data_16603 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16603 _Entry.Title ; Solution Structure of apo-IscU ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-10 _Entry.Accession_date 2009-11-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Jin Hae' Kim N. . . 16603 2 Anna Fuzery . K. . 16603 3 Marco Tonelli . . . 16603 4 Larry Vickery . E. . 16603 5 John Markley . L. . 16603 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16603 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'iron-sulfur cluster' . 16603 'isc system' . 16603 IscU . 16603 'scaffold protein' . 16603 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16603 RDCs 1 16603 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 457 16603 '15N chemical shifts' 111 16603 '1H chemical shifts' 753 16603 'residual dipolar couplings' 62 16603 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 . . 2013-05-01 2009-11-10 update BMRB 'update entry citation' 16603 1 . . 2012-08-29 2009-11-10 original author 'original release' 16603 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17282 apo-IscU(WT) 16603 BMRB 7432 'Previous assignment information and 15N R1, R2, and heteronuclear NOE information' 16603 PDB 1r9p 'NMR solution structure of Haemophilus influenzae Zn-bound IscU' 16603 PDB 2KQK 'BMRB Entry Tracking System' 16603 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16603 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22734684 _Citation.Full_citation . _Citation.Title 'Three-dimensional structure and determinants of stability of the iron-sulfur cluster scaffold protein IscU from Escherichia coli.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 28 _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 5557 _Citation.Page_last 5563 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Jin Hae' Kim . . . 16603 1 2 Marco Tonelli . . . 16603 1 3 Taewook Kim . . . 16603 1 4 John Markley . L. . 16603 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16603 _Assembly.ID 1 _Assembly.Name IscU _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13716 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 IscU 1 $IscU A . yes native no no . . . 16603 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IscU _Entity.Sf_category entity _Entity.Sf_framecode IscU _Entity.Entry_ID 16603 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IscU _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGAV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAEDAIKAAIAD YKSKREAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation Asp39Ala _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13716 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15967 . IscU(D39A) . . . . . 100.00 128 100.00 100.00 8.02e-87 . . . . 16603 1 2 no BMRB 16245 . IscU . . . . . 100.00 130 99.22 99.22 8.03e-86 . . . . 16603 1 3 no BMRB 17282 . IscU . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 4 no BMRB 17836 . IscU . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 5 no BMRB 17837 . IscU . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 6 no BMRB 17844 . IscU . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 7 no BMRB 18359 . IscU(D39V) . . . . . 100.00 128 99.22 99.22 3.11e-86 . . . . 16603 1 8 no BMRB 18360 . IscU(E111A) . . . . . 100.00 128 98.44 98.44 5.49e-85 . . . . 16603 1 9 no BMRB 18361 . IscU(N90A) . . . . . 100.00 128 98.44 98.44 1.03e-84 . . . . 16603 1 10 no BMRB 18362 . IscU(S107A) . . . . . 100.00 128 98.44 99.22 1.86e-85 . . . . 16603 1 11 no BMRB 18381 . IscU . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 12 no BMRB 18750 . IscU . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 13 no BMRB 18754 . IscU . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 14 no PDB 2KQK . "Solution Structure Of Apo-Iscu(D39a)" . . . . . 100.00 128 100.00 100.00 8.02e-87 . . . . 16603 1 15 no PDB 2L4X . "Solution Structure Of Apo-Iscu(Wt)" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 16 no PDB 3LVL . "Crystal Structure Of E.Coli Iscs-Iscu Complex" . . . . . 99.22 129 99.21 99.21 9.27e-85 . . . . 16603 1 17 no DBJ BAA16423 . "scaffold protein [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 18 no DBJ BAB36818 . "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 19 no DBJ BAG78339 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 20 no DBJ BAI26774 . "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 21 no DBJ BAI31803 . "scaffold protein IscU [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 22 no EMBL CAD02745 . "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 128 97.66 99.22 8.31e-85 . . . . 16603 1 23 no EMBL CAP76981 . "NifU-like protein [Escherichia coli LF82]" . . . . . 100.00 128 98.44 98.44 4.22e-85 . . . . 16603 1 24 no EMBL CAQ32902 . "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 25 no EMBL CAQ88187 . "scaffold protein [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 26 no EMBL CAQ99420 . "scaffold protein [Escherichia coli IAI1]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 27 no GB AAC75582 . "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 28 no GB AAG57643 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 29 no GB AAL21436 . "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 128 97.66 99.22 8.31e-85 . . . . 16603 1 30 no GB AAN44075 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 31 no GB AAN81505 . "NifU-like protein [Escherichia coli CFT073]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 32 no PIR AE0824 . "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 128 97.66 99.22 8.31e-85 . . . . 16603 1 33 no REF NP_311422 . "scaffold protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 34 no REF NP_417024 . "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 35 no REF NP_457073 . "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 128 97.66 99.22 8.31e-85 . . . . 16603 1 36 no REF NP_461477 . "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 128 97.66 99.22 8.31e-85 . . . . 16603 1 37 no REF NP_708368 . "scaffold protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 38 no SP P0ACD4 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 39 no SP P0ACD5 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 40 no SP P0ACD6 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 41 no SP P0ACD7 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU" . . . . . 100.00 128 99.22 99.22 7.28e-86 . . . . 16603 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Scaffolding Fe-S cluster assembly and enhancing Fe-S cluster transfer to the target apo-protein' 16603 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 . 16603 1 2 . ALA . 16603 1 3 . TYR . 16603 1 4 . SER . 16603 1 5 . GLU . 16603 1 6 . LYS . 16603 1 7 . VAL . 16603 1 8 . ILE . 16603 1 9 . ASP . 16603 1 10 . HIS . 16603 1 11 . TYR . 16603 1 12 . GLU . 16603 1 13 . ASN . 16603 1 14 . PRO . 16603 1 15 . ARG . 16603 1 16 . ASN . 16603 1 17 . VAL . 16603 1 18 . GLY . 16603 1 19 . SER . 16603 1 20 . PHE . 16603 1 21 . ASP . 16603 1 22 . ASN . 16603 1 23 . ASN . 16603 1 24 . ASP . 16603 1 25 . GLU . 16603 1 26 . ASN . 16603 1 27 . VAL . 16603 1 28 . GLY . 16603 1 29 . SER . 16603 1 30 . GLY . 16603 1 31 . MET . 16603 1 32 . VAL . 16603 1 33 . GLY . 16603 1 34 . ALA . 16603 1 35 . PRO . 16603 1 36 . ALA . 16603 1 37 . CYS . 16603 1 38 . GLY . 16603 1 39 . ALA . 16603 1 40 . VAL . 16603 1 41 . MET . 16603 1 42 . LYS . 16603 1 43 . LEU . 16603 1 44 . GLN . 16603 1 45 . ILE . 16603 1 46 . LYS . 16603 1 47 . VAL . 16603 1 48 . ASN . 16603 1 49 . ASP . 16603 1 50 . GLU . 16603 1 51 . GLY . 16603 1 52 . ILE . 16603 1 53 . ILE . 16603 1 54 . GLU . 16603 1 55 . ASP . 16603 1 56 . ALA . 16603 1 57 . ARG . 16603 1 58 . PHE . 16603 1 59 . LYS . 16603 1 60 . THR . 16603 1 61 . TYR . 16603 1 62 . GLY . 16603 1 63 . CYS . 16603 1 64 . GLY . 16603 1 65 . SER . 16603 1 66 . ALA . 16603 1 67 . ILE . 16603 1 68 . ALA . 16603 1 69 . SER . 16603 1 70 . SER . 16603 1 71 . SER . 16603 1 72 . LEU . 16603 1 73 . VAL . 16603 1 74 . THR . 16603 1 75 . GLU . 16603 1 76 . TRP . 16603 1 77 . VAL . 16603 1 78 . LYS . 16603 1 79 . GLY . 16603 1 80 . LYS . 16603 1 81 . SER . 16603 1 82 . LEU . 16603 1 83 . ASP . 16603 1 84 . GLU . 16603 1 85 . ALA . 16603 1 86 . GLN . 16603 1 87 . ALA . 16603 1 88 . ILE . 16603 1 89 . LYS . 16603 1 90 . ASN . 16603 1 91 . THR . 16603 1 92 . ASP . 16603 1 93 . ILE . 16603 1 94 . ALA . 16603 1 95 . GLU . 16603 1 96 . GLU . 16603 1 97 . LEU . 16603 1 98 . GLU . 16603 1 99 . LEU . 16603 1 100 . PRO . 16603 1 101 . PRO . 16603 1 102 . VAL . 16603 1 103 . LYS . 16603 1 104 . ILE . 16603 1 105 . HIS . 16603 1 106 . CYS . 16603 1 107 . SER . 16603 1 108 . ILE . 16603 1 109 . LEU . 16603 1 110 . ALA . 16603 1 111 . GLU . 16603 1 112 . ASP . 16603 1 113 . ALA . 16603 1 114 . ILE . 16603 1 115 . LYS . 16603 1 116 . ALA . 16603 1 117 . ALA . 16603 1 118 . ILE . 16603 1 119 . ALA . 16603 1 120 . ASP . 16603 1 121 . TYR . 16603 1 122 . LYS . 16603 1 123 . SER . 16603 1 124 . LYS . 16603 1 125 . ARG . 16603 1 126 . GLU . 16603 1 127 . ALA . 16603 1 128 . LYS . 16603 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 16603 1 . ALA 2 2 16603 1 . TYR 3 3 16603 1 . SER 4 4 16603 1 . GLU 5 5 16603 1 . LYS 6 6 16603 1 . VAL 7 7 16603 1 . ILE 8 8 16603 1 . ASP 9 9 16603 1 . HIS 10 10 16603 1 . TYR 11 11 16603 1 . GLU 12 12 16603 1 . ASN 13 13 16603 1 . PRO 14 14 16603 1 . ARG 15 15 16603 1 . ASN 16 16 16603 1 . VAL 17 17 16603 1 . GLY 18 18 16603 1 . SER 19 19 16603 1 . PHE 20 20 16603 1 . ASP 21 21 16603 1 . ASN 22 22 16603 1 . ASN 23 23 16603 1 . ASP 24 24 16603 1 . GLU 25 25 16603 1 . ASN 26 26 16603 1 . VAL 27 27 16603 1 . GLY 28 28 16603 1 . SER 29 29 16603 1 . GLY 30 30 16603 1 . MET 31 31 16603 1 . VAL 32 32 16603 1 . GLY 33 33 16603 1 . ALA 34 34 16603 1 . PRO 35 35 16603 1 . ALA 36 36 16603 1 . CYS 37 37 16603 1 . GLY 38 38 16603 1 . ALA 39 39 16603 1 . VAL 40 40 16603 1 . MET 41 41 16603 1 . LYS 42 42 16603 1 . LEU 43 43 16603 1 . GLN 44 44 16603 1 . ILE 45 45 16603 1 . LYS 46 46 16603 1 . VAL 47 47 16603 1 . ASN 48 48 16603 1 . ASP 49 49 16603 1 . GLU 50 50 16603 1 . GLY 51 51 16603 1 . ILE 52 52 16603 1 . ILE 53 53 16603 1 . GLU 54 54 16603 1 . ASP 55 55 16603 1 . ALA 56 56 16603 1 . ARG 57 57 16603 1 . PHE 58 58 16603 1 . LYS 59 59 16603 1 . THR 60 60 16603 1 . TYR 61 61 16603 1 . GLY 62 62 16603 1 . CYS 63 63 16603 1 . GLY 64 64 16603 1 . SER 65 65 16603 1 . ALA 66 66 16603 1 . ILE 67 67 16603 1 . ALA 68 68 16603 1 . SER 69 69 16603 1 . SER 70 70 16603 1 . SER 71 71 16603 1 . LEU 72 72 16603 1 . VAL 73 73 16603 1 . THR 74 74 16603 1 . GLU 75 75 16603 1 . TRP 76 76 16603 1 . VAL 77 77 16603 1 . LYS 78 78 16603 1 . GLY 79 79 16603 1 . LYS 80 80 16603 1 . SER 81 81 16603 1 . LEU 82 82 16603 1 . ASP 83 83 16603 1 . GLU 84 84 16603 1 . ALA 85 85 16603 1 . GLN 86 86 16603 1 . ALA 87 87 16603 1 . ILE 88 88 16603 1 . LYS 89 89 16603 1 . ASN 90 90 16603 1 . THR 91 91 16603 1 . ASP 92 92 16603 1 . ILE 93 93 16603 1 . ALA 94 94 16603 1 . GLU 95 95 16603 1 . GLU 96 96 16603 1 . LEU 97 97 16603 1 . GLU 98 98 16603 1 . LEU 99 99 16603 1 . PRO 100 100 16603 1 . PRO 101 101 16603 1 . VAL 102 102 16603 1 . LYS 103 103 16603 1 . ILE 104 104 16603 1 . HIS 105 105 16603 1 . CYS 106 106 16603 1 . SER 107 107 16603 1 . ILE 108 108 16603 1 . LEU 109 109 16603 1 . ALA 110 110 16603 1 . GLU 111 111 16603 1 . ASP 112 112 16603 1 . ALA 113 113 16603 1 . ILE 114 114 16603 1 . LYS 115 115 16603 1 . ALA 116 116 16603 1 . ALA 117 117 16603 1 . ILE 118 118 16603 1 . ALA 119 119 16603 1 . ASP 120 120 16603 1 . TYR 121 121 16603 1 . LYS 122 122 16603 1 . SER 123 123 16603 1 . LYS 124 124 16603 1 . ARG 125 125 16603 1 . GLU 126 126 16603 1 . ALA 127 127 16603 1 . LYS 128 128 16603 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16603 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $IscU . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . iscu . . . . 16603 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 16603 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $IscU . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pTrc99a . . . . . . 16603 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16603 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8mM IscU(D39A)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IscU [U-15N] . . 1 $IscU . . 0.8 . . mM . . . . 16603 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 16603 1 3 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 16603 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16603 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16603 1 6 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 16603 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16603 1 8 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16603 1 9 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16603 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16603 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IscU '[U-13C; U-15N]' . . 1 $IscU . . 2.0 . . mM . . . . 16603 2 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 16603 2 3 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 16603 2 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16603 2 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16603 2 6 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 16603 2 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16603 2 8 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16603 2 9 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16603 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16603 _Sample.ID 3 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details 'solution with 13mg/mL Pf1 phage' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IscU '[U-13C; U-15N]' . . 1 $IscU . . 1.3 . . mM . . . . 16603 3 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 16603 3 3 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 16603 3 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16603 3 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 16603 3 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16603 3 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16603 3 8 'Pf1 phage' 'natural abundance' . . . . . . 3.9 . . mg . . . . 16603 3 9 H2O 'natural abundance' . . . . . . 93 . . % . . . . 16603 3 10 D2O 'natural abundance' . . . . . . 7 . . % . . . . 16603 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16603 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 16603 1 pH 8.0 . pH 16603 1 pressure 1 . atm 16603 1 temperature 298 . K 16603 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16603 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16603 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16603 1 processing 16603 1 stop_ save_ save_CYANA_3.0_intel _Software.Sf_category software _Software.Sf_framecode CYANA_3.0_intel _Software.Entry_ID 16603 _Software.ID 2 _Software.Name CYANA_3.0_intel _Software.Version 3.0_intel _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16603 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16603 2 'structure solution' 16603 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16603 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16603 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16603 3 'data analysis' 16603 3 'peak picking' 16603 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 16603 _Software.ID 4 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16603 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16603 4 stop_ save_ save_Atnos-Candid _Software.Sf_category software _Software.Sf_framecode Atnos-Candid _Software.Entry_ID 16603 _Software.ID 5 _Software.Name ATHNOS-CANDID _Software.Version . _Software.Details 'Currently upgraded to Unio_08' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, T.' . . 16603 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16603 5 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16603 _Software.ID 6 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16603 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16603 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16603 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16603 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16603 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16603 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16603 1 2 spectrometer_2 Varian INOVA . 800 . . . 16603 1 3 spectrometer_3 Bruker DMX . 750 . . . 16603 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 16603 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16603 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16603 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16603 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16603 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16603 1 6 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16603 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16603 1 8 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16603 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16603 1 10 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16603 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16603 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16603 1 13 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16603 1 14 '2D 1H-15N IPAP-HSQC' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16603 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16603 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16603 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16603 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16603 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16603 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16603 1 2 '2D 1H-13C HSQC' . . . 16603 1 3 '3D CBCA(CO)NH' . . . 16603 1 4 '3D HNCACB' . . . 16603 1 5 '3D HNCO' . . . 16603 1 6 '3D HNCA' . . . 16603 1 7 '3D HBHA(CO)NH' . . . 16603 1 8 '3D H(CCO)NH' . . . 16603 1 9 '3D HCCH-TOCSY' . . . 16603 1 10 '3D C(CO)NH' . . . 16603 1 11 '3D 1H-15N NOESY' . . . 16603 1 12 '3D 1H-13C NOESY' . . . 16603 1 13 '3D HN(CO)CA' . . . 16603 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 16603 1 3 $SPARKY . . 16603 1 4 $VNMRJ . . 16603 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 GLU HA H 1 4.226 0.001 . 1 . . . . 5 GLU HA . 16603 1 2 . 1 1 5 5 GLU HG2 H 1 2.249 0.000 . 2 . . . . 5 GLU QG . 16603 1 3 . 1 1 5 5 GLU HG3 H 1 2.249 0.000 . 2 . . . . 5 GLU QG . 16603 1 4 . 1 1 5 5 GLU C C 13 176.066 0.000 . 1 . . . . 5 GLU C . 16603 1 5 . 1 1 5 5 GLU CA C 13 56.579 0.041 . 1 . . . . 5 GLU CA . 16603 1 6 . 1 1 5 5 GLU CB C 13 30.247 0.000 . 1 . . . . 5 GLU CB . 16603 1 7 . 1 1 5 5 GLU CG C 13 36.248 0.000 . 1 . . . . 5 GLU CG . 16603 1 8 . 1 1 6 6 LYS H H 1 8.246 0.005 . 1 . . . . 6 LYS H . 16603 1 9 . 1 1 6 6 LYS HA H 1 4.283 0.010 . 1 . . . . 6 LYS HA . 16603 1 10 . 1 1 6 6 LYS HB2 H 1 1.722 0.007 . 2 . . . . 6 LYS QB . 16603 1 11 . 1 1 6 6 LYS HB3 H 1 1.722 0.007 . 2 . . . . 6 LYS QB . 16603 1 12 . 1 1 6 6 LYS HG2 H 1 1.373 0.006 . 2 . . . . 6 LYS QG . 16603 1 13 . 1 1 6 6 LYS HG3 H 1 1.373 0.006 . 2 . . . . 6 LYS QG . 16603 1 14 . 1 1 6 6 LYS C C 13 176.225 0.000 . 1 . . . . 6 LYS C . 16603 1 15 . 1 1 6 6 LYS CA C 13 56.225 0.047 . 1 . . . . 6 LYS CA . 16603 1 16 . 1 1 6 6 LYS CB C 13 33.133 0.041 . 1 . . . . 6 LYS CB . 16603 1 17 . 1 1 6 6 LYS CD C 13 29.083 0.000 . 1 . . . . 6 LYS CD . 16603 1 18 . 1 1 6 6 LYS CE C 13 42.152 0.000 . 1 . . . . 6 LYS CE . 16603 1 19 . 1 1 6 6 LYS CG C 13 24.708 0.040 . 1 . . . . 6 LYS CG . 16603 1 20 . 1 1 6 6 LYS N N 15 122.323 0.044 . 1 . . . . 6 LYS N . 16603 1 21 . 1 1 7 7 VAL H H 1 8.198 0.006 . 1 . . . . 7 VAL H . 16603 1 22 . 1 1 7 7 VAL HA H 1 4.054 0.004 . 1 . . . . 7 VAL HA . 16603 1 23 . 1 1 7 7 VAL HB H 1 2.000 0.008 . 1 . . . . 7 VAL HB . 16603 1 24 . 1 1 7 7 VAL HG11 H 1 0.887 0.011 . 2 . . . . 7 VAL QQG . 16603 1 25 . 1 1 7 7 VAL HG12 H 1 0.887 0.011 . 2 . . . . 7 VAL QQG . 16603 1 26 . 1 1 7 7 VAL HG13 H 1 0.887 0.011 . 2 . . . . 7 VAL QQG . 16603 1 27 . 1 1 7 7 VAL HG21 H 1 0.887 0.011 . 2 . . . . 7 VAL QQG . 16603 1 28 . 1 1 7 7 VAL HG22 H 1 0.887 0.011 . 2 . . . . 7 VAL QQG . 16603 1 29 . 1 1 7 7 VAL HG23 H 1 0.887 0.011 . 2 . . . . 7 VAL QQG . 16603 1 30 . 1 1 7 7 VAL C C 13 175.978 0.000 . 1 . . . . 7 VAL C . 16603 1 31 . 1 1 7 7 VAL CA C 13 62.400 0.062 . 1 . . . . 7 VAL CA . 16603 1 32 . 1 1 7 7 VAL CB C 13 32.699 0.026 . 1 . . . . 7 VAL CB . 16603 1 33 . 1 1 7 7 VAL CG1 C 13 21.023 0.030 . 2 . . . . 7 VAL CG1 . 16603 1 34 . 1 1 7 7 VAL CG2 C 13 21.025 0.000 . 2 . . . . 7 VAL CG2 . 16603 1 35 . 1 1 7 7 VAL N N 15 123.007 0.054 . 1 . . . . 7 VAL N . 16603 1 36 . 1 1 8 8 ILE H H 1 8.219 0.003 . 1 . . . . 8 ILE H . 16603 1 37 . 1 1 8 8 ILE HA H 1 4.122 0.006 . 1 . . . . 8 ILE HA . 16603 1 38 . 1 1 8 8 ILE HB H 1 1.779 0.001 . 1 . . . . 8 ILE HB . 16603 1 39 . 1 1 8 8 ILE HD11 H 1 0.824 0.004 . 1 . . . . 8 ILE QD1 . 16603 1 40 . 1 1 8 8 ILE HD12 H 1 0.824 0.004 . 1 . . . . 8 ILE QD1 . 16603 1 41 . 1 1 8 8 ILE HD13 H 1 0.824 0.004 . 1 . . . . 8 ILE QD1 . 16603 1 42 . 1 1 8 8 ILE HG12 H 1 1.136 0.003 . 2 . . . . 8 ILE HG12 . 16603 1 43 . 1 1 8 8 ILE HG13 H 1 1.424 0.004 . 2 . . . . 8 ILE HG13 . 16603 1 44 . 1 1 8 8 ILE HG21 H 1 0.770 0.005 . 1 . . . . 8 ILE QG2 . 16603 1 45 . 1 1 8 8 ILE HG22 H 1 0.770 0.005 . 1 . . . . 8 ILE QG2 . 16603 1 46 . 1 1 8 8 ILE HG23 H 1 0.770 0.005 . 1 . . . . 8 ILE QG2 . 16603 1 47 . 1 1 8 8 ILE C C 13 175.546 0.000 . 1 . . . . 8 ILE C . 16603 1 48 . 1 1 8 8 ILE CA C 13 60.847 0.013 . 1 . . . . 8 ILE CA . 16603 1 49 . 1 1 8 8 ILE CB C 13 38.774 0.047 . 1 . . . . 8 ILE CB . 16603 1 50 . 1 1 8 8 ILE CD1 C 13 12.928 0.071 . 1 . . . . 8 ILE CD1 . 16603 1 51 . 1 1 8 8 ILE CG1 C 13 27.281 0.038 . 1 . . . . 8 ILE CG1 . 16603 1 52 . 1 1 8 8 ILE CG2 C 13 17.447 0.017 . 1 . . . . 8 ILE CG2 . 16603 1 53 . 1 1 8 8 ILE N N 15 125.062 0.020 . 1 . . . . 8 ILE N . 16603 1 54 . 1 1 9 9 ASP H H 1 8.287 0.004 . 1 . . . . 9 ASP H . 16603 1 55 . 1 1 9 9 ASP HA H 1 4.551 0.001 . 1 . . . . 9 ASP HA . 16603 1 56 . 1 1 9 9 ASP HB2 H 1 2.643 0.000 . 2 . . . . 9 ASP QB . 16603 1 57 . 1 1 9 9 ASP HB3 H 1 2.643 0.000 . 2 . . . . 9 ASP QB . 16603 1 58 . 1 1 9 9 ASP CA C 13 54.188 0.036 . 1 . . . . 9 ASP CA . 16603 1 59 . 1 1 9 9 ASP CB C 13 41.347 0.082 . 1 . . . . 9 ASP CB . 16603 1 60 . 1 1 9 9 ASP N N 15 124.458 0.020 . 1 . . . . 9 ASP N . 16603 1 61 . 1 1 14 14 PRO HA H 1 4.703 0.002 . 1 . . . . 14 PRO HA . 16603 1 62 . 1 1 14 14 PRO HB2 H 1 2.514 0.004 . 2 . . . . 14 PRO QB . 16603 1 63 . 1 1 14 14 PRO HB3 H 1 2.514 0.004 . 2 . . . . 14 PRO QB . 16603 1 64 . 1 1 14 14 PRO HD2 H 1 3.292 0.001 . 2 . . . . 14 PRO HD2 . 16603 1 65 . 1 1 14 14 PRO HD3 H 1 3.474 0.003 . 2 . . . . 14 PRO HD3 . 16603 1 66 . 1 1 14 14 PRO HG2 H 1 1.940 0.000 . 2 . . . . 14 PRO QG . 16603 1 67 . 1 1 14 14 PRO HG3 H 1 1.940 0.000 . 2 . . . . 14 PRO QG . 16603 1 68 . 1 1 14 14 PRO C C 13 177.302 0.000 . 1 . . . . 14 PRO C . 16603 1 69 . 1 1 14 14 PRO CA C 13 63.755 0.027 . 1 . . . . 14 PRO CA . 16603 1 70 . 1 1 14 14 PRO CD C 13 50.184 0.025 . 1 . . . . 14 PRO CD . 16603 1 71 . 1 1 15 15 ARG H H 1 9.325 0.006 . 1 . . . . 15 ARG H . 16603 1 72 . 1 1 15 15 ARG HA H 1 4.343 0.002 . 1 . . . . 15 ARG HA . 16603 1 73 . 1 1 15 15 ARG HD2 H 1 3.041 0.003 . 2 . . . . 15 ARG HD2 . 16603 1 74 . 1 1 15 15 ARG HD3 H 1 3.272 0.000 . 2 . . . . 15 ARG HD3 . 16603 1 75 . 1 1 15 15 ARG HG2 H 1 1.692 0.001 . 2 . . . . 15 ARG QG . 16603 1 76 . 1 1 15 15 ARG HG3 H 1 1.692 0.001 . 2 . . . . 15 ARG QG . 16603 1 77 . 1 1 15 15 ARG C C 13 174.840 0.000 . 1 . . . . 15 ARG C . 16603 1 78 . 1 1 15 15 ARG CA C 13 55.572 0.046 . 1 . . . . 15 ARG CA . 16603 1 79 . 1 1 15 15 ARG CD C 13 43.945 0.010 . 1 . . . . 15 ARG CD . 16603 1 80 . 1 1 15 15 ARG CG C 13 28.265 0.005 . 1 . . . . 15 ARG CG . 16603 1 81 . 1 1 15 15 ARG N N 15 123.516 0.022 . 1 . . . . 15 ARG N . 16603 1 82 . 1 1 16 16 ASN H H 1 8.289 0.004 . 1 . . . . 16 ASN H . 16603 1 83 . 1 1 16 16 ASN HA H 1 4.149 0.003 . 1 . . . . 16 ASN HA . 16603 1 84 . 1 1 16 16 ASN HB2 H 1 3.490 0.005 . 2 . . . . 16 ASN HB2 . 16603 1 85 . 1 1 16 16 ASN HB3 H 1 3.631 0.005 . 2 . . . . 16 ASN HB3 . 16603 1 86 . 1 1 16 16 ASN C C 13 174.051 0.000 . 1 . . . . 16 ASN C . 16603 1 87 . 1 1 16 16 ASN CA C 13 54.298 0.048 . 1 . . . . 16 ASN CA . 16603 1 88 . 1 1 16 16 ASN CB C 13 37.187 0.034 . 1 . . . . 16 ASN CB . 16603 1 89 . 1 1 16 16 ASN N N 15 109.607 0.066 . 1 . . . . 16 ASN N . 16603 1 90 . 1 1 17 17 VAL H H 1 7.661 0.003 . 1 . . . . 17 VAL H . 16603 1 91 . 1 1 17 17 VAL HA H 1 3.565 0.003 . 1 . . . . 17 VAL HA . 16603 1 92 . 1 1 17 17 VAL HB H 1 1.693 0.001 . 1 . . . . 17 VAL HB . 16603 1 93 . 1 1 17 17 VAL HG11 H 1 0.658 0.001 . 2 . . . . 17 VAL QG1 . 16603 1 94 . 1 1 17 17 VAL HG12 H 1 0.658 0.001 . 2 . . . . 17 VAL QG1 . 16603 1 95 . 1 1 17 17 VAL HG13 H 1 0.658 0.001 . 2 . . . . 17 VAL QG1 . 16603 1 96 . 1 1 17 17 VAL HG21 H 1 0.556 0.001 . 2 . . . . 17 VAL QG2 . 16603 1 97 . 1 1 17 17 VAL HG22 H 1 0.556 0.001 . 2 . . . . 17 VAL QG2 . 16603 1 98 . 1 1 17 17 VAL HG23 H 1 0.556 0.001 . 2 . . . . 17 VAL QG2 . 16603 1 99 . 1 1 17 17 VAL C C 13 177.748 0.000 . 1 . . . . 17 VAL C . 16603 1 100 . 1 1 17 17 VAL CA C 13 62.249 0.071 . 1 . . . . 17 VAL CA . 16603 1 101 . 1 1 17 17 VAL CB C 13 31.577 0.020 . 1 . . . . 17 VAL CB . 16603 1 102 . 1 1 17 17 VAL CG1 C 13 20.953 0.008 . 2 . . . . 17 VAL CG1 . 16603 1 103 . 1 1 17 17 VAL CG2 C 13 22.388 0.005 . 2 . . . . 17 VAL CG2 . 16603 1 104 . 1 1 17 17 VAL N N 15 118.246 0.016 . 1 . . . . 17 VAL N . 16603 1 105 . 1 1 18 18 GLY H H 1 8.568 0.005 . 1 . . . . 18 GLY H . 16603 1 106 . 1 1 18 18 GLY HA2 H 1 3.552 0.012 . 2 . . . . 18 GLY HA2 . 16603 1 107 . 1 1 18 18 GLY HA3 H 1 4.337 0.004 . 2 . . . . 18 GLY HA3 . 16603 1 108 . 1 1 18 18 GLY C C 13 170.357 0.000 . 1 . . . . 18 GLY C . 16603 1 109 . 1 1 18 18 GLY CA C 13 44.636 0.028 . 1 . . . . 18 GLY CA . 16603 1 110 . 1 1 18 18 GLY N N 15 115.075 0.046 . 1 . . . . 18 GLY N . 16603 1 111 . 1 1 19 19 SER H H 1 8.026 0.006 . 1 . . . . 19 SER H . 16603 1 112 . 1 1 19 19 SER HA H 1 4.374 0.003 . 1 . . . . 19 SER HA . 16603 1 113 . 1 1 19 19 SER HB2 H 1 3.667 0.004 . 2 . . . . 19 SER QB . 16603 1 114 . 1 1 19 19 SER HB3 H 1 3.667 0.004 . 2 . . . . 19 SER QB . 16603 1 115 . 1 1 19 19 SER C C 13 173.091 0.000 . 1 . . . . 19 SER C . 16603 1 116 . 1 1 19 19 SER CA C 13 56.902 0.032 . 1 . . . . 19 SER CA . 16603 1 117 . 1 1 19 19 SER CB C 13 65.978 0.058 . 1 . . . . 19 SER CB . 16603 1 118 . 1 1 19 19 SER N N 15 112.269 0.027 . 1 . . . . 19 SER N . 16603 1 119 . 1 1 20 20 PHE H H 1 8.850 0.004 . 1 . . . . 20 PHE H . 16603 1 120 . 1 1 20 20 PHE HA H 1 4.895 0.003 . 1 . . . . 20 PHE HA . 16603 1 121 . 1 1 20 20 PHE HB2 H 1 2.334 0.006 . 2 . . . . 20 PHE HB2 . 16603 1 122 . 1 1 20 20 PHE HB3 H 1 3.400 0.004 . 2 . . . . 20 PHE HB3 . 16603 1 123 . 1 1 20 20 PHE HD1 H 1 7.091 0.000 . 3 . . . . 20 PHE QD . 16603 1 124 . 1 1 20 20 PHE HD2 H 1 7.091 0.000 . 3 . . . . 20 PHE QD . 16603 1 125 . 1 1 20 20 PHE C C 13 177.321 0.000 . 1 . . . . 20 PHE C . 16603 1 126 . 1 1 20 20 PHE CA C 13 55.593 0.075 . 1 . . . . 20 PHE CA . 16603 1 127 . 1 1 20 20 PHE CB C 13 41.962 0.127 . 1 . . . . 20 PHE CB . 16603 1 128 . 1 1 20 20 PHE N N 15 120.563 0.013 . 1 . . . . 20 PHE N . 16603 1 129 . 1 1 21 21 ASP H H 1 8.240 0.003 . 1 . . . . 21 ASP H . 16603 1 130 . 1 1 21 21 ASP HA H 1 4.540 0.010 . 1 . . . . 21 ASP HA . 16603 1 131 . 1 1 21 21 ASP HB2 H 1 2.624 0.004 . 2 . . . . 21 ASP HB2 . 16603 1 132 . 1 1 21 21 ASP HB3 H 1 2.690 0.000 . 2 . . . . 21 ASP HB3 . 16603 1 133 . 1 1 21 21 ASP C C 13 176.735 0.000 . 1 . . . . 21 ASP C . 16603 1 134 . 1 1 21 21 ASP CA C 13 54.697 0.038 . 1 . . . . 21 ASP CA . 16603 1 135 . 1 1 21 21 ASP CB C 13 41.157 0.037 . 1 . . . . 21 ASP CB . 16603 1 136 . 1 1 21 21 ASP N N 15 120.425 0.037 . 1 . . . . 21 ASP N . 16603 1 137 . 1 1 22 22 ASN H H 1 8.246 0.006 . 1 . . . . 22 ASN H . 16603 1 138 . 1 1 22 22 ASN CA C 13 57.208 0.000 . 1 . . . . 22 ASN CA . 16603 1 139 . 1 1 22 22 ASN N N 15 121.457 0.019 . 1 . . . . 22 ASN N . 16603 1 140 . 1 1 23 23 ASN HA H 1 4.627 0.009 . 1 . . . . 23 ASN HA . 16603 1 141 . 1 1 23 23 ASN HB2 H 1 2.761 0.004 . 2 . . . . 23 ASN HB2 . 16603 1 142 . 1 1 23 23 ASN HB3 H 1 2.842 0.004 . 2 . . . . 23 ASN HB3 . 16603 1 143 . 1 1 23 23 ASN HD21 H 1 7.805 0.002 . 2 . . . . 23 ASN HD21 . 16603 1 144 . 1 1 23 23 ASN HD22 H 1 6.918 0.002 . 2 . . . . 23 ASN HD22 . 16603 1 145 . 1 1 23 23 ASN C C 13 175.354 0.000 . 1 . . . . 23 ASN C . 16603 1 146 . 1 1 23 23 ASN CA C 13 53.342 0.042 . 1 . . . . 23 ASN CA . 16603 1 147 . 1 1 23 23 ASN CB C 13 38.347 0.034 . 1 . . . . 23 ASN CB . 16603 1 148 . 1 1 23 23 ASN ND2 N 15 113.537 0.061 . 1 . . . . 23 ASN ND2 . 16603 1 149 . 1 1 24 24 ASP H H 1 7.526 0.001 . 1 . . . . 24 ASP H . 16603 1 150 . 1 1 24 24 ASP HA H 1 4.475 0.003 . 1 . . . . 24 ASP HA . 16603 1 151 . 1 1 24 24 ASP HB2 H 1 2.673 0.002 . 2 . . . . 24 ASP HB2 . 16603 1 152 . 1 1 24 24 ASP HB3 H 1 2.760 0.002 . 2 . . . . 24 ASP HB3 . 16603 1 153 . 1 1 24 24 ASP C C 13 177.678 0.000 . 1 . . . . 24 ASP C . 16603 1 154 . 1 1 24 24 ASP CA C 13 54.745 0.023 . 1 . . . . 24 ASP CA . 16603 1 155 . 1 1 24 24 ASP CB C 13 41.525 0.031 . 1 . . . . 24 ASP CB . 16603 1 156 . 1 1 24 24 ASP N N 15 122.376 0.014 . 1 . . . . 24 ASP N . 16603 1 157 . 1 1 25 25 GLU H H 1 9.039 0.002 . 1 . . . . 25 GLU H . 16603 1 158 . 1 1 25 25 GLU HA H 1 4.168 0.005 . 1 . . . . 25 GLU HA . 16603 1 159 . 1 1 25 25 GLU HB2 H 1 2.011 0.002 . 2 . . . . 25 GLU HB2 . 16603 1 160 . 1 1 25 25 GLU HB3 H 1 2.102 0.000 . 2 . . . . 25 GLU HB3 . 16603 1 161 . 1 1 25 25 GLU HG2 H 1 2.301 0.001 . 2 . . . . 25 GLU QG . 16603 1 162 . 1 1 25 25 GLU HG3 H 1 2.301 0.001 . 2 . . . . 25 GLU QG . 16603 1 163 . 1 1 25 25 GLU C C 13 175.775 0.000 . 1 . . . . 25 GLU C . 16603 1 164 . 1 1 25 25 GLU CA C 13 58.341 0.057 . 1 . . . . 25 GLU CA . 16603 1 165 . 1 1 25 25 GLU CB C 13 29.503 0.017 . 1 . . . . 25 GLU CB . 16603 1 166 . 1 1 25 25 GLU CG C 13 36.100 0.015 . 1 . . . . 25 GLU CG . 16603 1 167 . 1 1 25 25 GLU N N 15 125.133 0.025 . 1 . . . . 25 GLU N . 16603 1 168 . 1 1 26 26 ASN H H 1 8.756 0.002 . 1 . . . . 26 ASN H . 16603 1 169 . 1 1 26 26 ASN HA H 1 5.024 0.002 . 1 . . . . 26 ASN HA . 16603 1 170 . 1 1 26 26 ASN HB2 H 1 2.982 0.001 . 2 . . . . 26 ASN HB2 . 16603 1 171 . 1 1 26 26 ASN HB3 H 1 3.345 0.001 . 2 . . . . 26 ASN HB3 . 16603 1 172 . 1 1 26 26 ASN HD21 H 1 7.707 0.000 . 2 . . . . 26 ASN HD21 . 16603 1 173 . 1 1 26 26 ASN HD22 H 1 6.927 0.000 . 2 . . . . 26 ASN HD22 . 16603 1 174 . 1 1 26 26 ASN C C 13 173.003 0.000 . 1 . . . . 26 ASN C . 16603 1 175 . 1 1 26 26 ASN CA C 13 53.055 0.079 . 1 . . . . 26 ASN CA . 16603 1 176 . 1 1 26 26 ASN CB C 13 38.297 0.018 . 1 . . . . 26 ASN CB . 16603 1 177 . 1 1 26 26 ASN N N 15 115.945 0.015 . 1 . . . . 26 ASN N . 16603 1 178 . 1 1 26 26 ASN ND2 N 15 114.364 0.001 . 1 . . . . 26 ASN ND2 . 16603 1 179 . 1 1 27 27 VAL H H 1 7.378 0.002 . 1 . . . . 27 VAL H . 16603 1 180 . 1 1 27 27 VAL HA H 1 5.351 0.002 . 1 . . . . 27 VAL HA . 16603 1 181 . 1 1 27 27 VAL HB H 1 1.981 0.004 . 1 . . . . 27 VAL HB . 16603 1 182 . 1 1 27 27 VAL HG11 H 1 0.620 0.002 . 2 . . . . 27 VAL QG1 . 16603 1 183 . 1 1 27 27 VAL HG12 H 1 0.620 0.002 . 2 . . . . 27 VAL QG1 . 16603 1 184 . 1 1 27 27 VAL HG13 H 1 0.620 0.002 . 2 . . . . 27 VAL QG1 . 16603 1 185 . 1 1 27 27 VAL HG21 H 1 0.879 0.001 . 2 . . . . 27 VAL QG2 . 16603 1 186 . 1 1 27 27 VAL HG22 H 1 0.879 0.001 . 2 . . . . 27 VAL QG2 . 16603 1 187 . 1 1 27 27 VAL HG23 H 1 0.879 0.001 . 2 . . . . 27 VAL QG2 . 16603 1 188 . 1 1 27 27 VAL C C 13 176.977 0.000 . 1 . . . . 27 VAL C . 16603 1 189 . 1 1 27 27 VAL CA C 13 59.984 0.029 . 1 . . . . 27 VAL CA . 16603 1 190 . 1 1 27 27 VAL CB C 13 35.214 0.025 . 1 . . . . 27 VAL CB . 16603 1 191 . 1 1 27 27 VAL CG1 C 13 22.131 0.090 . 2 . . . . 27 VAL CG1 . 16603 1 192 . 1 1 27 27 VAL CG2 C 13 21.800 0.133 . 2 . . . . 27 VAL CG2 . 16603 1 193 . 1 1 27 27 VAL N N 15 118.992 0.021 . 1 . . . . 27 VAL N . 16603 1 194 . 1 1 28 28 GLY H H 1 8.836 0.003 . 1 . . . . 28 GLY H . 16603 1 195 . 1 1 28 28 GLY HA2 H 1 3.828 0.001 . 2 . . . . 28 GLY HA2 . 16603 1 196 . 1 1 28 28 GLY HA3 H 1 5.112 0.002 . 2 . . . . 28 GLY HA3 . 16603 1 197 . 1 1 28 28 GLY C C 13 173.088 0.000 . 1 . . . . 28 GLY C . 16603 1 198 . 1 1 28 28 GLY CA C 13 44.317 0.022 . 1 . . . . 28 GLY CA . 16603 1 199 . 1 1 28 28 GLY N N 15 112.472 0.021 . 1 . . . . 28 GLY N . 16603 1 200 . 1 1 29 29 SER H H 1 10.474 0.002 . 1 . . . . 29 SER H . 16603 1 201 . 1 1 29 29 SER HA H 1 5.440 0.003 . 1 . . . . 29 SER HA . 16603 1 202 . 1 1 29 29 SER HB2 H 1 3.733 0.001 . 2 . . . . 29 SER QB . 16603 1 203 . 1 1 29 29 SER HB3 H 1 3.733 0.001 . 2 . . . . 29 SER QB . 16603 1 204 . 1 1 29 29 SER C C 13 172.420 0.000 . 1 . . . . 29 SER C . 16603 1 205 . 1 1 29 29 SER CA C 13 57.635 0.039 . 1 . . . . 29 SER CA . 16603 1 206 . 1 1 29 29 SER CB C 13 64.738 0.056 . 1 . . . . 29 SER CB . 16603 1 207 . 1 1 29 29 SER N N 15 121.101 0.015 . 1 . . . . 29 SER N . 16603 1 208 . 1 1 30 30 GLY H H 1 9.553 0.002 . 1 . . . . 30 GLY H . 16603 1 209 . 1 1 30 30 GLY HA2 H 1 3.611 0.003 . 2 . . . . 30 GLY HA2 . 16603 1 210 . 1 1 30 30 GLY HA3 H 1 4.523 0.005 . 2 . . . . 30 GLY HA3 . 16603 1 211 . 1 1 30 30 GLY C C 13 171.218 0.000 . 1 . . . . 30 GLY C . 16603 1 212 . 1 1 30 30 GLY CA C 13 44.598 0.024 . 1 . . . . 30 GLY CA . 16603 1 213 . 1 1 30 30 GLY N N 15 112.930 0.016 . 1 . . . . 30 GLY N . 16603 1 214 . 1 1 31 31 MET H H 1 8.682 0.002 . 1 . . . . 31 MET H . 16603 1 215 . 1 1 31 31 MET HA H 1 5.585 0.001 . 1 . . . . 31 MET HA . 16603 1 216 . 1 1 31 31 MET HB2 H 1 1.840 0.000 . 2 . . . . 31 MET HB2 . 16603 1 217 . 1 1 31 31 MET HB3 H 1 2.093 0.002 . 2 . . . . 31 MET HB3 . 16603 1 218 . 1 1 31 31 MET HE1 H 1 2.049 0.000 . 1 . . . . 31 MET QE . 16603 1 219 . 1 1 31 31 MET HE2 H 1 2.049 0.000 . 1 . . . . 31 MET QE . 16603 1 220 . 1 1 31 31 MET HE3 H 1 2.049 0.000 . 1 . . . . 31 MET QE . 16603 1 221 . 1 1 31 31 MET HG2 H 1 2.351 0.002 . 2 . . . . 31 MET HG2 . 16603 1 222 . 1 1 31 31 MET HG3 H 1 2.389 0.001 . 2 . . . . 31 MET HG3 . 16603 1 223 . 1 1 31 31 MET C C 13 174.737 0.000 . 1 . . . . 31 MET C . 16603 1 224 . 1 1 31 31 MET CA C 13 55.130 0.029 . 1 . . . . 31 MET CA . 16603 1 225 . 1 1 31 31 MET CB C 13 34.835 0.017 . 1 . . . . 31 MET CB . 16603 1 226 . 1 1 31 31 MET CE C 13 17.318 0.000 . 1 . . . . 31 MET CE . 16603 1 227 . 1 1 31 31 MET CG C 13 32.129 0.023 . 1 . . . . 31 MET CG . 16603 1 228 . 1 1 31 31 MET N N 15 125.340 0.007 . 1 . . . . 31 MET N . 16603 1 229 . 1 1 32 32 VAL H H 1 8.897 0.002 . 1 . . . . 32 VAL H . 16603 1 230 . 1 1 32 32 VAL HA H 1 4.801 0.002 . 1 . . . . 32 VAL HA . 16603 1 231 . 1 1 32 32 VAL HB H 1 2.285 0.004 . 1 . . . . 32 VAL HB . 16603 1 232 . 1 1 32 32 VAL HG11 H 1 0.903 0.000 . 2 . . . . 32 VAL QG1 . 16603 1 233 . 1 1 32 32 VAL HG12 H 1 0.903 0.000 . 2 . . . . 32 VAL QG1 . 16603 1 234 . 1 1 32 32 VAL HG13 H 1 0.903 0.000 . 2 . . . . 32 VAL QG1 . 16603 1 235 . 1 1 32 32 VAL HG21 H 1 0.819 0.001 . 2 . . . . 32 VAL QG2 . 16603 1 236 . 1 1 32 32 VAL HG22 H 1 0.819 0.001 . 2 . . . . 32 VAL QG2 . 16603 1 237 . 1 1 32 32 VAL HG23 H 1 0.819 0.001 . 2 . . . . 32 VAL QG2 . 16603 1 238 . 1 1 32 32 VAL C C 13 174.431 0.000 . 1 . . . . 32 VAL C . 16603 1 239 . 1 1 32 32 VAL CA C 13 59.316 0.033 . 1 . . . . 32 VAL CA . 16603 1 240 . 1 1 32 32 VAL CB C 13 35.886 0.032 . 1 . . . . 32 VAL CB . 16603 1 241 . 1 1 32 32 VAL CG1 C 13 20.175 0.032 . 2 . . . . 32 VAL CG1 . 16603 1 242 . 1 1 32 32 VAL CG2 C 13 21.785 0.012 . 2 . . . . 32 VAL CG2 . 16603 1 243 . 1 1 32 32 VAL N N 15 119.104 0.024 . 1 . . . . 32 VAL N . 16603 1 244 . 1 1 33 33 GLY H H 1 8.541 0.005 . 1 . . . . 33 GLY H . 16603 1 245 . 1 1 33 33 GLY HA2 H 1 4.177 0.005 . 2 . . . . 33 GLY HA2 . 16603 1 246 . 1 1 33 33 GLY HA3 H 1 4.544 0.002 . 2 . . . . 33 GLY HA3 . 16603 1 247 . 1 1 33 33 GLY C C 13 172.824 0.000 . 1 . . . . 33 GLY C . 16603 1 248 . 1 1 33 33 GLY CA C 13 44.511 0.021 . 1 . . . . 33 GLY CA . 16603 1 249 . 1 1 33 33 GLY N N 15 108.019 0.014 . 1 . . . . 33 GLY N . 16603 1 250 . 1 1 34 34 ALA H H 1 8.108 0.005 . 1 . . . . 34 ALA H . 16603 1 251 . 1 1 34 34 ALA HA H 1 4.854 0.001 . 1 . . . . 34 ALA HA . 16603 1 252 . 1 1 34 34 ALA HB1 H 1 1.488 0.001 . 1 . . . . 34 ALA QB . 16603 1 253 . 1 1 34 34 ALA HB2 H 1 1.488 0.001 . 1 . . . . 34 ALA QB . 16603 1 254 . 1 1 34 34 ALA HB3 H 1 1.488 0.001 . 1 . . . . 34 ALA QB . 16603 1 255 . 1 1 34 34 ALA CA C 13 50.037 0.013 . 1 . . . . 34 ALA CA . 16603 1 256 . 1 1 34 34 ALA CB C 13 20.133 0.020 . 1 . . . . 34 ALA CB . 16603 1 257 . 1 1 34 34 ALA N N 15 121.470 0.033 . 1 . . . . 34 ALA N . 16603 1 258 . 1 1 35 35 PRO HA H 1 4.198 0.002 . 1 . . . . 35 PRO HA . 16603 1 259 . 1 1 35 35 PRO HB2 H 1 1.950 0.000 . 2 . . . . 35 PRO HB2 . 16603 1 260 . 1 1 35 35 PRO HB3 H 1 2.322 0.006 . 2 . . . . 35 PRO HB3 . 16603 1 261 . 1 1 35 35 PRO HD2 H 1 3.694 0.000 . 2 . . . . 35 PRO HD2 . 16603 1 262 . 1 1 35 35 PRO HD3 H 1 3.857 0.006 . 2 . . . . 35 PRO HD3 . 16603 1 263 . 1 1 35 35 PRO HG2 H 1 1.942 0.000 . 2 . . . . 35 PRO HG2 . 16603 1 264 . 1 1 35 35 PRO HG3 H 1 2.124 0.001 . 2 . . . . 35 PRO HG3 . 16603 1 265 . 1 1 35 35 PRO CA C 13 65.353 0.011 . 1 . . . . 35 PRO CA . 16603 1 266 . 1 1 35 35 PRO CB C 13 31.806 0.057 . 1 . . . . 35 PRO CB . 16603 1 267 . 1 1 35 35 PRO CD C 13 50.530 0.002 . 1 . . . . 35 PRO CD . 16603 1 268 . 1 1 35 35 PRO CG C 13 27.593 0.000 . 1 . . . . 35 PRO CG . 16603 1 269 . 1 1 36 36 ALA HA H 1 4.157 0.000 . 1 . . . . 36 ALA HA . 16603 1 270 . 1 1 36 36 ALA HB1 H 1 1.369 0.001 . 1 . . . . 36 ALA QB . 16603 1 271 . 1 1 36 36 ALA HB2 H 1 1.369 0.001 . 1 . . . . 36 ALA QB . 16603 1 272 . 1 1 36 36 ALA HB3 H 1 1.369 0.001 . 1 . . . . 36 ALA QB . 16603 1 273 . 1 1 36 36 ALA C C 13 178.529 0.000 . 1 . . . . 36 ALA C . 16603 1 274 . 1 1 36 36 ALA CA C 13 54.512 0.032 . 1 . . . . 36 ALA CA . 16603 1 275 . 1 1 36 36 ALA CB C 13 18.533 0.017 . 1 . . . . 36 ALA CB . 16603 1 276 . 1 1 37 37 CYS H H 1 7.649 0.006 . 1 . . . . 37 CYS H . 16603 1 277 . 1 1 37 37 CYS HA H 1 4.685 0.014 . 1 . . . . 37 CYS HA . 16603 1 278 . 1 1 37 37 CYS HB2 H 1 2.976 0.005 . 2 . . . . 37 CYS HB2 . 16603 1 279 . 1 1 37 37 CYS HB3 H 1 3.035 0.004 . 2 . . . . 37 CYS HB3 . 16603 1 280 . 1 1 37 37 CYS C C 13 175.161 0.000 . 1 . . . . 37 CYS C . 16603 1 281 . 1 1 37 37 CYS CA C 13 57.717 0.096 . 1 . . . . 37 CYS CA . 16603 1 282 . 1 1 37 37 CYS CB C 13 28.808 0.037 . 1 . . . . 37 CYS CB . 16603 1 283 . 1 1 37 37 CYS N N 15 111.933 0.042 . 1 . . . . 37 CYS N . 16603 1 284 . 1 1 38 38 GLY H H 1 7.907 0.004 . 1 . . . . 38 GLY H . 16603 1 285 . 1 1 38 38 GLY HA2 H 1 3.783 0.001 . 2 . . . . 38 GLY HA2 . 16603 1 286 . 1 1 38 38 GLY HA3 H 1 4.174 0.002 . 2 . . . . 38 GLY HA3 . 16603 1 287 . 1 1 38 38 GLY C C 13 173.220 0.000 . 1 . . . . 38 GLY C . 16603 1 288 . 1 1 38 38 GLY CA C 13 45.932 0.022 . 1 . . . . 38 GLY CA . 16603 1 289 . 1 1 38 38 GLY N N 15 109.190 0.028 . 1 . . . . 38 GLY N . 16603 1 290 . 1 1 39 39 ALA H H 1 7.468 0.010 . 1 . . . . 39 ALA H . 16603 1 291 . 1 1 39 39 ALA HA H 1 5.080 0.001 . 1 . . . . 39 ALA HA . 16603 1 292 . 1 1 39 39 ALA HB1 H 1 1.326 0.001 . 1 . . . . 39 ALA QB . 16603 1 293 . 1 1 39 39 ALA HB2 H 1 1.326 0.001 . 1 . . . . 39 ALA QB . 16603 1 294 . 1 1 39 39 ALA HB3 H 1 1.326 0.001 . 1 . . . . 39 ALA QB . 16603 1 295 . 1 1 39 39 ALA C C 13 175.576 0.000 . 1 . . . . 39 ALA C . 16603 1 296 . 1 1 39 39 ALA CA C 13 52.031 0.069 . 1 . . . . 39 ALA CA . 16603 1 297 . 1 1 39 39 ALA CB C 13 21.430 0.042 . 1 . . . . 39 ALA CB . 16603 1 298 . 1 1 39 39 ALA N N 15 120.469 0.051 . 1 . . . . 39 ALA N . 16603 1 299 . 1 1 40 40 VAL H H 1 8.574 0.008 . 1 . . . . 40 VAL H . 16603 1 300 . 1 1 40 40 VAL HA H 1 4.550 0.002 . 1 . . . . 40 VAL HA . 16603 1 301 . 1 1 40 40 VAL HB H 1 1.907 0.004 . 1 . . . . 40 VAL HB . 16603 1 302 . 1 1 40 40 VAL HG11 H 1 0.808 0.000 . 2 . . . . 40 VAL QG1 . 16603 1 303 . 1 1 40 40 VAL HG12 H 1 0.808 0.000 . 2 . . . . 40 VAL QG1 . 16603 1 304 . 1 1 40 40 VAL HG13 H 1 0.808 0.000 . 2 . . . . 40 VAL QG1 . 16603 1 305 . 1 1 40 40 VAL HG21 H 1 0.906 0.002 . 2 . . . . 40 VAL QG2 . 16603 1 306 . 1 1 40 40 VAL HG22 H 1 0.906 0.002 . 2 . . . . 40 VAL QG2 . 16603 1 307 . 1 1 40 40 VAL HG23 H 1 0.906 0.002 . 2 . . . . 40 VAL QG2 . 16603 1 308 . 1 1 40 40 VAL C C 13 174.692 0.000 . 1 . . . . 40 VAL C . 16603 1 309 . 1 1 40 40 VAL CA C 13 61.875 0.104 . 1 . . . . 40 VAL CA . 16603 1 310 . 1 1 40 40 VAL CB C 13 35.281 0.027 . 1 . . . . 40 VAL CB . 16603 1 311 . 1 1 40 40 VAL CG1 C 13 20.945 0.001 . 2 . . . . 40 VAL CG1 . 16603 1 312 . 1 1 40 40 VAL CG2 C 13 21.159 0.002 . 2 . . . . 40 VAL CG2 . 16603 1 313 . 1 1 40 40 VAL N N 15 120.411 0.019 . 1 . . . . 40 VAL N . 16603 1 314 . 1 1 41 41 MET H H 1 9.007 0.003 . 1 . . . . 41 MET H . 16603 1 315 . 1 1 41 41 MET HA H 1 5.077 0.002 . 1 . . . . 41 MET HA . 16603 1 316 . 1 1 41 41 MET HB2 H 1 1.667 0.002 . 2 . . . . 41 MET QB . 16603 1 317 . 1 1 41 41 MET HB3 H 1 1.667 0.002 . 2 . . . . 41 MET QB . 16603 1 318 . 1 1 41 41 MET HE1 H 1 1.909 0.000 . 1 . . . . 41 MET QE . 16603 1 319 . 1 1 41 41 MET HE2 H 1 1.909 0.000 . 1 . . . . 41 MET QE . 16603 1 320 . 1 1 41 41 MET HE3 H 1 1.909 0.000 . 1 . . . . 41 MET QE . 16603 1 321 . 1 1 41 41 MET HG2 H 1 2.213 0.001 . 2 . . . . 41 MET HG2 . 16603 1 322 . 1 1 41 41 MET HG3 H 1 2.310 0.001 . 2 . . . . 41 MET HG3 . 16603 1 323 . 1 1 41 41 MET C C 13 173.162 0.000 . 1 . . . . 41 MET C . 16603 1 324 . 1 1 41 41 MET CA C 13 55.171 0.083 . 1 . . . . 41 MET CA . 16603 1 325 . 1 1 41 41 MET CB C 13 36.136 0.078 . 1 . . . . 41 MET CB . 16603 1 326 . 1 1 41 41 MET CE C 13 17.681 0.000 . 1 . . . . 41 MET CE . 16603 1 327 . 1 1 41 41 MET CG C 13 31.777 0.024 . 1 . . . . 41 MET CG . 16603 1 328 . 1 1 41 41 MET N N 15 126.240 0.039 . 1 . . . . 41 MET N . 16603 1 329 . 1 1 42 42 LYS H H 1 8.418 0.009 . 1 . . . . 42 LYS H . 16603 1 330 . 1 1 42 42 LYS HA H 1 5.401 0.003 . 1 . . . . 42 LYS HA . 16603 1 331 . 1 1 42 42 LYS HB2 H 1 1.814 0.003 . 2 . . . . 42 LYS HB2 . 16603 1 332 . 1 1 42 42 LYS HB3 H 1 2.117 0.003 . 2 . . . . 42 LYS HB3 . 16603 1 333 . 1 1 42 42 LYS HD2 H 1 1.689 0.001 . 2 . . . . 42 LYS QD . 16603 1 334 . 1 1 42 42 LYS HD3 H 1 1.689 0.001 . 2 . . . . 42 LYS QD . 16603 1 335 . 1 1 42 42 LYS HE2 H 1 2.821 0.007 . 2 . . . . 42 LYS HE2 . 16603 1 336 . 1 1 42 42 LYS HE3 H 1 2.922 0.002 . 2 . . . . 42 LYS HE3 . 16603 1 337 . 1 1 42 42 LYS HG2 H 1 1.232 0.001 . 2 . . . . 42 LYS HG2 . 16603 1 338 . 1 1 42 42 LYS HG3 H 1 1.343 0.005 . 2 . . . . 42 LYS HG3 . 16603 1 339 . 1 1 42 42 LYS C C 13 174.329 0.000 . 1 . . . . 42 LYS C . 16603 1 340 . 1 1 42 42 LYS CA C 13 54.927 0.026 . 1 . . . . 42 LYS CA . 16603 1 341 . 1 1 42 42 LYS CB C 13 34.526 0.042 . 1 . . . . 42 LYS CB . 16603 1 342 . 1 1 42 42 LYS CD C 13 30.174 0.035 . 1 . . . . 42 LYS CD . 16603 1 343 . 1 1 42 42 LYS CE C 13 42.219 0.034 . 1 . . . . 42 LYS CE . 16603 1 344 . 1 1 42 42 LYS CG C 13 25.591 0.025 . 1 . . . . 42 LYS CG . 16603 1 345 . 1 1 42 42 LYS N N 15 125.269 0.058 . 1 . . . . 42 LYS N . 16603 1 346 . 1 1 43 43 LEU H H 1 8.992 0.003 . 1 . . . . 43 LEU H . 16603 1 347 . 1 1 43 43 LEU HA H 1 5.206 0.001 . 1 . . . . 43 LEU HA . 16603 1 348 . 1 1 43 43 LEU HB2 H 1 1.260 0.001 . 2 . . . . 43 LEU HB2 . 16603 1 349 . 1 1 43 43 LEU HB3 H 1 1.551 0.002 . 2 . . . . 43 LEU HB3 . 16603 1 350 . 1 1 43 43 LEU HD11 H 1 0.734 0.001 . 2 . . . . 43 LEU QD1 . 16603 1 351 . 1 1 43 43 LEU HD12 H 1 0.734 0.001 . 2 . . . . 43 LEU QD1 . 16603 1 352 . 1 1 43 43 LEU HD13 H 1 0.734 0.001 . 2 . . . . 43 LEU QD1 . 16603 1 353 . 1 1 43 43 LEU HD21 H 1 0.816 0.003 . 2 . . . . 43 LEU QD2 . 16603 1 354 . 1 1 43 43 LEU HD22 H 1 0.816 0.003 . 2 . . . . 43 LEU QD2 . 16603 1 355 . 1 1 43 43 LEU HD23 H 1 0.816 0.003 . 2 . . . . 43 LEU QD2 . 16603 1 356 . 1 1 43 43 LEU HG H 1 1.548 0.006 . 1 . . . . 43 LEU HG . 16603 1 357 . 1 1 43 43 LEU C C 13 175.264 0.000 . 1 . . . . 43 LEU C . 16603 1 358 . 1 1 43 43 LEU CA C 13 53.667 0.026 . 1 . . . . 43 LEU CA . 16603 1 359 . 1 1 43 43 LEU CB C 13 46.495 0.013 . 1 . . . . 43 LEU CB . 16603 1 360 . 1 1 43 43 LEU CD1 C 13 25.978 0.004 . 2 . . . . 43 LEU CD1 . 16603 1 361 . 1 1 43 43 LEU CD2 C 13 25.757 0.003 . 2 . . . . 43 LEU CD2 . 16603 1 362 . 1 1 43 43 LEU CG C 13 28.747 0.069 . 1 . . . . 43 LEU CG . 16603 1 363 . 1 1 43 43 LEU N N 15 127.109 0.021 . 1 . . . . 43 LEU N . 16603 1 364 . 1 1 44 44 GLN H H 1 9.385 0.003 . 1 . . . . 44 GLN H . 16603 1 365 . 1 1 44 44 GLN HA H 1 5.969 0.002 . 1 . . . . 44 GLN HA . 16603 1 366 . 1 1 44 44 GLN HB2 H 1 2.009 0.010 . 2 . . . . 44 GLN HB2 . 16603 1 367 . 1 1 44 44 GLN HB3 H 1 2.072 0.001 . 2 . . . . 44 GLN HB3 . 16603 1 368 . 1 1 44 44 GLN HG2 H 1 2.161 0.006 . 2 . . . . 44 GLN HG2 . 16603 1 369 . 1 1 44 44 GLN HG3 H 1 2.499 0.004 . 2 . . . . 44 GLN HG3 . 16603 1 370 . 1 1 44 44 GLN C C 13 175.207 0.000 . 1 . . . . 44 GLN C . 16603 1 371 . 1 1 44 44 GLN CA C 13 53.673 0.031 . 1 . . . . 44 GLN CA . 16603 1 372 . 1 1 44 44 GLN CB C 13 36.001 0.047 . 1 . . . . 44 GLN CB . 16603 1 373 . 1 1 44 44 GLN CG C 13 34.966 0.036 . 1 . . . . 44 GLN CG . 16603 1 374 . 1 1 44 44 GLN N N 15 121.119 0.029 . 1 . . . . 44 GLN N . 16603 1 375 . 1 1 45 45 ILE H H 1 9.250 0.004 . 1 . . . . 45 ILE H . 16603 1 376 . 1 1 45 45 ILE HA H 1 5.088 0.002 . 1 . . . . 45 ILE HA . 16603 1 377 . 1 1 45 45 ILE HB H 1 1.765 0.004 . 1 . . . . 45 ILE HB . 16603 1 378 . 1 1 45 45 ILE HD11 H 1 0.513 0.003 . 1 . . . . 45 ILE QD1 . 16603 1 379 . 1 1 45 45 ILE HD12 H 1 0.513 0.003 . 1 . . . . 45 ILE QD1 . 16603 1 380 . 1 1 45 45 ILE HD13 H 1 0.513 0.003 . 1 . . . . 45 ILE QD1 . 16603 1 381 . 1 1 45 45 ILE HG12 H 1 1.115 0.006 . 2 . . . . 45 ILE HG12 . 16603 1 382 . 1 1 45 45 ILE HG13 H 1 1.462 0.004 . 2 . . . . 45 ILE HG13 . 16603 1 383 . 1 1 45 45 ILE HG21 H 1 0.815 0.005 . 1 . . . . 45 ILE QG2 . 16603 1 384 . 1 1 45 45 ILE HG22 H 1 0.815 0.005 . 1 . . . . 45 ILE QG2 . 16603 1 385 . 1 1 45 45 ILE HG23 H 1 0.815 0.005 . 1 . . . . 45 ILE QG2 . 16603 1 386 . 1 1 45 45 ILE C C 13 172.432 0.000 . 1 . . . . 45 ILE C . 16603 1 387 . 1 1 45 45 ILE CA C 13 58.965 0.040 . 1 . . . . 45 ILE CA . 16603 1 388 . 1 1 45 45 ILE CB C 13 41.183 0.065 . 1 . . . . 45 ILE CB . 16603 1 389 . 1 1 45 45 ILE CD1 C 13 13.416 0.000 . 1 . . . . 45 ILE CD1 . 16603 1 390 . 1 1 45 45 ILE CG1 C 13 24.623 0.061 . 1 . . . . 45 ILE CG1 . 16603 1 391 . 1 1 45 45 ILE CG2 C 13 17.412 0.012 . 1 . . . . 45 ILE CG2 . 16603 1 392 . 1 1 45 45 ILE N N 15 113.119 0.018 . 1 . . . . 45 ILE N . 16603 1 393 . 1 1 46 46 LYS H H 1 8.309 0.004 . 1 . . . . 46 LYS H . 16603 1 394 . 1 1 46 46 LYS HA H 1 4.834 0.002 . 1 . . . . 46 LYS HA . 16603 1 395 . 1 1 46 46 LYS HB2 H 1 0.513 0.002 . 2 . . . . 46 LYS HB2 . 16603 1 396 . 1 1 46 46 LYS HB3 H 1 1.225 0.012 . 2 . . . . 46 LYS HB3 . 16603 1 397 . 1 1 46 46 LYS HD2 H 1 1.058 0.014 . 2 . . . . 46 LYS HD2 . 16603 1 398 . 1 1 46 46 LYS HD3 H 1 1.260 0.001 . 2 . . . . 46 LYS HD3 . 16603 1 399 . 1 1 46 46 LYS HE2 H 1 2.265 0.001 . 2 . . . . 46 LYS HE2 . 16603 1 400 . 1 1 46 46 LYS HE3 H 1 2.491 0.001 . 2 . . . . 46 LYS HE3 . 16603 1 401 . 1 1 46 46 LYS HG2 H 1 0.737 0.004 . 2 . . . . 46 LYS HG2 . 16603 1 402 . 1 1 46 46 LYS HG3 H 1 1.026 0.001 . 2 . . . . 46 LYS HG3 . 16603 1 403 . 1 1 46 46 LYS C C 13 174.623 0.000 . 1 . . . . 46 LYS C . 16603 1 404 . 1 1 46 46 LYS CA C 13 54.865 0.026 . 1 . . . . 46 LYS CA . 16603 1 405 . 1 1 46 46 LYS CB C 13 35.082 0.034 . 1 . . . . 46 LYS CB . 16603 1 406 . 1 1 46 46 LYS CD C 13 29.236 0.013 . 1 . . . . 46 LYS CD . 16603 1 407 . 1 1 46 46 LYS CE C 13 41.567 0.009 . 1 . . . . 46 LYS CE . 16603 1 408 . 1 1 46 46 LYS CG C 13 24.937 0.009 . 1 . . . . 46 LYS CG . 16603 1 409 . 1 1 46 46 LYS N N 15 123.797 0.025 . 1 . . . . 46 LYS N . 16603 1 410 . 1 1 47 47 VAL H H 1 8.552 0.003 . 1 . . . . 47 VAL H . 16603 1 411 . 1 1 47 47 VAL HA H 1 4.456 0.001 . 1 . . . . 47 VAL HA . 16603 1 412 . 1 1 47 47 VAL HB H 1 1.363 0.002 . 1 . . . . 47 VAL HB . 16603 1 413 . 1 1 47 47 VAL HG11 H 1 0.689 0.001 . 2 . . . . 47 VAL QG1 . 16603 1 414 . 1 1 47 47 VAL HG12 H 1 0.689 0.001 . 2 . . . . 47 VAL QG1 . 16603 1 415 . 1 1 47 47 VAL HG13 H 1 0.689 0.001 . 2 . . . . 47 VAL QG1 . 16603 1 416 . 1 1 47 47 VAL HG21 H 1 0.009 0.001 . 2 . . . . 47 VAL QG2 . 16603 1 417 . 1 1 47 47 VAL HG22 H 1 0.009 0.001 . 2 . . . . 47 VAL QG2 . 16603 1 418 . 1 1 47 47 VAL HG23 H 1 0.009 0.001 . 2 . . . . 47 VAL QG2 . 16603 1 419 . 1 1 47 47 VAL C C 13 176.543 0.000 . 1 . . . . 47 VAL C . 16603 1 420 . 1 1 47 47 VAL CA C 13 60.989 0.045 . 1 . . . . 47 VAL CA . 16603 1 421 . 1 1 47 47 VAL CB C 13 33.926 0.057 . 1 . . . . 47 VAL CB . 16603 1 422 . 1 1 47 47 VAL CG1 C 13 20.523 0.008 . 2 . . . . 47 VAL CG1 . 16603 1 423 . 1 1 47 47 VAL CG2 C 13 21.377 0.005 . 2 . . . . 47 VAL CG2 . 16603 1 424 . 1 1 47 47 VAL N N 15 128.522 0.022 . 1 . . . . 47 VAL N . 16603 1 425 . 1 1 48 48 ASN H H 1 8.936 0.003 . 1 . . . . 48 ASN H . 16603 1 426 . 1 1 48 48 ASN HA H 1 4.856 0.004 . 1 . . . . 48 ASN HA . 16603 1 427 . 1 1 48 48 ASN HB2 H 1 2.868 0.005 . 2 . . . . 48 ASN HB2 . 16603 1 428 . 1 1 48 48 ASN HB3 H 1 3.532 0.002 . 2 . . . . 48 ASN HB3 . 16603 1 429 . 1 1 48 48 ASN HD21 H 1 6.674 0.000 . 2 . . . . 48 ASN HD21 . 16603 1 430 . 1 1 48 48 ASN HD22 H 1 7.833 0.000 . 2 . . . . 48 ASN HD22 . 16603 1 431 . 1 1 48 48 ASN C C 13 177.126 0.000 . 1 . . . . 48 ASN C . 16603 1 432 . 1 1 48 48 ASN CA C 13 51.332 0.029 . 1 . . . . 48 ASN CA . 16603 1 433 . 1 1 48 48 ASN CB C 13 38.821 0.031 . 1 . . . . 48 ASN CB . 16603 1 434 . 1 1 48 48 ASN N N 15 126.378 0.016 . 1 . . . . 48 ASN N . 16603 1 435 . 1 1 48 48 ASN ND2 N 15 111.071 0.001 . 1 . . . . 48 ASN ND2 . 16603 1 436 . 1 1 49 49 ASP H H 1 8.418 0.004 . 1 . . . . 49 ASP H . 16603 1 437 . 1 1 49 49 ASP HA H 1 4.442 0.001 . 1 . . . . 49 ASP HA . 16603 1 438 . 1 1 49 49 ASP HB2 H 1 2.696 0.002 . 2 . . . . 49 ASP HB2 . 16603 1 439 . 1 1 49 49 ASP HB3 H 1 2.723 0.005 . 2 . . . . 49 ASP HB3 . 16603 1 440 . 1 1 49 49 ASP C C 13 177.177 0.000 . 1 . . . . 49 ASP C . 16603 1 441 . 1 1 49 49 ASP CA C 13 56.643 0.031 . 1 . . . . 49 ASP CA . 16603 1 442 . 1 1 49 49 ASP CB C 13 40.406 0.025 . 1 . . . . 49 ASP CB . 16603 1 443 . 1 1 49 49 ASP N N 15 116.945 0.021 . 1 . . . . 49 ASP N . 16603 1 444 . 1 1 50 50 GLU H H 1 7.823 0.002 . 1 . . . . 50 GLU H . 16603 1 445 . 1 1 50 50 GLU HA H 1 4.391 0.001 . 1 . . . . 50 GLU HA . 16603 1 446 . 1 1 50 50 GLU HB2 H 1 1.963 0.000 . 2 . . . . 50 GLU HB2 . 16603 1 447 . 1 1 50 50 GLU HB3 H 1 2.228 0.003 . 2 . . . . 50 GLU HB3 . 16603 1 448 . 1 1 50 50 GLU HG2 H 1 2.205 0.002 . 2 . . . . 50 GLU QG . 16603 1 449 . 1 1 50 50 GLU HG3 H 1 2.205 0.002 . 2 . . . . 50 GLU QG . 16603 1 450 . 1 1 50 50 GLU C C 13 176.581 0.000 . 1 . . . . 50 GLU C . 16603 1 451 . 1 1 50 50 GLU CA C 13 56.021 0.036 . 1 . . . . 50 GLU CA . 16603 1 452 . 1 1 50 50 GLU CB C 13 30.011 0.054 . 1 . . . . 50 GLU CB . 16603 1 453 . 1 1 50 50 GLU CG C 13 36.851 0.023 . 1 . . . . 50 GLU CG . 16603 1 454 . 1 1 50 50 GLU N N 15 117.847 0.015 . 1 . . . . 50 GLU N . 16603 1 455 . 1 1 51 51 GLY H H 1 8.074 0.002 . 1 . . . . 51 GLY H . 16603 1 456 . 1 1 51 51 GLY HA2 H 1 3.461 0.002 . 2 . . . . 51 GLY HA2 . 16603 1 457 . 1 1 51 51 GLY HA3 H 1 4.119 0.005 . 2 . . . . 51 GLY HA3 . 16603 1 458 . 1 1 51 51 GLY C C 13 172.644 0.000 . 1 . . . . 51 GLY C . 16603 1 459 . 1 1 51 51 GLY CA C 13 45.735 0.023 . 1 . . . . 51 GLY CA . 16603 1 460 . 1 1 51 51 GLY N N 15 107.816 0.008 . 1 . . . . 51 GLY N . 16603 1 461 . 1 1 52 52 ILE H H 1 7.539 0.001 . 1 . . . . 52 ILE H . 16603 1 462 . 1 1 52 52 ILE HA H 1 4.147 0.005 . 1 . . . . 52 ILE HA . 16603 1 463 . 1 1 52 52 ILE HB H 1 1.819 0.006 . 1 . . . . 52 ILE HB . 16603 1 464 . 1 1 52 52 ILE HD11 H 1 0.590 0.002 . 1 . . . . 52 ILE QD1 . 16603 1 465 . 1 1 52 52 ILE HD12 H 1 0.590 0.002 . 1 . . . . 52 ILE QD1 . 16603 1 466 . 1 1 52 52 ILE HD13 H 1 0.590 0.002 . 1 . . . . 52 ILE QD1 . 16603 1 467 . 1 1 52 52 ILE HG12 H 1 1.150 0.004 . 2 . . . . 52 ILE HG12 . 16603 1 468 . 1 1 52 52 ILE HG13 H 1 1.256 0.000 . 2 . . . . 52 ILE HG13 . 16603 1 469 . 1 1 52 52 ILE HG21 H 1 0.537 0.002 . 1 . . . . 52 ILE QG2 . 16603 1 470 . 1 1 52 52 ILE HG22 H 1 0.537 0.002 . 1 . . . . 52 ILE QG2 . 16603 1 471 . 1 1 52 52 ILE HG23 H 1 0.537 0.002 . 1 . . . . 52 ILE QG2 . 16603 1 472 . 1 1 52 52 ILE C C 13 175.394 0.000 . 1 . . . . 52 ILE C . 16603 1 473 . 1 1 52 52 ILE CA C 13 57.723 0.071 . 1 . . . . 52 ILE CA . 16603 1 474 . 1 1 52 52 ILE CB C 13 37.723 0.027 . 1 . . . . 52 ILE CB . 16603 1 475 . 1 1 52 52 ILE CD1 C 13 10.237 0.046 . 1 . . . . 52 ILE CD1 . 16603 1 476 . 1 1 52 52 ILE CG1 C 13 27.433 0.081 . 1 . . . . 52 ILE CG1 . 16603 1 477 . 1 1 52 52 ILE CG2 C 13 16.957 0.024 . 1 . . . . 52 ILE CG2 . 16603 1 478 . 1 1 52 52 ILE N N 15 119.956 0.006 . 1 . . . . 52 ILE N . 16603 1 479 . 1 1 53 53 ILE H H 1 8.724 0.004 . 1 . . . . 53 ILE H . 16603 1 480 . 1 1 53 53 ILE HA H 1 3.966 0.003 . 1 . . . . 53 ILE HA . 16603 1 481 . 1 1 53 53 ILE HB H 1 2.374 0.003 . 1 . . . . 53 ILE HB . 16603 1 482 . 1 1 53 53 ILE HD11 H 1 0.730 0.003 . 1 . . . . 53 ILE QD1 . 16603 1 483 . 1 1 53 53 ILE HD12 H 1 0.730 0.003 . 1 . . . . 53 ILE QD1 . 16603 1 484 . 1 1 53 53 ILE HD13 H 1 0.730 0.003 . 1 . . . . 53 ILE QD1 . 16603 1 485 . 1 1 53 53 ILE HG12 H 1 0.611 0.002 . 2 . . . . 53 ILE HG12 . 16603 1 486 . 1 1 53 53 ILE HG13 H 1 1.688 0.002 . 2 . . . . 53 ILE HG13 . 16603 1 487 . 1 1 53 53 ILE HG21 H 1 0.773 0.002 . 1 . . . . 53 ILE QG2 . 16603 1 488 . 1 1 53 53 ILE HG22 H 1 0.773 0.002 . 1 . . . . 53 ILE QG2 . 16603 1 489 . 1 1 53 53 ILE HG23 H 1 0.773 0.002 . 1 . . . . 53 ILE QG2 . 16603 1 490 . 1 1 53 53 ILE C C 13 174.600 0.000 . 1 . . . . 53 ILE C . 16603 1 491 . 1 1 53 53 ILE CA C 13 62.536 0.040 . 1 . . . . 53 ILE CA . 16603 1 492 . 1 1 53 53 ILE CB C 13 36.500 0.056 . 1 . . . . 53 ILE CB . 16603 1 493 . 1 1 53 53 ILE CD1 C 13 14.651 0.016 . 1 . . . . 53 ILE CD1 . 16603 1 494 . 1 1 53 53 ILE CG1 C 13 29.339 0.058 . 1 . . . . 53 ILE CG1 . 16603 1 495 . 1 1 53 53 ILE CG2 C 13 18.439 0.057 . 1 . . . . 53 ILE CG2 . 16603 1 496 . 1 1 53 53 ILE N N 15 127.137 0.021 . 1 . . . . 53 ILE N . 16603 1 497 . 1 1 54 54 GLU H H 1 8.934 0.004 . 1 . . . . 54 GLU H . 16603 1 498 . 1 1 54 54 GLU HA H 1 4.434 0.004 . 1 . . . . 54 GLU HA . 16603 1 499 . 1 1 54 54 GLU HB2 H 1 1.864 0.005 . 2 . . . . 54 GLU HB2 . 16603 1 500 . 1 1 54 54 GLU HB3 H 1 1.936 0.005 . 2 . . . . 54 GLU HB3 . 16603 1 501 . 1 1 54 54 GLU HG2 H 1 2.075 0.014 . 2 . . . . 54 GLU QG . 16603 1 502 . 1 1 54 54 GLU HG3 H 1 2.075 0.014 . 2 . . . . 54 GLU QG . 16603 1 503 . 1 1 54 54 GLU C C 13 176.052 0.000 . 1 . . . . 54 GLU C . 16603 1 504 . 1 1 54 54 GLU CA C 13 56.320 0.046 . 1 . . . . 54 GLU CA . 16603 1 505 . 1 1 54 54 GLU CB C 13 31.996 0.012 . 1 . . . . 54 GLU CB . 16603 1 506 . 1 1 54 54 GLU CG C 13 36.423 0.028 . 1 . . . . 54 GLU CG . 16603 1 507 . 1 1 54 54 GLU N N 15 130.328 0.023 . 1 . . . . 54 GLU N . 16603 1 508 . 1 1 55 55 ASP H H 1 8.042 0.002 . 1 . . . . 55 ASP H . 16603 1 509 . 1 1 55 55 ASP HA H 1 4.871 0.001 . 1 . . . . 55 ASP HA . 16603 1 510 . 1 1 55 55 ASP HB2 H 1 2.537 0.004 . 2 . . . . 55 ASP HB2 . 16603 1 511 . 1 1 55 55 ASP HB3 H 1 2.796 0.001 . 2 . . . . 55 ASP HB3 . 16603 1 512 . 1 1 55 55 ASP C C 13 172.425 0.000 . 1 . . . . 55 ASP C . 16603 1 513 . 1 1 55 55 ASP CA C 13 52.795 0.037 . 1 . . . . 55 ASP CA . 16603 1 514 . 1 1 55 55 ASP CB C 13 44.046 0.057 . 1 . . . . 55 ASP CB . 16603 1 515 . 1 1 55 55 ASP N N 15 115.960 0.010 . 1 . . . . 55 ASP N . 16603 1 516 . 1 1 56 56 ALA H H 1 8.965 0.002 . 1 . . . . 56 ALA H . 16603 1 517 . 1 1 56 56 ALA HA H 1 5.447 0.001 . 1 . . . . 56 ALA HA . 16603 1 518 . 1 1 56 56 ALA HB1 H 1 1.420 0.001 . 1 . . . . 56 ALA QB . 16603 1 519 . 1 1 56 56 ALA HB2 H 1 1.420 0.001 . 1 . . . . 56 ALA QB . 16603 1 520 . 1 1 56 56 ALA HB3 H 1 1.420 0.001 . 1 . . . . 56 ALA QB . 16603 1 521 . 1 1 56 56 ALA C C 13 174.843 0.000 . 1 . . . . 56 ALA C . 16603 1 522 . 1 1 56 56 ALA CA C 13 52.130 0.024 . 1 . . . . 56 ALA CA . 16603 1 523 . 1 1 56 56 ALA CB C 13 22.871 0.020 . 1 . . . . 56 ALA CB . 16603 1 524 . 1 1 56 56 ALA N N 15 123.686 0.015 . 1 . . . . 56 ALA N . 16603 1 525 . 1 1 57 57 ARG H H 1 8.853 0.002 . 1 . . . . 57 ARG H . 16603 1 526 . 1 1 57 57 ARG HA H 1 5.392 0.003 . 1 . . . . 57 ARG HA . 16603 1 527 . 1 1 57 57 ARG HB2 H 1 0.718 0.010 . 2 . . . . 57 ARG HB2 . 16603 1 528 . 1 1 57 57 ARG HB3 H 1 1.225 0.002 . 2 . . . . 57 ARG HB3 . 16603 1 529 . 1 1 57 57 ARG HD2 H 1 1.546 0.004 . 2 . . . . 57 ARG HD2 . 16603 1 530 . 1 1 57 57 ARG HD3 H 1 2.630 0.002 . 2 . . . . 57 ARG HD3 . 16603 1 531 . 1 1 57 57 ARG HG2 H 1 0.273 0.002 . 2 . . . . 57 ARG HG2 . 16603 1 532 . 1 1 57 57 ARG HG3 H 1 0.744 0.007 . 2 . . . . 57 ARG HG3 . 16603 1 533 . 1 1 57 57 ARG C C 13 174.453 0.000 . 1 . . . . 57 ARG C . 16603 1 534 . 1 1 57 57 ARG CA C 13 53.438 0.027 . 1 . . . . 57 ARG CA . 16603 1 535 . 1 1 57 57 ARG CB C 13 36.743 0.062 . 1 . . . . 57 ARG CB . 16603 1 536 . 1 1 57 57 ARG CD C 13 42.793 0.027 . 1 . . . . 57 ARG CD . 16603 1 537 . 1 1 57 57 ARG CG C 13 27.026 0.061 . 1 . . . . 57 ARG CG . 16603 1 538 . 1 1 57 57 ARG N N 15 118.005 0.016 . 1 . . . . 57 ARG N . 16603 1 539 . 1 1 58 58 PHE H H 1 8.456 0.003 . 1 . . . . 58 PHE H . 16603 1 540 . 1 1 58 58 PHE HA H 1 5.868 0.001 . 1 . . . . 58 PHE HA . 16603 1 541 . 1 1 58 58 PHE HB2 H 1 2.728 0.007 . 2 . . . . 58 PHE HB2 . 16603 1 542 . 1 1 58 58 PHE HB3 H 1 3.157 0.001 . 2 . . . . 58 PHE HB3 . 16603 1 543 . 1 1 58 58 PHE C C 13 172.737 0.000 . 1 . . . . 58 PHE C . 16603 1 544 . 1 1 58 58 PHE CA C 13 56.096 0.044 . 1 . . . . 58 PHE CA . 16603 1 545 . 1 1 58 58 PHE CB C 13 43.476 0.058 . 1 . . . . 58 PHE CB . 16603 1 546 . 1 1 58 58 PHE N N 15 116.980 0.040 . 1 . . . . 58 PHE N . 16603 1 547 . 1 1 59 59 LYS H H 1 8.734 0.007 . 1 . . . . 59 LYS H . 16603 1 548 . 1 1 59 59 LYS HA H 1 4.229 0.000 . 1 . . . . 59 LYS HA . 16603 1 549 . 1 1 59 59 LYS HB2 H 1 1.573 0.008 . 2 . . . . 59 LYS QB . 16603 1 550 . 1 1 59 59 LYS HB3 H 1 1.573 0.008 . 2 . . . . 59 LYS QB . 16603 1 551 . 1 1 59 59 LYS HD2 H 1 1.493 0.002 . 2 . . . . 59 LYS QD . 16603 1 552 . 1 1 59 59 LYS HD3 H 1 1.493 0.002 . 2 . . . . 59 LYS QD . 16603 1 553 . 1 1 59 59 LYS HE2 H 1 2.648 0.000 . 2 . . . . 59 LYS HE2 . 16603 1 554 . 1 1 59 59 LYS HE3 H 1 2.736 0.000 . 2 . . . . 59 LYS HE3 . 16603 1 555 . 1 1 59 59 LYS HG2 H 1 1.232 0.003 . 2 . . . . 59 LYS QG . 16603 1 556 . 1 1 59 59 LYS HG3 H 1 1.232 0.003 . 2 . . . . 59 LYS QG . 16603 1 557 . 1 1 59 59 LYS CA C 13 56.674 0.000 . 1 . . . . 59 LYS CA . 16603 1 558 . 1 1 59 59 LYS CB C 13 35.388 0.031 . 1 . . . . 59 LYS CB . 16603 1 559 . 1 1 59 59 LYS CD C 13 28.847 0.010 . 1 . . . . 59 LYS CD . 16603 1 560 . 1 1 59 59 LYS CG C 13 24.336 0.014 . 1 . . . . 59 LYS CG . 16603 1 561 . 1 1 59 59 LYS N N 15 119.698 0.034 . 1 . . . . 59 LYS N . 16603 1 562 . 1 1 61 61 TYR HA H 1 4.876 0.002 . 1 . . . . 61 TYR HA . 16603 1 563 . 1 1 61 61 TYR HB2 H 1 2.870 0.009 . 2 . . . . 61 TYR HB2 . 16603 1 564 . 1 1 61 61 TYR HB3 H 1 2.998 0.003 . 2 . . . . 61 TYR HB3 . 16603 1 565 . 1 1 61 61 TYR HD1 H 1 6.732 0.000 . 3 . . . . 61 TYR HD1 . 16603 1 566 . 1 1 61 61 TYR HD2 H 1 7.077 0.003 . 3 . . . . 61 TYR HD2 . 16603 1 567 . 1 1 61 61 TYR C C 13 174.208 0.000 . 1 . . . . 61 TYR C . 16603 1 568 . 1 1 61 61 TYR CA C 13 55.949 0.015 . 1 . . . . 61 TYR CA . 16603 1 569 . 1 1 61 61 TYR CB C 13 39.424 0.017 . 1 . . . . 61 TYR CB . 16603 1 570 . 1 1 61 61 TYR CD1 C 13 132.544 0.000 . 3 . . . . 61 TYR CD1 . 16603 1 571 . 1 1 61 61 TYR CD2 C 13 133.440 0.000 . 3 . . . . 61 TYR CD2 . 16603 1 572 . 1 1 62 62 GLY H H 1 8.064 0.005 . 1 . . . . 62 GLY H . 16603 1 573 . 1 1 62 62 GLY HA2 H 1 3.965 0.003 . 2 . . . . 62 GLY HA2 . 16603 1 574 . 1 1 62 62 GLY HA3 H 1 4.136 0.002 . 2 . . . . 62 GLY HA3 . 16603 1 575 . 1 1 62 62 GLY C C 13 171.160 0.000 . 1 . . . . 62 GLY C . 16603 1 576 . 1 1 62 62 GLY CA C 13 45.370 0.015 . 1 . . . . 62 GLY CA . 16603 1 577 . 1 1 62 62 GLY N N 15 110.312 0.075 . 1 . . . . 62 GLY N . 16603 1 578 . 1 1 63 63 CYS H H 1 7.442 0.004 . 1 . . . . 63 CYS H . 16603 1 579 . 1 1 63 63 CYS HA H 1 4.760 0.000 . 1 . . . . 63 CYS HA . 16603 1 580 . 1 1 63 63 CYS HB2 H 1 2.963 0.003 . 2 . . . . 63 CYS HB2 . 16603 1 581 . 1 1 63 63 CYS HB3 H 1 3.439 0.002 . 2 . . . . 63 CYS HB3 . 16603 1 582 . 1 1 63 63 CYS CA C 13 57.862 0.041 . 1 . . . . 63 CYS CA . 16603 1 583 . 1 1 63 63 CYS CB C 13 30.805 0.016 . 1 . . . . 63 CYS CB . 16603 1 584 . 1 1 63 63 CYS N N 15 118.314 0.047 . 1 . . . . 63 CYS N . 16603 1 585 . 1 1 68 68 ALA HA H 1 3.898 0.001 . 1 . . . . 68 ALA HA . 16603 1 586 . 1 1 68 68 ALA HB1 H 1 0.988 0.007 . 1 . . . . 68 ALA QB . 16603 1 587 . 1 1 68 68 ALA HB2 H 1 0.988 0.007 . 1 . . . . 68 ALA QB . 16603 1 588 . 1 1 68 68 ALA HB3 H 1 0.988 0.007 . 1 . . . . 68 ALA QB . 16603 1 589 . 1 1 68 68 ALA C C 13 178.823 0.000 . 1 . . . . 68 ALA C . 16603 1 590 . 1 1 68 68 ALA CA C 13 54.973 0.021 . 1 . . . . 68 ALA CA . 16603 1 591 . 1 1 68 68 ALA CB C 13 19.328 0.143 . 1 . . . . 68 ALA CB . 16603 1 592 . 1 1 69 69 SER H H 1 7.526 0.003 . 1 . . . . 69 SER H . 16603 1 593 . 1 1 69 69 SER HA H 1 3.592 0.004 . 1 . . . . 69 SER HA . 16603 1 594 . 1 1 69 69 SER HB2 H 1 3.132 0.003 . 2 . . . . 69 SER QB . 16603 1 595 . 1 1 69 69 SER HB3 H 1 3.132 0.003 . 2 . . . . 69 SER QB . 16603 1 596 . 1 1 69 69 SER C C 13 174.556 0.000 . 1 . . . . 69 SER C . 16603 1 597 . 1 1 69 69 SER CA C 13 62.980 0.144 . 1 . . . . 69 SER CA . 16603 1 598 . 1 1 69 69 SER CB C 13 63.513 0.036 . 1 . . . . 69 SER CB . 16603 1 599 . 1 1 69 69 SER N N 15 112.084 0.040 . 1 . . . . 69 SER N . 16603 1 600 . 1 1 70 70 SER H H 1 7.092 0.005 . 1 . . . . 70 SER H . 16603 1 601 . 1 1 70 70 SER HA H 1 3.595 0.002 . 1 . . . . 70 SER HA . 16603 1 602 . 1 1 70 70 SER HB2 H 1 2.723 0.002 . 2 . . . . 70 SER HB2 . 16603 1 603 . 1 1 70 70 SER HB3 H 1 2.909 0.001 . 2 . . . . 70 SER HB3 . 16603 1 604 . 1 1 70 70 SER C C 13 174.395 0.000 . 1 . . . . 70 SER C . 16603 1 605 . 1 1 70 70 SER CA C 13 61.126 0.060 . 1 . . . . 70 SER CA . 16603 1 606 . 1 1 70 70 SER CB C 13 62.436 0.087 . 1 . . . . 70 SER CB . 16603 1 607 . 1 1 70 70 SER N N 15 114.994 0.046 . 1 . . . . 70 SER N . 16603 1 608 . 1 1 71 71 SER H H 1 7.610 0.003 . 1 . . . . 71 SER H . 16603 1 609 . 1 1 71 71 SER HA H 1 4.076 0.003 . 1 . . . . 71 SER HA . 16603 1 610 . 1 1 71 71 SER C C 13 176.995 0.000 . 1 . . . . 71 SER C . 16603 1 611 . 1 1 71 71 SER CA C 13 60.782 0.036 . 1 . . . . 71 SER CA . 16603 1 612 . 1 1 71 71 SER CB C 13 62.099 0.060 . 1 . . . . 71 SER CB . 16603 1 613 . 1 1 71 71 SER N N 15 117.416 0.038 . 1 . . . . 71 SER N . 16603 1 614 . 1 1 72 72 LEU H H 1 7.840 0.005 . 1 . . . . 72 LEU H . 16603 1 615 . 1 1 72 72 LEU HA H 1 3.290 0.002 . 1 . . . . 72 LEU HA . 16603 1 616 . 1 1 72 72 LEU HB2 H 1 0.551 0.003 . 2 . . . . 72 LEU HB2 . 16603 1 617 . 1 1 72 72 LEU HB3 H 1 1.201 0.001 . 2 . . . . 72 LEU HB3 . 16603 1 618 . 1 1 72 72 LEU HD11 H 1 0.277 0.003 . 2 . . . . 72 LEU QD1 . 16603 1 619 . 1 1 72 72 LEU HD12 H 1 0.277 0.003 . 2 . . . . 72 LEU QD1 . 16603 1 620 . 1 1 72 72 LEU HD13 H 1 0.277 0.003 . 2 . . . . 72 LEU QD1 . 16603 1 621 . 1 1 72 72 LEU HD21 H 1 0.105 0.001 . 2 . . . . 72 LEU QD2 . 16603 1 622 . 1 1 72 72 LEU HD22 H 1 0.105 0.001 . 2 . . . . 72 LEU QD2 . 16603 1 623 . 1 1 72 72 LEU HD23 H 1 0.105 0.001 . 2 . . . . 72 LEU QD2 . 16603 1 624 . 1 1 72 72 LEU C C 13 178.764 0.000 . 1 . . . . 72 LEU C . 16603 1 625 . 1 1 72 72 LEU CA C 13 58.060 0.061 . 1 . . . . 72 LEU CA . 16603 1 626 . 1 1 72 72 LEU CB C 13 42.062 0.106 . 1 . . . . 72 LEU CB . 16603 1 627 . 1 1 72 72 LEU CD1 C 13 23.259 0.043 . 2 . . . . 72 LEU CD1 . 16603 1 628 . 1 1 72 72 LEU CD2 C 13 26.537 0.033 . 2 . . . . 72 LEU CD2 . 16603 1 629 . 1 1 72 72 LEU N N 15 118.543 0.049 . 1 . . . . 72 LEU N . 16603 1 630 . 1 1 73 73 VAL H H 1 7.455 0.008 . 1 . . . . 73 VAL H . 16603 1 631 . 1 1 73 73 VAL HA H 1 3.593 0.001 . 1 . . . . 73 VAL HA . 16603 1 632 . 1 1 73 73 VAL HB H 1 2.007 0.002 . 1 . . . . 73 VAL HB . 16603 1 633 . 1 1 73 73 VAL HG11 H 1 0.847 0.005 . 2 . . . . 73 VAL QG1 . 16603 1 634 . 1 1 73 73 VAL HG12 H 1 0.847 0.005 . 2 . . . . 73 VAL QG1 . 16603 1 635 . 1 1 73 73 VAL HG13 H 1 0.847 0.005 . 2 . . . . 73 VAL QG1 . 16603 1 636 . 1 1 73 73 VAL HG21 H 1 0.937 0.001 . 2 . . . . 73 VAL QG2 . 16603 1 637 . 1 1 73 73 VAL HG22 H 1 0.937 0.001 . 2 . . . . 73 VAL QG2 . 16603 1 638 . 1 1 73 73 VAL HG23 H 1 0.937 0.001 . 2 . . . . 73 VAL QG2 . 16603 1 639 . 1 1 73 73 VAL C C 13 177.299 0.000 . 1 . . . . 73 VAL C . 16603 1 640 . 1 1 73 73 VAL CA C 13 67.010 0.031 . 1 . . . . 73 VAL CA . 16603 1 641 . 1 1 73 73 VAL CB C 13 31.301 0.058 . 1 . . . . 73 VAL CB . 16603 1 642 . 1 1 73 73 VAL CG1 C 13 22.704 0.014 . 2 . . . . 73 VAL CG1 . 16603 1 643 . 1 1 73 73 VAL CG2 C 13 23.291 0.018 . 2 . . . . 73 VAL CG2 . 16603 1 644 . 1 1 73 73 VAL N N 15 113.713 0.039 . 1 . . . . 73 VAL N . 16603 1 645 . 1 1 74 74 THR H H 1 7.715 0.005 . 1 . . . . 74 THR H . 16603 1 646 . 1 1 74 74 THR HA H 1 3.844 0.002 . 1 . . . . 74 THR HA . 16603 1 647 . 1 1 74 74 THR HB H 1 4.084 0.002 . 1 . . . . 74 THR HB . 16603 1 648 . 1 1 74 74 THR HG21 H 1 1.361 0.001 . 1 . . . . 74 THR QG2 . 16603 1 649 . 1 1 74 74 THR HG22 H 1 1.361 0.001 . 1 . . . . 74 THR QG2 . 16603 1 650 . 1 1 74 74 THR HG23 H 1 1.361 0.001 . 1 . . . . 74 THR QG2 . 16603 1 651 . 1 1 74 74 THR C C 13 175.145 0.000 . 1 . . . . 74 THR C . 16603 1 652 . 1 1 74 74 THR CA C 13 65.940 0.081 . 1 . . . . 74 THR CA . 16603 1 653 . 1 1 74 74 THR CB C 13 68.394 0.059 . 1 . . . . 74 THR CB . 16603 1 654 . 1 1 74 74 THR CG2 C 13 23.750 0.020 . 1 . . . . 74 THR CG2 . 16603 1 655 . 1 1 74 74 THR N N 15 109.780 0.023 . 1 . . . . 74 THR N . 16603 1 656 . 1 1 75 75 GLU H H 1 7.281 0.004 . 1 . . . . 75 GLU H . 16603 1 657 . 1 1 75 75 GLU HA H 1 4.314 0.001 . 1 . . . . 75 GLU HA . 16603 1 658 . 1 1 75 75 GLU HB2 H 1 2.205 0.005 . 2 . . . . 75 GLU HB2 . 16603 1 659 . 1 1 75 75 GLU HB3 H 1 2.321 0.008 . 2 . . . . 75 GLU HB3 . 16603 1 660 . 1 1 75 75 GLU HG2 H 1 2.298 0.002 . 2 . . . . 75 GLU HG2 . 16603 1 661 . 1 1 75 75 GLU HG3 H 1 2.390 0.002 . 2 . . . . 75 GLU HG3 . 16603 1 662 . 1 1 75 75 GLU C C 13 179.701 0.000 . 1 . . . . 75 GLU C . 16603 1 663 . 1 1 75 75 GLU CA C 13 58.377 0.022 . 1 . . . . 75 GLU CA . 16603 1 664 . 1 1 75 75 GLU CB C 13 30.420 0.018 . 1 . . . . 75 GLU CB . 16603 1 665 . 1 1 75 75 GLU CG C 13 36.992 0.012 . 1 . . . . 75 GLU CG . 16603 1 666 . 1 1 75 75 GLU N N 15 117.521 0.023 . 1 . . . . 75 GLU N . 16603 1 667 . 1 1 76 76 TRP H H 1 8.669 0.003 . 1 . . . . 76 TRP H . 16603 1 668 . 1 1 76 76 TRP HA H 1 4.503 0.003 . 1 . . . . 76 TRP HA . 16603 1 669 . 1 1 76 76 TRP HB2 H 1 3.097 0.007 . 2 . . . . 76 TRP HB2 . 16603 1 670 . 1 1 76 76 TRP HB3 H 1 3.321 0.005 . 2 . . . . 76 TRP HB3 . 16603 1 671 . 1 1 76 76 TRP HD1 H 1 7.160 0.001 . 1 . . . . 76 TRP HD1 . 16603 1 672 . 1 1 76 76 TRP HE1 H 1 10.293 0.000 . 1 . . . . 76 TRP HE1 . 16603 1 673 . 1 1 76 76 TRP C C 13 178.494 0.000 . 1 . . . . 76 TRP C . 16603 1 674 . 1 1 76 76 TRP CA C 13 58.968 0.032 . 1 . . . . 76 TRP CA . 16603 1 675 . 1 1 76 76 TRP CB C 13 30.131 0.038 . 1 . . . . 76 TRP CB . 16603 1 676 . 1 1 76 76 TRP CD1 C 13 124.861 0.000 . 1 . . . . 76 TRP CD1 . 16603 1 677 . 1 1 76 76 TRP N N 15 120.068 0.015 . 1 . . . . 76 TRP N . 16603 1 678 . 1 1 76 76 TRP NE1 N 15 129.117 0.000 . 1 . . . . 76 TRP NE1 . 16603 1 679 . 1 1 77 77 VAL H H 1 8.140 0.003 . 1 . . . . 77 VAL H . 16603 1 680 . 1 1 77 77 VAL HA H 1 3.895 0.004 . 1 . . . . 77 VAL HA . 16603 1 681 . 1 1 77 77 VAL HB H 1 2.388 0.002 . 1 . . . . 77 VAL HB . 16603 1 682 . 1 1 77 77 VAL HG11 H 1 0.983 0.002 . 2 . . . . 77 VAL QG1 . 16603 1 683 . 1 1 77 77 VAL HG12 H 1 0.983 0.002 . 2 . . . . 77 VAL QG1 . 16603 1 684 . 1 1 77 77 VAL HG13 H 1 0.983 0.002 . 2 . . . . 77 VAL QG1 . 16603 1 685 . 1 1 77 77 VAL HG21 H 1 1.084 0.000 . 2 . . . . 77 VAL QG2 . 16603 1 686 . 1 1 77 77 VAL HG22 H 1 1.084 0.000 . 2 . . . . 77 VAL QG2 . 16603 1 687 . 1 1 77 77 VAL HG23 H 1 1.084 0.000 . 2 . . . . 77 VAL QG2 . 16603 1 688 . 1 1 77 77 VAL C C 13 175.466 0.000 . 1 . . . . 77 VAL C . 16603 1 689 . 1 1 77 77 VAL CA C 13 63.758 0.068 . 1 . . . . 77 VAL CA . 16603 1 690 . 1 1 77 77 VAL CB C 13 31.632 0.035 . 1 . . . . 77 VAL CB . 16603 1 691 . 1 1 77 77 VAL CG1 C 13 19.175 0.006 . 2 . . . . 77 VAL CG1 . 16603 1 692 . 1 1 77 77 VAL CG2 C 13 22.019 0.009 . 2 . . . . 77 VAL CG2 . 16603 1 693 . 1 1 77 77 VAL N N 15 107.832 0.025 . 1 . . . . 77 VAL N . 16603 1 694 . 1 1 78 78 LYS H H 1 6.708 0.002 . 1 . . . . 78 LYS H . 16603 1 695 . 1 1 78 78 LYS HA H 1 3.696 0.002 . 1 . . . . 78 LYS HA . 16603 1 696 . 1 1 78 78 LYS HB2 H 1 1.765 0.004 . 2 . . . . 78 LYS HB2 . 16603 1 697 . 1 1 78 78 LYS HB3 H 1 1.847 0.006 . 2 . . . . 78 LYS HB3 . 16603 1 698 . 1 1 78 78 LYS HD2 H 1 1.862 0.000 . 2 . . . . 78 LYS HD2 . 16603 1 699 . 1 1 78 78 LYS HD3 H 1 1.916 0.001 . 2 . . . . 78 LYS HD3 . 16603 1 700 . 1 1 78 78 LYS HE2 H 1 3.195 0.002 . 2 . . . . 78 LYS QE . 16603 1 701 . 1 1 78 78 LYS HE3 H 1 3.195 0.002 . 2 . . . . 78 LYS QE . 16603 1 702 . 1 1 78 78 LYS HG2 H 1 1.015 0.004 . 2 . . . . 78 LYS HG2 . 16603 1 703 . 1 1 78 78 LYS HG3 H 1 2.083 0.003 . 2 . . . . 78 LYS HG3 . 16603 1 704 . 1 1 78 78 LYS C C 13 177.732 0.000 . 1 . . . . 78 LYS C . 16603 1 705 . 1 1 78 78 LYS CA C 13 59.151 0.039 . 1 . . . . 78 LYS CA . 16603 1 706 . 1 1 78 78 LYS CB C 13 32.152 0.018 . 1 . . . . 78 LYS CB . 16603 1 707 . 1 1 78 78 LYS CD C 13 30.435 0.030 . 1 . . . . 78 LYS CD . 16603 1 708 . 1 1 78 78 LYS CE C 13 42.127 0.037 . 1 . . . . 78 LYS CE . 16603 1 709 . 1 1 78 78 LYS CG C 13 26.149 0.024 . 1 . . . . 78 LYS CG . 16603 1 710 . 1 1 78 78 LYS N N 15 118.108 0.021 . 1 . . . . 78 LYS N . 16603 1 711 . 1 1 79 79 GLY H H 1 9.449 0.004 . 1 . . . . 79 GLY H . 16603 1 712 . 1 1 79 79 GLY HA2 H 1 3.483 0.004 . 2 . . . . 79 GLY HA2 . 16603 1 713 . 1 1 79 79 GLY HA3 H 1 4.198 0.005 . 2 . . . . 79 GLY HA3 . 16603 1 714 . 1 1 79 79 GLY C C 13 174.169 0.000 . 1 . . . . 79 GLY C . 16603 1 715 . 1 1 79 79 GLY CA C 13 45.297 0.072 . 1 . . . . 79 GLY CA . 16603 1 716 . 1 1 79 79 GLY N N 15 112.572 0.020 . 1 . . . . 79 GLY N . 16603 1 717 . 1 1 80 80 LYS H H 1 7.911 0.002 . 1 . . . . 80 LYS H . 16603 1 718 . 1 1 80 80 LYS HA H 1 4.564 0.006 . 1 . . . . 80 LYS HA . 16603 1 719 . 1 1 80 80 LYS HB2 H 1 1.888 0.003 . 2 . . . . 80 LYS HB2 . 16603 1 720 . 1 1 80 80 LYS HB3 H 1 2.020 0.004 . 2 . . . . 80 LYS HB3 . 16603 1 721 . 1 1 80 80 LYS HD2 H 1 1.224 0.009 . 2 . . . . 80 LYS HD2 . 16603 1 722 . 1 1 80 80 LYS HD3 H 1 1.323 0.005 . 2 . . . . 80 LYS HD3 . 16603 1 723 . 1 1 80 80 LYS HE2 H 1 2.532 0.003 . 2 . . . . 80 LYS HE2 . 16603 1 724 . 1 1 80 80 LYS HE3 H 1 2.713 0.004 . 2 . . . . 80 LYS HE3 . 16603 1 725 . 1 1 80 80 LYS HG2 H 1 1.163 0.002 . 2 . . . . 80 LYS HG2 . 16603 1 726 . 1 1 80 80 LYS HG3 H 1 1.241 0.000 . 2 . . . . 80 LYS HG3 . 16603 1 727 . 1 1 80 80 LYS C C 13 176.120 0.000 . 1 . . . . 80 LYS C . 16603 1 728 . 1 1 80 80 LYS CA C 13 54.730 0.025 . 1 . . . . 80 LYS CA . 16603 1 729 . 1 1 80 80 LYS CB C 13 33.931 0.025 . 1 . . . . 80 LYS CB . 16603 1 730 . 1 1 80 80 LYS CD C 13 28.475 0.022 . 1 . . . . 80 LYS CD . 16603 1 731 . 1 1 80 80 LYS CE C 13 42.455 0.044 . 1 . . . . 80 LYS CE . 16603 1 732 . 1 1 80 80 LYS CG C 13 26.006 0.015 . 1 . . . . 80 LYS CG . 16603 1 733 . 1 1 80 80 LYS N N 15 120.274 0.010 . 1 . . . . 80 LYS N . 16603 1 734 . 1 1 81 81 SER H H 1 9.010 0.004 . 1 . . . . 81 SER H . 16603 1 735 . 1 1 81 81 SER HA H 1 4.981 0.002 . 1 . . . . 81 SER HA . 16603 1 736 . 1 1 81 81 SER HB2 H 1 3.924 0.002 . 2 . . . . 81 SER HB2 . 16603 1 737 . 1 1 81 81 SER HB3 H 1 4.402 0.002 . 2 . . . . 81 SER HB3 . 16603 1 738 . 1 1 81 81 SER C C 13 175.427 0.000 . 1 . . . . 81 SER C . 16603 1 739 . 1 1 81 81 SER CA C 13 57.119 0.046 . 1 . . . . 81 SER CA . 16603 1 740 . 1 1 81 81 SER CB C 13 65.102 0.061 . 1 . . . . 81 SER CB . 16603 1 741 . 1 1 81 81 SER N N 15 116.232 0.014 . 1 . . . . 81 SER N . 16603 1 742 . 1 1 82 82 LEU H H 1 8.033 0.003 . 1 . . . . 82 LEU H . 16603 1 743 . 1 1 82 82 LEU HA H 1 3.918 0.002 . 1 . . . . 82 LEU HA . 16603 1 744 . 1 1 82 82 LEU HB2 H 1 1.434 0.003 . 2 . . . . 82 LEU HB2 . 16603 1 745 . 1 1 82 82 LEU HB3 H 1 1.973 0.002 . 2 . . . . 82 LEU HB3 . 16603 1 746 . 1 1 82 82 LEU HD11 H 1 1.013 0.002 . 2 . . . . 82 LEU QD1 . 16603 1 747 . 1 1 82 82 LEU HD12 H 1 1.013 0.002 . 2 . . . . 82 LEU QD1 . 16603 1 748 . 1 1 82 82 LEU HD13 H 1 1.013 0.002 . 2 . . . . 82 LEU QD1 . 16603 1 749 . 1 1 82 82 LEU HD21 H 1 0.678 0.001 . 2 . . . . 82 LEU QD2 . 16603 1 750 . 1 1 82 82 LEU HD22 H 1 0.678 0.001 . 2 . . . . 82 LEU QD2 . 16603 1 751 . 1 1 82 82 LEU HD23 H 1 0.678 0.001 . 2 . . . . 82 LEU QD2 . 16603 1 752 . 1 1 82 82 LEU HG H 1 1.854 0.002 . 1 . . . . 82 LEU HG . 16603 1 753 . 1 1 82 82 LEU C C 13 178.997 0.000 . 1 . . . . 82 LEU C . 16603 1 754 . 1 1 82 82 LEU CA C 13 58.811 0.038 . 1 . . . . 82 LEU CA . 16603 1 755 . 1 1 82 82 LEU CB C 13 41.092 0.015 . 1 . . . . 82 LEU CB . 16603 1 756 . 1 1 82 82 LEU CD1 C 13 26.452 0.034 . 2 . . . . 82 LEU CD1 . 16603 1 757 . 1 1 82 82 LEU CD2 C 13 22.962 0.014 . 2 . . . . 82 LEU CD2 . 16603 1 758 . 1 1 82 82 LEU CG C 13 26.624 0.015 . 1 . . . . 82 LEU CG . 16603 1 759 . 1 1 82 82 LEU N N 15 118.564 0.018 . 1 . . . . 82 LEU N . 16603 1 760 . 1 1 83 83 ASP H H 1 8.146 0.002 . 1 . . . . 83 ASP H . 16603 1 761 . 1 1 83 83 ASP HA H 1 4.343 0.002 . 1 . . . . 83 ASP HA . 16603 1 762 . 1 1 83 83 ASP HB2 H 1 2.487 0.002 . 2 . . . . 83 ASP HB2 . 16603 1 763 . 1 1 83 83 ASP HB3 H 1 2.571 0.004 . 2 . . . . 83 ASP HB3 . 16603 1 764 . 1 1 83 83 ASP C C 13 179.233 0.000 . 1 . . . . 83 ASP C . 16603 1 765 . 1 1 83 83 ASP CA C 13 57.359 0.015 . 1 . . . . 83 ASP CA . 16603 1 766 . 1 1 83 83 ASP CB C 13 40.554 0.016 . 1 . . . . 83 ASP CB . 16603 1 767 . 1 1 83 83 ASP N N 15 116.088 0.012 . 1 . . . . 83 ASP N . 16603 1 768 . 1 1 84 84 GLU H H 1 7.812 0.002 . 1 . . . . 84 GLU H . 16603 1 769 . 1 1 84 84 GLU HA H 1 3.979 0.005 . 1 . . . . 84 GLU HA . 16603 1 770 . 1 1 84 84 GLU HB2 H 1 1.831 0.003 . 2 . . . . 84 GLU HB2 . 16603 1 771 . 1 1 84 84 GLU HB3 H 1 2.334 0.000 . 2 . . . . 84 GLU HB3 . 16603 1 772 . 1 1 84 84 GLU HG2 H 1 2.185 0.004 . 2 . . . . 84 GLU HG2 . 16603 1 773 . 1 1 84 84 GLU HG3 H 1 2.337 0.001 . 2 . . . . 84 GLU HG3 . 16603 1 774 . 1 1 84 84 GLU C C 13 180.058 0.000 . 1 . . . . 84 GLU C . 16603 1 775 . 1 1 84 84 GLU CA C 13 58.919 0.019 . 1 . . . . 84 GLU CA . 16603 1 776 . 1 1 84 84 GLU CB C 13 30.529 0.016 . 1 . . . . 84 GLU CB . 16603 1 777 . 1 1 84 84 GLU CG C 13 37.274 0.028 . 1 . . . . 84 GLU CG . 16603 1 778 . 1 1 84 84 GLU N N 15 120.808 0.011 . 1 . . . . 84 GLU N . 16603 1 779 . 1 1 85 85 ALA H H 1 8.688 0.002 . 1 . . . . 85 ALA H . 16603 1 780 . 1 1 85 85 ALA HA H 1 4.094 0.002 . 1 . . . . 85 ALA HA . 16603 1 781 . 1 1 85 85 ALA HB1 H 1 1.364 0.002 . 1 . . . . 85 ALA QB . 16603 1 782 . 1 1 85 85 ALA HB2 H 1 1.364 0.002 . 1 . . . . 85 ALA QB . 16603 1 783 . 1 1 85 85 ALA HB3 H 1 1.364 0.002 . 1 . . . . 85 ALA QB . 16603 1 784 . 1 1 85 85 ALA C C 13 178.474 0.000 . 1 . . . . 85 ALA C . 16603 1 785 . 1 1 85 85 ALA CA C 13 54.685 0.012 . 1 . . . . 85 ALA CA . 16603 1 786 . 1 1 85 85 ALA CB C 13 18.553 0.027 . 1 . . . . 85 ALA CB . 16603 1 787 . 1 1 85 85 ALA N N 15 122.674 0.020 . 1 . . . . 85 ALA N . 16603 1 788 . 1 1 86 86 GLN H H 1 7.875 0.002 . 1 . . . . 86 GLN H . 16603 1 789 . 1 1 86 86 GLN HA H 1 3.853 0.004 . 1 . . . . 86 GLN HA . 16603 1 790 . 1 1 86 86 GLN HB2 H 1 2.155 0.002 . 2 . . . . 86 GLN HB2 . 16603 1 791 . 1 1 86 86 GLN HB3 H 1 2.329 0.001 . 2 . . . . 86 GLN HB3 . 16603 1 792 . 1 1 86 86 GLN HE21 H 1 6.800 0.002 . 2 . . . . 86 GLN HE21 . 16603 1 793 . 1 1 86 86 GLN HE22 H 1 7.343 0.001 . 2 . . . . 86 GLN HE22 . 16603 1 794 . 1 1 86 86 GLN HG2 H 1 2.529 0.001 . 2 . . . . 86 GLN QG . 16603 1 795 . 1 1 86 86 GLN HG3 H 1 2.529 0.001 . 2 . . . . 86 GLN QG . 16603 1 796 . 1 1 86 86 GLN C C 13 174.749 0.000 . 1 . . . . 86 GLN C . 16603 1 797 . 1 1 86 86 GLN CA C 13 57.551 0.030 . 1 . . . . 86 GLN CA . 16603 1 798 . 1 1 86 86 GLN CB C 13 28.744 0.032 . 1 . . . . 86 GLN CB . 16603 1 799 . 1 1 86 86 GLN CG C 13 34.353 0.016 . 1 . . . . 86 GLN CG . 16603 1 800 . 1 1 86 86 GLN N N 15 115.483 0.010 . 1 . . . . 86 GLN N . 16603 1 801 . 1 1 86 86 GLN NE2 N 15 109.723 0.192 . 1 . . . . 86 GLN NE2 . 16603 1 802 . 1 1 87 87 ALA H H 1 7.111 0.002 . 1 . . . . 87 ALA H . 16603 1 803 . 1 1 87 87 ALA HA H 1 4.304 0.001 . 1 . . . . 87 ALA HA . 16603 1 804 . 1 1 87 87 ALA HB1 H 1 1.467 0.001 . 1 . . . . 87 ALA QB . 16603 1 805 . 1 1 87 87 ALA HB2 H 1 1.467 0.001 . 1 . . . . 87 ALA QB . 16603 1 806 . 1 1 87 87 ALA HB3 H 1 1.467 0.001 . 1 . . . . 87 ALA QB . 16603 1 807 . 1 1 87 87 ALA C C 13 177.779 0.000 . 1 . . . . 87 ALA C . 16603 1 808 . 1 1 87 87 ALA CA C 13 51.849 0.018 . 1 . . . . 87 ALA CA . 16603 1 809 . 1 1 87 87 ALA CB C 13 18.936 0.020 . 1 . . . . 87 ALA CB . 16603 1 810 . 1 1 87 87 ALA N N 15 117.909 0.015 . 1 . . . . 87 ALA N . 16603 1 811 . 1 1 88 88 ILE H H 1 7.099 0.001 . 1 . . . . 88 ILE H . 16603 1 812 . 1 1 88 88 ILE HA H 1 3.737 0.002 . 1 . . . . 88 ILE HA . 16603 1 813 . 1 1 88 88 ILE HB H 1 1.831 0.005 . 1 . . . . 88 ILE HB . 16603 1 814 . 1 1 88 88 ILE HD11 H 1 0.725 0.004 . 1 . . . . 88 ILE QD1 . 16603 1 815 . 1 1 88 88 ILE HD12 H 1 0.725 0.004 . 1 . . . . 88 ILE QD1 . 16603 1 816 . 1 1 88 88 ILE HD13 H 1 0.725 0.004 . 1 . . . . 88 ILE QD1 . 16603 1 817 . 1 1 88 88 ILE HG12 H 1 0.929 0.005 . 2 . . . . 88 ILE HG12 . 16603 1 818 . 1 1 88 88 ILE HG13 H 1 1.559 0.006 . 2 . . . . 88 ILE HG13 . 16603 1 819 . 1 1 88 88 ILE HG21 H 1 0.913 0.009 . 1 . . . . 88 ILE QG2 . 16603 1 820 . 1 1 88 88 ILE HG22 H 1 0.913 0.009 . 1 . . . . 88 ILE QG2 . 16603 1 821 . 1 1 88 88 ILE HG23 H 1 0.913 0.009 . 1 . . . . 88 ILE QG2 . 16603 1 822 . 1 1 88 88 ILE C C 13 174.473 0.000 . 1 . . . . 88 ILE C . 16603 1 823 . 1 1 88 88 ILE CA C 13 62.932 0.074 . 1 . . . . 88 ILE CA . 16603 1 824 . 1 1 88 88 ILE CB C 13 37.814 0.047 . 1 . . . . 88 ILE CB . 16603 1 825 . 1 1 88 88 ILE CD1 C 13 14.494 0.043 . 1 . . . . 88 ILE CD1 . 16603 1 826 . 1 1 88 88 ILE CG1 C 13 28.445 0.059 . 1 . . . . 88 ILE CG1 . 16603 1 827 . 1 1 88 88 ILE CG2 C 13 16.899 0.072 . 1 . . . . 88 ILE CG2 . 16603 1 828 . 1 1 88 88 ILE N N 15 120.612 0.012 . 1 . . . . 88 ILE N . 16603 1 829 . 1 1 89 89 LYS H H 1 8.448 0.003 . 1 . . . . 89 LYS H . 16603 1 830 . 1 1 89 89 LYS HA H 1 4.788 0.002 . 1 . . . . 89 LYS HA . 16603 1 831 . 1 1 89 89 LYS HB2 H 1 1.708 0.006 . 2 . . . . 89 LYS HB2 . 16603 1 832 . 1 1 89 89 LYS HB3 H 1 1.880 0.006 . 2 . . . . 89 LYS HB3 . 16603 1 833 . 1 1 89 89 LYS HD2 H 1 1.676 0.000 . 2 . . . . 89 LYS HD2 . 16603 1 834 . 1 1 89 89 LYS HD3 H 1 1.707 0.000 . 2 . . . . 89 LYS HD3 . 16603 1 835 . 1 1 89 89 LYS HE2 H 1 3.003 0.002 . 2 . . . . 89 LYS HE2 . 16603 1 836 . 1 1 89 89 LYS HE3 H 1 3.052 0.001 . 2 . . . . 89 LYS HE3 . 16603 1 837 . 1 1 89 89 LYS HG2 H 1 1.516 0.001 . 2 . . . . 89 LYS HG2 . 16603 1 838 . 1 1 89 89 LYS HG3 H 1 1.592 0.001 . 2 . . . . 89 LYS HG3 . 16603 1 839 . 1 1 89 89 LYS C C 13 179.175 0.000 . 1 . . . . 89 LYS C . 16603 1 840 . 1 1 89 89 LYS CA C 13 53.929 0.056 . 1 . . . . 89 LYS CA . 16603 1 841 . 1 1 89 89 LYS CB C 13 35.704 0.037 . 1 . . . . 89 LYS CB . 16603 1 842 . 1 1 89 89 LYS CD C 13 28.651 0.042 . 1 . . . . 89 LYS CD . 16603 1 843 . 1 1 89 89 LYS CE C 13 41.736 0.016 . 1 . . . . 89 LYS CE . 16603 1 844 . 1 1 89 89 LYS CG C 13 24.229 0.038 . 1 . . . . 89 LYS CG . 16603 1 845 . 1 1 89 89 LYS N N 15 125.207 0.028 . 1 . . . . 89 LYS N . 16603 1 846 . 1 1 90 90 ASN H H 1 9.448 0.005 . 1 . . . . 90 ASN H . 16603 1 847 . 1 1 90 90 ASN HA H 1 4.092 0.003 . 1 . . . . 90 ASN HA . 16603 1 848 . 1 1 90 90 ASN HB2 H 1 2.448 0.004 . 2 . . . . 90 ASN HB2 . 16603 1 849 . 1 1 90 90 ASN HB3 H 1 2.942 0.006 . 2 . . . . 90 ASN HB3 . 16603 1 850 . 1 1 90 90 ASN HD21 H 1 7.243 0.000 . 2 . . . . 90 ASN HD21 . 16603 1 851 . 1 1 90 90 ASN HD22 H 1 7.846 0.000 . 2 . . . . 90 ASN HD22 . 16603 1 852 . 1 1 90 90 ASN C C 13 176.040 0.000 . 1 . . . . 90 ASN C . 16603 1 853 . 1 1 90 90 ASN CA C 13 57.306 0.010 . 1 . . . . 90 ASN CA . 16603 1 854 . 1 1 90 90 ASN CB C 13 38.090 0.041 . 1 . . . . 90 ASN CB . 16603 1 855 . 1 1 90 90 ASN N N 15 121.365 0.034 . 1 . . . . 90 ASN N . 16603 1 856 . 1 1 90 90 ASN ND2 N 15 116.872 0.023 . 1 . . . . 90 ASN ND2 . 16603 1 857 . 1 1 91 91 THR H H 1 7.208 0.005 . 1 . . . . 91 THR H . 16603 1 858 . 1 1 91 91 THR HA H 1 3.968 0.001 . 1 . . . . 91 THR HA . 16603 1 859 . 1 1 91 91 THR HB H 1 4.239 0.001 . 1 . . . . 91 THR HB . 16603 1 860 . 1 1 91 91 THR HG21 H 1 1.235 0.001 . 1 . . . . 91 THR QG2 . 16603 1 861 . 1 1 91 91 THR HG22 H 1 1.235 0.001 . 1 . . . . 91 THR QG2 . 16603 1 862 . 1 1 91 91 THR HG23 H 1 1.235 0.001 . 1 . . . . 91 THR QG2 . 16603 1 863 . 1 1 91 91 THR C C 13 176.689 0.000 . 1 . . . . 91 THR C . 16603 1 864 . 1 1 91 91 THR CA C 13 64.597 0.060 . 1 . . . . 91 THR CA . 16603 1 865 . 1 1 91 91 THR CB C 13 67.476 0.015 . 1 . . . . 91 THR CB . 16603 1 866 . 1 1 91 91 THR CG2 C 13 22.584 0.025 . 1 . . . . 91 THR CG2 . 16603 1 867 . 1 1 91 91 THR N N 15 109.978 0.018 . 1 . . . . 91 THR N . 16603 1 868 . 1 1 92 92 ASP H H 1 7.137 0.002 . 1 . . . . 92 ASP H . 16603 1 869 . 1 1 92 92 ASP HA H 1 4.521 0.004 . 1 . . . . 92 ASP HA . 16603 1 870 . 1 1 92 92 ASP HB2 H 1 2.852 0.005 . 2 . . . . 92 ASP HB2 . 16603 1 871 . 1 1 92 92 ASP HB3 H 1 3.039 0.004 . 2 . . . . 92 ASP HB3 . 16603 1 872 . 1 1 92 92 ASP C C 13 178.886 0.000 . 1 . . . . 92 ASP C . 16603 1 873 . 1 1 92 92 ASP CA C 13 57.554 0.018 . 1 . . . . 92 ASP CA . 16603 1 874 . 1 1 92 92 ASP CB C 13 40.865 0.071 . 1 . . . . 92 ASP CB . 16603 1 875 . 1 1 92 92 ASP N N 15 122.002 0.023 . 1 . . . . 92 ASP N . 16603 1 876 . 1 1 93 93 ILE H H 1 7.148 0.004 . 1 . . . . 93 ILE H . 16603 1 877 . 1 1 93 93 ILE HA H 1 3.365 0.002 . 1 . . . . 93 ILE HA . 16603 1 878 . 1 1 93 93 ILE HB H 1 1.862 0.004 . 1 . . . . 93 ILE HB . 16603 1 879 . 1 1 93 93 ILE HD11 H 1 0.660 0.005 . 1 . . . . 93 ILE QD1 . 16603 1 880 . 1 1 93 93 ILE HD12 H 1 0.660 0.005 . 1 . . . . 93 ILE QD1 . 16603 1 881 . 1 1 93 93 ILE HD13 H 1 0.660 0.005 . 1 . . . . 93 ILE QD1 . 16603 1 882 . 1 1 93 93 ILE HG12 H 1 0.630 0.003 . 2 . . . . 93 ILE HG12 . 16603 1 883 . 1 1 93 93 ILE HG13 H 1 1.620 0.002 . 2 . . . . 93 ILE HG13 . 16603 1 884 . 1 1 93 93 ILE HG21 H 1 0.579 0.002 . 1 . . . . 93 ILE QG2 . 16603 1 885 . 1 1 93 93 ILE HG22 H 1 0.579 0.002 . 1 . . . . 93 ILE QG2 . 16603 1 886 . 1 1 93 93 ILE HG23 H 1 0.579 0.002 . 1 . . . . 93 ILE QG2 . 16603 1 887 . 1 1 93 93 ILE C C 13 176.536 0.000 . 1 . . . . 93 ILE C . 16603 1 888 . 1 1 93 93 ILE CA C 13 64.450 0.039 . 1 . . . . 93 ILE CA . 16603 1 889 . 1 1 93 93 ILE CB C 13 39.152 0.123 . 1 . . . . 93 ILE CB . 16603 1 890 . 1 1 93 93 ILE CD1 C 13 14.452 0.018 . 1 . . . . 93 ILE CD1 . 16603 1 891 . 1 1 93 93 ILE CG1 C 13 28.188 0.034 . 1 . . . . 93 ILE CG1 . 16603 1 892 . 1 1 93 93 ILE CG2 C 13 16.640 0.030 . 1 . . . . 93 ILE CG2 . 16603 1 893 . 1 1 93 93 ILE N N 15 120.716 0.039 . 1 . . . . 93 ILE N . 16603 1 894 . 1 1 94 94 ALA H H 1 8.232 0.006 . 1 . . . . 94 ALA H . 16603 1 895 . 1 1 94 94 ALA HA H 1 3.723 0.001 . 1 . . . . 94 ALA HA . 16603 1 896 . 1 1 94 94 ALA HB1 H 1 1.472 0.001 . 1 . . . . 94 ALA QB . 16603 1 897 . 1 1 94 94 ALA HB2 H 1 1.472 0.001 . 1 . . . . 94 ALA QB . 16603 1 898 . 1 1 94 94 ALA HB3 H 1 1.472 0.001 . 1 . . . . 94 ALA QB . 16603 1 899 . 1 1 94 94 ALA C C 13 179.829 0.000 . 1 . . . . 94 ALA C . 16603 1 900 . 1 1 94 94 ALA CA C 13 55.400 0.036 . 1 . . . . 94 ALA CA . 16603 1 901 . 1 1 94 94 ALA CB C 13 18.578 0.027 . 1 . . . . 94 ALA CB . 16603 1 902 . 1 1 94 94 ALA N N 15 118.767 0.034 . 1 . . . . 94 ALA N . 16603 1 903 . 1 1 95 95 GLU H H 1 8.057 0.001 . 1 . . . . 95 GLU H . 16603 1 904 . 1 1 95 95 GLU HA H 1 4.089 0.001 . 1 . . . . 95 GLU HA . 16603 1 905 . 1 1 95 95 GLU HB2 H 1 2.105 0.003 . 2 . . . . 95 GLU HB2 . 16603 1 906 . 1 1 95 95 GLU HB3 H 1 2.205 0.001 . 2 . . . . 95 GLU HB3 . 16603 1 907 . 1 1 95 95 GLU HG2 H 1 2.309 0.001 . 2 . . . . 95 GLU HG2 . 16603 1 908 . 1 1 95 95 GLU HG3 H 1 2.446 0.003 . 2 . . . . 95 GLU HG3 . 16603 1 909 . 1 1 95 95 GLU C C 13 179.559 0.000 . 1 . . . . 95 GLU C . 16603 1 910 . 1 1 95 95 GLU CA C 13 58.997 0.039 . 1 . . . . 95 GLU CA . 16603 1 911 . 1 1 95 95 GLU CB C 13 29.751 0.012 . 1 . . . . 95 GLU CB . 16603 1 912 . 1 1 95 95 GLU CG C 13 36.516 0.017 . 1 . . . . 95 GLU CG . 16603 1 913 . 1 1 95 95 GLU N N 15 116.420 0.008 . 1 . . . . 95 GLU N . 16603 1 914 . 1 1 96 96 GLU H H 1 7.697 0.002 . 1 . . . . 96 GLU H . 16603 1 915 . 1 1 96 96 GLU HA H 1 4.205 0.001 . 1 . . . . 96 GLU HA . 16603 1 916 . 1 1 96 96 GLU HB2 H 1 1.796 0.001 . 2 . . . . 96 GLU HB2 . 16603 1 917 . 1 1 96 96 GLU HB3 H 1 2.348 0.004 . 2 . . . . 96 GLU HB3 . 16603 1 918 . 1 1 96 96 GLU HG2 H 1 2.087 0.003 . 2 . . . . 96 GLU HG2 . 16603 1 919 . 1 1 96 96 GLU HG3 H 1 2.396 0.002 . 2 . . . . 96 GLU HG3 . 16603 1 920 . 1 1 96 96 GLU C C 13 177.790 0.000 . 1 . . . . 96 GLU C . 16603 1 921 . 1 1 96 96 GLU CA C 13 58.937 0.011 . 1 . . . . 96 GLU CA . 16603 1 922 . 1 1 96 96 GLU CB C 13 29.220 0.047 . 1 . . . . 96 GLU CB . 16603 1 923 . 1 1 96 96 GLU CG C 13 35.205 0.016 . 1 . . . . 96 GLU CG . 16603 1 924 . 1 1 96 96 GLU N N 15 120.561 0.011 . 1 . . . . 96 GLU N . 16603 1 925 . 1 1 97 97 LEU H H 1 7.333 0.003 . 1 . . . . 97 LEU H . 16603 1 926 . 1 1 97 97 LEU HA H 1 4.208 0.004 . 1 . . . . 97 LEU HA . 16603 1 927 . 1 1 97 97 LEU HB2 H 1 1.477 0.020 . 2 . . . . 97 LEU QB . 16603 1 928 . 1 1 97 97 LEU HB3 H 1 1.477 0.020 . 2 . . . . 97 LEU QB . 16603 1 929 . 1 1 97 97 LEU HD11 H 1 0.526 0.004 . 2 . . . . 97 LEU QD1 . 16603 1 930 . 1 1 97 97 LEU HD12 H 1 0.526 0.004 . 2 . . . . 97 LEU QD1 . 16603 1 931 . 1 1 97 97 LEU HD13 H 1 0.526 0.004 . 2 . . . . 97 LEU QD1 . 16603 1 932 . 1 1 97 97 LEU HD21 H 1 0.451 0.002 . 2 . . . . 97 LEU QD2 . 16603 1 933 . 1 1 97 97 LEU HD22 H 1 0.451 0.002 . 2 . . . . 97 LEU QD2 . 16603 1 934 . 1 1 97 97 LEU HD23 H 1 0.451 0.002 . 2 . . . . 97 LEU QD2 . 16603 1 935 . 1 1 97 97 LEU HG H 1 1.513 0.004 . 1 . . . . 97 LEU HG . 16603 1 936 . 1 1 97 97 LEU C C 13 175.231 0.000 . 1 . . . . 97 LEU C . 16603 1 937 . 1 1 97 97 LEU CA C 13 54.297 0.051 . 1 . . . . 97 LEU CA . 16603 1 938 . 1 1 97 97 LEU CB C 13 41.832 0.057 . 1 . . . . 97 LEU CB . 16603 1 939 . 1 1 97 97 LEU CD1 C 13 22.132 0.020 . 2 . . . . 97 LEU CD1 . 16603 1 940 . 1 1 97 97 LEU CD2 C 13 26.460 0.012 . 2 . . . . 97 LEU CD2 . 16603 1 941 . 1 1 97 97 LEU CG C 13 26.332 0.069 . 1 . . . . 97 LEU CG . 16603 1 942 . 1 1 97 97 LEU N N 15 112.655 0.020 . 1 . . . . 97 LEU N . 16603 1 943 . 1 1 98 98 GLU H H 1 7.769 0.007 . 1 . . . . 98 GLU H . 16603 1 944 . 1 1 98 98 GLU HA H 1 3.865 0.001 . 1 . . . . 98 GLU HA . 16603 1 945 . 1 1 98 98 GLU HB2 H 1 2.102 0.002 . 2 . . . . 98 GLU HB2 . 16603 1 946 . 1 1 98 98 GLU HB3 H 1 2.214 0.016 . 2 . . . . 98 GLU HB3 . 16603 1 947 . 1 1 98 98 GLU HG2 H 1 2.137 0.006 . 2 . . . . 98 GLU HG2 . 16603 1 948 . 1 1 98 98 GLU HG3 H 1 2.249 0.000 . 2 . . . . 98 GLU HG3 . 16603 1 949 . 1 1 98 98 GLU C C 13 176.524 0.000 . 1 . . . . 98 GLU C . 16603 1 950 . 1 1 98 98 GLU CA C 13 56.588 0.071 . 1 . . . . 98 GLU CA . 16603 1 951 . 1 1 98 98 GLU CB C 13 27.112 0.071 . 1 . . . . 98 GLU CB . 16603 1 952 . 1 1 98 98 GLU CG C 13 36.890 0.000 . 1 . . . . 98 GLU CG . 16603 1 953 . 1 1 98 98 GLU N N 15 118.797 0.060 . 1 . . . . 98 GLU N . 16603 1 954 . 1 1 99 99 LEU H H 1 7.861 0.005 . 1 . . . . 99 LEU H . 16603 1 955 . 1 1 99 99 LEU HA H 1 4.333 0.002 . 1 . . . . 99 LEU HA . 16603 1 956 . 1 1 99 99 LEU HB2 H 1 1.091 0.002 . 2 . . . . 99 LEU HB2 . 16603 1 957 . 1 1 99 99 LEU HB3 H 1 1.514 0.001 . 2 . . . . 99 LEU HB3 . 16603 1 958 . 1 1 99 99 LEU HD11 H 1 0.705 0.002 . 2 . . . . 99 LEU QD1 . 16603 1 959 . 1 1 99 99 LEU HD12 H 1 0.705 0.002 . 2 . . . . 99 LEU QD1 . 16603 1 960 . 1 1 99 99 LEU HD13 H 1 0.705 0.002 . 2 . . . . 99 LEU QD1 . 16603 1 961 . 1 1 99 99 LEU HD21 H 1 0.764 0.001 . 2 . . . . 99 LEU QD2 . 16603 1 962 . 1 1 99 99 LEU HD22 H 1 0.764 0.001 . 2 . . . . 99 LEU QD2 . 16603 1 963 . 1 1 99 99 LEU HD23 H 1 0.764 0.001 . 2 . . . . 99 LEU QD2 . 16603 1 964 . 1 1 99 99 LEU HG H 1 1.640 0.004 . 1 . . . . 99 LEU HG . 16603 1 965 . 1 1 99 99 LEU CA C 13 53.150 0.024 . 1 . . . . 99 LEU CA . 16603 1 966 . 1 1 99 99 LEU CB C 13 41.552 0.012 . 1 . . . . 99 LEU CB . 16603 1 967 . 1 1 99 99 LEU CD1 C 13 25.921 0.000 . 2 . . . . 99 LEU CD1 . 16603 1 968 . 1 1 99 99 LEU CD2 C 13 23.052 0.000 . 2 . . . . 99 LEU CD2 . 16603 1 969 . 1 1 99 99 LEU CG C 13 26.930 0.057 . 1 . . . . 99 LEU CG . 16603 1 970 . 1 1 99 99 LEU N N 15 116.960 0.028 . 1 . . . . 99 LEU N . 16603 1 971 . 1 1 100 100 PRO HA H 1 4.875 0.001 . 1 . . . . 100 PRO HA . 16603 1 972 . 1 1 100 100 PRO HB2 H 1 2.132 0.003 . 2 . . . . 100 PRO HB2 . 16603 1 973 . 1 1 100 100 PRO HB3 H 1 2.398 0.004 . 2 . . . . 100 PRO HB3 . 16603 1 974 . 1 1 100 100 PRO HD2 H 1 3.502 0.004 . 2 . . . . 100 PRO HD2 . 16603 1 975 . 1 1 100 100 PRO HD3 H 1 3.996 0.005 . 2 . . . . 100 PRO HD3 . 16603 1 976 . 1 1 100 100 PRO HG2 H 1 1.794 0.002 . 2 . . . . 100 PRO HG2 . 16603 1 977 . 1 1 100 100 PRO HG3 H 1 2.187 0.004 . 2 . . . . 100 PRO HG3 . 16603 1 978 . 1 1 100 100 PRO CA C 13 61.215 0.028 . 1 . . . . 100 PRO CA . 16603 1 979 . 1 1 100 100 PRO CB C 13 30.851 0.046 . 1 . . . . 100 PRO CB . 16603 1 980 . 1 1 100 100 PRO CD C 13 50.638 0.021 . 1 . . . . 100 PRO CD . 16603 1 981 . 1 1 100 100 PRO CG C 13 27.138 0.028 . 1 . . . . 100 PRO CG . 16603 1 982 . 1 1 101 101 PRO HA H 1 4.211 0.002 . 1 . . . . 101 PRO HA . 16603 1 983 . 1 1 101 101 PRO HB2 H 1 1.980 0.006 . 2 . . . . 101 PRO HB2 . 16603 1 984 . 1 1 101 101 PRO HB3 H 1 2.401 0.009 . 2 . . . . 101 PRO HB3 . 16603 1 985 . 1 1 101 101 PRO HD2 H 1 3.878 0.010 . 2 . . . . 101 PRO QD . 16603 1 986 . 1 1 101 101 PRO HD3 H 1 3.878 0.010 . 2 . . . . 101 PRO QD . 16603 1 987 . 1 1 101 101 PRO HG2 H 1 2.062 0.002 . 2 . . . . 101 PRO HG2 . 16603 1 988 . 1 1 101 101 PRO HG3 H 1 2.196 0.004 . 2 . . . . 101 PRO HG3 . 16603 1 989 . 1 1 101 101 PRO C C 13 179.562 0.000 . 1 . . . . 101 PRO C . 16603 1 990 . 1 1 101 101 PRO CA C 13 66.231 0.044 . 1 . . . . 101 PRO CA . 16603 1 991 . 1 1 101 101 PRO CB C 13 31.920 0.108 . 1 . . . . 101 PRO CB . 16603 1 992 . 1 1 101 101 PRO CD C 13 50.183 0.040 . 1 . . . . 101 PRO CD . 16603 1 993 . 1 1 101 101 PRO CG C 13 27.524 0.124 . 1 . . . . 101 PRO CG . 16603 1 994 . 1 1 102 102 VAL H H 1 7.661 0.003 . 1 . . . . 102 VAL H . 16603 1 995 . 1 1 102 102 VAL HA H 1 4.303 0.001 . 1 . . . . 102 VAL HA . 16603 1 996 . 1 1 102 102 VAL HB H 1 2.425 0.002 . 1 . . . . 102 VAL HB . 16603 1 997 . 1 1 102 102 VAL HG11 H 1 1.074 0.000 . 2 . . . . 102 VAL QG1 . 16603 1 998 . 1 1 102 102 VAL HG12 H 1 1.074 0.000 . 2 . . . . 102 VAL QG1 . 16603 1 999 . 1 1 102 102 VAL HG13 H 1 1.074 0.000 . 2 . . . . 102 VAL QG1 . 16603 1 1000 . 1 1 102 102 VAL HG21 H 1 1.048 0.001 . 2 . . . . 102 VAL QG2 . 16603 1 1001 . 1 1 102 102 VAL HG22 H 1 1.048 0.001 . 2 . . . . 102 VAL QG2 . 16603 1 1002 . 1 1 102 102 VAL HG23 H 1 1.048 0.001 . 2 . . . . 102 VAL QG2 . 16603 1 1003 . 1 1 102 102 VAL C C 13 176.010 0.000 . 1 . . . . 102 VAL C . 16603 1 1004 . 1 1 102 102 VAL CA C 13 63.546 0.077 . 1 . . . . 102 VAL CA . 16603 1 1005 . 1 1 102 102 VAL CB C 13 31.554 0.102 . 1 . . . . 102 VAL CB . 16603 1 1006 . 1 1 102 102 VAL CG1 C 13 20.424 0.000 . 2 . . . . 102 VAL CG1 . 16603 1 1007 . 1 1 102 102 VAL CG2 C 13 20.868 0.005 . 2 . . . . 102 VAL CG2 . 16603 1 1008 . 1 1 102 102 VAL N N 15 110.630 0.039 . 1 . . . . 102 VAL N . 16603 1 1009 . 1 1 103 103 LYS H H 1 8.143 0.003 . 1 . . . . 103 LYS H . 16603 1 1010 . 1 1 103 103 LYS HA H 1 4.876 0.002 . 1 . . . . 103 LYS HA . 16603 1 1011 . 1 1 103 103 LYS HB2 H 1 1.649 0.004 . 2 . . . . 103 LYS HB2 . 16603 1 1012 . 1 1 103 103 LYS HB3 H 1 2.175 0.008 . 2 . . . . 103 LYS HB3 . 16603 1 1013 . 1 1 103 103 LYS C C 13 177.774 0.000 . 1 . . . . 103 LYS C . 16603 1 1014 . 1 1 103 103 LYS CA C 13 53.189 0.058 . 1 . . . . 103 LYS CA . 16603 1 1015 . 1 1 103 103 LYS CB C 13 33.797 0.064 . 1 . . . . 103 LYS CB . 16603 1 1016 . 1 1 103 103 LYS N N 15 116.423 0.018 . 1 . . . . 103 LYS N . 16603 1 1017 . 1 1 104 104 ILE H H 1 7.621 0.003 . 1 . . . . 104 ILE H . 16603 1 1018 . 1 1 104 104 ILE HA H 1 3.705 0.010 . 1 . . . . 104 ILE HA . 16603 1 1019 . 1 1 104 104 ILE HB H 1 2.069 0.001 . 1 . . . . 104 ILE HB . 16603 1 1020 . 1 1 104 104 ILE HD11 H 1 0.758 0.001 . 1 . . . . 104 ILE QD1 . 16603 1 1021 . 1 1 104 104 ILE HD12 H 1 0.758 0.001 . 1 . . . . 104 ILE QD1 . 16603 1 1022 . 1 1 104 104 ILE HD13 H 1 0.758 0.001 . 1 . . . . 104 ILE QD1 . 16603 1 1023 . 1 1 104 104 ILE HG12 H 1 1.436 0.000 . 2 . . . . 104 ILE QG1 . 16603 1 1024 . 1 1 104 104 ILE HG13 H 1 1.436 0.000 . 2 . . . . 104 ILE QG1 . 16603 1 1025 . 1 1 104 104 ILE HG21 H 1 0.933 0.003 . 1 . . . . 104 ILE QG2 . 16603 1 1026 . 1 1 104 104 ILE HG22 H 1 0.933 0.003 . 1 . . . . 104 ILE QG2 . 16603 1 1027 . 1 1 104 104 ILE HG23 H 1 0.933 0.003 . 1 . . . . 104 ILE QG2 . 16603 1 1028 . 1 1 104 104 ILE CA C 13 63.650 0.047 . 1 . . . . 104 ILE CA . 16603 1 1029 . 1 1 104 104 ILE CB C 13 37.537 0.020 . 1 . . . . 104 ILE CB . 16603 1 1030 . 1 1 104 104 ILE CD1 C 13 12.612 0.006 . 1 . . . . 104 ILE CD1 . 16603 1 1031 . 1 1 104 104 ILE CG1 C 13 28.866 0.001 . 1 . . . . 104 ILE CG1 . 16603 1 1032 . 1 1 104 104 ILE CG2 C 13 17.600 0.056 . 1 . . . . 104 ILE CG2 . 16603 1 1033 . 1 1 104 104 ILE N N 15 122.860 0.037 . 1 . . . . 104 ILE N . 16603 1 1034 . 1 1 105 105 HIS HA H 1 4.312 0.004 . 1 . . . . 105 HIS HA . 16603 1 1035 . 1 1 105 105 HIS HB2 H 1 3.182 0.008 . 2 . . . . 105 HIS QB . 16603 1 1036 . 1 1 105 105 HIS HB3 H 1 3.182 0.008 . 2 . . . . 105 HIS QB . 16603 1 1037 . 1 1 105 105 HIS HD2 H 1 6.838 0.006 . 1 . . . . 105 HIS HD2 . 16603 1 1038 . 1 1 105 105 HIS HE1 H 1 7.945 0.000 . 1 . . . . 105 HIS HE1 . 16603 1 1039 . 1 1 105 105 HIS C C 13 176.854 0.000 . 1 . . . . 105 HIS C . 16603 1 1040 . 1 1 105 105 HIS CA C 13 59.552 0.055 . 1 . . . . 105 HIS CA . 16603 1 1041 . 1 1 105 105 HIS CB C 13 29.409 0.074 . 1 . . . . 105 HIS CB . 16603 1 1042 . 1 1 105 105 HIS CD2 C 13 119.791 0.000 . 1 . . . . 105 HIS CD2 . 16603 1 1043 . 1 1 105 105 HIS CE1 C 13 139.259 0.011 . 1 . . . . 105 HIS CE1 . 16603 1 1044 . 1 1 106 106 CYS H H 1 7.442 0.003 . 1 . . . . 106 CYS H . 16603 1 1045 . 1 1 106 106 CYS HA H 1 3.710 0.005 . 1 . . . . 106 CYS HA . 16603 1 1046 . 1 1 106 106 CYS HB2 H 1 2.349 0.006 . 2 . . . . 106 CYS HB2 . 16603 1 1047 . 1 1 106 106 CYS HB3 H 1 2.698 0.003 . 2 . . . . 106 CYS HB3 . 16603 1 1048 . 1 1 106 106 CYS C C 13 175.516 0.000 . 1 . . . . 106 CYS C . 16603 1 1049 . 1 1 106 106 CYS CA C 13 63.481 0.043 . 1 . . . . 106 CYS CA . 16603 1 1050 . 1 1 106 106 CYS CB C 13 27.489 0.028 . 1 . . . . 106 CYS CB . 16603 1 1051 . 1 1 106 106 CYS N N 15 119.055 0.030 . 1 . . . . 106 CYS N . 16603 1 1052 . 1 1 107 107 SER H H 1 7.395 0.007 . 1 . . . . 107 SER H . 16603 1 1053 . 1 1 107 107 SER HA H 1 3.863 0.006 . 1 . . . . 107 SER HA . 16603 1 1054 . 1 1 107 107 SER HB2 H 1 3.563 0.009 . 2 . . . . 107 SER QB . 16603 1 1055 . 1 1 107 107 SER HB3 H 1 3.563 0.009 . 2 . . . . 107 SER QB . 16603 1 1056 . 1 1 107 107 SER C C 13 174.586 0.000 . 1 . . . . 107 SER C . 16603 1 1057 . 1 1 107 107 SER CA C 13 61.120 0.104 . 1 . . . . 107 SER CA . 16603 1 1058 . 1 1 107 107 SER CB C 13 63.368 0.172 . 1 . . . . 107 SER CB . 16603 1 1059 . 1 1 107 107 SER N N 15 113.470 0.039 . 1 . . . . 107 SER N . 16603 1 1060 . 1 1 108 108 ILE H H 1 6.875 0.007 . 1 . . . . 108 ILE H . 16603 1 1061 . 1 1 108 108 ILE HA H 1 3.662 0.003 . 1 . . . . 108 ILE HA . 16603 1 1062 . 1 1 108 108 ILE HB H 1 1.807 0.005 . 1 . . . . 108 ILE HB . 16603 1 1063 . 1 1 108 108 ILE HD11 H 1 0.821 0.002 . 1 . . . . 108 ILE QD1 . 16603 1 1064 . 1 1 108 108 ILE HD12 H 1 0.821 0.002 . 1 . . . . 108 ILE QD1 . 16603 1 1065 . 1 1 108 108 ILE HD13 H 1 0.821 0.002 . 1 . . . . 108 ILE QD1 . 16603 1 1066 . 1 1 108 108 ILE HG12 H 1 1.565 0.000 . 2 . . . . 108 ILE QG1 . 16603 1 1067 . 1 1 108 108 ILE HG13 H 1 1.565 0.000 . 2 . . . . 108 ILE QG1 . 16603 1 1068 . 1 1 108 108 ILE HG21 H 1 0.947 0.005 . 1 . . . . 108 ILE QG2 . 16603 1 1069 . 1 1 108 108 ILE HG22 H 1 0.947 0.005 . 1 . . . . 108 ILE QG2 . 16603 1 1070 . 1 1 108 108 ILE HG23 H 1 0.947 0.005 . 1 . . . . 108 ILE QG2 . 16603 1 1071 . 1 1 108 108 ILE C C 13 176.979 0.000 . 1 . . . . 108 ILE C . 16603 1 1072 . 1 1 108 108 ILE CA C 13 65.054 0.073 . 1 . . . . 108 ILE CA . 16603 1 1073 . 1 1 108 108 ILE CB C 13 38.569 0.063 . 1 . . . . 108 ILE CB . 16603 1 1074 . 1 1 108 108 ILE CD1 C 13 13.367 0.052 . 1 . . . . 108 ILE CD1 . 16603 1 1075 . 1 1 108 108 ILE CG2 C 13 17.020 0.013 . 1 . . . . 108 ILE CG2 . 16603 1 1076 . 1 1 108 108 ILE N N 15 126.391 0.049 . 1 . . . . 108 ILE N . 16603 1 1077 . 1 1 109 109 LEU H H 1 7.958 0.004 . 1 . . . . 109 LEU H . 16603 1 1078 . 1 1 109 109 LEU HA H 1 4.077 0.006 . 1 . . . . 109 LEU HA . 16603 1 1079 . 1 1 109 109 LEU HB2 H 1 1.621 0.003 . 2 . . . . 109 LEU QB . 16603 1 1080 . 1 1 109 109 LEU HB3 H 1 1.621 0.003 . 2 . . . . 109 LEU QB . 16603 1 1081 . 1 1 109 109 LEU HD11 H 1 0.832 0.002 . 2 . . . . 109 LEU QD1 . 16603 1 1082 . 1 1 109 109 LEU HD12 H 1 0.832 0.002 . 2 . . . . 109 LEU QD1 . 16603 1 1083 . 1 1 109 109 LEU HD13 H 1 0.832 0.002 . 2 . . . . 109 LEU QD1 . 16603 1 1084 . 1 1 109 109 LEU HD21 H 1 0.871 0.002 . 2 . . . . 109 LEU QD2 . 16603 1 1085 . 1 1 109 109 LEU HD22 H 1 0.871 0.002 . 2 . . . . 109 LEU QD2 . 16603 1 1086 . 1 1 109 109 LEU HD23 H 1 0.871 0.002 . 2 . . . . 109 LEU QD2 . 16603 1 1087 . 1 1 109 109 LEU HG H 1 1.785 0.002 . 1 . . . . 109 LEU HG . 16603 1 1088 . 1 1 109 109 LEU C C 13 177.597 0.000 . 1 . . . . 109 LEU C . 16603 1 1089 . 1 1 109 109 LEU CA C 13 57.624 0.056 . 1 . . . . 109 LEU CA . 16603 1 1090 . 1 1 109 109 LEU CB C 13 41.851 0.015 . 1 . . . . 109 LEU CB . 16603 1 1091 . 1 1 109 109 LEU CD1 C 13 24.179 0.006 . 2 . . . . 109 LEU CD1 . 16603 1 1092 . 1 1 109 109 LEU CD2 C 13 26.049 0.021 . 2 . . . . 109 LEU CD2 . 16603 1 1093 . 1 1 109 109 LEU CG C 13 26.823 0.054 . 1 . . . . 109 LEU CG . 16603 1 1094 . 1 1 109 109 LEU N N 15 119.195 0.046 . 1 . . . . 109 LEU N . 16603 1 1095 . 1 1 110 110 ALA H H 1 7.103 0.004 . 1 . . . . 110 ALA H . 16603 1 1096 . 1 1 110 110 ALA HA H 1 3.964 0.002 . 1 . . . . 110 ALA HA . 16603 1 1097 . 1 1 110 110 ALA HB1 H 1 1.128 0.001 . 1 . . . . 110 ALA QB . 16603 1 1098 . 1 1 110 110 ALA HB2 H 1 1.128 0.001 . 1 . . . . 110 ALA QB . 16603 1 1099 . 1 1 110 110 ALA HB3 H 1 1.128 0.001 . 1 . . . . 110 ALA QB . 16603 1 1100 . 1 1 110 110 ALA C C 13 178.223 0.000 . 1 . . . . 110 ALA C . 16603 1 1101 . 1 1 110 110 ALA CA C 13 55.293 0.028 . 1 . . . . 110 ALA CA . 16603 1 1102 . 1 1 110 110 ALA CB C 13 18.083 0.018 . 1 . . . . 110 ALA CB . 16603 1 1103 . 1 1 110 110 ALA N N 15 117.929 0.019 . 1 . . . . 110 ALA N . 16603 1 1104 . 1 1 111 111 GLU H H 1 7.395 0.002 . 1 . . . . 111 GLU H . 16603 1 1105 . 1 1 111 111 GLU HA H 1 3.740 0.001 . 1 . . . . 111 GLU HA . 16603 1 1106 . 1 1 111 111 GLU HB2 H 1 1.736 0.006 . 2 . . . . 111 GLU HB2 . 16603 1 1107 . 1 1 111 111 GLU HB3 H 1 2.312 0.008 . 2 . . . . 111 GLU HB3 . 16603 1 1108 . 1 1 111 111 GLU HG2 H 1 2.213 0.003 . 2 . . . . 111 GLU HG2 . 16603 1 1109 . 1 1 111 111 GLU HG3 H 1 2.490 0.009 . 2 . . . . 111 GLU HG3 . 16603 1 1110 . 1 1 111 111 GLU C C 13 177.955 0.000 . 1 . . . . 111 GLU C . 16603 1 1111 . 1 1 111 111 GLU CA C 13 59.662 0.024 . 1 . . . . 111 GLU CA . 16603 1 1112 . 1 1 111 111 GLU CB C 13 29.472 0.056 . 1 . . . . 111 GLU CB . 16603 1 1113 . 1 1 111 111 GLU CG C 13 36.107 0.033 . 1 . . . . 111 GLU CG . 16603 1 1114 . 1 1 111 111 GLU N N 15 117.936 0.019 . 1 . . . . 111 GLU N . 16603 1 1115 . 1 1 112 112 ASP H H 1 8.735 0.002 . 1 . . . . 112 ASP H . 16603 1 1116 . 1 1 112 112 ASP HA H 1 4.349 0.005 . 1 . . . . 112 ASP HA . 16603 1 1117 . 1 1 112 112 ASP HB2 H 1 2.539 0.001 . 2 . . . . 112 ASP HB2 . 16603 1 1118 . 1 1 112 112 ASP HB3 H 1 2.976 0.001 . 2 . . . . 112 ASP HB3 . 16603 1 1119 . 1 1 112 112 ASP C C 13 179.814 0.000 . 1 . . . . 112 ASP C . 16603 1 1120 . 1 1 112 112 ASP CA C 13 57.360 0.032 . 1 . . . . 112 ASP CA . 16603 1 1121 . 1 1 112 112 ASP CB C 13 39.847 0.019 . 1 . . . . 112 ASP CB . 16603 1 1122 . 1 1 112 112 ASP N N 15 119.585 0.024 . 1 . . . . 112 ASP N . 16603 1 1123 . 1 1 113 113 ALA H H 1 8.937 0.003 . 1 . . . . 113 ALA H . 16603 1 1124 . 1 1 113 113 ALA HA H 1 3.834 0.001 . 1 . . . . 113 ALA HA . 16603 1 1125 . 1 1 113 113 ALA HB1 H 1 1.426 0.001 . 1 . . . . 113 ALA QB . 16603 1 1126 . 1 1 113 113 ALA HB2 H 1 1.426 0.001 . 1 . . . . 113 ALA QB . 16603 1 1127 . 1 1 113 113 ALA HB3 H 1 1.426 0.001 . 1 . . . . 113 ALA QB . 16603 1 1128 . 1 1 113 113 ALA C C 13 179.232 0.000 . 1 . . . . 113 ALA C . 16603 1 1129 . 1 1 113 113 ALA CA C 13 55.721 0.042 . 1 . . . . 113 ALA CA . 16603 1 1130 . 1 1 113 113 ALA CB C 13 18.086 0.049 . 1 . . . . 113 ALA CB . 16603 1 1131 . 1 1 113 113 ALA N N 15 124.463 0.014 . 1 . . . . 113 ALA N . 16603 1 1132 . 1 1 114 114 ILE H H 1 7.815 0.004 . 1 . . . . 114 ILE H . 16603 1 1133 . 1 1 114 114 ILE HA H 1 3.760 0.002 . 1 . . . . 114 ILE HA . 16603 1 1134 . 1 1 114 114 ILE HB H 1 2.069 0.003 . 1 . . . . 114 ILE HB . 16603 1 1135 . 1 1 114 114 ILE HD11 H 1 0.834 0.004 . 1 . . . . 114 ILE QD1 . 16603 1 1136 . 1 1 114 114 ILE HD12 H 1 0.834 0.004 . 1 . . . . 114 ILE QD1 . 16603 1 1137 . 1 1 114 114 ILE HD13 H 1 0.834 0.004 . 1 . . . . 114 ILE QD1 . 16603 1 1138 . 1 1 114 114 ILE HG12 H 1 1.436 0.000 . 2 . . . . 114 ILE HG12 . 16603 1 1139 . 1 1 114 114 ILE HG13 H 1 1.635 0.012 . 2 . . . . 114 ILE HG13 . 16603 1 1140 . 1 1 114 114 ILE HG21 H 1 0.931 0.003 . 1 . . . . 114 ILE QG2 . 16603 1 1141 . 1 1 114 114 ILE HG22 H 1 0.931 0.003 . 1 . . . . 114 ILE QG2 . 16603 1 1142 . 1 1 114 114 ILE HG23 H 1 0.931 0.003 . 1 . . . . 114 ILE QG2 . 16603 1 1143 . 1 1 114 114 ILE C C 13 177.778 0.000 . 1 . . . . 114 ILE C . 16603 1 1144 . 1 1 114 114 ILE CA C 13 63.619 0.021 . 1 . . . . 114 ILE CA . 16603 1 1145 . 1 1 114 114 ILE CB C 13 37.572 0.128 . 1 . . . . 114 ILE CB . 16603 1 1146 . 1 1 114 114 ILE CD1 C 13 13.727 0.076 . 1 . . . . 114 ILE CD1 . 16603 1 1147 . 1 1 114 114 ILE CG1 C 13 28.839 0.033 . 1 . . . . 114 ILE CG1 . 16603 1 1148 . 1 1 114 114 ILE CG2 C 13 18.711 0.001 . 1 . . . . 114 ILE CG2 . 16603 1 1149 . 1 1 114 114 ILE N N 15 117.878 0.020 . 1 . . . . 114 ILE N . 16603 1 1150 . 1 1 115 115 LYS H H 1 7.977 0.005 . 1 . . . . 115 LYS H . 16603 1 1151 . 1 1 115 115 LYS HA H 1 3.879 0.002 . 1 . . . . 115 LYS HA . 16603 1 1152 . 1 1 115 115 LYS HB2 H 1 1.959 0.003 . 2 . . . . 115 LYS QB . 16603 1 1153 . 1 1 115 115 LYS HB3 H 1 1.959 0.003 . 2 . . . . 115 LYS QB . 16603 1 1154 . 1 1 115 115 LYS HD2 H 1 1.793 0.001 . 2 . . . . 115 LYS QD . 16603 1 1155 . 1 1 115 115 LYS HD3 H 1 1.793 0.001 . 2 . . . . 115 LYS QD . 16603 1 1156 . 1 1 115 115 LYS HE2 H 1 3.067 0.001 . 2 . . . . 115 LYS HE2 . 16603 1 1157 . 1 1 115 115 LYS HE3 H 1 3.182 0.002 . 2 . . . . 115 LYS HE3 . 16603 1 1158 . 1 1 115 115 LYS HG2 H 1 1.428 0.001 . 2 . . . . 115 LYS QG . 16603 1 1159 . 1 1 115 115 LYS HG3 H 1 1.428 0.001 . 2 . . . . 115 LYS QG . 16603 1 1160 . 1 1 115 115 LYS C C 13 179.920 0.000 . 1 . . . . 115 LYS C . 16603 1 1161 . 1 1 115 115 LYS CA C 13 61.002 0.027 . 1 . . . . 115 LYS CA . 16603 1 1162 . 1 1 115 115 LYS CB C 13 32.251 0.061 . 1 . . . . 115 LYS CB . 16603 1 1163 . 1 1 115 115 LYS CD C 13 29.297 0.028 . 1 . . . . 115 LYS CD . 16603 1 1164 . 1 1 115 115 LYS CE C 13 43.097 0.015 . 1 . . . . 115 LYS CE . 16603 1 1165 . 1 1 115 115 LYS CG C 13 27.902 0.094 . 1 . . . . 115 LYS CG . 16603 1 1166 . 1 1 115 115 LYS N N 15 119.603 0.056 . 1 . . . . 115 LYS N . 16603 1 1167 . 1 1 116 116 ALA H H 1 8.570 0.004 . 1 . . . . 116 ALA H . 16603 1 1168 . 1 1 116 116 ALA HA H 1 4.298 0.003 . 1 . . . . 116 ALA HA . 16603 1 1169 . 1 1 116 116 ALA HB1 H 1 1.548 0.004 . 1 . . . . 116 ALA QB . 16603 1 1170 . 1 1 116 116 ALA HB2 H 1 1.548 0.004 . 1 . . . . 116 ALA QB . 16603 1 1171 . 1 1 116 116 ALA HB3 H 1 1.548 0.004 . 1 . . . . 116 ALA QB . 16603 1 1172 . 1 1 116 116 ALA C C 13 180.036 0.000 . 1 . . . . 116 ALA C . 16603 1 1173 . 1 1 116 116 ALA CA C 13 54.839 0.026 . 1 . . . . 116 ALA CA . 16603 1 1174 . 1 1 116 116 ALA CB C 13 18.057 0.049 . 1 . . . . 116 ALA CB . 16603 1 1175 . 1 1 116 116 ALA N N 15 122.690 0.033 . 1 . . . . 116 ALA N . 16603 1 1176 . 1 1 117 117 ALA H H 1 8.427 0.001 . 1 . . . . 117 ALA H . 16603 1 1177 . 1 1 117 117 ALA HA H 1 3.932 0.001 . 1 . . . . 117 ALA HA . 16603 1 1178 . 1 1 117 117 ALA HB1 H 1 1.477 0.001 . 1 . . . . 117 ALA QB . 16603 1 1179 . 1 1 117 117 ALA HB2 H 1 1.477 0.001 . 1 . . . . 117 ALA QB . 16603 1 1180 . 1 1 117 117 ALA HB3 H 1 1.477 0.001 . 1 . . . . 117 ALA QB . 16603 1 1181 . 1 1 117 117 ALA C C 13 179.685 0.000 . 1 . . . . 117 ALA C . 16603 1 1182 . 1 1 117 117 ALA CA C 13 55.421 0.064 . 1 . . . . 117 ALA CA . 16603 1 1183 . 1 1 117 117 ALA CB C 13 18.017 0.079 . 1 . . . . 117 ALA CB . 16603 1 1184 . 1 1 117 117 ALA N N 15 124.660 0.026 . 1 . . . . 117 ALA N . 16603 1 1185 . 1 1 118 118 ILE H H 1 8.256 0.002 . 1 . . . . 118 ILE H . 16603 1 1186 . 1 1 118 118 ILE HA H 1 3.559 0.002 . 1 . . . . 118 ILE HA . 16603 1 1187 . 1 1 118 118 ILE HB H 1 1.911 0.005 . 1 . . . . 118 ILE HB . 16603 1 1188 . 1 1 118 118 ILE HD11 H 1 0.889 0.002 . 1 . . . . 118 ILE QD1 . 16603 1 1189 . 1 1 118 118 ILE HD12 H 1 0.889 0.002 . 1 . . . . 118 ILE QD1 . 16603 1 1190 . 1 1 118 118 ILE HD13 H 1 0.889 0.002 . 1 . . . . 118 ILE QD1 . 16603 1 1191 . 1 1 118 118 ILE HG12 H 1 1.984 0.005 . 2 . . . . 118 ILE QG1 . 16603 1 1192 . 1 1 118 118 ILE HG13 H 1 1.984 0.005 . 2 . . . . 118 ILE QG1 . 16603 1 1193 . 1 1 118 118 ILE HG21 H 1 0.993 0.002 . 1 . . . . 118 ILE QG2 . 16603 1 1194 . 1 1 118 118 ILE HG22 H 1 0.993 0.002 . 1 . . . . 118 ILE QG2 . 16603 1 1195 . 1 1 118 118 ILE HG23 H 1 0.993 0.002 . 1 . . . . 118 ILE QG2 . 16603 1 1196 . 1 1 118 118 ILE C C 13 177.419 0.000 . 1 . . . . 118 ILE C . 16603 1 1197 . 1 1 118 118 ILE CA C 13 66.251 0.120 . 1 . . . . 118 ILE CA . 16603 1 1198 . 1 1 118 118 ILE CB C 13 38.799 0.050 . 1 . . . . 118 ILE CB . 16603 1 1199 . 1 1 118 118 ILE CD1 C 13 15.190 0.018 . 1 . . . . 118 ILE CD1 . 16603 1 1200 . 1 1 118 118 ILE CG1 C 13 29.415 0.048 . 1 . . . . 118 ILE CG1 . 16603 1 1201 . 1 1 118 118 ILE CG2 C 13 17.358 0.075 . 1 . . . . 118 ILE CG2 . 16603 1 1202 . 1 1 118 118 ILE N N 15 118.676 0.022 . 1 . . . . 118 ILE N . 16603 1 1203 . 1 1 119 119 ALA H H 1 8.141 0.002 . 1 . . . . 119 ALA H . 16603 1 1204 . 1 1 119 119 ALA HA H 1 4.131 0.007 . 1 . . . . 119 ALA HA . 16603 1 1205 . 1 1 119 119 ALA HB1 H 1 1.557 0.002 . 1 . . . . 119 ALA QB . 16603 1 1206 . 1 1 119 119 ALA HB2 H 1 1.557 0.002 . 1 . . . . 119 ALA QB . 16603 1 1207 . 1 1 119 119 ALA HB3 H 1 1.557 0.002 . 1 . . . . 119 ALA QB . 16603 1 1208 . 1 1 119 119 ALA C C 13 180.785 0.000 . 1 . . . . 119 ALA C . 16603 1 1209 . 1 1 119 119 ALA CA C 13 55.308 0.030 . 1 . . . . 119 ALA CA . 16603 1 1210 . 1 1 119 119 ALA CB C 13 17.887 0.030 . 1 . . . . 119 ALA CB . 16603 1 1211 . 1 1 119 119 ALA N N 15 121.515 0.026 . 1 . . . . 119 ALA N . 16603 1 1212 . 1 1 120 120 ASP H H 1 8.254 0.002 . 1 . . . . 120 ASP H . 16603 1 1213 . 1 1 120 120 ASP HA H 1 4.471 0.007 . 1 . . . . 120 ASP HA . 16603 1 1214 . 1 1 120 120 ASP HB2 H 1 2.991 0.007 . 2 . . . . 120 ASP QB . 16603 1 1215 . 1 1 120 120 ASP HB3 H 1 2.991 0.007 . 2 . . . . 120 ASP QB . 16603 1 1216 . 1 1 120 120 ASP C C 13 178.376 0.000 . 1 . . . . 120 ASP C . 16603 1 1217 . 1 1 120 120 ASP CA C 13 57.897 0.041 . 1 . . . . 120 ASP CA . 16603 1 1218 . 1 1 120 120 ASP CB C 13 43.769 0.017 . 1 . . . . 120 ASP CB . 16603 1 1219 . 1 1 120 120 ASP N N 15 119.684 0.014 . 1 . . . . 120 ASP N . 16603 1 1220 . 1 1 121 121 TYR H H 1 8.226 0.003 . 1 . . . . 121 TYR H . 16603 1 1221 . 1 1 121 121 TYR HA H 1 3.956 0.005 . 1 . . . . 121 TYR HA . 16603 1 1222 . 1 1 121 121 TYR HB2 H 1 2.894 0.002 . 2 . . . . 121 TYR HB2 . 16603 1 1223 . 1 1 121 121 TYR HB3 H 1 3.193 0.004 . 2 . . . . 121 TYR HB3 . 16603 1 1224 . 1 1 121 121 TYR HD1 H 1 6.736 0.000 . 3 . . . . 121 TYR QD . 16603 1 1225 . 1 1 121 121 TYR HD2 H 1 6.736 0.000 . 3 . . . . 121 TYR QD . 16603 1 1226 . 1 1 121 121 TYR C C 13 177.561 0.000 . 1 . . . . 121 TYR C . 16603 1 1227 . 1 1 121 121 TYR CA C 13 62.413 0.032 . 1 . . . . 121 TYR CA . 16603 1 1228 . 1 1 121 121 TYR CB C 13 38.261 0.034 . 1 . . . . 121 TYR CB . 16603 1 1229 . 1 1 121 121 TYR N N 15 119.487 0.034 . 1 . . . . 121 TYR N . 16603 1 1230 . 1 1 122 122 LYS H H 1 8.700 0.003 . 1 . . . . 122 LYS H . 16603 1 1231 . 1 1 122 122 LYS HA H 1 3.621 0.001 . 1 . . . . 122 LYS HA . 16603 1 1232 . 1 1 122 122 LYS HB2 H 1 1.900 0.011 . 2 . . . . 122 LYS QB . 16603 1 1233 . 1 1 122 122 LYS HB3 H 1 1.900 0.011 . 2 . . . . 122 LYS QB . 16603 1 1234 . 1 1 122 122 LYS HD2 H 1 1.711 0.004 . 2 . . . . 122 LYS QD . 16603 1 1235 . 1 1 122 122 LYS HD3 H 1 1.711 0.004 . 2 . . . . 122 LYS QD . 16603 1 1236 . 1 1 122 122 LYS HE2 H 1 2.844 0.002 . 2 . . . . 122 LYS HE2 . 16603 1 1237 . 1 1 122 122 LYS HE3 H 1 2.969 0.004 . 2 . . . . 122 LYS HE3 . 16603 1 1238 . 1 1 122 122 LYS HG2 H 1 1.455 0.007 . 2 . . . . 122 LYS HG2 . 16603 1 1239 . 1 1 122 122 LYS HG3 H 1 1.930 0.002 . 2 . . . . 122 LYS HG3 . 16603 1 1240 . 1 1 122 122 LYS C C 13 179.465 0.000 . 1 . . . . 122 LYS C . 16603 1 1241 . 1 1 122 122 LYS CA C 13 60.439 0.023 . 1 . . . . 122 LYS CA . 16603 1 1242 . 1 1 122 122 LYS CB C 13 32.464 0.042 . 1 . . . . 122 LYS CB . 16603 1 1243 . 1 1 122 122 LYS CD C 13 29.910 0.024 . 1 . . . . 122 LYS CD . 16603 1 1244 . 1 1 122 122 LYS CE C 13 42.017 0.028 . 1 . . . . 122 LYS CE . 16603 1 1245 . 1 1 122 122 LYS CG C 13 26.829 0.046 . 1 . . . . 122 LYS CG . 16603 1 1246 . 1 1 122 122 LYS N N 15 117.575 0.027 . 1 . . . . 122 LYS N . 16603 1 1247 . 1 1 123 123 SER H H 1 8.221 0.002 . 1 . . . . 123 SER H . 16603 1 1248 . 1 1 123 123 SER HA H 1 4.262 0.001 . 1 . . . . 123 SER HA . 16603 1 1249 . 1 1 123 123 SER HB2 H 1 4.089 0.004 . 2 . . . . 123 SER QB . 16603 1 1250 . 1 1 123 123 SER HB3 H 1 4.089 0.004 . 2 . . . . 123 SER QB . 16603 1 1251 . 1 1 123 123 SER C C 13 176.375 0.000 . 1 . . . . 123 SER C . 16603 1 1252 . 1 1 123 123 SER CA C 13 61.270 0.057 . 1 . . . . 123 SER CA . 16603 1 1253 . 1 1 123 123 SER CB C 13 62.915 0.081 . 1 . . . . 123 SER CB . 16603 1 1254 . 1 1 123 123 SER N N 15 115.022 0.026 . 1 . . . . 123 SER N . 16603 1 1255 . 1 1 124 124 LYS H H 1 7.536 0.002 . 1 . . . . 124 LYS H . 16603 1 1256 . 1 1 124 124 LYS HA H 1 4.154 0.004 . 1 . . . . 124 LYS HA . 16603 1 1257 . 1 1 124 124 LYS HB2 H 1 1.858 0.003 . 2 . . . . 124 LYS QB . 16603 1 1258 . 1 1 124 124 LYS HB3 H 1 1.858 0.003 . 2 . . . . 124 LYS QB . 16603 1 1259 . 1 1 124 124 LYS HD2 H 1 1.737 0.004 . 2 . . . . 124 LYS QD . 16603 1 1260 . 1 1 124 124 LYS HD3 H 1 1.737 0.004 . 2 . . . . 124 LYS QD . 16603 1 1261 . 1 1 124 124 LYS HE2 H 1 3.019 0.004 . 2 . . . . 124 LYS HE2 . 16603 1 1262 . 1 1 124 124 LYS HE3 H 1 3.121 0.001 . 2 . . . . 124 LYS HE3 . 16603 1 1263 . 1 1 124 124 LYS HG2 H 1 1.398 0.003 . 2 . . . . 124 LYS HG2 . 16603 1 1264 . 1 1 124 124 LYS HG3 H 1 1.711 0.004 . 2 . . . . 124 LYS HG3 . 16603 1 1265 . 1 1 124 124 LYS C C 13 177.916 0.000 . 1 . . . . 124 LYS C . 16603 1 1266 . 1 1 124 124 LYS CA C 13 58.419 0.021 . 1 . . . . 124 LYS CA . 16603 1 1267 . 1 1 124 124 LYS CB C 13 32.777 0.023 . 1 . . . . 124 LYS CB . 16603 1 1268 . 1 1 124 124 LYS CD C 13 29.973 0.045 . 1 . . . . 124 LYS CD . 16603 1 1269 . 1 1 124 124 LYS CE C 13 42.793 0.011 . 1 . . . . 124 LYS CE . 16603 1 1270 . 1 1 124 124 LYS CG C 13 25.781 0.013 . 1 . . . . 124 LYS CG . 16603 1 1271 . 1 1 124 124 LYS N N 15 121.416 0.019 . 1 . . . . 124 LYS N . 16603 1 1272 . 1 1 125 125 ARG H H 1 7.455 0.002 . 1 . . . . 125 ARG H . 16603 1 1273 . 1 1 125 125 ARG HA H 1 4.214 0.001 . 1 . . . . 125 ARG HA . 16603 1 1274 . 1 1 125 125 ARG HB2 H 1 1.574 0.001 . 2 . . . . 125 ARG HB2 . 16603 1 1275 . 1 1 125 125 ARG HB3 H 1 1.803 0.004 . 2 . . . . 125 ARG HB3 . 16603 1 1276 . 1 1 125 125 ARG HD2 H 1 2.969 0.001 . 2 . . . . 125 ARG QD . 16603 1 1277 . 1 1 125 125 ARG HD3 H 1 2.969 0.001 . 2 . . . . 125 ARG QD . 16603 1 1278 . 1 1 125 125 ARG HG2 H 1 1.433 0.002 . 2 . . . . 125 ARG QG . 16603 1 1279 . 1 1 125 125 ARG HG3 H 1 1.433 0.002 . 2 . . . . 125 ARG QG . 16603 1 1280 . 1 1 125 125 ARG C C 13 176.823 0.000 . 1 . . . . 125 ARG C . 16603 1 1281 . 1 1 125 125 ARG CA C 13 55.948 0.044 . 1 . . . . 125 ARG CA . 16603 1 1282 . 1 1 125 125 ARG CB C 13 30.016 0.032 . 1 . . . . 125 ARG CB . 16603 1 1283 . 1 1 125 125 ARG CD C 13 42.790 0.029 . 1 . . . . 125 ARG CD . 16603 1 1284 . 1 1 125 125 ARG CG C 13 25.888 0.046 . 1 . . . . 125 ARG CG . 16603 1 1285 . 1 1 125 125 ARG N N 15 117.614 0.025 . 1 . . . . 125 ARG N . 16603 1 1286 . 1 1 126 126 GLU H H 1 7.753 0.002 . 1 . . . . 126 GLU H . 16603 1 1287 . 1 1 126 126 GLU HA H 1 4.208 0.003 . 1 . . . . 126 GLU HA . 16603 1 1288 . 1 1 126 126 GLU HB2 H 1 1.973 0.004 . 2 . . . . 126 GLU HB2 . 16603 1 1289 . 1 1 126 126 GLU HB3 H 1 2.048 0.001 . 2 . . . . 126 GLU HB3 . 16603 1 1290 . 1 1 126 126 GLU HG2 H 1 2.263 0.006 . 2 . . . . 126 GLU HG2 . 16603 1 1291 . 1 1 126 126 GLU HG3 H 1 2.342 0.001 . 2 . . . . 126 GLU HG3 . 16603 1 1292 . 1 1 126 126 GLU C C 13 176.125 0.000 . 1 . . . . 126 GLU C . 16603 1 1293 . 1 1 126 126 GLU CA C 13 56.727 0.029 . 1 . . . . 126 GLU CA . 16603 1 1294 . 1 1 126 126 GLU CB C 13 30.231 0.015 . 1 . . . . 126 GLU CB . 16603 1 1295 . 1 1 126 126 GLU CG C 13 36.328 0.005 . 1 . . . . 126 GLU CG . 16603 1 1296 . 1 1 126 126 GLU N N 15 119.653 0.007 . 1 . . . . 126 GLU N . 16603 1 1297 . 1 1 127 127 ALA H H 1 7.979 0.001 . 1 . . . . 127 ALA H . 16603 1 1298 . 1 1 127 127 ALA HA H 1 4.331 0.001 . 1 . . . . 127 ALA HA . 16603 1 1299 . 1 1 127 127 ALA HB1 H 1 1.402 0.001 . 1 . . . . 127 ALA QB . 16603 1 1300 . 1 1 127 127 ALA HB2 H 1 1.402 0.001 . 1 . . . . 127 ALA QB . 16603 1 1301 . 1 1 127 127 ALA HB3 H 1 1.402 0.001 . 1 . . . . 127 ALA QB . 16603 1 1302 . 1 1 127 127 ALA C C 13 176.658 0.000 . 1 . . . . 127 ALA C . 16603 1 1303 . 1 1 127 127 ALA CA C 13 52.509 0.016 . 1 . . . . 127 ALA CA . 16603 1 1304 . 1 1 127 127 ALA CB C 13 19.050 0.026 . 1 . . . . 127 ALA CB . 16603 1 1305 . 1 1 127 127 ALA N N 15 124.749 0.004 . 1 . . . . 127 ALA N . 16603 1 1306 . 1 1 128 128 LYS H H 1 7.784 0.000 . 1 . . . . 128 LYS H . 16603 1 1307 . 1 1 128 128 LYS HA H 1 4.143 0.001 . 1 . . . . 128 LYS HA . 16603 1 1308 . 1 1 128 128 LYS HB2 H 1 1.708 0.002 . 2 . . . . 128 LYS HB2 . 16603 1 1309 . 1 1 128 128 LYS HB3 H 1 1.833 0.002 . 2 . . . . 128 LYS HB3 . 16603 1 1310 . 1 1 128 128 LYS HD2 H 1 1.666 0.004 . 2 . . . . 128 LYS QD . 16603 1 1311 . 1 1 128 128 LYS HD3 H 1 1.666 0.004 . 2 . . . . 128 LYS QD . 16603 1 1312 . 1 1 128 128 LYS HE2 H 1 2.995 0.001 . 2 . . . . 128 LYS QE . 16603 1 1313 . 1 1 128 128 LYS HE3 H 1 2.995 0.001 . 2 . . . . 128 LYS QE . 16603 1 1314 . 1 1 128 128 LYS HG2 H 1 1.409 0.002 . 2 . . . . 128 LYS QG . 16603 1 1315 . 1 1 128 128 LYS HG3 H 1 1.409 0.002 . 2 . . . . 128 LYS QG . 16603 1 1316 . 1 1 128 128 LYS CA C 13 57.599 0.024 . 1 . . . . 128 LYS CA . 16603 1 1317 . 1 1 128 128 LYS CB C 13 33.718 0.027 . 1 . . . . 128 LYS CB . 16603 1 1318 . 1 1 128 128 LYS CD C 13 29.077 0.026 . 1 . . . . 128 LYS CD . 16603 1 1319 . 1 1 128 128 LYS CE C 13 42.297 0.032 . 1 . . . . 128 LYS CE . 16603 1 1320 . 1 1 128 128 LYS CG C 13 24.750 0.008 . 1 . . . . 128 LYS CG . 16603 1 1321 . 1 1 128 128 LYS N N 15 126.166 0.003 . 1 . . . . 128 LYS N . 16603 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 16603 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 750 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D 1H-15N HSQC' . . . 16603 1 14 '2D 1H-15N IPAP-HSQC' . . . 16603 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $NMRPipe . . 16603 1 3 $SPARKY . . 16603 1 6 $xwinnmr . . 16603 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 18 18 GLY H H 1 . . 1 1 18 18 GLY N N 15 . 5.01 . . 0.250 . . . 1 18 GLY H 1 18 GLY N 16603 1 2 DHN . 1 1 19 19 SER H H 1 . . 1 1 19 19 SER N N 15 . -6.83 . . 0.250 . . . 1 19 SER H 1 19 SER N 16603 1 3 DHN . 1 1 20 20 PHE H H 1 . . 1 1 20 20 PHE N N 15 . 3.49 . . 0.250 . . . 1 20 PHE H 1 20 PHE N 16603 1 4 DHN . 1 1 27 27 VAL H H 1 . . 1 1 27 27 VAL N N 15 . 10.24 . . 0.250 . . . 1 27 VAL H 1 27 VAL N 16603 1 5 DHN . 1 1 28 28 GLY H H 1 . . 1 1 28 28 GLY N N 15 . 9.64 . . 0.250 . . . 1 28 GLY H 1 28 GLY N 16603 1 6 DHN . 1 1 29 29 SER H H 1 . . 1 1 29 29 SER N N 15 . 17.09 . . 0.250 . . . 1 29 SER H 1 29 SER N 16603 1 7 DHN . 1 1 30 30 GLY H H 1 . . 1 1 30 30 GLY N N 15 . 2.05 . . 0.250 . . . 1 30 GLY H 1 30 GLY N 16603 1 8 DHN . 1 1 31 31 MET H H 1 . . 1 1 31 31 MET N N 15 . 11.19 . . 0.250 . . . 1 31 MET H 1 31 MET N 16603 1 9 DHN . 1 1 32 32 VAL H H 1 . . 1 1 32 32 VAL N N 15 . 5.23 . . 0.250 . . . 1 32 VAL H 1 32 VAL N 16603 1 10 DHN . 1 1 33 33 GLY H H 1 . . 1 1 33 33 GLY N N 15 . -2.97 . . 0.250 . . . 1 33 GLY H 1 33 GLY N 16603 1 11 DHN . 1 1 37 37 CYS H H 1 . . 1 1 37 37 CYS N N 15 . 13.98 . . 0.250 . . . 1 37 CYS H 1 37 CYS N 16603 1 12 DHN . 1 1 38 38 GLY H H 1 . . 1 1 38 38 GLY N N 15 . 5.04 . . 0.250 . . . 1 38 GLY H 1 38 GLY N 16603 1 13 DHN . 1 1 39 39 ALA H H 1 . . 1 1 39 39 ALA N N 15 . -1.70 . . 0.250 . . . 1 39 ALA H 1 39 ALA N 16603 1 14 DHN . 1 1 40 40 VAL H H 1 . . 1 1 40 40 VAL N N 15 . 4.69 . . 0.250 . . . 1 40 VAL H 1 40 VAL N 16603 1 15 DHN . 1 1 41 41 MET H H 1 . . 1 1 41 41 MET N N 15 . 1.29 . . 0.250 . . . 1 41 MET H 1 41 MET N 16603 1 16 DHN . 1 1 43 43 LEU H H 1 . . 1 1 43 43 LEU N N 15 . 6.44 . . 0.250 . . . 1 43 LEU H 1 43 LEU N 16603 1 17 DHN . 1 1 44 44 GLN H H 1 . . 1 1 44 44 GLN N N 15 . 14.84 . . 0.250 . . . 1 44 GLN H 1 44 GLN N 16603 1 18 DHN . 1 1 45 45 ILE H H 1 . . 1 1 45 45 ILE N N 15 . 15.24 . . 0.250 . . . 1 45 ILE H 1 45 ILE N 16603 1 19 DHN . 1 1 46 46 LYS H H 1 . . 1 1 46 46 LYS N N 15 . 10.83 . . 0.250 . . . 1 46 LYS H 1 46 LYS N 16603 1 20 DHN . 1 1 47 47 VAL H H 1 . . 1 1 47 47 VAL N N 15 . 2.07 . . 0.250 . . . 1 47 VAL H 1 47 VAL N 16603 1 21 DHN . 1 1 51 51 GLY H H 1 . . 1 1 51 51 GLY N N 15 . -13.14 . . 0.250 . . . 1 51 GLY H 1 51 GLY N 16603 1 22 DHN . 1 1 52 52 ILE H H 1 . . 1 1 52 52 ILE N N 15 . 14.60 . . 0.250 . . . 1 52 ILE H 1 52 ILE N 16603 1 23 DHN . 1 1 53 53 ILE H H 1 . . 1 1 53 53 ILE N N 15 . 3.55 . . 0.250 . . . 1 53 ILE H 1 53 ILE N 16603 1 24 DHN . 1 1 54 54 GLU H H 1 . . 1 1 54 54 GLU N N 15 . 9.97 . . 0.250 . . . 1 54 GLU H 1 54 GLU N 16603 1 25 DHN . 1 1 55 55 ASP H H 1 . . 1 1 55 55 ASP N N 15 . 8.17 . . 0.250 . . . 1 55 ASP H 1 55 ASP N 16603 1 26 DHN . 1 1 56 56 ALA H H 1 . . 1 1 56 56 ALA N N 15 . 4.44 . . 0.250 . . . 1 56 ALA H 1 56 ALA N 16603 1 27 DHN . 1 1 57 57 ARG H H 1 . . 1 1 57 57 ARG N N 15 . 10.31 . . 0.250 . . . 1 57 ARG H 1 57 ARG N 16603 1 28 DHN . 1 1 69 69 SER H H 1 . . 1 1 69 69 SER N N 15 . -9.16 . . 0.250 . . . 1 69 SER H 1 69 SER N 16603 1 29 DHN . 1 1 70 70 SER H H 1 . . 1 1 70 70 SER N N 15 . -13.24 . . 0.250 . . . 1 70 SER H 1 70 SER N 16603 1 30 DHN . 1 1 71 71 SER H H 1 . . 1 1 71 71 SER N N 15 . 0.71 . . 0.250 . . . 1 71 SER H 1 71 SER N 16603 1 31 DHN . 1 1 72 72 LEU H H 1 . . 1 1 72 72 LEU N N 15 . -0.41 . . 0.250 . . . 1 72 LEU H 1 72 LEU N 16603 1 32 DHN . 1 1 73 73 VAL H H 1 . . 1 1 73 73 VAL N N 15 . -16.60 . . 0.250 . . . 1 73 VAL H 1 73 VAL N 16603 1 33 DHN . 1 1 74 74 THR H H 1 . . 1 1 74 74 THR N N 15 . 0.18 . . 0.250 . . . 1 74 THR H 1 74 THR N 16603 1 34 DHN . 1 1 75 75 GLU H H 1 . . 1 1 75 75 GLU N N 15 . 4.73 . . 0.250 . . . 1 75 GLU H 1 75 GLU N 16603 1 35 DHN . 1 1 76 76 TRP H H 1 . . 1 1 76 76 TRP N N 15 . -14.36 . . 0.250 . . . 1 76 TRP H 1 76 TRP N 16603 1 36 DHN . 1 1 77 77 VAL H H 1 . . 1 1 77 77 VAL N N 15 . -22.16 . . 0.250 . . . 1 77 VAL H 1 77 VAL N 16603 1 37 DHN . 1 1 84 84 GLU H H 1 . . 1 1 84 84 GLU N N 15 . 14.15 . . 0.250 . . . 1 84 GLU H 1 84 GLU N 16603 1 38 DHN . 1 1 85 85 ALA H H 1 . . 1 1 85 85 ALA N N 15 . 21.70 . . 0.250 . . . 1 85 ALA H 1 85 ALA N 16603 1 39 DHN . 1 1 86 86 GLN H H 1 . . 1 1 86 86 GLN N N 15 . 11.26 . . 0.250 . . . 1 86 GLN H 1 86 GLN N 16603 1 40 DHN . 1 1 90 90 ASN H H 1 . . 1 1 90 90 ASN N N 15 . 19.07 . . 0.250 . . . 1 90 ASN H 1 90 ASN N 16603 1 41 DHN . 1 1 91 91 THR H H 1 . . 1 1 91 91 THR N N 15 . 4.29 . . 0.250 . . . 1 91 THR H 1 91 THR N 16603 1 42 DHN . 1 1 92 92 ASP H H 1 . . 1 1 92 92 ASP N N 15 . 21.00 . . 0.250 . . . 1 92 ASP H 1 92 ASP N 16603 1 43 DHN . 1 1 93 93 ILE H H 1 . . 1 1 93 93 ILE N N 15 . 8.89 . . 0.250 . . . 1 93 ILE H 1 93 ILE N 16603 1 44 DHN . 1 1 95 95 GLU H H 1 . . 1 1 95 95 GLU N N 15 . -2.34 . . 0.250 . . . 1 95 GLU H 1 95 GLU N 16603 1 45 DHN . 1 1 96 96 GLU H H 1 . . 1 1 96 96 GLU N N 15 . 19.85 . . 0.250 . . . 1 96 GLU H 1 96 GLU N 16603 1 46 DHN . 1 1 97 97 LEU H H 1 . . 1 1 97 97 LEU N N 15 . 9.52 . . 0.250 . . . 1 97 LEU H 1 97 LEU N 16603 1 47 DHN . 1 1 104 104 ILE H H 1 . . 1 1 104 104 ILE N N 15 . 23.88 . . 0.250 . . . 1 104 ILE H 1 104 ILE N 16603 1 48 DHN . 1 1 106 106 CYS H H 1 . . 1 1 106 106 CYS N N 15 . 23.65 . . 0.250 . . . 1 106 CYS H 1 106 CYS N 16603 1 49 DHN . 1 1 107 107 SER H H 1 . . 1 1 107 107 SER N N 15 . 6.58 . . 0.250 . . . 1 107 SER H 1 107 SER N 16603 1 50 DHN . 1 1 108 108 ILE H H 1 . . 1 1 108 108 ILE N N 15 . 4.98 . . 0.250 . . . 1 108 ILE H 1 108 ILE N 16603 1 51 DHN . 1 1 111 111 GLU H H 1 . . 1 1 111 111 GLU N N 15 . 18.47 . . 0.250 . . . 1 111 GLU H 1 111 GLU N 16603 1 52 DHN . 1 1 113 113 ALA H H 1 . . 1 1 113 113 ALA N N 15 . 29.21 . . 0.250 . . . 1 113 ALA H 1 113 ALA N 16603 1 53 DHN . 1 1 115 115 LYS H H 1 . . 1 1 115 115 LYS N N 15 . 24.40 . . 0.250 . . . 1 115 LYS H 1 115 LYS N 16603 1 54 DHN . 1 1 116 116 ALA H H 1 . . 1 1 116 116 ALA N N 15 . 21.82 . . 0.250 . . . 1 116 ALA H 1 116 ALA N 16603 1 55 DHN . 1 1 119 119 ALA H H 1 . . 1 1 119 119 ALA N N 15 . 13.56 . . 0.250 . . . 1 119 ALA H 1 119 ALA N 16603 1 56 DHN . 1 1 120 120 ASP H H 1 . . 1 1 120 120 ASP N N 15 . 23.08 . . 0.250 . . . 1 120 ASP H 1 120 ASP N 16603 1 57 DHN . 1 1 121 121 TYR H H 1 . . 1 1 121 121 TYR N N 15 . 25.31 . . 0.250 . . . 1 121 TYR H 1 121 TYR N 16603 1 58 DHN . 1 1 122 122 LYS H H 1 . . 1 1 122 122 LYS N N 15 . 29.21 . . 0.250 . . . 1 122 LYS H 1 122 LYS N 16603 1 59 DHN . 1 1 123 123 SER H H 1 . . 1 1 123 123 SER N N 15 . 17.76 . . 0.250 . . . 1 123 SER H 1 123 SER N 16603 1 60 DHN . 1 1 124 124 LYS H H 1 . . 1 1 124 124 LYS N N 15 . 21.00 . . 0.250 . . . 1 124 LYS H 1 124 LYS N 16603 1 61 DHN . 1 1 125 125 ARG H H 1 . . 1 1 125 125 ARG N N 15 . 21.07 . . 0.250 . . . 1 125 ARG H 1 125 ARG N 16603 1 62 DHN . 1 1 126 126 GLU H H 1 . . 1 1 126 126 GLU N N 15 . 1.93 . . 0.250 . . . 1 126 GLU H 1 126 GLU N 16603 1 stop_ save_