data_25718 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25718 _Entry.Title ; Regnase-1 N-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-18 _Entry.Accession_date 2015-07-27 _Entry.Last_release_date 2016-03-14 _Entry.Original_release_date 2016-03-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.99 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mariko Yokogawa . . . . 25718 2 Takashi Tsushima . . . . 25718 3 Nobuo Noda . N. . . 25718 4 Hiroyuki Kumeta . . . . 25718 5 Wakana Adachi . . . . 25718 6 Yoshiaki Enokizono . . . . 25718 7 Kazuo Yamashita . . . . 25718 8 Daron Standley . M. . . 25718 9 Osamu Takeuchi . . . . 25718 10 Shizuo Akira . . . . 25718 11 Fuyuhiko Inagaki . . . . 25718 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25718 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Regnase . 25718 Regnase-1 . 25718 Zc3h12a . 25718 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25718 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 214 25718 '15N chemical shifts' 50 25718 '1H chemical shifts' 336 25718 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-03-14 . original BMRB . 25718 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25719 'Regnase-1 Zinc finger domain' 25718 BMRB 25720 'Regnase-1 C-terminal domain' 25718 PDB 2N5J 'BMRB Entry Tracking System' 25718 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25718 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26927947 _Citation.Full_citation . _Citation.Title ; Structural basis for the regulation of enzymatic activity of Regnase-1 by domain-domain interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 22324 _Citation.Page_last 22324 _Citation.Year 2016 _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 Mariko Yokogawa . . . . 25718 1 2 Takashi Tsushima . . . . 25718 1 3 Nobuo Noda . N. . . 25718 1 4 Hiroyuki Kumeta . . . . 25718 1 5 Wakana Adachi . . . . 25718 1 6 Yoshiaki Enokizono . . . . 25718 1 7 Kazuo Yamashita . . . . 25718 1 8 Daron Standley . M. . . 25718 1 9 Osamu Takeuchi . . . . 25718 1 10 Shizuo Akira . . . . 25718 1 11 Fuyuhiko Inagaki . . . . 25718 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25718 _Assembly.ID 1 _Assembly.Name 'Regnase-1 N-terminal domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $Reg1_NTD A . yes native no no . . . 25718 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Reg1_NTD _Entity.Sf_category entity _Entity.Sf_framecode Reg1_NTD _Entity.Entry_ID 25718 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Reg1_NTD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPHMTSELQMKVDFFRKLGY SSSEIHSVLQKLGVQADTNT VLGELVKHG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5422.245 _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 41 GLY . 25718 1 2 42 PRO . 25718 1 3 43 HIS . 25718 1 4 44 MET . 25718 1 5 45 THR . 25718 1 6 46 SER . 25718 1 7 47 GLU . 25718 1 8 48 LEU . 25718 1 9 49 GLN . 25718 1 10 50 MET . 25718 1 11 51 LYS . 25718 1 12 52 VAL . 25718 1 13 53 ASP . 25718 1 14 54 PHE . 25718 1 15 55 PHE . 25718 1 16 56 ARG . 25718 1 17 57 LYS . 25718 1 18 58 LEU . 25718 1 19 59 GLY . 25718 1 20 60 TYR . 25718 1 21 61 SER . 25718 1 22 62 SER . 25718 1 23 63 SER . 25718 1 24 64 GLU . 25718 1 25 65 ILE . 25718 1 26 66 HIS . 25718 1 27 67 SER . 25718 1 28 68 VAL . 25718 1 29 69 LEU . 25718 1 30 70 GLN . 25718 1 31 71 LYS . 25718 1 32 72 LEU . 25718 1 33 73 GLY . 25718 1 34 74 VAL . 25718 1 35 75 GLN . 25718 1 36 76 ALA . 25718 1 37 77 ASP . 25718 1 38 78 THR . 25718 1 39 79 ASN . 25718 1 40 80 THR . 25718 1 41 81 VAL . 25718 1 42 82 LEU . 25718 1 43 83 GLY . 25718 1 44 84 GLU . 25718 1 45 85 LEU . 25718 1 46 86 VAL . 25718 1 47 87 LYS . 25718 1 48 88 HIS . 25718 1 49 89 GLY . 25718 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 . GLY 1 1 25718 1 . PRO 2 2 25718 1 . HIS 3 3 25718 1 . MET 4 4 25718 1 . THR 5 5 25718 1 . SER 6 6 25718 1 . GLU 7 7 25718 1 . LEU 8 8 25718 1 . GLN 9 9 25718 1 . MET 10 10 25718 1 . LYS 11 11 25718 1 . VAL 12 12 25718 1 . ASP 13 13 25718 1 . PHE 14 14 25718 1 . PHE 15 15 25718 1 . ARG 16 16 25718 1 . LYS 17 17 25718 1 . LEU 18 18 25718 1 . GLY 19 19 25718 1 . TYR 20 20 25718 1 . SER 21 21 25718 1 . SER 22 22 25718 1 . SER 23 23 25718 1 . GLU 24 24 25718 1 . ILE 25 25 25718 1 . HIS 26 26 25718 1 . SER 27 27 25718 1 . VAL 28 28 25718 1 . LEU 29 29 25718 1 . GLN 30 30 25718 1 . LYS 31 31 25718 1 . LEU 32 32 25718 1 . GLY 33 33 25718 1 . VAL 34 34 25718 1 . GLN 35 35 25718 1 . ALA 36 36 25718 1 . ASP 37 37 25718 1 . THR 38 38 25718 1 . ASN 39 39 25718 1 . THR 40 40 25718 1 . VAL 41 41 25718 1 . LEU 42 42 25718 1 . GLY 43 43 25718 1 . GLU 44 44 25718 1 . LEU 45 45 25718 1 . VAL 46 46 25718 1 . LYS 47 47 25718 1 . HIS 48 48 25718 1 . GLY 49 49 25718 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 25718 _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 $Reg1_NTD . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 25718 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 25718 _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 $Reg1_NTD . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pGEX6p . . . 25718 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25718 _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 Reg1_NTD '[U-99% 13C; U-99% 15N]' . . 1 $Reg1_NTD . protein 1.1 . . mM . . . . 25718 1 2 DSS 'natural abundance' . . . . . . 5 . . ug . . . . 25718 1 3 D2O [U-2H] . . . . . solvent 10 . . '% v/v' . . . . 25718 1 4 HEPES 'natural abundance' . . . . . buffer 20 . . mM . . . . 25718 1 5 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 25718 1 6 H2O 'natural abundance' . . . . . solvent 90 . . '% v/v' . . . . 25718 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 25718 _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' 170 . mM 25718 1 pH 6.8 . pH 25718 1 pressure 1 . atm 25718 1 temperature 298 . K 25718 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 25718 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25718 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25718 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25718 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2008 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25718 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25718 2 stop_ save_ save_Olivia _Software.Sf_category software _Software.Sf_framecode Olivia _Software.Entry_ID 25718 _Software.ID 3 _Software.Name Olivia _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Masashi Yokochi' . . 25718 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25718 3 'data analysis' 25718 3 'peak picking' 25718 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25718 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25718 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25718 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25718 _Software.ID 5 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25718 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25718 5 'structure solution' 25718 5 stop_ save_ save_rnmrtk _Software.Sf_category software _Software.Sf_framecode rnmrtk _Software.Entry_ID 25718 _Software.ID 6 _Software.Name rnmrtk _Software.Version v.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'JC Hoch and AS Sterm' . . 25718 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25718 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_migi800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode migi800 _NMR_spectrometer.Entry_ID 25718 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_pegasus600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode pegasus600 _NMR_spectrometer.Entry_ID 25718 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_libra600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode libra600 _NMR_spectrometer.Entry_ID 25718 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _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 25718 _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 migi800 Agilent INOVA . 800 . . . 25718 1 2 pegasus600 Agilent INOVA . 600 . . . 25718 1 3 libra600 Agilent INOVA . 600 . . . 25718 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 25718 _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 $migi800 . . . . . . . . . . . . . . . . 25718 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $migi800 . . . . . . . . . . . . . . . . 25718 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $migi800 . . . . . . . . . . . . . . . . 25718 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $pegasus600 . . . . . . . . . . . . . . . . 25718 1 5 '3D HN(CA)HA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $pegasus600 . . . . . . . . . . . . . . . . 25718 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $pegasus600 . . . . . . . . . . . . . . . . 25718 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $pegasus600 . . . . . . . . . . . . . . . . 25718 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $pegasus600 . . . . . . . . . . . . . . . . 25718 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $pegasus600 . . . . . . . . . . . . . . . . 25718 1 10 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $pegasus600 . . . . . . . . . . . . . . . . 25718 1 11 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $pegasus600 . . . . . . . . . . . . . . . . 25718 1 12 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $migi800 . . . . . . . . . . . . . . . . 25718 1 13 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $libra600 . . . . . . . . . . . . . . . . 25718 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $libra600 . . . . . . . . . . . . . . . . 25718 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 25718 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25718 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 25718 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25718 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 25718 _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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.03 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 25718 1 2 '3D 1H-13C NOESY aliphatic' 1 $sample_1 isotropic 25718 1 3 '3D 1H-15N NOESY' 1 $sample_1 isotropic 25718 1 7 '3D HNCO' 1 $sample_1 isotropic 25718 1 12 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 25718 1 13 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 25718 1 14 '3D 1H-13C NOESY aromatic' 1 $sample_1 isotropic 25718 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 3 $Olivia . . 25718 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.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 3 3 HIS HA H 1 4.637 0.001 . . . . . A 43 HIS HA . 25718 1 2 . 1 1 3 3 HIS HB2 H 1 3.131 0.001 . . . . . A 43 HIS HB2 . 25718 1 3 . 1 1 3 3 HIS HB3 H 1 3.131 0.001 . . . . . A 43 HIS HB3 . 25718 1 4 . 1 1 3 3 HIS C C 13 175.296 0.01 . . . . . A 43 HIS C . 25718 1 5 . 1 1 3 3 HIS CA C 13 56.308 0.01 . . . . . A 43 HIS CA . 25718 1 6 . 1 1 3 3 HIS CB C 13 30.643 0.01 . . . . . A 43 HIS CB . 25718 1 7 . 1 1 4 4 MET H H 1 8.372 0.001 . . . . . A 44 MET H . 25718 1 8 . 1 1 4 4 MET HA H 1 4.584 0.001 . . . . . A 44 MET HA . 25718 1 9 . 1 1 4 4 MET HB2 H 1 2.055 0.001 . . . . . A 44 MET HB2 . 25718 1 10 . 1 1 4 4 MET HB3 H 1 2.055 0.001 . . . . . A 44 MET HB3 . 25718 1 11 . 1 1 4 4 MET HG2 H 1 2.571 0.001 . . . . . A 44 MET HG2 . 25718 1 12 . 1 1 4 4 MET HG3 H 1 2.571 0.001 . . . . . A 44 MET HG3 . 25718 1 13 . 1 1 4 4 MET C C 13 176.153 0.01 . . . . . A 44 MET C . 25718 1 14 . 1 1 4 4 MET CA C 13 55.469 0.01 . . . . . A 44 MET CA . 25718 1 15 . 1 1 4 4 MET CB C 13 33.180 0.01 . . . . . A 44 MET CB . 25718 1 16 . 1 1 4 4 MET CG C 13 31.937 0.01 . . . . . A 44 MET CG . 25718 1 17 . 1 1 4 4 MET N N 15 122.574 0.03 . . . . . A 44 MET N . 25718 1 18 . 1 1 5 5 THR H H 1 8.023 0.001 . . . . . A 45 THR H . 25718 1 19 . 1 1 5 5 THR HA H 1 4.401 0.001 . . . . . A 45 THR HA . 25718 1 20 . 1 1 5 5 THR HB H 1 4.414 0.001 . . . . . A 45 THR HB . 25718 1 21 . 1 1 5 5 THR HG21 H 1 1.301 0.001 . . . . . A 45 THR HG21 . 25718 1 22 . 1 1 5 5 THR HG22 H 1 1.301 0.001 . . . . . A 45 THR HG22 . 25718 1 23 . 1 1 5 5 THR HG23 H 1 1.301 0.001 . . . . . A 45 THR HG23 . 25718 1 24 . 1 1 5 5 THR C C 13 174.919 0.01 . . . . . A 45 THR C . 25718 1 25 . 1 1 5 5 THR CA C 13 61.834 0.01 . . . . . A 45 THR CA . 25718 1 26 . 1 1 5 5 THR CB C 13 70.096 0.01 . . . . . A 45 THR CB . 25718 1 27 . 1 1 5 5 THR CG2 C 13 21.910 0.01 . . . . . A 45 THR CG2 . 25718 1 28 . 1 1 5 5 THR N N 15 115.263 0.03 . . . . . A 45 THR N . 25718 1 29 . 1 1 6 6 SER H H 1 8.650 0.001 . . . . . A 46 SER H . 25718 1 30 . 1 1 6 6 SER HA H 1 4.384 0.001 . . . . . A 46 SER HA . 25718 1 31 . 1 1 6 6 SER HB2 H 1 4.090 0.001 . . . . . A 46 SER HB2 . 25718 1 32 . 1 1 6 6 SER HB3 H 1 3.986 0.001 . . . . . A 46 SER HB3 . 25718 1 33 . 1 1 6 6 SER C C 13 175.677 0.01 . . . . . A 46 SER C . 25718 1 34 . 1 1 6 6 SER CA C 13 59.792 0.01 . . . . . A 46 SER CA . 25718 1 35 . 1 1 6 6 SER CB C 13 63.585 0.01 . . . . . A 46 SER CB . 25718 1 36 . 1 1 6 6 SER N N 15 118.274 0.03 . . . . . A 46 SER N . 25718 1 37 . 1 1 7 7 GLU H H 1 8.679 0.001 . . . . . A 47 GLU H . 25718 1 38 . 1 1 7 7 GLU HA H 1 4.084 0.001 . . . . . A 47 GLU HA . 25718 1 39 . 1 1 7 7 GLU HB2 H 1 2.043 0.001 . . . . . A 47 GLU HB2 . 25718 1 40 . 1 1 7 7 GLU HB3 H 1 1.962 0.001 . . . . . A 47 GLU HB3 . 25718 1 41 . 1 1 7 7 GLU HG2 H 1 2.300 0.001 . . . . . A 47 GLU HG2 . 25718 1 42 . 1 1 7 7 GLU HG3 H 1 2.300 0.001 . . . . . A 47 GLU HG3 . 25718 1 43 . 1 1 7 7 GLU C C 13 178.669 0.01 . . . . . A 47 GLU C . 25718 1 44 . 1 1 7 7 GLU CA C 13 59.579 0.01 . . . . . A 47 GLU CA . 25718 1 45 . 1 1 7 7 GLU CB C 13 29.625 0.01 . . . . . A 47 GLU CB . 25718 1 46 . 1 1 7 7 GLU CG C 13 36.597 0.01 . . . . . A 47 GLU CG . 25718 1 47 . 1 1 7 7 GLU N N 15 122.421 0.03 . . . . . A 47 GLU N . 25718 1 48 . 1 1 8 8 LEU H H 1 8.044 0.001 . . . . . A 48 LEU H . 25718 1 49 . 1 1 8 8 LEU HA H 1 4.096 0.001 . . . . . A 48 LEU HA . 25718 1 50 . 1 1 8 8 LEU HB2 H 1 1.821 0.001 . . . . . A 48 LEU HB2 . 25718 1 51 . 1 1 8 8 LEU HB3 H 1 1.683 0.001 . . . . . A 48 LEU HB3 . 25718 1 52 . 1 1 8 8 LEU HG H 1 1.612 0.001 . . . . . A 48 LEU HG . 25718 1 53 . 1 1 8 8 LEU HD11 H 1 0.977 0.001 . . . . . A 48 LEU HD11 . 25718 1 54 . 1 1 8 8 LEU HD12 H 1 0.977 0.001 . . . . . A 48 LEU HD12 . 25718 1 55 . 1 1 8 8 LEU HD13 H 1 0.977 0.001 . . . . . A 48 LEU HD13 . 25718 1 56 . 1 1 8 8 LEU HD21 H 1 0.965 0.001 . . . . . A 48 LEU HD21 . 25718 1 57 . 1 1 8 8 LEU HD22 H 1 0.965 0.001 . . . . . A 48 LEU HD22 . 25718 1 58 . 1 1 8 8 LEU HD23 H 1 0.965 0.001 . . . . . A 48 LEU HD23 . 25718 1 59 . 1 1 8 8 LEU C C 13 178.047 0.01 . . . . . A 48 LEU C . 25718 1 60 . 1 1 8 8 LEU CA C 13 58.015 0.01 . . . . . A 48 LEU CA . 25718 1 61 . 1 1 8 8 LEU CB C 13 41.619 0.01 . . . . . A 48 LEU CB . 25718 1 62 . 1 1 8 8 LEU CG C 13 27.349 0.01 . . . . . A 48 LEU CG . 25718 1 63 . 1 1 8 8 LEU CD1 C 13 25.654 0.01 . . . . . A 48 LEU CD1 . 25718 1 64 . 1 1 8 8 LEU CD2 C 13 24.090 0.01 . . . . . A 48 LEU CD2 . 25718 1 65 . 1 1 8 8 LEU N N 15 120.752 0.03 . . . . . A 48 LEU N . 25718 1 66 . 1 1 9 9 GLN H H 1 8.210 0.001 . . . . . A 49 GLN H . 25718 1 67 . 1 1 9 9 GLN HA H 1 3.883 0.001 . . . . . A 49 GLN HA . 25718 1 68 . 1 1 9 9 GLN HB2 H 1 2.153 0.001 . . . . . A 49 GLN HB2 . 25718 1 69 . 1 1 9 9 GLN HB3 H 1 2.153 0.001 . . . . . A 49 GLN HB3 . 25718 1 70 . 1 1 9 9 GLN HG2 H 1 2.431 0.001 . . . . . A 49 GLN HG2 . 25718 1 71 . 1 1 9 9 GLN HG3 H 1 2.431 0.001 . . . . . A 49 GLN HG3 . 25718 1 72 . 1 1 9 9 GLN HE21 H 1 7.758 0.001 . . . . . A 49 GLN HE21 . 25718 1 73 . 1 1 9 9 GLN HE22 H 1 6.835 0.001 . . . . . A 49 GLN HE22 . 25718 1 74 . 1 1 9 9 GLN C C 13 178.154 0.01 . . . . . A 49 GLN C . 25718 1 75 . 1 1 9 9 GLN CA C 13 58.823 0.01 . . . . . A 49 GLN CA . 25718 1 76 . 1 1 9 9 GLN CB C 13 28.455 0.01 . . . . . A 49 GLN CB . 25718 1 77 . 1 1 9 9 GLN CG C 13 33.723 0.01 . . . . . A 49 GLN CG . 25718 1 78 . 1 1 9 9 GLN CD C 13 180.174 0.01 . . . . . A 49 GLN CD . 25718 1 79 . 1 1 9 9 GLN N N 15 118.553 0.03 . . . . . A 49 GLN N . 25718 1 80 . 1 1 9 9 GLN NE2 N 15 113.963 0.03 . . . . . A 49 GLN NE2 . 25718 1 81 . 1 1 10 10 MET H H 1 8.105 0.001 . . . . . A 50 MET H . 25718 1 82 . 1 1 10 10 MET HA H 1 4.249 0.001 . . . . . A 50 MET HA . 25718 1 83 . 1 1 10 10 MET HB2 H 1 2.216 0.001 . . . . . A 50 MET HB2 . 25718 1 84 . 1 1 10 10 MET HB3 H 1 2.124 0.001 . . . . . A 50 MET HB3 . 25718 1 85 . 1 1 10 10 MET HG2 H 1 2.773 0.001 . . . . . A 50 MET HG2 . 25718 1 86 . 1 1 10 10 MET HG3 H 1 2.620 0.001 . . . . . A 50 MET HG3 . 25718 1 87 . 1 1 10 10 MET HE1 H 1 2.059 0.001 . . . . . A 50 MET HE1 . 25718 1 88 . 1 1 10 10 MET HE2 H 1 2.059 0.001 . . . . . A 50 MET HE2 . 25718 1 89 . 1 1 10 10 MET HE3 H 1 2.059 0.001 . . . . . A 50 MET HE3 . 25718 1 90 . 1 1 10 10 MET C C 13 179.134 0.01 . . . . . A 50 MET C . 25718 1 91 . 1 1 10 10 MET CA C 13 58.865 0.01 . . . . . A 50 MET CA . 25718 1 92 . 1 1 10 10 MET CB C 13 32.662 0.01 . . . . . A 50 MET CB . 25718 1 93 . 1 1 10 10 MET CG C 13 32.224 0.01 . . . . . A 50 MET CG . 25718 1 94 . 1 1 10 10 MET CE C 13 16.965 0.01 . . . . . A 50 MET CE . 25718 1 95 . 1 1 10 10 MET N N 15 117.143 0.03 . . . . . A 50 MET N . 25718 1 96 . 1 1 11 11 LYS H H 1 7.810 0.001 . . . . . A 51 LYS H . 25718 1 97 . 1 1 11 11 LYS HA H 1 4.154 0.001 . . . . . A 51 LYS HA . 25718 1 98 . 1 1 11 11 LYS HB2 H 1 2.128 0.001 . . . . . A 51 LYS HB2 . 25718 1 99 . 1 1 11 11 LYS HB3 H 1 1.984 0.001 . . . . . A 51 LYS HB3 . 25718 1 100 . 1 1 11 11 LYS HG2 H 1 1.741 0.001 . . . . . A 51 LYS HG2 . 25718 1 101 . 1 1 11 11 LYS HG3 H 1 1.546 0.001 . . . . . A 51 LYS HG3 . 25718 1 102 . 1 1 11 11 LYS HD2 H 1 1.746 0.001 . . . . . A 51 LYS HD2 . 25718 1 103 . 1 1 11 11 LYS HD3 H 1 1.746 0.001 . . . . . A 51 LYS HD3 . 25718 1 104 . 1 1 11 11 LYS HE2 H 1 2.967 0.001 . . . . . A 51 LYS HE2 . 25718 1 105 . 1 1 11 11 LYS HE3 H 1 2.967 0.001 . . . . . A 51 LYS HE3 . 25718 1 106 . 1 1 11 11 LYS C C 13 178.044 0.01 . . . . . A 51 LYS C . 25718 1 107 . 1 1 11 11 LYS CA C 13 59.337 0.01 . . . . . A 51 LYS CA . 25718 1 108 . 1 1 11 11 LYS CB C 13 32.872 0.01 . . . . . A 51 LYS CB . 25718 1 109 . 1 1 11 11 LYS CG C 13 25.662 0.01 . . . . . A 51 LYS CG . 25718 1 110 . 1 1 11 11 LYS CD C 13 29.677 0.01 . . . . . A 51 LYS CD . 25718 1 111 . 1 1 11 11 LYS CE C 13 42.215 0.01 . . . . . A 51 LYS CE . 25718 1 112 . 1 1 11 11 LYS N N 15 121.231 0.03 . . . . . A 51 LYS N . 25718 1 113 . 1 1 12 12 VAL H H 1 8.524 0.001 . . . . . A 52 VAL H . 25718 1 114 . 1 1 12 12 VAL HA H 1 3.711 0.001 . . . . . A 52 VAL HA . 25718 1 115 . 1 1 12 12 VAL HB H 1 2.232 0.001 . . . . . A 52 VAL HB . 25718 1 116 . 1 1 12 12 VAL HG11 H 1 0.864 0.001 . . . . . A 52 VAL HG11 . 25718 1 117 . 1 1 12 12 VAL HG12 H 1 0.864 0.001 . . . . . A 52 VAL HG12 . 25718 1 118 . 1 1 12 12 VAL HG13 H 1 0.864 0.001 . . . . . A 52 VAL HG13 . 25718 1 119 . 1 1 12 12 VAL HG21 H 1 0.994 0.001 . . . . . A 52 VAL HG21 . 25718 1 120 . 1 1 12 12 VAL HG22 H 1 0.994 0.001 . . . . . A 52 VAL HG22 . 25718 1 121 . 1 1 12 12 VAL HG23 H 1 0.994 0.001 . . . . . A 52 VAL HG23 . 25718 1 122 . 1 1 12 12 VAL C C 13 178.245 0.01 . . . . . A 52 VAL C . 25718 1 123 . 1 1 12 12 VAL CA C 13 67.398 0.01 . . . . . A 52 VAL CA . 25718 1 124 . 1 1 12 12 VAL CB C 13 31.583 0.01 . . . . . A 52 VAL CB . 25718 1 125 . 1 1 12 12 VAL CG1 C 13 22.638 0.01 . . . . . A 52 VAL CG1 . 25718 1 126 . 1 1 12 12 VAL CG2 C 13 21.238 0.01 . . . . . A 52 VAL CG2 . 25718 1 127 . 1 1 12 12 VAL N N 15 119.406 0.03 . . . . . A 52 VAL N . 25718 1 128 . 1 1 13 13 ASP H H 1 8.542 0.001 . . . . . A 53 ASP H . 25718 1 129 . 1 1 13 13 ASP HA H 1 4.385 0.001 . . . . . A 53 ASP HA . 25718 1 130 . 1 1 13 13 ASP HB2 H 1 2.856 0.001 . . . . . A 53 ASP HB2 . 25718 1 131 . 1 1 13 13 ASP HB3 H 1 2.669 0.001 . . . . . A 53 ASP HB3 . 25718 1 132 . 1 1 13 13 ASP C C 13 178.213 0.01 . . . . . A 53 ASP C . 25718 1 133 . 1 1 13 13 ASP CA C 13 57.792 0.01 . . . . . A 53 ASP CA . 25718 1 134 . 1 1 13 13 ASP CB C 13 40.634 0.01 . . . . . A 53 ASP CB . 25718 1 135 . 1 1 13 13 ASP N N 15 118.954 0.03 . . . . . A 53 ASP N . 25718 1 136 . 1 1 14 14 PHE H H 1 7.812 0.001 . . . . . A 54 PHE H . 25718 1 137 . 1 1 14 14 PHE HA H 1 4.076 0.001 . . . . . A 54 PHE HA . 25718 1 138 . 1 1 14 14 PHE HB2 H 1 3.115 0.001 . . . . . A 54 PHE HB2 . 25718 1 139 . 1 1 14 14 PHE HB3 H 1 3.115 0.001 . . . . . A 54 PHE HB3 . 25718 1 140 . 1 1 14 14 PHE HD1 H 1 6.337 0.001 . . . . . A 54 PHE HD1 . 25718 1 141 . 1 1 14 14 PHE HD2 H 1 6.337 0.001 . . . . . A 54 PHE HD2 . 25718 1 142 . 1 1 14 14 PHE HE1 H 1 6.995 0.001 . . . . . A 54 PHE HE1 . 25718 1 143 . 1 1 14 14 PHE HE2 H 1 6.995 0.001 . . . . . A 54 PHE HE2 . 25718 1 144 . 1 1 14 14 PHE HZ H 1 7.171 0.001 . . . . . A 54 PHE HZ . 25718 1 145 . 1 1 14 14 PHE C C 13 177.303 0.01 . . . . . A 54 PHE C . 25718 1 146 . 1 1 14 14 PHE CA C 13 61.491 0.01 . . . . . A 54 PHE CA . 25718 1 147 . 1 1 14 14 PHE CB C 13 38.906 0.01 . . . . . A 54 PHE CB . 25718 1 148 . 1 1 14 14 PHE CD1 C 13 131.454 0.01 . . . . . A 54 PHE CD1 . 25718 1 149 . 1 1 14 14 PHE CD2 C 13 131.454 0.01 . . . . . A 54 PHE CD2 . 25718 1 150 . 1 1 14 14 PHE CE1 C 13 131.578 0.01 . . . . . A 54 PHE CE1 . 25718 1 151 . 1 1 14 14 PHE CE2 C 13 131.578 0.01 . . . . . A 54 PHE CE2 . 25718 1 152 . 1 1 14 14 PHE CZ C 13 129.776 0.01 . . . . . A 54 PHE CZ . 25718 1 153 . 1 1 14 14 PHE N N 15 120.446 0.03 . . . . . A 54 PHE N . 25718 1 154 . 1 1 15 15 PHE H H 1 7.871 0.001 . . . . . A 55 PHE H . 25718 1 155 . 1 1 15 15 PHE HA H 1 4.260 0.001 . . . . . A 55 PHE HA . 25718 1 156 . 1 1 15 15 PHE HB2 H 1 3.015 0.001 . . . . . A 55 PHE HB2 . 25718 1 157 . 1 1 15 15 PHE HB3 H 1 2.968 0.001 . . . . . A 55 PHE HB3 . 25718 1 158 . 1 1 15 15 PHE HD1 H 1 7.350 0.001 . . . . . A 55 PHE HD1 . 25718 1 159 . 1 1 15 15 PHE HD2 H 1 7.350 0.001 . . . . . A 55 PHE HD2 . 25718 1 160 . 1 1 15 15 PHE HE1 H 1 7.259 0.001 . . . . . A 55 PHE HE1 . 25718 1 161 . 1 1 15 15 PHE HE2 H 1 7.259 0.001 . . . . . A 55 PHE HE2 . 25718 1 162 . 1 1 15 15 PHE HZ H 1 7.520 0.001 . . . . . A 55 PHE HZ . 25718 1 163 . 1 1 15 15 PHE C C 13 179.029 0.01 . . . . . A 55 PHE C . 25718 1 164 . 1 1 15 15 PHE CA C 13 62.113 0.01 . . . . . A 55 PHE CA . 25718 1 165 . 1 1 15 15 PHE CB C 13 39.567 0.01 . . . . . A 55 PHE CB . 25718 1 166 . 1 1 15 15 PHE CD1 C 13 132.285 0.01 . . . . . A 55 PHE CD1 . 25718 1 167 . 1 1 15 15 PHE CD2 C 13 132.285 0.01 . . . . . A 55 PHE CD2 . 25718 1 168 . 1 1 15 15 PHE CE1 C 13 129.857 0.01 . . . . . A 55 PHE CE1 . 25718 1 169 . 1 1 15 15 PHE CE2 C 13 129.857 0.01 . . . . . A 55 PHE CE2 . 25718 1 170 . 1 1 15 15 PHE CZ C 13 130.118 0.01 . . . . . A 55 PHE CZ . 25718 1 171 . 1 1 15 15 PHE N N 15 115.519 0.03 . . . . . A 55 PHE N . 25718 1 172 . 1 1 16 16 ARG H H 1 9.002 0.001 . . . . . A 56 ARG H . 25718 1 173 . 1 1 16 16 ARG HA H 1 4.631 0.001 . . . . . A 56 ARG HA . 25718 1 174 . 1 1 16 16 ARG HB2 H 1 2.047 0.001 . . . . . A 56 ARG HB2 . 25718 1 175 . 1 1 16 16 ARG HB3 H 1 1.965 0.001 . . . . . A 56 ARG HB3 . 25718 1 176 . 1 1 16 16 ARG HG2 H 1 1.943 0.001 . . . . . A 56 ARG HG2 . 25718 1 177 . 1 1 16 16 ARG HG3 H 1 1.699 0.001 . . . . . A 56 ARG HG3 . 25718 1 178 . 1 1 16 16 ARG HD2 H 1 3.423 0.001 . . . . . A 56 ARG HD2 . 25718 1 179 . 1 1 16 16 ARG HD3 H 1 3.216 0.001 . . . . . A 56 ARG HD3 . 25718 1 180 . 1 1 16 16 ARG C C 13 181.515 0.01 . . . . . A 56 ARG C . 25718 1 181 . 1 1 16 16 ARG CA C 13 58.934 0.01 . . . . . A 56 ARG CA . 25718 1 182 . 1 1 16 16 ARG CB C 13 29.625 0.01 . . . . . A 56 ARG CB . 25718 1 183 . 1 1 16 16 ARG CG C 13 27.556 0.01 . . . . . A 56 ARG CG . 25718 1 184 . 1 1 16 16 ARG CD C 13 43.151 0.01 . . . . . A 56 ARG CD . 25718 1 185 . 1 1 16 16 ARG N N 15 123.591 0.03 . . . . . A 56 ARG N . 25718 1 186 . 1 1 17 17 LYS H H 1 7.843 0.001 . . . . . A 57 LYS H . 25718 1 187 . 1 1 17 17 LYS HA H 1 4.023 0.001 . . . . . A 57 LYS HA . 25718 1 188 . 1 1 17 17 LYS HB2 H 1 1.848 0.001 . . . . . A 57 LYS HB2 . 25718 1 189 . 1 1 17 17 LYS HB3 H 1 1.848 0.001 . . . . . A 57 LYS HB3 . 25718 1 190 . 1 1 17 17 LYS HG2 H 1 1.505 0.001 . . . . . A 57 LYS HG2 . 25718 1 191 . 1 1 17 17 LYS HG3 H 1 1.445 0.001 . . . . . A 57 LYS HG3 . 25718 1 192 . 1 1 17 17 LYS HD2 H 1 1.636 0.001 . . . . . A 57 LYS HD2 . 25718 1 193 . 1 1 17 17 LYS HD3 H 1 1.636 0.001 . . . . . A 57 LYS HD3 . 25718 1 194 . 1 1 17 17 LYS HE2 H 1 2.953 0.001 . . . . . A 57 LYS HE2 . 25718 1 195 . 1 1 17 17 LYS HE3 H 1 2.953 0.001 . . . . . A 57 LYS HE3 . 25718 1 196 . 1 1 17 17 LYS C C 13 178.015 0.01 . . . . . A 57 LYS C . 25718 1 197 . 1 1 17 17 LYS CA C 13 58.893 0.01 . . . . . A 57 LYS CA . 25718 1 198 . 1 1 17 17 LYS CB C 13 31.893 0.01 . . . . . A 57 LYS CB . 25718 1 199 . 1 1 17 17 LYS CG C 13 25.497 0.01 . . . . . A 57 LYS CG . 25718 1 200 . 1 1 17 17 LYS CD C 13 29.092 0.01 . . . . . A 57 LYS CD . 25718 1 201 . 1 1 17 17 LYS CE C 13 42.210 0.01 . . . . . A 57 LYS CE . 25718 1 202 . 1 1 17 17 LYS N N 15 120.676 0.03 . . . . . A 57 LYS N . 25718 1 203 . 1 1 18 18 LEU H H 1 7.109 0.001 . . . . . A 58 LEU H . 25718 1 204 . 1 1 18 18 LEU HA H 1 4.260 0.001 . . . . . A 58 LEU HA . 25718 1 205 . 1 1 18 18 LEU HB2 H 1 2.084 0.001 . . . . . A 58 LEU HB2 . 25718 1 206 . 1 1 18 18 LEU HB3 H 1 1.840 0.001 . . . . . A 58 LEU HB3 . 25718 1 207 . 1 1 18 18 LEU HG H 1 1.514 0.001 . . . . . A 58 LEU HG . 25718 1 208 . 1 1 18 18 LEU HD11 H 1 0.825 0.001 . . . . . A 58 LEU HD11 . 25718 1 209 . 1 1 18 18 LEU HD12 H 1 0.825 0.001 . . . . . A 58 LEU HD12 . 25718 1 210 . 1 1 18 18 LEU HD13 H 1 0.825 0.001 . . . . . A 58 LEU HD13 . 25718 1 211 . 1 1 18 18 LEU HD21 H 1 0.770 0.001 . . . . . A 58 LEU HD21 . 25718 1 212 . 1 1 18 18 LEU HD22 H 1 0.770 0.001 . . . . . A 58 LEU HD22 . 25718 1 213 . 1 1 18 18 LEU HD23 H 1 0.770 0.001 . . . . . A 58 LEU HD23 . 25718 1 214 . 1 1 18 18 LEU C C 13 176.965 0.01 . . . . . A 58 LEU C . 25718 1 215 . 1 1 18 18 LEU CA C 13 55.064 0.01 . . . . . A 58 LEU CA . 25718 1 216 . 1 1 18 18 LEU CB C 13 42.422 0.01 . . . . . A 58 LEU CB . 25718 1 217 . 1 1 18 18 LEU CG C 13 26.608 0.01 . . . . . A 58 LEU CG . 25718 1 218 . 1 1 18 18 LEU CD1 C 13 26.281 0.01 . . . . . A 58 LEU CD1 . 25718 1 219 . 1 1 18 18 LEU CD2 C 13 22.236 0.01 . . . . . A 58 LEU CD2 . 25718 1 220 . 1 1 18 18 LEU N N 15 117.136 0.03 . . . . . A 58 LEU N . 25718 1 221 . 1 1 19 19 GLY H H 1 7.772 0.001 . . . . . A 59 GLY H . 25718 1 222 . 1 1 19 19 GLY HA2 H 1 4.145 0.001 . . . . . A 59 GLY HA2 . 25718 1 223 . 1 1 19 19 GLY HA3 H 1 3.604 0.001 . . . . . A 59 GLY HA3 . 25718 1 224 . 1 1 19 19 GLY C C 13 174.273 0.01 . . . . . A 59 GLY C . 25718 1 225 . 1 1 19 19 GLY CA C 13 44.987 0.01 . . . . . A 59 GLY CA . 25718 1 226 . 1 1 19 19 GLY N N 15 105.396 0.03 . . . . . A 59 GLY N . 25718 1 227 . 1 1 20 20 TYR H H 1 7.323 0.001 . . . . . A 60 TYR H . 25718 1 228 . 1 1 20 20 TYR HA H 1 4.595 0.001 . . . . . A 60 TYR HA . 25718 1 229 . 1 1 20 20 TYR HB2 H 1 3.019 0.001 . . . . . A 60 TYR HB2 . 25718 1 230 . 1 1 20 20 TYR HB3 H 1 2.525 0.001 . . . . . A 60 TYR HB3 . 25718 1 231 . 1 1 20 20 TYR HD1 H 1 7.307 0.001 . . . . . A 60 TYR HD1 . 25718 1 232 . 1 1 20 20 TYR HD2 H 1 7.307 0.001 . . . . . A 60 TYR HD2 . 25718 1 233 . 1 1 20 20 TYR HE1 H 1 6.738 0.001 . . . . . A 60 TYR HE1 . 25718 1 234 . 1 1 20 20 TYR HE2 H 1 6.738 0.001 . . . . . A 60 TYR HE2 . 25718 1 235 . 1 1 20 20 TYR C C 13 175.280 0.01 . . . . . A 60 TYR C . 25718 1 236 . 1 1 20 20 TYR CA C 13 58.634 0.01 . . . . . A 60 TYR CA . 25718 1 237 . 1 1 20 20 TYR CB C 13 39.132 0.01 . . . . . A 60 TYR CB . 25718 1 238 . 1 1 20 20 TYR CD1 C 13 133.078 0.01 . . . . . A 60 TYR CD1 . 25718 1 239 . 1 1 20 20 TYR CD2 C 13 133.078 0.01 . . . . . A 60 TYR CD2 . 25718 1 240 . 1 1 20 20 TYR CE1 C 13 118.604 0.01 . . . . . A 60 TYR CE1 . 25718 1 241 . 1 1 20 20 TYR CE2 C 13 118.604 0.01 . . . . . A 60 TYR CE2 . 25718 1 242 . 1 1 20 20 TYR N N 15 119.745 0.03 . . . . . A 60 TYR N . 25718 1 243 . 1 1 21 21 SER H H 1 9.516 0.001 . . . . . A 61 SER H . 25718 1 244 . 1 1 21 21 SER HA H 1 4.592 0.001 . . . . . A 61 SER HA . 25718 1 245 . 1 1 21 21 SER HB2 H 1 4.337 0.001 . . . . . A 61 SER HB2 . 25718 1 246 . 1 1 21 21 SER HB3 H 1 4.089 0.001 . . . . . A 61 SER HB3 . 25718 1 247 . 1 1 21 21 SER C C 13 175.412 0.01 . . . . . A 61 SER C . 25718 1 248 . 1 1 21 21 SER CA C 13 57.394 0.01 . . . . . A 61 SER CA . 25718 1 249 . 1 1 21 21 SER CB C 13 65.119 0.01 . . . . . A 61 SER CB . 25718 1 250 . 1 1 21 21 SER N N 15 118.863 0.03 . . . . . A 61 SER N . 25718 1 251 . 1 1 22 22 SER H H 1 9.152 0.001 . . . . . A 62 SER H . 25718 1 252 . 1 1 22 22 SER HB2 H 1 4.047 0.001 . . . . . A 62 SER HB2 . 25718 1 253 . 1 1 22 22 SER HB3 H 1 3.953 0.001 . . . . . A 62 SER HB3 . 25718 1 254 . 1 1 22 22 SER C C 13 176.553 0.01 . . . . . A 62 SER C . 25718 1 255 . 1 1 22 22 SER CA C 13 62.719 0.01 . . . . . A 62 SER CA . 25718 1 256 . 1 1 22 22 SER N N 15 117.493 0.03 . . . . . A 62 SER N . 25718 1 257 . 1 1 23 23 SER H H 1 8.551 0.001 . . . . . A 63 SER H . 25718 1 258 . 1 1 23 23 SER HA H 1 4.262 0.001 . . . . . A 63 SER HA . 25718 1 259 . 1 1 23 23 SER HB2 H 1 3.927 0.001 . . . . . A 63 SER HB2 . 25718 1 260 . 1 1 23 23 SER HB3 H 1 3.927 0.001 . . . . . A 63 SER HB3 . 25718 1 261 . 1 1 23 23 SER C C 13 177.364 0.01 . . . . . A 63 SER C . 25718 1 262 . 1 1 23 23 SER CA C 13 61.674 0.01 . . . . . A 63 SER CA . 25718 1 263 . 1 1 23 23 SER CB C 13 62.435 0.01 . . . . . A 63 SER CB . 25718 1 264 . 1 1 23 23 SER N N 15 115.243 0.03 . . . . . A 63 SER N . 25718 1 265 . 1 1 24 24 GLU H H 1 7.762 0.001 . . . . . A 64 GLU H . 25718 1 266 . 1 1 24 24 GLU HA H 1 4.122 0.001 . . . . . A 64 GLU HA . 25718 1 267 . 1 1 24 24 GLU HB2 H 1 2.329 0.001 . . . . . A 64 GLU HB2 . 25718 1 268 . 1 1 24 24 GLU HB3 H 1 1.961 0.001 . . . . . A 64 GLU HB3 . 25718 1 269 . 1 1 24 24 GLU HG2 H 1 2.432 0.001 . . . . . A 64 GLU HG2 . 25718 1 270 . 1 1 24 24 GLU HG3 H 1 2.323 0.001 . . . . . A 64 GLU HG3 . 25718 1 271 . 1 1 24 24 GLU C C 13 178.750 0.01 . . . . . A 64 GLU C . 25718 1 272 . 1 1 24 24 GLU CA C 13 59.107 0.01 . . . . . A 64 GLU CA . 25718 1 273 . 1 1 24 24 GLU CB C 13 29.732 0.01 . . . . . A 64 GLU CB . 25718 1 274 . 1 1 24 24 GLU CG C 13 36.914 0.01 . . . . . A 64 GLU CG . 25718 1 275 . 1 1 24 24 GLU N N 15 123.469 0.03 . . . . . A 64 GLU N . 25718 1 276 . 1 1 25 25 ILE H H 1 8.214 0.001 . . . . . A 65 ILE H . 25718 1 277 . 1 1 25 25 ILE HA H 1 3.367 0.001 . . . . . A 65 ILE HA . 25718 1 278 . 1 1 25 25 ILE HB H 1 1.798 0.001 . . . . . A 65 ILE HB . 25718 1 279 . 1 1 25 25 ILE HG12 H 1 1.835 0.001 . . . . . A 65 ILE HG12 . 25718 1 280 . 1 1 25 25 ILE HG13 H 1 0.706 0.001 . . . . . A 65 ILE HG13 . 25718 1 281 . 1 1 25 25 ILE HG21 H 1 0.860 0.001 . . . . . A 65 ILE HG21 . 25718 1 282 . 1 1 25 25 ILE HG22 H 1 0.860 0.001 . . . . . A 65 ILE HG22 . 25718 1 283 . 1 1 25 25 ILE HG23 H 1 0.860 0.001 . . . . . A 65 ILE HG23 . 25718 1 284 . 1 1 25 25 ILE HD11 H 1 0.825 0.001 . . . . . A 65 ILE HD11 . 25718 1 285 . 1 1 25 25 ILE HD12 H 1 0.825 0.001 . . . . . A 65 ILE HD12 . 25718 1 286 . 1 1 25 25 ILE HD13 H 1 0.825 0.001 . . . . . A 65 ILE HD13 . 25718 1 287 . 1 1 25 25 ILE C C 13 177.668 0.01 . . . . . A 65 ILE C . 25718 1 288 . 1 1 25 25 ILE CA C 13 65.187 0.01 . . . . . A 65 ILE CA . 25718 1 289 . 1 1 25 25 ILE CB C 13 38.701 0.01 . . . . . A 65 ILE CB . 25718 1 290 . 1 1 25 25 ILE CG1 C 13 29.052 0.01 . . . . . A 65 ILE CG1 . 25718 1 291 . 1 1 25 25 ILE CG2 C 13 19.076 0.01 . . . . . A 65 ILE CG2 . 25718 1 292 . 1 1 25 25 ILE CD1 C 13 15.929 0.01 . . . . . A 65 ILE CD1 . 25718 1 293 . 1 1 25 25 ILE N N 15 119.610 0.03 . . . . . A 65 ILE N . 25718 1 294 . 1 1 26 26 HIS H H 1 8.649 0.001 . . . . . A 66 HIS H . 25718 1 295 . 1 1 26 26 HIS HA H 1 4.085 0.001 . . . . . A 66 HIS HA . 25718 1 296 . 1 1 26 26 HIS HB2 H 1 3.183 0.001 . . . . . A 66 HIS HB2 . 25718 1 297 . 1 1 26 26 HIS HB3 H 1 3.122 0.001 . . . . . A 66 HIS HB3 . 25718 1 298 . 1 1 26 26 HIS HD2 H 1 6.999 0.001 . . . . . A 66 HIS HD2 . 25718 1 299 . 1 1 26 26 HIS HE1 H 1 7.664 0.001 . . . . . A 66 HIS HE1 . 25718 1 300 . 1 1 26 26 HIS C C 13 178.292 0.01 . . . . . A 66 HIS C . 25718 1 301 . 1 1 26 26 HIS CA C 13 60.957 0.01 . . . . . A 66 HIS CA . 25718 1 302 . 1 1 26 26 HIS CB C 13 30.256 0.01 . . . . . A 66 HIS CB . 25718 1 303 . 1 1 26 26 HIS CD2 C 13 119.713 0.01 . . . . . A 66 HIS CD2 . 25718 1 304 . 1 1 26 26 HIS CE1 C 13 138.113 0.01 . . . . . A 66 HIS CE1 . 25718 1 305 . 1 1 26 26 HIS N N 15 117.762 0.03 . . . . . A 66 HIS N . 25718 1 306 . 1 1 27 27 SER H H 1 7.877 0.001 . . . . . A 67 SER H . 25718 1 307 . 1 1 27 27 SER HA H 1 4.204 0.001 . . . . . A 67 SER HA . 25718 1 308 . 1 1 27 27 SER HB2 H 1 4.021 0.001 . . . . . A 67 SER HB2 . 25718 1 309 . 1 1 27 27 SER HB3 H 1 3.994 0.001 . . . . . A 67 SER HB3 . 25718 1 310 . 1 1 27 27 SER C C 13 177.230 0.01 . . . . . A 67 SER C . 25718 1 311 . 1 1 27 27 SER CA C 13 61.920 0.01 . . . . . A 67 SER CA . 25718 1 312 . 1 1 27 27 SER CB C 13 62.740 0.01 . . . . . A 67 SER CB . 25718 1 313 . 1 1 27 27 SER N N 15 113.361 0.03 . . . . . A 67 SER N . 25718 1 314 . 1 1 28 28 VAL H H 1 7.699 0.001 . . . . . A 68 VAL H . 25718 1 315 . 1 1 28 28 VAL HA H 1 3.766 0.001 . . . . . A 68 VAL HA . 25718 1 316 . 1 1 28 28 VAL HB H 1 1.978 0.001 . . . . . A 68 VAL HB . 25718 1 317 . 1 1 28 28 VAL HG11 H 1 0.918 0.001 . . . . . A 68 VAL HG11 . 25718 1 318 . 1 1 28 28 VAL HG12 H 1 0.918 0.001 . . . . . A 68 VAL HG12 . 25718 1 319 . 1 1 28 28 VAL HG13 H 1 0.918 0.001 . . . . . A 68 VAL HG13 . 25718 1 320 . 1 1 28 28 VAL HG21 H 1 0.813 0.001 . . . . . A 68 VAL HG21 . 25718 1 321 . 1 1 28 28 VAL HG22 H 1 0.813 0.001 . . . . . A 68 VAL HG22 . 25718 1 322 . 1 1 28 28 VAL HG23 H 1 0.813 0.001 . . . . . A 68 VAL HG23 . 25718 1 323 . 1 1 28 28 VAL C C 13 177.886 0.01 . . . . . A 68 VAL C . 25718 1 324 . 1 1 28 28 VAL CA C 13 66.349 0.01 . . . . . A 68 VAL CA . 25718 1 325 . 1 1 28 28 VAL CB C 13 31.432 0.01 . . . . . A 68 VAL CB . 25718 1 326 . 1 1 28 28 VAL CG1 C 13 23.213 0.01 . . . . . A 68 VAL CG1 . 25718 1 327 . 1 1 28 28 VAL CG2 C 13 23.136 0.01 . . . . . A 68 VAL CG2 . 25718 1 328 . 1 1 28 28 VAL N N 15 121.268 0.03 . . . . . A 68 VAL N . 25718 1 329 . 1 1 29 29 LEU H H 1 8.360 0.001 . . . . . A 69 LEU H . 25718 1 330 . 1 1 29 29 LEU HA H 1 3.902 0.001 . . . . . A 69 LEU HA . 25718 1 331 . 1 1 29 29 LEU HB2 H 1 1.838 0.001 . . . . . A 69 LEU HB2 . 25718 1 332 . 1 1 29 29 LEU HB3 H 1 1.238 0.001 . . . . . A 69 LEU HB3 . 25718 1 333 . 1 1 29 29 LEU HG H 1 0.745 0.001 . . . . . A 69 LEU HG . 25718 1 334 . 1 1 29 29 LEU HD11 H 1 0.756 0.001 . . . . . A 69 LEU HD11 . 25718 1 335 . 1 1 29 29 LEU HD12 H 1 0.756 0.001 . . . . . A 69 LEU HD12 . 25718 1 336 . 1 1 29 29 LEU HD13 H 1 0.756 0.001 . . . . . A 69 LEU HD13 . 25718 1 337 . 1 1 29 29 LEU HD21 H 1 0.686 0.001 . . . . . A 69 LEU HD21 . 25718 1 338 . 1 1 29 29 LEU HD22 H 1 0.686 0.001 . . . . . A 69 LEU HD22 . 25718 1 339 . 1 1 29 29 LEU HD23 H 1 0.686 0.001 . . . . . A 69 LEU HD23 . 25718 1 340 . 1 1 29 29 LEU C C 13 179.905 0.01 . . . . . A 69 LEU C . 25718 1 341 . 1 1 29 29 LEU CA C 13 57.573 0.01 . . . . . A 69 LEU CA . 25718 1 342 . 1 1 29 29 LEU CB C 13 40.792 0.01 . . . . . A 69 LEU CB . 25718 1 343 . 1 1 29 29 LEU CG C 13 26.985 0.01 . . . . . A 69 LEU CG . 25718 1 344 . 1 1 29 29 LEU CD1 C 13 22.845 0.01 . . . . . A 69 LEU CD1 . 25718 1 345 . 1 1 29 29 LEU CD2 C 13 26.823 0.01 . . . . . A 69 LEU CD2 . 25718 1 346 . 1 1 29 29 LEU N N 15 119.743 0.03 . . . . . A 69 LEU N . 25718 1 347 . 1 1 30 30 GLN H H 1 8.132 0.001 . . . . . A 70 GLN H . 25718 1 348 . 1 1 30 30 GLN HA H 1 4.031 0.001 . . . . . A 70 GLN HA . 25718 1 349 . 1 1 30 30 GLN HB2 H 1 2.180 0.001 . . . . . A 70 GLN HB2 . 25718 1 350 . 1 1 30 30 GLN HB3 H 1 2.120 0.001 . . . . . A 70 GLN HB3 . 25718 1 351 . 1 1 30 30 GLN HG2 H 1 2.424 0.001 . . . . . A 70 GLN HG2 . 25718 1 352 . 1 1 30 30 GLN HG3 H 1 2.329 0.001 . . . . . A 70 GLN HG3 . 25718 1 353 . 1 1 30 30 GLN HE21 H 1 7.409 0.001 . . . . . A 70 GLN HE21 . 25718 1 354 . 1 1 30 30 GLN HE22 H 1 6.820 0.001 . . . . . A 70 GLN HE22 . 25718 1 355 . 1 1 30 30 GLN C C 13 177.789 0.01 . . . . . A 70 GLN C . 25718 1 356 . 1 1 30 30 GLN CA C 13 58.585 0.01 . . . . . A 70 GLN CA . 25718 1 357 . 1 1 30 30 GLN CB C 13 28.471 0.01 . . . . . A 70 GLN CB . 25718 1 358 . 1 1 30 30 GLN CG C 13 34.087 0.01 . . . . . A 70 GLN CG . 25718 1 359 . 1 1 30 30 GLN CD C 13 180.223 0.01 . . . . . A 70 GLN CD . 25718 1 360 . 1 1 30 30 GLN N N 15 118.695 0.03 . . . . . A 70 GLN N . 25718 1 361 . 1 1 30 30 GLN NE2 N 15 111.806 0.03 . . . . . A 70 GLN NE2 . 25718 1 362 . 1 1 31 31 LYS H H 1 7.365 0.001 . . . . . A 71 LYS H . 25718 1 363 . 1 1 31 31 LYS HA H 1 4.129 0.001 . . . . . A 71 LYS HA . 25718 1 364 . 1 1 31 31 LYS HB2 H 1 1.938 0.001 . . . . . A 71 LYS HB2 . 25718 1 365 . 1 1 31 31 LYS HB3 H 1 1.938 0.001 . . . . . A 71 LYS HB3 . 25718 1 366 . 1 1 31 31 LYS HG2 H 1 1.544 0.001 . . . . . A 71 LYS HG2 . 25718 1 367 . 1 1 31 31 LYS HG3 H 1 1.334 0.001 . . . . . A 71 LYS HG3 . 25718 1 368 . 1 1 31 31 LYS HD2 H 1 1.644 0.001 . . . . . A 71 LYS HD2 . 25718 1 369 . 1 1 31 31 LYS HD3 H 1 1.644 0.001 . . . . . A 71 LYS HD3 . 25718 1 370 . 1 1 31 31 LYS HE2 H 1 2.917 0.001 . . . . . A 71 LYS HE2 . 25718 1 371 . 1 1 31 31 LYS HE3 H 1 2.917 0.001 . . . . . A 71 LYS HE3 . 25718 1 372 . 1 1 31 31 LYS C C 13 178.175 0.01 . . . . . A 71 LYS C . 25718 1 373 . 1 1 31 31 LYS CA C 13 58.773 0.01 . . . . . A 71 LYS CA . 25718 1 374 . 1 1 31 31 LYS CB C 13 33.193 0.01 . . . . . A 71 LYS CB . 25718 1 375 . 1 1 31 31 LYS CG C 13 24.953 0.01 . . . . . A 71 LYS CG . 25718 1 376 . 1 1 31 31 LYS CD C 13 29.425 0.01 . . . . . A 71 LYS CD . 25718 1 377 . 1 1 31 31 LYS CE C 13 42.180 0.01 . . . . . A 71 LYS CE . 25718 1 378 . 1 1 31 31 LYS N N 15 118.700 0.03 . . . . . A 71 LYS N . 25718 1 379 . 1 1 32 32 LEU H H 1 8.244 0.001 . . . . . A 72 LEU H . 25718 1 380 . 1 1 32 32 LEU HA H 1 4.250 0.001 . . . . . A 72 LEU HA . 25718 1 381 . 1 1 32 32 LEU HB2 H 1 1.643 0.001 . . . . . A 72 LEU HB2 . 25718 1 382 . 1 1 32 32 LEU HB3 H 1 1.499 0.001 . . . . . A 72 LEU HB3 . 25718 1 383 . 1 1 32 32 LEU HG H 1 1.514 0.001 . . . . . A 72 LEU HG . 25718 1 384 . 1 1 32 32 LEU HD11 H 1 0.805 0.001 . . . . . A 72 LEU HD11 . 25718 1 385 . 1 1 32 32 LEU HD12 H 1 0.805 0.001 . . . . . A 72 LEU HD12 . 25718 1 386 . 1 1 32 32 LEU HD13 H 1 0.805 0.001 . . . . . A 72 LEU HD13 . 25718 1 387 . 1 1 32 32 LEU HD21 H 1 0.686 0.001 . . . . . A 72 LEU HD21 . 25718 1 388 . 1 1 32 32 LEU HD22 H 1 0.686 0.001 . . . . . A 72 LEU HD22 . 25718 1 389 . 1 1 32 32 LEU HD23 H 1 0.686 0.001 . . . . . A 72 LEU HD23 . 25718 1 390 . 1 1 32 32 LEU C C 13 178.154 0.01 . . . . . A 72 LEU C . 25718 1 391 . 1 1 32 32 LEU CA C 13 55.729 0.01 . . . . . A 72 LEU CA . 25718 1 392 . 1 1 32 32 LEU CB C 13 43.585 0.01 . . . . . A 72 LEU CB . 25718 1 393 . 1 1 32 32 LEU CG C 13 26.897 0.01 . . . . . A 72 LEU CG . 25718 1 394 . 1 1 32 32 LEU CD1 C 13 22.202 0.01 . . . . . A 72 LEU CD1 . 25718 1 395 . 1 1 32 32 LEU CD2 C 13 26.822 0.01 . . . . . A 72 LEU CD2 . 25718 1 396 . 1 1 32 32 LEU N N 15 116.223 0.03 . . . . . A 72 LEU N . 25718 1 397 . 1 1 33 33 GLY H H 1 7.830 0.001 . . . . . A 73 GLY H . 25718 1 398 . 1 1 33 33 GLY HA2 H 1 4.388 0.001 . . . . . A 73 GLY HA2 . 25718 1 399 . 1 1 33 33 GLY HA3 H 1 3.806 0.001 . . . . . A 73 GLY HA3 . 25718 1 400 . 1 1 33 33 GLY C C 13 174.281 0.01 . . . . . A 73 GLY C . 25718 1 401 . 1 1 33 33 GLY CA C 13 44.588 0.01 . . . . . A 73 GLY CA . 25718 1 402 . 1 1 33 33 GLY N N 15 109.059 0.03 . . . . . A 73 GLY N . 25718 1 403 . 1 1 34 34 VAL H H 1 8.041 0.001 . . . . . A 74 VAL H . 25718 1 404 . 1 1 34 34 VAL HA H 1 3.848 0.001 . . . . . A 74 VAL HA . 25718 1 405 . 1 1 34 34 VAL HB H 1 2.177 0.001 . . . . . A 74 VAL HB . 25718 1 406 . 1 1 34 34 VAL HG11 H 1 0.982 0.001 . . . . . A 74 VAL HG11 . 25718 1 407 . 1 1 34 34 VAL HG12 H 1 0.982 0.001 . . . . . A 74 VAL HG12 . 25718 1 408 . 1 1 34 34 VAL HG13 H 1 0.982 0.001 . . . . . A 74 VAL HG13 . 25718 1 409 . 1 1 34 34 VAL HG21 H 1 0.982 0.001 . . . . . A 74 VAL HG21 . 25718 1 410 . 1 1 34 34 VAL HG22 H 1 0.982 0.001 . . . . . A 74 VAL HG22 . 25718 1 411 . 1 1 34 34 VAL HG23 H 1 0.982 0.001 . . . . . A 74 VAL HG23 . 25718 1 412 . 1 1 34 34 VAL C C 13 176.172 0.01 . . . . . A 74 VAL C . 25718 1 413 . 1 1 34 34 VAL CA C 13 64.160 0.01 . . . . . A 74 VAL CA . 25718 1 414 . 1 1 34 34 VAL CB C 13 31.875 0.01 . . . . . A 74 VAL CB . 25718 1 415 . 1 1 34 34 VAL CG1 C 13 21.135 0.01 . . . . . A 74 VAL CG1 . 25718 1 416 . 1 1 34 34 VAL CG2 C 13 21.135 0.01 . . . . . A 74 VAL CG2 . 25718 1 417 . 1 1 34 34 VAL N N 15 116.313 0.03 . . . . . A 74 VAL N . 25718 1 418 . 1 1 35 35 GLN H H 1 8.313 0.001 . . . . . A 75 GLN H . 25718 1 419 . 1 1 35 35 GLN HA H 1 4.306 0.001 . . . . . A 75 GLN HA . 25718 1 420 . 1 1 35 35 GLN HB2 H 1 2.227 0.001 . . . . . A 75 GLN HB2 . 25718 1 421 . 1 1 35 35 GLN HB3 H 1 1.967 0.001 . . . . . A 75 GLN HB3 . 25718 1 422 . 1 1 35 35 GLN HG2 H 1 2.421 0.001 . . . . . A 75 GLN HG2 . 25718 1 423 . 1 1 35 35 GLN HG3 H 1 2.335 0.001 . . . . . A 75 GLN HG3 . 25718 1 424 . 1 1 35 35 GLN HE21 H 1 7.634 0.001 . . . . . A 75 GLN HE21 . 25718 1 425 . 1 1 35 35 GLN HE22 H 1 6.920 0.001 . . . . . A 75 GLN HE22 . 25718 1 426 . 1 1 35 35 GLN C C 13 175.633 0.01 . . . . . A 75 GLN C . 25718 1 427 . 1 1 35 35 GLN CA C 13 55.526 0.01 . . . . . A 75 GLN CA . 25718 1 428 . 1 1 35 35 GLN CB C 13 27.960 0.01 . . . . . A 75 GLN CB . 25718 1 429 . 1 1 35 35 GLN CG C 13 34.016 0.01 . . . . . A 75 GLN CG . 25718 1 430 . 1 1 35 35 GLN CD C 13 180.712 0.01 . . . . . A 75 GLN CD . 25718 1 431 . 1 1 35 35 GLN N N 15 118.163 0.03 . . . . . A 75 GLN N . 25718 1 432 . 1 1 35 35 GLN NE2 N 15 112.628 0.03 . . . . . A 75 GLN NE2 . 25718 1 433 . 1 1 36 36 ALA H H 1 7.390 0.001 . . . . . A 76 ALA H . 25718 1 434 . 1 1 36 36 ALA HA H 1 4.115 0.001 . . . . . A 76 ALA HA . 25718 1 435 . 1 1 36 36 ALA HB1 H 1 1.217 0.001 . . . . . A 76 ALA HB1 . 25718 1 436 . 1 1 36 36 ALA HB2 H 1 1.217 0.001 . . . . . A 76 ALA HB2 . 25718 1 437 . 1 1 36 36 ALA HB3 H 1 1.217 0.001 . . . . . A 76 ALA HB3 . 25718 1 438 . 1 1 36 36 ALA C C 13 176.776 0.01 . . . . . A 76 ALA C . 25718 1 439 . 1 1 36 36 ALA CA C 13 52.740 0.01 . . . . . A 76 ALA CA . 25718 1 440 . 1 1 36 36 ALA CB C 13 19.816 0.01 . . . . . A 76 ALA CB . 25718 1 441 . 1 1 36 36 ALA N N 15 124.293 0.03 . . . . . A 76 ALA N . 25718 1 442 . 1 1 37 37 ASP H H 1 8.397 0.001 . . . . . A 77 ASP H . 25718 1 443 . 1 1 37 37 ASP HA H 1 4.558 0.001 . . . . . A 77 ASP HA . 25718 1 444 . 1 1 37 37 ASP HB2 H 1 2.965 0.001 . . . . . A 77 ASP HB2 . 25718 1 445 . 1 1 37 37 ASP HB3 H 1 2.792 0.001 . . . . . A 77 ASP HB3 . 25718 1 446 . 1 1 37 37 ASP C C 13 176.592 0.01 . . . . . A 77 ASP C . 25718 1 447 . 1 1 37 37 ASP CA C 13 53.766 0.01 . . . . . A 77 ASP CA . 25718 1 448 . 1 1 37 37 ASP CB C 13 41.761 0.01 . . . . . A 77 ASP CB . 25718 1 449 . 1 1 37 37 ASP N N 15 120.874 0.03 . . . . . A 77 ASP N . 25718 1 450 . 1 1 38 38 THR H H 1 8.490 0.001 . . . . . A 78 THR H . 25718 1 451 . 1 1 38 38 THR HA H 1 3.881 0.001 . . . . . A 78 THR HA . 25718 1 452 . 1 1 38 38 THR HB H 1 4.094 0.001 . . . . . A 78 THR HB . 25718 1 453 . 1 1 38 38 THR HG21 H 1 1.154 0.001 . . . . . A 78 THR HG21 . 25718 1 454 . 1 1 38 38 THR HG22 H 1 1.154 0.001 . . . . . A 78 THR HG22 . 25718 1 455 . 1 1 38 38 THR HG23 H 1 1.154 0.001 . . . . . A 78 THR HG23 . 25718 1 456 . 1 1 38 38 THR C C 13 175.686 0.01 . . . . . A 78 THR C . 25718 1 457 . 1 1 38 38 THR CA C 13 66.799 0.01 . . . . . A 78 THR CA . 25718 1 458 . 1 1 38 38 THR CB C 13 69.047 0.01 . . . . . A 78 THR CB . 25718 1 459 . 1 1 38 38 THR CG2 C 13 22.509 0.01 . . . . . A 78 THR CG2 . 25718 1 460 . 1 1 38 38 THR N N 15 116.690 0.03 . . . . . A 78 THR N . 25718 1 461 . 1 1 39 39 ASN H H 1 8.632 0.001 . . . . . A 79 ASN H . 25718 1 462 . 1 1 39 39 ASN HA H 1 4.531 0.001 . . . . . A 79 ASN HA . 25718 1 463 . 1 1 39 39 ASN HB2 H 1 2.894 0.001 . . . . . A 79 ASN HB2 . 25718 1 464 . 1 1 39 39 ASN HB3 H 1 2.776 0.001 . . . . . A 79 ASN HB3 . 25718 1 465 . 1 1 39 39 ASN HD21 H 1 7.768 0.001 . . . . . A 79 ASN HD21 . 25718 1 466 . 1 1 39 39 ASN HD22 H 1 6.949 0.001 . . . . . A 79 ASN HD22 . 25718 1 467 . 1 1 39 39 ASN C C 13 178.124 0.01 . . . . . A 79 ASN C . 25718 1 468 . 1 1 39 39 ASN CA C 13 56.383 0.01 . . . . . A 79 ASN CA . 25718 1 469 . 1 1 39 39 ASN CB C 13 38.087 0.01 . . . . . A 79 ASN CB . 25718 1 470 . 1 1 39 39 ASN CG C 13 176.329 0.01 . . . . . A 79 ASN CG . 25718 1 471 . 1 1 39 39 ASN N N 15 118.696 0.03 . . . . . A 79 ASN N . 25718 1 472 . 1 1 39 39 ASN ND2 N 15 113.311 0.03 . . . . . A 79 ASN ND2 . 25718 1 473 . 1 1 40 40 THR H H 1 8.129 0.001 . . . . . A 80 THR H . 25718 1 474 . 1 1 40 40 THR HA H 1 3.978 0.001 . . . . . A 80 THR HA . 25718 1 475 . 1 1 40 40 THR HB H 1 4.247 0.001 . . . . . A 80 THR HB . 25718 1 476 . 1 1 40 40 THR HG21 H 1 1.255 0.001 . . . . . A 80 THR HG21 . 25718 1 477 . 1 1 40 40 THR HG22 H 1 1.255 0.001 . . . . . A 80 THR HG22 . 25718 1 478 . 1 1 40 40 THR HG23 H 1 1.255 0.001 . . . . . A 80 THR HG23 . 25718 1 479 . 1 1 40 40 THR C C 13 176.590 0.01 . . . . . A 80 THR C . 25718 1 480 . 1 1 40 40 THR CA C 13 66.021 0.01 . . . . . A 80 THR CA . 25718 1 481 . 1 1 40 40 THR CB C 13 68.202 0.01 . . . . . A 80 THR CB . 25718 1 482 . 1 1 40 40 THR CG2 C 13 22.177 0.01 . . . . . A 80 THR CG2 . 25718 1 483 . 1 1 40 40 THR N N 15 119.631 0.03 . . . . . A 80 THR N . 25718 1 484 . 1 1 41 41 VAL H H 1 8.041 0.001 . . . . . A 81 VAL H . 25718 1 485 . 1 1 41 41 VAL HA H 1 3.269 0.001 . . . . . A 81 VAL HA . 25718 1 486 . 1 1 41 41 VAL HB H 1 1.993 0.001 . . . . . A 81 VAL HB . 25718 1 487 . 1 1 41 41 VAL HG11 H 1 0.753 0.001 . . . . . A 81 VAL HG11 . 25718 1 488 . 1 1 41 41 VAL HG12 H 1 0.753 0.001 . . . . . A 81 VAL HG12 . 25718 1 489 . 1 1 41 41 VAL HG13 H 1 0.753 0.001 . . . . . A 81 VAL HG13 . 25718 1 490 . 1 1 41 41 VAL HG21 H 1 0.099 0.001 . . . . . A 81 VAL HG21 . 25718 1 491 . 1 1 41 41 VAL HG22 H 1 0.099 0.001 . . . . . A 81 VAL HG22 . 25718 1 492 . 1 1 41 41 VAL HG23 H 1 0.099 0.001 . . . . . A 81 VAL HG23 . 25718 1 493 . 1 1 41 41 VAL C C 13 177.671 0.01 . . . . . A 81 VAL C . 25718 1 494 . 1 1 41 41 VAL CA C 13 66.249 0.01 . . . . . A 81 VAL CA . 25718 1 495 . 1 1 41 41 VAL CB C 13 31.534 0.01 . . . . . A 81 VAL CB . 25718 1 496 . 1 1 41 41 VAL CG1 C 13 22.872 0.01 . . . . . A 81 VAL CG1 . 25718 1 497 . 1 1 41 41 VAL CG2 C 13 20.938 0.01 . . . . . A 81 VAL CG2 . 25718 1 498 . 1 1 41 41 VAL N N 15 122.626 0.03 . . . . . A 81 VAL N . 25718 1 499 . 1 1 42 42 LEU H H 1 8.482 0.001 . . . . . A 82 LEU H . 25718 1 500 . 1 1 42 42 LEU HA H 1 3.896 0.001 . . . . . A 82 LEU HA . 25718 1 501 . 1 1 42 42 LEU HB2 H 1 1.887 0.001 . . . . . A 82 LEU HB2 . 25718 1 502 . 1 1 42 42 LEU HB3 H 1 1.795 0.001 . . . . . A 82 LEU HB3 . 25718 1 503 . 1 1 42 42 LEU HG H 1 1.893 0.001 . . . . . A 82 LEU HG . 25718 1 504 . 1 1 42 42 LEU HD11 H 1 1.096 0.001 . . . . . A 82 LEU HD11 . 25718 1 505 . 1 1 42 42 LEU HD12 H 1 1.096 0.001 . . . . . A 82 LEU HD12 . 25718 1 506 . 1 1 42 42 LEU HD13 H 1 1.096 0.001 . . . . . A 82 LEU HD13 . 25718 1 507 . 1 1 42 42 LEU HD21 H 1 1.058 0.001 . . . . . A 82 LEU HD21 . 25718 1 508 . 1 1 42 42 LEU HD22 H 1 1.058 0.001 . . . . . A 82 LEU HD22 . 25718 1 509 . 1 1 42 42 LEU HD23 H 1 1.058 0.001 . . . . . A 82 LEU HD23 . 25718 1 510 . 1 1 42 42 LEU C C 13 178.404 0.01 . . . . . A 82 LEU C . 25718 1 511 . 1 1 42 42 LEU CA C 13 57.915 0.01 . . . . . A 82 LEU CA . 25718 1 512 . 1 1 42 42 LEU CB C 13 41.897 0.01 . . . . . A 82 LEU CB . 25718 1 513 . 1 1 42 42 LEU CG C 13 27.221 0.01 . . . . . A 82 LEU CG . 25718 1 514 . 1 1 42 42 LEU CD1 C 13 24.773 0.01 . . . . . A 82 LEU CD1 . 25718 1 515 . 1 1 42 42 LEU CD2 C 13 24.661 0.01 . . . . . A 82 LEU CD2 . 25718 1 516 . 1 1 42 42 LEU N N 15 119.485 0.03 . . . . . A 82 LEU N . 25718 1 517 . 1 1 43 43 GLY H H 1 7.869 0.001 . . . . . A 83 GLY H . 25718 1 518 . 1 1 43 43 GLY HA2 H 1 3.895 0.001 . . . . . A 83 GLY HA2 . 25718 1 519 . 1 1 43 43 GLY HA3 H 1 3.820 0.001 . . . . . A 83 GLY HA3 . 25718 1 520 . 1 1 43 43 GLY C C 13 175.521 0.01 . . . . . A 83 GLY C . 25718 1 521 . 1 1 43 43 GLY CA C 13 46.732 0.01 . . . . . A 83 GLY CA . 25718 1 522 . 1 1 43 43 GLY N N 15 103.973 0.03 . . . . . A 83 GLY N . 25718 1 523 . 1 1 44 44 GLU H H 1 7.441 0.001 . . . . . A 84 GLU H . 25718 1 524 . 1 1 44 44 GLU HA H 1 4.204 0.001 . . . . . A 84 GLU HA . 25718 1 525 . 1 1 44 44 GLU HB2 H 1 2.059 0.001 . . . . . A 84 GLU HB2 . 25718 1 526 . 1 1 44 44 GLU HB3 H 1 1.983 0.001 . . . . . A 84 GLU HB3 . 25718 1 527 . 1 1 44 44 GLU HG2 H 1 2.233 0.001 . . . . . A 84 GLU HG2 . 25718 1 528 . 1 1 44 44 GLU HG3 H 1 2.233 0.001 . . . . . A 84 GLU HG3 . 25718 1 529 . 1 1 44 44 GLU C C 13 178.295 0.01 . . . . . A 84 GLU C . 25718 1 530 . 1 1 44 44 GLU CA C 13 57.411 0.01 . . . . . A 84 GLU CA . 25718 1 531 . 1 1 44 44 GLU CB C 13 30.321 0.01 . . . . . A 84 GLU CB . 25718 1 532 . 1 1 44 44 GLU CG C 13 35.962 0.01 . . . . . A 84 GLU CG . 25718 1 533 . 1 1 44 44 GLU N N 15 119.262 0.03 . . . . . A 84 GLU N . 25718 1 534 . 1 1 45 45 LEU H H 1 7.968 0.001 . . . . . A 85 LEU H . 25718 1 535 . 1 1 45 45 LEU HA H 1 3.895 0.001 . . . . . A 85 LEU HA . 25718 1 536 . 1 1 45 45 LEU HB2 H 1 1.447 0.001 . . . . . A 85 LEU HB2 . 25718 1 537 . 1 1 45 45 LEU HB3 H 1 0.813 0.001 . . . . . A 85 LEU HB3 . 25718 1 538 . 1 1 45 45 LEU HG H 1 1.287 0.001 . . . . . A 85 LEU HG . 25718 1 539 . 1 1 45 45 LEU HD11 H 1 0.441 0.001 . . . . . A 85 LEU HD11 . 25718 1 540 . 1 1 45 45 LEU HD12 H 1 0.441 0.001 . . . . . A 85 LEU HD12 . 25718 1 541 . 1 1 45 45 LEU HD13 H 1 0.441 0.001 . . . . . A 85 LEU HD13 . 25718 1 542 . 1 1 45 45 LEU HD21 H 1 -0.067 0.001 . . . . . A 85 LEU HD21 . 25718 1 543 . 1 1 45 45 LEU HD22 H 1 -0.067 0.001 . . . . . A 85 LEU HD22 . 25718 1 544 . 1 1 45 45 LEU HD23 H 1 -0.067 0.001 . . . . . A 85 LEU HD23 . 25718 1 545 . 1 1 45 45 LEU C C 13 178.661 0.01 . . . . . A 85 LEU C . 25718 1 546 . 1 1 45 45 LEU CA C 13 57.018 0.01 . . . . . A 85 LEU CA . 25718 1 547 . 1 1 45 45 LEU CB C 13 41.482 0.01 . . . . . A 85 LEU CB . 25718 1 548 . 1 1 45 45 LEU CG C 13 26.526 0.01 . . . . . A 85 LEU CG . 25718 1 549 . 1 1 45 45 LEU CD1 C 13 23.118 0.01 . . . . . A 85 LEU CD1 . 25718 1 550 . 1 1 45 45 LEU CD2 C 13 25.977 0.01 . . . . . A 85 LEU CD2 . 25718 1 551 . 1 1 45 45 LEU N N 15 121.030 0.03 . . . . . A 85 LEU N . 25718 1 552 . 1 1 46 46 VAL H H 1 7.907 0.001 . . . . . A 86 VAL H . 25718 1 553 . 1 1 46 46 VAL HA H 1 4.073 0.001 . . . . . A 86 VAL HA . 25718 1 554 . 1 1 46 46 VAL HB H 1 2.221 0.001 . . . . . A 86 VAL HB . 25718 1 555 . 1 1 46 46 VAL HG11 H 1 1.021 0.001 . . . . . A 86 VAL HG11 . 25718 1 556 . 1 1 46 46 VAL HG12 H 1 1.021 0.001 . . . . . A 86 VAL HG12 . 25718 1 557 . 1 1 46 46 VAL HG13 H 1 1.021 0.001 . . . . . A 86 VAL HG13 . 25718 1 558 . 1 1 46 46 VAL HG21 H 1 0.984 0.001 . . . . . A 86 VAL HG21 . 25718 1 559 . 1 1 46 46 VAL HG22 H 1 0.984 0.001 . . . . . A 86 VAL HG22 . 25718 1 560 . 1 1 46 46 VAL HG23 H 1 0.984 0.001 . . . . . A 86 VAL HG23 . 25718 1 561 . 1 1 46 46 VAL C C 13 176.896 0.01 . . . . . A 86 VAL C . 25718 1 562 . 1 1 46 46 VAL CA C 13 63.359 0.01 . . . . . A 86 VAL CA . 25718 1 563 . 1 1 46 46 VAL CB C 13 32.215 0.01 . . . . . A 86 VAL CB . 25718 1 564 . 1 1 46 46 VAL CG1 C 13 20.957 0.01 . . . . . A 86 VAL CG1 . 25718 1 565 . 1 1 46 46 VAL CG2 C 13 20.907 0.01 . . . . . A 86 VAL CG2 . 25718 1 566 . 1 1 46 46 VAL N N 15 115.343 0.03 . . . . . A 86 VAL N . 25718 1 567 . 1 1 47 47 LYS H H 1 7.582 0.001 . . . . . A 87 LYS H . 25718 1 568 . 1 1 47 47 LYS HA H 1 4.201 0.001 . . . . . A 87 LYS HA . 25718 1 569 . 1 1 47 47 LYS HB2 H 1 1.790 0.001 . . . . . A 87 LYS HB2 . 25718 1 570 . 1 1 47 47 LYS HB3 H 1 1.790 0.001 . . . . . A 87 LYS HB3 . 25718 1 571 . 1 1 47 47 LYS HG2 H 1 1.494 0.001 . . . . . A 87 LYS HG2 . 25718 1 572 . 1 1 47 47 LYS HG3 H 1 1.350 0.001 . . . . . A 87 LYS HG3 . 25718 1 573 . 1 1 47 47 LYS HD2 H 1 1.645 0.001 . . . . . A 87 LYS HD2 . 25718 1 574 . 1 1 47 47 LYS HD3 H 1 1.645 0.001 . . . . . A 87 LYS HD3 . 25718 1 575 . 1 1 47 47 LYS HE2 H 1 2.952 0.001 . . . . . A 87 LYS HE2 . 25718 1 576 . 1 1 47 47 LYS HE3 H 1 2.952 0.001 . . . . . A 87 LYS HE3 . 25718 1 577 . 1 1 47 47 LYS C C 13 176.635 0.01 . . . . . A 87 LYS C . 25718 1 578 . 1 1 47 47 LYS CA C 13 57.164 0.01 . . . . . A 87 LYS CA . 25718 1 579 . 1 1 47 47 LYS CB C 13 32.812 0.01 . . . . . A 87 LYS CB . 25718 1 580 . 1 1 47 47 LYS CG C 13 24.751 0.01 . . . . . A 87 LYS CG . 25718 1 581 . 1 1 47 47 LYS CD C 13 29.422 0.01 . . . . . A 87 LYS CD . 25718 1 582 . 1 1 47 47 LYS CE C 13 42.212 0.01 . . . . . A 87 LYS CE . 25718 1 583 . 1 1 47 47 LYS N N 15 121.724 0.03 . . . . . A 87 LYS N . 25718 1 584 . 1 1 48 48 HIS H H 1 8.068 0.001 . . . . . A 88 HIS H . 25718 1 585 . 1 1 48 48 HIS HA H 1 4.680 0.001 . . . . . A 88 HIS HA . 25718 1 586 . 1 1 48 48 HIS HB2 H 1 3.353 0.001 . . . . . A 88 HIS HB2 . 25718 1 587 . 1 1 48 48 HIS HB3 H 1 3.209 0.001 . . . . . A 88 HIS HB3 . 25718 1 588 . 1 1 48 48 HIS HD2 H 1 7.236 0.001 . . . . . A 88 HIS HD2 . 25718 1 589 . 1 1 48 48 HIS HE1 H 1 8.281 0.001 . . . . . A 88 HIS HE1 . 25718 1 590 . 1 1 48 48 HIS C C 13 174.543 0.01 . . . . . A 88 HIS C . 25718 1 591 . 1 1 48 48 HIS CA C 13 55.892 0.01 . . . . . A 88 HIS CA . 25718 1 592 . 1 1 48 48 HIS CB C 13 29.757 0.01 . . . . . A 88 HIS CB . 25718 1 593 . 1 1 48 48 HIS CD2 C 13 121.646 0.01 . . . . . A 88 HIS CD2 . 25718 1 594 . 1 1 48 48 HIS CE1 C 13 137.132 0.01 . . . . . A 88 HIS CE1 . 25718 1 595 . 1 1 48 48 HIS N N 15 118.797 0.03 . . . . . A 88 HIS N . 25718 1 596 . 1 1 49 49 GLY H H 1 8.066 0.001 . . . . . A 89 GLY H . 25718 1 597 . 1 1 49 49 GLY HA2 H 1 4.870 0.001 . . . . . A 89 GLY HA2 . 25718 1 598 . 1 1 49 49 GLY HA3 H 1 4.870 0.001 . . . . . A 89 GLY HA3 . 25718 1 599 . 1 1 49 49 GLY CA C 13 46.252 0.01 . . . . . A 89 GLY CA . 25718 1 600 . 1 1 49 49 GLY N N 15 115.891 0.03 . . . . . A 89 GLY N . 25718 1 stop_ save_