data_18565 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18565 _Entry.Title ; Backbone and side-chain resonance assignments of the membrane localization domain from Pasteurella multocida toxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-01 _Entry.Accession_date 2012-07-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Residues 589-668 of the C1 Domain comprising the four helical bundle membrane localization domain' _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 Michael Brothers . C. . 18565 2 Brett Geissler . . . 18565 3 Grant Hisao . S. . 18565 4 Karla Satchell . J. . 18565 5 Brenda Wilson . A. . 18565 6 Chad Rienstra . M. . 18565 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18565 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 366 18565 '15N chemical shifts' 81 18565 '1H chemical shifts' 568 18565 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-05-13 2012-07-01 update BMRB 'update entry citation' 18565 1 . . 2014-02-11 2012-07-01 original author 'original release' 18565 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18562 VvMARTX 18565 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18565 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23765284 _Citation.Full_citation . _Citation.Title 'Backbone and side-chain resonance assignments of the membrane localization domain from Pasteurella multocida toxin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 221 _Citation.Page_last 224 _Citation.Year 2014 _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 Michael Brothers . C. . 18565 1 2 Brett Geissler . . . 18565 1 3 Grant Hisao . S. . 18565 1 4 Karla Satchell . J.F. . 18565 1 5 Brenda Wilson . A. . 18565 1 6 Chad Rienstra . M. . 18565 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C1 domain' 18565 1 'four helical bundle' 18565 1 'Membrane localization domain' 18565 1 'Pasteurella multocida toxin' 18565 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18565 _Assembly.ID 1 _Assembly.Name 'MLD PMT' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'MLD PMT' 1 $MLD_PMT A . yes native no no . . . 18565 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Membrane localization to anionic phospholipids. Is believed to target effector domains (C2 and C3 domains) to inner cell leaflet.' 18565 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MLD_PMT _Entity.Sf_category entity _Entity.Sf_framecode MLD_PMT _Entity.Entry_ID 18565 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MLD_PMT _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGVWTPEVLKARASVIGKPI GESYKRILAKLQRIHNSNIL DERQGLMHELMELIDLYEES QPSSERLNAFRELRTQLEKA LGLEHHHHHH ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2EBF . "Crystal Structures Reveal A Thiol-Protease Like Catalytic Triad In The C-Terminal Region Of Pasteurella Multocida Toxin" . . . . . 91.11 746 98.78 98.78 6.13e-45 . . . . 18565 1 2 no PDB 2EBH . "Crystal Structures Reveal A Thiol-Protease Like Catalytic Triad In The C-Terminal Region Of Pasteurella Multocida Toxin" . . . . . 91.11 746 98.78 98.78 6.26e-45 . . . . 18565 1 3 no PDB 2EC5 . "Crystal Structures Reveal A Thiol-Protease Like Catalytic Triad In The C-Terminal Region Of Pasteurella Multocida Toxin" . . . . . 91.11 746 98.78 98.78 6.26e-45 . . . . 18565 1 4 no EMBL CAA35885 . "unnamed protein product [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.73e-44 . . . . 18565 1 5 no EMBL CAA36717 . "unnamed protein product [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.63e-44 . . . . 18565 1 6 no EMBL CAA40921 . "mutogenic toxin [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.62e-44 . . . . 18565 1 7 no EMBL CAA82233 . "mitogenic toxin [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.62e-44 . . . . 18565 1 8 no EMBL CAD92744 . "mitogenic toxin [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.78e-44 . . . . 18565 1 9 no GB AAL55665 . "ToxA [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.62e-44 . . . . 18565 1 10 no GB AAW57319 . "ToxA [Pasteurella multocida]" . . . . . 91.11 1285 97.56 98.78 9.58e-44 . . . . 18565 1 11 no GB AAX76908 . "ToxA [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.73e-44 . . . . 18565 1 12 no GB ABR23002 . "dermonecrotic toxin [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.62e-44 . . . . 18565 1 13 no GB ACG56672 . "ToxA [uncultured Pasteurella sp.]" . . . . . 91.11 1285 97.56 97.56 2.11e-43 . . . . 18565 1 14 no PRF 1703272A . "mitogenic toxin" . . . . . 91.11 1285 98.78 98.78 1.62e-44 . . . . 18565 1 15 no REF WP_015691094 . "dermonecrotic toxin [Pasteurella multocida]" . . . . . 91.11 1285 98.78 98.78 1.62e-44 . . . . 18565 1 16 no SP P17452 . "RecName: Full=Dermonecrotic toxin; Short=DNT; AltName: Full=Mitogenic toxin; AltName: Full=PMT" . . . . . 91.11 1285 98.78 98.78 1.62e-44 . . . . 18565 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Membrane localization to anionic phospholipids. Is believed to target effector domains (C2 and C3 domains) to inner cell leaflet.' 18565 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 1 MET . 18565 1 2 2 GLY . 18565 1 3 3 VAL . 18565 1 4 4 TRP . 18565 1 5 5 THR . 18565 1 6 6 PRO . 18565 1 7 7 GLU . 18565 1 8 8 VAL . 18565 1 9 9 LEU . 18565 1 10 10 LYS . 18565 1 11 11 ALA . 18565 1 12 12 ARG . 18565 1 13 13 ALA . 18565 1 14 14 SER . 18565 1 15 15 VAL . 18565 1 16 16 ILE . 18565 1 17 17 GLY . 18565 1 18 18 LYS . 18565 1 19 19 PRO . 18565 1 20 20 ILE . 18565 1 21 21 GLY . 18565 1 22 22 GLU . 18565 1 23 23 SER . 18565 1 24 24 TYR . 18565 1 25 25 LYS . 18565 1 26 26 ARG . 18565 1 27 27 ILE . 18565 1 28 28 LEU . 18565 1 29 29 ALA . 18565 1 30 30 LYS . 18565 1 31 31 LEU . 18565 1 32 32 GLN . 18565 1 33 33 ARG . 18565 1 34 34 ILE . 18565 1 35 35 HIS . 18565 1 36 36 ASN . 18565 1 37 37 SER . 18565 1 38 38 ASN . 18565 1 39 39 ILE . 18565 1 40 40 LEU . 18565 1 41 41 ASP . 18565 1 42 42 GLU . 18565 1 43 43 ARG . 18565 1 44 44 GLN . 18565 1 45 45 GLY . 18565 1 46 46 LEU . 18565 1 47 47 MET . 18565 1 48 48 HIS . 18565 1 49 49 GLU . 18565 1 50 50 LEU . 18565 1 51 51 MET . 18565 1 52 52 GLU . 18565 1 53 53 LEU . 18565 1 54 54 ILE . 18565 1 55 55 ASP . 18565 1 56 56 LEU . 18565 1 57 57 TYR . 18565 1 58 58 GLU . 18565 1 59 59 GLU . 18565 1 60 60 SER . 18565 1 61 61 GLN . 18565 1 62 62 PRO . 18565 1 63 63 SER . 18565 1 64 64 SER . 18565 1 65 65 GLU . 18565 1 66 66 ARG . 18565 1 67 67 LEU . 18565 1 68 68 ASN . 18565 1 69 69 ALA . 18565 1 70 70 PHE . 18565 1 71 71 ARG . 18565 1 72 72 GLU . 18565 1 73 73 LEU . 18565 1 74 74 ARG . 18565 1 75 75 THR . 18565 1 76 76 GLN . 18565 1 77 77 LEU . 18565 1 78 78 GLU . 18565 1 79 79 LYS . 18565 1 80 80 ALA . 18565 1 81 81 LEU . 18565 1 82 82 GLY . 18565 1 83 83 LEU . 18565 1 84 84 GLU . 18565 1 85 85 HIS . 18565 1 86 86 HIS . 18565 1 87 87 HIS . 18565 1 88 88 HIS . 18565 1 89 89 HIS . 18565 1 90 90 HIS . 18565 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 18565 1 . GLY 2 2 18565 1 . VAL 3 3 18565 1 . TRP 4 4 18565 1 . THR 5 5 18565 1 . PRO 6 6 18565 1 . GLU 7 7 18565 1 . VAL 8 8 18565 1 . LEU 9 9 18565 1 . LYS 10 10 18565 1 . ALA 11 11 18565 1 . ARG 12 12 18565 1 . ALA 13 13 18565 1 . SER 14 14 18565 1 . VAL 15 15 18565 1 . ILE 16 16 18565 1 . GLY 17 17 18565 1 . LYS 18 18 18565 1 . PRO 19 19 18565 1 . ILE 20 20 18565 1 . GLY 21 21 18565 1 . GLU 22 22 18565 1 . SER 23 23 18565 1 . TYR 24 24 18565 1 . LYS 25 25 18565 1 . ARG 26 26 18565 1 . ILE 27 27 18565 1 . LEU 28 28 18565 1 . ALA 29 29 18565 1 . LYS 30 30 18565 1 . LEU 31 31 18565 1 . GLN 32 32 18565 1 . ARG 33 33 18565 1 . ILE 34 34 18565 1 . HIS 35 35 18565 1 . ASN 36 36 18565 1 . SER 37 37 18565 1 . ASN 38 38 18565 1 . ILE 39 39 18565 1 . LEU 40 40 18565 1 . ASP 41 41 18565 1 . GLU 42 42 18565 1 . ARG 43 43 18565 1 . GLN 44 44 18565 1 . GLY 45 45 18565 1 . LEU 46 46 18565 1 . MET 47 47 18565 1 . HIS 48 48 18565 1 . GLU 49 49 18565 1 . LEU 50 50 18565 1 . MET 51 51 18565 1 . GLU 52 52 18565 1 . LEU 53 53 18565 1 . ILE 54 54 18565 1 . ASP 55 55 18565 1 . LEU 56 56 18565 1 . TYR 57 57 18565 1 . GLU 58 58 18565 1 . GLU 59 59 18565 1 . SER 60 60 18565 1 . GLN 61 61 18565 1 . PRO 62 62 18565 1 . SER 63 63 18565 1 . SER 64 64 18565 1 . GLU 65 65 18565 1 . ARG 66 66 18565 1 . LEU 67 67 18565 1 . ASN 68 68 18565 1 . ALA 69 69 18565 1 . PHE 70 70 18565 1 . ARG 71 71 18565 1 . GLU 72 72 18565 1 . LEU 73 73 18565 1 . ARG 74 74 18565 1 . THR 75 75 18565 1 . GLN 76 76 18565 1 . LEU 77 77 18565 1 . GLU 78 78 18565 1 . LYS 79 79 18565 1 . ALA 80 80 18565 1 . LEU 81 81 18565 1 . GLY 82 82 18565 1 . LEU 83 83 18565 1 . GLU 84 84 18565 1 . HIS 85 85 18565 1 . HIS 86 86 18565 1 . HIS 87 87 18565 1 . HIS 88 88 18565 1 . HIS 89 89 18565 1 . HIS 90 90 18565 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 18565 _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 $MLD_PMT . 747 organism . 'Pasteurella multocida' g-proteobacteria . . Bacteria . Pasteurella multocida . . . . . . . . . . . . . . . . ToxA . . . . 18565 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 18565 _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 $MLD_PMT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL-21 . . . . . . . . . . . . . . . pYC-pET . . . . . . 18565 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18565 _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 'MLD PMT' '[U-99% 13C; U-99% 15N]' . . 1 $MLD_PMT . . 1 . . mM . . . . 18565 1 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 18565 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18565 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18565 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . mM . . . . 18565 1 6 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 18565 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18565 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18565 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 18565 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 18565 1 pH 6.0 . pH 18565 1 pressure 1 . atm 18565 1 temperature 303 . K 18565 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18565 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18565 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18565 1 'data analysis' 18565 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18565 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18565 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18565 2 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 18565 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18565 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18565 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 18565 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18565 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18565 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18565 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18565 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18565 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18565 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18565 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18565 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18565 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18565 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 18565 _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 na indirect 0.251449530 . . . . . . . . . 18565 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18565 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18565 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 18565 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18565 1 2 '3D CBCA(CO)NH' . . . 18565 1 3 '3D C(CO)NH' . . . 18565 1 4 '3D HNCO' . . . 18565 1 5 '3D HNCACB' . . . 18565 1 6 '3D HCCH-TOCSY' . . . 18565 1 7 '3D HNHA' . . . 18565 1 8 '3D 1H-15N NOESY' . . . 18565 1 9 '3D 1H-15N TOCSY' . . . 18565 1 10 '3D 1H-13C NOESY' . . . 18565 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 178.045 0.000 . . . . . . 1 M C . 18565 1 2 . 1 1 2 2 GLY H H 1 8.563 0.007 . . . . . . 2 G HN . 18565 1 3 . 1 1 2 2 GLY HA2 H 1 4.039 0.014 . . . . . . 2 G HA2 . 18565 1 4 . 1 1 2 2 GLY C C 13 173.325 0.027 . . . . . . 2 G C . 18565 1 5 . 1 1 2 2 GLY CA C 13 45.135 0.059 . . . . . . 2 G CA . 18565 1 6 . 1 1 2 2 GLY N N 15 110.080 0.058 . . . . . . 2 G N . 18565 1 7 . 1 1 3 3 VAL H H 1 7.996 0.009 . . . . . . 3 V HN . 18565 1 8 . 1 1 3 3 VAL HA H 1 4.281 0.012 . . . . . . 3 V HA . 18565 1 9 . 1 1 3 3 VAL HB H 1 1.842 0.014 . . . . . . 3 V HB . 18565 1 10 . 1 1 3 3 VAL HG11 H 1 0.766 0.006 . . . . . . 3 V HG1 . 18565 1 11 . 1 1 3 3 VAL HG12 H 1 0.766 0.006 . . . . . . 3 V HG1 . 18565 1 12 . 1 1 3 3 VAL HG13 H 1 0.766 0.006 . . . . . . 3 V HG1 . 18565 1 13 . 1 1 3 3 VAL HG21 H 1 0.986 0.009 . . . . . . 3 V HG2 . 18565 1 14 . 1 1 3 3 VAL HG22 H 1 0.986 0.009 . . . . . . 3 V HG2 . 18565 1 15 . 1 1 3 3 VAL HG23 H 1 0.986 0.009 . . . . . . 3 V HG2 . 18565 1 16 . 1 1 3 3 VAL C C 13 176.855 0.006 . . . . . . 3 V C . 18565 1 17 . 1 1 3 3 VAL CA C 13 60.768 0.086 . . . . . . 3 V CA . 18565 1 18 . 1 1 3 3 VAL CB C 13 33.505 0.112 . . . . . . 3 V CB . 18565 1 19 . 1 1 3 3 VAL CG2 C 13 21.562 0.115 . . . . . . 3 V CG2 . 18565 1 20 . 1 1 3 3 VAL N N 15 120.756 0.062 . . . . . . 3 V N . 18565 1 21 . 1 1 4 4 TRP H H 1 8.811 0.006 . . . . . . 4 W HN . 18565 1 22 . 1 1 4 4 TRP HA H 1 4.925 0.012 . . . . . . 4 W HA . 18565 1 23 . 1 1 4 4 TRP HB2 H 1 3.346 0.020 . . . . . . 4 W HB2 . 18565 1 24 . 1 1 4 4 TRP HB3 H 1 3.130 0.015 . . . . . . 4 W HB3 . 18565 1 25 . 1 1 4 4 TRP HZ2 H 1 7.269 0.000 . . . . . . 4 W HZ2 . 18565 1 26 . 1 1 4 4 TRP C C 13 177.268 0.009 . . . . . . 4 W C . 18565 1 27 . 1 1 4 4 TRP CA C 13 55.953 0.100 . . . . . . 4 W CA . 18565 1 28 . 1 1 4 4 TRP CB C 13 30.498 0.051 . . . . . . 4 W CB . 18565 1 29 . 1 1 4 4 TRP N N 15 127.697 0.065 . . . . . . 4 W N . 18565 1 30 . 1 1 5 5 THR H H 1 7.426 0.010 . . . . . . 5 T HN . 18565 1 31 . 1 1 5 5 THR HA H 1 4.548 0.008 . . . . . . 5 T HA . 18565 1 32 . 1 1 5 5 THR HB H 1 4.015 0.014 . . . . . . 5 T HB . 18565 1 33 . 1 1 5 5 THR HG21 H 1 0.996 0.011 . . . . . . 5 T HG2 . 18565 1 34 . 1 1 5 5 THR HG22 H 1 0.996 0.011 . . . . . . 5 T HG2 . 18565 1 35 . 1 1 5 5 THR HG23 H 1 0.996 0.011 . . . . . . 5 T HG2 . 18565 1 36 . 1 1 5 5 THR C C 13 174.084 0.000 . . . . . . 5 T C . 18565 1 37 . 1 1 5 5 THR CA C 13 59.369 0.144 . . . . . . 5 T CA . 18565 1 38 . 1 1 5 5 THR CB C 13 67.885 0.108 . . . . . . 5 T CB . 18565 1 39 . 1 1 5 5 THR CG2 C 13 22.035 0.136 . . . . . . 5 T CG . 18565 1 40 . 1 1 5 5 THR N N 15 108.542 0.044 . . . . . . 5 T N . 18565 1 41 . 1 1 6 6 PRO HA H 1 4.129 0.008 . . . . . . 6 P HA . 18565 1 42 . 1 1 6 6 PRO HB2 H 1 2.068 0.082 . . . . . . 6 P HB2 . 18565 1 43 . 1 1 6 6 PRO HB3 H 1 2.330 0.009 . . . . . . 6 P HB3 . 18565 1 44 . 1 1 6 6 PRO HG2 H 1 1.753 0.009 . . . . . . 6 P HG2 . 18565 1 45 . 1 1 6 6 PRO HG3 H 1 2.338 0.002 . . . . . . 6 P HG3 . 18565 1 46 . 1 1 6 6 PRO HD2 H 1 3.884 0.007 . . . . . . 6 P HD1 . 18565 1 47 . 1 1 6 6 PRO HD3 H 1 3.407 0.007 . . . . . . 6 P HD2 . 18565 1 48 . 1 1 6 6 PRO C C 13 177.044 0.012 . . . . . . 6 P C . 18565 1 49 . 1 1 6 6 PRO CA C 13 66.159 0.100 . . . . . . 6 P CA . 18565 1 50 . 1 1 6 6 PRO CB C 13 31.721 0.060 . . . . . . 6 P CB . 18565 1 51 . 1 1 6 6 PRO CG C 13 28.115 0.071 . . . . . . 6 P CG . 18565 1 52 . 1 1 6 6 PRO CD C 13 50.226 0.073 . . . . . . 6 P CD . 18565 1 53 . 1 1 7 7 GLU H H 1 8.517 0.007 . . . . . . 7 E HN . 18565 1 54 . 1 1 7 7 GLU HA H 1 3.834 0.013 . . . . . . 7 E HA . 18565 1 55 . 1 1 7 7 GLU HB2 H 1 1.983 0.016 . . . . . . 7 E HB2 . 18565 1 56 . 1 1 7 7 GLU HB3 H 1 1.893 0.010 . . . . . . 7 E HB3 . 18565 1 57 . 1 1 7 7 GLU HG2 H 1 2.349 0.015 . . . . . . 7 E HG2 . 18565 1 58 . 1 1 7 7 GLU HG3 H 1 2.233 0.014 . . . . . . 7 E HG3 . 18565 1 59 . 1 1 7 7 GLU C C 13 179.172 0.014 . . . . . . 7 E C . 18565 1 60 . 1 1 7 7 GLU CA C 13 60.259 0.094 . . . . . . 7 E CA . 18565 1 61 . 1 1 7 7 GLU CB C 13 28.906 0.133 . . . . . . 7 E CB . 18565 1 62 . 1 1 7 7 GLU CG C 13 36.907 0.056 . . . . . . 7 E CG . 18565 1 63 . 1 1 7 7 GLU N N 15 114.741 0.044 . . . . . . 7 E N . 18565 1 64 . 1 1 8 8 VAL H H 1 7.220 0.007 . . . . . . 8 V HN . 18565 1 65 . 1 1 8 8 VAL HA H 1 3.496 0.012 . . . . . . 8 V HA . 18565 1 66 . 1 1 8 8 VAL HB H 1 1.728 0.012 . . . . . . 8 V HB . 18565 1 67 . 1 1 8 8 VAL HG11 H 1 0.851 0.010 . . . . . . 8 V HG1 . 18565 1 68 . 1 1 8 8 VAL HG12 H 1 0.851 0.010 . . . . . . 8 V HG1 . 18565 1 69 . 1 1 8 8 VAL HG13 H 1 0.851 0.010 . . . . . . 8 V HG1 . 18565 1 70 . 1 1 8 8 VAL HG21 H 1 0.959 0.012 . . . . . . 8 V HG2 . 18565 1 71 . 1 1 8 8 VAL HG22 H 1 0.959 0.012 . . . . . . 8 V HG2 . 18565 1 72 . 1 1 8 8 VAL HG23 H 1 0.959 0.012 . . . . . . 8 V HG2 . 18565 1 73 . 1 1 8 8 VAL C C 13 177.498 0.014 . . . . . . 8 V C . 18565 1 74 . 1 1 8 8 VAL CA C 13 66.256 0.094 . . . . . . 8 V CA . 18565 1 75 . 1 1 8 8 VAL CB C 13 31.898 0.033 . . . . . . 8 V CB . 18565 1 76 . 1 1 8 8 VAL CG1 C 13 23.087 0.095 . . . . . . 8 V CG1 . 18565 1 77 . 1 1 8 8 VAL CG2 C 13 20.179 0.063 . . . . . . 8 V CG2 . 18565 1 78 . 1 1 8 8 VAL N N 15 121.748 0.066 . . . . . . 8 V N . 18565 1 79 . 1 1 9 9 LEU H H 1 8.029 0.009 . . . . . . 9 L HN . 18565 1 80 . 1 1 9 9 LEU HA H 1 3.781 0.012 . . . . . . 9 L HA . 18565 1 81 . 1 1 9 9 LEU HB2 H 1 1.455 0.009 . . . . . . 9 L HB2 . 18565 1 82 . 1 1 9 9 LEU HB3 H 1 1.999 0.029 . . . . . . 9 L HB3 . 18565 1 83 . 1 1 9 9 LEU HG H 1 1.047 0.015 . . . . . . 9 L HG . 18565 1 84 . 1 1 9 9 LEU HD11 H 1 1.253 0.007 . . . . . . 9 L HD1 . 18565 1 85 . 1 1 9 9 LEU HD12 H 1 1.253 0.007 . . . . . . 9 L HD1 . 18565 1 86 . 1 1 9 9 LEU HD13 H 1 1.253 0.007 . . . . . . 9 L HD1 . 18565 1 87 . 1 1 9 9 LEU HD21 H 1 1.238 0.003 . . . . . . 9 L HD2 . 18565 1 88 . 1 1 9 9 LEU HD22 H 1 1.238 0.003 . . . . . . 9 L HD2 . 18565 1 89 . 1 1 9 9 LEU HD23 H 1 1.238 0.003 . . . . . . 9 L HD2 . 18565 1 90 . 1 1 9 9 LEU C C 13 177.534 0.015 . . . . . . 9 L C . 18565 1 91 . 1 1 9 9 LEU CA C 13 58.412 0.066 . . . . . . 9 L CA . 18565 1 92 . 1 1 9 9 LEU CB C 13 41.057 0.044 . . . . . . 9 L CB . 18565 1 93 . 1 1 9 9 LEU CG C 13 26.794 0.057 . . . . . . 9 L CG . 18565 1 94 . 1 1 9 9 LEU CD1 C 13 23.933 0.097 . . . . . . 9 L CD . 18565 1 95 . 1 1 9 9 LEU CD2 C 13 23.933 0.097 . . . . . . 9 L CD . 18565 1 96 . 1 1 9 9 LEU N N 15 119.589 0.091 . . . . . . 9 L N . 18565 1 97 . 1 1 10 10 LYS H H 1 8.457 0.008 . . . . . . 10 K HN . 18565 1 98 . 1 1 10 10 LYS HA H 1 4.170 0.011 . . . . . . 10 K HA . 18565 1 99 . 1 1 10 10 LYS HB2 H 1 1.765 0.065 . . . . . . 10 K HB2 . 18565 1 100 . 1 1 10 10 LYS HG2 H 1 1.375 0.010 . . . . . . 10 K HG2 . 18565 1 101 . 1 1 10 10 LYS HG3 H 1 1.646 0.011 . . . . . . 10 K HG3 . 18565 1 102 . 1 1 10 10 LYS HD2 H 1 1.595 0.005 . . . . . . 10 K HD1 . 18565 1 103 . 1 1 10 10 LYS HE2 H 1 2.757 0.018 . . . . . . 10 K HE2 . 18565 1 104 . 1 1 10 10 LYS HE3 H 1 3.075 0.011 . . . . . . 10 K HE3 . 18565 1 105 . 1 1 10 10 LYS C C 13 179.457 0.012 . . . . . . 10 K C . 18565 1 106 . 1 1 10 10 LYS CA C 13 58.778 0.072 . . . . . . 10 K CA . 18565 1 107 . 1 1 10 10 LYS CB C 13 32.645 0.063 . . . . . . 10 K CB . 18565 1 108 . 1 1 10 10 LYS CG C 13 26.197 0.095 . . . . . . 10 K CG . 18565 1 109 . 1 1 10 10 LYS CD C 13 29.601 0.069 . . . . . . 10 K CD . 18565 1 110 . 1 1 10 10 LYS CE C 13 41.762 0.106 . . . . . . 10 K CE . 18565 1 111 . 1 1 10 10 LYS N N 15 115.642 0.031 . . . . . . 10 K N . 18565 1 112 . 1 1 11 11 ALA H H 1 7.178 0.007 . . . . . . 11 A HN . 18565 1 113 . 1 1 11 11 ALA HA H 1 4.112 0.011 . . . . . . 11 A HA . 18565 1 114 . 1 1 11 11 ALA HB1 H 1 1.406 0.002 . . . . . . 11 A HB . 18565 1 115 . 1 1 11 11 ALA HB2 H 1 1.406 0.002 . . . . . . 11 A HB . 18565 1 116 . 1 1 11 11 ALA HB3 H 1 1.406 0.002 . . . . . . 11 A HB . 18565 1 117 . 1 1 11 11 ALA C C 13 180.358 0.015 . . . . . . 11 A C . 18565 1 118 . 1 1 11 11 ALA CA C 13 54.708 0.052 . . . . . . 11 A CA . 18565 1 119 . 1 1 11 11 ALA CB C 13 18.269 0.113 . . . . . . 11 A CB . 18565 1 120 . 1 1 11 11 ALA N N 15 120.063 0.037 . . . . . . 11 A N . 18565 1 121 . 1 1 12 12 ARG H H 1 8.066 0.006 . . . . . . 12 R HN . 18565 1 122 . 1 1 12 12 ARG HA H 1 4.044 0.012 . . . . . . 12 R HA . 18565 1 123 . 1 1 12 12 ARG HB2 H 1 1.625 0.016 . . . . . . 12 R HB2 . 18565 1 124 . 1 1 12 12 ARG HB3 H 1 1.404 0.008 . . . . . . 12 R HB3 . 18565 1 125 . 1 1 12 12 ARG HG2 H 1 0.638 0.016 . . . . . . 12 R HG2 . 18565 1 126 . 1 1 12 12 ARG HG3 H 1 1.340 0.038 . . . . . . 12 R HG3 . 18565 1 127 . 1 1 12 12 ARG HD2 H 1 2.770 0.003 . . . . . . 12 R HD1 . 18565 1 128 . 1 1 12 12 ARG HD3 H 1 2.875 0.013 . . . . . . 12 R HD2 . 18565 1 129 . 1 1 12 12 ARG C C 13 177.891 0.010 . . . . . . 12 R C . 18565 1 130 . 1 1 12 12 ARG CA C 13 56.823 0.091 . . . . . . 12 R CA . 18565 1 131 . 1 1 12 12 ARG CB C 13 29.895 0.097 . . . . . . 12 R CB . 18565 1 132 . 1 1 12 12 ARG CG C 13 25.976 0.056 . . . . . . 12 R CG . 18565 1 133 . 1 1 12 12 ARG CD C 13 41.735 0.109 . . . . . . 12 R CD . 18565 1 134 . 1 1 12 12 ARG N N 15 117.362 0.074 . . . . . . 12 R N . 18565 1 135 . 1 1 13 13 ALA H H 1 8.651 0.012 . . . . . . 13 A HN . 18565 1 136 . 1 1 13 13 ALA HA H 1 4.362 0.017 . . . . . . 13 A HA . 18565 1 137 . 1 1 13 13 ALA HB1 H 1 1.279 0.014 . . . . . . 13 A HB . 18565 1 138 . 1 1 13 13 ALA HB2 H 1 1.279 0.014 . . . . . . 13 A HB . 18565 1 139 . 1 1 13 13 ALA HB3 H 1 1.279 0.014 . . . . . . 13 A HB . 18565 1 140 . 1 1 13 13 ALA C C 13 175.896 0.012 . . . . . . 13 A C . 18565 1 141 . 1 1 13 13 ALA CA C 13 51.405 0.087 . . . . . . 13 A CA . 18565 1 142 . 1 1 13 13 ALA CB C 13 18.280 0.050 . . . . . . 13 A CB . 18565 1 143 . 1 1 13 13 ALA N N 15 120.247 0.060 . . . . . . 13 A N . 18565 1 144 . 1 1 14 14 SER H H 1 6.993 0.017 . . . . . . 14 S HN . 18565 1 145 . 1 1 14 14 SER HA H 1 4.206 0.015 . . . . . . 14 S HA . 18565 1 146 . 1 1 14 14 SER HB2 H 1 3.870 0.014 . . . . . . 14 S HB2 . 18565 1 147 . 1 1 14 14 SER HB3 H 1 4.035 0.008 . . . . . . 14 S HB3 . 18565 1 148 . 1 1 14 14 SER C C 13 174.525 0.009 . . . . . . 14 S C . 18565 1 149 . 1 1 14 14 SER CA C 13 59.738 0.056 . . . . . . 14 S CA . 18565 1 150 . 1 1 14 14 SER CB C 13 63.526 0.072 . . . . . . 14 S CB . 18565 1 151 . 1 1 14 14 SER N N 15 113.443 0.111 . . . . . . 14 S N . 18565 1 152 . 1 1 15 15 VAL H H 1 8.065 0.010 . . . . . . 15 V HN . 18565 1 153 . 1 1 15 15 VAL HA H 1 4.199 0.009 . . . . . . 15 V HA . 18565 1 154 . 1 1 15 15 VAL HB H 1 1.921 0.009 . . . . . . 15 V HB . 18565 1 155 . 1 1 15 15 VAL HG11 H 1 0.894 0.014 . . . . . . 15 V HG1 . 18565 1 156 . 1 1 15 15 VAL HG12 H 1 0.894 0.014 . . . . . . 15 V HG1 . 18565 1 157 . 1 1 15 15 VAL HG13 H 1 0.894 0.014 . . . . . . 15 V HG1 . 18565 1 158 . 1 1 15 15 VAL HG21 H 1 0.853 0.007 . . . . . . 15 V HG2 . 18565 1 159 . 1 1 15 15 VAL HG22 H 1 0.853 0.007 . . . . . . 15 V HG2 . 18565 1 160 . 1 1 15 15 VAL HG23 H 1 0.853 0.007 . . . . . . 15 V HG2 . 18565 1 161 . 1 1 15 15 VAL C C 13 176.080 0.010 . . . . . . 15 V C . 18565 1 162 . 1 1 15 15 VAL CA C 13 61.789 0.091 . . . . . . 15 V CA . 18565 1 163 . 1 1 15 15 VAL CB C 13 34.872 0.176 . . . . . . 15 V CB . 18565 1 164 . 1 1 15 15 VAL CG1 C 13 16.826 0.042 . . . . . . 15 V CG1 . 18565 1 165 . 1 1 15 15 VAL CG2 C 13 21.424 0.107 . . . . . . 15 V CG2 . 18565 1 166 . 1 1 15 15 VAL N N 15 124.950 0.123 . . . . . . 15 V N . 18565 1 167 . 1 1 16 16 ILE H H 1 8.543 0.012 . . . . . . 16 I HN . 18565 1 168 . 1 1 16 16 ILE HA H 1 3.920 0.013 . . . . . . 16 I HA . 18565 1 169 . 1 1 16 16 ILE HB H 1 1.832 0.015 . . . . . . 16 I HB . 18565 1 170 . 1 1 16 16 ILE HG12 H 1 1.581 0.009 . . . . . . 16 I HG12 . 18565 1 171 . 1 1 16 16 ILE HG21 H 1 1.261 0.009 . . . . . . 16 I HG2 . 18565 1 172 . 1 1 16 16 ILE HG22 H 1 1.261 0.009 . . . . . . 16 I HG2 . 18565 1 173 . 1 1 16 16 ILE HG23 H 1 1.261 0.009 . . . . . . 16 I HG2 . 18565 1 174 . 1 1 16 16 ILE HD11 H 1 0.900 0.015 . . . . . . 16 I HD1 . 18565 1 175 . 1 1 16 16 ILE HD12 H 1 0.900 0.015 . . . . . . 16 I HD1 . 18565 1 176 . 1 1 16 16 ILE HD13 H 1 0.900 0.015 . . . . . . 16 I HD1 . 18565 1 177 . 1 1 16 16 ILE C C 13 177.454 0.008 . . . . . . 16 I C . 18565 1 178 . 1 1 16 16 ILE CA C 13 62.779 0.101 . . . . . . 16 I CA . 18565 1 179 . 1 1 16 16 ILE CB C 13 37.482 0.059 . . . . . . 16 I CB . 18565 1 180 . 1 1 16 16 ILE CG1 C 13 28.032 0.061 . . . . . . 16 I CG1 . 18565 1 181 . 1 1 16 16 ILE CG2 C 13 17.127 0.080 . . . . . . 16 I CG2 . 18565 1 182 . 1 1 16 16 ILE CD1 C 13 12.450 0.052 . . . . . . 16 I CD . 18565 1 183 . 1 1 16 16 ILE N N 15 127.688 0.123 . . . . . . 16 I N . 18565 1 184 . 1 1 17 17 GLY H H 1 8.755 0.012 . . . . . . 17 G HN . 18565 1 185 . 1 1 17 17 GLY HA2 H 1 3.768 0.053 . . . . . . 17 G HA2 . 18565 1 186 . 1 1 17 17 GLY HA3 H 1 4.161 0.012 . . . . . . 17 G HA3 . 18565 1 187 . 1 1 17 17 GLY C C 13 173.570 0.007 . . . . . . 17 G C . 18565 1 188 . 1 1 17 17 GLY CA C 13 45.358 0.095 . . . . . . 17 G CA . 18565 1 189 . 1 1 17 17 GLY N N 15 114.189 0.097 . . . . . . 17 G N . 18565 1 190 . 1 1 18 18 LYS H H 1 7.643 0.007 . . . . . . 18 K HN . 18565 1 191 . 1 1 18 18 LYS HA H 1 4.954 0.021 . . . . . . 18 K HA . 18565 1 192 . 1 1 18 18 LYS HB2 H 1 1.910 0.007 . . . . . . 18 K HB2 . 18565 1 193 . 1 1 18 18 LYS HB3 H 1 1.920 0.004 . . . . . . 18 K HB3 . 18565 1 194 . 1 1 18 18 LYS HG2 H 1 1.582 0.007 . . . . . . 18 K HG1 . 18565 1 195 . 1 1 18 18 LYS HG3 H 1 1.432 0.009 . . . . . . 18 K HG2 . 18565 1 196 . 1 1 18 18 LYS HD2 H 1 1.624 0.014 . . . . . . 18 K HD2 . 18565 1 197 . 1 1 18 18 LYS HD3 H 1 1.723 0.007 . . . . . . 18 K HD3 . 18565 1 198 . 1 1 18 18 LYS HE2 H 1 3.150 0.010 . . . . . . 18 K HE2 . 18565 1 199 . 1 1 18 18 LYS HE3 H 1 3.128 0.007 . . . . . . 18 K HE3 . 18565 1 200 . 1 1 18 18 LYS C C 13 174.228 0.000 . . . . . . 18 K C . 18565 1 201 . 1 1 18 18 LYS CA C 13 53.003 0.083 . . . . . . 18 K CA . 18565 1 202 . 1 1 18 18 LYS CB C 13 33.954 0.089 . . . . . . 18 K CB . 18565 1 203 . 1 1 18 18 LYS CG C 13 24.936 0.074 . . . . . . 18 K CG . 18565 1 204 . 1 1 18 18 LYS CD C 13 29.123 0.073 . . . . . . 18 K CD . 18565 1 205 . 1 1 18 18 LYS CE C 13 42.279 0.063 . . . . . . 18 K CE . 18565 1 206 . 1 1 18 18 LYS N N 15 121.625 0.085 . . . . . . 18 K N . 18565 1 207 . 1 1 19 19 PRO HA H 1 4.525 0.008 . . . . . . 19 P HA . 18565 1 208 . 1 1 19 19 PRO HB2 H 1 2.323 0.007 . . . . . . 19 P HB2 . 18565 1 209 . 1 1 19 19 PRO HB3 H 1 1.835 0.006 . . . . . . 19 P HB3 . 18565 1 210 . 1 1 19 19 PRO HG2 H 1 2.018 0.006 . . . . . . 19 P HG2 . 18565 1 211 . 1 1 19 19 PRO HD2 H 1 3.737 0.012 . . . . . . 19 P HD1 . 18565 1 212 . 1 1 19 19 PRO HD3 H 1 4.007 0.010 . . . . . . 19 P HD2 . 18565 1 213 . 1 1 19 19 PRO C C 13 176.477 0.000 . . . . . . 19 P C . 18565 1 214 . 1 1 19 19 PRO CA C 13 62.646 0.060 . . . . . . 19 P CA . 18565 1 215 . 1 1 19 19 PRO CB C 13 32.501 0.066 . . . . . . 19 P CB . 18565 1 216 . 1 1 19 19 PRO CG C 13 27.220 0.056 . . . . . . 19 P CG . 18565 1 217 . 1 1 19 19 PRO CD C 13 51.249 0.058 . . . . . . 19 P CD . 18565 1 218 . 1 1 20 20 ILE H H 1 8.499 0.011 . . . . . . 20 I HN . 18565 1 219 . 1 1 20 20 ILE HA H 1 4.102 0.014 . . . . . . 20 I HA . 18565 1 220 . 1 1 20 20 ILE HB H 1 1.859 0.008 . . . . . . 20 I HB . 18565 1 221 . 1 1 20 20 ILE HG12 H 1 1.194 0.012 . . . . . . 20 I HG12 . 18565 1 222 . 1 1 20 20 ILE HG13 H 1 1.704 0.011 . . . . . . 20 I HG13 . 18565 1 223 . 1 1 20 20 ILE HG21 H 1 1.169 0.005 . . . . . . 20 I HG2 . 18565 1 224 . 1 1 20 20 ILE HG22 H 1 1.169 0.005 . . . . . . 20 I HG2 . 18565 1 225 . 1 1 20 20 ILE HG23 H 1 1.169 0.005 . . . . . . 20 I HG2 . 18565 1 226 . 1 1 20 20 ILE HD11 H 1 0.750 0.008 . . . . . . 20 I HD1 . 18565 1 227 . 1 1 20 20 ILE HD12 H 1 0.750 0.008 . . . . . . 20 I HD1 . 18565 1 228 . 1 1 20 20 ILE HD13 H 1 0.750 0.008 . . . . . . 20 I HD1 . 18565 1 229 . 1 1 20 20 ILE C C 13 176.480 0.011 . . . . . . 20 I C . 18565 1 230 . 1 1 20 20 ILE CA C 13 62.729 0.138 . . . . . . 20 I CA . 18565 1 231 . 1 1 20 20 ILE CB C 13 37.628 0.052 . . . . . . 20 I CB . 18565 1 232 . 1 1 20 20 ILE CG1 C 13 27.407 0.119 . . . . . . 20 I CG1 . 18565 1 233 . 1 1 20 20 ILE CG2 C 13 16.925 0.060 . . . . . . 20 I CG2 . 18565 1 234 . 1 1 20 20 ILE CD1 C 13 12.695 0.060 . . . . . . 20 I CD . 18565 1 235 . 1 1 20 20 ILE N N 15 121.848 0.078 . . . . . . 20 I N . 18565 1 236 . 1 1 21 21 GLY H H 1 8.392 0.010 . . . . . . 21 G HN . 18565 1 237 . 1 1 21 21 GLY HA2 H 1 4.427 0.017 . . . . . . 21 G HA2 . 18565 1 238 . 1 1 21 21 GLY HA3 H 1 4.235 0.011 . . . . . . 21 G HA3 . 18565 1 239 . 1 1 21 21 GLY C C 13 174.305 0.009 . . . . . . 21 G C . 18565 1 240 . 1 1 21 21 GLY CA C 13 44.567 0.117 . . . . . . 21 G CA . 18565 1 241 . 1 1 21 21 GLY N N 15 116.503 0.160 . . . . . . 21 G N . 18565 1 242 . 1 1 22 22 GLU H H 1 8.697 0.009 . . . . . . 22 E HN . 18565 1 243 . 1 1 22 22 GLU HA H 1 4.000 0.019 . . . . . . 22 E HA . 18565 1 244 . 1 1 22 22 GLU HB2 H 1 1.591 0.006 . . . . . . 22 E HB2 . 18565 1 245 . 1 1 22 22 GLU HB3 H 1 2.148 0.006 . . . . . . 22 E HB3 . 18565 1 246 . 1 1 22 22 GLU HG2 H 1 1.754 0.000 . . . . . . 22 E HG2 . 18565 1 247 . 1 1 22 22 GLU HG3 H 1 2.397 0.006 . . . . . . 22 E HG3 . 18565 1 248 . 1 1 22 22 GLU C C 13 179.090 0.009 . . . . . . 22 E C . 18565 1 249 . 1 1 22 22 GLU CA C 13 59.811 0.064 . . . . . . 22 E CA . 18565 1 250 . 1 1 22 22 GLU CB C 13 29.805 0.068 . . . . . . 22 E CB . 18565 1 251 . 1 1 22 22 GLU CG C 13 36.001 0.028 . . . . . . 22 E CG . 18565 1 252 . 1 1 22 22 GLU N N 15 119.220 0.067 . . . . . . 22 E N . 18565 1 253 . 1 1 23 23 SER H H 1 8.644 0.004 . . . . . . 23 S HN . 18565 1 254 . 1 1 23 23 SER HA H 1 4.213 0.011 . . . . . . 23 S HA . 18565 1 255 . 1 1 23 23 SER HB2 H 1 4.098 0.004 . . . . . . 23 S HB2 . 18565 1 256 . 1 1 23 23 SER HB3 H 1 4.357 0.006 . . . . . . 23 S HB3 . 18565 1 257 . 1 1 23 23 SER C C 13 176.838 0.000 . . . . . . 23 S C . 18565 1 258 . 1 1 23 23 SER CA C 13 59.796 0.046 . . . . . . 23 S CA . 18565 1 259 . 1 1 23 23 SER CB C 13 62.363 0.130 . . . . . . 23 S CB . 18565 1 260 . 1 1 23 23 SER N N 15 114.786 0.040 . . . . . . 23 S N . 18565 1 261 . 1 1 24 24 TYR H H 1 8.373 0.018 . . . . . . 24 Y HN . 18565 1 262 . 1 1 24 24 TYR HA H 1 4.636 0.012 . . . . . . 24 Y HA . 18565 1 263 . 1 1 24 24 TYR HB2 H 1 3.521 0.013 . . . . . . 24 Y HB2 . 18565 1 264 . 1 1 24 24 TYR HB3 H 1 3.400 0.016 . . . . . . 24 Y HB3 . 18565 1 265 . 1 1 24 24 TYR HD1 H 1 3.931 0.010 . . . . . . 24 Y HD1 . 18565 1 266 . 1 1 24 24 TYR HD2 H 1 4.027 0.000 . . . . . . 24 Y HD2 . 18565 1 267 . 1 1 24 24 TYR C C 13 177.206 0.000 . . . . . . 24 Y C . 18565 1 268 . 1 1 24 24 TYR CA C 13 57.761 0.143 . . . . . . 24 Y CA . 18565 1 269 . 1 1 24 24 TYR CB C 13 37.917 0.088 . . . . . . 24 Y CB . 18565 1 270 . 1 1 24 24 TYR N N 15 124.200 0.082 . . . . . . 24 Y N . 18565 1 271 . 1 1 25 25 LYS H H 1 8.514 0.013 . . . . . . 25 K HN . 18565 1 272 . 1 1 25 25 LYS HA H 1 3.680 0.016 . . . . . . 25 K HA . 18565 1 273 . 1 1 25 25 LYS HB2 H 1 0.870 0.008 . . . . . . 25 K HB2 . 18565 1 274 . 1 1 25 25 LYS HB3 H 1 1.925 0.021 . . . . . . 25 K HB3 . 18565 1 275 . 1 1 25 25 LYS HG2 H 1 1.293 0.012 . . . . . . 25 K HG2 . 18565 1 276 . 1 1 25 25 LYS HG3 H 1 1.556 0.008 . . . . . . 25 K HG3 . 18565 1 277 . 1 1 25 25 LYS HD2 H 1 2.244 0.007 . . . . . . 25 K HD2 . 18565 1 278 . 1 1 25 25 LYS HD3 H 1 1.647 0.003 . . . . . . 25 K HD3 . 18565 1 279 . 1 1 25 25 LYS HE2 H 1 2.690 0.009 . . . . . . 25 K HE2 . 18565 1 280 . 1 1 25 25 LYS HE3 H 1 2.896 0.005 . . . . . . 25 K HE3 . 18565 1 281 . 1 1 25 25 LYS C C 13 179.619 0.015 . . . . . . 25 K C . 18565 1 282 . 1 1 25 25 LYS CA C 13 60.949 0.079 . . . . . . 25 K CA . 18565 1 283 . 1 1 25 25 LYS CB C 13 32.239 0.012 . . . . . . 25 K CB . 18565 1 284 . 1 1 25 25 LYS CG C 13 25.934 0.103 . . . . . . 25 K CG . 18565 1 285 . 1 1 25 25 LYS CD C 13 29.631 0.081 . . . . . . 25 K CD . 18565 1 286 . 1 1 25 25 LYS CE C 13 41.775 0.000 . . . . . . 25 K CE . 18565 1 287 . 1 1 25 25 LYS N N 15 120.112 0.074 . . . . . . 25 K N . 18565 1 288 . 1 1 26 26 ARG H H 1 7.974 0.008 . . . . . . 26 R HN . 18565 1 289 . 1 1 26 26 ARG HA H 1 4.113 0.008 . . . . . . 26 R HA . 18565 1 290 . 1 1 26 26 ARG HB2 H 1 2.078 0.012 . . . . . . 26 R HB2 . 18565 1 291 . 1 1 26 26 ARG HB3 H 1 1.905 0.007 . . . . . . 26 R HB3 . 18565 1 292 . 1 1 26 26 ARG HG2 H 1 1.972 0.012 . . . . . . 26 R HG1 . 18565 1 293 . 1 1 26 26 ARG HG3 H 1 1.688 0.004 . . . . . . 26 R HG2 . 18565 1 294 . 1 1 26 26 ARG HD2 H 1 3.250 0.016 . . . . . . 26 R HD1 . 18565 1 295 . 1 1 26 26 ARG C C 13 179.327 0.011 . . . . . . 26 R C . 18565 1 296 . 1 1 26 26 ARG CA C 13 59.706 0.003 . . . . . . 26 R CA . 18565 1 297 . 1 1 26 26 ARG CB C 13 30.487 0.140 . . . . . . 26 R CB . 18565 1 298 . 1 1 26 26 ARG CG C 13 27.971 0.038 . . . . . . 26 R CG . 18565 1 299 . 1 1 26 26 ARG CD C 13 43.618 0.008 . . . . . . 26 R CD . 18565 1 300 . 1 1 26 26 ARG N N 15 118.578 0.059 . . . . . . 26 R N . 18565 1 301 . 1 1 27 27 ILE H H 1 7.738 0.007 . . . . . . 27 I HN . 18565 1 302 . 1 1 27 27 ILE HA H 1 3.468 0.010 . . . . . . 27 I HA . 18565 1 303 . 1 1 27 27 ILE HB H 1 2.135 0.010 . . . . . . 27 I HB . 18565 1 304 . 1 1 27 27 ILE HG12 H 1 1.802 0.010 . . . . . . 27 I HG12 . 18565 1 305 . 1 1 27 27 ILE HG13 H 1 0.547 0.031 . . . . . . 27 I HG13 . 18565 1 306 . 1 1 27 27 ILE HG21 H 1 0.667 0.010 . . . . . . 27 I HG2 . 18565 1 307 . 1 1 27 27 ILE HG22 H 1 0.667 0.010 . . . . . . 27 I HG2 . 18565 1 308 . 1 1 27 27 ILE HG23 H 1 0.667 0.010 . . . . . . 27 I HG2 . 18565 1 309 . 1 1 27 27 ILE HD11 H 1 0.208 0.009 . . . . . . 27 I HD1 . 18565 1 310 . 1 1 27 27 ILE HD12 H 1 0.208 0.009 . . . . . . 27 I HD1 . 18565 1 311 . 1 1 27 27 ILE HD13 H 1 0.208 0.009 . . . . . . 27 I HD1 . 18565 1 312 . 1 1 27 27 ILE C C 13 176.917 0.012 . . . . . . 27 I C . 18565 1 313 . 1 1 27 27 ILE CA C 13 65.935 0.093 . . . . . . 27 I CA . 18565 1 314 . 1 1 27 27 ILE CB C 13 38.485 0.041 . . . . . . 27 I CB . 18565 1 315 . 1 1 27 27 ILE CG1 C 13 31.540 0.063 . . . . . . 27 I CG1 . 18565 1 316 . 1 1 27 27 ILE CG2 C 13 15.364 0.041 . . . . . . 27 I CG2 . 18565 1 317 . 1 1 27 27 ILE CD1 C 13 13.377 0.067 . . . . . . 27 I CD . 18565 1 318 . 1 1 27 27 ILE N N 15 123.052 0.053 . . . . . . 27 I N . 18565 1 319 . 1 1 28 28 LEU H H 1 8.328 0.009 . . . . . . 28 L HN . 18565 1 320 . 1 1 28 28 LEU HA H 1 3.830 0.010 . . . . . . 28 L HA . 18565 1 321 . 1 1 28 28 LEU HB2 H 1 1.776 0.012 . . . . . . 28 L HB2 . 18565 1 322 . 1 1 28 28 LEU HB3 H 1 1.413 0.002 . . . . . . 28 L HB3 . 18565 1 323 . 1 1 28 28 LEU HG H 1 1.427 0.007 . . . . . . 28 L HG . 18565 1 324 . 1 1 28 28 LEU HD11 H 1 0.352 0.011 . . . . . . 28 L HD1 . 18565 1 325 . 1 1 28 28 LEU HD12 H 1 0.352 0.011 . . . . . . 28 L HD1 . 18565 1 326 . 1 1 28 28 LEU HD13 H 1 0.352 0.011 . . . . . . 28 L HD1 . 18565 1 327 . 1 1 28 28 LEU HD21 H 1 0.890 0.006 . . . . . . 28 L HD2 . 18565 1 328 . 1 1 28 28 LEU HD22 H 1 0.890 0.006 . . . . . . 28 L HD2 . 18565 1 329 . 1 1 28 28 LEU HD23 H 1 0.890 0.006 . . . . . . 28 L HD2 . 18565 1 330 . 1 1 28 28 LEU C C 13 179.236 0.010 . . . . . . 28 L C . 18565 1 331 . 1 1 28 28 LEU CA C 13 58.469 0.048 . . . . . . 28 L CA . 18565 1 332 . 1 1 28 28 LEU CB C 13 41.821 0.030 . . . . . . 28 L CB . 18565 1 333 . 1 1 28 28 LEU CG C 13 27.427 0.071 . . . . . . 28 L CG . 18565 1 334 . 1 1 28 28 LEU CD1 C 13 24.756 0.041 . . . . . . 28 L CD1 . 18565 1 335 . 1 1 28 28 LEU CD2 C 13 24.290 0.066 . . . . . . 28 L CD2 . 18565 1 336 . 1 1 28 28 LEU N N 15 120.072 0.080 . . . . . . 28 L N . 18565 1 337 . 1 1 29 29 ALA H H 1 8.093 0.009 . . . . . . 29 A HN . 18565 1 338 . 1 1 29 29 ALA HA H 1 4.164 0.012 . . . . . . 29 A HA . 18565 1 339 . 1 1 29 29 ALA HB1 H 1 1.509 0.014 . . . . . . 29 A HB . 18565 1 340 . 1 1 29 29 ALA HB2 H 1 1.509 0.014 . . . . . . 29 A HB . 18565 1 341 . 1 1 29 29 ALA HB3 H 1 1.509 0.014 . . . . . . 29 A HB . 18565 1 342 . 1 1 29 29 ALA C C 13 180.885 0.012 . . . . . . 29 A C . 18565 1 343 . 1 1 29 29 ALA CA C 13 54.921 0.077 . . . . . . 29 A CA . 18565 1 344 . 1 1 29 29 ALA CB C 13 18.251 0.101 . . . . . . 29 A CB . 18565 1 345 . 1 1 29 29 ALA N N 15 121.117 0.065 . . . . . . 29 A N . 18565 1 346 . 1 1 30 30 LYS H H 1 8.029 0.007 . . . . . . 30 K HN . 18565 1 347 . 1 1 30 30 LYS HA H 1 4.094 0.008 . . . . . . 30 K HA . 18565 1 348 . 1 1 30 30 LYS HB2 H 1 1.910 0.006 . . . . . . 30 K HB2 . 18565 1 349 . 1 1 30 30 LYS HG2 H 1 1.608 0.018 . . . . . . 30 K HG1 . 18565 1 350 . 1 1 30 30 LYS HG3 H 1 1.444 0.009 . . . . . . 30 K HG2 . 18565 1 351 . 1 1 30 30 LYS HD2 H 1 1.875 0.009 . . . . . . 30 K HD1 . 18565 1 352 . 1 1 30 30 LYS HD3 H 1 1.694 0.004 . . . . . . 30 K HD2 . 18565 1 353 . 1 1 30 30 LYS HE2 H 1 2.964 0.038 . . . . . . 30 K HE1 . 18565 1 354 . 1 1 30 30 LYS HE3 H 1 2.734 0.016 . . . . . . 30 K HE2 . 18565 1 355 . 1 1 30 30 LYS C C 13 178.268 0.013 . . . . . . 30 K C . 18565 1 356 . 1 1 30 30 LYS CA C 13 58.034 0.024 . . . . . . 30 K CA . 18565 1 357 . 1 1 30 30 LYS CB C 13 30.511 0.057 . . . . . . 30 K CB . 18565 1 358 . 1 1 30 30 LYS CG C 13 25.229 0.144 . . . . . . 30 K CG . 18565 1 359 . 1 1 30 30 LYS CD C 13 27.785 0.062 . . . . . . 30 K CD . 18565 1 360 . 1 1 30 30 LYS CE C 13 39.574 0.137 . . . . . . 30 K CE . 18565 1 361 . 1 1 30 30 LYS N N 15 119.809 0.065 . . . . . . 30 K N . 18565 1 362 . 1 1 31 31 LEU H H 1 8.417 0.010 . . . . . . 31 L HN . 18565 1 363 . 1 1 31 31 LEU HA H 1 4.198 0.014 . . . . . . 31 L HA . 18565 1 364 . 1 1 31 31 LEU HB2 H 1 1.568 0.009 . . . . . . 31 L HB1 . 18565 1 365 . 1 1 31 31 LEU HB3 H 1 2.130 0.011 . . . . . . 31 L HB2 . 18565 1 366 . 1 1 31 31 LEU HG H 1 0.954 0.015 . . . . . . 31 L HG . 18565 1 367 . 1 1 31 31 LEU HD11 H 1 1.643 0.008 . . . . . . 31 L HD1 . 18565 1 368 . 1 1 31 31 LEU HD12 H 1 1.643 0.008 . . . . . . 31 L HD1 . 18565 1 369 . 1 1 31 31 LEU HD13 H 1 1.643 0.008 . . . . . . 31 L HD1 . 18565 1 370 . 1 1 31 31 LEU HD21 H 1 1.161 0.011 . . . . . . 31 L HD2 . 18565 1 371 . 1 1 31 31 LEU HD22 H 1 1.161 0.011 . . . . . . 31 L HD2 . 18565 1 372 . 1 1 31 31 LEU HD23 H 1 1.161 0.011 . . . . . . 31 L HD2 . 18565 1 373 . 1 1 31 31 LEU C C 13 178.624 0.012 . . . . . . 31 L C . 18565 1 374 . 1 1 31 31 LEU CA C 13 57.607 0.100 . . . . . . 31 L CA . 18565 1 375 . 1 1 31 31 LEU CB C 13 42.778 0.049 . . . . . . 31 L CB . 18565 1 376 . 1 1 31 31 LEU CG C 13 26.780 0.087 . . . . . . 31 L CG . 18565 1 377 . 1 1 31 31 LEU CD1 C 13 22.590 0.178 . . . . . . 31 L CD1 . 18565 1 378 . 1 1 31 31 LEU CD2 C 13 23.277 0.000 . . . . . . 31 L CD2 . 18565 1 379 . 1 1 31 31 LEU N N 15 119.463 0.066 . . . . . . 31 L N . 18565 1 380 . 1 1 32 32 GLN H H 1 8.307 0.012 . . . . . . 32 Q HN . 18565 1 381 . 1 1 32 32 GLN HA H 1 4.037 0.011 . . . . . . 32 Q HA . 18565 1 382 . 1 1 32 32 GLN HB2 H 1 2.274 0.020 . . . . . . 32 Q HB2 . 18565 1 383 . 1 1 32 32 GLN HB3 H 1 1.973 0.000 . . . . . . 32 Q HB3 . 18565 1 384 . 1 1 32 32 GLN HG2 H 1 2.419 0.006 . . . . . . 32 Q HG2 . 18565 1 385 . 1 1 32 32 GLN C C 13 178.105 0.011 . . . . . . 32 Q C . 18565 1 386 . 1 1 32 32 GLN CA C 13 59.229 0.253 . . . . . . 32 Q CA . 18565 1 387 . 1 1 32 32 GLN CB C 13 28.461 0.089 . . . . . . 32 Q CB . 18565 1 388 . 1 1 32 32 GLN CG C 13 33.636 0.063 . . . . . . 32 Q CG . 18565 1 389 . 1 1 32 32 GLN N N 15 118.932 0.077 . . . . . . 32 Q N . 18565 1 390 . 1 1 33 33 ARG H H 1 7.691 0.009 . . . . . . 33 R HN . 18565 1 391 . 1 1 33 33 ARG HA H 1 4.060 0.011 . . . . . . 33 R HA . 18565 1 392 . 1 1 33 33 ARG HB2 H 1 2.090 0.008 . . . . . . 33 R HB2 . 18565 1 393 . 1 1 33 33 ARG HB3 H 1 1.752 0.007 . . . . . . 33 R HB3 . 18565 1 394 . 1 1 33 33 ARG HG2 H 1 1.744 0.006 . . . . . . 33 R HG1 . 18565 1 395 . 1 1 33 33 ARG HG3 H 1 1.944 0.010 . . . . . . 33 R HG2 . 18565 1 396 . 1 1 33 33 ARG HD2 H 1 3.188 0.007 . . . . . . 33 R HD2 . 18565 1 397 . 1 1 33 33 ARG HD3 H 1 3.295 0.013 . . . . . . 33 R HD3 . 18565 1 398 . 1 1 33 33 ARG C C 13 179.358 0.018 . . . . . . 33 R C . 18565 1 399 . 1 1 33 33 ARG CA C 13 59.375 0.067 . . . . . . 33 R CA . 18565 1 400 . 1 1 33 33 ARG CB C 13 29.803 0.042 . . . . . . 33 R CB . 18565 1 401 . 1 1 33 33 ARG CG C 13 27.732 0.059 . . . . . . 33 R CG . 18565 1 402 . 1 1 33 33 ARG CD C 13 43.352 0.103 . . . . . . 33 R CD . 18565 1 403 . 1 1 33 33 ARG N N 15 118.238 0.054 . . . . . . 33 R N . 18565 1 404 . 1 1 34 34 ILE H H 1 8.009 0.009 . . . . . . 34 I HN . 18565 1 405 . 1 1 34 34 ILE HA H 1 3.413 0.009 . . . . . . 34 I HA . 18565 1 406 . 1 1 34 34 ILE HB H 1 2.102 0.006 . . . . . . 34 I HB . 18565 1 407 . 1 1 34 34 ILE HG12 H 1 1.955 0.008 . . . . . . 34 I HG12 . 18565 1 408 . 1 1 34 34 ILE HG13 H 1 0.780 0.009 . . . . . . 34 I HG13 . 18565 1 409 . 1 1 34 34 ILE HG21 H 1 0.906 0.005 . . . . . . 34 I HG2 . 18565 1 410 . 1 1 34 34 ILE HG22 H 1 0.906 0.005 . . . . . . 34 I HG2 . 18565 1 411 . 1 1 34 34 ILE HG23 H 1 0.906 0.005 . . . . . . 34 I HG2 . 18565 1 412 . 1 1 34 34 ILE HD11 H 1 0.506 0.013 . . . . . . 34 I HD1 . 18565 1 413 . 1 1 34 34 ILE HD12 H 1 0.506 0.013 . . . . . . 34 I HD1 . 18565 1 414 . 1 1 34 34 ILE HD13 H 1 0.506 0.013 . . . . . . 34 I HD1 . 18565 1 415 . 1 1 34 34 ILE C C 13 177.089 0.010 . . . . . . 34 I C . 18565 1 416 . 1 1 34 34 ILE CA C 13 66.446 0.030 . . . . . . 34 I CA . 18565 1 417 . 1 1 34 34 ILE CB C 13 38.165 0.033 . . . . . . 34 I CB . 18565 1 418 . 1 1 34 34 ILE CG1 C 13 32.474 0.067 . . . . . . 34 I CG1 . 18565 1 419 . 1 1 34 34 ILE CG2 C 13 16.358 0.095 . . . . . . 34 I CG2 . 18565 1 420 . 1 1 34 34 ILE CD1 C 13 16.486 0.068 . . . . . . 34 I CD1 . 18565 1 421 . 1 1 34 34 ILE N N 15 119.905 0.057 . . . . . . 34 I N . 18565 1 422 . 1 1 35 35 HIS H H 1 7.343 0.006 . . . . . . 35 H HN . 18565 1 423 . 1 1 35 35 HIS HA H 1 4.269 0.015 . . . . . . 35 H HA . 18565 1 424 . 1 1 35 35 HIS HB2 H 1 3.250 0.020 . . . . . . 35 H HB2 . 18565 1 425 . 1 1 35 35 HIS HB3 H 1 3.017 0.014 . . . . . . 35 H HB3 . 18565 1 426 . 1 1 35 35 HIS C C 13 176.324 0.008 . . . . . . 35 H C . 18565 1 427 . 1 1 35 35 HIS CA C 13 59.538 0.111 . . . . . . 35 H CA . 18565 1 428 . 1 1 35 35 HIS CB C 13 31.171 0.056 . . . . . . 35 H CB . 18565 1 429 . 1 1 35 35 HIS N N 15 115.584 0.043 . . . . . . 35 H N . 18565 1 430 . 1 1 36 36 ASN H H 1 7.751 0.008 . . . . . . 36 N HN . 18565 1 431 . 1 1 36 36 ASN HA H 1 4.832 0.021 . . . . . . 36 N HA . 18565 1 432 . 1 1 36 36 ASN HB2 H 1 2.748 0.009 . . . . . . 36 N HB2 . 18565 1 433 . 1 1 36 36 ASN HB3 H 1 3.004 0.009 . . . . . . 36 N HB3 . 18565 1 434 . 1 1 36 36 ASN C C 13 174.829 0.007 . . . . . . 36 N C . 18565 1 435 . 1 1 36 36 ASN CA C 13 53.252 0.074 . . . . . . 36 N CA . 18565 1 436 . 1 1 36 36 ASN CB C 13 39.722 0.043 . . . . . . 36 N CB . 18565 1 437 . 1 1 36 36 ASN N N 15 116.603 0.056 . . . . . . 36 N N . 18565 1 438 . 1 1 37 37 SER H H 1 7.397 0.010 . . . . . . 37 S HN . 18565 1 439 . 1 1 37 37 SER HA H 1 4.505 0.011 . . . . . . 37 S HA . 18565 1 440 . 1 1 37 37 SER HB2 H 1 3.848 0.010 . . . . . . 37 S HB2 . 18565 1 441 . 1 1 37 37 SER HB3 H 1 3.744 0.011 . . . . . . 37 S HB3 . 18565 1 442 . 1 1 37 37 SER C C 13 175.287 0.012 . . . . . . 37 S C . 18565 1 443 . 1 1 37 37 SER CA C 13 58.509 0.074 . . . . . . 37 S CA . 18565 1 444 . 1 1 37 37 SER CB C 13 63.521 0.086 . . . . . . 37 S CB . 18565 1 445 . 1 1 37 37 SER N N 15 115.199 0.054 . . . . . . 37 S N . 18565 1 446 . 1 1 38 38 ASN H H 1 8.978 0.006 . . . . . . 38 N HN . 18565 1 447 . 1 1 38 38 ASN HA H 1 4.984 0.011 . . . . . . 38 N HA . 18565 1 448 . 1 1 38 38 ASN HB2 H 1 2.825 0.024 . . . . . . 38 N HB2 . 18565 1 449 . 1 1 38 38 ASN HB3 H 1 2.924 0.009 . . . . . . 38 N HB3 . 18565 1 450 . 1 1 38 38 ASN C C 13 174.459 0.007 . . . . . . 38 N C . 18565 1 451 . 1 1 38 38 ASN CA C 13 52.657 0.067 . . . . . . 38 N CA . 18565 1 452 . 1 1 38 38 ASN CB C 13 39.592 0.049 . . . . . . 38 N CB . 18565 1 453 . 1 1 38 38 ASN N N 15 125.525 0.049 . . . . . . 38 N N . 18565 1 454 . 1 1 39 39 ILE H H 1 7.844 0.007 . . . . . . 39 I HN . 18565 1 455 . 1 1 39 39 ILE HA H 1 4.358 0.028 . . . . . . 39 I HA . 18565 1 456 . 1 1 39 39 ILE HB H 1 1.894 0.009 . . . . . . 39 I HB . 18565 1 457 . 1 1 39 39 ILE HG12 H 1 1.073 0.007 . . . . . . 39 I HG12 . 18565 1 458 . 1 1 39 39 ILE HG13 H 1 1.176 0.011 . . . . . . 39 I HG13 . 18565 1 459 . 1 1 39 39 ILE HG21 H 1 1.606 0.010 . . . . . . 39 I HG2 . 18565 1 460 . 1 1 39 39 ILE HG22 H 1 1.606 0.010 . . . . . . 39 I HG2 . 18565 1 461 . 1 1 39 39 ILE HG23 H 1 1.606 0.010 . . . . . . 39 I HG2 . 18565 1 462 . 1 1 39 39 ILE HD11 H 1 0.907 0.009 . . . . . . 39 I HD1 . 18565 1 463 . 1 1 39 39 ILE HD12 H 1 0.907 0.009 . . . . . . 39 I HD1 . 18565 1 464 . 1 1 39 39 ILE HD13 H 1 0.907 0.009 . . . . . . 39 I HD1 . 18565 1 465 . 1 1 39 39 ILE C C 13 176.408 0.009 . . . . . . 39 I C . 18565 1 466 . 1 1 39 39 ILE CA C 13 60.238 0.087 . . . . . . 39 I CA . 18565 1 467 . 1 1 39 39 ILE CB C 13 39.108 0.116 . . . . . . 39 I CB . 18565 1 468 . 1 1 39 39 ILE CG1 C 13 26.981 0.075 . . . . . . 39 I CG1 . 18565 1 469 . 1 1 39 39 ILE CG2 C 13 18.193 0.058 . . . . . . 39 I CG2 . 18565 1 470 . 1 1 39 39 ILE CD1 C 13 12.565 0.036 . . . . . . 39 I CD1 . 18565 1 471 . 1 1 39 39 ILE N N 15 121.543 0.057 . . . . . . 39 I N . 18565 1 472 . 1 1 40 40 LEU H H 1 8.866 0.008 . . . . . . 40 L HN . 18565 1 473 . 1 1 40 40 LEU HA H 1 3.966 0.011 . . . . . . 40 L HA . 18565 1 474 . 1 1 40 40 LEU HB2 H 1 1.748 0.020 . . . . . . 40 L HB2 . 18565 1 475 . 1 1 40 40 LEU HB3 H 1 1.615 0.006 . . . . . . 40 L HB3 . 18565 1 476 . 1 1 40 40 LEU HG H 1 1.571 0.006 . . . . . . 40 L HG . 18565 1 477 . 1 1 40 40 LEU HD11 H 1 0.916 0.024 . . . . . . 40 L HD1 . 18565 1 478 . 1 1 40 40 LEU HD12 H 1 0.916 0.024 . . . . . . 40 L HD1 . 18565 1 479 . 1 1 40 40 LEU HD13 H 1 0.916 0.024 . . . . . . 40 L HD1 . 18565 1 480 . 1 1 40 40 LEU HD21 H 1 1.002 0.050 . . . . . . 40 L HD2 . 18565 1 481 . 1 1 40 40 LEU HD22 H 1 1.002 0.050 . . . . . . 40 L HD2 . 18565 1 482 . 1 1 40 40 LEU HD23 H 1 1.002 0.050 . . . . . . 40 L HD2 . 18565 1 483 . 1 1 40 40 LEU C C 13 178.495 0.010 . . . . . . 40 L C . 18565 1 484 . 1 1 40 40 LEU CA C 13 59.713 0.052 . . . . . . 40 L CA . 18565 1 485 . 1 1 40 40 LEU CB C 13 41.443 0.024 . . . . . . 40 L CB . 18565 1 486 . 1 1 40 40 LEU CG C 13 27.149 0.050 . . . . . . 40 L CG . 18565 1 487 . 1 1 40 40 LEU CD1 C 13 24.758 0.099 . . . . . . 40 L CD1 . 18565 1 488 . 1 1 40 40 LEU CD2 C 13 23.886 0.092 . . . . . . 40 L CD2 . 18565 1 489 . 1 1 40 40 LEU N N 15 130.935 0.072 . . . . . . 40 L N . 18565 1 490 . 1 1 41 41 ASP H H 1 8.781 0.008 . . . . . . 41 D HN . 18565 1 491 . 1 1 41 41 ASP HA H 1 4.379 0.007 . . . . . . 41 D HA . 18565 1 492 . 1 1 41 41 ASP HB2 H 1 2.620 0.025 . . . . . . 41 D HB2 . 18565 1 493 . 1 1 41 41 ASP HB3 H 1 2.595 0.009 . . . . . . 41 D HB3 . 18565 1 494 . 1 1 41 41 ASP C C 13 178.970 0.012 . . . . . . 41 D C . 18565 1 495 . 1 1 41 41 ASP CA C 13 57.507 0.115 . . . . . . 41 D CA . 18565 1 496 . 1 1 41 41 ASP CB C 13 40.480 0.032 . . . . . . 41 D CB . 18565 1 497 . 1 1 41 41 ASP N N 15 116.307 0.046 . . . . . . 41 D N . 18565 1 498 . 1 1 42 42 GLU H H 1 6.956 0.007 . . . . . . 42 E HN . 18565 1 499 . 1 1 42 42 GLU HA H 1 4.128 0.014 . . . . . . 42 E HA . 18565 1 500 . 1 1 42 42 GLU HB2 H 1 2.277 0.011 . . . . . . 42 E HB2 . 18565 1 501 . 1 1 42 42 GLU HB3 H 1 2.083 0.005 . . . . . . 42 E HB3 . 18565 1 502 . 1 1 42 42 GLU HG2 H 1 2.667 0.010 . . . . . . 42 E HG2 . 18565 1 503 . 1 1 42 42 GLU HG3 H 1 2.417 0.019 . . . . . . 42 E HG3 . 18565 1 504 . 1 1 42 42 GLU C C 13 178.499 0.012 . . . . . . 42 E C . 18565 1 505 . 1 1 42 42 GLU CA C 13 58.392 0.020 . . . . . . 42 E CA . 18565 1 506 . 1 1 42 42 GLU CB C 13 30.447 0.023 . . . . . . 42 E CB . 18565 1 507 . 1 1 42 42 GLU CG C 13 36.326 0.110 . . . . . . 42 E CG . 18565 1 508 . 1 1 42 42 GLU N N 15 120.386 0.051 . . . . . . 42 E N . 18565 1 509 . 1 1 43 43 ARG H H 1 8.515 0.008 . . . . . . 43 R HN . 18565 1 510 . 1 1 43 43 ARG HA H 1 3.816 0.010 . . . . . . 43 R HA . 18565 1 511 . 1 1 43 43 ARG HB2 H 1 2.086 0.006 . . . . . . 43 R HB2 . 18565 1 512 . 1 1 43 43 ARG HB3 H 1 1.886 0.009 . . . . . . 43 R HB3 . 18565 1 513 . 1 1 43 43 ARG HG2 H 1 3.276 0.014 . . . . . . 43 R HG2 . 18565 1 514 . 1 1 43 43 ARG HG3 H 1 1.654 0.008 . . . . . . 43 R HG3 . 18565 1 515 . 1 1 43 43 ARG HE H 1 3.175 0.009 . . . . . . 43 R HE . 18565 1 516 . 1 1 43 43 ARG C C 13 178.426 0.005 . . . . . . 43 R C . 18565 1 517 . 1 1 43 43 ARG CA C 13 60.993 0.063 . . . . . . 43 R CA . 18565 1 518 . 1 1 43 43 ARG CB C 13 30.922 0.122 . . . . . . 43 R CB . 18565 1 519 . 1 1 43 43 ARG CG C 13 28.667 0.080 . . . . . . 43 R CG . 18565 1 520 . 1 1 43 43 ARG CD C 13 43.807 0.160 . . . . . . 43 R CD . 18565 1 521 . 1 1 43 43 ARG N N 15 121.227 0.069 . . . . . . 43 R N . 18565 1 522 . 1 1 44 44 GLN H H 1 8.711 0.008 . . . . . . 44 Q HN . 18565 1 523 . 1 1 44 44 GLN HA H 1 4.022 0.012 . . . . . . 44 Q HA . 18565 1 524 . 1 1 44 44 GLN HB2 H 1 2.283 0.014 . . . . . . 44 Q HB2 . 18565 1 525 . 1 1 44 44 GLN HG2 H 1 2.697 0.008 . . . . . . 44 Q HG2 . 18565 1 526 . 1 1 44 44 GLN HG3 H 1 2.061 0.009 . . . . . . 44 Q HG3 . 18565 1 527 . 1 1 44 44 GLN C C 13 178.829 0.010 . . . . . . 44 Q C . 18565 1 528 . 1 1 44 44 GLN CA C 13 59.845 0.050 . . . . . . 44 Q CA . 18565 1 529 . 1 1 44 44 GLN CB C 13 28.182 0.096 . . . . . . 44 Q CB . 18565 1 530 . 1 1 44 44 GLN CG C 13 34.627 0.080 . . . . . . 44 Q CG . 18565 1 531 . 1 1 44 44 GLN N N 15 116.608 0.050 . . . . . . 44 Q N . 18565 1 532 . 1 1 45 45 GLY H H 1 7.866 0.008 . . . . . . 45 G HN . 18565 1 533 . 1 1 45 45 GLY HA2 H 1 4.096 0.010 . . . . . . 45 G HA2 . 18565 1 534 . 1 1 45 45 GLY HA3 H 1 3.983 0.019 . . . . . . 45 G HA3 . 18565 1 535 . 1 1 45 45 GLY C C 13 176.955 0.010 . . . . . . 45 G C . 18565 1 536 . 1 1 45 45 GLY CA C 13 47.659 0.155 . . . . . . 45 G CA . 18565 1 537 . 1 1 45 45 GLY N N 15 107.610 0.048 . . . . . . 45 G N . 18565 1 538 . 1 1 46 46 LEU H H 1 8.155 0.009 . . . . . . 46 L HN . 18565 1 539 . 1 1 46 46 LEU HA H 1 4.153 0.010 . . . . . . 46 L HA . 18565 1 540 . 1 1 46 46 LEU HB2 H 1 2.084 0.012 . . . . . . 46 L HB2 . 18565 1 541 . 1 1 46 46 LEU HB3 H 1 1.207 0.008 . . . . . . 46 L HB3 . 18565 1 542 . 1 1 46 46 LEU HG H 1 1.652 0.000 . . . . . . 46 L HG . 18565 1 543 . 1 1 46 46 LEU HD11 H 1 0.936 0.011 . . . . . . 46 L HD1 . 18565 1 544 . 1 1 46 46 LEU HD12 H 1 0.936 0.011 . . . . . . 46 L HD1 . 18565 1 545 . 1 1 46 46 LEU HD13 H 1 0.936 0.011 . . . . . . 46 L HD1 . 18565 1 546 . 1 1 46 46 LEU HD21 H 1 0.815 0.010 . . . . . . 46 L HD2 . 18565 1 547 . 1 1 46 46 LEU HD22 H 1 0.815 0.010 . . . . . . 46 L HD2 . 18565 1 548 . 1 1 46 46 LEU HD23 H 1 0.815 0.010 . . . . . . 46 L HD2 . 18565 1 549 . 1 1 46 46 LEU C C 13 179.769 0.016 . . . . . . 46 L C . 18565 1 550 . 1 1 46 46 LEU CA C 13 57.842 0.146 . . . . . . 46 L CA . 18565 1 551 . 1 1 46 46 LEU CB C 13 44.093 0.071 . . . . . . 46 L CB . 18565 1 552 . 1 1 46 46 LEU CG C 13 26.678 0.166 . . . . . . 46 L CG . 18565 1 553 . 1 1 46 46 LEU CD1 C 13 23.115 0.000 . . . . . . 46 L CD . 18565 1 554 . 1 1 46 46 LEU CD2 C 13 23.115 0.000 . . . . . . 46 L CD . 18565 1 555 . 1 1 46 46 LEU N N 15 121.873 0.036 . . . . . . 46 L N . 18565 1 556 . 1 1 47 47 MET H H 1 8.442 0.012 . . . . . . 47 M HN . 18565 1 557 . 1 1 47 47 MET HA H 1 3.941 0.008 . . . . . . 47 M HA . 18565 1 558 . 1 1 47 47 MET HB2 H 1 2.480 0.012 . . . . . . 47 M HB2 . 18565 1 559 . 1 1 47 47 MET HB3 H 1 3.136 0.007 . . . . . . 47 M HB3 . 18565 1 560 . 1 1 47 47 MET HG2 H 1 1.785 0.011 . . . . . . 47 M HG2 . 18565 1 561 . 1 1 47 47 MET HG3 H 1 2.133 0.008 . . . . . . 47 M HG3 . 18565 1 562 . 1 1 47 47 MET C C 13 178.202 0.016 . . . . . . 47 M C . 18565 1 563 . 1 1 47 47 MET CA C 13 60.976 0.042 . . . . . . 47 M CA . 18565 1 564 . 1 1 47 47 MET CB C 13 34.047 0.134 . . . . . . 47 M CB . 18565 1 565 . 1 1 47 47 MET CG C 13 33.441 0.087 . . . . . . 47 M CG . 18565 1 566 . 1 1 47 47 MET N N 15 118.586 0.054 . . . . . . 47 M N . 18565 1 567 . 1 1 48 48 HIS H H 1 8.062 0.009 . . . . . . 48 H HN . 18565 1 568 . 1 1 48 48 HIS HA H 1 4.205 0.010 . . . . . . 48 H HA . 18565 1 569 . 1 1 48 48 HIS HB2 H 1 3.460 0.016 . . . . . . 48 H HB2 . 18565 1 570 . 1 1 48 48 HIS HB3 H 1 3.349 0.019 . . . . . . 48 H HB3 . 18565 1 571 . 1 1 48 48 HIS C C 13 177.931 0.016 . . . . . . 48 H C . 18565 1 572 . 1 1 48 48 HIS CA C 13 60.539 0.060 . . . . . . 48 H CA . 18565 1 573 . 1 1 48 48 HIS CB C 13 28.632 0.140 . . . . . . 48 H CB . 18565 1 574 . 1 1 48 48 HIS N N 15 118.284 0.080 . . . . . . 48 H N . 18565 1 575 . 1 1 49 49 GLU H H 1 8.188 0.007 . . . . . . 49 E HN . 18565 1 576 . 1 1 49 49 GLU HA H 1 4.093 0.017 . . . . . . 49 E HA . 18565 1 577 . 1 1 49 49 GLU HG2 H 1 2.443 0.012 . . . . . . 49 E HG2 . 18565 1 578 . 1 1 49 49 GLU HG3 H 1 2.332 0.009 . . . . . . 49 E HG3 . 18565 1 579 . 1 1 49 49 GLU C C 13 179.812 0.012 . . . . . . 49 E C . 18565 1 580 . 1 1 49 49 GLU CA C 13 59.272 0.029 . . . . . . 49 E CA . 18565 1 581 . 1 1 49 49 GLU CB C 13 29.864 0.024 . . . . . . 49 E CB . 18565 1 582 . 1 1 49 49 GLU CG C 13 36.148 0.058 . . . . . . 49 E CG . 18565 1 583 . 1 1 49 49 GLU N N 15 119.302 0.045 . . . . . . 49 E N . 18565 1 584 . 1 1 50 50 LEU H H 1 8.637 0.008 . . . . . . 50 L HN . 18565 1 585 . 1 1 50 50 LEU HA H 1 4.101 0.015 . . . . . . 50 L HA . 18565 1 586 . 1 1 50 50 LEU HB2 H 1 1.994 0.006 . . . . . . 50 L HB2 . 18565 1 587 . 1 1 50 50 LEU HB3 H 1 1.461 0.008 . . . . . . 50 L HB3 . 18565 1 588 . 1 1 50 50 LEU HG H 1 0.909 0.006 . . . . . . 50 L HG . 18565 1 589 . 1 1 50 50 LEU HD11 H 1 1.538 0.010 . . . . . . 50 L HD1 . 18565 1 590 . 1 1 50 50 LEU HD12 H 1 1.538 0.010 . . . . . . 50 L HD1 . 18565 1 591 . 1 1 50 50 LEU HD13 H 1 1.538 0.010 . . . . . . 50 L HD1 . 18565 1 592 . 1 1 50 50 LEU HD21 H 1 1.087 0.010 . . . . . . 50 L HD2 . 18565 1 593 . 1 1 50 50 LEU HD22 H 1 1.087 0.010 . . . . . . 50 L HD2 . 18565 1 594 . 1 1 50 50 LEU HD23 H 1 1.087 0.010 . . . . . . 50 L HD2 . 18565 1 595 . 1 1 50 50 LEU C C 13 177.708 0.032 . . . . . . 50 L C . 18565 1 596 . 1 1 50 50 LEU CA C 13 57.735 0.123 . . . . . . 50 L CA . 18565 1 597 . 1 1 50 50 LEU CB C 13 41.019 0.060 . . . . . . 50 L CB . 18565 1 598 . 1 1 50 50 LEU CG C 13 28.894 0.077 . . . . . . 50 L CG . 18565 1 599 . 1 1 50 50 LEU CD1 C 13 25.679 0.048 . . . . . . 50 L CD . 18565 1 600 . 1 1 50 50 LEU CD2 C 13 25.679 0.048 . . . . . . 50 L CD . 18565 1 601 . 1 1 50 50 LEU N N 15 120.281 0.057 . . . . . . 50 L N . 18565 1 602 . 1 1 51 51 MET H H 1 8.057 0.005 . . . . . . 51 M HN . 18565 1 603 . 1 1 51 51 MET HA H 1 3.683 0.009 . . . . . . 51 M HA . 18565 1 604 . 1 1 51 51 MET HB2 H 1 2.233 0.011 . . . . . . 51 M HB2 . 18565 1 605 . 1 1 51 51 MET HB3 H 1 2.678 0.013 . . . . . . 51 M HB3 . 18565 1 606 . 1 1 51 51 MET HG2 H 1 1.907 0.001 . . . . . . 51 M HG2 . 18565 1 607 . 1 1 51 51 MET HG3 H 1 1.942 0.009 . . . . . . 51 M HG3 . 18565 1 608 . 1 1 51 51 MET C C 13 177.126 0.012 . . . . . . 51 M C . 18565 1 609 . 1 1 51 51 MET CA C 13 60.966 0.046 . . . . . . 51 M CA . 18565 1 610 . 1 1 51 51 MET CB C 13 32.946 0.083 . . . . . . 51 M CB . 18565 1 611 . 1 1 51 51 MET CG C 13 32.328 0.000 . . . . . . 51 M CG . 18565 1 612 . 1 1 51 51 MET N N 15 118.919 0.071 . . . . . . 51 M N . 18565 1 613 . 1 1 52 52 GLU H H 1 7.459 0.007 . . . . . . 52 E HN . 18565 1 614 . 1 1 52 52 GLU HA H 1 4.142 0.015 . . . . . . 52 E HA . 18565 1 615 . 1 1 52 52 GLU HB2 H 1 2.197 0.011 . . . . . . 52 E HB2 . 18565 1 616 . 1 1 52 52 GLU HB3 H 1 1.848 0.006 . . . . . . 52 E HB3 . 18565 1 617 . 1 1 52 52 GLU HG2 H 1 2.428 0.007 . . . . . . 52 E HG2 . 18565 1 618 . 1 1 52 52 GLU HG3 H 1 2.111 0.004 . . . . . . 52 E HG3 . 18565 1 619 . 1 1 52 52 GLU C C 13 179.031 0.015 . . . . . . 52 E C . 18565 1 620 . 1 1 52 52 GLU CA C 13 59.531 0.097 . . . . . . 52 E CA . 18565 1 621 . 1 1 52 52 GLU CB C 13 29.368 0.015 . . . . . . 52 E CB . 18565 1 622 . 1 1 52 52 GLU CG C 13 36.392 0.122 . . . . . . 52 E CG . 18565 1 623 . 1 1 52 52 GLU N N 15 116.890 0.055 . . . . . . 52 E N . 18565 1 624 . 1 1 53 53 LEU H H 1 7.958 0.010 . . . . . . 53 L HN . 18565 1 625 . 1 1 53 53 LEU HA H 1 4.149 0.008 . . . . . . 53 L HA . 18565 1 626 . 1 1 53 53 LEU HB2 H 1 2.092 0.010 . . . . . . 53 L HB2 . 18565 1 627 . 1 1 53 53 LEU HB3 H 1 1.459 0.013 . . . . . . 53 L HB3 . 18565 1 628 . 1 1 53 53 LEU HG H 1 1.978 0.007 . . . . . . 53 L HG . 18565 1 629 . 1 1 53 53 LEU HD11 H 1 0.934 0.008 . . . . . . 53 L HD1 . 18565 1 630 . 1 1 53 53 LEU HD12 H 1 0.934 0.008 . . . . . . 53 L HD1 . 18565 1 631 . 1 1 53 53 LEU HD13 H 1 0.934 0.008 . . . . . . 53 L HD1 . 18565 1 632 . 1 1 53 53 LEU C C 13 180.548 0.019 . . . . . . 53 L C . 18565 1 633 . 1 1 53 53 LEU CA C 13 58.074 0.026 . . . . . . 53 L CA . 18565 1 634 . 1 1 53 53 LEU CB C 13 42.211 0.106 . . . . . . 53 L CB . 18565 1 635 . 1 1 53 53 LEU CG C 13 25.741 0.000 . . . . . . 53 L CG . 18565 1 636 . 1 1 53 53 LEU CD1 C 13 22.477 0.107 . . . . . . 53 L CD . 18565 1 637 . 1 1 53 53 LEU CD2 C 13 22.477 0.107 . . . . . . 53 L CD . 18565 1 638 . 1 1 53 53 LEU N N 15 118.477 0.078 . . . . . . 53 L N . 18565 1 639 . 1 1 54 54 ILE H H 1 8.287 0.008 . . . . . . 54 I HN . 18565 1 640 . 1 1 54 54 ILE HA H 1 3.479 0.022 . . . . . . 54 I HA . 18565 1 641 . 1 1 54 54 ILE HB H 1 1.896 0.010 . . . . . . 54 I HB . 18565 1 642 . 1 1 54 54 ILE HG12 H 1 0.523 0.008 . . . . . . 54 I HG12 . 18565 1 643 . 1 1 54 54 ILE HG13 H 1 1.761 0.009 . . . . . . 54 I HG13 . 18565 1 644 . 1 1 54 54 ILE HG21 H 1 0.998 0.173 . . . . . . 54 I HG2 . 18565 1 645 . 1 1 54 54 ILE HG22 H 1 0.998 0.173 . . . . . . 54 I HG2 . 18565 1 646 . 1 1 54 54 ILE HG23 H 1 0.998 0.173 . . . . . . 54 I HG2 . 18565 1 647 . 1 1 54 54 ILE HD11 H 1 0.720 0.030 . . . . . . 54 I HD1 . 18565 1 648 . 1 1 54 54 ILE HD12 H 1 0.720 0.030 . . . . . . 54 I HD1 . 18565 1 649 . 1 1 54 54 ILE HD13 H 1 0.720 0.030 . . . . . . 54 I HD1 . 18565 1 650 . 1 1 54 54 ILE C C 13 177.102 0.023 . . . . . . 54 I C . 18565 1 651 . 1 1 54 54 ILE CA C 13 66.377 0.129 . . . . . . 54 I CA . 18565 1 652 . 1 1 54 54 ILE CB C 13 38.050 0.052 . . . . . . 54 I CB . 18565 1 653 . 1 1 54 54 ILE CG1 C 13 29.360 0.082 . . . . . . 54 I CG1 . 18565 1 654 . 1 1 54 54 ILE CG2 C 13 17.640 0.043 . . . . . . 54 I CG2 . 18565 1 655 . 1 1 54 54 ILE CD1 C 13 14.258 0.048 . . . . . . 54 I CD . 18565 1 656 . 1 1 54 54 ILE N N 15 121.652 0.088 . . . . . . 54 I N . 18565 1 657 . 1 1 55 55 ASP H H 1 8.267 0.007 . . . . . . 55 D HN . 18565 1 658 . 1 1 55 55 ASP HA H 1 4.316 0.012 . . . . . . 55 D HA . 18565 1 659 . 1 1 55 55 ASP HB2 H 1 2.956 0.016 . . . . . . 55 D HB2 . 18565 1 660 . 1 1 55 55 ASP HB3 H 1 2.653 0.012 . . . . . . 55 D HB3 . 18565 1 661 . 1 1 55 55 ASP C C 13 179.372 0.012 . . . . . . 55 D C . 18565 1 662 . 1 1 55 55 ASP CA C 13 57.951 0.067 . . . . . . 55 D CA . 18565 1 663 . 1 1 55 55 ASP CB C 13 39.589 0.047 . . . . . . 55 D CB . 18565 1 664 . 1 1 55 55 ASP N N 15 121.772 0.056 . . . . . . 55 D N . 18565 1 665 . 1 1 56 56 LEU H H 1 8.259 0.010 . . . . . . 56 L HN . 18565 1 666 . 1 1 56 56 LEU HA H 1 4.179 0.011 . . . . . . 56 L HA . 18565 1 667 . 1 1 56 56 LEU HB2 H 1 1.878 0.014 . . . . . . 56 L HB2 . 18565 1 668 . 1 1 56 56 LEU HB3 H 1 1.692 0.010 . . . . . . 56 L HB3 . 18565 1 669 . 1 1 56 56 LEU HG H 1 0.420 0.011 . . . . . . 56 L HG . 18565 1 670 . 1 1 56 56 LEU HD11 H 1 0.836 0.021 . . . . . . 56 L HD1 . 18565 1 671 . 1 1 56 56 LEU HD12 H 1 0.836 0.021 . . . . . . 56 L HD1 . 18565 1 672 . 1 1 56 56 LEU HD13 H 1 0.836 0.021 . . . . . . 56 L HD1 . 18565 1 673 . 1 1 56 56 LEU HD21 H 1 0.932 0.011 . . . . . . 56 L HD2 . 18565 1 674 . 1 1 56 56 LEU HD22 H 1 0.932 0.011 . . . . . . 56 L HD2 . 18565 1 675 . 1 1 56 56 LEU HD23 H 1 0.932 0.011 . . . . . . 56 L HD2 . 18565 1 676 . 1 1 56 56 LEU C C 13 179.763 0.014 . . . . . . 56 L C . 18565 1 677 . 1 1 56 56 LEU CA C 13 57.729 0.129 . . . . . . 56 L CA . 18565 1 678 . 1 1 56 56 LEU CB C 13 42.144 0.063 . . . . . . 56 L CB . 18565 1 679 . 1 1 56 56 LEU CG C 13 25.142 0.080 . . . . . . 56 L CG . 18565 1 680 . 1 1 56 56 LEU CD1 C 13 23.533 0.174 . . . . . . 56 L CD . 18565 1 681 . 1 1 56 56 LEU CD2 C 13 23.533 0.174 . . . . . . 56 L CD . 18565 1 682 . 1 1 56 56 LEU N N 15 120.370 0.070 . . . . . . 56 L N . 18565 1 683 . 1 1 57 57 TYR H H 1 8.295 0.009 . . . . . . 57 Y HN . 18565 1 684 . 1 1 57 57 TYR HA H 1 4.068 0.013 . . . . . . 57 Y HA . 18565 1 685 . 1 1 57 57 TYR HB2 H 1 3.322 0.015 . . . . . . 57 Y HB2 . 18565 1 686 . 1 1 57 57 TYR HB3 H 1 3.122 0.010 . . . . . . 57 Y HB3 . 18565 1 687 . 1 1 57 57 TYR C C 13 177.121 0.034 . . . . . . 57 Y C . 18565 1 688 . 1 1 57 57 TYR CA C 13 61.907 0.086 . . . . . . 57 Y CA . 18565 1 689 . 1 1 57 57 TYR CB C 13 38.569 0.040 . . . . . . 57 Y CB . 18565 1 690 . 1 1 57 57 TYR N N 15 124.020 0.065 . . . . . . 57 Y N . 18565 1 691 . 1 1 58 58 GLU H H 1 8.671 0.009 . . . . . . 58 E HN . 18565 1 692 . 1 1 58 58 GLU HA H 1 3.926 0.008 . . . . . . 58 E HA . 18565 1 693 . 1 1 58 58 GLU HB2 H 1 2.347 0.006 . . . . . . 58 E HB2 . 18565 1 694 . 1 1 58 58 GLU HG2 H 1 2.130 0.006 . . . . . . 58 E HG2 . 18565 1 695 . 1 1 58 58 GLU HG3 H 1 2.164 0.000 . . . . . . 58 E HG3 . 18565 1 696 . 1 1 58 58 GLU C C 13 177.370 0.018 . . . . . . 58 E C . 18565 1 697 . 1 1 58 58 GLU CA C 13 59.301 0.036 . . . . . . 58 E CA . 18565 1 698 . 1 1 58 58 GLU CB C 13 29.828 0.059 . . . . . . 58 E CB . 18565 1 699 . 1 1 58 58 GLU CG C 13 36.421 0.000 . . . . . . 58 E CG . 18565 1 700 . 1 1 58 58 GLU N N 15 119.564 0.050 . . . . . . 58 E N . 18565 1 701 . 1 1 59 59 GLU H H 1 7.769 0.006 . . . . . . 59 E HN . 18565 1 702 . 1 1 59 59 GLU HA H 1 4.097 0.017 . . . . . . 59 E HA . 18565 1 703 . 1 1 59 59 GLU HB2 H 1 2.142 0.009 . . . . . . 59 E HB2 . 18565 1 704 . 1 1 59 59 GLU HB3 H 1 2.362 0.001 . . . . . . 59 E HB3 . 18565 1 705 . 1 1 59 59 GLU HG2 H 1 2.665 0.008 . . . . . . 59 E HG2 . 18565 1 706 . 1 1 59 59 GLU HG3 H 1 2.333 0.044 . . . . . . 59 E HG3 . 18565 1 707 . 1 1 59 59 GLU C C 13 177.883 0.007 . . . . . . 59 E C . 18565 1 708 . 1 1 59 59 GLU CA C 13 58.414 0.084 . . . . . . 59 E CA . 18565 1 709 . 1 1 59 59 GLU CB C 13 30.063 0.159 . . . . . . 59 E CB . 18565 1 710 . 1 1 59 59 GLU CG C 13 36.360 0.101 . . . . . . 59 E CG . 18565 1 711 . 1 1 59 59 GLU N N 15 115.901 0.044 . . . . . . 59 E N . 18565 1 712 . 1 1 60 60 SER H H 1 7.834 0.008 . . . . . . 60 S HN . 18565 1 713 . 1 1 60 60 SER HA H 1 4.387 0.013 . . . . . . 60 S HA . 18565 1 714 . 1 1 60 60 SER HB2 H 1 4.067 0.000 . . . . . . 60 S HB2 . 18565 1 715 . 1 1 60 60 SER HB3 H 1 3.966 0.012 . . . . . . 60 S HB3 . 18565 1 716 . 1 1 60 60 SER C C 13 174.763 0.006 . . . . . . 60 S C . 18565 1 717 . 1 1 60 60 SER CA C 13 60.032 0.073 . . . . . . 60 S CA . 18565 1 718 . 1 1 60 60 SER CB C 13 64.200 0.207 . . . . . . 60 S CB . 18565 1 719 . 1 1 60 60 SER N N 15 112.520 0.040 . . . . . . 60 S N . 18565 1 720 . 1 1 61 61 GLN H H 1 8.085 0.009 . . . . . . 61 Q HN . 18565 1 721 . 1 1 61 61 GLN HA H 1 4.742 0.006 . . . . . . 61 Q HA . 18565 1 722 . 1 1 61 61 GLN HB2 H 1 1.498 0.016 . . . . . . 61 Q HB2 . 18565 1 723 . 1 1 61 61 GLN HB3 H 1 1.926 0.010 . . . . . . 61 Q HB3 . 18565 1 724 . 1 1 61 61 GLN HG2 H 1 2.054 0.019 . . . . . . 61 Q HG2 . 18565 1 725 . 1 1 61 61 GLN HG3 H 1 1.878 0.002 . . . . . . 61 Q HG3 . 18565 1 726 . 1 1 61 61 GLN C C 13 173.038 0.000 . . . . . . 61 Q C . 18565 1 727 . 1 1 61 61 GLN CA C 13 53.806 0.058 . . . . . . 61 Q CA . 18565 1 728 . 1 1 61 61 GLN CB C 13 28.919 0.030 . . . . . . 61 Q CB . 18565 1 729 . 1 1 61 61 GLN CG C 13 33.315 0.089 . . . . . . 61 Q CG . 18565 1 730 . 1 1 61 61 GLN N N 15 120.474 0.049 . . . . . . 61 Q N . 18565 1 731 . 1 1 62 62 PRO HA H 1 4.520 0.006 . . . . . . 62 P HA . 18565 1 732 . 1 1 62 62 PRO HB2 H 1 2.391 0.011 . . . . . . 62 P HB1 . 18565 1 733 . 1 1 62 62 PRO HB3 H 1 1.985 0.006 . . . . . . 62 P HB2 . 18565 1 734 . 1 1 62 62 PRO HG2 H 1 2.024 0.007 . . . . . . 62 P HG2 . 18565 1 735 . 1 1 62 62 PRO HG3 H 1 2.646 0.801 . . . . . . 62 P HG3 . 18565 1 736 . 1 1 62 62 PRO HD2 H 1 3.566 0.047 . . . . . . 62 P HD2 . 18565 1 737 . 1 1 62 62 PRO HD3 H 1 3.397 0.012 . . . . . . 62 P HD3 . 18565 1 738 . 1 1 62 62 PRO C C 13 177.655 0.006 . . . . . . 62 P C . 18565 1 739 . 1 1 62 62 PRO CA C 13 64.594 0.087 . . . . . . 62 P CA . 18565 1 740 . 1 1 62 62 PRO CB C 13 32.110 0.083 . . . . . . 62 P CB . 18565 1 741 . 1 1 62 62 PRO CG C 13 27.353 0.034 . . . . . . 62 P CG . 18565 1 742 . 1 1 62 62 PRO CD C 13 50.168 0.087 . . . . . . 62 P CD . 18565 1 743 . 1 1 63 63 SER H H 1 8.229 0.007 . . . . . . 63 S HN . 18565 1 744 . 1 1 63 63 SER HA H 1 4.589 0.033 . . . . . . 63 S HA . 18565 1 745 . 1 1 63 63 SER HB2 H 1 3.960 0.016 . . . . . . 63 S HB2 . 18565 1 746 . 1 1 63 63 SER C C 13 174.812 0.011 . . . . . . 63 S C . 18565 1 747 . 1 1 63 63 SER CA C 13 57.629 0.039 . . . . . . 63 S CA . 18565 1 748 . 1 1 63 63 SER CB C 13 63.638 0.066 . . . . . . 63 S CB . 18565 1 749 . 1 1 63 63 SER N N 15 112.865 0.033 . . . . . . 63 S N . 18565 1 750 . 1 1 64 64 SER H H 1 7.824 0.006 . . . . . . 64 S HN . 18565 1 751 . 1 1 64 64 SER HA H 1 4.699 0.015 . . . . . . 64 S HA . 18565 1 752 . 1 1 64 64 SER HB2 H 1 4.308 0.012 . . . . . . 64 S HB2 . 18565 1 753 . 1 1 64 64 SER C C 13 177.193 0.027 . . . . . . 64 S C . 18565 1 754 . 1 1 64 64 SER CA C 13 58.769 0.000 . . . . . . 64 S CA . 18565 1 755 . 1 1 64 64 SER CB C 13 63.932 0.054 . . . . . . 64 S CB . 18565 1 756 . 1 1 64 64 SER N N 15 116.450 0.042 . . . . . . 64 S N . 18565 1 757 . 1 1 65 65 GLU HA H 1 4.246 0.007 . . . . . . 65 E HA . 18565 1 758 . 1 1 65 65 GLU HB2 H 1 2.243 0.006 . . . . . . 65 E HB2 . 18565 1 759 . 1 1 65 65 GLU HB3 H 1 1.971 0.006 . . . . . . 65 E HB3 . 18565 1 760 . 1 1 65 65 GLU HG3 H 1 2.465 0.007 . . . . . . 65 E HG3 . 18565 1 761 . 1 1 65 65 GLU C C 13 177.612 0.007 . . . . . . 65 E C . 18565 1 762 . 1 1 65 65 GLU CA C 13 58.729 0.038 . . . . . . 65 E CA . 18565 1 763 . 1 1 65 65 GLU CB C 13 29.857 0.054 . . . . . . 65 E CB . 18565 1 764 . 1 1 65 65 GLU CG C 13 36.898 0.036 . . . . . . 65 E CG . 18565 1 765 . 1 1 66 66 ARG H H 1 8.081 0.009 . . . . . . 66 R HN . 18565 1 766 . 1 1 66 66 ARG HA H 1 3.945 0.012 . . . . . . 66 R HA . 18565 1 767 . 1 1 66 66 ARG HB2 H 1 0.889 0.008 . . . . . . 66 R HB2 . 18565 1 768 . 1 1 66 66 ARG HB3 H 1 1.219 0.017 . . . . . . 66 R HB3 . 18565 1 769 . 1 1 66 66 ARG HG2 H 1 1.312 0.341 . . . . . . 66 R HG2 . 18565 1 770 . 1 1 66 66 ARG HG3 H 1 2.476 0.005 . . . . . . 66 R HG3 . 18565 1 771 . 1 1 66 66 ARG C C 13 175.943 0.010 . . . . . . 66 R C . 18565 1 772 . 1 1 66 66 ARG CA C 13 57.270 0.040 . . . . . . 66 R CA . 18565 1 773 . 1 1 66 66 ARG CB C 13 30.114 0.087 . . . . . . 66 R CB . 18565 1 774 . 1 1 66 66 ARG CG C 13 28.604 0.063 . . . . . . 66 R CG . 18565 1 775 . 1 1 66 66 ARG N N 15 116.393 0.048 . . . . . . 66 R N . 18565 1 776 . 1 1 67 67 LEU H H 1 7.363 0.010 . . . . . . 67 L HN . 18565 1 777 . 1 1 67 67 LEU HA H 1 3.874 0.020 . . . . . . 67 L HA . 18565 1 778 . 1 1 67 67 LEU HB2 H 1 1.868 0.016 . . . . . . 67 L HB2 . 18565 1 779 . 1 1 67 67 LEU HB3 H 1 1.526 0.012 . . . . . . 67 L HB3 . 18565 1 780 . 1 1 67 67 LEU HG H 1 1.177 0.003 . . . . . . 67 L HG . 18565 1 781 . 1 1 67 67 LEU HD11 H 1 1.042 0.038 . . . . . . 67 L HD1 . 18565 1 782 . 1 1 67 67 LEU HD12 H 1 1.042 0.038 . . . . . . 67 L HD1 . 18565 1 783 . 1 1 67 67 LEU HD13 H 1 1.042 0.038 . . . . . . 67 L HD1 . 18565 1 784 . 1 1 67 67 LEU HD21 H 1 1.167 0.008 . . . . . . 67 L HD2 . 18565 1 785 . 1 1 67 67 LEU HD22 H 1 1.167 0.008 . . . . . . 67 L HD2 . 18565 1 786 . 1 1 67 67 LEU HD23 H 1 1.167 0.008 . . . . . . 67 L HD2 . 18565 1 787 . 1 1 67 67 LEU C C 13 178.313 0.009 . . . . . . 67 L C . 18565 1 788 . 1 1 67 67 LEU CA C 13 58.266 0.128 . . . . . . 67 L CA . 18565 1 789 . 1 1 67 67 LEU CB C 13 41.647 0.047 . . . . . . 67 L CB . 18565 1 790 . 1 1 67 67 LEU CG C 13 25.449 0.056 . . . . . . 67 L CG . 18565 1 791 . 1 1 67 67 LEU CD1 C 13 23.897 0.114 . . . . . . 67 L CD . 18565 1 792 . 1 1 67 67 LEU CD2 C 13 23.897 0.114 . . . . . . 67 L CD . 18565 1 793 . 1 1 67 67 LEU N N 15 115.837 0.074 . . . . . . 67 L N . 18565 1 794 . 1 1 68 68 ASN H H 1 8.336 0.007 . . . . . . 68 N HN . 18565 1 795 . 1 1 68 68 ASN HA H 1 4.450 0.012 . . . . . . 68 N HA . 18565 1 796 . 1 1 68 68 ASN HB2 H 1 2.915 0.024 . . . . . . 68 N HB2 . 18565 1 797 . 1 1 68 68 ASN HB3 H 1 2.962 0.011 . . . . . . 68 N HB3 . 18565 1 798 . 1 1 68 68 ASN C C 13 178.085 0.008 . . . . . . 68 N C . 18565 1 799 . 1 1 68 68 ASN CA C 13 57.049 0.041 . . . . . . 68 N CA . 18565 1 800 . 1 1 68 68 ASN CB C 13 37.411 0.047 . . . . . . 68 N CB . 18565 1 801 . 1 1 68 68 ASN N N 15 118.359 0.044 . . . . . . 68 N N . 18565 1 802 . 1 1 69 69 ALA H H 1 8.182 0.006 . . . . . . 69 A HN . 18565 1 803 . 1 1 69 69 ALA HA H 1 4.517 0.015 . . . . . . 69 A HA . 18565 1 804 . 1 1 69 69 ALA HB1 H 1 1.410 0.009 . . . . . . 69 A HB . 18565 1 805 . 1 1 69 69 ALA HB2 H 1 1.410 0.009 . . . . . . 69 A HB . 18565 1 806 . 1 1 69 69 ALA HB3 H 1 1.410 0.009 . . . . . . 69 A HB . 18565 1 807 . 1 1 69 69 ALA C C 13 179.459 0.012 . . . . . . 69 A C . 18565 1 808 . 1 1 69 69 ALA CA C 13 54.924 0.129 . . . . . . 69 A CA . 18565 1 809 . 1 1 69 69 ALA CB C 13 18.273 0.153 . . . . . . 69 A CB . 18565 1 810 . 1 1 69 69 ALA N N 15 122.748 0.049 . . . . . . 69 A N . 18565 1 811 . 1 1 70 70 PHE H H 1 8.019 0.009 . . . . . . 70 F HN . 18565 1 812 . 1 1 70 70 PHE HA H 1 4.472 0.013 . . . . . . 70 F HA . 18565 1 813 . 1 1 70 70 PHE HB2 H 1 3.206 0.020 . . . . . . 70 F HB2 . 18565 1 814 . 1 1 70 70 PHE C C 13 178.252 0.012 . . . . . . 70 F C . 18565 1 815 . 1 1 70 70 PHE CA C 13 58.315 0.081 . . . . . . 70 F CA . 18565 1 816 . 1 1 70 70 PHE CB C 13 36.798 0.041 . . . . . . 70 F CB . 18565 1 817 . 1 1 70 70 PHE N N 15 116.630 0.063 . . . . . . 70 F N . 18565 1 818 . 1 1 71 71 ARG H H 1 8.899 0.020 . . . . . . 71 R HN . 18565 1 819 . 1 1 71 71 ARG HA H 1 3.926 0.018 . . . . . . 71 R HA . 18565 1 820 . 1 1 71 71 ARG HB2 H 1 1.977 0.013 . . . . . . 71 R HB2 . 18565 1 821 . 1 1 71 71 ARG HB3 H 1 2.236 0.011 . . . . . . 71 R HB3 . 18565 1 822 . 1 1 71 71 ARG HD2 H 1 2.350 0.000 . . . . . . 71 R HD1 . 18565 1 823 . 1 1 71 71 ARG HE H 1 3.162 0.009 . . . . . . 71 R HE . 18565 1 824 . 1 1 71 71 ARG C C 13 178.950 0.045 . . . . . . 71 R C . 18565 1 825 . 1 1 71 71 ARG CA C 13 60.237 0.068 . . . . . . 71 R CA . 18565 1 826 . 1 1 71 71 ARG CB C 13 29.980 0.140 . . . . . . 71 R CB . 18565 1 827 . 1 1 71 71 ARG CG C 13 29.092 0.000 . . . . . . 71 R CG . 18565 1 828 . 1 1 71 71 ARG CD C 13 43.480 0.044 . . . . . . 71 R CD . 18565 1 829 . 1 1 71 71 ARG N N 15 120.065 0.058 . . . . . . 71 R N . 18565 1 830 . 1 1 72 72 GLU H H 1 7.598 0.006 . . . . . . 72 E HN . 18565 1 831 . 1 1 72 72 GLU HA H 1 4.017 0.011 . . . . . . 72 E HA . 18565 1 832 . 1 1 72 72 GLU HB2 H 1 2.183 0.009 . . . . . . 72 E HB2 . 18565 1 833 . 1 1 72 72 GLU HB3 H 1 2.109 0.011 . . . . . . 72 E HB3 . 18565 1 834 . 1 1 72 72 GLU HG2 H 1 1.998 0.045 . . . . . . 72 E HG2 . 18565 1 835 . 1 1 72 72 GLU HG3 H 1 2.141 0.007 . . . . . . 72 E HG3 . 18565 1 836 . 1 1 72 72 GLU C C 13 178.888 0.007 . . . . . . 72 E C . 18565 1 837 . 1 1 72 72 GLU CA C 13 59.639 0.045 . . . . . . 72 E CA . 18565 1 838 . 1 1 72 72 GLU CB C 13 28.702 0.053 . . . . . . 72 E CB . 18565 1 839 . 1 1 72 72 GLU CG C 13 35.980 0.039 . . . . . . 72 E CG . 18565 1 840 . 1 1 72 72 GLU N N 15 121.818 0.054 . . . . . . 72 E N . 18565 1 841 . 1 1 73 73 LEU H H 1 7.890 0.008 . . . . . . 73 L HN . 18565 1 842 . 1 1 73 73 LEU HA H 1 3.552 0.009 . . . . . . 73 L HA . 18565 1 843 . 1 1 73 73 LEU HB2 H 1 1.516 0.010 . . . . . . 73 L HB2 . 18565 1 844 . 1 1 73 73 LEU HB3 H 1 2.147 0.006 . . . . . . 73 L HB3 . 18565 1 845 . 1 1 73 73 LEU HG H 1 0.968 0.024 . . . . . . 73 L HG . 18565 1 846 . 1 1 73 73 LEU HD11 H 1 1.438 0.000 . . . . . . 73 L HD1 . 18565 1 847 . 1 1 73 73 LEU HD12 H 1 1.438 0.000 . . . . . . 73 L HD1 . 18565 1 848 . 1 1 73 73 LEU HD13 H 1 1.438 0.000 . . . . . . 73 L HD1 . 18565 1 849 . 1 1 73 73 LEU HD21 H 1 1.056 0.025 . . . . . . 73 L HD2 . 18565 1 850 . 1 1 73 73 LEU HD22 H 1 1.056 0.025 . . . . . . 73 L HD2 . 18565 1 851 . 1 1 73 73 LEU HD23 H 1 1.056 0.025 . . . . . . 73 L HD2 . 18565 1 852 . 1 1 73 73 LEU C C 13 177.869 0.013 . . . . . . 73 L C . 18565 1 853 . 1 1 73 73 LEU CA C 13 57.441 0.066 . . . . . . 73 L CA . 18565 1 854 . 1 1 73 73 LEU CB C 13 41.554 0.060 . . . . . . 73 L CB . 18565 1 855 . 1 1 73 73 LEU CG C 13 27.819 0.089 . . . . . . 73 L CG . 18565 1 856 . 1 1 73 73 LEU CD1 C 13 23.821 0.120 . . . . . . 73 L CD . 18565 1 857 . 1 1 73 73 LEU CD2 C 13 23.821 0.120 . . . . . . 73 L CD . 18565 1 858 . 1 1 73 73 LEU N N 15 121.239 0.049 . . . . . . 73 L N . 18565 1 859 . 1 1 74 74 ARG H H 1 8.542 0.007 . . . . . . 74 R HN . 18565 1 860 . 1 1 74 74 ARG HA H 1 3.700 0.008 . . . . . . 74 R HA . 18565 1 861 . 1 1 74 74 ARG HB2 H 1 1.908 0.017 . . . . . . 74 R HB2 . 18565 1 862 . 1 1 74 74 ARG HG2 H 1 1.477 0.064 . . . . . . 74 R HG2 . 18565 1 863 . 1 1 74 74 ARG HG3 H 1 1.852 0.000 . . . . . . 74 R HG3 . 18565 1 864 . 1 1 74 74 ARG HD2 H 1 2.201 0.025 . . . . . . 74 R HD2 . 18565 1 865 . 1 1 74 74 ARG HD3 H 1 2.929 0.000 . . . . . . 74 R HD3 . 18565 1 866 . 1 1 74 74 ARG C C 13 177.864 0.009 . . . . . . 74 R C . 18565 1 867 . 1 1 74 74 ARG CA C 13 60.931 0.084 . . . . . . 74 R CA . 18565 1 868 . 1 1 74 74 ARG CB C 13 30.105 0.027 . . . . . . 74 R CB . 18565 1 869 . 1 1 74 74 ARG CG C 13 28.281 0.062 . . . . . . 74 R CG . 18565 1 870 . 1 1 74 74 ARG CD C 13 43.826 0.069 . . . . . . 74 R CD . 18565 1 871 . 1 1 74 74 ARG N N 15 119.294 0.066 . . . . . . 74 R N . 18565 1 872 . 1 1 75 75 THR H H 1 7.898 0.008 . . . . . . 75 T HN . 18565 1 873 . 1 1 75 75 THR HA H 1 4.094 0.009 . . . . . . 75 T HA . 18565 1 874 . 1 1 75 75 THR HB H 1 4.286 0.012 . . . . . . 75 T HB . 18565 1 875 . 1 1 75 75 THR HG1 H 1 4.190 0.115 . . . . . . 75 T HG1 . 18565 1 876 . 1 1 75 75 THR HG21 H 1 1.255 0.011 . . . . . . 75 T HG2 . 18565 1 877 . 1 1 75 75 THR HG22 H 1 1.255 0.011 . . . . . . 75 T HG2 . 18565 1 878 . 1 1 75 75 THR HG23 H 1 1.255 0.011 . . . . . . 75 T HG2 . 18565 1 879 . 1 1 75 75 THR C C 13 176.473 0.006 . . . . . . 75 T C . 18565 1 880 . 1 1 75 75 THR CA C 13 66.491 0.066 . . . . . . 75 T CA . 18565 1 881 . 1 1 75 75 THR CB C 13 68.745 0.157 . . . . . . 75 T CB . 18565 1 882 . 1 1 75 75 THR CG2 C 13 22.052 0.204 . . . . . . 75 T CG . 18565 1 883 . 1 1 75 75 THR N N 15 114.845 0.053 . . . . . . 75 T N . 18565 1 884 . 1 1 76 76 GLN H H 1 7.721 0.005 . . . . . . 76 Q HN . 18565 1 885 . 1 1 76 76 GLN HA H 1 3.864 0.012 . . . . . . 76 Q HA . 18565 1 886 . 1 1 76 76 GLN HB2 H 1 2.477 0.015 . . . . . . 76 Q HB2 . 18565 1 887 . 1 1 76 76 GLN HB3 H 1 1.826 0.000 . . . . . . 76 Q HB3 . 18565 1 888 . 1 1 76 76 GLN HG2 H 1 2.330 0.005 . . . . . . 76 Q HG2 . 18565 1 889 . 1 1 76 76 GLN HG3 H 1 2.124 0.008 . . . . . . 76 Q HG3 . 18565 1 890 . 1 1 76 76 GLN C C 13 180.375 0.010 . . . . . . 76 Q C . 18565 1 891 . 1 1 76 76 GLN CA C 13 58.842 0.040 . . . . . . 76 Q CA . 18565 1 892 . 1 1 76 76 GLN CB C 13 27.852 0.029 . . . . . . 76 Q CB . 18565 1 893 . 1 1 76 76 GLN CG C 13 32.162 0.194 . . . . . . 76 Q CG . 18565 1 894 . 1 1 76 76 GLN N N 15 121.220 0.047 . . . . . . 76 Q N . 18565 1 895 . 1 1 77 77 LEU H H 1 8.075 0.011 . . . . . . 77 L HN . 18565 1 896 . 1 1 77 77 LEU HA H 1 3.918 0.010 . . . . . . 77 L HA . 18565 1 897 . 1 1 77 77 LEU HB2 H 1 1.888 0.002 . . . . . . 77 L HB2 . 18565 1 898 . 1 1 77 77 LEU HB3 H 1 1.213 0.011 . . . . . . 77 L HB3 . 18565 1 899 . 1 1 77 77 LEU HG H 1 0.810 0.011 . . . . . . 77 L HG . 18565 1 900 . 1 1 77 77 LEU HD11 H 1 0.830 0.005 . . . . . . 77 L HD1 . 18565 1 901 . 1 1 77 77 LEU HD12 H 1 0.830 0.005 . . . . . . 77 L HD1 . 18565 1 902 . 1 1 77 77 LEU HD13 H 1 0.830 0.005 . . . . . . 77 L HD1 . 18565 1 903 . 1 1 77 77 LEU HD21 H 1 1.457 0.000 . . . . . . 77 L HD2 . 18565 1 904 . 1 1 77 77 LEU HD22 H 1 1.457 0.000 . . . . . . 77 L HD2 . 18565 1 905 . 1 1 77 77 LEU HD23 H 1 1.457 0.000 . . . . . . 77 L HD2 . 18565 1 906 . 1 1 77 77 LEU C C 13 177.709 0.009 . . . . . . 77 L C . 18565 1 907 . 1 1 77 77 LEU CA C 13 57.778 0.083 . . . . . . 77 L CA . 18565 1 908 . 1 1 77 77 LEU CB C 13 41.655 0.041 . . . . . . 77 L CB . 18565 1 909 . 1 1 77 77 LEU CG C 13 27.037 0.113 . . . . . . 77 L CG . 18565 1 910 . 1 1 77 77 LEU CD1 C 13 23.323 0.142 . . . . . . 77 L CD . 18565 1 911 . 1 1 77 77 LEU CD2 C 13 23.323 0.142 . . . . . . 77 L CD . 18565 1 912 . 1 1 77 77 LEU N N 15 120.648 0.053 . . . . . . 77 L N . 18565 1 913 . 1 1 78 78 GLU H H 1 8.432 0.011 . . . . . . 78 E HN . 18565 1 914 . 1 1 78 78 GLU HA H 1 3.681 0.012 . . . . . . 78 E HA . 18565 1 915 . 1 1 78 78 GLU HB2 H 1 1.985 0.006 . . . . . . 78 E HB2 . 18565 1 916 . 1 1 78 78 GLU HB3 H 1 2.353 0.009 . . . . . . 78 E HB3 . 18565 1 917 . 1 1 78 78 GLU HG2 H 1 2.517 0.051 . . . . . . 78 E HG2 . 18565 1 918 . 1 1 78 78 GLU HG3 H 1 2.133 0.008 . . . . . . 78 E HG3 . 18565 1 919 . 1 1 78 78 GLU C C 13 179.436 0.014 . . . . . . 78 E C . 18565 1 920 . 1 1 78 78 GLU CA C 13 60.084 0.090 . . . . . . 78 E CA . 18565 1 921 . 1 1 78 78 GLU CB C 13 29.684 0.104 . . . . . . 78 E CB . 18565 1 922 . 1 1 78 78 GLU CG C 13 37.308 0.090 . . . . . . 78 E CG . 18565 1 923 . 1 1 78 78 GLU N N 15 118.639 0.040 . . . . . . 78 E N . 18565 1 924 . 1 1 79 79 LYS H H 1 8.039 0.008 . . . . . . 79 K HN . 18565 1 925 . 1 1 79 79 LYS HA H 1 4.091 0.011 . . . . . . 79 K HA . 18565 1 926 . 1 1 79 79 LYS HB2 H 1 1.874 0.011 . . . . . . 79 K HB2 . 18565 1 927 . 1 1 79 79 LYS HG2 H 1 1.584 0.004 . . . . . . 79 K HG1 . 18565 1 928 . 1 1 79 79 LYS HG3 H 1 1.453 0.016 . . . . . . 79 K HG2 . 18565 1 929 . 1 1 79 79 LYS HD2 H 1 1.439 0.001 . . . . . . 79 K HD1 . 18565 1 930 . 1 1 79 79 LYS HD3 H 1 1.665 0.015 . . . . . . 79 K HD2 . 18565 1 931 . 1 1 79 79 LYS HE2 H 1 2.924 0.008 . . . . . . 79 K HE1 . 18565 1 932 . 1 1 79 79 LYS HE3 H 1 2.951 0.027 . . . . . . 79 K HE2 . 18565 1 933 . 1 1 79 79 LYS C C 13 180.071 0.015 . . . . . . 79 K C . 18565 1 934 . 1 1 79 79 LYS CA C 13 59.125 0.089 . . . . . . 79 K CA . 18565 1 935 . 1 1 79 79 LYS CB C 13 32.209 0.044 . . . . . . 79 K CB . 18565 1 936 . 1 1 79 79 LYS CG C 13 25.458 0.110 . . . . . . 79 K CG . 18565 1 937 . 1 1 79 79 LYS CD C 13 29.067 0.111 . . . . . . 79 K CD . 18565 1 938 . 1 1 79 79 LYS CE C 13 41.961 0.066 . . . . . . 79 K CE . 18565 1 939 . 1 1 79 79 LYS N N 15 117.774 0.074 . . . . . . 79 K N . 18565 1 940 . 1 1 80 80 ALA H H 1 8.104 0.007 . . . . . . 80 A HN . 18565 1 941 . 1 1 80 80 ALA HA H 1 4.105 0.018 . . . . . . 80 A HA . 18565 1 942 . 1 1 80 80 ALA HB1 H 1 1.426 0.009 . . . . . . 80 A HB . 18565 1 943 . 1 1 80 80 ALA HB2 H 1 1.426 0.009 . . . . . . 80 A HB . 18565 1 944 . 1 1 80 80 ALA HB3 H 1 1.426 0.009 . . . . . . 80 A HB . 18565 1 945 . 1 1 80 80 ALA C C 13 179.867 0.013 . . . . . . 80 A C . 18565 1 946 . 1 1 80 80 ALA CA C 13 54.821 0.249 . . . . . . 80 A CA . 18565 1 947 . 1 1 80 80 ALA CB C 13 18.376 0.031 . . . . . . 80 A CB . 18565 1 948 . 1 1 80 80 ALA N N 15 122.999 0.075 . . . . . . 80 A N . 18565 1 949 . 1 1 81 81 LEU H H 1 7.951 0.006 . . . . . . 81 L HN . 18565 1 950 . 1 1 81 81 LEU HA H 1 4.234 0.011 . . . . . . 81 L HA . 18565 1 951 . 1 1 81 81 LEU HB2 H 1 1.789 0.017 . . . . . . 81 L HB2 . 18565 1 952 . 1 1 81 81 LEU HB3 H 1 1.434 0.005 . . . . . . 81 L HB3 . 18565 1 953 . 1 1 81 81 LEU HG H 1 1.449 0.006 . . . . . . 81 L HG . 18565 1 954 . 1 1 81 81 LEU HD11 H 1 0.880 0.011 . . . . . . 81 L HD1 . 18565 1 955 . 1 1 81 81 LEU HD12 H 1 0.880 0.011 . . . . . . 81 L HD1 . 18565 1 956 . 1 1 81 81 LEU HD13 H 1 0.880 0.011 . . . . . . 81 L HD1 . 18565 1 957 . 1 1 81 81 LEU HD21 H 1 0.416 0.013 . . . . . . 81 L HD2 . 18565 1 958 . 1 1 81 81 LEU HD22 H 1 0.416 0.013 . . . . . . 81 L HD2 . 18565 1 959 . 1 1 81 81 LEU HD23 H 1 0.416 0.013 . . . . . . 81 L HD2 . 18565 1 960 . 1 1 81 81 LEU C C 13 177.533 0.010 . . . . . . 81 L C . 18565 1 961 . 1 1 81 81 LEU CA C 13 55.168 0.095 . . . . . . 81 L CA . 18565 1 962 . 1 1 81 81 LEU CB C 13 43.662 0.056 . . . . . . 81 L CB . 18565 1 963 . 1 1 81 81 LEU CG C 13 25.091 0.050 . . . . . . 81 L CG . 18565 1 964 . 1 1 81 81 LEU CD1 C 13 23.332 0.066 . . . . . . 81 L CD . 18565 1 965 . 1 1 81 81 LEU CD2 C 13 23.332 0.066 . . . . . . 81 L CD . 18565 1 966 . 1 1 81 81 LEU N N 15 116.668 0.051 . . . . . . 81 L N . 18565 1 967 . 1 1 82 82 GLY H H 1 7.814 0.009 . . . . . . 82 G HN . 18565 1 968 . 1 1 82 82 GLY HA2 H 1 4.062 0.004 . . . . . . 82 G HA2 . 18565 1 969 . 1 1 82 82 GLY HA3 H 1 3.945 0.017 . . . . . . 82 G HA3 . 18565 1 970 . 1 1 82 82 GLY C C 13 174.912 0.007 . . . . . . 82 G C . 18565 1 971 . 1 1 82 82 GLY CA C 13 46.428 0.042 . . . . . . 82 G CA . 18565 1 972 . 1 1 82 82 GLY N N 15 108.881 0.066 . . . . . . 82 G N . 18565 1 973 . 1 1 83 83 LEU H H 1 8.108 0.009 . . . . . . 83 L HN . 18565 1 974 . 1 1 83 83 LEU HA H 1 4.397 0.010 . . . . . . 83 L HA . 18565 1 975 . 1 1 83 83 LEU HB2 H 1 1.552 0.012 . . . . . . 83 L HB . 18565 1 976 . 1 1 83 83 LEU HB3 H 1 1.552 0.012 . . . . . . 83 L HB . 18565 1 977 . 1 1 83 83 LEU HG H 1 1.571 0.004 . . . . . . 83 L HG . 18565 1 978 . 1 1 83 83 LEU HD11 H 1 0.854 0.014 . . . . . . 83 L HD1 . 18565 1 979 . 1 1 83 83 LEU HD12 H 1 0.854 0.014 . . . . . . 83 L HD1 . 18565 1 980 . 1 1 83 83 LEU HD13 H 1 0.854 0.014 . . . . . . 83 L HD1 . 18565 1 981 . 1 1 83 83 LEU C C 13 176.942 0.010 . . . . . . 83 L C . 18565 1 982 . 1 1 83 83 LEU CA C 13 54.321 0.099 . . . . . . 83 L CA . 18565 1 983 . 1 1 83 83 LEU CB C 13 43.039 0.075 . . . . . . 83 L CB . 18565 1 984 . 1 1 83 83 LEU CG C 13 26.185 0.255 . . . . . . 83 L CG . 18565 1 985 . 1 1 83 83 LEU CD1 C 13 22.726 0.073 . . . . . . 83 L CD . 18565 1 986 . 1 1 83 83 LEU CD2 C 13 22.726 0.073 . . . . . . 83 L CD . 18565 1 987 . 1 1 83 83 LEU N N 15 119.663 0.050 . . . . . . 83 L N . 18565 1 988 . 1 1 84 84 GLU H H 1 8.347 0.007 . . . . . . 84 E HN . 18565 1 989 . 1 1 84 84 GLU HA H 1 4.183 0.012 . . . . . . 84 E HA . 18565 1 990 . 1 1 84 84 GLU HB2 H 1 1.914 0.008 . . . . . . 84 E HB2 . 18565 1 991 . 1 1 84 84 GLU HB3 H 1 1.840 0.027 . . . . . . 84 E HB3 . 18565 1 992 . 1 1 84 84 GLU HG2 H 1 2.210 0.011 . . . . . . 84 E HG2 . 18565 1 993 . 1 1 84 84 GLU HG3 H 1 2.112 0.011 . . . . . . 84 E HG3 . 18565 1 994 . 1 1 84 84 GLU C C 13 176.035 0.013 . . . . . . 84 E C . 18565 1 995 . 1 1 84 84 GLU CA C 13 56.432 0.118 . . . . . . 84 E CA . 18565 1 996 . 1 1 84 84 GLU CB C 13 30.458 0.046 . . . . . . 84 E CB . 18565 1 997 . 1 1 84 84 GLU CG C 13 36.255 0.008 . . . . . . 84 E CG . 18565 1 998 . 1 1 84 84 GLU N N 15 120.551 0.055 . . . . . . 84 E N . 18565 1 999 . 1 1 85 85 HIS H H 1 8.381 0.015 . . . . . . 85 H HN . 18565 1 1000 . 1 1 85 85 HIS HA H 1 4.571 0.017 . . . . . . 85 H HA . 18565 1 1001 . 1 1 85 85 HIS HB2 H 1 3.156 0.000 . . . . . . 85 H HB2 . 18565 1 1002 . 1 1 85 85 HIS HB3 H 1 3.095 0.000 . . . . . . 85 H HB3 . 18565 1 1003 . 1 1 85 85 HIS C C 13 173.713 0.005 . . . . . . 85 H C . 18565 1 1004 . 1 1 85 85 HIS CA C 13 55.728 0.094 . . . . . . 85 H CA . 18565 1 1005 . 1 1 85 85 HIS CB C 13 29.704 0.168 . . . . . . 85 H CB . 18565 1 1006 . 1 1 85 85 HIS N N 15 119.505 0.043 . . . . . . 85 H N . 18565 1 1007 . 1 1 86 86 HIS H H 1 8.200 0.014 . . . . . . 86 H HN . 18565 1 1008 . 1 1 86 86 HIS HA H 1 4.436 0.013 . . . . . . 86 H HA . 18565 1 1009 . 1 1 86 86 HIS HB2 H 1 3.104 0.009 . . . . . . 86 H HB2 . 18565 1 1010 . 1 1 86 86 HIS HB3 H 1 3.222 0.007 . . . . . . 86 H HB3 . 18565 1 1011 . 1 1 86 86 HIS C C 13 178.918 0.000 . . . . . . 86 H C . 18565 1 1012 . 1 1 86 86 HIS CA C 13 57.142 0.050 . . . . . . 86 H CA . 18565 1 1013 . 1 1 86 86 HIS CB C 13 29.998 0.049 . . . . . . 86 H CB . 18565 1 1014 . 1 1 86 86 HIS N N 15 125.316 0.066 . . . . . . 86 H N . 18565 1 1015 . 1 1 87 87 HIS HA H 1 3.570 0.023 . . . . . . 87 H HA . 18565 1 stop_ save_