data_5083 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5083 _Entry.Title ; 1H and 15N chemical shift assignments for human epidermal-type fatty acid-binding protein (E-FABP) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-17 _Entry.Accession_date 2001-07-17 _Entry.Last_release_date 2001-07-17 _Entry.Original_release_date 2001-07-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Luis Gutierrez-Gonzalez . H. . . 5083 2 Christian Ludwig . . . . 5083 3 Carsten Hohoff . . . . 5083 4 Martin Rademacher . . . . 5083 5 Thorsten Hanhoff . . . . 5083 6 Heinz Rueterjans . . . . 5083 7 Friedrich Spener . . . . 5083 8 Christian Luecke . . . . 5083 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5083 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 152 5083 '1H chemical shifts' 966 5083 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 . . 2002-06-18 . original author 'Original release.' 5083 1 . . 2002-06-26 . update author 'Update the database loop.' 5083 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5083 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12049637 _Citation.Full_citation . _Citation.Title ; Solution Structure and Backbone Dynamics of Human Epidermal-Type Fatty Acid-Binding Protein (E-FABP) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 364 _Citation.Journal_issue 'Pt 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 725 _Citation.Page_last 737 _Citation.Year 2002 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Luis Gutierrez-Gonzalez . H. . . 5083 1 2 Christian Ludwig . . . . 5083 1 3 Carsten Hohoff . . . . 5083 1 4 Martin Rademacher . . . . 5083 1 5 Thorsten Hanhoff . . . . 5083 1 6 Heinz Rueterjans . . . . 5083 1 7 Friedrich Spener . . . . 5083 1 8 Christian Luecke . . . . 5083 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Lipid binding protein' 5083 1 'fatty acid carrier' 5083 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_E-FABP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_E-FABP _Assembly.Entry_ID 5083 _Assembly.ID 1 _Assembly.Name 'Epidermal-type fatty acid binding protein' _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 'disulfide bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5083 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 E-FABP 1 $E-FABP . . . native . . . . . 5083 1 2 stearate 2 $STE . . . native . . . . . 5083 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 120 120 SG . 1 . 1 CYS 127 127 SG . . . . . . . . . . . . 5083 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 PDB 1B56 . . . . . 'X-ray structure' 5083 1 yes PDB 1JJJ . . . . . 'solution structure' 5083 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID E-FABP abbreviation 5083 1 'Epidermal-type fatty acid binding protein' system 5083 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'fatty acid carrier' 5083 1 'lipid binding protein' 5083 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_E-FABP _Entity.Sf_category entity _Entity.Sf_framecode E-FABP _Entity.Entry_ID 5083 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Epidermal-type fatty acid binding protein' _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 ; MATVQQLEGRWRLVDSKGFD EYMKELGVGIALRKMGAMAK PDCIITCDGKNLTIKTESTL KTTQFSCTLGEKFEETTADG RKTQTVCNFTDGALVQHQEW DGKESTITRKLKDGKLVVEC VMNNVTCTRIYEKVE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 135 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'disulfide bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15164 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no BMRB 7107 . 'human keratinocyte fatty-acid binding protein' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no PDB 1B56 . 'Human Recombinant Epidermal Fatty Acid Binding Protein' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no PDB 1JJJ . 'Solution Structure Of Recombinant Human Epidermal-Type Fatty Acid Binding Protein' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no DBJ BAG34797 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no GenBank AAA58467 . 'fatty acid binding protein homologue' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no GenBank AAH19385 . 'Fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no GenBank AAH70303 . 'Fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no GenBank AAP36117 . 'fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no GenBank AAX41860 . 'fatty acid binding protein 5 [synthetic construct]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no REF NP_001435 . 'fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no REF XP_001091773 . 'PREDICTED: fatty acid binding protein 5 (psoriasis-associated) [Macaca mulatta]' . . . . . 100.00 135 98.52 100.00 5.62e-72 . . . . 5083 1 . no REF XP_001127657 . 'PREDICTED: similar to fatty acid binding protein homologue [Homo sapiens]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no REF XP_001128089 . 'PREDICTED: similar to fatty acid binding protein homologue [Homo sapiens]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no REF XP_001168193 . 'PREDICTED: fatty acid binding protein 5 (psoriasis-associated) isoform 1 [Pan troglodytes]' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 . no SWISS-PROT Q01469 . 'Fatty acid-binding protein, epidermal (E-FABP)' . . . . . 100.00 135 100.00 100.00 4.88e-73 . . . . 5083 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID E-FABP abbreviation 5083 1 'Epidermal-type fatty acid binding protein' common 5083 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5083 1 2 . ALA . 5083 1 3 . THR . 5083 1 4 . VAL . 5083 1 5 . GLN . 5083 1 6 . GLN . 5083 1 7 . LEU . 5083 1 8 . GLU . 5083 1 9 . GLY . 5083 1 10 . ARG . 5083 1 11 . TRP . 5083 1 12 . ARG . 5083 1 13 . LEU . 5083 1 14 . VAL . 5083 1 15 . ASP . 5083 1 16 . SER . 5083 1 17 . LYS . 5083 1 18 . GLY . 5083 1 19 . PHE . 5083 1 20 . ASP . 5083 1 21 . GLU . 5083 1 22 . TYR . 5083 1 23 . MET . 5083 1 24 . LYS . 5083 1 25 . GLU . 5083 1 26 . LEU . 5083 1 27 . GLY . 5083 1 28 . VAL . 5083 1 29 . GLY . 5083 1 30 . ILE . 5083 1 31 . ALA . 5083 1 32 . LEU . 5083 1 33 . ARG . 5083 1 34 . LYS . 5083 1 35 . MET . 5083 1 36 . GLY . 5083 1 37 . ALA . 5083 1 38 . MET . 5083 1 39 . ALA . 5083 1 40 . LYS . 5083 1 41 . PRO . 5083 1 42 . ASP . 5083 1 43 . CYS . 5083 1 44 . ILE . 5083 1 45 . ILE . 5083 1 46 . THR . 5083 1 47 . CYS . 5083 1 48 . ASP . 5083 1 49 . GLY . 5083 1 50 . LYS . 5083 1 51 . ASN . 5083 1 52 . LEU . 5083 1 53 . THR . 5083 1 54 . ILE . 5083 1 55 . LYS . 5083 1 56 . THR . 5083 1 57 . GLU . 5083 1 58 . SER . 5083 1 59 . THR . 5083 1 60 . LEU . 5083 1 61 . LYS . 5083 1 62 . THR . 5083 1 63 . THR . 5083 1 64 . GLN . 5083 1 65 . PHE . 5083 1 66 . SER . 5083 1 67 . CYS . 5083 1 68 . THR . 5083 1 69 . LEU . 5083 1 70 . GLY . 5083 1 71 . GLU . 5083 1 72 . LYS . 5083 1 73 . PHE . 5083 1 74 . GLU . 5083 1 75 . GLU . 5083 1 76 . THR . 5083 1 77 . THR . 5083 1 78 . ALA . 5083 1 79 . ASP . 5083 1 80 . GLY . 5083 1 81 . ARG . 5083 1 82 . LYS . 5083 1 83 . THR . 5083 1 84 . GLN . 5083 1 85 . THR . 5083 1 86 . VAL . 5083 1 87 . CYS . 5083 1 88 . ASN . 5083 1 89 . PHE . 5083 1 90 . THR . 5083 1 91 . ASP . 5083 1 92 . GLY . 5083 1 93 . ALA . 5083 1 94 . LEU . 5083 1 95 . VAL . 5083 1 96 . GLN . 5083 1 97 . HIS . 5083 1 98 . GLN . 5083 1 99 . GLU . 5083 1 100 . TRP . 5083 1 101 . ASP . 5083 1 102 . GLY . 5083 1 103 . LYS . 5083 1 104 . GLU . 5083 1 105 . SER . 5083 1 106 . THR . 5083 1 107 . ILE . 5083 1 108 . THR . 5083 1 109 . ARG . 5083 1 110 . LYS . 5083 1 111 . LEU . 5083 1 112 . LYS . 5083 1 113 . ASP . 5083 1 114 . GLY . 5083 1 115 . LYS . 5083 1 116 . LEU . 5083 1 117 . VAL . 5083 1 118 . VAL . 5083 1 119 . GLU . 5083 1 120 . CYS . 5083 1 121 . VAL . 5083 1 122 . MET . 5083 1 123 . ASN . 5083 1 124 . ASN . 5083 1 125 . VAL . 5083 1 126 . THR . 5083 1 127 . CYS . 5083 1 128 . THR . 5083 1 129 . ARG . 5083 1 130 . ILE . 5083 1 131 . TYR . 5083 1 132 . GLU . 5083 1 133 . LYS . 5083 1 134 . VAL . 5083 1 135 . GLU . 5083 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 5083 1 . ALA 2 2 5083 1 . THR 3 3 5083 1 . VAL 4 4 5083 1 . GLN 5 5 5083 1 . GLN 6 6 5083 1 . LEU 7 7 5083 1 . GLU 8 8 5083 1 . GLY 9 9 5083 1 . ARG 10 10 5083 1 . TRP 11 11 5083 1 . ARG 12 12 5083 1 . LEU 13 13 5083 1 . VAL 14 14 5083 1 . ASP 15 15 5083 1 . SER 16 16 5083 1 . LYS 17 17 5083 1 . GLY 18 18 5083 1 . PHE 19 19 5083 1 . ASP 20 20 5083 1 . GLU 21 21 5083 1 . TYR 22 22 5083 1 . MET 23 23 5083 1 . LYS 24 24 5083 1 . GLU 25 25 5083 1 . LEU 26 26 5083 1 . GLY 27 27 5083 1 . VAL 28 28 5083 1 . GLY 29 29 5083 1 . ILE 30 30 5083 1 . ALA 31 31 5083 1 . LEU 32 32 5083 1 . ARG 33 33 5083 1 . LYS 34 34 5083 1 . MET 35 35 5083 1 . GLY 36 36 5083 1 . ALA 37 37 5083 1 . MET 38 38 5083 1 . ALA 39 39 5083 1 . LYS 40 40 5083 1 . PRO 41 41 5083 1 . ASP 42 42 5083 1 . CYS 43 43 5083 1 . ILE 44 44 5083 1 . ILE 45 45 5083 1 . THR 46 46 5083 1 . CYS 47 47 5083 1 . ASP 48 48 5083 1 . GLY 49 49 5083 1 . LYS 50 50 5083 1 . ASN 51 51 5083 1 . LEU 52 52 5083 1 . THR 53 53 5083 1 . ILE 54 54 5083 1 . LYS 55 55 5083 1 . THR 56 56 5083 1 . GLU 57 57 5083 1 . SER 58 58 5083 1 . THR 59 59 5083 1 . LEU 60 60 5083 1 . LYS 61 61 5083 1 . THR 62 62 5083 1 . THR 63 63 5083 1 . GLN 64 64 5083 1 . PHE 65 65 5083 1 . SER 66 66 5083 1 . CYS 67 67 5083 1 . THR 68 68 5083 1 . LEU 69 69 5083 1 . GLY 70 70 5083 1 . GLU 71 71 5083 1 . LYS 72 72 5083 1 . PHE 73 73 5083 1 . GLU 74 74 5083 1 . GLU 75 75 5083 1 . THR 76 76 5083 1 . THR 77 77 5083 1 . ALA 78 78 5083 1 . ASP 79 79 5083 1 . GLY 80 80 5083 1 . ARG 81 81 5083 1 . LYS 82 82 5083 1 . THR 83 83 5083 1 . GLN 84 84 5083 1 . THR 85 85 5083 1 . VAL 86 86 5083 1 . CYS 87 87 5083 1 . ASN 88 88 5083 1 . PHE 89 89 5083 1 . THR 90 90 5083 1 . ASP 91 91 5083 1 . GLY 92 92 5083 1 . ALA 93 93 5083 1 . LEU 94 94 5083 1 . VAL 95 95 5083 1 . GLN 96 96 5083 1 . HIS 97 97 5083 1 . GLN 98 98 5083 1 . GLU 99 99 5083 1 . TRP 100 100 5083 1 . ASP 101 101 5083 1 . GLY 102 102 5083 1 . LYS 103 103 5083 1 . GLU 104 104 5083 1 . SER 105 105 5083 1 . THR 106 106 5083 1 . ILE 107 107 5083 1 . THR 108 108 5083 1 . ARG 109 109 5083 1 . LYS 110 110 5083 1 . LEU 111 111 5083 1 . LYS 112 112 5083 1 . ASP 113 113 5083 1 . GLY 114 114 5083 1 . LYS 115 115 5083 1 . LEU 116 116 5083 1 . VAL 117 117 5083 1 . VAL 118 118 5083 1 . GLU 119 119 5083 1 . CYS 120 120 5083 1 . VAL 121 121 5083 1 . MET 122 122 5083 1 . ASN 123 123 5083 1 . ASN 124 124 5083 1 . VAL 125 125 5083 1 . THR 126 126 5083 1 . CYS 127 127 5083 1 . THR 128 128 5083 1 . ARG 129 129 5083 1 . ILE 130 130 5083 1 . TYR 131 131 5083 1 . GLU 132 132 5083 1 . LYS 133 133 5083 1 . VAL 134 134 5083 1 . GLU 135 135 5083 1 stop_ save_ save_STE _Entity.Sf_category entity _Entity.Sf_framecode STE _Entity.Entry_ID 5083 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name STE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID STE _Entity.Nonpolymer_comp_label $chem_comp_STE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . STE . 5083 2 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 5083 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $E-FABP . 9606 . . 'homo sapiens' human . . Eukaryota Metazoa homo sapiens . . skin epidermis . . keratinocyte . . . . . . 5083 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 5083 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $E-FABP . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . plasmid . . pET3d . . . 5083 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_STE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_STE _Chem_comp.Entry_ID 5083 _Chem_comp.ID STE _Chem_comp.Provenance PDB _Chem_comp.Name 'STEARIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code STE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code STE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H36 O2' _Chem_comp.Formula_weight 284.477 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1HMT _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 13:42:52 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 5083 STE CCCCCCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5083 STE CCCCCCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.341 5083 STE CCCCCCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 5083 STE InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) InChI InChI 1.03 5083 STE O=C(O)CCCCCCCCCCCCCCCCC SMILES ACDLabs 10.04 5083 STE QIQXTHQIDYTFRH-UHFFFAOYSA-N InChIKey InChI 1.03 5083 STE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'octadecanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 5083 STE 'octadecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5083 STE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 19.059 . 33.240 . 52.247 . 0.160 0.001 -9.422 1 . 5083 STE O1 . O1 . . O . . N 0 . . . . no no . . . . 18.383 . 32.247 . 52.074 . 1.365 0.014 -9.335 2 . 5083 STE O2 . O2 . . O . . N 0 . . . . no no . . . . 18.999 . 34.252 . 51.570 . -0.425 -0.004 -10.629 3 . 5083 STE C2 . C2 . . C . . N 0 . . . . no no . . . . 20.059 . 33.155 . 53.319 . -0.684 -0.007 -8.174 4 . 5083 STE C3 . C3 . . C . . N 0 . . . . no no . . . . 20.932 . 34.263 . 53.667 . 0.223 0.002 -6.943 5 . 5083 STE C4 . C4 . . C . . N 0 . . . . no no . . . . 21.956 . 34.081 . 54.790 . -0.634 -0.006 -5.676 6 . 5083 STE C5 . C5 . . C . . N 0 . . . . no no . . . . 22.334 . 35.382 . 55.440 . 0.274 0.003 -4.445 7 . 5083 STE C6 . C6 . . C . . N 0 . . . . no no . . . . 23.534 . 35.332 . 56.339 . -0.584 -0.006 -3.178 8 . 5083 STE C7 . C7 . . C . . N 0 . . . . no no . . . . 23.417 . 34.451 . 57.545 . 0.324 0.003 -1.947 9 . 5083 STE C8 . C8 . . C . . N 0 . . . . no no . . . . 22.312 . 34.887 . 58.510 . -0.533 -0.005 -0.680 10 . 5083 STE C9 . C9 . . C . . N 0 . . . . no no . . . . 22.118 . 33.940 . 59.640 . 0.374 0.004 0.550 11 . 5083 STE C10 . C10 . . C . . N 0 . . . . no no . . . . 21.237 . 34.529 . 60.741 . -0.483 -0.005 1.817 12 . 5083 STE C11 . C11 . . C . . N 0 . . . . no no . . . . 19.925 . 35.023 . 60.159 . 0.424 0.004 3.048 13 . 5083 STE C12 . C12 . . C . . N 0 . . . . no no . . . . 19.184 . 34.008 . 59.369 . -0.433 -0.004 4.315 14 . 5083 STE C13 . C13 . . C . . N 0 . . . . no no . . . . 17.705 . 34.094 . 59.394 . 0.475 0.005 5.546 15 . 5083 STE C14 . C14 . . C . . N 0 . . . . no no . . . . 17.002 . 34.893 . 58.383 . -0.382 -0.004 6.813 16 . 5083 STE C15 . C15 . . C . . N 0 . . . . no no . . . . 17.078 . 34.335 . 56.971 . 0.525 0.005 8.044 17 . 5083 STE C16 . C16 . . C . . N 0 . . . . no no . . . . 16.780 . 35.466 . 55.970 . -0.332 -0.003 9.311 18 . 5083 STE C17 . C17 . . C . . N 0 . . . . no no . . . . 16.099 . 36.593 . 56.719 . 0.575 0.006 10.542 19 . 5083 STE C18 . C18 . . C . . N 0 . . . . no no . . . . 16.704 . 37.939 . 56.339 . -0.282 -0.003 11.809 20 . 5083 STE HO2 . HO2 . . H . . N 0 . . . . no no . . . . 19.528 . 35.029 . 51.705 . 0.116 0.001 -11.430 21 . 5083 STE H21 . H21 . . H . . N 0 . . . . no no . . . . 19.528 . 32.840 . 54.248 . -1.304 -0.904 -8.162 22 . 5083 STE H22 . H22 . . H . . N 0 . . . . no no . . . . 20.705 . 32.272 . 53.105 . -1.323 0.875 -8.162 23 . 5083 STE H31 . H31 . . H . . N 0 . . . . no no . . . . 21.464 . 34.601 . 52.747 . 0.843 0.899 -6.956 24 . 5083 STE H32 . H32 . . H . . N 0 . . . . no no . . . . 20.304 . 35.155 . 53.896 . 0.862 -0.880 -6.956 25 . 5083 STE H41 . H41 . . H . . N 0 . . . . no no . . . . 21.596 . 33.344 . 55.545 . -1.253 -0.903 -5.664 26 . 5083 STE H42 . H42 . . H . . N 0 . . . . no no . . . . 22.858 . 33.537 . 54.425 . -1.273 0.876 -5.664 27 . 5083 STE H51 . H51 . . H . . N 0 . . . . no no . . . . 22.472 . 36.170 . 54.663 . 0.893 0.899 -4.458 28 . 5083 STE H52 . H52 . . H . . N 0 . . . . no no . . . . 21.460 . 35.799 . 55.993 . 0.912 -0.880 -4.458 29 . 5083 STE H61 . H61 . . H . . N 0 . . . . no no . . . . 24.436 . 35.047 . 55.749 . -1.203 -0.903 -3.166 30 . 5083 STE H62 . H62 . . H . . N 0 . . . . no no . . . . 23.815 . 36.364 . 56.651 . -1.222 0.876 -3.166 31 . 5083 STE H71 . H71 . . H . . N 0 . . . . no no . . . . 23.282 . 33.385 . 57.245 . 0.943 0.900 -1.960 32 . 5083 STE H72 . H72 . . H . . N 0 . . . . no no . . . . 24.395 . 34.371 . 58.073 . 0.963 -0.879 -1.960 33 . 5083 STE H81 . H81 . . H . . N 0 . . . . no no . . . . 22.496 . 35.920 . 58.884 . -1.153 -0.902 -0.668 34 . 5083 STE H82 . H82 . . H . . N 0 . . . . no no . . . . 21.353 . 35.058 . 57.966 . -1.172 0.877 -0.668 35 . 5083 STE H91 . H91 . . H . . N 0 . . . . no no . . . . 21.718 . 32.962 . 59.283 . 0.993 0.900 0.537 36 . 5083 STE H92 . H92 . . H . . N 0 . . . . no no . . . . 23.095 . 33.592 . 60.048 . 1.013 -0.879 0.537 37 . 5083 STE H101 . H101 . . H . . N 0 . . . . no no . . . . 21.076 . 33.807 . 61.575 . -1.102 -0.902 1.829 38 . 5083 STE H102 . H102 . . H . . N 0 . . . . no no . . . . 21.764 . 35.327 . 61.313 . -1.122 0.877 1.829 39 . 5083 STE H111 . H111 . . H . . N 0 . . . . no no . . . . 19.275 . 35.439 . 60.963 . 1.044 0.901 3.035 40 . 5083 STE H112 . H112 . . H . . N 0 . . . . no no . . . . 20.091 . 35.943 . 59.551 . 1.063 -0.878 3.035 41 . 5083 STE H121 . H121 . . H . . N 0 . . . . no no . . . . 19.541 . 34.022 . 58.312 . -1.052 -0.901 4.327 42 . 5083 STE H122 . H122 . . H . . N 0 . . . . no no . . . . 19.504 . 32.986 . 59.679 . -1.072 0.878 4.327 43 . 5083 STE H131 . H131 . . H . . N 0 . . . . no no . . . . 17.290 . 33.059 . 59.377 . 1.094 0.902 5.533 44 . 5083 STE H132 . H132 . . H . . N 0 . . . . no no . . . . 17.388 . 34.444 . 60.404 . 1.113 -0.877 5.533 45 . 5083 STE H141 . H141 . . H . . N 0 . . . . no no . . . . 15.939 . 35.048 . 58.681 . -1.002 -0.901 6.825 46 . 5083 STE H142 . H142 . . H . . N 0 . . . . no no . . . . 17.362 . 35.947 . 58.402 . -1.021 0.878 6.825 47 . 5083 STE H151 . H151 . . H . . N 0 . . . . no no . . . . 18.050 . 33.830 . 56.765 . 1.144 0.902 8.031 48 . 5083 STE H152 . H152 . . H . . N 0 . . . . no no . . . . 16.411 . 33.452 . 56.826 . 1.164 -0.877 8.031 49 . 5083 STE H161 . H161 . . H . . N 0 . . . . no no . . . . 17.688 . 35.803 . 55.419 . -0.952 -0.900 9.323 50 . 5083 STE H162 . H162 . . H . . N 0 . . . . no no . . . . 16.191 . 35.117 . 55.089 . -0.971 0.879 9.323 51 . 5083 STE H171 . H171 . . H . . N 0 . . . . no no . . . . 14.994 . 36.580 . 56.568 . 1.195 0.903 10.529 52 . 5083 STE H172 . H172 . . H . . N 0 . . . . no no . . . . 16.120 . 36.427 . 57.821 . 1.214 -0.876 10.529 53 . 5083 STE H181 . H181 . . H . . N 0 . . . . no no . . . . 16.202 . 38.768 . 56.890 . 0.364 0.004 12.686 54 . 5083 STE H182 . H182 . . H . . N 0 . . . . no no . . . . 17.808 . 37.952 . 56.489 . -0.921 0.880 11.821 55 . 5083 STE H183 . H183 . . H . . N 0 . . . . no no . . . . 16.682 . 38.104 . 55.236 . -0.901 -0.899 11.821 56 . 5083 STE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 5083 STE 2 . SING C1 O2 no N 2 . 5083 STE 3 . SING C1 C2 no N 3 . 5083 STE 4 . SING O2 HO2 no N 4 . 5083 STE 5 . SING C2 C3 no N 5 . 5083 STE 6 . SING C2 H21 no N 6 . 5083 STE 7 . SING C2 H22 no N 7 . 5083 STE 8 . SING C3 C4 no N 8 . 5083 STE 9 . SING C3 H31 no N 9 . 5083 STE 10 . SING C3 H32 no N 10 . 5083 STE 11 . SING C4 C5 no N 11 . 5083 STE 12 . SING C4 H41 no N 12 . 5083 STE 13 . SING C4 H42 no N 13 . 5083 STE 14 . SING C5 C6 no N 14 . 5083 STE 15 . SING C5 H51 no N 15 . 5083 STE 16 . SING C5 H52 no N 16 . 5083 STE 17 . SING C6 C7 no N 17 . 5083 STE 18 . SING C6 H61 no N 18 . 5083 STE 19 . SING C6 H62 no N 19 . 5083 STE 20 . SING C7 C8 no N 20 . 5083 STE 21 . SING C7 H71 no N 21 . 5083 STE 22 . SING C7 H72 no N 22 . 5083 STE 23 . SING C8 C9 no N 23 . 5083 STE 24 . SING C8 H81 no N 24 . 5083 STE 25 . SING C8 H82 no N 25 . 5083 STE 26 . SING C9 C10 no N 26 . 5083 STE 27 . SING C9 H91 no N 27 . 5083 STE 28 . SING C9 H92 no N 28 . 5083 STE 29 . SING C10 C11 no N 29 . 5083 STE 30 . SING C10 H101 no N 30 . 5083 STE 31 . SING C10 H102 no N 31 . 5083 STE 32 . SING C11 C12 no N 32 . 5083 STE 33 . SING C11 H111 no N 33 . 5083 STE 34 . SING C11 H112 no N 34 . 5083 STE 35 . SING C12 C13 no N 35 . 5083 STE 36 . SING C12 H121 no N 36 . 5083 STE 37 . SING C12 H122 no N 37 . 5083 STE 38 . SING C13 C14 no N 38 . 5083 STE 39 . SING C13 H131 no N 39 . 5083 STE 40 . SING C13 H132 no N 40 . 5083 STE 41 . SING C14 C15 no N 41 . 5083 STE 42 . SING C14 H141 no N 42 . 5083 STE 43 . SING C14 H142 no N 43 . 5083 STE 44 . SING C15 C16 no N 44 . 5083 STE 45 . SING C15 H151 no N 45 . 5083 STE 46 . SING C15 H152 no N 46 . 5083 STE 47 . SING C16 C17 no N 47 . 5083 STE 48 . SING C16 H161 no N 48 . 5083 STE 49 . SING C16 H162 no N 49 . 5083 STE 50 . SING C17 C18 no N 50 . 5083 STE 51 . SING C17 H171 no N 51 . 5083 STE 52 . SING C17 H172 no N 52 . 5083 STE 53 . SING C18 H181 no N 53 . 5083 STE 54 . SING C18 H182 no N 54 . 5083 STE 55 . SING C18 H183 no N 55 . 5083 STE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5083 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Epidermal-type fatty acid binding protein' . . . 1 $E-FABP . . . 1.5 2.0 mM . . . . 5083 1 2 'STEARIC ACID' . . . 2 $STE . . . 1.5 2.0 mM . . . . 5083 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5083 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Epidermal-type fatty acid binding protein' [U-15N] . . 1 $E-FABP . . . 1.5 2.0 mM . . . . 5083 2 2 'STEARIC ACID' . . . 2 $STE . . . 1.5 2.0 mM . . . . 5083 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5083 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 0.1 n/a 5083 1 temperature 298 0.1 K 5083 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5083 _Software.ID 1 _Software.Type . _Software.Name XWINNMR _Software.Version 1.3 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 5083 1 'data processing' 5083 1 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 5083 _Software.ID 2 _Software.Type . _Software.Name AURELIA _Software.Version 2.5.9 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5083 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5083 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5083 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 5083 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 5083 _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 '1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5083 1 2 '1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5083 1 3 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5083 1 4 '1H-15N HTQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5083 1 5 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5083 1 6 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5083 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5083 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5083 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5083 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5083 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-1H TOCSY' . . . 5083 1 2 '1H-1H NOESY' . . . 5083 1 3 '1H-15N HSQC' . . . 5083 1 4 '1H-15N HTQC' . . . 5083 1 5 '1H-15N TOCSY-HSQC' . . . 5083 1 6 '1H-15N NOESY-HSQC' . . . 5083 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.Ambiguity_set_ID _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 3 3 THR H H 1 8.23 0.01 . 1 . . . . . . . . . 5083 1 2 . 1 1 3 3 THR HA H 1 4.55 0.01 . 1 . . . . . . . . . 5083 1 3 . 1 1 3 3 THR HB H 1 4.42 0.01 . 1 . . . . . . . . . 5083 1 4 . 1 1 3 3 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . . 5083 1 5 . 1 1 3 3 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . . 5083 1 6 . 1 1 3 3 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . . 5083 1 7 . 1 1 3 3 THR N N 15 115.3 0.15 . 1 . . . . . . . . . 5083 1 8 . 1 1 4 4 VAL H H 1 8.16 0.01 . 1 . . . . . . . . . 5083 1 9 . 1 1 4 4 VAL HA H 1 3.07 0.01 . 1 . . . . . . . . . 5083 1 10 . 1 1 4 4 VAL HB H 1 1.04 0.01 . 1 . . . . . . . . . 5083 1 11 . 1 1 4 4 VAL HG11 H 1 0.61 0.01 . 1 . . . . . . . . . 5083 1 12 . 1 1 4 4 VAL HG12 H 1 0.61 0.01 . 1 . . . . . . . . . 5083 1 13 . 1 1 4 4 VAL HG13 H 1 0.61 0.01 . 1 . . . . . . . . . 5083 1 14 . 1 1 4 4 VAL HG21 H 1 0.75 0.01 . 1 . . . . . . . . . 5083 1 15 . 1 1 4 4 VAL HG22 H 1 0.75 0.01 . 1 . . . . . . . . . 5083 1 16 . 1 1 4 4 VAL HG23 H 1 0.75 0.01 . 1 . . . . . . . . . 5083 1 17 . 1 1 4 4 VAL N N 15 123.0 0.15 . 1 . . . . . . . . . 5083 1 18 . 1 1 5 5 GLN H H 1 8.12 0.01 . 1 . . . . . . . . . 5083 1 19 . 1 1 5 5 GLN HA H 1 3.91 0.01 . 1 . . . . . . . . . 5083 1 20 . 1 1 5 5 GLN HB2 H 1 1.92 0.01 . 1 . . . . . . . . . 5083 1 21 . 1 1 5 5 GLN HB3 H 1 2.05 0.01 . 1 . . . . . . . . . 5083 1 22 . 1 1 5 5 GLN HG2 H 1 2.62 0.01 . 1 . . . . . . . . . 5083 1 23 . 1 1 5 5 GLN HG3 H 1 2.26 0.01 . 1 . . . . . . . . . 5083 1 24 . 1 1 5 5 GLN HE21 H 1 7.42 0.01 . 1 . . . . . . . . . 5083 1 25 . 1 1 5 5 GLN HE22 H 1 6.69 0.01 . 1 . . . . . . . . . 5083 1 26 . 1 1 5 5 GLN N N 15 119.0 0.15 . 1 . . . . . . . . . 5083 1 27 . 1 1 5 5 GLN NE2 N 15 111.2 0.15 . 1 . . . . . . . . . 5083 1 28 . 1 1 6 6 GLN H H 1 7.47 0.01 . 1 . . . . . . . . . 5083 1 29 . 1 1 6 6 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . . 5083 1 30 . 1 1 6 6 GLN HB2 H 1 2.27 0.01 . 2 . . . . . . . . . 5083 1 31 . 1 1 6 6 GLN HB3 H 1 2.17 0.01 . 2 . . . . . . . . . 5083 1 32 . 1 1 6 6 GLN HG2 H 1 2.42 0.01 . 1 . . . . . . . . . 5083 1 33 . 1 1 6 6 GLN HG3 H 1 2.52 0.01 . 1 . . . . . . . . . 5083 1 34 . 1 1 6 6 GLN HE21 H 1 7.62 0.01 . 1 . . . . . . . . . 5083 1 35 . 1 1 6 6 GLN HE22 H 1 6.95 0.01 . 1 . . . . . . . . . 5083 1 36 . 1 1 6 6 GLN N N 15 116.7 0.15 . 1 . . . . . . . . . 5083 1 37 . 1 1 6 6 GLN NE2 N 15 112.4 0.15 . 1 . . . . . . . . . 5083 1 38 . 1 1 7 7 LEU H H 1 7.65 0.01 . 1 . . . . . . . . . 5083 1 39 . 1 1 7 7 LEU HA H 1 4.28 0.01 . 1 . . . . . . . . . 5083 1 40 . 1 1 7 7 LEU HB2 H 1 1.61 0.01 . 1 . . . . . . . . . 5083 1 41 . 1 1 7 7 LEU HB3 H 1 1.73 0.01 . 1 . . . . . . . . . 5083 1 42 . 1 1 7 7 LEU HG H 1 1.48 0.01 . 1 . . . . . . . . . 5083 1 43 . 1 1 7 7 LEU HD11 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 44 . 1 1 7 7 LEU HD12 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 45 . 1 1 7 7 LEU HD13 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 46 . 1 1 7 7 LEU HD21 H 1 0.58 0.01 . 1 . . . . . . . . . 5083 1 47 . 1 1 7 7 LEU HD22 H 1 0.58 0.01 . 1 . . . . . . . . . 5083 1 48 . 1 1 7 7 LEU HD23 H 1 0.58 0.01 . 1 . . . . . . . . . 5083 1 49 . 1 1 7 7 LEU N N 15 116.1 0.15 . 1 . . . . . . . . . 5083 1 50 . 1 1 8 8 GLU H H 1 7.20 0.01 . 1 . . . . . . . . . 5083 1 51 . 1 1 8 8 GLU HA H 1 4.01 0.01 . 1 . . . . . . . . . 5083 1 52 . 1 1 8 8 GLU HB2 H 1 2.18 0.01 . 1 . . . . . . . . . 5083 1 53 . 1 1 8 8 GLU HB3 H 1 2.08 0.01 . 1 . . . . . . . . . 5083 1 54 . 1 1 8 8 GLU HG2 H 1 2.01 0.01 . 1 . . . . . . . . . 5083 1 55 . 1 1 8 8 GLU HG3 H 1 2.78 0.01 . 1 . . . . . . . . . 5083 1 56 . 1 1 8 8 GLU N N 15 115.3 0.15 . 1 . . . . . . . . . 5083 1 57 . 1 1 9 9 GLY H H 1 8.66 0.01 . 1 . . . . . . . . . 5083 1 58 . 1 1 9 9 GLY HA2 H 1 3.66 0.01 . 1 . . . . . . . . . 5083 1 59 . 1 1 9 9 GLY HA3 H 1 4.04 0.01 . 1 . . . . . . . . . 5083 1 60 . 1 1 9 9 GLY N N 15 109.8 0.15 . 1 . . . . . . . . . 5083 1 61 . 1 1 10 10 ARG H H 1 8.20 0.01 . 1 . . . . . . . . . 5083 1 62 . 1 1 10 10 ARG HA H 1 4.86 0.01 . 1 . . . . . . . . . 5083 1 63 . 1 1 10 10 ARG HB2 H 1 1.72 0.01 . 2 . . . . . . . . . 5083 1 64 . 1 1 10 10 ARG HB3 H 1 1.58 0.01 . 2 . . . . . . . . . 5083 1 65 . 1 1 10 10 ARG HG2 H 1 1.30 0.01 . 2 . . . . . . . . . 5083 1 66 . 1 1 10 10 ARG HG3 H 1 1.17 0.01 . 2 . . . . . . . . . 5083 1 67 . 1 1 10 10 ARG HD2 H 1 3.37 0.01 . 1 . . . . . . . . . 5083 1 68 . 1 1 10 10 ARG HD3 H 1 2.84 0.01 . 1 . . . . . . . . . 5083 1 69 . 1 1 10 10 ARG HE H 1 7.50 0.01 . 1 . . . . . . . . . 5083 1 70 . 1 1 10 10 ARG N N 15 119.8 0.15 . 1 . . . . . . . . . 5083 1 71 . 1 1 10 10 ARG NE N 15 82.6 0.15 . 1 . . . . . . . . . 5083 1 72 . 1 1 11 11 TRP H H 1 9.21 0.01 . 1 . . . . . . . . . 5083 1 73 . 1 1 11 11 TRP HA H 1 5.26 0.01 . 1 . . . . . . . . . 5083 1 74 . 1 1 11 11 TRP HB2 H 1 3.20 0.01 . 1 . . . . . . . . . 5083 1 75 . 1 1 11 11 TRP HB3 H 1 2.87 0.01 . 1 . . . . . . . . . 5083 1 76 . 1 1 11 11 TRP HD1 H 1 7.02 0.01 . 1 . . . . . . . . . 5083 1 77 . 1 1 11 11 TRP HE1 H 1 9.58 0.01 . 1 . . . . . . . . . 5083 1 78 . 1 1 11 11 TRP HE3 H 1 7.07 0.01 . 1 . . . . . . . . . 5083 1 79 . 1 1 11 11 TRP HZ2 H 1 7.19 0.01 . 1 . . . . . . . . . 5083 1 80 . 1 1 11 11 TRP HZ3 H 1 7.01 0.01 . 1 . . . . . . . . . 5083 1 81 . 1 1 11 11 TRP HH2 H 1 6.91 0.01 . 1 . . . . . . . . . 5083 1 82 . 1 1 11 11 TRP N N 15 128.4 0.15 . 1 . . . . . . . . . 5083 1 83 . 1 1 11 11 TRP NE1 N 15 127.5 0.15 . 1 . . . . . . . . . 5083 1 84 . 1 1 12 12 ARG H H 1 10.14 0.01 . 1 . . . . . . . . . 5083 1 85 . 1 1 12 12 ARG HA H 1 5.40 0.01 . 1 . . . . . . . . . 5083 1 86 . 1 1 12 12 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . . 5083 1 87 . 1 1 12 12 ARG HB3 H 1 1.58 0.01 . 2 . . . . . . . . . 5083 1 88 . 1 1 12 12 ARG HG2 H 1 1.72 0.01 . 1 . . . . . . . . . 5083 1 89 . 1 1 12 12 ARG HG3 H 1 1.72 0.01 . 1 . . . . . . . . . 5083 1 90 . 1 1 12 12 ARG HD2 H 1 3.04 0.01 . 1 . . . . . . . . . 5083 1 91 . 1 1 12 12 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . . 5083 1 92 . 1 1 12 12 ARG HE H 1 9.18 0.01 . 1 . . . . . . . . . 5083 1 93 . 1 1 12 12 ARG N N 15 126.2 0.15 . 1 . . . . . . . . . 5083 1 94 . 1 1 12 12 ARG NE N 15 86.5 0.15 . 1 . . . . . . . . . 5083 1 95 . 1 1 13 13 LEU H H 1 7.99 0.01 . 1 . . . . . . . . . 5083 1 96 . 1 1 13 13 LEU HA H 1 3.41 0.01 . 1 . . . . . . . . . 5083 1 97 . 1 1 13 13 LEU HB2 H 1 1.43 0.01 . 2 . . . . . . . . . 5083 1 98 . 1 1 13 13 LEU HB3 H 1 1.03 0.01 . 2 . . . . . . . . . 5083 1 99 . 1 1 13 13 LEU HG H 1 1.17 0.01 . 1 . . . . . . . . . 5083 1 100 . 1 1 13 13 LEU HD11 H 1 0.22 0.01 . 1 . . . . . . . . . 5083 1 101 . 1 1 13 13 LEU HD12 H 1 0.22 0.01 . 1 . . . . . . . . . 5083 1 102 . 1 1 13 13 LEU HD13 H 1 0.22 0.01 . 1 . . . . . . . . . 5083 1 103 . 1 1 13 13 LEU HD21 H 1 0.78 0.01 . 1 . . . . . . . . . 5083 1 104 . 1 1 13 13 LEU HD22 H 1 0.78 0.01 . 1 . . . . . . . . . 5083 1 105 . 1 1 13 13 LEU HD23 H 1 0.78 0.01 . 1 . . . . . . . . . 5083 1 106 . 1 1 13 13 LEU N N 15 129.2 0.15 . 1 . . . . . . . . . 5083 1 107 . 1 1 14 14 VAL H H 1 9.39 0.01 . 1 . . . . . . . . . 5083 1 108 . 1 1 14 14 VAL HA H 1 4.54 0.01 . 1 . . . . . . . . . 5083 1 109 . 1 1 14 14 VAL HB H 1 2.18 0.01 . 1 . . . . . . . . . 5083 1 110 . 1 1 14 14 VAL HG11 H 1 0.96 0.01 . 1 . . . . . . . . . 5083 1 111 . 1 1 14 14 VAL HG12 H 1 0.96 0.01 . 1 . . . . . . . . . 5083 1 112 . 1 1 14 14 VAL HG13 H 1 0.96 0.01 . 1 . . . . . . . . . 5083 1 113 . 1 1 14 14 VAL HG21 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 114 . 1 1 14 14 VAL HG22 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 115 . 1 1 14 14 VAL HG23 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 116 . 1 1 14 14 VAL N N 15 119.8 0.15 . 1 . . . . . . . . . 5083 1 117 . 1 1 15 15 ASP H H 1 7.65 0.01 . 1 . . . . . . . . . 5083 1 118 . 1 1 15 15 ASP HA H 1 4.86 0.01 . 1 . . . . . . . . . 5083 1 119 . 1 1 15 15 ASP HB2 H 1 2.39 0.01 . 1 . . . . . . . . . 5083 1 120 . 1 1 15 15 ASP HB3 H 1 2.62 0.01 . 1 . . . . . . . . . 5083 1 121 . 1 1 15 15 ASP N N 15 119.8 0.15 . 1 . . . . . . . . . 5083 1 122 . 1 1 16 16 SER H H 1 8.22 0.01 . 1 . . . . . . . . . 5083 1 123 . 1 1 16 16 SER HA H 1 5.00 0.01 . 1 . . . . . . . . . 5083 1 124 . 1 1 16 16 SER HB2 H 1 3.75 0.01 . 1 . . . . . . . . . 5083 1 125 . 1 1 16 16 SER HB3 H 1 3.40 0.01 . 1 . . . . . . . . . 5083 1 126 . 1 1 16 16 SER N N 15 116.4 0.15 . 1 . . . . . . . . . 5083 1 127 . 1 1 17 17 LYS H H 1 8.92 0.01 . 1 . . . . . . . . . 5083 1 128 . 1 1 17 17 LYS HA H 1 4.89 0.01 . 1 . . . . . . . . . 5083 1 129 . 1 1 17 17 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . . 5083 1 130 . 1 1 17 17 LYS HB3 H 1 1.84 0.01 . 2 . . . . . . . . . 5083 1 131 . 1 1 17 17 LYS HG2 H 1 1.52 0.01 . 1 . . . . . . . . . 5083 1 132 . 1 1 17 17 LYS HG3 H 1 1.48 0.01 . 1 . . . . . . . . . 5083 1 133 . 1 1 17 17 LYS HD2 H 1 1.75 0.01 . 2 . . . . . . . . . 5083 1 134 . 1 1 17 17 LYS HD3 H 1 1.69 0.01 . 2 . . . . . . . . . 5083 1 135 . 1 1 17 17 LYS HE2 H 1 3.03 0.01 . 1 . . . . . . . . . 5083 1 136 . 1 1 17 17 LYS HE3 H 1 3.03 0.01 . 1 . . . . . . . . . 5083 1 137 . 1 1 17 17 LYS N N 15 129.2 0.15 . 1 . . . . . . . . . 5083 1 138 . 1 1 18 18 GLY H H 1 8.99 0.01 . 1 . . . . . . . . . 5083 1 139 . 1 1 18 18 GLY HA2 H 1 4.18 0.01 . 1 . . . . . . . . . 5083 1 140 . 1 1 18 18 GLY HA3 H 1 4.39 0.01 . 1 . . . . . . . . . 5083 1 141 . 1 1 18 18 GLY N N 15 111.6 0.15 . 1 . . . . . . . . . 5083 1 142 . 1 1 19 19 PHE H H 1 8.35 0.01 . 1 . . . . . . . . . 5083 1 143 . 1 1 19 19 PHE HA H 1 4.54 0.01 . 1 . . . . . . . . . 5083 1 144 . 1 1 19 19 PHE HB2 H 1 2.88 0.01 . 1 . . . . . . . . . 5083 1 145 . 1 1 19 19 PHE HB3 H 1 3.17 0.01 . 1 . . . . . . . . . 5083 1 146 . 1 1 19 19 PHE HD1 H 1 7.20 0.01 . 1 . . . . . . . . . 5083 1 147 . 1 1 19 19 PHE HD2 H 1 7.20 0.01 . 1 . . . . . . . . . 5083 1 148 . 1 1 19 19 PHE HE1 H 1 7.10 0.01 . 1 . . . . . . . . . 5083 1 149 . 1 1 19 19 PHE HE2 H 1 7.10 0.01 . 1 . . . . . . . . . 5083 1 150 . 1 1 19 19 PHE HZ H 1 7.15 0.01 . 1 . . . . . . . . . 5083 1 151 . 1 1 19 19 PHE N N 15 121.0 0.15 . 1 . . . . . . . . . 5083 1 152 . 1 1 20 20 ASP H H 1 8.77 0.01 . 1 . . . . . . . . . 5083 1 153 . 1 1 20 20 ASP HA H 1 4.20 0.01 . 1 . . . . . . . . . 5083 1 154 . 1 1 20 20 ASP HB2 H 1 2.61 0.01 . 2 . . . . . . . . . 5083 1 155 . 1 1 20 20 ASP HB3 H 1 2.51 0.01 . 2 . . . . . . . . . 5083 1 156 . 1 1 20 20 ASP N N 15 119.0 0.15 . 1 . . . . . . . . . 5083 1 157 . 1 1 21 21 GLU H H 1 8.91 0.01 . 1 . . . . . . . . . 5083 1 158 . 1 1 21 21 GLU HA H 1 3.81 0.01 . 1 . . . . . . . . . 5083 1 159 . 1 1 21 21 GLU HB2 H 1 2.22 0.01 . 1 . . . . . . . . . 5083 1 160 . 1 1 21 21 GLU HB3 H 1 2.32 0.01 . 1 . . . . . . . . . 5083 1 161 . 1 1 21 21 GLU HG2 H 1 2.59 0.01 . 1 . . . . . . . . . 5083 1 162 . 1 1 21 21 GLU HG3 H 1 1.94 0.01 . 1 . . . . . . . . . 5083 1 163 . 1 1 21 21 GLU N N 15 119.3 0.15 . 1 . . . . . . . . . 5083 1 164 . 1 1 22 22 TYR H H 1 7.98 0.01 . 1 . . . . . . . . . 5083 1 165 . 1 1 22 22 TYR HA H 1 3.99 0.01 . 1 . . . . . . . . . 5083 1 166 . 1 1 22 22 TYR HB2 H 1 2.91 0.01 . 1 . . . . . . . . . 5083 1 167 . 1 1 22 22 TYR HB3 H 1 3.08 0.01 . 1 . . . . . . . . . 5083 1 168 . 1 1 22 22 TYR HD1 H 1 6.72 0.01 . 1 . . . . . . . . . 5083 1 169 . 1 1 22 22 TYR HD2 H 1 6.72 0.01 . 1 . . . . . . . . . 5083 1 170 . 1 1 22 22 TYR HE1 H 1 6.40 0.01 . 1 . . . . . . . . . 5083 1 171 . 1 1 22 22 TYR HE2 H 1 6.40 0.01 . 1 . . . . . . . . . 5083 1 172 . 1 1 22 22 TYR N N 15 121.8 0.15 . 1 . . . . . . . . . 5083 1 173 . 1 1 23 23 MET H H 1 8.25 0.01 . 1 . . . . . . . . . 5083 1 174 . 1 1 23 23 MET HA H 1 3.84 0.01 . 1 . . . . . . . . . 5083 1 175 . 1 1 23 23 MET HB2 H 1 1.45 0.01 . 1 . . . . . . . . . 5083 1 176 . 1 1 23 23 MET HB3 H 1 1.19 0.01 . 1 . . . . . . . . . 5083 1 177 . 1 1 23 23 MET HG2 H 1 2.20 0.01 . 1 . . . . . . . . . 5083 1 178 . 1 1 23 23 MET HG3 H 1 1.86 0.01 . 1 . . . . . . . . . 5083 1 179 . 1 1 23 23 MET HE1 H 1 2.09 0.01 . 1 . . . . . . . . . 5083 1 180 . 1 1 23 23 MET HE2 H 1 2.09 0.01 . 1 . . . . . . . . . 5083 1 181 . 1 1 23 23 MET HE3 H 1 2.09 0.01 . 1 . . . . . . . . . 5083 1 182 . 1 1 23 23 MET N N 15 116.7 0.15 . 1 . . . . . . . . . 5083 1 183 . 1 1 24 24 LYS H H 1 8.26 0.01 . 1 . . . . . . . . . 5083 1 184 . 1 1 24 24 LYS HA H 1 3.84 0.01 . 1 . . . . . . . . . 5083 1 185 . 1 1 24 24 LYS HB2 H 1 1.71 0.01 . 1 . . . . . . . . . 5083 1 186 . 1 1 24 24 LYS HB3 H 1 1.93 0.01 . 1 . . . . . . . . . 5083 1 187 . 1 1 24 24 LYS HG2 H 1 1.44 0.01 . 1 . . . . . . . . . 5083 1 188 . 1 1 24 24 LYS HG3 H 1 1.44 0.01 . 1 . . . . . . . . . 5083 1 189 . 1 1 24 24 LYS HD2 H 1 1.62 0.01 . 1 . . . . . . . . . 5083 1 190 . 1 1 24 24 LYS HD3 H 1 1.62 0.01 . 1 . . . . . . . . . 5083 1 191 . 1 1 24 24 LYS HE2 H 1 2.91 0.01 . 1 . . . . . . . . . 5083 1 192 . 1 1 24 24 LYS HE3 H 1 2.91 0.01 . 1 . . . . . . . . . 5083 1 193 . 1 1 24 24 LYS N N 15 119.3 0.15 . 1 . . . . . . . . . 5083 1 194 . 1 1 25 25 GLU H H 1 7.92 0.01 . 1 . . . . . . . . . 5083 1 195 . 1 1 25 25 GLU HA H 1 3.93 0.01 . 1 . . . . . . . . . 5083 1 196 . 1 1 25 25 GLU HB2 H 1 2.10 0.01 . 1 . . . . . . . . . 5083 1 197 . 1 1 25 25 GLU HB3 H 1 2.03 0.01 . 1 . . . . . . . . . 5083 1 198 . 1 1 25 25 GLU HG2 H 1 2.39 0.01 . 1 . . . . . . . . . 5083 1 199 . 1 1 25 25 GLU HG3 H 1 2.20 0.01 . 1 . . . . . . . . . 5083 1 200 . 1 1 25 25 GLU N N 15 124.1 0.15 . 1 . . . . . . . . . 5083 1 201 . 1 1 26 26 LEU H H 1 7.63 0.01 . 1 . . . . . . . . . 5083 1 202 . 1 1 26 26 LEU HA H 1 3.86 0.01 . 1 . . . . . . . . . 5083 1 203 . 1 1 26 26 LEU HB2 H 1 1.57 0.01 . 1 . . . . . . . . . 5083 1 204 . 1 1 26 26 LEU HB3 H 1 1.74 0.01 . 1 . . . . . . . . . 5083 1 205 . 1 1 26 26 LEU HG H 1 1.05 0.01 . 1 . . . . . . . . . 5083 1 206 . 1 1 26 26 LEU HD11 H 1 0.34 0.01 . 1 . . . . . . . . . 5083 1 207 . 1 1 26 26 LEU HD12 H 1 0.34 0.01 . 1 . . . . . . . . . 5083 1 208 . 1 1 26 26 LEU HD13 H 1 0.34 0.01 . 1 . . . . . . . . . 5083 1 209 . 1 1 26 26 LEU HD21 H 1 0.61 0.01 . 1 . . . . . . . . . 5083 1 210 . 1 1 26 26 LEU HD22 H 1 0.61 0.01 . 1 . . . . . . . . . 5083 1 211 . 1 1 26 26 LEU HD23 H 1 0.61 0.01 . 1 . . . . . . . . . 5083 1 212 . 1 1 26 26 LEU N N 15 115.8 0.15 . 1 . . . . . . . . . 5083 1 213 . 1 1 27 27 GLY H H 1 7.68 0.01 . 1 . . . . . . . . . 5083 1 214 . 1 1 27 27 GLY HA2 H 1 4.10 0.01 . 2 . . . . . . . . . 5083 1 215 . 1 1 27 27 GLY HA3 H 1 3.64 0.01 . 2 . . . . . . . . . 5083 1 216 . 1 1 27 27 GLY N N 15 106.4 0.15 . 1 . . . . . . . . . 5083 1 217 . 1 1 28 28 VAL H H 1 7.44 0.01 . 1 . . . . . . . . . 5083 1 218 . 1 1 28 28 VAL HA H 1 3.64 0.01 . 1 . . . . . . . . . 5083 1 219 . 1 1 28 28 VAL HB H 1 1.51 0.01 . 1 . . . . . . . . . 5083 1 220 . 1 1 28 28 VAL HG11 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 221 . 1 1 28 28 VAL HG12 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 222 . 1 1 28 28 VAL HG13 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 223 . 1 1 28 28 VAL HG21 H 1 0.81 0.01 . 1 . . . . . . . . . 5083 1 224 . 1 1 28 28 VAL HG22 H 1 0.81 0.01 . 1 . . . . . . . . . 5083 1 225 . 1 1 28 28 VAL HG23 H 1 0.81 0.01 . 1 . . . . . . . . . 5083 1 226 . 1 1 28 28 VAL N N 15 120.4 0.15 . 1 . . . . . . . . . 5083 1 227 . 1 1 29 29 GLY H H 1 8.64 0.01 . 1 . . . . . . . . . 5083 1 228 . 1 1 29 29 GLY HA2 H 1 4.06 0.01 . 1 . . . . . . . . . 5083 1 229 . 1 1 29 29 GLY HA3 H 1 3.89 0.01 . 1 . . . . . . . . . 5083 1 230 . 1 1 29 29 GLY N N 15 114.1 0.15 . 1 . . . . . . . . . 5083 1 231 . 1 1 30 30 ILE H H 1 8.24 0.01 . 1 . . . . . . . . . 5083 1 232 . 1 1 30 30 ILE HA H 1 3.66 0.01 . 1 . . . . . . . . . 5083 1 233 . 1 1 30 30 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . . 5083 1 234 . 1 1 30 30 ILE HG12 H 1 1.26 0.01 . 1 . . . . . . . . . 5083 1 235 . 1 1 30 30 ILE HG13 H 1 1.51 0.01 . 1 . . . . . . . . . 5083 1 236 . 1 1 30 30 ILE HG21 H 1 0.94 0.01 . 1 . . . . . . . . . 5083 1 237 . 1 1 30 30 ILE HG22 H 1 0.94 0.01 . 1 . . . . . . . . . 5083 1 238 . 1 1 30 30 ILE HG23 H 1 0.94 0.01 . 1 . . . . . . . . . 5083 1 239 . 1 1 30 30 ILE HD11 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 240 . 1 1 30 30 ILE HD12 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 241 . 1 1 30 30 ILE HD13 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 242 . 1 1 30 30 ILE N N 15 119.3 0.15 . 1 . . . . . . . . . 5083 1 243 . 1 1 31 31 ALA H H 1 8.39 0.01 . 1 . . . . . . . . . 5083 1 244 . 1 1 31 31 ALA HA H 1 4.09 0.01 . 1 . . . . . . . . . 5083 1 245 . 1 1 31 31 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . . 5083 1 246 . 1 1 31 31 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . . 5083 1 247 . 1 1 31 31 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . . 5083 1 248 . 1 1 31 31 ALA N N 15 122.7 0.15 . 1 . . . . . . . . . 5083 1 249 . 1 1 32 32 LEU H H 1 7.78 0.01 . 1 . . . . . . . . . 5083 1 250 . 1 1 32 32 LEU HA H 1 4.21 0.01 . 1 . . . . . . . . . 5083 1 251 . 1 1 32 32 LEU HB2 H 1 1.56 0.01 . 2 . . . . . . . . . 5083 1 252 . 1 1 32 32 LEU HB3 H 1 1.46 0.01 . 2 . . . . . . . . . 5083 1 253 . 1 1 32 32 LEU HG H 1 1.06 0.01 . 1 . . . . . . . . . 5083 1 254 . 1 1 32 32 LEU HD11 H 1 0.91 0.01 . 1 . . . . . . . . . 5083 1 255 . 1 1 32 32 LEU HD12 H 1 0.91 0.01 . 1 . . . . . . . . . 5083 1 256 . 1 1 32 32 LEU HD13 H 1 0.91 0.01 . 1 . . . . . . . . . 5083 1 257 . 1 1 32 32 LEU HD21 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 258 . 1 1 32 32 LEU HD22 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 259 . 1 1 32 32 LEU HD23 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 260 . 1 1 32 32 LEU N N 15 119.3 0.15 . 1 . . . . . . . . . 5083 1 261 . 1 1 33 33 ARG H H 1 8.41 0.01 . 1 . . . . . . . . . 5083 1 262 . 1 1 33 33 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . . 5083 1 263 . 1 1 33 33 ARG HB2 H 1 1.77 0.01 . 1 . . . . . . . . . 5083 1 264 . 1 1 33 33 ARG HB3 H 1 1.40 0.01 . 1 . . . . . . . . . 5083 1 265 . 1 1 33 33 ARG HG2 H 1 1.69 0.01 . 1 . . . . . . . . . 5083 1 266 . 1 1 33 33 ARG HG3 H 1 1.69 0.01 . 1 . . . . . . . . . 5083 1 267 . 1 1 33 33 ARG HD2 H 1 3.06 0.01 . 2 . . . . . . . . . 5083 1 268 . 1 1 33 33 ARG HD3 H 1 2.79 0.01 . 2 . . . . . . . . . 5083 1 269 . 1 1 33 33 ARG HE H 1 7.53 0.01 . 1 . . . . . . . . . 5083 1 270 . 1 1 33 33 ARG N N 15 120.4 0.15 . 1 . . . . . . . . . 5083 1 271 . 1 1 33 33 ARG NE N 15 82.4 0.15 . 1 . . . . . . . . . 5083 1 272 . 1 1 34 34 LYS H H 1 8.10 0.01 . 1 . . . . . . . . . 5083 1 273 . 1 1 34 34 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . . 5083 1 274 . 1 1 34 34 LYS HB2 H 1 1.91 0.01 . 1 . . . . . . . . . 5083 1 275 . 1 1 34 34 LYS HB3 H 1 1.86 0.01 . 1 . . . . . . . . . 5083 1 276 . 1 1 34 34 LYS HG2 H 1 1.59 0.01 . 2 . . . . . . . . . 5083 1 277 . 1 1 34 34 LYS HG3 H 1 1.39 0.01 . 2 . . . . . . . . . 5083 1 278 . 1 1 34 34 LYS HD2 H 1 1.65 0.01 . 1 . . . . . . . . . 5083 1 279 . 1 1 34 34 LYS HD3 H 1 1.65 0.01 . 1 . . . . . . . . . 5083 1 280 . 1 1 34 34 LYS HE2 H 1 2.99 0.01 . 1 . . . . . . . . . 5083 1 281 . 1 1 34 34 LYS HE3 H 1 2.99 0.01 . 1 . . . . . . . . . 5083 1 282 . 1 1 34 34 LYS N N 15 119.5 0.15 . 1 . . . . . . . . . 5083 1 283 . 1 1 35 35 MET H H 1 7.38 0.01 . 1 . . . . . . . . . 5083 1 284 . 1 1 35 35 MET HA H 1 4.07 0.01 . 1 . . . . . . . . . 5083 1 285 . 1 1 35 35 MET HB2 H 1 2.07 0.01 . 1 . . . . . . . . . 5083 1 286 . 1 1 35 35 MET HB3 H 1 2.26 0.01 . 1 . . . . . . . . . 5083 1 287 . 1 1 35 35 MET HG2 H 1 2.70 0.01 . 2 . . . . . . . . . 5083 1 288 . 1 1 35 35 MET HG3 H 1 2.43 0.01 . 2 . . . . . . . . . 5083 1 289 . 1 1 35 35 MET HE1 H 1 2.03 0.01 . 1 . . . . . . . . . 5083 1 290 . 1 1 35 35 MET HE2 H 1 2.03 0.01 . 1 . . . . . . . . . 5083 1 291 . 1 1 35 35 MET HE3 H 1 2.03 0.01 . 1 . . . . . . . . . 5083 1 292 . 1 1 35 35 MET N N 15 117.3 0.15 . 1 . . . . . . . . . 5083 1 293 . 1 1 36 36 GLY H H 1 9.21 0.01 . 1 . . . . . . . . . 5083 1 294 . 1 1 36 36 GLY HA2 H 1 3.76 0.01 . 1 . . . . . . . . . 5083 1 295 . 1 1 36 36 GLY HA3 H 1 3.62 0.01 . 1 . . . . . . . . . 5083 1 296 . 1 1 36 36 GLY N N 15 107.6 0.15 . 1 . . . . . . . . . 5083 1 297 . 1 1 37 37 ALA H H 1 8.14 0.01 . 1 . . . . . . . . . 5083 1 298 . 1 1 37 37 ALA HA H 1 4.37 0.01 . 1 . . . . . . . . . 5083 1 299 . 1 1 37 37 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . . 5083 1 300 . 1 1 37 37 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . . 5083 1 301 . 1 1 37 37 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . . 5083 1 302 . 1 1 37 37 ALA N N 15 121.8 0.15 . 1 . . . . . . . . . 5083 1 303 . 1 1 38 38 MET H H 1 7.33 0.01 . 1 . . . . . . . . . 5083 1 304 . 1 1 38 38 MET HA H 1 4.51 0.01 . 1 . . . . . . . . . 5083 1 305 . 1 1 38 38 MET HB2 H 1 2.10 0.01 . 1 . . . . . . . . . 5083 1 306 . 1 1 38 38 MET HB3 H 1 2.10 0.01 . 1 . . . . . . . . . 5083 1 307 . 1 1 38 38 MET HG2 H 1 2.65 0.01 . 1 . . . . . . . . . 5083 1 308 . 1 1 38 38 MET HG3 H 1 2.71 0.01 . 1 . . . . . . . . . 5083 1 309 . 1 1 38 38 MET HE1 H 1 1.99 0.01 . 9 . . . . . . . . . 5083 1 310 . 1 1 38 38 MET HE2 H 1 1.99 0.01 . 9 . . . . . . . . . 5083 1 311 . 1 1 38 38 MET HE3 H 1 1.99 0.01 . 9 . . . . . . . . . 5083 1 312 . 1 1 38 38 MET N N 15 113.8 0.15 . 1 . . . . . . . . . 5083 1 313 . 1 1 39 39 ALA H H 1 7.57 0.01 . 1 . . . . . . . . . 5083 1 314 . 1 1 39 39 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . . 5083 1 315 . 1 1 39 39 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . . 5083 1 316 . 1 1 39 39 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . . 5083 1 317 . 1 1 39 39 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . . 5083 1 318 . 1 1 39 39 ALA N N 15 121.8 0.15 . 1 . . . . . . . . . 5083 1 319 . 1 1 40 40 LYS H H 1 8.93 0.01 . 1 . . . . . . . . . 5083 1 320 . 1 1 40 40 LYS HA H 1 4.76 0.01 . 1 . . . . . . . . . 5083 1 321 . 1 1 40 40 LYS HB2 H 1 1.85 0.01 . 1 . . . . . . . . . 5083 1 322 . 1 1 40 40 LYS HB3 H 1 1.85 0.01 . 1 . . . . . . . . . 5083 1 323 . 1 1 40 40 LYS HG2 H 1 1.47 0.01 . 2 . . . . . . . . . 5083 1 324 . 1 1 40 40 LYS HG3 H 1 1.27 0.01 . 2 . . . . . . . . . 5083 1 325 . 1 1 40 40 LYS HD2 H 1 1.70 0.01 . 1 . . . . . . . . . 5083 1 326 . 1 1 40 40 LYS HD3 H 1 1.70 0.01 . 1 . . . . . . . . . 5083 1 327 . 1 1 40 40 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . . 5083 1 328 . 1 1 40 40 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . . 5083 1 329 . 1 1 40 40 LYS N N 15 123.5 0.15 . 1 . . . . . . . . . 5083 1 330 . 1 1 41 41 PRO HA H 1 4.82 0.01 . 1 . . . . . . . . . 5083 1 331 . 1 1 41 41 PRO HB2 H 1 2.07 0.01 . 1 . . . . . . . . . 5083 1 332 . 1 1 41 41 PRO HB3 H 1 2.07 0.01 . 1 . . . . . . . . . 5083 1 333 . 1 1 41 41 PRO HG2 H 1 1.81 0.01 . 1 . . . . . . . . . 5083 1 334 . 1 1 41 41 PRO HG3 H 1 1.98 0.01 . 1 . . . . . . . . . 5083 1 335 . 1 1 41 41 PRO HD2 H 1 4.09 0.01 . 1 . . . . . . . . . 5083 1 336 . 1 1 41 41 PRO HD3 H 1 3.80 0.01 . 1 . . . . . . . . . 5083 1 337 . 1 1 42 42 ASP H H 1 8.43 0.01 . 1 . . . . . . . . . 5083 1 338 . 1 1 42 42 ASP HA H 1 6.08 0.01 . 1 . . . . . . . . . 5083 1 339 . 1 1 42 42 ASP HB2 H 1 2.57 0.01 . 2 . . . . . . . . . 5083 1 340 . 1 1 42 42 ASP HB3 H 1 2.49 0.01 . 2 . . . . . . . . . 5083 1 341 . 1 1 42 42 ASP N N 15 116.7 0.15 . 1 . . . . . . . . . 5083 1 342 . 1 1 43 43 CYS H H 1 9.99 0.01 . 1 . . . . . . . . . 5083 1 343 . 1 1 43 43 CYS HA H 1 5.46 0.01 . 1 . . . . . . . . . 5083 1 344 . 1 1 43 43 CYS HB2 H 1 2.52 0.01 . 2 . . . . . . . . . 5083 1 345 . 1 1 43 43 CYS HB3 H 1 2.14 0.01 . 2 . . . . . . . . . 5083 1 346 . 1 1 43 43 CYS HG H 1 1.53 0.01 . 1 . . . . . . . . . 5083 1 347 . 1 1 43 43 CYS N N 15 121.5 0.15 . 1 . . . . . . . . . 5083 1 348 . 1 1 44 44 ILE H H 1 9.80 0.01 . 1 . . . . . . . . . 5083 1 349 . 1 1 44 44 ILE HA H 1 5.27 0.01 . 1 . . . . . . . . . 5083 1 350 . 1 1 44 44 ILE HB H 1 1.74 0.01 . 1 . . . . . . . . . 5083 1 351 . 1 1 44 44 ILE HG12 H 1 1.32 0.01 . 1 . . . . . . . . . 5083 1 352 . 1 1 44 44 ILE HG13 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 353 . 1 1 44 44 ILE HG21 H 1 0.78 0.01 . 1 . . . . . . . . . 5083 1 354 . 1 1 44 44 ILE HG22 H 1 0.78 0.01 . 1 . . . . . . . . . 5083 1 355 . 1 1 44 44 ILE HG23 H 1 0.78 0.01 . 1 . . . . . . . . . 5083 1 356 . 1 1 44 44 ILE HD11 H 1 0.88 0.01 . 1 . . . . . . . . . 5083 1 357 . 1 1 44 44 ILE HD12 H 1 0.88 0.01 . 1 . . . . . . . . . 5083 1 358 . 1 1 44 44 ILE HD13 H 1 0.88 0.01 . 1 . . . . . . . . . 5083 1 359 . 1 1 44 44 ILE N N 15 129.0 0.15 . 1 . . . . . . . . . 5083 1 360 . 1 1 45 45 ILE H H 1 9.22 0.01 . 1 . . . . . . . . . 5083 1 361 . 1 1 45 45 ILE HA H 1 4.77 0.01 . 1 . . . . . . . . . 5083 1 362 . 1 1 45 45 ILE HB H 1 2.20 0.01 . 1 . . . . . . . . . 5083 1 363 . 1 1 45 45 ILE HG12 H 1 0.74 0.01 . 1 . . . . . . . . . 5083 1 364 . 1 1 45 45 ILE HG13 H 1 1.77 0.01 . 1 . . . . . . . . . 5083 1 365 . 1 1 45 45 ILE HG21 H 1 0.51 0.01 . 1 . . . . . . . . . 5083 1 366 . 1 1 45 45 ILE HG22 H 1 0.51 0.01 . 1 . . . . . . . . . 5083 1 367 . 1 1 45 45 ILE HG23 H 1 0.51 0.01 . 1 . . . . . . . . . 5083 1 368 . 1 1 45 45 ILE HD11 H 1 0.55 0.01 . 1 . . . . . . . . . 5083 1 369 . 1 1 45 45 ILE HD12 H 1 0.55 0.01 . 1 . . . . . . . . . 5083 1 370 . 1 1 45 45 ILE HD13 H 1 0.55 0.01 . 1 . . . . . . . . . 5083 1 371 . 1 1 45 45 ILE N N 15 129.5 0.15 . 1 . . . . . . . . . 5083 1 372 . 1 1 46 46 THR H H 1 8.89 0.01 . 1 . . . . . . . . . 5083 1 373 . 1 1 46 46 THR HA H 1 4.76 0.01 . 1 . . . . . . . . . 5083 1 374 . 1 1 46 46 THR HB H 1 3.91 0.01 . 1 . . . . . . . . . 5083 1 375 . 1 1 46 46 THR HG21 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 376 . 1 1 46 46 THR HG22 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 377 . 1 1 46 46 THR HG23 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 378 . 1 1 46 46 THR N N 15 123.0 0.15 . 1 . . . . . . . . . 5083 1 379 . 1 1 47 47 CYS H H 1 10.20 0.01 . 1 . . . . . . . . . 5083 1 380 . 1 1 47 47 CYS HA H 1 5.19 0.01 . 1 . . . . . . . . . 5083 1 381 . 1 1 47 47 CYS HB2 H 1 2.85 0.01 . 2 . . . . . . . . . 5083 1 382 . 1 1 47 47 CYS HB3 H 1 2.35 0.01 . 2 . . . . . . . . . 5083 1 383 . 1 1 47 47 CYS N N 15 125.8 0.15 . 1 . . . . . . . . . 5083 1 384 . 1 1 48 48 ASP H H 1 7.95 0.01 . 1 . . . . . . . . . 5083 1 385 . 1 1 48 48 ASP HA H 1 4.80 0.01 . 1 . . . . . . . . . 5083 1 386 . 1 1 48 48 ASP HB2 H 1 2.66 0.01 . 1 . . . . . . . . . 5083 1 387 . 1 1 48 48 ASP HB3 H 1 3.08 0.01 . 1 . . . . . . . . . 5083 1 388 . 1 1 48 48 ASP N N 15 126.7 0.15 . 1 . . . . . . . . . 5083 1 389 . 1 1 49 49 GLY H H 1 8.24 0.01 . 1 . . . . . . . . . 5083 1 390 . 1 1 49 49 GLY HA2 H 1 4.40 0.01 . 2 . . . . . . . . . 5083 1 391 . 1 1 49 49 GLY HA3 H 1 3.23 0.01 . 2 . . . . . . . . . 5083 1 392 . 1 1 49 49 GLY N N 15 110.1 0.15 . 1 . . . . . . . . . 5083 1 393 . 1 1 50 50 LYS H H 1 8.63 0.01 . 1 . . . . . . . . . 5083 1 394 . 1 1 50 50 LYS HA H 1 4.39 0.01 . 1 . . . . . . . . . 5083 1 395 . 1 1 50 50 LYS HB2 H 1 1.87 0.01 . 1 . . . . . . . . . 5083 1 396 . 1 1 50 50 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . . 5083 1 397 . 1 1 50 50 LYS HG2 H 1 1.45 0.01 . 2 . . . . . . . . . 5083 1 398 . 1 1 50 50 LYS HG3 H 1 1.36 0.01 . 2 . . . . . . . . . 5083 1 399 . 1 1 50 50 LYS HD2 H 1 1.69 0.01 . 1 . . . . . . . . . 5083 1 400 . 1 1 50 50 LYS HD3 H 1 1.69 0.01 . 1 . . . . . . . . . 5083 1 401 . 1 1 50 50 LYS HE2 H 1 2.97 0.01 . 1 . . . . . . . . . 5083 1 402 . 1 1 50 50 LYS HE3 H 1 2.97 0.01 . 1 . . . . . . . . . 5083 1 403 . 1 1 50 50 LYS N N 15 122.7 0.15 . 1 . . . . . . . . . 5083 1 404 . 1 1 51 51 ASN H H 1 9.54 0.01 . 1 . . . . . . . . . 5083 1 405 . 1 1 51 51 ASN HA H 1 5.14 0.01 . 1 . . . . . . . . . 5083 1 406 . 1 1 51 51 ASN HB2 H 1 2.75 0.01 . 1 . . . . . . . . . 5083 1 407 . 1 1 51 51 ASN HB3 H 1 2.68 0.01 . 1 . . . . . . . . . 5083 1 408 . 1 1 51 51 ASN HD21 H 1 8.21 0.01 . 1 . . . . . . . . . 5083 1 409 . 1 1 51 51 ASN HD22 H 1 6.84 0.01 . 1 . . . . . . . . . 5083 1 410 . 1 1 51 51 ASN N N 15 120.1 0.15 . 1 . . . . . . . . . 5083 1 411 . 1 1 51 51 ASN ND2 N 15 116.2 0.15 . 1 . . . . . . . . . 5083 1 412 . 1 1 52 52 LEU H H 1 8.95 0.01 . 1 . . . . . . . . . 5083 1 413 . 1 1 52 52 LEU HA H 1 5.12 0.01 . 1 . . . . . . . . . 5083 1 414 . 1 1 52 52 LEU HB2 H 1 1.20 0.01 . 1 . . . . . . . . . 5083 1 415 . 1 1 52 52 LEU HB3 H 1 1.86 0.01 . 1 . . . . . . . . . 5083 1 416 . 1 1 52 52 LEU HG H 1 1.42 0.01 . 1 . . . . . . . . . 5083 1 417 . 1 1 52 52 LEU HD11 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 418 . 1 1 52 52 LEU HD12 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 419 . 1 1 52 52 LEU HD13 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 420 . 1 1 52 52 LEU HD21 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 421 . 1 1 52 52 LEU HD22 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 422 . 1 1 52 52 LEU HD23 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 423 . 1 1 52 52 LEU N N 15 127.0 0.15 . 1 . . . . . . . . . 5083 1 424 . 1 1 53 53 THR H H 1 8.97 0.01 . 1 . . . . . . . . . 5083 1 425 . 1 1 53 53 THR HA H 1 5.06 0.01 . 1 . . . . . . . . . 5083 1 426 . 1 1 53 53 THR HB H 1 3.81 0.01 . 1 . . . . . . . . . 5083 1 427 . 1 1 53 53 THR HG21 H 1 0.98 0.01 . 1 . . . . . . . . . 5083 1 428 . 1 1 53 53 THR HG22 H 1 0.98 0.01 . 1 . . . . . . . . . 5083 1 429 . 1 1 53 53 THR HG23 H 1 0.98 0.01 . 1 . . . . . . . . . 5083 1 430 . 1 1 53 53 THR N N 15 122.1 0.15 . 1 . . . . . . . . . 5083 1 431 . 1 1 54 54 ILE H H 1 7.60 0.01 . 1 . . . . . . . . . 5083 1 432 . 1 1 54 54 ILE HA H 1 4.57 0.01 . 1 . . . . . . . . . 5083 1 433 . 1 1 54 54 ILE HB H 1 0.92 0.01 . 1 . . . . . . . . . 5083 1 434 . 1 1 54 54 ILE HG12 H 1 0.77 0.01 . 1 . . . . . . . . . 5083 1 435 . 1 1 54 54 ILE HG13 H 1 0.77 0.01 . 1 . . . . . . . . . 5083 1 436 . 1 1 54 54 ILE HG21 H 1 0.38 0.01 . 1 . . . . . . . . . 5083 1 437 . 1 1 54 54 ILE HG22 H 1 0.38 0.01 . 1 . . . . . . . . . 5083 1 438 . 1 1 54 54 ILE HG23 H 1 0.38 0.01 . 1 . . . . . . . . . 5083 1 439 . 1 1 54 54 ILE HD11 H 1 0.60 0.01 . 1 . . . . . . . . . 5083 1 440 . 1 1 54 54 ILE HD12 H 1 0.60 0.01 . 1 . . . . . . . . . 5083 1 441 . 1 1 54 54 ILE HD13 H 1 0.60 0.01 . 1 . . . . . . . . . 5083 1 442 . 1 1 54 54 ILE N N 15 121.8 0.15 . 1 . . . . . . . . . 5083 1 443 . 1 1 55 55 LYS H H 1 9.10 0.01 . 1 . . . . . . . . . 5083 1 444 . 1 1 55 55 LYS HA H 1 5.04 0.01 . 1 . . . . . . . . . 5083 1 445 . 1 1 55 55 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . . 5083 1 446 . 1 1 55 55 LYS HB3 H 1 1.65 0.01 . 1 . . . . . . . . . 5083 1 447 . 1 1 55 55 LYS HG2 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 448 . 1 1 55 55 LYS HG3 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 449 . 1 1 55 55 LYS HD2 H 1 1.43 0.01 . 1 . . . . . . . . . 5083 1 450 . 1 1 55 55 LYS HD3 H 1 1.43 0.01 . 1 . . . . . . . . . 5083 1 451 . 1 1 55 55 LYS HE2 H 1 2.80 0.01 . 1 . . . . . . . . . 5083 1 452 . 1 1 55 55 LYS HE3 H 1 2.80 0.01 . 1 . . . . . . . . . 5083 1 453 . 1 1 55 55 LYS N N 15 131.8 0.15 . 1 . . . . . . . . . 5083 1 454 . 1 1 56 56 THR H H 1 9.38 0.01 . 1 . . . . . . . . . 5083 1 455 . 1 1 56 56 THR HA H 1 5.12 0.01 . 1 . . . . . . . . . 5083 1 456 . 1 1 56 56 THR HB H 1 4.12 0.01 . 1 . . . . . . . . . 5083 1 457 . 1 1 56 56 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 458 . 1 1 56 56 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 459 . 1 1 56 56 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 460 . 1 1 56 56 THR N N 15 124.1 0.15 . 1 . . . . . . . . . 5083 1 461 . 1 1 57 57 GLU H H 1 9.40 0.01 . 1 . . . . . . . . . 5083 1 462 . 1 1 57 57 GLU HA H 1 5.03 0.01 . 1 . . . . . . . . . 5083 1 463 . 1 1 57 57 GLU HB2 H 1 1.81 0.01 . 1 . . . . . . . . . 5083 1 464 . 1 1 57 57 GLU HB3 H 1 2.02 0.01 . 1 . . . . . . . . . 5083 1 465 . 1 1 57 57 GLU HG2 H 1 2.10 0.01 . 1 . . . . . . . . . 5083 1 466 . 1 1 57 57 GLU HG3 H 1 2.19 0.01 . 1 . . . . . . . . . 5083 1 467 . 1 1 57 57 GLU N N 15 126.7 0.15 . 1 . . . . . . . . . 5083 1 468 . 1 1 58 58 SER H H 1 8.12 0.01 . 1 . . . . . . . . . 5083 1 469 . 1 1 58 58 SER HA H 1 4.97 0.01 . 1 . . . . . . . . . 5083 1 470 . 1 1 58 58 SER HB2 H 1 4.20 0.01 . 2 . . . . . . . . . 5083 1 471 . 1 1 58 58 SER HB3 H 1 3.74 0.01 . 2 . . . . . . . . . 5083 1 472 . 1 1 58 58 SER N N 15 118.1 0.15 . 1 . . . . . . . . . 5083 1 473 . 1 1 59 59 THR H H 1 8.38 0.01 . 1 . . . . . . . . . 5083 1 474 . 1 1 59 59 THR HA H 1 4.02 0.01 . 1 . . . . . . . . . 5083 1 475 . 1 1 59 59 THR HB H 1 4.21 0.01 . 1 . . . . . . . . . 5083 1 476 . 1 1 59 59 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . . 5083 1 477 . 1 1 59 59 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . . 5083 1 478 . 1 1 59 59 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . . 5083 1 479 . 1 1 59 59 THR N N 15 113.6 0.15 . 1 . . . . . . . . . 5083 1 480 . 1 1 60 60 LEU H H 1 7.69 0.01 . 1 . . . . . . . . . 5083 1 481 . 1 1 60 60 LEU HA H 1 4.31 0.01 . 1 . . . . . . . . . 5083 1 482 . 1 1 60 60 LEU HB2 H 1 1.57 0.01 . 1 . . . . . . . . . 5083 1 483 . 1 1 60 60 LEU HB3 H 1 1.57 0.01 . 1 . . . . . . . . . 5083 1 484 . 1 1 60 60 LEU HG H 1 1.36 0.01 . 1 . . . . . . . . . 5083 1 485 . 1 1 60 60 LEU HD11 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 486 . 1 1 60 60 LEU HD12 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 487 . 1 1 60 60 LEU HD13 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 488 . 1 1 60 60 LEU HD21 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 489 . 1 1 60 60 LEU HD22 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 490 . 1 1 60 60 LEU HD23 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 491 . 1 1 60 60 LEU N N 15 118.7 0.15 . 1 . . . . . . . . . 5083 1 492 . 1 1 61 61 LYS H H 1 7.13 0.01 . 1 . . . . . . . . . 5083 1 493 . 1 1 61 61 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . . 5083 1 494 . 1 1 61 61 LYS HB2 H 1 1.72 0.01 . 1 . . . . . . . . . 5083 1 495 . 1 1 61 61 LYS HB3 H 1 1.85 0.01 . 1 . . . . . . . . . 5083 1 496 . 1 1 61 61 LYS HG2 H 1 1.52 0.01 . 1 . . . . . . . . . 5083 1 497 . 1 1 61 61 LYS HG3 H 1 1.52 0.01 . 1 . . . . . . . . . 5083 1 498 . 1 1 61 61 LYS HD2 H 1 1.30 0.01 . 1 . . . . . . . . . 5083 1 499 . 1 1 61 61 LYS HD3 H 1 1.30 0.01 . 1 . . . . . . . . . 5083 1 500 . 1 1 61 61 LYS HE2 H 1 2.84 0.01 . 1 . . . . . . . . . 5083 1 501 . 1 1 61 61 LYS HE3 H 1 2.84 0.01 . 1 . . . . . . . . . 5083 1 502 . 1 1 61 61 LYS N N 15 117.0 0.15 . 1 . . . . . . . . . 5083 1 503 . 1 1 62 62 THR H H 1 8.74 0.01 . 1 . . . . . . . . . 5083 1 504 . 1 1 62 62 THR HA H 1 5.39 0.01 . 1 . . . . . . . . . 5083 1 505 . 1 1 62 62 THR HB H 1 4.04 0.01 . 1 . . . . . . . . . 5083 1 506 . 1 1 62 62 THR HG21 H 1 1.26 0.01 . 1 . . . . . . . . . 5083 1 507 . 1 1 62 62 THR HG22 H 1 1.26 0.01 . 1 . . . . . . . . . 5083 1 508 . 1 1 62 62 THR HG23 H 1 1.26 0.01 . 1 . . . . . . . . . 5083 1 509 . 1 1 62 62 THR N N 15 124.1 0.15 . 1 . . . . . . . . . 5083 1 510 . 1 1 63 63 THR H H 1 8.91 0.01 . 1 . . . . . . . . . 5083 1 511 . 1 1 63 63 THR HA H 1 4.80 0.01 . 1 . . . . . . . . . 5083 1 512 . 1 1 63 63 THR HB H 1 4.25 0.01 . 1 . . . . . . . . . 5083 1 513 . 1 1 63 63 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 514 . 1 1 63 63 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 515 . 1 1 63 63 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 516 . 1 1 63 63 THR N N 15 118.7 0.15 . 1 . . . . . . . . . 5083 1 517 . 1 1 64 64 GLN H H 1 8.60 0.01 . 1 . . . . . . . . . 5083 1 518 . 1 1 64 64 GLN HA H 1 5.44 0.01 . 1 . . . . . . . . . 5083 1 519 . 1 1 64 64 GLN HB2 H 1 1.87 0.01 . 1 . . . . . . . . . 5083 1 520 . 1 1 64 64 GLN HB3 H 1 1.98 0.01 . 1 . . . . . . . . . 5083 1 521 . 1 1 64 64 GLN HG2 H 1 2.16 0.01 . 2 . . . . . . . . . 5083 1 522 . 1 1 64 64 GLN HG3 H 1 2.07 0.01 . 2 . . . . . . . . . 5083 1 523 . 1 1 64 64 GLN HE21 H 1 7.46 0.01 . 2 . . . . . . . . . 5083 1 524 . 1 1 64 64 GLN HE22 H 1 6.73 0.01 . 2 . . . . . . . . . 5083 1 525 . 1 1 64 64 GLN N N 15 118.4 0.15 . 1 . . . . . . . . . 5083 1 526 . 1 1 64 64 GLN NE2 N 15 111.7 0.15 . 1 . . . . . . . . . 5083 1 527 . 1 1 65 65 PHE H H 1 7.96 0.01 . 1 . . . . . . . . . 5083 1 528 . 1 1 65 65 PHE HA H 1 5.09 0.01 . 1 . . . . . . . . . 5083 1 529 . 1 1 65 65 PHE HB2 H 1 3.28 0.01 . 1 . . . . . . . . . 5083 1 530 . 1 1 65 65 PHE HB3 H 1 3.36 0.01 . 1 . . . . . . . . . 5083 1 531 . 1 1 65 65 PHE HD1 H 1 6.87 0.01 . 1 . . . . . . . . . 5083 1 532 . 1 1 65 65 PHE HD2 H 1 6.87 0.01 . 1 . . . . . . . . . 5083 1 533 . 1 1 65 65 PHE HE1 H 1 7.17 0.01 . 1 . . . . . . . . . 5083 1 534 . 1 1 65 65 PHE HE2 H 1 7.17 0.01 . 1 . . . . . . . . . 5083 1 535 . 1 1 65 65 PHE HZ H 1 6.87 0.01 . 1 . . . . . . . . . 5083 1 536 . 1 1 65 65 PHE N N 15 117.0 0.15 . 1 . . . . . . . . . 5083 1 537 . 1 1 66 66 SER H H 1 8.22 0.01 . 1 . . . . . . . . . 5083 1 538 . 1 1 66 66 SER HA H 1 5.57 0.01 . 1 . . . . . . . . . 5083 1 539 . 1 1 66 66 SER HB2 H 1 3.50 0.01 . 1 . . . . . . . . . 5083 1 540 . 1 1 66 66 SER HB3 H 1 3.79 0.01 . 1 . . . . . . . . . 5083 1 541 . 1 1 66 66 SER N N 15 114.7 0.15 . 1 . . . . . . . . . 5083 1 542 . 1 1 67 67 CYS H H 1 9.25 0.01 . 1 . . . . . . . . . 5083 1 543 . 1 1 67 67 CYS HA H 1 4.68 0.01 . 1 . . . . . . . . . 5083 1 544 . 1 1 67 67 CYS HB2 H 1 1.59 0.01 . 1 . . . . . . . . . 5083 1 545 . 1 1 67 67 CYS HB3 H 1 2.58 0.01 . 1 . . . . . . . . . 5083 1 546 . 1 1 67 67 CYS HG H 1 1.12 0.01 . 9 . . . . . . . . . 5083 1 547 . 1 1 67 67 CYS N N 15 116.7 0.15 . 1 . . . . . . . . . 5083 1 548 . 1 1 68 68 THR H H 1 9.10 0.01 . 1 . . . . . . . . . 5083 1 549 . 1 1 68 68 THR HA H 1 4.93 0.01 . 1 . . . . . . . . . 5083 1 550 . 1 1 68 68 THR HB H 1 3.83 0.01 . 1 . . . . . . . . . 5083 1 551 . 1 1 68 68 THR HG21 H 1 1.24 0.01 . 1 . . . . . . . . . 5083 1 552 . 1 1 68 68 THR HG22 H 1 1.24 0.01 . 1 . . . . . . . . . 5083 1 553 . 1 1 68 68 THR HG23 H 1 1.24 0.01 . 1 . . . . . . . . . 5083 1 554 . 1 1 68 68 THR N N 15 118.1 0.15 . 1 . . . . . . . . . 5083 1 555 . 1 1 69 69 LEU H H 1 9.12 0.01 . 1 . . . . . . . . . 5083 1 556 . 1 1 69 69 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . . 5083 1 557 . 1 1 69 69 LEU HB2 H 1 1.63 0.01 . 1 . . . . . . . . . 5083 1 558 . 1 1 69 69 LEU HB3 H 1 1.82 0.01 . 1 . . . . . . . . . 5083 1 559 . 1 1 69 69 LEU HG H 1 1.20 0.01 . 1 . . . . . . . . . 5083 1 560 . 1 1 69 69 LEU HD11 H 1 0.68 0.01 . 1 . . . . . . . . . 5083 1 561 . 1 1 69 69 LEU HD12 H 1 0.68 0.01 . 1 . . . . . . . . . 5083 1 562 . 1 1 69 69 LEU HD13 H 1 0.68 0.01 . 1 . . . . . . . . . 5083 1 563 . 1 1 69 69 LEU HD21 H 1 0.80 0.01 . 1 . . . . . . . . . 5083 1 564 . 1 1 69 69 LEU HD22 H 1 0.80 0.01 . 1 . . . . . . . . . 5083 1 565 . 1 1 69 69 LEU HD23 H 1 0.80 0.01 . 1 . . . . . . . . . 5083 1 566 . 1 1 69 69 LEU N N 15 127.8 0.15 . 1 . . . . . . . . . 5083 1 567 . 1 1 70 70 GLY H H 1 9.10 0.01 . 1 . . . . . . . . . 5083 1 568 . 1 1 70 70 GLY HA2 H 1 4.27 0.01 . 2 . . . . . . . . . 5083 1 569 . 1 1 70 70 GLY HA3 H 1 3.67 0.01 . 2 . . . . . . . . . 5083 1 570 . 1 1 70 70 GLY N N 15 109.8 0.15 . 1 . . . . . . . . . 5083 1 571 . 1 1 71 71 GLU H H 1 7.83 0.01 . 1 . . . . . . . . . 5083 1 572 . 1 1 71 71 GLU HA H 1 4.80 0.01 . 1 . . . . . . . . . 5083 1 573 . 1 1 71 71 GLU HB2 H 1 2.02 0.01 . 2 . . . . . . . . . 5083 1 574 . 1 1 71 71 GLU HB3 H 1 1.87 0.01 . 2 . . . . . . . . . 5083 1 575 . 1 1 71 71 GLU HG2 H 1 2.19 0.01 . 1 . . . . . . . . . 5083 1 576 . 1 1 71 71 GLU HG3 H 1 2.06 0.01 . 1 . . . . . . . . . 5083 1 577 . 1 1 71 71 GLU N N 15 120.1 0.15 . 1 . . . . . . . . . 5083 1 578 . 1 1 72 72 LYS H H 1 8.96 0.01 . 1 . . . . . . . . . 5083 1 579 . 1 1 72 72 LYS HA H 1 4.99 0.01 . 1 . . . . . . . . . 5083 1 580 . 1 1 72 72 LYS HB2 H 1 1.76 0.01 . 1 . . . . . . . . . 5083 1 581 . 1 1 72 72 LYS HB3 H 1 1.76 0.01 . 1 . . . . . . . . . 5083 1 582 . 1 1 72 72 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . . 5083 1 583 . 1 1 72 72 LYS HG3 H 1 1.41 0.01 . 1 . . . . . . . . . 5083 1 584 . 1 1 72 72 LYS HD2 H 1 1.65 0.01 . 1 . . . . . . . . . 5083 1 585 . 1 1 72 72 LYS HD3 H 1 1.65 0.01 . 1 . . . . . . . . . 5083 1 586 . 1 1 72 72 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . . 5083 1 587 . 1 1 72 72 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . . 5083 1 588 . 1 1 72 72 LYS N N 15 130.1 0.15 . 1 . . . . . . . . . 5083 1 589 . 1 1 73 73 PHE H H 1 9.43 0.01 . 1 . . . . . . . . . 5083 1 590 . 1 1 73 73 PHE HA H 1 5.08 0.01 . 1 . . . . . . . . . 5083 1 591 . 1 1 73 73 PHE HB2 H 1 3.31 0.01 . 2 . . . . . . . . . 5083 1 592 . 1 1 73 73 PHE HB3 H 1 3.12 0.01 . 2 . . . . . . . . . 5083 1 593 . 1 1 73 73 PHE HD1 H 1 7.37 0.01 . 1 . . . . . . . . . 5083 1 594 . 1 1 73 73 PHE HD2 H 1 7.37 0.01 . 1 . . . . . . . . . 5083 1 595 . 1 1 73 73 PHE HE1 H 1 6.98 0.01 . 1 . . . . . . . . . 5083 1 596 . 1 1 73 73 PHE HE2 H 1 6.98 0.01 . 1 . . . . . . . . . 5083 1 597 . 1 1 73 73 PHE HZ H 1 6.31 0.01 . 1 . . . . . . . . . 5083 1 598 . 1 1 73 73 PHE N N 15 123.0 0.15 . 1 . . . . . . . . . 5083 1 599 . 1 1 74 74 GLU H H 1 8.53 0.01 . 1 . . . . . . . . . 5083 1 600 . 1 1 74 74 GLU HA H 1 5.07 0.01 . 1 . . . . . . . . . 5083 1 601 . 1 1 74 74 GLU HB2 H 1 2.09 0.01 . 1 . . . . . . . . . 5083 1 602 . 1 1 74 74 GLU HB3 H 1 2.09 0.01 . 1 . . . . . . . . . 5083 1 603 . 1 1 74 74 GLU HG2 H 1 1.93 0.01 . 1 . . . . . . . . . 5083 1 604 . 1 1 74 74 GLU HG3 H 1 1.93 0.01 . 1 . . . . . . . . . 5083 1 605 . 1 1 74 74 GLU N N 15 119.5 0.15 . 1 . . . . . . . . . 5083 1 606 . 1 1 75 75 GLU H H 1 8.96 0.01 . 1 . . . . . . . . . 5083 1 607 . 1 1 75 75 GLU HA H 1 4.51 0.01 . 1 . . . . . . . . . 5083 1 608 . 1 1 75 75 GLU HB2 H 1 1.95 0.01 . 1 . . . . . . . . . 5083 1 609 . 1 1 75 75 GLU HB3 H 1 1.95 0.01 . 1 . . . . . . . . . 5083 1 610 . 1 1 75 75 GLU HG2 H 1 1.16 0.01 . 1 . . . . . . . . . 5083 1 611 . 1 1 75 75 GLU HG3 H 1 1.52 0.01 . 1 . . . . . . . . . 5083 1 612 . 1 1 75 75 GLU N N 15 133.8 0.15 . 1 . . . . . . . . . 5083 1 613 . 1 1 76 76 THR H H 1 8.59 0.01 . 1 . . . . . . . . . 5083 1 614 . 1 1 76 76 THR HA H 1 5.23 0.01 . 1 . . . . . . . . . 5083 1 615 . 1 1 76 76 THR HB H 1 4.10 0.01 . 1 . . . . . . . . . 5083 1 616 . 1 1 76 76 THR HG21 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 617 . 1 1 76 76 THR HG22 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 618 . 1 1 76 76 THR HG23 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 619 . 1 1 76 76 THR N N 15 121.5 0.15 . 1 . . . . . . . . . 5083 1 620 . 1 1 77 77 THR H H 1 9.10 0.01 . 1 . . . . . . . . . 5083 1 621 . 1 1 77 77 THR HA H 1 4.49 0.01 . 1 . . . . . . . . . 5083 1 622 . 1 1 77 77 THR HB H 1 4.30 0.01 . 1 . . . . . . . . . 5083 1 623 . 1 1 77 77 THR HG1 H 1 5.84 0.01 . 1 . . . . . . . . . 5083 1 624 . 1 1 77 77 THR HG21 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 625 . 1 1 77 77 THR HG22 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 626 . 1 1 77 77 THR HG23 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 627 . 1 1 77 77 THR N N 15 120.1 0.15 . 1 . . . . . . . . . 5083 1 628 . 1 1 78 78 ALA H H 1 9.56 0.01 . 1 . . . . . . . . . 5083 1 629 . 1 1 78 78 ALA HA H 1 3.97 0.01 . 1 . . . . . . . . . 5083 1 630 . 1 1 78 78 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . . 5083 1 631 . 1 1 78 78 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . . 5083 1 632 . 1 1 78 78 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . . 5083 1 633 . 1 1 78 78 ALA N N 15 124.1 0.15 . 1 . . . . . . . . . 5083 1 634 . 1 1 79 79 ASP H H 1 9.28 0.01 . 1 . . . . . . . . . 5083 1 635 . 1 1 79 79 ASP HA H 1 4.31 0.01 . 1 . . . . . . . . . 5083 1 636 . 1 1 79 79 ASP HB2 H 1 2.25 0.01 . 1 . . . . . . . . . 5083 1 637 . 1 1 79 79 ASP HB3 H 1 2.67 0.01 . 1 . . . . . . . . . 5083 1 638 . 1 1 79 79 ASP N N 15 108.1 0.15 . 1 . . . . . . . . . 5083 1 639 . 1 1 80 80 GLY H H 1 7.80 0.01 . 1 . . . . . . . . . 5083 1 640 . 1 1 80 80 GLY HA2 H 1 3.44 0.01 . 1 . . . . . . . . . 5083 1 641 . 1 1 80 80 GLY HA3 H 1 4.10 0.01 . 1 . . . . . . . . . 5083 1 642 . 1 1 80 80 GLY N N 15 108.1 0.15 . 1 . . . . . . . . . 5083 1 643 . 1 1 81 81 ARG H H 1 7.18 0.01 . 1 . . . . . . . . . 5083 1 644 . 1 1 81 81 ARG HA H 1 4.00 0.01 . 1 . . . . . . . . . 5083 1 645 . 1 1 81 81 ARG HB2 H 1 1.46 0.01 . 2 . . . . . . . . . 5083 1 646 . 1 1 81 81 ARG HB3 H 1 0.57 0.01 . 2 . . . . . . . . . 5083 1 647 . 1 1 81 81 ARG HG2 H 1 0.93 0.01 . 1 . . . . . . . . . 5083 1 648 . 1 1 81 81 ARG HG3 H 1 1.11 0.01 . 1 . . . . . . . . . 5083 1 649 . 1 1 81 81 ARG HD2 H 1 0.38 0.01 . 1 . . . . . . . . . 5083 1 650 . 1 1 81 81 ARG HD3 H 1 2.63 0.01 . 1 . . . . . . . . . 5083 1 651 . 1 1 81 81 ARG HE H 1 9.30 0.01 . 1 . . . . . . . . . 5083 1 652 . 1 1 81 81 ARG HH11 H 1 7.37 0.01 . 1 . . . . . . . . . 5083 1 653 . 1 1 81 81 ARG HH12 H 1 7.37 0.01 . 1 . . . . . . . . . 5083 1 654 . 1 1 81 81 ARG N N 15 118.7 0.15 . 1 . . . . . . . . . 5083 1 655 . 1 1 81 81 ARG NE N 15 90.5 0.15 . 1 . . . . . . . . . 5083 1 656 . 1 1 81 81 ARG NH1 N 15 73.2 0.15 . 1 . . . . . . . . . 5083 1 657 . 1 1 82 82 LYS H H 1 7.98 0.01 . 1 . . . . . . . . . 5083 1 658 . 1 1 82 82 LYS HA H 1 5.35 0.01 . 1 . . . . . . . . . 5083 1 659 . 1 1 82 82 LYS HB2 H 1 1.67 0.01 . 1 . . . . . . . . . 5083 1 660 . 1 1 82 82 LYS HB3 H 1 1.56 0.01 . 1 . . . . . . . . . 5083 1 661 . 1 1 82 82 LYS HG2 H 1 1.31 0.01 . 1 . . . . . . . . . 5083 1 662 . 1 1 82 82 LYS HG3 H 1 1.37 0.01 . 1 . . . . . . . . . 5083 1 663 . 1 1 82 82 LYS HD2 H 1 1.58 0.01 . 1 . . . . . . . . . 5083 1 664 . 1 1 82 82 LYS HD3 H 1 1.58 0.01 . 1 . . . . . . . . . 5083 1 665 . 1 1 82 82 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . . 5083 1 666 . 1 1 82 82 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . . 5083 1 667 . 1 1 82 82 LYS N N 15 121.0 0.15 . 1 . . . . . . . . . 5083 1 668 . 1 1 83 83 THR H H 1 9.14 0.01 . 1 . . . . . . . . . 5083 1 669 . 1 1 83 83 THR HA H 1 4.87 0.01 . 1 . . . . . . . . . 5083 1 670 . 1 1 83 83 THR HB H 1 3.97 0.01 . 1 . . . . . . . . . 5083 1 671 . 1 1 83 83 THR HG21 H 1 0.33 0.01 . 1 . . . . . . . . . 5083 1 672 . 1 1 83 83 THR HG22 H 1 0.33 0.01 . 1 . . . . . . . . . 5083 1 673 . 1 1 83 83 THR HG23 H 1 0.33 0.01 . 1 . . . . . . . . . 5083 1 674 . 1 1 83 83 THR N N 15 115.0 0.15 . 1 . . . . . . . . . 5083 1 675 . 1 1 84 84 GLN H H 1 8.98 0.01 . 1 . . . . . . . . . 5083 1 676 . 1 1 84 84 GLN HA H 1 4.76 0.01 . 1 . . . . . . . . . 5083 1 677 . 1 1 84 84 GLN HB2 H 1 1.93 0.01 . 1 . . . . . . . . . 5083 1 678 . 1 1 84 84 GLN HB3 H 1 2.11 0.01 . 1 . . . . . . . . . 5083 1 679 . 1 1 84 84 GLN HG2 H 1 2.13 0.01 . 1 . . . . . . . . . 5083 1 680 . 1 1 84 84 GLN HG3 H 1 2.38 0.01 . 1 . . . . . . . . . 5083 1 681 . 1 1 84 84 GLN HE21 H 1 7.62 0.01 . 2 . . . . . . . . . 5083 1 682 . 1 1 84 84 GLN HE22 H 1 6.87 0.01 . 2 . . . . . . . . . 5083 1 683 . 1 1 84 84 GLN N N 15 119.5 0.15 . 1 . . . . . . . . . 5083 1 684 . 1 1 84 84 GLN NE2 N 15 112.7 0.15 . 1 . . . . . . . . . 5083 1 685 . 1 1 85 85 THR H H 1 9.25 0.01 . 1 . . . . . . . . . 5083 1 686 . 1 1 85 85 THR HA H 1 5.63 0.01 . 1 . . . . . . . . . 5083 1 687 . 1 1 85 85 THR HB H 1 2.32 0.01 . 1 . . . . . . . . . 5083 1 688 . 1 1 85 85 THR HG21 H 1 0.87 0.01 . 1 . . . . . . . . . 5083 1 689 . 1 1 85 85 THR HG22 H 1 0.87 0.01 . 1 . . . . . . . . . 5083 1 690 . 1 1 85 85 THR HG23 H 1 0.87 0.01 . 1 . . . . . . . . . 5083 1 691 . 1 1 85 85 THR N N 15 127.2 0.15 . 1 . . . . . . . . . 5083 1 692 . 1 1 86 86 VAL H H 1 8.36 0.01 . 1 . . . . . . . . . 5083 1 693 . 1 1 86 86 VAL HA H 1 4.48 0.01 . 1 . . . . . . . . . 5083 1 694 . 1 1 86 86 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . . 5083 1 695 . 1 1 86 86 VAL HG11 H 1 0.93 0.01 . 1 . . . . . . . . . 5083 1 696 . 1 1 86 86 VAL HG12 H 1 0.93 0.01 . 1 . . . . . . . . . 5083 1 697 . 1 1 86 86 VAL HG13 H 1 0.93 0.01 . 1 . . . . . . . . . 5083 1 698 . 1 1 86 86 VAL HG21 H 1 0.93 0.01 . 1 . . . . . . . . . 5083 1 699 . 1 1 86 86 VAL HG22 H 1 0.93 0.01 . 1 . . . . . . . . . 5083 1 700 . 1 1 86 86 VAL HG23 H 1 0.93 0.01 . 1 . . . . . . . . . 5083 1 701 . 1 1 86 86 VAL N N 15 121.0 0.15 . 1 . . . . . . . . . 5083 1 702 . 1 1 87 87 CYS H H 1 9.83 0.01 . 1 . . . . . . . . . 5083 1 703 . 1 1 87 87 CYS HA H 1 6.02 0.01 . 1 . . . . . . . . . 5083 1 704 . 1 1 87 87 CYS HB2 H 1 2.50 0.01 . 1 . . . . . . . . . 5083 1 705 . 1 1 87 87 CYS HB3 H 1 2.94 0.01 . 1 . . . . . . . . . 5083 1 706 . 1 1 87 87 CYS HG H 1 1.87 0.01 . 1 . . . . . . . . . 5083 1 707 . 1 1 87 87 CYS N N 15 126.1 0.15 . 1 . . . . . . . . . 5083 1 708 . 1 1 88 88 ASN H H 1 9.02 0.01 . 1 . . . . . . . . . 5083 1 709 . 1 1 88 88 ASN HA H 1 5.02 0.01 . 1 . . . . . . . . . 5083 1 710 . 1 1 88 88 ASN HB2 H 1 2.58 0.01 . 1 . . . . . . . . . 5083 1 711 . 1 1 88 88 ASN HB3 H 1 2.54 0.01 . 1 . . . . . . . . . 5083 1 712 . 1 1 88 88 ASN HD21 H 1 7.72 0.01 . 1 . . . . . . . . . 5083 1 713 . 1 1 88 88 ASN HD22 H 1 6.92 0.01 . 1 . . . . . . . . . 5083 1 714 . 1 1 88 88 ASN N N 15 120.4 0.15 . 1 . . . . . . . . . 5083 1 715 . 1 1 88 88 ASN ND2 N 15 114.1 0.15 . 1 . . . . . . . . . 5083 1 716 . 1 1 89 89 PHE H H 1 9.37 0.01 . 1 . . . . . . . . . 5083 1 717 . 1 1 89 89 PHE HA H 1 5.57 0.01 . 1 . . . . . . . . . 5083 1 718 . 1 1 89 89 PHE HB2 H 1 2.50 0.01 . 1 . . . . . . . . . 5083 1 719 . 1 1 89 89 PHE HB3 H 1 3.27 0.01 . 1 . . . . . . . . . 5083 1 720 . 1 1 89 89 PHE HD1 H 1 6.98 0.01 . 1 . . . . . . . . . 5083 1 721 . 1 1 89 89 PHE HD2 H 1 6.98 0.01 . 1 . . . . . . . . . 5083 1 722 . 1 1 89 89 PHE HE1 H 1 7.05 0.01 . 1 . . . . . . . . . 5083 1 723 . 1 1 89 89 PHE HE2 H 1 7.05 0.01 . 1 . . . . . . . . . 5083 1 724 . 1 1 89 89 PHE HZ H 1 6.76 0.01 . 1 . . . . . . . . . 5083 1 725 . 1 1 89 89 PHE N N 15 125.2 0.15 . 1 . . . . . . . . . 5083 1 726 . 1 1 90 90 THR H H 1 8.69 0.01 . 1 . . . . . . . . . 5083 1 727 . 1 1 90 90 THR HA H 1 4.40 0.01 . 1 . . . . . . . . . 5083 1 728 . 1 1 90 90 THR HB H 1 3.74 0.01 . 1 . . . . . . . . . 5083 1 729 . 1 1 90 90 THR HG21 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 730 . 1 1 90 90 THR HG22 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 731 . 1 1 90 90 THR HG23 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 732 . 1 1 90 90 THR N N 15 123.5 0.15 . 1 . . . . . . . . . 5083 1 733 . 1 1 91 91 ASP H H 1 9.15 0.01 . 1 . . . . . . . . . 5083 1 734 . 1 1 91 91 ASP HA H 1 4.17 0.01 . 1 . . . . . . . . . 5083 1 735 . 1 1 91 91 ASP HB2 H 1 2.40 0.01 . 1 . . . . . . . . . 5083 1 736 . 1 1 91 91 ASP HB3 H 1 2.82 0.01 . 1 . . . . . . . . . 5083 1 737 . 1 1 91 91 ASP N N 15 127.8 0.15 . 1 . . . . . . . . . 5083 1 738 . 1 1 92 92 GLY H H 1 7.85 0.01 . 1 . . . . . . . . . 5083 1 739 . 1 1 92 92 GLY HA2 H 1 3.27 0.01 . 1 . . . . . . . . . 5083 1 740 . 1 1 92 92 GLY HA3 H 1 3.92 0.01 . 1 . . . . . . . . . 5083 1 741 . 1 1 92 92 GLY N N 15 101.9 0.15 . 1 . . . . . . . . . 5083 1 742 . 1 1 93 93 ALA H H 1 7.15 0.01 . 1 . . . . . . . . . 5083 1 743 . 1 1 93 93 ALA HA H 1 4.62 0.01 . 1 . . . . . . . . . 5083 1 744 . 1 1 93 93 ALA HB1 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 745 . 1 1 93 93 ALA HB2 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 746 . 1 1 93 93 ALA HB3 H 1 1.07 0.01 . 1 . . . . . . . . . 5083 1 747 . 1 1 93 93 ALA N N 15 121.8 0.15 . 1 . . . . . . . . . 5083 1 748 . 1 1 94 94 LEU H H 1 8.90 0.01 . 1 . . . . . . . . . 5083 1 749 . 1 1 94 94 LEU HA H 1 5.02 0.01 . 1 . . . . . . . . . 5083 1 750 . 1 1 94 94 LEU HB2 H 1 1.50 0.01 . 1 . . . . . . . . . 5083 1 751 . 1 1 94 94 LEU HB3 H 1 1.94 0.01 . 1 . . . . . . . . . 5083 1 752 . 1 1 94 94 LEU HG H 1 1.41 0.01 . 1 . . . . . . . . . 5083 1 753 . 1 1 94 94 LEU HD11 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 754 . 1 1 94 94 LEU HD12 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 755 . 1 1 94 94 LEU HD13 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 756 . 1 1 94 94 LEU HD21 H 1 0.73 0.01 . 1 . . . . . . . . . 5083 1 757 . 1 1 94 94 LEU HD22 H 1 0.73 0.01 . 1 . . . . . . . . . 5083 1 758 . 1 1 94 94 LEU HD23 H 1 0.73 0.01 . 1 . . . . . . . . . 5083 1 759 . 1 1 94 94 LEU N N 15 120.4 0.15 . 1 . . . . . . . . . 5083 1 760 . 1 1 95 95 VAL H H 1 9.91 0.01 . 1 . . . . . . . . . 5083 1 761 . 1 1 95 95 VAL HA H 1 4.31 0.01 . 1 . . . . . . . . . 5083 1 762 . 1 1 95 95 VAL HB H 1 2.08 0.01 . 1 . . . . . . . . . 5083 1 763 . 1 1 95 95 VAL HG11 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 764 . 1 1 95 95 VAL HG12 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 765 . 1 1 95 95 VAL HG13 H 1 0.84 0.01 . 1 . . . . . . . . . 5083 1 766 . 1 1 95 95 VAL HG21 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 767 . 1 1 95 95 VAL HG22 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 768 . 1 1 95 95 VAL HG23 H 1 0.89 0.01 . 1 . . . . . . . . . 5083 1 769 . 1 1 95 95 VAL N N 15 133.8 0.15 . 1 . . . . . . . . . 5083 1 770 . 1 1 96 96 GLN H H 1 8.95 0.01 . 1 . . . . . . . . . 5083 1 771 . 1 1 96 96 GLN HA H 1 5.12 0.01 . 1 . . . . . . . . . 5083 1 772 . 1 1 96 96 GLN HB2 H 1 2.49 0.01 . 1 . . . . . . . . . 5083 1 773 . 1 1 96 96 GLN HB3 H 1 2.49 0.01 . 1 . . . . . . . . . 5083 1 774 . 1 1 96 96 GLN HG2 H 1 2.14 0.01 . 1 . . . . . . . . . 5083 1 775 . 1 1 96 96 GLN HG3 H 1 1.73 0.01 . 1 . . . . . . . . . 5083 1 776 . 1 1 96 96 GLN HE21 H 1 6.75 0.01 . 2 . . . . . . . . . 5083 1 777 . 1 1 96 96 GLN HE22 H 1 6.05 0.01 . 2 . . . . . . . . . 5083 1 778 . 1 1 96 96 GLN N N 15 129.8 0.15 . 1 . . . . . . . . . 5083 1 779 . 1 1 96 96 GLN NE2 N 15 113.7 0.15 . 1 . . . . . . . . . 5083 1 780 . 1 1 97 97 HIS H H 1 9.20 0.01 . 1 . . . . . . . . . 5083 1 781 . 1 1 97 97 HIS HA H 1 5.38 0.01 . 1 . . . . . . . . . 5083 1 782 . 1 1 97 97 HIS HB2 H 1 3.04 0.01 . 1 . . . . . . . . . 5083 1 783 . 1 1 97 97 HIS HB3 H 1 3.32 0.01 . 1 . . . . . . . . . 5083 1 784 . 1 1 97 97 HIS HD2 H 1 7.37 0.01 . 1 . . . . . . . . . 5083 1 785 . 1 1 97 97 HIS HE1 H 1 8.58 0.01 . 1 . . . . . . . . . 5083 1 786 . 1 1 97 97 HIS N N 15 127.0 0.15 . 1 . . . . . . . . . 5083 1 787 . 1 1 98 98 GLN H H 1 9.03 0.01 . 1 . . . . . . . . . 5083 1 788 . 1 1 98 98 GLN HA H 1 4.93 0.01 . 1 . . . . . . . . . 5083 1 789 . 1 1 98 98 GLN HB2 H 1 1.53 0.01 . 1 . . . . . . . . . 5083 1 790 . 1 1 98 98 GLN HB3 H 1 1.81 0.01 . 1 . . . . . . . . . 5083 1 791 . 1 1 98 98 GLN HG2 H 1 2.28 0.01 . 1 . . . . . . . . . 5083 1 792 . 1 1 98 98 GLN HG3 H 1 2.45 0.01 . 1 . . . . . . . . . 5083 1 793 . 1 1 98 98 GLN HE21 H 1 7.79 0.01 . 1 . . . . . . . . . 5083 1 794 . 1 1 98 98 GLN HE22 H 1 6.28 0.01 . 1 . . . . . . . . . 5083 1 795 . 1 1 98 98 GLN N N 15 124.7 0.15 . 1 . . . . . . . . . 5083 1 796 . 1 1 98 98 GLN NE2 N 15 114.7 0.15 . 1 . . . . . . . . . 5083 1 797 . 1 1 99 99 GLU H H 1 8.80 0.01 . 1 . . . . . . . . . 5083 1 798 . 1 1 99 99 GLU HA H 1 5.35 0.01 . 1 . . . . . . . . . 5083 1 799 . 1 1 99 99 GLU HB2 H 1 2.01 0.01 . 1 . . . . . . . . . 5083 1 800 . 1 1 99 99 GLU HB3 H 1 2.12 0.01 . 1 . . . . . . . . . 5083 1 801 . 1 1 99 99 GLU HG2 H 1 2.20 0.01 . 1 . . . . . . . . . 5083 1 802 . 1 1 99 99 GLU HG3 H 1 2.15 0.01 . 1 . . . . . . . . . 5083 1 803 . 1 1 99 99 GLU N N 15 118.7 0.15 . 1 . . . . . . . . . 5083 1 804 . 1 1 100 100 TRP H H 1 8.24 0.01 . 1 . . . . . . . . . 5083 1 805 . 1 1 100 100 TRP HA H 1 4.85 0.01 . 1 . . . . . . . . . 5083 1 806 . 1 1 100 100 TRP HB2 H 1 3.48 0.01 . 1 . . . . . . . . . 5083 1 807 . 1 1 100 100 TRP HB3 H 1 3.09 0.01 . 1 . . . . . . . . . 5083 1 808 . 1 1 100 100 TRP HD1 H 1 7.13 0.01 . 1 . . . . . . . . . 5083 1 809 . 1 1 100 100 TRP HE1 H 1 10.26 0.01 . 1 . . . . . . . . . 5083 1 810 . 1 1 100 100 TRP HE3 H 1 6.93 0.01 . 1 . . . . . . . . . 5083 1 811 . 1 1 100 100 TRP HZ2 H 1 7.20 0.01 . 1 . . . . . . . . . 5083 1 812 . 1 1 100 100 TRP HZ3 H 1 6.58 0.01 . 1 . . . . . . . . . 5083 1 813 . 1 1 100 100 TRP HH2 H 1 7.01 0.01 . 1 . . . . . . . . . 5083 1 814 . 1 1 100 100 TRP N N 15 126.7 0.15 . 1 . . . . . . . . . 5083 1 815 . 1 1 100 100 TRP NE1 N 15 129.5 0.15 . 1 . . . . . . . . . 5083 1 816 . 1 1 101 101 ASP H H 1 9.15 0.01 . 1 . . . . . . . . . 5083 1 817 . 1 1 101 101 ASP HA H 1 4.22 0.01 . 1 . . . . . . . . . 5083 1 818 . 1 1 101 101 ASP HB2 H 1 2.38 0.01 . 1 . . . . . . . . . 5083 1 819 . 1 1 101 101 ASP HB3 H 1 2.81 0.01 . 1 . . . . . . . . . 5083 1 820 . 1 1 101 101 ASP N N 15 121.8 0.15 . 1 . . . . . . . . . 5083 1 821 . 1 1 102 102 GLY H H 1 8.42 0.01 . 1 . . . . . . . . . 5083 1 822 . 1 1 102 102 GLY HA2 H 1 3.92 0.01 . 1 . . . . . . . . . 5083 1 823 . 1 1 102 102 GLY HA3 H 1 3.53 0.01 . 1 . . . . . . . . . 5083 1 824 . 1 1 102 102 GLY N N 15 104.1 0.15 . 1 . . . . . . . . . 5083 1 825 . 1 1 103 103 LYS H H 1 8.31 0.01 . 1 . . . . . . . . . 5083 1 826 . 1 1 103 103 LYS HA H 1 4.20 0.01 . 1 . . . . . . . . . 5083 1 827 . 1 1 103 103 LYS HB2 H 1 0.11 0.01 . 1 . . . . . . . . . 5083 1 828 . 1 1 103 103 LYS HB3 H 1 0.11 0.01 . 1 . . . . . . . . . 5083 1 829 . 1 1 103 103 LYS HG2 H 1 1.05 0.01 . 1 . . . . . . . . . 5083 1 830 . 1 1 103 103 LYS HG3 H 1 0.86 0.01 . 1 . . . . . . . . . 5083 1 831 . 1 1 103 103 LYS HD2 H 1 1.43 0.01 . 2 . . . . . . . . . 5083 1 832 . 1 1 103 103 LYS HD3 H 1 1.18 0.01 . 2 . . . . . . . . . 5083 1 833 . 1 1 103 103 LYS HE2 H 1 2.84 0.01 . 2 . . . . . . . . . 5083 1 834 . 1 1 103 103 LYS HE3 H 1 2.78 0.01 . 2 . . . . . . . . . 5083 1 835 . 1 1 103 103 LYS N N 15 122.4 0.15 . 1 . . . . . . . . . 5083 1 836 . 1 1 104 104 GLU H H 1 7.99 0.01 . 1 . . . . . . . . . 5083 1 837 . 1 1 104 104 GLU HA H 1 5.48 0.01 . 1 . . . . . . . . . 5083 1 838 . 1 1 104 104 GLU HB2 H 1 1.85 0.01 . 1 . . . . . . . . . 5083 1 839 . 1 1 104 104 GLU HB3 H 1 2.01 0.01 . 1 . . . . . . . . . 5083 1 840 . 1 1 104 104 GLU HG2 H 1 2.11 0.01 . 2 . . . . . . . . . 5083 1 841 . 1 1 104 104 GLU HG3 H 1 2.08 0.01 . 2 . . . . . . . . . 5083 1 842 . 1 1 104 104 GLU N N 15 115.0 0.15 . 1 . . . . . . . . . 5083 1 843 . 1 1 105 105 SER H H 1 8.71 0.01 . 1 . . . . . . . . . 5083 1 844 . 1 1 105 105 SER HA H 1 5.18 0.01 . 1 . . . . . . . . . 5083 1 845 . 1 1 105 105 SER HB2 H 1 4.40 0.01 . 1 . . . . . . . . . 5083 1 846 . 1 1 105 105 SER HB3 H 1 3.85 0.01 . 1 . . . . . . . . . 5083 1 847 . 1 1 105 105 SER HG H 1 5.39 0.01 . 1 . . . . . . . . . 5083 1 848 . 1 1 105 105 SER N N 15 112.4 0.15 . 1 . . . . . . . . . 5083 1 849 . 1 1 106 106 THR H H 1 8.08 0.01 . 1 . . . . . . . . . 5083 1 850 . 1 1 106 106 THR HA H 1 5.50 0.01 . 1 . . . . . . . . . 5083 1 851 . 1 1 106 106 THR HB H 1 3.89 0.01 . 1 . . . . . . . . . 5083 1 852 . 1 1 106 106 THR HG21 H 1 1.15 0.01 . 1 . . . . . . . . . 5083 1 853 . 1 1 106 106 THR HG22 H 1 1.15 0.01 . 1 . . . . . . . . . 5083 1 854 . 1 1 106 106 THR HG23 H 1 1.15 0.01 . 1 . . . . . . . . . 5083 1 855 . 1 1 106 106 THR N N 15 120.7 0.15 . 1 . . . . . . . . . 5083 1 856 . 1 1 107 107 ILE H H 1 9.36 0.01 . 1 . . . . . . . . . 5083 1 857 . 1 1 107 107 ILE HA H 1 5.00 0.01 . 1 . . . . . . . . . 5083 1 858 . 1 1 107 107 ILE HB H 1 1.75 0.01 . 1 . . . . . . . . . 5083 1 859 . 1 1 107 107 ILE HG12 H 1 1.43 0.01 . 1 . . . . . . . . . 5083 1 860 . 1 1 107 107 ILE HG13 H 1 1.43 0.01 . 1 . . . . . . . . . 5083 1 861 . 1 1 107 107 ILE HG21 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 862 . 1 1 107 107 ILE HG22 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 863 . 1 1 107 107 ILE HG23 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 864 . 1 1 107 107 ILE HD11 H 1 0.75 0.01 . 1 . . . . . . . . . 5083 1 865 . 1 1 107 107 ILE HD12 H 1 0.75 0.01 . 1 . . . . . . . . . 5083 1 866 . 1 1 107 107 ILE HD13 H 1 0.75 0.01 . 1 . . . . . . . . . 5083 1 867 . 1 1 107 107 ILE N N 15 127.2 0.15 . 1 . . . . . . . . . 5083 1 868 . 1 1 108 108 THR H H 1 9.66 0.01 . 1 . . . . . . . . . 5083 1 869 . 1 1 108 108 THR HA H 1 5.17 0.01 . 1 . . . . . . . . . 5083 1 870 . 1 1 108 108 THR HB H 1 3.97 0.01 . 1 . . . . . . . . . 5083 1 871 . 1 1 108 108 THR HG21 H 1 1.09 0.01 . 1 . . . . . . . . . 5083 1 872 . 1 1 108 108 THR HG22 H 1 1.09 0.01 . 1 . . . . . . . . . 5083 1 873 . 1 1 108 108 THR HG23 H 1 1.09 0.01 . 1 . . . . . . . . . 5083 1 874 . 1 1 108 108 THR N N 15 127.8 0.15 . 1 . . . . . . . . . 5083 1 875 . 1 1 109 109 ARG H H 1 9.07 0.01 . 1 . . . . . . . . . 5083 1 876 . 1 1 109 109 ARG HA H 1 5.26 0.01 . 1 . . . . . . . . . 5083 1 877 . 1 1 109 109 ARG HB2 H 1 1.27 0.01 . 1 . . . . . . . . . 5083 1 878 . 1 1 109 109 ARG HB3 H 1 1.53 0.01 . 1 . . . . . . . . . 5083 1 879 . 1 1 109 109 ARG HG2 H 1 1.85 0.01 . 9 . . . . . . . . . 5083 1 880 . 1 1 109 109 ARG HG3 H 1 1.76 0.01 . 9 . . . . . . . . . 5083 1 881 . 1 1 109 109 ARG HD2 H 1 2.52 0.01 . 9 . . . . . . . . . 5083 1 882 . 1 1 109 109 ARG HD3 H 1 2.72 0.01 . 9 . . . . . . . . . 5083 1 883 . 1 1 109 109 ARG HE H 1 8.33 0.01 . 9 . . . . . . . . . 5083 1 884 . 1 1 109 109 ARG HH11 H 1 6.70 0.01 . 9 . . . . . . . . . 5083 1 885 . 1 1 109 109 ARG HH12 H 1 6.70 0.01 . 9 . . . . . . . . . 5083 1 886 . 1 1 109 109 ARG N N 15 124.7 0.15 . 1 . . . . . . . . . 5083 1 887 . 1 1 109 109 ARG NE N 15 84.3 0.15 . 9 . . . . . . . . . 5083 1 888 . 1 1 109 109 ARG NH1 N 15 70.2 0.15 . 9 . . . . . . . . . 5083 1 889 . 1 1 110 110 LYS H H 1 8.71 0.01 . 1 . . . . . . . . . 5083 1 890 . 1 1 110 110 LYS HA H 1 4.80 0.01 . 1 . . . . . . . . . 5083 1 891 . 1 1 110 110 LYS HB2 H 1 1.38 0.01 . 1 . . . . . . . . . 5083 1 892 . 1 1 110 110 LYS HB3 H 1 1.67 0.01 . 1 . . . . . . . . . 5083 1 893 . 1 1 110 110 LYS HG2 H 1 1.08 0.01 . 1 . . . . . . . . . 5083 1 894 . 1 1 110 110 LYS HG3 H 1 1.08 0.01 . 1 . . . . . . . . . 5083 1 895 . 1 1 110 110 LYS HD2 H 1 1.48 0.01 . 1 . . . . . . . . . 5083 1 896 . 1 1 110 110 LYS HD3 H 1 1.48 0.01 . 1 . . . . . . . . . 5083 1 897 . 1 1 110 110 LYS HE2 H 1 2.68 0.01 . 1 . . . . . . . . . 5083 1 898 . 1 1 110 110 LYS HE3 H 1 2.68 0.01 . 1 . . . . . . . . . 5083 1 899 . 1 1 110 110 LYS N N 15 121.3 0.15 . 1 . . . . . . . . . 5083 1 900 . 1 1 111 111 LEU H H 1 8.59 0.01 . 1 . . . . . . . . . 5083 1 901 . 1 1 111 111 LEU HA H 1 5.11 0.01 . 1 . . . . . . . . . 5083 1 902 . 1 1 111 111 LEU HB2 H 1 1.42 0.01 . 1 . . . . . . . . . 5083 1 903 . 1 1 111 111 LEU HB3 H 1 1.52 0.01 . 1 . . . . . . . . . 5083 1 904 . 1 1 111 111 LEU HG H 1 1.42 0.01 . 1 . . . . . . . . . 5083 1 905 . 1 1 111 111 LEU HD11 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 906 . 1 1 111 111 LEU HD12 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 907 . 1 1 111 111 LEU HD13 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 908 . 1 1 111 111 LEU HD21 H 1 0.73 0.01 . 1 . . . . . . . . . 5083 1 909 . 1 1 111 111 LEU HD22 H 1 0.73 0.01 . 1 . . . . . . . . . 5083 1 910 . 1 1 111 111 LEU HD23 H 1 0.73 0.01 . 1 . . . . . . . . . 5083 1 911 . 1 1 111 111 LEU N N 15 122.1 0.15 . 1 . . . . . . . . . 5083 1 912 . 1 1 112 112 LYS H H 1 9.28 0.01 . 1 . . . . . . . . . 5083 1 913 . 1 1 112 112 LYS HA H 1 4.47 0.01 . 1 . . . . . . . . . 5083 1 914 . 1 1 112 112 LYS HB2 H 1 1.51 0.01 . 1 . . . . . . . . . 5083 1 915 . 1 1 112 112 LYS HB3 H 1 1.71 0.01 . 1 . . . . . . . . . 5083 1 916 . 1 1 112 112 LYS HG2 H 1 1.33 0.01 . 1 . . . . . . . . . 5083 1 917 . 1 1 112 112 LYS HG3 H 1 1.24 0.01 . 1 . . . . . . . . . 5083 1 918 . 1 1 112 112 LYS HD2 H 1 1.59 0.01 . 1 . . . . . . . . . 5083 1 919 . 1 1 112 112 LYS HD3 H 1 1.65 0.01 . 1 . . . . . . . . . 5083 1 920 . 1 1 112 112 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . . 5083 1 921 . 1 1 112 112 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . . 5083 1 922 . 1 1 112 112 LYS N N 15 125.8 0.15 . 1 . . . . . . . . . 5083 1 923 . 1 1 113 113 ASP H H 1 9.48 0.01 . 1 . . . . . . . . . 5083 1 924 . 1 1 113 113 ASP HA H 1 4.33 0.01 . 1 . . . . . . . . . 5083 1 925 . 1 1 113 113 ASP HB2 H 1 2.95 0.01 . 1 . . . . . . . . . 5083 1 926 . 1 1 113 113 ASP HB3 H 1 2.67 0.01 . 1 . . . . . . . . . 5083 1 927 . 1 1 113 113 ASP N N 15 128.4 0.15 . 1 . . . . . . . . . 5083 1 928 . 1 1 114 114 GLY H H 1 8.55 0.01 . 1 . . . . . . . . . 5083 1 929 . 1 1 114 114 GLY HA2 H 1 4.31 0.01 . 1 . . . . . . . . . 5083 1 930 . 1 1 114 114 GLY HA3 H 1 3.71 0.01 . 1 . . . . . . . . . 5083 1 931 . 1 1 114 114 GLY N N 15 102.7 0.15 . 1 . . . . . . . . . 5083 1 932 . 1 1 115 115 LYS H H 1 7.96 0.01 . 1 . . . . . . . . . 5083 1 933 . 1 1 115 115 LYS HA H 1 4.96 0.01 . 1 . . . . . . . . . 5083 1 934 . 1 1 115 115 LYS HB2 H 1 1.81 0.01 . 1 . . . . . . . . . 5083 1 935 . 1 1 115 115 LYS HB3 H 1 2.00 0.01 . 1 . . . . . . . . . 5083 1 936 . 1 1 115 115 LYS HG2 H 1 1.54 0.01 . 1 . . . . . . . . . 5083 1 937 . 1 1 115 115 LYS HG3 H 1 1.54 0.01 . 1 . . . . . . . . . 5083 1 938 . 1 1 115 115 LYS HD2 H 1 1.68 0.01 . 2 . . . . . . . . . 5083 1 939 . 1 1 115 115 LYS HD3 H 1 1.59 0.01 . 2 . . . . . . . . . 5083 1 940 . 1 1 115 115 LYS HE2 H 1 3.08 0.01 . 1 . . . . . . . . . 5083 1 941 . 1 1 115 115 LYS HE3 H 1 3.08 0.01 . 1 . . . . . . . . . 5083 1 942 . 1 1 115 115 LYS N N 15 121.3 0.15 . 1 . . . . . . . . . 5083 1 943 . 1 1 116 116 LEU H H 1 8.23 0.01 . 1 . . . . . . . . . 5083 1 944 . 1 1 116 116 LEU HA H 1 4.27 0.01 . 1 . . . . . . . . . 5083 1 945 . 1 1 116 116 LEU HB2 H 1 -0.85 0.01 . 1 . . . . . . . . . 5083 1 946 . 1 1 116 116 LEU HB3 H 1 1.10 0.01 . 1 . . . . . . . . . 5083 1 947 . 1 1 116 116 LEU HG H 1 0.72 0.01 . 1 . . . . . . . . . 5083 1 948 . 1 1 116 116 LEU HD11 H 1 -0.03 0.01 . 1 . . . . . . . . . 5083 1 949 . 1 1 116 116 LEU HD12 H 1 -0.03 0.01 . 1 . . . . . . . . . 5083 1 950 . 1 1 116 116 LEU HD13 H 1 -0.03 0.01 . 1 . . . . . . . . . 5083 1 951 . 1 1 116 116 LEU HD21 H 1 -0.49 0.01 . 1 . . . . . . . . . 5083 1 952 . 1 1 116 116 LEU HD22 H 1 -0.49 0.01 . 1 . . . . . . . . . 5083 1 953 . 1 1 116 116 LEU HD23 H 1 -0.49 0.01 . 1 . . . . . . . . . 5083 1 954 . 1 1 116 116 LEU N N 15 123.8 0.15 . 1 . . . . . . . . . 5083 1 955 . 1 1 117 117 VAL H H 1 9.19 0.01 . 1 . . . . . . . . . 5083 1 956 . 1 1 117 117 VAL HA H 1 4.49 0.01 . 1 . . . . . . . . . 5083 1 957 . 1 1 117 117 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . . 5083 1 958 . 1 1 117 117 VAL HG11 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 959 . 1 1 117 117 VAL HG12 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 960 . 1 1 117 117 VAL HG13 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 961 . 1 1 117 117 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . . 5083 1 962 . 1 1 117 117 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . . 5083 1 963 . 1 1 117 117 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . . 5083 1 964 . 1 1 117 117 VAL N N 15 128.7 0.15 . 1 . . . . . . . . . 5083 1 965 . 1 1 118 118 VAL H H 1 9.61 0.01 . 1 . . . . . . . . . 5083 1 966 . 1 1 118 118 VAL HA H 1 4.97 0.01 . 1 . . . . . . . . . 5083 1 967 . 1 1 118 118 VAL HB H 1 2.23 0.01 . 1 . . . . . . . . . 5083 1 968 . 1 1 118 118 VAL HG11 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 969 . 1 1 118 118 VAL HG12 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 970 . 1 1 118 118 VAL HG13 H 1 0.66 0.01 . 1 . . . . . . . . . 5083 1 971 . 1 1 118 118 VAL HG21 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 972 . 1 1 118 118 VAL HG22 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 973 . 1 1 118 118 VAL HG23 H 1 0.83 0.01 . 1 . . . . . . . . . 5083 1 974 . 1 1 118 118 VAL N N 15 130.4 0.15 . 1 . . . . . . . . . 5083 1 975 . 1 1 119 119 GLU H H 1 9.15 0.01 . 1 . . . . . . . . . 5083 1 976 . 1 1 119 119 GLU HA H 1 5.45 0.01 . 1 . . . . . . . . . 5083 1 977 . 1 1 119 119 GLU HB2 H 1 1.86 0.01 . 1 . . . . . . . . . 5083 1 978 . 1 1 119 119 GLU HB3 H 1 2.00 0.01 . 1 . . . . . . . . . 5083 1 979 . 1 1 119 119 GLU HG2 H 1 2.17 0.01 . 1 . . . . . . . . . 5083 1 980 . 1 1 119 119 GLU HG3 H 1 2.19 0.01 . 1 . . . . . . . . . 5083 1 981 . 1 1 119 119 GLU N N 15 125.8 0.15 . 1 . . . . . . . . . 5083 1 982 . 1 1 120 120 CYS H H 1 8.93 0.01 . 1 . . . . . . . . . 5083 1 983 . 1 1 120 120 CYS HA H 1 5.41 0.01 . 1 . . . . . . . . . 5083 1 984 . 1 1 120 120 CYS HB2 H 1 2.09 0.01 . 1 . . . . . . . . . 5083 1 985 . 1 1 120 120 CYS HB3 H 1 2.26 0.01 . 1 . . . . . . . . . 5083 1 986 . 1 1 120 120 CYS N N 15 123.0 0.15 . 1 . . . . . . . . . 5083 1 987 . 1 1 121 121 VAL H H 1 8.69 0.01 . 1 . . . . . . . . . 5083 1 988 . 1 1 121 121 VAL HA H 1 5.36 0.01 . 1 . . . . . . . . . 5083 1 989 . 1 1 121 121 VAL HB H 1 2.14 0.01 . 1 . . . . . . . . . 5083 1 990 . 1 1 121 121 VAL HG11 H 1 1.00 0.01 . 2 . . . . . . . . . 5083 1 991 . 1 1 121 121 VAL HG12 H 1 1.00 0.01 . 2 . . . . . . . . . 5083 1 992 . 1 1 121 121 VAL HG13 H 1 1.00 0.01 . 2 . . . . . . . . . 5083 1 993 . 1 1 121 121 VAL HG21 H 1 0.95 0.01 . 2 . . . . . . . . . 5083 1 994 . 1 1 121 121 VAL HG22 H 1 0.95 0.01 . 2 . . . . . . . . . 5083 1 995 . 1 1 121 121 VAL HG23 H 1 0.95 0.01 . 2 . . . . . . . . . 5083 1 996 . 1 1 121 121 VAL N N 15 120.7 0.15 . 1 . . . . . . . . . 5083 1 997 . 1 1 122 122 MET H H 1 9.15 0.01 . 1 . . . . . . . . . 5083 1 998 . 1 1 122 122 MET HA H 1 4.87 0.01 . 1 . . . . . . . . . 5083 1 999 . 1 1 122 122 MET HB2 H 1 1.83 0.01 . 1 . . . . . . . . . 5083 1 1000 . 1 1 122 122 MET HB3 H 1 2.04 0.01 . 1 . . . . . . . . . 5083 1 1001 . 1 1 122 122 MET HG2 H 1 2.36 0.01 . 1 . . . . . . . . . 5083 1 1002 . 1 1 122 122 MET HG3 H 1 2.91 0.01 . 1 . . . . . . . . . 5083 1 1003 . 1 1 122 122 MET HE1 H 1 2.12 0.01 . 1 . . . . . . . . . 5083 1 1004 . 1 1 122 122 MET HE2 H 1 2.12 0.01 . 1 . . . . . . . . . 5083 1 1005 . 1 1 122 122 MET HE3 H 1 2.12 0.01 . 1 . . . . . . . . . 5083 1 1006 . 1 1 122 122 MET N N 15 130.1 0.15 . 1 . . . . . . . . . 5083 1 1007 . 1 1 123 123 ASN H H 1 10.01 0.01 . 1 . . . . . . . . . 5083 1 1008 . 1 1 123 123 ASN HA H 1 4.28 0.01 . 1 . . . . . . . . . 5083 1 1009 . 1 1 123 123 ASN HB2 H 1 3.19 0.01 . 1 . . . . . . . . . 5083 1 1010 . 1 1 123 123 ASN HB3 H 1 2.93 0.01 . 1 . . . . . . . . . 5083 1 1011 . 1 1 123 123 ASN HD21 H 1 8.83 0.01 . 1 . . . . . . . . . 5083 1 1012 . 1 1 123 123 ASN HD22 H 1 6.89 0.01 . 1 . . . . . . . . . 5083 1 1013 . 1 1 123 123 ASN N N 15 127.2 0.15 . 1 . . . . . . . . . 5083 1 1014 . 1 1 123 123 ASN ND2 N 15 115.4 0.15 . 1 . . . . . . . . . 5083 1 1015 . 1 1 124 124 ASN H H 1 8.50 0.01 . 1 . . . . . . . . . 5083 1 1016 . 1 1 124 124 ASN HA H 1 4.64 0.01 . 1 . . . . . . . . . 5083 1 1017 . 1 1 124 124 ASN HB2 H 1 2.87 0.01 . 1 . . . . . . . . . 5083 1 1018 . 1 1 124 124 ASN HB3 H 1 2.99 0.01 . 1 . . . . . . . . . 5083 1 1019 . 1 1 124 124 ASN HD21 H 1 7.55 0.01 . 1 . . . . . . . . . 5083 1 1020 . 1 1 124 124 ASN HD22 H 1 6.88 0.01 . 1 . . . . . . . . . 5083 1 1021 . 1 1 124 124 ASN N N 15 115.8 0.15 . 1 . . . . . . . . . 5083 1 1022 . 1 1 124 124 ASN ND2 N 15 113.0 0.15 . 1 . . . . . . . . . 5083 1 1023 . 1 1 125 125 VAL H H 1 8.54 0.01 . 1 . . . . . . . . . 5083 1 1024 . 1 1 125 125 VAL HA H 1 4.22 0.01 . 1 . . . . . . . . . 5083 1 1025 . 1 1 125 125 VAL HB H 1 2.39 0.01 . 1 . . . . . . . . . 5083 1 1026 . 1 1 125 125 VAL HG11 H 1 0.94 0.01 . 1 . . . . . . . . . 5083 1 1027 . 1 1 125 125 VAL HG12 H 1 0.94 0.01 . 1 . . . . . . . . . 5083 1 1028 . 1 1 125 125 VAL HG13 H 1 0.94 0.01 . 1 . . . . . . . . . 5083 1 1029 . 1 1 125 125 VAL HG21 H 1 1.00 0.01 . 1 . . . . . . . . . 5083 1 1030 . 1 1 125 125 VAL HG22 H 1 1.00 0.01 . 1 . . . . . . . . . 5083 1 1031 . 1 1 125 125 VAL HG23 H 1 1.00 0.01 . 1 . . . . . . . . . 5083 1 1032 . 1 1 125 125 VAL N N 15 123.5 0.15 . 1 . . . . . . . . . 5083 1 1033 . 1 1 126 126 THR H H 1 8.16 0.01 . 1 . . . . . . . . . 5083 1 1034 . 1 1 126 126 THR HA H 1 5.59 0.01 . 1 . . . . . . . . . 5083 1 1035 . 1 1 126 126 THR HB H 1 4.15 0.01 . 1 . . . . . . . . . 5083 1 1036 . 1 1 126 126 THR HG21 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 1037 . 1 1 126 126 THR HG22 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 1038 . 1 1 126 126 THR HG23 H 1 1.13 0.01 . 1 . . . . . . . . . 5083 1 1039 . 1 1 126 126 THR N N 15 118.4 0.15 . 1 . . . . . . . . . 5083 1 1040 . 1 1 127 127 CYS H H 1 9.64 0.01 . 1 . . . . . . . . . 5083 1 1041 . 1 1 127 127 CYS HA H 1 5.56 0.01 . 1 . . . . . . . . . 5083 1 1042 . 1 1 127 127 CYS HB2 H 1 3.58 0.01 . 1 . . . . . . . . . 5083 1 1043 . 1 1 127 127 CYS HB3 H 1 2.69 0.01 . 1 . . . . . . . . . 5083 1 1044 . 1 1 127 127 CYS N N 15 120.4 0.15 . 1 . . . . . . . . . 5083 1 1045 . 1 1 128 128 THR H H 1 8.81 0.01 . 1 . . . . . . . . . 5083 1 1046 . 1 1 128 128 THR HA H 1 5.14 0.01 . 1 . . . . . . . . . 5083 1 1047 . 1 1 128 128 THR HB H 1 3.77 0.01 . 1 . . . . . . . . . 5083 1 1048 . 1 1 128 128 THR HG21 H 1 1.10 0.01 . 1 . . . . . . . . . 5083 1 1049 . 1 1 128 128 THR HG22 H 1 1.10 0.01 . 1 . . . . . . . . . 5083 1 1050 . 1 1 128 128 THR HG23 H 1 1.10 0.01 . 1 . . . . . . . . . 5083 1 1051 . 1 1 128 128 THR N N 15 117.3 0.15 . 1 . . . . . . . . . 5083 1 1052 . 1 1 129 129 ARG H H 1 10.07 0.01 . 1 . . . . . . . . . 5083 1 1053 . 1 1 129 129 ARG HA H 1 5.01 0.01 . 1 . . . . . . . . . 5083 1 1054 . 1 1 129 129 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . . 5083 1 1055 . 1 1 129 129 ARG HB3 H 1 1.54 0.01 . 2 . . . . . . . . . 5083 1 1056 . 1 1 129 129 ARG HG2 H 1 1.37 0.01 . 9 . . . . . . . . . 5083 1 1057 . 1 1 129 129 ARG HG3 H 1 1.95 0.01 . 9 . . . . . . . . . 5083 1 1058 . 1 1 129 129 ARG HD2 H 1 2.67 0.01 . 9 . . . . . . . . . 5083 1 1059 . 1 1 129 129 ARG HD3 H 1 2.53 0.01 . 9 . . . . . . . . . 5083 1 1060 . 1 1 129 129 ARG HE H 1 8.40 0.01 . 9 . . . . . . . . . 5083 1 1061 . 1 1 129 129 ARG N N 15 131.2 0.15 . 1 . . . . . . . . . 5083 1 1062 . 1 1 129 129 ARG NE N 15 85.0 0.15 . 9 . . . . . . . . . 5083 1 1063 . 1 1 130 130 ILE H H 1 8.66 0.01 . 1 . . . . . . . . . 5083 1 1064 . 1 1 130 130 ILE HA H 1 5.05 0.01 . 1 . . . . . . . . . 5083 1 1065 . 1 1 130 130 ILE HB H 1 1.67 0.01 . 1 . . . . . . . . . 5083 1 1066 . 1 1 130 130 ILE HG12 H 1 1.56 0.01 . 2 . . . . . . . . . 5083 1 1067 . 1 1 130 130 ILE HG13 H 1 1.19 0.01 . 2 . . . . . . . . . 5083 1 1068 . 1 1 130 130 ILE HG21 H 1 0.86 0.01 . 1 . . . . . . . . . 5083 1 1069 . 1 1 130 130 ILE HG22 H 1 0.86 0.01 . 1 . . . . . . . . . 5083 1 1070 . 1 1 130 130 ILE HG23 H 1 0.86 0.01 . 1 . . . . . . . . . 5083 1 1071 . 1 1 130 130 ILE HD11 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 1072 . 1 1 130 130 ILE HD12 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 1073 . 1 1 130 130 ILE HD13 H 1 0.82 0.01 . 1 . . . . . . . . . 5083 1 1074 . 1 1 130 130 ILE N N 15 122.7 0.15 . 1 . . . . . . . . . 5083 1 1075 . 1 1 131 131 TYR H H 1 9.82 0.01 . 1 . . . . . . . . . 5083 1 1076 . 1 1 131 131 TYR HA H 1 5.51 0.01 . 1 . . . . . . . . . 5083 1 1077 . 1 1 131 131 TYR HB2 H 1 3.05 0.01 . 1 . . . . . . . . . 5083 1 1078 . 1 1 131 131 TYR HB3 H 1 3.17 0.01 . 1 . . . . . . . . . 5083 1 1079 . 1 1 131 131 TYR HD1 H 1 6.87 0.01 . 1 . . . . . . . . . 5083 1 1080 . 1 1 131 131 TYR HD2 H 1 6.87 0.01 . 1 . . . . . . . . . 5083 1 1081 . 1 1 131 131 TYR HE1 H 1 6.45 0.01 . 1 . . . . . . . . . 5083 1 1082 . 1 1 131 131 TYR HE2 H 1 6.45 0.01 . 1 . . . . . . . . . 5083 1 1083 . 1 1 131 131 TYR N N 15 127.2 0.15 . 1 . . . . . . . . . 5083 1 1084 . 1 1 132 132 GLU H H 1 9.25 0.01 . 1 . . . . . . . . . 5083 1 1085 . 1 1 132 132 GLU HA H 1 5.32 0.01 . 1 . . . . . . . . . 5083 1 1086 . 1 1 132 132 GLU HB2 H 1 2.05 0.01 . 1 . . . . . . . . . 5083 1 1087 . 1 1 132 132 GLU HB3 H 1 2.05 0.01 . 1 . . . . . . . . . 5083 1 1088 . 1 1 132 132 GLU HG2 H 1 2.31 0.01 . 1 . . . . . . . . . 5083 1 1089 . 1 1 132 132 GLU HG3 H 1 2.41 0.01 . 1 . . . . . . . . . 5083 1 1090 . 1 1 132 132 GLU N N 15 119.5 0.15 . 1 . . . . . . . . . 5083 1 1091 . 1 1 133 133 LYS H H 1 9.42 0.01 . 1 . . . . . . . . . 5083 1 1092 . 1 1 133 133 LYS HA H 1 3.68 0.01 . 1 . . . . . . . . . 5083 1 1093 . 1 1 133 133 LYS HB2 H 1 1.21 0.01 . 1 . . . . . . . . . 5083 1 1094 . 1 1 133 133 LYS HB3 H 1 1.52 0.01 . 1 . . . . . . . . . 5083 1 1095 . 1 1 133 133 LYS HG2 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 1096 . 1 1 133 133 LYS HG3 H 1 0.14 0.01 . 1 . . . . . . . . . 5083 1 1097 . 1 1 133 133 LYS HD2 H 1 1.00 0.01 . 1 . . . . . . . . . 5083 1 1098 . 1 1 133 133 LYS HD3 H 1 1.08 0.01 . 1 . . . . . . . . . 5083 1 1099 . 1 1 133 133 LYS HE2 H 1 2.54 0.01 . 2 . . . . . . . . . 5083 1 1100 . 1 1 133 133 LYS HE3 H 1 2.50 0.01 . 2 . . . . . . . . . 5083 1 1101 . 1 1 133 133 LYS N N 15 127.0 0.15 . 1 . . . . . . . . . 5083 1 1102 . 1 1 134 134 VAL H H 1 8.74 0.01 . 1 . . . . . . . . . 5083 1 1103 . 1 1 134 134 VAL HA H 1 4.03 0.01 . 1 . . . . . . . . . 5083 1 1104 . 1 1 134 134 VAL HB H 1 1.70 0.01 . 1 . . . . . . . . . 5083 1 1105 . 1 1 134 134 VAL HG11 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 1106 . 1 1 134 134 VAL HG12 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 1107 . 1 1 134 134 VAL HG13 H 1 0.85 0.01 . 1 . . . . . . . . . 5083 1 1108 . 1 1 134 134 VAL HG21 H 1 0.80 0.01 . 1 . . . . . . . . . 5083 1 1109 . 1 1 134 134 VAL HG22 H 1 0.80 0.01 . 1 . . . . . . . . . 5083 1 1110 . 1 1 134 134 VAL HG23 H 1 0.80 0.01 . 1 . . . . . . . . . 5083 1 1111 . 1 1 134 134 VAL N N 15 127.5 0.15 . 1 . . . . . . . . . 5083 1 1112 . 1 1 135 135 GLU H H 1 7.92 0.01 . 1 . . . . . . . . . 5083 1 1113 . 1 1 135 135 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . . 5083 1 1114 . 1 1 135 135 GLU HB2 H 1 1.97 0.01 . 1 . . . . . . . . . 5083 1 1115 . 1 1 135 135 GLU HB3 H 1 1.81 0.01 . 1 . . . . . . . . . 5083 1 1116 . 1 1 135 135 GLU HG2 H 1 2.08 0.01 . 1 . . . . . . . . . 5083 1 1117 . 1 1 135 135 GLU HG3 H 1 2.08 0.01 . 1 . . . . . . . . . 5083 1 1118 . 1 1 135 135 GLU N N 15 129.0 0.15 . 1 . . . . . . . . . 5083 1 stop_ save_