1 131 . 1 1 24 24 THR HA H 1 4.7210 0.0000 . 1 . . . . . 16 THR HA . 27031 1 132 . 1 1 24 24 THR HB H 1 4.2630 0.0000 . 1 . . . . . 16 THR HB . 27031 1 133 . 1 1 24 24 THR C C 13 173.5800 0.0000 . 1 . . . . . 16 THR C . 27031 1 134 . 1 1 24 24 THR CA C 13 60.0360 0.0000 . 1 . . . . . 16 THR CA . 27031 1 135 . 1 1 24 24 THR CB C 13 70.2370 0.0000 . 1 . . . . . 16 THR CB . 27031 1 136 . 1 1 24 24 THR N N 15 116.8610 0.0000 . 1 . . . . . 16 THR N . 27031 1 137 . 1 1 25 25 THR H H 1 9.8460 0.0000 . 1 . . . . . 17 THR H . 27031 1 138 . 1 1 25 25 THR HA H 1 5.8990 0.0000 . 1 . . . . . 17 THR HA . 27031 1 139 . 1 1 25 25 THR HB H 1 4.3600 0.0000 . 1 . . . . . 17 THR HB . 27031 1 140 . 1 1 25 25 THR HG21 H 1 1.2480 0.0000 . 1 . . . . . 17 THR HG21 . 27031 1 141 . 1 1 25 25 THR HG22 H 1 1.2480 0.0000 . 1 . . . . . 17 THR HG21 . 27031 1 142 . 1 1 25 25 THR HG23 H 1 1.2480 0.0000 . 1 . . . . . 17 THR HG21 . 27031 1 143 . 1 1 25 25 THR C C 13 173.9910 0.0000 . 1 . . . . . 17 THR C . 27031 1 144 . 1 1 25 25 THR CA C 13 59.8170 0.0000 . 1 . . . . . 17 THR CA . 27031 1 145 . 1 1 25 25 THR CB C 13 73.2060 0.0000 . 1 . . . . . 17 THR CB . 27031 1 146 . 1 1 25 25 THR N N 15 111.2920 0.0000 . 1 . . . . . 17 THR N . 27031 1 147 . 1 1 26 26 THR H H 1 9.0220 0.0000 . 1 . . . . . 18 THR H . 27031 1 148 . 1 1 26 26 THR HA H 1 4.6570 0.0000 . 1 . . . . . 18 THR HA . 27031 1 149 . 1 1 26 26 THR HB H 1 3.8360 0.0000 . 1 . . . . . 18 THR HB . 27031 1 150 . 1 1 26 26 THR HG21 H 1 0.4870 0.0000 . 1 . . . . . 18 THR HG21 . 27031 1 151 . 1 1 26 26 THR HG22 H 1 0.4870 0.0000 . 1 . . . . . 18 THR HG21 . 27031 1 152 . 1 1 26 26 THR HG23 H 1 0.4870 0.0000 . 1 . . . . . 18 THR HG21 . 27031 1 153 . 1 1 26 26 THR C C 13 171.1390 0.0000 . 1 . . . . . 18 THR C . 27031 1 154 . 1 1 26 26 THR CA C 13 62.3590 0.0000 . 1 . . . . . 18 THR CA . 27031 1 155 . 1 1 26 26 THR CB C 13 70.1310 0.0000 . 1 . . . . . 18 THR CB . 27031 1 156 . 1 1 26 26 THR N N 15 115.4800 0.0000 . 1 . . . . . 18 THR N . 27031 1 157 . 1 1 27 27 GLU H H 1 8.0750 0.0000 . 1 . . . . . 19 GLU H . 27031 1 158 . 1 1 27 27 GLU HA H 1 5.5320 0.0000 . 1 . . . . . 19 GLU HA . 27031 1 159 . 1 1 27 27 GLU HB2 H 1 1.8540 0.0000 . 2 . . . . . 19 GLU HB2 . 27031 1 160 . 1 1 27 27 GLU HG2 H 1 2.1170 0.0000 . 2 . . . . . 19 GLU HG2 . 27031 1 161 . 1 1 27 27 GLU C C 13 176.2340 0.0000 . 1 . . . . . 19 GLU C . 27031 1 162 . 1 1 27 27 GLU CA C 13 54.9280 0.0000 . 1 . . . . . 19 GLU CA . 27031 1 163 . 1 1 27 27 GLU CB C 13 30.9420 0.0000 . 1 . . . . . 19 GLU CB . 27031 1 164 . 1 1 27 27 GLU N N 15 124.9330 0.0000 . 1 . . . . . 19 GLU N . 27031 1 165 . 1 1 28 28 ALA H H 1 9.3590 0.0000 . 1 . . . . . 20 ALA H . 27031 1 166 . 1 1 28 28 ALA HA H 1 4.9110 0.0000 . 1 . . . . . 20 ALA HA . 27031 1 167 . 1 1 28 28 ALA HB1 H 1 1.3100 0.0000 . 1 . . . . . 20 ALA HB1 . 27031 1 168 . 1 1 28 28 ALA HB2 H 1 1.3100 0.0000 . 1 . . . . . 20 ALA HB1 . 27031 1 169 . 1 1 28 28 ALA HB3 H 1 1.3100 0.0000 . 1 . . . . . 20 ALA HB1 . 27031 1 170 . 1 1 28 28 ALA C C 13 177.3810 0.0000 . 1 . . . . . 20 ALA C . 27031 1 171 . 1 1 28 28 ALA CA C 13 50.9830 0.0000 . 1 . . . . . 20 ALA CA . 27031 1 172 . 1 1 28 28 ALA CB C 13 23.3500 0.0000 . 1 . . . . . 20 ALA CB . 27031 1 173 . 1 1 28 28 ALA N N 15 125.5640 0.0000 . 1 . . . . . 20 ALA N . 27031 1 174 . 1 1 29 29 VAL H H 1 8.4590 0.0000 . 1 . . . . . 21 VAL H . 27031 1 175 . 1 1 29 29 VAL HA H 1 4.1690 0.0000 . 1 . . . . . 21 VAL HA . 27031 1 176 . 1 1 29 29 VAL HB H 1 2.1580 0.0000 . 1 . . . . . 21 VAL HB . 27031 1 177 . 1 1 29 29 VAL HG11 H 1 0.9630 0.0000 . 2 . . . . . 21 VAL HG11 . 27031 1 178 . 1 1 29 29 VAL HG12 H 1 0.9630 0.0000 . 2 . . . . . 21 VAL HG11 . 27031 1 179 . 1 1 29 29 VAL HG13 H 1 0.9630 0.0000 . 2 . . . . . 21 VAL HG11 . 27031 1 180 . 1 1 29 29 VAL HG21 H 1 0.9630 0.0000 . 2 . . . . . 21 VAL HG21 . 27031 1 181 . 1 1 29 29 VAL HG22 H 1 0.9630 0.0000 . 2 . . . . . 21 VAL HG21 . 27031 1 182 . 1 1 29 29 VAL HG23 H 1 0.9630 0.0000 . 2 . . . . . 21 VAL HG21 . 27031 1 183 . 1 1 29 29 VAL C C 13 174.7840 0.0000 . 1 . . . . . 21 VAL C . 27031 1 184 . 1 1 29 29 VAL CA C 13 63.7820 0.0000 . 1 . . . . . 21 VAL CA . 27031 1 185 . 1 1 29 29 VAL CB C 13 31.9290 0.0000 . 1 . . . . . 21 VAL CB . 27031 1 186 . 1 1 29 29 VAL N N 15 114.2880 0.0000 . 1 . . . . . 21 VAL N . 27031 1 187 . 1 1 30 30 ASP H H 1 7.2690 0.0000 . 1 . . . . . 22 ASP H . 27031 1 188 . 1 1 30 30 ASP HA H 1 4.6910 0.0000 . 1 . . . . . 22 ASP HA . 27031 1 189 . 1 1 30 30 ASP HB2 H 1 3.0510 0.0000 . 2 . . . . . 22 ASP HB2 . 27031 1 190 . 1 1 30 30 ASP C C 13 174.2290 0.0000 . 1 . . . . . 22 ASP C . 27031 1 191 . 1 1 30 30 ASP CA C 13 52.7280 0.0000 . 1 . . . . . 22 ASP CA . 27031 1 192 . 1 1 30 30 ASP CB C 13 42.3090 0.0000 . 1 . . . . . 22 ASP CB . 27031 1 193 . 1 1 30 30 ASP N N 15 113.6550 0.0000 . 1 . . . . . 22 ASP N . 27031 1 194 . 1 1 31 31 ALA H H 1 8.6400 0.0000 . 1 . . . . . 23 ALA H . 27031 1 195 . 1 1 31 31 ALA HA H 1 3.1520 0.0000 . 1 . . . . . 23 ALA HA . 27031 1 196 . 1 1 31 31 ALA HB1 H 1 1.1300 0.0000 . 1 . . . . . 23 ALA HB1 . 27031 1 197 . 1 1 31 31 ALA HB2 H 1 1.1300 0.0000 . 1 . . . . . 23 ALA HB1 . 27031 1 198 . 1 1 31 31 ALA HB3 H 1 1.1300 0.0000 . 1 . . . . . 23 ALA HB1 . 27031 1 199 . 1 1 31 31 ALA C C 13 179.0870 0.0000 . 1 . . . . . 23 ALA C . 27031 1 200 . 1 1 31 31 ALA CA C 13 54.7880 0.0000 . 1 . . . . . 23 ALA CA . 27031 1 201 . 1 1 31 31 ALA CB C 13 17.4410 0.0000 . 1 . . . . . 23 ALA CB . 27031 1 202 . 1 1 31 31 ALA N N 15 122.0670 0.0000 . 1 . . . . . 23 ALA N . 27031 1 203 . 1 1 32 32 ALA H H 1 8.1240 0.0000 . 1 . . . . . 24 ALA H . 27031 1 204 . 1 1 32 32 ALA HA H 1 4.0080 0.0000 . 1 . . . . . 24 ALA HA . 27031 1 205 . 1 1 32 32 ALA HB1 H 1 1.3060 0.0000 . 1 . . . . . 24 ALA HB1 . 27031 1 206 . 1 1 32 32 ALA HB2 H 1 1.3060 0.0000 . 1 . . . . . 24 ALA HB1 . 27031 1 207 . 1 1 32 32 ALA HB3 H 1 1.3060 0.0000 . 1 . . . . . 24 ALA HB1 . 27031 1 208 . 1 1 32 32 ALA C C 13 180.9210 0.0000 . 1 . . . . . 24 ALA C . 27031 1 209 . 1 1 32 32 ALA CA C 13 54.9590 0.0000 . 1 . . . . . 24 ALA CA . 27031 1 210 . 1 1 32 32 ALA CB C 13 17.8110 0.0000 . 1 . . . . . 24 ALA CB . 27031 1 211 . 1 1 32 32 ALA N N 15 120.8020 0.0000 . 1 . . . . . 24 ALA N . 27031 1 212 . 1 1 33 33 THR H H 1 8.3030 0.0000 . 1 . . . . . 25 THR H . 27031 1 213 . 1 1 33 33 THR HA H 1 3.6990 0.0000 . 1 . . . . . 25 THR HA . 27031 1 214 . 1 1 33 33 THR HB H 1 4.0310 0.0000 . 1 . . . . . 25 THR HB . 27031 1 215 . 1 1 33 33 THR C C 13 176.0360 0.0000 . 1 . . . . . 25 THR C . 27031 1 216 . 1 1 33 33 THR CA C 13 66.5930 0.0000 . 1 . . . . . 25 THR CA . 27031 1 217 . 1 1 33 33 THR CB C 13 67.9830 0.0000 . 1 . . . . . 25 THR CB . 27031 1 218 . 1 1 33 33 THR N N 15 116.3340 0.0000 . 1 . . . . . 25 THR N . 27031 1 219 . 1 1 34 34 ALA H H 1 7.3790 0.0000 . 1 . . . . . 26 ALA H . 27031 1 220 . 1 1 34 34 ALA HA H 1 3.1330 0.0000 . 1 . . . . . 26 ALA HA . 27031 1 221 . 1 1 34 34 ALA HB1 H 1 0.5600 0.0000 . 1 . . . . . 26 ALA HB1 . 27031 1 222 . 1 1 34 34 ALA HB2 H 1 0.5600 0.0000 . 1 . . . . . 26 ALA HB1 . 27031 1 223 . 1 1 34 34 ALA HB3 H 1 0.5600 0.0000 . 1 . . . . . 26 ALA HB1 . 27031 1 224 . 1 1 34 34 ALA C C 13 177.2360 0.0000 . 1 . . . . . 26 ALA C . 27031 1 225 . 1 1 34 34 ALA CA C 13 55.0480 0.0000 . 1 . . . . . 26 ALA CA . 27031 1 226 . 1 1 34 34 ALA CB C 13 17.5240 0.0000 . 1 . . . . . 26 ALA CB . 27031 1 227 . 1 1 34 34 ALA N N 15 123.9290 0.0000 . 1 . . . . . 26 ALA N . 27031 1 228 . 1 1 35 35 GLU H H 1 8.4130 0.0000 . 1 . . . . . 27 GLU H . 27031 1 229 . 1 1 35 35 GLU HA H 1 2.8250 0.0000 . 1 . . . . . 27 GLU HA . 27031 1 230 . 1 1 35 35 GLU HB2 H 1 1.9820 0.0000 . 2 . . . . . 27 GLU HB2 . 27031 1 231 . 1 1 35 35 GLU C C 13 177.2570 0.0000 . 1 . . . . . 27 GLU C . 27031 1 232 . 1 1 35 35 GLU CA C 13 59.8830 0.0000 . 1 . . . . . 27 GLU CA . 27031 1 233 . 1 1 35 35 GLU CB C 13 29.4380 0.0000 . 1 . . . . . 27 GLU CB . 27031 1 234 . 1 1 35 35 GLU N N 15 116.8140 0.0000 . 1 . . . . . 27 GLU N . 27031 1 235 . 1 1 36 36 LYS H H 1 6.9860 0.0000 . 1 . . . . . 28 LYS H . 27031 1 236 . 1 1 36 36 LYS HA H 1 3.7590 0.0000 . 1 . . . . . 28 LYS HA . 27031 1 237 . 1 1 36 36 LYS HB2 H 1 1.8360 0.0000 . 2 . . . . . 28 LYS HB2 . 27031 1 238 . 1 1 36 36 LYS HG2 H 1 1.5320 0.0000 . 2 . . . . . 28 LYS HG2 . 27031 1 239 . 1 1 36 36 LYS C C 13 179.7020 0.0000 . 1 . . . . . 28 LYS C . 27031 1 240 . 1 1 36 36 LYS CA C 13 59.7220 0.0000 . 1 . . . . . 28 LYS CA . 27031 1 241 . 1 1 36 36 LYS CB C 13 32.1740 0.0000 . 1 . . . . . 28 LYS CB . 27031 1 242 . 1 1 36 36 LYS N N 15 116.1520 0.0000 . 1 . . . . . 28 LYS N . 27031 1 243 . 1 1 37 37 VAL H H 1 7.4260 0.0000 . 1 . . . . . 29 VAL H . 27031 1 244 . 1 1 37 37 VAL HA H 1 3.5740 0.0000 . 1 . . . . . 29 VAL HA . 27031 1 245 . 1 1 37 37 VAL HB H 1 1.7400 0.0000 . 1 . . . . . 29 VAL HB . 27031 1 246 . 1 1 37 37 VAL HG11 H 1 0.8910 0.0000 . 2 . . . . . 29 VAL HG11 . 27031 1 247 . 1 1 37 37 VAL HG12 H 1 0.8910 0.0000 . 2 . . . . . 29 VAL HG11 . 27031 1 248 . 1 1 37 37 VAL HG13 H 1 0.8910 0.0000 . 2 . . . . . 29 VAL HG11 . 27031 1 249 . 1 1 37 37 VAL HG21 H 1 0.7210 0.0000 . 2 . . . . . 29 VAL HG21 . 27031 1 250 . 1 1 37 37 VAL HG22 H 1 0.7210 0.0000 . 2 . . . . . 29 VAL HG21 . 27031 1 251 . 1 1 37 37 VAL HG23 H 1 0.7210 0.0000 . 2 . . . . . 29 VAL HG21 . 27031 1 252 . 1 1 37 37 VAL C C 13 178.3800 0.0000 . 1 . . . . . 29 VAL C . 27031 1 253 . 1 1 37 37 VAL CA C 13 66.3380 0.0000 . 1 . . . . . 29 VAL CA . 27031 1 254 . 1 1 37 37 VAL CB C 13 31.7110 0.0000 . 1 . . . . . 29 VAL CB . 27031 1 255 . 1 1 37 37 VAL N N 15 120.9500 0.0000 . 1 . . . . . 29 VAL N . 27031 1 256 . 1 1 38 38 PHE H H 1 8.5310 0.0000 . 1 . . . . . 30 PHE H . 27031 1 257 . 1 1 38 38 PHE HA H 1 4.5560 0.0000 . 1 . . . . . 30 PHE HA . 27031 1 258 . 1 1 38 38 PHE HB2 H 1 2.6530 0.0000 . 2 . . . . . 30 PHE HB2 . 27031 1 259 . 1 1 38 38 PHE C C 13 177.5380 0.0000 . 1 . . . . . 30 PHE C . 27031 1 260 . 1 1 38 38 PHE CA C 13 57.8590 0.0000 . 1 . . . . . 30 PHE CA . 27031 1 261 . 1 1 38 38 PHE CB C 13 37.8560 0.0000 . 1 . . . . . 30 PHE CB . 27031 1 262 . 1 1 38 38 PHE N N 15 119.8470 0.0000 . 1 . . . . . 30 PHE N . 27031 1 263 . 1 1 39 39 LYS H H 1 9.0740 0.0000 . 1 . . . . . 31 LYS H . 27031 1 264 . 1 1 39 39 LYS HA H 1 4.0160 0.0000 . 1 . . . . . 31 LYS HA . 27031 1 265 . 1 1 39 39 LYS HB2 H 1 1.6520 0.0000 . 2 . . . . . 31 LYS HB2 . 27031 1 266 . 1 1 39 39 LYS HG2 H 1 0.9260 0.0000 . 2 . . . . . 31 LYS HG2 . 27031 1 267 . 1 1 39 39 LYS HD2 H 1 0.7410 0.0000 . 2 . . . . . 31 LYS HD2 . 27031 1 268 . 1 1 39 39 LYS C C 13 178.9990 0.0000 . 1 . . . . . 31 LYS C . 27031 1 269 . 1 1 39 39 LYS CA C 13 60.2440 0.0000 . 1 . . . . . 31 LYS CA . 27031 1 270 . 1 1 39 39 LYS CB C 13 31.9500 0.0000 . 1 . . . . . 31 LYS CB . 27031 1 271 . 1 1 39 39 LYS N N 15 121.1250 0.0000 . 1 . . . . . 31 LYS N . 27031 1 272 . 1 1 40 40 GLN H H 1 7.4230 0.0000 . 1 . . . . . 32 GLN H . 27031 1 273 . 1 1 40 40 GLN HA H 1 4.0460 0.0000 . 1 . . . . . 32 GLN HA . 27031 1 274 . 1 1 40 40 GLN HB2 H 1 2.2030 0.0000 . 2 . . . . . 32 GLN HB2 . 27031 1 275 . 1 1 40 40 GLN HG2 H 1 2.4180 0.0000 . 2 . . . . . 32 GLN HG2 . 27031 1 276 . 1 1 40 40 GLN C C 13 177.1170 0.0000 . 1 . . . . . 32 GLN C . 27031 1 277 . 1 1 40 40 GLN CA C 13 58.6440 0.0000 . 1 . . . . . 32 GLN CA . 27031 1 278 . 1 1 40 40 GLN CB C 13 28.1710 0.0000 . 1 . . . . . 32 GLN CB . 27031 1 279 . 1 1 40 40 GLN N N 15 118.3270 0.0000 . 1 . . . . . 32 GLN N . 27031 1 280 . 1 1 41 41 TYR H H 1 7.8260 0.0000 . 1 . . . . . 33 TYR H . 27031 1 281 . 1 1 41 41 TYR HA H 1 4.2610 0.0000 . 1 . . . . . 33 TYR HA . 27031 1 282 . 1 1 41 41 TYR HB2 H 1 3.2510 0.0000 . 2 . . . . . 33 TYR HB2 . 27031 1 283 . 1 1 41 41 TYR C C 13 178.7020 0.0000 . 1 . . . . . 33 TYR C . 27031 1 284 . 1 1 41 41 TYR CA C 13 61.2440 0.0000 . 1 . . . . . 33 TYR CA . 27031 1 285 . 1 1 41 41 TYR CB C 13 37.9330 0.0000 . 1 . . . . . 33 TYR CB . 27031 1 286 . 1 1 41 41 TYR N N 15 120.7040 0.0000 . 1 . . . . . 33 TYR N . 27031 1 287 . 1 1 42 42 PHE H H 1 9.0330 0.0000 . 1 . . . . . 34 PHE H . 27031 1 288 . 1 1 42 42 PHE C C 13 178.2120 0.0000 . 1 . . . . . 34 PHE C . 27031 1 289 . 1 1 42 42 PHE CA C 13 61.7280 0.0000 . 1 . . . . . 34 PHE CA . 27031 1 290 . 1 1 42 42 PHE CB C 13 37.3310 0.0000 . 1 . . . . . 34 PHE CB . 27031 1 291 . 1 1 42 42 PHE N N 15 119.4930 0.0000 . 1 . . . . . 34 PHE N . 27031 1 292 . 1 1 43 43 ASN H H 1 8.6120 0.0000 . 1 . . . . . 35 ASN H . 27031 1 293 . 1 1 43 43 ASN HA H 1 4.5720 0.0000 . 1 . . . . . 35 ASN HA . 27031 1 294 . 1 1 43 43 ASN HB2 H 1 2.9020 0.0000 . 2 . . . . . 35 ASN HB2 . 27031 1 295 . 1 1 43 43 ASN C C 13 178.9380 0.0000 . 1 . . . . . 35 ASN C . 27031 1 296 . 1 1 43 43 ASN CA C 13 56.9330 0.0000 . 1 . . . . . 35 ASN CA . 27031 1 297 . 1 1 43 43 ASN CB C 13 38.5770 0.0000 . 1 . . . . . 35 ASN CB . 27031 1 298 . 1 1 43 43 ASN N N 15 119.3190 0.0000 . 1 . . . . . 35 ASN N . 27031 1 299 . 1 1 44 44 ASP H H 1 8.7350 0.0000 . 1 . . . . . 36 ASP H . 27031 1 300 . 1 1 44 44 ASP HA H 1 4.4430 0.0000 . 1 . . . . . 36 ASP HA . 27031 1 301 . 1 1 44 44 ASP HB2 H 1 2.7740 0.0000 . 2 . . . . . 36 ASP HB2 . 27031 1 302 . 1 1 44 44 ASP C C 13 177.1320 0.0000 . 1 . . . . . 36 ASP C . 27031 1 303 . 1 1 44 44 ASP CA C 13 56.8530 0.0000 . 1 . . . . . 36 ASP CA . 27031 1 304 . 1 1 44 44 ASP CB C 13 40.1770 0.0000 . 1 . . . . . 36 ASP CB . 27031 1 305 . 1 1 44 44 ASP N N 15 121.1430 0.0000 . 1 . . . . . 36 ASP N . 27031 1 306 . 1 1 45 45 ASN H H 1 7.4310 0.0000 . 1 . . . . . 37 ASN H . 27031 1 307 . 1 1 45 45 ASN C C 13 174.3620 0.0000 . 1 . . . . . 37 ASN C . 27031 1 308 . 1 1 45 45 ASN CA C 13 53.9380 0.0000 . 1 . . . . . 37 ASN CA . 27031 1 309 . 1 1 45 45 ASN CB C 13 39.9010 0.0000 . 1 . . . . . 37 ASN CB . 27031 1 310 . 1 1 45 45 ASN N N 15 115.6380 0.0000 . 1 . . . . . 37 ASN N . 27031 1 311 . 1 1 46 46 GLY H H 1 8.1170 0.0000 . 1 . . . . . 38 GLY H . 27031 1 312 . 1 1 46 46 GLY HA2 H 1 3.9210 0.0000 . 2 . . . . . 38 GLY HA2 . 27031 1 313 . 1 1 46 46 GLY CA C 13 45.6760 0.0000 . 1 . . . . . 38 GLY CA . 27031 1 314 . 1 1 46 46 GLY N N 15 108.0010 0.0000 . 1 . . . . . 38 GLY N . 27031 1 315 . 1 1 47 47 LEU H H 1 8.0470 0.0000 . 1 . . . . . 39 LEU H . 27031 1 316 . 1 1 47 47 LEU HA H 1 4.6060 0.0000 . 1 . . . . . 39 LEU HA . 27031 1 317 . 1 1 47 47 LEU HB2 H 1 1.3520 0.0000 . 2 . . . . . 39 LEU HB2 . 27031 1 318 . 1 1 47 47 LEU HG H 1 1.2980 0.0000 . 1 . . . . . 39 LEU HG . 27031 1 319 . 1 1 47 47 LEU C C 13 175.1160 0.0000 . 1 . . . . . 39 LEU C . 27031 1 320 . 1 1 47 47 LEU CA C 13 54.7580 0.0000 . 1 . . . . . 39 LEU CA . 27031 1 321 . 1 1 47 47 LEU CB C 13 44.2680 0.0000 . 1 . . . . . 39 LEU CB . 27031 1 322 . 1 1 47 47 LEU N N 15 121.5210 0.0000 . 1 . . . . . 39 LEU N . 27031 1 323 . 1 1 48 48 ASP H H 1 8.5030 0.0000 . 1 . . . . . 40 ASP H . 27031 1 324 . 1 1 48 48 ASP HA H 1 4.1620 0.0000 . 1 . . . . . 40 ASP HA . 27031 1 325 . 1 1 48 48 ASP HB2 H 1 3.5020 0.0000 . 2 . . . . . 40 ASP HB2 . 27031 1 326 . 1 1 48 48 ASP C C 13 174.5290 0.0000 . 1 . . . . . 40 ASP C . 27031 1 327 . 1 1 48 48 ASP CA C 13 53.3170 0.0000 . 1 . . . . . 40 ASP CA . 27031 1 328 . 1 1 48 48 ASP CB C 13 43.2060 0.0000 . 1 . . . . . 40 ASP CB . 27031 1 329 . 1 1 48 48 ASP N N 15 122.9260 0.0000 . 1 . . . . . 40 ASP N . 27031 1 330 . 1 1 49 49 GLY H H 1 8.3900 0.0000 . 1 . . . . . 41 GLY H . 27031 1 331 . 1 1 49 49 GLY HA2 H 1 4.1480 0.0000 . 2 . . . . . 41 GLY HA2 . 27031 1 332 . 1 1 49 49 GLY HA3 H 1 3.6510 0.0000 . 2 . . . . . 41 GLY HA3 . 27031 1 333 . 1 1 49 49 GLY C C 13 171.9850 0.0000 . 1 . . . . . 41 GLY C . 27031 1 334 . 1 1 49 49 GLY CA C 13 44.9960 0.0000 . 1 . . . . . 41 GLY CA . 27031 1 335 . 1 1 49 49 GLY N N 15 106.2720 0.0000 . 1 . . . . . 41 GLY N . 27031 1 336 . 1 1 50 50 GLU H H 1 8.4210 0.0000 . 1 . . . . . 42 GLU H . 27031 1 337 . 1 1 50 50 GLU HA H 1 4.3040 0.0000 . 1 . . . . . 42 GLU HA . 27031 1 338 . 1 1 50 50 GLU HB2 H 1 2.4120 0.0000 . 2 . . . . . 42 GLU HB2 . 27031 1 339 . 1 1 50 50 GLU HG2 H 1 1.8760 0.0000 . 2 . . . . . 42 GLU HG2 . 27031 1 340 . 1 1 50 50 GLU C C 13 176.8120 0.0000 . 1 . . . . . 42 GLU C . 27031 1 341 . 1 1 50 50 GLU CA C 13 55.7180 0.0000 . 1 . . . . . 42 GLU CA . 27031 1 342 . 1 1 50 50 GLU CB C 13 31.2930 0.0000 . 1 . . . . . 42 GLU CB . 27031 1 343 . 1 1 50 50 GLU N N 15 120.2100 0.0000 . 1 . . . . . 42 GLU N . 27031 1 344 . 1 1 51 51 TRP H H 1 9.2350 0.0000 . 1 . . . . . 43 TRP H . 27031 1 345 . 1 1 51 51 TRP HA H 1 5.1200 0.0000 . 1 . . . . . 43 TRP HA . 27031 1 346 . 1 1 51 51 TRP HB2 H 1 3.2210 0.0000 . 2 . . . . . 43 TRP HB2 . 27031 1 347 . 1 1 51 51 TRP HB3 H 1 3.1620 0.0000 . 2 . . . . . 43 TRP HB3 . 27031 1 348 . 1 1 51 51 TRP C C 13 176.9180 0.0000 . 1 . . . . . 43 TRP C . 27031 1 349 . 1 1 51 51 TRP CA C 13 57.3910 0.0000 . 1 . . . . . 43 TRP CA . 27031 1 350 . 1 1 51 51 TRP CB C 13 29.7070 0.0000 . 1 . . . . . 43 TRP CB . 27031 1 351 . 1 1 51 51 TRP N N 15 127.9110 0.0000 . 1 . . . . . 43 TRP N . 27031 1 352 . 1 1 52 52 THR H H 1 9.1310 0.0000 . 1 . . . . . 44 THR H . 27031 1 353 . 1 1 52 52 THR HA H 1 4.8280 0.0000 . 1 . . . . . 44 THR HA . 27031 1 354 . 1 1 52 52 THR HB H 1 4.2690 0.0000 . 1 . . . . . 44 THR HB . 27031 1 355 . 1 1 52 52 THR HG21 H 1 1.2460 0.0000 . 1 . . . . . 44 THR HG21 . 27031 1 356 . 1 1 52 52 THR HG22 H 1 1.2460 0.0000 . 1 . . . . . 44 THR HG21 . 27031 1 357 . 1 1 52 52 THR HG23 H 1 1.2460 0.0000 . 1 . . . . . 44 THR HG21 . 27031 1 358 . 1 1 52 52 THR C C 13 172.8450 0.0000 . 1 . . . . . 44 THR C . 27031 1 359 . 1 1 52 52 THR CA C 13 60.7370 0.0000 . 1 . . . . . 44 THR CA . 27031 1 360 . 1 1 52 52 THR CB C 13 71.8340 0.0000 . 1 . . . . . 44 THR CB . 27031 1 361 . 1 1 52 52 THR N N 15 115.4530 0.0000 . 1 . . . . . 44 THR N . 27031 1 362 . 1 1 53 53 TYR H H 1 8.7220 0.0000 . 1 . . . . . 45 TYR H . 27031 1 363 . 1 1 53 53 TYR HA H 1 4.9480 0.0000 . 1 . . . . . 45 TYR HA . 27031 1 364 . 1 1 53 53 TYR HB2 H 1 2.9320 0.0000 . 2 . . . . . 45 TYR HB2 . 27031 1 365 . 1 1 53 53 TYR HB3 H 1 2.5780 0.0000 . 2 . . . . . 45 TYR HB3 . 27031 1 366 . 1 1 53 53 TYR C C 13 173.2550 0.0000 . 1 . . . . . 45 TYR C . 27031 1 367 . 1 1 53 53 TYR CA C 13 57.0030 0.0000 . 1 . . . . . 45 TYR CA . 27031 1 368 . 1 1 53 53 TYR CB C 13 41.3850 0.0000 . 1 . . . . . 45 TYR CB . 27031 1 369 . 1 1 53 53 TYR N N 15 122.0140 0.0000 . 1 . . . . . 45 TYR N . 27031 1 370 . 1 1 54 54 ASP H H 1 7.6130 0.0000 . 1 . . . . . 46 ASP H . 27031 1 371 . 1 1 54 54 ASP HA H 1 4.5810 0.0000 . 1 . . . . . 46 ASP HA . 27031 1 372 . 1 1 54 54 ASP HB2 H 1 2.6020 0.0000 . 2 . . . . . 46 ASP HB2 . 27031 1 373 . 1 1 54 54 ASP HB3 H 1 2.2690 0.0000 . 2 . . . . . 46 ASP HB3 . 27031 1 374 . 1 1 54 54 ASP C C 13 174.5190 0.0000 . 1 . . . . . 46 ASP C . 27031 1 375 . 1 1 54 54 ASP CA C 13 51.8130 0.0000 . 1 . . . . . 46 ASP CA . 27031 1 376 . 1 1 54 54 ASP CB C 13 43.0040 0.0000 . 1 . . . . . 46 ASP CB . 27031 1 377 . 1 1 54 54 ASP N N 15 128.6450 0.0000 . 1 . . . . . 46 ASP N . 27031 1 378 . 1 1 55 55 ASP H H 1 8.5510 0.0000 . 1 . . . . . 47 ASP H . 27031 1 379 . 1 1 55 55 ASP HA H 1 4.1300 0.0000 . 1 . . . . . 47 ASP HA . 27031 1 380 . 1 1 55 55 ASP HB2 H 1 2.8200 0.0000 . 2 . . . . . 47 ASP HB2 . 27031 1 381 . 1 1 55 55 ASP HB3 H 1 2.5120 0.0000 . 2 . . . . . 47 ASP HB3 . 27031 1 382 . 1 1 55 55 ASP C C 13 178.0480 0.0000 . 1 . . . . . 47 ASP C . 27031 1 383 . 1 1 55 55 ASP CA C 13 56.3160 0.0000 . 1 . . . . . 47 ASP CA . 27031 1 384 . 1 1 55 55 ASP CB C 13 42.0040 0.0000 . 1 . . . . . 47 ASP CB . 27031 1 385 . 1 1 55 55 ASP N N 15 125.0870 0.0000 . 1 . . . . . 47 ASP N . 27031 1 386 . 1 1 56 56 ALA H H 1 8.3020 0.0000 . 1 . . . . . 48 ALA H . 27031 1 387 . 1 1 56 56 ALA HA H 1 4.0920 0.0000 . 1 . . . . . 48 ALA HA . 27031 1 388 . 1 1 56 56 ALA HB1 H 1 1.4860 0.0000 . 1 . . . . . 48 ALA HB1 . 27031 1 389 . 1 1 56 56 ALA HB2 H 1 1.4860 0.0000 . 1 . . . . . 48 ALA HB1 . 27031 1 390 . 1 1 56 56 ALA HB3 H 1 1.4860 0.0000 . 1 . . . . . 48 ALA HB1 . 27031 1 391 . 1 1 56 56 ALA C C 13 179.8520 0.0000 . 1 . . . . . 48 ALA C . 27031 1 392 . 1 1 56 56 ALA CA C 13 55.0840 0.0000 . 1 . . . . . 48 ALA CA . 27031 1 393 . 1 1 56 56 ALA CB C 13 18.2640 0.0000 . 1 . . . . . 48 ALA CB . 27031 1 394 . 1 1 56 56 ALA N N 15 119.8720 0.0000 . 1 . . . . . 48 ALA N . 27031 1 395 . 1 1 57 57 THR H H 1 6.9950 0.0000 . 1 . . . . . 49 THR H . 27031 1 396 . 1 1 57 57 THR HA H 1 4.4080 0.0000 . 1 . . . . . 49 THR HA . 27031 1 397 . 1 1 57 57 THR HG21 H 1 1.0720 0.0000 . 1 . . . . . 49 THR HG21 . 27031 1 398 . 1 1 57 57 THR HG22 H 1 1.0720 0.0000 . 1 . . . . . 49 THR HG21 . 27031 1 399 . 1 1 57 57 THR HG23 H 1 1.0720 0.0000 . 1 . . . . . 49 THR HG21 . 27031 1 400 . 1 1 57 57 THR C C 13 175.3620 0.0000 . 1 . . . . . 49 THR C . 27031 1 401 . 1 1 57 57 THR CA C 13 60.4760 0.0000 . 1 . . . . . 49 THR CA . 27031 1 402 . 1 1 57 57 THR CB C 13 70.1390 0.0000 . 1 . . . . . 49 THR CB . 27031 1 403 . 1 1 57 57 THR N N 15 103.2770 0.0000 . 1 . . . . . 49 THR N . 27031 1 404 . 1 1 58 58 LYS H H 1 7.8440 0.0000 . 1 . . . . . 50 LYS H . 27031 1 405 . 1 1 58 58 LYS HA H 1 4.1960 0.0000 . 1 . . . . . 50 LYS HA . 27031 1 406 . 1 1 58 58 LYS HB2 H 1 1.9660 0.0000 . 2 . . . . . 50 LYS HB2 . 27031 1 407 . 1 1 58 58 LYS HG2 H 1 1.2120 0.0000 . 2 . . . . . 50 LYS HG2 . 27031 1 408 . 1 1 58 58 LYS C C 13 174.9010 0.0000 . 1 . . . . . 50 LYS C . 27031 1 409 . 1 1 58 58 LYS CA C 13 56.9130 0.0000 . 1 . . . . . 50 LYS CA . 27031 1 410 . 1 1 58 58 LYS CB C 13 29.3050 0.0000 . 1 . . . . . 50 LYS CB . 27031 1 411 . 1 1 58 58 LYS N N 15 123.9090 0.0000 . 1 . . . . . 50 LYS N . 27031 1 412 . 1 1 59 59 THR H H 1 7.3010 0.0000 . 1 . . . . . 51 THR H . 27031 1 413 . 1 1 59 59 THR HA H 1 5.6350 0.0000 . 1 . . . . . 51 THR HA . 27031 1 414 . 1 1 59 59 THR HB H 1 3.8150 0.0000 . 1 . . . . . 51 THR HB . 27031 1 415 . 1 1 59 59 THR HG21 H 1 1.0310 0.0000 . 1 . . . . . 51 THR HG21 . 27031 1 416 . 1 1 59 59 THR HG22 H 1 1.0310 0.0000 . 1 . . . . . 51 THR HG21 . 27031 1 417 . 1 1 59 59 THR HG23 H 1 1.0310 0.0000 . 1 . . . . . 51 THR HG21 . 27031 1 418 . 1 1 59 59 THR C C 13 174.8110 0.0000 . 1 . . . . . 51 THR C . 27031 1 419 . 1 1 59 59 THR CA C 13 62.0020 0.0000 . 1 . . . . . 51 THR CA . 27031 1 420 . 1 1 59 59 THR CB C 13 72.3720 0.0000 . 1 . . . . . 51 THR CB . 27031 1 421 . 1 1 59 59 THR N N 15 110.9750 0.0000 . 1 . . . . . 51 THR N . 27031 1 422 . 1 1 60 60 PHE H H 1 10.2200 0.0000 . 1 . . . . . 52 PHE H . 27031 1 423 . 1 1 60 60 PHE HA H 1 5.7080 0.0000 . 1 . . . . . 52 PHE HA . 27031 1 424 . 1 1 60 60 PHE HB2 H 1 3.0620 0.0000 . 2 . . . . . 52 PHE HB2 . 27031 1 425 . 1 1 60 60 PHE C C 13 174.9620 0.0000 . 1 . . . . . 52 PHE C . 27031 1 426 . 1 1 60 60 PHE CA C 13 57.0330 0.0000 . 1 . . . . . 52 PHE CA . 27031 1 427 . 1 1 60 60 PHE CB C 13 41.3980 0.0000 . 1 . . . . . 52 PHE CB . 27031 1 428 . 1 1 60 60 PHE N N 15 130.9390 0.0000 . 1 . . . . . 52 PHE N . 27031 1 429 . 1 1 61 61 THR H H 1 9.1230 0.0000 . 1 . . . . . 53 THR H . 27031 1 430 . 1 1 61 61 THR HA H 1 4.9770 0.0000 . 1 . . . . . 53 THR HA . 27031 1 431 . 1 1 61 61 THR HB H 1 3.8180 0.0000 . 1 . . . . . 53 THR HB . 27031 1 432 . 1 1 61 61 THR HG21 H 1 1.0020 0.0000 . 1 . . . . . 53 THR HG21 . 27031 1 433 . 1 1 61 61 THR HG22 H 1 1.0020 0.0000 . 1 . . . . . 53 THR HG21 . 27031 1 434 . 1 1 61 61 THR HG23 H 1 1.0020 0.0000 . 1 . . . . . 53 THR HG21 . 27031 1 435 . 1 1 61 61 THR C C 13 172.9250 0.0000 . 1 . . . . . 53 THR C . 27031 1 436 . 1 1 61 61 THR CA C 13 62.4030 0.0000 . 1 . . . . . 53 THR CA . 27031 1 437 . 1 1 61 61 THR CB C 13 70.3110 0.0000 . 1 . . . . . 53 THR CB . 27031 1 438 . 1 1 61 61 THR N N 15 118.3030 0.0000 . 1 . . . . . 53 THR N . 27031 1 439 . 1 1 62 62 ILE H H 1 8.5750 0.0000 . 1 . . . . . 54 ILE H . 27031 1 440 . 1 1 62 62 ILE HA H 1 4.3570 0.0000 . 1 . . . . . 54 ILE HA . 27031 1 441 . 1 1 62 62 ILE HB H 1 0.6190 0.0000 . 1 . . . . . 54 ILE HB . 27031 1 442 . 1 1 62 62 ILE HG12 H 1 0.4780 0.0000 . 2 . . . . . 54 ILE HG12 . 27031 1 443 . 1 1 62 62 ILE HG13 H 1 -0.4420 0.0000 . 2 . . . . . 54 ILE HG13 . 27031 1 444 . 1 1 62 62 ILE HG21 H 1 0.3700 0.0000 . 1 . . . . . 54 ILE HG21 . 27031 1 445 . 1 1 62 62 ILE HG22 H 1 0.3700 0.0000 . 1 . . . . . 54 ILE HG21 . 27031 1 446 . 1 1 62 62 ILE HG23 H 1 0.3700 0.0000 . 1 . . . . . 54 ILE HG21 . 27031 1 447 . 1 1 62 62 ILE HD11 H 1 -0.0100 0.0000 . 1 . . . . . 54 ILE HD11 . 27031 1 448 . 1 1 62 62 ILE HD12 H 1 -0.0100 0.0000 . 1 . . . . . 54 ILE HD11 . 27031 1 449 . 1 1 62 62 ILE HD13 H 1 -0.0100 0.0000 . 1 . . . . . 54 ILE HD11 . 27031 1 450 . 1 1 62 62 ILE C C 13 174.2760 0.0000 . 1 . . . . . 54 ILE C . 27031 1 451 . 1 1 62 62 ILE CA C 13 59.9730 0.0000 . 1 . . . . . 54 ILE CA . 27031 1 452 . 1 1 62 62 ILE CB C 13 39.5090 0.0000 . 1 . . . . . 54 ILE CB . 27031 1 453 . 1 1 62 62 ILE N N 15 127.6050 0.0000 . 1 . . . . . 54 ILE N . 27031 1 454 . 1 1 63 63 THR H H 1 8.6650 0.0000 . 1 . . . . . 55 THR H . 27031 1 455 . 1 1 63 63 THR HA H 1 4.7420 0.0000 . 1 . . . . . 55 THR HA . 27031 1 456 . 1 1 63 63 THR HB H 1 3.9730 0.0000 . 1 . . . . . 55 THR HB . 27031 1 457 . 1 1 63 63 THR HG21 H 1 1.2680 0.0000 . 1 . . . . . 55 THR HG21 . 27031 1 458 . 1 1 63 63 THR HG22 H 1 1.2680 0.0000 . 1 . . . . . 55 THR HG21 . 27031 1 459 . 1 1 63 63 THR HG23 H 1 1.2680 0.0000 . 1 . . . . . 55 THR HG21 . 27031 1 460 . 1 1 63 63 THR C C 13 173.7930 0.0000 . 1 . . . . . 55 THR C . 27031 1 461 . 1 1 63 63 THR CA C 13 61.3340 0.0000 . 1 . . . . . 55 THR CA . 27031 1 462 . 1 1 63 63 THR CB C 13 70.6370 0.0000 . 1 . . . . . 55 THR CB . 27031 1 463 . 1 1 63 63 THR N N 15 124.1490 0.0000 . 1 . . . . . 55 THR N . 27031 1 464 . 1 1 64 64 GLU H H 1 7.8120 0.0000 . 1 . . . . . 56 GLU H . 27031 1 465 . 1 1 64 64 GLU HA H 1 4.2340 0.0000 . 1 . . . . . 56 GLU HA . 27031 1 466 . 1 1 64 64 GLU HB2 H 1 2.1400 0.0000 . 2 . . . . . 56 GLU HB2 . 27031 1 467 . 1 1 64 64 GLU HB3 H 1 1.9230 0.0000 . 2 . . . . . 56 GLU HB3 . 27031 1 468 . 1 1 64 64 GLU HG2 H 1 2.3420 0.0000 . 2 . . . . . 56 GLU HG2 . 27031 1 469 . 1 1 64 64 GLU CA C 13 58.5920 0.0000 . 1 . . . . . 56 GLU CA . 27031 1 470 . 1 1 64 64 GLU CB C 13 32.5990 0.0000 . 1 . . . . . 56 GLU CB . 27031 1 471 . 1 1 64 64 GLU N N 15 133.0550 0.0000 . 1 . . . . . 56 GLU N . 27031 1 stop_ save_