data_15537 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15537 _Entry.Title ; Solution NMR structures of two designed proteins with 88% sequence identity but different fold and function ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-25 _Entry.Accession_date 2007-10-25 _Entry.Last_release_date 2008-11-03 _Entry.Original_release_date 2008-11-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Gb88 protein' _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 Yanan He . . . 15537 2 Yihong Chen . . . 15537 3 Patrick Alexander . . . 15537 4 Philip Bryan . . . 15537 5 John Orban . . . 15537 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 . 'not applicable' 'not applicable' . 15537 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID evolution . 15537 folding . 15537 NMR . 15537 'protein design' . 15537 'protein structure' . 15537 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15537 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 247 15537 '15N chemical shifts' 57 15537 '1H chemical shifts' 367 15537 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 . . 2008-11-03 2007-10-25 original author . 15537 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JWU 'BMRB Entry Tracking System' 15537 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15537 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18796611 _Citation.Full_citation . _Citation.Title 'NMR structures of two designed proteins with high sequence identity but different fold and function' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 105 _Citation.Journal_issue 38 _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 14412 _Citation.Page_last 14417 _Citation.Year 2008 _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 Yanan He . . . 15537 1 2 Yihong Chen . . . 15537 1 3 Patrick Alexander . . . 15537 1 4 Philip Bryan . N. . 15537 1 5 John Orban . . . 15537 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID evolution 15537 1 folding 15537 1 nmr 15537 1 'protein design' 15537 1 'protein structure' 15537 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15537 _Assembly.ID 1 _Assembly.Name Gb88 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Gb88 1 $Gb88 A . yes native no no . . . 15537 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Gb88 _Entity.Sf_category entity _Entity.Sf_framecode Gb88 _Entity.Entry_ID 15537 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Gb88 _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 ; TTYKLILNLKQAKEEAIKEL VDAATAEKYFKLYANAKTVE GVWTYKDETKTFTVTE ; _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 6317.434 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2JWU . "Solution Nmr Structures Of Two Designed Proteins With 88% Sequence Identity But Different Fold And Function" . . . . . 100.00 56 100.00 100.00 1.10e-28 . . . . 15537 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 . THR . 15537 1 2 . THR . 15537 1 3 . TYR . 15537 1 4 . LYS . 15537 1 5 . LEU . 15537 1 6 . ILE . 15537 1 7 . LEU . 15537 1 8 . ASN . 15537 1 9 . LEU . 15537 1 10 . LYS . 15537 1 11 . GLN . 15537 1 12 . ALA . 15537 1 13 . LYS . 15537 1 14 . GLU . 15537 1 15 . GLU . 15537 1 16 . ALA . 15537 1 17 . ILE . 15537 1 18 . LYS . 15537 1 19 . GLU . 15537 1 20 . LEU . 15537 1 21 . VAL . 15537 1 22 . ASP . 15537 1 23 . ALA . 15537 1 24 . ALA . 15537 1 25 . THR . 15537 1 26 . ALA . 15537 1 27 . GLU . 15537 1 28 . LYS . 15537 1 29 . TYR . 15537 1 30 . PHE . 15537 1 31 . LYS . 15537 1 32 . LEU . 15537 1 33 . TYR . 15537 1 34 . ALA . 15537 1 35 . ASN . 15537 1 36 . ALA . 15537 1 37 . LYS . 15537 1 38 . THR . 15537 1 39 . VAL . 15537 1 40 . GLU . 15537 1 41 . GLY . 15537 1 42 . VAL . 15537 1 43 . TRP . 15537 1 44 . THR . 15537 1 45 . TYR . 15537 1 46 . LYS . 15537 1 47 . ASP . 15537 1 48 . GLU . 15537 1 49 . THR . 15537 1 50 . LYS . 15537 1 51 . THR . 15537 1 52 . PHE . 15537 1 53 . THR . 15537 1 54 . VAL . 15537 1 55 . THR . 15537 1 56 . GLU . 15537 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 . THR 1 1 15537 1 . THR 2 2 15537 1 . TYR 3 3 15537 1 . LYS 4 4 15537 1 . LEU 5 5 15537 1 . ILE 6 6 15537 1 . LEU 7 7 15537 1 . ASN 8 8 15537 1 . LEU 9 9 15537 1 . LYS 10 10 15537 1 . GLN 11 11 15537 1 . ALA 12 12 15537 1 . LYS 13 13 15537 1 . GLU 14 14 15537 1 . GLU 15 15 15537 1 . ALA 16 16 15537 1 . ILE 17 17 15537 1 . LYS 18 18 15537 1 . GLU 19 19 15537 1 . LEU 20 20 15537 1 . VAL 21 21 15537 1 . ASP 22 22 15537 1 . ALA 23 23 15537 1 . ALA 24 24 15537 1 . THR 25 25 15537 1 . ALA 26 26 15537 1 . GLU 27 27 15537 1 . LYS 28 28 15537 1 . TYR 29 29 15537 1 . PHE 30 30 15537 1 . LYS 31 31 15537 1 . LEU 32 32 15537 1 . TYR 33 33 15537 1 . ALA 34 34 15537 1 . ASN 35 35 15537 1 . ALA 36 36 15537 1 . LYS 37 37 15537 1 . THR 38 38 15537 1 . VAL 39 39 15537 1 . GLU 40 40 15537 1 . GLY 41 41 15537 1 . VAL 42 42 15537 1 . TRP 43 43 15537 1 . THR 44 44 15537 1 . TYR 45 45 15537 1 . LYS 46 46 15537 1 . ASP 47 47 15537 1 . GLU 48 48 15537 1 . THR 49 49 15537 1 . LYS 50 50 15537 1 . THR 51 51 15537 1 . PHE 52 52 15537 1 . THR 53 53 15537 1 . VAL 54 54 15537 1 . THR 55 55 15537 1 . GLU 56 56 15537 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 15537 _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 $Gb88 . . 'not applicable' . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15537 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 15537 _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 $Gb88 . 'over expression in E. Coli' 'not applicable' . . . not applicable . . . . . . . . . . . . . . . . . . . . . . . 15537 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Gb88_sample _Sample.Sf_category sample _Sample.Sf_framecode Gb88_sample _Sample.Entry_ID 15537 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2~0.4 mM Gb88 protein + pH7 50 mM sodium phosphate + 50 mM sodium chloride + 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Gb88 '[U-100% 13C; U-100% 15N]' . . 1 $Gb88 . . . 0.2 0.4 mM . . . . 15537 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15537 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15537 1 4 H20 'natural abundance' . . . . . . 90 . . % . . . . 15537 1 5 D2O . . . . . . . 10 . . % . . . . 15537 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 15537 _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' 50 1 mM 15537 1 pH 7 0.1 pH 15537 1 pressure 1 . atm 15537 1 temperature 295 0.1 K 15537 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15537 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details 'simulated annealing' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15537 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15537 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15537 _Software.ID 2 _Software.Name xwinnmr _Software.Version 2.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15537 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15537 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15537 _Software.ID 3 _Software.Name NMRPipe _Software.Version n/a _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15537 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15537 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15537 _Software.ID 4 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15537 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15537 4 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 15537 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with a z-axis gradient triple-resonance cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 15537 _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 DRX . 600 'with a z-axis gradient triple-resonance cryoprobe' . . 15537 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 15537 _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 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 2 '3D HNCACB' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 7 '3D HNCO' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 9 '3D 1H-13C NOESY(aliphatic)' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 1 10 '3D 1H-13C NOESY(aromatic)' no . . . . . . . . . . 1 $Gb88_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15537 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 15537 _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 . indirect 0.251449530 . . . . . . . . . 15537 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15537 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15537 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 15537 _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 '2D 1H-15N HSQC' . . . 15537 1 2 '3D HNCACB' . . . 15537 1 3 '3D CBCA(CO)NH' . . . 15537 1 4 '3D HBHA(CO)NH' . . . 15537 1 5 '3D H(CCO)NH' . . . 15537 1 6 '3D C(CO)NH' . . . 15537 1 7 '3D HNCO' . . . 15537 1 8 '3D 1H-15N NOESY' . . . 15537 1 9 '3D 1H-13C NOESY(aliphatic)' . . . 15537 1 10 '3D 1H-13C NOESY(aromatic)' . . . 15537 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 THR H H 1 8.792 0.05 . 1 . . . . 1 THR HN . 15537 1 2 . 1 1 1 1 THR HA H 1 4.224 0.059 . 1 . . . . 1 THR HA . 15537 1 3 . 1 1 1 1 THR HB H 1 3.854 0.05 . 1 . . . . 1 THR HB . 15537 1 4 . 1 1 1 1 THR HG21 H 1 1.056 0.012 . 1 . . . . 1 THR HG2 . 15537 1 5 . 1 1 1 1 THR HG22 H 1 1.056 0.012 . 1 . . . . 1 THR HG2 . 15537 1 6 . 1 1 1 1 THR HG23 H 1 1.056 0.012 . 1 . . . . 1 THR HG2 . 15537 1 7 . 1 1 1 1 THR CA C 13 63.748 0.5 . 1 . . . . 1 THR CA . 15537 1 8 . 1 1 1 1 THR CB C 13 68.568 0.5 . 1 . . . . 1 THR CB . 15537 1 9 . 1 1 1 1 THR CG2 C 13 22.79 0.5 . 1 . . . . 1 THR CG2 . 15537 1 10 . 1 1 2 2 THR H H 1 8.719 0.025 . 1 . . . . 2 THR HN . 15537 1 11 . 1 1 2 2 THR HA H 1 4.251 0.042 . 1 . . . . 2 THR HA . 15537 1 12 . 1 1 2 2 THR HB H 1 3.854 0.05 . 1 . . . . 2 THR HB . 15537 1 13 . 1 1 2 2 THR HG21 H 1 1.042 0.016 . 1 . . . . 2 THR HG2 . 15537 1 14 . 1 1 2 2 THR HG22 H 1 1.042 0.016 . 1 . . . . 2 THR HG2 . 15537 1 15 . 1 1 2 2 THR HG23 H 1 1.042 0.016 . 1 . . . . 2 THR HG2 . 15537 1 16 . 1 1 2 2 THR C C 13 172.951 0.5 . 1 . . . . 2 THR C . 15537 1 17 . 1 1 2 2 THR CA C 13 63.748 0.017 . 1 . . . . 2 THR CA . 15537 1 18 . 1 1 2 2 THR CB C 13 68.568 0.036 . 1 . . . . 2 THR CB . 15537 1 19 . 1 1 2 2 THR CG2 C 13 22.79 0.5 . 1 . . . . 2 THR CG2 . 15537 1 20 . 1 1 2 2 THR N N 15 123.894 0.5 . 1 . . . . 2 THR N . 15537 1 21 . 1 1 3 3 TYR H H 1 8.841 0.043 . 1 . . . . 3 TYR HN . 15537 1 22 . 1 1 3 3 TYR HA H 1 5.289 0.024 . 1 . . . . 3 TYR HA . 15537 1 23 . 1 1 3 3 TYR HB2 H 1 3.381 0.038 . 2 . . . . 3 TYR HB2 . 15537 1 24 . 1 1 3 3 TYR HB3 H 1 2.967 0.049 . 2 . . . . 3 TYR HB3 . 15537 1 25 . 1 1 3 3 TYR HD1 H 1 7.137 0.048 . 1 . . . . 3 TYR HD1 . 15537 1 26 . 1 1 3 3 TYR HD2 H 1 7.137 0.048 . 1 . . . . 3 TYR HD2 . 15537 1 27 . 1 1 3 3 TYR HE1 H 1 6.597 0.042 . 1 . . . . 3 TYR HE1 . 15537 1 28 . 1 1 3 3 TYR HE2 H 1 6.597 0.042 . 1 . . . . 3 TYR HE2 . 15537 1 29 . 1 1 3 3 TYR C C 13 173.975 0.5 . 1 . . . . 3 TYR C . 15537 1 30 . 1 1 3 3 TYR CA C 13 57.85 0.049 . 1 . . . . 3 TYR CA . 15537 1 31 . 1 1 3 3 TYR CB C 13 43.043 0.013 . 1 . . . . 3 TYR CB . 15537 1 32 . 1 1 3 3 TYR CD1 C 13 133.102 0.5 . 1 . . . . 3 TYR CD# . 15537 1 33 . 1 1 3 3 TYR CD2 C 13 133.102 0.5 . 1 . . . . 3 TYR CD# . 15537 1 34 . 1 1 3 3 TYR CE1 C 13 117.552 0.5 . 1 . . . . 3 TYR CE# . 15537 1 35 . 1 1 3 3 TYR CE2 C 13 117.552 0.5 . 1 . . . . 3 TYR CE# . 15537 1 36 . 1 1 3 3 TYR N N 15 127.37 0.008 . 1 . . . . 3 TYR N . 15537 1 37 . 1 1 4 4 LYS H H 1 8.791 0.035 . 1 . . . . 4 LYS HN . 15537 1 38 . 1 1 4 4 LYS HA H 1 5.344 0.027 . 1 . . . . 4 LYS HA . 15537 1 39 . 1 1 4 4 LYS HB2 H 1 1.879 0.003 . 2 . . . . 4 LYS HB2 . 15537 1 40 . 1 1 4 4 LYS HB3 H 1 1.724 0.037 . 2 . . . . 4 LYS HB3 . 15537 1 41 . 1 1 4 4 LYS HG2 H 1 1.32 0.042 . 1 . . . . 4 LYS HG2 . 15537 1 42 . 1 1 4 4 LYS HG3 H 1 1.32 0.042 . 1 . . . . 4 LYS HG3 . 15537 1 43 . 1 1 4 4 LYS C C 13 173.055 0.5 . 1 . . . . 4 LYS C . 15537 1 44 . 1 1 4 4 LYS CA C 13 54.537 0.5 . 1 . . . . 4 LYS CA . 15537 1 45 . 1 1 4 4 LYS CB C 13 35.881 0.015 . 1 . . . . 4 LYS CB . 15537 1 46 . 1 1 4 4 LYS CE C 13 42.066 0.5 . 1 . . . . 4 LYS CE . 15537 1 47 . 1 1 4 4 LYS CG C 13 25.249 0.5 . 1 . . . . 4 LYS CG . 15537 1 48 . 1 1 4 4 LYS N N 15 121.038 0.02 . 1 . . . . 4 LYS N . 15537 1 49 . 1 1 5 5 LEU H H 1 9.005 0.026 . 1 . . . . 5 LEU HN . 15537 1 50 . 1 1 5 5 LEU HA H 1 4.889 0.054 . 1 . . . . 5 LEU HA . 15537 1 51 . 1 1 5 5 LEU HB2 H 1 0.881 0.044 . 2 . . . . 5 LEU HB2 . 15537 1 52 . 1 1 5 5 LEU HB3 H 1 -0.816 0.042 . 2 . . . . 5 LEU HB3 . 15537 1 53 . 1 1 5 5 LEU HD11 H 1 0.284 0.007 . 2 . . . . 5 LEU HD1 . 15537 1 54 . 1 1 5 5 LEU HD12 H 1 0.284 0.007 . 2 . . . . 5 LEU HD1 . 15537 1 55 . 1 1 5 5 LEU HD13 H 1 0.284 0.007 . 2 . . . . 5 LEU HD1 . 15537 1 56 . 1 1 5 5 LEU HD21 H 1 0.387 0.044 . 2 . . . . 5 LEU HD2 . 15537 1 57 . 1 1 5 5 LEU HD22 H 1 0.387 0.044 . 2 . . . . 5 LEU HD2 . 15537 1 58 . 1 1 5 5 LEU HD23 H 1 0.387 0.044 . 2 . . . . 5 LEU HD2 . 15537 1 59 . 1 1 5 5 LEU HG H 1 0.555 0.05 . 1 . . . . 5 LEU HG . 15537 1 60 . 1 1 5 5 LEU C C 13 174.789 0.5 . 1 . . . . 5 LEU C . 15537 1 61 . 1 1 5 5 LEU CA C 13 52.566 0.061 . 1 . . . . 5 LEU CA . 15537 1 62 . 1 1 5 5 LEU CB C 13 44.174 0.055 . 1 . . . . 5 LEU CB . 15537 1 63 . 1 1 5 5 LEU CD2 C 13 23.929 0.057 . 1 . . . . 5 LEU CD2 . 15537 1 64 . 1 1 5 5 LEU CG C 13 26.303 0.5 . 1 . . . . 5 LEU CG . 15537 1 65 . 1 1 5 5 LEU N N 15 126.547 0.018 . 1 . . . . 5 LEU N . 15537 1 66 . 1 1 6 6 ILE H H 1 9.104 0.025 . 1 . . . . 6 ILE HN . 15537 1 67 . 1 1 6 6 ILE HA H 1 4.97 0.041 . 1 . . . . 6 ILE HA . 15537 1 68 . 1 1 6 6 ILE HB H 1 2.423 0.026 . 1 . . . . 6 ILE HB . 15537 1 69 . 1 1 6 6 ILE HG12 H 1 0.87 0.059 . 1 . . . . 6 ILE HG12 . 15537 1 70 . 1 1 6 6 ILE HG13 H 1 0.87 0.059 . 1 . . . . 6 ILE HG13 . 15537 1 71 . 1 1 6 6 ILE C C 13 174.69 0.5 . 1 . . . . 6 ILE C . 15537 1 72 . 1 1 6 6 ILE CA C 13 60.313 0.024 . 1 . . . . 6 ILE CA . 15537 1 73 . 1 1 6 6 ILE CB C 13 38.652 0.055 . 1 . . . . 6 ILE CB . 15537 1 74 . 1 1 6 6 ILE CG1 C 13 26.976 0.5 . 1 . . . . 6 ILE CG1 . 15537 1 75 . 1 1 6 6 ILE CG2 C 13 16.951 0.5 . 1 . . . . 6 ILE CG2 . 15537 1 76 . 1 1 6 6 ILE N N 15 126.502 0.023 . 1 . . . . 6 ILE N . 15537 1 77 . 1 1 7 7 LEU H H 1 8.907 0.033 . 1 . . . . 7 LEU HN . 15537 1 78 . 1 1 7 7 LEU HA H 1 4.452 0.029 . 1 . . . . 7 LEU HA . 15537 1 79 . 1 1 7 7 LEU HB2 H 1 1.676 0.034 . 2 . . . . 7 LEU HB2 . 15537 1 80 . 1 1 7 7 LEU HB3 H 1 1.123 0.049 . 2 . . . . 7 LEU HB3 . 15537 1 81 . 1 1 7 7 LEU HD11 H 1 0.731 0.02 . 2 . . . . 7 LEU HD1 . 15537 1 82 . 1 1 7 7 LEU HD12 H 1 0.731 0.02 . 2 . . . . 7 LEU HD1 . 15537 1 83 . 1 1 7 7 LEU HD13 H 1 0.731 0.02 . 2 . . . . 7 LEU HD1 . 15537 1 84 . 1 1 7 7 LEU HD21 H 1 0.707 0.05 . 2 . . . . 7 LEU HD2 . 15537 1 85 . 1 1 7 7 LEU HD22 H 1 0.707 0.05 . 2 . . . . 7 LEU HD2 . 15537 1 86 . 1 1 7 7 LEU HD23 H 1 0.707 0.05 . 2 . . . . 7 LEU HD2 . 15537 1 87 . 1 1 7 7 LEU HG H 1 0.61 0.012 . 1 . . . . 7 LEU HG . 15537 1 88 . 1 1 7 7 LEU C C 13 174.573 0.5 . 1 . . . . 7 LEU C . 15537 1 89 . 1 1 7 7 LEU CA C 13 54.01 0.5 . 1 . . . . 7 LEU CA . 15537 1 90 . 1 1 7 7 LEU CB C 13 41.072 0.5 . 1 . . . . 7 LEU CB . 15537 1 91 . 1 1 7 7 LEU CD1 C 13 25.366 0.5 . 1 . . . . 7 LEU CD1 . 15537 1 92 . 1 1 7 7 LEU CG C 13 26.245 0.5 . 1 . . . . 7 LEU CG . 15537 1 93 . 1 1 7 7 LEU N N 15 126.037 0.165 . 1 . . . . 7 LEU N . 15537 1 94 . 1 1 8 8 ASN H H 1 8.941 0.039 . 1 . . . . 8 ASN HN . 15537 1 95 . 1 1 8 8 ASN HA H 1 4.943 0.018 . 1 . . . . 8 ASN HA . 15537 1 96 . 1 1 8 8 ASN HB2 H 1 2.753 0.046 . 2 . . . . 8 ASN HB2 . 15537 1 97 . 1 1 8 8 ASN HB3 H 1 2.455 0.043 . 2 . . . . 8 ASN HB3 . 15537 1 98 . 1 1 8 8 ASN HD21 H 1 6.977 0.024 . 2 . . . . 8 ASN HD21 . 15537 1 99 . 1 1 8 8 ASN HD22 H 1 6.714 0.027 . 2 . . . . 8 ASN HD22 . 15537 1 100 . 1 1 8 8 ASN C C 13 174.323 0.5 . 1 . . . . 8 ASN C . 15537 1 101 . 1 1 8 8 ASN CA C 13 51.785 0.5 . 1 . . . . 8 ASN CA . 15537 1 102 . 1 1 8 8 ASN CB C 13 38.008 0.028 . 1 . . . . 8 ASN CB . 15537 1 103 . 1 1 8 8 ASN N N 15 125.436 0.5 . 1 . . . . 8 ASN N . 15537 1 104 . 1 1 8 8 ASN ND2 N 15 111.414 0.034 . 1 . . . . 8 ASN ND2 . 15537 1 105 . 1 1 9 9 LEU H H 1 7.636 0.027 . 1 . . . . 9 LEU HN . 15537 1 106 . 1 1 9 9 LEU HA H 1 4.548 0.05 . 1 . . . . 9 LEU HA . 15537 1 107 . 1 1 9 9 LEU HB2 H 1 1.936 0.004 . 2 . . . . 9 LEU HB2 . 15537 1 108 . 1 1 9 9 LEU HB3 H 1 1.79 0.042 . 2 . . . . 9 LEU HB3 . 15537 1 109 . 1 1 9 9 LEU HD11 H 1 0.715 0.05 . 2 . . . . 9 LEU HD1 . 15537 1 110 . 1 1 9 9 LEU HD12 H 1 0.715 0.05 . 2 . . . . 9 LEU HD1 . 15537 1 111 . 1 1 9 9 LEU HD13 H 1 0.715 0.05 . 2 . . . . 9 LEU HD1 . 15537 1 112 . 1 1 9 9 LEU HG H 1 1.521 0.04 . 1 . . . . 9 LEU HG . 15537 1 113 . 1 1 9 9 LEU C C 13 177.23 0.5 . 1 . . . . 9 LEU C . 15537 1 114 . 1 1 9 9 LEU CA C 13 53.502 0.019 . 1 . . . . 9 LEU CA . 15537 1 115 . 1 1 9 9 LEU CB C 13 41.569 0.036 . 1 . . . . 9 LEU CB . 15537 1 116 . 1 1 9 9 LEU CD1 C 13 22.878 0.5 . 1 . . . . 9 LEU CD1 . 15537 1 117 . 1 1 9 9 LEU CG C 13 26.303 0.5 . 1 . . . . 9 LEU CG . 15537 1 118 . 1 1 9 9 LEU N N 15 121.638 0.05 . 1 . . . . 9 LEU N . 15537 1 119 . 1 1 10 10 LYS H H 1 9.138 0.025 . 1 . . . . 10 LYS HN . 15537 1 120 . 1 1 10 10 LYS HA H 1 3.964 0.052 . 1 . . . . 10 LYS HA . 15537 1 121 . 1 1 10 10 LYS HB2 H 1 1.733 0.001 . 1 . . . . 10 LYS HB2 . 15537 1 122 . 1 1 10 10 LYS HB3 H 1 1.733 0.001 . 1 . . . . 10 LYS HB3 . 15537 1 123 . 1 1 10 10 LYS HE2 H 1 3.02 0.05 . 1 . . . . 10 LYS HE2 . 15537 1 124 . 1 1 10 10 LYS HE3 H 1 3.02 0.05 . 1 . . . . 10 LYS HE3 . 15537 1 125 . 1 1 10 10 LYS HG2 H 1 1.457 0.018 . 1 . . . . 10 LYS HG2 . 15537 1 126 . 1 1 10 10 LYS HG3 H 1 1.457 0.018 . 1 . . . . 10 LYS HG3 . 15537 1 127 . 1 1 10 10 LYS C C 13 179.119 0.5 . 1 . . . . 10 LYS C . 15537 1 128 . 1 1 10 10 LYS CA C 13 59.786 0.018 . 1 . . . . 10 LYS CA . 15537 1 129 . 1 1 10 10 LYS CB C 13 31.825 0.002 . 1 . . . . 10 LYS CB . 15537 1 130 . 1 1 10 10 LYS CD C 13 28.85 0.5 . 1 . . . . 10 LYS CD . 15537 1 131 . 1 1 10 10 LYS CE C 13 41.598 0.5 . 1 . . . . 10 LYS CE . 15537 1 132 . 1 1 10 10 LYS CG C 13 24.986 0.5 . 1 . . . . 10 LYS CG . 15537 1 133 . 1 1 10 10 LYS N N 15 120.948 0.03 . 1 . . . . 10 LYS N . 15537 1 134 . 1 1 11 11 GLN H H 1 8.432 0.022 . 1 . . . . 11 GLN HN . 15537 1 135 . 1 1 11 11 GLN HA H 1 4.325 0.048 . 1 . . . . 11 GLN HA . 15537 1 136 . 1 1 11 11 GLN HB2 H 1 2.259 0.05 . 1 . . . . 11 GLN HB2 . 15537 1 137 . 1 1 11 11 GLN HB3 H 1 2.259 0.05 . 1 . . . . 11 GLN HB3 . 15537 1 138 . 1 1 11 11 GLN HG2 H 1 1.822 0.025 . 1 . . . . 11 GLN HG2 . 15537 1 139 . 1 1 11 11 GLN HG3 H 1 1.822 0.025 . 1 . . . . 11 GLN HG3 . 15537 1 140 . 1 1 11 11 GLN C C 13 175.294 0.5 . 1 . . . . 11 GLN C . 15537 1 141 . 1 1 11 11 GLN CA C 13 55.903 0.055 . 1 . . . . 11 GLN CA . 15537 1 142 . 1 1 11 11 GLN CB C 13 29.207 0.028 . 1 . . . . 11 GLN CB . 15537 1 143 . 1 1 11 11 GLN CG C 13 33.884 0.5 . 1 . . . . 11 GLN CG . 15537 1 144 . 1 1 11 11 GLN N N 15 113.252 0.02 . 1 . . . . 11 GLN N . 15537 1 145 . 1 1 12 12 ALA H H 1 7.079 0.025 . 1 . . . . 12 ALA HN . 15537 1 146 . 1 1 12 12 ALA HA H 1 4.318 0.039 . 1 . . . . 12 ALA HA . 15537 1 147 . 1 1 12 12 ALA HB1 H 1 1.264 0.032 . 1 . . . . 12 ALA HB . 15537 1 148 . 1 1 12 12 ALA HB2 H 1 1.264 0.032 . 1 . . . . 12 ALA HB . 15537 1 149 . 1 1 12 12 ALA HB3 H 1 1.264 0.032 . 1 . . . . 12 ALA HB . 15537 1 150 . 1 1 12 12 ALA C C 13 174.19 0.5 . 1 . . . . 12 ALA C . 15537 1 151 . 1 1 12 12 ALA CA C 13 52.507 0.036 . 1 . . . . 12 ALA CA . 15537 1 152 . 1 1 12 12 ALA CB C 13 21.479 0.043 . 1 . . . . 12 ALA CB . 15537 1 153 . 1 1 12 12 ALA N N 15 120.435 0.043 . 1 . . . . 12 ALA N . 15537 1 154 . 1 1 13 13 LYS H H 1 8.156 0.021 . 1 . . . . 13 LYS HN . 15537 1 155 . 1 1 13 13 LYS HA H 1 5.197 0.026 . 1 . . . . 13 LYS HA . 15537 1 156 . 1 1 13 13 LYS HB2 H 1 1.669 0.053 . 1 . . . . 13 LYS HB2 . 15537 1 157 . 1 1 13 13 LYS HB3 H 1 1.669 0.053 . 1 . . . . 13 LYS HB3 . 15537 1 158 . 1 1 13 13 LYS HE2 H 1 2.903 0.05 . 1 . . . . 13 LYS HE2 . 15537 1 159 . 1 1 13 13 LYS HE3 H 1 2.903 0.05 . 1 . . . . 13 LYS HE3 . 15537 1 160 . 1 1 13 13 LYS HG2 H 1 1.353 0.049 . 1 . . . . 13 LYS HG2 . 15537 1 161 . 1 1 13 13 LYS HG3 H 1 1.353 0.049 . 1 . . . . 13 LYS HG3 . 15537 1 162 . 1 1 13 13 LYS C C 13 176.127 0.5 . 1 . . . . 13 LYS C . 15537 1 163 . 1 1 13 13 LYS CA C 13 55.036 0.072 . 1 . . . . 13 LYS CA . 15537 1 164 . 1 1 13 13 LYS CB C 13 33.89 0.039 . 1 . . . . 13 LYS CB . 15537 1 165 . 1 1 13 13 LYS CD C 13 29.084 0.5 . 1 . . . . 13 LYS CD . 15537 1 166 . 1 1 13 13 LYS CE C 13 42.081 0.5 . 1 . . . . 13 LYS CE . 15537 1 167 . 1 1 13 13 LYS CG C 13 24.459 0.5 . 1 . . . . 13 LYS CG . 15537 1 168 . 1 1 13 13 LYS N N 15 120.644 0.009 . 1 . . . . 13 LYS N . 15537 1 169 . 1 1 14 14 GLU H H 1 8.545 0.04 . 1 . . . . 14 GLU HN . 15537 1 170 . 1 1 14 14 GLU HA H 1 4.629 0.04 . 1 . . . . 14 GLU HA . 15537 1 171 . 1 1 14 14 GLU HB2 H 1 2.091 0.007 . 1 . . . . 14 GLU HB2 . 15537 1 172 . 1 1 14 14 GLU HB3 H 1 2.091 0.007 . 1 . . . . 14 GLU HB3 . 15537 1 173 . 1 1 14 14 GLU HG2 H 1 2.158 0.003 . 1 . . . . 14 GLU HG2 . 15537 1 174 . 1 1 14 14 GLU HG3 H 1 2.158 0.003 . 1 . . . . 14 GLU HG3 . 15537 1 175 . 1 1 14 14 GLU C C 13 173.875 0.5 . 1 . . . . 14 GLU C . 15537 1 176 . 1 1 14 14 GLU CA C 13 54.68 0.03 . 1 . . . . 14 GLU CA . 15537 1 177 . 1 1 14 14 GLU CB C 13 34.319 0.132 . 1 . . . . 14 GLU CB . 15537 1 178 . 1 1 14 14 GLU CG C 13 36.607 0.5 . 1 . . . . 14 GLU CG . 15537 1 179 . 1 1 14 14 GLU N N 15 123.133 0.02 . 1 . . . . 14 GLU N . 15537 1 180 . 1 1 15 15 GLU H H 1 8.532 0.016 . 1 . . . . 15 GLU HN . 15537 1 181 . 1 1 15 15 GLU HA H 1 5.465 0.039 . 1 . . . . 15 GLU HA . 15537 1 182 . 1 1 15 15 GLU HB2 H 1 1.908 0.055 . 1 . . . . 15 GLU HB2 . 15537 1 183 . 1 1 15 15 GLU HB3 H 1 1.908 0.055 . 1 . . . . 15 GLU HB3 . 15537 1 184 . 1 1 15 15 GLU HG2 H 1 2.038 0.032 . 1 . . . . 15 GLU HG2 . 15537 1 185 . 1 1 15 15 GLU HG3 H 1 2.038 0.032 . 1 . . . . 15 GLU HG3 . 15537 1 186 . 1 1 15 15 GLU C C 13 175.284 0.5 . 1 . . . . 15 GLU C . 15537 1 187 . 1 1 15 15 GLU CG C 13 36.46 0.5 . 1 . . . . 15 GLU CG . 15537 1 188 . 1 1 15 15 GLU N N 15 120.437 0.05 . 1 . . . . 15 GLU N . 15537 1 189 . 1 1 16 16 ALA H H 1 9.161 0.018 . 1 . . . . 16 ALA HN . 15537 1 190 . 1 1 16 16 ALA HA H 1 4.731 0.027 . 1 . . . . 16 ALA HA . 15537 1 191 . 1 1 16 16 ALA HB1 H 1 1.128 0.026 . 1 . . . . 16 ALA HB . 15537 1 192 . 1 1 16 16 ALA HB2 H 1 1.128 0.026 . 1 . . . . 16 ALA HB . 15537 1 193 . 1 1 16 16 ALA HB3 H 1 1.128 0.026 . 1 . . . . 16 ALA HB . 15537 1 194 . 1 1 16 16 ALA C C 13 174.936 0.5 . 1 . . . . 16 ALA C . 15537 1 195 . 1 1 16 16 ALA CA C 13 51.278 0.028 . 1 . . . . 16 ALA CA . 15537 1 196 . 1 1 16 16 ALA CB C 13 22.037 0.06 . 1 . . . . 16 ALA CB . 15537 1 197 . 1 1 16 16 ALA N N 15 126.588 0.016 . 1 . . . . 16 ALA N . 15537 1 198 . 1 1 17 17 ILE H H 1 8.387 0.025 . 1 . . . . 17 ILE HN . 15537 1 199 . 1 1 17 17 ILE HA H 1 5.325 0.055 . 1 . . . . 17 ILE HA . 15537 1 200 . 1 1 17 17 ILE HB H 1 1.957 0.009 . 1 . . . . 17 ILE HB . 15537 1 201 . 1 1 17 17 ILE HD11 H 1 0.812 0.043 . 1 . . . . 17 ILE HD1 . 15537 1 202 . 1 1 17 17 ILE HD12 H 1 0.812 0.043 . 1 . . . . 17 ILE HD1 . 15537 1 203 . 1 1 17 17 ILE HD13 H 1 0.812 0.043 . 1 . . . . 17 ILE HD1 . 15537 1 204 . 1 1 17 17 ILE HG12 H 1 1.655 0.012 . 1 . . . . 17 ILE HG12 . 15537 1 205 . 1 1 17 17 ILE HG13 H 1 1.655 0.012 . 1 . . . . 17 ILE HG13 . 15537 1 206 . 1 1 17 17 ILE C C 13 176.066 0.5 . 1 . . . . 17 ILE C . 15537 1 207 . 1 1 17 17 ILE CD1 C 13 13.219 0.5 . 1 . . . . 17 ILE CD1 . 15537 1 208 . 1 1 17 17 ILE CG1 C 13 27.328 0.5 . 1 . . . . 17 ILE CG1 . 15537 1 209 . 1 1 17 17 ILE CG2 C 13 17.961 0.5 . 1 . . . . 17 ILE CG2 . 15537 1 210 . 1 1 17 17 ILE N N 15 117.62 0.037 . 1 . . . . 17 ILE N . 15537 1 211 . 1 1 18 18 LYS H H 1 9.152 0.018 . 1 . . . . 18 LYS HN . 15537 1 212 . 1 1 18 18 LYS HA H 1 4.385 0.051 . 1 . . . . 18 LYS HA . 15537 1 213 . 1 1 18 18 LYS HB2 H 1 1.366 0.048 . 2 . . . . 18 LYS HB2 . 15537 1 214 . 1 1 18 18 LYS HB3 H 1 1.274 0.02 . 2 . . . . 18 LYS HB3 . 15537 1 215 . 1 1 18 18 LYS HD2 H 1 0.861 0.051 . 1 . . . . 18 LYS HD2 . 15537 1 216 . 1 1 18 18 LYS HD3 H 1 0.861 0.051 . 1 . . . . 18 LYS HD3 . 15537 1 217 . 1 1 18 18 LYS HE2 H 1 2.991 0.05 . 1 . . . . 18 LYS HE2 . 15537 1 218 . 1 1 18 18 LYS HE3 H 1 2.991 0.05 . 1 . . . . 18 LYS HE3 . 15537 1 219 . 1 1 18 18 LYS HG2 H 1 1.318 0.043 . 1 . . . . 18 LYS HG2 . 15537 1 220 . 1 1 18 18 LYS HG3 H 1 1.318 0.043 . 1 . . . . 18 LYS HG3 . 15537 1 221 . 1 1 18 18 LYS C C 13 173.587 0.5 . 1 . . . . 18 LYS C . 15537 1 222 . 1 1 18 18 LYS CA C 13 55.084 0.045 . 1 . . . . 18 LYS CA . 15537 1 223 . 1 1 18 18 LYS CB C 13 36.862 0.027 . 1 . . . . 18 LYS CB . 15537 1 224 . 1 1 18 18 LYS CD C 13 27.957 0.5 . 1 . . . . 18 LYS CD . 15537 1 225 . 1 1 18 18 LYS CE C 13 42.593 0.5 . 1 . . . . 18 LYS CE . 15537 1 226 . 1 1 18 18 LYS CG C 13 24.546 0.062 . 1 . . . . 18 LYS CG . 15537 1 227 . 1 1 18 18 LYS N N 15 125.563 0.014 . 1 . . . . 18 LYS N . 15537 1 228 . 1 1 19 19 GLU H H 1 8.337 0.035 . 1 . . . . 19 GLU HN . 15537 1 229 . 1 1 19 19 GLU HA H 1 4.907 0.046 . 1 . . . . 19 GLU HA . 15537 1 230 . 1 1 19 19 GLU HB2 H 1 1.849 0.026 . 1 . . . . 19 GLU HB2 . 15537 1 231 . 1 1 19 19 GLU HB3 H 1 1.849 0.026 . 1 . . . . 19 GLU HB3 . 15537 1 232 . 1 1 19 19 GLU HG2 H 1 2.093 0.009 . 1 . . . . 19 GLU HG2 . 15537 1 233 . 1 1 19 19 GLU HG3 H 1 2.093 0.009 . 1 . . . . 19 GLU HG3 . 15537 1 234 . 1 1 19 19 GLU C C 13 175.687 0.5 . 1 . . . . 19 GLU C . 15537 1 235 . 1 1 19 19 GLU CA C 13 55.679 0.029 . 1 . . . . 19 GLU CA . 15537 1 236 . 1 1 19 19 GLU CB C 13 29.158 0.018 . 1 . . . . 19 GLU CB . 15537 1 237 . 1 1 19 19 GLU CG C 13 35.465 0.5 . 1 . . . . 19 GLU CG . 15537 1 238 . 1 1 19 19 GLU N N 15 127.836 0.022 . 1 . . . . 19 GLU N . 15537 1 239 . 1 1 20 20 LEU H H 1 8.71 0.031 . 1 . . . . 20 LEU HN . 15537 1 240 . 1 1 20 20 LEU HA H 1 4.798 0.037 . 1 . . . . 20 LEU HA . 15537 1 241 . 1 1 20 20 LEU HB2 H 1 1.46 0.019 . 2 . . . . 20 LEU HB2 . 15537 1 242 . 1 1 20 20 LEU HB3 H 1 1.35 0.027 . 2 . . . . 20 LEU HB3 . 15537 1 243 . 1 1 20 20 LEU HD11 H 1 0.34 0.022 . 2 . . . . 20 LEU HD1 . 15537 1 244 . 1 1 20 20 LEU HD12 H 1 0.34 0.022 . 2 . . . . 20 LEU HD1 . 15537 1 245 . 1 1 20 20 LEU HD13 H 1 0.34 0.022 . 2 . . . . 20 LEU HD1 . 15537 1 246 . 1 1 20 20 LEU HG H 1 1.408 0.05 . 1 . . . . 20 LEU HG . 15537 1 247 . 1 1 20 20 LEU C C 13 177.829 0.5 . 1 . . . . 20 LEU C . 15537 1 248 . 1 1 20 20 LEU CA C 13 53.519 0.203 . 1 . . . . 20 LEU CA . 15537 1 249 . 1 1 20 20 LEU CB C 13 47.902 0.081 . 1 . . . . 20 LEU CB . 15537 1 250 . 1 1 20 20 LEU CD1 C 13 23.793 0.5 . 1 . . . . 20 LEU CD1 . 15537 1 251 . 1 1 20 20 LEU CG C 13 23.332 0.5 . 1 . . . . 20 LEU CG . 15537 1 252 . 1 1 20 20 LEU N N 15 127.24 0.002 . 1 . . . . 20 LEU N . 15537 1 253 . 1 1 21 21 VAL H H 1 8.236 0.021 . 1 . . . . 21 VAL HN . 15537 1 254 . 1 1 21 21 VAL HA H 1 3.947 0.003 . 1 . . . . 21 VAL HA . 15537 1 255 . 1 1 21 21 VAL HB H 1 2.057 0.055 . 1 . . . . 21 VAL HB . 15537 1 256 . 1 1 21 21 VAL HG11 H 1 0.909 0.052 . 2 . . . . 21 VAL HG1 . 15537 1 257 . 1 1 21 21 VAL HG12 H 1 0.909 0.052 . 2 . . . . 21 VAL HG1 . 15537 1 258 . 1 1 21 21 VAL HG13 H 1 0.909 0.052 . 2 . . . . 21 VAL HG1 . 15537 1 259 . 1 1 21 21 VAL C C 13 175.301 0.5 . 1 . . . . 21 VAL C . 15537 1 260 . 1 1 21 21 VAL CA C 13 64.879 0.1 . 1 . . . . 21 VAL CA . 15537 1 261 . 1 1 21 21 VAL CB C 13 32.29 0.5 . 1 . . . . 21 VAL CB . 15537 1 262 . 1 1 21 21 VAL CG1 C 13 20.127 0.5 . 1 . . . . 21 VAL CG1 . 15537 1 263 . 1 1 21 21 VAL N N 15 116.513 0.099 . 1 . . . . 21 VAL N . 15537 1 264 . 1 1 22 22 ASP H H 1 7.071 0.032 . 1 . . . . 22 ASP HN . 15537 1 265 . 1 1 22 22 ASP HA H 1 4.028 0.027 . 1 . . . . 22 ASP HA . 15537 1 266 . 1 1 22 22 ASP HB2 H 1 3.564 0.027 . 2 . . . . 22 ASP HB2 . 15537 1 267 . 1 1 22 22 ASP HB3 H 1 2.972 0.039 . 2 . . . . 22 ASP HB3 . 15537 1 268 . 1 1 22 22 ASP C C 13 172.221 0.5 . 1 . . . . 22 ASP C . 15537 1 269 . 1 1 22 22 ASP CA C 13 52.983 0.096 . 1 . . . . 22 ASP CA . 15537 1 270 . 1 1 22 22 ASP CB C 13 42.107 0.055 . 1 . . . . 22 ASP CB . 15537 1 271 . 1 1 22 22 ASP N N 15 115.04 0.022 . 1 . . . . 22 ASP N . 15537 1 272 . 1 1 23 23 ALA H H 1 8.332 0.025 . 1 . . . . 23 ALA HN . 15537 1 273 . 1 1 23 23 ALA HA H 1 4.136 0.02 . 1 . . . . 23 ALA HA . 15537 1 274 . 1 1 23 23 ALA HB1 H 1 1.264 0.022 . 1 . . . . 23 ALA HB . 15537 1 275 . 1 1 23 23 ALA HB2 H 1 1.264 0.022 . 1 . . . . 23 ALA HB . 15537 1 276 . 1 1 23 23 ALA HB3 H 1 1.264 0.022 . 1 . . . . 23 ALA HB . 15537 1 277 . 1 1 23 23 ALA C C 13 179.56 0.5 . 1 . . . . 23 ALA C . 15537 1 278 . 1 1 23 23 ALA CA C 13 55.215 0.032 . 1 . . . . 23 ALA CA . 15537 1 279 . 1 1 23 23 ALA CB C 13 17.337 0.039 . 1 . . . . 23 ALA CB . 15537 1 280 . 1 1 23 23 ALA N N 15 121.322 0.044 . 1 . . . . 23 ALA N . 15537 1 281 . 1 1 24 24 ALA H H 1 8.168 0.034 . 1 . . . . 24 ALA HN . 15537 1 282 . 1 1 24 24 ALA HA H 1 4 0.038 . 1 . . . . 24 ALA HA . 15537 1 283 . 1 1 24 24 ALA HB1 H 1 1.234 0.049 . 1 . . . . 24 ALA HB . 15537 1 284 . 1 1 24 24 ALA HB2 H 1 1.234 0.049 . 1 . . . . 24 ALA HB . 15537 1 285 . 1 1 24 24 ALA HB3 H 1 1.234 0.049 . 1 . . . . 24 ALA HB . 15537 1 286 . 1 1 24 24 ALA C C 13 181.17 0.5 . 1 . . . . 24 ALA C . 15537 1 287 . 1 1 24 24 ALA CA C 13 54.771 0.027 . 1 . . . . 24 ALA CA . 15537 1 288 . 1 1 24 24 ALA CB C 13 17.274 0.029 . 1 . . . . 24 ALA CB . 15537 1 289 . 1 1 24 24 ALA N N 15 122.44 0.002 . 1 . . . . 24 ALA N . 15537 1 290 . 1 1 25 25 THR H H 1 8.444 0.004 . 1 . . . . 25 THR HN . 15537 1 291 . 1 1 25 25 THR HA H 1 3.924 0.041 . 1 . . . . 25 THR HA . 15537 1 292 . 1 1 25 25 THR HB H 1 3.752 0.029 . 1 . . . . 25 THR HB . 15537 1 293 . 1 1 25 25 THR HG21 H 1 1.159 0.011 . 1 . . . . 25 THR HG2 . 15537 1 294 . 1 1 25 25 THR HG22 H 1 1.159 0.011 . 1 . . . . 25 THR HG2 . 15537 1 295 . 1 1 25 25 THR HG23 H 1 1.159 0.011 . 1 . . . . 25 THR HG2 . 15537 1 296 . 1 1 25 25 THR C C 13 176.695 0.5 . 1 . . . . 25 THR C . 15537 1 297 . 1 1 25 25 THR CA C 13 66.636 0.018 . 1 . . . . 25 THR CA . 15537 1 298 . 1 1 25 25 THR CB C 13 68.177 0.5 . 1 . . . . 25 THR CB . 15537 1 299 . 1 1 25 25 THR CG2 C 13 23.727 0.5 . 1 . . . . 25 THR CG2 . 15537 1 300 . 1 1 25 25 THR N N 15 117.219 0.01 . 1 . . . . 25 THR N . 15537 1 301 . 1 1 26 26 ALA H H 1 7.755 0.035 . 1 . . . . 26 ALA HN . 15537 1 302 . 1 1 26 26 ALA HA H 1 3.427 0.028 . 1 . . . . 26 ALA HA . 15537 1 303 . 1 1 26 26 ALA HB1 H 1 0.657 0.035 . 1 . . . . 26 ALA HB . 15537 1 304 . 1 1 26 26 ALA HB2 H 1 0.657 0.035 . 1 . . . . 26 ALA HB . 15537 1 305 . 1 1 26 26 ALA HB3 H 1 0.657 0.035 . 1 . . . . 26 ALA HB . 15537 1 306 . 1 1 26 26 ALA C C 13 176.844 0.5 . 1 . . . . 26 ALA C . 15537 1 307 . 1 1 26 26 ALA CA C 13 55.025 0.028 . 1 . . . . 26 ALA CA . 15537 1 308 . 1 1 26 26 ALA CB C 13 17.772 0.024 . 1 . . . . 26 ALA CB . 15537 1 309 . 1 1 26 26 ALA N N 15 125.147 0.003 . 1 . . . . 26 ALA N . 15537 1 310 . 1 1 27 27 GLU H H 1 8.412 0.031 . 1 . . . . 27 GLU HN . 15537 1 311 . 1 1 27 27 GLU HA H 1 2.758 0.033 . 1 . . . . 27 GLU HA . 15537 1 312 . 1 1 27 27 GLU HB2 H 1 1.957 0.044 . 1 . . . . 27 GLU HB2 . 15537 1 313 . 1 1 27 27 GLU HB3 H 1 1.957 0.044 . 1 . . . . 27 GLU HB3 . 15537 1 314 . 1 1 27 27 GLU HG2 H 1 1.688 0.015 . 1 . . . . 27 GLU HG2 . 15537 1 315 . 1 1 27 27 GLU HG3 H 1 1.688 0.015 . 1 . . . . 27 GLU HG3 . 15537 1 316 . 1 1 27 27 GLU C C 13 177.417 0.5 . 1 . . . . 27 GLU C . 15537 1 317 . 1 1 27 27 GLU CA C 13 59.932 0.02 . 1 . . . . 27 GLU CA . 15537 1 318 . 1 1 27 27 GLU CB C 13 28.943 0.02 . 1 . . . . 27 GLU CB . 15537 1 319 . 1 1 27 27 GLU CG C 13 35.575 0.016 . 1 . . . . 27 GLU CG . 15537 1 320 . 1 1 27 27 GLU N N 15 119.203 0.014 . 1 . . . . 27 GLU N . 15537 1 321 . 1 1 28 28 LYS H H 1 7.013 0.043 . 1 . . . . 28 LYS HN . 15537 1 322 . 1 1 28 28 LYS HA H 1 3.626 0.025 . 1 . . . . 28 LYS HA . 15537 1 323 . 1 1 28 28 LYS HB2 H 1 1.682 0.025 . 1 . . . . 28 LYS HB2 . 15537 1 324 . 1 1 28 28 LYS HB3 H 1 1.682 0.025 . 1 . . . . 28 LYS HB3 . 15537 1 325 . 1 1 28 28 LYS HE2 H 1 2.859 0.05 . 1 . . . . 28 LYS HE2 . 15537 1 326 . 1 1 28 28 LYS HE3 H 1 2.859 0.05 . 1 . . . . 28 LYS HE3 . 15537 1 327 . 1 1 28 28 LYS HG2 H 1 1.337 0.05 . 1 . . . . 28 LYS HG2 . 15537 1 328 . 1 1 28 28 LYS HG3 H 1 1.337 0.05 . 1 . . . . 28 LYS HG3 . 15537 1 329 . 1 1 28 28 LYS C C 13 178.802 0.5 . 1 . . . . 28 LYS C . 15537 1 330 . 1 1 28 28 LYS CA C 13 59.572 0.045 . 1 . . . . 28 LYS CA . 15537 1 331 . 1 1 28 28 LYS CB C 13 32.29 0.048 . 1 . . . . 28 LYS CB . 15537 1 332 . 1 1 28 28 LYS CD C 13 28.879 0.5 . 1 . . . . 28 LYS CD . 15537 1 333 . 1 1 28 28 LYS CE C 13 42.461 0.5 . 1 . . . . 28 LYS CE . 15537 1 334 . 1 1 28 28 LYS CG C 13 26.157 0.5 . 1 . . . . 28 LYS CG . 15537 1 335 . 1 1 28 28 LYS N N 15 116.415 0.012 . 1 . . . . 28 LYS N . 15537 1 336 . 1 1 29 29 TYR H H 1 7.815 0.045 . 1 . . . . 29 TYR HN . 15537 1 337 . 1 1 29 29 TYR HA H 1 3.841 0.021 . 1 . . . . 29 TYR HA . 15537 1 338 . 1 1 29 29 TYR HB2 H 1 2.785 0.021 . 1 . . . . 29 TYR HB1 . 15537 1 339 . 1 1 29 29 TYR HB3 H 1 2.392 0.04 . 1 . . . . 29 TYR HB2 . 15537 1 340 . 1 1 29 29 TYR HD1 H 1 6.39 0.032 . 1 . . . . 29 TYR HD# . 15537 1 341 . 1 1 29 29 TYR HD2 H 1 6.39 0.032 . 1 . . . . 29 TYR HD# . 15537 1 342 . 1 1 29 29 TYR HE1 H 1 6.683 0.02 . 1 . . . . 29 TYR HE# . 15537 1 343 . 1 1 29 29 TYR HE2 H 1 6.683 0.02 . 1 . . . . 29 TYR HE# . 15537 1 344 . 1 1 29 29 TYR C C 13 178.466 0.5 . 1 . . . . 29 TYR C . 15537 1 345 . 1 1 29 29 TYR CA C 13 61.703 0.014 . 1 . . . . 29 TYR CA . 15537 1 346 . 1 1 29 29 TYR CB C 13 38.193 0.075 . 1 . . . . 29 TYR CB . 15537 1 347 . 1 1 29 29 TYR CD1 C 13 132.698 0.5 . 1 . . . . 29 TYR CD# . 15537 1 348 . 1 1 29 29 TYR CD2 C 13 132.698 0.5 . 1 . . . . 29 TYR CD# . 15537 1 349 . 1 1 29 29 TYR CE1 C 13 123.19 0.5 . 1 . . . . 29 TYR CE# . 15537 1 350 . 1 1 29 29 TYR CE2 C 13 123.19 0.5 . 1 . . . . 29 TYR CE# . 15537 1 351 . 1 1 29 29 TYR N N 15 119.36 0.019 . 1 . . . . 29 TYR N . 15537 1 352 . 1 1 30 30 PHE H H 1 8.979 0.037 . 1 . . . . 30 PHE HN . 15537 1 353 . 1 1 30 30 PHE HA H 1 4.451 0.018 . 1 . . . . 30 PHE HA . 15537 1 354 . 1 1 30 30 PHE HB2 H 1 3.246 0.035 . 2 . . . . 30 PHE HB2 . 15537 1 355 . 1 1 30 30 PHE HB3 H 1 2.665 0.028 . 2 . . . . 30 PHE HB3 . 15537 1 356 . 1 1 30 30 PHE HD1 H 1 6.64 0.054 . 1 . . . . 30 PHE HD1 . 15537 1 357 . 1 1 30 30 PHE HD2 H 1 6.64 0.054 . 1 . . . . 30 PHE HD2 . 15537 1 358 . 1 1 30 30 PHE HE1 H 1 7.063 0.041 . 1 . . . . 30 PHE HE1 . 15537 1 359 . 1 1 30 30 PHE HE2 H 1 7.063 0.041 . 1 . . . . 30 PHE HE2 . 15537 1 360 . 1 1 30 30 PHE C C 13 178.342 0.5 . 1 . . . . 30 PHE C . 15537 1 361 . 1 1 30 30 PHE CA C 13 59.395 0.122 . 1 . . . . 30 PHE CA . 15537 1 362 . 1 1 30 30 PHE CB C 13 37.451 0.014 . 1 . . . . 30 PHE CB . 15537 1 363 . 1 1 30 30 PHE CD1 C 13 131.007 0.019 . 1 . . . . 30 PHE CD# . 15537 1 364 . 1 1 30 30 PHE CD2 C 13 131.007 0.019 . 1 . . . . 30 PHE CD# . 15537 1 365 . 1 1 30 30 PHE CE1 C 13 130.017 0.5 . 1 . . . . 30 PHE CE# . 15537 1 366 . 1 1 30 30 PHE CE2 C 13 130.017 0.5 . 1 . . . . 30 PHE CE# . 15537 1 367 . 1 1 30 30 PHE N N 15 119.088 0.033 . 1 . . . . 30 PHE N . 15537 1 368 . 1 1 31 31 LYS H H 1 8.464 0.05 . 1 . . . . 31 LYS HN . 15537 1 369 . 1 1 31 31 LYS HA H 1 3.983 0.023 . 1 . . . . 31 LYS HA . 15537 1 370 . 1 1 31 31 LYS HB2 H 1 1.582 0.028 . 2 . . . . 31 LYS HB2 . 15537 1 371 . 1 1 31 31 LYS HB3 H 1 1.386 0.018 . 2 . . . . 31 LYS HB3 . 15537 1 372 . 1 1 31 31 LYS HD2 H 1 1.535 0.015 . 1 . . . . 31 LYS HD2 . 15537 1 373 . 1 1 31 31 LYS HD3 H 1 1.535 0.015 . 1 . . . . 31 LYS HD3 . 15537 1 374 . 1 1 31 31 LYS HG2 H 1 0.674 0.035 . 1 . . . . 31 LYS HG2 . 15537 1 375 . 1 1 31 31 LYS HG3 H 1 0.674 0.035 . 1 . . . . 31 LYS HG3 . 15537 1 376 . 1 1 31 31 LYS C C 13 179.506 0.5 . 1 . . . . 31 LYS C . 15537 1 377 . 1 1 31 31 LYS CA C 13 60.031 0.096 . 1 . . . . 31 LYS CA . 15537 1 378 . 1 1 31 31 LYS CB C 13 31.236 0.033 . 1 . . . . 31 LYS CB . 15537 1 379 . 1 1 31 31 LYS CD C 13 28.85 0.5 . 1 . . . . 31 LYS CD . 15537 1 380 . 1 1 31 31 LYS CG C 13 26.099 0.001 . 1 . . . . 31 LYS CG . 15537 1 381 . 1 1 31 31 LYS N N 15 122.22 0.015 . 1 . . . . 31 LYS N . 15537 1 382 . 1 1 32 32 LEU H H 1 7.314 0.026 . 1 . . . . 32 LEU HN . 15537 1 383 . 1 1 32 32 LEU HA H 1 3.99 0.023 . 1 . . . . 32 LEU HA . 15537 1 384 . 1 1 32 32 LEU HB2 H 1 1.693 0.055 . 2 . . . . 32 LEU HB2 . 15537 1 385 . 1 1 32 32 LEU HB3 H 1 1.461 0.048 . 2 . . . . 32 LEU HB3 . 15537 1 386 . 1 1 32 32 LEU HD11 H 1 0.752 0.039 . 2 . . . . 32 LEU HD1 . 15537 1 387 . 1 1 32 32 LEU HD12 H 1 0.752 0.039 . 2 . . . . 32 LEU HD1 . 15537 1 388 . 1 1 32 32 LEU HD13 H 1 0.752 0.039 . 2 . . . . 32 LEU HD1 . 15537 1 389 . 1 1 32 32 LEU HG H 1 1.478 0.041 . 1 . . . . 32 LEU HG . 15537 1 390 . 1 1 32 32 LEU C C 13 179.565 0.5 . 1 . . . . 32 LEU C . 15537 1 391 . 1 1 32 32 LEU CA C 13 58.069 0.066 . 1 . . . . 32 LEU CA . 15537 1 392 . 1 1 32 32 LEU CB C 13 41.329 0.077 . 1 . . . . 32 LEU CB . 15537 1 393 . 1 1 32 32 LEU CD1 C 13 21.21 0.5 . 1 . . . . 32 LEU CD1 . 15537 1 394 . 1 1 32 32 LEU CG C 13 25.601 0.5 . 1 . . . . 32 LEU CG . 15537 1 395 . 1 1 32 32 LEU N N 15 120.642 0.058 . 1 . . . . 32 LEU N . 15537 1 396 . 1 1 33 33 TYR H H 1 8.018 0.058 . 1 . . . . 33 TYR HN . 15537 1 397 . 1 1 33 33 TYR HA H 1 3.999 0.02 . 1 . . . . 33 TYR HA . 15537 1 398 . 1 1 33 33 TYR HB2 H 1 3.15 0.044 . 2 . . . . 33 TYR HB2 . 15537 1 399 . 1 1 33 33 TYR HB3 H 1 2.651 0.032 . 2 . . . . 33 TYR HB3 . 15537 1 400 . 1 1 33 33 TYR HD1 H 1 6.878 0.045 . 1 . . . . 33 TYR HD1 . 15537 1 401 . 1 1 33 33 TYR HD2 H 1 6.878 0.045 . 1 . . . . 33 TYR HD2 . 15537 1 402 . 1 1 33 33 TYR HE1 H 1 6.723 0.053 . 1 . . . . 33 TYR HE1 . 15537 1 403 . 1 1 33 33 TYR HE2 H 1 6.723 0.053 . 1 . . . . 33 TYR HE2 . 15537 1 404 . 1 1 33 33 TYR HH H 1 6.763 0.05 . 1 . . . . 33 TYR HH . 15537 1 405 . 1 1 33 33 TYR C C 13 177.598 0.5 . 1 . . . . 33 TYR C . 15537 1 406 . 1 1 33 33 TYR CA C 13 61.107 0.011 . 1 . . . . 33 TYR CA . 15537 1 407 . 1 1 33 33 TYR CB C 13 39.081 0.034 . 1 . . . . 33 TYR CB . 15537 1 408 . 1 1 33 33 TYR CD1 C 13 132.311 0.5 . 1 . . . . 33 TYR CD# . 15537 1 409 . 1 1 33 33 TYR CD2 C 13 132.311 0.5 . 1 . . . . 33 TYR CD# . 15537 1 410 . 1 1 33 33 TYR CE1 C 13 117.688 0.5 . 1 . . . . 33 TYR CE# . 15537 1 411 . 1 1 33 33 TYR CE2 C 13 117.688 0.5 . 1 . . . . 33 TYR CE# . 15537 1 412 . 1 1 33 33 TYR N N 15 122.222 0.053 . 1 . . . . 33 TYR N . 15537 1 413 . 1 1 34 34 ALA H H 1 8.794 0.026 . 1 . . . . 34 ALA HN . 15537 1 414 . 1 1 34 34 ALA HA H 1 3.783 0.034 . 1 . . . . 34 ALA HA . 15537 1 415 . 1 1 34 34 ALA HB1 H 1 1.645 0.035 . 1 . . . . 34 ALA HB . 15537 1 416 . 1 1 34 34 ALA HB2 H 1 1.645 0.035 . 1 . . . . 34 ALA HB . 15537 1 417 . 1 1 34 34 ALA HB3 H 1 1.645 0.035 . 1 . . . . 34 ALA HB . 15537 1 418 . 1 1 34 34 ALA C C 13 179.307 0.5 . 1 . . . . 34 ALA C . 15537 1 419 . 1 1 34 34 ALA CA C 13 54.459 0.029 . 1 . . . . 34 ALA CA . 15537 1 420 . 1 1 34 34 ALA CB C 13 18.376 0.123 . 1 . . . . 34 ALA CB . 15537 1 421 . 1 1 34 34 ALA N N 15 119.675 0.018 . 1 . . . . 34 ALA N . 15537 1 422 . 1 1 35 35 ASN H H 1 8.156 0.044 . 1 . . . . 35 ASN HN . 15537 1 423 . 1 1 35 35 ASN HA H 1 4.489 0.05 . 1 . . . . 35 ASN HA . 15537 1 424 . 1 1 35 35 ASN HB2 H 1 2.784 0.021 . 1 . . . . 35 ASN HB2 . 15537 1 425 . 1 1 35 35 ASN HB3 H 1 2.784 0.021 . 1 . . . . 35 ASN HB3 . 15537 1 426 . 1 1 35 35 ASN C C 13 177.869 0.5 . 1 . . . . 35 ASN C . 15537 1 427 . 1 1 35 35 ASN CA C 13 56.41 0.059 . 1 . . . . 35 ASN CA . 15537 1 428 . 1 1 35 35 ASN CB C 13 38.339 0.027 . 1 . . . . 35 ASN CB . 15537 1 429 . 1 1 35 35 ASN N N 15 117.882 0.005 . 1 . . . . 35 ASN N . 15537 1 430 . 1 1 36 36 ALA H H 1 7.804 0.015 . 1 . . . . 36 ALA HN . 15537 1 431 . 1 1 36 36 ALA HA H 1 4.087 0.042 . 1 . . . . 36 ALA HA . 15537 1 432 . 1 1 36 36 ALA HB1 H 1 1.334 0.011 . 1 . . . . 36 ALA HB . 15537 1 433 . 1 1 36 36 ALA HB2 H 1 1.334 0.011 . 1 . . . . 36 ALA HB . 15537 1 434 . 1 1 36 36 ALA HB3 H 1 1.334 0.011 . 1 . . . . 36 ALA HB . 15537 1 435 . 1 1 36 36 ALA C C 13 178.579 0.5 . 1 . . . . 36 ALA C . 15537 1 436 . 1 1 36 36 ALA CA C 13 53.893 0.5 . 1 . . . . 36 ALA CA . 15537 1 437 . 1 1 36 36 ALA CB C 13 17.782 0.053 . 1 . . . . 36 ALA CB . 15537 1 438 . 1 1 36 36 ALA N N 15 121.244 0.01 . 1 . . . . 36 ALA N . 15537 1 439 . 1 1 37 37 LYS H H 1 7.38 0.052 . 1 . . . . 37 LYS HN . 15537 1 440 . 1 1 37 37 LYS HA H 1 4.164 0.033 . 1 . . . . 37 LYS HA . 15537 1 441 . 1 1 37 37 LYS HB2 H 1 1.771 0.025 . 1 . . . . 37 LYS HB2 . 15537 1 442 . 1 1 37 37 LYS HB3 H 1 1.771 0.025 . 1 . . . . 37 LYS HB3 . 15537 1 443 . 1 1 37 37 LYS HD2 H 1 1.516 0.013 . 1 . . . . 37 LYS HD2 . 15537 1 444 . 1 1 37 37 LYS HD3 H 1 1.516 0.013 . 1 . . . . 37 LYS HD3 . 15537 1 445 . 1 1 37 37 LYS HG2 H 1 1.158 0.018 . 1 . . . . 37 LYS HG2 . 15537 1 446 . 1 1 37 37 LYS HG3 H 1 1.158 0.018 . 1 . . . . 37 LYS HG3 . 15537 1 447 . 1 1 37 37 LYS C C 13 175.831 0.5 . 1 . . . . 37 LYS C . 15537 1 448 . 1 1 37 37 LYS CA C 13 56.02 0.017 . 1 . . . . 37 LYS CA . 15537 1 449 . 1 1 37 37 LYS CB C 13 32.876 0.5 . 1 . . . . 37 LYS CB . 15537 1 450 . 1 1 37 37 LYS CD C 13 29.113 0.5 . 1 . . . . 37 LYS CD . 15537 1 451 . 1 1 37 37 LYS CE C 13 41.407 0.5 . 1 . . . . 37 LYS CE . 15537 1 452 . 1 1 37 37 LYS CG C 13 24.576 0.5 . 1 . . . . 37 LYS CG . 15537 1 453 . 1 1 37 37 LYS N N 15 116.585 0.026 . 1 . . . . 37 LYS N . 15537 1 454 . 1 1 38 38 THR H H 1 7.891 0.008 . 1 . . . . 38 THR HN . 15537 1 455 . 1 1 38 38 THR HA H 1 4.144 0.049 . 1 . . . . 38 THR HA . 15537 1 456 . 1 1 38 38 THR HB H 1 4.237 0.026 . 1 . . . . 38 THR HB . 15537 1 457 . 1 1 38 38 THR HG21 H 1 1.027 0.004 . 1 . . . . 38 THR HG2 . 15537 1 458 . 1 1 38 38 THR HG22 H 1 1.027 0.004 . 1 . . . . 38 THR HG2 . 15537 1 459 . 1 1 38 38 THR HG23 H 1 1.027 0.004 . 1 . . . . 38 THR HG2 . 15537 1 460 . 1 1 38 38 THR C C 13 172.82 0.5 . 1 . . . . 38 THR C . 15537 1 461 . 1 1 38 38 THR CA C 13 61.719 0.023 . 1 . . . . 38 THR CA . 15537 1 462 . 1 1 38 38 THR CB C 13 68.688 0.196 . 1 . . . . 38 THR CB . 15537 1 463 . 1 1 38 38 THR CG2 C 13 21.824 0.5 . 1 . . . . 38 THR CG2 . 15537 1 464 . 1 1 38 38 THR N N 15 113.375 0.002 . 1 . . . . 38 THR N . 15537 1 465 . 1 1 39 39 VAL H H 1 7.939 0.01 . 1 . . . . 39 VAL HN . 15537 1 466 . 1 1 39 39 VAL HA H 1 4.148 0.026 . 1 . . . . 39 VAL HA . 15537 1 467 . 1 1 39 39 VAL HB H 1 1.712 0.052 . 1 . . . . 39 VAL HB . 15537 1 468 . 1 1 39 39 VAL HG11 H 1 0.728 0.045 . 2 . . . . 39 VAL HG1 . 15537 1 469 . 1 1 39 39 VAL HG12 H 1 0.728 0.045 . 2 . . . . 39 VAL HG1 . 15537 1 470 . 1 1 39 39 VAL HG13 H 1 0.728 0.045 . 2 . . . . 39 VAL HG1 . 15537 1 471 . 1 1 39 39 VAL C C 13 174.525 0.5 . 1 . . . . 39 VAL C . 15537 1 472 . 1 1 39 39 VAL CA C 13 62.125 0.007 . 1 . . . . 39 VAL CA . 15537 1 473 . 1 1 39 39 VAL CB C 13 32.72 0.051 . 1 . . . . 39 VAL CB . 15537 1 474 . 1 1 39 39 VAL CG1 C 13 20.747 0.016 . 1 . . . . 39 VAL CG1 . 15537 1 475 . 1 1 39 39 VAL N N 15 120.564 0.003 . 1 . . . . 39 VAL N . 15537 1 476 . 1 1 40 40 GLU H H 1 8.586 0.021 . 1 . . . . 40 GLU HN . 15537 1 477 . 1 1 40 40 GLU HA H 1 4.533 0.024 . 1 . . . . 40 GLU HA . 15537 1 478 . 1 1 40 40 GLU HB2 H 1 1.851 0.03 . 1 . . . . 40 GLU HB2 . 15537 1 479 . 1 1 40 40 GLU HB3 H 1 1.851 0.03 . 1 . . . . 40 GLU HB3 . 15537 1 480 . 1 1 40 40 GLU HG2 H 1 2.128 0.051 . 1 . . . . 40 GLU HG2 . 15537 1 481 . 1 1 40 40 GLU HG3 H 1 2.128 0.051 . 1 . . . . 40 GLU HG3 . 15537 1 482 . 1 1 40 40 GLU C C 13 175.158 0.5 . 1 . . . . 40 GLU C . 15537 1 483 . 1 1 40 40 GLU CA C 13 55.211 0.022 . 1 . . . . 40 GLU CA . 15537 1 484 . 1 1 40 40 GLU CB C 13 31.13 0.017 . 1 . . . . 40 GLU CB . 15537 1 485 . 1 1 40 40 GLU CG C 13 36.051 0.5 . 1 . . . . 40 GLU CG . 15537 1 486 . 1 1 40 40 GLU N N 15 126.113 0.283 . 1 . . . . 40 GLU N . 15537 1 487 . 1 1 41 41 GLY H H 1 8.042 0.017 . 1 . . . . 41 GLY HN . 15537 1 488 . 1 1 41 41 GLY HA2 H 1 4.059 0.037 . 2 . . . . 41 GLY HA2 . 15537 1 489 . 1 1 41 41 GLY HA3 H 1 3.533 0.042 . 2 . . . . 41 GLY HA3 . 15537 1 490 . 1 1 41 41 GLY C C 13 174.994 0.5 . 1 . . . . 41 GLY C . 15537 1 491 . 1 1 41 41 GLY CA C 13 45.3 0.071 . 1 . . . . 41 GLY CA . 15537 1 492 . 1 1 41 41 GLY N N 15 107.727 0.053 . 1 . . . . 41 GLY N . 15537 1 493 . 1 1 42 42 VAL H H 1 8.349 0.013 . 1 . . . . 42 VAL HN . 15537 1 494 . 1 1 42 42 VAL HA H 1 4.303 0.032 . 1 . . . . 42 VAL HA . 15537 1 495 . 1 1 42 42 VAL HB H 1 1.92 0.049 . 1 . . . . 42 VAL HB . 15537 1 496 . 1 1 42 42 VAL HG11 H 1 0.982 0.043 . 2 . . . . 42 VAL HG1 . 15537 1 497 . 1 1 42 42 VAL HG12 H 1 0.982 0.043 . 2 . . . . 42 VAL HG1 . 15537 1 498 . 1 1 42 42 VAL HG13 H 1 0.982 0.043 . 2 . . . . 42 VAL HG1 . 15537 1 499 . 1 1 42 42 VAL C C 13 176.649 0.5 . 1 . . . . 42 VAL C . 15537 1 500 . 1 1 42 42 VAL CA C 13 62.243 0.008 . 1 . . . . 42 VAL CA . 15537 1 501 . 1 1 42 42 VAL CB C 13 33.763 0.2 . 1 . . . . 42 VAL CB . 15537 1 502 . 1 1 42 42 VAL CG1 C 13 20.888 0.5 . 1 . . . . 42 VAL CG1 . 15537 1 503 . 1 1 42 42 VAL N N 15 121.379 0.024 . 1 . . . . 42 VAL N . 15537 1 504 . 1 1 43 43 TRP H H 1 9.25 0.021 . 1 . . . . 43 TRP HN . 15537 1 505 . 1 1 43 43 TRP HA H 1 5.104 0.038 . 1 . . . . 43 TRP HA . 15537 1 506 . 1 1 43 43 TRP HB2 H 1 3.246 0.032 . 2 . . . . 43 TRP HB2 . 15537 1 507 . 1 1 43 43 TRP HB3 H 1 3.108 0.017 . 2 . . . . 43 TRP HB3 . 15537 1 508 . 1 1 43 43 TRP HD1 H 1 7.338 0.041 . 1 . . . . 43 TRP HD1 . 15537 1 509 . 1 1 43 43 TRP HE1 H 1 10.366 0.034 . 1 . . . . 43 TRP HE1 . 15537 1 510 . 1 1 43 43 TRP HE3 H 1 7.545 0.035 . 1 . . . . 43 TRP HE3 . 15537 1 511 . 1 1 43 43 TRP HH2 H 1 6.752 0.049 . 1 . . . . 43 TRP HH2 . 15537 1 512 . 1 1 43 43 TRP HZ2 H 1 7.269 0.027 . 1 . . . . 43 TRP HZ2 . 15537 1 513 . 1 1 43 43 TRP HZ3 H 1 6.537 0.014 . 1 . . . . 43 TRP HZ3 . 15537 1 514 . 1 1 43 43 TRP C C 13 177.089 0.5 . 1 . . . . 43 TRP C . 15537 1 515 . 1 1 43 43 TRP CA C 13 57.991 0.5 . 1 . . . . 43 TRP CA . 15537 1 516 . 1 1 43 43 TRP CB C 13 29.904 0.066 . 1 . . . . 43 TRP CB . 15537 1 517 . 1 1 43 43 TRP CD1 C 13 126.082 0.5 . 1 . . . . 43 TRP CD1 . 15537 1 518 . 1 1 43 43 TRP CE3 C 13 119.604 0.5 . 1 . . . . 43 TRP CE3 . 15537 1 519 . 1 1 43 43 TRP CZ2 C 13 114.668 0.5 . 1 . . . . 43 TRP CZ2 . 15537 1 520 . 1 1 43 43 TRP CZ3 C 13 120.65 0.5 . 1 . . . . 43 TRP CZ3 . 15537 1 521 . 1 1 43 43 TRP N N 15 130.568 0.006 . 1 . . . . 43 TRP N . 15537 1 522 . 1 1 43 43 TRP NE1 N 15 130.764 0.5 . 1 . . . . 43 TRP NE1 . 15537 1 523 . 1 1 44 44 THR H H 1 9.219 0.018 . 1 . . . . 44 THR HN . 15537 1 524 . 1 1 44 44 THR HA H 1 4.694 0.031 . 1 . . . . 44 THR HA . 15537 1 525 . 1 1 44 44 THR HB H 1 4.108 0.037 . 1 . . . . 44 THR HB . 15537 1 526 . 1 1 44 44 THR HG21 H 1 1.126 0.02 . 1 . . . . 44 THR HG2 . 15537 1 527 . 1 1 44 44 THR HG22 H 1 1.126 0.02 . 1 . . . . 44 THR HG2 . 15537 1 528 . 1 1 44 44 THR HG23 H 1 1.126 0.02 . 1 . . . . 44 THR HG2 . 15537 1 529 . 1 1 44 44 THR C C 13 172.706 0.5 . 1 . . . . 44 THR C . 15537 1 530 . 1 1 44 44 THR CA C 13 60.957 0.019 . 1 . . . . 44 THR CA . 15537 1 531 . 1 1 44 44 THR CB C 13 72.616 0.008 . 1 . . . . 44 THR CB . 15537 1 532 . 1 1 44 44 THR CG2 C 13 21.649 0.5 . 1 . . . . 44 THR CG2 . 15537 1 533 . 1 1 44 44 THR N N 15 114.918 0.026 . 1 . . . . 44 THR N . 15537 1 534 . 1 1 45 45 TYR H H 1 8.553 0.043 . 1 . . . . 45 TYR HN . 15537 1 535 . 1 1 45 45 TYR HA H 1 5.002 0.039 . 1 . . . . 45 TYR HA . 15537 1 536 . 1 1 45 45 TYR HB2 H 1 2.788 0.042 . 2 . . . . 45 TYR HB2 . 15537 1 537 . 1 1 45 45 TYR HB3 H 1 2.445 0.018 . 2 . . . . 45 TYR HB3 . 15537 1 538 . 1 1 45 45 TYR HE1 H 1 6.287 0.043 . 1 . . . . 45 TYR HE1 . 15537 1 539 . 1 1 45 45 TYR HE2 H 1 6.287 0.043 . 1 . . . . 45 TYR HE2 . 15537 1 540 . 1 1 45 45 TYR C C 13 173.745 0.5 . 1 . . . . 45 TYR C . 15537 1 541 . 1 1 45 45 TYR CA C 13 57.249 0.113 . 1 . . . . 45 TYR CA . 15537 1 542 . 1 1 45 45 TYR CB C 13 41.719 0.169 . 1 . . . . 45 TYR CB . 15537 1 543 . 1 1 45 45 TYR CE1 C 13 117.351 0.5 . 1 . . . . 45 TYR CE# . 15537 1 544 . 1 1 45 45 TYR CE2 C 13 117.351 0.5 . 1 . . . . 45 TYR CE# . 15537 1 545 . 1 1 45 45 TYR N N 15 121.49 0.037 . 1 . . . . 45 TYR N . 15537 1 546 . 1 1 46 46 LYS H H 1 7.348 0.019 . 1 . . . . 46 LYS HN . 15537 1 547 . 1 1 46 46 LYS HA H 1 4.222 0.048 . 1 . . . . 46 LYS HA . 15537 1 548 . 1 1 46 46 LYS HB2 H 1 1.713 0.051 . 1 . . . . 46 LYS HB2 . 15537 1 549 . 1 1 46 46 LYS HB3 H 1 1.713 0.051 . 1 . . . . 46 LYS HB3 . 15537 1 550 . 1 1 46 46 LYS HD2 H 1 1.244 0.012 . 1 . . . . 46 LYS HD2 . 15537 1 551 . 1 1 46 46 LYS HD3 H 1 1.244 0.012 . 1 . . . . 46 LYS HD3 . 15537 1 552 . 1 1 46 46 LYS HG2 H 1 0.731 0.011 . 1 . . . . 46 LYS HG2 . 15537 1 553 . 1 1 46 46 LYS HG3 H 1 0.731 0.011 . 1 . . . . 46 LYS HG3 . 15537 1 554 . 1 1 46 46 LYS C C 13 175.715 0.5 . 1 . . . . 46 LYS C . 15537 1 555 . 1 1 46 46 LYS CA C 13 53.576 0.113 . 1 . . . . 46 LYS CA . 15537 1 556 . 1 1 46 46 LYS CB C 13 33.582 0.023 . 1 . . . . 46 LYS CB . 15537 1 557 . 1 1 46 46 LYS CD C 13 29.064 0.028 . 1 . . . . 46 LYS CD . 15537 1 558 . 1 1 46 46 LYS CE C 13 41.232 0.5 . 1 . . . . 46 LYS CE . 15537 1 559 . 1 1 46 46 LYS CG C 13 24.752 0.5 . 1 . . . . 46 LYS CG . 15537 1 560 . 1 1 46 46 LYS N N 15 129.62 0.027 . 1 . . . . 46 LYS N . 15537 1 561 . 1 1 47 47 ASP H H 1 8.578 0.031 . 1 . . . . 47 ASP HN . 15537 1 562 . 1 1 47 47 ASP HA H 1 4.126 0.053 . 1 . . . . 47 ASP HA . 15537 1 563 . 1 1 47 47 ASP HB2 H 1 2.803 0.024 . 2 . . . . 47 ASP HB2 . 15537 1 564 . 1 1 47 47 ASP HB3 H 1 2.414 0.001 . 2 . . . . 47 ASP HB3 . 15537 1 565 . 1 1 47 47 ASP C C 13 179.207 0.5 . 1 . . . . 47 ASP C . 15537 1 566 . 1 1 47 47 ASP CA C 13 57.191 0.032 . 1 . . . . 47 ASP CA . 15537 1 567 . 1 1 47 47 ASP CB C 13 41.969 0.016 . 1 . . . . 47 ASP CB . 15537 1 568 . 1 1 47 47 ASP N N 15 125.757 0.035 . 1 . . . . 47 ASP N . 15537 1 569 . 1 1 48 48 GLU H H 1 9.445 0.021 . 1 . . . . 48 GLU HN . 15537 1 570 . 1 1 48 48 GLU HA H 1 3.918 0.038 . 1 . . . . 48 GLU HA . 15537 1 571 . 1 1 48 48 GLU HB2 H 1 1.86 0.032 . 1 . . . . 48 GLU HB2 . 15537 1 572 . 1 1 48 48 GLU HB3 H 1 1.86 0.032 . 1 . . . . 48 GLU HB3 . 15537 1 573 . 1 1 48 48 GLU HG2 H 1 2.244 0.031 . 1 . . . . 48 GLU HG2 . 15537 1 574 . 1 1 48 48 GLU HG3 H 1 2.244 0.031 . 1 . . . . 48 GLU HG3 . 15537 1 575 . 1 1 48 48 GLU C C 13 177.578 0.5 . 1 . . . . 48 GLU C . 15537 1 576 . 1 1 48 48 GLU CA C 13 60.066 0.04 . 1 . . . . 48 GLU CA . 15537 1 577 . 1 1 48 48 GLU CB C 13 29.343 0.02 . 1 . . . . 48 GLU CB . 15537 1 578 . 1 1 48 48 GLU CG C 13 36.577 0.5 . 1 . . . . 48 GLU CG . 15537 1 579 . 1 1 48 48 GLU N N 15 117.612 0.006 . 1 . . . . 48 GLU N . 15537 1 580 . 1 1 49 49 THR H H 1 6.624 0.018 . 1 . . . . 49 THR HN . 15537 1 581 . 1 1 49 49 THR HA H 1 4.414 0.022 . 1 . . . . 49 THR HA . 15537 1 582 . 1 1 49 49 THR HB H 1 4.233 0.05 . 1 . . . . 49 THR HB . 15537 1 583 . 1 1 49 49 THR HG21 H 1 0.958 0.012 . 1 . . . . 49 THR HG2 . 15537 1 584 . 1 1 49 49 THR HG22 H 1 0.958 0.012 . 1 . . . . 49 THR HG2 . 15537 1 585 . 1 1 49 49 THR HG23 H 1 0.958 0.012 . 1 . . . . 49 THR HG2 . 15537 1 586 . 1 1 49 49 THR C C 13 175.232 0.5 . 1 . . . . 49 THR C . 15537 1 587 . 1 1 49 49 THR CA C 13 59.873 0.009 . 1 . . . . 49 THR CA . 15537 1 588 . 1 1 49 49 THR CB C 13 69.188 0.022 . 1 . . . . 49 THR CB . 15537 1 589 . 1 1 49 49 THR CG2 C 13 22.264 0.5 . 1 . . . . 49 THR CG2 . 15537 1 590 . 1 1 49 49 THR N N 15 103.078 0.021 . 1 . . . . 49 THR N . 15537 1 591 . 1 1 50 50 LYS H H 1 7.828 0.019 . 1 . . . . 50 LYS HN . 15537 1 592 . 1 1 50 50 LYS HA H 1 4.139 0.02 . 1 . . . . 50 LYS HA . 15537 1 593 . 1 1 50 50 LYS HB2 H 1 1.923 0.045 . 1 . . . . 50 LYS HB2 . 15537 1 594 . 1 1 50 50 LYS HB3 H 1 1.923 0.045 . 1 . . . . 50 LYS HB3 . 15537 1 595 . 1 1 50 50 LYS HG2 H 1 1.169 0.016 . 1 . . . . 50 LYS HG2 . 15537 1 596 . 1 1 50 50 LYS HG3 H 1 1.169 0.016 . 1 . . . . 50 LYS HG3 . 15537 1 597 . 1 1 50 50 LYS C C 13 174.786 0.5 . 1 . . . . 50 LYS C . 15537 1 598 . 1 1 50 50 LYS CA C 13 55.981 0.016 . 1 . . . . 50 LYS CA . 15537 1 599 . 1 1 50 50 LYS CB C 13 29.258 0.012 . 1 . . . . 50 LYS CB . 15537 1 600 . 1 1 50 50 LYS CD C 13 27.152 0.5 . 1 . . . . 50 LYS CD . 15537 1 601 . 1 1 50 50 LYS CG C 13 23.873 0.5 . 1 . . . . 50 LYS CG . 15537 1 602 . 1 1 50 50 LYS N N 15 123.628 0.009 . 1 . . . . 50 LYS N . 15537 1 603 . 1 1 51 51 THR H H 1 7.216 0.04 . 1 . . . . 51 THR HN . 15537 1 604 . 1 1 51 51 THR HA H 1 5.433 0.031 . 1 . . . . 51 THR HA . 15537 1 605 . 1 1 51 51 THR HB H 1 3.617 0.003 . 1 . . . . 51 THR HB . 15537 1 606 . 1 1 51 51 THR HG21 H 1 0.868 0.053 . 1 . . . . 51 THR HG2 . 15537 1 607 . 1 1 51 51 THR HG22 H 1 0.868 0.053 . 1 . . . . 51 THR HG2 . 15537 1 608 . 1 1 51 51 THR HG23 H 1 0.868 0.053 . 1 . . . . 51 THR HG2 . 15537 1 609 . 1 1 51 51 THR C C 13 174.574 0.5 . 1 . . . . 51 THR C . 15537 1 610 . 1 1 51 51 THR CA C 13 62.224 0.065 . 1 . . . . 51 THR CA . 15537 1 611 . 1 1 51 51 THR CB C 13 72.346 0.031 . 1 . . . . 51 THR CB . 15537 1 612 . 1 1 51 51 THR CG2 C 13 20.654 0.5 . 1 . . . . 51 THR CG2 . 15537 1 613 . 1 1 51 51 THR N N 15 110.763 0.02 . 1 . . . . 51 THR N . 15537 1 614 . 1 1 52 52 PHE H H 1 10.222 0.016 . 1 . . . . 52 PHE HN . 15537 1 615 . 1 1 52 52 PHE HA H 1 5.447 0.05 . 1 . . . . 52 PHE HA . 15537 1 616 . 1 1 52 52 PHE HB2 H 1 3.125 0.035 . 2 . . . . 52 PHE HB2 . 15537 1 617 . 1 1 52 52 PHE HB3 H 1 2.995 0.051 . 2 . . . . 52 PHE HB3 . 15537 1 618 . 1 1 52 52 PHE HD1 H 1 7.655 0.052 . 1 . . . . 52 PHE HD1 . 15537 1 619 . 1 1 52 52 PHE HD2 H 1 7.655 0.052 . 1 . . . . 52 PHE HD2 . 15537 1 620 . 1 1 52 52 PHE HE1 H 1 7.047 0.04 . 1 . . . . 52 PHE HE1 . 15537 1 621 . 1 1 52 52 PHE HE2 H 1 7.047 0.04 . 1 . . . . 52 PHE HE2 . 15537 1 622 . 1 1 52 52 PHE C C 13 174.401 0.5 . 1 . . . . 52 PHE C . 15537 1 623 . 1 1 52 52 PHE CA C 13 57.269 0.029 . 1 . . . . 52 PHE CA . 15537 1 624 . 1 1 52 52 PHE CB C 13 42.143 0.047 . 1 . . . . 52 PHE CB . 15537 1 625 . 1 1 52 52 PHE CD1 C 13 131.914 0.5 . 1 . . . . 52 PHE CD# . 15537 1 626 . 1 1 52 52 PHE CD2 C 13 131.914 0.5 . 1 . . . . 52 PHE CD# . 15537 1 627 . 1 1 52 52 PHE CE1 C 13 132.641 0.5 . 1 . . . . 52 PHE CE# . 15537 1 628 . 1 1 52 52 PHE CE2 C 13 132.641 0.5 . 1 . . . . 52 PHE CE# . 15537 1 629 . 1 1 52 52 PHE N N 15 130.993 0.029 . 1 . . . . 52 PHE N . 15537 1 630 . 1 1 53 53 THR H H 1 9.099 0.02 . 1 . . . . 53 THR HN . 15537 1 631 . 1 1 53 53 THR HA H 1 5.108 0.03 . 1 . . . . 53 THR HA . 15537 1 632 . 1 1 53 53 THR HB H 1 3.708 0.047 . 1 . . . . 53 THR HB . 15537 1 633 . 1 1 53 53 THR HG21 H 1 0.887 0.039 . 1 . . . . 53 THR HG2 . 15537 1 634 . 1 1 53 53 THR HG22 H 1 0.887 0.039 . 1 . . . . 53 THR HG2 . 15537 1 635 . 1 1 53 53 THR HG23 H 1 0.887 0.039 . 1 . . . . 53 THR HG2 . 15537 1 636 . 1 1 53 53 THR C C 13 172.565 0.5 . 1 . . . . 53 THR C . 15537 1 637 . 1 1 53 53 THR CA C 13 61.737 0.172 . 1 . . . . 53 THR CA . 15537 1 638 . 1 1 53 53 THR CB C 13 70.663 0.206 . 1 . . . . 53 THR CB . 15537 1 639 . 1 1 53 53 THR CG2 C 13 20.683 0.5 . 1 . . . . 53 THR CG2 . 15537 1 640 . 1 1 53 53 THR N N 15 117.968 0.024 . 1 . . . . 53 THR N . 15537 1 641 . 1 1 54 54 VAL H H 1 8.496 0.042 . 1 . . . . 54 VAL HN . 15537 1 642 . 1 1 54 54 VAL HA H 1 4.41 0.033 . 1 . . . . 54 VAL HA . 15537 1 643 . 1 1 54 54 VAL HB H 1 0.379 0.026 . 1 . . . . 54 VAL HB . 15537 1 644 . 1 1 54 54 VAL HG11 H 1 0.238 0.028 . 2 . . . . 54 VAL HG1 . 15537 1 645 . 1 1 54 54 VAL HG12 H 1 0.238 0.028 . 2 . . . . 54 VAL HG1 . 15537 1 646 . 1 1 54 54 VAL HG13 H 1 0.238 0.028 . 2 . . . . 54 VAL HG1 . 15537 1 647 . 1 1 54 54 VAL HG21 H 1 -0.689 0.036 . 2 . . . . 54 VAL HG2 . 15537 1 648 . 1 1 54 54 VAL HG22 H 1 -0.689 0.036 . 2 . . . . 54 VAL HG2 . 15537 1 649 . 1 1 54 54 VAL HG23 H 1 -0.689 0.036 . 2 . . . . 54 VAL HG2 . 15537 1 650 . 1 1 54 54 VAL C C 13 173.79 0.5 . 1 . . . . 54 VAL C . 15537 1 651 . 1 1 54 54 VAL CA C 13 59.103 0.048 . 1 . . . . 54 VAL CA . 15537 1 652 . 1 1 54 54 VAL CB C 13 32.651 0.131 . 1 . . . . 54 VAL CB . 15537 1 653 . 1 1 54 54 VAL CG1 C 13 18.956 0.5 . 1 . . . . 54 VAL CG1 . 15537 1 654 . 1 1 54 54 VAL CG2 C 13 18.956 0.5 . 1 . . . . 54 VAL CG2 . 15537 1 655 . 1 1 54 54 VAL N N 15 125.071 0.039 . 1 . . . . 54 VAL N . 15537 1 656 . 1 1 55 55 THR H H 1 8.265 0.032 . 1 . . . . 55 THR HN . 15537 1 657 . 1 1 55 55 THR HA H 1 4.792 0.048 . 1 . . . . 55 THR HA . 15537 1 658 . 1 1 55 55 THR HB H 1 3.868 0.037 . 1 . . . . 55 THR HB . 15537 1 659 . 1 1 55 55 THR HG21 H 1 1.132 0.037 . 1 . . . . 55 THR HG2 . 15537 1 660 . 1 1 55 55 THR HG22 H 1 1.132 0.037 . 1 . . . . 55 THR HG2 . 15537 1 661 . 1 1 55 55 THR HG23 H 1 1.132 0.037 . 1 . . . . 55 THR HG2 . 15537 1 662 . 1 1 55 55 THR C C 13 173.789 0.5 . 1 . . . . 55 THR C . 15537 1 663 . 1 1 55 55 THR CA C 13 61.035 0.5 . 1 . . . . 55 THR CA . 15537 1 664 . 1 1 55 55 THR CB C 13 71.261 0.034 . 1 . . . . 55 THR CB . 15537 1 665 . 1 1 55 55 THR CG2 C 13 21.268 0.5 . 1 . . . . 55 THR CG2 . 15537 1 666 . 1 1 55 55 THR N N 15 122.202 0.021 . 1 . . . . 55 THR N . 15537 1 667 . 1 1 56 56 GLU H H 1 7.885 0.019 . 1 . . . . 56 GLU HN . 15537 1 668 . 1 1 56 56 GLU HA H 1 4.739 0.015 . 1 . . . . 56 GLU HA . 15537 1 669 . 1 1 56 56 GLU CA C 13 58.342 0.5 . 1 . . . . 56 GLU CA . 15537 1 670 . 1 1 56 56 GLU CB C 13 31.705 0.5 . 1 . . . . 56 GLU CB . 15537 1 671 . 1 1 56 56 GLU N N 15 130.945 0.02 . 1 . . . . 56 GLU N . 15537 1 stop_ save_