data_6539 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6539 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Comparison of the oxidized and reduced form of the human ADAP hSH3-1 domain' 'Structure analysis' . 6539 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID 1 6536 'Assignments of the hSH3-1 domain in reduced form' . 6539 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6539 _Entry.Title ; 1H,15N,13C backbone and sidechain assignment for human ADAP hSH3-1 domain in oxidized form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-08 _Entry.Accession_date 2005-03-08 _Entry.Last_release_date 2005-07-26 _Entry.Original_release_date 2005-07-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Juergen Zimmermann . . . 6539 2 Christian Freund . . . 6539 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . FMP . 6539 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6539 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 226 6539 '15N chemical shifts' 77 6539 '1H chemical shifts' 480 6539 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-07-26 2005-03-08 original author . 6539 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2GTO 'BMRB Entry Tracking System' 6539 . 6536 'Assignments of the same domain, in reduced form' 6539 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6539 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR assignment of the reduced and oxidized forms of the human ADAP hSH3-1 domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 1 _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 94 _Citation.Page_last 94 _Citation.Year 2005 _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 Juergen Zimmermann . . . 6539 1 2 Christian Freund . . . 6539 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6539 _Assembly.ID 1 _Assembly.Name 'hSH3-1 domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 'hSH3-1 domain' 1 $hSH3-1_domain . . yes native no no . . . 6539 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hSH3-1_domain _Entity.Sf_category entity _Entity.Sf_framecode hSH3-1_domain _Entity.Entry_ID 6539 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'hSH3-1 domain' _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 ; EKKEQKEKEKKEQEIKKKFK LTGPIQVIHLAKACCDVKGG KNELSFKQGEQIEIIRITDN PEGKWLGRTARGSYGYIKTT AVEIDYDSLKLKKDLE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11861.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6536 . hSH3-1_domain . . . . . 100.00 96 100.00 100.00 6.07e-60 . . . . 6539 1 2 no PDB 2GTJ . "Reduced Form Of Adap Hsh3-N-Domain" . . . . . 100.00 96 100.00 100.00 6.07e-60 . . . . 6539 1 3 no PDB 2GTO . "Oxidized Form Of Adap Hsh3-N" . . . . . 100.00 96 100.00 100.00 6.07e-60 . . . . 6539 1 4 no GB AAH15933 . "FYB protein, partial [Homo sapiens]" . . . . . 97.92 747 100.00 100.00 2.48e-56 . . . . 6539 1 5 no GB EAW55983 . "FYN binding protein (FYB-120/130), isoform CRA_c [Homo sapiens]" . . . . . 97.92 646 100.00 100.00 8.15e-57 . . . . 6539 1 6 no REF XP_004605646 . "PREDICTED: FYN-binding protein [Sorex araneus]" . . . . . 76.04 791 97.26 97.26 1.38e-40 . . . . 6539 1 7 no REF XP_008990385 . "PREDICTED: FYN-binding protein isoform X4 [Callithrix jacchus]" . . . . . 97.92 730 98.94 100.00 5.98e-56 . . . . 6539 1 8 no REF XP_008990387 . "PREDICTED: FYN-binding protein isoform X5 [Callithrix jacchus]" . . . . . 97.92 719 98.94 100.00 1.25e-55 . . . . 6539 1 9 no REF XP_008990388 . "PREDICTED: FYN-binding protein isoform X6 [Callithrix jacchus]" . . . . . 97.92 692 98.94 100.00 4.90e-56 . . . . 6539 1 10 no REF XP_008990389 . "PREDICTED: FYN-binding protein isoform X7 [Callithrix jacchus]" . . . . . 97.92 684 98.94 100.00 2.87e-56 . . . . 6539 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SH3 domain' . 6539 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID SH3 6539 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 . GLU . 6539 1 2 . LYS . 6539 1 3 . LYS . 6539 1 4 . GLU . 6539 1 5 . GLN . 6539 1 6 . LYS . 6539 1 7 . GLU . 6539 1 8 . LYS . 6539 1 9 . GLU . 6539 1 10 . LYS . 6539 1 11 . LYS . 6539 1 12 . GLU . 6539 1 13 . GLN . 6539 1 14 . GLU . 6539 1 15 . ILE . 6539 1 16 . LYS . 6539 1 17 . LYS . 6539 1 18 . LYS . 6539 1 19 . PHE . 6539 1 20 . LYS . 6539 1 21 . LEU . 6539 1 22 . THR . 6539 1 23 . GLY . 6539 1 24 . PRO . 6539 1 25 . ILE . 6539 1 26 . GLN . 6539 1 27 . VAL . 6539 1 28 . ILE . 6539 1 29 . HIS . 6539 1 30 . LEU . 6539 1 31 . ALA . 6539 1 32 . LYS . 6539 1 33 . ALA . 6539 1 34 . CYS . 6539 1 35 . CYS . 6539 1 36 . ASP . 6539 1 37 . VAL . 6539 1 38 . LYS . 6539 1 39 . GLY . 6539 1 40 . GLY . 6539 1 41 . LYS . 6539 1 42 . ASN . 6539 1 43 . GLU . 6539 1 44 . LEU . 6539 1 45 . SER . 6539 1 46 . PHE . 6539 1 47 . LYS . 6539 1 48 . GLN . 6539 1 49 . GLY . 6539 1 50 . GLU . 6539 1 51 . GLN . 6539 1 52 . ILE . 6539 1 53 . GLU . 6539 1 54 . ILE . 6539 1 55 . ILE . 6539 1 56 . ARG . 6539 1 57 . ILE . 6539 1 58 . THR . 6539 1 59 . ASP . 6539 1 60 . ASN . 6539 1 61 . PRO . 6539 1 62 . GLU . 6539 1 63 . GLY . 6539 1 64 . LYS . 6539 1 65 . TRP . 6539 1 66 . LEU . 6539 1 67 . GLY . 6539 1 68 . ARG . 6539 1 69 . THR . 6539 1 70 . ALA . 6539 1 71 . ARG . 6539 1 72 . GLY . 6539 1 73 . SER . 6539 1 74 . TYR . 6539 1 75 . GLY . 6539 1 76 . TYR . 6539 1 77 . ILE . 6539 1 78 . LYS . 6539 1 79 . THR . 6539 1 80 . THR . 6539 1 81 . ALA . 6539 1 82 . VAL . 6539 1 83 . GLU . 6539 1 84 . ILE . 6539 1 85 . ASP . 6539 1 86 . TYR . 6539 1 87 . ASP . 6539 1 88 . SER . 6539 1 89 . LEU . 6539 1 90 . LYS . 6539 1 91 . LEU . 6539 1 92 . LYS . 6539 1 93 . LYS . 6539 1 94 . ASP . 6539 1 95 . LEU . 6539 1 96 . GLU . 6539 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 . GLU 1 1 6539 1 . LYS 2 2 6539 1 . LYS 3 3 6539 1 . GLU 4 4 6539 1 . GLN 5 5 6539 1 . LYS 6 6 6539 1 . GLU 7 7 6539 1 . LYS 8 8 6539 1 . GLU 9 9 6539 1 . LYS 10 10 6539 1 . LYS 11 11 6539 1 . GLU 12 12 6539 1 . GLN 13 13 6539 1 . GLU 14 14 6539 1 . ILE 15 15 6539 1 . LYS 16 16 6539 1 . LYS 17 17 6539 1 . LYS 18 18 6539 1 . PHE 19 19 6539 1 . LYS 20 20 6539 1 . LEU 21 21 6539 1 . THR 22 22 6539 1 . GLY 23 23 6539 1 . PRO 24 24 6539 1 . ILE 25 25 6539 1 . GLN 26 26 6539 1 . VAL 27 27 6539 1 . ILE 28 28 6539 1 . HIS 29 29 6539 1 . LEU 30 30 6539 1 . ALA 31 31 6539 1 . LYS 32 32 6539 1 . ALA 33 33 6539 1 . CYS 34 34 6539 1 . CYS 35 35 6539 1 . ASP 36 36 6539 1 . VAL 37 37 6539 1 . LYS 38 38 6539 1 . GLY 39 39 6539 1 . GLY 40 40 6539 1 . LYS 41 41 6539 1 . ASN 42 42 6539 1 . GLU 43 43 6539 1 . LEU 44 44 6539 1 . SER 45 45 6539 1 . PHE 46 46 6539 1 . LYS 47 47 6539 1 . GLN 48 48 6539 1 . GLY 49 49 6539 1 . GLU 50 50 6539 1 . GLN 51 51 6539 1 . ILE 52 52 6539 1 . GLU 53 53 6539 1 . ILE 54 54 6539 1 . ILE 55 55 6539 1 . ARG 56 56 6539 1 . ILE 57 57 6539 1 . THR 58 58 6539 1 . ASP 59 59 6539 1 . ASN 60 60 6539 1 . PRO 61 61 6539 1 . GLU 62 62 6539 1 . GLY 63 63 6539 1 . LYS 64 64 6539 1 . TRP 65 65 6539 1 . LEU 66 66 6539 1 . GLY 67 67 6539 1 . ARG 68 68 6539 1 . THR 69 69 6539 1 . ALA 70 70 6539 1 . ARG 71 71 6539 1 . GLY 72 72 6539 1 . SER 73 73 6539 1 . TYR 74 74 6539 1 . GLY 75 75 6539 1 . TYR 76 76 6539 1 . ILE 77 77 6539 1 . LYS 78 78 6539 1 . THR 79 79 6539 1 . THR 80 80 6539 1 . ALA 81 81 6539 1 . VAL 82 82 6539 1 . GLU 83 83 6539 1 . ILE 84 84 6539 1 . ASP 85 85 6539 1 . TYR 86 86 6539 1 . ASP 87 87 6539 1 . SER 88 88 6539 1 . LEU 89 89 6539 1 . LYS 90 90 6539 1 . LEU 91 91 6539 1 . LYS 92 92 6539 1 . LYS 93 93 6539 1 . ASP 94 94 6539 1 . LEU 95 95 6539 1 . GLU 96 96 6539 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 6539 _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 $hSH3-1_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . 'T cells' . . . . . . . . . . . . . 6539 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 6539 _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 $hSH3-1_domain . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6539 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6539 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'SH3 domain' '[U-13C; U-15N]' . . 1 $hSH3-1_domain . . 1.0 . . mM 0.05 . . . 6539 1 2 NaCl . . . . . . . 20 . . mM . . . . 6539 1 3 Potassiumdihydrogenphosphate . . . . . . . 50 . . mM . . . . 6539 1 4 Hydrogenperoxide . . . . . . . 4 . . mM . . . . 6539 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6539 _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 pH 7.0 0.05 pH 6539 1 temperature 300 1 K 6539 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6539 _Software.ID 1 _Software.Name AZARA _Software.Version 2.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 6539 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6539 _Software.ID 2 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6539 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600_MHz _NMR_spectrometer.Entry_ID 6539 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6539 _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 15N_NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 6539 1 2 13C-NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 6539 1 3 HNCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 6539 1 4 2D-NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 6539 1 5 15N-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $600_MHz . . . . . . . . . . . . . . . . 6539 1 stop_ save_ save_15N_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N_NOESY _NMR_spec_expt.Entry_ID 6539 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 15N-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600_MHz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_13C_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C_NOESY _NMR_spec_expt.Entry_ID 6539 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 13C-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600_MHz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCO _NMR_spec_expt.Entry_ID 6539 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600_MHz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_2D_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_NOESY _NMR_spec_expt.Entry_ID 6539 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 2D-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600_MHz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N_HSQC _NMR_spec_expt.Entry_ID 6539 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600_MHz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6539 _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 0.0 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 6539 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $citation_1 . . 1 $citation_1 6539 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 6539 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6539 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 15N_NOESY 1 $sample_1 isotropic 6539 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 11 11 LYS CA C 13 58.643 0.002 . 1 . . . . . LYS CA . 6539 1 2 . 1 1 11 11 LYS CB C 13 31.971 0.002 . 1 . . . . . LYS CB . 6539 1 3 . 1 1 12 12 GLU H H 1 8.271 0.048 . 1 . . . . . GLU H . 6539 1 4 . 1 1 12 12 GLU HA H 1 3.911 0.013 . 1 . . . . . GLU HA . 6539 1 5 . 1 1 12 12 GLU HB2 H 1 2.054 0.042 . 2 . . . . . GLU HB2 . 6539 1 6 . 1 1 12 12 GLU HB3 H 1 2.181 0.036 . 2 . . . . . GLU HB3 . 6539 1 7 . 1 1 12 12 GLU HG2 H 1 2.444 0.040 . 1 . . . . . GLU HG . 6539 1 8 . 1 1 12 12 GLU HG3 H 1 2.444 0.040 . 1 . . . . . GLU HG . 6539 1 9 . 1 1 12 12 GLU CA C 13 59.697 0.067 . 1 . . . . . GLU CA . 6539 1 10 . 1 1 12 12 GLU CB C 13 29.481 0.069 . 1 . . . . . GLU CB . 6539 1 11 . 1 1 12 12 GLU CG C 13 37.284 0.002 . 1 . . . . . GLU CG . 6539 1 12 . 1 1 12 12 GLU N N 15 119.353 0.023 . 1 . . . . . GLU N . 6539 1 13 . 1 1 13 13 GLN H H 1 8.170 0.042 . 1 . . . . . GLN H . 6539 1 14 . 1 1 13 13 GLN HA H 1 4.154 0.019 . 1 . . . . . GLN HA . 6539 1 15 . 1 1 13 13 GLN HB2 H 1 1.855 0.002 . 2 . . . . . GLN HB2 . 6539 1 16 . 1 1 13 13 GLN HB3 H 1 2.103 0.031 . 2 . . . . . GLN HB3 . 6539 1 17 . 1 1 13 13 GLN CA C 13 58.847 0.002 . 1 . . . . . GLN CA . 6539 1 18 . 1 1 13 13 GLN CB C 13 28.201 0.002 . 1 . . . . . GLN CB . 6539 1 19 . 1 1 13 13 GLN N N 15 118.337 0.067 . 1 . . . . . GLN N . 6539 1 20 . 1 1 14 14 GLU H H 1 8.208 0.054 . 1 . . . . . GLU H . 6539 1 21 . 1 1 14 14 GLU HA H 1 4.075 0.011 . 1 . . . . . GLU HA . 6539 1 22 . 1 1 14 14 GLU HB2 H 1 2.244 0.066 . 1 . . . . . GLU HB . 6539 1 23 . 1 1 14 14 GLU HB3 H 1 2.244 0.066 . 1 . . . . . GLU HB . 6539 1 24 . 1 1 14 14 GLU CA C 13 59.228 0.004 . 1 . . . . . GLU CA . 6539 1 25 . 1 1 14 14 GLU CB C 13 29.422 0.025 . 1 . . . . . GLU CB . 6539 1 26 . 1 1 14 14 GLU N N 15 121.332 0.018 . 1 . . . . . GLU N . 6539 1 27 . 1 1 15 15 ILE H H 1 7.964 0.043 . 1 . . . . . ILE H . 6539 1 28 . 1 1 15 15 ILE HA H 1 3.746 0.011 . 1 . . . . . ILE HA . 6539 1 29 . 1 1 15 15 ILE HB H 1 1.854 0.027 . 1 . . . . . ILE HB . 6539 1 30 . 1 1 15 15 ILE HG12 H 1 1.272 0.435 . 2 . . . . . ILE HG12 . 6539 1 31 . 1 1 15 15 ILE HG13 H 1 1.376 0.288 . 2 . . . . . ILE HG13 . 6539 1 32 . 1 1 15 15 ILE HG21 H 1 0.673 0.013 . 1 . . . . . ILE HG2 . 6539 1 33 . 1 1 15 15 ILE HG22 H 1 0.673 0.013 . 1 . . . . . ILE HG2 . 6539 1 34 . 1 1 15 15 ILE HG23 H 1 0.673 0.013 . 1 . . . . . ILE HG2 . 6539 1 35 . 1 1 15 15 ILE HD11 H 1 0.437 0.016 . 1 . . . . . ILE HD1 . 6539 1 36 . 1 1 15 15 ILE HD12 H 1 0.437 0.016 . 1 . . . . . ILE HD1 . 6539 1 37 . 1 1 15 15 ILE HD13 H 1 0.437 0.016 . 1 . . . . . ILE HD1 . 6539 1 38 . 1 1 15 15 ILE CA C 13 63.566 0.217 . 1 . . . . . ILE CA . 6539 1 39 . 1 1 15 15 ILE CB C 13 37.337 0.117 . 1 . . . . . ILE CB . 6539 1 40 . 1 1 15 15 ILE CG1 C 13 27.900 0.265 . 1 . . . . . ILE CG1 . 6539 1 41 . 1 1 15 15 ILE CG2 C 13 12.572 0.108 . 1 . . . . . ILE CG2 . 6539 1 42 . 1 1 15 15 ILE CD1 C 13 17.342 0.076 . 1 . . . . . ILE CD1 . 6539 1 43 . 1 1 15 15 ILE N N 15 121.351 0.028 . 1 . . . . . ILE N . 6539 1 44 . 1 1 16 16 LYS H H 1 8.214 0.037 . 1 . . . . . LYS H . 6539 1 45 . 1 1 16 16 LYS HA H 1 3.878 0.006 . 1 . . . . . LYS HA . 6539 1 46 . 1 1 16 16 LYS HB2 H 1 1.872 0.030 . 2 . . . . . LYS HB2 . 6539 1 47 . 1 1 16 16 LYS HB3 H 1 2.075 0.035 . 2 . . . . . LYS HB3 . 6539 1 48 . 1 1 16 16 LYS HG2 H 1 0.817 0.006 . 2 . . . . . LYS HG2 . 6539 1 49 . 1 1 16 16 LYS HG3 H 1 1.207 0.014 . 2 . . . . . LYS HG3 . 6539 1 50 . 1 1 16 16 LYS HD2 H 1 1.647 0.000 . 1 . . . . . LYS HD . 6539 1 51 . 1 1 16 16 LYS HD3 H 1 1.647 0.000 . 1 . . . . . LYS HD . 6539 1 52 . 1 1 16 16 LYS HE2 H 1 1.763 0.002 . 1 . . . . . LYS HE . 6539 1 53 . 1 1 16 16 LYS HE3 H 1 1.763 0.002 . 1 . . . . . LYS HE . 6539 1 54 . 1 1 16 16 LYS CA C 13 60.532 0.065 . 1 . . . . . LYS CA . 6539 1 55 . 1 1 16 16 LYS CB C 13 31.762 0.123 . 1 . . . . . LYS CB . 6539 1 56 . 1 1 16 16 LYS CG C 13 25.838 0.242 . 1 . . . . . LYS CG . 6539 1 57 . 1 1 16 16 LYS CD C 13 29.492 0.002 . 1 . . . . . LYS CD . 6539 1 58 . 1 1 16 16 LYS CE C 13 25.984 0.002 . 1 . . . . . LYS CE . 6539 1 59 . 1 1 16 16 LYS N N 15 118.955 0.069 . 1 . . . . . LYS N . 6539 1 60 . 1 1 17 17 LYS H H 1 7.746 0.043 . 1 . . . . . LYS H . 6539 1 61 . 1 1 17 17 LYS HA H 1 4.130 0.040 . 1 . . . . . LYS HA . 6539 1 62 . 1 1 17 17 LYS HB2 H 1 1.941 0.039 . 1 . . . . . LYS HB . 6539 1 63 . 1 1 17 17 LYS HB3 H 1 1.941 0.039 . 1 . . . . . LYS HB . 6539 1 64 . 1 1 17 17 LYS CA C 13 58.923 0.057 . 1 . . . . . LYS CA . 6539 1 65 . 1 1 17 17 LYS CB C 13 32.503 0.012 . 1 . . . . . LYS CB . 6539 1 66 . 1 1 17 17 LYS N N 15 117.628 0.048 . 1 . . . . . LYS N . 6539 1 67 . 1 1 18 18 LYS H H 1 8.046 0.033 . 1 . . . . . LYS H . 6539 1 68 . 1 1 18 18 LYS HA H 1 3.846 0.005 . 1 . . . . . LYS HA . 6539 1 69 . 1 1 18 18 LYS HB2 H 1 1.415 0.021 . 2 . . . . . LYS HB2 . 6539 1 70 . 1 1 18 18 LYS HB3 H 1 1.661 0.016 . 2 . . . . . LYS HB3 . 6539 1 71 . 1 1 18 18 LYS HG2 H 1 0.420 0.007 . 2 . . . . . LYS HG2 . 6539 1 72 . 1 1 18 18 LYS HG3 H 1 0.997 0.016 . 2 . . . . . LYS HG3 . 6539 1 73 . 1 1 18 18 LYS HE2 H 1 2.753 0.007 . 1 . . . . . LYS HE . 6539 1 74 . 1 1 18 18 LYS HE3 H 1 2.753 0.007 . 1 . . . . . LYS HE . 6539 1 75 . 1 1 18 18 LYS CA C 13 59.313 0.057 . 1 . . . . . LYS CA . 6539 1 76 . 1 1 18 18 LYS CB C 13 32.480 0.062 . 1 . . . . . LYS CB . 6539 1 77 . 1 1 18 18 LYS CG C 13 24.212 0.148 . 1 . . . . . LYS CG . 6539 1 78 . 1 1 18 18 LYS CE C 13 41.787 0.040 . 1 . . . . . LYS CE . 6539 1 79 . 1 1 18 18 LYS N N 15 120.433 0.017 . 1 . . . . . LYS N . 6539 1 80 . 1 1 19 19 PHE H H 1 7.679 0.036 . 1 . . . . . PHE H . 6539 1 81 . 1 1 19 19 PHE HA H 1 4.712 0.020 . 1 . . . . . PHE HA . 6539 1 82 . 1 1 19 19 PHE HB2 H 1 2.475 0.015 . 2 . . . . . PHE HB2 . 6539 1 83 . 1 1 19 19 PHE HB3 H 1 3.475 0.023 . 2 . . . . . PHE HB3 . 6539 1 84 . 1 1 19 19 PHE HD1 H 1 7.276 0.007 . 1 . . . . . PHE HD . 6539 1 85 . 1 1 19 19 PHE HE1 H 1 7.027 0.012 . 1 . . . . . PHE HE . 6539 1 86 . 1 1 19 19 PHE HZ H 1 7.087 0.018 . 1 . . . . . PHE HZ . 6539 1 87 . 1 1 19 19 PHE CA C 13 58.169 0.083 . 1 . . . . . PHE CA . 6539 1 88 . 1 1 19 19 PHE CB C 13 39.160 0.075 . 1 . . . . . PHE CB . 6539 1 89 . 1 1 19 19 PHE CD1 C 13 132.178 0.145 . 1 . . . . . PHE CD . 6539 1 90 . 1 1 19 19 PHE CE1 C 13 130.970 0.145 . 1 . . . . . PHE CE . 6539 1 91 . 1 1 19 19 PHE CZ C 13 129.356 0.084 . 1 . . . . . PHE CZ . 6539 1 92 . 1 1 19 19 PHE N N 15 112.850 0.082 . 1 . . . . . PHE N . 6539 1 93 . 1 1 20 20 LYS H H 1 7.706 0.044 . 1 . . . . . LYS H . 6539 1 94 . 1 1 20 20 LYS HA H 1 3.984 0.014 . 1 . . . . . LYS HA . 6539 1 95 . 1 1 20 20 LYS HB2 H 1 1.953 0.010 . 2 . . . . . LYS HB2 . 6539 1 96 . 1 1 20 20 LYS HB3 H 1 2.153 0.019 . 2 . . . . . LYS HB3 . 6539 1 97 . 1 1 20 20 LYS HG2 H 1 1.424 0.010 . 1 . . . . . LYS HG . 6539 1 98 . 1 1 20 20 LYS HG3 H 1 1.424 0.010 . 1 . . . . . LYS HG . 6539 1 99 . 1 1 20 20 LYS CA C 13 57.157 0.189 . 1 . . . . . LYS CA . 6539 1 100 . 1 1 20 20 LYS CB C 13 28.825 0.273 . 1 . . . . . LYS CB . 6539 1 101 . 1 1 20 20 LYS CG C 13 25.135 0.002 . 1 . . . . . LYS CG . 6539 1 102 . 1 1 20 20 LYS N N 15 118.632 0.091 . 1 . . . . . LYS N . 6539 1 103 . 1 1 21 21 LEU H H 1 8.419 0.036 . 1 . . . . . LEU H . 6539 1 104 . 1 1 21 21 LEU HA H 1 4.639 0.012 . 1 . . . . . LEU HA . 6539 1 105 . 1 1 21 21 LEU HB2 H 1 1.570 0.018 . 1 . . . . . LEU HB . 6539 1 106 . 1 1 21 21 LEU HB3 H 1 1.570 0.018 . 1 . . . . . LEU HB . 6539 1 107 . 1 1 21 21 LEU HD11 H 1 0.854 0.033 . 2 . . . . . LEU HD1 . 6539 1 108 . 1 1 21 21 LEU HD12 H 1 0.854 0.033 . 2 . . . . . LEU HD1 . 6539 1 109 . 1 1 21 21 LEU HD13 H 1 0.854 0.033 . 2 . . . . . LEU HD1 . 6539 1 110 . 1 1 21 21 LEU HD21 H 1 0.856 0.039 . 2 . . . . . LEU HD2 . 6539 1 111 . 1 1 21 21 LEU HD22 H 1 0.856 0.039 . 2 . . . . . LEU HD2 . 6539 1 112 . 1 1 21 21 LEU HD23 H 1 0.856 0.039 . 2 . . . . . LEU HD2 . 6539 1 113 . 1 1 21 21 LEU CA C 13 54.259 0.107 . 1 . . . . . LEU CA . 6539 1 114 . 1 1 21 21 LEU CB C 13 42.957 0.105 . 1 . . . . . LEU CB . 6539 1 115 . 1 1 21 21 LEU CD1 C 13 23.896 0.002 . 1 . . . . . LEU CD . 6539 1 116 . 1 1 21 21 LEU N N 15 120.214 0.014 . 1 . . . . . LEU N . 6539 1 117 . 1 1 22 22 THR H H 1 8.489 0.046 . 1 . . . . . THR H . 6539 1 118 . 1 1 22 22 THR HA H 1 4.452 0.005 . 1 . . . . . THR HA . 6539 1 119 . 1 1 22 22 THR HB H 1 4.237 0.010 . 1 . . . . . THR HB . 6539 1 120 . 1 1 22 22 THR HG21 H 1 1.169 0.008 . 1 . . . . . THR HG2 . 6539 1 121 . 1 1 22 22 THR HG22 H 1 1.169 0.008 . 1 . . . . . THR HG2 . 6539 1 122 . 1 1 22 22 THR HG23 H 1 1.169 0.008 . 1 . . . . . THR HG2 . 6539 1 123 . 1 1 22 22 THR CA C 13 60.998 0.081 . 1 . . . . . THR CA . 6539 1 124 . 1 1 22 22 THR CB C 13 70.208 0.088 . 1 . . . . . THR CB . 6539 1 125 . 1 1 22 22 THR CG2 C 13 21.366 0.084 . 1 . . . . . THR CG2 . 6539 1 126 . 1 1 22 22 THR N N 15 115.801 0.057 . 1 . . . . . THR N . 6539 1 127 . 1 1 23 23 GLY H H 1 8.218 0.058 . 1 . . . . . GLY H . 6539 1 128 . 1 1 23 23 GLY HA2 H 1 4.121 0.017 . 1 . . . . . GLY HA . 6539 1 129 . 1 1 23 23 GLY HA3 H 1 4.121 0.017 . 1 . . . . . GLY HA . 6539 1 130 . 1 1 23 23 GLY CA C 13 44.353 0.053 . 1 . . . . . GLY CA . 6539 1 131 . 1 1 23 23 GLY N N 15 111.903 0.042 . 1 . . . . . GLY N . 6539 1 132 . 1 1 24 24 PRO HA H 1 4.365 0.009 . 1 . . . . . PRO HA . 6539 1 133 . 1 1 24 24 PRO HB2 H 1 1.743 0.003 . 2 . . . . . PRO HB2 . 6539 1 134 . 1 1 24 24 PRO HB3 H 1 2.265 0.019 . 2 . . . . . PRO HB3 . 6539 1 135 . 1 1 24 24 PRO HG2 H 1 1.988 0.009 . 1 . . . . . PRO HG . 6539 1 136 . 1 1 24 24 PRO HG3 H 1 1.988 0.009 . 1 . . . . . PRO HG . 6539 1 137 . 1 1 24 24 PRO HD2 H 1 3.591 0.014 . 1 . . . . . PRO HD . 6539 1 138 . 1 1 24 24 PRO HD3 H 1 3.591 0.014 . 1 . . . . . PRO HD . 6539 1 139 . 1 1 24 24 PRO CA C 13 56.467 0.002 . 1 . . . . . PRO CA . 6539 1 140 . 1 1 24 24 PRO CB C 13 31.981 0.063 . 1 . . . . . PRO CB . 6539 1 141 . 1 1 24 24 PRO CG C 13 27.295 0.049 . 1 . . . . . PRO CG . 6539 1 142 . 1 1 24 24 PRO CD C 13 49.443 0.048 . 1 . . . . . PRO CD . 6539 1 143 . 1 1 25 25 ILE H H 1 8.586 0.044 . 1 . . . . . ILE H . 6539 1 144 . 1 1 25 25 ILE HA H 1 4.018 0.006 . 1 . . . . . ILE HA . 6539 1 145 . 1 1 25 25 ILE HB H 1 1.807 0.010 . 1 . . . . . ILE HB . 6539 1 146 . 1 1 25 25 ILE HG12 H 1 1.665 0.001 . 1 . . . . . ILE HG1 . 6539 1 147 . 1 1 25 25 ILE HG13 H 1 1.665 0.001 . 1 . . . . . ILE HG1 . 6539 1 148 . 1 1 25 25 ILE HG21 H 1 1.063 0.016 . 1 . . . . . ILE HG2 . 6539 1 149 . 1 1 25 25 ILE HG22 H 1 1.063 0.016 . 1 . . . . . ILE HG2 . 6539 1 150 . 1 1 25 25 ILE HG23 H 1 1.063 0.016 . 1 . . . . . ILE HG2 . 6539 1 151 . 1 1 25 25 ILE HD11 H 1 0.882 0.017 . 1 . . . . . ILE HD1 . 6539 1 152 . 1 1 25 25 ILE HD12 H 1 0.882 0.017 . 1 . . . . . ILE HD1 . 6539 1 153 . 1 1 25 25 ILE HD13 H 1 0.882 0.017 . 1 . . . . . ILE HD1 . 6539 1 154 . 1 1 25 25 ILE CA C 13 61.863 0.058 . 1 . . . . . ILE CA . 6539 1 155 . 1 1 25 25 ILE CB C 13 37.307 0.131 . 1 . . . . . ILE CB . 6539 1 156 . 1 1 25 25 ILE CG2 C 13 28.201 0.112 . 1 . . . . . ILE CG2 . 6539 1 157 . 1 1 25 25 ILE CD1 C 13 18.119 0.066 . 1 . . . . . ILE CD1 . 6539 1 158 . 1 1 25 25 ILE N N 15 123.703 0.091 . 1 . . . . . ILE N . 6539 1 159 . 1 1 26 26 GLN H H 1 9.123 0.039 . 1 . . . . . GLN H . 6539 1 160 . 1 1 26 26 GLN HA H 1 4.562 0.002 . 1 . . . . . GLN HA . 6539 1 161 . 1 1 26 26 GLN HB2 H 1 1.868 0.030 . 2 . . . . . GLN HB2 . 6539 1 162 . 1 1 26 26 GLN HB3 H 1 1.872 0.025 . 2 . . . . . GLN HB3 . 6539 1 163 . 1 1 26 26 GLN HG2 H 1 2.169 0.012 . 1 . . . . . GLN HG . 6539 1 164 . 1 1 26 26 GLN HG3 H 1 2.169 0.012 . 1 . . . . . GLN HG . 6539 1 165 . 1 1 26 26 GLN CA C 13 53.803 0.008 . 1 . . . . . GLN CA . 6539 1 166 . 1 1 26 26 GLN CB C 13 31.817 0.037 . 1 . . . . . GLN CB . 6539 1 167 . 1 1 26 26 GLN N N 15 129.594 0.072 . 1 . . . . . GLN N . 6539 1 168 . 1 1 27 27 VAL HA H 1 3.731 0.003 . 1 . . . . . VAL HA . 6539 1 169 . 1 1 27 27 VAL HB H 1 1.865 0.002 . 1 . . . . . VAL HB . 6539 1 170 . 1 1 27 27 VAL HG11 H 1 0.720 0.025 . 1 . . . . . VAL HG . 6539 1 171 . 1 1 27 27 VAL HG12 H 1 0.720 0.025 . 1 . . . . . VAL HG . 6539 1 172 . 1 1 27 27 VAL HG13 H 1 0.720 0.025 . 1 . . . . . VAL HG . 6539 1 173 . 1 1 27 27 VAL CA C 13 63.206 0.328 . 1 . . . . . VAL CA . 6539 1 174 . 1 1 27 27 VAL CB C 13 31.460 0.002 . 1 . . . . . VAL CB . 6539 1 175 . 1 1 27 27 VAL CG1 C 13 21.601 0.033 . 1 . . . . . VAL CG . 6539 1 176 . 1 1 28 28 ILE H H 1 8.934 0.050 . 1 . . . . . ILE H . 6539 1 177 . 1 1 28 28 ILE HA H 1 3.733 0.009 . 1 . . . . . ILE HA . 6539 1 178 . 1 1 28 28 ILE HB H 1 1.165 0.009 . 1 . . . . . ILE HB . 6539 1 179 . 1 1 28 28 ILE HG12 H 1 0.920 0.037 . 2 . . . . . ILE HG12 . 6539 1 180 . 1 1 28 28 ILE HG13 H 1 1.325 0.009 . 2 . . . . . ILE HG13 . 6539 1 181 . 1 1 28 28 ILE HG21 H 1 0.297 0.002 . 1 . . . . . ILE HG2 . 6539 1 182 . 1 1 28 28 ILE HG22 H 1 0.297 0.002 . 1 . . . . . ILE HG2 . 6539 1 183 . 1 1 28 28 ILE HG23 H 1 0.297 0.002 . 1 . . . . . ILE HG2 . 6539 1 184 . 1 1 28 28 ILE CA C 13 62.908 0.140 . 1 . . . . . ILE CA . 6539 1 185 . 1 1 28 28 ILE CB C 13 38.907 0.103 . 1 . . . . . ILE CB . 6539 1 186 . 1 1 28 28 ILE CG1 C 13 27.417 0.063 . 1 . . . . . ILE CG1 . 6539 1 187 . 1 1 28 28 ILE N N 15 128.772 0.000 . 1 . . . . . ILE N . 6539 1 188 . 1 1 29 29 HIS H H 1 7.118 0.019 . 1 . . . . . HIS H . 6539 1 189 . 1 1 29 29 HIS HA H 1 4.911 0.012 . 1 . . . . . HIS HA . 6539 1 190 . 1 1 29 29 HIS HB2 H 1 2.347 0.010 . 2 . . . . . HIS HB2 . 6539 1 191 . 1 1 29 29 HIS HB3 H 1 2.954 0.011 . 2 . . . . . HIS HB3 . 6539 1 192 . 1 1 29 29 HIS HD2 H 1 5.930 0.012 . 1 . . . . . HIS HD2 . 6539 1 193 . 1 1 29 29 HIS CA C 13 54.310 0.239 . 1 . . . . . HIS CA . 6539 1 194 . 1 1 29 29 HIS CB C 13 34.974 0.135 . 1 . . . . . HIS CB . 6539 1 195 . 1 1 29 29 HIS CD2 C 13 121.715 0.083 . 1 . . . . . HIS CD2 . 6539 1 196 . 1 1 29 29 HIS N N 15 111.334 0.003 . 1 . . . . . HIS N . 6539 1 197 . 1 1 30 30 LEU H H 1 8.725 0.032 . 1 . . . . . LEU H . 6539 1 198 . 1 1 30 30 LEU HA H 1 4.859 0.006 . 1 . . . . . LEU HA . 6539 1 199 . 1 1 30 30 LEU HB2 H 1 1.529 0.017 . 2 . . . . . LEU HB2 . 6539 1 200 . 1 1 30 30 LEU HB3 H 1 1.658 0.004 . 2 . . . . . LEU HB3 . 6539 1 201 . 1 1 30 30 LEU HG H 1 1.550 0.007 . 1 . . . . . LEU HG . 6539 1 202 . 1 1 30 30 LEU HD11 H 1 0.709 0.002 . 2 . . . . . LEU HD1 . 6539 1 203 . 1 1 30 30 LEU HD12 H 1 0.709 0.002 . 2 . . . . . LEU HD1 . 6539 1 204 . 1 1 30 30 LEU HD13 H 1 0.709 0.002 . 2 . . . . . LEU HD1 . 6539 1 205 . 1 1 30 30 LEU HD21 H 1 0.870 0.015 . 2 . . . . . LEU HD2 . 6539 1 206 . 1 1 30 30 LEU HD22 H 1 0.870 0.015 . 2 . . . . . LEU HD2 . 6539 1 207 . 1 1 30 30 LEU HD23 H 1 0.870 0.015 . 2 . . . . . LEU HD2 . 6539 1 208 . 1 1 30 30 LEU CA C 13 54.057 0.188 . 1 . . . . . LEU CA . 6539 1 209 . 1 1 30 30 LEU CB C 13 43.104 0.062 . 1 . . . . . LEU CB . 6539 1 210 . 1 1 30 30 LEU CD2 C 13 24.723 0.191 . 1 . . . . . LEU CD2 . 6539 1 211 . 1 1 30 30 LEU N N 15 123.399 0.147 . 1 . . . . . LEU N . 6539 1 212 . 1 1 31 31 ALA H H 1 8.865 0.042 . 1 . . . . . ALA H . 6539 1 213 . 1 1 31 31 ALA HA H 1 5.019 0.008 . 1 . . . . . ALA HA . 6539 1 214 . 1 1 31 31 ALA HB1 H 1 1.120 0.010 . 1 . . . . . ALA HB . 6539 1 215 . 1 1 31 31 ALA HB2 H 1 1.120 0.010 . 1 . . . . . ALA HB . 6539 1 216 . 1 1 31 31 ALA HB3 H 1 1.120 0.010 . 1 . . . . . ALA HB . 6539 1 217 . 1 1 31 31 ALA CA C 13 50.068 0.118 . 1 . . . . . ALA CA . 6539 1 218 . 1 1 31 31 ALA CB C 13 23.371 0.071 . 1 . . . . . ALA CB . 6539 1 219 . 1 1 31 31 ALA N N 15 125.192 0.006 . 1 . . . . . ALA N . 6539 1 220 . 1 1 32 32 LYS H H 1 8.548 0.038 . 1 . . . . . LYS H . 6539 1 221 . 1 1 32 32 LYS HA H 1 4.905 0.032 . 1 . . . . . LYS HA . 6539 1 222 . 1 1 32 32 LYS HB2 H 1 1.584 0.007 . 1 . . . . . LYS HB . 6539 1 223 . 1 1 32 32 LYS HB3 H 1 1.584 0.007 . 1 . . . . . LYS HB . 6539 1 224 . 1 1 32 32 LYS HG2 H 1 1.228 0.002 . 1 . . . . . LYS HG . 6539 1 225 . 1 1 32 32 LYS HG3 H 1 1.228 0.002 . 1 . . . . . LYS HG . 6539 1 226 . 1 1 32 32 LYS CA C 13 54.527 0.002 . 1 . . . . . LYS CA . 6539 1 227 . 1 1 32 32 LYS CB C 13 35.269 0.053 . 1 . . . . . LYS CB . 6539 1 228 . 1 1 32 32 LYS N N 15 120.170 0.071 . 1 . . . . . LYS N . 6539 1 229 . 1 1 33 33 ALA H H 1 8.828 0.038 . 1 . . . . . ALA H . 6539 1 230 . 1 1 33 33 ALA HA H 1 4.466 0.012 . 1 . . . . . ALA HA . 6539 1 231 . 1 1 33 33 ALA HB1 H 1 1.508 0.006 . 1 . . . . . ALA HB . 6539 1 232 . 1 1 33 33 ALA HB2 H 1 1.508 0.006 . 1 . . . . . ALA HB . 6539 1 233 . 1 1 33 33 ALA HB3 H 1 1.508 0.006 . 1 . . . . . ALA HB . 6539 1 234 . 1 1 33 33 ALA CA C 13 52.096 0.066 . 1 . . . . . ALA CA . 6539 1 235 . 1 1 33 33 ALA CB C 13 21.559 0.038 . 1 . . . . . ALA CB . 6539 1 236 . 1 1 33 33 ALA N N 15 127.583 0.066 . 1 . . . . . ALA N . 6539 1 237 . 1 1 34 34 CYS H H 1 9.456 0.041 . 1 . . . . . CYS H . 6539 1 238 . 1 1 34 34 CYS HA H 1 4.409 0.024 . 1 . . . . . CYS HA . 6539 1 239 . 1 1 34 34 CYS HB2 H 1 3.327 0.005 . 2 . . . . . CYS HB2 . 6539 1 240 . 1 1 34 34 CYS HB3 H 1 3.828 0.012 . 2 . . . . . CYS HB3 . 6539 1 241 . 1 1 34 34 CYS CA C 13 55.833 0.059 . 1 . . . . . CYS CA . 6539 1 242 . 1 1 34 34 CYS CB C 13 49.065 0.061 . 1 . . . . . CYS CB . 6539 1 243 . 1 1 34 34 CYS N N 15 120.343 0.073 . 1 . . . . . CYS N . 6539 1 244 . 1 1 35 35 CYS H H 1 7.145 0.022 . 1 . . . . . CYS H . 6539 1 245 . 1 1 35 35 CYS HA H 1 4.987 0.022 . 1 . . . . . CYS HA . 6539 1 246 . 1 1 35 35 CYS HB2 H 1 2.946 0.003 . 2 . . . . . CYS HB2 . 6539 1 247 . 1 1 35 35 CYS HB3 H 1 3.433 0.010 . 2 . . . . . CYS HB3 . 6539 1 248 . 1 1 35 35 CYS CA C 13 57.074 0.023 . 1 . . . . . CYS CA . 6539 1 249 . 1 1 35 35 CYS CB C 13 52.637 0.034 . 1 . . . . . CYS CB . 6539 1 250 . 1 1 35 35 CYS N N 15 112.663 0.049 . 1 . . . . . CYS N . 6539 1 251 . 1 1 36 36 ASP H H 1 8.553 0.043 . 1 . . . . . ASP H . 6539 1 252 . 1 1 36 36 ASP HA H 1 4.976 0.015 . 1 . . . . . ASP HA . 6539 1 253 . 1 1 36 36 ASP HB2 H 1 2.626 0.015 . 1 . . . . . ASP HB . 6539 1 254 . 1 1 36 36 ASP HB3 H 1 2.626 0.015 . 1 . . . . . ASP HB . 6539 1 255 . 1 1 36 36 ASP CA C 13 54.205 0.117 . 1 . . . . . ASP CA . 6539 1 256 . 1 1 36 36 ASP CB C 13 40.467 0.011 . 1 . . . . . ASP CB . 6539 1 257 . 1 1 36 36 ASP N N 15 120.581 0.077 . 1 . . . . . ASP N . 6539 1 258 . 1 1 37 37 VAL H H 1 8.564 0.039 . 1 . . . . . VAL H . 6539 1 259 . 1 1 37 37 VAL HA H 1 3.939 0.004 . 1 . . . . . VAL HA . 6539 1 260 . 1 1 37 37 VAL HB H 1 0.341 0.011 . 1 . . . . . VAL HB . 6539 1 261 . 1 1 37 37 VAL HG11 H 1 0.697 0.019 . 2 . . . . . VAL HG1 . 6539 1 262 . 1 1 37 37 VAL HG12 H 1 0.697 0.019 . 2 . . . . . VAL HG1 . 6539 1 263 . 1 1 37 37 VAL HG13 H 1 0.697 0.019 . 2 . . . . . VAL HG1 . 6539 1 264 . 1 1 37 37 VAL HG21 H 1 0.549 0.031 . 2 . . . . . VAL HG2 . 6539 1 265 . 1 1 37 37 VAL HG22 H 1 0.549 0.031 . 2 . . . . . VAL HG2 . 6539 1 266 . 1 1 37 37 VAL HG23 H 1 0.549 0.031 . 2 . . . . . VAL HG2 . 6539 1 267 . 1 1 37 37 VAL CA C 13 62.012 0.046 . 1 . . . . . VAL CA . 6539 1 268 . 1 1 37 37 VAL CB C 13 35.680 0.094 . 1 . . . . . VAL CB . 6539 1 269 . 1 1 37 37 VAL CG1 C 13 23.379 0.101 . 2 . . . . . VAL CG1 . 6539 1 270 . 1 1 37 37 VAL CG2 C 13 20.298 0.056 . 2 . . . . . VAL CG2 . 6539 1 271 . 1 1 37 37 VAL N N 15 126.653 0.069 . 1 . . . . . VAL N . 6539 1 272 . 1 1 38 38 LYS H H 1 8.423 0.041 . 1 . . . . . LYS H . 6539 1 273 . 1 1 38 38 LYS HA H 1 4.432 0.009 . 1 . . . . . LYS HA . 6539 1 274 . 1 1 38 38 LYS HB2 H 1 1.654 0.012 . 2 . . . . . LYS HB2 . 6539 1 275 . 1 1 38 38 LYS HB3 H 1 1.774 0.028 . 2 . . . . . LYS HB3 . 6539 1 276 . 1 1 38 38 LYS HG2 H 1 1.319 0.001 . 2 . . . . . LYS HG2 . 6539 1 277 . 1 1 38 38 LYS HG3 H 1 1.403 0.003 . 2 . . . . . LYS HG3 . 6539 1 278 . 1 1 38 38 LYS CA C 13 54.801 0.052 . 1 . . . . . LYS CA . 6539 1 279 . 1 1 38 38 LYS CB C 13 32.222 0.025 . 1 . . . . . LYS CB . 6539 1 280 . 1 1 38 38 LYS CG C 13 24.624 0.002 . 1 . . . . . LYS CG . 6539 1 281 . 1 1 38 38 LYS N N 15 129.067 0.131 . 1 . . . . . LYS N . 6539 1 282 . 1 1 39 39 GLY H H 1 8.845 0.044 . 1 . . . . . GLY H . 6539 1 283 . 1 1 39 39 GLY HA2 H 1 3.390 0.011 . 2 . . . . . GLY HA2 . 6539 1 284 . 1 1 39 39 GLY HA3 H 1 3.868 0.041 . 2 . . . . . GLY HA3 . 6539 1 285 . 1 1 39 39 GLY CA C 13 45.216 0.068 . 1 . . . . . GLY CA . 6539 1 286 . 1 1 39 39 GLY N N 15 115.279 0.045 . 1 . . . . . GLY N . 6539 1 287 . 1 1 40 40 GLY H H 1 8.850 0.039 . 1 . . . . . GLY H . 6539 1 288 . 1 1 40 40 GLY HA2 H 1 3.739 0.011 . 2 . . . . . GLY HA2 . 6539 1 289 . 1 1 40 40 GLY HA3 H 1 4.348 0.006 . 2 . . . . . GLY HA3 . 6539 1 290 . 1 1 40 40 GLY CA C 13 43.792 0.133 . 1 . . . . . GLY CA . 6539 1 291 . 1 1 40 40 GLY N N 15 110.914 0.003 . 1 . . . . . GLY N . 6539 1 292 . 1 1 41 41 LYS H H 1 8.552 0.045 . 1 . . . . . LYS H . 6539 1 293 . 1 1 41 41 LYS HA H 1 4.068 0.022 . 1 . . . . . LYS HA . 6539 1 294 . 1 1 41 41 LYS HB2 H 1 1.827 0.002 . 1 . . . . . LYS HB . 6539 1 295 . 1 1 41 41 LYS HB3 H 1 1.827 0.002 . 1 . . . . . LYS HB . 6539 1 296 . 1 1 41 41 LYS CA C 13 58.585 0.042 . 1 . . . . . LYS CA . 6539 1 297 . 1 1 41 41 LYS CB C 13 31.734 0.169 . 1 . . . . . LYS CB . 6539 1 298 . 1 1 41 41 LYS N N 15 122.816 0.117 . 1 . . . . . LYS N . 6539 1 299 . 1 1 42 42 ASN H H 1 9.128 0.043 . 1 . . . . . ASN H . 6539 1 300 . 1 1 42 42 ASN HA H 1 4.771 0.013 . 1 . . . . . ASN HA . 6539 1 301 . 1 1 42 42 ASN HB2 H 1 3.344 0.005 . 2 . . . . . ASN HB2 . 6539 1 302 . 1 1 42 42 ASN HB3 H 1 3.422 0.009 . 2 . . . . . ASN HB3 . 6539 1 303 . 1 1 42 42 ASN CA C 13 54.694 0.066 . 1 . . . . . ASN CA . 6539 1 304 . 1 1 42 42 ASN CB C 13 37.557 0.092 . 1 . . . . . ASN CB . 6539 1 305 . 1 1 42 42 ASN N N 15 118.733 0.066 . 1 . . . . . ASN N . 6539 1 306 . 1 1 43 43 GLU H H 1 8.045 0.023 . 1 . . . . . GLU H . 6539 1 307 . 1 1 43 43 GLU HA H 1 5.007 0.010 . 1 . . . . . GLU HA . 6539 1 308 . 1 1 43 43 GLU HB2 H 1 2.012 0.002 . 1 . . . . . GLU HB . 6539 1 309 . 1 1 43 43 GLU HB3 H 1 2.012 0.002 . 1 . . . . . GLU HB . 6539 1 310 . 1 1 43 43 GLU CA C 13 51.781 0.029 . 1 . . . . . GLU CA . 6539 1 311 . 1 1 43 43 GLU CB C 13 31.863 0.005 . 1 . . . . . GLU CB . 6539 1 312 . 1 1 43 43 GLU N N 15 116.891 0.098 . 1 . . . . . GLU N . 6539 1 313 . 1 1 44 44 LEU H H 1 8.212 0.040 . 1 . . . . . LEU H . 6539 1 314 . 1 1 44 44 LEU HA H 1 4.247 0.018 . 1 . . . . . LEU HA . 6539 1 315 . 1 1 44 44 LEU HB2 H 1 1.307 0.019 . 2 . . . . . LEU HB2 . 6539 1 316 . 1 1 44 44 LEU HB3 H 1 1.577 0.027 . 2 . . . . . LEU HB3 . 6539 1 317 . 1 1 44 44 LEU HG H 1 1.484 0.009 . 1 . . . . . LEU HG . 6539 1 318 . 1 1 44 44 LEU HD11 H 1 0.684 0.012 . 1 . . . . . LEU HD1 . 6539 1 319 . 1 1 44 44 LEU HD12 H 1 0.684 0.012 . 1 . . . . . LEU HD1 . 6539 1 320 . 1 1 44 44 LEU HD13 H 1 0.684 0.012 . 1 . . . . . LEU HD1 . 6539 1 321 . 1 1 44 44 LEU CA C 13 54.704 0.103 . 1 . . . . . LEU CA . 6539 1 322 . 1 1 44 44 LEU CB C 13 44.287 0.108 . 1 . . . . . LEU CB . 6539 1 323 . 1 1 44 44 LEU CG C 13 26.406 0.228 . 1 . . . . . LEU CG . 6539 1 324 . 1 1 44 44 LEU CD1 C 13 24.412 0.062 . 1 . . . . . LEU CD . 6539 1 325 . 1 1 44 44 LEU N N 15 122.678 0.069 . 1 . . . . . LEU N . 6539 1 326 . 1 1 45 45 SER H H 1 7.952 0.050 . 1 . . . . . SER H . 6539 1 327 . 1 1 45 45 SER HA H 1 4.720 0.026 . 1 . . . . . SER HA . 6539 1 328 . 1 1 45 45 SER HB2 H 1 3.746 0.011 . 2 . . . . . SER HB2 . 6539 1 329 . 1 1 45 45 SER HB3 H 1 3.978 0.005 . 2 . . . . . SER HB3 . 6539 1 330 . 1 1 45 45 SER CA C 13 57.577 0.055 . 1 . . . . . SER CA . 6539 1 331 . 1 1 45 45 SER CB C 13 64.779 0.125 . 1 . . . . . SER CB . 6539 1 332 . 1 1 45 45 SER N N 15 116.717 0.038 . 1 . . . . . SER N . 6539 1 333 . 1 1 46 46 PHE H H 1 8.169 0.030 . 1 . . . . . PHE H . 6539 1 334 . 1 1 46 46 PHE HA H 1 4.929 0.029 . 1 . . . . . PHE HA . 6539 1 335 . 1 1 46 46 PHE HB2 H 1 2.990 0.029 . 2 . . . . . PHE HB2 . 6539 1 336 . 1 1 46 46 PHE HB3 H 1 3.155 0.014 . 2 . . . . . PHE HB3 . 6539 1 337 . 1 1 46 46 PHE HD1 H 1 6.812 0.008 . 1 . . . . . PHE HD . 6539 1 338 . 1 1 46 46 PHE HE1 H 1 7.289 0.015 . 1 . . . . . PHE HE . 6539 1 339 . 1 1 46 46 PHE HZ H 1 7.207 0.031 . 1 . . . . . PHE HZ . 6539 1 340 . 1 1 46 46 PHE CA C 13 55.859 0.028 . 1 . . . . . PHE CA . 6539 1 341 . 1 1 46 46 PHE CB C 13 39.633 0.090 . 1 . . . . . PHE CB . 6539 1 342 . 1 1 46 46 PHE CD1 C 13 132.743 0.092 . 1 . . . . . PHE CD . 6539 1 343 . 1 1 46 46 PHE CE1 C 13 131.265 0.115 . 1 . . . . . PHE CE . 6539 1 344 . 1 1 46 46 PHE CZ C 13 129.210 0.075 . 1 . . . . . PHE CZ . 6539 1 345 . 1 1 46 46 PHE N N 15 118.191 0.071 . 1 . . . . . PHE N . 6539 1 346 . 1 1 47 47 LYS H H 1 9.012 0.033 . 1 . . . . . LYS H . 6539 1 347 . 1 1 47 47 LYS HA H 1 5.016 0.011 . 1 . . . . . LYS HA . 6539 1 348 . 1 1 47 47 LYS HB2 H 1 1.790 0.030 . 2 . . . . . LYS HB2 . 6539 1 349 . 1 1 47 47 LYS HB3 H 1 1.924 0.019 . 2 . . . . . LYS HB3 . 6539 1 350 . 1 1 47 47 LYS HG2 H 1 1.508 0.012 . 1 . . . . . LYS HG . 6539 1 351 . 1 1 47 47 LYS HG3 H 1 1.508 0.012 . 1 . . . . . LYS HG . 6539 1 352 . 1 1 47 47 LYS HD2 H 1 1.683 0.050 . 1 . . . . . LYS HD . 6539 1 353 . 1 1 47 47 LYS HD3 H 1 1.683 0.050 . 1 . . . . . LYS HD . 6539 1 354 . 1 1 47 47 LYS HE2 H 1 3.007 0.016 . 1 . . . . . LYS HE . 6539 1 355 . 1 1 47 47 LYS HE3 H 1 3.007 0.016 . 1 . . . . . LYS HE . 6539 1 356 . 1 1 47 47 LYS CA C 13 53.658 0.051 . 1 . . . . . LYS CA . 6539 1 357 . 1 1 47 47 LYS CB C 13 35.420 0.286 . 1 . . . . . LYS CB . 6539 1 358 . 1 1 47 47 LYS CG C 13 24.691 0.002 . 1 . . . . . LYS CG . 6539 1 359 . 1 1 47 47 LYS CD C 13 28.564 0.002 . 1 . . . . . LYS CD . 6539 1 360 . 1 1 47 47 LYS N N 15 119.509 0.070 . 1 . . . . . LYS N . 6539 1 361 . 1 1 48 48 GLN H H 1 8.887 0.041 . 1 . . . . . GLN H . 6539 1 362 . 1 1 48 48 GLN HA H 1 3.481 0.009 . 1 . . . . . GLN HA . 6539 1 363 . 1 1 48 48 GLN HB2 H 1 1.896 0.006 . 2 . . . . . GLN HB2 . 6539 1 364 . 1 1 48 48 GLN HB3 H 1 1.967 0.012 . 2 . . . . . GLN HB3 . 6539 1 365 . 1 1 48 48 GLN HG2 H 1 2.187 0.012 . 2 . . . . . GLN HG2 . 6539 1 366 . 1 1 48 48 GLN HG3 H 1 2.373 0.010 . 2 . . . . . GLN HG3 . 6539 1 367 . 1 1 48 48 GLN CA C 13 58.190 0.068 . 1 . . . . . GLN CA . 6539 1 368 . 1 1 48 48 GLN CB C 13 28.800 0.283 . 1 . . . . . GLN CB . 6539 1 369 . 1 1 48 48 GLN CG C 13 33.066 0.022 . 1 . . . . . GLN CG . 6539 1 370 . 1 1 48 48 GLN N N 15 119.785 0.059 . 1 . . . . . GLN N . 6539 1 371 . 1 1 49 49 GLY H H 1 8.426 0.034 . 1 . . . . . GLY H . 6539 1 372 . 1 1 49 49 GLY HA2 H 1 3.555 0.037 . 2 . . . . . GLY HA2 . 6539 1 373 . 1 1 49 49 GLY HA3 H 1 4.306 0.013 . 2 . . . . . GLY HA3 . 6539 1 374 . 1 1 49 49 GLY CA C 13 45.394 0.025 . 1 . . . . . GLY CA . 6539 1 375 . 1 1 49 49 GLY N N 15 114.488 0.058 . 1 . . . . . GLY N . 6539 1 376 . 1 1 50 50 GLU H H 1 8.188 0.037 . 1 . . . . . GLU H . 6539 1 377 . 1 1 50 50 GLU HA H 1 4.156 0.016 . 1 . . . . . GLU HA . 6539 1 378 . 1 1 50 50 GLU HB2 H 1 2.044 0.008 . 2 . . . . . GLU HB2 . 6539 1 379 . 1 1 50 50 GLU HB3 H 1 2.343 0.033 . 2 . . . . . GLU HB3 . 6539 1 380 . 1 1 50 50 GLU CA C 13 57.600 0.019 . 1 . . . . . GLU CA . 6539 1 381 . 1 1 50 50 GLU CB C 13 31.423 0.186 . 1 . . . . . GLU CB . 6539 1 382 . 1 1 50 50 GLU N N 15 122.429 0.050 . 1 . . . . . GLU N . 6539 1 383 . 1 1 51 51 GLN H H 1 8.643 0.041 . 1 . . . . . GLN H . 6539 1 384 . 1 1 51 51 GLN HA H 1 4.816 0.011 . 1 . . . . . GLN HA . 6539 1 385 . 1 1 51 51 GLN HB2 H 1 2.078 0.025 . 2 . . . . . GLN HB2 . 6539 1 386 . 1 1 51 51 GLN HB3 H 1 2.327 0.005 . 2 . . . . . GLN HB3 . 6539 1 387 . 1 1 51 51 GLN HG2 H 1 2.148 0.004 . 1 . . . . . GLN HG . 6539 1 388 . 1 1 51 51 GLN HG3 H 1 2.148 0.004 . 1 . . . . . GLN HG . 6539 1 389 . 1 1 51 51 GLN CA C 13 55.952 0.162 . 1 . . . . . GLN CA . 6539 1 390 . 1 1 51 51 GLN CB C 13 30.274 0.008 . 1 . . . . . GLN CB . 6539 1 391 . 1 1 51 51 GLN N N 15 123.072 0.124 . 1 . . . . . GLN N . 6539 1 392 . 1 1 52 52 ILE H H 1 9.078 0.038 . 1 . . . . . ILE H . 6539 1 393 . 1 1 52 52 ILE HA H 1 4.331 0.011 . 1 . . . . . ILE HA . 6539 1 394 . 1 1 52 52 ILE HB H 1 1.439 0.010 . 1 . . . . . ILE HB . 6539 1 395 . 1 1 52 52 ILE HG12 H 1 0.756 0.033 . 2 . . . . . ILE HG12 . 6539 1 396 . 1 1 52 52 ILE HG13 H 1 1.022 0.027 . 2 . . . . . ILE HG13 . 6539 1 397 . 1 1 52 52 ILE HG21 H 1 0.543 0.013 . 1 . . . . . ILE HG2 . 6539 1 398 . 1 1 52 52 ILE HG22 H 1 0.543 0.013 . 1 . . . . . ILE HG2 . 6539 1 399 . 1 1 52 52 ILE HG23 H 1 0.543 0.013 . 1 . . . . . ILE HG2 . 6539 1 400 . 1 1 52 52 ILE HD11 H 1 0.143 0.005 . 1 . . . . . ILE HD1 . 6539 1 401 . 1 1 52 52 ILE HD12 H 1 0.143 0.005 . 1 . . . . . ILE HD1 . 6539 1 402 . 1 1 52 52 ILE HD13 H 1 0.143 0.005 . 1 . . . . . ILE HD1 . 6539 1 403 . 1 1 52 52 ILE CA C 13 58.390 0.164 . 1 . . . . . ILE CA . 6539 1 404 . 1 1 52 52 ILE CB C 13 40.415 0.068 . 1 . . . . . ILE CB . 6539 1 405 . 1 1 52 52 ILE CG1 C 13 26.462 0.045 . 1 . . . . . ILE CG1 . 6539 1 406 . 1 1 52 52 ILE CG2 C 13 17.654 0.174 . 1 . . . . . ILE CG2 . 6539 1 407 . 1 1 52 52 ILE CD1 C 13 11.364 0.028 . 1 . . . . . ILE CD1 . 6539 1 408 . 1 1 52 52 ILE N N 15 127.840 0.020 . 1 . . . . . ILE N . 6539 1 409 . 1 1 53 53 GLU H H 1 8.397 0.022 . 1 . . . . . GLU H . 6539 1 410 . 1 1 53 53 GLU HA H 1 4.537 0.015 . 1 . . . . . GLU HA . 6539 1 411 . 1 1 53 53 GLU HB2 H 1 1.614 0.009 . 2 . . . . . GLU HB2 . 6539 1 412 . 1 1 53 53 GLU HB3 H 1 2.013 0.007 . 2 . . . . . GLU HB3 . 6539 1 413 . 1 1 53 53 GLU HG2 H 1 2.172 0.326 . 2 . . . . . GLU HG2 . 6539 1 414 . 1 1 53 53 GLU HG3 H 1 2.325 0.029 . 2 . . . . . GLU HG3 . 6539 1 415 . 1 1 53 53 GLU CA C 13 54.958 0.055 . 1 . . . . . GLU CA . 6539 1 416 . 1 1 53 53 GLU CB C 13 30.872 0.141 . 1 . . . . . GLU CB . 6539 1 417 . 1 1 53 53 GLU CG C 13 36.598 0.095 . 1 . . . . . GLU CG . 6539 1 418 . 1 1 53 53 GLU N N 15 124.607 0.001 . 1 . . . . . GLU N . 6539 1 419 . 1 1 54 54 ILE H H 1 9.079 0.031 . 1 . . . . . ILE H . 6539 1 420 . 1 1 54 54 ILE HA H 1 4.387 0.009 . 1 . . . . . ILE HA . 6539 1 421 . 1 1 54 54 ILE HB H 1 2.000 0.010 . 1 . . . . . ILE HB . 6539 1 422 . 1 1 54 54 ILE HG12 H 1 1.230 0.044 . 2 . . . . . ILE HG12 . 6539 1 423 . 1 1 54 54 ILE HG13 H 1 1.516 0.019 . 2 . . . . . ILE HG13 . 6539 1 424 . 1 1 54 54 ILE HG21 H 1 0.690 0.010 . 1 . . . . . ILE HG2 . 6539 1 425 . 1 1 54 54 ILE HG22 H 1 0.690 0.010 . 1 . . . . . ILE HG2 . 6539 1 426 . 1 1 54 54 ILE HG23 H 1 0.690 0.010 . 1 . . . . . ILE HG2 . 6539 1 427 . 1 1 54 54 ILE HD11 H 1 0.536 0.015 . 1 . . . . . ILE HD1 . 6539 1 428 . 1 1 54 54 ILE HD12 H 1 0.536 0.015 . 1 . . . . . ILE HD1 . 6539 1 429 . 1 1 54 54 ILE HD13 H 1 0.536 0.015 . 1 . . . . . ILE HD1 . 6539 1 430 . 1 1 54 54 ILE CA C 13 58.885 0.096 . 1 . . . . . ILE CA . 6539 1 431 . 1 1 54 54 ILE CB C 13 35.326 0.155 . 1 . . . . . ILE CB . 6539 1 432 . 1 1 54 54 ILE CG2 C 13 10.170 0.061 . 1 . . . . . ILE CG2 . 6539 1 433 . 1 1 54 54 ILE CD1 C 13 17.710 0.203 . 1 . . . . . ILE CD1 . 6539 1 434 . 1 1 54 54 ILE N N 15 124.267 0.058 . 1 . . . . . ILE N . 6539 1 435 . 1 1 55 55 ILE H H 1 8.754 0.028 . 1 . . . . . ILE H . 6539 1 436 . 1 1 55 55 ILE HA H 1 5.084 0.009 . 1 . . . . . ILE HA . 6539 1 437 . 1 1 55 55 ILE HB H 1 2.084 0.006 . 1 . . . . . ILE HB . 6539 1 438 . 1 1 55 55 ILE HD11 H 1 0.752 0.014 . 1 . . . . . ILE HD1 . 6539 1 439 . 1 1 55 55 ILE HD12 H 1 0.752 0.014 . 1 . . . . . ILE HD1 . 6539 1 440 . 1 1 55 55 ILE HD13 H 1 0.752 0.014 . 1 . . . . . ILE HD1 . 6539 1 441 . 1 1 55 55 ILE CA C 13 60.083 0.039 . 1 . . . . . ILE CA . 6539 1 442 . 1 1 55 55 ILE CB C 13 38.858 0.135 . 1 . . . . . ILE CB . 6539 1 443 . 1 1 55 55 ILE CD1 C 13 17.375 0.021 . 1 . . . . . ILE CD1 . 6539 1 444 . 1 1 55 55 ILE N N 15 122.154 0.119 . 1 . . . . . ILE N . 6539 1 445 . 1 1 56 56 ARG H H 1 7.384 0.033 . 1 . . . . . ARG H . 6539 1 446 . 1 1 56 56 ARG HA H 1 4.455 0.013 . 1 . . . . . ARG HA . 6539 1 447 . 1 1 56 56 ARG HB2 H 1 1.846 0.004 . 2 . . . . . ARG HB2 . 6539 1 448 . 1 1 56 56 ARG HB3 H 1 2.142 0.011 . 2 . . . . . ARG HB3 . 6539 1 449 . 1 1 56 56 ARG HG2 H 1 1.956 0.016 . 2 . . . . . ARG HG2 . 6539 1 450 . 1 1 56 56 ARG HG3 H 1 2.286 0.009 . 2 . . . . . ARG HG3 . 6539 1 451 . 1 1 56 56 ARG HD2 H 1 3.206 0.018 . 2 . . . . . ARG HD2 . 6539 1 452 . 1 1 56 56 ARG HD3 H 1 3.447 0.015 . 2 . . . . . ARG HD3 . 6539 1 453 . 1 1 56 56 ARG CA C 13 58.657 0.257 . 1 . . . . . ARG CA . 6539 1 454 . 1 1 56 56 ARG CB C 13 33.894 0.171 . 1 . . . . . ARG CB . 6539 1 455 . 1 1 56 56 ARG CG C 13 27.474 0.094 . 1 . . . . . ARG CG . 6539 1 456 . 1 1 56 56 ARG CD C 13 44.525 0.042 . 1 . . . . . ARG CD . 6539 1 457 . 1 1 56 56 ARG N N 15 118.232 0.068 . 1 . . . . . ARG N . 6539 1 458 . 1 1 57 57 ILE H H 1 9.366 0.033 . 1 . . . . . ILE H . 6539 1 459 . 1 1 57 57 ILE HA H 1 4.350 0.005 . 1 . . . . . ILE HA . 6539 1 460 . 1 1 57 57 ILE HB H 1 1.855 0.020 . 1 . . . . . ILE HB . 6539 1 461 . 1 1 57 57 ILE HG21 H 1 0.539 0.031 . 1 . . . . . ILE HG2 . 6539 1 462 . 1 1 57 57 ILE HG22 H 1 0.539 0.031 . 1 . . . . . ILE HG2 . 6539 1 463 . 1 1 57 57 ILE HG23 H 1 0.539 0.031 . 1 . . . . . ILE HG2 . 6539 1 464 . 1 1 57 57 ILE HD11 H 1 0.075 0.012 . 1 . . . . . ILE HD1 . 6539 1 465 . 1 1 57 57 ILE HD12 H 1 0.075 0.012 . 1 . . . . . ILE HD1 . 6539 1 466 . 1 1 57 57 ILE HD13 H 1 0.075 0.012 . 1 . . . . . ILE HD1 . 6539 1 467 . 1 1 57 57 ILE CA C 13 61.752 0.055 . 1 . . . . . ILE CA . 6539 1 468 . 1 1 57 57 ILE CB C 13 39.085 0.112 . 1 . . . . . ILE CB . 6539 1 469 . 1 1 57 57 ILE CG2 C 13 13.126 0.191 . 1 . . . . . ILE CG2 . 6539 1 470 . 1 1 57 57 ILE CD1 C 13 16.735 0.046 . 1 . . . . . ILE CD1 . 6539 1 471 . 1 1 57 57 ILE N N 15 125.484 0.033 . 1 . . . . . ILE N . 6539 1 472 . 1 1 58 58 THR H H 1 7.334 0.037 . 1 . . . . . THR H . 6539 1 473 . 1 1 58 58 THR HA H 1 4.711 0.048 . 1 . . . . . THR HA . 6539 1 474 . 1 1 58 58 THR HB H 1 4.352 0.007 . 1 . . . . . THR HB . 6539 1 475 . 1 1 58 58 THR HG21 H 1 1.239 0.008 . 1 . . . . . THR HG2 . 6539 1 476 . 1 1 58 58 THR HG22 H 1 1.239 0.008 . 1 . . . . . THR HG2 . 6539 1 477 . 1 1 58 58 THR HG23 H 1 1.239 0.008 . 1 . . . . . THR HG2 . 6539 1 478 . 1 1 58 58 THR CA C 13 60.561 0.070 . 1 . . . . . THR CA . 6539 1 479 . 1 1 58 58 THR CB C 13 70.748 0.107 . 1 . . . . . THR CB . 6539 1 480 . 1 1 58 58 THR CG2 C 13 21.678 0.062 . 1 . . . . . THR CG2 . 6539 1 481 . 1 1 58 58 THR N N 15 114.399 0.007 . 1 . . . . . THR N . 6539 1 482 . 1 1 59 59 ASP H H 1 8.663 0.034 . 1 . . . . . ASP H . 6539 1 483 . 1 1 59 59 ASP HA H 1 4.292 0.020 . 1 . . . . . ASP HA . 6539 1 484 . 1 1 59 59 ASP HB2 H 1 2.706 0.015 . 2 . . . . . ASP HB2 . 6539 1 485 . 1 1 59 59 ASP HB3 H 1 2.912 0.009 . 2 . . . . . ASP HB3 . 6539 1 486 . 1 1 59 59 ASP CA C 13 55.839 0.092 . 1 . . . . . ASP CA . 6539 1 487 . 1 1 59 59 ASP CB C 13 39.574 0.104 . 1 . . . . . ASP CB . 6539 1 488 . 1 1 59 59 ASP N N 15 111.724 0.087 . 1 . . . . . ASP N . 6539 1 489 . 1 1 60 60 ASN H H 1 8.058 0.032 . 1 . . . . . ASN H . 6539 1 490 . 1 1 60 60 ASN HA H 1 5.319 0.015 . 1 . . . . . ASN HA . 6539 1 491 . 1 1 60 60 ASN HB2 H 1 2.467 0.004 . 2 . . . . . ASN HB2 . 6539 1 492 . 1 1 60 60 ASN HB3 H 1 2.730 0.013 . 2 . . . . . ASN HB3 . 6539 1 493 . 1 1 60 60 ASN CA C 13 50.604 0.108 . 1 . . . . . ASN CA . 6539 1 494 . 1 1 60 60 ASN CB C 13 39.863 0.147 . 1 . . . . . ASN CB . 6539 1 495 . 1 1 60 60 ASN N N 15 114.219 0.040 . 1 . . . . . ASN N . 6539 1 496 . 1 1 61 61 PRO CB C 13 28.253 0.002 . 1 . . . . . PRO CB . 6539 1 497 . 1 1 62 62 GLU H H 1 7.928 0.042 . 1 . . . . . GLU H . 6539 1 498 . 1 1 62 62 GLU HA H 1 4.050 0.024 . 1 . . . . . GLU HA . 6539 1 499 . 1 1 62 62 GLU HB2 H 1 1.987 0.005 . 1 . . . . . GLU HB . 6539 1 500 . 1 1 62 62 GLU HB3 H 1 1.987 0.005 . 1 . . . . . GLU HB . 6539 1 501 . 1 1 62 62 GLU HG2 H 1 2.230 0.002 . 1 . . . . . GLU HG . 6539 1 502 . 1 1 62 62 GLU HG3 H 1 2.230 0.002 . 1 . . . . . GLU HG . 6539 1 503 . 1 1 62 62 GLU CA C 13 57.928 0.002 . 1 . . . . . GLU CA . 6539 1 504 . 1 1 62 62 GLU CB C 13 29.504 0.037 . 1 . . . . . GLU CB . 6539 1 505 . 1 1 62 62 GLU N N 15 120.051 0.040 . 1 . . . . . GLU N . 6539 1 506 . 1 1 63 63 GLY H H 1 8.790 0.040 . 1 . . . . . GLY H . 6539 1 507 . 1 1 63 63 GLY HA2 H 1 3.824 0.005 . 2 . . . . . GLY HA2 . 6539 1 508 . 1 1 63 63 GLY HA3 H 1 4.105 0.015 . 2 . . . . . GLY HA3 . 6539 1 509 . 1 1 63 63 GLY CA C 13 45.650 0.148 . 1 . . . . . GLY CA . 6539 1 510 . 1 1 63 63 GLY N N 15 111.857 0.008 . 1 . . . . . GLY N . 6539 1 511 . 1 1 64 64 LYS H H 1 7.862 0.025 . 1 . . . . . LYS H . 6539 1 512 . 1 1 64 64 LYS HA H 1 5.220 0.010 . 1 . . . . . LYS HA . 6539 1 513 . 1 1 64 64 LYS HB2 H 1 1.567 0.014 . 2 . . . . . LYS HB2 . 6539 1 514 . 1 1 64 64 LYS HB3 H 1 1.771 0.018 . 2 . . . . . LYS HB3 . 6539 1 515 . 1 1 64 64 LYS HG2 H 1 1.227 0.020 . 2 . . . . . LYS HG2 . 6539 1 516 . 1 1 64 64 LYS HG3 H 1 1.454 0.006 . 2 . . . . . LYS HG3 . 6539 1 517 . 1 1 64 64 LYS HD2 H 1 1.133 0.032 . 1 . . . . . LYS HD . 6539 1 518 . 1 1 64 64 LYS HD3 H 1 1.133 0.032 . 1 . . . . . LYS HD . 6539 1 519 . 1 1 64 64 LYS HE2 H 1 2.859 0.001 . 1 . . . . . LYS HE . 6539 1 520 . 1 1 64 64 LYS HE3 H 1 2.859 0.001 . 1 . . . . . LYS HE . 6539 1 521 . 1 1 64 64 LYS CA C 13 54.639 0.109 . 1 . . . . . LYS CA . 6539 1 522 . 1 1 64 64 LYS CB C 13 35.829 0.235 . 1 . . . . . LYS CB . 6539 1 523 . 1 1 64 64 LYS CG C 13 29.058 0.040 . 1 . . . . . LYS CG . 6539 1 524 . 1 1 64 64 LYS CD C 13 25.635 0.037 . 1 . . . . . LYS CD . 6539 1 525 . 1 1 64 64 LYS N N 15 117.658 0.018 . 1 . . . . . LYS N . 6539 1 526 . 1 1 65 65 TRP H H 1 9.168 0.016 . 1 . . . . . TRP H . 6539 1 527 . 1 1 65 65 TRP HA H 1 5.509 0.010 . 1 . . . . . TRP HA . 6539 1 528 . 1 1 65 65 TRP HB2 H 1 2.972 0.017 . 2 . . . . . TRP HB2 . 6539 1 529 . 1 1 65 65 TRP HB3 H 1 3.176 0.013 . 2 . . . . . TRP HB3 . 6539 1 530 . 1 1 65 65 TRP HD1 H 1 7.167 0.022 . 1 . . . . . TRP HD1 . 6539 1 531 . 1 1 65 65 TRP HE1 H 1 10.462 0.003 . 1 . . . . . TRP HE1 . 6539 1 532 . 1 1 65 65 TRP HE3 H 1 7.126 0.026 . 1 . . . . . TRP HE3 . 6539 1 533 . 1 1 65 65 TRP HZ2 H 1 7.470 0.014 . 1 . . . . . TRP HZ2 . 6539 1 534 . 1 1 65 65 TRP HZ3 H 1 6.761 0.005 . 1 . . . . . TRP HZ3 . 6539 1 535 . 1 1 65 65 TRP HH2 H 1 7.554 0.010 . 1 . . . . . TRP HH2 . 6539 1 536 . 1 1 65 65 TRP CA C 13 53.025 0.041 . 1 . . . . . TRP CA . 6539 1 537 . 1 1 65 65 TRP CB C 13 33.328 0.049 . 1 . . . . . TRP CB . 6539 1 538 . 1 1 65 65 TRP CD1 C 13 118.822 0.063 . 1 . . . . . TRP CD1 . 6539 1 539 . 1 1 65 65 TRP CE3 C 13 119.017 0.092 . 1 . . . . . TRP CE3 . 6539 1 540 . 1 1 65 65 TRP CZ2 C 13 123.759 0.099 . 1 . . . . . TRP CZ2 . 6539 1 541 . 1 1 65 65 TRP CZ3 C 13 121.348 0.070 . 1 . . . . . TRP CZ3 . 6539 1 542 . 1 1 65 65 TRP CH2 C 13 114.868 0.054 . 1 . . . . . TRP CH2 . 6539 1 543 . 1 1 65 65 TRP N N 15 119.001 0.075 . 1 . . . . . TRP N . 6539 1 544 . 1 1 65 65 TRP NE1 N 15 130.330 0.005 . 1 . . . . . TRP NE1 . 6539 1 545 . 1 1 66 66 LEU H H 1 8.371 0.006 . 1 . . . . . LEU H . 6539 1 546 . 1 1 66 66 LEU HA H 1 4.842 0.013 . 1 . . . . . LEU HA . 6539 1 547 . 1 1 66 66 LEU HB2 H 1 1.536 0.016 . 2 . . . . . LEU HB2 . 6539 1 548 . 1 1 66 66 LEU HB3 H 1 2.134 0.006 . 2 . . . . . LEU HB3 . 6539 1 549 . 1 1 66 66 LEU HG H 1 0.735 0.026 . 1 . . . . . LEU HG . 6539 1 550 . 1 1 66 66 LEU HD11 H 1 -0.148 0.009 . 2 . . . . . LEU HD1 . 6539 1 551 . 1 1 66 66 LEU HD12 H 1 -0.148 0.009 . 2 . . . . . LEU HD1 . 6539 1 552 . 1 1 66 66 LEU HD13 H 1 -0.148 0.009 . 2 . . . . . LEU HD1 . 6539 1 553 . 1 1 66 66 LEU HD21 H 1 1.161 0.038 . 2 . . . . . LEU HD2 . 6539 1 554 . 1 1 66 66 LEU HD22 H 1 1.161 0.038 . 2 . . . . . LEU HD2 . 6539 1 555 . 1 1 66 66 LEU HD23 H 1 1.161 0.038 . 2 . . . . . LEU HD2 . 6539 1 556 . 1 1 66 66 LEU CA C 13 54.578 0.237 . 1 . . . . . LEU CA . 6539 1 557 . 1 1 66 66 LEU CB C 13 43.813 0.082 . 1 . . . . . LEU CB . 6539 1 558 . 1 1 66 66 LEU CG C 13 26.875 0.038 . 1 . . . . . LEU CG . 6539 1 559 . 1 1 66 66 LEU CD1 C 13 21.572 0.077 . 2 . . . . . LEU CD1 . 6539 1 560 . 1 1 66 66 LEU CD2 C 13 27.285 0.008 . 2 . . . . . LEU CD2 . 6539 1 561 . 1 1 66 66 LEU N N 15 122.522 0.031 . 1 . . . . . LEU N . 6539 1 562 . 1 1 67 67 GLY HA2 H 1 3.405 0.012 . 2 . . . . . GLY HA2 . 6539 1 563 . 1 1 67 67 GLY HA3 H 1 5.342 0.014 . 2 . . . . . GLY HA3 . 6539 1 564 . 1 1 67 67 GLY CA C 13 44.724 0.152 . 1 . . . . . GLY CA . 6539 1 565 . 1 1 68 68 ARG H H 1 8.800 0.038 . 1 . . . . . ARG H . 6539 1 566 . 1 1 68 68 ARG HA H 1 5.622 0.008 . 1 . . . . . ARG HA . 6539 1 567 . 1 1 68 68 ARG HB2 H 1 0.802 0.010 . 2 . . . . . ARG HB2 . 6539 1 568 . 1 1 68 68 ARG HB3 H 1 0.971 0.032 . 2 . . . . . ARG HB3 . 6539 1 569 . 1 1 68 68 ARG HG2 H 1 1.454 0.006 . 1 . . . . . ARG HG . 6539 1 570 . 1 1 68 68 ARG HG3 H 1 1.454 0.006 . 1 . . . . . ARG HG . 6539 1 571 . 1 1 68 68 ARG HD2 H 1 2.476 0.011 . 2 . . . . . ARG HD2 . 6539 1 572 . 1 1 68 68 ARG HD3 H 1 2.655 0.009 . 2 . . . . . ARG HD3 . 6539 1 573 . 1 1 68 68 ARG CA C 13 53.575 0.042 . 1 . . . . . ARG CA . 6539 1 574 . 1 1 68 68 ARG CB C 13 33.157 0.119 . 1 . . . . . ARG CB . 6539 1 575 . 1 1 68 68 ARG CG C 13 25.674 0.034 . 1 . . . . . ARG CG . 6539 1 576 . 1 1 68 68 ARG CD C 13 44.661 0.078 . 1 . . . . . ARG CD . 6539 1 577 . 1 1 68 68 ARG N N 15 114.841 0.037 . 1 . . . . . ARG N . 6539 1 578 . 1 1 69 69 THR H H 1 8.491 0.040 . 1 . . . . . THR H . 6539 1 579 . 1 1 69 69 THR HA H 1 4.844 0.025 . 1 . . . . . THR HA . 6539 1 580 . 1 1 69 69 THR HB H 1 4.862 0.002 . 1 . . . . . THR HB . 6539 1 581 . 1 1 69 69 THR HG21 H 1 1.370 0.011 . 1 . . . . . THR HG2 . 6539 1 582 . 1 1 69 69 THR HG22 H 1 1.370 0.011 . 1 . . . . . THR HG2 . 6539 1 583 . 1 1 69 69 THR HG23 H 1 1.370 0.011 . 1 . . . . . THR HG2 . 6539 1 584 . 1 1 69 69 THR CA C 13 59.296 0.071 . 1 . . . . . THR CA . 6539 1 585 . 1 1 69 69 THR CB C 13 72.447 0.046 . 1 . . . . . THR CB . 6539 1 586 . 1 1 69 69 THR CG2 C 13 22.713 0.049 . 1 . . . . . THR CG2 . 6539 1 587 . 1 1 69 69 THR N N 15 111.071 0.018 . 1 . . . . . THR N . 6539 1 588 . 1 1 70 70 ALA H H 1 9.714 0.047 . 1 . . . . . ALA H . 6539 1 589 . 1 1 70 70 ALA HA H 1 4.182 0.018 . 1 . . . . . ALA HA . 6539 1 590 . 1 1 70 70 ALA HB1 H 1 1.535 0.017 . 1 . . . . . ALA HB . 6539 1 591 . 1 1 70 70 ALA HB2 H 1 1.535 0.017 . 1 . . . . . ALA HB . 6539 1 592 . 1 1 70 70 ALA HB3 H 1 1.535 0.017 . 1 . . . . . ALA HB . 6539 1 593 . 1 1 70 70 ALA CA C 13 54.378 0.105 . 1 . . . . . ALA CA . 6539 1 594 . 1 1 70 70 ALA CB C 13 18.508 0.155 . 1 . . . . . ALA CB . 6539 1 595 . 1 1 70 70 ALA N N 15 124.942 0.019 . 1 . . . . . ALA N . 6539 1 596 . 1 1 71 71 ARG H H 1 7.505 0.034 . 1 . . . . . ARG H . 6539 1 597 . 1 1 71 71 ARG HA H 1 4.397 0.002 . 1 . . . . . ARG HA . 6539 1 598 . 1 1 71 71 ARG HB2 H 1 1.751 0.014 . 2 . . . . . ARG HB2 . 6539 1 599 . 1 1 71 71 ARG HB3 H 1 2.080 0.015 . 2 . . . . . ARG HB3 . 6539 1 600 . 1 1 71 71 ARG HD2 H 1 3.260 0.002 . 1 . . . . . ARG HD . 6539 1 601 . 1 1 71 71 ARG HD3 H 1 3.260 0.002 . 1 . . . . . ARG HD . 6539 1 602 . 1 1 71 71 ARG CA C 13 55.967 0.026 . 1 . . . . . ARG CA . 6539 1 603 . 1 1 71 71 ARG CB C 13 29.990 0.007 . 1 . . . . . ARG CB . 6539 1 604 . 1 1 71 71 ARG N N 15 113.548 0.088 . 1 . . . . . ARG N . 6539 1 605 . 1 1 72 72 GLY H H 1 8.070 0.029 . 1 . . . . . GLY H . 6539 1 606 . 1 1 72 72 GLY HA2 H 1 3.536 0.011 . 2 . . . . . GLY HA2 . 6539 1 607 . 1 1 72 72 GLY HA3 H 1 4.318 0.010 . 2 . . . . . GLY HA3 . 6539 1 608 . 1 1 72 72 GLY CA C 13 45.677 0.006 . 1 . . . . . GLY CA . 6539 1 609 . 1 1 72 72 GLY N N 15 107.473 0.049 . 1 . . . . . GLY N . 6539 1 610 . 1 1 73 73 SER H H 1 7.060 0.025 . 1 . . . . . SER H . 6539 1 611 . 1 1 73 73 SER HA H 1 4.855 0.013 . 1 . . . . . SER HA . 6539 1 612 . 1 1 73 73 SER HB2 H 1 3.791 0.018 . 2 . . . . . SER HB2 . 6539 1 613 . 1 1 73 73 SER HB3 H 1 3.941 0.013 . 2 . . . . . SER HB3 . 6539 1 614 . 1 1 73 73 SER CA C 13 57.797 0.089 . 1 . . . . . SER CA . 6539 1 615 . 1 1 73 73 SER CB C 13 63.752 0.046 . 1 . . . . . SER CB . 6539 1 616 . 1 1 73 73 SER N N 15 114.958 0.083 . 1 . . . . . SER N . 6539 1 617 . 1 1 74 74 TYR H H 1 8.720 0.041 . 1 . . . . . TYR H . 6539 1 618 . 1 1 74 74 TYR HA H 1 5.365 0.009 . 1 . . . . . TYR HA . 6539 1 619 . 1 1 74 74 TYR HB2 H 1 2.231 0.013 . 1 . . . . . TYR HB2 . 6539 1 620 . 1 1 74 74 TYR HB3 H 1 2.935 0.015 . 1 . . . . . TYR HB3 . 6539 1 621 . 1 1 74 74 TYR HD1 H 1 6.910 0.004 . 1 . . . . . TYR HD . 6539 1 622 . 1 1 74 74 TYR HE1 H 1 6.589 0.011 . 1 . . . . . TYR HE . 6539 1 623 . 1 1 74 74 TYR CA C 13 56.564 0.083 . 1 . . . . . TYR CA . 6539 1 624 . 1 1 74 74 TYR CB C 13 43.198 0.069 . 1 . . . . . TYR CB . 6539 1 625 . 1 1 74 74 TYR CD1 C 13 133.280 0.061 . 1 . . . . . TYR CD . 6539 1 626 . 1 1 74 74 TYR CE1 C 13 118.048 0.087 . 1 . . . . . TYR CE . 6539 1 627 . 1 1 74 74 TYR N N 15 121.666 0.077 . 1 . . . . . TYR N . 6539 1 628 . 1 1 75 75 GLY H H 1 8.392 0.022 . 1 . . . . . GLY H . 6539 1 629 . 1 1 75 75 GLY HA2 H 1 3.575 0.024 . 2 . . . . . GLY HA2 . 6539 1 630 . 1 1 75 75 GLY HA3 H 1 3.864 0.019 . 2 . . . . . GLY HA3 . 6539 1 631 . 1 1 75 75 GLY CA C 13 45.197 0.164 . 1 . . . . . GLY CA . 6539 1 632 . 1 1 75 75 GLY N N 15 105.031 0.072 . 1 . . . . . GLY N . 6539 1 633 . 1 1 76 76 TYR H H 1 9.253 0.028 . 1 . . . . . TYR H . 6539 1 634 . 1 1 76 76 TYR HA H 1 5.613 0.012 . 1 . . . . . TYR HA . 6539 1 635 . 1 1 76 76 TYR HB2 H 1 2.955 0.132 . 1 . . . . . TYR HB2 . 6539 1 636 . 1 1 76 76 TYR HB3 H 1 3.088 0.018 . 1 . . . . . TYR HB3 . 6539 1 637 . 1 1 76 76 TYR HD1 H 1 7.201 0.019 . 1 . . . . . TYR HD . 6539 1 638 . 1 1 76 76 TYR HE1 H 1 6.800 0.017 . 1 . . . . . TYR HE . 6539 1 639 . 1 1 76 76 TYR CA C 13 58.555 0.078 . 1 . . . . . TYR CA . 6539 1 640 . 1 1 76 76 TYR CB C 13 40.233 0.112 . 1 . . . . . TYR CB . 6539 1 641 . 1 1 76 76 TYR CD1 C 13 132.853 0.091 . 1 . . . . . TYR CD . 6539 1 642 . 1 1 76 76 TYR CE1 C 13 118.109 0.137 . 1 . . . . . TYR CE . 6539 1 643 . 1 1 76 76 TYR N N 15 119.009 0.078 . 1 . . . . . TYR N . 6539 1 644 . 1 1 77 77 ILE H H 1 9.459 0.042 . 1 . . . . . ILE H . 6539 1 645 . 1 1 77 77 ILE HA H 1 4.622 0.006 . 1 . . . . . ILE HA . 6539 1 646 . 1 1 77 77 ILE HB H 1 1.659 0.015 . 1 . . . . . ILE HB . 6539 1 647 . 1 1 77 77 ILE HG12 H 1 0.454 0.012 . 2 . . . . . ILE HG12 . 6539 1 648 . 1 1 77 77 ILE HG13 H 1 0.925 0.011 . 2 . . . . . ILE HG13 . 6539 1 649 . 1 1 77 77 ILE CA C 13 59.349 0.030 . 1 . . . . . ILE CA . 6539 1 650 . 1 1 77 77 ILE CB C 13 42.765 0.183 . 1 . . . . . ILE CB . 6539 1 651 . 1 1 77 77 ILE CG1 C 13 16.891 0.105 . 1 . . . . . ILE CG1 . 6539 1 652 . 1 1 77 77 ILE N N 15 120.121 0.032 . 1 . . . . . ILE N . 6539 1 653 . 1 1 78 78 LYS H H 1 9.417 0.036 . 1 . . . . . LYS H . 6539 1 654 . 1 1 78 78 LYS HA H 1 4.502 0.010 . 1 . . . . . LYS HA . 6539 1 655 . 1 1 78 78 LYS HB2 H 1 1.721 0.010 . 2 . . . . . LYS HB2 . 6539 1 656 . 1 1 78 78 LYS HB3 H 1 1.901 0.027 . 2 . . . . . LYS HB3 . 6539 1 657 . 1 1 78 78 LYS HG2 H 1 1.667 0.002 . 1 . . . . . LYS HG . 6539 1 658 . 1 1 78 78 LYS HG3 H 1 1.667 0.002 . 1 . . . . . LYS HG . 6539 1 659 . 1 1 78 78 LYS HD2 H 1 1.422 0.024 . 1 . . . . . LYS HD . 6539 1 660 . 1 1 78 78 LYS HD3 H 1 1.422 0.024 . 1 . . . . . LYS HD . 6539 1 661 . 1 1 78 78 LYS HE2 H 1 2.912 0.010 . 1 . . . . . LYS HE . 6539 1 662 . 1 1 78 78 LYS HE3 H 1 2.912 0.010 . 1 . . . . . LYS HE . 6539 1 663 . 1 1 78 78 LYS CA C 13 57.429 0.096 . 1 . . . . . LYS CA . 6539 1 664 . 1 1 78 78 LYS CB C 13 32.867 0.001 . 1 . . . . . LYS CB . 6539 1 665 . 1 1 78 78 LYS N N 15 127.949 0.068 . 1 . . . . . LYS N . 6539 1 666 . 1 1 79 79 THR H H 1 8.033 0.043 . 1 . . . . . THR H . 6539 1 667 . 1 1 79 79 THR HA H 1 2.888 0.014 . 1 . . . . . THR HA . 6539 1 668 . 1 1 79 79 THR HB H 1 3.163 0.016 . 1 . . . . . THR HB . 6539 1 669 . 1 1 79 79 THR HG21 H 1 -0.152 0.010 . 1 . . . . . THR HG2 . 6539 1 670 . 1 1 79 79 THR HG22 H 1 -0.152 0.010 . 1 . . . . . THR HG2 . 6539 1 671 . 1 1 79 79 THR HG23 H 1 -0.152 0.010 . 1 . . . . . THR HG2 . 6539 1 672 . 1 1 79 79 THR CA C 13 65.359 0.051 . 1 . . . . . THR CA . 6539 1 673 . 1 1 79 79 THR CB C 13 67.209 0.057 . 1 . . . . . THR CB . 6539 1 674 . 1 1 79 79 THR CG2 C 13 19.660 0.084 . 1 . . . . . THR CG2 . 6539 1 675 . 1 1 79 79 THR N N 15 116.174 0.078 . 1 . . . . . THR N . 6539 1 676 . 1 1 80 80 THR H H 1 6.957 0.018 . 1 . . . . . THR H . 6539 1 677 . 1 1 80 80 THR HA H 1 4.139 0.008 . 1 . . . . . THR HA . 6539 1 678 . 1 1 80 80 THR HB H 1 4.428 0.020 . 1 . . . . . THR HB . 6539 1 679 . 1 1 80 80 THR HG21 H 1 1.201 0.033 . 1 . . . . . THR HG2 . 6539 1 680 . 1 1 80 80 THR HG22 H 1 1.201 0.033 . 1 . . . . . THR HG2 . 6539 1 681 . 1 1 80 80 THR HG23 H 1 1.201 0.033 . 1 . . . . . THR HG2 . 6539 1 682 . 1 1 80 80 THR CA C 13 61.907 0.050 . 1 . . . . . THR CA . 6539 1 683 . 1 1 80 80 THR CB C 13 68.652 0.051 . 1 . . . . . THR CB . 6539 1 684 . 1 1 80 80 THR N N 15 106.080 0.043 . 1 . . . . . THR N . 6539 1 685 . 1 1 81 81 ALA H H 1 7.866 0.032 . 1 . . . . . ALA H . 6539 1 686 . 1 1 81 81 ALA HA H 1 4.684 0.008 . 1 . . . . . ALA HA . 6539 1 687 . 1 1 81 81 ALA HB1 H 1 1.719 0.010 . 1 . . . . . ALA HB . 6539 1 688 . 1 1 81 81 ALA HB2 H 1 1.719 0.010 . 1 . . . . . ALA HB . 6539 1 689 . 1 1 81 81 ALA HB3 H 1 1.719 0.010 . 1 . . . . . ALA HB . 6539 1 690 . 1 1 81 81 ALA CA C 13 52.412 0.007 . 1 . . . . . ALA CA . 6539 1 691 . 1 1 81 81 ALA CB C 13 19.930 0.059 . 1 . . . . . ALA CB . 6539 1 692 . 1 1 81 81 ALA N N 15 123.023 0.086 . 1 . . . . . ALA N . 6539 1 693 . 1 1 82 82 VAL H H 1 7.014 0.010 . 1 . . . . . VAL H . 6539 1 694 . 1 1 82 82 VAL HA H 1 4.929 0.031 . 1 . . . . . VAL HA . 6539 1 695 . 1 1 82 82 VAL HB H 1 1.824 0.006 . 1 . . . . . VAL HB . 6539 1 696 . 1 1 82 82 VAL HG11 H 1 0.758 0.008 . 2 . . . . . VAL HG1 . 6539 1 697 . 1 1 82 82 VAL HG12 H 1 0.758 0.008 . 2 . . . . . VAL HG1 . 6539 1 698 . 1 1 82 82 VAL HG13 H 1 0.758 0.008 . 2 . . . . . VAL HG1 . 6539 1 699 . 1 1 82 82 VAL HG21 H 1 0.544 0.024 . 2 . . . . . VAL HG2 . 6539 1 700 . 1 1 82 82 VAL HG22 H 1 0.544 0.024 . 2 . . . . . VAL HG2 . 6539 1 701 . 1 1 82 82 VAL HG23 H 1 0.544 0.024 . 2 . . . . . VAL HG2 . 6539 1 702 . 1 1 82 82 VAL CA C 13 57.996 0.111 . 1 . . . . . VAL CA . 6539 1 703 . 1 1 82 82 VAL CB C 13 35.364 0.183 . 1 . . . . . VAL CB . 6539 1 704 . 1 1 82 82 VAL CG1 C 13 18.556 0.075 . 2 . . . . . VAL CG1 . 6539 1 705 . 1 1 82 82 VAL CG2 C 13 22.464 0.029 . 2 . . . . . VAL CG2 . 6539 1 706 . 1 1 82 82 VAL N N 15 107.787 0.031 . 1 . . . . . VAL N . 6539 1 707 . 1 1 83 83 GLU H H 1 8.315 0.032 . 1 . . . . . GLU H . 6539 1 708 . 1 1 83 83 GLU HA H 1 4.665 0.016 . 1 . . . . . GLU HA . 6539 1 709 . 1 1 83 83 GLU HB2 H 1 1.880 0.004 . 2 . . . . . GLU HB2 . 6539 1 710 . 1 1 83 83 GLU HB3 H 1 1.961 0.009 . 2 . . . . . GLU HB3 . 6539 1 711 . 1 1 83 83 GLU HG2 H 1 2.161 0.008 . 1 . . . . . GLU HG . 6539 1 712 . 1 1 83 83 GLU HG3 H 1 2.161 0.008 . 1 . . . . . GLU HG . 6539 1 713 . 1 1 83 83 GLU CA C 13 54.432 0.026 . 1 . . . . . GLU CA . 6539 1 714 . 1 1 83 83 GLU CB C 13 31.852 0.009 . 1 . . . . . GLU CB . 6539 1 715 . 1 1 83 83 GLU CG C 13 35.983 0.002 . 1 . . . . . GLU CG . 6539 1 716 . 1 1 83 83 GLU N N 15 120.593 0.015 . 1 . . . . . GLU N . 6539 1 717 . 1 1 84 84 ILE H H 1 8.749 0.039 . 1 . . . . . ILE H . 6539 1 718 . 1 1 84 84 ILE HA H 1 3.976 0.011 . 1 . . . . . ILE HA . 6539 1 719 . 1 1 84 84 ILE HB H 1 1.475 0.013 . 1 . . . . . ILE HB . 6539 1 720 . 1 1 84 84 ILE HG12 H 1 0.785 0.013 . 2 . . . . . ILE HG12 . 6539 1 721 . 1 1 84 84 ILE HG13 H 1 1.369 0.023 . 2 . . . . . ILE HG13 . 6539 1 722 . 1 1 84 84 ILE HG21 H 1 0.441 0.017 . 1 . . . . . ILE HG2 . 6539 1 723 . 1 1 84 84 ILE HG22 H 1 0.441 0.017 . 1 . . . . . ILE HG2 . 6539 1 724 . 1 1 84 84 ILE HG23 H 1 0.441 0.017 . 1 . . . . . ILE HG2 . 6539 1 725 . 1 1 84 84 ILE HD11 H 1 0.285 0.020 . 1 . . . . . ILE HD1 . 6539 1 726 . 1 1 84 84 ILE HD12 H 1 0.285 0.020 . 1 . . . . . ILE HD1 . 6539 1 727 . 1 1 84 84 ILE HD13 H 1 0.285 0.020 . 1 . . . . . ILE HD1 . 6539 1 728 . 1 1 84 84 ILE CA C 13 61.612 0.105 . 1 . . . . . ILE CA . 6539 1 729 . 1 1 84 84 ILE CB C 13 38.850 0.096 . 1 . . . . . ILE CB . 6539 1 730 . 1 1 84 84 ILE CG1 C 13 28.010 0.189 . 1 . . . . . ILE CG1 . 6539 1 731 . 1 1 84 84 ILE CG2 C 13 12.556 0.082 . 1 . . . . . ILE CG2 . 6539 1 732 . 1 1 84 84 ILE CD1 C 13 16.900 0.159 . 1 . . . . . ILE CD1 . 6539 1 733 . 1 1 84 84 ILE N N 15 125.775 0.017 . 1 . . . . . ILE N . 6539 1 734 . 1 1 85 85 ASP H H 1 8.516 0.040 . 1 . . . . . ASP H . 6539 1 735 . 1 1 85 85 ASP HA H 1 4.711 0.037 . 1 . . . . . ASP HA . 6539 1 736 . 1 1 85 85 ASP HB2 H 1 2.455 0.011 . 2 . . . . . ASP HB2 . 6539 1 737 . 1 1 85 85 ASP HB3 H 1 2.743 0.014 . 2 . . . . . ASP HB3 . 6539 1 738 . 1 1 85 85 ASP CA C 13 52.941 0.036 . 1 . . . . . ASP CA . 6539 1 739 . 1 1 85 85 ASP CB C 13 40.844 0.020 . 1 . . . . . ASP CB . 6539 1 740 . 1 1 85 85 ASP N N 15 125.697 0.105 . 1 . . . . . ASP N . 6539 1 741 . 1 1 86 86 TYR H H 1 8.336 0.031 . 1 . . . . . TYR H . 6539 1 742 . 1 1 86 86 TYR HA H 1 4.347 0.009 . 1 . . . . . TYR HA . 6539 1 743 . 1 1 86 86 TYR HB2 H 1 2.907 0.006 . 1 . . . . . TYR HB2 . 6539 1 744 . 1 1 86 86 TYR HB3 H 1 3.136 0.005 . 1 . . . . . TYR HB3 . 6539 1 745 . 1 1 86 86 TYR HD1 H 1 7.157 0.022 . 1 . . . . . TYR HD . 6539 1 746 . 1 1 86 86 TYR HE1 H 1 6.790 0.045 . 1 . . . . . TYR HE . 6539 1 747 . 1 1 86 86 TYR CA C 13 59.783 0.074 . 1 . . . . . TYR CA . 6539 1 748 . 1 1 86 86 TYR CB C 13 38.555 0.029 . 1 . . . . . TYR CB . 6539 1 749 . 1 1 86 86 TYR CD1 C 13 133.228 0.002 . 1 . . . . . TYR CD . 6539 1 750 . 1 1 86 86 TYR CE1 C 13 118.212 0.029 . 1 . . . . . TYR CE . 6539 1 751 . 1 1 86 86 TYR N N 15 123.641 0.013 . 1 . . . . . TYR N . 6539 1 752 . 1 1 87 87 ASP H H 1 8.439 0.041 . 1 . . . . . ASP H . 6539 1 753 . 1 1 87 87 ASP HA H 1 4.597 0.048 . 1 . . . . . ASP HA . 6539 1 754 . 1 1 87 87 ASP HB2 H 1 2.718 0.004 . 1 . . . . . ASP HB . 6539 1 755 . 1 1 87 87 ASP HB3 H 1 2.718 0.004 . 1 . . . . . ASP HB . 6539 1 756 . 1 1 87 87 ASP CA C 13 55.568 0.099 . 1 . . . . . ASP CA . 6539 1 757 . 1 1 87 87 ASP CB C 13 41.021 0.047 . 1 . . . . . ASP CB . 6539 1 758 . 1 1 87 87 ASP N N 15 120.861 0.003 . 1 . . . . . ASP N . 6539 1 759 . 1 1 88 88 SER H H 1 8.095 0.030 . 1 . . . . . SER H . 6539 1 760 . 1 1 88 88 SER HA H 1 4.279 0.014 . 1 . . . . . SER HA . 6539 1 761 . 1 1 88 88 SER HB2 H 1 3.892 0.003 . 1 . . . . . SER HB . 6539 1 762 . 1 1 88 88 SER HB3 H 1 3.892 0.003 . 1 . . . . . SER HB . 6539 1 763 . 1 1 88 88 SER CA C 13 59.965 0.014 . 1 . . . . . SER CA . 6539 1 764 . 1 1 88 88 SER CB C 13 63.255 0.059 . 1 . . . . . SER CB . 6539 1 765 . 1 1 88 88 SER N N 15 116.152 0.110 . 1 . . . . . SER N . 6539 1 766 . 1 1 89 89 LEU H H 1 7.979 0.037 . 1 . . . . . LEU H . 6539 1 767 . 1 1 89 89 LEU HA H 1 4.269 0.004 . 1 . . . . . LEU HA . 6539 1 768 . 1 1 89 89 LEU HB2 H 1 1.628 0.008 . 1 . . . . . LEU HB . 6539 1 769 . 1 1 89 89 LEU HB3 H 1 1.628 0.008 . 1 . . . . . LEU HB . 6539 1 770 . 1 1 89 89 LEU HD11 H 1 0.866 0.018 . 1 . . . . . LEU HD1 . 6539 1 771 . 1 1 89 89 LEU HD12 H 1 0.866 0.018 . 1 . . . . . LEU HD1 . 6539 1 772 . 1 1 89 89 LEU HD13 H 1 0.866 0.018 . 1 . . . . . LEU HD1 . 6539 1 773 . 1 1 89 89 LEU CA C 13 56.052 0.027 . 1 . . . . . LEU CA . 6539 1 774 . 1 1 89 89 LEU CB C 13 41.927 0.395 . 1 . . . . . LEU CB . 6539 1 775 . 1 1 89 89 LEU CD1 C 13 23.668 0.322 . 1 . . . . . LEU CD . 6539 1 776 . 1 1 89 89 LEU N N 15 122.689 0.022 . 1 . . . . . LEU N . 6539 1 777 . 1 1 90 90 LYS H H 1 7.914 0.039 . 1 . . . . . LYS H . 6539 1 778 . 1 1 90 90 LYS CA C 13 59.021 0.007 . 1 . . . . . LYS CA . 6539 1 779 . 1 1 90 90 LYS CB C 13 32.506 0.021 . 1 . . . . . LYS CB . 6539 1 780 . 1 1 90 90 LYS N N 15 120.110 0.012 . 1 . . . . . LYS N . 6539 1 781 . 1 1 91 91 LEU H H 1 8.198 0.028 . 1 . . . . . LEU H . 6539 1 782 . 1 1 91 91 LEU CB C 13 29.697 0.002 . 1 . . . . . LEU CB . 6539 1 783 . 1 1 91 91 LEU N N 15 120.125 0.075 . 1 . . . . . LEU N . 6539 1 stop_ save_