data_16117 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16117 _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 . . . 16117 2 Patrick Alexander . . . 16117 3 Yihong Chen . . . 16117 4 Philip Bryan . . . 16117 5 John Orban . . . 16117 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' . 16117 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID evolution . 16117 folding . 16117 NMR . 16117 'protein design' . 16117 'protein structure' . 16117 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16117 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 242 16117 '15N chemical shifts' 59 16117 '1H chemical shifts' 354 16117 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' 16117 1 . . 2010-01-12 2009-01-12 original author 'original release' 16117 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15535 Ga88 16117 BMRB 15537 Gb88 16117 BMRB 16116 Ga95 16117 BMRB 6945 GaWT 16117 BMRB 7280 GbWT 16117 PDB 2KDM 'BMRB Entry Tracking System' 16117 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16117 _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 . . . 16117 1 2 Philip Bryan . N. . 16117 1 3 Yanan He . . . 16117 1 4 John Orban . . . 16117 1 5 David Baker . . . 16117 1 6 Ad Bax . . . 16117 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID evolution 16117 1 folding 16117 1 nmr 16117 1 'protein design' 16117 1 'protein structure' 16117 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16117 _Assembly.ID 1 _Assembly.Name Gb95 _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 . . . 16117 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16117 _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 ; TTYKLILNLKQAKEEAIKEA VDAGTAEKYFKLIANAKTVE GVWTYKDEIKTFTVTE ; _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 17840 . GB98 . . . . . 100.00 56 98.21 98.21 6.65e-28 . . . . 16117 1 2 no BMRB 17841 . entity . . . . . 100.00 56 98.21 98.21 5.72e-28 . . . . 16117 1 3 no PDB 2KDM . "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 9.87e-29 . . . . 16117 1 4 no PDB 2LHD . "Gb98 Solution Structure" . . . . . 100.00 56 98.21 98.21 6.65e-28 . . . . 16117 1 5 no PDB 2LHE . Gb98-T25i,L20a . . . . . 100.00 56 98.21 98.21 5.72e-28 . . . . 16117 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 . 16117 1 2 . THR . 16117 1 3 . TYR . 16117 1 4 . LYS . 16117 1 5 . LEU . 16117 1 6 . ILE . 16117 1 7 . LEU . 16117 1 8 . ASN . 16117 1 9 . LEU . 16117 1 10 . LYS . 16117 1 11 . GLN . 16117 1 12 . ALA . 16117 1 13 . LYS . 16117 1 14 . GLU . 16117 1 15 . GLU . 16117 1 16 . ALA . 16117 1 17 . ILE . 16117 1 18 . LYS . 16117 1 19 . GLU . 16117 1 20 . ALA . 16117 1 21 . VAL . 16117 1 22 . ASP . 16117 1 23 . ALA . 16117 1 24 . GLY . 16117 1 25 . THR . 16117 1 26 . ALA . 16117 1 27 . GLU . 16117 1 28 . LYS . 16117 1 29 . TYR . 16117 1 30 . PHE . 16117 1 31 . LYS . 16117 1 32 . LEU . 16117 1 33 . ILE . 16117 1 34 . ALA . 16117 1 35 . ASN . 16117 1 36 . ALA . 16117 1 37 . LYS . 16117 1 38 . THR . 16117 1 39 . VAL . 16117 1 40 . GLU . 16117 1 41 . GLY . 16117 1 42 . VAL . 16117 1 43 . TRP . 16117 1 44 . THR . 16117 1 45 . TYR . 16117 1 46 . LYS . 16117 1 47 . ASP . 16117 1 48 . GLU . 16117 1 49 . ILE . 16117 1 50 . LYS . 16117 1 51 . THR . 16117 1 52 . PHE . 16117 1 53 . THR . 16117 1 54 . VAL . 16117 1 55 . THR . 16117 1 56 . GLU . 16117 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 16117 1 . THR 2 2 16117 1 . TYR 3 3 16117 1 . LYS 4 4 16117 1 . LEU 5 5 16117 1 . ILE 6 6 16117 1 . LEU 7 7 16117 1 . ASN 8 8 16117 1 . LEU 9 9 16117 1 . LYS 10 10 16117 1 . GLN 11 11 16117 1 . ALA 12 12 16117 1 . LYS 13 13 16117 1 . GLU 14 14 16117 1 . GLU 15 15 16117 1 . ALA 16 16 16117 1 . ILE 17 17 16117 1 . LYS 18 18 16117 1 . GLU 19 19 16117 1 . ALA 20 20 16117 1 . VAL 21 21 16117 1 . ASP 22 22 16117 1 . ALA 23 23 16117 1 . GLY 24 24 16117 1 . THR 25 25 16117 1 . ALA 26 26 16117 1 . GLU 27 27 16117 1 . LYS 28 28 16117 1 . TYR 29 29 16117 1 . PHE 30 30 16117 1 . LYS 31 31 16117 1 . LEU 32 32 16117 1 . ILE 33 33 16117 1 . ALA 34 34 16117 1 . ASN 35 35 16117 1 . ALA 36 36 16117 1 . LYS 37 37 16117 1 . THR 38 38 16117 1 . VAL 39 39 16117 1 . GLU 40 40 16117 1 . GLY 41 41 16117 1 . VAL 42 42 16117 1 . TRP 43 43 16117 1 . THR 44 44 16117 1 . TYR 45 45 16117 1 . LYS 46 46 16117 1 . ASP 47 47 16117 1 . GLU 48 48 16117 1 . ILE 49 49 16117 1 . LYS 50 50 16117 1 . THR 51 51 16117 1 . PHE 52 52 16117 1 . THR 53 53 16117 1 . VAL 54 54 16117 1 . THR 55 55 16117 1 . GLU 56 56 16117 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 16117 _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 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16117 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 16117 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16117 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Gb95 _Sample.Sf_category sample _Sample.Sf_framecode Gb95 _Sample.Entry_ID 16117 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.15~0.3 mM Gb95 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 Gb95 '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.15-0.3 . . mM . . . . 16117 1 2 'potassium phosphate pH 7.2' 'natural abundance' . . . . . . 100 . . mM . . . . 16117 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16117 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16117 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 16117 _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 16117 1 pH 7.2 0.1 pH 16117 1 pressure 1 . atm 16117 1 temperature 293 0.1 K 16117 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16117 _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' . . 16117 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16117 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16117 _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' . . 16117 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16117 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16117 _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' . . 16117 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16117 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16117 _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 . . 16117 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16117 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 16117 _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 16117 _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' . . 16117 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 16117 _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 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 2 '3D HNCACB' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 7 '3D HNCO' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 9 '3D 1H-13C NOESY(aliphatic)' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 1 10 '3D 1H-13C NOESY(aromatic)' no . . . . . . . . . . 1 $Gb95 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16117 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 16117 _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 . . . . . . . . . 16117 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16117 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16117 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 16117 _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' . . . 16117 1 2 '3D HNCACB' . . . 16117 1 3 '3D CBCA(CO)NH' . . . 16117 1 4 '3D HBHA(CO)NH' . . . 16117 1 5 '3D H(CCO)NH' . . . 16117 1 6 '3D C(CO)NH' . . . 16117 1 7 '3D HNCO' . . . 16117 1 8 '3D 1H-15N NOESY' . . . 16117 1 9 '3D 1H-13C NOESY(aliphatic)' . . . 16117 1 10 '3D 1H-13C NOESY(aromatic)' . . . 16117 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 HA H 1 4.205 0.001 . 1 . . . . 1 THR HA . 16117 1 2 . 1 1 1 1 THR HB H 1 3.928 0.022 . 1 . . . . 1 THR HB . 16117 1 3 . 1 1 1 1 THR HG21 H 1 0.935 0.073 . 1 . . . . 1 THR HG2 . 16117 1 4 . 1 1 1 1 THR HG22 H 1 0.935 0.073 . 1 . . . . 1 THR HG2 . 16117 1 5 . 1 1 1 1 THR HG23 H 1 0.935 0.073 . 1 . . . . 1 THR HG2 . 16117 1 6 . 1 1 1 1 THR CA C 13 62.469 0.5 . 1 . . . . 1 THR CA . 16117 1 7 . 1 1 1 1 THR CB C 13 69.915 0.5 . 1 . . . . 1 THR CB . 16117 1 8 . 1 1 1 1 THR CG2 C 13 21.019 0.5 . 1 . . . . 1 THR CG2 . 16117 1 9 . 1 1 2 2 THR H H 1 8.931 0.022 . 1 . . . . 2 THR HN . 16117 1 10 . 1 1 2 2 THR HA H 1 4.504 0.005 . 1 . . . . 2 THR HA . 16117 1 11 . 1 1 2 2 THR HB H 1 4.07 0.098 . 1 . . . . 2 THR HB . 16117 1 12 . 1 1 2 2 THR HG21 H 1 1.262 0.045 . 1 . . . . 2 THR HG2 . 16117 1 13 . 1 1 2 2 THR HG22 H 1 1.262 0.045 . 1 . . . . 2 THR HG2 . 16117 1 14 . 1 1 2 2 THR HG23 H 1 1.262 0.045 . 1 . . . . 2 THR HG2 . 16117 1 15 . 1 1 2 2 THR C C 13 172.828 0.5 . 1 . . . . 2 THR C . 16117 1 16 . 1 1 2 2 THR CA C 13 63.506 0.083 . 1 . . . . 2 THR CA . 16117 1 17 . 1 1 2 2 THR CB C 13 68.833 0.042 . 1 . . . . 2 THR CB . 16117 1 18 . 1 1 2 2 THR CG2 C 13 22.834 0.5 . 1 . . . . 2 THR CG2 . 16117 1 19 . 1 1 2 2 THR N N 15 124.414 0.03 . 1 . . . . 2 THR N . 16117 1 20 . 1 1 3 3 TYR H H 1 9.041 0.019 . 1 . . . . 3 TYR HN . 16117 1 21 . 1 1 3 3 TYR HA H 1 5.453 0.01 . 1 . . . . 3 TYR HA . 16117 1 22 . 1 1 3 3 TYR HB2 H 1 3.485 0.019 . 2 . . . . 3 TYR HB2 . 16117 1 23 . 1 1 3 3 TYR HB3 H 1 3.319 0.036 . 2 . . . . 3 TYR HB3 . 16117 1 24 . 1 1 3 3 TYR HD1 H 1 7.315 0.037 . 1 . . . . 3 TYR HD1 . 16117 1 25 . 1 1 3 3 TYR HD2 H 1 7.315 0.037 . 1 . . . . 3 TYR HD2 . 16117 1 26 . 1 1 3 3 TYR C C 13 174.672 0.5 . 1 . . . . 3 TYR C . 16117 1 27 . 1 1 3 3 TYR CA C 13 57.886 0.027 . 1 . . . . 3 TYR CA . 16117 1 28 . 1 1 3 3 TYR CB C 13 42.295 0.052 . 1 . . . . 3 TYR CB . 16117 1 29 . 1 1 3 3 TYR CD1 C 13 132.733 0.5 . 1 . . . . 3 TYR CD# . 16117 1 30 . 1 1 3 3 TYR CD2 C 13 132.733 0.5 . 1 . . . . 3 TYR CD# . 16117 1 31 . 1 1 3 3 TYR N N 15 127.469 0.029 . 1 . . . . 3 TYR N . 16117 1 32 . 1 1 4 4 LYS H H 1 9.046 0.014 . 1 . . . . 4 LYS HN . 16117 1 33 . 1 1 4 4 LYS HA H 1 5.547 0.017 . 1 . . . . 4 LYS HA . 16117 1 34 . 1 1 4 4 LYS HB2 H 1 2.075 0.019 . 2 . . . . 4 LYS HB2 . 16117 1 35 . 1 1 4 4 LYS HB3 H 1 2.011 0.008 . 2 . . . . 4 LYS HB3 . 16117 1 36 . 1 1 4 4 LYS HE2 H 1 2.966 0.003 . 1 . . . . 4 LYS HE2 . 16117 1 37 . 1 1 4 4 LYS HE3 H 1 2.966 0.003 . 1 . . . . 4 LYS HE3 . 16117 1 38 . 1 1 4 4 LYS HG2 H 1 1.531 0.033 . 1 . . . . 4 LYS HG2 . 16117 1 39 . 1 1 4 4 LYS HG3 H 1 1.531 0.033 . 1 . . . . 4 LYS HG3 . 16117 1 40 . 1 1 4 4 LYS C C 13 173.092 0.5 . 1 . . . . 4 LYS C . 16117 1 41 . 1 1 4 4 LYS CA C 13 55.112 0.039 . 1 . . . . 4 LYS CA . 16117 1 42 . 1 1 4 4 LYS CB C 13 35.889 0.034 . 1 . . . . 4 LYS CB . 16117 1 43 . 1 1 4 4 LYS CD C 13 30.328 0.5 . 1 . . . . 4 LYS CD . 16117 1 44 . 1 1 4 4 LYS CE C 13 41.276 0.5 . 1 . . . . 4 LYS CE . 16117 1 45 . 1 1 4 4 LYS CG C 13 25.703 0.5 . 1 . . . . 4 LYS CG . 16117 1 46 . 1 1 4 4 LYS N N 15 121.164 0.017 . 1 . . . . 4 LYS N . 16117 1 47 . 1 1 5 5 LEU H H 1 9.017 0.041 . 1 . . . . 5 LEU HN . 16117 1 48 . 1 1 5 5 LEU HA H 1 5.095 0.025 . 1 . . . . 5 LEU HA . 16117 1 49 . 1 1 5 5 LEU HB2 H 1 1.049 0.023 . 2 . . . . 5 LEU HB2 . 16117 1 50 . 1 1 5 5 LEU HB3 H 1 -0.842 0.016 . 2 . . . . 5 LEU HB3 . 16117 1 51 . 1 1 5 5 LEU HD11 H 1 0.379 0.003 . 2 . . . . 5 LEU HD1 . 16117 1 52 . 1 1 5 5 LEU HD12 H 1 0.379 0.003 . 2 . . . . 5 LEU HD1 . 16117 1 53 . 1 1 5 5 LEU HD13 H 1 0.379 0.003 . 2 . . . . 5 LEU HD1 . 16117 1 54 . 1 1 5 5 LEU HD21 H 1 0.632 0.017 . 2 . . . . 5 LEU HD2 . 16117 1 55 . 1 1 5 5 LEU HD22 H 1 0.632 0.017 . 2 . . . . 5 LEU HD2 . 16117 1 56 . 1 1 5 5 LEU HD23 H 1 0.632 0.017 . 2 . . . . 5 LEU HD2 . 16117 1 57 . 1 1 5 5 LEU HG H 1 1.612 0.014 . 1 . . . . 5 LEU HG . 16117 1 58 . 1 1 5 5 LEU C C 13 174.914 0.5 . 1 . . . . 5 LEU C . 16117 1 59 . 1 1 5 5 LEU CA C 13 52.648 0.041 . 1 . . . . 5 LEU CA . 16117 1 60 . 1 1 5 5 LEU CB C 13 43.729 0.071 . 1 . . . . 5 LEU CB . 16117 1 61 . 1 1 5 5 LEU CD2 C 13 24.064 0.5 . 1 . . . . 5 LEU CD2 . 16117 1 62 . 1 1 5 5 LEU CG C 13 25.586 0.5 . 1 . . . . 5 LEU CG . 16117 1 63 . 1 1 5 5 LEU N N 15 126.371 0.045 . 1 . . . . 5 LEU N . 16117 1 64 . 1 1 6 6 ILE H H 1 9.129 0.02 . 1 . . . . 6 ILE HN . 16117 1 65 . 1 1 6 6 ILE HA H 1 4.502 0.018 . 1 . . . . 6 ILE HA . 16117 1 66 . 1 1 6 6 ILE HB H 1 1.988 0.009 . 1 . . . . 6 ILE HB . 16117 1 67 . 1 1 6 6 ILE HD11 H 1 0.859 0.005 . 1 . . . . 6 ILE HD1 . 16117 1 68 . 1 1 6 6 ILE HD12 H 1 0.859 0.005 . 1 . . . . 6 ILE HD1 . 16117 1 69 . 1 1 6 6 ILE HD13 H 1 0.859 0.005 . 1 . . . . 6 ILE HD1 . 16117 1 70 . 1 1 6 6 ILE C C 13 174.654 0.5 . 1 . . . . 6 ILE C . 16117 1 71 . 1 1 6 6 ILE CA C 13 60.366 0.043 . 1 . . . . 6 ILE CA . 16117 1 72 . 1 1 6 6 ILE CB C 13 38.76 0.013 . 1 . . . . 6 ILE CB . 16117 1 73 . 1 1 6 6 ILE CD1 C 13 12.238 0.5 . 1 . . . . 6 ILE CD1 . 16117 1 74 . 1 1 6 6 ILE CG1 C 13 27.049 0.5 . 1 . . . . 6 ILE CG1 . 16117 1 75 . 1 1 6 6 ILE CG2 C 13 16.921 0.5 . 1 . . . . 6 ILE CG2 . 16117 1 76 . 1 1 6 6 ILE N N 15 126.264 0.027 . 1 . . . . 6 ILE N . 16117 1 77 . 1 1 7 7 LEU H H 1 8.956 0.039 . 1 . . . . 7 LEU HN . 16117 1 78 . 1 1 7 7 LEU HA H 1 4.57 0.027 . 1 . . . . 7 LEU HA . 16117 1 79 . 1 1 7 7 LEU HB2 H 1 1.761 0.033 . 2 . . . . 7 LEU HB2 . 16117 1 80 . 1 1 7 7 LEU HB3 H 1 1.27 0.021 . 2 . . . . 7 LEU HB3 . 16117 1 81 . 1 1 7 7 LEU HD11 H 1 0.728 0.037 . 2 . . . . 7 LEU HD1 . 16117 1 82 . 1 1 7 7 LEU HD12 H 1 0.728 0.037 . 2 . . . . 7 LEU HD1 . 16117 1 83 . 1 1 7 7 LEU HD13 H 1 0.728 0.037 . 2 . . . . 7 LEU HD1 . 16117 1 84 . 1 1 7 7 LEU C C 13 174.493 0.5 . 1 . . . . 7 LEU C . 16117 1 85 . 1 1 7 7 LEU CA C 13 53.644 0.037 . 1 . . . . 7 LEU CA . 16117 1 86 . 1 1 7 7 LEU CB C 13 41.339 0.01 . 1 . . . . 7 LEU CB . 16117 1 87 . 1 1 7 7 LEU CD1 C 13 24.649 0.5 . 1 . . . . 7 LEU CD1 . 16117 1 88 . 1 1 7 7 LEU CG C 13 26.171 0.5 . 1 . . . . 7 LEU CG . 16117 1 89 . 1 1 7 7 LEU N N 15 126.422 0.028 . 1 . . . . 7 LEU N . 16117 1 90 . 1 1 8 8 ASN H H 1 9.065 0.025 . 1 . . . . 8 ASN HN . 16117 1 91 . 1 1 8 8 ASN HA H 1 5.181 0.014 . 1 . . . . 8 ASN HA . 16117 1 92 . 1 1 8 8 ASN HB2 H 1 3.006 0.025 . 2 . . . . 8 ASN HB2 . 16117 1 93 . 1 1 8 8 ASN HB3 H 1 2.666 0.02 . 2 . . . . 8 ASN HB3 . 16117 1 94 . 1 1 8 8 ASN HD21 H 1 7.137 0.041 . 2 . . . . 8 ASN HD21 . 16117 1 95 . 1 1 8 8 ASN HD22 H 1 6.808 0.001 . 2 . . . . 8 ASN HD22 . 16117 1 96 . 1 1 8 8 ASN C C 13 174.434 0.5 . 1 . . . . 8 ASN C . 16117 1 97 . 1 1 8 8 ASN CA C 13 51.851 0.025 . 1 . . . . 8 ASN CA . 16117 1 98 . 1 1 8 8 ASN CB C 13 37.869 0.012 . 1 . . . . 8 ASN CB . 16117 1 99 . 1 1 8 8 ASN N N 15 125.633 0.028 . 1 . . . . 8 ASN N . 16117 1 100 . 1 1 8 8 ASN ND2 N 15 111.47 0.013 . 1 . . . . 8 ASN ND2 . 16117 1 101 . 1 1 9 9 LEU H H 1 7.72 0.028 . 1 . . . . 9 LEU HN . 16117 1 102 . 1 1 9 9 LEU HA H 1 4.754 0.026 . 1 . . . . 9 LEU HA . 16117 1 103 . 1 1 9 9 LEU HB2 H 1 2.105 0.029 . 2 . . . . 9 LEU HB2 . 16117 1 104 . 1 1 9 9 LEU HB3 H 1 1.881 0.06 . 2 . . . . 9 LEU HB3 . 16117 1 105 . 1 1 9 9 LEU HD11 H 1 0.891 0.016 . 2 . . . . 9 LEU HD1 . 16117 1 106 . 1 1 9 9 LEU HD12 H 1 0.891 0.016 . 2 . . . . 9 LEU HD1 . 16117 1 107 . 1 1 9 9 LEU HD13 H 1 0.891 0.016 . 2 . . . . 9 LEU HD1 . 16117 1 108 . 1 1 9 9 LEU HG H 1 1.573 0.011 . 1 . . . . 9 LEU HG . 16117 1 109 . 1 1 9 9 LEU C C 13 177.207 0.5 . 1 . . . . 9 LEU C . 16117 1 110 . 1 1 9 9 LEU CA C 13 53.431 0.025 . 1 . . . . 9 LEU CA . 16117 1 111 . 1 1 9 9 LEU CB C 13 41.451 0.03 . 1 . . . . 9 LEU CB . 16117 1 112 . 1 1 9 9 LEU CD1 C 13 22.659 0.5 . 1 . . . . 9 LEU CD1 . 16117 1 113 . 1 1 9 9 LEU CG C 13 26.054 0.5 . 1 . . . . 9 LEU CG . 16117 1 114 . 1 1 9 9 LEU N N 15 121.516 0.01 . 1 . . . . 9 LEU N . 16117 1 115 . 1 1 10 10 LYS H H 1 9.251 0.028 . 1 . . . . 10 LYS HN . 16117 1 116 . 1 1 10 10 LYS HA H 1 4.034 0.024 . 1 . . . . 10 LYS HA . 16117 1 117 . 1 1 10 10 LYS HB2 H 1 1.897 0.034 . 1 . . . . 10 LYS HB2 . 16117 1 118 . 1 1 10 10 LYS HB3 H 1 1.897 0.034 . 1 . . . . 10 LYS HB3 . 16117 1 119 . 1 1 10 10 LYS HE2 H 1 3.23 0.025 . 1 . . . . 10 LYS HE2 . 16117 1 120 . 1 1 10 10 LYS HE3 H 1 3.23 0.025 . 1 . . . . 10 LYS HE3 . 16117 1 121 . 1 1 10 10 LYS HG2 H 1 1.58 0.048 . 1 . . . . 10 LYS HG2 . 16117 1 122 . 1 1 10 10 LYS HG3 H 1 1.58 0.048 . 1 . . . . 10 LYS HG3 . 16117 1 123 . 1 1 10 10 LYS C C 13 179.205 0.5 . 1 . . . . 10 LYS C . 16117 1 124 . 1 1 10 10 LYS CA C 13 59.72 0.028 . 1 . . . . 10 LYS CA . 16117 1 125 . 1 1 10 10 LYS CB C 13 31.834 0.012 . 1 . . . . 10 LYS CB . 16117 1 126 . 1 1 10 10 LYS CE C 13 40.983 0.5 . 1 . . . . 10 LYS CE . 16117 1 127 . 1 1 10 10 LYS CG C 13 26.054 0.5 . 1 . . . . 10 LYS CG . 16117 1 128 . 1 1 10 10 LYS N N 15 120.915 0.024 . 1 . . . . 10 LYS N . 16117 1 129 . 1 1 11 11 GLN H H 1 8.566 0.031 . 1 . . . . 11 GLN HN . 16117 1 130 . 1 1 11 11 GLN HA H 1 4.447 0.006 . 1 . . . . 11 GLN HA . 16117 1 131 . 1 1 11 11 GLN HB2 H 1 2.333 0.028 . 2 . . . . 11 GLN HB2 . 16117 1 132 . 1 1 11 11 GLN HB3 H 1 2.026 0.015 . 2 . . . . 11 GLN HB3 . 16117 1 133 . 1 1 11 11 GLN HE21 H 1 7.637 0.048 . 2 . . . . 11 GLN HE21 . 16117 1 134 . 1 1 11 11 GLN HE22 H 1 6.918 0.004 . 2 . . . . 11 GLN HE22 . 16117 1 135 . 1 1 11 11 GLN HG2 H 1 2.405 0.022 . 1 . . . . 11 GLN HG2 . 16117 1 136 . 1 1 11 11 GLN HG3 H 1 2.405 0.022 . 1 . . . . 11 GLN HG3 . 16117 1 137 . 1 1 11 11 GLN C C 13 175.378 0.5 . 1 . . . . 11 GLN C . 16117 1 138 . 1 1 11 11 GLN CA C 13 56.019 0.02 . 1 . . . . 11 GLN CA . 16117 1 139 . 1 1 11 11 GLN CB C 13 29.175 0.024 . 1 . . . . 11 GLN CB . 16117 1 140 . 1 1 11 11 GLN CG C 13 34.192 0.5 . 1 . . . . 11 GLN CG . 16117 1 141 . 1 1 11 11 GLN N N 15 113.391 0.016 . 1 . . . . 11 GLN N . 16117 1 142 . 1 1 11 11 GLN NE2 N 15 112.169 0.029 . 1 . . . . 11 GLN NE2 . 16117 1 143 . 1 1 12 12 ALA H H 1 7.186 0.026 . 1 . . . . 12 ALA HN . 16117 1 144 . 1 1 12 12 ALA HA H 1 4.506 0.01 . 1 . . . . 12 ALA HA . 16117 1 145 . 1 1 12 12 ALA HB1 H 1 1.439 0.027 . 1 . . . . 12 ALA HB . 16117 1 146 . 1 1 12 12 ALA HB2 H 1 1.439 0.027 . 1 . . . . 12 ALA HB . 16117 1 147 . 1 1 12 12 ALA HB3 H 1 1.439 0.027 . 1 . . . . 12 ALA HB . 16117 1 148 . 1 1 12 12 ALA C C 13 174.369 0.5 . 1 . . . . 12 ALA C . 16117 1 149 . 1 1 12 12 ALA CA C 13 52.485 0.038 . 1 . . . . 12 ALA CA . 16117 1 150 . 1 1 12 12 ALA CB C 13 21.424 0.026 . 1 . . . . 12 ALA CB . 16117 1 151 . 1 1 12 12 ALA N N 15 120.106 0.005 . 1 . . . . 12 ALA N . 16117 1 152 . 1 1 13 13 LYS H H 1 8.298 0.033 . 1 . . . . 13 LYS HN . 16117 1 153 . 1 1 13 13 LYS HA H 1 5.392 0.009 . 1 . . . . 13 LYS HA . 16117 1 154 . 1 1 13 13 LYS HB2 H 1 1.83 0.052 . 1 . . . . 13 LYS HB2 . 16117 1 155 . 1 1 13 13 LYS HB3 H 1 1.83 0.052 . 1 . . . . 13 LYS HB3 . 16117 1 156 . 1 1 13 13 LYS HG2 H 1 1.493 0.037 . 1 . . . . 13 LYS HG2 . 16117 1 157 . 1 1 13 13 LYS HG3 H 1 1.493 0.037 . 1 . . . . 13 LYS HG3 . 16117 1 158 . 1 1 13 13 LYS C C 13 176.285 0.5 . 1 . . . . 13 LYS C . 16117 1 159 . 1 1 13 13 LYS CA C 13 55.138 0.039 . 1 . . . . 13 LYS CA . 16117 1 160 . 1 1 13 13 LYS CB C 13 33.656 0.015 . 1 . . . . 13 LYS CB . 16117 1 161 . 1 1 13 13 LYS CD C 13 29.625 0.5 . 1 . . . . 13 LYS CD . 16117 1 162 . 1 1 13 13 LYS CE C 13 43.208 0.5 . 1 . . . . 13 LYS CE . 16117 1 163 . 1 1 13 13 LYS CG C 13 24.591 0.5 . 1 . . . . 13 LYS CG . 16117 1 164 . 1 1 13 13 LYS N N 15 120.804 0.022 . 1 . . . . 13 LYS N . 16117 1 165 . 1 1 14 14 GLU H H 1 8.64 0.023 . 1 . . . . 14 GLU HN . 16117 1 166 . 1 1 14 14 GLU HA H 1 4.879 0.031 . 1 . . . . 14 GLU HA . 16117 1 167 . 1 1 14 14 GLU HB2 H 1 2.177 0.05 . 2 . . . . 14 GLU HB2 . 16117 1 168 . 1 1 14 14 GLU HB3 H 1 1.938 0.024 . 2 . . . . 14 GLU HB3 . 16117 1 169 . 1 1 14 14 GLU HG2 H 1 2.28 0.05 . 1 . . . . 14 GLU HG2 . 16117 1 170 . 1 1 14 14 GLU HG3 H 1 2.28 0.05 . 1 . . . . 14 GLU HG3 . 16117 1 171 . 1 1 14 14 GLU C C 13 174.032 0.5 . 1 . . . . 14 GLU C . 16117 1 172 . 1 1 14 14 GLU CA C 13 54.909 0.025 . 1 . . . . 14 GLU CA . 16117 1 173 . 1 1 14 14 GLU CB C 13 34.407 0.08 . 1 . . . . 14 GLU CB . 16117 1 174 . 1 1 14 14 GLU CG C 13 36.709 0.5 . 1 . . . . 14 GLU CG . 16117 1 175 . 1 1 14 14 GLU N N 15 123.45 0.026 . 1 . . . . 14 GLU N . 16117 1 176 . 1 1 15 15 GLU H H 1 8.642 0.024 . 1 . . . . 15 GLU HN . 16117 1 177 . 1 1 15 15 GLU HA H 1 5.631 0.019 . 1 . . . . 15 GLU HA . 16117 1 178 . 1 1 15 15 GLU HB2 H 1 2.068 0.033 . 1 . . . . 15 GLU HB2 . 16117 1 179 . 1 1 15 15 GLU HB3 H 1 2.068 0.033 . 1 . . . . 15 GLU HB3 . 16117 1 180 . 1 1 15 15 GLU HG2 H 1 2.218 0.051 . 1 . . . . 15 GLU HG2 . 16117 1 181 . 1 1 15 15 GLU HG3 H 1 2.218 0.051 . 1 . . . . 15 GLU HG3 . 16117 1 182 . 1 1 15 15 GLU C C 13 175.503 0.5 . 1 . . . . 15 GLU C . 16117 1 183 . 1 1 15 15 GLU CA C 13 54.638 0.028 . 1 . . . . 15 GLU CA . 16117 1 184 . 1 1 15 15 GLU CB C 13 34.147 0.012 . 1 . . . . 15 GLU CB . 16117 1 185 . 1 1 15 15 GLU CG C 13 37.002 0.5 . 1 . . . . 15 GLU CG . 16117 1 186 . 1 1 15 15 GLU N N 15 120.056 0.023 . 1 . . . . 15 GLU N . 16117 1 187 . 1 1 16 16 ALA H H 1 9.166 0.029 . 1 . . . . 16 ALA HN . 16117 1 188 . 1 1 16 16 ALA HA H 1 4.981 0.037 . 1 . . . . 16 ALA HA . 16117 1 189 . 1 1 16 16 ALA HB1 H 1 1.642 0.006 . 1 . . . . 16 ALA HB . 16117 1 190 . 1 1 16 16 ALA HB2 H 1 1.642 0.006 . 1 . . . . 16 ALA HB . 16117 1 191 . 1 1 16 16 ALA HB3 H 1 1.642 0.006 . 1 . . . . 16 ALA HB . 16117 1 192 . 1 1 16 16 ALA C C 13 175.027 0.5 . 1 . . . . 16 ALA C . 16117 1 193 . 1 1 16 16 ALA CA C 13 51.324 0.034 . 1 . . . . 16 ALA CA . 16117 1 194 . 1 1 16 16 ALA CB C 13 22.552 0.013 . 1 . . . . 16 ALA CB . 16117 1 195 . 1 1 16 16 ALA N N 15 124.648 0.006 . 1 . . . . 16 ALA N . 16117 1 196 . 1 1 17 17 ILE H H 1 8.645 0.028 . 1 . . . . 17 ILE HN . 16117 1 197 . 1 1 17 17 ILE HA H 1 5.672 0.027 . 1 . . . . 17 ILE HA . 16117 1 198 . 1 1 17 17 ILE HB H 1 1.987 0.01 . 1 . . . . 17 ILE HB . 16117 1 199 . 1 1 17 17 ILE HD11 H 1 0.7 0.029 . 1 . . . . 17 ILE HD1 . 16117 1 200 . 1 1 17 17 ILE HD12 H 1 0.7 0.029 . 1 . . . . 17 ILE HD1 . 16117 1 201 . 1 1 17 17 ILE HD13 H 1 0.7 0.029 . 1 . . . . 17 ILE HD1 . 16117 1 202 . 1 1 17 17 ILE HG12 H 1 1.317 0.018 . 1 . . . . 17 ILE HG12 . 16117 1 203 . 1 1 17 17 ILE HG13 H 1 1.317 0.018 . 1 . . . . 17 ILE HG13 . 16117 1 204 . 1 1 17 17 ILE HG21 H 1 1.083 0.027 . 1 . . . . 17 ILE HG2 . 16117 1 205 . 1 1 17 17 ILE HG22 H 1 1.083 0.027 . 1 . . . . 17 ILE HG2 . 16117 1 206 . 1 1 17 17 ILE HG23 H 1 1.083 0.027 . 1 . . . . 17 ILE HG2 . 16117 1 207 . 1 1 17 17 ILE C C 13 175.737 0.5 . 1 . . . . 17 ILE C . 16117 1 208 . 1 1 17 17 ILE CA C 13 59.733 0.036 . 1 . . . . 17 ILE CA . 16117 1 209 . 1 1 17 17 ILE CB C 13 42.219 0.012 . 1 . . . . 17 ILE CB . 16117 1 210 . 1 1 17 17 ILE CD1 C 13 12.589 0.5 . 1 . . . . 17 ILE CD1 . 16117 1 211 . 1 1 17 17 ILE CG1 C 13 27.167 0.5 . 1 . . . . 17 ILE CG1 . 16117 1 212 . 1 1 17 17 ILE CG2 C 13 17.917 0.5 . 1 . . . . 17 ILE CG2 . 16117 1 213 . 1 1 17 17 ILE N N 15 116.684 0.017 . 1 . . . . 17 ILE N . 16117 1 214 . 1 1 18 18 LYS H H 1 9.243 0.025 . 1 . . . . 18 LYS HN . 16117 1 215 . 1 1 18 18 LYS HA H 1 4.548 0.016 . 1 . . . . 18 LYS HA . 16117 1 216 . 1 1 18 18 LYS HB2 H 1 1.626 0.047 . 2 . . . . 18 LYS HB2 . 16117 1 217 . 1 1 18 18 LYS HB3 H 1 1.467 0.022 . 2 . . . . 18 LYS HB3 . 16117 1 218 . 1 1 18 18 LYS HD2 H 1 1.072 0.056 . 1 . . . . 18 LYS HD2 . 16117 1 219 . 1 1 18 18 LYS HD3 H 1 1.072 0.056 . 1 . . . . 18 LYS HD3 . 16117 1 220 . 1 1 18 18 LYS HG2 H 1 0.548 0.037 . 1 . . . . 18 LYS HG2 . 16117 1 221 . 1 1 18 18 LYS HG3 H 1 0.548 0.037 . 1 . . . . 18 LYS HG3 . 16117 1 222 . 1 1 18 18 LYS C C 13 174.039 0.5 . 1 . . . . 18 LYS C . 16117 1 223 . 1 1 18 18 LYS CA C 13 54.956 0.006 . 1 . . . . 18 LYS CA . 16117 1 224 . 1 1 18 18 LYS CB C 13 37.101 0.018 . 1 . . . . 18 LYS CB . 16117 1 225 . 1 1 18 18 LYS CD C 13 27.225 0.5 . 1 . . . . 18 LYS CD . 16117 1 226 . 1 1 18 18 LYS CE C 13 42.622 0.5 . 1 . . . . 18 LYS CE . 16117 1 227 . 1 1 18 18 LYS CG C 13 23.83 0.5 . 1 . . . . 18 LYS CG . 16117 1 228 . 1 1 18 18 LYS N N 15 123.578 0.024 . 1 . . . . 18 LYS N . 16117 1 229 . 1 1 19 19 GLU H H 1 8.812 0.013 . 1 . . . . 19 GLU HN . 16117 1 230 . 1 1 19 19 GLU HA H 1 5.184 0.017 . 1 . . . . 19 GLU HA . 16117 1 231 . 1 1 19 19 GLU HB2 H 1 2.012 0.024 . 1 . . . . 19 GLU HB2 . 16117 1 232 . 1 1 19 19 GLU HB3 H 1 2.012 0.024 . 1 . . . . 19 GLU HB3 . 16117 1 233 . 1 1 19 19 GLU C C 13 175.912 0.5 . 1 . . . . 19 GLU C . 16117 1 234 . 1 1 19 19 GLU CA C 13 55.34 0.027 . 1 . . . . 19 GLU CA . 16117 1 235 . 1 1 19 19 GLU CB C 13 29.224 0.039 . 1 . . . . 19 GLU CB . 16117 1 236 . 1 1 19 19 GLU CG C 13 35.597 0.5 . 1 . . . . 19 GLU CG . 16117 1 237 . 1 1 19 19 GLU N N 15 129.72 0.012 . 1 . . . . 19 GLU N . 16117 1 238 . 1 1 20 20 ALA H H 1 9.425 0.02 . 1 . . . . 20 ALA HN . 16117 1 239 . 1 1 20 20 ALA HA H 1 4.935 0.003 . 1 . . . . 20 ALA HA . 16117 1 240 . 1 1 20 20 ALA HB1 H 1 1.428 0.017 . 1 . . . . 20 ALA HB . 16117 1 241 . 1 1 20 20 ALA HB2 H 1 1.428 0.017 . 1 . . . . 20 ALA HB . 16117 1 242 . 1 1 20 20 ALA HB3 H 1 1.428 0.017 . 1 . . . . 20 ALA HB . 16117 1 243 . 1 1 20 20 ALA C C 13 177.376 0.5 . 1 . . . . 20 ALA C . 16117 1 244 . 1 1 20 20 ALA CA C 13 51.128 0.091 . 1 . . . . 20 ALA CA . 16117 1 245 . 1 1 20 20 ALA CB C 13 23.405 0.041 . 1 . . . . 20 ALA CB . 16117 1 246 . 1 1 20 20 ALA N N 15 127.622 0.056 . 1 . . . . 20 ALA N . 16117 1 247 . 1 1 21 21 VAL H H 1 8.62 0.026 . 1 . . . . 21 VAL HN . 16117 1 248 . 1 1 21 21 VAL HA H 1 4.262 0.032 . 1 . . . . 21 VAL HA . 16117 1 249 . 1 1 21 21 VAL HB H 1 2.307 0.013 . 1 . . . . 21 VAL HB . 16117 1 250 . 1 1 21 21 VAL HG11 H 1 1.11 0.001 . 2 . . . . 21 VAL HG1 . 16117 1 251 . 1 1 21 21 VAL HG12 H 1 1.11 0.001 . 2 . . . . 21 VAL HG1 . 16117 1 252 . 1 1 21 21 VAL HG13 H 1 1.11 0.001 . 2 . . . . 21 VAL HG1 . 16117 1 253 . 1 1 21 21 VAL C C 13 175.539 0.5 . 1 . . . . 21 VAL C . 16117 1 254 . 1 1 21 21 VAL CA C 13 63.598 0.054 . 1 . . . . 21 VAL CA . 16117 1 255 . 1 1 21 21 VAL CB C 13 31.839 0.029 . 1 . . . . 21 VAL CB . 16117 1 256 . 1 1 21 21 VAL CG1 C 13 20.376 0.5 . 1 . . . . 21 VAL CG1 . 16117 1 257 . 1 1 21 21 VAL N N 15 115.529 0.006 . 1 . . . . 21 VAL N . 16117 1 258 . 1 1 22 22 ASP H H 1 7.405 0.021 . 1 . . . . 22 ASP HN . 16117 1 259 . 1 1 22 22 ASP HA H 1 4.946 0.003 . 1 . . . . 22 ASP HA . 16117 1 260 . 1 1 22 22 ASP HB2 H 1 3.079 0.02 . 1 . . . . 22 ASP HB2 . 16117 1 261 . 1 1 22 22 ASP HB3 H 1 3.079 0.02 . 1 . . . . 22 ASP HB3 . 16117 1 262 . 1 1 22 22 ASP C C 13 174.734 0.5 . 1 . . . . 22 ASP C . 16117 1 263 . 1 1 22 22 ASP CA C 13 52.601 0.072 . 1 . . . . 22 ASP CA . 16117 1 264 . 1 1 22 22 ASP CB C 13 42.748 0.063 . 1 . . . . 22 ASP CB . 16117 1 265 . 1 1 22 22 ASP N N 15 115.513 0.022 . 1 . . . . 22 ASP N . 16117 1 266 . 1 1 23 23 ALA H H 1 8.614 0.019 . 1 . . . . 23 ALA HN . 16117 1 267 . 1 1 23 23 ALA HA H 1 3.294 0.035 . 1 . . . . 23 ALA HA . 16117 1 268 . 1 1 23 23 ALA HB1 H 1 1.309 0.014 . 1 . . . . 23 ALA HB . 16117 1 269 . 1 1 23 23 ALA HB2 H 1 1.309 0.014 . 1 . . . . 23 ALA HB . 16117 1 270 . 1 1 23 23 ALA HB3 H 1 1.309 0.014 . 1 . . . . 23 ALA HB . 16117 1 271 . 1 1 23 23 ALA C C 13 179.849 0.5 . 1 . . . . 23 ALA C . 16117 1 272 . 1 1 23 23 ALA CA C 13 54.858 0.039 . 1 . . . . 23 ALA CA . 16117 1 273 . 1 1 23 23 ALA CB C 13 17.424 0.039 . 1 . . . . 23 ALA CB . 16117 1 274 . 1 1 23 23 ALA N N 15 121.829 0.035 . 1 . . . . 23 ALA N . 16117 1 275 . 1 1 24 24 GLY H H 1 8.555 0.017 . 1 . . . . 24 GLY HN . 16117 1 276 . 1 1 24 24 GLY HA2 H 1 3.851 0.014 . 1 . . . . 24 GLY HA2 . 16117 1 277 . 1 1 24 24 GLY HA3 H 1 3.851 0.014 . 1 . . . . 24 GLY HA3 . 16117 1 278 . 1 1 24 24 GLY C C 13 177.142 0.5 . 1 . . . . 24 GLY C . 16117 1 279 . 1 1 24 24 GLY CA C 13 46.839 0.012 . 1 . . . . 24 GLY CA . 16117 1 280 . 1 1 24 24 GLY N N 15 106.435 0.004 . 1 . . . . 24 GLY N . 16117 1 281 . 1 1 25 25 THR H H 1 8.241 0.028 . 1 . . . . 25 THR HN . 16117 1 282 . 1 1 25 25 THR HA H 1 4.063 0.024 . 1 . . . . 25 THR HA . 16117 1 283 . 1 1 25 25 THR HB H 1 3.852 0.012 . 1 . . . . 25 THR HB . 16117 1 284 . 1 1 25 25 THR HG21 H 1 1.301 0.013 . 1 . . . . 25 THR HG2 . 16117 1 285 . 1 1 25 25 THR HG22 H 1 1.301 0.013 . 1 . . . . 25 THR HG2 . 16117 1 286 . 1 1 25 25 THR HG23 H 1 1.301 0.013 . 1 . . . . 25 THR HG2 . 16117 1 287 . 1 1 25 25 THR C C 13 177.054 0.5 . 1 . . . . 25 THR C . 16117 1 288 . 1 1 25 25 THR CA C 13 66.635 0.5 . 1 . . . . 25 THR CA . 16117 1 289 . 1 1 25 25 THR CB C 13 68.068 0.082 . 1 . . . . 25 THR CB . 16117 1 290 . 1 1 25 25 THR CG2 C 13 21.488 0.5 . 1 . . . . 25 THR CG2 . 16117 1 291 . 1 1 25 25 THR N N 15 119.981 0.001 . 1 . . . . 25 THR N . 16117 1 292 . 1 1 26 26 ALA H H 1 7.1 0.023 . 1 . . . . 26 ALA HN . 16117 1 293 . 1 1 26 26 ALA HA H 1 3.364 0.022 . 1 . . . . 26 ALA HA . 16117 1 294 . 1 1 26 26 ALA HB1 H 1 0.887 0.016 . 1 . . . . 26 ALA HB . 16117 1 295 . 1 1 26 26 ALA HB2 H 1 0.887 0.016 . 1 . . . . 26 ALA HB . 16117 1 296 . 1 1 26 26 ALA HB3 H 1 0.887 0.016 . 1 . . . . 26 ALA HB . 16117 1 297 . 1 1 26 26 ALA C C 13 177.098 0.5 . 1 . . . . 26 ALA C . 16117 1 298 . 1 1 26 26 ALA CA C 13 55.502 0.026 . 1 . . . . 26 ALA CA . 16117 1 299 . 1 1 26 26 ALA CB C 13 17.127 0.028 . 1 . . . . 26 ALA CB . 16117 1 300 . 1 1 26 26 ALA N N 15 124.535 0.005 . 1 . . . . 26 ALA N . 16117 1 301 . 1 1 27 27 GLU H H 1 8.739 0.037 . 1 . . . . 27 GLU HN . 16117 1 302 . 1 1 27 27 GLU HA H 1 2.941 0.011 . 1 . . . . 27 GLU HA . 16117 1 303 . 1 1 27 27 GLU HB2 H 1 2.122 0.035 . 2 . . . . 27 GLU HB2 . 16117 1 304 . 1 1 27 27 GLU HB3 H 1 2.002 0.023 . 2 . . . . 27 GLU HB3 . 16117 1 305 . 1 1 27 27 GLU HG2 H 1 1.737 0.017 . 1 . . . . 27 GLU HG2 . 16117 1 306 . 1 1 27 27 GLU HG3 H 1 1.737 0.017 . 1 . . . . 27 GLU HG3 . 16117 1 307 . 1 1 27 27 GLU C C 13 177.368 0.5 . 1 . . . . 27 GLU C . 16117 1 308 . 1 1 27 27 GLU CA C 13 60.19 0.038 . 1 . . . . 27 GLU CA . 16117 1 309 . 1 1 27 27 GLU CB C 13 29.225 0.011 . 1 . . . . 27 GLU CB . 16117 1 310 . 1 1 27 27 GLU CG C 13 35.538 0.5 . 1 . . . . 27 GLU CG . 16117 1 311 . 1 1 27 27 GLU N N 15 118.116 0.005 . 1 . . . . 27 GLU N . 16117 1 312 . 1 1 28 28 LYS H H 1 7.333 0.037 . 1 . . . . 28 LYS HN . 16117 1 313 . 1 1 28 28 LYS HA H 1 3.764 0.057 . 1 . . . . 28 LYS HA . 16117 1 314 . 1 1 28 28 LYS HB2 H 1 1.808 0.074 . 1 . . . . 28 LYS HB2 . 16117 1 315 . 1 1 28 28 LYS HB3 H 1 1.808 0.074 . 1 . . . . 28 LYS HB3 . 16117 1 316 . 1 1 28 28 LYS HE2 H 1 2.954 0.027 . 1 . . . . 28 LYS HE2 . 16117 1 317 . 1 1 28 28 LYS HE3 H 1 2.954 0.027 . 1 . . . . 28 LYS HE3 . 16117 1 318 . 1 1 28 28 LYS HG2 H 1 1.423 0.014 . 1 . . . . 28 LYS HG2 . 16117 1 319 . 1 1 28 28 LYS HG3 H 1 1.423 0.014 . 1 . . . . 28 LYS HG3 . 16117 1 320 . 1 1 28 28 LYS C C 13 178.993 0.5 . 1 . . . . 28 LYS C . 16117 1 321 . 1 1 28 28 LYS CA C 13 59.881 0.029 . 1 . . . . 28 LYS CA . 16117 1 322 . 1 1 28 28 LYS CB C 13 32.382 0.012 . 1 . . . . 28 LYS CB . 16117 1 323 . 1 1 28 28 LYS CG C 13 25.41 0.5 . 1 . . . . 28 LYS CG . 16117 1 324 . 1 1 28 28 LYS N N 15 116.088 0.014 . 1 . . . . 28 LYS N . 16117 1 325 . 1 1 29 29 TYR H H 1 7.016 0.008 . 1 . . . . 29 TYR HN . 16117 1 326 . 1 1 29 29 TYR HA H 1 4.273 0.006 . 1 . . . . 29 TYR HA . 16117 1 327 . 1 1 29 29 TYR HB2 H 1 3.068 0.017 . 2 . . . . 29 TYR HB2 . 16117 1 328 . 1 1 29 29 TYR HB3 H 1 2.782 0.031 . 2 . . . . 29 TYR HB3 . 16117 1 329 . 1 1 29 29 TYR HD1 H 1 6.818 0.003 . 1 . . . . 29 TYR HD1 . 16117 1 330 . 1 1 29 29 TYR HD2 H 1 6.818 0.003 . 1 . . . . 29 TYR HD2 . 16117 1 331 . 1 1 29 29 TYR HE1 H 1 6.675 0.002 . 1 . . . . 29 TYR HE1 . 16117 1 332 . 1 1 29 29 TYR HE2 H 1 6.675 0.002 . 1 . . . . 29 TYR HE2 . 16117 1 333 . 1 1 29 29 TYR C C 13 177.581 0.5 . 1 . . . . 29 TYR C . 16117 1 334 . 1 1 29 29 TYR CA C 13 61.05 0.064 . 1 . . . . 29 TYR CA . 16117 1 335 . 1 1 29 29 TYR CB C 13 37.86 0.009 . 1 . . . . 29 TYR CB . 16117 1 336 . 1 1 29 29 TYR CD1 C 13 130.089 0.5 . 1 . . . . 29 TYR CD# . 16117 1 337 . 1 1 29 29 TYR CD2 C 13 130.089 0.5 . 1 . . . . 29 TYR CD# . 16117 1 338 . 1 1 29 29 TYR CE1 C 13 123.176 0.5 . 1 . . . . 29 TYR CE# . 16117 1 339 . 1 1 29 29 TYR CE2 C 13 123.176 0.5 . 1 . . . . 29 TYR CE# . 16117 1 340 . 1 1 29 29 TYR N N 15 119.155 0.013 . 1 . . . . 29 TYR N . 16117 1 341 . 1 1 30 30 PHE H H 1 8.775 0.03 . 1 . . . . 30 PHE HN . 16117 1 342 . 1 1 30 30 PHE HA H 1 4.619 0.026 . 1 . . . . 30 PHE HA . 16117 1 343 . 1 1 30 30 PHE HB2 H 1 3.429 0.018 . 2 . . . . 30 PHE HB2 . 16117 1 344 . 1 1 30 30 PHE HB3 H 1 3.079 0.026 . 2 . . . . 30 PHE HB3 . 16117 1 345 . 1 1 30 30 PHE HD1 H 1 6.872 0.052 . 1 . . . . 30 PHE HD1 . 16117 1 346 . 1 1 30 30 PHE HD2 H 1 6.872 0.052 . 1 . . . . 30 PHE HD2 . 16117 1 347 . 1 1 30 30 PHE HE1 H 1 7.386 0.032 . 1 . . . . 30 PHE HE1 . 16117 1 348 . 1 1 30 30 PHE HE2 H 1 7.386 0.032 . 1 . . . . 30 PHE HE2 . 16117 1 349 . 1 1 30 30 PHE C C 13 178.612 0.5 . 1 . . . . 30 PHE C . 16117 1 350 . 1 1 30 30 PHE CA C 13 57.312 0.053 . 1 . . . . 30 PHE CA . 16117 1 351 . 1 1 30 30 PHE CB C 13 37.667 0.024 . 1 . . . . 30 PHE CB . 16117 1 352 . 1 1 30 30 PHE CD1 C 13 132.341 0.008 . 1 . . . . 30 PHE CD# . 16117 1 353 . 1 1 30 30 PHE CD2 C 13 132.341 0.008 . 1 . . . . 30 PHE CD# . 16117 1 354 . 1 1 30 30 PHE CE1 C 13 130.453 0.5 . 1 . . . . 30 PHE CE# . 16117 1 355 . 1 1 30 30 PHE CE2 C 13 130.453 0.5 . 1 . . . . 30 PHE CE# . 16117 1 356 . 1 1 30 30 PHE N N 15 118.969 0.018 . 1 . . . . 30 PHE N . 16117 1 357 . 1 1 31 31 LYS H H 1 8.977 0.028 . 1 . . . . 31 LYS HN . 16117 1 358 . 1 1 31 31 LYS HA H 1 4.141 0.03 . 1 . . . . 31 LYS HA . 16117 1 359 . 1 1 31 31 LYS HB2 H 1 1.822 0.059 . 2 . . . . 31 LYS HB2 . 16117 1 360 . 1 1 31 31 LYS HB3 H 1 1.678 0.005 . 2 . . . . 31 LYS HB3 . 16117 1 361 . 1 1 31 31 LYS HG2 H 1 1.181 0.014 . 1 . . . . 31 LYS HG2 . 16117 1 362 . 1 1 31 31 LYS HG3 H 1 1.181 0.014 . 1 . . . . 31 LYS HG3 . 16117 1 363 . 1 1 31 31 LYS C C 13 178.781 0.5 . 1 . . . . 31 LYS C . 16117 1 364 . 1 1 31 31 LYS CA C 13 59.878 0.054 . 1 . . . . 31 LYS CA . 16117 1 365 . 1 1 31 31 LYS CB C 13 31.707 0.028 . 1 . . . . 31 LYS CB . 16117 1 366 . 1 1 31 31 LYS CG C 13 26.113 0.5 . 1 . . . . 31 LYS CG . 16117 1 367 . 1 1 31 31 LYS N N 15 121.474 0.009 . 1 . . . . 31 LYS N . 16117 1 368 . 1 1 32 32 LEU H H 1 7.215 0.044 . 1 . . . . 32 LEU HN . 16117 1 369 . 1 1 32 32 LEU HA H 1 4.179 0.021 . 1 . . . . 32 LEU HA . 16117 1 370 . 1 1 32 32 LEU HB2 H 1 1.995 0.003 . 2 . . . . 32 LEU HB2 . 16117 1 371 . 1 1 32 32 LEU HB3 H 1 1.628 0.05 . 2 . . . . 32 LEU HB3 . 16117 1 372 . 1 1 32 32 LEU HD11 H 1 0.966 0.035 . 2 . . . . 32 LEU HD1 . 16117 1 373 . 1 1 32 32 LEU HD12 H 1 0.966 0.035 . 2 . . . . 32 LEU HD1 . 16117 1 374 . 1 1 32 32 LEU HD13 H 1 0.966 0.035 . 2 . . . . 32 LEU HD1 . 16117 1 375 . 1 1 32 32 LEU HG H 1 1.85 0.012 . 1 . . . . 32 LEU HG . 16117 1 376 . 1 1 32 32 LEU C C 13 180.639 0.5 . 1 . . . . 32 LEU C . 16117 1 377 . 1 1 32 32 LEU CA C 13 57.933 0.02 . 1 . . . . 32 LEU CA . 16117 1 378 . 1 1 32 32 LEU CB C 13 41.283 0.017 . 1 . . . . 32 LEU CB . 16117 1 379 . 1 1 32 32 LEU CD1 C 13 23.186 0.5 . 1 . . . . 32 LEU CD1 . 16117 1 380 . 1 1 32 32 LEU CG C 13 25.527 0.5 . 1 . . . . 32 LEU CG . 16117 1 381 . 1 1 32 32 LEU N N 15 118.836 0.067 . 1 . . . . 32 LEU N . 16117 1 382 . 1 1 33 33 ILE H H 1 7.397 0.022 . 1 . . . . 33 ILE HN . 16117 1 383 . 1 1 33 33 ILE HA H 1 3.896 0.027 . 1 . . . . 33 ILE HA . 16117 1 384 . 1 1 33 33 ILE HB H 1 2.052 0.043 . 1 . . . . 33 ILE HB . 16117 1 385 . 1 1 33 33 ILE HD11 H 1 0.845 0.01 . 1 . . . . 33 ILE HD1 . 16117 1 386 . 1 1 33 33 ILE HD12 H 1 0.845 0.01 . 1 . . . . 33 ILE HD1 . 16117 1 387 . 1 1 33 33 ILE HD13 H 1 0.845 0.01 . 1 . . . . 33 ILE HD1 . 16117 1 388 . 1 1 33 33 ILE C C 13 178.546 0.5 . 1 . . . . 33 ILE C . 16117 1 389 . 1 1 33 33 ILE CA C 13 63.892 0.045 . 1 . . . . 33 ILE CA . 16117 1 390 . 1 1 33 33 ILE CB C 13 37.582 0.03 . 1 . . . . 33 ILE CB . 16117 1 391 . 1 1 33 33 ILE CD1 C 13 17.097 0.5 . 1 . . . . 33 ILE CD1 . 16117 1 392 . 1 1 33 33 ILE CG1 C 13 27.752 0.5 . 1 . . . . 33 ILE CG1 . 16117 1 393 . 1 1 33 33 ILE N N 15 118.838 0.02 . 1 . . . . 33 ILE N . 16117 1 394 . 1 1 34 34 ALA H H 1 8.593 0.026 . 1 . . . . 34 ALA HN . 16117 1 395 . 1 1 34 34 ALA HA H 1 3.984 0.007 . 1 . . . . 34 ALA HA . 16117 1 396 . 1 1 34 34 ALA HB1 H 1 1.704 0.009 . 1 . . . . 34 ALA HB . 16117 1 397 . 1 1 34 34 ALA HB2 H 1 1.704 0.009 . 1 . . . . 34 ALA HB . 16117 1 398 . 1 1 34 34 ALA HB3 H 1 1.704 0.009 . 1 . . . . 34 ALA HB . 16117 1 399 . 1 1 34 34 ALA C C 13 179.571 0.5 . 1 . . . . 34 ALA C . 16117 1 400 . 1 1 34 34 ALA CA C 13 55.141 0.032 . 1 . . . . 34 ALA CA . 16117 1 401 . 1 1 34 34 ALA CB C 13 18.671 0.032 . 1 . . . . 34 ALA CB . 16117 1 402 . 1 1 34 34 ALA N N 15 121.471 0.017 . 1 . . . . 34 ALA N . 16117 1 403 . 1 1 35 35 ASN H H 1 8.503 0.019 . 1 . . . . 35 ASN HN . 16117 1 404 . 1 1 35 35 ASN HA H 1 4.707 0.084 . 1 . . . . 35 ASN HA . 16117 1 405 . 1 1 35 35 ASN HB2 H 1 3.025 0.021 . 1 . . . . 35 ASN HB2 . 16117 1 406 . 1 1 35 35 ASN HB3 H 1 3.025 0.021 . 1 . . . . 35 ASN HB3 . 16117 1 407 . 1 1 35 35 ASN HD21 H 1 7.664 0.002 . 2 . . . . 35 ASN HD21 . 16117 1 408 . 1 1 35 35 ASN HD22 H 1 6.894 0.05 . 2 . . . . 35 ASN HD22 . 16117 1 409 . 1 1 35 35 ASN C C 13 177.434 0.5 . 1 . . . . 35 ASN C . 16117 1 410 . 1 1 35 35 ASN CA C 13 55.732 0.089 . 1 . . . . 35 ASN CA . 16117 1 411 . 1 1 35 35 ASN CB C 13 38.224 0.077 . 1 . . . . 35 ASN CB . 16117 1 412 . 1 1 35 35 ASN N N 15 116.283 0.016 . 1 . . . . 35 ASN N . 16117 1 413 . 1 1 35 35 ASN ND2 N 15 110.876 0.014 . 1 . . . . 35 ASN ND2 . 16117 1 414 . 1 1 36 36 ALA H H 1 7.61 0.033 . 1 . . . . 36 ALA HN . 16117 1 415 . 1 1 36 36 ALA HA H 1 4.363 0.01 . 1 . . . . 36 ALA HA . 16117 1 416 . 1 1 36 36 ALA HB1 H 1 1.604 0.028 . 1 . . . . 36 ALA HB . 16117 1 417 . 1 1 36 36 ALA HB2 H 1 1.604 0.028 . 1 . . . . 36 ALA HB . 16117 1 418 . 1 1 36 36 ALA HB3 H 1 1.604 0.028 . 1 . . . . 36 ALA HB . 16117 1 419 . 1 1 36 36 ALA C C 13 178.715 0.5 . 1 . . . . 36 ALA C . 16117 1 420 . 1 1 36 36 ALA CA C 13 54.004 0.5 . 1 . . . . 36 ALA CA . 16117 1 421 . 1 1 36 36 ALA CB C 13 19.224 0.5 . 1 . . . . 36 ALA CB . 16117 1 422 . 1 1 36 36 ALA N N 15 120.62 0 . 1 . . . . 36 ALA N . 16117 1 423 . 1 1 37 37 LYS H H 1 7.673 0.024 . 1 . . . . 37 LYS HN . 16117 1 424 . 1 1 37 37 LYS HA H 1 4.436 0.016 . 1 . . . . 37 LYS HA . 16117 1 425 . 1 1 37 37 LYS HB2 H 1 1.971 0.025 . 1 . . . . 37 LYS HB2 . 16117 1 426 . 1 1 37 37 LYS HB3 H 1 1.971 0.025 . 1 . . . . 37 LYS HB3 . 16117 1 427 . 1 1 37 37 LYS HE2 H 1 2.997 0.05 . 1 . . . . 37 LYS HE2 . 16117 1 428 . 1 1 37 37 LYS HE3 H 1 2.997 0.05 . 1 . . . . 37 LYS HE3 . 16117 1 429 . 1 1 37 37 LYS HG2 H 1 1.528 0.031 . 1 . . . . 37 LYS HG2 . 16117 1 430 . 1 1 37 37 LYS HG3 H 1 1.528 0.031 . 1 . . . . 37 LYS HG3 . 16117 1 431 . 1 1 37 37 LYS C C 13 175.876 0.5 . 1 . . . . 37 LYS C . 16117 1 432 . 1 1 37 37 LYS CA C 13 56.284 0.03 . 1 . . . . 37 LYS CA . 16117 1 433 . 1 1 37 37 LYS CB C 13 34.026 0.022 . 1 . . . . 37 LYS CB . 16117 1 434 . 1 1 37 37 LYS CD C 13 29.684 0.5 . 1 . . . . 37 LYS CD . 16117 1 435 . 1 1 37 37 LYS CE C 13 40.046 0.5 . 1 . . . . 37 LYS CE . 16117 1 436 . 1 1 37 37 LYS CG C 13 24.883 0.5 . 1 . . . . 37 LYS CG . 16117 1 437 . 1 1 37 37 LYS N N 15 116.344 0.014 . 1 . . . . 37 LYS N . 16117 1 438 . 1 1 38 38 THR H H 1 8.122 0.049 . 1 . . . . 38 THR HN . 16117 1 439 . 1 1 38 38 THR HA H 1 4.409 0.015 . 1 . . . . 38 THR HA . 16117 1 440 . 1 1 38 38 THR HB H 1 4.094 0.055 . 1 . . . . 38 THR HB . 16117 1 441 . 1 1 38 38 THR HG21 H 1 1.381 0.099 . 1 . . . . 38 THR HG2 . 16117 1 442 . 1 1 38 38 THR HG22 H 1 1.381 0.099 . 1 . . . . 38 THR HG2 . 16117 1 443 . 1 1 38 38 THR HG23 H 1 1.381 0.099 . 1 . . . . 38 THR HG2 . 16117 1 444 . 1 1 38 38 THR C C 13 172.766 0.5 . 1 . . . . 38 THR C . 16117 1 445 . 1 1 38 38 THR CA C 13 61.468 0.007 . 1 . . . . 38 THR CA . 16117 1 446 . 1 1 38 38 THR CB C 13 69.124 0.014 . 1 . . . . 38 THR CB . 16117 1 447 . 1 1 38 38 THR CG2 C 13 21.195 0.5 . 1 . . . . 38 THR CG2 . 16117 1 448 . 1 1 38 38 THR N N 15 113.585 0.01 . 1 . . . . 38 THR N . 16117 1 449 . 1 1 39 39 VAL H H 1 8.254 0.016 . 1 . . . . 39 VAL HN . 16117 1 450 . 1 1 39 39 VAL HA H 1 4.399 0.031 . 1 . . . . 39 VAL HA . 16117 1 451 . 1 1 39 39 VAL HB H 1 2.159 0.03 . 1 . . . . 39 VAL HB . 16117 1 452 . 1 1 39 39 VAL HG11 H 1 0.875 0.05 . 2 . . . . 39 VAL HG1 . 16117 1 453 . 1 1 39 39 VAL HG12 H 1 0.875 0.05 . 2 . . . . 39 VAL HG1 . 16117 1 454 . 1 1 39 39 VAL HG13 H 1 0.875 0.05 . 2 . . . . 39 VAL HG1 . 16117 1 455 . 1 1 39 39 VAL C C 13 176.183 0.5 . 1 . . . . 39 VAL C . 16117 1 456 . 1 1 39 39 VAL CA C 13 62.431 0.087 . 1 . . . . 39 VAL CA . 16117 1 457 . 1 1 39 39 VAL CB C 13 32.795 0.04 . 1 . . . . 39 VAL CB . 16117 1 458 . 1 1 39 39 VAL CG1 C 13 20.668 0.5 . 1 . . . . 39 VAL CG1 . 16117 1 459 . 1 1 39 39 VAL N N 15 120.756 0.037 . 1 . . . . 39 VAL N . 16117 1 460 . 1 1 40 40 GLU H H 1 8.732 0.02 . 1 . . . . 40 GLU HN . 16117 1 461 . 1 1 40 40 GLU HA H 1 4.711 0.04 . 1 . . . . 40 GLU HA . 16117 1 462 . 1 1 40 40 GLU HB2 H 1 2.289 0.026 . 2 . . . . 40 GLU HB2 . 16117 1 463 . 1 1 40 40 GLU HB3 H 1 2.109 0.019 . 2 . . . . 40 GLU HB3 . 16117 1 464 . 1 1 40 40 GLU C C 13 175.571 0.5 . 1 . . . . 40 GLU C . 16117 1 465 . 1 1 40 40 GLU CA C 13 55.569 0.5 . 1 . . . . 40 GLU CA . 16117 1 466 . 1 1 40 40 GLU CB C 13 30.469 0.5 . 1 . . . . 40 GLU CB . 16117 1 467 . 1 1 40 40 GLU CG C 13 36.182 0.5 . 1 . . . . 40 GLU CG . 16117 1 468 . 1 1 40 40 GLU N N 15 124.791 0.037 . 1 . . . . 40 GLU N . 16117 1 469 . 1 1 41 41 GLY H H 1 8.145 0.032 . 1 . . . . 41 GLY HN . 16117 1 470 . 1 1 41 41 GLY HA2 H 1 4.236 0.012 . 2 . . . . 41 GLY HA2 . 16117 1 471 . 1 1 41 41 GLY HA3 H 1 3.589 0.028 . 2 . . . . 41 GLY HA3 . 16117 1 472 . 1 1 41 41 GLY C C 13 172.517 0.5 . 1 . . . . 41 GLY C . 16117 1 473 . 1 1 41 41 GLY CA C 13 45.203 0.027 . 1 . . . . 41 GLY CA . 16117 1 474 . 1 1 41 41 GLY N N 15 107.758 0.022 . 1 . . . . 41 GLY N . 16117 1 475 . 1 1 42 42 VAL H H 1 8.49 0.023 . 1 . . . . 42 VAL HN . 16117 1 476 . 1 1 42 42 VAL HA H 1 4.525 0.02 . 1 . . . . 42 VAL HA . 16117 1 477 . 1 1 42 42 VAL HB H 1 2.08 0.039 . 1 . . . . 42 VAL HB . 16117 1 478 . 1 1 42 42 VAL HG11 H 1 1.111 0.02 . 2 . . . . 42 VAL HG1 . 16117 1 479 . 1 1 42 42 VAL HG12 H 1 1.111 0.02 . 2 . . . . 42 VAL HG1 . 16117 1 480 . 1 1 42 42 VAL HG13 H 1 1.111 0.02 . 2 . . . . 42 VAL HG1 . 16117 1 481 . 1 1 42 42 VAL C C 13 176.739 0.5 . 1 . . . . 42 VAL C . 16117 1 482 . 1 1 42 42 VAL CA C 13 62.354 0.031 . 1 . . . . 42 VAL CA . 16117 1 483 . 1 1 42 42 VAL CB C 13 33.355 0.082 . 1 . . . . 42 VAL CB . 16117 1 484 . 1 1 42 42 VAL CG1 C 13 20.961 0.5 . 1 . . . . 42 VAL CG1 . 16117 1 485 . 1 1 42 42 VAL N N 15 121.959 0.03 . 1 . . . . 42 VAL N . 16117 1 486 . 1 1 43 43 TRP H H 1 9.465 0.088 . 1 . . . . 43 TRP HN . 16117 1 487 . 1 1 43 43 TRP HA H 1 5.375 0.031 . 1 . . . . 43 TRP HA . 16117 1 488 . 1 1 43 43 TRP HB2 H 1 3.413 0.022 . 2 . . . . 43 TRP HB2 . 16117 1 489 . 1 1 43 43 TRP HB3 H 1 3.258 0.021 . 2 . . . . 43 TRP HB3 . 16117 1 490 . 1 1 43 43 TRP HD1 H 1 7.448 0.024 . 1 . . . . 43 TRP HD1 . 16117 1 491 . 1 1 43 43 TRP HE1 H 1 10.45 0.053 . 1 . . . . 43 TRP HE1 . 16117 1 492 . 1 1 43 43 TRP HE3 H 1 7.723 0.017 . 1 . . . . 43 TRP HE3 . 16117 1 493 . 1 1 43 43 TRP HZ2 H 1 7.307 0.022 . 1 . . . . 43 TRP HZ2 . 16117 1 494 . 1 1 43 43 TRP HZ3 H 1 6.645 0.055 . 1 . . . . 43 TRP HZ3 . 16117 1 495 . 1 1 43 43 TRP C C 13 177.127 0.5 . 1 . . . . 43 TRP C . 16117 1 496 . 1 1 43 43 TRP CA C 13 58.056 0.154 . 1 . . . . 43 TRP CA . 16117 1 497 . 1 1 43 43 TRP CB C 13 29.74 0.039 . 1 . . . . 43 TRP CB . 16117 1 498 . 1 1 43 43 TRP CD1 C 13 126.219 0.5 . 1 . . . . 43 TRP CD1 . 16117 1 499 . 1 1 43 43 TRP CE3 C 13 120.616 0.5 . 1 . . . . 43 TRP CE3 . 16117 1 500 . 1 1 43 43 TRP CZ2 C 13 115.62 0.5 . 1 . . . . 43 TRP CZ2 . 16117 1 501 . 1 1 43 43 TRP CZ3 C 13 120.933 0.5 . 1 . . . . 43 TRP CZ3 . 16117 1 502 . 1 1 43 43 TRP N N 15 130.804 0.018 . 1 . . . . 43 TRP N . 16117 1 503 . 1 1 43 43 TRP NE1 N 15 130.66 0 . 1 . . . . 43 TRP NE1 . 16117 1 504 . 1 1 44 44 THR H H 1 9.38 0.026 . 1 . . . . 44 THR HN . 16117 1 505 . 1 1 44 44 THR HA H 1 4.908 0.016 . 1 . . . . 44 THR HA . 16117 1 506 . 1 1 44 44 THR HB H 1 4.298 0.017 . 1 . . . . 44 THR HB . 16117 1 507 . 1 1 44 44 THR HG21 H 1 1.304 0.002 . 1 . . . . 44 THR HG2 . 16117 1 508 . 1 1 44 44 THR HG22 H 1 1.304 0.002 . 1 . . . . 44 THR HG2 . 16117 1 509 . 1 1 44 44 THR HG23 H 1 1.304 0.002 . 1 . . . . 44 THR HG2 . 16117 1 510 . 1 1 44 44 THR C C 13 172.803 0.5 . 1 . . . . 44 THR C . 16117 1 511 . 1 1 44 44 THR CA C 13 61.075 0.035 . 1 . . . . 44 THR CA . 16117 1 512 . 1 1 44 44 THR CB C 13 72.681 0.071 . 1 . . . . 44 THR CB . 16117 1 513 . 1 1 44 44 THR CG2 C 13 22.073 0.5 . 1 . . . . 44 THR CG2 . 16117 1 514 . 1 1 44 44 THR N N 15 115.117 0.021 . 1 . . . . 44 THR N . 16117 1 515 . 1 1 45 45 TYR H H 1 8.773 0.014 . 1 . . . . 45 TYR HN . 16117 1 516 . 1 1 45 45 TYR HA H 1 5.143 0.037 . 1 . . . . 45 TYR HA . 16117 1 517 . 1 1 45 45 TYR HB2 H 1 3.07 0.022 . 2 . . . . 45 TYR HB2 . 16117 1 518 . 1 1 45 45 TYR HB3 H 1 2.689 0.002 . 2 . . . . 45 TYR HB3 . 16117 1 519 . 1 1 45 45 TYR HE1 H 1 6.49 0.063 . 1 . . . . 45 TYR HE1 . 16117 1 520 . 1 1 45 45 TYR HE2 H 1 6.49 0.063 . 1 . . . . 45 TYR HE2 . 16117 1 521 . 1 1 45 45 TYR C C 13 174.047 0.5 . 1 . . . . 45 TYR C . 16117 1 522 . 1 1 45 45 TYR CA C 13 57.154 0.043 . 1 . . . . 45 TYR CA . 16117 1 523 . 1 1 45 45 TYR CB C 13 41.212 0.003 . 1 . . . . 45 TYR CB . 16117 1 524 . 1 1 45 45 TYR CE1 C 13 118.351 0.5 . 1 . . . . 45 TYR CE# . 16117 1 525 . 1 1 45 45 TYR CE2 C 13 118.351 0.5 . 1 . . . . 45 TYR CE# . 16117 1 526 . 1 1 45 45 TYR N N 15 121.946 0.022 . 1 . . . . 45 TYR N . 16117 1 527 . 1 1 46 46 LYS H H 1 7.505 0.029 . 1 . . . . 46 LYS HN . 16117 1 528 . 1 1 46 46 LYS HA H 1 4.457 0.012 . 1 . . . . 46 LYS HA . 16117 1 529 . 1 1 46 46 LYS HB2 H 1 1.713 0.026 . 2 . . . . 46 LYS HB2 . 16117 1 530 . 1 1 46 46 LYS HB3 H 1 1.442 0.042 . 2 . . . . 46 LYS HB3 . 16117 1 531 . 1 1 46 46 LYS HE2 H 1 2.98 0.005 . 1 . . . . 46 LYS HE2 . 16117 1 532 . 1 1 46 46 LYS HE3 H 1 2.98 0.005 . 1 . . . . 46 LYS HE3 . 16117 1 533 . 1 1 46 46 LYS C C 13 175.444 0.5 . 1 . . . . 46 LYS C . 16117 1 534 . 1 1 46 46 LYS CA C 13 53.992 0.029 . 1 . . . . 46 LYS CA . 16117 1 535 . 1 1 46 46 LYS CB C 13 33.875 0.072 . 1 . . . . 46 LYS CB . 16117 1 536 . 1 1 46 46 LYS CD C 13 29.391 0.5 . 1 . . . . 46 LYS CD . 16117 1 537 . 1 1 46 46 LYS CE C 13 43.325 0.5 . 1 . . . . 46 LYS CE . 16117 1 538 . 1 1 46 46 LYS CG C 13 24.649 0.5 . 1 . . . . 46 LYS CG . 16117 1 539 . 1 1 46 46 LYS N N 15 128.658 0.059 . 1 . . . . 46 LYS N . 16117 1 540 . 1 1 47 47 ASP H H 1 8.807 0.027 . 1 . . . . 47 ASP HN . 16117 1 541 . 1 1 47 47 ASP HA H 1 4.135 0.004 . 1 . . . . 47 ASP HA . 16117 1 542 . 1 1 47 47 ASP HB2 H 1 3.024 0.036 . 2 . . . . 47 ASP HB2 . 16117 1 543 . 1 1 47 47 ASP HB3 H 1 2.601 0.007 . 2 . . . . 47 ASP HB3 . 16117 1 544 . 1 1 47 47 ASP C C 13 179.38 0.5 . 1 . . . . 47 ASP C . 16117 1 545 . 1 1 47 47 ASP CA C 13 57.464 0.007 . 1 . . . . 47 ASP CA . 16117 1 546 . 1 1 47 47 ASP CB C 13 42.288 0.033 . 1 . . . . 47 ASP CB . 16117 1 547 . 1 1 47 47 ASP N N 15 126.643 0.021 . 1 . . . . 47 ASP N . 16117 1 548 . 1 1 48 48 GLU H H 1 9.909 0.036 . 1 . . . . 48 GLU HN . 16117 1 549 . 1 1 48 48 GLU HA H 1 4.172 0.035 . 1 . . . . 48 GLU HA . 16117 1 550 . 1 1 48 48 GLU HB2 H 1 2.095 0.041 . 1 . . . . 48 GLU HB2 . 16117 1 551 . 1 1 48 48 GLU HB3 H 1 2.095 0.041 . 1 . . . . 48 GLU HB3 . 16117 1 552 . 1 1 48 48 GLU HG2 H 1 2.44 0.06 . 1 . . . . 48 GLU HG2 . 16117 1 553 . 1 1 48 48 GLU HG3 H 1 2.44 0.06 . 1 . . . . 48 GLU HG3 . 16117 1 554 . 1 1 48 48 GLU C C 13 177.317 0.5 . 1 . . . . 48 GLU C . 16117 1 555 . 1 1 48 48 GLU CA C 13 59.979 0.068 . 1 . . . . 48 GLU CA . 16117 1 556 . 1 1 48 48 GLU CB C 13 28.699 0.038 . 1 . . . . 48 GLU CB . 16117 1 557 . 1 1 48 48 GLU CG C 13 36.241 0.5 . 1 . . . . 48 GLU CG . 16117 1 558 . 1 1 48 48 GLU N N 15 118.4 0.015 . 1 . . . . 48 GLU N . 16117 1 559 . 1 1 49 49 ILE H H 1 6.51 0.018 . 1 . . . . 49 ILE HN . 16117 1 560 . 1 1 49 49 ILE HA H 1 4.697 0.051 . 1 . . . . 49 ILE HA . 16117 1 561 . 1 1 49 49 ILE HB H 1 2.328 0.028 . 1 . . . . 49 ILE HB . 16117 1 562 . 1 1 49 49 ILE HD11 H 1 0.939 0.016 . 1 . . . . 49 ILE HD1 . 16117 1 563 . 1 1 49 49 ILE HD12 H 1 0.939 0.016 . 1 . . . . 49 ILE HD1 . 16117 1 564 . 1 1 49 49 ILE HD13 H 1 0.939 0.016 . 1 . . . . 49 ILE HD1 . 16117 1 565 . 1 1 49 49 ILE HG21 H 1 0.95 0.013 . 1 . . . . 49 ILE HG2 . 16117 1 566 . 1 1 49 49 ILE HG22 H 1 0.95 0.013 . 1 . . . . 49 ILE HG2 . 16117 1 567 . 1 1 49 49 ILE HG23 H 1 0.95 0.013 . 1 . . . . 49 ILE HG2 . 16117 1 568 . 1 1 49 49 ILE C C 13 175.868 0.5 . 1 . . . . 49 ILE C . 16117 1 569 . 1 1 49 49 ILE CA C 13 60.318 0.089 . 1 . . . . 49 ILE CA . 16117 1 570 . 1 1 49 49 ILE CB C 13 38.324 0.01 . 1 . . . . 49 ILE CB . 16117 1 571 . 1 1 49 49 ILE CD1 C 13 12.765 0.5 . 1 . . . . 49 ILE CD1 . 16117 1 572 . 1 1 49 49 ILE CG1 C 13 27.342 0.5 . 1 . . . . 49 ILE CG1 . 16117 1 573 . 1 1 49 49 ILE CG2 C 13 17.858 0.5 . 1 . . . . 49 ILE CG2 . 16117 1 574 . 1 1 49 49 ILE N N 15 105.782 0.023 . 1 . . . . 49 ILE N . 16117 1 575 . 1 1 50 50 LYS H H 1 7.991 0.025 . 1 . . . . 50 LYS HN . 16117 1 576 . 1 1 50 50 LYS HA H 1 4.336 0.035 . 1 . . . . 50 LYS HA . 16117 1 577 . 1 1 50 50 LYS HB2 H 1 2.052 0.023 . 1 . . . . 50 LYS HB2 . 16117 1 578 . 1 1 50 50 LYS HB3 H 1 2.052 0.023 . 1 . . . . 50 LYS HB3 . 16117 1 579 . 1 1 50 50 LYS HE2 H 1 1.355 0.017 . 1 . . . . 50 LYS HE2 . 16117 1 580 . 1 1 50 50 LYS HE3 H 1 1.355 0.017 . 1 . . . . 50 LYS HE3 . 16117 1 581 . 1 1 50 50 LYS C C 13 174.829 0.5 . 1 . . . . 50 LYS C . 16117 1 582 . 1 1 50 50 LYS CA C 13 55.959 0.07 . 1 . . . . 50 LYS CA . 16117 1 583 . 1 1 50 50 LYS CB C 13 29.232 0.004 . 1 . . . . 50 LYS CB . 16117 1 584 . 1 1 50 50 LYS CG C 13 24.181 0.5 . 1 . . . . 50 LYS CG . 16117 1 585 . 1 1 50 50 LYS N N 15 124.329 0.029 . 1 . . . . 50 LYS N . 16117 1 586 . 1 1 51 51 THR H H 1 7.174 0.022 . 1 . . . . 51 THR HN . 16117 1 587 . 1 1 51 51 THR HA H 1 5.774 0.083 . 1 . . . . 51 THR HA . 16117 1 588 . 1 1 51 51 THR HB H 1 3.568 0.04 . 1 . . . . 51 THR HB . 16117 1 589 . 1 1 51 51 THR HG21 H 1 1.114 0.024 . 1 . . . . 51 THR HG2 . 16117 1 590 . 1 1 51 51 THR HG22 H 1 1.114 0.024 . 1 . . . . 51 THR HG2 . 16117 1 591 . 1 1 51 51 THR HG23 H 1 1.114 0.024 . 1 . . . . 51 THR HG2 . 16117 1 592 . 1 1 51 51 THR C C 13 173.893 0.5 . 1 . . . . 51 THR C . 16117 1 593 . 1 1 51 51 THR CA C 13 62.217 0.051 . 1 . . . . 51 THR CA . 16117 1 594 . 1 1 51 51 THR CB C 13 73.248 0.085 . 1 . . . . 51 THR CB . 16117 1 595 . 1 1 51 51 THR CG2 C 13 20.844 0.5 . 1 . . . . 51 THR CG2 . 16117 1 596 . 1 1 51 51 THR N N 15 109.849 0.015 . 1 . . . . 51 THR N . 16117 1 597 . 1 1 52 52 PHE H H 1 10.338 0.02 . 1 . . . . 52 PHE HN . 16117 1 598 . 1 1 52 52 PHE HA H 1 5.693 0.023 . 1 . . . . 52 PHE HA . 16117 1 599 . 1 1 52 52 PHE HB2 H 1 3.281 0.029 . 2 . . . . 52 PHE HB2 . 16117 1 600 . 1 1 52 52 PHE HB3 H 1 3.189 0.025 . 2 . . . . 52 PHE HB3 . 16117 1 601 . 1 1 52 52 PHE HD1 H 1 7.904 0.023 . 1 . . . . 52 PHE HD1 . 16117 1 602 . 1 1 52 52 PHE HD2 H 1 7.904 0.023 . 1 . . . . 52 PHE HD2 . 16117 1 603 . 1 1 52 52 PHE HE1 H 1 7.166 0.073 . 1 . . . . 52 PHE HE1 . 16117 1 604 . 1 1 52 52 PHE HE2 H 1 7.166 0.073 . 1 . . . . 52 PHE HE2 . 16117 1 605 . 1 1 52 52 PHE C C 13 174.361 0.5 . 1 . . . . 52 PHE C . 16117 1 606 . 1 1 52 52 PHE CA C 13 57.26 0.017 . 1 . . . . 52 PHE CA . 16117 1 607 . 1 1 52 52 PHE CB C 13 42.13 0.05 . 1 . . . . 52 PHE CB . 16117 1 608 . 1 1 52 52 PHE CD1 C 13 132.005 0.131 . 1 . . . . 52 PHE CD# . 16117 1 609 . 1 1 52 52 PHE CD2 C 13 132.005 0.131 . 1 . . . . 52 PHE CD# . 16117 1 610 . 1 1 52 52 PHE CE1 C 13 130.358 0.5 . 1 . . . . 52 PHE CE# . 16117 1 611 . 1 1 52 52 PHE CE2 C 13 130.358 0.5 . 1 . . . . 52 PHE CE# . 16117 1 612 . 1 1 52 52 PHE N N 15 130.662 0.026 . 1 . . . . 52 PHE N . 16117 1 613 . 1 1 53 53 THR H H 1 9.262 0.022 . 1 . . . . 53 THR HN . 16117 1 614 . 1 1 53 53 THR HA H 1 5.288 0.022 . 1 . . . . 53 THR HA . 16117 1 615 . 1 1 53 53 THR HB H 1 3.933 0.019 . 1 . . . . 53 THR HB . 16117 1 616 . 1 1 53 53 THR HG21 H 1 1.131 0.017 . 1 . . . . 53 THR HG2 . 16117 1 617 . 1 1 53 53 THR HG22 H 1 1.131 0.017 . 1 . . . . 53 THR HG2 . 16117 1 618 . 1 1 53 53 THR HG23 H 1 1.131 0.017 . 1 . . . . 53 THR HG2 . 16117 1 619 . 1 1 53 53 THR C C 13 172.678 0.5 . 1 . . . . 53 THR C . 16117 1 620 . 1 1 53 53 THR CA C 13 61.511 0.049 . 1 . . . . 53 THR CA . 16117 1 621 . 1 1 53 53 THR CB C 13 70.861 0.04 . 1 . . . . 53 THR CB . 16117 1 622 . 1 1 53 53 THR CG2 C 13 20.61 0.5 . 1 . . . . 53 THR CG2 . 16117 1 623 . 1 1 53 53 THR N N 15 118.205 0.074 . 1 . . . . 53 THR N . 16117 1 624 . 1 1 54 54 VAL H H 1 8.628 0.026 . 1 . . . . 54 VAL HN . 16117 1 625 . 1 1 54 54 VAL HA H 1 4.599 0.014 . 1 . . . . 54 VAL HA . 16117 1 626 . 1 1 54 54 VAL HB H 1 0.851 0.022 . 1 . . . . 54 VAL HB . 16117 1 627 . 1 1 54 54 VAL HG11 H 1 0.341 0.029 . 2 . . . . 54 VAL HG1 . 16117 1 628 . 1 1 54 54 VAL HG12 H 1 0.341 0.029 . 2 . . . . 54 VAL HG1 . 16117 1 629 . 1 1 54 54 VAL HG13 H 1 0.341 0.029 . 2 . . . . 54 VAL HG1 . 16117 1 630 . 1 1 54 54 VAL HG21 H 1 -0.588 0.042 . 2 . . . . 54 VAL HG2 . 16117 1 631 . 1 1 54 54 VAL HG22 H 1 -0.588 0.042 . 2 . . . . 54 VAL HG2 . 16117 1 632 . 1 1 54 54 VAL HG23 H 1 -0.588 0.042 . 2 . . . . 54 VAL HG2 . 16117 1 633 . 1 1 54 54 VAL C C 13 174.09 0.5 . 1 . . . . 54 VAL C . 16117 1 634 . 1 1 54 54 VAL CA C 13 59.646 0.042 . 1 . . . . 54 VAL CA . 16117 1 635 . 1 1 54 54 VAL CB C 13 32.737 0.062 . 1 . . . . 54 VAL CB . 16117 1 636 . 1 1 54 54 VAL CG1 C 13 19.673 0.5 . 1 . . . . 54 VAL CG1 . 16117 1 637 . 1 1 54 54 VAL N N 15 125.183 0.066 . 1 . . . . 54 VAL N . 16117 1 638 . 1 1 55 55 THR H H 1 8.434 0.016 . 1 . . . . 55 THR HN . 16117 1 639 . 1 1 55 55 THR HA H 1 4.951 0.03 . 1 . . . . 55 THR HA . 16117 1 640 . 1 1 55 55 THR HB H 1 4.078 0.03 . 1 . . . . 55 THR HB . 16117 1 641 . 1 1 55 55 THR HG21 H 1 1.327 0.025 . 1 . . . . 55 THR HG2 . 16117 1 642 . 1 1 55 55 THR HG22 H 1 1.327 0.025 . 1 . . . . 55 THR HG2 . 16117 1 643 . 1 1 55 55 THR HG23 H 1 1.327 0.025 . 1 . . . . 55 THR HG2 . 16117 1 644 . 1 1 55 55 THR C C 13 173.695 0.5 . 1 . . . . 55 THR C . 16117 1 645 . 1 1 55 55 THR CA C 13 61.219 0.058 . 1 . . . . 55 THR CA . 16117 1 646 . 1 1 55 55 THR CB C 13 71.454 0.055 . 1 . . . . 55 THR CB . 16117 1 647 . 1 1 55 55 THR CG2 C 13 21.078 0.5 . 1 . . . . 55 THR CG2 . 16117 1 648 . 1 1 55 55 THR N N 15 122.255 0.046 . 1 . . . . 55 THR N . 16117 1 649 . 1 1 56 56 GLU H H 1 7.972 0.023 . 1 . . . . 56 GLU HN . 16117 1 650 . 1 1 56 56 GLU HA H 1 4.327 0.014 . 1 . . . . 56 GLU HA . 16117 1 651 . 1 1 56 56 GLU HB2 H 1 2.128 0.028 . 2 . . . . 56 GLU HB2 . 16117 1 652 . 1 1 56 56 GLU HB3 H 1 2.009 0.012 . 2 . . . . 56 GLU HB3 . 16117 1 653 . 1 1 56 56 GLU CA C 13 58.556 0.5 . 1 . . . . 56 GLU CA . 16117 1 654 . 1 1 56 56 GLU CB C 13 31.831 0.5 . 1 . . . . 56 GLU CB . 16117 1 655 . 1 1 56 56 GLU N N 15 131.002 0.006 . 1 . . . . 56 GLU N . 16117 1 stop_ save_