data_16116 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16116 _Entry.Title ; NMR structures of GA95 and GB95, two designed proteins with 95% sequence identity but different folds and functions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-01-12 _Entry.Accession_date 2009-01-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yanan He . . . 16116 2 Patrick Alexander . . . 16116 3 Yihong Chen . . . 16116 4 Philip Bryan . . . 16116 5 John Orban . . . 16116 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' . 16116 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID evolution . 16116 folding . 16116 NMR . 16116 'protein design' . 16116 'protein structure' . 16116 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16116 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 234 16116 '15N chemical shifts' 59 16116 '1H chemical shifts' 361 16116 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 . . 2010-01-25 2009-01-12 update BMRB 'complete entry citation' 16116 1 . . 2010-01-12 2009-01-12 original author 'original release' 16116 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15535 Ga88 16116 BMRB 15537 Gb88 16116 BMRB 16117 Gb95 16116 BMRB 6945 GaWT 16116 BMRB 7280 GbWT 16116 PDB 2KDL 'BMRB Entry Tracking System' 16116 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16116 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19998407 _Citation.Full_citation . _Citation.Title 'De novo structure generation using chemical shifts for proteins with high-sequence identity but different folds.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 19 _Citation.Journal_issue 2 _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 349 _Citation.Page_last 356 _Citation.Year 2009 _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 Yang Shen . . . 16116 1 2 Philip Bryan . N. . 16116 1 3 Yanan He . . . 16116 1 4 John Orban . . . 16116 1 5 David Baker . . . 16116 1 6 Ad Bax . . . 16116 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID evolution 16116 1 folding 16116 1 nmr 16116 1 'protein design' 16116 1 'protein structure' 16116 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16116 _Assembly.ID 1 _Assembly.Name Ga95 _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 entity 1 $entity A . yes native no no . . . 16116 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16116 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 VDAGTAEKYIKLIANAKTVE GVWTLKDEIKTFTVTE ; _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 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 17839 . Ga98 . . . . . 100.00 56 98.21 98.21 1.45e-27 . . . . 16116 1 2 no PDB 2KDL . "Nmr Structures Of Ga95 And Gb95, Two Designed Proteins With 95% Sequence Identity But Different Folds And Functions" . . . . . 100.00 56 100.00 100.00 3.87e-28 . . . . 16116 1 3 no PDB 2LHC . "Ga98 Solution Structure" . . . . . 100.00 56 98.21 98.21 1.45e-27 . . . . 16116 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 . 16116 1 2 . THR . 16116 1 3 . TYR . 16116 1 4 . LYS . 16116 1 5 . LEU . 16116 1 6 . ILE . 16116 1 7 . LEU . 16116 1 8 . ASN . 16116 1 9 . LEU . 16116 1 10 . LYS . 16116 1 11 . GLN . 16116 1 12 . ALA . 16116 1 13 . LYS . 16116 1 14 . GLU . 16116 1 15 . GLU . 16116 1 16 . ALA . 16116 1 17 . ILE . 16116 1 18 . LYS . 16116 1 19 . GLU . 16116 1 20 . LEU . 16116 1 21 . VAL . 16116 1 22 . ASP . 16116 1 23 . ALA . 16116 1 24 . GLY . 16116 1 25 . THR . 16116 1 26 . ALA . 16116 1 27 . GLU . 16116 1 28 . LYS . 16116 1 29 . TYR . 16116 1 30 . ILE . 16116 1 31 . LYS . 16116 1 32 . LEU . 16116 1 33 . ILE . 16116 1 34 . ALA . 16116 1 35 . ASN . 16116 1 36 . ALA . 16116 1 37 . LYS . 16116 1 38 . THR . 16116 1 39 . VAL . 16116 1 40 . GLU . 16116 1 41 . GLY . 16116 1 42 . VAL . 16116 1 43 . TRP . 16116 1 44 . THR . 16116 1 45 . LEU . 16116 1 46 . LYS . 16116 1 47 . ASP . 16116 1 48 . GLU . 16116 1 49 . ILE . 16116 1 50 . LYS . 16116 1 51 . THR . 16116 1 52 . PHE . 16116 1 53 . THR . 16116 1 54 . VAL . 16116 1 55 . THR . 16116 1 56 . GLU . 16116 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 16116 1 . THR 2 2 16116 1 . TYR 3 3 16116 1 . LYS 4 4 16116 1 . LEU 5 5 16116 1 . ILE 6 6 16116 1 . LEU 7 7 16116 1 . ASN 8 8 16116 1 . LEU 9 9 16116 1 . LYS 10 10 16116 1 . GLN 11 11 16116 1 . ALA 12 12 16116 1 . LYS 13 13 16116 1 . GLU 14 14 16116 1 . GLU 15 15 16116 1 . ALA 16 16 16116 1 . ILE 17 17 16116 1 . LYS 18 18 16116 1 . GLU 19 19 16116 1 . LEU 20 20 16116 1 . VAL 21 21 16116 1 . ASP 22 22 16116 1 . ALA 23 23 16116 1 . GLY 24 24 16116 1 . THR 25 25 16116 1 . ALA 26 26 16116 1 . GLU 27 27 16116 1 . LYS 28 28 16116 1 . TYR 29 29 16116 1 . ILE 30 30 16116 1 . LYS 31 31 16116 1 . LEU 32 32 16116 1 . ILE 33 33 16116 1 . ALA 34 34 16116 1 . ASN 35 35 16116 1 . ALA 36 36 16116 1 . LYS 37 37 16116 1 . THR 38 38 16116 1 . VAL 39 39 16116 1 . GLU 40 40 16116 1 . GLY 41 41 16116 1 . VAL 42 42 16116 1 . TRP 43 43 16116 1 . THR 44 44 16116 1 . LEU 45 45 16116 1 . LYS 46 46 16116 1 . ASP 47 47 16116 1 . GLU 48 48 16116 1 . ILE 49 49 16116 1 . LYS 50 50 16116 1 . THR 51 51 16116 1 . PHE 52 52 16116 1 . THR 53 53 16116 1 . VAL 54 54 16116 1 . THR 55 55 16116 1 . GLU 56 56 16116 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 16116 _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 $entity . . 'not applicable' . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16116 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 16116 _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 $entity . 'over expression in E. Coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16116 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Ga95 _Sample.Sf_category sample _Sample.Sf_framecode Ga95 _Sample.Entry_ID 16116 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.15~0.3 mM Ga95 protein + pH7.2 100 mM potassium phosphate + 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 Ga95 '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.15-0.3 . . mM . . . . 16116 1 2 'potassium phosphate pH 7.2' 'natural abundance' . . . . . . 100 . . mM . . . . 16116 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16116 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16116 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 16116 _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' 100 1 mM 16116 1 pH 7.2 0.1 pH 16116 1 pressure 1 . atm 16116 1 temperature 288 0.1 K 16116 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16116 _Software.ID 1 _Software.Name CNS _Software.Version 1.2 _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' . . 16116 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16116 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16116 _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' . . 16116 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16116 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16116 _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' . . 16116 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16116 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16116 _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 . . 16116 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16116 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 16116 _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 16116 _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' . . 16116 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 16116 _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 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 2 '3D HNCACB' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 7 '3D HNCO' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 9 '3D 1H-13C NOESY(aliphatic)' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 1 10 '3D 1H-13C NOESY(aromatic)' no . . . . . . . . . . 1 $Ga95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16116 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 16116 _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 . . . . . . . . . 16116 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16116 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16116 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 16116 _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' . . . 16116 1 2 '3D HNCACB' . . . 16116 1 3 '3D CBCA(CO)NH' . . . 16116 1 4 '3D HBHA(CO)NH' . . . 16116 1 5 '3D H(CCO)NH' . . . 16116 1 6 '3D C(CO)NH' . . . 16116 1 7 '3D HNCO' . . . 16116 1 8 '3D 1H-15N NOESY' . . . 16116 1 9 '3D 1H-13C NOESY(aliphatic)' . . . 16116 1 10 '3D 1H-13C NOESY(aromatic)' . . . 16116 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 C C 13 173.282 0.5 . 1 . . . . 1 THR C . 16116 1 2 . 1 1 1 1 THR CG2 C 13 20.376 0.5 . 1 . . . . 1 THR CG2 . 16116 1 3 . 1 1 2 2 THR H H 1 8.109 0.004 . 1 . . . . 2 THR HN . 16116 1 4 . 1 1 2 2 THR HA H 1 4.4 0.007 . 1 . . . . 2 THR HA . 16116 1 5 . 1 1 2 2 THR HB H 1 4.178 0.017 . 1 . . . . 2 THR HB . 16116 1 6 . 1 1 2 2 THR HG21 H 1 1.259 0.05 . 1 . . . . 2 THR HG2 . 16116 1 7 . 1 1 2 2 THR HG22 H 1 1.259 0.05 . 1 . . . . 2 THR HG2 . 16116 1 8 . 1 1 2 2 THR HG23 H 1 1.259 0.05 . 1 . . . . 2 THR HG2 . 16116 1 9 . 1 1 2 2 THR C C 13 173.933 0.5 . 1 . . . . 2 THR C . 16116 1 10 . 1 1 2 2 THR CA C 13 61.842 0.04 . 1 . . . . 2 THR CA . 16116 1 11 . 1 1 2 2 THR CB C 13 69.793 0.129 . 1 . . . . 2 THR CB . 16116 1 12 . 1 1 2 2 THR CG2 C 13 21.371 0.5 . 1 . . . . 2 THR CG2 . 16116 1 13 . 1 1 2 2 THR N N 15 128.532 0.049 . 1 . . . . 2 THR N . 16116 1 14 . 1 1 3 3 TYR H H 1 8.424 0.028 . 1 . . . . 3 TYR HN . 16116 1 15 . 1 1 3 3 TYR HA H 1 4.434 0.055 . 1 . . . . 3 TYR HA . 16116 1 16 . 1 1 3 3 TYR HB2 H 1 2.965 0.016 . 1 . . . . 3 TYR HB2 . 16116 1 17 . 1 1 3 3 TYR HB3 H 1 2.965 0.016 . 1 . . . . 3 TYR HB3 . 16116 1 18 . 1 1 3 3 TYR HD1 H 1 7.174 0.056 . 1 . . . . 3 TYR HD1 . 16116 1 19 . 1 1 3 3 TYR HD2 H 1 7.174 0.056 . 1 . . . . 3 TYR HD2 . 16116 1 20 . 1 1 3 3 TYR HE1 H 1 6.923 0.002 . 1 . . . . 3 TYR HE1 . 16116 1 21 . 1 1 3 3 TYR HE2 H 1 6.923 0.002 . 1 . . . . 3 TYR HE2 . 16116 1 22 . 1 1 3 3 TYR C C 13 175.696 0.5 . 1 . . . . 3 TYR C . 16116 1 23 . 1 1 3 3 TYR CA C 13 58.21 0.014 . 1 . . . . 3 TYR CA . 16116 1 24 . 1 1 3 3 TYR CB C 13 38.473 0.083 . 1 . . . . 3 TYR CB . 16116 1 25 . 1 1 3 3 TYR CE1 C 13 119.37 0.5 . 1 . . . . 3 TYR CE# . 16116 1 26 . 1 1 3 3 TYR CE2 C 13 119.37 0.5 . 1 . . . . 3 TYR CE# . 16116 1 27 . 1 1 3 3 TYR N N 15 123.975 0.026 . 1 . . . . 3 TYR N . 16116 1 28 . 1 1 4 4 LYS H H 1 8.16 0.033 . 1 . . . . 4 LYS HN . 16116 1 29 . 1 1 4 4 LYS HA H 1 4.217 0.011 . 1 . . . . 4 LYS HA . 16116 1 30 . 1 1 4 4 LYS HB2 H 1 1.727 0.012 . 1 . . . . 4 LYS HB2 . 16116 1 31 . 1 1 4 4 LYS HB3 H 1 1.727 0.012 . 1 . . . . 4 LYS HB3 . 16116 1 32 . 1 1 4 4 LYS HE2 H 1 2.971 0.05 . 1 . . . . 4 LYS HE2 . 16116 1 33 . 1 1 4 4 LYS HE3 H 1 2.971 0.05 . 1 . . . . 4 LYS HE3 . 16116 1 34 . 1 1 4 4 LYS HG2 H 1 1.329 0.011 . 1 . . . . 4 LYS HG2 . 16116 1 35 . 1 1 4 4 LYS HG3 H 1 1.329 0.011 . 1 . . . . 4 LYS HG3 . 16116 1 36 . 1 1 4 4 LYS C C 13 175.989 0.5 . 1 . . . . 4 LYS C . 16116 1 37 . 1 1 4 4 LYS CA C 13 56.657 0.029 . 1 . . . . 4 LYS CA . 16116 1 38 . 1 1 4 4 LYS CB C 13 32.834 0.15 . 1 . . . . 4 LYS CB . 16116 1 39 . 1 1 4 4 LYS CD C 13 29.04 0.5 . 1 . . . . 4 LYS CD . 16116 1 40 . 1 1 4 4 LYS CE C 13 41.51 0.5 . 1 . . . . 4 LYS CE . 16116 1 41 . 1 1 4 4 LYS CG C 13 24.474 0.5 . 1 . . . . 4 LYS CG . 16116 1 42 . 1 1 4 4 LYS N N 15 122.591 0 . 1 . . . . 4 LYS N . 16116 1 43 . 1 1 5 5 LEU H H 1 8.05 0.025 . 1 . . . . 5 LEU HN . 16116 1 44 . 1 1 5 5 LEU HA H 1 4.325 0.032 . 1 . . . . 5 LEU HA . 16116 1 45 . 1 1 5 5 LEU HB2 H 1 1.695 0.006 . 1 . . . . 5 LEU HB2 . 16116 1 46 . 1 1 5 5 LEU HB3 H 1 1.695 0.006 . 1 . . . . 5 LEU HB3 . 16116 1 47 . 1 1 5 5 LEU HD11 H 1 1.001 0.01 . 2 . . . . 5 LEU HD1 . 16116 1 48 . 1 1 5 5 LEU HD12 H 1 1.001 0.01 . 2 . . . . 5 LEU HD1 . 16116 1 49 . 1 1 5 5 LEU HD13 H 1 1.001 0.01 . 2 . . . . 5 LEU HD1 . 16116 1 50 . 1 1 5 5 LEU C C 13 177.233 0.5 . 1 . . . . 5 LEU C . 16116 1 51 . 1 1 5 5 LEU CA C 13 55.392 0.098 . 1 . . . . 5 LEU CA . 16116 1 52 . 1 1 5 5 LEU CB C 13 41.995 0.033 . 1 . . . . 5 LEU CB . 16116 1 53 . 1 1 5 5 LEU CD1 C 13 24.356 0.5 . 1 . . . . 5 LEU CD1 . 16116 1 54 . 1 1 5 5 LEU CD2 C 13 23.478 0.5 . 1 . . . . 5 LEU CD2 . 16116 1 55 . 1 1 5 5 LEU CG C 13 26.815 0.5 . 1 . . . . 5 LEU CG . 16116 1 56 . 1 1 5 5 LEU N N 15 122.335 0.08 . 1 . . . . 5 LEU N . 16116 1 57 . 1 1 6 6 ILE H H 1 8.136 0.041 . 1 . . . . 6 ILE HN . 16116 1 58 . 1 1 6 6 ILE HA H 1 4.23 0.036 . 1 . . . . 6 ILE HA . 16116 1 59 . 1 1 6 6 ILE HB H 1 2.038 0.01 . 1 . . . . 6 ILE HB . 16116 1 60 . 1 1 6 6 ILE HD11 H 1 0.995 0.013 . 1 . . . . 6 ILE HD1 . 16116 1 61 . 1 1 6 6 ILE HD12 H 1 0.995 0.013 . 1 . . . . 6 ILE HD1 . 16116 1 62 . 1 1 6 6 ILE HD13 H 1 0.995 0.013 . 1 . . . . 6 ILE HD1 . 16116 1 63 . 1 1 6 6 ILE HG12 H 1 1.684 0.068 . 1 . . . . 6 ILE HG12 . 16116 1 64 . 1 1 6 6 ILE HG13 H 1 1.684 0.068 . 1 . . . . 6 ILE HG13 . 16116 1 65 . 1 1 6 6 ILE HG21 H 1 1.334 0.027 . 1 . . . . 6 ILE HG2 . 16116 1 66 . 1 1 6 6 ILE HG22 H 1 1.334 0.027 . 1 . . . . 6 ILE HG2 . 16116 1 67 . 1 1 6 6 ILE HG23 H 1 1.334 0.027 . 1 . . . . 6 ILE HG2 . 16116 1 68 . 1 1 6 6 ILE C C 13 176.253 0.5 . 1 . . . . 6 ILE C . 16116 1 69 . 1 1 6 6 ILE CA C 13 61.256 0.049 . 1 . . . . 6 ILE CA . 16116 1 70 . 1 1 6 6 ILE CB C 13 38.07 0.04 . 1 . . . . 6 ILE CB . 16116 1 71 . 1 1 6 6 ILE CD1 C 13 12.238 0.5 . 1 . . . . 6 ILE CD1 . 16116 1 72 . 1 1 6 6 ILE CG1 C 13 27.225 0.5 . 1 . . . . 6 ILE CG1 . 16116 1 73 . 1 1 6 6 ILE CG2 C 13 17.39 0.5 . 1 . . . . 6 ILE CG2 . 16116 1 74 . 1 1 6 6 ILE N N 15 122.472 0 . 1 . . . . 6 ILE N . 16116 1 75 . 1 1 7 7 LEU H H 1 8.234 0.024 . 1 . . . . 7 LEU HN . 16116 1 76 . 1 1 7 7 LEU HA H 1 4.521 0.017 . 1 . . . . 7 LEU HA . 16116 1 77 . 1 1 7 7 LEU HB2 H 1 1.764 0.05 . 1 . . . . 7 LEU HB2 . 16116 1 78 . 1 1 7 7 LEU HB3 H 1 1.764 0.05 . 1 . . . . 7 LEU HB3 . 16116 1 79 . 1 1 7 7 LEU HD11 H 1 1.006 0.008 . 2 . . . . 7 LEU HD1 . 16116 1 80 . 1 1 7 7 LEU HD12 H 1 1.006 0.008 . 2 . . . . 7 LEU HD1 . 16116 1 81 . 1 1 7 7 LEU HD13 H 1 1.006 0.008 . 2 . . . . 7 LEU HD1 . 16116 1 82 . 1 1 7 7 LEU C C 13 177.087 0.5 . 1 . . . . 7 LEU C . 16116 1 83 . 1 1 7 7 LEU CA C 13 55.268 0.033 . 1 . . . . 7 LEU CA . 16116 1 84 . 1 1 7 7 LEU CB C 13 42.738 0.031 . 1 . . . . 7 LEU CB . 16116 1 85 . 1 1 7 7 LEU CD1 C 13 23.01 0.5 . 1 . . . . 7 LEU CD1 . 16116 1 86 . 1 1 7 7 LEU CG C 13 25.059 0.5 . 1 . . . . 7 LEU CG . 16116 1 87 . 1 1 7 7 LEU N N 15 125.667 0 . 1 . . . . 7 LEU N . 16116 1 88 . 1 1 8 8 ASN H H 1 8.195 0.015 . 1 . . . . 8 ASN HN . 16116 1 89 . 1 1 8 8 ASN HA H 1 4.801 0.02 . 1 . . . . 8 ASN HA . 16116 1 90 . 1 1 8 8 ASN HB2 H 1 3.03 0.02 . 1 . . . . 8 ASN HB2 . 16116 1 91 . 1 1 8 8 ASN HB3 H 1 3.03 0.02 . 1 . . . . 8 ASN HB3 . 16116 1 92 . 1 1 8 8 ASN HD21 H 1 7.634 0.004 . 2 . . . . 8 ASN HD21 . 16116 1 93 . 1 1 8 8 ASN HD22 H 1 6.979 0.002 . 2 . . . . 8 ASN HD22 . 16116 1 94 . 1 1 8 8 ASN C C 13 175.345 0.5 . 1 . . . . 8 ASN C . 16116 1 95 . 1 1 8 8 ASN CA C 13 52.541 0.051 . 1 . . . . 8 ASN CA . 16116 1 96 . 1 1 8 8 ASN CB C 13 38.782 0.051 . 1 . . . . 8 ASN CB . 16116 1 97 . 1 1 8 8 ASN N N 15 118.15 0 . 1 . . . . 8 ASN N . 16116 1 98 . 1 1 8 8 ASN ND2 N 15 111.845 0.033 . 1 . . . . 8 ASN ND2 . 16116 1 99 . 1 1 9 9 LEU H H 1 8.434 0.045 . 1 . . . . 9 LEU HN . 16116 1 100 . 1 1 9 9 LEU HA H 1 3.974 0.01 . 1 . . . . 9 LEU HA . 16116 1 101 . 1 1 9 9 LEU HB2 H 1 1.961 0.028 . 2 . . . . 9 LEU HB2 . 16116 1 102 . 1 1 9 9 LEU HB3 H 1 1.493 0.024 . 2 . . . . 9 LEU HB3 . 16116 1 103 . 1 1 9 9 LEU HD11 H 1 0.914 0.014 . 2 . . . . 9 LEU HD1 . 16116 1 104 . 1 1 9 9 LEU HD12 H 1 0.914 0.014 . 2 . . . . 9 LEU HD1 . 16116 1 105 . 1 1 9 9 LEU HD13 H 1 0.914 0.014 . 2 . . . . 9 LEU HD1 . 16116 1 106 . 1 1 9 9 LEU HD21 H 1 0.621 0.007 . 2 . . . . 9 LEU HD2 . 16116 1 107 . 1 1 9 9 LEU HD22 H 1 0.621 0.007 . 2 . . . . 9 LEU HD2 . 16116 1 108 . 1 1 9 9 LEU HD23 H 1 0.621 0.007 . 2 . . . . 9 LEU HD2 . 16116 1 109 . 1 1 9 9 LEU C C 13 177.16 0.5 . 1 . . . . 9 LEU C . 16116 1 110 . 1 1 9 9 LEU CA C 13 58.418 0.138 . 1 . . . . 9 LEU CA . 16116 1 111 . 1 1 9 9 LEU CB C 13 42.073 0.033 . 1 . . . . 9 LEU CB . 16116 1 112 . 1 1 9 9 LEU CD1 C 13 22.951 0.5 . 1 . . . . 9 LEU CD1 . 16116 1 113 . 1 1 9 9 LEU CG C 13 25.586 0.5 . 1 . . . . 9 LEU CG . 16116 1 114 . 1 1 9 9 LEU N N 15 121.944 0 . 1 . . . . 9 LEU N . 16116 1 115 . 1 1 10 10 LYS H H 1 8.115 0.036 . 1 . . . . 10 LYS HN . 16116 1 116 . 1 1 10 10 LYS HA H 1 3.964 0.01 . 1 . . . . 10 LYS HA . 16116 1 117 . 1 1 10 10 LYS HB2 H 1 1.96 0.008 . 1 . . . . 10 LYS HB2 . 16116 1 118 . 1 1 10 10 LYS HB3 H 1 1.96 0.008 . 1 . . . . 10 LYS HB3 . 16116 1 119 . 1 1 10 10 LYS HE2 H 1 3.028 0.05 . 1 . . . . 10 LYS HE2 . 16116 1 120 . 1 1 10 10 LYS HE3 H 1 3.028 0.05 . 1 . . . . 10 LYS HE3 . 16116 1 121 . 1 1 10 10 LYS C C 13 178.535 0.5 . 1 . . . . 10 LYS C . 16116 1 122 . 1 1 10 10 LYS CA C 13 60.121 0.119 . 1 . . . . 10 LYS CA . 16116 1 123 . 1 1 10 10 LYS CB C 13 32.108 0.064 . 1 . . . . 10 LYS CB . 16116 1 124 . 1 1 10 10 LYS CE C 13 41.956 0.5 . 1 . . . . 10 LYS CE . 16116 1 125 . 1 1 10 10 LYS CG C 13 24.802 0.5 . 1 . . . . 10 LYS CG . 16116 1 126 . 1 1 10 10 LYS N N 15 118.923 0 . 1 . . . . 10 LYS N . 16116 1 127 . 1 1 11 11 GLN H H 1 7.647 0.043 . 1 . . . . 11 GLN HN . 16116 1 128 . 1 1 11 11 GLN HA H 1 4.198 0.013 . 1 . . . . 11 GLN HA . 16116 1 129 . 1 1 11 11 GLN HB2 H 1 2.299 0.03 . 2 . . . . 11 GLN HB2 . 16116 1 130 . 1 1 11 11 GLN HB3 H 1 2.197 0.015 . 2 . . . . 11 GLN HB3 . 16116 1 131 . 1 1 11 11 GLN HE21 H 1 7.788 0.001 . 2 . . . . 11 GLN HE21 . 16116 1 132 . 1 1 11 11 GLN HE22 H 1 6.828 0.005 . 2 . . . . 11 GLN HE22 . 16116 1 133 . 1 1 11 11 GLN HG2 H 1 2.607 0.031 . 1 . . . . 11 GLN HG2 . 16116 1 134 . 1 1 11 11 GLN HG3 H 1 2.607 0.031 . 1 . . . . 11 GLN HG3 . 16116 1 135 . 1 1 11 11 GLN C C 13 179.267 0.5 . 1 . . . . 11 GLN C . 16116 1 136 . 1 1 11 11 GLN CA C 13 59.331 0.016 . 1 . . . . 11 GLN CA . 16116 1 137 . 1 1 11 11 GLN CB C 13 29.621 0.5 . 1 . . . . 11 GLN CB . 16116 1 138 . 1 1 11 11 GLN CG C 13 36.299 0.5 . 1 . . . . 11 GLN CG . 16116 1 139 . 1 1 11 11 GLN N N 15 117.482 0.014 . 1 . . . . 11 GLN N . 16116 1 140 . 1 1 11 11 GLN NE2 N 15 111.662 0.026 . 1 . . . . 11 GLN NE2 . 16116 1 141 . 1 1 12 12 ALA H H 1 8.431 0.036 . 1 . . . . 12 ALA HN . 16116 1 142 . 1 1 12 12 ALA HA H 1 4.2 0.009 . 1 . . . . 12 ALA HA . 16116 1 143 . 1 1 12 12 ALA HB1 H 1 1.415 0.031 . 1 . . . . 12 ALA HB . 16116 1 144 . 1 1 12 12 ALA HB2 H 1 1.415 0.031 . 1 . . . . 12 ALA HB . 16116 1 145 . 1 1 12 12 ALA HB3 H 1 1.415 0.031 . 1 . . . . 12 ALA HB . 16116 1 146 . 1 1 12 12 ALA C C 13 179.809 0.5 . 1 . . . . 12 ALA C . 16116 1 147 . 1 1 12 12 ALA CA C 13 55.484 0.113 . 1 . . . . 12 ALA CA . 16116 1 148 . 1 1 12 12 ALA CB C 13 18.673 0.5 . 1 . . . . 12 ALA CB . 16116 1 149 . 1 1 12 12 ALA N N 15 122.387 0 . 1 . . . . 12 ALA N . 16116 1 150 . 1 1 13 13 LYS H H 1 8.361 0.037 . 1 . . . . 13 LYS HN . 16116 1 151 . 1 1 13 13 LYS HA H 1 3.671 0.032 . 1 . . . . 13 LYS HA . 16116 1 152 . 1 1 13 13 LYS HB2 H 1 1.732 0.017 . 1 . . . . 13 LYS HB2 . 16116 1 153 . 1 1 13 13 LYS HB3 H 1 1.732 0.017 . 1 . . . . 13 LYS HB3 . 16116 1 154 . 1 1 13 13 LYS HD2 H 1 1.932 0.014 . 1 . . . . 13 LYS HD2 . 16116 1 155 . 1 1 13 13 LYS HD3 H 1 1.932 0.014 . 1 . . . . 13 LYS HD3 . 16116 1 156 . 1 1 13 13 LYS HG2 H 1 1.236 0.022 . 1 . . . . 13 LYS HG2 . 16116 1 157 . 1 1 13 13 LYS HG3 H 1 1.236 0.022 . 1 . . . . 13 LYS HG3 . 16116 1 158 . 1 1 13 13 LYS C C 13 177.701 0.5 . 1 . . . . 13 LYS C . 16116 1 159 . 1 1 13 13 LYS CA C 13 60.773 0.018 . 1 . . . . 13 LYS CA . 16116 1 160 . 1 1 13 13 LYS CB C 13 33.191 0.002 . 1 . . . . 13 LYS CB . 16116 1 161 . 1 1 13 13 LYS CD C 13 29.484 0.003 . 1 . . . . 13 LYS CD . 16116 1 162 . 1 1 13 13 LYS CG C 13 27.144 0.5 . 1 . . . . 13 LYS CG . 16116 1 163 . 1 1 13 13 LYS N N 15 116.79 0 . 1 . . . . 13 LYS N . 16116 1 164 . 1 1 14 14 GLU H H 1 7.953 0.041 . 1 . . . . 14 GLU HN . 16116 1 165 . 1 1 14 14 GLU HA H 1 3.979 0.028 . 1 . . . . 14 GLU HA . 16116 1 166 . 1 1 14 14 GLU HB2 H 1 2.102 0.005 . 1 . . . . 14 GLU HB2 . 16116 1 167 . 1 1 14 14 GLU HB3 H 1 2.102 0.005 . 1 . . . . 14 GLU HB3 . 16116 1 168 . 1 1 14 14 GLU HG2 H 1 2.376 0.025 . 1 . . . . 14 GLU HG2 . 16116 1 169 . 1 1 14 14 GLU HG3 H 1 2.376 0.025 . 1 . . . . 14 GLU HG3 . 16116 1 170 . 1 1 14 14 GLU C C 13 178.067 0.5 . 1 . . . . 14 GLU C . 16116 1 171 . 1 1 14 14 GLU CA C 13 59.824 0.5 . 1 . . . . 14 GLU CA . 16116 1 172 . 1 1 14 14 GLU CB C 13 29.389 0.094 . 1 . . . . 14 GLU CB . 16116 1 173 . 1 1 14 14 GLU CG C 13 35.956 0.021 . 1 . . . . 14 GLU CG . 16116 1 174 . 1 1 14 14 GLU N N 15 116.988 0 . 1 . . . . 14 GLU N . 16116 1 175 . 1 1 15 15 GLU H H 1 8.442 0.028 . 1 . . . . 15 GLU HN . 16116 1 176 . 1 1 15 15 GLU HA H 1 4.053 0.01 . 1 . . . . 15 GLU HA . 16116 1 177 . 1 1 15 15 GLU HB2 H 1 2.137 0.03 . 1 . . . . 15 GLU HB2 . 16116 1 178 . 1 1 15 15 GLU HB3 H 1 2.137 0.03 . 1 . . . . 15 GLU HB3 . 16116 1 179 . 1 1 15 15 GLU C C 13 178.374 0.5 . 1 . . . . 15 GLU C . 16116 1 180 . 1 1 15 15 GLU CA C 13 58.307 0.5 . 1 . . . . 15 GLU CA . 16116 1 181 . 1 1 15 15 GLU CB C 13 29.03 0.5 . 1 . . . . 15 GLU CB . 16116 1 182 . 1 1 15 15 GLU CG C 13 33.548 0.5 . 1 . . . . 15 GLU CG . 16116 1 183 . 1 1 15 15 GLU N N 15 115.659 0.022 . 1 . . . . 15 GLU N . 16116 1 184 . 1 1 16 16 ALA H H 1 8.555 0.028 . 1 . . . . 16 ALA HN . 16116 1 185 . 1 1 16 16 ALA HA H 1 4.199 0.007 . 1 . . . . 16 ALA HA . 16116 1 186 . 1 1 16 16 ALA HB1 H 1 1.344 0.028 . 1 . . . . 16 ALA HB . 16116 1 187 . 1 1 16 16 ALA HB2 H 1 1.344 0.028 . 1 . . . . 16 ALA HB . 16116 1 188 . 1 1 16 16 ALA HB3 H 1 1.344 0.028 . 1 . . . . 16 ALA HB . 16116 1 189 . 1 1 16 16 ALA C C 13 179.399 0.5 . 1 . . . . 16 ALA C . 16116 1 190 . 1 1 16 16 ALA CA C 13 55.233 0.015 . 1 . . . . 16 ALA CA . 16116 1 191 . 1 1 16 16 ALA CB C 13 17.853 0.5 . 1 . . . . 16 ALA CB . 16116 1 192 . 1 1 16 16 ALA N N 15 122.104 0 . 1 . . . . 16 ALA N . 16116 1 193 . 1 1 17 17 ILE H H 1 8.719 0.045 . 1 . . . . 17 ILE HN . 16116 1 194 . 1 1 17 17 ILE HA H 1 3.593 0.013 . 1 . . . . 17 ILE HA . 16116 1 195 . 1 1 17 17 ILE HB H 1 1.975 0.014 . 1 . . . . 17 ILE HB . 16116 1 196 . 1 1 17 17 ILE HD11 H 1 0.989 0.018 . 1 . . . . 17 ILE HD1 . 16116 1 197 . 1 1 17 17 ILE HD12 H 1 0.989 0.018 . 1 . . . . 17 ILE HD1 . 16116 1 198 . 1 1 17 17 ILE HD13 H 1 0.989 0.018 . 1 . . . . 17 ILE HD1 . 16116 1 199 . 1 1 17 17 ILE HG12 H 1 1.344 0.007 . 1 . . . . 17 ILE HG12 . 16116 1 200 . 1 1 17 17 ILE HG13 H 1 1.344 0.007 . 1 . . . . 17 ILE HG13 . 16116 1 201 . 1 1 17 17 ILE C C 13 177.131 0.5 . 1 . . . . 17 ILE C . 16116 1 202 . 1 1 17 17 ILE CA C 13 66.796 0.5 . 1 . . . . 17 ILE CA . 16116 1 203 . 1 1 17 17 ILE CB C 13 37.7 0.5 . 1 . . . . 17 ILE CB . 16116 1 204 . 1 1 17 17 ILE CG1 C 13 27.811 0.5 . 1 . . . . 17 ILE CG1 . 16116 1 205 . 1 1 17 17 ILE N N 15 117.581 0 . 1 . . . . 17 ILE N . 16116 1 206 . 1 1 18 18 LYS H H 1 7.795 0.044 . 1 . . . . 18 LYS HN . 16116 1 207 . 1 1 18 18 LYS HA H 1 4.025 0.02 . 1 . . . . 18 LYS HA . 16116 1 208 . 1 1 18 18 LYS HB2 H 1 1.946 0.017 . 1 . . . . 18 LYS HB2 . 16116 1 209 . 1 1 18 18 LYS HB3 H 1 1.946 0.017 . 1 . . . . 18 LYS HB3 . 16116 1 210 . 1 1 18 18 LYS HE2 H 1 2.99 0.01 . 1 . . . . 18 LYS HE2 . 16116 1 211 . 1 1 18 18 LYS HE3 H 1 2.99 0.01 . 1 . . . . 18 LYS HE3 . 16116 1 212 . 1 1 18 18 LYS HG2 H 1 1.615 0.027 . 1 . . . . 18 LYS HG2 . 16116 1 213 . 1 1 18 18 LYS HG3 H 1 1.615 0.027 . 1 . . . . 18 LYS HG3 . 16116 1 214 . 1 1 18 18 LYS C C 13 179.34 0.5 . 1 . . . . 18 LYS C . 16116 1 215 . 1 1 18 18 LYS CA C 13 59.829 0.5 . 1 . . . . 18 LYS CA . 16116 1 216 . 1 1 18 18 LYS CB C 13 32.079 0.5 . 1 . . . . 18 LYS CB . 16116 1 217 . 1 1 18 18 LYS CD C 13 29.486 0.5 . 1 . . . . 18 LYS CD . 16116 1 218 . 1 1 18 18 LYS CE C 13 42.212 0.5 . 1 . . . . 18 LYS CE . 16116 1 219 . 1 1 18 18 LYS CG C 13 24.883 0.5 . 1 . . . . 18 LYS CG . 16116 1 220 . 1 1 18 18 LYS N N 15 119.291 0.029 . 1 . . . . 18 LYS N . 16116 1 221 . 1 1 19 19 GLU H H 1 8.331 0.058 . 1 . . . . 19 GLU HN . 16116 1 222 . 1 1 19 19 GLU HA H 1 4.197 0.031 . 1 . . . . 19 GLU HA . 16116 1 223 . 1 1 19 19 GLU HB2 H 1 2.234 0.016 . 1 . . . . 19 GLU HB2 . 16116 1 224 . 1 1 19 19 GLU HB3 H 1 2.234 0.016 . 1 . . . . 19 GLU HB3 . 16116 1 225 . 1 1 19 19 GLU HG2 H 1 2.793 0.054 . 1 . . . . 19 GLU HG2 . 16116 1 226 . 1 1 19 19 GLU HG3 H 1 2.793 0.054 . 1 . . . . 19 GLU HG3 . 16116 1 227 . 1 1 19 19 GLU C C 13 179.926 0.5 . 1 . . . . 19 GLU C . 16116 1 228 . 1 1 19 19 GLU CA C 13 58.483 0.5 . 1 . . . . 19 GLU CA . 16116 1 229 . 1 1 19 19 GLU CB C 13 28.508 0.5 . 1 . . . . 19 GLU CB . 16116 1 230 . 1 1 19 19 GLU CG C 13 35.948 0.5 . 1 . . . . 19 GLU CG . 16116 1 231 . 1 1 19 19 GLU N N 15 118.386 0 . 1 . . . . 19 GLU N . 16116 1 232 . 1 1 20 20 LEU H H 1 8.27 0.042 . 1 . . . . 20 LEU HN . 16116 1 233 . 1 1 20 20 LEU HA H 1 4.198 0.019 . 1 . . . . 20 LEU HA . 16116 1 234 . 1 1 20 20 LEU HB2 H 1 2.259 0.038 . 2 . . . . 20 LEU HB2 . 16116 1 235 . 1 1 20 20 LEU HB3 H 1 2.127 0.013 . 2 . . . . 20 LEU HB3 . 16116 1 236 . 1 1 20 20 LEU HD11 H 1 0.948 0.026 . 2 . . . . 20 LEU HD1 . 16116 1 237 . 1 1 20 20 LEU HD12 H 1 0.948 0.026 . 2 . . . . 20 LEU HD1 . 16116 1 238 . 1 1 20 20 LEU HD13 H 1 0.948 0.026 . 2 . . . . 20 LEU HD1 . 16116 1 239 . 1 1 20 20 LEU HG H 1 1.411 0.021 . 1 . . . . 20 LEU HG . 16116 1 240 . 1 1 20 20 LEU C C 13 180.511 0.5 . 1 . . . . 20 LEU C . 16116 1 241 . 1 1 20 20 LEU CA C 13 57.429 0.5 . 1 . . . . 20 LEU CA . 16116 1 242 . 1 1 20 20 LEU CB C 13 40.978 0.5 . 1 . . . . 20 LEU CB . 16116 1 243 . 1 1 20 20 LEU N N 15 119.581 0 . 1 . . . . 20 LEU N . 16116 1 244 . 1 1 21 21 VAL H H 1 9.479 0.05 . 1 . . . . 21 VAL HN . 16116 1 245 . 1 1 21 21 VAL HA H 1 3.991 0.035 . 1 . . . . 21 VAL HA . 16116 1 246 . 1 1 21 21 VAL HB H 1 2.319 0.01 . 1 . . . . 21 VAL HB . 16116 1 247 . 1 1 21 21 VAL HG11 H 1 1.158 0.05 . 2 . . . . 21 VAL HG1 . 16116 1 248 . 1 1 21 21 VAL HG12 H 1 1.158 0.05 . 2 . . . . 21 VAL HG1 . 16116 1 249 . 1 1 21 21 VAL HG13 H 1 1.158 0.05 . 2 . . . . 21 VAL HG1 . 16116 1 250 . 1 1 21 21 VAL C C 13 180.906 0.5 . 1 . . . . 21 VAL C . 16116 1 251 . 1 1 21 21 VAL CA C 13 66.562 0.5 . 1 . . . . 21 VAL CA . 16116 1 252 . 1 1 21 21 VAL CB C 13 31.435 0.5 . 1 . . . . 21 VAL CB . 16116 1 253 . 1 1 21 21 VAL CG1 C 13 21.254 0.5 . 1 . . . . 21 VAL CG1 . 16116 1 254 . 1 1 21 21 VAL N N 15 125.03 0 . 1 . . . . 21 VAL N . 16116 1 255 . 1 1 22 22 ASP H H 1 8.401 0.031 . 1 . . . . 22 ASP HN . 16116 1 256 . 1 1 22 22 ASP HA H 1 4.541 0.001 . 1 . . . . 22 ASP HA . 16116 1 257 . 1 1 22 22 ASP HB2 H 1 2.859 0.004 . 1 . . . . 22 ASP HB2 . 16116 1 258 . 1 1 22 22 ASP HB3 H 1 2.859 0.004 . 1 . . . . 22 ASP HB3 . 16116 1 259 . 1 1 22 22 ASP C C 13 177.204 0.5 . 1 . . . . 22 ASP C . 16116 1 260 . 1 1 22 22 ASP CA C 13 57.019 0.5 . 1 . . . . 22 ASP CA . 16116 1 261 . 1 1 22 22 ASP CB C 13 39.983 0.5 . 1 . . . . 22 ASP CB . 16116 1 262 . 1 1 22 22 ASP N N 15 122.749 0 . 1 . . . . 22 ASP N . 16116 1 263 . 1 1 23 23 ALA H H 1 7.485 0.044 . 1 . . . . 23 ALA HN . 16116 1 264 . 1 1 23 23 ALA HA H 1 4.522 0.017 . 1 . . . . 23 ALA HA . 16116 1 265 . 1 1 23 23 ALA HB1 H 1 1.625 0.03 . 1 . . . . 23 ALA HB . 16116 1 266 . 1 1 23 23 ALA HB2 H 1 1.625 0.03 . 1 . . . . 23 ALA HB . 16116 1 267 . 1 1 23 23 ALA HB3 H 1 1.625 0.03 . 1 . . . . 23 ALA HB . 16116 1 268 . 1 1 23 23 ALA C C 13 177.965 0.5 . 1 . . . . 23 ALA C . 16116 1 269 . 1 1 23 23 ALA CA C 13 52.13 0.051 . 1 . . . . 23 ALA CA . 16116 1 270 . 1 1 23 23 ALA CB C 13 18.673 0.074 . 1 . . . . 23 ALA CB . 16116 1 271 . 1 1 23 23 ALA N N 15 119.207 0 . 1 . . . . 23 ALA N . 16116 1 272 . 1 1 24 24 GLY H H 1 8.15 0.033 . 1 . . . . 24 GLY HN . 16116 1 273 . 1 1 24 24 GLY HA2 H 1 4.183 0.027 . 2 . . . . 24 GLY HA2 . 16116 1 274 . 1 1 24 24 GLY HA3 H 1 4.026 0.021 . 2 . . . . 24 GLY HA3 . 16116 1 275 . 1 1 24 24 GLY C C 13 174.731 0.5 . 1 . . . . 24 GLY C . 16116 1 276 . 1 1 24 24 GLY CA C 13 45.916 0.075 . 1 . . . . 24 GLY CA . 16116 1 277 . 1 1 24 24 GLY N N 15 108.009 0 . 1 . . . . 24 GLY N . 16116 1 278 . 1 1 25 25 THR H H 1 7.786 0.042 . 1 . . . . 25 THR HN . 16116 1 279 . 1 1 25 25 THR HA H 1 4.151 0.018 . 1 . . . . 25 THR HA . 16116 1 280 . 1 1 25 25 THR HB H 1 3.717 0.003 . 1 . . . . 25 THR HB . 16116 1 281 . 1 1 25 25 THR HG21 H 1 1.618 0.031 . 1 . . . . 25 THR HG2 . 16116 1 282 . 1 1 25 25 THR HG22 H 1 1.618 0.031 . 1 . . . . 25 THR HG2 . 16116 1 283 . 1 1 25 25 THR HG23 H 1 1.618 0.031 . 1 . . . . 25 THR HG2 . 16116 1 284 . 1 1 25 25 THR C C 13 173.194 0.5 . 1 . . . . 25 THR C . 16116 1 285 . 1 1 25 25 THR CA C 13 63.84 0.015 . 1 . . . . 25 THR CA . 16116 1 286 . 1 1 25 25 THR CB C 13 69.255 0.034 . 1 . . . . 25 THR CB . 16116 1 287 . 1 1 25 25 THR CG2 C 13 22.307 0.5 . 1 . . . . 25 THR CG2 . 16116 1 288 . 1 1 25 25 THR N N 15 117.202 0 . 1 . . . . 25 THR N . 16116 1 289 . 1 1 26 26 ALA H H 1 8.978 0.04 . 1 . . . . 26 ALA HN . 16116 1 290 . 1 1 26 26 ALA HA H 1 4.391 0.001 . 1 . . . . 26 ALA HA . 16116 1 291 . 1 1 26 26 ALA HB1 H 1 1.631 0.006 . 1 . . . . 26 ALA HB . 16116 1 292 . 1 1 26 26 ALA HB2 H 1 1.631 0.006 . 1 . . . . 26 ALA HB . 16116 1 293 . 1 1 26 26 ALA HB3 H 1 1.631 0.006 . 1 . . . . 26 ALA HB . 16116 1 294 . 1 1 26 26 ALA C C 13 178.935 0.5 . 1 . . . . 26 ALA C . 16116 1 295 . 1 1 26 26 ALA CA C 13 53.038 0.031 . 1 . . . . 26 ALA CA . 16116 1 296 . 1 1 26 26 ALA CB C 13 18.566 0.027 . 1 . . . . 26 ALA CB . 16116 1 297 . 1 1 26 26 ALA N N 15 128.127 0 . 1 . . . . 26 ALA N . 16116 1 298 . 1 1 27 27 GLU H H 1 8.803 0.034 . 1 . . . . 27 GLU HN . 16116 1 299 . 1 1 27 27 GLU HA H 1 3.966 0.012 . 1 . . . . 27 GLU HA . 16116 1 300 . 1 1 27 27 GLU HB2 H 1 2.136 0.05 . 1 . . . . 27 GLU HB2 . 16116 1 301 . 1 1 27 27 GLU HB3 H 1 2.136 0.05 . 1 . . . . 27 GLU HB3 . 16116 1 302 . 1 1 27 27 GLU HG2 H 1 2.352 0.022 . 1 . . . . 27 GLU HG2 . 16116 1 303 . 1 1 27 27 GLU HG3 H 1 2.352 0.022 . 1 . . . . 27 GLU HG3 . 16116 1 304 . 1 1 27 27 GLU C C 13 179.999 0.5 . 1 . . . . 27 GLU C . 16116 1 305 . 1 1 27 27 GLU CA C 13 59.465 0.206 . 1 . . . . 27 GLU CA . 16116 1 306 . 1 1 27 27 GLU CB C 13 29.211 0.5 . 1 . . . . 27 GLU CB . 16116 1 307 . 1 1 27 27 GLU CG C 13 36.475 0.5 . 1 . . . . 27 GLU CG . 16116 1 308 . 1 1 27 27 GLU N N 15 123.075 0.028 . 1 . . . . 27 GLU N . 16116 1 309 . 1 1 28 28 LYS H H 1 8.455 0.048 . 1 . . . . 28 LYS HN . 16116 1 310 . 1 1 28 28 LYS HA H 1 4.048 0.025 . 1 . . . . 28 LYS HA . 16116 1 311 . 1 1 28 28 LYS HB2 H 1 2.584 0.05 . 1 . . . . 28 LYS HB2 . 16116 1 312 . 1 1 28 28 LYS HB3 H 1 2.584 0.05 . 1 . . . . 28 LYS HB3 . 16116 1 313 . 1 1 28 28 LYS HD2 H 1 2.193 0.05 . 1 . . . . 28 LYS HD2 . 16116 1 314 . 1 1 28 28 LYS HD3 H 1 2.193 0.05 . 1 . . . . 28 LYS HD3 . 16116 1 315 . 1 1 28 28 LYS C C 13 177.394 0.5 . 1 . . . . 28 LYS C . 16116 1 316 . 1 1 28 28 LYS CA C 13 58.951 0.5 . 1 . . . . 28 LYS CA . 16116 1 317 . 1 1 28 28 LYS CB C 13 29.504 0.5 . 1 . . . . 28 LYS CB . 16116 1 318 . 1 1 28 28 LYS CE C 13 41.275 0.5 . 1 . . . . 28 LYS CE . 16116 1 319 . 1 1 28 28 LYS CG C 13 22.717 0.5 . 1 . . . . 28 LYS CG . 16116 1 320 . 1 1 28 28 LYS N N 15 119.368 0 . 1 . . . . 28 LYS N . 16116 1 321 . 1 1 29 29 TYR H H 1 7.349 0.025 . 1 . . . . 29 TYR HN . 16116 1 322 . 1 1 29 29 TYR HA H 1 4.768 0.014 . 1 . . . . 29 TYR HA . 16116 1 323 . 1 1 29 29 TYR HB2 H 1 3.316 0.012 . 2 . . . . 29 TYR HB2 . 16116 1 324 . 1 1 29 29 TYR HB3 H 1 2.955 0.014 . 2 . . . . 29 TYR HB3 . 16116 1 325 . 1 1 29 29 TYR HD1 H 1 7.051 0.038 . 1 . . . . 29 TYR HD1 . 16116 1 326 . 1 1 29 29 TYR HD2 H 1 7.051 0.038 . 1 . . . . 29 TYR HD2 . 16116 1 327 . 1 1 29 29 TYR HE1 H 1 6.824 0.003 . 1 . . . . 29 TYR HE1 . 16116 1 328 . 1 1 29 29 TYR HE2 H 1 6.824 0.003 . 1 . . . . 29 TYR HE2 . 16116 1 329 . 1 1 29 29 TYR C C 13 177.496 0.5 . 1 . . . . 29 TYR C . 16116 1 330 . 1 1 29 29 TYR CA C 13 58.599 0.034 . 1 . . . . 29 TYR CA . 16116 1 331 . 1 1 29 29 TYR CB C 13 38.229 0.189 . 1 . . . . 29 TYR CB . 16116 1 332 . 1 1 29 29 TYR CD1 C 13 132.043 0.5 . 1 . . . . 29 TYR CD# . 16116 1 333 . 1 1 29 29 TYR CD2 C 13 132.043 0.5 . 1 . . . . 29 TYR CD# . 16116 1 334 . 1 1 29 29 TYR CE1 C 13 118.894 0.5 . 1 . . . . 29 TYR CE# . 16116 1 335 . 1 1 29 29 TYR CE2 C 13 118.894 0.5 . 1 . . . . 29 TYR CE# . 16116 1 336 . 1 1 29 29 TYR N N 15 117.039 0.018 . 1 . . . . 29 TYR N . 16116 1 337 . 1 1 30 30 ILE H H 1 7.535 0.025 . 1 . . . . 30 ILE HN . 16116 1 338 . 1 1 30 30 ILE HA H 1 3.638 0.013 . 1 . . . . 30 ILE HA . 16116 1 339 . 1 1 30 30 ILE HB H 1 2.131 0.022 . 1 . . . . 30 ILE HB . 16116 1 340 . 1 1 30 30 ILE HD11 H 1 0.931 0.051 . 1 . . . . 30 ILE HD1 . 16116 1 341 . 1 1 30 30 ILE HD12 H 1 0.931 0.051 . 1 . . . . 30 ILE HD1 . 16116 1 342 . 1 1 30 30 ILE HD13 H 1 0.931 0.051 . 1 . . . . 30 ILE HD1 . 16116 1 343 . 1 1 30 30 ILE HG12 H 1 1.692 0.004 . 1 . . . . 30 ILE HG12 . 16116 1 344 . 1 1 30 30 ILE HG13 H 1 1.692 0.004 . 1 . . . . 30 ILE HG13 . 16116 1 345 . 1 1 30 30 ILE HG21 H 1 1.197 0.05 . 1 . . . . 30 ILE HG2 . 16116 1 346 . 1 1 30 30 ILE HG22 H 1 1.197 0.05 . 1 . . . . 30 ILE HG2 . 16116 1 347 . 1 1 30 30 ILE HG23 H 1 1.197 0.05 . 1 . . . . 30 ILE HG2 . 16116 1 348 . 1 1 30 30 ILE C C 13 178.462 0.5 . 1 . . . . 30 ILE C . 16116 1 349 . 1 1 30 30 ILE CA C 13 65.156 0.167 . 1 . . . . 30 ILE CA . 16116 1 350 . 1 1 30 30 ILE CB C 13 36.867 0.04 . 1 . . . . 30 ILE CB . 16116 1 351 . 1 1 30 30 ILE CD1 C 13 12.639 0.075 . 1 . . . . 30 ILE CD1 . 16116 1 352 . 1 1 30 30 ILE CG1 C 13 29.247 0.004 . 1 . . . . 30 ILE CG1 . 16116 1 353 . 1 1 30 30 ILE N N 15 120.828 0 . 1 . . . . 30 ILE N . 16116 1 354 . 1 1 31 31 LYS H H 1 7.862 0.022 . 1 . . . . 31 LYS HN . 16116 1 355 . 1 1 31 31 LYS HA H 1 4.053 0.015 . 1 . . . . 31 LYS HA . 16116 1 356 . 1 1 31 31 LYS HB2 H 1 1.784 0.012 . 2 . . . . 31 LYS HB2 . 16116 1 357 . 1 1 31 31 LYS HB3 H 1 1.561 0.011 . 2 . . . . 31 LYS HB3 . 16116 1 358 . 1 1 31 31 LYS HG2 H 1 2.126 0.05 . 1 . . . . 31 LYS HG2 . 16116 1 359 . 1 1 31 31 LYS HG3 H 1 2.126 0.05 . 1 . . . . 31 LYS HG3 . 16116 1 360 . 1 1 31 31 LYS C C 13 178.243 0.5 . 1 . . . . 31 LYS C . 16116 1 361 . 1 1 31 31 LYS CA C 13 58.796 0.033 . 1 . . . . 31 LYS CA . 16116 1 362 . 1 1 31 31 LYS CB C 13 31.723 0.5 . 1 . . . . 31 LYS CB . 16116 1 363 . 1 1 31 31 LYS CD C 13 28.923 0.5 . 1 . . . . 31 LYS CD . 16116 1 364 . 1 1 31 31 LYS CG C 13 24.919 0.5 . 1 . . . . 31 LYS CG . 16116 1 365 . 1 1 31 31 LYS N N 15 116.578 0 . 1 . . . . 31 LYS N . 16116 1 366 . 1 1 32 32 LEU H H 1 7.353 0.033 . 1 . . . . 32 LEU HN . 16116 1 367 . 1 1 32 32 LEU HA H 1 4.128 0.021 . 1 . . . . 32 LEU HA . 16116 1 368 . 1 1 32 32 LEU HB2 H 1 2.217 0.028 . 2 . . . . 32 LEU HB2 . 16116 1 369 . 1 1 32 32 LEU HB3 H 1 1.683 0.02 . 2 . . . . 32 LEU HB3 . 16116 1 370 . 1 1 32 32 LEU HD11 H 1 0.937 0.05 . 2 . . . . 32 LEU HD1 . 16116 1 371 . 1 1 32 32 LEU HD12 H 1 0.937 0.05 . 2 . . . . 32 LEU HD1 . 16116 1 372 . 1 1 32 32 LEU HD13 H 1 0.937 0.05 . 2 . . . . 32 LEU HD1 . 16116 1 373 . 1 1 32 32 LEU C C 13 180.028 0.5 . 1 . . . . 32 LEU C . 16116 1 374 . 1 1 32 32 LEU CA C 13 57.809 0.043 . 1 . . . . 32 LEU CA . 16116 1 375 . 1 1 32 32 LEU CB C 13 41.196 0.056 . 1 . . . . 32 LEU CB . 16116 1 376 . 1 1 32 32 LEU CD1 C 13 21.605 0.5 . 1 . . . . 32 LEU CD1 . 16116 1 377 . 1 1 32 32 LEU CG C 13 25.235 0.5 . 1 . . . . 32 LEU CG . 16116 1 378 . 1 1 32 32 LEU N N 15 117.03 0.029 . 1 . . . . 32 LEU N . 16116 1 379 . 1 1 33 33 ILE H H 1 7.494 0.021 . 1 . . . . 33 ILE HN . 16116 1 380 . 1 1 33 33 ILE HA H 1 3.76 0.05 . 1 . . . . 33 ILE HA . 16116 1 381 . 1 1 33 33 ILE HB H 1 2.256 0.032 . 1 . . . . 33 ILE HB . 16116 1 382 . 1 1 33 33 ILE HD11 H 1 0.978 0.032 . 1 . . . . 33 ILE HD1 . 16116 1 383 . 1 1 33 33 ILE HD12 H 1 0.978 0.032 . 1 . . . . 33 ILE HD1 . 16116 1 384 . 1 1 33 33 ILE HD13 H 1 0.978 0.032 . 1 . . . . 33 ILE HD1 . 16116 1 385 . 1 1 33 33 ILE HG12 H 1 1.541 0.051 . 1 . . . . 33 ILE HG12 . 16116 1 386 . 1 1 33 33 ILE HG13 H 1 1.541 0.051 . 1 . . . . 33 ILE HG13 . 16116 1 387 . 1 1 33 33 ILE C C 13 178.477 0.5 . 1 . . . . 33 ILE C . 16116 1 388 . 1 1 33 33 ILE CA C 13 62.407 0.045 . 1 . . . . 33 ILE CA . 16116 1 389 . 1 1 33 33 ILE CB C 13 35.407 0.13 . 1 . . . . 33 ILE CB . 16116 1 390 . 1 1 33 33 ILE CD1 C 13 18.678 0.5 . 1 . . . . 33 ILE CD1 . 16116 1 391 . 1 1 33 33 ILE N N 15 118.141 0 . 1 . . . . 33 ILE N . 16116 1 392 . 1 1 34 34 ALA H H 1 7.777 0.034 . 1 . . . . 34 ALA HN . 16116 1 393 . 1 1 34 34 ALA HA H 1 4.031 0.018 . 1 . . . . 34 ALA HA . 16116 1 394 . 1 1 34 34 ALA HB1 H 1 1.537 0.021 . 1 . . . . 34 ALA HB . 16116 1 395 . 1 1 34 34 ALA HB2 H 1 1.537 0.021 . 1 . . . . 34 ALA HB . 16116 1 396 . 1 1 34 34 ALA HB3 H 1 1.537 0.021 . 1 . . . . 34 ALA HB . 16116 1 397 . 1 1 34 34 ALA C C 13 178.857 0.5 . 1 . . . . 34 ALA C . 16116 1 398 . 1 1 34 34 ALA CA C 13 54.662 0.06 . 1 . . . . 34 ALA CA . 16116 1 399 . 1 1 34 34 ALA CB C 13 18.492 0.5 . 1 . . . . 34 ALA CB . 16116 1 400 . 1 1 34 34 ALA N N 15 119.23 0.048 . 1 . . . . 34 ALA N . 16116 1 401 . 1 1 35 35 ASN H H 1 7.418 0.022 . 1 . . . . 35 ASN HN . 16116 1 402 . 1 1 35 35 ASN HA H 1 4.863 0.062 . 1 . . . . 35 ASN HA . 16116 1 403 . 1 1 35 35 ASN HB2 H 1 3.009 0.009 . 2 . . . . 35 ASN HB2 . 16116 1 404 . 1 1 35 35 ASN HB3 H 1 2.804 0.014 . 2 . . . . 35 ASN HB3 . 16116 1 405 . 1 1 35 35 ASN HD21 H 1 7.655 0.004 . 2 . . . . 35 ASN HD21 . 16116 1 406 . 1 1 35 35 ASN HD22 H 1 7.065 0.003 . 2 . . . . 35 ASN HD22 . 16116 1 407 . 1 1 35 35 ASN C C 13 175.345 0.5 . 1 . . . . 35 ASN C . 16116 1 408 . 1 1 35 35 ASN CA C 13 52.686 0.041 . 1 . . . . 35 ASN CA . 16116 1 409 . 1 1 35 35 ASN CB C 13 39.075 0.012 . 1 . . . . 35 ASN CB . 16116 1 410 . 1 1 35 35 ASN N N 15 113.022 0 . 1 . . . . 35 ASN N . 16116 1 411 . 1 1 35 35 ASN ND2 N 15 112.969 0.021 . 1 . . . . 35 ASN ND2 . 16116 1 412 . 1 1 36 36 ALA H H 1 7.529 0.021 . 1 . . . . 36 ALA HN . 16116 1 413 . 1 1 36 36 ALA HA H 1 4.329 0.004 . 1 . . . . 36 ALA HA . 16116 1 414 . 1 1 36 36 ALA HB1 H 1 1.483 0.022 . 1 . . . . 36 ALA HB . 16116 1 415 . 1 1 36 36 ALA HB2 H 1 1.483 0.022 . 1 . . . . 36 ALA HB . 16116 1 416 . 1 1 36 36 ALA HB3 H 1 1.483 0.022 . 1 . . . . 36 ALA HB . 16116 1 417 . 1 1 36 36 ALA C C 13 177.862 0.5 . 1 . . . . 36 ALA C . 16116 1 418 . 1 1 36 36 ALA CA C 13 53.389 0.031 . 1 . . . . 36 ALA CA . 16116 1 419 . 1 1 36 36 ALA CB C 13 19.141 0.5 . 1 . . . . 36 ALA CB . 16116 1 420 . 1 1 36 36 ALA N N 15 124.061 0.019 . 1 . . . . 36 ALA N . 16116 1 421 . 1 1 37 37 LYS H H 1 8.891 0.031 . 1 . . . . 37 LYS HN . 16116 1 422 . 1 1 37 37 LYS HA H 1 4.45 0.045 . 1 . . . . 37 LYS HA . 16116 1 423 . 1 1 37 37 LYS HB2 H 1 2.091 0.027 . 2 . . . . 37 LYS HB2 . 16116 1 424 . 1 1 37 37 LYS HB3 H 1 1.88 0.014 . 2 . . . . 37 LYS HB3 . 16116 1 425 . 1 1 37 37 LYS HG2 H 1 1.607 0.023 . 1 . . . . 37 LYS HG2 . 16116 1 426 . 1 1 37 37 LYS HG3 H 1 1.607 0.023 . 1 . . . . 37 LYS HG3 . 16116 1 427 . 1 1 37 37 LYS C C 13 176.758 0.5 . 1 . . . . 37 LYS C . 16116 1 428 . 1 1 37 37 LYS CA C 13 56.476 0.06 . 1 . . . . 37 LYS CA . 16116 1 429 . 1 1 37 37 LYS CB C 13 34.789 0.051 . 1 . . . . 37 LYS CB . 16116 1 430 . 1 1 37 37 LYS CD C 13 28.432 0.5 . 1 . . . . 37 LYS CD . 16116 1 431 . 1 1 37 37 LYS CE C 13 42.073 0.5 . 1 . . . . 37 LYS CE . 16116 1 432 . 1 1 37 37 LYS CG C 13 24.883 0.5 . 1 . . . . 37 LYS CG . 16116 1 433 . 1 1 37 37 LYS N N 15 117.071 0 . 1 . . . . 37 LYS N . 16116 1 434 . 1 1 38 38 THR H H 1 7.406 0.026 . 1 . . . . 38 THR HN . 16116 1 435 . 1 1 38 38 THR HA H 1 4.704 0.042 . 1 . . . . 38 THR HA . 16116 1 436 . 1 1 38 38 THR HB H 1 4.489 0.05 . 1 . . . . 38 THR HB . 16116 1 437 . 1 1 38 38 THR HG21 H 1 1.458 0.031 . 1 . . . . 38 THR HG2 . 16116 1 438 . 1 1 38 38 THR HG22 H 1 1.458 0.031 . 1 . . . . 38 THR HG2 . 16116 1 439 . 1 1 38 38 THR HG23 H 1 1.458 0.031 . 1 . . . . 38 THR HG2 . 16116 1 440 . 1 1 38 38 THR C C 13 173.984 0.5 . 1 . . . . 38 THR C . 16116 1 441 . 1 1 38 38 THR CA C 13 58.248 0.5 . 1 . . . . 38 THR CA . 16116 1 442 . 1 1 38 38 THR CB C 13 72.884 0.5 . 1 . . . . 38 THR CB . 16116 1 443 . 1 1 38 38 THR CG2 C 13 21.605 0.5 . 1 . . . . 38 THR CG2 . 16116 1 444 . 1 1 38 38 THR N N 15 106.34 0.015 . 1 . . . . 38 THR N . 16116 1 445 . 1 1 39 39 VAL H H 1 8.967 0.034 . 1 . . . . 39 VAL HN . 16116 1 446 . 1 1 39 39 VAL HA H 1 3.208 0.018 . 1 . . . . 39 VAL HA . 16116 1 447 . 1 1 39 39 VAL HB H 1 2.311 0.05 . 1 . . . . 39 VAL HB . 16116 1 448 . 1 1 39 39 VAL HG11 H 1 0.666 0.017 . 2 . . . . 39 VAL HG1 . 16116 1 449 . 1 1 39 39 VAL HG12 H 1 0.666 0.017 . 2 . . . . 39 VAL HG1 . 16116 1 450 . 1 1 39 39 VAL HG13 H 1 0.666 0.017 . 2 . . . . 39 VAL HG1 . 16116 1 451 . 1 1 39 39 VAL C C 13 176.735 0.5 . 1 . . . . 39 VAL C . 16116 1 452 . 1 1 39 39 VAL CA C 13 67.315 0.04 . 1 . . . . 39 VAL CA . 16116 1 453 . 1 1 39 39 VAL CB C 13 30.909 0.5 . 1 . . . . 39 VAL CB . 16116 1 454 . 1 1 39 39 VAL CG1 C 13 19.146 0.5 . 1 . . . . 39 VAL CG1 . 16116 1 455 . 1 1 39 39 VAL N N 15 122.904 0.016 . 1 . . . . 39 VAL N . 16116 1 456 . 1 1 40 40 GLU H H 1 8.9 0.031 . 1 . . . . 40 GLU HN . 16116 1 457 . 1 1 40 40 GLU HA H 1 4.076 0.041 . 1 . . . . 40 GLU HA . 16116 1 458 . 1 1 40 40 GLU HB2 H 1 2.09 0.017 . 1 . . . . 40 GLU HB2 . 16116 1 459 . 1 1 40 40 GLU HB3 H 1 2.09 0.017 . 1 . . . . 40 GLU HB3 . 16116 1 460 . 1 1 40 40 GLU HG2 H 1 2.419 0.049 . 1 . . . . 40 GLU HG2 . 16116 1 461 . 1 1 40 40 GLU HG3 H 1 2.419 0.049 . 1 . . . . 40 GLU HG3 . 16116 1 462 . 1 1 40 40 GLU C C 13 179.355 0.5 . 1 . . . . 40 GLU C . 16116 1 463 . 1 1 40 40 GLU CA C 13 60.061 0.026 . 1 . . . . 40 GLU CA . 16116 1 464 . 1 1 40 40 GLU CB C 13 28.401 0.064 . 1 . . . . 40 GLU CB . 16116 1 465 . 1 1 40 40 GLU CG C 13 36.592 0.5 . 1 . . . . 40 GLU CG . 16116 1 466 . 1 1 40 40 GLU N N 15 118.19 0 . 1 . . . . 40 GLU N . 16116 1 467 . 1 1 41 41 GLY H H 1 8.199 0.03 . 1 . . . . 41 GLY HN . 16116 1 468 . 1 1 41 41 GLY HA2 H 1 4.039 0.003 . 2 . . . . 41 GLY HA2 . 16116 1 469 . 1 1 41 41 GLY HA3 H 1 3.919 0.007 . 2 . . . . 41 GLY HA3 . 16116 1 470 . 1 1 41 41 GLY C C 13 176.267 0.5 . 1 . . . . 41 GLY C . 16116 1 471 . 1 1 41 41 GLY CA C 13 46.167 0.03 . 1 . . . . 41 GLY CA . 16116 1 472 . 1 1 41 41 GLY N N 15 108.663 0.013 . 1 . . . . 41 GLY N . 16116 1 473 . 1 1 42 42 VAL H H 1 7.662 7.84 . 1 . . . . 42 VAL HN . 16116 1 474 . 1 1 42 42 VAL HA H 1 3.182 3.36 . 1 . . . . 42 VAL HA . 16116 1 475 . 1 1 42 42 VAL HB H 1 1.985 2.163 . 1 . . . . 42 VAL HB . 16116 1 476 . 1 1 42 42 VAL HG11 H 1 0.746 0.924 . 2 . . . . 42 VAL HG1 . 16116 1 477 . 1 1 42 42 VAL HG12 H 1 0.746 0.924 . 2 . . . . 42 VAL HG1 . 16116 1 478 . 1 1 42 42 VAL HG13 H 1 0.746 0.924 . 2 . . . . 42 VAL HG1 . 16116 1 479 . 1 1 42 42 VAL C C 13 177.014 0.5 . 1 . . . . 42 VAL C . 16116 1 480 . 1 1 42 42 VAL CA C 13 67.03 0.5 . 1 . . . . 42 VAL CA . 16116 1 481 . 1 1 42 42 VAL CB C 13 30.616 0.5 . 1 . . . . 42 VAL CB . 16116 1 482 . 1 1 42 42 VAL CG1 C 13 21.663 0.5 . 1 . . . . 42 VAL CG1 . 16116 1 483 . 1 1 42 42 VAL N N 15 123.036 0 . 1 . . . . 42 VAL N . 16116 1 484 . 1 1 43 43 TRP H H 1 7.726 0.037 . 1 . . . . 43 TRP HN . 16116 1 485 . 1 1 43 43 TRP HA H 1 4.64 0.013 . 1 . . . . 43 TRP HA . 16116 1 486 . 1 1 43 43 TRP HB2 H 1 3.522 0.003 . 2 . . . . 43 TRP HB2 . 16116 1 487 . 1 1 43 43 TRP HB3 H 1 3.415 0.025 . 2 . . . . 43 TRP HB3 . 16116 1 488 . 1 1 43 43 TRP HD1 H 1 7.202 0.017 . 1 . . . . 43 TRP HD1 . 16116 1 489 . 1 1 43 43 TRP HE1 H 1 10.051 0.033 . 1 . . . . 43 TRP HE1 . 16116 1 490 . 1 1 43 43 TRP HE3 H 1 7.573 0.026 . 1 . . . . 43 TRP HE3 . 16116 1 491 . 1 1 43 43 TRP HH2 H 1 7.135 0.024 . 1 . . . . 43 TRP HH2 . 16116 1 492 . 1 1 43 43 TRP HZ2 H 1 7.471 0.012 . 1 . . . . 43 TRP HZ2 . 16116 1 493 . 1 1 43 43 TRP HZ3 H 1 7.199 0.002 . 1 . . . . 43 TRP HZ3 . 16116 1 494 . 1 1 43 43 TRP C C 13 179.135 0.5 . 1 . . . . 43 TRP C . 16116 1 495 . 1 1 43 43 TRP CA C 13 59.208 0.036 . 1 . . . . 43 TRP CA . 16116 1 496 . 1 1 43 43 TRP CB C 13 29.033 0.059 . 1 . . . . 43 TRP CB . 16116 1 497 . 1 1 43 43 TRP CD1 C 13 126.923 0.5 . 1 . . . . 43 TRP CD1 . 16116 1 498 . 1 1 43 43 TRP CE3 C 13 120.926 0.5 . 1 . . . . 43 TRP CE3 . 16116 1 499 . 1 1 43 43 TRP CH2 C 13 121.761 0.5 . 1 . . . . 43 TRP CH2 . 16116 1 500 . 1 1 43 43 TRP CZ2 C 13 115.873 0.068 . 1 . . . . 43 TRP CZ2 . 16116 1 501 . 1 1 43 43 TRP CZ3 C 13 124.413 0.5 . 1 . . . . 43 TRP CZ3 . 16116 1 502 . 1 1 43 43 TRP N N 15 118.73 0 . 1 . . . . 43 TRP N . 16116 1 503 . 1 1 43 43 TRP NE1 N 15 128.33 0 . 1 . . . . 43 TRP NE1 . 16116 1 504 . 1 1 44 44 THR H H 1 8.545 0.038 . 1 . . . . 44 THR HN . 16116 1 505 . 1 1 44 44 THR HA H 1 4.223 0.025 . 1 . . . . 44 THR HA . 16116 1 506 . 1 1 44 44 THR HB H 1 4.611 0.026 . 1 . . . . 44 THR HB . 16116 1 507 . 1 1 44 44 THR HG21 H 1 1.368 0.001 . 1 . . . . 44 THR HG2 . 16116 1 508 . 1 1 44 44 THR HG22 H 1 1.368 0.001 . 1 . . . . 44 THR HG2 . 16116 1 509 . 1 1 44 44 THR HG23 H 1 1.368 0.001 . 1 . . . . 44 THR HG2 . 16116 1 510 . 1 1 44 44 THR C C 13 177.189 0.5 . 1 . . . . 44 THR C . 16116 1 511 . 1 1 44 44 THR CA C 13 66.351 0.032 . 1 . . . . 44 THR CA . 16116 1 512 . 1 1 44 44 THR CB C 13 68.921 0.058 . 1 . . . . 44 THR CB . 16116 1 513 . 1 1 44 44 THR CG2 C 13 21.429 0.5 . 1 . . . . 44 THR CG2 . 16116 1 514 . 1 1 44 44 THR N N 15 115.228 0 . 1 . . . . 44 THR N . 16116 1 515 . 1 1 45 45 LEU H H 1 7.961 0.028 . 1 . . . . 45 LEU HN . 16116 1 516 . 1 1 45 45 LEU HA H 1 4.299 0.019 . 1 . . . . 45 LEU HA . 16116 1 517 . 1 1 45 45 LEU HB2 H 1 1.938 0.022 . 1 . . . . 45 LEU HB2 . 16116 1 518 . 1 1 45 45 LEU HB3 H 1 1.938 0.022 . 1 . . . . 45 LEU HB3 . 16116 1 519 . 1 1 45 45 LEU HD11 H 1 0.958 0.027 . 2 . . . . 45 LEU HD1 . 16116 1 520 . 1 1 45 45 LEU HD12 H 1 0.958 0.027 . 2 . . . . 45 LEU HD1 . 16116 1 521 . 1 1 45 45 LEU HD13 H 1 0.958 0.027 . 2 . . . . 45 LEU HD1 . 16116 1 522 . 1 1 45 45 LEU HG H 1 1.588 0.05 . 1 . . . . 45 LEU HG . 16116 1 523 . 1 1 45 45 LEU C C 13 178.301 0.5 . 1 . . . . 45 LEU C . 16116 1 524 . 1 1 45 45 LEU CA C 13 57.759 0.014 . 1 . . . . 45 LEU CA . 16116 1 525 . 1 1 45 45 LEU CB C 13 42.462 0.031 . 1 . . . . 45 LEU CB . 16116 1 526 . 1 1 45 45 LEU CG C 13 24.474 0.5 . 1 . . . . 45 LEU CG . 16116 1 527 . 1 1 45 45 LEU N N 15 123.256 0 . 1 . . . . 45 LEU N . 16116 1 528 . 1 1 46 46 LYS H H 1 8.645 0.031 . 1 . . . . 46 LYS HN . 16116 1 529 . 1 1 46 46 LYS HA H 1 3.85 0.018 . 1 . . . . 46 LYS HA . 16116 1 530 . 1 1 46 46 LYS HB2 H 1 1.92 0.014 . 1 . . . . 46 LYS HB2 . 16116 1 531 . 1 1 46 46 LYS HB3 H 1 1.92 0.014 . 1 . . . . 46 LYS HB3 . 16116 1 532 . 1 1 46 46 LYS HE2 H 1 2.903 0.05 . 1 . . . . 46 LYS HE2 . 16116 1 533 . 1 1 46 46 LYS HE3 H 1 2.903 0.05 . 1 . . . . 46 LYS HE3 . 16116 1 534 . 1 1 46 46 LYS HG2 H 1 1.599 0.014 . 1 . . . . 46 LYS HG2 . 16116 1 535 . 1 1 46 46 LYS HG3 H 1 1.599 0.014 . 1 . . . . 46 LYS HG3 . 16116 1 536 . 1 1 46 46 LYS C C 13 177.716 0.5 . 1 . . . . 46 LYS C . 16116 1 537 . 1 1 46 46 LYS CA C 13 60.731 0.098 . 1 . . . . 46 LYS CA . 16116 1 538 . 1 1 46 46 LYS CB C 13 30.7 0.059 . 1 . . . . 46 LYS CB . 16116 1 539 . 1 1 46 46 LYS CG C 13 24.275 0.5 . 1 . . . . 46 LYS CG . 16116 1 540 . 1 1 46 46 LYS N N 15 119.178 0.03 . 1 . . . . 46 LYS N . 16116 1 541 . 1 1 47 47 ASP H H 1 7.711 0.04 . 1 . . . . 47 ASP HN . 16116 1 542 . 1 1 47 47 ASP HA H 1 4.539 0.016 . 1 . . . . 47 ASP HA . 16116 1 543 . 1 1 47 47 ASP HB2 H 1 2.827 0.017 . 1 . . . . 47 ASP HB2 . 16116 1 544 . 1 1 47 47 ASP HB3 H 1 2.827 0.017 . 1 . . . . 47 ASP HB3 . 16116 1 545 . 1 1 47 47 ASP C C 13 178.755 0.5 . 1 . . . . 47 ASP C . 16116 1 546 . 1 1 47 47 ASP CA C 13 57.095 0.055 . 1 . . . . 47 ASP CA . 16116 1 547 . 1 1 47 47 ASP CB C 13 40.138 0.073 . 1 . . . . 47 ASP CB . 16116 1 548 . 1 1 47 47 ASP N N 15 117.538 0 . 1 . . . . 47 ASP N . 16116 1 549 . 1 1 48 48 GLU H H 1 7.951 0.017 . 1 . . . . 48 GLU HN . 16116 1 550 . 1 1 48 48 GLU HA H 1 3.989 0.008 . 1 . . . . 48 GLU HA . 16116 1 551 . 1 1 48 48 GLU HB2 H 1 2.127 0.034 . 1 . . . . 48 GLU HB2 . 16116 1 552 . 1 1 48 48 GLU HB3 H 1 2.127 0.034 . 1 . . . . 48 GLU HB3 . 16116 1 553 . 1 1 48 48 GLU HG2 H 1 2.352 0.03 . 1 . . . . 48 GLU HG2 . 16116 1 554 . 1 1 48 48 GLU HG3 H 1 2.352 0.03 . 1 . . . . 48 GLU HG3 . 16116 1 555 . 1 1 48 48 GLU C C 13 179.165 0.5 . 1 . . . . 48 GLU C . 16116 1 556 . 1 1 48 48 GLU CA C 13 59.143 0.033 . 1 . . . . 48 GLU CA . 16116 1 557 . 1 1 48 48 GLU CB C 13 29.783 0.071 . 1 . . . . 48 GLU CB . 16116 1 558 . 1 1 48 48 GLU CG C 13 36.007 0.5 . 1 . . . . 48 GLU CG . 16116 1 559 . 1 1 48 48 GLU N N 15 121.677 0 . 1 . . . . 48 GLU N . 16116 1 560 . 1 1 49 49 ILE H H 1 8.602 0.027 . 1 . . . . 49 ILE HN . 16116 1 561 . 1 1 49 49 ILE HA H 1 3.834 0.086 . 1 . . . . 49 ILE HA . 16116 1 562 . 1 1 49 49 ILE HB H 1 1.825 0.03 . 1 . . . . 49 ILE HB . 16116 1 563 . 1 1 49 49 ILE HD11 H 1 0.819 0.02 . 1 . . . . 49 ILE HD1 . 16116 1 564 . 1 1 49 49 ILE HD12 H 1 0.819 0.02 . 1 . . . . 49 ILE HD1 . 16116 1 565 . 1 1 49 49 ILE HD13 H 1 0.819 0.02 . 1 . . . . 49 ILE HD1 . 16116 1 566 . 1 1 49 49 ILE HG12 H 1 1.527 0.05 . 1 . . . . 49 ILE HG12 . 16116 1 567 . 1 1 49 49 ILE HG13 H 1 1.527 0.05 . 1 . . . . 49 ILE HG13 . 16116 1 568 . 1 1 49 49 ILE C C 13 177.379 0.5 . 1 . . . . 49 ILE C . 16116 1 569 . 1 1 49 49 ILE CA C 13 64.044 0.5 . 1 . . . . 49 ILE CA . 16116 1 570 . 1 1 49 49 ILE CB C 13 37.896 0.031 . 1 . . . . 49 ILE CB . 16116 1 571 . 1 1 49 49 ILE CD1 C 13 11.394 0.5 . 1 . . . . 49 ILE CD1 . 16116 1 572 . 1 1 49 49 ILE N N 15 120.326 0.013 . 1 . . . . 49 ILE N . 16116 1 573 . 1 1 50 50 LYS H H 1 7.785 0.028 . 1 . . . . 50 LYS HN . 16116 1 574 . 1 1 50 50 LYS HA H 1 4.057 0.018 . 1 . . . . 50 LYS HA . 16116 1 575 . 1 1 50 50 LYS HB2 H 1 1.995 0.019 . 1 . . . . 50 LYS HB2 . 16116 1 576 . 1 1 50 50 LYS HB3 H 1 1.995 0.019 . 1 . . . . 50 LYS HB3 . 16116 1 577 . 1 1 50 50 LYS HD2 H 1 1.924 0.05 . 1 . . . . 50 LYS HD2 . 16116 1 578 . 1 1 50 50 LYS HD3 H 1 1.924 0.05 . 1 . . . . 50 LYS HD3 . 16116 1 579 . 1 1 50 50 LYS HE2 H 1 2.996 0.008 . 1 . . . . 50 LYS HE2 . 16116 1 580 . 1 1 50 50 LYS HE3 H 1 2.996 0.008 . 1 . . . . 50 LYS HE3 . 16116 1 581 . 1 1 50 50 LYS HG2 H 1 1.642 0.019 . 1 . . . . 50 LYS HG2 . 16116 1 582 . 1 1 50 50 LYS HG3 H 1 1.642 0.019 . 1 . . . . 50 LYS HG3 . 16116 1 583 . 1 1 50 50 LYS C C 13 177.848 0.5 . 1 . . . . 50 LYS C . 16116 1 584 . 1 1 50 50 LYS CA C 13 59.629 0.091 . 1 . . . . 50 LYS CA . 16116 1 585 . 1 1 50 50 LYS CB C 13 32.026 0.01 . 1 . . . . 50 LYS CB . 16116 1 586 . 1 1 50 50 LYS CD C 13 25.235 0.5 . 1 . . . . 50 LYS CD . 16116 1 587 . 1 1 50 50 LYS N N 15 119.242 0.028 . 1 . . . . 50 LYS N . 16116 1 588 . 1 1 51 51 THR H H 1 7.609 0.027 . 1 . . . . 51 THR HN . 16116 1 589 . 1 1 51 51 THR HA H 1 4.344 0.022 . 1 . . . . 51 THR HA . 16116 1 590 . 1 1 51 51 THR HB H 1 4.089 0.007 . 1 . . . . 51 THR HB . 16116 1 591 . 1 1 51 51 THR HG21 H 1 1.249 0.061 . 1 . . . . 51 THR HG2 . 16116 1 592 . 1 1 51 51 THR HG22 H 1 1.249 0.061 . 1 . . . . 51 THR HG2 . 16116 1 593 . 1 1 51 51 THR HG23 H 1 1.249 0.061 . 1 . . . . 51 THR HG2 . 16116 1 594 . 1 1 51 51 THR C C 13 175.36 0.5 . 1 . . . . 51 THR C . 16116 1 595 . 1 1 51 51 THR CA C 13 63.224 0.031 . 1 . . . . 51 THR CA . 16116 1 596 . 1 1 51 51 THR CB C 13 69.781 0.041 . 1 . . . . 51 THR CB . 16116 1 597 . 1 1 51 51 THR CG2 C 13 21.195 0.5 . 1 . . . . 51 THR CG2 . 16116 1 598 . 1 1 51 51 THR N N 15 109.871 0.019 . 1 . . . . 51 THR N . 16116 1 599 . 1 1 52 52 PHE H H 1 7.645 0.031 . 1 . . . . 52 PHE HN . 16116 1 600 . 1 1 52 52 PHE HA H 1 4.81 0.022 . 1 . . . . 52 PHE HA . 16116 1 601 . 1 1 52 52 PHE HB2 H 1 3.238 0.03 . 2 . . . . 52 PHE HB2 . 16116 1 602 . 1 1 52 52 PHE HB3 H 1 3.131 0.025 . 2 . . . . 52 PHE HB3 . 16116 1 603 . 1 1 52 52 PHE HD1 H 1 6.946 0.021 . 1 . . . . 52 PHE HD1 . 16116 1 604 . 1 1 52 52 PHE HD2 H 1 6.946 0.021 . 1 . . . . 52 PHE HD2 . 16116 1 605 . 1 1 52 52 PHE HE1 H 1 7.25 0.003 . 1 . . . . 52 PHE HE1 . 16116 1 606 . 1 1 52 52 PHE HE2 H 1 7.25 0.003 . 1 . . . . 52 PHE HE2 . 16116 1 607 . 1 1 52 52 PHE C C 13 176.75 0.5 . 1 . . . . 52 PHE C . 16116 1 608 . 1 1 52 52 PHE CA C 13 56.96 0.5 . 1 . . . . 52 PHE CA . 16116 1 609 . 1 1 52 52 PHE CB C 13 37.622 0.144 . 1 . . . . 52 PHE CB . 16116 1 610 . 1 1 52 52 PHE CD1 C 13 130.379 0.5 . 1 . . . . 52 PHE CD# . 16116 1 611 . 1 1 52 52 PHE CD2 C 13 130.379 0.5 . 1 . . . . 52 PHE CD# . 16116 1 612 . 1 1 52 52 PHE CE1 C 13 131.354 0.5 . 1 . . . . 52 PHE CE# . 16116 1 613 . 1 1 52 52 PHE CE2 C 13 131.354 0.5 . 1 . . . . 52 PHE CE# . 16116 1 614 . 1 1 52 52 PHE N N 15 120.96 0.015 . 1 . . . . 52 PHE N . 16116 1 615 . 1 1 53 53 THR H H 1 8.124 0.044 . 1 . . . . 53 THR HN . 16116 1 616 . 1 1 53 53 THR HA H 1 4.472 0.05 . 1 . . . . 53 THR HA . 16116 1 617 . 1 1 53 53 THR HB H 1 4.382 0.024 . 1 . . . . 53 THR HB . 16116 1 618 . 1 1 53 53 THR HG21 H 1 1.318 0.013 . 1 . . . . 53 THR HG2 . 16116 1 619 . 1 1 53 53 THR HG22 H 1 1.318 0.013 . 1 . . . . 53 THR HG2 . 16116 1 620 . 1 1 53 53 THR HG23 H 1 1.318 0.013 . 1 . . . . 53 THR HG2 . 16116 1 621 . 1 1 53 53 THR C C 13 174.394 0.5 . 1 . . . . 53 THR C . 16116 1 622 . 1 1 53 53 THR CA C 13 62.464 0.117 . 1 . . . . 53 THR CA . 16116 1 623 . 1 1 53 53 THR CB C 13 70.045 0.018 . 1 . . . . 53 THR CB . 16116 1 624 . 1 1 53 53 THR CG2 C 13 21.546 0.5 . 1 . . . . 53 THR CG2 . 16116 1 625 . 1 1 53 53 THR N N 15 113.896 0 . 1 . . . . 53 THR N . 16116 1 626 . 1 1 54 54 VAL H H 1 8.114 0.031 . 1 . . . . 54 VAL HN . 16116 1 627 . 1 1 54 54 VAL HA H 1 4.346 0.007 . 1 . . . . 54 VAL HA . 16116 1 628 . 1 1 54 54 VAL HB H 1 2.254 0.05 . 1 . . . . 54 VAL HB . 16116 1 629 . 1 1 54 54 VAL HG11 H 1 1.091 0.009 . 2 . . . . 54 VAL HG1 . 16116 1 630 . 1 1 54 54 VAL HG12 H 1 1.091 0.009 . 2 . . . . 54 VAL HG1 . 16116 1 631 . 1 1 54 54 VAL HG13 H 1 1.091 0.009 . 2 . . . . 54 VAL HG1 . 16116 1 632 . 1 1 54 54 VAL C C 13 176.209 0.5 . 1 . . . . 54 VAL C . 16116 1 633 . 1 1 54 54 VAL CA C 13 62.128 0.071 . 1 . . . . 54 VAL CA . 16116 1 634 . 1 1 54 54 VAL CB C 13 32.694 0.056 . 1 . . . . 54 VAL CB . 16116 1 635 . 1 1 54 54 VAL CG1 C 13 20.727 0.5 . 1 . . . . 54 VAL CG1 . 16116 1 636 . 1 1 54 54 VAL N N 15 122.467 0.002 . 1 . . . . 54 VAL N . 16116 1 637 . 1 1 55 55 THR H H 1 8.362 0.024 . 1 . . . . 55 THR HN . 16116 1 638 . 1 1 55 55 THR HA H 1 4.409 0.013 . 1 . . . . 55 THR HA . 16116 1 639 . 1 1 55 55 THR HB H 1 4.043 0.05 . 1 . . . . 55 THR HB . 16116 1 640 . 1 1 55 55 THR HG21 H 1 1.357 0.05 . 1 . . . . 55 THR HG2 . 16116 1 641 . 1 1 55 55 THR HG22 H 1 1.357 0.05 . 1 . . . . 55 THR HG2 . 16116 1 642 . 1 1 55 55 THR HG23 H 1 1.357 0.05 . 1 . . . . 55 THR HG2 . 16116 1 643 . 1 1 55 55 THR C C 13 173.648 0.5 . 1 . . . . 55 THR C . 16116 1 644 . 1 1 55 55 THR CA C 13 61.875 0.029 . 1 . . . . 55 THR CA . 16116 1 645 . 1 1 55 55 THR CB C 13 69.86 0.048 . 1 . . . . 55 THR CB . 16116 1 646 . 1 1 55 55 THR CG2 C 13 21.371 0.5 . 1 . . . . 55 THR CG2 . 16116 1 647 . 1 1 55 55 THR N N 15 118.624 0 . 1 . . . . 55 THR N . 16116 1 648 . 1 1 56 56 GLU H H 1 8.109 0.006 . 1 . . . . 56 GLU HN . 16116 1 649 . 1 1 56 56 GLU HA H 1 4.592 0.05 . 1 . . . . 56 GLU HA . 16116 1 650 . 1 1 56 56 GLU HB2 H 1 2.174 0.05 . 1 . . . . 56 GLU HB2 . 16116 1 651 . 1 1 56 56 GLU HB3 H 1 2.174 0.05 . 1 . . . . 56 GLU HB3 . 16116 1 652 . 1 1 56 56 GLU CA C 13 58.131 0.5 . 1 . . . . 56 GLU CA . 16116 1 653 . 1 1 56 56 GLU CB C 13 30.616 0.5 . 1 . . . . 56 GLU CB . 16116 1 654 . 1 1 56 56 GLU N N 15 128.453 0 . 1 . . . . 56 GLU N . 16116 1 stop_ save_