data_15408 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15408 _Entry.Title ; NMR-detected conformational exchange observed in a computationally designed variant of protein Gb1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-29 _Entry.Accession_date 2007-07-29 _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 includes chemical shift, hydrogen exchange, T1, T2 and Rex data' _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 Karin Crowhurst . A. . 15408 2 Stephen Mayo . L. . 15408 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15408 heteronucl_T1_relaxation 1 15408 heteronucl_T2_relaxation 1 15408 H_exch_protection_factors 1 15408 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 15408 '15N chemical shifts' 61 15408 '1H chemical shifts' 371 15408 'H exchange protection factors' 55 15408 'T1 relaxation values' 54 15408 'T2 relaxation values' 55 15408 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 . . 2009-02-05 2007-07-30 update BMRB 'Renumber residue codes in T1 and T2 tables' 15408 1 . . 2008-08-18 2007-07-30 original author 'original release' 15408 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15408 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18586670 _Citation.Full_citation . _Citation.Title 'NMR-detected conformational exchange observed in a computationally designed variant of protein Gb1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Eng. Des. Sel.' _Citation.Journal_name_full 'Protein Engineering Design and Selection' _Citation.Journal_volume 21 _Citation.Journal_issue 9 _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 577 _Citation.Page_last 587 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Karin Crowhurst . A. . 15408 1 2 Stephen Mayo . L. . 15408 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '15N relaxation' 15408 1 'backbone dynamics' 15408 1 'computational protein design' 15408 1 'conformational exchange' 15408 1 mutant 15408 1 ORBIT 15408 1 'protein Gb1' 15408 1 'protein stability' 15408 1 'reduced spectral density mapping' 15408 1 'side chain packing' 15408 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15408 _Assembly.ID 1 _Assembly.Name delta1.5 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 delta1.5 1 $delta1.5 A . yes native no no . . . 15408 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_delta1.5 _Entity.Sf_category entity _Entity.Sf_framecode delta1.5 _Entity.Entry_ID 15408 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name delta1.5 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTTFKLIINGKTLKGETTTE AVDAATAEKVLKQYINDNGI DGEWTYDDATKTWTVTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment delta1.5 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6342 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 PDB 1FCL . "Delta1.5: A Computationally Designed Core Variant Of The B1 Domain Of Streptococcal Protein G" . . . . . 98.25 56 100.00 100.00 4.86e-29 . . . . 15408 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 0 MET . 15408 1 2 1 THR . 15408 1 3 2 THR . 15408 1 4 3 PHE . 15408 1 5 4 LYS . 15408 1 6 5 LEU . 15408 1 7 6 ILE . 15408 1 8 7 ILE . 15408 1 9 8 ASN . 15408 1 10 9 GLY . 15408 1 11 10 LYS . 15408 1 12 11 THR . 15408 1 13 12 LEU . 15408 1 14 13 LYS . 15408 1 15 14 GLY . 15408 1 16 15 GLU . 15408 1 17 16 THR . 15408 1 18 17 THR . 15408 1 19 18 THR . 15408 1 20 19 GLU . 15408 1 21 20 ALA . 15408 1 22 21 VAL . 15408 1 23 22 ASP . 15408 1 24 23 ALA . 15408 1 25 24 ALA . 15408 1 26 25 THR . 15408 1 27 26 ALA . 15408 1 28 27 GLU . 15408 1 29 28 LYS . 15408 1 30 29 VAL . 15408 1 31 30 LEU . 15408 1 32 31 LYS . 15408 1 33 32 GLN . 15408 1 34 33 TYR . 15408 1 35 34 ILE . 15408 1 36 35 ASN . 15408 1 37 36 ASP . 15408 1 38 37 ASN . 15408 1 39 38 GLY . 15408 1 40 39 ILE . 15408 1 41 40 ASP . 15408 1 42 41 GLY . 15408 1 43 42 GLU . 15408 1 44 43 TRP . 15408 1 45 44 THR . 15408 1 46 45 TYR . 15408 1 47 46 ASP . 15408 1 48 47 ASP . 15408 1 49 48 ALA . 15408 1 50 49 THR . 15408 1 51 50 LYS . 15408 1 52 51 THR . 15408 1 53 52 TRP . 15408 1 54 53 THR . 15408 1 55 54 VAL . 15408 1 56 55 THR . 15408 1 57 56 GLU . 15408 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15408 1 . THR 2 2 15408 1 . THR 3 3 15408 1 . PHE 4 4 15408 1 . LYS 5 5 15408 1 . LEU 6 6 15408 1 . ILE 7 7 15408 1 . ILE 8 8 15408 1 . ASN 9 9 15408 1 . GLY 10 10 15408 1 . LYS 11 11 15408 1 . THR 12 12 15408 1 . LEU 13 13 15408 1 . LYS 14 14 15408 1 . GLY 15 15 15408 1 . GLU 16 16 15408 1 . THR 17 17 15408 1 . THR 18 18 15408 1 . THR 19 19 15408 1 . GLU 20 20 15408 1 . ALA 21 21 15408 1 . VAL 22 22 15408 1 . ASP 23 23 15408 1 . ALA 24 24 15408 1 . ALA 25 25 15408 1 . THR 26 26 15408 1 . ALA 27 27 15408 1 . GLU 28 28 15408 1 . LYS 29 29 15408 1 . VAL 30 30 15408 1 . LEU 31 31 15408 1 . LYS 32 32 15408 1 . GLN 33 33 15408 1 . TYR 34 34 15408 1 . ILE 35 35 15408 1 . ASN 36 36 15408 1 . ASP 37 37 15408 1 . ASN 38 38 15408 1 . GLY 39 39 15408 1 . ILE 40 40 15408 1 . ASP 41 41 15408 1 . GLY 42 42 15408 1 . GLU 43 43 15408 1 . TRP 44 44 15408 1 . THR 45 45 15408 1 . TYR 46 46 15408 1 . ASP 47 47 15408 1 . ASP 48 48 15408 1 . ALA 49 49 15408 1 . THR 50 50 15408 1 . LYS 51 51 15408 1 . THR 52 52 15408 1 . TRP 53 53 15408 1 . THR 54 54 15408 1 . VAL 55 55 15408 1 . THR 56 56 15408 1 . GLU 57 57 15408 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 15408 _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 $delta1.5 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15408 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 15408 _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 $delta1.5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET11a . . . . . . 15408 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15408 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 delta1.5 '[U-13C; U-15N]' . . 1 $delta1.5 . . 1.5 . . mM . . . . 15408 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15408 1 3 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 15408 1 4 H2O . . . . . . . 90 . . % . . . . 15408 1 5 D2O . . . . . . . 10 . . % . . . . 15408 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15408 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 delta1.5 '[U-13C; U-15N]' . . 1 $delta1.5 . . 2.2 . . mM . . . . 15408 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15408 2 3 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 15408 2 4 D2O . . . . . . . 100 . . % . . . . 15408 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15408 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 delta1.5 [U-15N] . . 1 $delta1.5 . . 2.6 . . mM . . . . 15408 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15408 3 3 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 15408 3 4 H2O . . . . . . . 90 . . % . . . . 15408 3 5 D2O . . . . . . . 10 . . % . . . . 15408 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 15408 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 delta1.5 '[U-15N; U-2H]' . . 1 $delta1.5 . . 2.6 . . mM . . . . 15408 4 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15408 4 3 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 15408 4 4 H2O . . . . . . . 90 . . % . . . . 15408 4 5 D2O . . . . . . . 10 . . % . . . . 15408 4 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 15408 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.3 . M 15408 1 pH 6 . pH 15408 1 pressure 1 . atm 15408 1 temperature 298.15 . K 15408 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15408 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.3 . M 15408 2 pH* 6.3 . pH 15408 2 pressure 1 . atm 15408 2 temperature 298.15 . K 15408 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15408 _Software.ID 1 _Software.Name NMRDraw _Software.Version 1995 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15408 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15408 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15408 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1995 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15408 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15408 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15408 _Software.ID 3 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15408 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15408 3 'peak picking' 15408 3 stop_ save_ save_CurveFit _Software.Sf_category software _Software.Sf_framecode CurveFit _Software.Entry_ID 15408 _Software.ID 4 _Software.Name CurveFit _Software.Version 1998 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Palmer III' . . 15408 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15408 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 15408 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15408 _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 Varian INOVA . 600 . . . 15408 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 15408 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 6 '3D HCC-TOCSY-NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 7 '3D CCC-TOCSY_NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 9 '2D CLEANEX-PM' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 11 '2D nz cross-correlation' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 1 12 '2D nxy cross-correlation' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15408 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 15408 _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 . . . 1 $entry_citation . . 1 $entry_citation 15408 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 15408 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15408 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 15408 _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' . . . 15408 1 2 '2D 1H-13C HSQC' . . . 15408 1 3 '3D HNCACB' . . . 15408 1 4 '3D HNCO' . . . 15408 1 5 '3D HCCH-TOCSY' . . . 15408 1 6 '3D HCC-TOCSY-NNH' . . . 15408 1 7 '3D CCC-TOCSY_NNH' . . . 15408 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.048 0.015 . 1 . . . . 0 M HA . 15408 1 2 . 1 1 1 1 MET HB2 H 1 2.586 0.015 . 1 . . . . 0 M HB1 . 15408 1 3 . 1 1 1 1 MET HB3 H 1 2.613 0.015 . 1 . . . . 0 M HB2 . 15408 1 4 . 1 1 1 1 MET HG2 H 1 2.023 0.015 . 1 . . . . 0 M HG1 . 15408 1 5 . 1 1 1 1 MET HG3 H 1 2.124 0.015 . 1 . . . . 0 M HG2 . 15408 1 6 . 1 1 1 1 MET CA C 13 55.057 0.15 . 1 . . . . 0 M CA . 15408 1 7 . 1 1 1 1 MET CB C 13 33.315 0.15 . 1 . . . . 0 M CB . 15408 1 8 . 1 1 1 1 MET CG C 13 33.513 0.15 . 1 . . . . 0 M CG . 15408 1 9 . 1 1 2 2 THR H H 1 8.544 0.015 . 1 . . . . 1 T HN . 15408 1 10 . 1 1 2 2 THR HA H 1 4.420 0.015 . 1 . . . . 1 T HA . 15408 1 11 . 1 1 2 2 THR HB H 1 3.950 0.015 . 1 . . . . 1 T HB . 15408 1 12 . 1 1 2 2 THR HG21 H 1 0.524 0.015 . 1 . . . . 1 T HG21 . 15408 1 13 . 1 1 2 2 THR HG22 H 1 0.524 0.015 . 1 . . . . 1 T HG21 . 15408 1 14 . 1 1 2 2 THR HG23 H 1 0.524 0.015 . 1 . . . . 1 T HG21 . 15408 1 15 . 1 1 2 2 THR C C 13 171.977 0.15 . 1 . . . . 1 T C . 15408 1 16 . 1 1 2 2 THR CA C 13 62.279 0.15 . 1 . . . . 1 T CA . 15408 1 17 . 1 1 2 2 THR CB C 13 71.540 0.15 . 1 . . . . 1 T CB . 15408 1 18 . 1 1 2 2 THR CG2 C 13 21.407 0.15 . 1 . . . . 1 T CG2 . 15408 1 19 . 1 1 2 2 THR N N 15 120.545 0.05 . 1 . . . . 1 T N . 15408 1 20 . 1 1 3 3 THR H H 1 8.327 0.015 . 1 . . . . 2 T HN . 15408 1 21 . 1 1 3 3 THR HA H 1 4.734 0.015 . 1 . . . . 2 T HA . 15408 1 22 . 1 1 3 3 THR HB H 1 3.880 0.015 . 1 . . . . 2 T HB . 15408 1 23 . 1 1 3 3 THR HG21 H 1 1.143 0.015 . 1 . . . . 2 T HG21 . 15408 1 24 . 1 1 3 3 THR HG22 H 1 1.143 0.015 . 1 . . . . 2 T HG21 . 15408 1 25 . 1 1 3 3 THR HG23 H 1 1.143 0.015 . 1 . . . . 2 T HG21 . 15408 1 26 . 1 1 3 3 THR CA C 13 63.247 0.15 . 1 . . . . 2 T CA . 15408 1 27 . 1 1 3 3 THR CB C 13 68.997 0.15 . 1 . . . . 2 T CB . 15408 1 28 . 1 1 3 3 THR CG2 C 13 21.757 0.15 . 1 . . . . 2 T CG2 . 15408 1 29 . 1 1 3 3 THR N N 15 121.947 0.05 . 1 . . . . 2 T N . 15408 1 30 . 1 1 4 4 PHE H H 1 9.412 0.015 . 1 . . . . 3 F HN . 15408 1 31 . 1 1 4 4 PHE HA H 1 5.251 0.015 . 1 . . . . 3 F HA . 15408 1 32 . 1 1 4 4 PHE HB2 H 1 2.849 0.015 . 2 . . . . 3 F HB1 . 15408 1 33 . 1 1 4 4 PHE HB3 H 1 3.300 0.015 . 2 . . . . 3 F HB2 . 15408 1 34 . 1 1 4 4 PHE HD1 H 1 7.262 0.015 . 1 . . . . 3 F HD1 . 15408 1 35 . 1 1 4 4 PHE HE1 H 1 7.326 0.015 . 1 . . . . 3 F HE1 . 15408 1 36 . 1 1 4 4 PHE HZ H 1 7.085 0.015 . 1 . . . . 3 F HZ . 15408 1 37 . 1 1 4 4 PHE C C 13 174.229 0.15 . 1 . . . . 3 F C . 15408 1 38 . 1 1 4 4 PHE CA C 13 57.125 0.15 . 1 . . . . 3 F CA . 15408 1 39 . 1 1 4 4 PHE CB C 13 42.855 0.15 . 1 . . . . 3 F CB . 15408 1 40 . 1 1 4 4 PHE CD1 C 13 133.157 0.15 . 1 . . . . 3 F CD1 . 15408 1 41 . 1 1 4 4 PHE CE1 C 13 131.029 0.15 . 1 . . . . 3 F CE1 . 15408 1 42 . 1 1 4 4 PHE CZ C 13 128.390 0.15 . 1 . . . . 3 F CZ . 15408 1 43 . 1 1 4 4 PHE N N 15 127.557 0.05 . 1 . . . . 3 F N . 15408 1 44 . 1 1 5 5 LYS H H 1 8.795 0.015 . 1 . . . . 4 K HN . 15408 1 45 . 1 1 5 5 LYS HA H 1 5.158 0.015 . 1 . . . . 4 K HA . 15408 1 46 . 1 1 5 5 LYS HB2 H 1 1.861 0.015 . 2 . . . . 4 K HB1 . 15408 1 47 . 1 1 5 5 LYS HB3 H 1 2.075 0.015 . 2 . . . . 4 K HB2 . 15408 1 48 . 1 1 5 5 LYS HD2 H 1 1.618 0.015 . 2 . . . . 4 K HD1 . 15408 1 49 . 1 1 5 5 LYS HE2 H 1 2.838 0.015 . 2 . . . . 4 K HE1 . 15408 1 50 . 1 1 5 5 LYS HE3 H 1 2.866 0.015 . 2 . . . . 4 K HE2 . 15408 1 51 . 1 1 5 5 LYS HG2 H 1 1.383 0.015 . 2 . . . . 4 K HG1 . 15408 1 52 . 1 1 5 5 LYS HG3 H 1 1.459 0.015 . 2 . . . . 4 K HG2 . 15408 1 53 . 1 1 5 5 LYS C C 13 173.297 0.15 . 1 . . . . 4 K C . 15408 1 54 . 1 1 5 5 LYS CA C 13 54.948 0.15 . 1 . . . . 4 K CA . 15408 1 55 . 1 1 5 5 LYS CB C 13 35.595 0.15 . 1 . . . . 4 K CB . 15408 1 56 . 1 1 5 5 LYS CD C 13 29.006 0.15 . 1 . . . . 4 K CD . 15408 1 57 . 1 1 5 5 LYS CE C 13 41.988 0.15 . 1 . . . . 4 K CE . 15408 1 58 . 1 1 5 5 LYS CG C 13 25.723 0.15 . 1 . . . . 4 K CG . 15408 1 59 . 1 1 5 5 LYS N N 15 121.877 0.05 . 1 . . . . 4 K N . 15408 1 60 . 1 1 6 6 LEU H H 1 8.900 0.015 . 1 . . . . 5 L HN . 15408 1 61 . 1 1 6 6 LEU HA H 1 5.600 0.015 . 1 . . . . 5 L HA . 15408 1 62 . 1 1 6 6 LEU HB2 H 1 1.444 0.015 . 2 . . . . 5 L HB1 . 15408 1 63 . 1 1 6 6 LEU HB3 H 1 1.699 0.015 . 2 . . . . 5 L HB2 . 15408 1 64 . 1 1 6 6 LEU HD11 H 1 0.653 0.015 . 4 . . . . 5 L HD11 . 15408 1 65 . 1 1 6 6 LEU HD12 H 1 0.653 0.015 . 4 . . . . 5 L HD11 . 15408 1 66 . 1 1 6 6 LEU HD13 H 1 0.653 0.015 . 4 . . . . 5 L HD11 . 15408 1 67 . 1 1 6 6 LEU HD21 H 1 0.789 0.015 . 4 . . . . 5 L HD21 . 15408 1 68 . 1 1 6 6 LEU HD22 H 1 0.789 0.015 . 4 . . . . 5 L HD21 . 15408 1 69 . 1 1 6 6 LEU HD23 H 1 0.789 0.015 . 4 . . . . 5 L HD21 . 15408 1 70 . 1 1 6 6 LEU HG H 1 1.225 0.015 . 1 . . . . 5 L HG . 15408 1 71 . 1 1 6 6 LEU CA C 13 52.967 0.15 . 1 . . . . 5 L CA . 15408 1 72 . 1 1 6 6 LEU CB C 13 46.462 0.15 . 1 . . . . 5 L CB . 15408 1 73 . 1 1 6 6 LEU CD1 C 13 25.053 0.15 . 2 . . . . 5 L CD1 . 15408 1 74 . 1 1 6 6 LEU CD2 C 13 25.038 0.15 . 2 . . . . 5 L CD2 . 15408 1 75 . 1 1 6 6 LEU CG C 13 27.711 0.15 . 1 . . . . 5 L CG . 15408 1 76 . 1 1 6 6 LEU N N 15 125.153 0.05 . 1 . . . . 5 L N . 15408 1 77 . 1 1 7 7 ILE H H 1 9.412 0.015 . 1 . . . . 6 I HN . 15408 1 78 . 1 1 7 7 ILE HA H 1 4.358 0.015 . 1 . . . . 6 I HA . 15408 1 79 . 1 1 7 7 ILE HB H 1 2.055 0.015 . 1 . . . . 6 I HB . 15408 1 80 . 1 1 7 7 ILE HD11 H 1 0.804 0.015 . 1 . . . . 6 I HD11 . 15408 1 81 . 1 1 7 7 ILE HD12 H 1 0.804 0.015 . 1 . . . . 6 I HD11 . 15408 1 82 . 1 1 7 7 ILE HD13 H 1 0.804 0.015 . 1 . . . . 6 I HD11 . 15408 1 83 . 1 1 7 7 ILE HG12 H 1 1.120 0.015 . 9 . . . . 6 I HG11 . 15408 1 84 . 1 1 7 7 ILE HG13 H 1 1.482 0.015 . 9 . . . . 6 I HG12 . 15408 1 85 . 1 1 7 7 ILE HG21 H 1 0.860 0.015 . 1 . . . . 6 I HG21 . 15408 1 86 . 1 1 7 7 ILE HG22 H 1 0.860 0.015 . 1 . . . . 6 I HG21 . 15408 1 87 . 1 1 7 7 ILE HG23 H 1 0.860 0.015 . 1 . . . . 6 I HG21 . 15408 1 88 . 1 1 7 7 ILE C C 13 174.539 0.15 . 1 . . . . 6 I C . 15408 1 89 . 1 1 7 7 ILE CA C 13 60.795 0.15 . 1 . . . . 6 I CA . 15408 1 90 . 1 1 7 7 ILE CB C 13 38.341 0.15 . 1 . . . . 6 I CB . 15408 1 91 . 1 1 7 7 ILE CD1 C 13 12.984 0.15 . 1 . . . . 6 I CD1 . 15408 1 92 . 1 1 7 7 ILE CG1 C 13 27.625 0.15 . 2 . . . . 6 I CG1 . 15408 1 93 . 1 1 7 7 ILE CG2 C 13 17.185 0.15 . 2 . . . . 6 I CG2 . 15408 1 94 . 1 1 7 7 ILE N N 15 127.569 0.05 . 1 . . . . 6 I N . 15408 1 95 . 1 1 8 8 ILE H H 1 8.843 0.015 . 1 . . . . 7 I HN . 15408 1 96 . 1 1 8 8 ILE HA H 1 4.143 0.015 . 1 . . . . 7 I HA . 15408 1 97 . 1 1 8 8 ILE HB H 1 1.585 0.015 . 1 . . . . 7 I HB . 15408 1 98 . 1 1 8 8 ILE HD11 H 1 0.772 0.015 . 1 . . . . 7 I HD11 . 15408 1 99 . 1 1 8 8 ILE HD12 H 1 0.772 0.015 . 1 . . . . 7 I HD11 . 15408 1 100 . 1 1 8 8 ILE HD13 H 1 0.772 0.015 . 1 . . . . 7 I HD11 . 15408 1 101 . 1 1 8 8 ILE HG12 H 1 0.679 0.015 . 9 . . . . 7 I HG11 . 15408 1 102 . 1 1 8 8 ILE HG13 H 1 1.410 0.015 . 9 . . . . 7 I HG12 . 15408 1 103 . 1 1 8 8 ILE HG21 H 1 0.703 0.015 . 1 . . . . 7 I HG21 . 15408 1 104 . 1 1 8 8 ILE HG22 H 1 0.703 0.015 . 1 . . . . 7 I HG21 . 15408 1 105 . 1 1 8 8 ILE HG23 H 1 0.703 0.015 . 1 . . . . 7 I HG21 . 15408 1 106 . 1 1 8 8 ILE C C 13 174.927 0.15 . 1 . . . . 7 I C . 15408 1 107 . 1 1 8 8 ILE CA C 13 60.980 0.15 . 1 . . . . 7 I CA . 15408 1 108 . 1 1 8 8 ILE CB C 13 39.285 0.15 . 1 . . . . 7 I CB . 15408 1 109 . 1 1 8 8 ILE CD1 C 13 14.890 0.15 . 1 . . . . 7 I CD1 . 15408 1 110 . 1 1 8 8 ILE CG1 C 13 28.123 0.15 . 2 . . . . 7 I CG1 . 15408 1 111 . 1 1 8 8 ILE CG2 C 13 18.316 0.15 . 2 . . . . 7 I CG2 . 15408 1 112 . 1 1 8 8 ILE N N 15 126.401 0.05 . 1 . . . . 7 I N . 15408 1 113 . 1 1 9 9 ASN H H 1 9.097 0.015 . 1 . . . . 8 N HN . 15408 1 114 . 1 1 9 9 ASN HA H 1 5.347 0.015 . 1 . . . . 8 N HA . 15408 1 115 . 1 1 9 9 ASN HB2 H 1 2.581 0.015 . 2 . . . . 8 N HB1 . 15408 1 116 . 1 1 9 9 ASN HB3 H 1 3.032 0.015 . 2 . . . . 8 N HB2 . 15408 1 117 . 1 1 9 9 ASN HD21 H 1 6.842 0.015 . 2 . . . . 8 N HD21 . 15408 1 118 . 1 1 9 9 ASN HD22 H 1 7.216 0.015 . 2 . . . . 8 N HD22 . 15408 1 119 . 1 1 9 9 ASN C C 13 175.782 0.15 . 1 . . . . 8 N C . 15408 1 120 . 1 1 9 9 ASN CA C 13 50.970 0.15 . 1 . . . . 8 N CA . 15408 1 121 . 1 1 9 9 ASN CB C 13 37.783 0.15 . 1 . . . . 8 N CB . 15408 1 122 . 1 1 9 9 ASN N N 15 129.326 0.05 . 1 . . . . 8 N N . 15408 1 123 . 1 1 9 9 ASN ND2 N 15 111.333 0.05 . 1 . . . . 8 N ND2 . 15408 1 124 . 1 1 10 10 GLY H H 1 7.913 0.015 . 1 . . . . 9 G HN . 15408 1 125 . 1 1 10 10 GLY HA2 H 1 4.099 0.015 . 2 . . . . 9 G HA1 . 15408 1 126 . 1 1 10 10 GLY HA3 H 1 4.506 0.015 . 2 . . . . 9 G HA2 . 15408 1 127 . 1 1 10 10 GLY C C 13 173.608 0.15 . 1 . . . . 9 G C . 15408 1 128 . 1 1 10 10 GLY CA C 13 44.584 0.15 . 1 . . . . 9 G CA . 15408 1 129 . 1 1 10 10 GLY N N 15 110.389 0.05 . 1 . . . . 9 G N . 15408 1 130 . 1 1 11 11 LYS H H 1 9.449 0.015 . 1 . . . . 10 K HN . 15408 1 131 . 1 1 11 11 LYS HA H 1 4.085 0.015 . 1 . . . . 10 K HA . 15408 1 132 . 1 1 11 11 LYS HB2 H 1 1.819 0.015 . 2 . . . . 10 K HB1 . 15408 1 133 . 1 1 11 11 LYS HD2 H 1 1.681 0.015 . 2 . . . . 10 K HD1 . 15408 1 134 . 1 1 11 11 LYS HE2 H 1 2.980 0.015 . 2 . . . . 10 K HE1 . 15408 1 135 . 1 1 11 11 LYS HG2 H 1 1.464 0.015 . 2 . . . . 10 K HG1 . 15408 1 136 . 1 1 11 11 LYS C C 13 179.042 0.15 . 1 . . . . 10 K C . 15408 1 137 . 1 1 11 11 LYS CA C 13 59.164 0.15 . 1 . . . . 10 K CA . 15408 1 138 . 1 1 11 11 LYS CB C 13 32.598 0.15 . 1 . . . . 10 K CB . 15408 1 139 . 1 1 11 11 LYS CD C 13 28.978 0.15 . 1 . . . . 10 K CD . 15408 1 140 . 1 1 11 11 LYS CE C 13 42.160 0.15 . 1 . . . . 10 K CE . 15408 1 141 . 1 1 11 11 LYS CG C 13 25.611 0.15 . 1 . . . . 10 K CG . 15408 1 142 . 1 1 11 11 LYS N N 15 120.938 0.05 . 1 . . . . 10 K N . 15408 1 143 . 1 1 12 12 THR H H 1 8.893 0.015 . 1 . . . . 11 T HN . 15408 1 144 . 1 1 12 12 THR HA H 1 4.372 0.015 . 1 . . . . 11 T HA . 15408 1 145 . 1 1 12 12 THR HB H 1 4.198 0.015 . 1 . . . . 11 T HB . 15408 1 146 . 1 1 12 12 THR HG21 H 1 1.171 0.015 . 1 . . . . 11 T HG21 . 15408 1 147 . 1 1 12 12 THR HG22 H 1 1.171 0.015 . 1 . . . . 11 T HG21 . 15408 1 148 . 1 1 12 12 THR HG23 H 1 1.171 0.015 . 1 . . . . 11 T HG21 . 15408 1 149 . 1 1 12 12 THR C C 13 173.841 0.15 . 1 . . . . 11 T C . 15408 1 150 . 1 1 12 12 THR CA C 13 62.078 0.15 . 1 . . . . 11 T CA . 15408 1 151 . 1 1 12 12 THR CB C 13 69.889 0.15 . 1 . . . . 11 T CB . 15408 1 152 . 1 1 12 12 THR CG2 C 13 21.884 0.15 . 1 . . . . 11 T CG2 . 15408 1 153 . 1 1 12 12 THR N N 15 109.149 0.05 . 1 . . . . 11 T N . 15408 1 154 . 1 1 13 13 LEU H H 1 7.591 0.015 . 1 . . . . 12 L HN . 15408 1 155 . 1 1 13 13 LEU HA H 1 4.445 0.015 . 1 . . . . 12 L HA . 15408 1 156 . 1 1 13 13 LEU HB2 H 1 1.423 0.015 . 2 . . . . 12 L HB1 . 15408 1 157 . 1 1 13 13 LEU HB3 H 1 1.638 0.015 . 2 . . . . 12 L HB2 . 15408 1 158 . 1 1 13 13 LEU HD11 H 1 0.882 0.015 . 4 . . . . 12 L HD11 . 15408 1 159 . 1 1 13 13 LEU HD12 H 1 0.882 0.015 . 4 . . . . 12 L HD11 . 15408 1 160 . 1 1 13 13 LEU HD13 H 1 0.882 0.015 . 4 . . . . 12 L HD11 . 15408 1 161 . 1 1 13 13 LEU HD21 H 1 0.789 0.015 . 4 . . . . 12 L HD21 . 15408 1 162 . 1 1 13 13 LEU HD22 H 1 0.789 0.015 . 4 . . . . 12 L HD21 . 15408 1 163 . 1 1 13 13 LEU HD23 H 1 0.789 0.015 . 4 . . . . 12 L HD21 . 15408 1 164 . 1 1 13 13 LEU HG H 1 1.383 0.015 . 1 . . . . 12 L HG . 15408 1 165 . 1 1 13 13 LEU C C 13 173.530 0.15 . 1 . . . . 12 L C . 15408 1 166 . 1 1 13 13 LEU CA C 13 55.147 0.15 . 1 . . . . 12 L CA . 15408 1 167 . 1 1 13 13 LEU CB C 13 43.474 0.15 . 1 . . . . 12 L CB . 15408 1 168 . 1 1 13 13 LEU CD1 C 13 23.861 0.15 . 2 . . . . 12 L CD1 . 15408 1 169 . 1 1 13 13 LEU CD2 C 13 24.909 0.15 . 2 . . . . 12 L CD2 . 15408 1 170 . 1 1 13 13 LEU CG C 13 27.405 0.15 . 1 . . . . 12 L CG . 15408 1 171 . 1 1 13 13 LEU N N 15 125.676 0.05 . 1 . . . . 12 L N . 15408 1 172 . 1 1 14 14 LYS H H 1 8.123 0.015 . 1 . . . . 13 K HN . 15408 1 173 . 1 1 14 14 LYS HA H 1 5.159 0.015 . 1 . . . . 13 K HA . 15408 1 174 . 1 1 14 14 LYS HB2 H 1 1.752 0.015 . 2 . . . . 13 K HB1 . 15408 1 175 . 1 1 14 14 LYS HB3 H 1 1.915 0.015 . 2 . . . . 13 K HB2 . 15408 1 176 . 1 1 14 14 LYS HE2 H 1 2.951 0.015 . 2 . . . . 13 K HE1 . 15408 1 177 . 1 1 14 14 LYS HE3 H 1 3.051 0.015 . 2 . . . . 13 K HE2 . 15408 1 178 . 1 1 14 14 LYS C C 13 176.403 0.15 . 1 . . . . 13 K C . 15408 1 179 . 1 1 14 14 LYS CA C 13 53.883 0.15 . 1 . . . . 13 K CA . 15408 1 180 . 1 1 14 14 LYS CB C 13 34.921 0.15 . 1 . . . . 13 K CB . 15408 1 181 . 1 1 14 14 LYS CD C 13 29.338 0.15 . 1 . . . . 13 K CD . 15408 1 182 . 1 1 14 14 LYS CE C 13 42.830 0.15 . 1 . . . . 13 K CE . 15408 1 183 . 1 1 14 14 LYS CG C 13 24.990 0.15 . 1 . . . . 13 K CG . 15408 1 184 . 1 1 14 14 LYS N N 15 123.413 0.05 . 1 . . . . 13 K N . 15408 1 185 . 1 1 15 15 GLY H H 1 8.397 0.015 . 1 . . . . 14 G HN . 15408 1 186 . 1 1 15 15 GLY HA2 H 1 4.197 0.015 . 2 . . . . 14 G HA1 . 15408 1 187 . 1 1 15 15 GLY HA3 H 1 4.251 0.015 . 2 . . . . 14 G HA2 . 15408 1 188 . 1 1 15 15 GLY CA C 13 45.258 0.15 . 1 . . . . 14 G CA . 15408 1 189 . 1 1 15 15 GLY N N 15 109.449 0.05 . 1 . . . . 14 G N . 15408 1 190 . 1 1 16 16 GLU H H 1 8.460 0.015 . 1 . . . . 15 E HN . 15408 1 191 . 1 1 16 16 GLU HA H 1 5.602 0.015 . 1 . . . . 15 E HA . 15408 1 192 . 1 1 16 16 GLU HB2 H 1 1.969 0.015 . 2 . . . . 15 E HB1 . 15408 1 193 . 1 1 16 16 GLU HB3 H 1 2.102 0.015 . 2 . . . . 15 E HB2 . 15408 1 194 . 1 1 16 16 GLU HG2 H 1 2.132 0.015 . 2 . . . . 15 E HG1 . 15408 1 195 . 1 1 16 16 GLU HG3 H 1 2.181 0.015 . 2 . . . . 15 E HG2 . 15408 1 196 . 1 1 16 16 GLU C C 13 175.160 0.15 . 1 . . . . 15 E C . 15408 1 197 . 1 1 16 16 GLU CA C 13 54.834 0.15 . 1 . . . . 15 E CA . 15408 1 198 . 1 1 16 16 GLU CB C 13 33.722 0.15 . 1 . . . . 15 E CB . 15408 1 199 . 1 1 16 16 GLU CG C 13 35.742 0.15 . 1 . . . . 15 E CG . 15408 1 200 . 1 1 16 16 GLU N N 15 118.842 0.05 . 1 . . . . 15 E N . 15408 1 201 . 1 1 17 17 THR H H 1 8.965 0.015 . 1 . . . . 16 T HN . 15408 1 202 . 1 1 17 17 THR HA H 1 4.734 0.015 . 1 . . . . 16 T HA . 15408 1 203 . 1 1 17 17 THR HB H 1 3.861 0.015 . 1 . . . . 16 T HB . 15408 1 204 . 1 1 17 17 THR HG21 H 1 0.540 0.015 . 1 . . . . 16 T HG21 . 15408 1 205 . 1 1 17 17 THR HG22 H 1 0.540 0.015 . 1 . . . . 16 T HG21 . 15408 1 206 . 1 1 17 17 THR HG23 H 1 0.540 0.015 . 1 . . . . 16 T HG21 . 15408 1 207 . 1 1 17 17 THR C C 13 171.900 0.15 . 1 . . . . 16 T C . 15408 1 208 . 1 1 17 17 THR CA C 13 60.752 0.15 . 1 . . . . 16 T CA . 15408 1 209 . 1 1 17 17 THR CB C 13 69.655 0.15 . 1 . . . . 16 T CB . 15408 1 210 . 1 1 17 17 THR CG2 C 13 18.979 0.15 . 1 . . . . 16 T CG2 . 15408 1 211 . 1 1 17 17 THR N N 15 116.338 0.05 . 1 . . . . 16 T N . 15408 1 212 . 1 1 18 18 THR H H 1 7.937 0.015 . 1 . . . . 17 T HN . 15408 1 213 . 1 1 18 18 THR HA H 1 5.611 0.015 . 1 . . . . 17 T HA . 15408 1 214 . 1 1 18 18 THR HB H 1 4.179 0.015 . 1 . . . . 17 T HB . 15408 1 215 . 1 1 18 18 THR HG21 H 1 1.132 0.015 . 1 . . . . 17 T HG21 . 15408 1 216 . 1 1 18 18 THR HG22 H 1 1.132 0.015 . 1 . . . . 17 T HG21 . 15408 1 217 . 1 1 18 18 THR HG23 H 1 1.132 0.015 . 1 . . . . 17 T HG21 . 15408 1 218 . 1 1 18 18 THR C C 13 173.841 0.15 . 1 . . . . 17 T C . 15408 1 219 . 1 1 18 18 THR CA C 13 59.563 0.15 . 1 . . . . 17 T CA . 15408 1 220 . 1 1 18 18 THR CB C 13 73.085 0.15 . 1 . . . . 17 T CB . 15408 1 221 . 1 1 18 18 THR CG2 C 13 21.552 0.15 . 1 . . . . 17 T CG2 . 15408 1 222 . 1 1 18 18 THR N N 15 112.141 0.05 . 1 . . . . 17 T N . 15408 1 223 . 1 1 19 19 THR H H 1 9.077 0.015 . 1 . . . . 18 T HN . 15408 1 224 . 1 1 19 19 THR HA H 1 4.685 0.015 . 1 . . . . 18 T HA . 15408 1 225 . 1 1 19 19 THR HB H 1 3.927 0.015 . 1 . . . . 18 T HB . 15408 1 226 . 1 1 19 19 THR HG21 H 1 1.078 0.015 . 1 . . . . 18 T HG21 . 15408 1 227 . 1 1 19 19 THR HG22 H 1 1.078 0.015 . 1 . . . . 18 T HG21 . 15408 1 228 . 1 1 19 19 THR HG23 H 1 1.078 0.015 . 1 . . . . 18 T HG21 . 15408 1 229 . 1 1 19 19 THR C C 13 171.046 0.15 . 1 . . . . 18 T C . 15408 1 230 . 1 1 19 19 THR CA C 13 61.787 0.15 . 1 . . . . 18 T CA . 15408 1 231 . 1 1 19 19 THR CB C 13 70.244 0.15 . 1 . . . . 18 T CB . 15408 1 232 . 1 1 19 19 THR CG2 C 13 19.080 0.15 . 1 . . . . 18 T CG2 . 15408 1 233 . 1 1 19 19 THR N N 15 115.037 0.05 . 1 . . . . 18 T N . 15408 1 234 . 1 1 20 20 GLU H H 1 8.185 0.015 . 1 . . . . 19 E HN . 15408 1 235 . 1 1 20 20 GLU HA H 1 5.518 0.015 . 1 . . . . 19 E HA . 15408 1 236 . 1 1 20 20 GLU HB2 H 1 1.924 0.015 . 2 . . . . 19 E HB1 . 15408 1 237 . 1 1 20 20 GLU HG2 H 1 2.206 0.015 . 2 . . . . 19 E HG1 . 15408 1 238 . 1 1 20 20 GLU C C 13 176.403 0.15 . 1 . . . . 19 E C . 15408 1 239 . 1 1 20 20 GLU CA C 13 54.857 0.15 . 1 . . . . 19 E CA . 15408 1 240 . 1 1 20 20 GLU CB C 13 31.567 0.15 . 1 . . . . 19 E CB . 15408 1 241 . 1 1 20 20 GLU CG C 13 36.521 0.15 . 1 . . . . 19 E CG . 15408 1 242 . 1 1 20 20 GLU N N 15 125.533 0.05 . 1 . . . . 19 E N . 15408 1 243 . 1 1 21 21 ALA H H 1 9.380 0.015 . 1 . . . . 20 A HN . 15408 1 244 . 1 1 21 21 ALA HA H 1 4.967 0.015 . 1 . . . . 20 A HA . 15408 1 245 . 1 1 21 21 ALA HB1 H 1 1.546 0.015 . 1 . . . . 20 A HB1 . 15408 1 246 . 1 1 21 21 ALA HB2 H 1 1.546 0.015 . 1 . . . . 20 A HB1 . 15408 1 247 . 1 1 21 21 ALA HB3 H 1 1.546 0.015 . 1 . . . . 20 A HB1 . 15408 1 248 . 1 1 21 21 ALA C C 13 177.567 0.15 . 1 . . . . 20 A C . 15408 1 249 . 1 1 21 21 ALA CA C 13 51.399 0.15 . 1 . . . . 20 A CA . 15408 1 250 . 1 1 21 21 ALA CB C 13 24.091 0.15 . 1 . . . . 20 A CB . 15408 1 251 . 1 1 21 21 ALA N N 15 125.119 0.05 . 1 . . . . 20 A N . 15408 1 252 . 1 1 22 22 VAL H H 1 8.915 0.015 . 1 . . . . 21 V HN . 15408 1 253 . 1 1 22 22 VAL HA H 1 4.109 0.015 . 1 . . . . 21 V HA . 15408 1 254 . 1 1 22 22 VAL HB H 1 2.202 0.015 . 1 . . . . 21 V HB . 15408 1 255 . 1 1 22 22 VAL HG11 H 1 1.043 0.015 . 4 . . . . 21 V HG11 . 15408 1 256 . 1 1 22 22 VAL HG12 H 1 1.043 0.015 . 4 . . . . 21 V HG11 . 15408 1 257 . 1 1 22 22 VAL HG13 H 1 1.043 0.015 . 4 . . . . 21 V HG11 . 15408 1 258 . 1 1 22 22 VAL HG21 H 1 1.075 0.015 . 4 . . . . 21 V HG21 . 15408 1 259 . 1 1 22 22 VAL HG22 H 1 1.075 0.015 . 4 . . . . 21 V HG21 . 15408 1 260 . 1 1 22 22 VAL HG23 H 1 1.075 0.015 . 4 . . . . 21 V HG21 . 15408 1 261 . 1 1 22 22 VAL C C 13 175.626 0.15 . 1 . . . . 21 V C . 15408 1 262 . 1 1 22 22 VAL CA C 13 64.405 0.15 . 1 . . . . 21 V CA . 15408 1 263 . 1 1 22 22 VAL CB C 13 32.242 0.15 . 1 . . . . 21 V CB . 15408 1 264 . 1 1 22 22 VAL CG1 C 13 21.263 0.15 . 2 . . . . 21 V CG1 . 15408 1 265 . 1 1 22 22 VAL CG2 C 13 20.691 0.15 . 2 . . . . 21 V CG2 . 15408 1 266 . 1 1 22 22 VAL N N 15 116.510 0.05 . 1 . . . . 21 V N . 15408 1 267 . 1 1 23 23 ASP H H 1 7.448 0.015 . 1 . . . . 22 D HN . 15408 1 268 . 1 1 23 23 ASP HA H 1 4.832 0.015 . 1 . . . . 22 D HA . 15408 1 269 . 1 1 23 23 ASP HB2 H 1 3.022 0.015 . 2 . . . . 22 D HB1 . 15408 1 270 . 1 1 23 23 ASP HB3 H 1 3.099 0.015 . 2 . . . . 22 D HB2 . 15408 1 271 . 1 1 23 23 ASP C C 13 174.306 0.15 . 1 . . . . 22 D C . 15408 1 272 . 1 1 23 23 ASP CA C 13 52.469 0.15 . 1 . . . . 22 D CA . 15408 1 273 . 1 1 23 23 ASP CB C 13 42.672 0.15 . 1 . . . . 22 D CB . 15408 1 274 . 1 1 23 23 ASP N N 15 115.019 0.05 . 1 . . . . 22 D N . 15408 1 275 . 1 1 24 24 ALA H H 1 8.710 0.015 . 1 . . . . 23 A HN . 15408 1 276 . 1 1 24 24 ALA HA H 1 3.316 0.015 . 1 . . . . 23 A HA . 15408 1 277 . 1 1 24 24 ALA HB1 H 1 1.298 0.015 . 1 . . . . 23 A HB1 . 15408 1 278 . 1 1 24 24 ALA HB2 H 1 1.298 0.015 . 1 . . . . 23 A HB1 . 15408 1 279 . 1 1 24 24 ALA HB3 H 1 1.298 0.015 . 1 . . . . 23 A HB1 . 15408 1 280 . 1 1 24 24 ALA C C 13 179.198 0.15 . 1 . . . . 23 A C . 15408 1 281 . 1 1 24 24 ALA CA C 13 54.810 0.15 . 1 . . . . 23 A CA . 15408 1 282 . 1 1 24 24 ALA CB C 13 17.829 0.15 . 1 . . . . 23 A CB . 15408 1 283 . 1 1 24 24 ALA N N 15 122.037 0.05 . 1 . . . . 23 A N . 15408 1 284 . 1 1 25 25 ALA H H 1 8.267 0.015 . 1 . . . . 24 A HN . 15408 1 285 . 1 1 25 25 ALA HA H 1 4.051 0.015 . 1 . . . . 24 A HA . 15408 1 286 . 1 1 25 25 ALA HB1 H 1 1.349 0.015 . 1 . . . . 24 A HB1 . 15408 1 287 . 1 1 25 25 ALA HB2 H 1 1.349 0.015 . 1 . . . . 24 A HB1 . 15408 1 288 . 1 1 25 25 ALA HB3 H 1 1.349 0.015 . 1 . . . . 24 A HB1 . 15408 1 289 . 1 1 25 25 ALA C C 13 180.906 0.15 . 1 . . . . 24 A C . 15408 1 290 . 1 1 25 25 ALA CA C 13 55.057 0.15 . 1 . . . . 24 A CA . 15408 1 291 . 1 1 25 25 ALA CB C 13 18.018 0.15 . 1 . . . . 24 A CB . 15408 1 292 . 1 1 25 25 ALA N N 15 120.855 0.05 . 1 . . . . 24 A N . 15408 1 293 . 1 1 26 26 THR H H 1 8.256 0.015 . 1 . . . . 25 T HN . 15408 1 294 . 1 1 26 26 THR HA H 1 3.782 0.015 . 1 . . . . 25 T HA . 15408 1 295 . 1 1 26 26 THR HB H 1 4.098 0.015 . 1 . . . . 25 T HB . 15408 1 296 . 1 1 26 26 THR HG21 H 1 1.312 0.015 . 1 . . . . 25 T HG21 . 15408 1 297 . 1 1 26 26 THR HG22 H 1 1.312 0.015 . 1 . . . . 25 T HG21 . 15408 1 298 . 1 1 26 26 THR HG23 H 1 1.312 0.015 . 1 . . . . 25 T HG21 . 15408 1 299 . 1 1 26 26 THR C C 13 176.325 0.15 . 1 . . . . 25 T C . 15408 1 300 . 1 1 26 26 THR CA C 13 66.731 0.15 . 1 . . . . 25 T CA . 15408 1 301 . 1 1 26 26 THR CB C 13 68.174 0.15 . 1 . . . . 25 T CB . 15408 1 302 . 1 1 26 26 THR CG2 C 13 21.324 0.15 . 1 . . . . 25 T CG2 . 15408 1 303 . 1 1 26 26 THR N N 15 115.822 0.05 . 1 . . . . 25 T N . 15408 1 304 . 1 1 27 27 ALA H H 1 7.425 0.015 . 1 . . . . 26 A HN . 15408 1 305 . 1 1 27 27 ALA HA H 1 3.603 0.015 . 1 . . . . 26 A HA . 15408 1 306 . 1 1 27 27 ALA HB1 H 1 0.770 0.015 . 1 . . . . 26 A HB1 . 15408 1 307 . 1 1 27 27 ALA HB2 H 1 0.770 0.015 . 1 . . . . 26 A HB1 . 15408 1 308 . 1 1 27 27 ALA HB3 H 1 0.770 0.015 . 1 . . . . 26 A HB1 . 15408 1 309 . 1 1 27 27 ALA C C 13 178.111 0.15 . 1 . . . . 26 A C . 15408 1 310 . 1 1 27 27 ALA CA C 13 54.933 0.15 . 1 . . . . 26 A CA . 15408 1 311 . 1 1 27 27 ALA CB C 13 18.548 0.15 . 1 . . . . 26 A CB . 15408 1 312 . 1 1 27 27 ALA N N 15 123.208 0.05 . 1 . . . . 26 A N . 15408 1 313 . 1 1 28 28 GLU H H 1 8.364 0.015 . 1 . . . . 27 E HN . 15408 1 314 . 1 1 28 28 GLU HA H 1 2.455 0.015 . 1 . . . . 27 E HA . 15408 1 315 . 1 1 28 28 GLU HB2 H 1 1.708 0.015 . 2 . . . . 27 E HB1 . 15408 1 316 . 1 1 28 28 GLU HB3 H 1 1.785 0.015 . 2 . . . . 27 E HB2 . 15408 1 317 . 1 1 28 28 GLU C C 13 177.334 0.15 . 1 . . . . 27 E C . 15408 1 318 . 1 1 28 28 GLU CA C 13 59.399 0.15 . 1 . . . . 27 E CA . 15408 1 319 . 1 1 28 28 GLU CB C 13 29.154 0.15 . 1 . . . . 27 E CB . 15408 1 320 . 1 1 28 28 GLU CG C 13 35.139 0.15 . 1 . . . . 27 E CG . 15408 1 321 . 1 1 28 28 GLU N N 15 117.397 0.05 . 1 . . . . 27 E N . 15408 1 322 . 1 1 29 29 LYS H H 1 6.876 0.015 . 1 . . . . 28 K HN . 15408 1 323 . 1 1 29 29 LYS HA H 1 3.698 0.015 . 1 . . . . 28 K HA . 15408 1 324 . 1 1 29 29 LYS HB2 H 1 1.844 0.015 . 2 . . . . 28 K HB1 . 15408 1 325 . 1 1 29 29 LYS HD2 H 1 1.556 0.015 . 2 . . . . 28 K HD1 . 15408 1 326 . 1 1 29 29 LYS HD3 H 1 1.645 0.015 . 2 . . . . 28 K HD2 . 15408 1 327 . 1 1 29 29 LYS HE2 H 1 2.902 0.015 . 2 . . . . 28 K HE1 . 15408 1 328 . 1 1 29 29 LYS HG2 H 1 1.330 0.015 . 2 . . . . 28 K HG1 . 15408 1 329 . 1 1 29 29 LYS HG3 H 1 1.527 0.015 . 2 . . . . 28 K HG2 . 15408 1 330 . 1 1 29 29 LYS C C 13 179.741 0.15 . 1 . . . . 28 K C . 15408 1 331 . 1 1 29 29 LYS CA C 13 59.593 0.15 . 1 . . . . 28 K CA . 15408 1 332 . 1 1 29 29 LYS CB C 13 32.447 0.15 . 1 . . . . 28 K CB . 15408 1 333 . 1 1 29 29 LYS CD C 13 29.338 0.15 . 1 . . . . 28 K CD . 15408 1 334 . 1 1 29 29 LYS CE C 13 42.068 0.15 . 1 . . . . 28 K CE . 15408 1 335 . 1 1 29 29 LYS CG C 13 25.030 0.15 . 1 . . . . 28 K CG . 15408 1 336 . 1 1 29 29 LYS N N 15 115.724 0.05 . 1 . . . . 28 K N . 15408 1 337 . 1 1 30 30 VAL H H 1 7.396 0.015 . 1 . . . . 29 V HN . 15408 1 338 . 1 1 30 30 VAL HA H 1 3.701 0.015 . 1 . . . . 29 V HA . 15408 1 339 . 1 1 30 30 VAL HB H 1 2.086 0.015 . 1 . . . . 29 V HB . 15408 1 340 . 1 1 30 30 VAL HG11 H 1 1.068 0.015 . 4 . . . . 29 V HG11 . 15408 1 341 . 1 1 30 30 VAL HG12 H 1 1.068 0.015 . 4 . . . . 29 V HG12 . 15408 1 342 . 1 1 30 30 VAL HG13 H 1 1.068 0.015 . 4 . . . . 29 V HG12 . 15408 1 343 . 1 1 30 30 VAL HG21 H 1 1.063 0.015 . 4 . . . . 29 V HG21 . 15408 1 344 . 1 1 30 30 VAL HG22 H 1 1.063 0.015 . 4 . . . . 29 V HG21 . 15408 1 345 . 1 1 30 30 VAL HG23 H 1 1.063 0.015 . 4 . . . . 29 V HG21 . 15408 1 346 . 1 1 30 30 VAL C C 13 179.275 0.15 . 1 . . . . 29 V C . 15408 1 347 . 1 1 30 30 VAL CA C 13 65.964 0.15 . 1 . . . . 29 V CA . 15408 1 348 . 1 1 30 30 VAL CB C 13 32.438 0.15 . 1 . . . . 29 V CB . 15408 1 349 . 1 1 30 30 VAL CG1 C 13 20.764 0.15 . 2 . . . . 29 V CG1 . 15408 1 350 . 1 1 30 30 VAL CG2 C 13 22.038 0.15 . 2 . . . . 29 V CG2 . 15408 1 351 . 1 1 30 30 VAL N N 15 119.869 0.05 . 1 . . . . 29 V N . 15408 1 352 . 1 1 31 31 LEU H H 1 8.443 0.015 . 1 . . . . 30 L HN . 15408 1 353 . 1 1 31 31 LEU HA H 1 4.112 0.015 . 1 . . . . 30 L HA . 15408 1 354 . 1 1 31 31 LEU HB2 H 1 1.434 0.015 . 2 . . . . 30 L HB1 . 15408 1 355 . 1 1 31 31 LEU HB3 H 1 1.582 0.015 . 2 . . . . 30 L HB2 . 15408 1 356 . 1 1 31 31 LEU HD11 H 1 0.626 0.015 . 4 . . . . 30 L HD11 . 15408 1 357 . 1 1 31 31 LEU HD12 H 1 0.626 0.015 . 4 . . . . 30 L HD11 . 15408 1 358 . 1 1 31 31 LEU HD13 H 1 0.626 0.015 . 4 . . . . 30 L HD11 . 15408 1 359 . 1 1 31 31 LEU HD21 H 1 0.787 0.015 . 4 . . . . 30 L HD21 . 15408 1 360 . 1 1 31 31 LEU HD22 H 1 0.787 0.015 . 4 . . . . 30 L HD21 . 15408 1 361 . 1 1 31 31 LEU HD23 H 1 0.787 0.015 . 4 . . . . 30 L HD21 . 15408 1 362 . 1 1 31 31 LEU HG H 1 1.764 0.015 . 1 . . . . 30 L HG . 15408 1 363 . 1 1 31 31 LEU C C 13 178.887 0.15 . 1 . . . . 30 L C . 15408 1 364 . 1 1 31 31 LEU CA C 13 57.525 0.15 . 1 . . . . 30 L CA . 15408 1 365 . 1 1 31 31 LEU CB C 13 40.809 0.15 . 1 . . . . 30 L CB . 15408 1 366 . 1 1 31 31 LEU CD1 C 13 21.448 0.15 . 2 . . . . 30 L CD1 . 15408 1 367 . 1 1 31 31 LEU CD2 C 13 26.554 0.15 . 2 . . . . 30 L CD2 . 15408 1 368 . 1 1 31 31 LEU CG C 13 26.740 0.15 . 1 . . . . 30 L CG . 15408 1 369 . 1 1 31 31 LEU N N 15 121.737 0.05 . 1 . . . . 30 L N . 15408 1 370 . 1 1 32 32 LYS H H 1 8.695 0.015 . 1 . . . . 31 K HN . 15408 1 371 . 1 1 32 32 LYS HA H 1 3.986 0.015 . 1 . . . . 31 K HA . 15408 1 372 . 1 1 32 32 LYS HB2 H 1 1.491 0.015 . 2 . . . . 31 K HB1 . 15408 1 373 . 1 1 32 32 LYS HB3 H 1 1.589 0.015 . 2 . . . . 31 K HB2 . 15408 1 374 . 1 1 32 32 LYS HD2 H 1 1.043 0.015 . 2 . . . . 31 K HD1 . 15408 1 375 . 1 1 32 32 LYS HE2 H 1 1.835 0.015 . 2 . . . . 31 K HE1 . 15408 1 376 . 1 1 32 32 LYS HE3 H 1 1.932 0.015 . 2 . . . . 31 K HE2 . 15408 1 377 . 1 1 32 32 LYS HG2 H 1 0.623 0.015 . 2 . . . . 31 K HG1 . 15408 1 378 . 1 1 32 32 LYS HG3 H 1 0.850 0.015 . 2 . . . . 31 K HG2 . 15408 1 379 . 1 1 32 32 LYS C C 13 179.120 0.15 . 1 . . . . 31 K C . 15408 1 380 . 1 1 32 32 LYS CA C 13 59.609 0.15 . 1 . . . . 31 K CA . 15408 1 381 . 1 1 32 32 LYS CB C 13 31.830 0.15 . 1 . . . . 31 K CB . 15408 1 382 . 1 1 32 32 LYS CD C 13 28.903 0.15 . 1 . . . . 31 K CD . 15408 1 383 . 1 1 32 32 LYS CE C 13 41.273 0.15 . 1 . . . . 31 K CE . 15408 1 384 . 1 1 32 32 LYS CG C 13 25.738 0.15 . 1 . . . . 31 K CG . 15408 1 385 . 1 1 32 32 LYS N N 15 120.358 0.05 . 1 . . . . 31 K N . 15408 1 386 . 1 1 33 33 GLN H H 1 7.479 0.015 . 1 . . . . 32 Q HN . 15408 1 387 . 1 1 33 33 GLN HA H 1 3.960 0.015 . 1 . . . . 32 Q HA . 15408 1 388 . 1 1 33 33 GLN HB2 H 1 2.196 0.015 . 2 . . . . 32 Q HB1 . 15408 1 389 . 1 1 33 33 GLN HB3 H 1 2.196 0.015 . 2 . . . . 32 Q HB2 . 15408 1 390 . 1 1 33 33 GLN HE21 H 1 6.869 0.015 . 2 . . . . 32 Q HE21 . 15408 1 391 . 1 1 33 33 GLN HE22 H 1 7.905 0.015 . 2 . . . . 32 Q HE22 . 15408 1 392 . 1 1 33 33 GLN HG2 H 1 2.391 0.015 . 2 . . . . 32 Q HG1 . 15408 1 393 . 1 1 33 33 GLN HG3 H 1 2.444 0.015 . 2 . . . . 32 Q HG2 . 15408 1 394 . 1 1 33 33 GLN C C 13 177.179 0.15 . 1 . . . . 32 Q C . 15408 1 395 . 1 1 33 33 GLN CA C 13 58.704 0.15 . 1 . . . . 32 Q CA . 15408 1 396 . 1 1 33 33 GLN CB C 13 28.037 0.15 . 1 . . . . 32 Q CB . 15408 1 397 . 1 1 33 33 GLN CG C 13 33.497 0.15 . 1 . . . . 32 Q CG . 15408 1 398 . 1 1 33 33 GLN N N 15 119.507 0.05 . 1 . . . . 32 Q N . 15408 1 399 . 1 1 33 33 GLN NE2 N 15 115.133 0.05 . 1 . . . . 32 Q NE2 . 15408 1 400 . 1 1 34 34 TYR H H 1 7.756 0.015 . 1 . . . . 33 Y HN . 15408 1 401 . 1 1 34 34 TYR HA H 1 4.269 0.015 . 1 . . . . 33 Y HA . 15408 1 402 . 1 1 34 34 TYR HB2 H 1 3.171 0.015 . 2 . . . . 33 Y HB1 . 15408 1 403 . 1 1 34 34 TYR HB3 H 1 3.301 0.015 . 2 . . . . 33 Y HB2 . 15408 1 404 . 1 1 34 34 TYR HD1 H 1 6.960 0.015 . 1 . . . . 33 Y HD1 . 15408 1 405 . 1 1 34 34 TYR HE1 H 1 6.689 0.015 . 1 . . . . 33 Y HE1 . 15408 1 406 . 1 1 34 34 TYR C C 13 178.732 0.15 . 1 . . . . 33 Y C . 15408 1 407 . 1 1 34 34 TYR CA C 13 61.526 0.15 . 1 . . . . 33 Y CA . 15408 1 408 . 1 1 34 34 TYR CB C 13 38.064 0.15 . 1 . . . . 33 Y CB . 15408 1 409 . 1 1 34 34 TYR CD1 C 13 132.686 0.15 . 1 . . . . 33 Y CD1 . 15408 1 410 . 1 1 34 34 TYR CE1 C 13 118.032 0.15 . 1 . . . . 33 Y CE1 . 15408 1 411 . 1 1 34 34 TYR N N 15 120.097 0.05 . 1 . . . . 33 Y N . 15408 1 412 . 1 1 35 35 ILE H H 1 8.143 0.015 . 1 . . . . 34 I HN . 15408 1 413 . 1 1 35 35 ILE HA H 1 3.769 0.015 . 1 . . . . 34 I HA . 15408 1 414 . 1 1 35 35 ILE HB H 1 2.416 0.015 . 1 . . . . 34 I HB . 15408 1 415 . 1 1 35 35 ILE HD11 H 1 0.721 0.015 . 1 . . . . 34 I HD11 . 15408 1 416 . 1 1 35 35 ILE HD12 H 1 0.721 0.015 . 1 . . . . 34 I HD11 . 15408 1 417 . 1 1 35 35 ILE HD13 H 1 0.721 0.015 . 1 . . . . 34 I HD11 . 15408 1 418 . 1 1 35 35 ILE HG12 H 1 1.596 0.015 . 9 . . . . 34 I HG11 . 15408 1 419 . 1 1 35 35 ILE HG13 H 1 1.749 0.015 . 9 . . . . 34 I HG12 . 15408 1 420 . 1 1 35 35 ILE HG21 H 1 1.113 0.015 . 1 . . . . 34 I HG21 . 15408 1 421 . 1 1 35 35 ILE HG22 H 1 1.113 0.015 . 1 . . . . 34 I HG21 . 15408 1 422 . 1 1 35 35 ILE HG23 H 1 1.113 0.015 . 1 . . . . 34 I HG21 . 15408 1 423 . 1 1 35 35 ILE C C 13 178.033 0.15 . 1 . . . . 34 I C . 15408 1 424 . 1 1 35 35 ILE CA C 13 62.504 0.15 . 1 . . . . 34 I CA . 15408 1 425 . 1 1 35 35 ILE CB C 13 36.421 0.15 . 1 . . . . 34 I CB . 15408 1 426 . 1 1 35 35 ILE CD1 C 13 11.671 0.15 . 1 . . . . 34 I CD1 . 15408 1 427 . 1 1 35 35 ILE CG1 C 13 27.602 0.15 . 2 . . . . 34 I CG1 . 15408 1 428 . 1 1 35 35 ILE CG2 C 13 18.541 0.15 . 2 . . . . 34 I CG2 . 15408 1 429 . 1 1 35 35 ILE N N 15 119.578 0.05 . 1 . . . . 34 I N . 15408 1 430 . 1 1 36 36 ASN H H 1 8.399 0.015 . 1 . . . . 35 N HN . 15408 1 431 . 1 1 36 36 ASN HA H 1 4.554 0.015 . 1 . . . . 35 N HA . 15408 1 432 . 1 1 36 36 ASN HB2 H 1 2.866 0.015 . 2 . . . . 35 N HB1 . 15408 1 433 . 1 1 36 36 ASN HD21 H 1 6.925 0.015 . 2 . . . . 35 N HD21 . 15408 1 434 . 1 1 36 36 ASN HD22 H 1 7.566 0.015 . 2 . . . . 35 N HD22 . 15408 1 435 . 1 1 36 36 ASN C C 13 179.353 0.15 . 1 . . . . 35 N C . 15408 1 436 . 1 1 36 36 ASN CA C 13 56.561 0.15 . 1 . . . . 35 N CA . 15408 1 437 . 1 1 36 36 ASN CB C 13 38.664 0.15 . 1 . . . . 35 N CB . 15408 1 438 . 1 1 36 36 ASN N N 15 121.146 0.05 . 1 . . . . 35 N N . 15408 1 439 . 1 1 36 36 ASN ND2 N 15 111.580 0.05 . 1 . . . . 35 N ND2 . 15408 1 440 . 1 1 37 37 ASP H H 1 8.806 0.015 . 1 . . . . 36 D HN . 15408 1 441 . 1 1 37 37 ASP HA H 1 4.376 0.015 . 1 . . . . 36 D HA . 15408 1 442 . 1 1 37 37 ASP HB2 H 1 2.572 0.015 . 2 . . . . 36 D HB1 . 15408 1 443 . 1 1 37 37 ASP HB3 H 1 2.740 0.015 . 2 . . . . 36 D HB2 . 15408 1 444 . 1 1 37 37 ASP C C 13 177.257 0.15 . 1 . . . . 36 D C . 15408 1 445 . 1 1 37 37 ASP CA C 13 56.820 0.15 . 1 . . . . 36 D CA . 15408 1 446 . 1 1 37 37 ASP CB C 13 40.008 0.15 . 1 . . . . 36 D CB . 15408 1 447 . 1 1 37 37 ASP N N 15 121.306 0.05 . 1 . . . . 36 D N . 15408 1 448 . 1 1 38 38 ASN H H 1 7.352 0.015 . 1 . . . . 37 N HN . 15408 1 449 . 1 1 38 38 ASN HA H 1 4.606 0.015 . 1 . . . . 37 N HA . 15408 1 450 . 1 1 38 38 ASN HB2 H 1 2.206 0.015 . 2 . . . . 37 N HB1 . 15408 1 451 . 1 1 38 38 ASN HB3 H 1 2.651 0.015 . 2 . . . . 37 N HB2 . 15408 1 452 . 1 1 38 38 ASN HD21 H 1 6.305 0.015 . 2 . . . . 37 N HD21 . 15408 1 453 . 1 1 38 38 ASN HD22 H 1 6.696 0.015 . 2 . . . . 37 N HD22 . 15408 1 454 . 1 1 38 38 ASN C C 13 174.462 0.15 . 1 . . . . 37 N C . 15408 1 455 . 1 1 38 38 ASN CA C 13 53.976 0.15 . 1 . . . . 37 N CA . 15408 1 456 . 1 1 38 38 ASN CB C 13 40.203 0.15 . 1 . . . . 37 N CB . 15408 1 457 . 1 1 38 38 ASN N N 15 115.527 0.05 . 1 . . . . 37 N N . 15408 1 458 . 1 1 38 38 ASN ND2 N 15 114.157 0.05 . 1 . . . . 37 N ND2 . 15408 1 459 . 1 1 39 39 GLY H H 1 7.830 0.015 . 1 . . . . 38 G HN . 15408 1 460 . 1 1 39 39 GLY HA2 H 1 3.900 0.015 . 2 . . . . 38 G HA1 . 15408 1 461 . 1 1 39 39 GLY C C 13 174.229 0.15 . 1 . . . . 38 G C . 15408 1 462 . 1 1 39 39 GLY CA C 13 47.012 0.15 . 1 . . . . 38 G CA . 15408 1 463 . 1 1 39 39 GLY N N 15 108.280 0.05 . 1 . . . . 38 G N . 15408 1 464 . 1 1 40 40 ILE H H 1 7.411 0.015 . 1 . . . . 39 I HN . 15408 1 465 . 1 1 40 40 ILE HA H 1 4.232 0.015 . 1 . . . . 39 I HA . 15408 1 466 . 1 1 40 40 ILE HB H 1 1.644 0.015 . 1 . . . . 39 I HB . 15408 1 467 . 1 1 40 40 ILE HD11 H 1 0.742 0.015 . 1 . . . . 39 I HD11 . 15408 1 468 . 1 1 40 40 ILE HD12 H 1 0.742 0.015 . 1 . . . . 39 I HD11 . 15408 1 469 . 1 1 40 40 ILE HD13 H 1 0.742 0.015 . 1 . . . . 39 I HD11 . 15408 1 470 . 1 1 40 40 ILE HG12 H 1 1.029 0.015 . 9 . . . . 39 I HG11 . 15408 1 471 . 1 1 40 40 ILE HG13 H 1 1.291 0.015 . 9 . . . . 39 I HG12 . 15408 1 472 . 1 1 40 40 ILE HG21 H 1 0.662 0.015 . 1 . . . . 39 I HG21 . 15408 1 473 . 1 1 40 40 ILE HG22 H 1 0.662 0.015 . 1 . . . . 39 I HG21 . 15408 1 474 . 1 1 40 40 ILE HG23 H 1 0.662 0.015 . 1 . . . . 39 I HG21 . 15408 1 475 . 1 1 40 40 ILE C C 13 173.996 0.15 . 1 . . . . 39 I C . 15408 1 476 . 1 1 40 40 ILE CA C 13 59.901 0.15 . 1 . . . . 39 I CA . 15408 1 477 . 1 1 40 40 ILE CB C 13 39.754 0.15 . 1 . . . . 39 I CB . 15408 1 478 . 1 1 40 40 ILE CD1 C 13 13.677 0.15 . 1 . . . . 39 I CD1 . 15408 1 479 . 1 1 40 40 ILE CG1 C 13 27.292 0.15 . 2 . . . . 39 I CG1 . 15408 1 480 . 1 1 40 40 ILE CG2 C 13 16.986 0.15 . 2 . . . . 39 I CG2 . 15408 1 481 . 1 1 40 40 ILE N N 15 119.652 0.05 . 1 . . . . 39 I N . 15408 1 482 . 1 1 41 41 ASP H H 1 8.662 0.015 . 1 . . . . 40 D HN . 15408 1 483 . 1 1 41 41 ASP HA H 1 4.832 0.015 . 1 . . . . 40 D HA . 15408 1 484 . 1 1 41 41 ASP HB2 H 1 2.541 0.015 . 2 . . . . 40 D HB1 . 15408 1 485 . 1 1 41 41 ASP HB3 H 1 2.731 0.015 . 2 . . . . 40 D HB2 . 15408 1 486 . 1 1 41 41 ASP C C 13 174.539 0.15 . 1 . . . . 40 D C . 15408 1 487 . 1 1 41 41 ASP CA C 13 52.987 0.15 . 1 . . . . 40 D CA . 15408 1 488 . 1 1 41 41 ASP CB C 13 42.893 0.15 . 1 . . . . 40 D CB . 15408 1 489 . 1 1 41 41 ASP N N 15 127.137 0.05 . 1 . . . . 40 D N . 15408 1 490 . 1 1 42 42 GLY H H 1 8.085 0.015 . 1 . . . . 41 G HN . 15408 1 491 . 1 1 42 42 GLY HA2 H 1 3.599 0.015 . 2 . . . . 41 G HA1 . 15408 1 492 . 1 1 42 42 GLY HA3 H 1 4.344 0.015 . 2 . . . . 41 G HA2 . 15408 1 493 . 1 1 42 42 GLY C C 13 172.132 0.15 . 1 . . . . 41 G C . 15408 1 494 . 1 1 42 42 GLY CA C 13 45.089 0.15 . 1 . . . . 41 G CA . 15408 1 495 . 1 1 42 42 GLY N N 15 106.924 0.05 . 1 . . . . 41 G N . 15408 1 496 . 1 1 43 43 GLU H H 1 8.226 0.015 . 1 . . . . 42 E HN . 15408 1 497 . 1 1 43 43 GLU HA H 1 4.734 0.015 . 1 . . . . 42 E HA . 15408 1 498 . 1 1 43 43 GLU HB2 H 1 2.009 0.015 . 2 . . . . 42 E HB1 . 15408 1 499 . 1 1 43 43 GLU HB3 H 1 2.098 0.015 . 2 . . . . 42 E HB2 . 15408 1 500 . 1 1 43 43 GLU HG2 H 1 2.266 0.015 . 2 . . . . 42 E HG1 . 15408 1 501 . 1 1 43 43 GLU HG3 H 1 2.382 0.015 . 2 . . . . 42 E HG2 . 15408 1 502 . 1 1 43 43 GLU C C 13 176.868 0.15 . 1 . . . . 42 E C . 15408 1 503 . 1 1 43 43 GLU CA C 13 55.553 0.15 . 1 . . . . 42 E CA . 15408 1 504 . 1 1 43 43 GLU CB C 13 31.540 0.15 . 1 . . . . 42 E CB . 15408 1 505 . 1 1 43 43 GLU CG C 13 36.315 0.15 . 1 . . . . 42 E CG . 15408 1 506 . 1 1 43 43 GLU N N 15 120.009 0.05 . 1 . . . . 42 E N . 15408 1 507 . 1 1 44 44 TRP H H 1 9.419 0.015 . 1 . . . . 43 W HN . 15408 1 508 . 1 1 44 44 TRP HA H 1 5.505 0.015 . 1 . . . . 43 W HA . 15408 1 509 . 1 1 44 44 TRP HB2 H 1 3.224 0.015 . 2 . . . . 43 W HB1 . 15408 1 510 . 1 1 44 44 TRP HB3 H 1 3.300 0.015 . 2 . . . . 43 W HB2 . 15408 1 511 . 1 1 44 44 TRP HD1 H 1 7.504 0.015 . 1 . . . . 43 W HD1 . 15408 1 512 . 1 1 44 44 TRP HE1 H 1 10.320 0.015 . 1 . . . . 43 W HE1 . 15408 1 513 . 1 1 44 44 TRP HE3 H 1 7.366 0.015 . 1 . . . . 43 W HE3 . 15408 1 514 . 1 1 44 44 TRP HH2 H 1 6.492 0.015 . 1 . . . . 43 W HH2 . 15408 1 515 . 1 1 44 44 TRP HZ2 H 1 7.067 0.015 . 1 . . . . 43 W HZ2 . 15408 1 516 . 1 1 44 44 TRP HZ3 H 1 6.170 0.015 . 1 . . . . 43 W HZ3 . 15408 1 517 . 1 1 44 44 TRP C C 13 176.946 0.15 . 1 . . . . 43 W C . 15408 1 518 . 1 1 44 44 TRP CA C 13 57.305 0.15 . 1 . . . . 43 W CA . 15408 1 519 . 1 1 44 44 TRP CB C 13 30.542 0.15 . 1 . . . . 43 W CB . 15408 1 520 . 1 1 44 44 TRP CD1 C 13 126.495 0.15 . 1 . . . . 43 W CD1 . 15408 1 521 . 1 1 44 44 TRP CE3 C 13 120.035 0.15 . 1 . . . . 43 W CE3 . 15408 1 522 . 1 1 44 44 TRP CH2 C 13 123.276 0.15 . 1 . . . . 43 W CH2 . 15408 1 523 . 1 1 44 44 TRP CZ2 C 13 113.754 0.15 . 1 . . . . 43 W CZ2 . 15408 1 524 . 1 1 44 44 TRP CZ3 C 13 120.254 0.15 . 1 . . . . 43 W CZ3 . 15408 1 525 . 1 1 44 44 TRP N N 15 128.407 0.05 . 1 . . . . 43 W N . 15408 1 526 . 1 1 44 44 TRP NE1 N 15 130.265 0.05 . 1 . . . . 43 W NE1 . 15408 1 527 . 1 1 45 45 THR H H 1 9.270 0.015 . 1 . . . . 44 T HN . 15408 1 528 . 1 1 45 45 THR HA H 1 4.867 0.015 . 1 . . . . 44 T HA . 15408 1 529 . 1 1 45 45 THR HB H 1 4.240 0.015 . 1 . . . . 44 T HB . 15408 1 530 . 1 1 45 45 THR HG21 H 1 1.242 0.015 . 1 . . . . 44 T HG21 . 15408 1 531 . 1 1 45 45 THR HG22 H 1 1.242 0.015 . 1 . . . . 44 T HG21 . 15408 1 532 . 1 1 45 45 THR HG23 H 1 1.242 0.015 . 1 . . . . 44 T HG21 . 15408 1 533 . 1 1 45 45 THR C C 13 172.443 0.15 . 1 . . . . 44 T C . 15408 1 534 . 1 1 45 45 THR CA C 13 60.751 0.15 . 1 . . . . 44 T CA . 15408 1 535 . 1 1 45 45 THR CB C 13 71.862 0.15 . 1 . . . . 44 T CB . 15408 1 536 . 1 1 45 45 THR CG2 C 13 22.215 0.15 . 1 . . . . 44 T CG2 . 15408 1 537 . 1 1 45 45 THR N N 15 115.650 0.05 . 1 . . . . 44 T N . 15408 1 538 . 1 1 46 46 TYR H H 1 8.720 0.015 . 1 . . . . 45 Y HN . 15408 1 539 . 1 1 46 46 TYR HB2 H 1 2.333 0.015 . 2 . . . . 45 Y HB1 . 15408 1 540 . 1 1 46 46 TYR HB3 H 1 2.439 0.015 . 2 . . . . 45 Y HB2 . 15408 1 541 . 1 1 46 46 TYR C C 13 173.685 0.15 . 1 . . . . 45 Y C . 15408 1 542 . 1 1 46 46 TYR CA C 13 56.610 0.15 . 1 . . . . 45 Y CA . 15408 1 543 . 1 1 46 46 TYR CB C 13 41.598 0.15 . 1 . . . . 45 Y CB . 15408 1 544 . 1 1 46 46 TYR N N 15 122.494 0.05 . 1 . . . . 45 Y N . 15408 1 545 . 1 1 47 47 ASP H H 1 7.576 0.015 . 1 . . . . 46 D HN . 15408 1 546 . 1 1 47 47 ASP HA H 1 4.568 0.015 . 1 . . . . 46 D HA . 15408 1 547 . 1 1 47 47 ASP HB2 H 1 2.195 0.015 . 2 . . . . 46 D HB1 . 15408 1 548 . 1 1 47 47 ASP HB3 H 1 2.560 0.015 . 2 . . . . 46 D HB2 . 15408 1 549 . 1 1 47 47 ASP C C 13 174.384 0.15 . 1 . . . . 46 D C . 15408 1 550 . 1 1 47 47 ASP CA C 13 51.984 0.15 . 1 . . . . 46 D CA . 15408 1 551 . 1 1 47 47 ASP CB C 13 42.982 0.15 . 1 . . . . 46 D CB . 15408 1 552 . 1 1 47 47 ASP N N 15 128.196 0.05 . 1 . . . . 46 D N . 15408 1 553 . 1 1 48 48 ASP H H 1 8.461 0.015 . 1 . . . . 47 D HN . 15408 1 554 . 1 1 48 48 ASP HA H 1 3.942 0.015 . 1 . . . . 47 D HA . 15408 1 555 . 1 1 48 48 ASP HB2 H 1 2.477 0.015 . 2 . . . . 47 D HB1 . 15408 1 556 . 1 1 48 48 ASP HB3 H 1 2.740 0.015 . 2 . . . . 47 D HB2 . 15408 1 557 . 1 1 48 48 ASP C C 13 178.188 0.15 . 1 . . . . 47 D C . 15408 1 558 . 1 1 48 48 ASP CA C 13 56.507 0.15 . 1 . . . . 47 D CA . 15408 1 559 . 1 1 48 48 ASP CB C 13 42.052 0.15 . 1 . . . . 47 D CB . 15408 1 560 . 1 1 48 48 ASP N N 15 124.811 0.05 . 1 . . . . 47 D N . 15408 1 561 . 1 1 49 49 ALA H H 1 8.240 0.015 . 1 . . . . 48 A HN . 15408 1 562 . 1 1 49 49 ALA HA H 1 3.970 0.015 . 1 . . . . 48 A HA . 15408 1 563 . 1 1 49 49 ALA HB1 H 1 1.465 0.015 . 1 . . . . 48 A HB1 . 15408 1 564 . 1 1 49 49 ALA HB2 H 1 1.465 0.015 . 1 . . . . 48 A HB1 . 15408 1 565 . 1 1 49 49 ALA HB3 H 1 1.465 0.015 . 1 . . . . 48 A HB1 . 15408 1 566 . 1 1 49 49 ALA C C 13 179.819 0.15 . 1 . . . . 48 A C . 15408 1 567 . 1 1 49 49 ALA CA C 13 56.005 0.15 . 1 . . . . 48 A CA . 15408 1 568 . 1 1 49 49 ALA CB C 13 18.332 0.15 . 1 . . . . 48 A CB . 15408 1 569 . 1 1 49 49 ALA N N 15 119.683 0.05 . 1 . . . . 48 A N . 15408 1 570 . 1 1 50 50 THR H H 1 6.950 0.015 . 1 . . . . 49 T HN . 15408 1 571 . 1 1 50 50 THR HA H 1 4.338 0.015 . 1 . . . . 49 T HA . 15408 1 572 . 1 1 50 50 THR HB H 1 4.367 0.015 . 1 . . . . 49 T HB . 15408 1 573 . 1 1 50 50 THR HG21 H 1 1.071 0.015 . 1 . . . . 49 T HG21 . 15408 1 574 . 1 1 50 50 THR HG22 H 1 1.071 0.015 . 1 . . . . 49 T HG21 . 15408 1 575 . 1 1 50 50 THR HG23 H 1 1.071 0.015 . 1 . . . . 49 T HG21 . 15408 1 576 . 1 1 50 50 THR C C 13 175.238 0.15 . 1 . . . . 49 T C . 15408 1 577 . 1 1 50 50 THR CA C 13 60.346 0.15 . 1 . . . . 49 T CA . 15408 1 578 . 1 1 50 50 THR CB C 13 70.020 0.15 . 1 . . . . 49 T CB . 15408 1 579 . 1 1 50 50 THR CG2 C 13 21.263 0.15 . 1 . . . . 49 T CG2 . 15408 1 580 . 1 1 50 50 THR N N 15 103.180 0.05 . 1 . . . . 49 T N . 15408 1 581 . 1 1 51 51 LYS H H 1 7.717 0.015 . 1 . . . . 50 K HN . 15408 1 582 . 1 1 51 51 LYS HA H 1 4.002 0.015 . 1 . . . . 50 K HA . 15408 1 583 . 1 1 51 51 LYS HB2 H 1 1.757 0.015 . 2 . . . . 50 K HB1 . 15408 1 584 . 1 1 51 51 LYS HB3 H 1 1.927 0.015 . 2 . . . . 50 K HB2 . 15408 1 585 . 1 1 51 51 LYS HD2 H 1 1.291 0.015 . 2 . . . . 50 K HD1 . 15408 1 586 . 1 1 51 51 LYS HD3 H 1 1.663 0.015 . 2 . . . . 50 K HD2 . 15408 1 587 . 1 1 51 51 LYS HE2 H 1 2.879 0.015 . 2 . . . . 50 K HE1 . 15408 1 588 . 1 1 51 51 LYS HE3 H 1 3.026 0.015 . 2 . . . . 50 K HE2 . 15408 1 589 . 1 1 51 51 LYS HG2 H 1 1.118 0.015 . 2 . . . . 50 K HG1 . 15408 1 590 . 1 1 51 51 LYS HG3 H 1 1.118 0.015 . 2 . . . . 50 K HG2 . 15408 1 591 . 1 1 51 51 LYS C C 13 174.539 0.15 . 1 . . . . 50 K C . 15408 1 592 . 1 1 51 51 LYS CA C 13 56.093 0.15 . 1 . . . . 50 K CA . 15408 1 593 . 1 1 51 51 LYS CB C 13 29.051 0.15 . 1 . . . . 50 K CB . 15408 1 594 . 1 1 51 51 LYS CD C 13 28.334 0.15 . 1 . . . . 50 K CD . 15408 1 595 . 1 1 51 51 LYS CE C 13 43.004 0.15 . 1 . . . . 50 K CE . 15408 1 596 . 1 1 51 51 LYS CG C 13 24.344 0.15 . 1 . . . . 50 K CG . 15408 1 597 . 1 1 51 51 LYS N N 15 123.704 0.05 . 1 . . . . 50 K N . 15408 1 598 . 1 1 52 52 THR H H 1 7.147 0.015 . 1 . . . . 51 T HN . 15408 1 599 . 1 1 52 52 THR HA H 1 5.472 0.015 . 1 . . . . 51 T HA . 15408 1 600 . 1 1 52 52 THR HB H 1 3.684 0.015 . 1 . . . . 51 T HB . 15408 1 601 . 1 1 52 52 THR HG21 H 1 1.004 0.015 . 1 . . . . 51 T HG21 . 15408 1 602 . 1 1 52 52 THR HG22 H 1 1.004 0.015 . 1 . . . . 51 T HG21 . 15408 1 603 . 1 1 52 52 THR HG23 H 1 1.004 0.015 . 1 . . . . 51 T HG21 . 15408 1 604 . 1 1 52 52 THR C C 13 175.296 0.15 . 1 . . . . 51 T C . 15408 1 605 . 1 1 52 52 THR CA C 13 61.639 0.15 . 1 . . . . 51 T CA . 15408 1 606 . 1 1 52 52 THR CB C 13 72.686 0.15 . 1 . . . . 51 T CB . 15408 1 607 . 1 1 52 52 THR CG2 C 13 20.666 0.15 . 1 . . . . 51 T CG2 . 15408 1 608 . 1 1 52 52 THR N N 15 110.822 0.05 . 1 . . . . 51 T N . 15408 1 609 . 1 1 53 53 TRP H H 1 9.997 0.015 . 1 . . . . 52 W HN . 15408 1 610 . 1 1 53 53 TRP HA H 1 5.731 0.015 . 1 . . . . 52 W HA . 15408 1 611 . 1 1 53 53 TRP HB2 H 1 3.149 0.015 . 2 . . . . 52 W HB1 . 15408 1 612 . 1 1 53 53 TRP HB3 H 1 3.301 0.015 . 2 . . . . 52 W HB2 . 15408 1 613 . 1 1 53 53 TRP HD1 H 1 7.040 0.015 . 1 . . . . 52 W HD1 . 15408 1 614 . 1 1 53 53 TRP HE3 H 1 7.780 0.015 . 1 . . . . 52 W HE3 . 15408 1 615 . 1 1 53 53 TRP HH2 H 1 6.856 0.015 . 1 . . . . 52 W HH2 . 15408 1 616 . 1 1 53 53 TRP HZ2 H 1 6.774 0.015 . 1 . . . . 52 W HZ2 . 15408 1 617 . 1 1 53 53 TRP HZ3 H 1 6.769 0.015 . 1 . . . . 52 W HZ3 . 15408 1 618 . 1 1 53 53 TRP C C 13 175.160 0.15 . 1 . . . . 52 W C . 15408 1 619 . 1 1 53 53 TRP CA C 13 58.692 0.15 . 1 . . . . 52 W CA . 15408 1 620 . 1 1 53 53 TRP CB C 13 32.809 0.15 . 1 . . . . 52 W CB . 15408 1 621 . 1 1 53 53 TRP CD1 C 13 126.059 0.15 . 1 . . . . 52 W CD1 . 15408 1 622 . 1 1 53 53 TRP CE3 C 13 120.623 0.15 . 1 . . . . 52 W CE3 . 15408 1 623 . 1 1 53 53 TRP CH2 C 13 124.344 0.15 . 1 . . . . 52 W CH2 . 15408 1 624 . 1 1 53 53 TRP CZ2 C 13 113.686 0.15 . 1 . . . . 52 W CZ2 . 15408 1 625 . 1 1 53 53 TRP CZ3 C 13 121.818 0.15 . 1 . . . . 52 W CZ3 . 15408 1 626 . 1 1 53 53 TRP N N 15 131.821 0.05 . 1 . . . . 52 W N . 15408 1 627 . 1 1 54 54 THR H H 1 9.243 0.015 . 1 . . . . 53 T HN . 15408 1 628 . 1 1 54 54 THR HA H 1 5.258 0.015 . 1 . . . . 53 T HA . 15408 1 629 . 1 1 54 54 THR HB H 1 3.829 0.015 . 1 . . . . 53 T HB . 15408 1 630 . 1 1 54 54 THR HG21 H 1 1.024 0.015 . 1 . . . . 53 T HG21 . 15408 1 631 . 1 1 54 54 THR HG22 H 1 1.024 0.015 . 1 . . . . 53 T HG21 . 15408 1 632 . 1 1 54 54 THR HG23 H 1 1.024 0.015 . 1 . . . . 53 T HG21 . 15408 1 633 . 1 1 54 54 THR C C 13 173.375 0.15 . 1 . . . . 53 T C . 15408 1 634 . 1 1 54 54 THR CA C 13 61.788 0.15 . 1 . . . . 53 T CA . 15408 1 635 . 1 1 54 54 THR CB C 13 70.933 0.15 . 1 . . . . 53 T CB . 15408 1 636 . 1 1 54 54 THR CG2 C 13 20.641 0.15 . 1 . . . . 53 T CG2 . 15408 1 637 . 1 1 54 54 THR N N 15 117.612 0.05 . 1 . . . . 53 T N . 15408 1 638 . 1 1 55 55 VAL H H 1 8.665 0.015 . 1 . . . . 54 V HN . 15408 1 639 . 1 1 55 55 VAL HA H 1 4.734 0.015 . 1 . . . . 54 V HA . 15408 1 640 . 1 1 55 55 VAL HB H 1 0.802 0.015 . 1 . . . . 54 V HB . 15408 1 641 . 1 1 55 55 VAL HG11 H 1 -0.214 0.015 . 4 . . . . 54 V HG11 . 15408 1 642 . 1 1 55 55 VAL HG12 H 1 -0.214 0.015 . 4 . . . . 54 V HG11 . 15408 1 643 . 1 1 55 55 VAL HG13 H 1 -0.214 0.015 . 4 . . . . 54 V HG11 . 15408 1 644 . 1 1 55 55 VAL HG21 H 1 0.494 0.015 . 4 . . . . 54 V HG21 . 15408 1 645 . 1 1 55 55 VAL HG22 H 1 0.494 0.015 . 4 . . . . 54 V HG21 . 15408 1 646 . 1 1 55 55 VAL HG23 H 1 0.494 0.015 . 4 . . . . 54 V HG21 . 15408 1 647 . 1 1 55 55 VAL C C 13 173.530 0.15 . 1 . . . . 54 V C . 15408 1 648 . 1 1 55 55 VAL CA C 13 59.199 0.15 . 1 . . . . 54 V CA . 15408 1 649 . 1 1 55 55 VAL CB C 13 33.233 0.15 . 1 . . . . 54 V CB . 15408 1 650 . 1 1 55 55 VAL CG1 C 13 20.730 0.15 . 2 . . . . 54 V CG1 . 15408 1 651 . 1 1 55 55 VAL CG2 C 13 20.303 0.15 . 2 . . . . 54 V CG2 . 15408 1 652 . 1 1 55 55 VAL N N 15 125.577 0.05 . 1 . . . . 54 V N . 15408 1 653 . 1 1 56 56 THR H H 1 8.534 0.015 . 1 . . . . 55 T HN . 15408 1 654 . 1 1 56 56 THR HA H 1 4.832 0.015 . 1 . . . . 55 T HA . 15408 1 655 . 1 1 56 56 THR HB H 1 3.968 0.015 . 1 . . . . 55 T HB . 15408 1 656 . 1 1 56 56 THR HG21 H 1 1.294 0.015 . 1 . . . . 55 T HG21 . 15408 1 657 . 1 1 56 56 THR HG22 H 1 1.294 0.015 . 1 . . . . 55 T HG21 . 15408 1 658 . 1 1 56 56 THR HG23 H 1 1.294 0.015 . 1 . . . . 55 T HG21 . 15408 1 659 . 1 1 56 56 THR C C 13 174.073 0.15 . 1 . . . . 55 T C . 15408 1 660 . 1 1 56 56 THR CA C 13 61.269 0.15 . 1 . . . . 55 T CA . 15408 1 661 . 1 1 56 56 THR CB C 13 70.704 0.15 . 1 . . . . 55 T CB . 15408 1 662 . 1 1 56 56 THR CG2 C 13 21.381 0.15 . 1 . . . . 55 T CG2 . 15408 1 663 . 1 1 56 56 THR N N 15 124.271 0.05 . 1 . . . . 55 T N . 15408 1 664 . 1 1 57 57 GLU H H 1 7.858 0.015 . 1 . . . . 56 E HN . 15408 1 665 . 1 1 57 57 GLU HA H 1 4.273 0.015 . 1 . . . . 56 E HA . 15408 1 666 . 1 1 57 57 GLU HB2 H 1 1.901 0.015 . 2 . . . . 56 E HB1 . 15408 1 667 . 1 1 57 57 GLU HB3 H 1 2.168 0.015 . 2 . . . . 56 E HB2 . 15408 1 668 . 1 1 57 57 GLU HG2 H 1 2.326 0.015 . 2 . . . . 56 E HG1 . 15408 1 669 . 1 1 57 57 GLU HG3 H 1 2.404 0.015 . 2 . . . . 56 E HG2 . 15408 1 670 . 1 1 57 57 GLU CA C 13 58.396 0.15 . 1 . . . . 56 E CA . 15408 1 671 . 1 1 57 57 GLU CB C 13 32.815 0.15 . 1 . . . . 56 E CB . 15408 1 672 . 1 1 57 57 GLU CG C 13 37.273 0.15 . 1 . . . . 56 E CG . 15408 1 673 . 1 1 57 57 GLU N N 15 133.916 0.05 . 1 . . . . 56 E N . 15408 1 stop_ save_ ########################################## # Hydrogen exchange protection factors # ########################################## save_H_exch_protection_factor_list _H_exch_protection_factor_list.Sf_category H_exch_protection_factors _H_exch_protection_factor_list.Sf_framecode H_exch_protection_factor_list _H_exch_protection_factor_list.Entry_ID 15408 _H_exch_protection_factor_list.ID 1 _H_exch_protection_factor_list.Sample_condition_list_ID 2 _H_exch_protection_factor_list.Sample_condition_list_label $sample_conditions_2 _H_exch_protection_factor_list.Std_values_source_cit_ID 1 _H_exch_protection_factor_list.Std_values_source_cit_label $entry_citation _H_exch_protection_factor_list.Details . _H_exch_protection_factor_list.Text_data_format . _H_exch_protection_factor_list.Text_data . loop_ _H_exch_protection_fact_experiment.Experiment_ID _H_exch_protection_fact_experiment.Experiment_name _H_exch_protection_fact_experiment.Sample_ID _H_exch_protection_fact_experiment.Sample_label _H_exch_protection_fact_experiment.Sample_state _H_exch_protection_fact_experiment.Entry_ID _H_exch_protection_fact_experiment.H_exch_protection_factor_list_ID 1 '2D 1H-15N HSQC' . . . 15408 1 2 '2D CLEANEX-PM' . . . 15408 1 stop_ loop_ _H_exch_protection_factor.ID _H_exch_protection_factor.Assembly_atom_ID _H_exch_protection_factor.Entity_assembly_ID _H_exch_protection_factor.Entity_ID _H_exch_protection_factor.Comp_index_ID _H_exch_protection_factor.Seq_ID _H_exch_protection_factor.Comp_ID _H_exch_protection_factor.Atom_ID _H_exch_protection_factor.Atom_type _H_exch_protection_factor.Atom_isotope_number _H_exch_protection_factor.Calculated_intrinsic_rate _H_exch_protection_factor.Val _H_exch_protection_factor.Val_err _H_exch_protection_factor.Resonance_ID _H_exch_protection_factor.Auth_entity_assembly_ID _H_exch_protection_factor.Auth_seq_ID _H_exch_protection_factor.Auth_comp_ID _H_exch_protection_factor.Auth_atom_ID _H_exch_protection_factor.Entry_ID _H_exch_protection_factor.H_exch_protection_factor_list_ID 1 . 1 1 3 3 THR H H 1 . 3.075 0.470 . . . . . 15408 1 2 . 1 1 4 4 PHE H H 1 . 5.03E+04 4768 . . . . . 15408 1 3 . 1 1 5 5 LYS H H 1 . 2.58E+04 343 . . . . . 15408 1 4 . 1 1 6 6 LEU H H 1 . 2.50E+04 306 . . . . . 15408 1 5 . 1 1 7 7 ILE H H 1 . 6.33E+03 600 . . . . . 15408 1 6 . 1 1 8 8 ILE H H 1 . 9.11E+03 120 . . . . . 15408 1 7 . 1 1 9 9 ASN H H 1 . 6.66E+03 2181 . . . . . 15408 1 8 . 1 1 10 10 GLY H H 1 . 7.349 1.072 . . . . . 15408 1 9 . 1 1 11 11 LYS H H 1 . 3.396 0.363 . . . . . 15408 1 10 . 1 1 12 12 THR H H 1 . 2.681 0.259 . . . . . 15408 1 11 . 1 1 13 13 LEU H H 1 . 0.840 0.122 . . . . . 15408 1 12 . 1 1 14 14 LYS H H 1 . 1.015 0.134 . . . . . 15408 1 13 . 1 1 15 15 GLY H H 1 . 4.620 0.840 . . . . . 15408 1 14 . 1 1 16 16 GLU H H 1 . 0.981 0.119 . . . . . 15408 1 15 . 1 1 17 17 THR H H 1 . 2.032 0.242 . . . . . 15408 1 16 . 1 1 18 18 THR H H 1 . 3.374 0.557 . . . . . 15408 1 17 . 1 1 19 19 THR H H 1 . 3.36E+03 2081 . . . . . 15408 1 18 . 1 1 20 20 GLU H H 1 . 1.066 0.156 . . . . . 15408 1 19 . 1 1 21 21 ALA H H 1 . 2.41E+03 199 . . . . . 15408 1 20 . 1 1 22 22 VAL H H 1 . 0.530 0.047 . . . . . 15408 1 21 . 1 1 23 23 ASP H H 1 . . . . . . . . 15408 1 22 . 1 1 24 24 ALA H H 1 . 1.424 0.173 . . . . . 15408 1 23 . 1 1 25 25 ALA H H 1 . 1.870 0.307 . . . . . 15408 1 24 . 1 1 26 26 THR H H 1 . 2.662 0.596 . . . . . 15408 1 25 . 1 1 27 27 ALA H H 1 . 1.45E+04 359 . . . . . 15408 1 26 . 1 1 28 28 GLU H H 1 . 0.548 0.147 . . . . . 15408 1 27 . 1 1 29 29 LYS H H 1 . 1.03E+04 118 . . . . . 15408 1 28 . 1 1 30 30 VAL H H 1 . 9.37E+04 1145 . . . . . 15408 1 29 . 1 1 31 31 LEU H H 1 . 9.32E+04 1518 . . . . . 15408 1 30 . 1 1 32 32 LYS H H 1 . 1.38E+04 231 . . . . . 15408 1 31 . 1 1 33 33 GLN H H 1 . 9.88E+03 229 . . . . . 15408 1 32 . 1 1 34 34 TYR H H 1 . 2.75E+03 536 . . . . . 15408 1 33 . 1 1 35 35 ILE H H 1 . 7.51E+04 1402 . . . . . 15408 1 34 . 1 1 36 36 ASN H H 1 . 3.228 0.556 . . . . . 15408 1 35 . 1 1 37 37 ASP H H 1 . 3.527 0.425 . . . . . 15408 1 36 . 1 1 38 38 ASN H H 1 . 2.407 0.631 . . . . . 15408 1 37 . 1 1 39 39 GLY H H 1 . 6.635 1.202 . . . . . 15408 1 38 . 1 1 40 40 ILE H H 1 . 0.327 0.067 . . . . . 15408 1 39 . 1 1 41 41 ASP H H 1 . 0.753 0.095 . . . . . 15408 1 40 . 1 1 42 42 GLY H H 1 . 2.488 0.328 . . . . . 15408 1 41 . 1 1 43 43 GLU H H 1 . 1.61E+03 203 . . . . . 15408 1 42 . 1 1 44 44 TRP H H 1 . 0.705 0.110 . . . . . 15408 1 43 . 1 1 45 45 THR H H 1 . 3.23E+04 956 . . . . . 15408 1 44 . 1 1 46 46 TYR H H 1 . 2.246 0.317 . . . . . 15408 1 45 . 1 1 47 47 ASP H H 1 . 2.12E+04 316 . . . . . 15408 1 46 . 1 1 48 48 ASP H H 1 . 0.842 0.094 . . . . . 15408 1 47 . 1 1 49 49 ALA H H 1 . 1.346 0.222 . . . . . 15408 1 48 . 1 1 50 50 THR H H 1 . 2.48E+03 347 . . . . . 15408 1 49 . 1 1 51 51 LYS H H 1 . 3.26E+04 335 . . . . . 15408 1 50 . 1 1 52 52 THR H H 1 . 2.22E+04 867 . . . . . 15408 1 51 . 1 1 53 53 TRP H H 1 . 2.11E+04 262 . . . . . 15408 1 52 . 1 1 54 54 THR H H 1 . 3.448 2.117 . . . . . 15408 1 53 . 1 1 55 55 VAL H H 1 . 1.63E+04 273 . . . . . 15408 1 54 . 1 1 56 56 THR H H 1 . 8.63E+03 73 . . . . . 15408 1 55 . 1 1 57 57 GLU H H 1 . 5.25E+03 65 . . . . . 15408 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list _Heteronucl_T1_list.Entry_ID 15408 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 10 '2D 1H-15N HSQC' . . . 15408 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 THR N N 15 339.7 6.5 . . . . . 15408 1 2 . 1 1 3 3 THR N N 15 471.0 17.8 . . . . . 15408 1 3 . 1 1 4 4 PHE N N 15 392.7 10.8 . . . . . 15408 1 4 . 1 1 5 5 LYS N N 15 442.8 8.8 . . . . . 15408 1 5 . 1 1 6 6 LEU N N 15 431.5 7.0 . . . . . 15408 1 6 . 1 1 7 7 ILE N N 15 450.8 9.1 . . . . . 15408 1 7 . 1 1 8 8 ILE N N 15 494.2 7.8 . . . . . 15408 1 8 . 1 1 9 9 ASN N N 15 426.1 14.5 . . . . . 15408 1 9 . 1 1 10 10 GLY N N 15 419.0 17.1 . . . . . 15408 1 10 . 1 1 11 11 LYS N N 15 423.0 7.7 . . . . . 15408 1 11 . 1 1 12 12 THR N N 15 463.3 15.5 . . . . . 15408 1 12 . 1 1 13 13 LEU N N 15 480.5 7.8 . . . . . 15408 1 13 . 1 1 14 14 LYS N N 15 493.1 13.8 . . . . . 15408 1 14 . 1 1 15 15 GLY N N 15 601.5 28.4 . . . . . 15408 1 15 . 1 1 16 16 GLU N N 15 486.3 7.0 . . . . . 15408 1 16 . 1 1 17 17 THR N N 15 471.4 7.7 . . . . . 15408 1 17 . 1 1 18 18 THR N N 15 407.0 5.1 . . . . . 15408 1 18 . 1 1 19 19 THR N N 15 413.6 8.1 . . . . . 15408 1 19 . 1 1 20 20 GLU N N 15 412.3 16.2 . . . . . 15408 1 20 . 1 1 21 21 ALA N N 15 435.5 7.0 . . . . . 15408 1 21 . 1 1 22 22 VAL N N 15 505.4 31.8 . . . . . 15408 1 22 . 1 1 23 23 ASP N N 15 451.9 5.8 . . . . . 15408 1 23 . 1 1 24 24 ALA N N 15 432.8 9.1 . . . . . 15408 1 24 . 1 1 25 25 ALA N N 15 513.0 16.6 . . . . . 15408 1 25 . 1 1 26 26 THR N N 15 423.7 10.2 . . . . . 15408 1 26 . 1 1 27 27 ALA N N 15 414.2 4.9 . . . . . 15408 1 27 . 1 1 29 29 LYS N N 15 507.2 12.9 . . . . . 15408 1 28 . 1 1 30 30 VAL N N 15 475.5 10.1 . . . . . 15408 1 29 . 1 1 31 31 LEU N N 15 465.2 7.1 . . . . . 15408 1 30 . 1 1 32 32 LYS N N 15 476.3 10.5 . . . . . 15408 1 31 . 1 1 33 33 GLN N N 15 461.6 12.9 . . . . . 15408 1 32 . 1 1 34 34 TYR N N 15 394.6 24.5 . . . . . 15408 1 33 . 1 1 35 35 ILE N N 15 395.7 17.6 . . . . . 15408 1 34 . 1 1 36 36 ASN N N 15 484.1 6.1 . . . . . 15408 1 35 . 1 1 37 37 ASP N N 15 477.0 8.3 . . . . . 15408 1 36 . 1 1 38 38 ASN N N 15 492.3 10.6 . . . . . 15408 1 37 . 1 1 39 39 GLY N N 15 516.4 14.8 . . . . . 15408 1 38 . 1 1 40 40 ILE N N 15 476.0 6.8 . . . . . 15408 1 39 . 1 1 41 41 ASP N N 15 601.1 26.3 . . . . . 15408 1 40 . 1 1 42 42 GLY N N 15 595.8 14.0 . . . . . 15408 1 41 . 1 1 44 44 TRP N N 15 437.5 17.5 . . . . . 15408 1 42 . 1 1 45 45 THR N N 15 416.5 7.5 . . . . . 15408 1 43 . 1 1 46 46 TYR N N 15 428.6 10.7 . . . . . 15408 1 44 . 1 1 47 47 ASP N N 15 435.4 5.6 . . . . . 15408 1 45 . 1 1 48 48 ASP N N 15 464.9 12.5 . . . . . 15408 1 46 . 1 1 49 49 ALA N N 15 611.1 52.3 . . . . . 15408 1 47 . 1 1 50 50 THR N N 15 433.6 13.2 . . . . . 15408 1 48 . 1 1 51 51 LYS N N 15 401.4 10.2 . . . . . 15408 1 49 . 1 1 52 52 THR N N 15 396.6 7.3 . . . . . 15408 1 50 . 1 1 53 53 TRP N N 15 464.5 17.9 . . . . . 15408 1 51 . 1 1 54 54 THR N N 15 361.0 62.3 . . . . . 15408 1 52 . 1 1 55 55 VAL N N 15 445.1 29.8 . . . . . 15408 1 53 . 1 1 56 56 THR N N 15 483.3 28.8 . . . . . 15408 1 54 . 1 1 57 57 GLU N N 15 477.7 12.9 . . . . . 15408 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list _Heteronucl_T2_list.Entry_ID 15408 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 10 '2D 1H-15N HSQC' . . . 15408 1 11 '2D nz cross-correlation' . . . 15408 1 12 '2D nxy cross-correlation' . . . 15408 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 THR N N 15 58.1 3.3 6.42 1.25 . . . . . 15408 1 2 . 1 1 3 3 THR N N 15 126.5 1.7 0.25 0.59 . . . . . 15408 1 3 . 1 1 4 4 PHE N N 15 80.4 3.7 . . . . . . . 15408 1 4 . 1 1 5 5 LYS N N 15 87.2 3.1 1.06 0.93 . . . . . 15408 1 5 . 1 1 6 6 LEU N N 15 128.6 3.2 . . . . . . . 15408 1 6 . 1 1 7 7 ILE N N 15 80.4 3.7 . . . . . . . 15408 1 7 . 1 1 8 8 ILE N N 15 129.2 2.5 0.37 0.52 . . . . . 15408 1 8 . 1 1 9 9 ASN N N 15 105.7 3.8 0.83 0.56 . . . . . 15408 1 9 . 1 1 10 10 GLY N N 15 99.7 5.1 0.60 0.63 . . . . . 15408 1 10 . 1 1 11 11 LYS N N 15 137.4 2.5 . . . . . . . 15408 1 11 . 1 1 12 12 THR N N 15 84.1 2.7 5.68 0.67 . . . . . 15408 1 12 . 1 1 13 13 LEU N N 15 150.6 2.9 0.59 0.47 . . . . . 15408 1 13 . 1 1 14 14 LYS N N 15 113.0 3.2 2.44 0.51 . . . . . 15408 1 14 . 1 1 15 15 GLY N N 15 117.1 2.9 2.77 0.49 . . . . . 15408 1 15 . 1 1 16 16 GLU N N 15 127.1 4.3 0.75 0.31 . . . . . 15408 1 16 . 1 1 17 17 THR N N 15 73.8 3.4 5.71 0.69 . . . . . 15408 1 17 . 1 1 18 18 THR N N 15 67.1 3.2 3.88 3.41 . . . . . 15408 1 18 . 1 1 19 19 THR N N 15 119.5 3.4 0.64 0.41 . . . . . 15408 1 19 . 1 1 20 20 GLU N N 15 125.1 4.0 . . . . . . . 15408 1 20 . 1 1 21 21 ALA N N 15 135.9 3.0 . . . . . . . 15408 1 21 . 1 1 22 22 VAL N N 15 120.7 2.7 1.63 0.68 . . . . . 15408 1 22 . 1 1 23 23 ASP N N 15 59.9 2.0 6.62 0.50 . . . . . 15408 1 23 . 1 1 24 24 ALA N N 15 109.8 3.2 0.07 0.46 . . . . . 15408 1 24 . 1 1 25 25 ALA N N 15 81.0 1.8 4.76 0.47 . . . . . 15408 1 25 . 1 1 26 26 THR N N 15 43.3 1.6 11.70 2.52 . . . . . 15408 1 26 . 1 1 27 27 ALA N N 15 97.5 6.4 1.25 0.80 . . . . . 15408 1 27 . 1 1 28 28 GLU N N 15 93.1 14.3 . . . . . . . 15408 1 28 . 1 1 29 29 LYS N N 15 111.6 1.7 2.02 0.57 . . . . . 15408 1 29 . 1 1 30 30 VAL N N 15 117.1 3.7 1.26 0.76 . . . . . 15408 1 30 . 1 1 31 31 LEU N N 15 96.7 3.5 1.82 0.46 . . . . . 15408 1 31 . 1 1 32 32 LYS N N 15 62.3 2.1 5.14 1.35 . . . . . 15408 1 32 . 1 1 33 33 GLN N N 15 97.9 2.4 1.96 0.64 . . . . . 15408 1 33 . 1 1 34 34 TYR N N 15 86.4 3.1 1.93 1.13 . . . . . 15408 1 34 . 1 1 35 35 ILE N N 15 104.8 4.2 . . . . . . . 15408 1 35 . 1 1 36 36 ASN N N 15 96.8 5.6 1.79 0.91 . . . . . 15408 1 36 . 1 1 37 37 ASP N N 15 95.5 2.6 2.37 0.60 . . . . . 15408 1 37 . 1 1 38 38 ASN N N 15 91.3 4.5 3.40 0.83 . . . . . 15408 1 38 . 1 1 39 39 GLY N N 15 98.5 1.9 3.00 0.73 . . . . . 15408 1 39 . 1 1 40 40 ILE N N 15 108.5 3.1 1.11 0.53 . . . . . 15408 1 40 . 1 1 41 41 ASP N N 15 64.9 3.1 9.55 0.81 . . . . . 15408 1 41 . 1 1 42 42 GLY N N 15 166.0 5.5 0.96 0.35 . . . . . 15408 1 42 . 1 1 43 43 GLU N N 15 131.1 5.1 . . . . . . . 15408 1 43 . 1 1 44 44 TRP N N 15 84.0 2.7 4.34 0.74 . . . . . 15408 1 44 . 1 1 45 45 THR N N 15 123.3 9.4 . . . . . . . 15408 1 45 . 1 1 46 46 TYR N N 15 61.8 2.8 6.28 0.51 . . . . . 15408 1 46 . 1 1 47 47 ASP N N 15 142.0 2.2 0.01 0.39 . . . . . 15408 1 47 . 1 1 48 48 ASP N N 15 155.1 2.3 . . . . . . . 15408 1 48 . 1 1 49 49 ALA N N 15 149.8 3.1 1.42 0.80 . . . . . 15408 1 49 . 1 1 50 50 THR N N 15 119.3 3.1 0.61 0.61 . . . . . 15408 1 50 . 1 1 51 51 LYS N N 15 93.3 2.2 1.59 0.51 . . . . . 15408 1 51 . 1 1 52 52 THR N N 15 89.4 10.0 0.31 2.03 . . . . . 15408 1 52 . 1 1 53 53 TRP N N 15 84.9 5.5 3.34 1.34 . . . . . 15408 1 53 . 1 1 55 55 VAL N N 15 77.0 7.6 6.39 1.87 . . . . . 15408 1 54 . 1 1 56 56 THR N N 15 115.6 3.0 0.60 0.72 . . . . . 15408 1 55 . 1 1 57 57 GLU N N 15 76.0 2.9 4.01 0.50 . . . . . 15408 1 stop_ save_