data_15634 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15634 _Entry.Title ; Solution Structure of Putative Ferrous Iron Transport Protein C (FeoC) of Klebsiella pneumoniae ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-01-23 _Entry.Accession_date 2008-01-23 _Entry.Last_release_date 2012-07-19 _Entry.Original_release_date 2012-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kuo-Wei Hung . . . 15634 2 Yi-Chao Lin . . . 15634 3 Jia-Hui Chen . . . 15634 4 Tai-Huang Huang . . . 15634 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15634 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID FeoC . 15634 'Ferrous iron transport protein C' . 15634 'Klebsiella pneumoniae' . 15634 NMR . 15634 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15634 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 322 15634 '15N chemical shifts' 77 15634 '1H chemical shifts' 518 15634 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 . . 2012-07-19 2008-01-23 original author . 15634 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K02 'BMRB Entry Tracking System' 15634 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15634 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22580893 _Citation.Full_citation . _Citation.Title 'NMR structure note: the ferrous iron transport protein C (FeoC) from Klebsiella pneumoniae' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 53 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 161 _Citation.Page_last 165 _Citation.Year 2012 _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 Kuo-Wei Hung . . . 15634 1 2 Tzu-hsuan Juan . . . 15634 1 3 Yen-lan Hsu . . . 15634 1 4 Tai-Huang Huang . . . 15634 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15634 _Assembly.ID 1 _Assembly.Name FeoC_monomer _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 FeoC_monomer 1 $FeoC A . yes native no no . . . 15634 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FeoC _Entity.Sf_category entity _Entity.Sf_framecode FeoC _Entity.Entry_ID 15634 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FeoC _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASLMEVRDMLALQGRMEAK QLSARLQTPQPLIDAMLERM EAMGKVVRISETSEGCLSGS CKSCPEGKAACRQEWWALRL EHHHHHH ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2K02 . "Solution Structure Of Putative Ferrous Iron Transport Protein C (Feoc) Of Klebsiella Pneumoniae" . . . . . 100.00 87 100.00 100.00 1.08e-54 . . . . 15634 1 2 no PDB 4AWX . "Moonlighting Functions Of Feoc In The Regulation Of Ferrous Iron Transport In Feo" . . . . . 91.95 84 100.00 100.00 1.74e-48 . . . . 15634 1 3 no DBJ BAH65555 . "putative transcriptional regulator [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 4 no EMBL CCI74918 . "feoC [Klebsiella pneumoniae subsp. rhinoscleromatis SB3432]" . . . . . 90.80 79 98.73 100.00 1.62e-47 . . . . 15634 1 5 no EMBL CCM84295 . "FIG00731791: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST258-K26BO]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 6 no EMBL CCM86612 . "FIG00731791: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST258-K28BO]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 7 no EMBL CCM95893 . "FIG00731791: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST512-K30BO]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 8 no EMBL CCN31899 . "conserved hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae Ecl8]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 9 no GB ABR79167 . "putative transcriptional regulator [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" . . . . . 86.21 75 100.00 100.00 2.19e-45 . . . . 15634 1 10 no GB ACI11375 . "conserved hypothetical protein [Klebsiella pneumoniae 342]" . . . . . 90.80 79 97.47 100.00 1.43e-46 . . . . 15634 1 11 no GB ADC56252 . "Protein of unknown function DUF1920 [Klebsiella variicola At-22]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 12 no GB AEK00265 . "ferrous iron transport protein FeoC [Klebsiella pneumoniae KCTC 2242]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 13 no GB AEW63630 . "Putative Ferrous Iron Transport Protein C (Feoc) [Klebsiella pneumoniae subsp. pneumoniae HS11286]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 14 no REF WP_002920509 . "MULTISPECIES: ferrous iron transporter C [Enterobacteriaceae]" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 15 no REF WP_004174022 . "iron transporter [Klebsiella pneumoniae]" . . . . . 90.80 79 98.73 98.73 9.16e-47 . . . . 15634 1 16 no REF WP_004202151 . "MULTISPECIES: ferrous iron transporter C [Enterobacteriaceae]" . . . . . 90.80 79 97.47 100.00 1.43e-46 . . . . 15634 1 17 no REF WP_004889448 . "ferrous iron transporter FeoC [Klebsiella pneumoniae]" . . . . . 90.80 79 98.73 98.73 7.21e-47 . . . . 15634 1 18 no REF WP_009486058 . "iron transporter [Klebsiella pneumoniae]" . . . . . 86.21 75 100.00 100.00 2.19e-45 . . . . 15634 1 19 no SP A6TF33 . "RecName: Full=Ferrous iron transport protein C" . . . . . 90.80 79 100.00 100.00 5.47e-48 . . . . 15634 1 20 no SP B5XTS6 . "RecName: Full=Ferrous iron transport protein C" . . . . . 90.80 79 97.47 100.00 1.43e-46 . . . . 15634 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 . MET . 15634 1 2 . ALA . 15634 1 3 . SER . 15634 1 4 . LEU . 15634 1 5 . MET . 15634 1 6 . GLU . 15634 1 7 . VAL . 15634 1 8 . ARG . 15634 1 9 . ASP . 15634 1 10 . MET . 15634 1 11 . LEU . 15634 1 12 . ALA . 15634 1 13 . LEU . 15634 1 14 . GLN . 15634 1 15 . GLY . 15634 1 16 . ARG . 15634 1 17 . MET . 15634 1 18 . GLU . 15634 1 19 . ALA . 15634 1 20 . LYS . 15634 1 21 . GLN . 15634 1 22 . LEU . 15634 1 23 . SER . 15634 1 24 . ALA . 15634 1 25 . ARG . 15634 1 26 . LEU . 15634 1 27 . GLN . 15634 1 28 . THR . 15634 1 29 . PRO . 15634 1 30 . GLN . 15634 1 31 . PRO . 15634 1 32 . LEU . 15634 1 33 . ILE . 15634 1 34 . ASP . 15634 1 35 . ALA . 15634 1 36 . MET . 15634 1 37 . LEU . 15634 1 38 . GLU . 15634 1 39 . ARG . 15634 1 40 . MET . 15634 1 41 . GLU . 15634 1 42 . ALA . 15634 1 43 . MET . 15634 1 44 . GLY . 15634 1 45 . LYS . 15634 1 46 . VAL . 15634 1 47 . VAL . 15634 1 48 . ARG . 15634 1 49 . ILE . 15634 1 50 . SER . 15634 1 51 . GLU . 15634 1 52 . THR . 15634 1 53 . SER . 15634 1 54 . GLU . 15634 1 55 . GLY . 15634 1 56 . CYS . 15634 1 57 . LEU . 15634 1 58 . SER . 15634 1 59 . GLY . 15634 1 60 . SER . 15634 1 61 . CYS . 15634 1 62 . LYS . 15634 1 63 . SER . 15634 1 64 . CYS . 15634 1 65 . PRO . 15634 1 66 . GLU . 15634 1 67 . GLY . 15634 1 68 . LYS . 15634 1 69 . ALA . 15634 1 70 . ALA . 15634 1 71 . CYS . 15634 1 72 . ARG . 15634 1 73 . GLN . 15634 1 74 . GLU . 15634 1 75 . TRP . 15634 1 76 . TRP . 15634 1 77 . ALA . 15634 1 78 . LEU . 15634 1 79 . ARG . 15634 1 80 . LEU . 15634 1 81 . GLU . 15634 1 82 . HIS . 15634 1 83 . HIS . 15634 1 84 . HIS . 15634 1 85 . HIS . 15634 1 86 . HIS . 15634 1 87 . HIS . 15634 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15634 1 . ALA 2 2 15634 1 . SER 3 3 15634 1 . LEU 4 4 15634 1 . MET 5 5 15634 1 . GLU 6 6 15634 1 . VAL 7 7 15634 1 . ARG 8 8 15634 1 . ASP 9 9 15634 1 . MET 10 10 15634 1 . LEU 11 11 15634 1 . ALA 12 12 15634 1 . LEU 13 13 15634 1 . GLN 14 14 15634 1 . GLY 15 15 15634 1 . ARG 16 16 15634 1 . MET 17 17 15634 1 . GLU 18 18 15634 1 . ALA 19 19 15634 1 . LYS 20 20 15634 1 . GLN 21 21 15634 1 . LEU 22 22 15634 1 . SER 23 23 15634 1 . ALA 24 24 15634 1 . ARG 25 25 15634 1 . LEU 26 26 15634 1 . GLN 27 27 15634 1 . THR 28 28 15634 1 . PRO 29 29 15634 1 . GLN 30 30 15634 1 . PRO 31 31 15634 1 . LEU 32 32 15634 1 . ILE 33 33 15634 1 . ASP 34 34 15634 1 . ALA 35 35 15634 1 . MET 36 36 15634 1 . LEU 37 37 15634 1 . GLU 38 38 15634 1 . ARG 39 39 15634 1 . MET 40 40 15634 1 . GLU 41 41 15634 1 . ALA 42 42 15634 1 . MET 43 43 15634 1 . GLY 44 44 15634 1 . LYS 45 45 15634 1 . VAL 46 46 15634 1 . VAL 47 47 15634 1 . ARG 48 48 15634 1 . ILE 49 49 15634 1 . SER 50 50 15634 1 . GLU 51 51 15634 1 . THR 52 52 15634 1 . SER 53 53 15634 1 . GLU 54 54 15634 1 . GLY 55 55 15634 1 . CYS 56 56 15634 1 . LEU 57 57 15634 1 . SER 58 58 15634 1 . GLY 59 59 15634 1 . SER 60 60 15634 1 . CYS 61 61 15634 1 . LYS 62 62 15634 1 . SER 63 63 15634 1 . CYS 64 64 15634 1 . PRO 65 65 15634 1 . GLU 66 66 15634 1 . GLY 67 67 15634 1 . LYS 68 68 15634 1 . ALA 69 69 15634 1 . ALA 70 70 15634 1 . CYS 71 71 15634 1 . ARG 72 72 15634 1 . GLN 73 73 15634 1 . GLU 74 74 15634 1 . TRP 75 75 15634 1 . TRP 76 76 15634 1 . ALA 77 77 15634 1 . LEU 78 78 15634 1 . ARG 79 79 15634 1 . LEU 80 80 15634 1 . GLU 81 81 15634 1 . HIS 82 82 15634 1 . HIS 83 83 15634 1 . HIS 84 84 15634 1 . HIS 85 85 15634 1 . HIS 86 86 15634 1 . HIS 87 87 15634 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 15634 _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 $FeoC . 573 organism . 'Klebsiella pneumoniae' 'Klebsiella pneumoniae' . . Bacteria . Klebsiella pneumoniae . . . . . . . . . . . . . . . . . . . . . 15634 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 15634 _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 $FeoC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET22b(+) . . . . . . 15634 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15634 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FeoC '[U-13C; U-15N]' . . 1 $FeoC . . 0.7 . . mM . . . . 15634 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 15634 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 15634 1 4 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 15634 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15634 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 15634 1 pH 6.5 . pH 15634 1 pressure 1 . atm 15634 1 temperature 288 . K 15634 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15634 _Software.ID 1 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15634 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15634 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15634 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15634 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15634 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 15634 1 2 spectrometer_2 Bruker Avance . 600 . . . 15634 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 15634 _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 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15634 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15634 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15634 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15634 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15634 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15634 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15634 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15634 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15634 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15634 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15634 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15634 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15634 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15634 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15634 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 15634 1 2 '3D HN(CO)CA' . . . 15634 1 3 '3D CBCA(CO)NH' . . . 15634 1 4 '3D HNCACB' . . . 15634 1 5 '3D HNCO' . . . 15634 1 6 '3D HN(CA)CO' . . . 15634 1 7 '3D HBHA(CO)NH' . . . 15634 1 8 '3D HCCH-TOCSY' . . . 15634 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 2 2 ALA HA H 1 4.316 0.004 . 1 . . . . 2 A HA . 15634 1 2 . 1 1 2 2 ALA HB1 H 1 1.347 0.002 . 1 . . . . 2 A HB# . 15634 1 3 . 1 1 2 2 ALA HB2 H 1 1.347 0.002 . 1 . . . . 2 A HB# . 15634 1 4 . 1 1 2 2 ALA HB3 H 1 1.347 0.002 . 1 . . . . 2 A HB# . 15634 1 5 . 1 1 2 2 ALA C C 13 172.799 0.03 . 1 . . . . 2 A C . 15634 1 6 . 1 1 2 2 ALA CA C 13 51.271 0.068 . 1 . . . . 2 A CA . 15634 1 7 . 1 1 2 2 ALA CB C 13 20.623 0.03 . 1 . . . . 2 A CB . 15634 1 8 . 1 1 3 3 SER H H 1 8.817 0.015 . 1 . . . . 3 S HN . 15634 1 9 . 1 1 3 3 SER HA H 1 4.702 0.002 . 1 . . . . 3 S HA . 15634 1 10 . 1 1 3 3 SER HB2 H 1 3.922 0.005 . 2 . . . . 3 S HB2 . 15634 1 11 . 1 1 3 3 SER HB3 H 1 4.29 0.03 . 2 . . . . 3 S HB3 . 15634 1 12 . 1 1 3 3 SER C C 13 174.467 0.03 . 1 . . . . 3 S C . 15634 1 13 . 1 1 3 3 SER CA C 13 56.088 0.03 . 1 . . . . 3 S CA . 15634 1 14 . 1 1 3 3 SER CB C 13 66.058 0.022 . 1 . . . . 3 S CB . 15634 1 15 . 1 1 3 3 SER N N 15 116.882 0.046 . 1 . . . . 3 S N . 15634 1 16 . 1 1 4 4 LEU H H 1 8.647 0.003 . 1 . . . . 4 L HN . 15634 1 17 . 1 1 4 4 LEU HA H 1 3.965 0.003 . 1 . . . . 4 L HA . 15634 1 18 . 1 1 4 4 LEU HB2 H 1 1.552 0.001 . 2 . . . . 4 L HB2 . 15634 1 19 . 1 1 4 4 LEU HB3 H 1 1.737 0.002 . 2 . . . . 4 L HB3 . 15634 1 20 . 1 1 4 4 LEU HD11 H 1 0.832 0.001 . 1 . . . . 4 L HD1# . 15634 1 21 . 1 1 4 4 LEU HD12 H 1 0.832 0.001 . 1 . . . . 4 L HD1# . 15634 1 22 . 1 1 4 4 LEU HD13 H 1 0.832 0.001 . 1 . . . . 4 L HD1# . 15634 1 23 . 1 1 4 4 LEU HD21 H 1 0.889 0.002 . 1 . . . . 4 L HD2# . 15634 1 24 . 1 1 4 4 LEU HD22 H 1 0.889 0.002 . 1 . . . . 4 L HD2# . 15634 1 25 . 1 1 4 4 LEU HD23 H 1 0.889 0.002 . 1 . . . . 4 L HD2# . 15634 1 26 . 1 1 4 4 LEU HG H 1 1.778 0.002 . 1 . . . . 4 L HG . 15634 1 27 . 1 1 4 4 LEU C C 13 179.56 0.03 . 1 . . . . 4 L C . 15634 1 28 . 1 1 4 4 LEU CA C 13 58.895 0.041 . 1 . . . . 4 L CA . 15634 1 29 . 1 1 4 4 LEU CB C 13 41.579 0.051 . 1 . . . . 4 L CB . 15634 1 30 . 1 1 4 4 LEU CD1 C 13 23.894 0.03 . 2 . . . . 4 L CD1 . 15634 1 31 . 1 1 4 4 LEU CD2 C 13 25.703 0.03 . 2 . . . . 4 L CD2 . 15634 1 32 . 1 1 4 4 LEU CG C 13 27.315 0.038 . 1 . . . . 4 L CG . 15634 1 33 . 1 1 4 4 LEU N N 15 121.065 0.067 . 1 . . . . 4 L N . 15634 1 34 . 1 1 5 5 MET H H 1 8.186 0.005 . 1 . . . . 5 M HN . 15634 1 35 . 1 1 5 5 MET HA H 1 4.032 0.002 . 1 . . . . 5 M HA . 15634 1 36 . 1 1 5 5 MET HB2 H 1 1.967 0.002 . 1 . . . . 5 M HB# . 15634 1 37 . 1 1 5 5 MET HB3 H 1 1.967 0.002 . 1 . . . . 5 M HB# . 15634 1 38 . 1 1 5 5 MET HG2 H 1 2.56 0.002 . 1 . . . . 5 M HG# . 15634 1 39 . 1 1 5 5 MET HG3 H 1 2.56 0.002 . 1 . . . . 5 M HG# . 15634 1 40 . 1 1 5 5 MET C C 13 177.655 0.03 . 1 . . . . 5 M C . 15634 1 41 . 1 1 5 5 MET CA C 13 57.97 0.03 . 1 . . . . 5 M CA . 15634 1 42 . 1 1 5 5 MET CB C 13 31.841 0.013 . 1 . . . . 5 M CB . 15634 1 43 . 1 1 5 5 MET CG C 13 32.347 0.012 . 1 . . . . 5 M CG . 15634 1 44 . 1 1 5 5 MET N N 15 116.674 0.016 . 1 . . . . 5 M N . 15634 1 45 . 1 1 6 6 GLU H H 1 7.701 0.006 . 1 . . . . 6 E HN . 15634 1 46 . 1 1 6 6 GLU HA H 1 4.024 0.005 . 1 . . . . 6 E HA . 15634 1 47 . 1 1 6 6 GLU HB2 H 1 1.919 0.003 . 2 . . . . 6 E HB2 . 15634 1 48 . 1 1 6 6 GLU HB3 H 1 2.267 0.013 . 2 . . . . 6 E HB3 . 15634 1 49 . 1 1 6 6 GLU C C 13 180.386 0.03 . 1 . . . . 6 E C . 15634 1 50 . 1 1 6 6 GLU CA C 13 59.45 0.03 . 1 . . . . 6 E CA . 15634 1 51 . 1 1 6 6 GLU CB C 13 30.263 0.03 . 1 . . . . 6 E CB . 15634 1 52 . 1 1 6 6 GLU N N 15 118.632 0.009 . 1 . . . . 6 E N . 15634 1 53 . 1 1 7 7 VAL H H 1 7.639 0.005 . 1 . . . . 7 V HN . 15634 1 54 . 1 1 7 7 VAL HA H 1 3.352 0.002 . 1 . . . . 7 V HA . 15634 1 55 . 1 1 7 7 VAL HB H 1 2.123 0.002 . 1 . . . . 7 V HB . 15634 1 56 . 1 1 7 7 VAL HG11 H 1 0.64 0.03 . 2 . . . . 7 V HG1# . 15634 1 57 . 1 1 7 7 VAL HG12 H 1 0.64 0.03 . 2 . . . . 7 V HG1# . 15634 1 58 . 1 1 7 7 VAL HG13 H 1 0.64 0.03 . 2 . . . . 7 V HG1# . 15634 1 59 . 1 1 7 7 VAL HG21 H 1 0.8 0.03 . 2 . . . . 7 V HG2# . 15634 1 60 . 1 1 7 7 VAL HG22 H 1 0.8 0.03 . 2 . . . . 7 V HG2# . 15634 1 61 . 1 1 7 7 VAL HG23 H 1 0.8 0.03 . 2 . . . . 7 V HG2# . 15634 1 62 . 1 1 7 7 VAL C C 13 176.901 0.03 . 1 . . . . 7 V C . 15634 1 63 . 1 1 7 7 VAL CA C 13 66.82 0.03 . 1 . . . . 7 V CA . 15634 1 64 . 1 1 7 7 VAL CB C 13 31.269 0.03 . 1 . . . . 7 V CB . 15634 1 65 . 1 1 7 7 VAL CG1 C 13 21.928 0.03 . 2 . . . . 7 V CG1 . 15634 1 66 . 1 1 7 7 VAL CG2 C 13 23.155 0.03 . 2 . . . . 7 V CG2 . 15634 1 67 . 1 1 7 7 VAL N N 15 119.855 0.04 . 1 . . . . 7 V N . 15634 1 68 . 1 1 8 8 ARG H H 1 8.225 0.006 . 1 . . . . 8 R HN . 15634 1 69 . 1 1 8 8 ARG HA H 1 3.595 0.003 . 1 . . . . 8 R HA . 15634 1 70 . 1 1 8 8 ARG HB2 H 1 1.815 0.01 . 2 . . . . 8 R HB2 . 15634 1 71 . 1 1 8 8 ARG HB3 H 1 2.026 0.002 . 2 . . . . 8 R HB3 . 15634 1 72 . 1 1 8 8 ARG HD2 H 1 3.095 0.009 . 2 . . . . 8 R HD2 . 15634 1 73 . 1 1 8 8 ARG HD3 H 1 3.188 0.002 . 2 . . . . 8 R HD3 . 15634 1 74 . 1 1 8 8 ARG HG2 H 1 1.438 0.002 . 2 . . . . 8 R HG2 . 15634 1 75 . 1 1 8 8 ARG HG3 H 1 1.796 0.002 . 2 . . . . 8 R HG3 . 15634 1 76 . 1 1 8 8 ARG C C 13 178.159 0.03 . 1 . . . . 8 R C . 15634 1 77 . 1 1 8 8 ARG CA C 13 60.22 0.03 . 1 . . . . 8 R CA . 15634 1 78 . 1 1 8 8 ARG CB C 13 29.499 0.048 . 1 . . . . 8 R CB . 15634 1 79 . 1 1 8 8 ARG CD C 13 42.846 0.079 . 1 . . . . 8 R CD . 15634 1 80 . 1 1 8 8 ARG CG C 13 26.573 0.013 . 1 . . . . 8 R CG . 15634 1 81 . 1 1 8 8 ARG N N 15 119.343 0.061 . 1 . . . . 8 R N . 15634 1 82 . 1 1 9 9 ASP H H 1 8.819 0.012 . 1 . . . . 9 D HN . 15634 1 83 . 1 1 9 9 ASP HA H 1 4.314 0.006 . 1 . . . . 9 D HA . 15634 1 84 . 1 1 9 9 ASP HB2 H 1 2.573 0.006 . 2 . . . . 9 D HB2 . 15634 1 85 . 1 1 9 9 ASP HB3 H 1 2.672 0.006 . 2 . . . . 9 D HB3 . 15634 1 86 . 1 1 9 9 ASP C C 13 178.759 0.03 . 1 . . . . 9 D C . 15634 1 87 . 1 1 9 9 ASP CA C 13 56.948 0.03 . 1 . . . . 9 D CA . 15634 1 88 . 1 1 9 9 ASP CB C 13 39.543 0.001 . 1 . . . . 9 D CB . 15634 1 89 . 1 1 9 9 ASP N N 15 117.767 0.064 . 1 . . . . 9 D N . 15634 1 90 . 1 1 10 10 MET H H 1 7.704 0.001 . 1 . . . . 10 M HN . 15634 1 91 . 1 1 10 10 MET HA H 1 4.366 0.005 . 1 . . . . 10 M HA . 15634 1 92 . 1 1 10 10 MET HB2 H 1 1.987 0.002 . 2 . . . . 10 M HB2 . 15634 1 93 . 1 1 10 10 MET HB3 H 1 2.182 0.004 . 2 . . . . 10 M HB3 . 15634 1 94 . 1 1 10 10 MET HG2 H 1 2.476 0.003 . 1 . . . . 10 M HG# . 15634 1 95 . 1 1 10 10 MET HG3 H 1 2.476 0.003 . 1 . . . . 10 M HG# . 15634 1 96 . 1 1 10 10 MET C C 13 178.232 0.03 . 1 . . . . 10 M C . 15634 1 97 . 1 1 10 10 MET CA C 13 58.233 0.03 . 1 . . . . 10 M CA . 15634 1 98 . 1 1 10 10 MET CB C 13 31.97 0.06 . 1 . . . . 10 M CB . 15634 1 99 . 1 1 10 10 MET CG C 13 32.386 0.068 . 1 . . . . 10 M CG . 15634 1 100 . 1 1 10 10 MET N N 15 120.718 0.007 . 1 . . . . 10 M N . 15634 1 101 . 1 1 11 11 LEU H H 1 8.088 0.003 . 1 . . . . 11 L HN . 15634 1 102 . 1 1 11 11 LEU HA H 1 4.105 0.002 . 1 . . . . 11 L HA . 15634 1 103 . 1 1 11 11 LEU HB2 H 1 1.285 0.004 . 2 . . . . 11 L HB2 . 15634 1 104 . 1 1 11 11 LEU HB3 H 1 1.946 0.003 . 2 . . . . 11 L HB3 . 15634 1 105 . 1 1 11 11 LEU HD11 H 1 0.59 0.001 . 2 . . . . 11 L HD1# . 15634 1 106 . 1 1 11 11 LEU HD12 H 1 0.59 0.001 . 2 . . . . 11 L HD1# . 15634 1 107 . 1 1 11 11 LEU HD13 H 1 0.59 0.001 . 2 . . . . 11 L HD1# . 15634 1 108 . 1 1 11 11 LEU HD21 H 1 0.869 0.001 . 2 . . . . 11 L HD2# . 15634 1 109 . 1 1 11 11 LEU HD22 H 1 0.869 0.001 . 2 . . . . 11 L HD2# . 15634 1 110 . 1 1 11 11 LEU HD23 H 1 0.869 0.001 . 2 . . . . 11 L HD2# . 15634 1 111 . 1 1 11 11 LEU HG H 1 1.786 0.005 . 1 . . . . 11 L HG . 15634 1 112 . 1 1 11 11 LEU C C 13 180.409 0.03 . 1 . . . . 11 L C . 15634 1 113 . 1 1 11 11 LEU CA C 13 57.454 0.03 . 1 . . . . 11 L CA . 15634 1 114 . 1 1 11 11 LEU CB C 13 42.005 0.027 . 1 . . . . 11 L CB . 15634 1 115 . 1 1 11 11 LEU CD1 C 13 26.518 0.03 . 2 . . . . 11 L CD1 . 15634 1 116 . 1 1 11 11 LEU CD2 C 13 23.493 0.03 . 2 . . . . 11 L CD2 . 15634 1 117 . 1 1 11 11 LEU CG C 13 26.503 0.03 . 1 . . . . 11 L CG . 15634 1 118 . 1 1 11 11 LEU N N 15 118.83 0.006 . 1 . . . . 11 L N . 15634 1 119 . 1 1 12 12 ALA H H 1 8.561 0.004 . 1 . . . . 12 A HN . 15634 1 120 . 1 1 12 12 ALA HA H 1 4.023 0.002 . 1 . . . . 12 A HA . 15634 1 121 . 1 1 12 12 ALA HB1 H 1 1.462 0.001 . 1 . . . . 12 A HB# . 15634 1 122 . 1 1 12 12 ALA HB2 H 1 1.462 0.001 . 1 . . . . 12 A HB# . 15634 1 123 . 1 1 12 12 ALA HB3 H 1 1.462 0.001 . 1 . . . . 12 A HB# . 15634 1 124 . 1 1 12 12 ALA C C 13 179.825 0.03 . 1 . . . . 12 A C . 15634 1 125 . 1 1 12 12 ALA CA C 13 54.704 0.03 . 1 . . . . 12 A CA . 15634 1 126 . 1 1 12 12 ALA CB C 13 18.162 0.03 . 1 . . . . 12 A CB . 15634 1 127 . 1 1 12 12 ALA N N 15 121.79 0.013 . 1 . . . . 12 A N . 15634 1 128 . 1 1 13 13 LEU H H 1 7.584 0.001 . 1 . . . . 13 L HN . 15634 1 129 . 1 1 13 13 LEU HA H 1 4.182 0.013 . 1 . . . . 13 L HA . 15634 1 130 . 1 1 13 13 LEU HB2 H 1 1.748 0.002 . 2 . . . . 13 L HB2 . 15634 1 131 . 1 1 13 13 LEU HB3 H 1 1.826 0.005 . 2 . . . . 13 L HB3 . 15634 1 132 . 1 1 13 13 LEU HD11 H 1 0.888 0.003 . 1 . . . . 13 L HD# . 15634 1 133 . 1 1 13 13 LEU HD12 H 1 0.888 0.003 . 1 . . . . 13 L HD# . 15634 1 134 . 1 1 13 13 LEU HD13 H 1 0.888 0.003 . 1 . . . . 13 L HD# . 15634 1 135 . 1 1 13 13 LEU HD21 H 1 0.888 0.003 . 1 . . . . 13 L HD# . 15634 1 136 . 1 1 13 13 LEU HD22 H 1 0.888 0.003 . 1 . . . . 13 L HD# . 15634 1 137 . 1 1 13 13 LEU HD23 H 1 0.888 0.003 . 1 . . . . 13 L HD# . 15634 1 138 . 1 1 13 13 LEU HG H 1 1.657 0.009 . 1 . . . . 13 L HG . 15634 1 139 . 1 1 13 13 LEU C C 13 179.025 0.03 . 1 . . . . 13 L C . 15634 1 140 . 1 1 13 13 LEU CA C 13 57.09 0.03 . 1 . . . . 13 L CA . 15634 1 141 . 1 1 13 13 LEU CB C 13 43.104 0.066 . 1 . . . . 13 L CB . 15634 1 142 . 1 1 13 13 LEU CD1 C 13 24.184 0.03 . 1 . . . . 13 L CD# . 15634 1 143 . 1 1 13 13 LEU CD2 C 13 24.184 0.03 . 1 . . . . 13 L CD# . 15634 1 144 . 1 1 13 13 LEU CG C 13 27.078 0.006 . 1 . . . . 13 L CG . 15634 1 145 . 1 1 13 13 LEU N N 15 117.43 0.002 . 1 . . . . 13 L N . 15634 1 146 . 1 1 14 14 GLN H H 1 8.373 0.012 . 1 . . . . 14 Q HN . 15634 1 147 . 1 1 14 14 GLN HA H 1 4.332 0.003 . 1 . . . . 14 Q HA . 15634 1 148 . 1 1 14 14 GLN HB2 H 1 2.067 0.084 . 2 . . . . 14 Q HB2 . 15634 1 149 . 1 1 14 14 GLN HB3 H 1 2.233 0.003 . 2 . . . . 14 Q HB3 . 15634 1 150 . 1 1 14 14 GLN HG2 H 1 2.452 0.004 . 1 . . . . 14 Q HG# . 15634 1 151 . 1 1 14 14 GLN HG3 H 1 2.452 0.004 . 1 . . . . 14 Q HG# . 15634 1 152 . 1 1 14 14 GLN C C 13 177.617 0.03 . 1 . . . . 14 Q C . 15634 1 153 . 1 1 14 14 GLN CA C 13 55.807 0.03 . 1 . . . . 14 Q CA . 15634 1 154 . 1 1 14 14 GLN CB C 13 30.155 0.147 . 1 . . . . 14 Q CB . 15634 1 155 . 1 1 14 14 GLN CG C 13 34.23 0.03 . 1 . . . . 14 Q CG . 15634 1 156 . 1 1 14 14 GLN N N 15 114.687 0.007 . 1 . . . . 14 Q N . 15634 1 157 . 1 1 15 15 GLY H H 1 8.176 0.03 . 1 . . . . 15 G HN . 15634 1 158 . 1 1 15 15 GLY HA2 H 1 3.601 0.011 . 2 . . . . 15 G HA1 . 15634 1 159 . 1 1 15 15 GLY HA3 H 1 4.325 0.003 . 2 . . . . 15 G HA2 . 15634 1 160 . 1 1 15 15 GLY C C 13 173.055 0.03 . 1 . . . . 15 G C . 15634 1 161 . 1 1 15 15 GLY CA C 13 45.243 0.013 . 1 . . . . 15 G CA . 15634 1 162 . 1 1 15 15 GLY N N 15 111.189 0.006 . 1 . . . . 15 G N . 15634 1 163 . 1 1 16 16 ARG H H 1 7.851 0.009 . 1 . . . . 16 R HN . 15634 1 164 . 1 1 16 16 ARG HA H 1 5.228 0.002 . 1 . . . . 16 R HA . 15634 1 165 . 1 1 16 16 ARG HB2 H 1 1.591 0.002 . 2 . . . . 16 R HB2 . 15634 1 166 . 1 1 16 16 ARG HB3 H 1 1.737 0.002 . 2 . . . . 16 R HB3 . 15634 1 167 . 1 1 16 16 ARG HD2 H 1 2.32 0.008 . 2 . . . . 16 R HD2 . 15634 1 168 . 1 1 16 16 ARG HD3 H 1 2.558 0.004 . 2 . . . . 16 R HD3 . 15634 1 169 . 1 1 16 16 ARG HG2 H 1 1.296 0.003 . 2 . . . . 16 R HG2 . 15634 1 170 . 1 1 16 16 ARG HG3 H 1 1.502 0.002 . 2 . . . . 16 R HG3 . 15634 1 171 . 1 1 16 16 ARG C C 13 176.571 0.03 . 1 . . . . 16 R C . 15634 1 172 . 1 1 16 16 ARG CA C 13 55.259 0.03 . 1 . . . . 16 R CA . 15634 1 173 . 1 1 16 16 ARG CB C 13 31.775 0.021 . 1 . . . . 16 R CB . 15634 1 174 . 1 1 16 16 ARG CD C 13 43.573 0.023 . 1 . . . . 16 R CD . 15634 1 175 . 1 1 16 16 ARG CG C 13 25.484 0.035 . 1 . . . . 16 R CG . 15634 1 176 . 1 1 16 16 ARG N N 15 117.444 0.023 . 1 . . . . 16 R N . 15634 1 177 . 1 1 17 17 MET H H 1 9.113 0.006 . 1 . . . . 17 M HN . 15634 1 178 . 1 1 17 17 MET HA H 1 5.127 0.005 . 1 . . . . 17 M HA . 15634 1 179 . 1 1 17 17 MET HB2 H 1 1.684 0.005 . 2 . . . . 17 M HB2 . 15634 1 180 . 1 1 17 17 MET HB3 H 1 2.252 0.004 . 2 . . . . 17 M HB3 . 15634 1 181 . 1 1 17 17 MET HG2 H 1 2.562 0.003 . 2 . . . . 17 M HG2 . 15634 1 182 . 1 1 17 17 MET HG3 H 1 2.66 0.005 . 2 . . . . 17 M HG3 . 15634 1 183 . 1 1 17 17 MET C C 13 175.589 0.03 . 1 . . . . 17 M C . 15634 1 184 . 1 1 17 17 MET CA C 13 55.701 0.03 . 1 . . . . 17 M CA . 15634 1 185 . 1 1 17 17 MET CB C 13 39.652 0.058 . 1 . . . . 17 M CB . 15634 1 186 . 1 1 17 17 MET CG C 13 32.574 0.007 . 1 . . . . 17 M CG . 15634 1 187 . 1 1 17 17 MET N N 15 118.901 0.025 . 1 . . . . 17 M N . 15634 1 188 . 1 1 18 18 GLU H H 1 9.013 0.007 . 1 . . . . 18 E HN . 15634 1 189 . 1 1 18 18 GLU HA H 1 4.717 0.001 . 1 . . . . 18 E HA . 15634 1 190 . 1 1 18 18 GLU HB2 H 1 1.614 0.002 . 2 . . . . 18 E HB2 . 15634 1 191 . 1 1 18 18 GLU HB3 H 1 2.221 0.003 . 2 . . . . 18 E HB3 . 15634 1 192 . 1 1 18 18 GLU HG2 H 1 1.577 0.003 . 1 . . . . 18 E HG# . 15634 1 193 . 1 1 18 18 GLU HG3 H 1 1.577 0.003 . 1 . . . . 18 E HG# . 15634 1 194 . 1 1 18 18 GLU C C 13 178.534 0.03 . 1 . . . . 18 E C . 15634 1 195 . 1 1 18 18 GLU CA C 13 55.63 0.03 . 1 . . . . 18 E CA . 15634 1 196 . 1 1 18 18 GLU CB C 13 31.64 0.023 . 1 . . . . 18 E CB . 15634 1 197 . 1 1 18 18 GLU CG C 13 36.147 0.005 . 1 . . . . 18 E CG . 15634 1 198 . 1 1 18 18 GLU N N 15 121.493 0.04 . 1 . . . . 18 E N . 15634 1 199 . 1 1 19 19 ALA H H 1 10.082 0.007 . 1 . . . . 19 A HN . 15634 1 200 . 1 1 19 19 ALA HA H 1 3.824 0.005 . 1 . . . . 19 A HA . 15634 1 201 . 1 1 19 19 ALA HB1 H 1 1.411 0.001 . 1 . . . . 19 A HB# . 15634 1 202 . 1 1 19 19 ALA HB2 H 1 1.411 0.001 . 1 . . . . 19 A HB# . 15634 1 203 . 1 1 19 19 ALA HB3 H 1 1.411 0.001 . 1 . . . . 19 A HB# . 15634 1 204 . 1 1 19 19 ALA C C 13 180.742 0.03 . 1 . . . . 19 A C . 15634 1 205 . 1 1 19 19 ALA CA C 13 56.165 0.045 . 1 . . . . 19 A CA . 15634 1 206 . 1 1 19 19 ALA CB C 13 17.919 0.03 . 1 . . . . 19 A CB . 15634 1 207 . 1 1 19 19 ALA N N 15 128.361 0.136 . 1 . . . . 19 A N . 15634 1 208 . 1 1 20 20 LYS H H 1 9.145 0.011 . 1 . . . . 20 K HN . 15634 1 209 . 1 1 20 20 LYS HA H 1 4.371 0.001 . 1 . . . . 20 K HA . 15634 1 210 . 1 1 20 20 LYS HB2 H 1 1.748 0.002 . 2 . . . . 20 K HB2 . 15634 1 211 . 1 1 20 20 LYS HB3 H 1 1.866 0.001 . 2 . . . . 20 K HB3 . 15634 1 212 . 1 1 20 20 LYS HD2 H 1 1.636 0.012 . 1 . . . . 20 K HD# . 15634 1 213 . 1 1 20 20 LYS HD3 H 1 1.636 0.012 . 1 . . . . 20 K HD# . 15634 1 214 . 1 1 20 20 LYS HE2 H 1 2.941 0.001 . 1 . . . . 20 K HE# . 15634 1 215 . 1 1 20 20 LYS HE3 H 1 2.941 0.001 . 1 . . . . 20 K HE# . 15634 1 216 . 1 1 20 20 LYS HG2 H 1 1.367 0.002 . 1 . . . . 20 K HG# . 15634 1 217 . 1 1 20 20 LYS HG3 H 1 1.367 0.002 . 1 . . . . 20 K HG# . 15634 1 218 . 1 1 20 20 LYS C C 13 179.151 0.03 . 1 . . . . 20 K C . 15634 1 219 . 1 1 20 20 LYS CA C 13 58.719 0.045 . 1 . . . . 20 K CA . 15634 1 220 . 1 1 20 20 LYS CB C 13 31.849 0.049 . 1 . . . . 20 K CB . 15634 1 221 . 1 1 20 20 LYS CD C 13 28.934 0.03 . 1 . . . . 20 K CD . 15634 1 222 . 1 1 20 20 LYS CE C 13 41.928 0.03 . 1 . . . . 20 K CE . 15634 1 223 . 1 1 20 20 LYS CG C 13 24.523 0.03 . 1 . . . . 20 K CG . 15634 1 224 . 1 1 20 20 LYS N N 15 117.371 0.008 . 1 . . . . 20 K N . 15634 1 225 . 1 1 21 21 GLN H H 1 7.067 0.001 . 1 . . . . 21 Q HN . 15634 1 226 . 1 1 21 21 GLN HA H 1 4.321 0.008 . 1 . . . . 21 Q HA . 15634 1 227 . 1 1 21 21 GLN HB2 H 1 2.152 0.003 . 2 . . . . 21 Q HB2 . 15634 1 228 . 1 1 21 21 GLN HB3 H 1 2.399 0.001 . 2 . . . . 21 Q HB3 . 15634 1 229 . 1 1 21 21 GLN HG2 H 1 2.455 0.002 . 1 . . . . 21 Q HG# . 15634 1 230 . 1 1 21 21 GLN HG3 H 1 2.455 0.002 . 1 . . . . 21 Q HG# . 15634 1 231 . 1 1 21 21 GLN C C 13 178.703 0.03 . 1 . . . . 21 Q C . 15634 1 232 . 1 1 21 21 GLN CA C 13 57.91 0.03 . 1 . . . . 21 Q CA . 15634 1 233 . 1 1 21 21 GLN CB C 13 29.146 0.079 . 1 . . . . 21 Q CB . 15634 1 234 . 1 1 21 21 GLN CG C 13 33.684 0.03 . 1 . . . . 21 Q CG . 15634 1 235 . 1 1 21 21 GLN N N 15 119.348 0.002 . 1 . . . . 21 Q N . 15634 1 236 . 1 1 22 22 LEU H H 1 7.695 0.003 . 1 . . . . 22 L HN . 15634 1 237 . 1 1 22 22 LEU HA H 1 3.844 0.004 . 1 . . . . 22 L HA . 15634 1 238 . 1 1 22 22 LEU HB2 H 1 1.231 0.003 . 2 . . . . 22 L HB2 . 15634 1 239 . 1 1 22 22 LEU HB3 H 1 1.959 0.004 . 2 . . . . 22 L HB3 . 15634 1 240 . 1 1 22 22 LEU HD11 H 1 0.725 0.002 . 2 . . . . 22 L HD1# . 15634 1 241 . 1 1 22 22 LEU HD12 H 1 0.725 0.002 . 2 . . . . 22 L HD1# . 15634 1 242 . 1 1 22 22 LEU HD13 H 1 0.725 0.002 . 2 . . . . 22 L HD1# . 15634 1 243 . 1 1 22 22 LEU HD21 H 1 0.848 0.004 . 2 . . . . 22 L HD2# . 15634 1 244 . 1 1 22 22 LEU HD22 H 1 0.848 0.004 . 2 . . . . 22 L HD2# . 15634 1 245 . 1 1 22 22 LEU HD23 H 1 0.848 0.004 . 2 . . . . 22 L HD2# . 15634 1 246 . 1 1 22 22 LEU HG H 1 1.531 0.001 . 1 . . . . 22 L HG . 15634 1 247 . 1 1 22 22 LEU C C 13 177.828 0.03 . 1 . . . . 22 L C . 15634 1 248 . 1 1 22 22 LEU CA C 13 58.494 0.03 . 1 . . . . 22 L CA . 15634 1 249 . 1 1 22 22 LEU CB C 13 43.229 0.011 . 1 . . . . 22 L CB . 15634 1 250 . 1 1 22 22 LEU CD1 C 13 26.148 0.03 . 2 . . . . 22 L CD1 . 15634 1 251 . 1 1 22 22 LEU CD2 C 13 25.451 0.03 . 2 . . . . 22 L CD2 . 15634 1 252 . 1 1 22 22 LEU CG C 13 27.579 0.03 . 1 . . . . 22 L CG . 15634 1 253 . 1 1 22 22 LEU N N 15 120.979 0.022 . 1 . . . . 22 L N . 15634 1 254 . 1 1 23 23 SER H H 1 7.909 0.003 . 1 . . . . 23 S HN . 15634 1 255 . 1 1 23 23 SER HA H 1 4.038 0.005 . 1 . . . . 23 S HA . 15634 1 256 . 1 1 23 23 SER HB2 H 1 3.765 0.002 . 2 . . . . 23 S HB2 . 15634 1 257 . 1 1 23 23 SER HB3 H 1 3.908 0.002 . 2 . . . . 23 S HB3 . 15634 1 258 . 1 1 23 23 SER C C 13 176.767 0.03 . 1 . . . . 23 S C . 15634 1 259 . 1 1 23 23 SER CA C 13 61.243 0.03 . 1 . . . . 23 S CA . 15634 1 260 . 1 1 23 23 SER CB C 13 63.075 0.011 . 1 . . . . 23 S CB . 15634 1 261 . 1 1 23 23 SER N N 15 110.774 0.035 . 1 . . . . 23 S N . 15634 1 262 . 1 1 24 24 ALA H H 1 7.523 0.001 . 1 . . . . 24 A HN . 15634 1 263 . 1 1 24 24 ALA HA H 1 4.141 0.003 . 1 . . . . 24 A HA . 15634 1 264 . 1 1 24 24 ALA HB1 H 1 1.517 0.001 . 1 . . . . 24 A HB# . 15634 1 265 . 1 1 24 24 ALA HB2 H 1 1.517 0.001 . 1 . . . . 24 A HB# . 15634 1 266 . 1 1 24 24 ALA HB3 H 1 1.517 0.001 . 1 . . . . 24 A HB# . 15634 1 267 . 1 1 24 24 ALA C C 13 181.608 0.03 . 1 . . . . 24 A C . 15634 1 268 . 1 1 24 24 ALA CA C 13 54.869 0.03 . 1 . . . . 24 A CA . 15634 1 269 . 1 1 24 24 ALA CB C 13 18.31 0.03 . 1 . . . . 24 A CB . 15634 1 270 . 1 1 24 24 ALA N N 15 120.838 0.014 . 1 . . . . 24 A N . 15634 1 271 . 1 1 25 25 ARG H H 1 8.482 0.007 . 1 . . . . 25 R HN . 15634 1 272 . 1 1 25 25 ARG HA H 1 4.113 0.001 . 1 . . . . 25 R HA . 15634 1 273 . 1 1 25 25 ARG HB2 H 1 1.843 0.002 . 1 . . . . 25 R HB# . 15634 1 274 . 1 1 25 25 ARG HB3 H 1 1.843 0.002 . 1 . . . . 25 R HB# . 15634 1 275 . 1 1 25 25 ARG HD2 H 1 3.204 0.001 . 1 . . . . 25 R HD# . 15634 1 276 . 1 1 25 25 ARG HD3 H 1 3.204 0.001 . 1 . . . . 25 R HD# . 15634 1 277 . 1 1 25 25 ARG HG2 H 1 1.803 0.011 . 1 . . . . 25 R HG# . 15634 1 278 . 1 1 25 25 ARG HG3 H 1 1.803 0.011 . 1 . . . . 25 R HG# . 15634 1 279 . 1 1 25 25 ARG C C 13 178.561 0.03 . 1 . . . . 25 R C . 15634 1 280 . 1 1 25 25 ARG CA C 13 58.29 0.03 . 1 . . . . 25 R CA . 15634 1 281 . 1 1 25 25 ARG CB C 13 30.205 0.03 . 1 . . . . 25 R CB . 15634 1 282 . 1 1 25 25 ARG CD C 13 42.428 0.03 . 1 . . . . 25 R CD . 15634 1 283 . 1 1 25 25 ARG CG C 13 27.287 0.03 . 1 . . . . 25 R CG . 15634 1 284 . 1 1 25 25 ARG N N 15 116.774 0.015 . 1 . . . . 25 R N . 15634 1 285 . 1 1 26 26 LEU H H 1 7.976 0.003 . 1 . . . . 26 L HN . 15634 1 286 . 1 1 26 26 LEU HA H 1 4.462 0.001 . 1 . . . . 26 L HA . 15634 1 287 . 1 1 26 26 LEU HB2 H 1 1.618 0.001 . 1 . . . . 26 L HB# . 15634 1 288 . 1 1 26 26 LEU HB3 H 1 1.618 0.001 . 1 . . . . 26 L HB# . 15634 1 289 . 1 1 26 26 LEU HD11 H 1 0.628 0.004 . 2 . . . . 26 L HD1# . 15634 1 290 . 1 1 26 26 LEU HD12 H 1 0.628 0.004 . 2 . . . . 26 L HD1# . 15634 1 291 . 1 1 26 26 LEU HD13 H 1 0.628 0.004 . 2 . . . . 26 L HD1# . 15634 1 292 . 1 1 26 26 LEU HD21 H 1 0.784 0.005 . 2 . . . . 26 L HD2# . 15634 1 293 . 1 1 26 26 LEU HD22 H 1 0.784 0.005 . 2 . . . . 26 L HD2# . 15634 1 294 . 1 1 26 26 LEU HD23 H 1 0.784 0.005 . 2 . . . . 26 L HD2# . 15634 1 295 . 1 1 26 26 LEU HG H 1 1.596 0.002 . 1 . . . . 26 L HG . 15634 1 296 . 1 1 26 26 LEU C C 13 176.643 0.03 . 1 . . . . 26 L C . 15634 1 297 . 1 1 26 26 LEU CA C 13 53.893 0.03 . 1 . . . . 26 L CA . 15634 1 298 . 1 1 26 26 LEU CB C 13 40.535 0.03 . 1 . . . . 26 L CB . 15634 1 299 . 1 1 26 26 LEU CD1 C 13 27.16 0.03 . 2 . . . . 26 L CD1 . 15634 1 300 . 1 1 26 26 LEU CD2 C 13 23.048 0.03 . 2 . . . . 26 L CD2 . 15634 1 301 . 1 1 26 26 LEU CG C 13 27.061 0.03 . 1 . . . . 26 L CG . 15634 1 302 . 1 1 26 26 LEU N N 15 114.632 0.001 . 1 . . . . 26 L N . 15634 1 303 . 1 1 27 27 GLN H H 1 7.765 0.001 . 1 . . . . 27 Q HN . 15634 1 304 . 1 1 27 27 GLN HA H 1 3.928 0.003 . 1 . . . . 27 Q HA . 15634 1 305 . 1 1 27 27 GLN HB2 H 1 2.06 0.004 . 2 . . . . 27 Q HB2 . 15634 1 306 . 1 1 27 27 GLN HB3 H 1 2.144 0.001 . 2 . . . . 27 Q HB3 . 15634 1 307 . 1 1 27 27 GLN HG2 H 1 2.267 0.006 . 1 . . . . 27 Q HG# . 15634 1 308 . 1 1 27 27 GLN HG3 H 1 2.267 0.006 . 1 . . . . 27 Q HG# . 15634 1 309 . 1 1 27 27 GLN C C 13 174.615 0.03 . 1 . . . . 27 Q C . 15634 1 310 . 1 1 27 27 GLN CA C 13 56.415 0.03 . 1 . . . . 27 Q CA . 15634 1 311 . 1 1 27 27 GLN CB C 13 26.623 0.125 . 1 . . . . 27 Q CB . 15634 1 312 . 1 1 27 27 GLN CG C 13 34.006 0.045 . 1 . . . . 27 Q CG . 15634 1 313 . 1 1 27 27 GLN N N 15 121.373 0.001 . 1 . . . . 27 Q N . 15634 1 314 . 1 1 28 28 THR H H 1 8.044 0.004 . 1 . . . . 28 T HN . 15634 1 315 . 1 1 28 28 THR HA H 1 4.888 0.001 . 1 . . . . 28 T HA . 15634 1 316 . 1 1 28 28 THR HB H 1 3.383 0.005 . 1 . . . . 28 T HB . 15634 1 317 . 1 1 28 28 THR HG21 H 1 1.213 0.001 . 1 . . . . 28 T HG2# . 15634 1 318 . 1 1 28 28 THR HG22 H 1 1.213 0.001 . 1 . . . . 28 T HG2# . 15634 1 319 . 1 1 28 28 THR HG23 H 1 1.213 0.001 . 1 . . . . 28 T HG2# . 15634 1 320 . 1 1 28 28 THR CA C 13 59.69 0.03 . 1 . . . . 28 T CA . 15634 1 321 . 1 1 28 28 THR CB C 13 73.957 0.03 . 1 . . . . 28 T CB . 15634 1 322 . 1 1 28 28 THR CG2 C 13 19.699 0.03 . 1 . . . . 28 T CG2 . 15634 1 323 . 1 1 28 28 THR N N 15 114.109 0.007 . 1 . . . . 28 T N . 15634 1 324 . 1 1 29 29 PRO HA H 1 4.201 0.004 . 1 . . . . 29 P HA . 15634 1 325 . 1 1 29 29 PRO HB2 H 1 1.869 0.006 . 2 . . . . 29 P HB2 . 15634 1 326 . 1 1 29 29 PRO HB3 H 1 2.436 0.004 . 2 . . . . 29 P HB3 . 15634 1 327 . 1 1 29 29 PRO HG2 H 1 1.976 0.03 . 2 . . . . 29 P HG2 . 15634 1 328 . 1 1 29 29 PRO HG3 H 1 2.129 0.03 . 2 . . . . 29 P HG3 . 15634 1 329 . 1 1 29 29 PRO C C 13 176.882 0.03 . 1 . . . . 29 P C . 15634 1 330 . 1 1 29 29 PRO CA C 13 63.391 0.017 . 1 . . . . 29 P CA . 15634 1 331 . 1 1 29 29 PRO CB C 13 33.45 0.03 . 1 . . . . 29 P CB . 15634 1 332 . 1 1 30 30 GLN H H 1 9.159 0.011 . 1 . . . . 30 Q HN . 15634 1 333 . 1 1 30 30 GLN HA H 1 3.752 0.002 . 1 . . . . 30 Q HA . 15634 1 334 . 1 1 30 30 GLN HB2 H 1 2.067 0.001 . 2 . . . . 30 Q HB2 . 15634 1 335 . 1 1 30 30 GLN HB3 H 1 2.154 0.009 . 2 . . . . 30 Q HB3 . 15634 1 336 . 1 1 30 30 GLN HG2 H 1 2.133 0.005 . 2 . . . . 30 Q HG2 . 15634 1 337 . 1 1 30 30 GLN HG3 H 1 2.45 0.002 . 2 . . . . 30 Q HG3 . 15634 1 338 . 1 1 30 30 GLN CA C 13 60.133 0.04 . 1 . . . . 30 Q CA . 15634 1 339 . 1 1 30 30 GLN CB C 13 26.418 0.005 . 1 . . . . 30 Q CB . 15634 1 340 . 1 1 30 30 GLN CG C 13 33.133 0.136 . 1 . . . . 30 Q CG . 15634 1 341 . 1 1 30 30 GLN N N 15 125.79 0.004 . 1 . . . . 30 Q N . 15634 1 342 . 1 1 31 31 PRO HA H 1 4.381 0.003 . 1 . . . . 31 P HA . 15634 1 343 . 1 1 31 31 PRO HB2 H 1 1.704 0.006 . 2 . . . . 31 P HB2 . 15634 1 344 . 1 1 31 31 PRO HB3 H 1 2.346 0.005 . 2 . . . . 31 P HB3 . 15634 1 345 . 1 1 31 31 PRO HD2 H 1 3.397 0.003 . 2 . . . . 31 P HD2 . 15634 1 346 . 1 1 31 31 PRO HD3 H 1 3.758 0.01 . 2 . . . . 31 P HD3 . 15634 1 347 . 1 1 31 31 PRO HG2 H 1 1.956 0.003 . 2 . . . . 31 P HG2 . 15634 1 348 . 1 1 31 31 PRO HG3 H 1 2.032 0.003 . 2 . . . . 31 P HG3 . 15634 1 349 . 1 1 31 31 PRO C C 13 179.962 0.03 . 1 . . . . 31 P C . 15634 1 350 . 1 1 31 31 PRO CA C 13 66.253 0.03 . 1 . . . . 31 P CA . 15634 1 351 . 1 1 31 31 PRO CB C 13 30.757 0.113 . 1 . . . . 31 P CB . 15634 1 352 . 1 1 31 31 PRO CD C 13 50.091 0.016 . 1 . . . . 31 P CD . 15634 1 353 . 1 1 31 31 PRO CG C 13 28.437 0.03 . 1 . . . . 31 P CG . 15634 1 354 . 1 1 32 32 LEU H H 1 7.051 0.001 . 1 . . . . 32 L HN . 15634 1 355 . 1 1 32 32 LEU HA H 1 4.154 0.003 . 1 . . . . 32 L HA . 15634 1 356 . 1 1 32 32 LEU HB2 H 1 1.446 0.003 . 2 . . . . 32 L HB2 . 15634 1 357 . 1 1 32 32 LEU HB3 H 1 1.765 0.003 . 2 . . . . 32 L HB3 . 15634 1 358 . 1 1 32 32 LEU HD11 H 1 0.809 0.001 . 2 . . . . 32 L HD1# . 15634 1 359 . 1 1 32 32 LEU HD12 H 1 0.809 0.001 . 2 . . . . 32 L HD1# . 15634 1 360 . 1 1 32 32 LEU HD13 H 1 0.809 0.001 . 2 . . . . 32 L HD1# . 15634 1 361 . 1 1 32 32 LEU HD21 H 1 0.893 0.002 . 2 . . . . 32 L HD2# . 15634 1 362 . 1 1 32 32 LEU HD22 H 1 0.893 0.002 . 2 . . . . 32 L HD2# . 15634 1 363 . 1 1 32 32 LEU HD23 H 1 0.893 0.002 . 2 . . . . 32 L HD2# . 15634 1 364 . 1 1 32 32 LEU HG H 1 1.64 0.001 . 1 . . . . 32 L HG . 15634 1 365 . 1 1 32 32 LEU C C 13 180.12 0.03 . 1 . . . . 32 L C . 15634 1 366 . 1 1 32 32 LEU CA C 13 57.146 0.091 . 1 . . . . 32 L CA . 15634 1 367 . 1 1 32 32 LEU CB C 13 41.01 0.03 . 1 . . . . 32 L CB . 15634 1 368 . 1 1 32 32 LEU CD1 C 13 22.942 0.03 . 2 . . . . 32 L CD1 . 15634 1 369 . 1 1 32 32 LEU CD2 C 13 25.058 0.03 . 2 . . . . 32 L CD2 . 15634 1 370 . 1 1 32 32 LEU CG C 13 28.043 0.03 . 1 . . . . 32 L CG . 15634 1 371 . 1 1 32 32 LEU N N 15 115.358 0.012 . 1 . . . . 32 L N . 15634 1 372 . 1 1 33 33 ILE H H 1 7.231 0.003 . 1 . . . . 33 I HN . 15634 1 373 . 1 1 33 33 ILE HA H 1 3.586 0.002 . 1 . . . . 33 I HA . 15634 1 374 . 1 1 33 33 ILE HB H 1 2.162 0.005 . 1 . . . . 33 I HB . 15634 1 375 . 1 1 33 33 ILE HD11 H 1 0.43 0.002 . 1 . . . . 33 I HD1# . 15634 1 376 . 1 1 33 33 ILE HD12 H 1 0.43 0.002 . 1 . . . . 33 I HD1# . 15634 1 377 . 1 1 33 33 ILE HD13 H 1 0.43 0.002 . 1 . . . . 33 I HD1# . 15634 1 378 . 1 1 33 33 ILE HG12 H 1 0.854 0.001 . 2 . . . . 33 I HG12 . 15634 1 379 . 1 1 33 33 ILE HG13 H 1 1.402 0.003 . 2 . . . . 33 I HG13 . 15634 1 380 . 1 1 33 33 ILE HG21 H 1 0.714 0.001 . 1 . . . . 33 I HG2# . 15634 1 381 . 1 1 33 33 ILE HG22 H 1 0.714 0.001 . 1 . . . . 33 I HG2# . 15634 1 382 . 1 1 33 33 ILE HG23 H 1 0.714 0.001 . 1 . . . . 33 I HG2# . 15634 1 383 . 1 1 33 33 ILE C C 13 177.215 0.03 . 1 . . . . 33 I C . 15634 1 384 . 1 1 33 33 ILE CA C 13 61.168 0.03 . 1 . . . . 33 I CA . 15634 1 385 . 1 1 33 33 ILE CB C 13 35.03 0.03 . 1 . . . . 33 I CB . 15634 1 386 . 1 1 33 33 ILE CD1 C 13 8.406 0.03 . 1 . . . . 33 I CD1 . 15634 1 387 . 1 1 33 33 ILE CG1 C 13 26.277 0.037 . 1 . . . . 33 I CG1 . 15634 1 388 . 1 1 33 33 ILE CG2 C 13 17.487 0.03 . 1 . . . . 33 I CG2 . 15634 1 389 . 1 1 33 33 ILE N N 15 121.525 0.011 . 1 . . . . 33 I N . 15634 1 390 . 1 1 34 34 ASP H H 1 9.045 0.006 . 1 . . . . 34 D HN . 15634 1 391 . 1 1 34 34 ASP HA H 1 4.003 0.002 . 1 . . . . 34 D HA . 15634 1 392 . 1 1 34 34 ASP HB2 H 1 2.582 0.002 . 1 . . . . 34 D HB# . 15634 1 393 . 1 1 34 34 ASP HB3 H 1 2.582 0.002 . 1 . . . . 34 D HB# . 15634 1 394 . 1 1 34 34 ASP C C 13 178.556 0.03 . 1 . . . . 34 D C . 15634 1 395 . 1 1 34 34 ASP CA C 13 57.66 0.03 . 1 . . . . 34 D CA . 15634 1 396 . 1 1 34 34 ASP CB C 13 40 0.03 . 1 . . . . 34 D CB . 15634 1 397 . 1 1 34 34 ASP N N 15 120.579 0.016 . 1 . . . . 34 D N . 15634 1 398 . 1 1 35 35 ALA H H 1 7.329 0.03 . 1 . . . . 35 A HN . 15634 1 399 . 1 1 35 35 ALA HA H 1 4.125 0.005 . 1 . . . . 35 A HA . 15634 1 400 . 1 1 35 35 ALA HB1 H 1 1.428 0.002 . 1 . . . . 35 A HB# . 15634 1 401 . 1 1 35 35 ALA HB2 H 1 1.428 0.002 . 1 . . . . 35 A HB# . 15634 1 402 . 1 1 35 35 ALA HB3 H 1 1.428 0.002 . 1 . . . . 35 A HB# . 15634 1 403 . 1 1 35 35 ALA C C 13 180.837 0.03 . 1 . . . . 35 A C . 15634 1 404 . 1 1 35 35 ALA CA C 13 54.608 0.039 . 1 . . . . 35 A CA . 15634 1 405 . 1 1 35 35 ALA CB C 13 18.24 0.03 . 1 . . . . 35 A CB . 15634 1 406 . 1 1 35 35 ALA N N 15 119.715 0.022 . 1 . . . . 35 A N . 15634 1 407 . 1 1 36 36 MET H H 1 7.734 0.004 . 1 . . . . 36 M HN . 15634 1 408 . 1 1 36 36 MET HA H 1 3.914 0.002 . 1 . . . . 36 M HA . 15634 1 409 . 1 1 36 36 MET HB2 H 1 1.746 0.008 . 2 . . . . 36 M HB2 . 15634 1 410 . 1 1 36 36 MET HB3 H 1 2.178 0.002 . 2 . . . . 36 M HB3 . 15634 1 411 . 1 1 36 36 MET HG2 H 1 2.317 0.003 . 2 . . . . 36 M HG2 . 15634 1 412 . 1 1 36 36 MET HG3 H 1 2.686 0.002 . 2 . . . . 36 M HG3 . 15634 1 413 . 1 1 36 36 MET CA C 13 59.85 0.03 . 1 . . . . 36 M CA . 15634 1 414 . 1 1 36 36 MET CB C 13 33.73 0.03 . 1 . . . . 36 M CB . 15634 1 415 . 1 1 36 36 MET CG C 13 32.574 0.033 . 1 . . . . 36 M CG . 15634 1 416 . 1 1 36 36 MET N N 15 119.641 0.002 . 1 . . . . 36 M N . 15634 1 417 . 1 1 37 37 LEU HA H 1 3.415 0.006 . 1 . . . . 37 L HA . 15634 1 418 . 1 1 37 37 LEU HB2 H 1 -0.842 0.002 . 2 . . . . 37 L HB2 . 15634 1 419 . 1 1 37 37 LEU HB3 H 1 0.945 0.009 . 2 . . . . 37 L HB3 . 15634 1 420 . 1 1 37 37 LEU HD11 H 1 -0.503 0.002 . 2 . . . . 37 L HD1# . 15634 1 421 . 1 1 37 37 LEU HD12 H 1 -0.503 0.002 . 2 . . . . 37 L HD1# . 15634 1 422 . 1 1 37 37 LEU HD13 H 1 -0.503 0.002 . 2 . . . . 37 L HD1# . 15634 1 423 . 1 1 37 37 LEU HD21 H 1 0.032 0.001 . 2 . . . . 37 L HD2# . 15634 1 424 . 1 1 37 37 LEU HD22 H 1 0.032 0.001 . 2 . . . . 37 L HD2# . 15634 1 425 . 1 1 37 37 LEU HD23 H 1 0.032 0.001 . 2 . . . . 37 L HD2# . 15634 1 426 . 1 1 37 37 LEU HG H 1 1.088 0.002 . 1 . . . . 37 L HG . 15634 1 427 . 1 1 37 37 LEU C C 13 178.538 0.03 . 1 . . . . 37 L C . 15634 1 428 . 1 1 37 37 LEU CA C 13 57.762 0.03 . 1 . . . . 37 L CA . 15634 1 429 . 1 1 37 37 LEU CB C 13 39.313 0.019 . 1 . . . . 37 L CB . 15634 1 430 . 1 1 37 37 LEU CD1 C 13 24.036 0.03 . 2 . . . . 37 L CD1 . 15634 1 431 . 1 1 37 37 LEU CD2 C 13 20.396 0.03 . 2 . . . . 37 L CD2 . 15634 1 432 . 1 1 37 37 LEU CG C 13 25.604 0.03 . 1 . . . . 37 L CG . 15634 1 433 . 1 1 38 38 GLU H H 1 7.787 0.005 . 1 . . . . 38 E HN . 15634 1 434 . 1 1 38 38 GLU HA H 1 4.022 0.003 . 1 . . . . 38 E HA . 15634 1 435 . 1 1 38 38 GLU HB2 H 1 2.076 0.002 . 1 . . . . 38 E HB# . 15634 1 436 . 1 1 38 38 GLU HB3 H 1 2.076 0.002 . 1 . . . . 38 E HB# . 15634 1 437 . 1 1 38 38 GLU HG2 H 1 2.282 0.005 . 2 . . . . 38 E HG2 . 15634 1 438 . 1 1 38 38 GLU HG3 H 1 2.534 0.002 . 2 . . . . 38 E HG3 . 15634 1 439 . 1 1 38 38 GLU C C 13 180.188 0.03 . 1 . . . . 38 E C . 15634 1 440 . 1 1 38 38 GLU CA C 13 59.803 0.03 . 1 . . . . 38 E CA . 15634 1 441 . 1 1 38 38 GLU CB C 13 28.989 0.03 . 1 . . . . 38 E CB . 15634 1 442 . 1 1 38 38 GLU CG C 13 37.026 0.095 . 1 . . . . 38 E CG . 15634 1 443 . 1 1 38 38 GLU N N 15 117.345 0.005 . 1 . . . . 38 E N . 15634 1 444 . 1 1 39 39 ARG H H 1 7.818 0.003 . 1 . . . . 39 R HN . 15634 1 445 . 1 1 39 39 ARG HA H 1 4.167 0.002 . 1 . . . . 39 R HA . 15634 1 446 . 1 1 39 39 ARG HB2 H 1 1.955 0.003 . 1 . . . . 39 R HB# . 15634 1 447 . 1 1 39 39 ARG HB3 H 1 1.955 0.003 . 1 . . . . 39 R HB# . 15634 1 448 . 1 1 39 39 ARG HD2 H 1 3.182 0.002 . 1 . . . . 39 R HD# . 15634 1 449 . 1 1 39 39 ARG HD3 H 1 3.182 0.002 . 1 . . . . 39 R HD# . 15634 1 450 . 1 1 39 39 ARG HG2 H 1 1.629 0.001 . 2 . . . . 39 R HG2 . 15634 1 451 . 1 1 39 39 ARG HG3 H 1 1.752 0.002 . 2 . . . . 39 R HG3 . 15634 1 452 . 1 1 39 39 ARG C C 13 179.284 0.03 . 1 . . . . 39 R C . 15634 1 453 . 1 1 39 39 ARG CA C 13 59.151 0.03 . 1 . . . . 39 R CA . 15634 1 454 . 1 1 39 39 ARG CB C 13 29.864 0.03 . 1 . . . . 39 R CB . 15634 1 455 . 1 1 39 39 ARG CD C 13 43.57 0.03 . 1 . . . . 39 R CD . 15634 1 456 . 1 1 39 39 ARG CG C 13 26.772 0.03 . 1 . . . . 39 R CG . 15634 1 457 . 1 1 39 39 ARG N N 15 121.148 0.013 . 1 . . . . 39 R N . 15634 1 458 . 1 1 40 40 MET H H 1 8.579 0.011 . 1 . . . . 40 M HN . 15634 1 459 . 1 1 40 40 MET HA H 1 3.959 0.003 . 1 . . . . 40 M HA . 15634 1 460 . 1 1 40 40 MET HB2 H 1 1.954 0.003 . 1 . . . . 40 M HB# . 15634 1 461 . 1 1 40 40 MET HB3 H 1 1.954 0.003 . 1 . . . . 40 M HB# . 15634 1 462 . 1 1 40 40 MET HG2 H 1 2.145 0.001 . 2 . . . . 40 M HG2 . 15634 1 463 . 1 1 40 40 MET HG3 H 1 2.839 0.002 . 2 . . . . 40 M HG3 . 15634 1 464 . 1 1 40 40 MET C C 13 178.648 0.03 . 1 . . . . 40 M C . 15634 1 465 . 1 1 40 40 MET CA C 13 59.76 0.03 . 1 . . . . 40 M CA . 15634 1 466 . 1 1 40 40 MET CB C 13 35.489 0.03 . 1 . . . . 40 M CB . 15634 1 467 . 1 1 40 40 MET CG C 13 34.194 0.04 . 1 . . . . 40 M CG . 15634 1 468 . 1 1 40 40 MET N N 15 118.449 0.04 . 1 . . . . 40 M N . 15634 1 469 . 1 1 41 41 GLU H H 1 9.137 0.006 . 1 . . . . 41 E HN . 15634 1 470 . 1 1 41 41 GLU HA H 1 4.247 0.003 . 1 . . . . 41 E HA . 15634 1 471 . 1 1 41 41 GLU HB2 H 1 2.317 0.004 . 2 . . . . 41 E HB2 . 15634 1 472 . 1 1 41 41 GLU HB3 H 1 2.584 0.017 . 2 . . . . 41 E HB3 . 15634 1 473 . 1 1 41 41 GLU HG2 H 1 2.438 0.002 . 1 . . . . 41 E HG# . 15634 1 474 . 1 1 41 41 GLU HG3 H 1 2.438 0.002 . 1 . . . . 41 E HG# . 15634 1 475 . 1 1 41 41 GLU C C 13 180.709 0.03 . 1 . . . . 41 E C . 15634 1 476 . 1 1 41 41 GLU CA C 13 59.372 0.014 . 1 . . . . 41 E CA . 15634 1 477 . 1 1 41 41 GLU CB C 13 30.16 0.03 . 1 . . . . 41 E CB . 15634 1 478 . 1 1 41 41 GLU CG C 13 35.561 0.03 . 1 . . . . 41 E CG . 15634 1 479 . 1 1 41 41 GLU N N 15 125.771 0.035 . 1 . . . . 41 E N . 15634 1 480 . 1 1 42 42 ALA H H 1 8.039 0.03 . 1 . . . . 42 A HN . 15634 1 481 . 1 1 42 42 ALA HA H 1 4.251 0.001 . 1 . . . . 42 A HA . 15634 1 482 . 1 1 42 42 ALA HB1 H 1 1.602 0.001 . 1 . . . . 42 A HB# . 15634 1 483 . 1 1 42 42 ALA HB2 H 1 1.602 0.001 . 1 . . . . 42 A HB# . 15634 1 484 . 1 1 42 42 ALA HB3 H 1 1.602 0.001 . 1 . . . . 42 A HB# . 15634 1 485 . 1 1 42 42 ALA C C 13 179.776 0.03 . 1 . . . . 42 A C . 15634 1 486 . 1 1 42 42 ALA CA C 13 55.01 0.03 . 1 . . . . 42 A CA . 15634 1 487 . 1 1 42 42 ALA CB C 13 17.81 0.03 . 1 . . . . 42 A CB . 15634 1 488 . 1 1 42 42 ALA N N 15 125.139 0.011 . 1 . . . . 42 A N . 15634 1 489 . 1 1 43 43 MET H H 1 7.654 0.003 . 1 . . . . 43 M HN . 15634 1 490 . 1 1 43 43 MET HA H 1 4.403 0.006 . 1 . . . . 43 M HA . 15634 1 491 . 1 1 43 43 MET HB2 H 1 2.034 0.006 . 2 . . . . 43 M HB2 . 15634 1 492 . 1 1 43 43 MET HB3 H 1 2.369 0.002 . 2 . . . . 43 M HB3 . 15634 1 493 . 1 1 43 43 MET HG2 H 1 2.624 0.004 . 2 . . . . 43 M HG2 . 15634 1 494 . 1 1 43 43 MET HG3 H 1 2.817 0.004 . 2 . . . . 43 M HG3 . 15634 1 495 . 1 1 43 43 MET C C 13 176.446 0.03 . 1 . . . . 43 M C . 15634 1 496 . 1 1 43 43 MET CA C 13 56.19 0.03 . 1 . . . . 43 M CA . 15634 1 497 . 1 1 43 43 MET CB C 13 34.973 0.039 . 1 . . . . 43 M CB . 15634 1 498 . 1 1 43 43 MET CG C 13 32.03 0.03 . 1 . . . . 43 M CG . 15634 1 499 . 1 1 43 43 MET N N 15 113.692 0.022 . 1 . . . . 43 M N . 15634 1 500 . 1 1 44 44 GLY H H 1 8.037 0.001 . 1 . . . . 44 G HN . 15634 1 501 . 1 1 44 44 GLY HA2 H 1 4.05 0.012 . 2 . . . . 44 G HA1 . 15634 1 502 . 1 1 44 44 GLY HA3 H 1 4.2 0.03 . 2 . . . . 44 G HA2 . 15634 1 503 . 1 1 44 44 GLY C C 13 175.127 0.03 . 1 . . . . 44 G C . 15634 1 504 . 1 1 44 44 GLY CA C 13 45.98 0.03 . 1 . . . . 44 G CA . 15634 1 505 . 1 1 44 44 GLY N N 15 107.666 0.01 . 1 . . . . 44 G N . 15634 1 506 . 1 1 45 45 LYS H H 1 8.304 0.003 . 1 . . . . 45 K HN . 15634 1 507 . 1 1 45 45 LYS HA H 1 4.509 0.002 . 1 . . . . 45 K HA . 15634 1 508 . 1 1 45 45 LYS HB2 H 1 1.713 0.03 . 2 . . . . 45 K HB2 . 15634 1 509 . 1 1 45 45 LYS HB3 H 1 1.896 0.03 . 2 . . . . 45 K HB3 . 15634 1 510 . 1 1 45 45 LYS C C 13 177.8 0.03 . 1 . . . . 45 K C . 15634 1 511 . 1 1 45 45 LYS CA C 13 56.52 0.03 . 1 . . . . 45 K CA . 15634 1 512 . 1 1 45 45 LYS CB C 13 34.62 0.03 . 1 . . . . 45 K CB . 15634 1 513 . 1 1 45 45 LYS N N 15 114.825 0.003 . 1 . . . . 45 K N . 15634 1 514 . 1 1 46 46 VAL H H 1 7.094 0.002 . 1 . . . . 46 V HN . 15634 1 515 . 1 1 46 46 VAL HA H 1 5.284 0.004 . 1 . . . . 46 V HA . 15634 1 516 . 1 1 46 46 VAL HB H 1 2.311 0.001 . 1 . . . . 46 V HB . 15634 1 517 . 1 1 46 46 VAL HG11 H 1 0.812 0.001 . 2 . . . . 46 V HG1# . 15634 1 518 . 1 1 46 46 VAL HG12 H 1 0.812 0.001 . 2 . . . . 46 V HG1# . 15634 1 519 . 1 1 46 46 VAL HG13 H 1 0.812 0.001 . 2 . . . . 46 V HG1# . 15634 1 520 . 1 1 46 46 VAL HG21 H 1 0.839 0.03 . 2 . . . . 46 V HG2# . 15634 1 521 . 1 1 46 46 VAL HG22 H 1 0.839 0.03 . 2 . . . . 46 V HG2# . 15634 1 522 . 1 1 46 46 VAL HG23 H 1 0.839 0.03 . 2 . . . . 46 V HG2# . 15634 1 523 . 1 1 46 46 VAL C C 13 173.306 0.03 . 1 . . . . 46 V C . 15634 1 524 . 1 1 46 46 VAL CA C 13 58.325 0.021 . 1 . . . . 46 V CA . 15634 1 525 . 1 1 46 46 VAL CB C 13 36.418 0.03 . 1 . . . . 46 V CB . 15634 1 526 . 1 1 46 46 VAL CG1 C 13 22.309 0.03 . 2 . . . . 46 V CG1 . 15634 1 527 . 1 1 46 46 VAL CG2 C 13 20.329 0.03 . 2 . . . . 46 V CG2 . 15634 1 528 . 1 1 46 46 VAL N N 15 109.227 0.001 . 1 . . . . 46 V N . 15634 1 529 . 1 1 47 47 VAL H H 1 9.366 0.005 . 1 . . . . 47 V HN . 15634 1 530 . 1 1 47 47 VAL HA H 1 4.756 0.001 . 1 . . . . 47 V HA . 15634 1 531 . 1 1 47 47 VAL HB H 1 1.883 0.003 . 1 . . . . 47 V HB . 15634 1 532 . 1 1 47 47 VAL HG11 H 1 0.759 0.003 . 2 . . . . 47 V HG1# . 15634 1 533 . 1 1 47 47 VAL HG12 H 1 0.759 0.003 . 2 . . . . 47 V HG1# . 15634 1 534 . 1 1 47 47 VAL HG13 H 1 0.759 0.003 . 2 . . . . 47 V HG1# . 15634 1 535 . 1 1 47 47 VAL HG21 H 1 0.799 0.001 . 2 . . . . 47 V HG2# . 15634 1 536 . 1 1 47 47 VAL HG22 H 1 0.799 0.001 . 2 . . . . 47 V HG2# . 15634 1 537 . 1 1 47 47 VAL HG23 H 1 0.799 0.001 . 2 . . . . 47 V HG2# . 15634 1 538 . 1 1 47 47 VAL C C 13 172.433 0.03 . 1 . . . . 47 V C . 15634 1 539 . 1 1 47 47 VAL CA C 13 59.26 0.03 . 1 . . . . 47 V CA . 15634 1 540 . 1 1 47 47 VAL CB C 13 35.66 0.03 . 1 . . . . 47 V CB . 15634 1 541 . 1 1 47 47 VAL CG1 C 13 19.414 0.03 . 2 . . . . 47 V CG1 . 15634 1 542 . 1 1 47 47 VAL CG2 C 13 20.65 0.03 . 2 . . . . 47 V CG2 . 15634 1 543 . 1 1 47 47 VAL N N 15 118.266 0.03 . 1 . . . . 47 V N . 15634 1 544 . 1 1 48 48 ARG H H 1 8.268 0.009 . 1 . . . . 48 R HN . 15634 1 545 . 1 1 48 48 ARG HA H 1 4.132 0.003 . 1 . . . . 48 R HA . 15634 1 546 . 1 1 48 48 ARG HB2 H 1 0.747 0.002 . 2 . . . . 48 R HB2 . 15634 1 547 . 1 1 48 48 ARG HB3 H 1 0.857 0.004 . 2 . . . . 48 R HB3 . 15634 1 548 . 1 1 48 48 ARG HD2 H 1 2.687 0.001 . 2 . . . . 48 R HD2 . 15634 1 549 . 1 1 48 48 ARG HD3 H 1 2.779 0.001 . 2 . . . . 48 R HD3 . 15634 1 550 . 1 1 48 48 ARG HG2 H 1 0.334 0.002 . 1 . . . . 48 R HG# . 15634 1 551 . 1 1 48 48 ARG HG3 H 1 0.334 0.002 . 1 . . . . 48 R HG# . 15634 1 552 . 1 1 48 48 ARG C C 13 176.285 0.03 . 1 . . . . 48 R C . 15634 1 553 . 1 1 48 48 ARG CA C 13 53.97 0.03 . 1 . . . . 48 R CA . 15634 1 554 . 1 1 48 48 ARG CB C 13 31.95 0.03 . 1 . . . . 48 R CB . 15634 1 555 . 1 1 48 48 ARG CD C 13 42.831 0.021 . 1 . . . . 48 R CD . 15634 1 556 . 1 1 48 48 ARG CG C 13 25.851 0.036 . 1 . . . . 48 R CG . 15634 1 557 . 1 1 48 48 ARG N N 15 123.909 0.102 . 1 . . . . 48 R N . 15634 1 558 . 1 1 49 49 ILE H H 1 9.054 0.006 . 1 . . . . 49 I HN . 15634 1 559 . 1 1 49 49 ILE HA H 1 4.16 0.003 . 1 . . . . 49 I HA . 15634 1 560 . 1 1 49 49 ILE HB H 1 1.617 0.002 . 1 . . . . 49 I HB . 15634 1 561 . 1 1 49 49 ILE HD11 H 1 0.645 0.001 . 1 . . . . 49 I HD1# . 15634 1 562 . 1 1 49 49 ILE HD12 H 1 0.645 0.001 . 1 . . . . 49 I HD1# . 15634 1 563 . 1 1 49 49 ILE HD13 H 1 0.645 0.001 . 1 . . . . 49 I HD1# . 15634 1 564 . 1 1 49 49 ILE HG12 H 1 0.933 0.001 . 2 . . . . 49 I HG12 . 15634 1 565 . 1 1 49 49 ILE HG13 H 1 1.262 0.002 . 2 . . . . 49 I HG13 . 15634 1 566 . 1 1 49 49 ILE HG21 H 1 0.789 0.002 . 1 . . . . 49 I HG2# . 15634 1 567 . 1 1 49 49 ILE HG22 H 1 0.789 0.002 . 1 . . . . 49 I HG2# . 15634 1 568 . 1 1 49 49 ILE HG23 H 1 0.789 0.002 . 1 . . . . 49 I HG2# . 15634 1 569 . 1 1 49 49 ILE C C 13 174.967 0.03 . 1 . . . . 49 I C . 15634 1 570 . 1 1 49 49 ILE CA C 13 60.17 0.03 . 1 . . . . 49 I CA . 15634 1 571 . 1 1 49 49 ILE CB C 13 40.64 0.03 . 1 . . . . 49 I CB . 15634 1 572 . 1 1 49 49 ILE CD1 C 13 13.814 0.03 . 1 . . . . 49 I CD1 . 15634 1 573 . 1 1 49 49 ILE CG1 C 13 27.094 0.002 . 1 . . . . 49 I CG1 . 15634 1 574 . 1 1 49 49 ILE CG2 C 13 17.591 0.03 . 1 . . . . 49 I CG2 . 15634 1 575 . 1 1 49 49 ILE N N 15 126.966 0.017 . 1 . . . . 49 I N . 15634 1 576 . 1 1 50 50 SER H H 1 8.565 0.014 . 1 . . . . 50 S HN . 15634 1 577 . 1 1 50 50 SER HA H 1 4.958 0.004 . 1 . . . . 50 S HA . 15634 1 578 . 1 1 50 50 SER HB2 H 1 3.727 0.002 . 1 . . . . 50 S HB# . 15634 1 579 . 1 1 50 50 SER HB3 H 1 3.727 0.002 . 1 . . . . 50 S HB# . 15634 1 580 . 1 1 50 50 SER C C 13 174.398 0.03 . 1 . . . . 50 S C . 15634 1 581 . 1 1 50 50 SER CA C 13 57.28 0.03 . 1 . . . . 50 S CA . 15634 1 582 . 1 1 50 50 SER CB C 13 64.48 0.03 . 1 . . . . 50 S CB . 15634 1 583 . 1 1 50 50 SER N N 15 120.781 0.03 . 1 . . . . 50 S N . 15634 1 584 . 1 1 51 51 GLU H H 1 8.729 0.01 . 1 . . . . 51 E HN . 15634 1 585 . 1 1 51 51 GLU HA H 1 4.525 0.005 . 1 . . . . 51 E HA . 15634 1 586 . 1 1 51 51 GLU HB2 H 1 1.902 0.005 . 2 . . . . 51 E HB2 . 15634 1 587 . 1 1 51 51 GLU HB3 H 1 2.075 0.001 . 2 . . . . 51 E HB3 . 15634 1 588 . 1 1 51 51 GLU HG2 H 1 2.177 0.002 . 1 . . . . 51 E HG# . 15634 1 589 . 1 1 51 51 GLU HG3 H 1 2.177 0.002 . 1 . . . . 51 E HG# . 15634 1 590 . 1 1 51 51 GLU C C 13 176.174 0.03 . 1 . . . . 51 E C . 15634 1 591 . 1 1 51 51 GLU CA C 13 56.04 0.03 . 1 . . . . 51 E CA . 15634 1 592 . 1 1 51 51 GLU CB C 13 31.8 0.03 . 1 . . . . 51 E CB . 15634 1 593 . 1 1 51 51 GLU CG C 13 35.827 0.03 . 1 . . . . 51 E CG . 15634 1 594 . 1 1 51 51 GLU N N 15 123.959 0.022 . 1 . . . . 51 E N . 15634 1 595 . 1 1 52 52 THR H H 1 8.467 0.016 . 1 . . . . 52 T HN . 15634 1 596 . 1 1 52 52 THR HA H 1 4.516 0.001 . 1 . . . . 52 T HA . 15634 1 597 . 1 1 52 52 THR HB H 1 4.187 0.004 . 1 . . . . 52 T HB . 15634 1 598 . 1 1 52 52 THR HG21 H 1 1.135 0.001 . 1 . . . . 52 T HG2# . 15634 1 599 . 1 1 52 52 THR HG22 H 1 1.135 0.001 . 1 . . . . 52 T HG2# . 15634 1 600 . 1 1 52 52 THR HG23 H 1 1.135 0.001 . 1 . . . . 52 T HG2# . 15634 1 601 . 1 1 52 52 THR C C 13 174.657 0.03 . 1 . . . . 52 T C . 15634 1 602 . 1 1 52 52 THR CA C 13 61.62 0.03 . 1 . . . . 52 T CA . 15634 1 603 . 1 1 52 52 THR CB C 13 69.993 0.03 . 1 . . . . 52 T CB . 15634 1 604 . 1 1 52 52 THR CG2 C 13 21.355 0.03 . 1 . . . . 52 T CG2 . 15634 1 605 . 1 1 52 52 THR N N 15 115.894 0.081 . 1 . . . . 52 T N . 15634 1 606 . 1 1 53 53 SER H H 1 8.481 0.016 . 1 . . . . 53 S HN . 15634 1 607 . 1 1 53 53 SER HA H 1 4.455 0.002 . 1 . . . . 53 S HA . 15634 1 608 . 1 1 53 53 SER HB2 H 1 3.825 0.001 . 2 . . . . 53 S HB2 . 15634 1 609 . 1 1 53 53 SER HB3 H 1 3.871 0.001 . 2 . . . . 53 S HB3 . 15634 1 610 . 1 1 53 53 SER C C 13 174.648 0.03 . 1 . . . . 53 S C . 15634 1 611 . 1 1 53 53 SER CA C 13 58.41 0.03 . 1 . . . . 53 S CA . 15634 1 612 . 1 1 53 53 SER CB C 13 63.98 0.03 . 1 . . . . 53 S CB . 15634 1 613 . 1 1 53 53 SER N N 15 118.733 0.019 . 1 . . . . 53 S N . 15634 1 614 . 1 1 54 54 GLU H H 1 8.559 0.013 . 1 . . . . 54 E HN . 15634 1 615 . 1 1 54 54 GLU HA H 1 4.216 0.03 . 1 . . . . 54 E HA . 15634 1 616 . 1 1 54 54 GLU HB2 H 1 1.922 0.011 . 2 . . . . 54 E HB2 . 15634 1 617 . 1 1 54 54 GLU HB3 H 1 2.028 0.003 . 2 . . . . 54 E HB3 . 15634 1 618 . 1 1 54 54 GLU HG2 H 1 2.248 0.002 . 1 . . . . 54 E HG# . 15634 1 619 . 1 1 54 54 GLU HG3 H 1 2.248 0.002 . 1 . . . . 54 E HG# . 15634 1 620 . 1 1 54 54 GLU C C 13 177.204 0.03 . 1 . . . . 54 E C . 15634 1 621 . 1 1 54 54 GLU CA C 13 56.97 0.03 . 1 . . . . 54 E CA . 15634 1 622 . 1 1 54 54 GLU CB C 13 30.101 0.03 . 1 . . . . 54 E CB . 15634 1 623 . 1 1 54 54 GLU CG C 13 36.059 0.03 . 1 . . . . 54 E CG . 15634 1 624 . 1 1 54 54 GLU N N 15 122.592 0.009 . 1 . . . . 54 E N . 15634 1 625 . 1 1 55 55 GLY H H 1 8.471 0.01 . 1 . . . . 55 G HN . 15634 1 626 . 1 1 55 55 GLY HA2 H 1 3.925 0.03 . 1 . . . . 55 G HA# . 15634 1 627 . 1 1 55 55 GLY HA3 H 1 3.925 0.03 . 1 . . . . 55 G HA# . 15634 1 628 . 1 1 55 55 GLY C C 13 174.185 0.03 . 1 . . . . 55 G C . 15634 1 629 . 1 1 55 55 GLY CA C 13 45.37 0.03 . 1 . . . . 55 G CA . 15634 1 630 . 1 1 55 55 GLY N N 15 109.808 0.029 . 1 . . . . 55 G N . 15634 1 631 . 1 1 56 56 CYS H H 1 8.22 0.012 . 1 . . . . 56 C HN . 15634 1 632 . 1 1 56 56 CYS HA H 1 4.477 0.008 . 1 . . . . 56 C HA . 15634 1 633 . 1 1 56 56 CYS HB2 H 1 2.877 0.03 . 1 . . . . 56 C HB# . 15634 1 634 . 1 1 56 56 CYS HB3 H 1 2.877 0.03 . 1 . . . . 56 C HB# . 15634 1 635 . 1 1 56 56 CYS C C 13 174.978 0.03 . 1 . . . . 56 C C . 15634 1 636 . 1 1 56 56 CYS CA C 13 58.55 0.03 . 1 . . . . 56 C CA . 15634 1 637 . 1 1 56 56 CYS CB C 13 27.954 0.03 . 1 . . . . 56 C CB . 15634 1 638 . 1 1 56 56 CYS N N 15 118.607 0.016 . 1 . . . . 56 C N . 15634 1 639 . 1 1 57 57 LEU H H 1 8.476 0.015 . 1 . . . . 57 L HN . 15634 1 640 . 1 1 57 57 LEU HA H 1 4.362 0.002 . 1 . . . . 57 L HA . 15634 1 641 . 1 1 57 57 LEU HB2 H 1 1.549 0.001 . 2 . . . . 57 L HB2 . 15634 1 642 . 1 1 57 57 LEU HB3 H 1 1.631 0.003 . 2 . . . . 57 L HB3 . 15634 1 643 . 1 1 57 57 LEU HD11 H 1 0.801 0.001 . 2 . . . . 57 L HD1# . 15634 1 644 . 1 1 57 57 LEU HD12 H 1 0.801 0.001 . 2 . . . . 57 L HD1# . 15634 1 645 . 1 1 57 57 LEU HD13 H 1 0.801 0.001 . 2 . . . . 57 L HD1# . 15634 1 646 . 1 1 57 57 LEU HD21 H 1 0.862 0.002 . 2 . . . . 57 L HD2# . 15634 1 647 . 1 1 57 57 LEU HD22 H 1 0.862 0.002 . 2 . . . . 57 L HD2# . 15634 1 648 . 1 1 57 57 LEU HD23 H 1 0.862 0.002 . 2 . . . . 57 L HD2# . 15634 1 649 . 1 1 57 57 LEU HG H 1 1.604 0.002 . 1 . . . . 57 L HG . 15634 1 650 . 1 1 57 57 LEU C C 13 177.748 0.03 . 1 . . . . 57 L C . 15634 1 651 . 1 1 57 57 LEU CA C 13 55.35 0.03 . 1 . . . . 57 L CA . 15634 1 652 . 1 1 57 57 LEU CB C 13 42.15 0.03 . 1 . . . . 57 L CB . 15634 1 653 . 1 1 57 57 LEU CD1 C 13 23.242 0.03 . 2 . . . . 57 L CD1 . 15634 1 654 . 1 1 57 57 LEU CD2 C 13 24.784 0.03 . 2 . . . . 57 L CD2 . 15634 1 655 . 1 1 57 57 LEU CG C 13 26.623 0.03 . 1 . . . . 57 L CG . 15634 1 656 . 1 1 57 57 LEU N N 15 124.534 0.001 . 1 . . . . 57 L N . 15634 1 657 . 1 1 58 58 SER H H 1 8.335 0.014 . 1 . . . . 58 S HN . 15634 1 658 . 1 1 58 58 SER HA H 1 4.372 0.03 . 1 . . . . 58 S HA . 15634 1 659 . 1 1 58 58 SER HB2 H 1 3.819 0.006 . 2 . . . . 58 S HB2 . 15634 1 660 . 1 1 58 58 SER HB3 H 1 3.87 0.03 . 2 . . . . 58 S HB3 . 15634 1 661 . 1 1 58 58 SER C C 13 175.244 0.03 . 1 . . . . 58 S C . 15634 1 662 . 1 1 58 58 SER CA C 13 58.66 0.03 . 1 . . . . 58 S CA . 15634 1 663 . 1 1 58 58 SER CB C 13 63.82 0.03 . 1 . . . . 58 S CB . 15634 1 664 . 1 1 58 58 SER N N 15 116.328 0.02 . 1 . . . . 58 S N . 15634 1 665 . 1 1 59 59 GLY H H 1 8.487 0.014 . 1 . . . . 59 G HN . 15634 1 666 . 1 1 59 59 GLY HA2 H 1 3.982 0.002 . 1 . . . . 59 G HA# . 15634 1 667 . 1 1 59 59 GLY HA3 H 1 3.982 0.002 . 1 . . . . 59 G HA# . 15634 1 668 . 1 1 59 59 GLY C C 13 174.414 0.03 . 1 . . . . 59 G C . 15634 1 669 . 1 1 59 59 GLY CA C 13 45.5 0.03 . 1 . . . . 59 G CA . 15634 1 670 . 1 1 59 59 GLY N N 15 111.115 0.007 . 1 . . . . 59 G N . 15634 1 671 . 1 1 60 60 SER H H 1 8.232 0.004 . 1 . . . . 60 S HN . 15634 1 672 . 1 1 60 60 SER HA H 1 4.425 0.002 . 1 . . . . 60 S HA . 15634 1 673 . 1 1 60 60 SER HB2 H 1 3.825 0.03 . 2 . . . . 60 S HB2 . 15634 1 674 . 1 1 60 60 SER HB3 H 1 3.869 0.03 . 2 . . . . 60 S HB3 . 15634 1 675 . 1 1 60 60 SER C C 13 174.639 0.03 . 1 . . . . 60 S C . 15634 1 676 . 1 1 60 60 SER CA C 13 58.48 0.03 . 1 . . . . 60 S CA . 15634 1 677 . 1 1 60 60 SER CB C 13 63.94 0.03 . 1 . . . . 60 S CB . 15634 1 678 . 1 1 60 60 SER N N 15 115.439 0.007 . 1 . . . . 60 S N . 15634 1 679 . 1 1 61 61 CYS H H 1 8.413 0.006 . 1 . . . . 61 C HN . 15634 1 680 . 1 1 61 61 CYS HA H 1 4.5 0.003 . 1 . . . . 61 C HA . 15634 1 681 . 1 1 61 61 CYS HB2 H 1 2.916 0.004 . 1 . . . . 61 C HB# . 15634 1 682 . 1 1 61 61 CYS HB3 H 1 2.916 0.004 . 1 . . . . 61 C HB# . 15634 1 683 . 1 1 61 61 CYS C C 13 174.798 0.03 . 1 . . . . 61 C C . 15634 1 684 . 1 1 61 61 CYS CA C 13 58.58 0.03 . 1 . . . . 61 C CA . 15634 1 685 . 1 1 61 61 CYS CB C 13 28.024 0.03 . 1 . . . . 61 C CB . 15634 1 686 . 1 1 61 61 CYS N N 15 120.847 0.016 . 1 . . . . 61 C N . 15634 1 687 . 1 1 62 62 LYS H H 1 8.455 0.017 . 1 . . . . 62 K HN . 15634 1 688 . 1 1 62 62 LYS HA H 1 4.279 0.005 . 1 . . . . 62 K HA . 15634 1 689 . 1 1 62 62 LYS HB2 H 1 1.709 0.002 . 2 . . . . 62 K HB2 . 15634 1 690 . 1 1 62 62 LYS HB3 H 1 1.811 0.005 . 2 . . . . 62 K HB3 . 15634 1 691 . 1 1 62 62 LYS HD2 H 1 1.629 0.002 . 1 . . . . 62 K HD# . 15634 1 692 . 1 1 62 62 LYS HD3 H 1 1.629 0.002 . 1 . . . . 62 K HD# . 15634 1 693 . 1 1 62 62 LYS HE2 H 1 2.942 0.004 . 1 . . . . 62 K HE# . 15634 1 694 . 1 1 62 62 LYS HE3 H 1 2.942 0.004 . 1 . . . . 62 K HE# . 15634 1 695 . 1 1 62 62 LYS HG2 H 1 1.393 0.001 . 1 . . . . 62 K HG# . 15634 1 696 . 1 1 62 62 LYS HG3 H 1 1.393 0.001 . 1 . . . . 62 K HG# . 15634 1 697 . 1 1 62 62 LYS C C 13 176.714 0.03 . 1 . . . . 62 K C . 15634 1 698 . 1 1 62 62 LYS CA C 13 56.377 0.03 . 1 . . . . 62 K CA . 15634 1 699 . 1 1 62 62 LYS CB C 13 32.85 0.03 . 1 . . . . 62 K CB . 15634 1 700 . 1 1 62 62 LYS CD C 13 28.935 0.03 . 1 . . . . 62 K CD . 15634 1 701 . 1 1 62 62 LYS CE C 13 42.344 0.03 . 1 . . . . 62 K CE . 15634 1 702 . 1 1 62 62 LYS CG C 13 24.622 0.03 . 1 . . . . 62 K CG . 15634 1 703 . 1 1 62 62 LYS N N 15 123.65 0.034 . 1 . . . . 62 K N . 15634 1 704 . 1 1 63 63 SER H H 1 8.256 0.007 . 1 . . . . 63 S HN . 15634 1 705 . 1 1 63 63 SER HA H 1 4.398 0.001 . 1 . . . . 63 S HA . 15634 1 706 . 1 1 63 63 SER HB2 H 1 3.823 0.002 . 2 . . . . 63 S HB2 . 15634 1 707 . 1 1 63 63 SER HB3 H 1 3.872 0.003 . 2 . . . . 63 S HB3 . 15634 1 708 . 1 1 63 63 SER C C 13 173.991 0.03 . 1 . . . . 63 S C . 15634 1 709 . 1 1 63 63 SER CA C 13 58.342 0.03 . 1 . . . . 63 S CA . 15634 1 710 . 1 1 63 63 SER CB C 13 63.69 0.03 . 1 . . . . 63 S CB . 15634 1 711 . 1 1 63 63 SER N N 15 115.756 0.025 . 1 . . . . 63 S N . 15634 1 712 . 1 1 64 64 CYS H H 1 8.263 0.005 . 1 . . . . 64 C HN . 15634 1 713 . 1 1 64 64 CYS HA H 1 4.785 0.003 . 1 . . . . 64 C HA . 15634 1 714 . 1 1 64 64 CYS HB2 H 1 2.859 0.001 . 1 . . . . 64 C HB# . 15634 1 715 . 1 1 64 64 CYS HB3 H 1 2.859 0.001 . 1 . . . . 64 C HB# . 15634 1 716 . 1 1 64 64 CYS CA C 13 56.5 0.03 . 1 . . . . 64 C CA . 15634 1 717 . 1 1 64 64 CYS CB C 13 27.69 0.03 . 1 . . . . 64 C CB . 15634 1 718 . 1 1 64 64 CYS N N 15 121.711 0.026 . 1 . . . . 64 C N . 15634 1 719 . 1 1 65 65 PRO HA H 1 4.351 0.003 . 1 . . . . 65 P HA . 15634 1 720 . 1 1 65 65 PRO HB2 H 1 1.877 0.003 . 2 . . . . 65 P HB2 . 15634 1 721 . 1 1 65 65 PRO HB3 H 1 2.269 0.001 . 2 . . . . 65 P HB3 . 15634 1 722 . 1 1 65 65 PRO HD2 H 1 3.719 0.003 . 1 . . . . 65 P HD# . 15634 1 723 . 1 1 65 65 PRO HD3 H 1 3.719 0.003 . 1 . . . . 65 P HD# . 15634 1 724 . 1 1 65 65 PRO HG2 H 1 1.976 0.002 . 1 . . . . 65 P HG# . 15634 1 725 . 1 1 65 65 PRO HG3 H 1 1.976 0.002 . 1 . . . . 65 P HG# . 15634 1 726 . 1 1 65 65 PRO C C 13 177.243 0.03 . 1 . . . . 65 P C . 15634 1 727 . 1 1 65 65 PRO CA C 13 64 0.03 . 1 . . . . 65 P CA . 15634 1 728 . 1 1 65 65 PRO CB C 13 31.92 0.004 . 1 . . . . 65 P CB . 15634 1 729 . 1 1 65 65 PRO CD C 13 50.685 0.005 . 1 . . . . 65 P CD . 15634 1 730 . 1 1 65 65 PRO CG C 13 27.258 0.004 . 1 . . . . 65 P CG . 15634 1 731 . 1 1 66 66 GLU H H 1 8.696 0.016 . 1 . . . . 66 E HN . 15634 1 732 . 1 1 66 66 GLU HA H 1 4.215 0.002 . 1 . . . . 66 E HA . 15634 1 733 . 1 1 66 66 GLU HB2 H 1 1.922 0.005 . 2 . . . . 66 E HB2 . 15634 1 734 . 1 1 66 66 GLU HB3 H 1 2.031 0.007 . 2 . . . . 66 E HB3 . 15634 1 735 . 1 1 66 66 GLU HG2 H 1 2.249 0.003 . 1 . . . . 66 E HG# . 15634 1 736 . 1 1 66 66 GLU HG3 H 1 2.249 0.003 . 1 . . . . 66 E HG# . 15634 1 737 . 1 1 66 66 GLU C C 13 177.196 0.03 . 1 . . . . 66 E C . 15634 1 738 . 1 1 66 66 GLU CA C 13 57.027 0.03 . 1 . . . . 66 E CA . 15634 1 739 . 1 1 66 66 GLU CB C 13 29.77 0.03 . 1 . . . . 66 E CB . 15634 1 740 . 1 1 66 66 GLU CG C 13 36.758 0.03 . 1 . . . . 66 E CG . 15634 1 741 . 1 1 66 66 GLU N N 15 119.828 0.026 . 1 . . . . 66 E N . 15634 1 742 . 1 1 67 67 GLY H H 1 8.325 0.004 . 1 . . . . 67 G HN . 15634 1 743 . 1 1 67 67 GLY HA2 H 1 3.851 0.03 . 2 . . . . 67 G HA1 . 15634 1 744 . 1 1 67 67 GLY HA3 H 1 3.966 0.03 . 2 . . . . 67 G HA2 . 15634 1 745 . 1 1 67 67 GLY C C 13 174.118 0.03 . 1 . . . . 67 G C . 15634 1 746 . 1 1 67 67 GLY CA C 13 45.36 0.03 . 1 . . . . 67 G CA . 15634 1 747 . 1 1 67 67 GLY N N 15 109.899 0.017 . 1 . . . . 67 G N . 15634 1 748 . 1 1 68 68 LYS H H 1 8.108 0.014 . 1 . . . . 68 K HN . 15634 1 749 . 1 1 68 68 LYS HA H 1 4.284 0.003 . 1 . . . . 68 K HA . 15634 1 750 . 1 1 68 68 LYS HB2 H 1 1.706 0.001 . 2 . . . . 68 K HB2 . 15634 1 751 . 1 1 68 68 LYS HB3 H 1 1.792 0.008 . 2 . . . . 68 K HB3 . 15634 1 752 . 1 1 68 68 LYS HD2 H 1 1.623 0.002 . 1 . . . . 68 K HD# . 15634 1 753 . 1 1 68 68 LYS HD3 H 1 1.623 0.002 . 1 . . . . 68 K HD# . 15634 1 754 . 1 1 68 68 LYS HE2 H 1 2.944 0.001 . 1 . . . . 68 K HE# . 15634 1 755 . 1 1 68 68 LYS HE3 H 1 2.944 0.001 . 1 . . . . 68 K HE# . 15634 1 756 . 1 1 68 68 LYS HG2 H 1 1.372 0.004 . 1 . . . . 68 K HG# . 15634 1 757 . 1 1 68 68 LYS HG3 H 1 1.372 0.004 . 1 . . . . 68 K HG# . 15634 1 758 . 1 1 68 68 LYS C C 13 176.386 0.03 . 1 . . . . 68 K C . 15634 1 759 . 1 1 68 68 LYS CA C 13 56.377 0.03 . 1 . . . . 68 K CA . 15634 1 760 . 1 1 68 68 LYS CB C 13 33.22 0.03 . 1 . . . . 68 K CB . 15634 1 761 . 1 1 68 68 LYS CD C 13 28.274 0.03 . 1 . . . . 68 K CD . 15634 1 762 . 1 1 68 68 LYS CE C 13 41.172 0.03 . 1 . . . . 68 K CE . 15634 1 763 . 1 1 68 68 LYS CG C 13 24.172 0.03 . 1 . . . . 68 K CG . 15634 1 764 . 1 1 68 68 LYS N N 15 120.632 0.018 . 1 . . . . 68 K N . 15634 1 765 . 1 1 69 69 ALA H H 1 8.313 0.014 . 1 . . . . 69 A HN . 15634 1 766 . 1 1 69 69 ALA HA H 1 4.247 0.003 . 1 . . . . 69 A HA . 15634 1 767 . 1 1 69 69 ALA HB1 H 1 1.339 0.001 . 1 . . . . 69 A HB# . 15634 1 768 . 1 1 69 69 ALA HB2 H 1 1.339 0.001 . 1 . . . . 69 A HB# . 15634 1 769 . 1 1 69 69 ALA HB3 H 1 1.339 0.001 . 1 . . . . 69 A HB# . 15634 1 770 . 1 1 69 69 ALA C C 13 177.612 0.03 . 1 . . . . 69 A C . 15634 1 771 . 1 1 69 69 ALA CA C 13 52.45 0.03 . 1 . . . . 69 A CA . 15634 1 772 . 1 1 69 69 ALA CB C 13 19.066 0.03 . 1 . . . . 69 A CB . 15634 1 773 . 1 1 69 69 ALA N N 15 124.844 0.034 . 1 . . . . 69 A N . 15634 1 774 . 1 1 70 70 ALA H H 1 8.25 0.015 . 1 . . . . 70 A HN . 15634 1 775 . 1 1 70 70 ALA HA H 1 4.247 0.005 . 1 . . . . 70 A HA . 15634 1 776 . 1 1 70 70 ALA HB1 H 1 1.34 0.004 . 1 . . . . 70 A HB# . 15634 1 777 . 1 1 70 70 ALA HB2 H 1 1.34 0.004 . 1 . . . . 70 A HB# . 15634 1 778 . 1 1 70 70 ALA HB3 H 1 1.34 0.004 . 1 . . . . 70 A HB# . 15634 1 779 . 1 1 70 70 ALA C C 13 177.639 0.03 . 1 . . . . 70 A C . 15634 1 780 . 1 1 70 70 ALA CA C 13 52.45 0.03 . 1 . . . . 70 A CA . 15634 1 781 . 1 1 70 70 ALA CB C 13 19.271 0.03 . 1 . . . . 70 A CB . 15634 1 782 . 1 1 70 70 ALA N N 15 122.965 0.027 . 1 . . . . 70 A N . 15634 1 783 . 1 1 71 71 CYS H H 1 8.286 0.013 . 1 . . . . 71 C HN . 15634 1 784 . 1 1 71 71 CYS HA H 1 4.458 0.003 . 1 . . . . 71 C HA . 15634 1 785 . 1 1 71 71 CYS HB2 H 1 2.871 0.001 . 1 . . . . 71 C HB# . 15634 1 786 . 1 1 71 71 CYS HB3 H 1 2.871 0.001 . 1 . . . . 71 C HB# . 15634 1 787 . 1 1 71 71 CYS C C 13 174.095 0.03 . 1 . . . . 71 C C . 15634 1 788 . 1 1 71 71 CYS CA C 13 58.26 0.03 . 1 . . . . 71 C CA . 15634 1 789 . 1 1 71 71 CYS CB C 13 28.32 0.03 . 1 . . . . 71 C CB . 15634 1 790 . 1 1 71 71 CYS N N 15 118.343 0.035 . 1 . . . . 71 C N . 15634 1 791 . 1 1 72 72 ARG H H 1 8.43 0.01 . 1 . . . . 72 R HN . 15634 1 792 . 1 1 72 72 ARG HA H 1 4.452 0.003 . 1 . . . . 72 R HA . 15634 1 793 . 1 1 72 72 ARG HB2 H 1 1.663 0.002 . 2 . . . . 72 R HB2 . 15634 1 794 . 1 1 72 72 ARG HB3 H 1 1.734 0.003 . 2 . . . . 72 R HB3 . 15634 1 795 . 1 1 72 72 ARG HD2 H 1 3.096 0.007 . 1 . . . . 72 R HD# . 15634 1 796 . 1 1 72 72 ARG HD3 H 1 3.096 0.007 . 1 . . . . 72 R HD# . 15634 1 797 . 1 1 72 72 ARG HG2 H 1 1.455 0.029 . 2 . . . . 72 R HG2 . 15634 1 798 . 1 1 72 72 ARG HG3 H 1 1.542 0.001 . 2 . . . . 72 R HG3 . 15634 1 799 . 1 1 72 72 ARG C C 13 175.725 0.03 . 1 . . . . 72 R C . 15634 1 800 . 1 1 72 72 ARG CA C 13 55.88 0.03 . 1 . . . . 72 R CA . 15634 1 801 . 1 1 72 72 ARG CB C 13 31.27 0.03 . 1 . . . . 72 R CB . 15634 1 802 . 1 1 72 72 ARG CD C 13 43.188 0.03 . 1 . . . . 72 R CD . 15634 1 803 . 1 1 72 72 ARG CG C 13 27.172 0.03 . 1 . . . . 72 R CG . 15634 1 804 . 1 1 72 72 ARG N N 15 123.863 0.073 . 1 . . . . 72 R N . 15634 1 805 . 1 1 73 73 GLN H H 1 8.587 0.011 . 1 . . . . 73 Q HN . 15634 1 806 . 1 1 73 73 GLN HA H 1 4.276 0.006 . 1 . . . . 73 Q HA . 15634 1 807 . 1 1 73 73 GLN HB2 H 1 1.513 0.001 . 2 . . . . 73 Q HB2 . 15634 1 808 . 1 1 73 73 GLN HB3 H 1 1.742 0.002 . 2 . . . . 73 Q HB3 . 15634 1 809 . 1 1 73 73 GLN HG2 H 1 1.976 0.001 . 1 . . . . 73 Q HG# . 15634 1 810 . 1 1 73 73 GLN HG3 H 1 1.976 0.001 . 1 . . . . 73 Q HG# . 15634 1 811 . 1 1 73 73 GLN C C 13 174.225 0.03 . 1 . . . . 73 Q C . 15634 1 812 . 1 1 73 73 GLN CA C 13 55.26 0.03 . 1 . . . . 73 Q CA . 15634 1 813 . 1 1 73 73 GLN CB C 13 31.086 0.004 . 1 . . . . 73 Q CB . 15634 1 814 . 1 1 73 73 GLN CG C 13 34.096 0.03 . 1 . . . . 73 Q CG . 15634 1 815 . 1 1 73 73 GLN N N 15 123.367 0.037 . 1 . . . . 73 Q N . 15634 1 816 . 1 1 74 74 GLU H H 1 8.409 0.013 . 1 . . . . 74 E HN . 15634 1 817 . 1 1 74 74 GLU HA H 1 4.734 0.002 . 1 . . . . 74 E HA . 15634 1 818 . 1 1 74 74 GLU HB2 H 1 1.66 0.003 . 1 . . . . 74 E HB# . 15634 1 819 . 1 1 74 74 GLU HB3 H 1 1.66 0.003 . 1 . . . . 74 E HB# . 15634 1 820 . 1 1 74 74 GLU HG2 H 1 1.796 0.002 . 2 . . . . 74 E HG2 . 15634 1 821 . 1 1 74 74 GLU HG3 H 1 1.867 0.001 . 2 . . . . 74 E HG3 . 15634 1 822 . 1 1 74 74 GLU C C 13 174.537 0.03 . 1 . . . . 74 E C . 15634 1 823 . 1 1 74 74 GLU CA C 13 55.1 0.03 . 1 . . . . 74 E CA . 15634 1 824 . 1 1 74 74 GLU CB C 13 32.32 0.03 . 1 . . . . 74 E CB . 15634 1 825 . 1 1 74 74 GLU CG C 13 36.422 0.03 . 1 . . . . 74 E CG . 15634 1 826 . 1 1 74 74 GLU N N 15 122.838 0.041 . 1 . . . . 74 E N . 15634 1 827 . 1 1 75 75 TRP H H 1 9.003 0.008 . 1 . . . . 75 W HN . 15634 1 828 . 1 1 75 75 TRP HA H 1 4.711 0.001 . 1 . . . . 75 W HA . 15634 1 829 . 1 1 75 75 TRP HB2 H 1 2.897 0.005 . 1 . . . . 75 W HB# . 15634 1 830 . 1 1 75 75 TRP HB3 H 1 2.897 0.005 . 1 . . . . 75 W HB# . 15634 1 831 . 1 1 75 75 TRP C C 13 173.739 0.03 . 1 . . . . 75 W C . 15634 1 832 . 1 1 75 75 TRP CA C 13 56.39 0.03 . 1 . . . . 75 W CA . 15634 1 833 . 1 1 75 75 TRP CB C 13 33.18 0.03 . 1 . . . . 75 W CB . 15634 1 834 . 1 1 75 75 TRP N N 15 124.658 0.029 . 1 . . . . 75 W N . 15634 1 835 . 1 1 76 76 TRP H H 1 9.028 0.008 . 1 . . . . 76 W HN . 15634 1 836 . 1 1 76 76 TRP HA H 1 5.344 0.003 . 1 . . . . 76 W HA . 15634 1 837 . 1 1 76 76 TRP HB2 H 1 2.883 0.004 . 1 . . . . 76 W HB# . 15634 1 838 . 1 1 76 76 TRP HB3 H 1 2.883 0.004 . 1 . . . . 76 W HB# . 15634 1 839 . 1 1 76 76 TRP C C 13 174.74 0.03 . 1 . . . . 76 W C . 15634 1 840 . 1 1 76 76 TRP CA C 13 55.84 0.03 . 1 . . . . 76 W CA . 15634 1 841 . 1 1 76 76 TRP CB C 13 31.842 0.009 . 1 . . . . 76 W CB . 15634 1 842 . 1 1 76 76 TRP N N 15 121.319 0.03 . 1 . . . . 76 W N . 15634 1 843 . 1 1 77 77 ALA H H 1 8.75 0.002 . 1 . . . . 77 A HN . 15634 1 844 . 1 1 77 77 ALA HA H 1 4.893 0.004 . 1 . . . . 77 A HA . 15634 1 845 . 1 1 77 77 ALA HB1 H 1 1.325 0.003 . 1 . . . . 77 A HB# . 15634 1 846 . 1 1 77 77 ALA HB2 H 1 1.325 0.003 . 1 . . . . 77 A HB# . 15634 1 847 . 1 1 77 77 ALA HB3 H 1 1.325 0.003 . 1 . . . . 77 A HB# . 15634 1 848 . 1 1 77 77 ALA C C 13 176.732 0.03 . 1 . . . . 77 A C . 15634 1 849 . 1 1 77 77 ALA CA C 13 50.35 0.03 . 1 . . . . 77 A CA . 15634 1 850 . 1 1 77 77 ALA CB C 13 23.81 0.03 . 1 . . . . 77 A CB . 15634 1 851 . 1 1 77 77 ALA N N 15 120.084 0.046 . 1 . . . . 77 A N . 15634 1 852 . 1 1 78 78 LEU H H 1 8.847 0.005 . 1 . . . . 78 L HN . 15634 1 853 . 1 1 78 78 LEU HA H 1 4.5 0.003 . 1 . . . . 78 L HA . 15634 1 854 . 1 1 78 78 LEU HB2 H 1 1.464 0.008 . 2 . . . . 78 L HB2 . 15634 1 855 . 1 1 78 78 LEU HB3 H 1 1.623 0.005 . 2 . . . . 78 L HB3 . 15634 1 856 . 1 1 78 78 LEU HD11 H 1 0.911 0.001 . 2 . . . . 78 L HD1# . 15634 1 857 . 1 1 78 78 LEU HD12 H 1 0.911 0.001 . 2 . . . . 78 L HD1# . 15634 1 858 . 1 1 78 78 LEU HD13 H 1 0.911 0.001 . 2 . . . . 78 L HD1# . 15634 1 859 . 1 1 78 78 LEU HD21 H 1 0.954 0.03 . 2 . . . . 78 L HD2# . 15634 1 860 . 1 1 78 78 LEU HD22 H 1 0.954 0.03 . 2 . . . . 78 L HD2# . 15634 1 861 . 1 1 78 78 LEU HD23 H 1 0.954 0.03 . 2 . . . . 78 L HD2# . 15634 1 862 . 1 1 78 78 LEU HG H 1 1.423 0.001 . 1 . . . . 78 L HG . 15634 1 863 . 1 1 78 78 LEU C C 13 177.131 0.03 . 1 . . . . 78 L C . 15634 1 864 . 1 1 78 78 LEU CA C 13 55.5 0.03 . 1 . . . . 78 L CA . 15634 1 865 . 1 1 78 78 LEU CB C 13 41.75 0.04 . 1 . . . . 78 L CB . 15634 1 866 . 1 1 78 78 LEU CD1 C 13 23.799 0.03 . 2 . . . . 78 L CD1 . 15634 1 867 . 1 1 78 78 LEU CD2 C 13 25.182 0.03 . 2 . . . . 78 L CD2 . 15634 1 868 . 1 1 78 78 LEU CG C 13 25.35 0.03 . 1 . . . . 78 L CG . 15634 1 869 . 1 1 78 78 LEU N N 15 118.778 0.038 . 1 . . . . 78 L N . 15634 1 870 . 1 1 79 79 ARG H H 1 7.667 0.001 . 1 . . . . 79 R HN . 15634 1 871 . 1 1 79 79 ARG HA H 1 4.203 0.063 . 1 . . . . 79 R HA . 15634 1 872 . 1 1 79 79 ARG HB2 H 1 1.213 0.002 . 2 . . . . 79 R HB2 . 15634 1 873 . 1 1 79 79 ARG HB3 H 1 1.721 0.007 . 2 . . . . 79 R HB3 . 15634 1 874 . 1 1 79 79 ARG HD2 H 1 3.033 0.004 . 1 . . . . 79 R HD# . 15634 1 875 . 1 1 79 79 ARG HD3 H 1 3.033 0.004 . 1 . . . . 79 R HD# . 15634 1 876 . 1 1 79 79 ARG HG2 H 1 1.417 0.001 . 1 . . . . 79 R HG# . 15634 1 877 . 1 1 79 79 ARG HG3 H 1 1.417 0.001 . 1 . . . . 79 R HG# . 15634 1 878 . 1 1 79 79 ARG C C 13 175.31 0.03 . 1 . . . . 79 R C . 15634 1 879 . 1 1 79 79 ARG CA C 13 55.99 0.03 . 1 . . . . 79 R CA . 15634 1 880 . 1 1 79 79 ARG CB C 13 30.9 0.03 . 1 . . . . 79 R CB . 15634 1 881 . 1 1 79 79 ARG CD C 13 43.075 0.03 . 1 . . . . 79 R CD . 15634 1 882 . 1 1 79 79 ARG CG C 13 27.317 0.03 . 1 . . . . 79 R CG . 15634 1 883 . 1 1 79 79 ARG N N 15 122.126 0.025 . 1 . . . . 79 R N . 15634 1 884 . 1 1 80 80 LEU H H 1 8.463 0.014 . 1 . . . . 80 L HN . 15634 1 885 . 1 1 80 80 LEU HA H 1 4.357 0.004 . 1 . . . . 80 L HA . 15634 1 886 . 1 1 80 80 LEU HB2 H 1 1.414 0.004 . 2 . . . . 80 L HB2 . 15634 1 887 . 1 1 80 80 LEU HB3 H 1 1.506 0.011 . 2 . . . . 80 L HB3 . 15634 1 888 . 1 1 80 80 LEU HD11 H 1 0.783 0.008 . 2 . . . . 80 L HD1# . 15634 1 889 . 1 1 80 80 LEU HD12 H 1 0.783 0.008 . 2 . . . . 80 L HD1# . 15634 1 890 . 1 1 80 80 LEU HD13 H 1 0.783 0.008 . 2 . . . . 80 L HD1# . 15634 1 891 . 1 1 80 80 LEU HD21 H 1 0.846 0.002 . 2 . . . . 80 L HD2# . 15634 1 892 . 1 1 80 80 LEU HD22 H 1 0.846 0.002 . 2 . . . . 80 L HD2# . 15634 1 893 . 1 1 80 80 LEU HD23 H 1 0.846 0.002 . 2 . . . . 80 L HD2# . 15634 1 894 . 1 1 80 80 LEU HG H 1 1.465 0.003 . 1 . . . . 80 L HG . 15634 1 895 . 1 1 80 80 LEU C C 13 176.737 0.03 . 1 . . . . 80 L C . 15634 1 896 . 1 1 80 80 LEU CA C 13 54.51 0.03 . 1 . . . . 80 L CA . 15634 1 897 . 1 1 80 80 LEU CB C 13 42.6 0.03 . 1 . . . . 80 L CB . 15634 1 898 . 1 1 80 80 LEU CD1 C 13 23.256 0.03 . 2 . . . . 80 L CD1 . 15634 1 899 . 1 1 80 80 LEU CD2 C 13 24.83 0.03 . 2 . . . . 80 L CD2 . 15634 1 900 . 1 1 80 80 LEU CG C 13 26.688 0.03 . 1 . . . . 80 L CG . 15634 1 901 . 1 1 80 80 LEU N N 15 126.653 0.032 . 1 . . . . 80 L N . 15634 1 902 . 1 1 81 81 GLU H H 1 8.44 0.012 . 1 . . . . 81 E HN . 15634 1 903 . 1 1 81 81 GLU HA H 1 4.178 0.005 . 1 . . . . 81 E HA . 15634 1 904 . 1 1 81 81 GLU HB2 H 1 1.83 0.002 . 1 . . . . 81 E HB# . 15634 1 905 . 1 1 81 81 GLU HB3 H 1 1.83 0.002 . 1 . . . . 81 E HB# . 15634 1 906 . 1 1 81 81 GLU HG2 H 1 2.106 0.001 . 2 . . . . 81 E HG2 . 15634 1 907 . 1 1 81 81 GLU HG3 H 1 2.178 0.001 . 2 . . . . 81 E HG3 . 15634 1 908 . 1 1 81 81 GLU C C 13 176.094 0.03 . 1 . . . . 81 E C . 15634 1 909 . 1 1 81 81 GLU CA C 13 56.23 0.03 . 1 . . . . 81 E CA . 15634 1 910 . 1 1 81 81 GLU CB C 13 30.534 0.03 . 1 . . . . 81 E CB . 15634 1 911 . 1 1 81 81 GLU CG C 13 35.808 0.03 . 1 . . . . 81 E CG . 15634 1 912 . 1 1 81 81 GLU N N 15 122.313 0.028 . 1 . . . . 81 E N . 15634 1 913 . 1 1 82 82 HIS H H 1 8.55 0.03 . 1 . . . . 82 H HN . 15634 1 914 . 1 1 82 82 HIS C C 13 174.475 0.03 . 1 . . . . 82 H C . 15634 1 915 . 1 1 82 82 HIS N N 15 120.049 0.03 . 1 . . . . 82 H N . 15634 1 916 . 1 1 83 83 HIS H H 1 8.526 0.03 . 1 . . . . 83 H HN . 15634 1 917 . 1 1 83 83 HIS N N 15 119.917 0.03 . 1 . . . . 83 H N . 15634 1 stop_ save_