data_16735 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16735 _Entry.Title ; NMR resonance assignment of the apo C-terminal polypeptide of the Anthrax Lethal Factor catalytic domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-18 _Entry.Accession_date 2010-02-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Anthrax LF C-termoinal (106 a.a.) recombionant polypeptide expressed in E.coli studied through NMR spectroscopy' _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 Georgios Dalkas . A. . 16735 2 Christos Chasapis . T. . 16735 3 Petros Gkazonis . V. . 16735 4 Detlef Bentrop . . . 16735 5 Georgios Spyroulias . A. . 16735 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16735 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 264 16735 '15N chemical shifts' 88 16735 '1H chemical shifts' 88 16735 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 . . 2010-08-19 2010-02-18 update BMRB 'complete entry citation' 16735 1 . . 2010-05-18 2010-02-18 original author 'original release' 16735 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16735 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20438702 _Citation.Full_citation . _Citation.Title 'Purification and biophysical characterization of the core protease domain of anthrax lethal factor.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and biophysical research communications' _Citation.Journal_volume 396 _Citation.Journal_issue 3 _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 643 _Citation.Page_last 647 _Citation.Year 2010 _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 Petros Gkazonis . V. . 16735 1 2 Georgios Dalkas . A. . 16735 1 3 Christos Chasapis . T. . 16735 1 4 Alexios Vlamis-Gardikas . . . 16735 1 5 Detlef Bentrop . . . 16735 1 6 Georgios Spyroulias . A. . 16735 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Bacillus Anrhacis' 16735 1 'Lethal Factor Catalytic domain' 16735 1 'NMR Spectroscopy' 16735 1 'Overexpression in E. coli' 16735 1 'Zinc Metalloprotease' 16735 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16735 _Assembly.ID 1 _Assembly.Name 'Anthrax Lethal Factor C-terminal' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 12122.4 _Assembly.Enzyme_commission_number 'EC 3.4.24.83' _Assembly.Details '106 residues C-terminal of the Anthrax lethal toxin endopeptidase component' _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 'Anthrax Lethal Factor C-terminal' 1 $Anthrax_LF_C-terminal A . yes native no no . . . 16735 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes SWISS-PROT P15917 . . . . . . 16735 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Zinc metallopeptidase' 16735 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Anthrax_LF_C-terminal _Entity.Sf_category entity _Entity.Sf_framecode Anthrax_LF_C-terminal _Entity.Entry_ID 16735 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Anthrax_LF_C-terminal _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 ; GSKGVELRNDSEGFIHEFGH AVDDYAGYLLDKNQSDLVTN SKKFIDIFKEEGSNLTSYGR TNEAEFFAEAFRLMHSTDHA ERLKVQKNAPKTFQFINDQI KFIINS ; _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 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Zinc Catalytic site, C-terminal sequence, 106 a.a.' _Entity.Mutation . _Entity.EC_number 'EC 3.4.24.83' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12122.4 _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 1J7N . "Anthrax Toxin Lethal Factor" . . . . . 99.06 776 100.00 100.00 7.09e-64 . . . . 16735 1 2 no PDB 1JKY . "Crystal Structure Of The Anthrax Lethal Factor (Lf): Wild- Type Lf Complexed With The N-Terminal Sequence Of Mapkk2" . . . . . 99.06 776 100.00 100.00 7.09e-64 . . . . 16735 1 3 no PDB 1PWP . "Crystal Structure Of The Anthrax Lethal Factor Complexed With Small Molecule Inhibitor Nsc 12155" . . . . . 99.06 776 100.00 100.00 7.09e-64 . . . . 16735 1 4 no PDB 1PWQ . "Crystal Structure Of Anthrax Lethal Factor Complexed With Thioacetyl-Tyr-Pro-Met-Amide, A Metal-Chelating Peptidyl Small Molecu" . . . . . 99.06 776 100.00 100.00 7.09e-64 . . . . 16735 1 5 no PDB 1PWU . "Crystal Structure Of Anthrax Lethal Factor Complexed With (3-(n-hydroxycarboxamido)-2-isobutylpropanoyl-trp- Methylamide), A Kn" . . . . . 99.06 776 99.05 99.05 8.69e-63 . . . . 16735 1 6 no PDB 1PWV . "Crystal Structure Of Anthrax Lethal Factor Wild-Type Protein Complexed With An Optimised Peptide Substrate." . . . . . 99.06 776 100.00 100.00 7.09e-64 . . . . 16735 1 7 no PDB 1PWW . "Crystal Structure Of Anthrax Lethal Factor Active Site Mutant Protein Complexed With An Optimised Peptide Substrate In The Pres" . . . . . 99.06 776 99.05 99.05 8.69e-63 . . . . 16735 1 8 no PDB 1YQY . "Structure Of B. Anthrax Lethal Factor In Complex With A Hydroxamate Inhibitor" . . . . . 99.06 523 100.00 100.00 1.46e-65 . . . . 16735 1 9 no PDB 1ZXV . "X-Ray Crystal Structure Of The Anthrax Lethal Factor Bound To A Small Molecule Inhibitor, Bi-Mfm3, 3-{5-[5-(4-Chloro- Phenyl)-F" . . . . . 99.06 776 100.00 100.00 7.09e-64 . . . . 16735 1 10 no PDB 2L0R . "Conformational Dynamics Of The Anthrax Lethal Factor Catalytic Center" . . . . . 100.00 106 100.00 100.00 4.71e-70 . . . . 16735 1 11 no PDB 4DV8 . "Anthrax Lethal Factor Metalloproteinase In Complex With The Hydroxamic Acid Based Small Molecule Pt8421" . . . . . 99.06 526 100.00 100.00 2.87e-65 . . . . 16735 1 12 no PDB 4PKQ . "Anthrax Toxin Lethal Factor With Bound Zinc" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 13 no PDB 4PKR . "Anthrax Toxin Lethal Factor With Bound Small Molecule Inhibitor 10" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 14 no PDB 4PKS . "Anthrax Toxin Lethal Factor With Bound Small Molecule Inhibitor 11" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 15 no PDB 4PKT . "Anthrax Toxin Lethal Factor With Bound Small Molecule Inhibitor 13" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 16 no PDB 4PKU . "Anthrax Toxin Lethal Factor With Bound Small Molecule Inhibitor 15" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 17 no PDB 4PKV . "Anthrax Toxin Lethal Factor With Bound Small Molecule Inhibitor 16" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 18 no PDB 4PKW . "Anthrax Toxin Lethal Factor With Bound Small Molecule Inhibitor Gm6001" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 19 no PDB 4WF6 . "Anthrax Toxin Lethal Factor With Bound Small Molecule Inhibitor Mk-31" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 20 no PDB 4XM6 . "Anthrax Toxin Lethal Factor With Ligand-induced Binding Pocket" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 21 no PDB 4XM7 . "Anthrax Toxin Lethal Factor With Ligand-induced Binding Pocket" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 22 no PDB 4XM8 . "Anthrax Toxin Lethal Factor With Ligand-induced Binding Pocket" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 23 no PDB 5D1S . "Anthrax Toxin Lethal Factor With Hydroxamic Acid Inhibitor" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 24 no PDB 5D1T . "Anthrax Toxin Lethal Factor With Hydroxamic Acid Inhibitor" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 25 no PDB 5D1U . "Anthrax Toxin Lethal Factor With Hydroxamic Acid Inhibitor" . . . . . 99.06 519 100.00 100.00 1.09e-65 . . . . 16735 1 26 no DBJ BAR79124 . "lethal factor (plasmid) [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 27 no DBJ GAF01219 . "calmodulin sensitive adenylate cyclase, edema factor, cya, plasmid pXO1, B. anthracis [Bacillus anthracis CZC5]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 28 no DBJ GAO62612 . "lethal factor [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 29 no DBJ GAO68443 . "lethal factor [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 30 no EMBL CAC93932 . "Lef protein [Bacillus anthracis]" . . . . . 99.06 781 100.00 100.00 7.75e-64 . . . . 16735 1 31 no EMBL CAC93933 . "Lef protein [Bacillus anthracis]" . . . . . 99.06 781 100.00 100.00 7.75e-64 . . . . 16735 1 32 no GB AAA22569 . "lethal factor precursor [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 33 no GB AAA79216 . "lethal factor precursor [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 34 no GB AAD32411 . "pXO1-107 [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 35 no GB AAM26117 . "anthrax lethal factor endopeptidase [Bacillus anthracis str. A2012]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 36 no GB AAT28913 . "anthrax lethal factor endopeptidase [Bacillus anthracis str. 'Ames Ancestor']" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 37 no REF NP_052803 . "pXO1-107 [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 38 no REF WP_001022096 . "Lethal factor [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 39 no REF WP_001022097 . "Lethal factor [Bacillus anthracis]" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 40 no REF WP_001022099 . "Lethal factor [Bacillus anthracis]" . . . . . 99.06 809 99.05 99.05 9.17e-63 . . . . 16735 1 41 no REF WP_001022100 . "Lethal factor [Bacillus cereus]" . . . . . 99.06 809 100.00 100.00 6.64e-64 . . . . 16735 1 42 no SP P15917 . "RecName: Full=Lethal factor; Short=LF; AltName: Full=Anthrax lethal toxin endopeptidase component; Flags: Precursor" . . . . . 99.06 809 100.00 100.00 6.78e-64 . . . . 16735 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Anthrax lethal toxin endopeptidase component' 16735 1 'Zinc Metallopeptidase' 16735 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16735 1 2 . SER . 16735 1 3 . LYS . 16735 1 4 . GLY . 16735 1 5 . VAL . 16735 1 6 . GLU . 16735 1 7 . LEU . 16735 1 8 . ARG . 16735 1 9 . ASN . 16735 1 10 . ASP . 16735 1 11 . SER . 16735 1 12 . GLU . 16735 1 13 . GLY . 16735 1 14 . PHE . 16735 1 15 . ILE . 16735 1 16 . HIS . 16735 1 17 . GLU . 16735 1 18 . PHE . 16735 1 19 . GLY . 16735 1 20 . HIS . 16735 1 21 . ALA . 16735 1 22 . VAL . 16735 1 23 . ASP . 16735 1 24 . ASP . 16735 1 25 . TYR . 16735 1 26 . ALA . 16735 1 27 . GLY . 16735 1 28 . TYR . 16735 1 29 . LEU . 16735 1 30 . LEU . 16735 1 31 . ASP . 16735 1 32 . LYS . 16735 1 33 . ASN . 16735 1 34 . GLN . 16735 1 35 . SER . 16735 1 36 . ASP . 16735 1 37 . LEU . 16735 1 38 . VAL . 16735 1 39 . THR . 16735 1 40 . ASN . 16735 1 41 . SER . 16735 1 42 . LYS . 16735 1 43 . LYS . 16735 1 44 . PHE . 16735 1 45 . ILE . 16735 1 46 . ASP . 16735 1 47 . ILE . 16735 1 48 . PHE . 16735 1 49 . LYS . 16735 1 50 . GLU . 16735 1 51 . GLU . 16735 1 52 . GLY . 16735 1 53 . SER . 16735 1 54 . ASN . 16735 1 55 . LEU . 16735 1 56 . THR . 16735 1 57 . SER . 16735 1 58 . TYR . 16735 1 59 . GLY . 16735 1 60 . ARG . 16735 1 61 . THR . 16735 1 62 . ASN . 16735 1 63 . GLU . 16735 1 64 . ALA . 16735 1 65 . GLU . 16735 1 66 . PHE . 16735 1 67 . PHE . 16735 1 68 . ALA . 16735 1 69 . GLU . 16735 1 70 . ALA . 16735 1 71 . PHE . 16735 1 72 . ARG . 16735 1 73 . LEU . 16735 1 74 . MET . 16735 1 75 . HIS . 16735 1 76 . SER . 16735 1 77 . THR . 16735 1 78 . ASP . 16735 1 79 . HIS . 16735 1 80 . ALA . 16735 1 81 . GLU . 16735 1 82 . ARG . 16735 1 83 . LEU . 16735 1 84 . LYS . 16735 1 85 . VAL . 16735 1 86 . GLN . 16735 1 87 . LYS . 16735 1 88 . ASN . 16735 1 89 . ALA . 16735 1 90 . PRO . 16735 1 91 . LYS . 16735 1 92 . THR . 16735 1 93 . PHE . 16735 1 94 . GLN . 16735 1 95 . PHE . 16735 1 96 . ILE . 16735 1 97 . ASN . 16735 1 98 . ASP . 16735 1 99 . GLN . 16735 1 100 . ILE . 16735 1 101 . LYS . 16735 1 102 . PHE . 16735 1 103 . ILE . 16735 1 104 . ILE . 16735 1 105 . ASN . 16735 1 106 . SER . 16735 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16735 1 . SER 2 2 16735 1 . LYS 3 3 16735 1 . GLY 4 4 16735 1 . VAL 5 5 16735 1 . GLU 6 6 16735 1 . LEU 7 7 16735 1 . ARG 8 8 16735 1 . ASN 9 9 16735 1 . ASP 10 10 16735 1 . SER 11 11 16735 1 . GLU 12 12 16735 1 . GLY 13 13 16735 1 . PHE 14 14 16735 1 . ILE 15 15 16735 1 . HIS 16 16 16735 1 . GLU 17 17 16735 1 . PHE 18 18 16735 1 . GLY 19 19 16735 1 . HIS 20 20 16735 1 . ALA 21 21 16735 1 . VAL 22 22 16735 1 . ASP 23 23 16735 1 . ASP 24 24 16735 1 . TYR 25 25 16735 1 . ALA 26 26 16735 1 . GLY 27 27 16735 1 . TYR 28 28 16735 1 . LEU 29 29 16735 1 . LEU 30 30 16735 1 . ASP 31 31 16735 1 . LYS 32 32 16735 1 . ASN 33 33 16735 1 . GLN 34 34 16735 1 . SER 35 35 16735 1 . ASP 36 36 16735 1 . LEU 37 37 16735 1 . VAL 38 38 16735 1 . THR 39 39 16735 1 . ASN 40 40 16735 1 . SER 41 41 16735 1 . LYS 42 42 16735 1 . LYS 43 43 16735 1 . PHE 44 44 16735 1 . ILE 45 45 16735 1 . ASP 46 46 16735 1 . ILE 47 47 16735 1 . PHE 48 48 16735 1 . LYS 49 49 16735 1 . GLU 50 50 16735 1 . GLU 51 51 16735 1 . GLY 52 52 16735 1 . SER 53 53 16735 1 . ASN 54 54 16735 1 . LEU 55 55 16735 1 . THR 56 56 16735 1 . SER 57 57 16735 1 . TYR 58 58 16735 1 . GLY 59 59 16735 1 . ARG 60 60 16735 1 . THR 61 61 16735 1 . ASN 62 62 16735 1 . GLU 63 63 16735 1 . ALA 64 64 16735 1 . GLU 65 65 16735 1 . PHE 66 66 16735 1 . PHE 67 67 16735 1 . ALA 68 68 16735 1 . GLU 69 69 16735 1 . ALA 70 70 16735 1 . PHE 71 71 16735 1 . ARG 72 72 16735 1 . LEU 73 73 16735 1 . MET 74 74 16735 1 . HIS 75 75 16735 1 . SER 76 76 16735 1 . THR 77 77 16735 1 . ASP 78 78 16735 1 . HIS 79 79 16735 1 . ALA 80 80 16735 1 . GLU 81 81 16735 1 . ARG 82 82 16735 1 . LEU 83 83 16735 1 . LYS 84 84 16735 1 . VAL 85 85 16735 1 . GLN 86 86 16735 1 . LYS 87 87 16735 1 . ASN 88 88 16735 1 . ALA 89 89 16735 1 . PRO 90 90 16735 1 . LYS 91 91 16735 1 . THR 92 92 16735 1 . PHE 93 93 16735 1 . GLN 94 94 16735 1 . PHE 95 95 16735 1 . ILE 96 96 16735 1 . ASN 97 97 16735 1 . ASP 98 98 16735 1 . GLN 99 99 16735 1 . ILE 100 100 16735 1 . LYS 101 101 16735 1 . PHE 102 102 16735 1 . ILE 103 103 16735 1 . ILE 104 104 16735 1 . ASN 105 105 16735 1 . SER 106 106 16735 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 16735 _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 $Anthrax_LF_C-terminal . 1392 plasmid . 'Bacillus Anthracis' 'Bacillus Anthracis' . . Bacteria . Bacillus Anthracis . . . . . . . . . . . . . . . . . . . . . 16735 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 16735 _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 $Anthrax_LF_C-terminal . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pGEX-4T1 . . . . . . 16735 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16735 _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 'Anthrax Lethal Factor' '[U-98% 13C; U-98% 15N]' . . 1 $Anthrax_LF_C-terminal . . 0.6 . . mM . . . . 16735 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16735 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16735 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 16735 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 16735 1 pH 7.2 . pH 16735 1 pressure 1 . atm 16735 1 temperature 298 . K 16735 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN+ _Software.Sf_category software _Software.Sf_framecode TOPSPIN+ _Software.Entry_ID 16735 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16735 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16735 1 processing 16735 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16735 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16735 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'equipped with Cryoprobe' . . 16735 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 16735 _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 . . . . . . . . . . . . . . . . 16735 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16735 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16735 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16735 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16735 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16735 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16735 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 16735 _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 internal indirect 0.251449530 . . . . . . . . . 16735 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16735 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . . . . . 16735 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 16735 _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' . . . 16735 1 2 '3D CBCA(CO)NH' . . . 16735 1 3 '3D HNCACB' . . . 16735 1 4 '3D HN(CO)CA' . . . 16735 1 5 '3D HNCA' . . . 16735 1 6 '3D HNCO' . . . 16735 1 7 '3D HCACO' . . . 16735 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 7.859 0.0015 . 1 . . . . 1 GLY H . 16735 1 2 . 1 1 1 1 GLY CA C 13 45.715 0.0015 . 1 . . . . 1 GLY CA . 16735 1 3 . 1 1 1 1 GLY N N 15 106.813 0.0015 . 1 . . . . 1 GLY N . 16735 1 4 . 1 1 2 2 SER H H 1 8.182 0.0015 . 1 . . . . 2 SER H . 16735 1 5 . 1 1 2 2 SER CA C 13 58.727 0.0015 . 1 . . . . 2 SER CA . 16735 1 6 . 1 1 2 2 SER CB C 13 63.845 0.0015 . 1 . . . . 2 SER CB . 16735 1 7 . 1 1 2 2 SER N N 15 115.491 0.0015 . 1 . . . . 2 SER N . 16735 1 8 . 1 1 3 3 LYS H H 1 8.591 0.0015 . 1 . . . . 3 LYS H . 16735 1 9 . 1 1 3 3 LYS C C 13 177.024 0.0015 . 1 . . . . 3 LYS C . 16735 1 10 . 1 1 3 3 LYS CA C 13 56.464 0.0015 . 1 . . . . 3 LYS CA . 16735 1 11 . 1 1 3 3 LYS CB C 13 32.857 0.0015 . 1 . . . . 3 LYS CB . 16735 1 12 . 1 1 3 3 LYS N N 15 123.364 0.0015 . 1 . . . . 3 LYS N . 16735 1 13 . 1 1 4 4 GLY H H 1 8.460 0.0015 . 1 . . . . 4 GLY H . 16735 1 14 . 1 1 4 4 GLY C C 13 174.059 0.0015 . 1 . . . . 4 GLY C . 16735 1 15 . 1 1 4 4 GLY CA C 13 45.280 0.0015 . 1 . . . . 4 GLY CA . 16735 1 16 . 1 1 4 4 GLY N N 15 110.289 0.0015 . 1 . . . . 4 GLY N . 16735 1 17 . 1 1 5 5 VAL H H 1 8.000 0.0015 . 1 . . . . 5 VAL H . 16735 1 18 . 1 1 5 5 VAL CA C 13 62.305 0.0015 . 1 . . . . 5 VAL CA . 16735 1 19 . 1 1 5 5 VAL CB C 13 32.521 0.0015 . 1 . . . . 5 VAL CB . 16735 1 20 . 1 1 5 5 VAL N N 15 119.230 0.0015 . 1 . . . . 5 VAL N . 16735 1 21 . 1 1 6 6 GLU H H 1 8.543 0.0015 . 1 . . . . 6 GLU H . 16735 1 22 . 1 1 6 6 GLU C C 13 176.103 0.0015 . 1 . . . . 6 GLU C . 16735 1 23 . 1 1 6 6 GLU CA C 13 56.322 0.0015 . 1 . . . . 6 GLU CA . 16735 1 24 . 1 1 6 6 GLU CB C 13 30.178 0.0015 . 1 . . . . 6 GLU CB . 16735 1 25 . 1 1 6 6 GLU N N 15 124.694 0.0015 . 1 . . . . 6 GLU N . 16735 1 26 . 1 1 7 7 LEU H H 1 8.299 0.0015 . 1 . . . . 7 LEU H . 16735 1 27 . 1 1 7 7 LEU C C 13 177.055 0.0015 . 1 . . . . 7 LEU C . 16735 1 28 . 1 1 7 7 LEU CA C 13 54.968 0.0015 . 1 . . . . 7 LEU CA . 16735 1 29 . 1 1 7 7 LEU CB C 13 42.252 0.0015 . 1 . . . . 7 LEU CB . 16735 1 30 . 1 1 7 7 LEU N N 15 124.049 0.0015 . 1 . . . . 7 LEU N . 16735 1 31 . 1 1 8 8 ARG H H 1 8.357 0.0015 . 1 . . . . 8 ARG H . 16735 1 32 . 1 1 8 8 ARG C C 13 175.903 0.0015 . 1 . . . . 8 ARG C . 16735 1 33 . 1 1 8 8 ARG CA C 13 55.894 0.0015 . 1 . . . . 8 ARG CA . 16735 1 34 . 1 1 8 8 ARG CB C 13 31.112 0.0015 . 1 . . . . 8 ARG CB . 16735 1 35 . 1 1 8 8 ARG N N 15 122.015 0.0015 . 1 . . . . 8 ARG N . 16735 1 36 . 1 1 9 9 ASN H H 1 8.530 0.0015 . 1 . . . . 9 ASN H . 16735 1 37 . 1 1 9 9 ASN C C 13 174.828 0.0015 . 1 . . . . 9 ASN C . 16735 1 38 . 1 1 9 9 ASN CA C 13 53.116 0.0015 . 1 . . . . 9 ASN CA . 16735 1 39 . 1 1 9 9 ASN CB C 13 38.829 0.0015 . 1 . . . . 9 ASN CB . 16735 1 40 . 1 1 9 9 ASN N N 15 120.379 0.0015 . 1 . . . . 9 ASN N . 16735 1 41 . 1 1 10 10 ASP H H 1 8.406 0.0015 . 1 . . . . 10 ASP H . 16735 1 42 . 1 1 10 10 ASP C C 13 176.564 0.0015 . 1 . . . . 10 ASP C . 16735 1 43 . 1 1 10 10 ASP CA C 13 54.470 0.0015 . 1 . . . . 10 ASP CA . 16735 1 44 . 1 1 10 10 ASP CB C 13 40.977 0.0015 . 1 . . . . 10 ASP CB . 16735 1 45 . 1 1 10 10 ASP N N 15 120.993 0.0015 . 1 . . . . 10 ASP N . 16735 1 46 . 1 1 11 11 SER H H 1 8.257 0.0015 . 1 . . . . 11 SER H . 16735 1 47 . 1 1 11 11 SER C C 13 174.854 0.0015 . 1 . . . . 11 SER C . 16735 1 48 . 1 1 11 11 SER CA C 13 58.993 0.0015 . 1 . . . . 11 SER CA . 16735 1 49 . 1 1 11 11 SER CB C 13 63.524 0.0015 . 1 . . . . 11 SER CB . 16735 1 50 . 1 1 11 11 SER N N 15 115.601 0.0015 . 1 . . . . 11 SER N . 16735 1 51 . 1 1 12 12 GLU H H 1 8.364 0.0015 . 1 . . . . 12 GLU H . 16735 1 52 . 1 1 12 12 GLU C C 13 177.009 0.0015 . 1 . . . . 12 GLU C . 16735 1 53 . 1 1 12 12 GLU CA C 13 57.105 0.0015 . 1 . . . . 12 GLU CA . 16735 1 54 . 1 1 12 12 GLU CB C 13 29.971 0.0015 . 1 . . . . 12 GLU CB . 16735 1 55 . 1 1 12 12 GLU N N 15 122.107 0.0015 . 1 . . . . 12 GLU N . 16735 1 56 . 1 1 13 13 GLY H H 1 8.305 0.0015 . 1 . . . . 13 GLY H . 16735 1 57 . 1 1 13 13 GLY C C 13 173.875 0.0015 . 1 . . . . 13 GLY C . 16735 1 58 . 1 1 13 13 GLY CA C 13 45.387 0.0015 . 1 . . . . 13 GLY CA . 16735 1 59 . 1 1 13 13 GLY N N 15 108.975 0.0015 . 1 . . . . 13 GLY N . 16735 1 60 . 1 1 14 14 PHE H H 1 8.011 0.0015 . 1 . . . . 14 PHE H . 16735 1 61 . 1 1 14 14 PHE C C 13 175.780 0.0015 . 1 . . . . 14 PHE C . 16735 1 62 . 1 1 14 14 PHE CA C 13 57.925 0.0015 . 1 . . . . 14 PHE CA . 16735 1 63 . 1 1 14 14 PHE CB C 13 39.395 0.0015 . 1 . . . . 14 PHE CB . 16735 1 64 . 1 1 14 14 PHE N N 15 120.101 0.0015 . 1 . . . . 14 PHE N . 16735 1 65 . 1 1 15 15 ILE H H 1 7.989 0.0015 . 1 . . . . 15 ILE H . 16735 1 66 . 1 1 15 15 ILE CA C 13 61.166 0.0015 . 1 . . . . 15 ILE CA . 16735 1 67 . 1 1 15 15 ILE CB C 13 38.274 0.0015 . 1 . . . . 15 ILE CB . 16735 1 68 . 1 1 15 15 ILE N N 15 122.198 0.0015 . 1 . . . . 15 ILE N . 16735 1 69 . 1 1 16 16 HIS H H 1 8.266 0.0015 . 1 . . . . 16 HIS H . 16735 1 70 . 1 1 16 16 HIS C C 13 174.950 0.0015 . 1 . . . . 16 HIS C . 16735 1 71 . 1 1 16 16 HIS CA C 13 56.001 0.0015 . 1 . . . . 16 HIS CA . 16735 1 72 . 1 1 16 16 HIS CB C 13 30.173 0.0015 . 1 . . . . 16 HIS CB . 16735 1 73 . 1 1 16 16 HIS N N 15 122.914 0.0015 . 1 . . . . 16 HIS N . 16735 1 74 . 1 1 17 17 GLU H H 1 8.296 0.0015 . 1 . . . . 17 GLU H . 16735 1 75 . 1 1 17 17 GLU C C 13 176.087 0.0015 . 1 . . . . 17 GLU C . 16735 1 76 . 1 1 17 17 GLU CA C 13 56.714 0.0015 . 1 . . . . 17 GLU CA . 16735 1 77 . 1 1 17 17 GLU CB C 13 30.354 0.0015 . 1 . . . . 17 GLU CB . 16735 1 78 . 1 1 17 17 GLU N N 15 122.086 0.0015 . 1 . . . . 17 GLU N . 16735 1 79 . 1 1 18 18 PHE H H 1 8.381 0.0015 . 1 . . . . 18 PHE H . 16735 1 80 . 1 1 18 18 PHE C C 13 176.379 0.0015 . 1 . . . . 18 PHE C . 16735 1 81 . 1 1 18 18 PHE CA C 13 57.960 0.0015 . 1 . . . . 18 PHE CA . 16735 1 82 . 1 1 18 18 PHE CB C 13 39.299 0.0015 . 1 . . . . 18 PHE CB . 16735 1 83 . 1 1 18 18 PHE N N 15 120.618 0.0015 . 1 . . . . 18 PHE N . 16735 1 84 . 1 1 19 19 GLY H H 1 8.330 0.0015 . 1 . . . . 19 GLY H . 16735 1 85 . 1 1 19 19 GLY C C 13 173.783 0.0015 . 1 . . . . 19 GLY C . 16735 1 86 . 1 1 19 19 GLY CA C 13 45.387 0.0015 . 1 . . . . 19 GLY CA . 16735 1 87 . 1 1 19 19 GLY N N 15 109.928 0.0015 . 1 . . . . 19 GLY N . 16735 1 88 . 1 1 20 20 HIS H H 1 8.120 0.0015 . 1 . . . . 20 HIS H . 16735 1 89 . 1 1 20 20 HIS C C 13 174.490 0.0015 . 1 . . . . 20 HIS C . 16735 1 90 . 1 1 20 20 HIS CA C 13 55.574 0.0015 . 1 . . . . 20 HIS CA . 16735 1 91 . 1 1 20 20 HIS CB C 13 29.947 0.0015 . 1 . . . . 20 HIS CB . 16735 1 92 . 1 1 20 20 HIS N N 15 118.374 0.0015 . 1 . . . . 20 HIS N . 16735 1 93 . 1 1 21 21 ALA H H 1 8.391 0.0015 . 1 . . . . 21 ALA H . 16735 1 94 . 1 1 21 21 ALA C C 13 177.839 0.0015 . 1 . . . . 21 ALA C . 16735 1 95 . 1 1 21 21 ALA CA C 13 52.475 0.0015 . 1 . . . . 21 ALA CA . 16735 1 96 . 1 1 21 21 ALA CB C 13 19.234 0.0015 . 1 . . . . 21 ALA CB . 16735 1 97 . 1 1 21 21 ALA N N 15 125.187 0.0015 . 1 . . . . 21 ALA N . 16735 1 98 . 1 1 22 22 VAL H H 1 8.141 0.0015 . 1 . . . . 22 VAL H . 16735 1 99 . 1 1 22 22 VAL C C 13 175.964 0.0015 . 1 . . . . 22 VAL C . 16735 1 100 . 1 1 22 22 VAL CA C 13 62.840 0.0015 . 1 . . . . 22 VAL CA . 16735 1 101 . 1 1 22 22 VAL CB C 13 32.521 0.0015 . 1 . . . . 22 VAL CB . 16735 1 102 . 1 1 22 22 VAL N N 15 118.709 0.0015 . 1 . . . . 22 VAL N . 16735 1 103 . 1 1 23 23 ASP H H 1 8.215 0.0015 . 1 . . . . 23 ASP H . 16735 1 104 . 1 1 23 23 ASP C C 13 176.170 0.0015 . 1 . . . . 23 ASP C . 16735 1 105 . 1 1 23 23 ASP CA C 13 54.602 0.0015 . 1 . . . . 23 ASP CA . 16735 1 106 . 1 1 23 23 ASP CB C 13 40.977 0.0015 . 1 . . . . 23 ASP CB . 16735 1 107 . 1 1 23 23 ASP N N 15 121.772 0.0015 . 1 . . . . 23 ASP N . 16735 1 108 . 1 1 24 24 ASP H H 1 8.065 0.0015 . 1 . . . . 24 ASP H . 16735 1 109 . 1 1 24 24 ASP C C 13 176.385 0.0015 . 1 . . . . 24 ASP C . 16735 1 110 . 1 1 24 24 ASP CA C 13 54.631 0.0015 . 1 . . . . 24 ASP CA . 16735 1 111 . 1 1 24 24 ASP CB C 13 41.054 0.0015 . 1 . . . . 24 ASP CB . 16735 1 112 . 1 1 24 24 ASP N N 15 119.928 0.0015 . 1 . . . . 24 ASP N . 16735 1 113 . 1 1 25 25 TYR H H 1 8.135 0.0015 . 1 . . . . 25 TYR H . 16735 1 114 . 1 1 25 25 TYR C C 13 176.094 0.0015 . 1 . . . . 25 TYR C . 16735 1 115 . 1 1 25 25 TYR CA C 13 58.517 0.0015 . 1 . . . . 25 TYR CA . 16735 1 116 . 1 1 25 25 TYR CB C 13 38.164 0.0015 . 1 . . . . 25 TYR CB . 16735 1 117 . 1 1 25 25 TYR N N 15 120.541 0.0015 . 1 . . . . 25 TYR N . 16735 1 118 . 1 1 26 26 ALA H H 1 8.023 0.0015 . 1 . . . . 26 ALA H . 16735 1 119 . 1 1 26 26 ALA C C 13 178.591 0.0015 . 1 . . . . 26 ALA C . 16735 1 120 . 1 1 26 26 ALA CA C 13 53.900 0.0015 . 1 . . . . 26 ALA CA . 16735 1 121 . 1 1 26 26 ALA CB C 13 18.568 0.0015 . 1 . . . . 26 ALA CB . 16735 1 122 . 1 1 26 26 ALA N N 15 124.148 0.0015 . 1 . . . . 26 ALA N . 16735 1 123 . 1 1 27 27 GLY H H 1 7.967 0.0015 . 1 . . . . 27 GLY H . 16735 1 124 . 1 1 27 27 GLY C C 13 174.505 0.0015 . 1 . . . . 27 GLY C . 16735 1 125 . 1 1 27 27 GLY CA C 13 45.850 0.0015 . 1 . . . . 27 GLY CA . 16735 1 126 . 1 1 27 27 GLY N N 15 105.909 0.0015 . 1 . . . . 27 GLY N . 16735 1 127 . 1 1 28 28 TYR H H 1 7.668 0.0015 . 1 . . . . 28 TYR H . 16735 1 128 . 1 1 28 28 TYR C C 13 175.749 0.0015 . 1 . . . . 28 TYR C . 16735 1 129 . 1 1 28 28 TYR CA C 13 58.708 0.0015 . 1 . . . . 28 TYR CA . 16735 1 130 . 1 1 28 28 TYR CB C 13 38.494 0.0015 . 1 . . . . 28 TYR CB . 16735 1 131 . 1 1 28 28 TYR N N 15 119.851 0.0015 . 1 . . . . 28 TYR N . 16735 1 132 . 1 1 29 29 LEU H H 1 7.816 0.0015 . 1 . . . . 29 LEU H . 16735 1 133 . 1 1 29 29 LEU CA C 13 55.289 0.0015 . 1 . . . . 29 LEU CA . 16735 1 134 . 1 1 29 29 LEU CB C 13 42.014 0.0015 . 1 . . . . 29 LEU CB . 16735 1 135 . 1 1 29 29 LEU N N 15 120.875 0.0015 . 1 . . . . 29 LEU N . 16735 1 136 . 1 1 30 30 LEU H H 1 7.865 0.0015 . 1 . . . . 30 LEU H . 16735 1 137 . 1 1 30 30 LEU CA C 13 55.583 0.0015 . 1 . . . . 30 LEU CA . 16735 1 138 . 1 1 30 30 LEU CB C 13 42.464 0.0015 . 1 . . . . 30 LEU CB . 16735 1 139 . 1 1 30 30 LEU N N 15 121.666 0.0015 . 1 . . . . 30 LEU N . 16735 1 140 . 1 1 32 32 LYS C C 13 177.288 0.0015 . 1 . . . . 32 LYS C . 16735 1 141 . 1 1 32 32 LYS CA C 13 58.313 0.0015 . 1 . . . . 32 LYS CA . 16735 1 142 . 1 1 32 32 LYS CB C 13 32.253 0.0015 . 1 . . . . 32 LYS CB . 16735 1 143 . 1 1 33 33 ASN H H 1 8.325 0.0015 . 1 . . . . 33 ASN H . 16735 1 144 . 1 1 33 33 ASN CA C 13 55.090 0.0015 . 1 . . . . 33 ASN CA . 16735 1 145 . 1 1 33 33 ASN CB C 13 38.053 0.0015 . 1 . . . . 33 ASN CB . 16735 1 146 . 1 1 33 33 ASN N N 15 116.829 0.0015 . 1 . . . . 33 ASN N . 16735 1 147 . 1 1 34 34 GLN C C 13 177.379 0.0015 . 1 . . . . 34 GLN C . 16735 1 148 . 1 1 34 34 GLN CA C 13 57.497 0.0015 . 1 . . . . 34 GLN CA . 16735 1 149 . 1 1 34 34 GLN CB C 13 29.099 0.0015 . 1 . . . . 34 GLN CB . 16735 1 150 . 1 1 35 35 SER H H 1 8.328 0.0015 . 1 . . . . 35 SER H . 16735 1 151 . 1 1 35 35 SER CA C 13 60.988 0.0015 . 1 . . . . 35 SER CA . 16735 1 152 . 1 1 35 35 SER CB C 13 62.558 0.0015 . 1 . . . . 35 SER CB . 16735 1 153 . 1 1 35 35 SER N N 15 114.919 0.0015 . 1 . . . . 35 SER N . 16735 1 154 . 1 1 40 40 ASN C C 13 175.304 0.0015 . 1 . . . . 40 ASN C . 16735 1 155 . 1 1 40 40 ASN CA C 13 52.726 0.0015 . 1 . . . . 40 ASN CA . 16735 1 156 . 1 1 40 40 ASN CB C 13 38.762 0.0015 . 1 . . . . 40 ASN CB . 16735 1 157 . 1 1 41 41 SER H H 1 7.642 0.0015 . 1 . . . . 41 SER H . 16735 1 158 . 1 1 41 41 SER CA C 13 58.037 0.0015 . 1 . . . . 41 SER CA . 16735 1 159 . 1 1 41 41 SER CB C 13 64.415 0.0015 . 1 . . . . 41 SER CB . 16735 1 160 . 1 1 41 41 SER N N 15 115.872 0.0015 . 1 . . . . 41 SER N . 16735 1 161 . 1 1 46 46 ASP C C 13 179.798 0.0015 . 1 . . . . 46 ASP C . 16735 1 162 . 1 1 46 46 ASP CA C 13 57.462 0.0015 . 1 . . . . 46 ASP CA . 16735 1 163 . 1 1 46 46 ASP CB C 13 39.836 0.0015 . 1 . . . . 46 ASP CB . 16735 1 164 . 1 1 47 47 ILE H H 1 7.486 0.0015 . 1 . . . . 47 ILE H . 16735 1 165 . 1 1 47 47 ILE C C 13 177.531 0.0015 . 1 . . . . 47 ILE C . 16735 1 166 . 1 1 47 47 ILE CA C 13 65.938 0.0015 . 1 . . . . 47 ILE CA . 16735 1 167 . 1 1 47 47 ILE CB C 13 37.769 0.0015 . 1 . . . . 47 ILE CB . 16735 1 168 . 1 1 47 47 ILE N N 15 123.011 0.0015 . 1 . . . . 47 ILE N . 16735 1 169 . 1 1 48 48 PHE H H 1 8.820 0.0015 . 1 . . . . 48 PHE H . 16735 1 170 . 1 1 48 48 PHE C C 13 178.282 0.0015 . 1 . . . . 48 PHE C . 16735 1 171 . 1 1 48 48 PHE CA C 13 60.614 0.0015 . 1 . . . . 48 PHE CA . 16735 1 172 . 1 1 48 48 PHE CB C 13 38.494 0.0015 . 1 . . . . 48 PHE CB . 16735 1 173 . 1 1 48 48 PHE N N 15 122.251 0.0015 . 1 . . . . 48 PHE N . 16735 1 174 . 1 1 49 49 LYS H H 1 8.321 0.0015 . 1 . . . . 49 LYS H . 16735 1 175 . 1 1 49 49 LYS C C 13 177.301 0.0015 . 1 . . . . 49 LYS C . 16735 1 176 . 1 1 49 49 LYS CA C 13 59.565 0.0015 . 1 . . . . 49 LYS CA . 16735 1 177 . 1 1 49 49 LYS CB C 13 32.106 0.0015 . 1 . . . . 49 LYS CB . 16735 1 178 . 1 1 49 49 LYS N N 15 120.058 0.0015 . 1 . . . . 49 LYS N . 16735 1 179 . 1 1 50 50 GLU H H 1 7.160 0.0015 . 1 . . . . 50 GLU H . 16735 1 180 . 1 1 50 50 GLU C C 13 178.359 0.0015 . 1 . . . . 50 GLU C . 16735 1 181 . 1 1 50 50 GLU CA C 13 58.482 0.0015 . 1 . . . . 50 GLU CA . 16735 1 182 . 1 1 50 50 GLU CB C 13 31.328 0.0015 . 1 . . . . 50 GLU CB . 16735 1 183 . 1 1 50 50 GLU N N 15 117.170 0.0015 . 1 . . . . 50 GLU N . 16735 1 184 . 1 1 51 51 GLU H H 1 8.744 0.0015 . 1 . . . . 51 GLU H . 16735 1 185 . 1 1 51 51 GLU C C 13 177.163 0.0015 . 1 . . . . 51 GLU C . 16735 1 186 . 1 1 51 51 GLU CA C 13 56.717 0.0015 . 1 . . . . 51 GLU CA . 16735 1 187 . 1 1 51 51 GLU CB C 13 31.476 0.0015 . 1 . . . . 51 GLU CB . 16735 1 188 . 1 1 51 51 GLU N N 15 116.027 0.0015 . 1 . . . . 51 GLU N . 16735 1 189 . 1 1 52 52 GLY H H 1 7.735 0.0015 . 1 . . . . 52 GLY H . 16735 1 190 . 1 1 52 52 GLY C C 13 174.413 0.0015 . 1 . . . . 52 GLY C . 16735 1 191 . 1 1 52 52 GLY CA C 13 46.705 0.0015 . 1 . . . . 52 GLY CA . 16735 1 192 . 1 1 52 52 GLY N N 15 106.370 0.0015 . 1 . . . . 52 GLY N . 16735 1 193 . 1 1 53 53 SER H H 1 8.022 0.0015 . 1 . . . . 53 SER H . 16735 1 194 . 1 1 53 53 SER C C 13 176.087 0.0015 . 1 . . . . 53 SER C . 16735 1 195 . 1 1 53 53 SER CA C 13 57.946 0.0015 . 1 . . . . 53 SER CA . 16735 1 196 . 1 1 53 53 SER CB C 13 63.256 0.0015 . 1 . . . . 53 SER CB . 16735 1 197 . 1 1 53 53 SER N N 15 114.182 0.0015 . 1 . . . . 53 SER N . 16735 1 198 . 1 1 54 54 ASN H H 1 8.212 0.0015 . 1 . . . . 54 ASN H . 16735 1 199 . 1 1 54 54 ASN CA C 13 54.470 0.0015 . 1 . . . . 54 ASN CA . 16735 1 200 . 1 1 54 54 ASN CB C 13 38.225 0.0015 . 1 . . . . 54 ASN CB . 16735 1 201 . 1 1 54 54 ASN N N 15 118.332 0.0015 . 1 . . . . 54 ASN N . 16735 1 202 . 1 1 55 55 LEU H H 1 8.522 0.0015 . 1 . . . . 55 LEU H . 16735 1 203 . 1 1 55 55 LEU C C 13 176.057 0.0015 . 1 . . . . 55 LEU C . 16735 1 204 . 1 1 55 55 LEU CA C 13 54.327 0.0015 . 1 . . . . 55 LEU CA . 16735 1 205 . 1 1 55 55 LEU CB C 13 42.252 0.0015 . 1 . . . . 55 LEU CB . 16735 1 206 . 1 1 55 55 LEU N N 15 118.216 0.0015 . 1 . . . . 55 LEU N . 16735 1 207 . 1 1 56 56 THR H H 1 7.546 0.0015 . 1 . . . . 56 THR H . 16735 1 208 . 1 1 56 56 THR C C 13 175.027 0.0015 . 1 . . . . 56 THR C . 16735 1 209 . 1 1 56 56 THR CA C 13 60.489 0.0015 . 1 . . . . 56 THR CA . 16735 1 210 . 1 1 56 56 THR CB C 13 70.771 0.0015 . 1 . . . . 56 THR CB . 16735 1 211 . 1 1 56 56 THR N N 15 111.305 0.0015 . 1 . . . . 56 THR N . 16735 1 212 . 1 1 57 57 SER C C 13 175.084 0.0015 . 1 . . . . 57 SER C . 16735 1 213 . 1 1 57 57 SER CA C 13 59.634 0.0015 . 1 . . . . 57 SER CA . 16735 1 214 . 1 1 57 57 SER CB C 13 62.987 0.0015 . 1 . . . . 57 SER CB . 16735 1 215 . 1 1 58 58 TYR H H 1 7.882 0.0015 . 1 . . . . 58 TYR H . 16735 1 216 . 1 1 58 58 TYR C C 13 176.195 0.0015 . 1 . . . . 58 TYR C . 16735 1 217 . 1 1 58 58 TYR CA C 13 57.925 0.0015 . 1 . . . . 58 TYR CA . 16735 1 218 . 1 1 58 58 TYR CB C 13 38.427 0.0015 . 1 . . . . 58 TYR CB . 16735 1 219 . 1 1 58 58 TYR N N 15 120.229 0.0015 . 1 . . . . 58 TYR N . 16735 1 220 . 1 1 59 59 GLY H H 1 8.049 0.0015 . 1 . . . . 59 GLY H . 16735 1 221 . 1 1 59 59 GLY C C 13 172.800 0.0015 . 1 . . . . 59 GLY C . 16735 1 222 . 1 1 59 59 GLY CA C 13 45.245 0.0015 . 1 . . . . 59 GLY CA . 16735 1 223 . 1 1 59 59 GLY N N 15 109.115 0.0015 . 1 . . . . 59 GLY N . 16735 1 224 . 1 1 60 60 ARG H H 1 7.886 0.0015 . 1 . . . . 60 ARG H . 16735 1 225 . 1 1 60 60 ARG C C 13 176.948 0.0015 . 1 . . . . 60 ARG C . 16735 1 226 . 1 1 60 60 ARG CA C 13 56.144 0.0015 . 1 . . . . 60 ARG CA . 16735 1 227 . 1 1 60 60 ARG CB C 13 30.844 0.0015 . 1 . . . . 60 ARG CB . 16735 1 228 . 1 1 60 60 ARG N N 15 118.466 0.0015 . 1 . . . . 60 ARG N . 16735 1 229 . 1 1 61 61 THR H H 1 8.463 0.0015 . 1 . . . . 61 THR H . 16735 1 230 . 1 1 61 61 THR C C 13 174.182 0.0015 . 1 . . . . 61 THR C . 16735 1 231 . 1 1 61 61 THR CA C 13 61.949 0.0015 . 1 . . . . 61 THR CA . 16735 1 232 . 1 1 61 61 THR CB C 13 69.863 0.0015 . 1 . . . . 61 THR CB . 16735 1 233 . 1 1 61 61 THR N N 15 115.187 0.0015 . 1 . . . . 61 THR N . 16735 1 234 . 1 1 62 62 ASN H H 1 8.452 0.0015 . 1 . . . . 62 ASN H . 16735 1 235 . 1 1 62 62 ASN C C 13 173.584 0.0015 . 1 . . . . 62 ASN C . 16735 1 236 . 1 1 62 62 ASN CA C 13 52.475 0.0015 . 1 . . . . 62 ASN CA . 16735 1 237 . 1 1 62 62 ASN CB C 13 40.104 0.0015 . 1 . . . . 62 ASN CB . 16735 1 238 . 1 1 62 62 ASN N N 15 117.325 0.0015 . 1 . . . . 62 ASN N . 16735 1 239 . 1 1 63 63 GLU H H 1 10.030 0.0015 . 1 . . . . 63 GLU H . 16735 1 240 . 1 1 63 63 GLU C C 13 177.531 0.0015 . 1 . . . . 63 GLU C . 16735 1 241 . 1 1 63 63 GLU CA C 13 61.433 0.0015 . 1 . . . . 63 GLU CA . 16735 1 242 . 1 1 63 63 GLU CB C 13 28.814 0.0015 . 1 . . . . 63 GLU CB . 16735 1 243 . 1 1 63 63 GLU N N 15 120.688 0.0015 . 1 . . . . 63 GLU N . 16735 1 244 . 1 1 64 64 ALA H H 1 8.122 0.0015 . 1 . . . . 64 ALA H . 16735 1 245 . 1 1 64 64 ALA C C 13 181.096 0.0015 . 1 . . . . 64 ALA C . 16735 1 246 . 1 1 64 64 ALA CA C 13 55.574 0.0015 . 1 . . . . 64 ALA CA . 16735 1 247 . 1 1 64 64 ALA CB C 13 18.228 0.0015 . 1 . . . . 64 ALA CB . 16735 1 248 . 1 1 64 64 ALA N N 15 121.540 0.0015 . 1 . . . . 64 ALA N . 16735 1 249 . 1 1 65 65 GLU H H 1 8.463 0.0015 . 1 . . . . 65 GLU H . 16735 1 250 . 1 1 65 65 GLU C C 13 179.436 0.0015 . 1 . . . . 65 GLU C . 16735 1 251 . 1 1 65 65 GLU CA C 13 58.922 0.0015 . 1 . . . . 65 GLU CA . 16735 1 252 . 1 1 65 65 GLU CB C 13 29.367 0.0015 . 1 . . . . 65 GLU CB . 16735 1 253 . 1 1 65 65 GLU N N 15 119.884 0.0015 . 1 . . . . 65 GLU N . 16735 1 254 . 1 1 66 66 PHE H H 1 8.790 0.0015 . 1 . . . . 66 PHE H . 16735 1 255 . 1 1 66 66 PHE C C 13 176.517 0.0015 . 1 . . . . 66 PHE C . 16735 1 256 . 1 1 66 66 PHE CA C 13 61.878 0.0015 . 1 . . . . 66 PHE CA . 16735 1 257 . 1 1 66 66 PHE CB C 13 40.438 0.0015 . 1 . . . . 66 PHE CB . 16735 1 258 . 1 1 66 66 PHE N N 15 122.392 0.0015 . 1 . . . . 66 PHE N . 16735 1 259 . 1 1 67 67 PHE H H 1 8.665 0.0015 . 1 . . . . 67 PHE H . 16735 1 260 . 1 1 67 67 PHE C C 13 176.354 0.0015 . 1 . . . . 67 PHE C . 16735 1 261 . 1 1 67 67 PHE CA C 13 62.056 0.0015 . 1 . . . . 67 PHE CA . 16735 1 262 . 1 1 67 67 PHE CB C 13 39.272 0.0015 . 1 . . . . 67 PHE CB . 16735 1 263 . 1 1 67 67 PHE N N 15 118.354 0.0015 . 1 . . . . 67 PHE N . 16735 1 264 . 1 1 68 68 ALA H H 1 8.012 0.0015 . 1 . . . . 68 ALA H . 16735 1 265 . 1 1 68 68 ALA C C 13 180.312 0.0015 . 1 . . . . 68 ALA C . 16735 1 266 . 1 1 68 68 ALA CA C 13 55.289 0.0015 . 1 . . . . 68 ALA CA . 16735 1 267 . 1 1 68 68 ALA CB C 13 17.959 0.0015 . 1 . . . . 68 ALA CB . 16735 1 268 . 1 1 68 68 ALA N N 15 118.563 0.0015 . 1 . . . . 68 ALA N . 16735 1 269 . 1 1 69 69 GLU H H 1 8.201 0.0015 . 1 . . . . 69 GLU H . 16735 1 270 . 1 1 69 69 GLU C C 13 177.854 0.0015 . 1 . . . . 69 GLU C . 16735 1 271 . 1 1 69 69 GLU CA C 13 58.245 0.0015 . 1 . . . . 69 GLU CA . 16735 1 272 . 1 1 69 69 GLU CB C 13 29.099 0.0015 . 1 . . . . 69 GLU CB . 16735 1 273 . 1 1 69 69 GLU N N 15 120.308 0.0015 . 1 . . . . 69 GLU N . 16735 1 274 . 1 1 70 70 ALA H H 1 8.472 0.0015 . 1 . . . . 70 ALA H . 16735 1 275 . 1 1 70 70 ALA C C 13 178.899 0.0015 . 1 . . . . 70 ALA C . 16735 1 276 . 1 1 70 70 ALA CA C 13 55.431 0.0015 . 1 . . . . 70 ALA CA . 16735 1 277 . 1 1 70 70 ALA CB C 13 17.825 0.0015 . 1 . . . . 70 ALA CB . 16735 1 278 . 1 1 70 70 ALA N N 15 121.580 0.0015 . 1 . . . . 70 ALA N . 16735 1 279 . 1 1 71 71 PHE H H 1 8.662 0.0015 . 1 . . . . 71 PHE H . 16735 1 280 . 1 1 71 71 PHE C C 13 178.346 0.0015 . 1 . . . . 71 PHE C . 16735 1 281 . 1 1 71 71 PHE CA C 13 62.555 0.0015 . 1 . . . . 71 PHE CA . 16735 1 282 . 1 1 71 71 PHE CB C 13 39.366 0.0015 . 1 . . . . 71 PHE CB . 16735 1 283 . 1 1 71 71 PHE N N 15 117.264 0.0015 . 1 . . . . 71 PHE N . 16735 1 284 . 1 1 72 72 ARG H H 1 8.341 0.0015 . 1 . . . . 72 ARG H . 16735 1 285 . 1 1 72 72 ARG C C 13 180.005 0.0015 . 1 . . . . 72 ARG C . 16735 1 286 . 1 1 72 72 ARG CA C 13 59.634 0.0015 . 1 . . . . 72 ARG CA . 16735 1 287 . 1 1 72 72 ARG CB C 13 30.131 0.0015 . 1 . . . . 72 ARG CB . 16735 1 288 . 1 1 72 72 ARG N N 15 120.993 0.0015 . 1 . . . . 72 ARG N . 16735 1 289 . 1 1 73 73 LEU H H 1 8.400 0.0015 . 1 . . . . 73 LEU H . 16735 1 290 . 1 1 73 73 LEU C C 13 178.848 0.0015 . 1 . . . . 73 LEU C . 16735 1 291 . 1 1 73 73 LEU CA C 13 58.028 0.0015 . 1 . . . . 73 LEU CA . 16735 1 292 . 1 1 73 73 LEU CB C 13 42.144 0.0015 . 1 . . . . 73 LEU CB . 16735 1 293 . 1 1 73 73 LEU N N 15 120.319 0.0015 . 1 . . . . 73 LEU N . 16735 1 294 . 1 1 74 74 MET H H 1 8.122 0.0015 . 1 . . . . 74 MET H . 16735 1 295 . 1 1 74 74 MET C C 13 176.461 0.0015 . 1 . . . . 74 MET C . 16735 1 296 . 1 1 74 74 MET CA C 13 58.889 0.0015 . 1 . . . . 74 MET CA . 16735 1 297 . 1 1 74 74 MET CB C 13 33.796 0.0015 . 1 . . . . 74 MET CB . 16735 1 298 . 1 1 74 74 MET N N 15 113.853 0.0015 . 1 . . . . 74 MET N . 16735 1 299 . 1 1 75 75 HIS H H 1 7.184 0.0015 . 1 . . . . 75 HIS H . 16735 1 300 . 1 1 75 75 HIS C C 13 173.401 0.0015 . 1 . . . . 75 HIS C . 16735 1 301 . 1 1 75 75 HIS CA C 13 56.429 0.0015 . 1 . . . . 75 HIS CA . 16735 1 302 . 1 1 75 75 HIS CB C 13 28.294 0.0015 . 1 . . . . 75 HIS CB . 16735 1 303 . 1 1 75 75 HIS N N 15 114.291 0.0015 . 1 . . . . 75 HIS N . 16735 1 304 . 1 1 76 76 SER H H 1 7.174 0.0015 . 1 . . . . 76 SER H . 16735 1 305 . 1 1 76 76 SER C C 13 175.864 0.0015 . 1 . . . . 76 SER C . 16735 1 306 . 1 1 76 76 SER CA C 13 57.699 0.0015 . 1 . . . . 76 SER CA . 16735 1 307 . 1 1 76 76 SER CB C 13 63.994 0.0015 . 1 . . . . 76 SER CB . 16735 1 308 . 1 1 76 76 SER N N 15 115.777 0.0015 . 1 . . . . 76 SER N . 16735 1 309 . 1 1 77 77 THR H H 1 8.463 0.0015 . 1 . . . . 77 THR H . 16735 1 310 . 1 1 77 77 THR C C 13 174.395 0.0015 . 1 . . . . 77 THR C . 16735 1 311 . 1 1 77 77 THR CA C 13 63.410 0.0015 . 1 . . . . 77 THR CA . 16735 1 312 . 1 1 77 77 THR CB C 13 68.850 0.0015 . 1 . . . . 77 THR CB . 16735 1 313 . 1 1 77 77 THR N N 15 115.840 0.0015 . 1 . . . . 77 THR N . 16735 1 314 . 1 1 78 78 ASP H H 1 8.679 0.0015 . 1 . . . . 78 ASP H . 16735 1 315 . 1 1 78 78 ASP C C 13 176.966 0.0015 . 1 . . . . 78 ASP C . 16735 1 316 . 1 1 78 78 ASP CA C 13 53.046 0.0015 . 1 . . . . 78 ASP CA . 16735 1 317 . 1 1 78 78 ASP CB C 13 41.312 0.0015 . 1 . . . . 78 ASP CB . 16735 1 318 . 1 1 78 78 ASP N N 15 123.182 0.0015 . 1 . . . . 78 ASP N . 16735 1 319 . 1 1 79 79 HIS H H 1 9.013 0.0015 . 1 . . . . 79 HIS H . 16735 1 320 . 1 1 79 79 HIS C C 13 176.614 0.0015 . 1 . . . . 79 HIS C . 16735 1 321 . 1 1 79 79 HIS CA C 13 59.353 0.0015 . 1 . . . . 79 HIS CA . 16735 1 322 . 1 1 79 79 HIS CB C 13 29.703 0.0015 . 1 . . . . 79 HIS CB . 16735 1 323 . 1 1 79 79 HIS N N 15 126.994 0.0015 . 1 . . . . 79 HIS N . 16735 1 324 . 1 1 80 80 ALA H H 1 8.341 0.0015 . 1 . . . . 80 ALA H . 16735 1 325 . 1 1 80 80 ALA C C 13 181.465 0.0015 . 1 . . . . 80 ALA C . 16735 1 326 . 1 1 80 80 ALA CA C 13 54.933 0.0015 . 1 . . . . 80 ALA CA . 16735 1 327 . 1 1 80 80 ALA CB C 13 18.094 0.0015 . 1 . . . . 80 ALA CB . 16735 1 328 . 1 1 80 80 ALA N N 15 120.165 0.0015 . 1 . . . . 80 ALA N . 16735 1 329 . 1 1 81 81 GLU H H 1 7.666 0.0015 . 1 . . . . 81 GLU H . 16735 1 330 . 1 1 81 81 GLU C C 13 177.425 0.0015 . 1 . . . . 81 GLU C . 16735 1 331 . 1 1 81 81 GLU CA C 13 59.741 0.0015 . 1 . . . . 81 GLU CA . 16735 1 332 . 1 1 81 81 GLU CB C 13 28.965 0.0015 . 1 . . . . 81 GLU CB . 16735 1 333 . 1 1 81 81 GLU N N 15 118.820 0.0015 . 1 . . . . 81 GLU N . 16735 1 334 . 1 1 82 82 ARG H H 1 7.052 0.0015 . 1 . . . . 82 ARG H . 16735 1 335 . 1 1 82 82 ARG C C 13 179.430 0.0015 . 1 . . . . 82 ARG C . 16735 1 336 . 1 1 82 82 ARG CA C 13 59.705 0.0015 . 1 . . . . 82 ARG CA . 16735 1 337 . 1 1 82 82 ARG CB C 13 29.582 0.0015 . 1 . . . . 82 ARG CB . 16735 1 338 . 1 1 82 82 ARG N N 15 118.403 0.0015 . 1 . . . . 82 ARG N . 16735 1 339 . 1 1 83 83 LEU H H 1 7.734 0.0015 . 1 . . . . 83 LEU H . 16735 1 340 . 1 1 83 83 LEU C C 13 178.451 0.0015 . 1 . . . . 83 LEU C . 16735 1 341 . 1 1 83 83 LEU CA C 13 56.892 0.0015 . 1 . . . . 83 LEU CA . 16735 1 342 . 1 1 83 83 LEU CB C 13 41.648 0.0015 . 1 . . . . 83 LEU CB . 16735 1 343 . 1 1 83 83 LEU N N 15 118.034 0.0015 . 1 . . . . 83 LEU N . 16735 1 344 . 1 1 84 84 LYS H H 1 7.536 0.0015 . 1 . . . . 84 LYS H . 16735 1 345 . 1 1 84 84 LYS C C 13 178.879 0.0015 . 1 . . . . 84 LYS C . 16735 1 346 . 1 1 84 84 LYS CA C 13 59.777 0.0015 . 1 . . . . 84 LYS CA . 16735 1 347 . 1 1 84 84 LYS CB C 13 32.119 0.0015 . 1 . . . . 84 LYS CB . 16735 1 348 . 1 1 84 84 LYS N N 15 119.218 0.0015 . 1 . . . . 84 LYS N . 16735 1 349 . 1 1 85 85 VAL H H 1 7.304 0.0015 . 1 . . . . 85 VAL H . 16735 1 350 . 1 1 85 85 VAL C C 13 175.864 0.0015 . 1 . . . . 85 VAL C . 16735 1 351 . 1 1 85 85 VAL CA C 13 65.689 0.0015 . 1 . . . . 85 VAL CA . 16735 1 352 . 1 1 85 85 VAL CB C 13 31.356 0.0015 . 1 . . . . 85 VAL CB . 16735 1 353 . 1 1 85 85 VAL N N 15 116.850 0.0015 . 1 . . . . 85 VAL N . 16735 1 354 . 1 1 86 86 GLN H H 1 7.093 0.0015 . 1 . . . . 86 GLN H . 16735 1 355 . 1 1 86 86 GLN C C 13 176.951 0.0015 . 1 . . . . 86 GLN C . 16735 1 356 . 1 1 86 86 GLN CA C 13 59.456 0.0015 . 1 . . . . 86 GLN CA . 16735 1 357 . 1 1 86 86 GLN CB C 13 28.185 0.0015 . 1 . . . . 86 GLN CB . 16735 1 358 . 1 1 86 86 GLN N N 15 118.628 0.0015 . 1 . . . . 86 GLN N . 16735 1 359 . 1 1 87 87 LYS H H 1 7.995 0.0015 . 1 . . . . 87 LYS H . 16735 1 360 . 1 1 87 87 LYS C C 13 178.129 0.0015 . 1 . . . . 87 LYS C . 16735 1 361 . 1 1 87 87 LYS CA C 13 57.746 0.0015 . 1 . . . . 87 LYS CA . 16735 1 362 . 1 1 87 87 LYS CB C 13 32.924 0.0015 . 1 . . . . 87 LYS CB . 16735 1 363 . 1 1 87 87 LYS N N 15 113.309 0.0015 . 1 . . . . 87 LYS N . 16735 1 364 . 1 1 88 88 ASN H H 1 8.044 0.0015 . 1 . . . . 88 ASN H . 16735 1 365 . 1 1 88 88 ASN C C 13 174.564 0.0015 . 1 . . . . 88 ASN C . 16735 1 366 . 1 1 88 88 ASN CA C 13 54.461 0.0015 . 1 . . . . 88 ASN CA . 16735 1 367 . 1 1 88 88 ASN CB C 13 39.232 0.0015 . 1 . . . . 88 ASN CB . 16735 1 368 . 1 1 88 88 ASN N N 15 114.516 0.0015 . 1 . . . . 88 ASN N . 16735 1 369 . 1 1 89 89 ALA H H 1 8.468 0.0015 . 1 . . . . 89 ALA H . 16735 1 370 . 1 1 89 89 ALA C C 13 171.763 0.0015 . 1 . . . . 89 ALA C . 16735 1 371 . 1 1 89 89 ALA CA C 13 50.338 0.0015 . 1 . . . . 89 ALA CA . 16735 1 372 . 1 1 89 89 ALA CB C 13 18.362 0.0015 . 1 . . . . 89 ALA CB . 16735 1 373 . 1 1 89 89 ALA N N 15 123.978 0.0015 . 1 . . . . 89 ALA N . 16735 1 374 . 1 1 90 90 PRO CA C 13 65.486 0.0015 . 1 . . . . 90 PRO CA . 16735 1 375 . 1 1 90 90 PRO CB C 13 31.752 0.0015 . 1 . . . . 90 PRO CB . 16735 1 376 . 1 1 91 91 LYS H H 1 11.170 0.0015 . 1 . . . . 91 LYS H . 16735 1 377 . 1 1 91 91 LYS C C 13 180.800 0.0015 . 1 . . . . 91 LYS C . 16735 1 378 . 1 1 91 91 LYS CA C 13 60.525 0.0015 . 1 . . . . 91 LYS CA . 16735 1 379 . 1 1 91 91 LYS CB C 13 32.561 0.0015 . 1 . . . . 91 LYS CB . 16735 1 380 . 1 1 91 91 LYS N N 15 124.683 0.0015 . 1 . . . . 91 LYS N . 16735 1 381 . 1 1 92 92 THR H H 1 9.947 0.0015 . 1 . . . . 92 THR H . 16735 1 382 . 1 1 92 92 THR CA C 13 67.290 0.0015 . 1 . . . . 92 THR CA . 16735 1 383 . 1 1 92 92 THR CB C 13 69.071 0.0015 . 1 . . . . 92 THR CB . 16735 1 384 . 1 1 92 92 THR N N 15 125.754 0.0015 . 1 . . . . 92 THR N . 16735 1 385 . 1 1 93 93 PHE H H 1 8.954 0.0015 . 1 . . . . 93 PHE H . 16735 1 386 . 1 1 93 93 PHE C C 13 176.840 0.0015 . 1 . . . . 93 PHE C . 16735 1 387 . 1 1 93 93 PHE CA C 13 61.201 0.0015 . 1 . . . . 93 PHE CA . 16735 1 388 . 1 1 93 93 PHE CB C 13 39.970 0.0015 . 1 . . . . 93 PHE CB . 16735 1 389 . 1 1 93 93 PHE N N 15 122.064 0.0015 . 1 . . . . 93 PHE N . 16735 1 390 . 1 1 94 94 GLN H H 1 8.070 0.0015 . 1 . . . . 94 GLN H . 16735 1 391 . 1 1 94 94 GLN C C 13 177.255 0.0015 . 1 . . . . 94 GLN C . 16735 1 392 . 1 1 94 94 GLN CA C 13 58.601 0.0015 . 1 . . . . 94 GLN CA . 16735 1 393 . 1 1 94 94 GLN CB C 13 28.763 0.0015 . 1 . . . . 94 GLN CB . 16735 1 394 . 1 1 94 94 GLN N N 15 117.107 0.0015 . 1 . . . . 94 GLN N . 16735 1 395 . 1 1 95 95 PHE H H 1 8.557 0.0015 . 1 . . . . 95 PHE H . 16735 1 396 . 1 1 95 95 PHE C C 13 178.161 0.0015 . 1 . . . . 95 PHE C . 16735 1 397 . 1 1 95 95 PHE CA C 13 61.736 0.0015 . 1 . . . . 95 PHE CA . 16735 1 398 . 1 1 95 95 PHE CB C 13 40.028 0.0015 . 1 . . . . 95 PHE CB . 16735 1 399 . 1 1 95 95 PHE N N 15 120.073 0.0015 . 1 . . . . 95 PHE N . 16735 1 400 . 1 1 96 96 ILE H H 1 8.929 0.0015 . 1 . . . . 96 ILE H . 16735 1 401 . 1 1 96 96 ILE C C 13 177.624 0.0015 . 1 . . . . 96 ILE C . 16735 1 402 . 1 1 96 96 ILE CA C 13 66.793 0.0015 . 1 . . . . 96 ILE CA . 16735 1 403 . 1 1 96 96 ILE CB C 13 36.682 0.0015 . 1 . . . . 96 ILE CB . 16735 1 404 . 1 1 96 96 ILE N N 15 119.055 0.0015 . 1 . . . . 96 ILE N . 16735 1 405 . 1 1 97 97 ASN H H 1 7.877 0.0015 . 1 . . . . 97 ASN H . 16735 1 406 . 1 1 97 97 ASN C C 13 177.885 0.0015 . 1 . . . . 97 ASN C . 16735 1 407 . 1 1 97 97 ASN CA C 13 56.286 0.0015 . 1 . . . . 97 ASN CA . 16735 1 408 . 1 1 97 97 ASN CB C 13 37.638 0.0015 . 1 . . . . 97 ASN CB . 16735 1 409 . 1 1 97 97 ASN N N 15 117.544 0.0015 . 1 . . . . 97 ASN N . 16735 1 410 . 1 1 98 98 ASP H H 1 8.437 0.0015 . 1 . . . . 98 ASP H . 16735 1 411 . 1 1 98 98 ASP C C 13 178.177 0.0015 . 1 . . . . 98 ASP C . 16735 1 412 . 1 1 98 98 ASP CA C 13 56.785 0.0015 . 1 . . . . 98 ASP CA . 16735 1 413 . 1 1 98 98 ASP CB C 13 40.373 0.0015 . 1 . . . . 98 ASP CB . 16735 1 414 . 1 1 98 98 ASP N N 15 119.189 0.0015 . 1 . . . . 98 ASP N . 16735 1 415 . 1 1 99 99 GLN H H 1 7.963 0.0015 . 1 . . . . 99 GLN H . 16735 1 416 . 1 1 99 99 GLN C C 13 177.916 0.0015 . 1 . . . . 99 GLN C . 16735 1 417 . 1 1 99 99 GLN CA C 13 56.911 0.0015 . 1 . . . . 99 GLN CA . 16735 1 418 . 1 1 99 99 GLN CB C 13 28.800 0.0015 . 1 . . . . 99 GLN CB . 16735 1 419 . 1 1 99 99 GLN N N 15 117.840 0.0015 . 1 . . . . 99 GLN N . 16735 1 420 . 1 1 100 100 ILE H H 1 7.899 0.0015 . 1 . . . . 100 ILE H . 16735 1 421 . 1 1 100 100 ILE CA C 13 63.725 0.0015 . 1 . . . . 100 ILE CA . 16735 1 422 . 1 1 100 100 ILE CB C 13 39.745 0.0015 . 1 . . . . 100 ILE CB . 16735 1 423 . 1 1 100 100 ILE N N 15 119.221 0.0015 . 1 . . . . 100 ILE N . 16735 1 424 . 1 1 102 102 PHE C C 13 176.630 0.0015 . 1 . . . . 102 PHE C . 16735 1 425 . 1 1 102 102 PHE CA C 13 58.798 0.0015 . 1 . . . . 102 PHE CA . 16735 1 426 . 1 1 102 102 PHE CB C 13 39.045 0.0015 . 1 . . . . 102 PHE CB . 16735 1 427 . 1 1 103 103 ILE H H 1 7.869 0.0015 . 1 . . . . 103 ILE H . 16735 1 428 . 1 1 103 103 ILE C C 13 176.825 0.0015 . 1 . . . . 103 ILE C . 16735 1 429 . 1 1 103 103 ILE CA C 13 62.626 0.0015 . 1 . . . . 103 ILE CA . 16735 1 430 . 1 1 103 103 ILE CB C 13 32.620 0.0015 . 1 . . . . 103 ILE CB . 16735 1 431 . 1 1 103 103 ILE N N 15 119.540 0.0015 . 1 . . . . 103 ILE N . 16735 1 432 . 1 1 105 105 ASN H H 1 8.037 0.0015 . 1 . . . . 105 ASN H . 16735 1 433 . 1 1 105 105 ASN CA C 13 53.330 0.0015 . 1 . . . . 105 ASN CA . 16735 1 434 . 1 1 105 105 ASN CB C 13 38.963 0.0015 . 1 . . . . 105 ASN CB . 16735 1 435 . 1 1 105 105 ASN N N 15 120.826 0.0015 . 1 . . . . 105 ASN N . 16735 1 436 . 1 1 106 106 SER H H 1 7.723 0.0015 . 1 . . . . 106 SER H . 16735 1 437 . 1 1 106 106 SER C C 13 178.591 0.0015 . 1 . . . . 106 SER C . 16735 1 438 . 1 1 106 106 SER CA C 13 60.168 0.0015 . 1 . . . . 106 SER CA . 16735 1 439 . 1 1 106 106 SER CB C 13 64.799 0.0015 . 1 . . . . 106 SER CB . 16735 1 440 . 1 1 106 106 SER N N 15 121.544 0.0015 . 1 . . . . 106 SER N . 16735 1 stop_ save_