data_18531 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18531 _Entry.Title ; Three-State Ensemble obtained from eNOEs of the Third Immunoglobulin Binding Domain of Protein G (GB3) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-18 _Entry.Accession_date 2012-06-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; Three-State Ensemble obtained from eNOEs of the Third Immunoglobulin Binding Domain of Protein G (GB3). State A, B and C are represented by the models 1-20, 21-40 and 41-60, respectively. Simultaneously optimized models are N, N+20 and N+40. ; _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.Entry_ID 1 Beat Vogeli . . Sr. 18531 2 Sina Kazemi . . Sr. 18531 3 Peter Guntert . . Sr. 18531 4 Roland Riek . . Sr. 18531 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' . 18531 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'biological macromolecules' . 18531 'correlated dynamics' . 18531 dynamics . 18531 eNOE . 18531 'exact nuclear Overhauser effect' . 18531 NOE . 18531 proteins . 18531 'structure calculation' . 18531 'structure ensemble' . 18531 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18531 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 185 18531 '15N chemical shifts' 54 18531 '1H chemical shifts' 386 18531 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 . . 2013-02-20 2012-06-18 update BMRB 'update entry citation' 18531 1 . . 2012-07-13 2012-06-18 original author 'original release' 18531 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1IGD . 18531 PDB 1P7E . 18531 PDB 1P7F . 18531 PDB 2LUM 'BMRB Entry Tracking System' 18531 PDB 2OED . 18531 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18531 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22940676 _Citation.Full_citation . _Citation.Title 'Spatial elucidation of motion in proteins by ensemble-based structure calculation using exact NOEs.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 19 _Citation.Journal_issue 10 _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 1053 _Citation.Page_last 1057 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Beat Vogeli . . . 18531 1 2 Sina Kazemi . . . 18531 1 3 Peter Guntert . . . 18531 1 4 Roland Riek . . . 18531 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18531 _Assembly.ID 1 _Assembly.Name GB3 _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 GB3 1 $GB3 A . yes native no no . . . 18531 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GB3 _Entity.Sf_category entity _Entity.Sf_framecode GB3 _Entity.Entry_ID 18531 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GB3 _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 ; MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE ; _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 56 _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 6214.909 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15283 . GB3 . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 18531 1 2 no BMRB 2575 . "IgG Fc region-binding protein" . . . . . 100.00 56 98.21 98.21 7.05e-29 . . . . 18531 1 3 no BMRB 25807 . GB3 . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 18531 1 4 no PDB 1IGC . "Igg1 Fab Fragment (Mopc21) Complex With Domain Iii Of Protein G From Streptococcus" . . . . . 96.43 61 100.00 100.00 3.17e-28 . . . . 18531 1 5 no PDB 1IGD . "The Third Igg-Binding Domain From Streptococcal Protein G: An Analysis By X-Ray Crystallography Of The Structure Alone And In A" . . . . . 96.43 61 100.00 100.00 3.17e-28 . . . . 18531 1 6 no PDB 1P7E . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 18531 1 7 no PDB 1P7F . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 18531 1 8 no PDB 1PGX . "The 1.66 Angstroms X-Ray Structure Of The B2 Immunoglobulin- Binding Domain Of Streptococcal Protein G And Comparison To The Nm" . . . . . 96.43 83 100.00 100.00 1.58e-28 . . . . 18531 1 9 no PDB 2IGD . "Anisotropic Structure Of Protein G Igg-Binding Domain Iii At 1.1 Angstrom Resolution" . . . . . 96.43 61 100.00 100.00 3.17e-28 . . . . 18531 1 10 no PDB 2IGH . "Determination Of The Solution Structures Of Domains Ii And Iii Of Protein G From Streptococcus By 1h Nmr" . . . . . 96.43 61 100.00 100.00 3.42e-28 . . . . 18531 1 11 no PDB 2LUM . "Three-State Ensemble Obtained From Enoes Of The Third Immunoglobulin Binding Domain Of Protein G (Gb3)" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 18531 1 12 no PDB 2N7J . "Sidechain Chi1 Distribution In B3 Domain Of Protein G From Extensive Sets Of Residual Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 18531 1 13 no PDB 2NMQ . "Simultaneous Determination Of Protein Structure And Dynamics Using Rdcs" . . . . . 96.43 55 100.00 100.00 5.24e-28 . . . . 18531 1 14 no PDB 2OED . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 5.94e-30 . . . . 18531 1 15 no GB AAA26921 . "mag [Streptococcus dysgalactiae]" . . . . . 96.43 413 98.15 100.00 1.03e-26 . . . . 18531 1 16 no GB AAB27024 . "protein G IgG Fc binding domain [Streptococcus sp. CMCC 32138]" . . . . . 96.43 60 98.15 98.15 2.02e-27 . . . . 18531 1 17 no GB ABL60854 . "NTAP(GS) [Expression vector pCeMM-NTAP(GS)-Gw]" . . . . . 96.43 176 100.00 100.00 4.97e-27 . . . . 18531 1 18 no GB ABL60859 . "CTAP(SG) [Expression vector pCeMM-CTAP(SG)-Gw]" . . . . . 96.43 190 100.00 100.00 6.28e-27 . . . . 18531 1 19 no GB ABO76907 . "NTAP(GS) [Expression vector pCeMM-NTAP(GS)]" . . . . . 96.43 176 100.00 100.00 4.97e-27 . . . . 18531 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 18531 1 2 2 GLN . 18531 1 3 3 TYR . 18531 1 4 4 LYS . 18531 1 5 5 LEU . 18531 1 6 6 VAL . 18531 1 7 7 ILE . 18531 1 8 8 ASN . 18531 1 9 9 GLY . 18531 1 10 10 LYS . 18531 1 11 11 THR . 18531 1 12 12 LEU . 18531 1 13 13 LYS . 18531 1 14 14 GLY . 18531 1 15 15 GLU . 18531 1 16 16 THR . 18531 1 17 17 THR . 18531 1 18 18 THR . 18531 1 19 19 LYS . 18531 1 20 20 ALA . 18531 1 21 21 VAL . 18531 1 22 22 ASP . 18531 1 23 23 ALA . 18531 1 24 24 GLU . 18531 1 25 25 THR . 18531 1 26 26 ALA . 18531 1 27 27 GLU . 18531 1 28 28 LYS . 18531 1 29 29 ALA . 18531 1 30 30 PHE . 18531 1 31 31 LYS . 18531 1 32 32 GLN . 18531 1 33 33 TYR . 18531 1 34 34 ALA . 18531 1 35 35 ASN . 18531 1 36 36 ASP . 18531 1 37 37 ASN . 18531 1 38 38 GLY . 18531 1 39 39 VAL . 18531 1 40 40 ASP . 18531 1 41 41 GLY . 18531 1 42 42 VAL . 18531 1 43 43 TRP . 18531 1 44 44 THR . 18531 1 45 45 TYR . 18531 1 46 46 ASP . 18531 1 47 47 ASP . 18531 1 48 48 ALA . 18531 1 49 49 THR . 18531 1 50 50 LYS . 18531 1 51 51 THR . 18531 1 52 52 PHE . 18531 1 53 53 THR . 18531 1 54 54 VAL . 18531 1 55 55 THR . 18531 1 56 56 GLU . 18531 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 18531 1 . GLN 2 2 18531 1 . TYR 3 3 18531 1 . LYS 4 4 18531 1 . LEU 5 5 18531 1 . VAL 6 6 18531 1 . ILE 7 7 18531 1 . ASN 8 8 18531 1 . GLY 9 9 18531 1 . LYS 10 10 18531 1 . THR 11 11 18531 1 . LEU 12 12 18531 1 . LYS 13 13 18531 1 . GLY 14 14 18531 1 . GLU 15 15 18531 1 . THR 16 16 18531 1 . THR 17 17 18531 1 . THR 18 18 18531 1 . LYS 19 19 18531 1 . ALA 20 20 18531 1 . VAL 21 21 18531 1 . ASP 22 22 18531 1 . ALA 23 23 18531 1 . GLU 24 24 18531 1 . THR 25 25 18531 1 . ALA 26 26 18531 1 . GLU 27 27 18531 1 . LYS 28 28 18531 1 . ALA 29 29 18531 1 . PHE 30 30 18531 1 . LYS 31 31 18531 1 . GLN 32 32 18531 1 . TYR 33 33 18531 1 . ALA 34 34 18531 1 . ASN 35 35 18531 1 . ASP 36 36 18531 1 . ASN 37 37 18531 1 . GLY 38 38 18531 1 . VAL 39 39 18531 1 . ASP 40 40 18531 1 . GLY 41 41 18531 1 . VAL 42 42 18531 1 . TRP 43 43 18531 1 . THR 44 44 18531 1 . TYR 45 45 18531 1 . ASP 46 46 18531 1 . ASP 47 47 18531 1 . ALA 48 48 18531 1 . THR 49 49 18531 1 . LYS 50 50 18531 1 . THR 51 51 18531 1 . PHE 52 52 18531 1 . THR 53 53 18531 1 . VAL 54 54 18531 1 . THR 55 55 18531 1 . GLU 56 56 18531 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 18531 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GB3 . 1306 organism . "Streptococcus sp. 'group g'" Firmicutes . . Bacteria . Streptococcus . . . . . . . . . . . . . . . . . spg . . . . 18531 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 18531 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GB3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Hms174 . . . . . . . . . . . . . . . PET-11A . . . . . . 18531 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18531 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '350 ul, pH 6.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '97% H2O/3% 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 GB3 '[U-95% 13C; U-95% 15N]' . . 1 $GB3 . . 4 . . mM . . . . 18531 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18531 1 3 'sodium azide' 'natural abundance' . . . . . . 0.5 . . mg/mL . . . . 18531 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18531 1 5 H2O 'natural abundance' . . . . . . 97 . . % . . . . 18531 1 6 D2O 'natural abundance' . . . . . . 3 . . % . . . . 18531 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 18531 _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' 0.05 . M 18531 1 pH 6.5 . pH 18531 1 pressure 1 . atm 18531 1 temperature 298 . K 18531 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18531 _Software.ID 1 _Software.Name CYANA _Software.Version 'not released' _Software.Details ; calculates multiple-state ensembles of structures in which the conformational restraints are required to be fulfilled on average over all members of the ensemble rather than simultaneously for each individual conformer ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18531 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18531 1 'structure solution' 18531 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 18531 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18531 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18531 _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 . 700 . . . 18531 1 2 spectrometer_2 Bruker Avance . 900 . . . 18531 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 18531 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D [13C,15N]-resolved NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18531 1 2 '3D [15N]-resolved NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18531 1 3 '3D [15N]-resolved NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18531 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 18531 _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 . . . . . . . . . 18531 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18531 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18531 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 18531 _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 1 '3D [13C,15N]-resolved NOESY' . . . 18531 1 2 '3D [15N]-resolved NOESY' . . . 18531 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 1 1 MET HA H 1 4.13 0.04 . 1 . . . A 1 MET HA . 18531 1 2 . 1 1 1 1 MET HB2 H 1 2.03 0.04 . 2 . . . A 1 MET HB2 . 18531 1 3 . 1 1 1 1 MET HB3 H 1 2.06 0.04 . 2 . . . A 1 MET HB3 . 18531 1 4 . 1 1 1 1 MET HG2 H 1 2.09 0.04 . 2 . . . A 1 MET HG2 . 18531 1 5 . 1 1 1 1 MET HG3 H 1 2.09 0.04 . 2 . . . A 1 MET HG3 . 18531 1 6 . 1 1 1 1 MET H H 1 8.26 0.04 . 1 . . . A 1 MET H1 . 18531 1 7 . 1 1 1 1 MET CA C 13 54.5 0.10 . 1 . . . A 1 MET CA . 18531 1 8 . 1 1 1 1 MET CB C 13 29.1 0.10 . 1 . . . A 1 MET CB . 18531 1 9 . 1 1 1 1 MET CG C 13 32.2 0.10 . 1 . . . A 1 MET CG . 18531 1 10 . 1 1 2 2 GLN H H 1 8.41 0.04 . 1 . . . A 2 GLN H . 18531 1 11 . 1 1 2 2 GLN HA H 1 5.05 0.04 . 1 . . . A 2 GLN HA . 18531 1 12 . 1 1 2 2 GLN HB2 H 1 1.89 0.04 . 2 . . . A 2 GLN HB2 . 18531 1 13 . 1 1 2 2 GLN HB3 H 1 2.01 0.04 . 2 . . . A 2 GLN HB3 . 18531 1 14 . 1 1 2 2 GLN HG2 H 1 2.23 0.04 . 2 . . . A 2 GLN HG2 . 18531 1 15 . 1 1 2 2 GLN HG3 H 1 2.23 0.04 . 2 . . . A 2 GLN HG3 . 18531 1 16 . 1 1 2 2 GLN HE21 H 1 7.62 0.04 . 2 . . . A 2 GLN HE21 . 18531 1 17 . 1 1 2 2 GLN HE22 H 1 6.98 0.04 . 2 . . . A 2 GLN HE22 . 18531 1 18 . 1 1 2 2 GLN CA C 13 55.6 0.10 . 1 . . . A 2 GLN CA . 18531 1 19 . 1 1 2 2 GLN CB C 13 30.7 0.10 . 1 . . . A 2 GLN CB . 18531 1 20 . 1 1 2 2 GLN CG C 13 34.8 0.10 . 1 . . . A 2 GLN CG . 18531 1 21 . 1 1 3 3 TYR H H 1 9.07 0.04 . 1 . . . A 3 TYR H . 18531 1 22 . 1 1 3 3 TYR HA H 1 5.36 0.04 . 1 . . . A 3 TYR HA . 18531 1 23 . 1 1 3 3 TYR HB2 H 1 3.42 0.04 . 2 . . . A 3 TYR HB2 . 18531 1 24 . 1 1 3 3 TYR HB3 H 1 2.73 0.04 . 2 . . . A 3 TYR HB3 . 18531 1 25 . 1 1 3 3 TYR HD1 H 1 7.10 0.04 . 1 . . . A 3 TYR HD1 . 18531 1 26 . 1 1 3 3 TYR HD2 H 1 7.10 0.04 . 1 . . . A 3 TYR HD2 . 18531 1 27 . 1 1 3 3 TYR HE1 H 1 7.09 0.04 . 1 . . . A 3 TYR HE1 . 18531 1 28 . 1 1 3 3 TYR HE2 H 1 7.10 0.04 . 1 . . . A 3 TYR HE2 . 18531 1 29 . 1 1 3 3 TYR CA C 13 57.1 0.10 . 1 . . . A 3 TYR CA . 18531 1 30 . 1 1 3 3 TYR CB C 13 43.6 0.10 . 1 . . . A 3 TYR CB . 18531 1 31 . 1 1 3 3 TYR CD1 C 13 132.3 0.10 . 1 . . . A 3 TYR CD1 . 18531 1 32 . 1 1 3 3 TYR CD2 C 13 132.5 0.10 . 1 . . . A 3 TYR CD2 . 18531 1 33 . 1 1 3 3 TYR CE1 C 13 117.9 0.10 . 1 . . . A 3 TYR CE1 . 18531 1 34 . 1 1 3 3 TYR CE2 C 13 117.8 0.10 . 1 . . . A 3 TYR CE2 . 18531 1 35 . 1 1 3 3 TYR N N 15 124.0 0.10 . 1 . . . A 3 TYR N . 18531 1 36 . 1 1 4 4 LYS H H 1 9.10 0.04 . 1 . . . A 4 LYS H . 18531 1 37 . 1 1 4 4 LYS HA H 1 5.22 0.04 . 1 . . . A 4 LYS HA . 18531 1 38 . 1 1 4 4 LYS HB2 H 1 2.02 0.04 . 2 . . . A 4 LYS HB2 . 18531 1 39 . 1 1 4 4 LYS HB3 H 1 1.87 0.04 . 2 . . . A 4 LYS HB3 . 18531 1 40 . 1 1 4 4 LYS HG2 H 1 1.46 0.04 . 2 . . . A 4 LYS HG2 . 18531 1 41 . 1 1 4 4 LYS HG3 H 1 1.23 0.04 . 2 . . . A 4 LYS HG3 . 18531 1 42 . 1 1 4 4 LYS HD2 H 1 1.40 0.04 . 2 . . . A 4 LYS HD2 . 18531 1 43 . 1 1 4 4 LYS HD3 H 1 1.40 0.04 . 2 . . . A 4 LYS HD3 . 18531 1 44 . 1 1 4 4 LYS HE2 H 1 2.97 0.04 . 2 . . . A 4 LYS HE2 . 18531 1 45 . 1 1 4 4 LYS HE3 H 1 2.96 0.04 . 2 . . . A 4 LYS HE3 . 18531 1 46 . 1 1 4 4 LYS CA C 13 55.0 0.10 . 1 . . . A 4 LYS CA . 18531 1 47 . 1 1 4 4 LYS CB C 13 36.0 0.10 . 1 . . . A 4 LYS CB . 18531 1 48 . 1 1 4 4 LYS CG C 13 25.5 0.10 . 1 . . . A 4 LYS CG . 18531 1 49 . 1 1 4 4 LYS CD C 13 28.2 0.10 . 1 . . . A 4 LYS CD . 18531 1 50 . 1 1 4 4 LYS N N 15 122.5 0.10 . 1 . . . A 4 LYS N . 18531 1 51 . 1 1 5 5 LEU H H 1 8.62 0.04 . 1 . . . A 5 LEU H . 18531 1 52 . 1 1 5 5 LEU HA H 1 4.97 0.04 . 1 . . . A 5 LEU HA . 18531 1 53 . 1 1 5 5 LEU HB2 H 1 0.76 0.04 . 2 . . . A 5 LEU HB2 . 18531 1 54 . 1 1 5 5 LEU HB3 H 1 -1.20 0.04 . 2 . . . A 5 LEU HB3 . 18531 1 55 . 1 1 5 5 LEU HG H 1 0.85 0.04 . 1 . . . A 5 LEU HG . 18531 1 56 . 1 1 5 5 LEU HD11 H 1 0.46 0.04 . 2 . . . A 5 LEU HD11 . 18531 1 57 . 1 1 5 5 LEU HD12 H 1 0.46 0.04 . 2 . . . A 5 LEU HD12 . 18531 1 58 . 1 1 5 5 LEU HD13 H 1 0.46 0.04 . 2 . . . A 5 LEU HD13 . 18531 1 59 . 1 1 5 5 LEU HD21 H 1 0.50 0.04 . 2 . . . A 5 LEU HD21 . 18531 1 60 . 1 1 5 5 LEU HD22 H 1 0.50 0.04 . 2 . . . A 5 LEU HD22 . 18531 1 61 . 1 1 5 5 LEU HD23 H 1 0.50 0.04 . 2 . . . A 5 LEU HD23 . 18531 1 62 . 1 1 5 5 LEU CA C 13 52.8 0.10 . 1 . . . A 5 LEU CA . 18531 1 63 . 1 1 5 5 LEU CB C 13 42.6 0.10 . 1 . . . A 5 LEU CB . 18531 1 64 . 1 1 5 5 LEU CG C 13 27.1 0.10 . 1 . . . A 5 LEU CG . 18531 1 65 . 1 1 5 5 LEU CD1 C 13 24.5 0.10 . 1 . . . A 5 LEU CD1 . 18531 1 66 . 1 1 5 5 LEU CD2 C 13 25.5 0.10 . 1 . . . A 5 LEU CD2 . 18531 1 67 . 1 1 5 5 LEU N N 15 126.4 0.10 . 1 . . . A 5 LEU N . 18531 1 68 . 1 1 6 6 VAL H H 1 9.19 0.04 . 1 . . . A 6 VAL H . 18531 1 69 . 1 1 6 6 VAL HA H 1 4.16 0.04 . 1 . . . A 6 VAL HA . 18531 1 70 . 1 1 6 6 VAL HB H 1 2.06 0.04 . 1 . . . A 6 VAL HB . 18531 1 71 . 1 1 6 6 VAL HG11 H 1 0.83 0.04 . 2 . . . A 6 VAL HG11 . 18531 1 72 . 1 1 6 6 VAL HG12 H 1 0.83 0.04 . 2 . . . A 6 VAL HG12 . 18531 1 73 . 1 1 6 6 VAL HG13 H 1 0.83 0.04 . 2 . . . A 6 VAL HG13 . 18531 1 74 . 1 1 6 6 VAL HG21 H 1 0.82 0.04 . 2 . . . A 6 VAL HG21 . 18531 1 75 . 1 1 6 6 VAL HG22 H 1 0.82 0.04 . 2 . . . A 6 VAL HG22 . 18531 1 76 . 1 1 6 6 VAL HG23 H 1 0.82 0.04 . 2 . . . A 6 VAL HG23 . 18531 1 77 . 1 1 6 6 VAL CA C 13 62.3 0.10 . 1 . . . A 6 VAL CA . 18531 1 78 . 1 1 6 6 VAL CB C 13 32.7 0.10 . 1 . . . A 6 VAL CB . 18531 1 79 . 1 1 6 6 VAL CG1 C 13 21.3 0.10 . 1 . . . A 6 VAL CG1 . 18531 1 80 . 1 1 6 6 VAL CG2 C 13 21.3 0.10 . 1 . . . A 6 VAL CG2 . 18531 1 81 . 1 1 6 6 VAL N N 15 127.0 0.10 . 1 . . . A 6 VAL N . 18531 1 82 . 1 1 7 7 ILE H H 1 8.80 0.04 . 1 . . . A 7 ILE H . 18531 1 83 . 1 1 7 7 ILE HA H 1 4.09 0.04 . 1 . . . A 7 ILE HA . 18531 1 84 . 1 1 7 7 ILE HB H 1 1.53 0.04 . 1 . . . A 7 ILE HB . 18531 1 85 . 1 1 7 7 ILE HG12 H 1 1.31 0.04 . 2 . . . A 7 ILE HG12 . 18531 1 86 . 1 1 7 7 ILE HG13 H 1 0.57 0.04 . 2 . . . A 7 ILE HG13 . 18531 1 87 . 1 1 7 7 ILE HG21 H 1 0.70 0.04 . 1 . . . A 7 ILE HG21 . 18531 1 88 . 1 1 7 7 ILE HG22 H 1 0.70 0.04 . 1 . . . A 7 ILE HG22 . 18531 1 89 . 1 1 7 7 ILE HG23 H 1 0.70 0.04 . 1 . . . A 7 ILE HG23 . 18531 1 90 . 1 1 7 7 ILE HD11 H 1 0.75 0.04 . 1 . . . A 7 ILE HD11 . 18531 1 91 . 1 1 7 7 ILE HD12 H 1 0.75 0.04 . 1 . . . A 7 ILE HD12 . 18531 1 92 . 1 1 7 7 ILE HD13 H 1 0.75 0.04 . 1 . . . A 7 ILE HD13 . 18531 1 93 . 1 1 7 7 ILE CA C 13 60.7 0.10 . 1 . . . A 7 ILE CA . 18531 1 94 . 1 1 7 7 ILE CB C 13 39.0 0.10 . 1 . . . A 7 ILE CB . 18531 1 95 . 1 1 7 7 ILE CG1 C 13 27.7 0.10 . 1 . . . A 7 ILE CG1 . 18531 1 96 . 1 1 7 7 ILE CG2 C 13 18.3 0.10 . 1 . . . A 7 ILE CG2 . 18531 1 97 . 1 1 7 7 ILE CD1 C 13 14.6 0.10 . 1 . . . A 7 ILE CD1 . 18531 1 98 . 1 1 7 7 ILE N N 15 125.4 0.10 . 1 . . . A 7 ILE N . 18531 1 99 . 1 1 8 8 ASN H H 1 8.99 0.04 . 1 . . . A 8 ASN H . 18531 1 100 . 1 1 8 8 ASN HA H 1 5.28 0.04 . 1 . . . A 8 ASN HA . 18531 1 101 . 1 1 8 8 ASN HB2 H 1 2.95 0.04 . 2 . . . A 8 ASN HB2 . 18531 1 102 . 1 1 8 8 ASN HB3 H 1 2.51 0.04 . 2 . . . A 8 ASN HB3 . 18531 1 103 . 1 1 8 8 ASN HD21 H 1 7.20 0.04 . 2 . . . A 8 ASN HD21 . 18531 1 104 . 1 1 8 8 ASN HD22 H 1 6.80 0.04 . 2 . . . A 8 ASN HD22 . 18531 1 105 . 1 1 8 8 ASN CA C 13 50.8 0.10 . 1 . . . A 8 ASN CA . 18531 1 106 . 1 1 8 8 ASN CB C 13 38.1 0.10 . 1 . . . A 8 ASN CB . 18531 1 107 . 1 1 8 8 ASN N N 15 128.9 0.10 . 1 . . . A 8 ASN N . 18531 1 108 . 1 1 9 9 GLY H H 1 7.92 0.04 . 1 . . . A 9 GLY H . 18531 1 109 . 1 1 9 9 GLY HA2 H 1 4.43 0.04 . 2 . . . A 9 GLY HA2 . 18531 1 110 . 1 1 9 9 GLY HA3 H 1 4.06 0.04 . 2 . . . A 9 GLY HA3 . 18531 1 111 . 1 1 9 9 GLY CA C 13 44.7 0.10 . 1 . . . A 9 GLY CA . 18531 1 112 . 1 1 9 9 GLY N N 15 110.2 0.10 . 1 . . . A 9 GLY N . 18531 1 113 . 1 1 10 10 LYS H H 1 9.52 0.04 . 1 . . . A 10 LYS H . 18531 1 114 . 1 1 10 10 LYS HA H 1 4.06 0.04 . 1 . . . A 10 LYS HA . 18531 1 115 . 1 1 10 10 LYS HB2 H 1 1.81 0.04 . 2 . . . A 10 LYS HB2 . 18531 1 116 . 1 1 10 10 LYS HB3 H 1 1.81 0.04 . 2 . . . A 10 LYS HB3 . 18531 1 117 . 1 1 10 10 LYS HG2 H 1 1.46 0.04 . 2 . . . A 10 LYS HG2 . 18531 1 118 . 1 1 10 10 LYS HG3 H 1 1.46 0.04 . 2 . . . A 10 LYS HG3 . 18531 1 119 . 1 1 10 10 LYS HD2 H 1 1.76 0.04 . 2 . . . A 10 LYS HD2 . 18531 1 120 . 1 1 10 10 LYS HD3 H 1 1.46 0.04 . 2 . . . A 10 LYS HD3 . 18531 1 121 . 1 1 10 10 LYS HE2 H 1 2.93 0.04 . 2 . . . A 10 LYS HE2 . 18531 1 122 . 1 1 10 10 LYS HE3 H 1 2.93 0.04 . 2 . . . A 10 LYS HE3 . 18531 1 123 . 1 1 10 10 LYS CA C 13 59.2 0.10 . 1 . . . A 10 LYS CA . 18531 1 124 . 1 1 10 10 LYS CB C 13 32.9 0.10 . 1 . . . A 10 LYS CB . 18531 1 125 . 1 1 10 10 LYS CG C 13 25.6 0.10 . 1 . . . A 10 LYS CG . 18531 1 126 . 1 1 10 10 LYS CD C 13 29.1 0.10 . 1 . . . A 10 LYS CD . 18531 1 127 . 1 1 10 10 LYS N N 15 120.7 0.10 . 1 . . . A 10 LYS N . 18531 1 128 . 1 1 11 11 THR H H 1 8.79 0.04 . 1 . . . A 11 THR H . 18531 1 129 . 1 1 11 11 THR HA H 1 4.36 0.04 . 1 . . . A 11 THR HA . 18531 1 130 . 1 1 11 11 THR HB H 1 4.19 0.04 . 1 . . . A 11 THR HB . 18531 1 131 . 1 1 11 11 THR HG21 H 1 1.12 0.04 . 1 . . . A 11 THR HG21 . 18531 1 132 . 1 1 11 11 THR HG22 H 1 1.12 0.04 . 1 . . . A 11 THR HG22 . 18531 1 133 . 1 1 11 11 THR HG23 H 1 1.12 0.04 . 1 . . . A 11 THR HG23 . 18531 1 134 . 1 1 11 11 THR CA C 13 62.0 0.10 . 1 . . . A 11 THR CA . 18531 1 135 . 1 1 11 11 THR CB C 13 69.8 0.10 . 1 . . . A 11 THR CB . 18531 1 136 . 1 1 11 11 THR CG2 C 13 21.9 0.10 . 1 . . . A 11 THR CG2 . 18531 1 137 . 1 1 11 11 THR N N 15 108.9 0.10 . 1 . . . A 11 THR N . 18531 1 138 . 1 1 12 12 LEU H H 1 7.58 0.04 . 1 . . . A 12 LEU H . 18531 1 139 . 1 1 12 12 LEU HA H 1 4.44 0.04 . 1 . . . A 12 LEU HA . 18531 1 140 . 1 1 12 12 LEU HB2 H 1 1.57 0.04 . 2 . . . A 12 LEU HB2 . 18531 1 141 . 1 1 12 12 LEU HB3 H 1 1.37 0.04 . 2 . . . A 12 LEU HB3 . 18531 1 142 . 1 1 12 12 LEU HG H 1 1.32 0.04 . 1 . . . A 12 LEU HG . 18531 1 143 . 1 1 12 12 LEU HD11 H 1 0.87 0.04 . 2 . . . A 12 LEU HD11 . 18531 1 144 . 1 1 12 12 LEU HD12 H 1 0.87 0.04 . 2 . . . A 12 LEU HD12 . 18531 1 145 . 1 1 12 12 LEU HD13 H 1 0.87 0.04 . 2 . . . A 12 LEU HD13 . 18531 1 146 . 1 1 12 12 LEU HD21 H 1 0.78 0.04 . 2 . . . A 12 LEU HD21 . 18531 1 147 . 1 1 12 12 LEU HD22 H 1 0.78 0.04 . 2 . . . A 12 LEU HD22 . 18531 1 148 . 1 1 12 12 LEU HD23 H 1 0.78 0.04 . 2 . . . A 12 LEU HD23 . 18531 1 149 . 1 1 12 12 LEU CA C 13 55.0 0.10 . 1 . . . A 12 LEU CA . 18531 1 150 . 1 1 12 12 LEU CB C 13 43.3 0.10 . 1 . . . A 12 LEU CB . 18531 1 151 . 1 1 12 12 LEU CG C 13 27.5 0.10 . 1 . . . A 12 LEU CG . 18531 1 152 . 1 1 12 12 LEU CD1 C 13 25.0 0.10 . 1 . . . A 12 LEU CD1 . 18531 1 153 . 1 1 12 12 LEU CD2 C 13 23.7 0.10 . 1 . . . A 12 LEU CD2 . 18531 1 154 . 1 1 12 12 LEU N N 15 125.7 0.10 . 1 . . . A 12 LEU N . 18531 1 155 . 1 1 13 13 LYS H H 1 8.14 0.04 . 1 . . . A 13 LYS H . 18531 1 156 . 1 1 13 13 LYS HA H 1 5.12 0.04 . 1 . . . A 13 LYS HA . 18531 1 157 . 1 1 13 13 LYS HB2 H 1 1.87 0.04 . 2 . . . A 13 LYS HB2 . 18531 1 158 . 1 1 13 13 LYS HB3 H 1 1.72 0.04 . 2 . . . A 13 LYS HB3 . 18531 1 159 . 1 1 13 13 LYS HG2 H 1 1.42 0.04 . 2 . . . A 13 LYS HG2 . 18531 1 160 . 1 1 13 13 LYS HG3 H 1 1.43 0.04 . 2 . . . A 13 LYS HG3 . 18531 1 161 . 1 1 13 13 LYS HD2 H 1 1.75 0.04 . 2 . . . A 13 LYS HD2 . 18531 1 162 . 1 1 13 13 LYS HD3 H 1 1.75 0.04 . 2 . . . A 13 LYS HD3 . 18531 1 163 . 1 1 13 13 LYS HE2 H 1 2.93 0.04 . 2 . . . A 13 LYS HE2 . 18531 1 164 . 1 1 13 13 LYS HE3 H 1 2.93 0.04 . 2 . . . A 13 LYS HE3 . 18531 1 165 . 1 1 13 13 LYS CA C 13 53.9 0.10 . 1 . . . A 13 LYS CA . 18531 1 166 . 1 1 13 13 LYS CB C 13 34.8 0.10 . 1 . . . A 13 LYS CB . 18531 1 167 . 1 1 13 13 LYS CG C 13 25.2 0.10 . 1 . . . A 13 LYS CG . 18531 1 168 . 1 1 13 13 LYS CD C 13 29.2 0.10 . 1 . . . A 13 LYS CD . 18531 1 169 . 1 1 13 13 LYS N N 15 123.5 0.10 . 1 . . . A 13 LYS N . 18531 1 170 . 1 1 14 14 GLY H H 1 8.34 0.04 . 1 . . . A 14 GLY H . 18531 1 171 . 1 1 14 14 GLY HA2 H 1 4.23 0.04 . 2 . . . A 14 GLY HA2 . 18531 1 172 . 1 1 14 14 GLY HA3 H 1 4.14 0.04 . 2 . . . A 14 GLY HA3 . 18531 1 173 . 1 1 14 14 GLY CA C 13 45.2 0.10 . 1 . . . A 14 GLY CA . 18531 1 174 . 1 1 14 14 GLY N N 15 109.1 0.10 . 1 . . . A 14 GLY N . 18531 1 175 . 1 1 15 15 GLU H H 1 8.39 0.04 . 1 . . . A 15 GLU H . 18531 1 176 . 1 1 15 15 GLU HA H 1 5.60 0.04 . 1 . . . A 15 GLU HA . 18531 1 177 . 1 1 15 15 GLU HB2 H 1 2.03 0.04 . 2 . . . A 15 GLU HB2 . 18531 1 178 . 1 1 15 15 GLU HB3 H 1 1.91 0.04 . 2 . . . A 15 GLU HB3 . 18531 1 179 . 1 1 15 15 GLU HG2 H 1 2.15 0.04 . 2 . . . A 15 GLU HG2 . 18531 1 180 . 1 1 15 15 GLU HG3 H 1 2.15 0.04 . 2 . . . A 15 GLU HG3 . 18531 1 181 . 1 1 15 15 GLU CA C 13 54.5 0.10 . 1 . . . A 15 GLU CA . 18531 1 182 . 1 1 15 15 GLU CB C 13 33.8 0.10 . 1 . . . A 15 GLU CB . 18531 1 183 . 1 1 15 15 GLU CG C 13 36.0 0.10 . 1 . . . A 15 GLU CG . 18531 1 184 . 1 1 15 15 GLU N N 15 118.2 0.10 . 1 . . . A 15 GLU N . 18531 1 185 . 1 1 16 16 THR H H 1 8.82 0.04 . 1 . . . A 16 THR H . 18531 1 186 . 1 1 16 16 THR HA H 1 4.73 0.04 . 1 . . . A 16 THR HA . 18531 1 187 . 1 1 16 16 THR HB H 1 3.93 0.04 . 1 . . . A 16 THR HB . 18531 1 188 . 1 1 16 16 THR HG21 H 1 0.46 0.04 . 1 . . . A 16 THR HG21 . 18531 1 189 . 1 1 16 16 THR HG22 H 1 0.46 0.04 . 1 . . . A 16 THR HG22 . 18531 1 190 . 1 1 16 16 THR HG23 H 1 0.46 0.04 . 1 . . . A 16 THR HG23 . 18531 1 191 . 1 1 16 16 THR CA C 13 60.6 0.10 . 1 . . . A 16 THR CA . 18531 1 192 . 1 1 16 16 THR CB C 13 69.5 0.10 . 1 . . . A 16 THR CB . 18531 1 193 . 1 1 16 16 THR CG2 C 13 19.3 0.10 . 1 . . . A 16 THR CG2 . 18531 1 194 . 1 1 16 16 THR N N 15 115.6 0.10 . 1 . . . A 16 THR N . 18531 1 195 . 1 1 17 17 THR H H 1 8.14 0.04 . 1 . . . A 17 THR H . 18531 1 196 . 1 1 17 17 THR HA H 1 5.79 0.04 . 1 . . . A 17 THR HA . 18531 1 197 . 1 1 17 17 THR HB H 1 4.28 0.04 . 1 . . . A 17 THR HB . 18531 1 198 . 1 1 17 17 THR HG21 H 1 1.20 0.04 . 1 . . . A 17 THR HG21 . 18531 1 199 . 1 1 17 17 THR HG22 H 1 1.20 0.04 . 1 . . . A 17 THR HG22 . 18531 1 200 . 1 1 17 17 THR HG23 H 1 1.20 0.04 . 1 . . . A 17 THR HG23 . 18531 1 201 . 1 1 17 17 THR CA C 13 59.8 0.10 . 1 . . . A 17 THR CA . 18531 1 202 . 1 1 17 17 THR CB C 13 73.1 0.10 . 1 . . . A 17 THR CB . 18531 1 203 . 1 1 17 17 THR CG2 C 13 21.4 0.10 . 1 . . . A 17 THR CG2 . 18531 1 204 . 1 1 17 17 THR N N 15 111.8 0.10 . 1 . . . A 17 THR N . 18531 1 205 . 1 1 18 18 THR H H 1 8.93 0.04 . 1 . . . A 18 THR H . 18531 1 206 . 1 1 18 18 THR HA H 1 4.64 0.04 . 1 . . . A 18 THR HA . 18531 1 207 . 1 1 18 18 THR HB H 1 3.78 0.04 . 1 . . . A 18 THR HB . 18531 1 208 . 1 1 18 18 THR HG21 H 1 0.43 0.04 . 1 . . . A 18 THR HG21 . 18531 1 209 . 1 1 18 18 THR HG22 H 1 0.43 0.04 . 1 . . . A 18 THR HG22 . 18531 1 210 . 1 1 18 18 THR HG23 H 1 0.43 0.04 . 1 . . . A 18 THR HG23 . 18531 1 211 . 1 1 18 18 THR CA C 13 61.9 0.10 . 1 . . . A 18 THR CA . 18531 1 212 . 1 1 18 18 THR CB C 13 70.0 0.10 . 1 . . . A 18 THR CB . 18531 1 213 . 1 1 18 18 THR CG2 C 13 19.3 0.10 . 1 . . . A 18 THR CG2 . 18531 1 214 . 1 1 18 18 THR N N 15 115.1 0.10 . 1 . . . A 18 THR N . 18531 1 215 . 1 1 19 19 LYS H H 1 7.95 0.04 . 1 . . . A 19 LYS H . 18531 1 216 . 1 1 19 19 LYS HA H 1 5.33 0.04 . 1 . . . A 19 LYS HA . 18531 1 217 . 1 1 19 19 LYS HB2 H 1 1.72 0.04 . 2 . . . A 19 LYS HB2 . 18531 1 218 . 1 1 19 19 LYS HB3 H 1 1.72 0.04 . 2 . . . A 19 LYS HB3 . 18531 1 219 . 1 1 19 19 LYS HG2 H 1 1.24 0.04 . 2 . . . A 19 LYS HG2 . 18531 1 220 . 1 1 19 19 LYS HG3 H 1 1.47 0.04 . 2 . . . A 19 LYS HG3 . 18531 1 221 . 1 1 19 19 LYS HD2 H 1 1.65 0.04 . 2 . . . A 19 LYS HD2 . 18531 1 222 . 1 1 19 19 LYS HD3 H 1 1.65 0.04 . 2 . . . A 19 LYS HD3 . 18531 1 223 . 1 1 19 19 LYS HE2 H 1 2.93 0.04 . 2 . . . A 19 LYS HE2 . 18531 1 224 . 1 1 19 19 LYS HE3 H 1 2.93 0.04 . 2 . . . A 19 LYS HE3 . 18531 1 225 . 1 1 19 19 LYS CA C 13 55.0 0.10 . 1 . . . A 19 LYS CA . 18531 1 226 . 1 1 19 19 LYS CB C 13 33.8 0.10 . 1 . . . A 19 LYS CB . 18531 1 227 . 1 1 19 19 LYS CG C 13 25.1 0.10 . 1 . . . A 19 LYS CG . 18531 1 228 . 1 1 19 19 LYS CD C 13 29.3 0.10 . 1 . . . A 19 LYS CD . 18531 1 229 . 1 1 19 19 LYS N N 15 124.3 0.10 . 1 . . . A 19 LYS N . 18531 1 230 . 1 1 20 20 ALA H H 1 9.11 0.04 . 1 . . . A 20 ALA H . 18531 1 231 . 1 1 20 20 ALA HA H 1 4.78 0.04 . 1 . . . A 20 ALA HA . 18531 1 232 . 1 1 20 20 ALA HB1 H 1 1.33 0.04 . 1 . . . A 20 ALA HB1 . 18531 1 233 . 1 1 20 20 ALA HB2 H 1 1.33 0.04 . 1 . . . A 20 ALA HB2 . 18531 1 234 . 1 1 20 20 ALA HB3 H 1 1.33 0.04 . 1 . . . A 20 ALA HB3 . 18531 1 235 . 1 1 20 20 ALA CA C 13 50.9 0.10 . 1 . . . A 20 ALA CA . 18531 1 236 . 1 1 20 20 ALA CB C 13 23.8 0.10 . 1 . . . A 20 ALA CB . 18531 1 237 . 1 1 20 20 ALA N N 15 124.6 0.10 . 1 . . . A 20 ALA N . 18531 1 238 . 1 1 21 21 VAL H H 1 8.48 0.04 . 1 . . . A 21 VAL H . 18531 1 239 . 1 1 21 21 VAL HA H 1 4.11 0.04 . 1 . . . A 21 VAL HA . 18531 1 240 . 1 1 21 21 VAL HB H 1 2.18 0.04 . 1 . . . A 21 VAL HB . 18531 1 241 . 1 1 21 21 VAL HG11 H 1 0.97 0.04 . 2 . . . A 21 VAL HG11 . 18531 1 242 . 1 1 21 21 VAL HG12 H 1 0.97 0.04 . 2 . . . A 21 VAL HG12 . 18531 1 243 . 1 1 21 21 VAL HG13 H 1 0.97 0.04 . 2 . . . A 21 VAL HG13 . 18531 1 244 . 1 1 21 21 VAL HG21 H 1 0.97 0.04 . 2 . . . A 21 VAL HG21 . 18531 1 245 . 1 1 21 21 VAL HG22 H 1 0.97 0.04 . 2 . . . A 21 VAL HG22 . 18531 1 246 . 1 1 21 21 VAL HG23 H 1 0.97 0.04 . 2 . . . A 21 VAL HG23 . 18531 1 247 . 1 1 21 21 VAL CA C 13 63.3 0.10 . 1 . . . A 21 VAL CA . 18531 1 248 . 1 1 21 21 VAL CB C 13 32.2 0.10 . 1 . . . A 21 VAL CB . 18531 1 249 . 1 1 21 21 VAL CG1 C 13 20.0 0.10 . 1 . . . A 21 VAL CG1 . 18531 1 250 . 1 1 21 21 VAL CG2 C 13 20.0 0.10 . 1 . . . A 21 VAL CG2 . 18531 1 251 . 1 1 21 21 VAL N N 15 115.3 0.10 . 1 . . . A 21 VAL N . 18531 1 252 . 1 1 22 22 ASP H H 1 7.31 0.04 . 1 . . . A 22 ASP H . 18531 1 253 . 1 1 22 22 ASP HA H 1 4.71 0.04 . 1 . . . A 22 ASP HA . 18531 1 254 . 1 1 22 22 ASP HB2 H 1 2.94 0.04 . 2 . . . A 22 ASP HB2 . 18531 1 255 . 1 1 22 22 ASP HB3 H 1 3.09 0.04 . 2 . . . A 22 ASP HB3 . 18531 1 256 . 1 1 22 22 ASP CA C 13 52.4 0.10 . 1 . . . A 22 ASP CA . 18531 1 257 . 1 1 22 22 ASP CB C 13 42.2 0.10 . 1 . . . A 22 ASP CB . 18531 1 258 . 1 1 22 22 ASP N N 15 115.2 0.10 . 1 . . . A 22 ASP N . 18531 1 259 . 1 1 23 23 ALA H H 1 8.37 0.04 . 1 . . . A 23 ALA H . 18531 1 260 . 1 1 23 23 ALA HA H 1 3.34 0.04 . 1 . . . A 23 ALA HA . 18531 1 261 . 1 1 23 23 ALA HB1 H 1 1.17 0.04 . 1 . . . A 23 ALA HB1 . 18531 1 262 . 1 1 23 23 ALA HB2 H 1 1.17 0.04 . 1 . . . A 23 ALA HB2 . 18531 1 263 . 1 1 23 23 ALA HB3 H 1 1.17 0.04 . 1 . . . A 23 ALA HB3 . 18531 1 264 . 1 1 23 23 ALA CA C 13 54.9 0.10 . 1 . . . A 23 ALA CA . 18531 1 265 . 1 1 23 23 ALA CB C 13 17.5 0.10 . 1 . . . A 23 ALA CB . 18531 1 266 . 1 1 23 23 ALA N N 15 121.0 0.10 . 1 . . . A 23 ALA N . 18531 1 267 . 1 1 24 24 GLU H H 1 8.41 0.04 . 1 . . . A 24 GLU H . 18531 1 268 . 1 1 24 24 GLU HA H 1 3.86 0.04 . 1 . . . A 24 GLU HA . 18531 1 269 . 1 1 24 24 GLU HB2 H 1 1.96 0.04 . 2 . . . A 24 GLU HB2 . 18531 1 270 . 1 1 24 24 GLU HB3 H 1 1.80 0.04 . 2 . . . A 24 GLU HB3 . 18531 1 271 . 1 1 24 24 GLU HG2 H 1 2.18 0.04 . 2 . . . A 24 GLU HG2 . 18531 1 272 . 1 1 24 24 GLU HG3 H 1 2.18 0.04 . 2 . . . A 24 GLU HG3 . 18531 1 273 . 1 1 24 24 GLU CA C 13 59.7 0.10 . 1 . . . A 24 GLU CA . 18531 1 274 . 1 1 24 24 GLU CB C 13 29.1 0.10 . 1 . . . A 24 GLU CB . 18531 1 275 . 1 1 24 24 GLU CG C 13 36.8 0.10 . 1 . . . A 24 GLU CG . 18531 1 276 . 1 1 24 24 GLU N N 15 118.9 0.10 . 1 . . . A 24 GLU N . 18531 1 277 . 1 1 25 25 THR H H 1 8.38 0.04 . 1 . . . A 25 THR H . 18531 1 278 . 1 1 25 25 THR HA H 1 3.67 0.04 . 1 . . . A 25 THR HA . 18531 1 279 . 1 1 25 25 THR HB H 1 4.00 0.04 . 1 . . . A 25 THR HB . 18531 1 280 . 1 1 25 25 THR HG21 H 1 1.23 0.04 . 1 . . . A 25 THR HG21 . 18531 1 281 . 1 1 25 25 THR HG22 H 1 1.23 0.04 . 1 . . . A 25 THR HG22 . 18531 1 282 . 1 1 25 25 THR HG23 H 1 1.23 0.04 . 1 . . . A 25 THR HG23 . 18531 1 283 . 1 1 25 25 THR CA C 13 66.8 0.10 . 1 . . . A 25 THR CA . 18531 1 284 . 1 1 25 25 THR CB C 13 68.0 0.10 . 1 . . . A 25 THR CB . 18531 1 285 . 1 1 25 25 THR CG2 C 13 21.4 0.10 . 1 . . . A 25 THR CG2 . 18531 1 286 . 1 1 25 25 THR N N 15 117.4 0.10 . 1 . . . A 25 THR N . 18531 1 287 . 1 1 26 26 ALA H H 1 7.22 0.04 . 1 . . . A 26 ALA H . 18531 1 288 . 1 1 26 26 ALA HA H 1 3.19 0.04 . 1 . . . A 26 ALA HA . 18531 1 289 . 1 1 26 26 ALA HB1 H 1 0.47 0.04 . 1 . . . A 26 ALA HB1 . 18531 1 290 . 1 1 26 26 ALA HB2 H 1 0.47 0.04 . 1 . . . A 26 ALA HB2 . 18531 1 291 . 1 1 26 26 ALA HB3 H 1 0.47 0.04 . 1 . . . A 26 ALA HB3 . 18531 1 292 . 1 1 26 26 ALA CA C 13 55.0 0.10 . 1 . . . A 26 ALA CA . 18531 1 293 . 1 1 26 26 ALA CB C 13 17.3 0.10 . 1 . . . A 26 ALA CB . 18531 1 294 . 1 1 26 26 ALA N N 15 125.1 0.10 . 1 . . . A 26 ALA N . 18531 1 295 . 1 1 27 27 GLU H H 1 8.37 0.04 . 1 . . . A 27 GLU H . 18531 1 296 . 1 1 27 27 GLU HA H 1 2.59 0.04 . 1 . . . A 27 GLU HA . 18531 1 297 . 1 1 27 27 GLU HB2 H 1 1.84 0.04 . 2 . . . A 27 GLU HB2 . 18531 1 298 . 1 1 27 27 GLU HB3 H 1 1.92 0.04 . 2 . . . A 27 GLU HB3 . 18531 1 299 . 1 1 27 27 GLU HG2 H 1 1.57 0.04 . 2 . . . A 27 GLU HG2 . 18531 1 300 . 1 1 27 27 GLU HG3 H 1 1.57 0.04 . 2 . . . A 27 GLU HG3 . 18531 1 301 . 1 1 27 27 GLU CA C 13 59.7 0.10 . 1 . . . A 27 GLU CA . 18531 1 302 . 1 1 27 27 GLU CB C 13 29.2 0.10 . 1 . . . A 27 GLU CB . 18531 1 303 . 1 1 27 27 GLU CG C 13 35.9 0.10 . 1 . . . A 27 GLU CG . 18531 1 304 . 1 1 27 27 GLU N N 15 117.4 0.10 . 1 . . . A 27 GLU N . 18531 1 305 . 1 1 28 28 LYS H H 1 7.17 0.04 . 1 . . . A 28 LYS H . 18531 1 306 . 1 1 28 28 LYS HA H 1 3.67 0.04 . 1 . . . A 28 LYS HA . 18531 1 307 . 1 1 28 28 LYS HB2 H 1 1.75 0.04 . 2 . . . A 28 LYS HB2 . 18531 1 308 . 1 1 28 28 LYS HB3 H 1 1.75 0.04 . 2 . . . A 28 LYS HB3 . 18531 1 309 . 1 1 28 28 LYS HG2 H 1 1.29 0.04 . 2 . . . A 28 LYS HG2 . 18531 1 310 . 1 1 28 28 LYS HG3 H 1 1.51 0.04 . 2 . . . A 28 LYS HG3 . 18531 1 311 . 1 1 28 28 LYS HD2 H 1 1.57 0.04 . 2 . . . A 28 LYS HD2 . 18531 1 312 . 1 1 28 28 LYS HD3 H 1 1.57 0.04 . 2 . . . A 28 LYS HD3 . 18531 1 313 . 1 1 28 28 LYS HE2 H 1 2.85 0.04 . 2 . . . A 28 LYS HE2 . 18531 1 314 . 1 1 28 28 LYS HE3 H 1 2.85 0.04 . 2 . . . A 28 LYS HE3 . 18531 1 315 . 1 1 28 28 LYS CA C 13 59.6 0.10 . 1 . . . A 28 LYS CA . 18531 1 316 . 1 1 28 28 LYS CB C 13 32.2 0.10 . 1 . . . A 28 LYS CB . 18531 1 317 . 1 1 28 28 LYS CG C 13 25.3 0.10 . 1 . . . A 28 LYS CG . 18531 1 318 . 1 1 28 28 LYS CD C 13 29.1 0.10 . 1 . . . A 28 LYS CD . 18531 1 319 . 1 1 28 28 LYS N N 15 116.3 0.10 . 1 . . . A 28 LYS N . 18531 1 320 . 1 1 29 29 ALA H H 1 7.20 0.04 . 1 . . . A 29 ALA H . 18531 1 321 . 1 1 29 29 ALA HA H 1 4.09 0.04 . 1 . . . A 29 ALA HA . 18531 1 322 . 1 1 29 29 ALA HB1 H 1 1.20 0.04 . 1 . . . A 29 ALA HB1 . 18531 1 323 . 1 1 29 29 ALA HB2 H 1 1.20 0.04 . 1 . . . A 29 ALA HB2 . 18531 1 324 . 1 1 29 29 ALA HB3 H 1 1.20 0.04 . 1 . . . A 29 ALA HB3 . 18531 1 325 . 1 1 29 29 ALA CA C 13 54.7 0.10 . 1 . . . A 29 ALA CA . 18531 1 326 . 1 1 29 29 ALA CB C 13 17.5 0.10 . 1 . . . A 29 ALA CB . 18531 1 327 . 1 1 29 29 ALA N N 15 122.0 0.10 . 1 . . . A 29 ALA N . 18531 1 328 . 1 1 30 30 PHE H H 1 8.61 0.04 . 1 . . . A 30 PHE H . 18531 1 329 . 1 1 30 30 PHE HA H 1 4.78 0.04 . 1 . . . A 30 PHE HA . 18531 1 330 . 1 1 30 30 PHE HB2 H 1 3.34 0.04 . 2 . . . A 30 PHE HB2 . 18531 1 331 . 1 1 30 30 PHE HB3 H 1 2.83 0.04 . 2 . . . A 30 PHE HB3 . 18531 1 332 . 1 1 30 30 PHE HD1 H 1 6.61 0.04 . 1 . . . A 30 PHE HD1 . 18531 1 333 . 1 1 30 30 PHE HD2 H 1 6.64 0.04 . 1 . . . A 30 PHE HD2 . 18531 1 334 . 1 1 30 30 PHE HE1 H 1 7.19 0.04 . 1 . . . A 30 PHE HE1 . 18531 1 335 . 1 1 30 30 PHE HE2 H 1 7.19 0.04 . 1 . . . A 30 PHE HE2 . 18531 1 336 . 1 1 30 30 PHE HZ H 1 7.53 0.04 . 1 . . . A 30 PHE HZ . 18531 1 337 . 1 1 30 30 PHE CA C 13 56.6 0.10 . 1 . . . A 30 PHE CA . 18531 1 338 . 1 1 30 30 PHE CB C 13 37.4 0.10 . 1 . . . A 30 PHE CB . 18531 1 339 . 1 1 30 30 PHE CD1 C 13 131.3 0.10 . 1 . . . A 30 PHE CD1 . 18531 1 340 . 1 1 30 30 PHE CD2 C 13 131.4 0.10 . 1 . . . A 30 PHE CD2 . 18531 1 341 . 1 1 30 30 PHE CE1 C 13 130.6 0.10 . 1 . . . A 30 PHE CE1 . 18531 1 342 . 1 1 30 30 PHE CE2 C 13 130.5 0.10 . 1 . . . A 30 PHE CE2 . 18531 1 343 . 1 1 30 30 PHE CZ C 13 129.1 0.10 . 1 . . . A 30 PHE CZ . 18531 1 344 . 1 1 30 30 PHE N N 15 119.6 0.10 . 1 . . . A 30 PHE N . 18531 1 345 . 1 1 31 31 LYS H H 1 9.03 0.04 . 1 . . . A 31 LYS H . 18531 1 346 . 1 1 31 31 LYS HA H 1 4.09 0.04 . 1 . . . A 31 LYS HA . 18531 1 347 . 1 1 31 31 LYS HB2 H 1 1.53 0.04 . 2 . . . A 31 LYS HB2 . 18531 1 348 . 1 1 31 31 LYS HB3 H 1 1.62 0.04 . 2 . . . A 31 LYS HB3 . 18531 1 349 . 1 1 31 31 LYS HG2 H 1 0.40 0.04 . 2 . . . A 31 LYS HG2 . 18531 1 350 . 1 1 31 31 LYS HG3 H 1 0.73 0.04 . 2 . . . A 31 LYS HG3 . 18531 1 351 . 1 1 31 31 LYS HD2 H 1 1.05 0.04 . 2 . . . A 31 LYS HD2 . 18531 1 352 . 1 1 31 31 LYS HD3 H 1 0.99 0.04 . 2 . . . A 31 LYS HD3 . 18531 1 353 . 1 1 31 31 LYS HE2 H 1 3.69 0.04 . 2 . . . A 31 LYS HE2 . 18531 1 354 . 1 1 31 31 LYS HE3 H 1 3.67 0.04 . 2 . . . A 31 LYS HE3 . 18531 1 355 . 1 1 31 31 LYS CA C 13 59.7 0.10 . 1 . . . A 31 LYS CA . 18531 1 356 . 1 1 31 31 LYS CB C 13 31.6 0.10 . 1 . . . A 31 LYS CB . 18531 1 357 . 1 1 31 31 LYS CG C 13 25.6 0.10 . 1 . . . A 31 LYS CG . 18531 1 358 . 1 1 31 31 LYS CD C 13 28.6 0.10 . 1 . . . A 31 LYS CD . 18531 1 359 . 1 1 31 31 LYS N N 15 122.8 0.10 . 1 . . . A 31 LYS N . 18531 1 360 . 1 1 32 32 GLN H H 1 7.51 0.04 . 1 . . . A 32 GLN H . 18531 1 361 . 1 1 32 32 GLN HA H 1 4.03 0.04 . 1 . . . A 32 GLN HA . 18531 1 362 . 1 1 32 32 GLN HB2 H 1 2.20 0.04 . 2 . . . A 32 GLN HB2 . 18531 1 363 . 1 1 32 32 GLN HB3 H 1 2.20 0.04 . 2 . . . A 32 GLN HB3 . 18531 1 364 . 1 1 32 32 GLN HG2 H 1 2.19 0.04 . 2 . . . A 32 GLN HG2 . 18531 1 365 . 1 1 32 32 GLN HG3 H 1 2.39 0.04 . 2 . . . A 32 GLN HG3 . 18531 1 366 . 1 1 32 32 GLN HE21 H 1 7.96 0.04 . 2 . . . A 32 GLN HE21 . 18531 1 367 . 1 1 32 32 GLN HE22 H 1 6.91 0.04 . 2 . . . A 32 GLN HE22 . 18531 1 368 . 1 1 32 32 GLN CA C 13 58.7 0.10 . 1 . . . A 32 GLN CA . 18531 1 369 . 1 1 32 32 GLN CB C 13 28.1 0.10 . 1 . . . A 32 GLN CB . 18531 1 370 . 1 1 32 32 GLN CG C 13 33.3 0.10 . 1 . . . A 32 GLN CG . 18531 1 371 . 1 1 32 32 GLN N N 15 119.6 0.10 . 1 . . . A 32 GLN N . 18531 1 372 . 1 1 33 33 TYR H H 1 8.08 0.04 . 1 . . . A 33 TYR H . 18531 1 373 . 1 1 33 33 TYR HA H 1 4.25 0.04 . 1 . . . A 33 TYR HA . 18531 1 374 . 1 1 33 33 TYR HB2 H 1 3.29 0.04 . 2 . . . A 33 TYR HB2 . 18531 1 375 . 1 1 33 33 TYR HB3 H 1 3.29 0.04 . 2 . . . A 33 TYR HB3 . 18531 1 376 . 1 1 33 33 TYR HD1 H 1 6.95 0.04 . 1 . . . A 33 TYR HD1 . 18531 1 377 . 1 1 33 33 TYR HD2 H 1 6.94 0.04 . 1 . . . A 33 TYR HD2 . 18531 1 378 . 1 1 33 33 TYR HE1 H 1 6.67 0.04 . 1 . . . A 33 TYR HE1 . 18531 1 379 . 1 1 33 33 TYR HE2 H 1 6.66 0.04 . 1 . . . A 33 TYR HE2 . 18531 1 380 . 1 1 33 33 TYR CA C 13 61.8 0.10 . 1 . . . A 33 TYR CA . 18531 1 381 . 1 1 33 33 TYR CB C 13 38.7 0.10 . 1 . . . A 33 TYR CB . 18531 1 382 . 1 1 33 33 TYR CD1 C 13 132.5 0.10 . 1 . . . A 33 TYR CD1 . 18531 1 383 . 1 1 33 33 TYR CD2 C 13 132.3 0.10 . 1 . . . A 33 TYR CD2 . 18531 1 384 . 1 1 33 33 TYR CE1 C 13 117.8 0.10 . 1 . . . A 33 TYR CE1 . 18531 1 385 . 1 1 33 33 TYR CE2 C 13 117.9 0.10 . 1 . . . A 33 TYR CE2 . 18531 1 386 . 1 1 33 33 TYR N N 15 120.4 0.10 . 1 . . . A 33 TYR N . 18531 1 387 . 1 1 34 34 ALA H H 1 9.21 0.04 . 1 . . . A 34 ALA H . 18531 1 388 . 1 1 34 34 ALA HA H 1 3.78 0.04 . 1 . . . A 34 ALA HA . 18531 1 389 . 1 1 34 34 ALA HB1 H 1 1.82 0.04 . 1 . . . A 34 ALA HB1 . 18531 1 390 . 1 1 34 34 ALA HB2 H 1 1.82 0.04 . 1 . . . A 34 ALA HB2 . 18531 1 391 . 1 1 34 34 ALA HB3 H 1 1.82 0.04 . 1 . . . A 34 ALA HB3 . 18531 1 392 . 1 1 34 34 ALA CA C 13 56.1 0.10 . 1 . . . A 34 ALA CA . 18531 1 393 . 1 1 34 34 ALA CB C 13 17.7 0.10 . 1 . . . A 34 ALA CB . 18531 1 394 . 1 1 34 34 ALA N N 15 122.3 0.10 . 1 . . . A 34 ALA N . 18531 1 395 . 1 1 35 35 ASN H H 1 8.39 0.04 . 1 . . . A 35 ASN H . 18531 1 396 . 1 1 35 35 ASN HA H 1 4.46 0.04 . 1 . . . A 35 ASN HA . 18531 1 397 . 1 1 35 35 ASN HB2 H 1 2.92 0.04 . 2 . . . A 35 ASN HB2 . 18531 1 398 . 1 1 35 35 ASN HB3 H 1 2.92 0.04 . 2 . . . A 35 ASN HB3 . 18531 1 399 . 1 1 35 35 ASN HD21 H 1 7.61 0.04 . 2 . . . A 35 ASN HD21 . 18531 1 400 . 1 1 35 35 ASN HD22 H 1 6.93 0.04 . 2 . . . A 35 ASN HD22 . 18531 1 401 . 1 1 35 35 ASN CA C 13 57.0 0.10 . 1 . . . A 35 ASN CA . 18531 1 402 . 1 1 35 35 ASN CB C 13 39.0 0.10 . 1 . . . A 35 ASN CB . 18531 1 403 . 1 1 35 35 ASN N N 15 117.7 0.10 . 1 . . . A 35 ASN N . 18531 1 404 . 1 1 36 36 ASP H H 1 8.83 0.04 . 1 . . . A 36 ASP H . 18531 1 405 . 1 1 36 36 ASP HA H 1 4.36 0.04 . 1 . . . A 36 ASP HA . 18531 1 406 . 1 1 36 36 ASP HB2 H 1 2.55 0.04 . 2 . . . A 36 ASP HB2 . 18531 1 407 . 1 1 36 36 ASP HB3 H 1 2.71 0.04 . 2 . . . A 36 ASP HB3 . 18531 1 408 . 1 1 36 36 ASP CA C 13 56.7 0.10 . 1 . . . A 36 ASP CA . 18531 1 409 . 1 1 36 36 ASP CB C 13 40.0 0.10 . 1 . . . A 36 ASP CB . 18531 1 410 . 1 1 36 36 ASP N N 15 121.1 0.10 . 1 . . . A 36 ASP N . 18531 1 411 . 1 1 37 37 ASN H H 1 7.39 0.04 . 1 . . . A 37 ASN H . 18531 1 412 . 1 1 37 37 ASN HA H 1 4.61 0.04 . 1 . . . A 37 ASN HA . 18531 1 413 . 1 1 37 37 ASN HB2 H 1 2.68 0.04 . 2 . . . A 37 ASN HB2 . 18531 1 414 . 1 1 37 37 ASN HB3 H 1 2.07 0.04 . 2 . . . A 37 ASN HB3 . 18531 1 415 . 1 1 37 37 ASN HD21 H 1 6.65 0.04 . 2 . . . A 37 ASN HD21 . 18531 1 416 . 1 1 37 37 ASN HD22 H 1 6.39 0.04 . 2 . . . A 37 ASN HD22 . 18531 1 417 . 1 1 37 37 ASN CA C 13 53.7 0.10 . 1 . . . A 37 ASN CA . 18531 1 418 . 1 1 37 37 ASN CB C 13 40.0 0.10 . 1 . . . A 37 ASN CB . 18531 1 419 . 1 1 37 37 ASN N N 15 115.2 0.10 . 1 . . . A 37 ASN N . 18531 1 420 . 1 1 38 38 GLY H H 1 7.80 0.04 . 1 . . . A 38 GLY H . 18531 1 421 . 1 1 38 38 GLY HA2 H 1 3.92 0.04 . 2 . . . A 38 GLY HA2 . 18531 1 422 . 1 1 38 38 GLY HA3 H 1 3.92 0.04 . 2 . . . A 38 GLY HA3 . 18531 1 423 . 1 1 38 38 GLY CA C 13 46.4 0.10 . 1 . . . A 38 GLY CA . 18531 1 424 . 1 1 38 38 GLY N N 15 108.2 0.10 . 1 . . . A 38 GLY N . 18531 1 425 . 1 1 39 39 VAL H H 1 8.12 0.04 . 1 . . . A 39 VAL H . 18531 1 426 . 1 1 39 39 VAL HA H 1 4.14 0.04 . 1 . . . A 39 VAL HA . 18531 1 427 . 1 1 39 39 VAL HB H 1 1.76 0.04 . 1 . . . A 39 VAL HB . 18531 1 428 . 1 1 39 39 VAL HG11 H 1 0.66 0.04 . 2 . . . A 39 VAL HG11 . 18531 1 429 . 1 1 39 39 VAL HG12 H 1 0.66 0.04 . 2 . . . A 39 VAL HG12 . 18531 1 430 . 1 1 39 39 VAL HG13 H 1 0.66 0.04 . 2 . . . A 39 VAL HG13 . 18531 1 431 . 1 1 39 39 VAL HG21 H 1 0.79 0.04 . 2 . . . A 39 VAL HG21 . 18531 1 432 . 1 1 39 39 VAL HG22 H 1 0.79 0.04 . 2 . . . A 39 VAL HG22 . 18531 1 433 . 1 1 39 39 VAL HG23 H 1 0.79 0.04 . 2 . . . A 39 VAL HG23 . 18531 1 434 . 1 1 39 39 VAL CA C 13 61.7 0.10 . 1 . . . A 39 VAL CA . 18531 1 435 . 1 1 39 39 VAL CB C 13 33.3 0.10 . 1 . . . A 39 VAL CB . 18531 1 436 . 1 1 39 39 VAL CG1 C 13 21.4 0.10 . 1 . . . A 39 VAL CG1 . 18531 1 437 . 1 1 39 39 VAL CG2 C 13 21.4 0.10 . 1 . . . A 39 VAL CG2 . 18531 1 438 . 1 1 39 39 VAL N N 15 120.8 0.10 . 1 . . . A 39 VAL N . 18531 1 439 . 1 1 40 40 ASP H H 1 8.77 0.04 . 1 . . . A 40 ASP H . 18531 1 440 . 1 1 40 40 ASP HA H 1 4.89 0.04 . 1 . . . A 40 ASP HA . 18531 1 441 . 1 1 40 40 ASP HB2 H 1 2.75 0.04 . 2 . . . A 40 ASP HB2 . 18531 1 442 . 1 1 40 40 ASP HB3 H 1 2.56 0.04 . 2 . . . A 40 ASP HB3 . 18531 1 443 . 1 1 40 40 ASP CA C 13 52.8 0.10 . 1 . . . A 40 ASP CA . 18531 1 444 . 1 1 40 40 ASP CB C 13 43.1 0.10 . 1 . . . A 40 ASP CB . 18531 1 445 . 1 1 40 40 ASP N N 15 128.0 0.10 . 1 . . . A 40 ASP N . 18531 1 446 . 1 1 41 41 GLY H H 1 7.91 0.04 . 1 . . . A 41 GLY H . 18531 1 447 . 1 1 41 41 GLY HA2 H 1 4.34 0.04 . 2 . . . A 41 GLY HA2 . 18531 1 448 . 1 1 41 41 GLY HA3 H 1 3.54 0.04 . 2 . . . A 41 GLY HA3 . 18531 1 449 . 1 1 41 41 GLY CA C 13 45.4 0.10 . 1 . . . A 41 GLY CA . 18531 1 450 . 1 1 41 41 GLY N N 15 107.1 0.10 . 1 . . . A 41 GLY N . 18531 1 451 . 1 1 42 42 VAL H H 1 8.25 0.04 . 1 . . . A 42 VAL H . 18531 1 452 . 1 1 42 42 VAL HA H 1 4.38 0.04 . 1 . . . A 42 VAL HA . 18531 1 453 . 1 1 42 42 VAL HB H 1 1.95 0.04 . 1 . . . A 42 VAL HB . 18531 1 454 . 1 1 42 42 VAL HG11 H 1 0.98 0.04 . 2 . . . A 42 VAL HG11 . 18531 1 455 . 1 1 42 42 VAL HG12 H 1 0.98 0.04 . 2 . . . A 42 VAL HG12 . 18531 1 456 . 1 1 42 42 VAL HG13 H 1 0.98 0.04 . 2 . . . A 42 VAL HG13 . 18531 1 457 . 1 1 42 42 VAL HG21 H 1 1.04 0.04 . 2 . . . A 42 VAL HG21 . 18531 1 458 . 1 1 42 42 VAL HG22 H 1 1.04 0.04 . 2 . . . A 42 VAL HG22 . 18531 1 459 . 1 1 42 42 VAL HG23 H 1 1.04 0.04 . 2 . . . A 42 VAL HG23 . 18531 1 460 . 1 1 42 42 VAL CA C 13 62.1 0.10 . 1 . . . A 42 VAL CA . 18531 1 461 . 1 1 42 42 VAL CB C 13 33.4 0.10 . 1 . . . A 42 VAL CB . 18531 1 462 . 1 1 42 42 VAL CG1 C 13 21.4 0.10 . 1 . . . A 42 VAL CG1 . 18531 1 463 . 1 1 42 42 VAL CG2 C 13 21.4 0.10 . 1 . . . A 42 VAL CG2 . 18531 1 464 . 1 1 42 42 VAL N N 15 120.3 0.10 . 1 . . . A 42 VAL N . 18531 1 465 . 1 1 43 43 TRP H H 1 9.36 0.04 . 1 . . . A 43 TRP H . 18531 1 466 . 1 1 43 43 TRP HA H 1 5.36 0.04 . 1 . . . A 43 TRP HA . 18531 1 467 . 1 1 43 43 TRP HB2 H 1 3.34 0.04 . 2 . . . A 43 TRP HB2 . 18531 1 468 . 1 1 43 43 TRP HB3 H 1 3.14 0.04 . 2 . . . A 43 TRP HB3 . 18531 1 469 . 1 1 43 43 TRP HD1 H 1 7.16 0.04 . 1 . . . A 43 TRP HD1 . 18531 1 470 . 1 1 43 43 TRP HE1 H 1 10.13 0.04 . 1 . . . A 43 TRP HE1 . 18531 1 471 . 1 1 43 43 TRP HE3 H 1 7.17 0.04 . 1 . . . A 43 TRP HE3 . 18531 1 472 . 1 1 43 43 TRP HZ2 H 1 7.14 0.04 . 1 . . . A 43 TRP HZ2 . 18531 1 473 . 1 1 43 43 TRP HZ3 H 1 6.68 0.04 . 1 . . . A 43 TRP HZ3 . 18531 1 474 . 1 1 43 43 TRP HH2 H 1 6.82 0.04 . 1 . . . A 43 TRP HH2 . 18531 1 475 . 1 1 43 43 TRP CA C 13 57.6 0.10 . 1 . . . A 43 TRP CA . 18531 1 476 . 1 1 43 43 TRP CB C 13 30.2 0.10 . 1 . . . A 43 TRP CB . 18531 1 477 . 1 1 43 43 TRP CD1 C 13 126.2 0.10 . 1 . . . A 43 TRP CD1 . 18531 1 478 . 1 1 43 43 TRP CE3 C 13 120.4 0.10 . 1 . . . A 43 TRP CE3 . 18531 1 479 . 1 1 43 43 TRP CZ2 C 13 114.2 0.10 . 1 . . . A 43 TRP CZ2 . 18531 1 480 . 1 1 43 43 TRP CZ3 C 13 121.6 0.10 . 1 . . . A 43 TRP CZ3 . 18531 1 481 . 1 1 43 43 TRP CH2 C 13 123.8 0.10 . 1 . . . A 43 TRP CH2 . 18531 1 482 . 1 1 43 43 TRP N N 15 130.7 0.10 . 1 . . . A 43 TRP N . 18531 1 483 . 1 1 44 44 THR H H 1 9.40 0.04 . 1 . . . A 44 THR H . 18531 1 484 . 1 1 44 44 THR HA H 1 4.83 0.04 . 1 . . . A 44 THR HA . 18531 1 485 . 1 1 44 44 THR HB H 1 4.26 0.04 . 1 . . . A 44 THR HB . 18531 1 486 . 1 1 44 44 THR HG21 H 1 1.16 0.04 . 1 . . . A 44 THR HG21 . 18531 1 487 . 1 1 44 44 THR HG22 H 1 1.16 0.04 . 1 . . . A 44 THR HG22 . 18531 1 488 . 1 1 44 44 THR HG23 H 1 1.16 0.04 . 1 . . . A 44 THR HG23 . 18531 1 489 . 1 1 44 44 THR CA C 13 60.3 0.10 . 1 . . . A 44 THR CA . 18531 1 490 . 1 1 44 44 THR CB C 13 72.1 0.10 . 1 . . . A 44 THR CB . 18531 1 491 . 1 1 44 44 THR CG2 C 13 22.4 0.10 . 1 . . . A 44 THR CG2 . 18531 1 492 . 1 1 44 44 THR N N 15 114.5 0.10 . 1 . . . A 44 THR N . 18531 1 493 . 1 1 45 45 TYR H H 1 8.58 0.04 . 1 . . . A 45 TYR H . 18531 1 494 . 1 1 45 45 TYR HA H 1 4.97 0.04 . 1 . . . A 45 TYR HA . 18531 1 495 . 1 1 45 45 TYR HB2 H 1 2.49 0.04 . 2 . . . A 45 TYR HB2 . 18531 1 496 . 1 1 45 45 TYR HB3 H 1 2.88 0.04 . 2 . . . A 45 TYR HB3 . 18531 1 497 . 1 1 45 45 TYR HD1 H 1 5.89 0.04 . 1 . . . A 45 TYR HD1 . 18531 1 498 . 1 1 45 45 TYR HD2 H 1 5.89 0.04 . 1 . . . A 45 TYR HD2 . 18531 1 499 . 1 1 45 45 TYR HE1 H 1 6.31 0.04 . 1 . . . A 45 TYR HE1 . 18531 1 500 . 1 1 45 45 TYR HE2 H 1 6.31 0.04 . 1 . . . A 45 TYR HE2 . 18531 1 501 . 1 1 45 45 TYR CA C 13 57.0 0.10 . 1 . . . A 45 TYR CA . 18531 1 502 . 1 1 45 45 TYR CB C 13 41.6 0.10 . 1 . . . A 45 TYR CB . 18531 1 503 . 1 1 45 45 TYR CD1 C 13 132.3 0.10 . 1 . . . A 45 TYR CD1 . 18531 1 504 . 1 1 45 45 TYR CD2 C 13 132.5 0.10 . 1 . . . A 45 TYR CD2 . 18531 1 505 . 1 1 45 45 TYR CE1 C 13 117.9 0.10 . 1 . . . A 45 TYR CE1 . 18531 1 506 . 1 1 45 45 TYR CE2 C 13 117.8 0.10 . 1 . . . A 45 TYR CE2 . 18531 1 507 . 1 1 45 45 TYR N N 15 120.1 0.10 . 1 . . . A 45 TYR N . 18531 1 508 . 1 1 46 46 ASP H H 1 7.58 0.04 . 1 . . . A 46 ASP H . 18531 1 509 . 1 1 46 46 ASP HA H 1 4.58 0.04 . 1 . . . A 46 ASP HA . 18531 1 510 . 1 1 46 46 ASP HB2 H 1 2.58 0.04 . 2 . . . A 46 ASP HB2 . 18531 1 511 . 1 1 46 46 ASP HB3 H 1 2.25 0.04 . 2 . . . A 46 ASP HB3 . 18531 1 512 . 1 1 46 46 ASP CA C 13 51.9 0.10 . 1 . . . A 46 ASP CA . 18531 1 513 . 1 1 46 46 ASP CB C 13 43.1 0.10 . 1 . . . A 46 ASP CB . 18531 1 514 . 1 1 46 46 ASP N N 15 128.3 0.10 . 1 . . . A 46 ASP N . 18531 1 515 . 1 1 47 47 ASP H H 1 8.59 0.04 . 1 . . . A 47 ASP H . 18531 1 516 . 1 1 47 47 ASP HA H 1 4.11 0.04 . 1 . . . A 47 ASP HA . 18531 1 517 . 1 1 47 47 ASP HB2 H 1 2.50 0.04 . 2 . . . A 47 ASP HB2 . 18531 1 518 . 1 1 47 47 ASP HB3 H 1 2.82 0.04 . 2 . . . A 47 ASP HB3 . 18531 1 519 . 1 1 47 47 ASP CA C 13 56.5 0.10 . 1 . . . A 47 ASP CA . 18531 1 520 . 1 1 47 47 ASP CB C 13 42.1 0.10 . 1 . . . A 47 ASP CB . 18531 1 521 . 1 1 47 47 ASP N N 15 124.8 0.10 . 1 . . . A 47 ASP N . 18531 1 522 . 1 1 48 48 ALA H H 1 8.34 0.04 . 1 . . . A 48 ALA H . 18531 1 523 . 1 1 48 48 ALA HA H 1 4.09 0.04 . 1 . . . A 48 ALA HA . 18531 1 524 . 1 1 48 48 ALA HB1 H 1 1.49 0.04 . 1 . . . A 48 ALA HB1 . 18531 1 525 . 1 1 48 48 ALA HB2 H 1 1.49 0.04 . 1 . . . A 48 ALA HB2 . 18531 1 526 . 1 1 48 48 ALA HB3 H 1 1.49 0.04 . 1 . . . A 48 ALA HB3 . 18531 1 527 . 1 1 48 48 ALA CA C 13 55.0 0.10 . 1 . . . A 48 ALA CA . 18531 1 528 . 1 1 48 48 ALA CB C 13 18.3 0.10 . 1 . . . A 48 ALA CB . 18531 1 529 . 1 1 48 48 ALA N N 15 119.7 0.10 . 1 . . . A 48 ALA N . 18531 1 530 . 1 1 49 49 THR H H 1 7.00 0.04 . 1 . . . A 49 THR H . 18531 1 531 . 1 1 49 49 THR HA H 1 4.39 0.04 . 1 . . . A 49 THR HA . 18531 1 532 . 1 1 49 49 THR HB H 1 4.39 0.04 . 1 . . . A 49 THR HB . 18531 1 533 . 1 1 49 49 THR HG21 H 1 1.06 0.04 . 1 . . . A 49 THR HG21 . 18531 1 534 . 1 1 49 49 THR HG22 H 1 1.06 0.04 . 1 . . . A 49 THR HG22 . 18531 1 535 . 1 1 49 49 THR HG23 H 1 1.06 0.04 . 1 . . . A 49 THR HG23 . 18531 1 536 . 1 1 49 49 THR CA C 13 60.2 0.10 . 1 . . . A 49 THR CA . 18531 1 537 . 1 1 49 49 THR CB C 13 70.0 0.10 . 1 . . . A 49 THR CB . 18531 1 538 . 1 1 49 49 THR CG2 C 13 21.4 0.10 . 1 . . . A 49 THR CG2 . 18531 1 539 . 1 1 49 49 THR N N 15 103.2 0.10 . 1 . . . A 49 THR N . 18531 1 540 . 1 1 50 50 LYS H H 1 7.86 0.04 . 1 . . . A 50 LYS H . 18531 1 541 . 1 1 50 50 LYS HA H 1 4.19 0.04 . 1 . . . A 50 LYS HA . 18531 1 542 . 1 1 50 50 LYS HB2 H 1 2.01 0.04 . 2 . . . A 50 LYS HB2 . 18531 1 543 . 1 1 50 50 LYS HB3 H 1 2.01 0.04 . 2 . . . A 50 LYS HB3 . 18531 1 544 . 1 1 50 50 LYS HG2 H 1 1.24 0.04 . 2 . . . A 50 LYS HG2 . 18531 1 545 . 1 1 50 50 LYS HG3 H 1 1.40 0.04 . 2 . . . A 50 LYS HG3 . 18531 1 546 . 1 1 50 50 LYS HD2 H 1 1.74 0.04 . 2 . . . A 50 LYS HD2 . 18531 1 547 . 1 1 50 50 LYS HD3 H 1 1.41 0.04 . 2 . . . A 50 LYS HD3 . 18531 1 548 . 1 1 50 50 LYS HE2 H 1 2.93 0.04 . 2 . . . A 50 LYS HE2 . 18531 1 549 . 1 1 50 50 LYS HE3 H 1 2.93 0.04 . 2 . . . A 50 LYS HE3 . 18531 1 550 . 1 1 50 50 LYS CA C 13 56.6 0.10 . 1 . . . A 50 LYS CA . 18531 1 551 . 1 1 50 50 LYS CB C 13 28.6 0.10 . 1 . . . A 50 LYS CB . 18531 1 552 . 1 1 50 50 LYS CG C 13 24.9 0.10 . 1 . . . A 50 LYS CG . 18531 1 553 . 1 1 50 50 LYS CD C 13 28.8 0.10 . 1 . . . A 50 LYS CD . 18531 1 554 . 1 1 50 50 LYS N N 15 123.1 0.10 . 1 . . . A 50 LYS N . 18531 1 555 . 1 1 51 51 THR H H 1 7.39 0.04 . 1 . . . A 51 THR H . 18531 1 556 . 1 1 51 51 THR HA H 1 5.49 0.04 . 1 . . . A 51 THR HA . 18531 1 557 . 1 1 51 51 THR HB H 1 3.75 0.04 . 1 . . . A 51 THR HB . 18531 1 558 . 1 1 51 51 THR HG21 H 1 0.96 0.04 . 1 . . . A 51 THR HG21 . 18531 1 559 . 1 1 51 51 THR HG22 H 1 0.96 0.04 . 1 . . . A 51 THR HG22 . 18531 1 560 . 1 1 51 51 THR HG23 H 1 0.96 0.04 . 1 . . . A 51 THR HG23 . 18531 1 561 . 1 1 51 51 THR CA C 13 62.3 0.10 . 1 . . . A 51 THR CA . 18531 1 562 . 1 1 51 51 THR CB C 13 72.1 0.10 . 1 . . . A 51 THR CB . 18531 1 563 . 1 1 51 51 THR CG2 C 13 20.9 0.10 . 1 . . . A 51 THR CG2 . 18531 1 564 . 1 1 51 51 THR N N 15 111.2 0.10 . 1 . . . A 51 THR N . 18531 1 565 . 1 1 52 52 PHE H H 1 10.39 0.04 . 1 . . . A 52 PHE H . 18531 1 566 . 1 1 52 52 PHE HA H 1 5.63 0.04 . 1 . . . A 52 PHE HA . 18531 1 567 . 1 1 52 52 PHE HB2 H 1 3.21 0.04 . 2 . . . A 52 PHE HB2 . 18531 1 568 . 1 1 52 52 PHE HB3 H 1 3.21 0.04 . 2 . . . A 52 PHE HB3 . 18531 1 569 . 1 1 52 52 PHE HD1 H 1 6.61 0.04 . 1 . . . A 52 PHE HD1 . 18531 1 570 . 1 1 52 52 PHE HD2 H 1 6.62 0.04 . 1 . . . A 52 PHE HD2 . 18531 1 571 . 1 1 52 52 PHE HE1 H 1 7.07 0.04 . 1 . . . A 52 PHE HE1 . 18531 1 572 . 1 1 52 52 PHE HE2 H 1 7.07 0.04 . 1 . . . A 52 PHE HE2 . 18531 1 573 . 1 1 52 52 PHE HZ H 1 7.09 0.04 . 1 . . . A 52 PHE HZ . 18531 1 574 . 1 1 52 52 PHE CA C 13 57.3 0.10 . 1 . . . A 52 PHE CA . 18531 1 575 . 1 1 52 52 PHE CB C 13 42.6 0.10 . 1 . . . A 52 PHE CB . 18531 1 576 . 1 1 52 52 PHE CD1 C 13 131.3 0.10 . 1 . . . A 52 PHE CD1 . 18531 1 577 . 1 1 52 52 PHE CD2 C 13 131.4 0.10 . 1 . . . A 52 PHE CD2 . 18531 1 578 . 1 1 52 52 PHE CE1 C 13 130.6 0.10 . 1 . . . A 52 PHE CE1 . 18531 1 579 . 1 1 52 52 PHE CE2 C 13 130.5 0.10 . 1 . . . A 52 PHE CE2 . 18531 1 580 . 1 1 52 52 PHE CZ C 13 129.1 0.10 . 1 . . . A 52 PHE CZ . 18531 1 581 . 1 1 52 52 PHE N N 15 131.0 0.10 . 1 . . . A 52 PHE N . 18531 1 582 . 1 1 53 53 THR H H 1 9.18 0.04 . 1 . . . A 53 THR H . 18531 1 583 . 1 1 53 53 THR HA H 1 5.27 0.04 . 1 . . . A 53 THR HA . 18531 1 584 . 1 1 53 53 THR HB H 1 3.80 0.04 . 1 . . . A 53 THR HB . 18531 1 585 . 1 1 53 53 THR HG21 H 1 0.93 0.04 . 1 . . . A 53 THR HG21 . 18531 1 586 . 1 1 53 53 THR HG22 H 1 0.93 0.04 . 1 . . . A 53 THR HG22 . 18531 1 587 . 1 1 53 53 THR HG23 H 1 0.93 0.04 . 1 . . . A 53 THR HG23 . 18531 1 588 . 1 1 53 53 THR CA C 13 61.2 0.10 . 1 . . . A 53 THR CA . 18531 1 589 . 1 1 53 53 THR CB C 13 71.0 0.10 . 1 . . . A 53 THR CB . 18531 1 590 . 1 1 53 53 THR CG2 C 13 20.4 0.10 . 1 . . . A 53 THR CG2 . 18531 1 591 . 1 1 53 53 THR N N 15 117.4 0.10 . 1 . . . A 53 THR N . 18531 1 592 . 1 1 54 54 VAL H H 1 8.28 0.04 . 1 . . . A 54 VAL H . 18531 1 593 . 1 1 54 54 VAL HA H 1 4.46 0.04 . 1 . . . A 54 VAL HA . 18531 1 594 . 1 1 54 54 VAL HB H 1 -0.37 0.04 . 1 . . . A 54 VAL HB . 18531 1 595 . 1 1 54 54 VAL HG11 H 1 0.35 0.04 . 2 . . . A 54 VAL HG11 . 18531 1 596 . 1 1 54 54 VAL HG12 H 1 0.35 0.04 . 2 . . . A 54 VAL HG12 . 18531 1 597 . 1 1 54 54 VAL HG13 H 1 0.35 0.04 . 2 . . . A 54 VAL HG13 . 18531 1 598 . 1 1 54 54 VAL HG21 H 1 -0.35 0.04 . 2 . . . A 54 VAL HG21 . 18531 1 599 . 1 1 54 54 VAL HG22 H 1 -0.35 0.04 . 2 . . . A 54 VAL HG22 . 18531 1 600 . 1 1 54 54 VAL HG23 H 1 -0.35 0.04 . 2 . . . A 54 VAL HG23 . 18531 1 601 . 1 1 54 54 VAL CA C 13 58.1 0.10 . 1 . . . A 54 VAL CA . 18531 1 602 . 1 1 54 54 VAL CB C 13 32.3 0.10 . 1 . . . A 54 VAL CB . 18531 1 603 . 1 1 54 54 VAL CG1 C 13 20.3 0.10 . 1 . . . A 54 VAL CG1 . 18531 1 604 . 1 1 54 54 VAL CG2 C 13 21.0 0.10 . 1 . . . A 54 VAL CG2 . 18531 1 605 . 1 1 54 54 VAL N N 15 123.0 0.10 . 1 . . . A 54 VAL N . 18531 1 606 . 1 1 55 55 THR H H 1 8.32 0.04 . 1 . . . A 55 THR H . 18531 1 607 . 1 1 55 55 THR HA H 1 4.70 0.04 . 1 . . . A 55 THR HA . 18531 1 608 . 1 1 55 55 THR HB H 1 3.79 0.04 . 1 . . . A 55 THR HB . 18531 1 609 . 1 1 55 55 THR HG21 H 1 1.23 0.04 . 1 . . . A 55 THR HG21 . 18531 1 610 . 1 1 55 55 THR HG22 H 1 1.23 0.04 . 1 . . . A 55 THR HG22 . 18531 1 611 . 1 1 55 55 THR HG23 H 1 1.23 0.04 . 1 . . . A 55 THR HG23 . 18531 1 612 . 1 1 55 55 THR CA C 13 61.2 0.10 . 1 . . . A 55 THR CA . 18531 1 613 . 1 1 55 55 THR CB C 13 70.7 0.10 . 1 . . . A 55 THR CB . 18531 1 614 . 1 1 55 55 THR CG2 C 13 21.4 0.10 . 1 . . . A 55 THR CG2 . 18531 1 615 . 1 1 55 55 THR N N 15 123.9 0.10 . 1 . . . A 55 THR N . 18531 1 616 . 1 1 56 56 GLU H H 1 7.90 0.04 . 1 . . . A 56 GLU H . 18531 1 617 . 1 1 56 56 GLU HA H 1 4.29 0.04 . 1 . . . A 56 GLU HA . 18531 1 618 . 1 1 56 56 GLU HB2 H 1 2.15 0.04 . 2 . . . A 56 GLU HB2 . 18531 1 619 . 1 1 56 56 GLU HB3 H 1 1.95 0.04 . 2 . . . A 56 GLU HB3 . 18531 1 620 . 1 1 56 56 GLU HG2 H 1 2.29 0.04 . 2 . . . A 56 GLU HG2 . 18531 1 621 . 1 1 56 56 GLU HG3 H 1 2.29 0.04 . 2 . . . A 56 GLU HG3 . 18531 1 622 . 1 1 56 56 GLU CA C 13 58.2 0.10 . 1 . . . A 56 GLU CA . 18531 1 623 . 1 1 56 56 GLU CB C 13 32.8 0.10 . 1 . . . A 56 GLU CB . 18531 1 624 . 1 1 56 56 GLU CG C 13 37.4 0.10 . 1 . . . A 56 GLU CG . 18531 1 625 . 1 1 56 56 GLU N N 15 133.4 0.10 . 1 . . . A 56 GLU N . 18531 1 stop_ save_