data_5041 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5041 _Entry.Title ; Solution structure and backbone dynamics of human DNA ligase IIIalpha BRCT domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-06-01 _Entry.Accession_date 2001-06-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 V. Krishnan . V. . 5041 2 K. Thornton . H. . 5041 3 M. Thelen . P. . 5041 4 M. Cosman . . . 5041 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5041 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 493 5041 '13C chemical shifts' 310 5041 '15N chemical shifts' 82 5041 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 . . 2004-10-22 . update BMRB 'addition of relationship loop' 5041 2 . . 2001-11-08 . original author 'original release' 5041 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6353 'chemical shifs of RFC p140 375-480 BRCT domain in complex with DNA' 5041 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5041 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11683624 _Citation.Full_citation . _Citation.Title ; Solution Structure and Backbone Dynamics of the Human DNA Ligase IIIalpha BRCT Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 44 _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 13158 _Citation.Page_last 13166 _Citation.Year 2001 _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 V. Krishnan . V. . 5041 1 2 K. Thornton . H. . 5041 1 3 M. Thelen . P. . 5041 1 4 M. Cosman . . . 5041 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'parallel beta sheet' 5041 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BRCT _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BRCT _Assembly.Entry_ID 5041 _Assembly.ID 1 _Assembly.Name 'DNA Ligase III, BRCT domain (E.C.6.5.1.1)' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 6.5.1.1 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5041 1 stop_ 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 'DNA LIGASE III, unit I' 1 $BRCT . . . native . . 1 . . 5041 1 2 'DNA LIGASE III, unit II' 1 $BRCT . . . native . . 1 . . 5041 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1IN1 . . . . . . 5041 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DNA Ligase III, BRCT domain (E.C.6.5.1.1)' system 5041 1 BRCT abbreviation 5041 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BRCT _Entity.Sf_category entity _Entity.Sf_framecode BRCT _Entity.Entry_ID 5041 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA Ligase III' _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 ; GSADETLCQTKVLLDIFTGV RLYLPPSTPDFSRLRRYFVA FDGDLVQEFDMTSATHVLGS RDKNPAAQQVSPEWIWACIR KRRLVAPC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 PDB 1IMO . "Nmr Structure Of Human Dna Ligase Iiialpha Brct Domain" . . . . . 98.86 88 100.00 100.00 1.34e-56 . . . . 5041 1 2 no PDB 1IN1 . "Nmr Structure Of Human Dna Ligase Iiialpha Brct Domain" . . . . . 98.86 88 100.00 100.00 1.34e-56 . . . . 5041 1 3 no PDB 3PC8 . "X-Ray Crystal Structure Of The Heterodimeric Complex Of Xrcc1 And Dna Ligase Iii-Alpha Brct Domains" . . . . . 100.00 88 97.73 97.73 1.16e-55 . . . . 5041 1 4 no PDB 3QVG . "Xrcc1 Bound To Dna Ligase" . . . . . 98.86 89 98.85 98.85 6.57e-56 . . . . 5041 1 5 no DBJ BAH13269 . "unnamed protein product [Homo sapiens]" . . . . . 98.86 738 98.85 100.00 9.17e-53 . . . . 5041 1 6 no EMBL CAA59230 . "DNA ligase III [Homo sapiens]" . . . . . 98.86 922 98.85 100.00 3.13e-52 . . . . 5041 1 7 no GB AAH68005 . "Ligase III, DNA, ATP-dependent [Homo sapiens]" . . . . . 98.86 1009 98.85 100.00 9.68e-52 . . . . 5041 1 8 no GB ADP89974 . "DNA ligase 3 [Homo sapiens]" . . . . . 98.86 1009 98.85 100.00 9.68e-52 . . . . 5041 1 9 no GB ADP89976 . "DNA ligase 3 [Homo sapiens]" . . . . . 98.86 1009 98.85 100.00 9.68e-52 . . . . 5041 1 10 no GB ADP89978 . "DNA ligase 3 [Homo sapiens]" . . . . . 98.86 1009 98.85 100.00 9.68e-52 . . . . 5041 1 11 no GB ADP89980 . "DNA ligase 3 [Homo sapiens]" . . . . . 98.86 1009 98.85 100.00 9.68e-52 . . . . 5041 1 12 no REF NP_001252899 . "DNA ligase 3 [Macaca mulatta]" . . . . . 98.86 1009 98.85 100.00 9.68e-52 . . . . 5041 1 13 no REF NP_039269 . "DNA ligase 3 isoform alpha precursor [Homo sapiens]" . . . . . 98.86 1009 98.85 100.00 9.68e-52 . . . . 5041 1 14 no REF XP_003912656 . "PREDICTED: DNA ligase 3 isoform X1 [Papio anubis]" . . . . . 98.86 1009 98.85 100.00 7.78e-52 . . . . 5041 1 15 no REF XP_004041980 . "PREDICTED: DNA ligase 3 isoform 1 [Gorilla gorilla gorilla]" . . . . . 98.86 1009 98.85 100.00 1.06e-51 . . . . 5041 1 16 no REF XP_005258027 . "PREDICTED: DNA ligase 3 isoform X1 [Homo sapiens]" . . . . . 98.86 1018 98.85 100.00 9.47e-52 . . . . 5041 1 17 no SP P49916 . "RecName: Full=DNA ligase 3; AltName: Full=DNA ligase III; AltName: Full=Polydeoxyribonucleotide synthase [ATP] 3 [Homo sapiens]" . . . . . 98.86 1009 98.85 100.00 9.68e-52 . . . . 5041 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA Ligase III' common 5041 1 BRCT abbreviation 5041 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 . GLY . 5041 1 2 . SER . 5041 1 3 . ALA . 5041 1 4 . ASP . 5041 1 5 . GLU . 5041 1 6 . THR . 5041 1 7 . LEU . 5041 1 8 . CYS . 5041 1 9 . GLN . 5041 1 10 . THR . 5041 1 11 . LYS . 5041 1 12 . VAL . 5041 1 13 . LEU . 5041 1 14 . LEU . 5041 1 15 . ASP . 5041 1 16 . ILE . 5041 1 17 . PHE . 5041 1 18 . THR . 5041 1 19 . GLY . 5041 1 20 . VAL . 5041 1 21 . ARG . 5041 1 22 . LEU . 5041 1 23 . TYR . 5041 1 24 . LEU . 5041 1 25 . PRO . 5041 1 26 . PRO . 5041 1 27 . SER . 5041 1 28 . THR . 5041 1 29 . PRO . 5041 1 30 . ASP . 5041 1 31 . PHE . 5041 1 32 . SER . 5041 1 33 . ARG . 5041 1 34 . LEU . 5041 1 35 . ARG . 5041 1 36 . ARG . 5041 1 37 . TYR . 5041 1 38 . PHE . 5041 1 39 . VAL . 5041 1 40 . ALA . 5041 1 41 . PHE . 5041 1 42 . ASP . 5041 1 43 . GLY . 5041 1 44 . ASP . 5041 1 45 . LEU . 5041 1 46 . VAL . 5041 1 47 . GLN . 5041 1 48 . GLU . 5041 1 49 . PHE . 5041 1 50 . ASP . 5041 1 51 . MET . 5041 1 52 . THR . 5041 1 53 . SER . 5041 1 54 . ALA . 5041 1 55 . THR . 5041 1 56 . HIS . 5041 1 57 . VAL . 5041 1 58 . LEU . 5041 1 59 . GLY . 5041 1 60 . SER . 5041 1 61 . ARG . 5041 1 62 . ASP . 5041 1 63 . LYS . 5041 1 64 . ASN . 5041 1 65 . PRO . 5041 1 66 . ALA . 5041 1 67 . ALA . 5041 1 68 . GLN . 5041 1 69 . GLN . 5041 1 70 . VAL . 5041 1 71 . SER . 5041 1 72 . PRO . 5041 1 73 . GLU . 5041 1 74 . TRP . 5041 1 75 . ILE . 5041 1 76 . TRP . 5041 1 77 . ALA . 5041 1 78 . CYS . 5041 1 79 . ILE . 5041 1 80 . ARG . 5041 1 81 . LYS . 5041 1 82 . ARG . 5041 1 83 . ARG . 5041 1 84 . LEU . 5041 1 85 . VAL . 5041 1 86 . ALA . 5041 1 87 . PRO . 5041 1 88 . CYS . 5041 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 . GLY 1 1 5041 1 . SER 2 2 5041 1 . ALA 3 3 5041 1 . ASP 4 4 5041 1 . GLU 5 5 5041 1 . THR 6 6 5041 1 . LEU 7 7 5041 1 . CYS 8 8 5041 1 . GLN 9 9 5041 1 . THR 10 10 5041 1 . LYS 11 11 5041 1 . VAL 12 12 5041 1 . LEU 13 13 5041 1 . LEU 14 14 5041 1 . ASP 15 15 5041 1 . ILE 16 16 5041 1 . PHE 17 17 5041 1 . THR 18 18 5041 1 . GLY 19 19 5041 1 . VAL 20 20 5041 1 . ARG 21 21 5041 1 . LEU 22 22 5041 1 . TYR 23 23 5041 1 . LEU 24 24 5041 1 . PRO 25 25 5041 1 . PRO 26 26 5041 1 . SER 27 27 5041 1 . THR 28 28 5041 1 . PRO 29 29 5041 1 . ASP 30 30 5041 1 . PHE 31 31 5041 1 . SER 32 32 5041 1 . ARG 33 33 5041 1 . LEU 34 34 5041 1 . ARG 35 35 5041 1 . ARG 36 36 5041 1 . TYR 37 37 5041 1 . PHE 38 38 5041 1 . VAL 39 39 5041 1 . ALA 40 40 5041 1 . PHE 41 41 5041 1 . ASP 42 42 5041 1 . GLY 43 43 5041 1 . ASP 44 44 5041 1 . LEU 45 45 5041 1 . VAL 46 46 5041 1 . GLN 47 47 5041 1 . GLU 48 48 5041 1 . PHE 49 49 5041 1 . ASP 50 50 5041 1 . MET 51 51 5041 1 . THR 52 52 5041 1 . SER 53 53 5041 1 . ALA 54 54 5041 1 . THR 55 55 5041 1 . HIS 56 56 5041 1 . VAL 57 57 5041 1 . LEU 58 58 5041 1 . GLY 59 59 5041 1 . SER 60 60 5041 1 . ARG 61 61 5041 1 . ASP 62 62 5041 1 . LYS 63 63 5041 1 . ASN 64 64 5041 1 . PRO 65 65 5041 1 . ALA 66 66 5041 1 . ALA 67 67 5041 1 . GLN 68 68 5041 1 . GLN 69 69 5041 1 . VAL 70 70 5041 1 . SER 71 71 5041 1 . PRO 72 72 5041 1 . GLU 73 73 5041 1 . TRP 74 74 5041 1 . ILE 75 75 5041 1 . TRP 76 76 5041 1 . ALA 77 77 5041 1 . CYS 78 78 5041 1 . ILE 79 79 5041 1 . ARG 80 80 5041 1 . LYS 81 81 5041 1 . ARG 82 82 5041 1 . ARG 83 83 5041 1 . LEU 84 84 5041 1 . VAL 85 85 5041 1 . ALA 86 86 5041 1 . PRO 87 87 5041 1 . CYS 88 88 5041 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 5041 _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 $BRCT . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5041 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 5041 _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 $BRCT . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 5041 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5041 _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 'DNA Ligase III' '[U-13C; U-15N]' . . 1 $BRCT . . 1.0 . . mM . . . . 5041 1 2 NaH2PO4 . . . . . . . 50 . . mM . . . . 5041 1 3 NaCl . . . . . . . 150 . . mM . . . . 5041 1 4 DTT [U-2H] . . . . . . 25 . . mM . . . . 5041 1 5 H2O . . . . . . . . 90 95 % . . . . 5041 1 6 D2O . . . . . . . . 5 10 % . . . . 5041 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5041 _Sample.ID 2 _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 'DNA Ligase III' [U-15N] . . 1 $BRCT . . 1.0 . . mM . . . . 5041 2 2 NaH2PO4 . . . . . . . 50 . . mM . . . . 5041 2 3 NaCl . . . . . . . 150 . . mM . . . . 5041 2 4 DTT [U-2H] . . . . . . 25 . . mM . . . . 5041 2 5 H2O . . . . . . . . 90 95 % . . . . 5041 2 6 D2O . . . . . . . . 5 10 % . . . . 5041 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5041 _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 6.6 . n/a 5041 1 temperature 288 . K 5041 1 pressure 1 . atm 5041 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5041 _Software.ID 1 _Software.Name FELIX _Software.Version 2.3 _Software.Details 'MSI Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5041 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5041 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details 'Bax et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5041 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5041 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Wuthrich et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5041 3 refinement 5041 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5041 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5041 _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 NMR_spectrometer Varian INOVA . 600 . . . 5041 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 5041 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5041 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5041 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5041 1 4 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5041 1 5 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5041 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5041 _NMR_spec_expt.ID 1 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5041 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5041 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5041 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5041 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name DQF-COSY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5041 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5041 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5041 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5041 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5041 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5041 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 GLY CA C 13 43.318 . . 1 . . . . . . . . 5041 1 2 . 1 1 1 1 GLY C C 13 170.752 . . 1 . . . . . . . . 5041 1 3 . 1 1 2 2 SER H H 1 8.830 . . 1 . . . . . . . . 5041 1 4 . 1 1 2 2 SER N N 15 116.231 . . 1 . . . . . . . . 5041 1 5 . 1 1 2 2 SER CA C 13 58.791 . . 1 . . . . . . . . 5041 1 6 . 1 1 2 2 SER C C 13 177.675 . . 1 . . . . . . . . 5041 1 7 . 1 1 2 2 SER HA H 1 4.390 . . 1 . . . . . . . . 5041 1 8 . 1 1 2 2 SER CB C 13 63.601 . . 1 . . . . . . . . 5041 1 9 . 1 1 2 2 SER HB2 H 1 3.830 . . 2 . . . . . . . . 5041 1 10 . 1 1 2 2 SER HB3 H 1 3.880 . . 2 . . . . . . . . 5041 1 11 . 1 1 3 3 ALA H H 1 8.599 . . 1 . . . . . . . . 5041 1 12 . 1 1 3 3 ALA N N 15 125.710 . . 1 . . . . . . . . 5041 1 13 . 1 1 3 3 ALA CA C 13 53.287 . . 1 . . . . . . . . 5041 1 14 . 1 1 3 3 ALA C C 13 177.677 . . 1 . . . . . . . . 5041 1 15 . 1 1 3 3 ALA CB C 13 18.512 . . 1 . . . . . . . . 5041 1 16 . 1 1 3 3 ALA HB1 H 1 1.192 . . 1 . . . . . . . . 5041 1 17 . 1 1 3 3 ALA HB2 H 1 1.192 . . 1 . . . . . . . . 5041 1 18 . 1 1 3 3 ALA HB3 H 1 1.192 . . 1 . . . . . . . . 5041 1 19 . 1 1 3 3 ALA HA H 1 3.973 . . 1 . . . . . . . . 5041 1 20 . 1 1 4 4 ASP H H 1 8.054 . . 1 . . . . . . . . 5041 1 21 . 1 1 4 4 ASP N N 15 117.711 . . 1 . . . . . . . . 5041 1 22 . 1 1 4 4 ASP CA C 13 54.958 . . 1 . . . . . . . . 5041 1 23 . 1 1 4 4 ASP C C 13 176.905 . . 1 . . . . . . . . 5041 1 24 . 1 1 4 4 ASP CB C 13 40.804 . . 1 . . . . . . . . 5041 1 25 . 1 1 4 4 ASP HA H 1 4.404 . . 1 . . . . . . . . 5041 1 26 . 1 1 4 4 ASP HB2 H 1 2.564 . . 2 . . . . . . . . 5041 1 27 . 1 1 4 4 ASP HB3 H 1 2.646 . . 2 . . . . . . . . 5041 1 28 . 1 1 5 5 GLU H H 1 8.241 . . 1 . . . . . . . . 5041 1 29 . 1 1 5 5 GLU N N 15 121.170 . . 1 . . . . . . . . 5041 1 30 . 1 1 5 5 GLU CA C 13 57.356 . . 1 . . . . . . . . 5041 1 31 . 1 1 5 5 GLU C C 13 177.182 . . 1 . . . . . . . . 5041 1 32 . 1 1 5 5 GLU CB C 13 29.870 . . 1 . . . . . . . . 5041 1 33 . 1 1 5 5 GLU HA H 1 4.194 . . 1 . . . . . . . . 5041 1 34 . 1 1 5 5 GLU HB2 H 1 1.922 . . 2 . . . . . . . . 5041 1 35 . 1 1 5 5 GLU HB3 H 1 2.025 . . 2 . . . . . . . . 5041 1 36 . 1 1 5 5 GLU HG2 H 1 2.230 . . 2 . . . . . . . . 5041 1 37 . 1 1 5 5 GLU CG C 13 36.230 . . 1 . . . . . . . . 5041 1 38 . 1 1 6 6 THR H H 1 8.114 . . 1 . . . . . . . . 5041 1 39 . 1 1 6 6 THR N N 15 114.562 . . 1 . . . . . . . . 5041 1 40 . 1 1 6 6 THR CA C 13 63.400 . . 1 . . . . . . . . 5041 1 41 . 1 1 6 6 THR C C 13 175.118 . . 1 . . . . . . . . 5041 1 42 . 1 1 6 6 THR HA H 1 4.080 . . 1 . . . . . . . . 5041 1 43 . 1 1 6 6 THR HG21 H 1 1.160 . . 1 . . . . . . . . 5041 1 44 . 1 1 6 6 THR HG22 H 1 1.160 . . 1 . . . . . . . . 5041 1 45 . 1 1 6 6 THR HG23 H 1 1.160 . . 1 . . . . . . . . 5041 1 46 . 1 1 6 6 THR HB H 1 4.065 . . 1 . . . . . . . . 5041 1 47 . 1 1 6 6 THR CB C 13 29.268 . . 1 . . . . . . . . 5041 1 48 . 1 1 7 7 LEU H H 1 8.053 . . 1 . . . . . . . . 5041 1 49 . 1 1 7 7 LEU N N 15 122.999 . . 1 . . . . . . . . 5041 1 50 . 1 1 7 7 LEU CA C 13 55.395 . . 1 . . . . . . . . 5041 1 51 . 1 1 7 7 LEU C C 13 177.350 . . 1 . . . . . . . . 5041 1 52 . 1 1 7 7 LEU CB C 13 41.880 . . 1 . . . . . . . . 5041 1 53 . 1 1 7 7 LEU HA H 1 4.220 . . 1 . . . . . . . . 5041 1 54 . 1 1 7 7 LEU HB3 H 1 1.529 . . 1 . . . . . . . . 5041 1 55 . 1 1 7 7 LEU HB2 H 1 1.451 . . 1 . . . . . . . . 5041 1 56 . 1 1 7 7 LEU HD11 H 1 0.681 . . 1 . . . . . . . . 5041 1 57 . 1 1 7 7 LEU HD12 H 1 0.681 . . 1 . . . . . . . . 5041 1 58 . 1 1 7 7 LEU HD13 H 1 0.681 . . 1 . . . . . . . . 5041 1 59 . 1 1 7 7 LEU CD1 C 13 23.474 . . 1 . . . . . . . . 5041 1 60 . 1 1 7 7 LEU HG H 1 1.476 . . 2 . . . . . . . . 5041 1 61 . 1 1 7 7 LEU CG C 13 26.999 . . 1 . . . . . . . . 5041 1 62 . 1 1 8 8 CYS H H 1 8.109 . . 1 . . . . . . . . 5041 1 63 . 1 1 8 8 CYS N N 15 118.763 . . 1 . . . . . . . . 5041 1 64 . 1 1 8 8 CYS CA C 13 59.592 . . 1 . . . . . . . . 5041 1 65 . 1 1 8 8 CYS C C 13 174.874 . . 1 . . . . . . . . 5041 1 66 . 1 1 8 8 CYS CB C 13 27.444 . . 1 . . . . . . . . 5041 1 67 . 1 1 8 8 CYS HB2 H 1 2.849 . . 2 . . . . . . . . 5041 1 68 . 1 1 8 8 CYS HA H 1 4.307 . . 1 . . . . . . . . 5041 1 69 . 1 1 9 9 GLN H H 1 8.309 . . 1 . . . . . . . . 5041 1 70 . 1 1 9 9 GLN N N 15 121.422 . . 1 . . . . . . . . 5041 1 71 . 1 1 9 9 GLN CA C 13 56.110 . . 1 . . . . . . . . 5041 1 72 . 1 1 9 9 GLN C C 13 176.004 . . 1 . . . . . . . . 5041 1 73 . 1 1 9 9 GLN CB C 13 29.107 . . 1 . . . . . . . . 5041 1 74 . 1 1 9 9 GLN HA H 1 4.321 . . 1 . . . . . . . . 5041 1 75 . 1 1 9 9 GLN HB3 H 1 2.136 . . 2 . . . . . . . . 5041 1 76 . 1 1 9 9 GLN HB2 H 1 1.998 . . 2 . . . . . . . . 5041 1 77 . 1 1 9 9 GLN HG2 H 1 2.342 . . 2 . . . . . . . . 5041 1 78 . 1 1 9 9 GLN CG C 13 33.785 . . 1 . . . . . . . . 5041 1 79 . 1 1 10 10 THR H H 1 8.029 . . 1 . . . . . . . . 5041 1 80 . 1 1 10 10 THR N N 15 113.986 . . 1 . . . . . . . . 5041 1 81 . 1 1 10 10 THR CA C 13 62.291 . . 1 . . . . . . . . 5041 1 82 . 1 1 10 10 THR C C 13 174.284 . . 1 . . . . . . . . 5041 1 83 . 1 1 10 10 THR CB C 13 69.420 . . 1 . . . . . . . . 5041 1 84 . 1 1 10 10 THR HG21 H 1 1.145 . . 1 . . . . . . . . 5041 1 85 . 1 1 10 10 THR HG22 H 1 1.145 . . 1 . . . . . . . . 5041 1 86 . 1 1 10 10 THR HG23 H 1 1.145 . . 1 . . . . . . . . 5041 1 87 . 1 1 10 10 THR HB H 1 4.085 . . 1 . . . . . . . . 5041 1 88 . 1 1 10 10 THR HA H 1 4.298 . . 1 . . . . . . . . 5041 1 89 . 1 1 10 10 THR CG2 C 13 21.738 . . 1 . . . . . . . . 5041 1 90 . 1 1 11 11 LYS H H 1 8.266 . . 1 . . . . . . . . 5041 1 91 . 1 1 11 11 LYS N N 15 122.946 . . 1 . . . . . . . . 5041 1 92 . 1 1 11 11 LYS CA C 13 56.302 . . 1 . . . . . . . . 5041 1 93 . 1 1 11 11 LYS C C 13 176.081 . . 1 . . . . . . . . 5041 1 94 . 1 1 11 11 LYS CB C 13 32.854 . . 1 . . . . . . . . 5041 1 95 . 1 1 11 11 LYS HA H 1 4.416 . . 1 . . . . . . . . 5041 1 96 . 1 1 11 11 LYS HB2 H 1 1.851 . . 1 . . . . . . . . 5041 1 97 . 1 1 11 11 LYS HB3 H 1 1.891 . . 1 . . . . . . . . 5041 1 98 . 1 1 11 11 LYS HG2 H 1 1.406 . . 1 . . . . . . . . 5041 1 99 . 1 1 11 11 LYS CG C 13 25.052 . . 1 . . . . . . . . 5041 1 100 . 1 1 11 11 LYS HD2 H 1 1.651 . . 2 . . . . . . . . 5041 1 101 . 1 1 11 11 LYS CD C 13 28.942 . . 1 . . . . . . . . 5041 1 102 . 1 1 11 11 LYS HE2 H 1 2.946 . . 2 . . . . . . . . 5041 1 103 . 1 1 11 11 LYS CE C 13 41.892 . . 1 . . . . . . . . 5041 1 104 . 1 1 12 12 VAL H H 1 7.872 . . 1 . . . . . . . . 5041 1 105 . 1 1 12 12 VAL CA C 13 62.600 . . 1 . . . . . . . . 5041 1 106 . 1 1 12 12 VAL N N 15 119.344 . . 1 . . . . . . . . 5041 1 107 . 1 1 12 12 VAL CB C 13 32.926 . . 1 . . . . . . . . 5041 1 108 . 1 1 12 12 VAL HA H 1 4.214 . . 1 . . . . . . . . 5041 1 109 . 1 1 12 12 VAL HB H 1 2.128 . . 1 . . . . . . . . 5041 1 110 . 1 1 12 12 VAL HG21 H 1 0.982 . . 2 . . . . . . . . 5041 1 111 . 1 1 12 12 VAL HG22 H 1 0.982 . . 2 . . . . . . . . 5041 1 112 . 1 1 12 12 VAL HG23 H 1 0.982 . . 2 . . . . . . . . 5041 1 113 . 1 1 12 12 VAL CG2 C 13 41.626 . . 1 . . . . . . . . 5041 1 114 . 1 1 12 12 VAL HG11 H 1 0.978 . . 2 . . . . . . . . 5041 1 115 . 1 1 12 12 VAL HG12 H 1 0.978 . . 2 . . . . . . . . 5041 1 116 . 1 1 12 12 VAL HG13 H 1 0.978 . . 2 . . . . . . . . 5041 1 117 . 1 1 13 13 LEU H H 1 7.838 . . 1 . . . . . . . . 5041 1 118 . 1 1 13 13 LEU N N 15 122.924 . . 1 . . . . . . . . 5041 1 119 . 1 1 13 13 LEU C C 13 175.985 . . 1 . . . . . . . . 5041 1 120 . 1 1 13 13 LEU CA C 13 53.787 . . 1 . . . . . . . . 5041 1 121 . 1 1 13 13 LEU HA H 1 4.409 . . 1 . . . . . . . . 5041 1 122 . 1 1 13 13 LEU HD21 H 1 0.566 . . 1 . . . . . . . . 5041 1 123 . 1 1 13 13 LEU HD22 H 1 0.566 . . 1 . . . . . . . . 5041 1 124 . 1 1 13 13 LEU HD23 H 1 0.566 . . 1 . . . . . . . . 5041 1 125 . 1 1 13 13 LEU CD2 C 13 23.526 . . 1 . . . . . . . . 5041 1 126 . 1 1 13 13 LEU HD11 H 1 0.091 . . 1 . . . . . . . . 5041 1 127 . 1 1 13 13 LEU HD12 H 1 0.091 . . 1 . . . . . . . . 5041 1 128 . 1 1 13 13 LEU HD13 H 1 0.091 . . 1 . . . . . . . . 5041 1 129 . 1 1 13 13 LEU CD1 C 13 25.331 . . 1 . . . . . . . . 5041 1 130 . 1 1 14 14 LEU H H 1 6.980 . . 1 . . . . . . . . 5041 1 131 . 1 1 14 14 LEU N N 15 121.360 . . 1 . . . . . . . . 5041 1 132 . 1 1 14 14 LEU CA C 13 54.504 . . 1 . . . . . . . . 5041 1 133 . 1 1 14 14 LEU C C 13 175.262 . . 1 . . . . . . . . 5041 1 134 . 1 1 14 14 LEU CB C 13 43.623 . . 1 . . . . . . . . 5041 1 135 . 1 1 14 14 LEU HA H 1 4.114 . . 1 . . . . . . . . 5041 1 136 . 1 1 14 14 LEU HB3 H 1 1.276 . . 2 . . . . . . . . 5041 1 137 . 1 1 14 14 LEU CD1 C 13 23.504 . . 1 . . . . . . . . 5041 1 138 . 1 1 14 14 LEU HD11 H 1 0.759 . . 1 . . . . . . . . 5041 1 139 . 1 1 14 14 LEU HD12 H 1 0.759 . . 1 . . . . . . . . 5041 1 140 . 1 1 14 14 LEU HD13 H 1 0.759 . . 1 . . . . . . . . 5041 1 141 . 1 1 14 14 LEU HD21 H 1 0.737 . . 1 . . . . . . . . 5041 1 142 . 1 1 14 14 LEU HD22 H 1 0.737 . . 1 . . . . . . . . 5041 1 143 . 1 1 14 14 LEU HD23 H 1 0.737 . . 1 . . . . . . . . 5041 1 144 . 1 1 14 14 LEU CD2 C 13 25.208 . . 1 . . . . . . . . 5041 1 145 . 1 1 14 14 LEU HG H 1 1.591 . . 1 . . . . . . . . 5041 1 146 . 1 1 14 14 LEU CG C 13 26.908 . . 1 . . . . . . . . 5041 1 147 . 1 1 15 15 ASP H H 1 8.367 . . 1 . . . . . . . . 5041 1 148 . 1 1 15 15 ASP N N 15 121.794 . . 1 . . . . . . . . 5041 1 149 . 1 1 15 15 ASP CA C 13 52.701 . . 1 . . . . . . . . 5041 1 150 . 1 1 15 15 ASP HA H 1 4.597 . . 1 . . . . . . . . 5041 1 151 . 1 1 15 15 ASP HB2 H 1 2.639 . . 2 . . . . . . . . 5041 1 152 . 1 1 15 15 ASP HB3 H 1 2.745 . . 2 . . . . . . . . 5041 1 153 . 1 1 15 15 ASP CB C 13 39.169 . . 1 . . . . . . . . 5041 1 154 . 1 1 16 16 ILE H H 1 7.606 . . 1 . . . . . . . . 5041 1 155 . 1 1 16 16 ILE CA C 13 63.000 . . 1 . . . . . . . . 5041 1 156 . 1 1 16 16 ILE N N 15 121.217 . . 1 . . . . . . . . 5041 1 157 . 1 1 16 16 ILE HA H 1 3.735 . . 1 . . . . . . . . 5041 1 158 . 1 1 16 16 ILE HG21 H 1 -0.552 . . 1 . . . . . . . . 5041 1 159 . 1 1 16 16 ILE HG22 H 1 -0.552 . . 1 . . . . . . . . 5041 1 160 . 1 1 16 16 ILE HG23 H 1 -0.552 . . 1 . . . . . . . . 5041 1 161 . 1 1 16 16 ILE HD11 H 1 0.261 . . 1 . . . . . . . . 5041 1 162 . 1 1 16 16 ILE HD12 H 1 0.261 . . 1 . . . . . . . . 5041 1 163 . 1 1 16 16 ILE HD13 H 1 0.261 . . 1 . . . . . . . . 5041 1 164 . 1 1 16 16 ILE HB H 1 0.973 . . 1 . . . . . . . . 5041 1 165 . 1 1 16 16 ILE HG13 H 1 1.157 . . 1 . . . . . . . . 5041 1 166 . 1 1 16 16 ILE CB C 13 40.686 . . 1 . . . . . . . . 5041 1 167 . 1 1 16 16 ILE CG2 C 13 55.085 . . 1 . . . . . . . . 5041 1 168 . 1 1 16 16 ILE CD1 C 13 53.949 . . 1 . . . . . . . . 5041 1 169 . 1 1 16 16 ILE CG1 C 13 27.674 . . 1 . . . . . . . . 5041 1 170 . 1 1 16 16 ILE HG12 H 1 0.273 . . 2 . . . . . . . . 5041 1 171 . 1 1 17 17 PHE CA C 13 57.234 . . 1 . . . . . . . . 5041 1 172 . 1 1 17 17 PHE C C 13 172.095 . . 1 . . . . . . . . 5041 1 173 . 1 1 17 17 PHE CB C 13 38.440 . . 1 . . . . . . . . 5041 1 174 . 1 1 17 17 PHE H H 1 8.076 . . 1 . . . . . . . . 5041 1 175 . 1 1 17 17 PHE N N 15 114.928 . . 1 . . . . . . . . 5041 1 176 . 1 1 17 17 PHE HB3 H 1 2.936 . . 2 . . . . . . . . 5041 1 177 . 1 1 17 17 PHE HA H 1 4.379 . . 1 . . . . . . . . 5041 1 178 . 1 1 18 18 THR CA C 13 64.660 . . 1 . . . . . . . . 5041 1 179 . 1 1 18 18 THR C C 13 176.209 . . 1 . . . . . . . . 5041 1 180 . 1 1 18 18 THR H H 1 6.995 . . 1 . . . . . . . . 5041 1 181 . 1 1 18 18 THR N N 15 114.808 . . 1 . . . . . . . . 5041 1 182 . 1 1 18 18 THR HB H 1 3.584 . . 1 . . . . . . . . 5041 1 183 . 1 1 18 18 THR CB C 13 69.224 . . 1 . . . . . . . . 5041 1 184 . 1 1 18 18 THR HA H 1 3.865 . . 1 . . . . . . . . 5041 1 185 . 1 1 18 18 THR HG21 H 1 1.251 . . 1 . . . . . . . . 5041 1 186 . 1 1 18 18 THR HG22 H 1 1.251 . . 1 . . . . . . . . 5041 1 187 . 1 1 18 18 THR HG23 H 1 1.251 . . 1 . . . . . . . . 5041 1 188 . 1 1 18 18 THR CG2 C 13 21.498 . . 1 . . . . . . . . 5041 1 189 . 1 1 19 19 GLY H H 1 9.110 . . 1 . . . . . . . . 5041 1 190 . 1 1 19 19 GLY CA C 13 45.525 . . 1 . . . . . . . . 5041 1 191 . 1 1 19 19 GLY N N 15 116.611 . . 1 . . . . . . . . 5041 1 192 . 1 1 19 19 GLY C C 13 174.196 . . 1 . . . . . . . . 5041 1 193 . 1 1 19 19 GLY HA2 H 1 3.710 . . 1 . . . . . . . . 5041 1 194 . 1 1 19 19 GLY HA3 H 1 4.283 . . 1 . . . . . . . . 5041 1 195 . 1 1 20 20 VAL H H 1 8.740 . . 1 . . . . . . . . 5041 1 196 . 1 1 20 20 VAL N N 15 123.206 . . 1 . . . . . . . . 5041 1 197 . 1 1 20 20 VAL CA C 13 63.021 . . 1 . . . . . . . . 5041 1 198 . 1 1 20 20 VAL C C 13 175.033 . . 1 . . . . . . . . 5041 1 199 . 1 1 20 20 VAL HA H 1 4.125 . . 1 . . . . . . . . 5041 1 200 . 1 1 20 20 VAL HB H 1 2.751 . . 1 . . . . . . . . 5041 1 201 . 1 1 20 20 VAL HG11 H 1 0.916 . . 2 . . . . . . . . 5041 1 202 . 1 1 20 20 VAL HG12 H 1 0.916 . . 2 . . . . . . . . 5041 1 203 . 1 1 20 20 VAL HG13 H 1 0.916 . . 2 . . . . . . . . 5041 1 204 . 1 1 20 20 VAL CB C 13 31.281 . . 1 . . . . . . . . 5041 1 205 . 1 1 20 20 VAL HG21 H 1 1.042 . . 2 . . . . . . . . 5041 1 206 . 1 1 20 20 VAL HG22 H 1 1.042 . . 2 . . . . . . . . 5041 1 207 . 1 1 20 20 VAL HG23 H 1 1.042 . . 2 . . . . . . . . 5041 1 208 . 1 1 20 20 VAL CG2 C 13 22.668 . . 1 . . . . . . . . 5041 1 209 . 1 1 20 20 VAL CG1 C 13 20.812 . . 1 . . . . . . . . 5041 1 210 . 1 1 21 21 ARG H H 1 9.095 . . 1 . . . . . . . . 5041 1 211 . 1 1 21 21 ARG N N 15 130.245 . . 1 . . . . . . . . 5041 1 212 . 1 1 21 21 ARG CA C 13 54.462 . . 1 . . . . . . . . 5041 1 213 . 1 1 21 21 ARG C C 13 174.614 . . 1 . . . . . . . . 5041 1 214 . 1 1 21 21 ARG CB C 13 30.884 . . 1 . . . . . . . . 5041 1 215 . 1 1 21 21 ARG HA H 1 5.461 . . 1 . . . . . . . . 5041 1 216 . 1 1 21 21 ARG HG2 H 1 1.424 . . 2 . . . . . . . . 5041 1 217 . 1 1 21 21 ARG HB2 H 1 1.623 . . 2 . . . . . . . . 5041 1 218 . 1 1 21 21 ARG HB3 H 1 2.104 . . 2 . . . . . . . . 5041 1 219 . 1 1 21 21 ARG HD2 H 1 3.259 . . 2 . . . . . . . . 5041 1 220 . 1 1 21 21 ARG CG C 13 29.188 . . 1 . . . . . . . . 5041 1 221 . 1 1 21 21 ARG HG3 H 1 1.466 . . 2 . . . . . . . . 5041 1 222 . 1 1 22 22 LEU H H 1 8.830 . . 1 . . . . . . . . 5041 1 223 . 1 1 22 22 LEU N N 15 126.422 . . 1 . . . . . . . . 5041 1 224 . 1 1 22 22 LEU CA C 13 53.242 . . 1 . . . . . . . . 5041 1 225 . 1 1 22 22 LEU C C 13 175.717 . . 1 . . . . . . . . 5041 1 226 . 1 1 22 22 LEU HA H 1 5.116 . . 1 . . . . . . . . 5041 1 227 . 1 1 22 22 LEU HD11 H 1 -0.426 . . 1 . . . . . . . . 5041 1 228 . 1 1 22 22 LEU HD12 H 1 -0.426 . . 1 . . . . . . . . 5041 1 229 . 1 1 22 22 LEU HD13 H 1 -0.426 . . 1 . . . . . . . . 5041 1 230 . 1 1 22 22 LEU HD21 H 1 0.382 . . 1 . . . . . . . . 5041 1 231 . 1 1 22 22 LEU HD22 H 1 0.382 . . 1 . . . . . . . . 5041 1 232 . 1 1 22 22 LEU HD23 H 1 0.382 . . 1 . . . . . . . . 5041 1 233 . 1 1 22 22 LEU CD1 C 13 24.915 . . 1 . . . . . . . . 5041 1 234 . 1 1 22 22 LEU HG H 1 0.818 . . 1 . . . . . . . . 5041 1 235 . 1 1 22 22 LEU CD2 C 13 24.283 . . 1 . . . . . . . . 5041 1 236 . 1 1 22 22 LEU HB3 H 1 1.725 . . 1 . . . . . . . . 5041 1 237 . 1 1 22 22 LEU CB C 13 44.271 . . 1 . . . . . . . . 5041 1 238 . 1 1 22 22 LEU HB2 H 1 0.786 . . 1 . . . . . . . . 5041 1 239 . 1 1 22 22 LEU CG C 13 26.534 . . 1 . . . . . . . . 5041 1 240 . 1 1 23 23 TYR H H 1 8.287 . . 1 . . . . . . . . 5041 1 241 . 1 1 23 23 TYR N N 15 125.484 . . 1 . . . . . . . . 5041 1 242 . 1 1 23 23 TYR CA C 13 56.887 . . 1 . . . . . . . . 5041 1 243 . 1 1 23 23 TYR C C 13 171.880 . . 1 . . . . . . . . 5041 1 244 . 1 1 23 23 TYR CB C 13 39.241 . . 1 . . . . . . . . 5041 1 245 . 1 1 23 23 TYR HA H 1 4.959 . . 1 . . . . . . . . 5041 1 246 . 1 1 23 23 TYR HB2 H 1 2.671 . . 2 . . . . . . . . 5041 1 247 . 1 1 23 23 TYR HB3 H 1 2.827 . . 2 . . . . . . . . 5041 1 248 . 1 1 24 24 LEU N N 15 131.962 . . 1 . . . . . . . . 5041 1 249 . 1 1 24 24 LEU H H 1 8.169 . . 1 . . . . . . . . 5041 1 250 . 1 1 24 24 LEU CA C 13 49.941 . . 1 . . . . . . . . 5041 1 251 . 1 1 24 24 LEU HA H 1 4.540 . . 1 . . . . . . . . 5041 1 252 . 1 1 24 24 LEU HD21 H 1 0.627 . . 1 . . . . . . . . 5041 1 253 . 1 1 24 24 LEU HD22 H 1 0.627 . . 1 . . . . . . . . 5041 1 254 . 1 1 24 24 LEU HD23 H 1 0.627 . . 1 . . . . . . . . 5041 1 255 . 1 1 24 24 LEU CD2 C 13 25.188 . . 1 . . . . . . . . 5041 1 256 . 1 1 24 24 LEU HG H 1 1.481 . . 1 . . . . . . . . 5041 1 257 . 1 1 24 24 LEU HD11 H 1 0.376 . . 1 . . . . . . . . 5041 1 258 . 1 1 24 24 LEU HD12 H 1 0.376 . . 1 . . . . . . . . 5041 1 259 . 1 1 24 24 LEU HD13 H 1 0.376 . . 1 . . . . . . . . 5041 1 260 . 1 1 24 24 LEU CD1 C 13 25.973 . . 1 . . . . . . . . 5041 1 261 . 1 1 24 24 LEU CG C 13 26.971 . . 1 . . . . . . . . 5041 1 262 . 1 1 25 25 PRO HD2 H 1 3.497 . . 2 . . . . . . . . 5041 1 263 . 1 1 25 25 PRO HD3 H 1 3.710 . . 1 . . . . . . . . 5041 1 264 . 1 1 26 26 PRO CA C 13 63.989 . . 1 . . . . . . . . 5041 1 265 . 1 1 26 26 PRO C C 13 175.392 . . 1 . . . . . . . . 5041 1 266 . 1 1 27 27 SER H H 1 7.295 . . 1 . . . . . . . . 5041 1 267 . 1 1 27 27 SER N N 15 108.200 . . 1 . . . . . . . . 5041 1 268 . 1 1 27 27 SER CA C 13 57.824 . . 1 . . . . . . . . 5041 1 269 . 1 1 27 27 SER C C 13 174.329 . . 1 . . . . . . . . 5041 1 270 . 1 1 27 27 SER HA H 1 4.248 . . 1 . . . . . . . . 5041 1 271 . 1 1 27 27 SER HB2 H 1 3.736 . . 2 . . . . . . . . 5041 1 272 . 1 1 27 27 SER CB C 13 62.754 . . 1 . . . . . . . . 5041 1 273 . 1 1 27 27 SER HB3 H 1 4.052 . . 2 . . . . . . . . 5041 1 274 . 1 1 28 28 THR H H 1 7.837 . . 1 . . . . . . . . 5041 1 275 . 1 1 28 28 THR N N 15 122.377 . . 1 . . . . . . . . 5041 1 276 . 1 1 28 28 THR HG21 H 1 1.321 . . 1 . . . . . . . . 5041 1 277 . 1 1 28 28 THR HG22 H 1 1.321 . . 1 . . . . . . . . 5041 1 278 . 1 1 28 28 THR HG23 H 1 1.321 . . 1 . . . . . . . . 5041 1 279 . 1 1 28 28 THR HB H 1 3.922 . . 1 . . . . . . . . 5041 1 280 . 1 1 28 28 THR CB C 13 71.047 . . 1 . . . . . . . . 5041 1 281 . 1 1 28 28 THR HA H 1 4.158 . . 1 . . . . . . . . 5041 1 282 . 1 1 28 28 THR CA C 13 62.663 . . 1 . . . . . . . . 5041 1 283 . 1 1 28 28 THR CG2 C 13 20.878 . . 1 . . . . . . . . 5041 1 284 . 1 1 29 29 PRO CA C 13 63.922 . . 1 . . . . . . . . 5041 1 285 . 1 1 29 29 PRO CB C 13 31.397 . . 1 . . . . . . . . 5041 1 286 . 1 1 29 29 PRO HD3 H 1 4.080 . . 1 . . . . . . . . 5041 1 287 . 1 1 29 29 PRO HD2 H 1 3.678 . . 2 . . . . . . . . 5041 1 288 . 1 1 29 29 PRO HB3 H 1 2.376 . . 2 . . . . . . . . 5041 1 289 . 1 1 29 29 PRO HA H 1 4.400 . . 1 . . . . . . . . 5041 1 290 . 1 1 29 29 PRO HB2 H 1 1.917 . . 2 . . . . . . . . 5041 1 291 . 1 1 29 29 PRO HG2 H 1 2.049 . . 2 . . . . . . . . 5041 1 292 . 1 1 29 29 PRO CG C 13 28.245 . . 1 . . . . . . . . 5041 1 293 . 1 1 29 29 PRO HG3 H 1 2.165 . . 2 . . . . . . . . 5041 1 294 . 1 1 29 29 PRO CD C 13 51.118 . . 1 . . . . . . . . 5041 1 295 . 1 1 30 30 ASP H H 1 9.214 . . 1 . . . . . . . . 5041 1 296 . 1 1 30 30 ASP N N 15 121.700 . . 1 . . . . . . . . 5041 1 297 . 1 1 30 30 ASP CA C 13 54.779 . . 1 . . . . . . . . 5041 1 298 . 1 1 30 30 ASP C C 13 177.008 . . 1 . . . . . . . . 5041 1 299 . 1 1 30 30 ASP HB2 H 1 2.524 . . 2 . . . . . . . . 5041 1 300 . 1 1 30 30 ASP HA H 1 4.536 . . 1 . . . . . . . . 5041 1 301 . 1 1 30 30 ASP CB C 13 42.140 . . 1 . . . . . . . . 5041 1 302 . 1 1 30 30 ASP HB3 H 1 3.410 . . 2 . . . . . . . . 5041 1 303 . 1 1 31 31 PHE H H 1 7.684 . . 1 . . . . . . . . 5041 1 304 . 1 1 31 31 PHE N N 15 116.918 . . 1 . . . . . . . . 5041 1 305 . 1 1 31 31 PHE CA C 13 22.718 . . 1 . . . . . . . . 5041 1 306 . 1 1 31 31 PHE C C 13 175.216 . . 1 . . . . . . . . 5041 1 307 . 1 1 31 31 PHE CB C 13 40.599 . . 1 . . . . . . . . 5041 1 308 . 1 1 31 31 PHE HB3 H 1 2.888 . . 2 . . . . . . . . 5041 1 309 . 1 1 31 31 PHE HA H 1 3.663 . . 1 . . . . . . . . 5041 1 310 . 1 1 32 32 SER H H 1 8.835 . . 1 . . . . . . . . 5041 1 311 . 1 1 32 32 SER N N 15 111.701 . . 1 . . . . . . . . 5041 1 312 . 1 1 32 32 SER CA C 13 62.456 . . 1 . . . . . . . . 5041 1 313 . 1 1 32 32 SER C C 13 177.008 . . 1 . . . . . . . . 5041 1 314 . 1 1 32 32 SER HA H 1 3.942 . . 1 . . . . . . . . 5041 1 315 . 1 1 32 32 SER HB3 H 1 3.700 . . 2 . . . . . . . . 5041 1 316 . 1 1 32 32 SER CB C 13 22.538 . . 1 . . . . . . . . 5041 1 317 . 1 1 33 33 ARG H H 1 8.146 . . 1 . . . . . . . . 5041 1 318 . 1 1 33 33 ARG N N 15 123.957 . . 1 . . . . . . . . 5041 1 319 . 1 1 33 33 ARG CA C 13 60.087 . . 1 . . . . . . . . 5041 1 320 . 1 1 33 33 ARG C C 13 177.792 . . 1 . . . . . . . . 5041 1 321 . 1 1 33 33 ARG HA H 1 4.253 . . 1 . . . . . . . . 5041 1 322 . 1 1 33 33 ARG HB2 H 1 1.964 . . 2 . . . . . . . . 5041 1 323 . 1 1 33 33 ARG HB3 H 1 2.095 . . 2 . . . . . . . . 5041 1 324 . 1 1 33 33 ARG CB C 13 31.059 . . 1 . . . . . . . . 5041 1 325 . 1 1 33 33 ARG HD2 H 1 3.287 . . 2 . . . . . . . . 5041 1 326 . 1 1 33 33 ARG CG C 13 28.743 . . 1 . . . . . . . . 5041 1 327 . 1 1 33 33 ARG HG2 H 1 1.772 . . 2 . . . . . . . . 5041 1 328 . 1 1 33 33 ARG HG3 H 1 2.056 . . 1 . . . . . . . . 5041 1 329 . 1 1 34 34 LEU H H 1 8.243 . . 1 . . . . . . . . 5041 1 330 . 1 1 34 34 LEU N N 15 119.505 . . 1 . . . . . . . . 5041 1 331 . 1 1 34 34 LEU CA C 13 58.287 . . 1 . . . . . . . . 5041 1 332 . 1 1 34 34 LEU C C 13 178.009 . . 1 . . . . . . . . 5041 1 333 . 1 1 34 34 LEU HA H 1 3.652 . . 1 . . . . . . . . 5041 1 334 . 1 1 34 34 LEU HD21 H 1 0.837 . . 1 . . . . . . . . 5041 1 335 . 1 1 34 34 LEU HD22 H 1 0.837 . . 1 . . . . . . . . 5041 1 336 . 1 1 34 34 LEU HD23 H 1 0.837 . . 1 . . . . . . . . 5041 1 337 . 1 1 34 34 LEU HD11 H 1 0.550 . . 1 . . . . . . . . 5041 1 338 . 1 1 34 34 LEU HD12 H 1 0.550 . . 1 . . . . . . . . 5041 1 339 . 1 1 34 34 LEU HD13 H 1 0.550 . . 1 . . . . . . . . 5041 1 340 . 1 1 34 34 LEU HB3 H 1 1.730 . . 1 . . . . . . . . 5041 1 341 . 1 1 34 34 LEU CD1 C 13 23.294 . . 1 . . . . . . . . 5041 1 342 . 1 1 34 34 LEU CD2 C 13 27.415 . . 1 . . . . . . . . 5041 1 343 . 1 1 34 34 LEU CB C 13 43.273 . . 1 . . . . . . . . 5041 1 344 . 1 1 34 34 LEU HG H 1 1.814 . . 1 . . . . . . . . 5041 1 345 . 1 1 34 34 LEU CG C 13 27.205 . . 1 . . . . . . . . 5041 1 346 . 1 1 35 35 ARG H H 1 8.473 . . 1 . . . . . . . . 5041 1 347 . 1 1 35 35 ARG N N 15 115.924 . . 1 . . . . . . . . 5041 1 348 . 1 1 35 35 ARG CA C 13 60.049 . . 1 . . . . . . . . 5041 1 349 . 1 1 35 35 ARG HA H 1 3.342 . . 1 . . . . . . . . 5041 1 350 . 1 1 35 35 ARG HB2 H 1 0.847 . . 1 . . . . . . . . 5041 1 351 . 1 1 35 35 ARG HB3 H 1 1.519 . . 1 . . . . . . . . 5041 1 352 . 1 1 35 35 ARG CB C 13 29.500 . . 1 . . . . . . . . 5041 1 353 . 1 1 35 35 ARG HG2 H 1 1.263 . . 1 . . . . . . . . 5041 1 354 . 1 1 35 35 ARG HG3 H 1 1.463 . . 1 . . . . . . . . 5041 1 355 . 1 1 35 35 ARG CG C 13 26.721 . . 1 . . . . . . . . 5041 1 356 . 1 1 35 35 ARG HD2 H 1 2.845 . . 2 . . . . . . . . 5041 1 357 . 1 1 35 35 ARG CD C 13 43.472 . . 1 . . . . . . . . 5041 1 358 . 1 1 36 36 ARG H H 1 7.685 . . 1 . . . . . . . . 5041 1 359 . 1 1 36 36 ARG N N 15 117.501 . . 1 . . . . . . . . 5041 1 360 . 1 1 36 36 ARG CA C 13 19.440 . . 1 . . . . . . . . 5041 1 361 . 1 1 36 36 ARG HA H 1 3.513 . . 1 . . . . . . . . 5041 1 362 . 1 1 37 37 TYR CA C 13 62.109 . . 1 . . . . . . . . 5041 1 363 . 1 1 37 37 TYR C C 13 176.829 . . 1 . . . . . . . . 5041 1 364 . 1 1 37 37 TYR CB C 13 37.901 . . 1 . . . . . . . . 5041 1 365 . 1 1 37 37 TYR H H 1 8.089 . . 1 . . . . . . . . 5041 1 366 . 1 1 37 37 TYR N N 15 114.778 . . 1 . . . . . . . . 5041 1 367 . 1 1 38 38 PHE CA C 13 61.000 . . 1 . . . . . . . . 5041 1 368 . 1 1 38 38 PHE C C 13 177.203 . . 1 . . . . . . . . 5041 1 369 . 1 1 38 38 PHE H H 1 8.346 . . 1 . . . . . . . . 5041 1 370 . 1 1 38 38 PHE N N 15 119.468 . . 1 . . . . . . . . 5041 1 371 . 1 1 38 38 PHE HA H 1 4.542 . . 1 . . . . . . . . 5041 1 372 . 1 1 38 38 PHE HB2 H 1 2.600 . . 2 . . . . . . . . 5041 1 373 . 1 1 38 38 PHE HB3 H 1 2.707 . . 2 . . . . . . . . 5041 1 374 . 1 1 38 38 PHE CB C 13 40.988 . . 1 . . . . . . . . 5041 1 375 . 1 1 39 39 VAL CA C 13 65.372 . . 1 . . . . . . . . 5041 1 376 . 1 1 39 39 VAL C C 13 180.453 . . 1 . . . . . . . . 5041 1 377 . 1 1 39 39 VAL H H 1 8.278 . . 1 . . . . . . . . 5041 1 378 . 1 1 39 39 VAL N N 15 116.992 . . 1 . . . . . . . . 5041 1 379 . 1 1 39 39 VAL HA H 1 3.463 . . 1 . . . . . . . . 5041 1 380 . 1 1 39 39 VAL HB H 1 2.066 . . 1 . . . . . . . . 5041 1 381 . 1 1 39 39 VAL CB C 13 31.675 . . 1 . . . . . . . . 5041 1 382 . 1 1 39 39 VAL HG11 H 1 0.861 . . 2 . . . . . . . . 5041 1 383 . 1 1 39 39 VAL HG12 H 1 0.861 . . 2 . . . . . . . . 5041 1 384 . 1 1 39 39 VAL HG13 H 1 0.861 . . 2 . . . . . . . . 5041 1 385 . 1 1 39 39 VAL HG21 H 1 1.032 . . 2 . . . . . . . . 5041 1 386 . 1 1 39 39 VAL HG22 H 1 1.032 . . 2 . . . . . . . . 5041 1 387 . 1 1 39 39 VAL HG23 H 1 1.032 . . 2 . . . . . . . . 5041 1 388 . 1 1 39 39 VAL CG1 C 13 41.784 . . 1 . . . . . . . . 5041 1 389 . 1 1 39 39 VAL CG2 C 13 44.100 . . 1 . . . . . . . . 5041 1 390 . 1 1 40 40 ALA CA C 13 55.509 . . 1 . . . . . . . . 5041 1 391 . 1 1 40 40 ALA C C 13 178.590 . . 1 . . . . . . . . 5041 1 392 . 1 1 40 40 ALA CB C 13 19.476 . . 1 . . . . . . . . 5041 1 393 . 1 1 40 40 ALA H H 1 8.397 . . 1 . . . . . . . . 5041 1 394 . 1 1 40 40 ALA N N 15 122.800 . . 1 . . . . . . . . 5041 1 395 . 1 1 40 40 ALA HB1 H 1 0.915 . . 1 . . . . . . . . 5041 1 396 . 1 1 40 40 ALA HB2 H 1 0.915 . . 1 . . . . . . . . 5041 1 397 . 1 1 40 40 ALA HB3 H 1 0.915 . . 1 . . . . . . . . 5041 1 398 . 1 1 40 40 ALA HA H 1 3.515 . . 1 . . . . . . . . 5041 1 399 . 1 1 41 41 PHE H H 1 7.409 . . 1 . . . . . . . . 5041 1 400 . 1 1 41 41 PHE N N 15 113.197 . . 1 . . . . . . . . 5041 1 401 . 1 1 41 41 PHE CA C 13 56.394 . . 1 . . . . . . . . 5041 1 402 . 1 1 41 41 PHE C C 13 176.054 . . 1 . . . . . . . . 5041 1 403 . 1 1 41 41 PHE HA H 1 5.459 . . 1 . . . . . . . . 5041 1 404 . 1 1 42 42 ASP C C 13 174.279 . . 1 . . . . . . . . 5041 1 405 . 1 1 42 42 ASP H H 1 7.620 . . 1 . . . . . . . . 5041 1 406 . 1 1 42 42 ASP N N 15 115.595 . . 1 . . . . . . . . 5041 1 407 . 1 1 42 42 ASP CA C 13 56.294 . . 1 . . . . . . . . 5041 1 408 . 1 1 42 42 ASP HA H 1 4.403 . . 1 . . . . . . . . 5041 1 409 . 1 1 42 42 ASP HB2 H 1 2.928 . . 2 . . . . . . . . 5041 1 410 . 1 1 43 43 GLY H H 1 7.889 . . 1 . . . . . . . . 5041 1 411 . 1 1 43 43 GLY CA C 13 45.090 . . 1 . . . . . . . . 5041 1 412 . 1 1 43 43 GLY N N 15 106.144 . . 1 . . . . . . . . 5041 1 413 . 1 1 43 43 GLY C C 13 172.189 . . 1 . . . . . . . . 5041 1 414 . 1 1 43 43 GLY HA2 H 1 3.467 . . 1 . . . . . . . . 5041 1 415 . 1 1 44 44 ASP H H 1 7.739 . . 1 . . . . . . . . 5041 1 416 . 1 1 44 44 ASP CA C 13 52.767 . . 1 . . . . . . . . 5041 1 417 . 1 1 44 44 ASP N N 15 121.500 . . 1 . . . . . . . . 5041 1 418 . 1 1 44 44 ASP C C 13 174.533 . . 1 . . . . . . . . 5041 1 419 . 1 1 44 44 ASP CB C 13 43.474 . . 1 . . . . . . . . 5041 1 420 . 1 1 44 44 ASP HA H 1 5.055 . . 1 . . . . . . . . 5041 1 421 . 1 1 44 44 ASP HB2 H 1 2.669 . . 2 . . . . . . . . 5041 1 422 . 1 1 44 44 ASP HB3 H 1 2.832 . . 2 . . . . . . . . 5041 1 423 . 1 1 45 45 LEU H H 1 7.842 . . 1 . . . . . . . . 5041 1 424 . 1 1 45 45 LEU N N 15 125.075 . . 1 . . . . . . . . 5041 1 425 . 1 1 45 45 LEU CA C 13 53.747 . . 1 . . . . . . . . 5041 1 426 . 1 1 45 45 LEU C C 13 176.869 . . 1 . . . . . . . . 5041 1 427 . 1 1 45 45 LEU CB C 13 43.599 . . 1 . . . . . . . . 5041 1 428 . 1 1 45 45 LEU HB2 H 1 1.567 . . 2 . . . . . . . . 5041 1 429 . 1 1 45 45 LEU HA H 1 5.173 . . 1 . . . . . . . . 5041 1 430 . 1 1 45 45 LEU HB3 H 1 1.709 . . 1 . . . . . . . . 5041 1 431 . 1 1 45 45 LEU HD21 H 1 0.927 . . 1 . . . . . . . . 5041 1 432 . 1 1 45 45 LEU HD22 H 1 0.927 . . 1 . . . . . . . . 5041 1 433 . 1 1 45 45 LEU HD23 H 1 0.927 . . 1 . . . . . . . . 5041 1 434 . 1 1 45 45 LEU CD2 C 13 26.460 . . 1 . . . . . . . . 5041 1 435 . 1 1 45 45 LEU HD11 H 1 0.861 . . 1 . . . . . . . . 5041 1 436 . 1 1 45 45 LEU HD12 H 1 0.861 . . 1 . . . . . . . . 5041 1 437 . 1 1 45 45 LEU HD13 H 1 0.861 . . 1 . . . . . . . . 5041 1 438 . 1 1 46 46 VAL N N 15 121.266 . . 1 . . . . . . . . 5041 1 439 . 1 1 46 46 VAL H H 1 8.141 . . 1 . . . . . . . . 5041 1 440 . 1 1 46 46 VAL CA C 13 60.384 . . 1 . . . . . . . . 5041 1 441 . 1 1 46 46 VAL C C 13 175.906 . . 1 . . . . . . . . 5041 1 442 . 1 1 46 46 VAL CB C 13 33.440 . . 1 . . . . . . . . 5041 1 443 . 1 1 46 46 VAL HA H 1 4.401 . . 1 . . . . . . . . 5041 1 444 . 1 1 46 46 VAL HB H 1 1.942 . . 1 . . . . . . . . 5041 1 445 . 1 1 46 46 VAL HG11 H 1 0.792 . . 1 . . . . . . . . 5041 1 446 . 1 1 46 46 VAL HG12 H 1 0.792 . . 1 . . . . . . . . 5041 1 447 . 1 1 46 46 VAL HG13 H 1 0.792 . . 1 . . . . . . . . 5041 1 448 . 1 1 46 46 VAL HG21 H 1 0.848 . . 1 . . . . . . . . 5041 1 449 . 1 1 46 46 VAL HG22 H 1 0.848 . . 1 . . . . . . . . 5041 1 450 . 1 1 46 46 VAL HG23 H 1 0.848 . . 1 . . . . . . . . 5041 1 451 . 1 1 46 46 VAL CG1 C 13 37.372 . . 1 . . . . . . . . 5041 1 452 . 1 1 46 46 VAL CG2 C 13 22.500 . . 1 . . . . . . . . 5041 1 453 . 1 1 47 47 GLN H H 1 8.967 . . 1 . . . . . . . . 5041 1 454 . 1 1 47 47 GLN N N 15 123.063 . . 1 . . . . . . . . 5041 1 455 . 1 1 47 47 GLN CA C 13 54.561 . . 1 . . . . . . . . 5041 1 456 . 1 1 47 47 GLN C C 13 177.062 . . 1 . . . . . . . . 5041 1 457 . 1 1 47 47 GLN CB C 13 29.700 . . 1 . . . . . . . . 5041 1 458 . 1 1 47 47 GLN HA H 1 4.491 . . 1 . . . . . . . . 5041 1 459 . 1 1 47 47 GLN HB2 H 1 1.508 . . 2 . . . . . . . . 5041 1 460 . 1 1 47 47 GLN HB3 H 1 2.073 . . 2 . . . . . . . . 5041 1 461 . 1 1 47 47 GLN HG2 H 1 2.507 . . 2 . . . . . . . . 5041 1 462 . 1 1 47 47 GLN CG C 13 34.156 . . 1 . . . . . . . . 5041 1 463 . 1 1 48 48 GLU H H 1 8.863 . . 1 . . . . . . . . 5041 1 464 . 1 1 48 48 GLU N N 15 120.514 . . 1 . . . . . . . . 5041 1 465 . 1 1 48 48 GLU CA C 13 60.110 . . 1 . . . . . . . . 5041 1 466 . 1 1 48 48 GLU CB C 13 29.411 . . 1 . . . . . . . . 5041 1 467 . 1 1 48 48 GLU HA H 1 3.506 . . 1 . . . . . . . . 5041 1 468 . 1 1 48 48 GLU HB3 H 1 2.104 . . 2 . . . . . . . . 5041 1 469 . 1 1 48 48 GLU HB2 H 1 1.956 . . 2 . . . . . . . . 5041 1 470 . 1 1 49 49 PHE H H 1 7.516 . . 1 . . . . . . . . 5041 1 471 . 1 1 49 49 PHE N N 15 113.223 . . 1 . . . . . . . . 5041 1 472 . 1 1 49 49 PHE CA C 13 57.380 . . 1 . . . . . . . . 5041 1 473 . 1 1 49 49 PHE C C 13 175.228 . . 1 . . . . . . . . 5041 1 474 . 1 1 49 49 PHE CB C 13 37.649 . . 1 . . . . . . . . 5041 1 475 . 1 1 49 49 PHE HB2 H 1 3.091 . . 2 . . . . . . . . 5041 1 476 . 1 1 49 49 PHE HB3 H 1 3.313 . . 2 . . . . . . . . 5041 1 477 . 1 1 49 49 PHE HA H 1 4.526 . . 1 . . . . . . . . 5041 1 478 . 1 1 49 49 PHE HD1 H 1 7.265 . . 1 . . . . . . . . 5041 1 479 . 1 1 50 50 ASP CA C 13 52.683 . . 1 . . . . . . . . 5041 1 480 . 1 1 50 50 ASP C C 13 176.697 . . 1 . . . . . . . . 5041 1 481 . 1 1 50 50 ASP CB C 13 41.490 . . 1 . . . . . . . . 5041 1 482 . 1 1 50 50 ASP H H 1 7.576 . . 1 . . . . . . . . 5041 1 483 . 1 1 50 50 ASP N N 15 121.200 . . 1 . . . . . . . . 5041 1 484 . 1 1 50 50 ASP HB3 H 1 2.680 . . 2 . . . . . . . . 5041 1 485 . 1 1 50 50 ASP HB2 H 1 2.154 . . 2 . . . . . . . . 5041 1 486 . 1 1 50 50 ASP HA H 1 5.043 . . 1 . . . . . . . . 5041 1 487 . 1 1 51 51 MET CA C 13 58.370 . . 1 . . . . . . . . 5041 1 488 . 1 1 51 51 MET C C 13 178.189 . . 1 . . . . . . . . 5041 1 489 . 1 1 51 51 MET CB C 13 31.677 . . 1 . . . . . . . . 5041 1 490 . 1 1 51 51 MET H H 1 7.480 . . 1 . . . . . . . . 5041 1 491 . 1 1 51 51 MET N N 15 119.819 . . 1 . . . . . . . . 5041 1 492 . 1 1 51 51 MET HA H 1 3.842 . . 1 . . . . . . . . 5041 1 493 . 1 1 51 51 MET HB2 H 1 2.160 . . 2 . . . . . . . . 5041 1 494 . 1 1 51 51 MET HB3 H 1 2.282 . . 2 . . . . . . . . 5041 1 495 . 1 1 51 51 MET HG3 H 1 1.955 . . 2 . . . . . . . . 5041 1 496 . 1 1 51 51 MET CG C 13 31.832 . . 1 . . . . . . . . 5041 1 497 . 1 1 51 51 MET HG2 H 1 1.766 . . 2 . . . . . . . . 5041 1 498 . 1 1 52 52 THR CA C 13 64.421 . . 1 . . . . . . . . 5041 1 499 . 1 1 52 52 THR C C 13 174.985 . . 1 . . . . . . . . 5041 1 500 . 1 1 52 52 THR CB C 13 68.428 . . 1 . . . . . . . . 5041 1 501 . 1 1 52 52 THR H H 1 8.207 . . 1 . . . . . . . . 5041 1 502 . 1 1 52 52 THR N N 15 109.865 . . 1 . . . . . . . . 5041 1 503 . 1 1 52 52 THR HA H 1 3.981 . . 1 . . . . . . . . 5041 1 504 . 1 1 52 52 THR HG21 H 1 1.274 . . 1 . . . . . . . . 5041 1 505 . 1 1 52 52 THR HG22 H 1 1.274 . . 1 . . . . . . . . 5041 1 506 . 1 1 52 52 THR HG23 H 1 1.274 . . 1 . . . . . . . . 5041 1 507 . 1 1 52 52 THR HB H 1 4.310 . . 1 . . . . . . . . 5041 1 508 . 1 1 52 52 THR CG2 C 13 21.954 . . 1 . . . . . . . . 5041 1 509 . 1 1 53 53 SER CA C 13 58.875 . . 1 . . . . . . . . 5041 1 510 . 1 1 53 53 SER C C 13 174.264 . . 1 . . . . . . . . 5041 1 511 . 1 1 53 53 SER CB C 13 63.900 . . 1 . . . . . . . . 5041 1 512 . 1 1 53 53 SER H H 1 8.067 . . 1 . . . . . . . . 5041 1 513 . 1 1 53 53 SER N N 15 116.020 . . 1 . . . . . . . . 5041 1 514 . 1 1 53 53 SER HA H 1 4.490 . . 1 . . . . . . . . 5041 1 515 . 1 1 53 53 SER HB2 H 1 3.889 . . 2 . . . . . . . . 5041 1 516 . 1 1 53 53 SER HB3 H 1 3.997 . . 2 . . . . . . . . 5041 1 517 . 1 1 54 54 ALA CA C 13 52.767 . . 1 . . . . . . . . 5041 1 518 . 1 1 54 54 ALA C C 13 177.527 . . 1 . . . . . . . . 5041 1 519 . 1 1 54 54 ALA CB C 13 18.810 . . 1 . . . . . . . . 5041 1 520 . 1 1 54 54 ALA H H 1 7.501 . . 1 . . . . . . . . 5041 1 521 . 1 1 54 54 ALA N N 15 123.903 . . 1 . . . . . . . . 5041 1 522 . 1 1 54 54 ALA HA H 1 4.153 . . 1 . . . . . . . . 5041 1 523 . 1 1 54 54 ALA HB1 H 1 1.436 . . 1 . . . . . . . . 5041 1 524 . 1 1 54 54 ALA HB2 H 1 1.436 . . 1 . . . . . . . . 5041 1 525 . 1 1 54 54 ALA HB3 H 1 1.436 . . 1 . . . . . . . . 5041 1 526 . 1 1 55 55 THR H H 1 9.776 . . 1 . . . . . . . . 5041 1 527 . 1 1 55 55 THR N N 15 113.635 . . 1 . . . . . . . . 5041 1 528 . 1 1 55 55 THR CA C 13 63.020 . . 1 . . . . . . . . 5041 1 529 . 1 1 55 55 THR C C 13 175.847 . . 1 . . . . . . . . 5041 1 530 . 1 1 55 55 THR HB H 1 4.520 . . 1 . . . . . . . . 5041 1 531 . 1 1 55 55 THR CB C 13 68.945 . . 1 . . . . . . . . 5041 1 532 . 1 1 55 55 THR HA H 1 4.321 . . 1 . . . . . . . . 5041 1 533 . 1 1 55 55 THR CG2 C 13 21.249 . . 1 . . . . . . . . 5041 1 534 . 1 1 55 55 THR HG21 H 1 1.435 . . 1 . . . . . . . . 5041 1 535 . 1 1 55 55 THR HG22 H 1 1.435 . . 1 . . . . . . . . 5041 1 536 . 1 1 55 55 THR HG23 H 1 1.435 . . 1 . . . . . . . . 5041 1 537 . 1 1 56 56 HIS CA C 13 55.576 . . 1 . . . . . . . . 5041 1 538 . 1 1 56 56 HIS C C 13 173.403 . . 1 . . . . . . . . 5041 1 539 . 1 1 56 56 HIS CB C 13 34.958 . . 1 . . . . . . . . 5041 1 540 . 1 1 56 56 HIS H H 1 8.142 . . 1 . . . . . . . . 5041 1 541 . 1 1 56 56 HIS N N 15 123.562 . . 1 . . . . . . . . 5041 1 542 . 1 1 56 56 HIS HA H 1 5.467 . . 1 . . . . . . . . 5041 1 543 . 1 1 56 56 HIS HB2 H 1 2.362 . . 2 . . . . . . . . 5041 1 544 . 1 1 56 56 HIS HB3 H 1 2.465 . . 2 . . . . . . . . 5041 1 545 . 1 1 57 57 VAL CA C 13 59.832 . . 1 . . . . . . . . 5041 1 546 . 1 1 57 57 VAL C C 13 172.586 . . 1 . . . . . . . . 5041 1 547 . 1 1 57 57 VAL CB C 13 35.627 . . 1 . . . . . . . . 5041 1 548 . 1 1 57 57 VAL H H 1 8.800 . . 1 . . . . . . . . 5041 1 549 . 1 1 57 57 VAL N N 15 118.246 . . 1 . . . . . . . . 5041 1 550 . 1 1 57 57 VAL HA H 1 4.679 . . 1 . . . . . . . . 5041 1 551 . 1 1 57 57 VAL HB H 1 1.908 . . 1 . . . . . . . . 5041 1 552 . 1 1 57 57 VAL HG11 H 1 0.771 . . 2 . . . . . . . . 5041 1 553 . 1 1 57 57 VAL HG12 H 1 0.771 . . 2 . . . . . . . . 5041 1 554 . 1 1 57 57 VAL HG13 H 1 0.771 . . 2 . . . . . . . . 5041 1 555 . 1 1 57 57 VAL HG21 H 1 0.843 . . 1 . . . . . . . . 5041 1 556 . 1 1 57 57 VAL HG22 H 1 0.843 . . 1 . . . . . . . . 5041 1 557 . 1 1 57 57 VAL HG23 H 1 0.843 . . 1 . . . . . . . . 5041 1 558 . 1 1 57 57 VAL CG1 C 13 21.198 . . 1 . . . . . . . . 5041 1 559 . 1 1 57 57 VAL CG2 C 13 22.000 . . 1 . . . . . . . . 5041 1 560 . 1 1 58 58 LEU H H 1 8.056 . . 1 . . . . . . . . 5041 1 561 . 1 1 58 58 LEU N N 15 127.978 . . 1 . . . . . . . . 5041 1 562 . 1 1 58 58 LEU CA C 13 53.894 . . 1 . . . . . . . . 5041 1 563 . 1 1 58 58 LEU C C 13 176.240 . . 1 . . . . . . . . 5041 1 564 . 1 1 58 58 LEU CB C 13 42.840 . . 1 . . . . . . . . 5041 1 565 . 1 1 58 58 LEU HA H 1 4.954 . . 1 . . . . . . . . 5041 1 566 . 1 1 58 58 LEU HB2 H 1 1.286 . . 2 . . . . . . . . 5041 1 567 . 1 1 58 58 LEU HB3 H 1 1.826 . . 2 . . . . . . . . 5041 1 568 . 1 1 58 58 LEU HG H 1 1.713 . . 1 . . . . . . . . 5041 1 569 . 1 1 58 58 LEU HD11 H 1 0.697 . . 1 . . . . . . . . 5041 1 570 . 1 1 58 58 LEU HD12 H 1 0.697 . . 1 . . . . . . . . 5041 1 571 . 1 1 58 58 LEU HD13 H 1 0.697 . . 1 . . . . . . . . 5041 1 572 . 1 1 58 58 LEU CD1 C 13 26.843 . . 1 . . . . . . . . 5041 1 573 . 1 1 58 58 LEU HD21 H 1 0.807 . . 2 . . . . . . . . 5041 1 574 . 1 1 58 58 LEU HD22 H 1 0.807 . . 2 . . . . . . . . 5041 1 575 . 1 1 58 58 LEU HD23 H 1 0.807 . . 2 . . . . . . . . 5041 1 576 . 1 1 58 58 LEU CD2 C 13 25.737 . . 1 . . . . . . . . 5041 1 577 . 1 1 59 59 GLY H H 1 8.258 . . 1 . . . . . . . . 5041 1 578 . 1 1 59 59 GLY N N 15 111.046 . . 1 . . . . . . . . 5041 1 579 . 1 1 59 59 GLY CA C 13 44.878 . . 1 . . . . . . . . 5041 1 580 . 1 1 59 59 GLY C C 13 173.000 . . 1 . . . . . . . . 5041 1 581 . 1 1 59 59 GLY HA3 H 1 4.194 . . 1 . . . . . . . . 5041 1 582 . 1 1 59 59 GLY HA2 H 1 3.736 . . 1 . . . . . . . . 5041 1 583 . 1 1 60 60 SER H H 1 8.110 . . 1 . . . . . . . . 5041 1 584 . 1 1 60 60 SER CA C 13 58.347 . . 1 . . . . . . . . 5041 1 585 . 1 1 60 60 SER N N 15 113.552 . . 1 . . . . . . . . 5041 1 586 . 1 1 60 60 SER CB C 13 63.714 . . 1 . . . . . . . . 5041 1 587 . 1 1 60 60 SER C C 13 175.621 . . 1 . . . . . . . . 5041 1 588 . 1 1 60 60 SER HA H 1 4.270 . . 1 . . . . . . . . 5041 1 589 . 1 1 60 60 SER HB3 H 1 3.909 . . 2 . . . . . . . . 5041 1 590 . 1 1 60 60 SER HB2 H 1 3.771 . . 1 . . . . . . . . 5041 1 591 . 1 1 61 61 ARG N N 15 123.266 . . 1 . . . . . . . . 5041 1 592 . 1 1 61 61 ARG CA C 13 56.138 . . 1 . . . . . . . . 5041 1 593 . 1 1 61 61 ARG H H 1 8.619 . . 1 . . . . . . . . 5041 1 594 . 1 1 61 61 ARG C C 13 176.470 . . 1 . . . . . . . . 5041 1 595 . 1 1 61 61 ARG CB C 13 30.349 . . 1 . . . . . . . . 5041 1 596 . 1 1 61 61 ARG HA H 1 4.235 . . 1 . . . . . . . . 5041 1 597 . 1 1 61 61 ARG HB2 H 1 1.752 . . 1 . . . . . . . . 5041 1 598 . 1 1 61 61 ARG HB3 H 1 1.835 . . 2 . . . . . . . . 5041 1 599 . 1 1 61 61 ARG HD2 H 1 3.139 . . 2 . . . . . . . . 5041 1 600 . 1 1 61 61 ARG HG2 H 1 1.556 . . 2 . . . . . . . . 5041 1 601 . 1 1 61 61 ARG CD C 13 43.654 . . 1 . . . . . . . . 5041 1 602 . 1 1 61 61 ARG CG C 13 27.167 . . 1 . . . . . . . . 5041 1 603 . 1 1 62 62 ASP CA C 13 56.170 . . 1 . . . . . . . . 5041 1 604 . 1 1 62 62 ASP C C 13 176.870 . . 1 . . . . . . . . 5041 1 605 . 1 1 62 62 ASP H H 1 8.148 . . 1 . . . . . . . . 5041 1 606 . 1 1 62 62 ASP N N 15 119.268 . . 1 . . . . . . . . 5041 1 607 . 1 1 62 62 ASP CB C 13 40.585 . . 1 . . . . . . . . 5041 1 608 . 1 1 62 62 ASP HA H 1 4.227 . . 1 . . . . . . . . 5041 1 609 . 1 1 62 62 ASP HB2 H 1 2.517 . . 2 . . . . . . . . 5041 1 610 . 1 1 62 62 ASP HB3 H 1 2.576 . . 2 . . . . . . . . 5041 1 611 . 1 1 63 63 LYS C C 13 176.720 . . 1 . . . . . . . . 5041 1 612 . 1 1 63 63 LYS CA C 13 56.272 . . 1 . . . . . . . . 5041 1 613 . 1 1 63 63 LYS CB C 13 32.573 . . 1 . . . . . . . . 5041 1 614 . 1 1 63 63 LYS N N 15 116.764 . . 1 . . . . . . . . 5041 1 615 . 1 1 63 63 LYS H H 1 8.035 . . 1 . . . . . . . . 5041 1 616 . 1 1 63 63 LYS HA H 1 4.150 . . 1 . . . . . . . . 5041 1 617 . 1 1 63 63 LYS HB2 H 1 1.635 . . 1 . . . . . . . . 5041 1 618 . 1 1 63 63 LYS HB3 H 1 1.795 . . 1 . . . . . . . . 5041 1 619 . 1 1 63 63 LYS HE2 H 1 2.933 . . 2 . . . . . . . . 5041 1 620 . 1 1 63 63 LYS HG2 H 1 1.332 . . 1 . . . . . . . . 5041 1 621 . 1 1 63 63 LYS CG C 13 25.273 . . 1 . . . . . . . . 5041 1 622 . 1 1 63 63 LYS HG3 H 1 1.408 . . 1 . . . . . . . . 5041 1 623 . 1 1 63 63 LYS CE C 13 41.911 . . 1 . . . . . . . . 5041 1 624 . 1 1 63 63 LYS HD2 H 1 1.579 . . 1 . . . . . . . . 5041 1 625 . 1 1 63 63 LYS CD C 13 28.426 . . 1 . . . . . . . . 5041 1 626 . 1 1 64 64 ASN H H 1 7.679 . . 1 . . . . . . . . 5041 1 627 . 1 1 64 64 ASN N N 15 113.005 . . 1 . . . . . . . . 5041 1 628 . 1 1 64 64 ASN CA C 13 51.110 . . 1 . . . . . . . . 5041 1 629 . 1 1 64 64 ASN HA H 1 4.740 . . 1 . . . . . . . . 5041 1 630 . 1 1 64 64 ASN HB2 H 1 2.475 . . 2 . . . . . . . . 5041 1 631 . 1 1 64 64 ASN HB3 H 1 2.645 . . 2 . . . . . . . . 5041 1 632 . 1 1 64 64 ASN ND2 N 15 120.627 . . 1 . . . . . . . . 5041 1 633 . 1 1 64 64 ASN CB C 13 38.220 . . 1 . . . . . . . . 5041 1 634 . 1 1 64 64 ASN HD21 H 1 8.164 . . 2 . . . . . . . . 5041 1 635 . 1 1 64 64 ASN HD22 H 1 7.194 . . 2 . . . . . . . . 5041 1 636 . 1 1 65 65 PRO CA C 13 64.258 . . 1 . . . . . . . . 5041 1 637 . 1 1 65 65 PRO CB C 13 32.049 . . 1 . . . . . . . . 5041 1 638 . 1 1 65 65 PRO C C 13 176.403 . . 1 . . . . . . . . 5041 1 639 . 1 1 65 65 PRO HA H 1 4.342 . . 1 . . . . . . . . 5041 1 640 . 1 1 65 65 PRO HB3 H 1 2.286 . . 2 . . . . . . . . 5041 1 641 . 1 1 65 65 PRO HB2 H 1 1.938 . . 2 . . . . . . . . 5041 1 642 . 1 1 65 65 PRO HD2 H 1 3.483 . . 2 . . . . . . . . 5041 1 643 . 1 1 65 65 PRO HD3 H 1 3.715 . . 1 . . . . . . . . 5041 1 644 . 1 1 65 65 PRO CD C 13 50.070 . . 1 . . . . . . . . 5041 1 645 . 1 1 65 65 PRO HG2 H 1 1.956 . . 2 . . . . . . . . 5041 1 646 . 1 1 65 65 PRO CG C 13 27.160 . . 1 . . . . . . . . 5041 1 647 . 1 1 66 66 ALA H H 1 7.719 . . 1 . . . . . . . . 5041 1 648 . 1 1 66 66 ALA N N 15 118.314 . . 1 . . . . . . . . 5041 1 649 . 1 1 66 66 ALA CA C 13 52.060 . . 1 . . . . . . . . 5041 1 650 . 1 1 66 66 ALA HA H 1 4.272 . . 1 . . . . . . . . 5041 1 651 . 1 1 66 66 ALA HB1 H 1 1.383 . . 1 . . . . . . . . 5041 1 652 . 1 1 66 66 ALA HB2 H 1 1.383 . . 1 . . . . . . . . 5041 1 653 . 1 1 66 66 ALA HB3 H 1 1.383 . . 1 . . . . . . . . 5041 1 654 . 1 1 66 66 ALA CB C 13 19.074 . . 1 . . . . . . . . 5041 1 655 . 1 1 67 67 ALA H H 1 7.238 . . 1 . . . . . . . . 5041 1 656 . 1 1 67 67 ALA N N 15 120.744 . . 1 . . . . . . . . 5041 1 657 . 1 1 67 67 ALA CA C 13 51.118 . . 1 . . . . . . . . 5041 1 658 . 1 1 67 67 ALA CB C 13 20.345 . . 1 . . . . . . . . 5041 1 659 . 1 1 67 67 ALA HA H 1 4.004 . . 1 . . . . . . . . 5041 1 660 . 1 1 67 67 ALA HB1 H 1 1.006 . . 1 . . . . . . . . 5041 1 661 . 1 1 67 67 ALA HB2 H 1 1.006 . . 1 . . . . . . . . 5041 1 662 . 1 1 67 67 ALA HB3 H 1 1.006 . . 1 . . . . . . . . 5041 1 663 . 1 1 68 68 GLN CA C 13 54.418 . . 1 . . . . . . . . 5041 1 664 . 1 1 68 68 GLN N N 15 118.605 . . 1 . . . . . . . . 5041 1 665 . 1 1 68 68 GLN H H 1 7.802 . . 1 . . . . . . . . 5041 1 666 . 1 1 68 68 GLN C C 13 175.091 . . 1 . . . . . . . . 5041 1 667 . 1 1 68 68 GLN CB C 13 29.256 . . 1 . . . . . . . . 5041 1 668 . 1 1 68 68 GLN HA H 1 4.078 . . 1 . . . . . . . . 5041 1 669 . 1 1 68 68 GLN HB2 H 1 1.458 . . 2 . . . . . . . . 5041 1 670 . 1 1 68 68 GLN HG2 H 1 1.856 . . 2 . . . . . . . . 5041 1 671 . 1 1 68 68 GLN CG C 13 33.708 . . 1 . . . . . . . . 5041 1 672 . 1 1 68 68 GLN HG3 H 1 1.970 . . 2 . . . . . . . . 5041 1 673 . 1 1 69 69 GLN H H 1 8.715 . . 1 . . . . . . . . 5041 1 674 . 1 1 69 69 GLN N N 15 127.988 . . 1 . . . . . . . . 5041 1 675 . 1 1 69 69 GLN CA C 13 55.618 . . 1 . . . . . . . . 5041 1 676 . 1 1 69 69 GLN CB C 13 29.304 . . 1 . . . . . . . . 5041 1 677 . 1 1 69 69 GLN HA H 1 4.885 . . 1 . . . . . . . . 5041 1 678 . 1 1 69 69 GLN HB3 H 1 1.965 . . 2 . . . . . . . . 5041 1 679 . 1 1 69 69 GLN HB2 H 1 1.748 . . 2 . . . . . . . . 5041 1 680 . 1 1 69 69 GLN HG2 H 1 2.208 . . 2 . . . . . . . . 5041 1 681 . 1 1 69 69 GLN CG C 13 33.857 . . 1 . . . . . . . . 5041 1 682 . 1 1 69 69 GLN HG3 H 1 2.359 . . 2 . . . . . . . . 5041 1 683 . 1 1 70 70 VAL HB H 1 2.200 . . 1 . . . . . . . . 5041 1 684 . 1 1 70 70 VAL HG11 H 1 -0.185 . . 2 . . . . . . . . 5041 1 685 . 1 1 70 70 VAL HG12 H 1 -0.185 . . 2 . . . . . . . . 5041 1 686 . 1 1 70 70 VAL HG13 H 1 -0.185 . . 2 . . . . . . . . 5041 1 687 . 1 1 70 70 VAL CG1 C 13 21.946 . . 1 . . . . . . . . 5041 1 688 . 1 1 70 70 VAL H H 1 8.605 . . 1 . . . . . . . . 5041 1 689 . 1 1 70 70 VAL CA C 13 59.002 . . 1 . . . . . . . . 5041 1 690 . 1 1 70 70 VAL N N 15 119.045 . . 1 . . . . . . . . 5041 1 691 . 1 1 70 70 VAL CB C 13 35.887 . . 1 . . . . . . . . 5041 1 692 . 1 1 70 70 VAL HA H 1 4.742 . . 1 . . . . . . . . 5041 1 693 . 1 1 70 70 VAL HG21 H 1 0.452 . . 2 . . . . . . . . 5041 1 694 . 1 1 70 70 VAL HG22 H 1 0.452 . . 2 . . . . . . . . 5041 1 695 . 1 1 70 70 VAL HG23 H 1 0.452 . . 2 . . . . . . . . 5041 1 696 . 1 1 70 70 VAL CG2 C 13 17.218 . . 1 . . . . . . . . 5041 1 697 . 1 1 71 71 SER H H 1 9.443 . . 1 . . . . . . . . 5041 1 698 . 1 1 71 71 SER CA C 13 56.373 . . 1 . . . . . . . . 5041 1 699 . 1 1 71 71 SER N N 15 119.149 . . 1 . . . . . . . . 5041 1 700 . 1 1 71 71 SER HA H 1 5.172 . . 1 . . . . . . . . 5041 1 701 . 1 1 71 71 SER HB2 H 1 4.033 . . 2 . . . . . . . . 5041 1 702 . 1 1 71 71 SER CB C 13 24.600 . . 1 . . . . . . . . 5041 1 703 . 1 1 71 71 SER HB3 H 1 4.453 . . 2 . . . . . . . . 5041 1 704 . 1 1 72 72 PRO CA C 13 26.447 . . 1 . . . . . . . . 5041 1 705 . 1 1 72 72 PRO C C 13 176.796 . . 1 . . . . . . . . 5041 1 706 . 1 1 72 72 PRO HA H 1 3.960 . . 1 . . . . . . . . 5041 1 707 . 1 1 72 72 PRO HB3 H 1 2.610 . . 2 . . . . . . . . 5041 1 708 . 1 1 72 72 PRO CB C 13 32.200 . . 1 . . . . . . . . 5041 1 709 . 1 1 72 72 PRO HB2 H 1 2.166 . . 2 . . . . . . . . 5041 1 710 . 1 1 72 72 PRO HG3 H 1 2.408 . . 2 . . . . . . . . 5041 1 711 . 1 1 72 72 PRO CG C 13 28.618 . . 1 . . . . . . . . 5041 1 712 . 1 1 72 72 PRO HG2 H 1 1.821 . . 2 . . . . . . . . 5041 1 713 . 1 1 73 73 GLU CA C 13 59.218 . . 1 . . . . . . . . 5041 1 714 . 1 1 73 73 GLU C C 13 178.161 . . 1 . . . . . . . . 5041 1 715 . 1 1 73 73 GLU N N 15 112.001 . . 1 . . . . . . . . 5041 1 716 . 1 1 73 73 GLU H H 1 7.943 . . 1 . . . . . . . . 5041 1 717 . 1 1 73 73 GLU HA H 1 4.248 . . 1 . . . . . . . . 5041 1 718 . 1 1 73 73 GLU HB2 H 1 1.984 . . 2 . . . . . . . . 5041 1 719 . 1 1 73 73 GLU HB3 H 1 2.207 . . 2 . . . . . . . . 5041 1 720 . 1 1 73 73 GLU HG2 H 1 2.407 . . 2 . . . . . . . . 5041 1 721 . 1 1 73 73 GLU HG3 H 1 2.531 . . 2 . . . . . . . . 5041 1 722 . 1 1 73 73 GLU CB C 13 29.041 . . 1 . . . . . . . . 5041 1 723 . 1 1 73 73 GLU CG C 13 36.512 . . 1 . . . . . . . . 5041 1 724 . 1 1 74 74 TRP CA C 13 62.526 . . 1 . . . . . . . . 5041 1 725 . 1 1 74 74 TRP CB C 13 27.146 . . 1 . . . . . . . . 5041 1 726 . 1 1 74 74 TRP H H 1 8.106 . . 1 . . . . . . . . 5041 1 727 . 1 1 74 74 TRP N N 15 120.587 . . 1 . . . . . . . . 5041 1 728 . 1 1 74 74 TRP C C 13 178.279 . . 1 . . . . . . . . 5041 1 729 . 1 1 75 75 ILE CA C 13 64.475 . . 1 . . . . . . . . 5041 1 730 . 1 1 75 75 ILE C C 13 177.780 . . 1 . . . . . . . . 5041 1 731 . 1 1 75 75 ILE N N 15 117.700 . . 1 . . . . . . . . 5041 1 732 . 1 1 75 75 ILE H H 1 7.117 . . 1 . . . . . . . . 5041 1 733 . 1 1 75 75 ILE HA H 1 3.312 . . 1 . . . . . . . . 5041 1 734 . 1 1 75 75 ILE HD11 H 1 0.421 . . 1 . . . . . . . . 5041 1 735 . 1 1 75 75 ILE HD12 H 1 0.421 . . 1 . . . . . . . . 5041 1 736 . 1 1 75 75 ILE HD13 H 1 0.421 . . 1 . . . . . . . . 5041 1 737 . 1 1 75 75 ILE HG12 H 1 0.980 . . 2 . . . . . . . . 5041 1 738 . 1 1 75 75 ILE HG13 H 1 1.461 . . 2 . . . . . . . . 5041 1 739 . 1 1 75 75 ILE HB H 1 1.578 . . 1 . . . . . . . . 5041 1 740 . 1 1 75 75 ILE HG21 H 1 0.146 . . 1 . . . . . . . . 5041 1 741 . 1 1 75 75 ILE HG22 H 1 0.146 . . 1 . . . . . . . . 5041 1 742 . 1 1 75 75 ILE HG23 H 1 0.146 . . 1 . . . . . . . . 5041 1 743 . 1 1 75 75 ILE CG2 C 13 55.407 . . 1 . . . . . . . . 5041 1 744 . 1 1 75 75 ILE CG1 C 13 28.993 . . 1 . . . . . . . . 5041 1 745 . 1 1 75 75 ILE CD1 C 13 52.052 . . 1 . . . . . . . . 5041 1 746 . 1 1 75 75 ILE CB C 13 36.164 . . 1 . . . . . . . . 5041 1 747 . 1 1 76 76 TRP CA C 13 58.570 . . 1 . . . . . . . . 5041 1 748 . 1 1 76 76 TRP H H 1 6.838 . . 1 . . . . . . . . 5041 1 749 . 1 1 76 76 TRP N N 15 115.800 . . 1 . . . . . . . . 5041 1 750 . 1 1 76 76 TRP HB3 H 1 3.372 . . 2 . . . . . . . . 5041 1 751 . 1 1 76 76 TRP CB C 13 29.715 . . 1 . . . . . . . . 5041 1 752 . 1 1 76 76 TRP HB2 H 1 2.997 . . 2 . . . . . . . . 5041 1 753 . 1 1 76 76 TRP HA H 1 4.711 . . 1 . . . . . . . . 5041 1 754 . 1 1 77 77 ALA CA C 13 55.294 . . 1 . . . . . . . . 5041 1 755 . 1 1 77 77 ALA C C 13 180.067 . . 1 . . . . . . . . 5041 1 756 . 1 1 77 77 ALA CB C 13 18.948 . . 1 . . . . . . . . 5041 1 757 . 1 1 77 77 ALA H H 1 8.778 . . 1 . . . . . . . . 5041 1 758 . 1 1 77 77 ALA N N 15 122.893 . . 1 . . . . . . . . 5041 1 759 . 1 1 77 77 ALA HB1 H 1 1.480 . . 1 . . . . . . . . 5041 1 760 . 1 1 77 77 ALA HB2 H 1 1.480 . . 1 . . . . . . . . 5041 1 761 . 1 1 77 77 ALA HB3 H 1 1.480 . . 1 . . . . . . . . 5041 1 762 . 1 1 77 77 ALA HA H 1 4.072 . . 1 . . . . . . . . 5041 1 763 . 1 1 78 78 CYS H H 1 7.930 . . 1 . . . . . . . . 5041 1 764 . 1 1 78 78 CYS N N 15 115.576 . . 1 . . . . . . . . 5041 1 765 . 1 1 78 78 CYS CA C 13 41.910 . . 1 . . . . . . . . 5041 1 766 . 1 1 78 78 CYS C C 13 177.093 . . 1 . . . . . . . . 5041 1 767 . 1 1 78 78 CYS HA H 1 4.391 . . 1 . . . . . . . . 5041 1 768 . 1 1 78 78 CYS HB2 H 1 2.693 . . 2 . . . . . . . . 5041 1 769 . 1 1 78 78 CYS CB C 13 27.502 . . 1 . . . . . . . . 5041 1 770 . 1 1 79 79 ILE H H 1 7.386 . . 1 . . . . . . . . 5041 1 771 . 1 1 79 79 ILE N N 15 117.949 . . 1 . . . . . . . . 5041 1 772 . 1 1 79 79 ILE CA C 13 65.826 . . 1 . . . . . . . . 5041 1 773 . 1 1 79 79 ILE C C 13 178.188 . . 1 . . . . . . . . 5041 1 774 . 1 1 79 79 ILE HA H 1 3.207 . . 1 . . . . . . . . 5041 1 775 . 1 1 79 79 ILE HB H 1 1.918 . . 1 . . . . . . . . 5041 1 776 . 1 1 79 79 ILE CB C 13 38.013 . . 1 . . . . . . . . 5041 1 777 . 1 1 79 79 ILE HG21 H 1 0.759 . . 1 . . . . . . . . 5041 1 778 . 1 1 79 79 ILE HG22 H 1 0.759 . . 1 . . . . . . . . 5041 1 779 . 1 1 79 79 ILE HG23 H 1 0.759 . . 1 . . . . . . . . 5041 1 780 . 1 1 79 79 ILE HD11 H 1 0.983 . . 1 . . . . . . . . 5041 1 781 . 1 1 79 79 ILE HD12 H 1 0.983 . . 1 . . . . . . . . 5041 1 782 . 1 1 79 79 ILE HD13 H 1 0.983 . . 1 . . . . . . . . 5041 1 783 . 1 1 79 79 ILE CD1 C 13 55.551 . . 1 . . . . . . . . 5041 1 784 . 1 1 79 79 ILE CG2 C 13 57.156 . . 1 . . . . . . . . 5041 1 785 . 1 1 80 80 ARG H H 1 8.430 . . 1 . . . . . . . . 5041 1 786 . 1 1 80 80 ARG N N 15 119.602 . . 1 . . . . . . . . 5041 1 787 . 1 1 80 80 ARG CA C 13 59.838 . . 1 . . . . . . . . 5041 1 788 . 1 1 80 80 ARG C C 13 178.539 . . 1 . . . . . . . . 5041 1 789 . 1 1 80 80 ARG CB C 13 30.701 . . 1 . . . . . . . . 5041 1 790 . 1 1 80 80 ARG HA H 1 3.967 . . 1 . . . . . . . . 5041 1 791 . 1 1 80 80 ARG HG2 H 1 1.547 . . 2 . . . . . . . . 5041 1 792 . 1 1 80 80 ARG HD2 H 1 3.240 . . 2 . . . . . . . . 5041 1 793 . 1 1 80 80 ARG HB3 H 1 1.973 . . 2 . . . . . . . . 5041 1 794 . 1 1 80 80 ARG HB2 H 1 1.850 . . 2 . . . . . . . . 5041 1 795 . 1 1 80 80 ARG CD C 13 43.454 . . 1 . . . . . . . . 5041 1 796 . 1 1 80 80 ARG CG C 13 28.242 . . 1 . . . . . . . . 5041 1 797 . 1 1 80 80 ARG HG3 H 1 1.815 . . 2 . . . . . . . . 5041 1 798 . 1 1 81 81 LYS H H 1 7.785 . . 1 . . . . . . . . 5041 1 799 . 1 1 81 81 LYS N N 15 115.483 . . 1 . . . . . . . . 5041 1 800 . 1 1 81 81 LYS CA C 13 55.287 . . 1 . . . . . . . . 5041 1 801 . 1 1 81 81 LYS C C 13 175.065 . . 1 . . . . . . . . 5041 1 802 . 1 1 81 81 LYS CB C 13 31.999 . . 1 . . . . . . . . 5041 1 803 . 1 1 81 81 LYS HB2 H 1 1.685 . . 1 . . . . . . . . 5041 1 804 . 1 1 81 81 LYS HB3 H 1 1.777 . . 1 . . . . . . . . 5041 1 805 . 1 1 81 81 LYS HA H 1 4.103 . . 1 . . . . . . . . 5041 1 806 . 1 1 81 81 LYS HG2 H 1 1.414 . . 1 . . . . . . . . 5041 1 807 . 1 1 81 81 LYS CG C 13 25.510 . . 1 . . . . . . . . 5041 1 808 . 1 1 81 81 LYS HG3 H 1 1.486 . . 2 . . . . . . . . 5041 1 809 . 1 1 81 81 LYS HE2 H 1 2.915 . . 2 . . . . . . . . 5041 1 810 . 1 1 82 82 ARG CA C 13 56.750 . . 1 . . . . . . . . 5041 1 811 . 1 1 82 82 ARG C C 13 174.117 . . 1 . . . . . . . . 5041 1 812 . 1 1 82 82 ARG H H 1 7.788 . . 1 . . . . . . . . 5041 1 813 . 1 1 82 82 ARG N N 15 115.832 . . 1 . . . . . . . . 5041 1 814 . 1 1 82 82 ARG HA H 1 3.299 . . 1 . . . . . . . . 5041 1 815 . 1 1 82 82 ARG HG2 H 1 1.335 . . 2 . . . . . . . . 5041 1 816 . 1 1 82 82 ARG HD2 H 1 3.104 . . 2 . . . . . . . . 5041 1 817 . 1 1 82 82 ARG CG C 13 27.622 . . 1 . . . . . . . . 5041 1 818 . 1 1 82 82 ARG HG3 H 1 1.485 . . 2 . . . . . . . . 5041 1 819 . 1 1 82 82 ARG CD C 13 43.608 . . 1 . . . . . . . . 5041 1 820 . 1 1 83 83 ARG CA C 13 54.406 . . 1 . . . . . . . . 5041 1 821 . 1 1 83 83 ARG CB C 13 31.334 . . 1 . . . . . . . . 5041 1 822 . 1 1 83 83 ARG H H 1 8.113 . . 1 . . . . . . . . 5041 1 823 . 1 1 83 83 ARG N N 15 114.170 . . 1 . . . . . . . . 5041 1 824 . 1 1 83 83 ARG HA H 1 4.307 . . 1 . . . . . . . . 5041 1 825 . 1 1 83 83 ARG HB2 H 1 1.594 . . 2 . . . . . . . . 5041 1 826 . 1 1 83 83 ARG HD2 H 1 3.066 . . 2 . . . . . . . . 5041 1 827 . 1 1 83 83 ARG HB3 H 1 1.898 . . 2 . . . . . . . . 5041 1 828 . 1 1 83 83 ARG HG2 H 1 1.049 . . 2 . . . . . . . . 5041 1 829 . 1 1 83 83 ARG CG C 13 25.368 . . 1 . . . . . . . . 5041 1 830 . 1 1 83 83 ARG HG3 H 1 1.269 . . 2 . . . . . . . . 5041 1 831 . 1 1 83 83 ARG CD C 13 43.329 . . 1 . . . . . . . . 5041 1 832 . 1 1 84 84 LEU CA C 13 55.109 . . 1 . . . . . . . . 5041 1 833 . 1 1 84 84 LEU C C 13 177.741 . . 1 . . . . . . . . 5041 1 834 . 1 1 84 84 LEU CB C 13 40.826 . . 1 . . . . . . . . 5041 1 835 . 1 1 84 84 LEU H H 1 8.070 . . 1 . . . . . . . . 5041 1 836 . 1 1 84 84 LEU N N 15 116.217 . . 1 . . . . . . . . 5041 1 837 . 1 1 84 84 LEU HA H 1 4.150 . . 1 . . . . . . . . 5041 1 838 . 1 1 84 84 LEU HB3 H 1 1.744 . . 1 . . . . . . . . 5041 1 839 . 1 1 84 84 LEU HB2 H 1 1.615 . . 1 . . . . . . . . 5041 1 840 . 1 1 84 84 LEU HD11 H 1 0.823 . . 1 . . . . . . . . 5041 1 841 . 1 1 84 84 LEU HD12 H 1 0.823 . . 1 . . . . . . . . 5041 1 842 . 1 1 84 84 LEU HD13 H 1 0.823 . . 1 . . . . . . . . 5041 1 843 . 1 1 84 84 LEU HD21 H 1 1.019 . . 2 . . . . . . . . 5041 1 844 . 1 1 84 84 LEU HD22 H 1 1.019 . . 2 . . . . . . . . 5041 1 845 . 1 1 84 84 LEU HD23 H 1 1.019 . . 2 . . . . . . . . 5041 1 846 . 1 1 84 84 LEU CD1 C 13 25.352 . . 1 . . . . . . . . 5041 1 847 . 1 1 84 84 LEU CD2 C 13 26.445 . . 1 . . . . . . . . 5041 1 848 . 1 1 85 85 VAL CA C 13 59.217 . . 1 . . . . . . . . 5041 1 849 . 1 1 85 85 VAL C C 13 176.533 . . 1 . . . . . . . . 5041 1 850 . 1 1 85 85 VAL H H 1 7.165 . . 1 . . . . . . . . 5041 1 851 . 1 1 85 85 VAL N N 15 119.426 . . 1 . . . . . . . . 5041 1 852 . 1 1 85 85 VAL HA H 1 4.622 . . 1 . . . . . . . . 5041 1 853 . 1 1 85 85 VAL HB H 1 2.470 . . 1 . . . . . . . . 5041 1 854 . 1 1 85 85 VAL HG11 H 1 0.854 . . 2 . . . . . . . . 5041 1 855 . 1 1 85 85 VAL HG12 H 1 0.854 . . 2 . . . . . . . . 5041 1 856 . 1 1 85 85 VAL HG13 H 1 0.854 . . 2 . . . . . . . . 5041 1 857 . 1 1 85 85 VAL CB C 13 34.121 . . 1 . . . . . . . . 5041 1 858 . 1 1 85 85 VAL HG21 H 1 0.980 . . 2 . . . . . . . . 5041 1 859 . 1 1 85 85 VAL HG22 H 1 0.980 . . 2 . . . . . . . . 5041 1 860 . 1 1 85 85 VAL HG23 H 1 0.980 . . 2 . . . . . . . . 5041 1 861 . 1 1 85 85 VAL CG1 C 13 21.945 . . 1 . . . . . . . . 5041 1 862 . 1 1 85 85 VAL CG2 C 13 19.138 . . 1 . . . . . . . . 5041 1 863 . 1 1 86 86 ALA H H 1 8.633 . . 1 . . . . . . . . 5041 1 864 . 1 1 86 86 ALA N N 15 126.823 . . 1 . . . . . . . . 5041 1 865 . 1 1 86 86 ALA CA C 13 51.407 . . 1 . . . . . . . . 5041 1 866 . 1 1 86 86 ALA HA H 1 4.579 . . 1 . . . . . . . . 5041 1 867 . 1 1 86 86 ALA HB1 H 1 1.451 . . 1 . . . . . . . . 5041 1 868 . 1 1 86 86 ALA HB2 H 1 1.451 . . 1 . . . . . . . . 5041 1 869 . 1 1 86 86 ALA HB3 H 1 1.451 . . 1 . . . . . . . . 5041 1 870 . 1 1 86 86 ALA CB C 13 16.639 . . 1 . . . . . . . . 5041 1 871 . 1 1 87 87 PRO CA C 13 64.100 . . 1 . . . . . . . . 5041 1 872 . 1 1 87 87 PRO C C 13 174.615 . . 1 . . . . . . . . 5041 1 873 . 1 1 87 87 PRO CB C 13 32.312 . . 1 . . . . . . . . 5041 1 874 . 1 1 87 87 PRO HA H 1 3.710 . . 1 . . . . . . . . 5041 1 875 . 1 1 87 87 PRO HB2 H 1 1.778 . . 2 . . . . . . . . 5041 1 876 . 1 1 87 87 PRO HB3 H 1 1.820 . . 2 . . . . . . . . 5041 1 877 . 1 1 87 87 PRO HD2 H 1 3.636 . . 2 . . . . . . . . 5041 1 878 . 1 1 87 87 PRO HD3 H 1 4.006 . . 1 . . . . . . . . 5041 1 879 . 1 1 87 87 PRO CD C 13 49.914 . . 1 . . . . . . . . 5041 1 880 . 1 1 88 88 CYS H H 1 7.341 . . 1 . . . . . . . . 5041 1 881 . 1 1 88 88 CYS N N 15 123.764 . . 1 . . . . . . . . 5041 1 882 . 1 1 88 88 CYS CA C 13 57.826 . . 1 . . . . . . . . 5041 1 883 . 1 1 88 88 CYS CB C 13 29.033 . . 1 . . . . . . . . 5041 1 884 . 1 1 88 88 CYS HB2 H 1 3.134 . . 2 . . . . . . . . 5041 1 885 . 1 1 88 88 CYS HA H 1 4.451 . . 1 . . . . . . . . 5041 1 stop_ save_