data_5804 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5804 _Entry.Title ; Three-disulfide variant of hen lysozyme: C76A/C94A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-05-19 _Entry.Accession_date 2003-05-20 _Entry.Last_release_date 2004-09-14 _Entry.Original_release_date 2004-09-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Atsushi Yokota . . . 5804 2 Kenichi Hirai . . . 5804 3 Hiroyo Miyauchi . . . 5804 4 Yasuo Noda . . . 5804 5 Kyouko Inoue . . . 5804 6 Kazuyuki Akasaka . . . 5804 7 Hideki Tachibana . . . 5804 8 Shin-ichi Segawa . . . 5804 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5804 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 782 5804 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-09-14 2003-05-19 original author . 5804 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5068 'Recombinant hen lysozyme with extra N-terminal Met' 5804 BMRB 5069 'Two-disulfide variant of hen lysozyme: 2SS[6-127, 30-115]' 5804 BMRB 5803 'Three-disulfide variant of hen lysozyme: C64A/C80A' 5804 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5804 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15157100 _Citation.Full_citation . _Citation.Title ; NMR characterization of three-disulfide variants of lysozyme, C64A/C80A, C76A/C94A, and C30A/C115A--a marginally stable state in folded proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 21 _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 6663 _Citation.Page_last 6669 _Citation.Year 2004 _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 Atsushi Yokota . . . 5804 1 2 Kenichi Hirai . . . 5804 1 3 Hiroyo Miyauchi . . . 5804 1 4 Satoshi Iimura . . . 5804 1 5 Yasuo Noda . . . 5804 1 6 Kyouko Inoue . . . 5804 1 7 Kazuyuki Akasaka . . . 5804 1 8 Hideki Tachibana . . . 5804 1 9 Shin-ichi Segawa . . . 5804 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Lysozyme Variants' 5804 1 NMR 5804 1 'Protein Folding' 5804 1 'Three-Disulfide Intermediate' 5804 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5804 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10395829 _Citation.Full_citation ; van den Berg B, Chung EW, Robinson CV, Dobson CM. Characterisation of the dominant oxidative folding intermediate of hen lysozyme. J Mol Biol. 1999 Jul 16;290(3):781-96. ; _Citation.Title 'Characterisation of the dominant oxidative folding intermediate of hen lysozyme.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 290 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 781 _Citation.Page_last 796 _Citation.Year 1999 _Citation.Details ; Reduced denatured lysozyme has been oxidised and refolded at pH values close to neutral in an efficient way by dilution from buffers containing 8.0 M urea, and refolding intermediates were separated by reverse-phase HPLC at pH 2. By using peptic digestion in combination with high-resolution Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry (MS) and tandem MS/MS the dominant intermediate was identified to be des-[76-94]. This species has three of the four native disulphide bonds, but lacks the Cys76-Cys94 disulphide bond which connects the two folding domains in the native protein. Characterisation of des-[76-94] by 2D1H NMR shows that it has a highly native-like structure. This provides an explanation for the accumulation of this species during refolding as direct oxidation to the fully native protein will be restricted by the burial of Cys94 in the protein interior. ; 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 B 'van den Berg' B. . . 5804 2 2 'E W' Chung E. W. . 5804 2 3 'C V' Robinson C. V. . 5804 2 4 'C M' Dobson C. M. . 5804 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5804 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11841203 _Citation.Full_citation ; Noda Y, Yokota A, Horii D, Tominaga T, Tanisaka Y, Tachibana H, Segawa S. NMR structural study of two-disulfide variant of hen lysozyme: 2SS[6-127, 30-115]--a disulfide intermediate with a partly unfolded structure. Biochemistry. 2002 Feb 19;41(7):2130-9. ; _Citation.Title 'NMR structural study of two-disulfide variant of hen lysozyme: 2SS[6-127, 30-115]--a disulfide intermediate with a partly unfolded structure.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 41 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 2130 _Citation.Page_last 2139 _Citation.Year 2002 _Citation.Details ; The 15N-labeled recombinant hen lysozyme and two species of two-disulfide variants, denoted as 2SS[6-127, 30-115] and 2SS[64-80, 76-94], were studied by means of NMR spectroscopy. The former variant contains two disulfide bridges in the alpha-domain, while the latter has one disulfide bridge in the beta-domain and the other one at the interface between two domains. Resonance assignments were performed using 3D TOCSY-HSQC and NOESY-HSQC spectra. The 15N-1H-HSQC spectrum of 2SS[6-127, 30-115] was similar to that of recombinant lysozyme as a whole, although a number of cross-peaks disappeared. On the other hand, the HSQC spectrum of 2SS[64-80, 76-94] was characteristic of unfolded proteins. The structure of 2SS[6-127, 30-115] was thoroughly examined on the basis of NOE contacts determined by NMR spectroscopy. The structure of the alpha-domain was quite similar to that of authentic lysozyme, while the beta-domain was largely unstructured. However, NMR data clearly demonstrated that some residual structures exist in the beta-domain. The beta1 and beta2 strands were maintained stably as an antiparallel beta-sheet. In addition, the residues 55 and 56 were located in the vicinity of the end of the B-helix. Further, the C-helix was properly set with side-chains of I88, V92, K96, and V99 facing toward the hydrophobic core in the alpha-domain. These residual structures inherent in the amino acid sequence were evaluated concerning the folding process of lysozyme. Our experiments imply that the establishment of the backbone conformation ranging from residues 76-99 plays a key role in attaining the cooperativity between two domains required for the folding transition. ; 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 Yasuo Noda Y. . . 5804 3 2 Atsushi Yokota A. . . 5804 3 3 Daisuke Horii D. . . 5804 3 4 Takeshi Tominaga T. . . 5804 3 5 Yoshiaki Tanisaka Y. . . 5804 3 6 Hideki Tachibana H. . . 5804 3 7 Shin-ichi Segawa S. . . 5804 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HEWL _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HEWL _Assembly.Entry_ID 5804 _Assembly.ID 1 _Assembly.Name 'hen egg white lysozyme' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.2.1.17 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5804 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'hen lysozyme CYS mutants, C76A/C94A' 1 $HEWL . . . native . . . . . 5804 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 128 128 SG . . . . . . . . . . 5804 1 2 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 116 116 SG . . . . . . . . . . 5804 1 3 disulfide single . 1 . 1 CYS 65 65 SG . 1 . 1 CYS 81 81 SG . . . . . . . . . . 5804 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'hen egg white lysozyme' system 5804 1 HEWL abbreviation 5804 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Hydrolase(O-Glycosyl) 5804 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HEWL _Entity.Sf_category entity _Entity.Sf_framecode HEWL _Entity.Entry_ID 5804 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'three-disulfide variant of hen lysozyme' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKVFGRCELAAAMKRHGLDN YRGYSLGNWVCAAKFESNFN TQATNRNTDGSTDYGILQIN SRWWCNDGRTPGSRNLANIP CSALLSSDITASVNAAKKIV SDGNGMNAWVAWRNRCKGTD VQAWIRGCRL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14374 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Hen lysozyme with Cys76 and Cys94 replaced by Ala and three disulfide bridges between Cys6 and Cys127, between Cys30 and Cys115, and between Cys64 and Cys80. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID C76A/C94A abbreviation 5804 1 C76A/C94A variant 5804 1 'three-disulfide variant of hen lysozyme' common 5804 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 0 MET . 5804 1 2 1 LYS . 5804 1 3 2 VAL . 5804 1 4 3 PHE . 5804 1 5 4 GLY . 5804 1 6 5 ARG . 5804 1 7 6 CYS . 5804 1 8 7 GLU . 5804 1 9 8 LEU . 5804 1 10 9 ALA . 5804 1 11 10 ALA . 5804 1 12 11 ALA . 5804 1 13 12 MET . 5804 1 14 13 LYS . 5804 1 15 14 ARG . 5804 1 16 15 HIS . 5804 1 17 16 GLY . 5804 1 18 17 LEU . 5804 1 19 18 ASP . 5804 1 20 19 ASN . 5804 1 21 20 TYR . 5804 1 22 21 ARG . 5804 1 23 22 GLY . 5804 1 24 23 TYR . 5804 1 25 24 SER . 5804 1 26 25 LEU . 5804 1 27 26 GLY . 5804 1 28 27 ASN . 5804 1 29 28 TRP . 5804 1 30 29 VAL . 5804 1 31 30 CYS . 5804 1 32 31 ALA . 5804 1 33 32 ALA . 5804 1 34 33 LYS . 5804 1 35 34 PHE . 5804 1 36 35 GLU . 5804 1 37 36 SER . 5804 1 38 37 ASN . 5804 1 39 38 PHE . 5804 1 40 39 ASN . 5804 1 41 40 THR . 5804 1 42 41 GLN . 5804 1 43 42 ALA . 5804 1 44 43 THR . 5804 1 45 44 ASN . 5804 1 46 45 ARG . 5804 1 47 46 ASN . 5804 1 48 47 THR . 5804 1 49 48 ASP . 5804 1 50 49 GLY . 5804 1 51 50 SER . 5804 1 52 51 THR . 5804 1 53 52 ASP . 5804 1 54 53 TYR . 5804 1 55 54 GLY . 5804 1 56 55 ILE . 5804 1 57 56 LEU . 5804 1 58 57 GLN . 5804 1 59 58 ILE . 5804 1 60 59 ASN . 5804 1 61 60 SER . 5804 1 62 61 ARG . 5804 1 63 62 TRP . 5804 1 64 63 TRP . 5804 1 65 64 CYS . 5804 1 66 65 ASN . 5804 1 67 66 ASP . 5804 1 68 67 GLY . 5804 1 69 68 ARG . 5804 1 70 69 THR . 5804 1 71 70 PRO . 5804 1 72 71 GLY . 5804 1 73 72 SER . 5804 1 74 73 ARG . 5804 1 75 74 ASN . 5804 1 76 75 LEU . 5804 1 77 76 ALA . 5804 1 78 77 ASN . 5804 1 79 78 ILE . 5804 1 80 79 PRO . 5804 1 81 80 CYS . 5804 1 82 81 SER . 5804 1 83 82 ALA . 5804 1 84 83 LEU . 5804 1 85 84 LEU . 5804 1 86 85 SER . 5804 1 87 86 SER . 5804 1 88 87 ASP . 5804 1 89 88 ILE . 5804 1 90 89 THR . 5804 1 91 90 ALA . 5804 1 92 91 SER . 5804 1 93 92 VAL . 5804 1 94 93 ASN . 5804 1 95 94 ALA . 5804 1 96 95 ALA . 5804 1 97 96 LYS . 5804 1 98 97 LYS . 5804 1 99 98 ILE . 5804 1 100 99 VAL . 5804 1 101 100 SER . 5804 1 102 101 ASP . 5804 1 103 102 GLY . 5804 1 104 103 ASN . 5804 1 105 104 GLY . 5804 1 106 105 MET . 5804 1 107 106 ASN . 5804 1 108 107 ALA . 5804 1 109 108 TRP . 5804 1 110 109 VAL . 5804 1 111 110 ALA . 5804 1 112 111 TRP . 5804 1 113 112 ARG . 5804 1 114 113 ASN . 5804 1 115 114 ARG . 5804 1 116 115 CYS . 5804 1 117 116 LYS . 5804 1 118 117 GLY . 5804 1 119 118 THR . 5804 1 120 119 ASP . 5804 1 121 120 VAL . 5804 1 122 121 GLN . 5804 1 123 122 ALA . 5804 1 124 123 TRP . 5804 1 125 124 ILE . 5804 1 126 125 ARG . 5804 1 127 126 GLY . 5804 1 128 127 CYS . 5804 1 129 128 ARG . 5804 1 130 129 LEU . 5804 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 5804 1 . LYS 2 2 5804 1 . VAL 3 3 5804 1 . PHE 4 4 5804 1 . GLY 5 5 5804 1 . ARG 6 6 5804 1 . CYS 7 7 5804 1 . GLU 8 8 5804 1 . LEU 9 9 5804 1 . ALA 10 10 5804 1 . ALA 11 11 5804 1 . ALA 12 12 5804 1 . MET 13 13 5804 1 . LYS 14 14 5804 1 . ARG 15 15 5804 1 . HIS 16 16 5804 1 . GLY 17 17 5804 1 . LEU 18 18 5804 1 . ASP 19 19 5804 1 . ASN 20 20 5804 1 . TYR 21 21 5804 1 . ARG 22 22 5804 1 . GLY 23 23 5804 1 . TYR 24 24 5804 1 . SER 25 25 5804 1 . LEU 26 26 5804 1 . GLY 27 27 5804 1 . ASN 28 28 5804 1 . TRP 29 29 5804 1 . VAL 30 30 5804 1 . CYS 31 31 5804 1 . ALA 32 32 5804 1 . ALA 33 33 5804 1 . LYS 34 34 5804 1 . PHE 35 35 5804 1 . GLU 36 36 5804 1 . SER 37 37 5804 1 . ASN 38 38 5804 1 . PHE 39 39 5804 1 . ASN 40 40 5804 1 . THR 41 41 5804 1 . GLN 42 42 5804 1 . ALA 43 43 5804 1 . THR 44 44 5804 1 . ASN 45 45 5804 1 . ARG 46 46 5804 1 . ASN 47 47 5804 1 . THR 48 48 5804 1 . ASP 49 49 5804 1 . GLY 50 50 5804 1 . SER 51 51 5804 1 . THR 52 52 5804 1 . ASP 53 53 5804 1 . TYR 54 54 5804 1 . GLY 55 55 5804 1 . ILE 56 56 5804 1 . LEU 57 57 5804 1 . GLN 58 58 5804 1 . ILE 59 59 5804 1 . ASN 60 60 5804 1 . SER 61 61 5804 1 . ARG 62 62 5804 1 . TRP 63 63 5804 1 . TRP 64 64 5804 1 . CYS 65 65 5804 1 . ASN 66 66 5804 1 . ASP 67 67 5804 1 . GLY 68 68 5804 1 . ARG 69 69 5804 1 . THR 70 70 5804 1 . PRO 71 71 5804 1 . GLY 72 72 5804 1 . SER 73 73 5804 1 . ARG 74 74 5804 1 . ASN 75 75 5804 1 . LEU 76 76 5804 1 . ALA 77 77 5804 1 . ASN 78 78 5804 1 . ILE 79 79 5804 1 . PRO 80 80 5804 1 . CYS 81 81 5804 1 . SER 82 82 5804 1 . ALA 83 83 5804 1 . LEU 84 84 5804 1 . LEU 85 85 5804 1 . SER 86 86 5804 1 . SER 87 87 5804 1 . ASP 88 88 5804 1 . ILE 89 89 5804 1 . THR 90 90 5804 1 . ALA 91 91 5804 1 . SER 92 92 5804 1 . VAL 93 93 5804 1 . ASN 94 94 5804 1 . ALA 95 95 5804 1 . ALA 96 96 5804 1 . LYS 97 97 5804 1 . LYS 98 98 5804 1 . ILE 99 99 5804 1 . VAL 100 100 5804 1 . SER 101 101 5804 1 . ASP 102 102 5804 1 . GLY 103 103 5804 1 . ASN 104 104 5804 1 . GLY 105 105 5804 1 . MET 106 106 5804 1 . ASN 107 107 5804 1 . ALA 108 108 5804 1 . TRP 109 109 5804 1 . VAL 110 110 5804 1 . ALA 111 111 5804 1 . TRP 112 112 5804 1 . ARG 113 113 5804 1 . ASN 114 114 5804 1 . ARG 115 115 5804 1 . CYS 116 116 5804 1 . LYS 117 117 5804 1 . GLY 118 118 5804 1 . THR 119 119 5804 1 . ASP 120 120 5804 1 . VAL 121 121 5804 1 . GLN 122 122 5804 1 . ALA 123 123 5804 1 . TRP 124 124 5804 1 . ILE 125 125 5804 1 . ARG 126 126 5804 1 . GLY 127 127 5804 1 . CYS 128 128 5804 1 . ARG 129 129 5804 1 . LEU 130 130 5804 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 5804 _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 $HEWL . 9031 . . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . 'egg white' . . . . . . . . . . . . . . . . 5804 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 5804 _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 $HEWL . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli AD18 . . . . . . . . . . . . plasmid . . . . . . . . . 5804 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5804 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'three-disulfide variant of hen lysozyme' [U-15N] . . 1 $HEWL . . . 0.3 1.0 mM . . . . 5804 1 stop_ save_ ####################### # Sample conditions # ####################### save_EX-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode EX-cond_1 _Sample_condition_list.Entry_ID 5804 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.8 0.1 na 5804 1 temperature 298 0.1 K 5804 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5804 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5804 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5804 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 5804 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 5804 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5804 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5804 1 3 HOHAHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5804 1 4 '15N 3D-NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5804 1 5 '15N 3D-TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5804 1 6 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5804 1 7 '15N 3D-HSQC-NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5804 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5804 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5804 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5804 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HOHAHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5804 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N 3D-NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5804 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N 3D-TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5804 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5804 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '15N 3D-HSQC-NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5804 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . . . . . . . 5804 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5804 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $EX-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY 1 $sample_1 . 5804 1 2 NOESY 1 $sample_1 . 5804 1 3 HOHAHA 1 $sample_1 . 5804 1 4 '15N 3D-NOESY-HSQC' 1 $sample_1 . 5804 1 5 '15N 3D-TOCSY-HSQC' 1 $sample_1 . 5804 1 6 '1H-15N HSQC' 1 $sample_1 . 5804 1 7 '15N 3D-HSQC-NOESY-HSQC' 1 $sample_1 . 5804 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS H H 1 8.81 0.02 . 1 . . . . 1 . . . 5804 1 2 . 1 1 2 2 LYS HA H 1 4.36 0.02 . 1 . . . . 1 . . . 5804 1 3 . 1 1 3 3 VAL H H 1 8.82 0.02 . 1 . . . . 2 . . . 5804 1 4 . 1 1 3 3 VAL HA H 1 4.82 0.02 . 1 . . . . 2 . . . 5804 1 5 . 1 1 3 3 VAL HB H 1 2.00 0.02 . 1 . . . . 2 . . . 5804 1 6 . 1 1 3 3 VAL HG11 H 1 1.05 0.02 . 2 . . . . 2 . . . 5804 1 7 . 1 1 3 3 VAL HG12 H 1 1.05 0.02 . 2 . . . . 2 . . . 5804 1 8 . 1 1 3 3 VAL HG13 H 1 1.05 0.02 . 2 . . . . 2 . . . 5804 1 9 . 1 1 3 3 VAL HG21 H 1 0.94 0.02 . 2 . . . . 2 . . . 5804 1 10 . 1 1 3 3 VAL HG22 H 1 0.94 0.02 . 2 . . . . 2 . . . 5804 1 11 . 1 1 3 3 VAL HG23 H 1 0.94 0.02 . 2 . . . . 2 . . . 5804 1 12 . 1 1 4 4 PHE H H 1 8.66 0.02 . 1 . . . . 3 . . . 5804 1 13 . 1 1 4 4 PHE HA H 1 4.27 0.02 . 1 . . . . 3 . . . 5804 1 14 . 1 1 4 4 PHE HB2 H 1 3.18 0.02 . 2 . . . . 3 . . . 5804 1 15 . 1 1 4 4 PHE HB3 H 1 2.65 0.02 . 2 . . . . 3 . . . 5804 1 16 . 1 1 4 4 PHE HD1 H 1 6.98 0.02 . 1 . . . . 3 . . . 5804 1 17 . 1 1 4 4 PHE HD2 H 1 6.98 0.02 . 1 . . . . 3 . . . 5804 1 18 . 1 1 4 4 PHE HE1 H 1 7.21 0.02 . 1 . . . . 3 . . . 5804 1 19 . 1 1 4 4 PHE HE2 H 1 7.21 0.02 . 1 . . . . 3 . . . 5804 1 20 . 1 1 4 4 PHE HZ H 1 7.48 0.02 . 1 . . . . 3 . . . 5804 1 21 . 1 1 5 5 GLY H H 1 8.45 0.02 . 1 . . . . 4 . . . 5804 1 22 . 1 1 5 5 GLY HA2 H 1 4.30 0.02 . 2 . . . . 4 . . . 5804 1 23 . 1 1 5 5 GLY HA3 H 1 3.96 0.02 . 2 . . . . 4 . . . 5804 1 24 . 1 1 6 6 ARG H H 1 8.58 0.02 . 1 . . . . 5 . . . 5804 1 25 . 1 1 6 6 ARG HA H 1 3.37 0.02 . 1 . . . . 5 . . . 5804 1 26 . 1 1 6 6 ARG HB2 H 1 2.11 0.02 . 2 . . . . 5 . . . 5804 1 27 . 1 1 6 6 ARG HD2 H 1 3.86 0.02 . 2 . . . . 5 . . . 5804 1 28 . 1 1 6 6 ARG HE H 1 7.58 0.02 . 1 . . . . 5 . . . 5804 1 29 . 1 1 7 7 CYS H H 1 8.72 0.02 . 1 . . . . 6 . . . 5804 1 30 . 1 1 7 7 CYS HA H 1 4.73 0.02 . 1 . . . . 6 . . . 5804 1 31 . 1 1 7 7 CYS HB2 H 1 3.20 0.02 . 2 . . . . 6 . . . 5804 1 32 . 1 1 7 7 CYS HB3 H 1 2.78 0.02 . 2 . . . . 6 . . . 5804 1 33 . 1 1 8 8 GLU H H 1 8.29 0.02 . 1 . . . . 7 . . . 5804 1 34 . 1 1 8 8 GLU HA H 1 4.10 0.02 . 1 . . . . 7 . . . 5804 1 35 . 1 1 8 8 GLU HB2 H 1 2.28 0.02 . 2 . . . . 7 . . . 5804 1 36 . 1 1 8 8 GLU HB3 H 1 2.19 0.02 . 2 . . . . 7 . . . 5804 1 37 . 1 1 8 8 GLU HG2 H 1 2.35 0.02 . 2 . . . . 7 . . . 5804 1 38 . 1 1 8 8 GLU HG3 H 1 2.52 0.02 . 2 . . . . 7 . . . 5804 1 39 . 1 1 9 9 LEU H H 1 8.61 0.02 . 1 . . . . 8 . . . 5804 1 40 . 1 1 9 9 LEU HA H 1 3.75 0.02 . 1 . . . . 8 . . . 5804 1 41 . 1 1 9 9 LEU HB2 H 1 1.59 0.02 . 2 . . . . 8 . . . 5804 1 42 . 1 1 9 9 LEU HG H 1 1.52 0.02 . 1 . . . . 8 . . . 5804 1 43 . 1 1 9 9 LEU HD11 H 1 0.59 0.02 . 2 . . . . 8 . . . 5804 1 44 . 1 1 9 9 LEU HD12 H 1 0.59 0.02 . 2 . . . . 8 . . . 5804 1 45 . 1 1 9 9 LEU HD13 H 1 0.59 0.02 . 2 . . . . 8 . . . 5804 1 46 . 1 1 9 9 LEU HD21 H 1 0.00 0.02 . 2 . . . . 8 . . . 5804 1 47 . 1 1 9 9 LEU HD22 H 1 0.00 0.02 . 2 . . . . 8 . . . 5804 1 48 . 1 1 9 9 LEU HD23 H 1 0.00 0.02 . 2 . . . . 8 . . . 5804 1 49 . 1 1 10 10 ALA H H 1 8.44 0.02 . 1 . . . . 9 . . . 5804 1 50 . 1 1 10 10 ALA HA H 1 3.60 0.02 . 1 . . . . 9 . . . 5804 1 51 . 1 1 10 10 ALA HB1 H 1 1.57 0.02 . 1 . . . . 9 . . . 5804 1 52 . 1 1 10 10 ALA HB2 H 1 1.57 0.02 . 1 . . . . 9 . . . 5804 1 53 . 1 1 10 10 ALA HB3 H 1 1.57 0.02 . 1 . . . . 9 . . . 5804 1 54 . 1 1 11 11 ALA H H 1 8.18 0.02 . 1 . . . . 10 . . . 5804 1 55 . 1 1 11 11 ALA HA H 1 3.98 0.02 . 1 . . . . 10 . . . 5804 1 56 . 1 1 11 11 ALA HB1 H 1 1.56 0.02 . 1 . . . . 10 . . . 5804 1 57 . 1 1 11 11 ALA HB2 H 1 1.56 0.02 . 1 . . . . 10 . . . 5804 1 58 . 1 1 11 11 ALA HB3 H 1 1.56 0.02 . 1 . . . . 10 . . . 5804 1 59 . 1 1 12 12 ALA H H 1 7.78 0.02 . 1 . . . . 11 . . . 5804 1 60 . 1 1 12 12 ALA HA H 1 4.28 0.02 . 1 . . . . 11 . . . 5804 1 61 . 1 1 12 12 ALA HB1 H 1 1.50 0.02 . 1 . . . . 11 . . . 5804 1 62 . 1 1 12 12 ALA HB2 H 1 1.50 0.02 . 1 . . . . 11 . . . 5804 1 63 . 1 1 12 12 ALA HB3 H 1 1.50 0.02 . 1 . . . . 11 . . . 5804 1 64 . 1 1 13 13 MET H H 1 9.18 0.02 . 1 . . . . 12 . . . 5804 1 65 . 1 1 13 13 MET HA H 1 3.43 0.02 . 1 . . . . 12 . . . 5804 1 66 . 1 1 13 13 MET HB2 H 1 1.91 0.02 . 2 . . . . 12 . . . 5804 1 67 . 1 1 13 13 MET HB3 H 1 1.55 0.02 . 2 . . . . 12 . . . 5804 1 68 . 1 1 13 13 MET HG2 H 1 2.74 0.02 . 2 . . . . 12 . . . 5804 1 69 . 1 1 13 13 MET HG3 H 1 1.33 0.02 . 2 . . . . 12 . . . 5804 1 70 . 1 1 13 13 MET HE1 H 1 1.68 0.02 . 1 . . . . 12 . . . 5804 1 71 . 1 1 13 13 MET HE2 H 1 1.68 0.02 . 1 . . . . 12 . . . 5804 1 72 . 1 1 13 13 MET HE3 H 1 1.68 0.02 . 1 . . . . 12 . . . 5804 1 73 . 1 1 14 14 LYS H H 1 8.55 0.02 . 1 . . . . 13 . . . 5804 1 74 . 1 1 14 14 LYS HA H 1 3.98 0.02 . 1 . . . . 13 . . . 5804 1 75 . 1 1 14 14 LYS HB2 H 1 2.20 0.02 . 2 . . . . 13 . . . 5804 1 76 . 1 1 14 14 LYS HB3 H 1 1.86 0.02 . 2 . . . . 13 . . . 5804 1 77 . 1 1 14 14 LYS HG2 H 1 1.46 0.02 . 2 . . . . 13 . . . 5804 1 78 . 1 1 14 14 LYS HD2 H 1 1.74 0.02 . 2 . . . . 13 . . . 5804 1 79 . 1 1 14 14 LYS HD3 H 1 3.02 0.02 . 2 . . . . 13 . . . 5804 1 80 . 1 1 15 15 ARG H H 1 8.28 0.02 . 1 . . . . 14 . . . 5804 1 81 . 1 1 15 15 ARG HA H 1 4.12 0.02 . 1 . . . . 14 . . . 5804 1 82 . 1 1 15 15 ARG HB2 H 1 1.97 0.02 . 2 . . . . 14 . . . 5804 1 83 . 1 1 15 15 ARG HD2 H 1 3.14 0.02 . 2 . . . . 14 . . . 5804 1 84 . 1 1 15 15 ARG HE H 1 7.15 0.02 . 1 . . . . 14 . . . 5804 1 85 . 1 1 16 16 HIS H H 1 7.35 0.02 . 1 . . . . 15 . . . 5804 1 86 . 1 1 16 16 HIS HA H 1 4.58 0.02 . 1 . . . . 15 . . . 5804 1 87 . 1 1 16 16 HIS HB2 H 1 3.73 0.02 . 2 . . . . 15 . . . 5804 1 88 . 1 1 16 16 HIS HB3 H 1 2.57 0.02 . 2 . . . . 15 . . . 5804 1 89 . 1 1 16 16 HIS HD2 H 1 7.54 0.02 . 1 . . . . 15 . . . 5804 1 90 . 1 1 16 16 HIS HE1 H 1 8.86 0.02 . 1 . . . . 15 . . . 5804 1 91 . 1 1 17 17 GLY H H 1 7.62 0.02 . 1 . . . . 16 . . . 5804 1 92 . 1 1 17 17 GLY HA2 H 1 3.98 0.02 . 2 . . . . 16 . . . 5804 1 93 . 1 1 17 17 GLY HA3 H 1 4.13 0.02 . 2 . . . . 16 . . . 5804 1 94 . 1 1 18 18 LEU H H 1 7.19 0.02 . 1 . . . . 17 . . . 5804 1 95 . 1 1 18 18 LEU HA H 1 3.93 0.02 . 1 . . . . 17 . . . 5804 1 96 . 1 1 18 18 LEU HB2 H 1 0.73 0.02 . 2 . . . . 17 . . . 5804 1 97 . 1 1 18 18 LEU HB3 H 1 0.29 0.02 . 2 . . . . 17 . . . 5804 1 98 . 1 1 18 18 LEU HG H 1 0.69 0.02 . 1 . . . . 17 . . . 5804 1 99 . 1 1 18 18 LEU HD11 H 1 -0.68 0.02 . 2 . . . . 17 . . . 5804 1 100 . 1 1 18 18 LEU HD12 H 1 -0.68 0.02 . 2 . . . . 17 . . . 5804 1 101 . 1 1 18 18 LEU HD13 H 1 -0.68 0.02 . 2 . . . . 17 . . . 5804 1 102 . 1 1 18 18 LEU HD21 H 1 -0.10 0.02 . 2 . . . . 17 . . . 5804 1 103 . 1 1 18 18 LEU HD22 H 1 -0.10 0.02 . 2 . . . . 17 . . . 5804 1 104 . 1 1 18 18 LEU HD23 H 1 -0.10 0.02 . 2 . . . . 17 . . . 5804 1 105 . 1 1 19 19 ASP H H 1 8.80 0.02 . 1 . . . . 18 . . . 5804 1 106 . 1 1 19 19 ASP HA H 1 4.25 0.02 . 1 . . . . 18 . . . 5804 1 107 . 1 1 19 19 ASP HB2 H 1 3.01 0.02 . 2 . . . . 18 . . . 5804 1 108 . 1 1 19 19 ASP HB3 H 1 2.39 0.02 . 2 . . . . 18 . . . 5804 1 109 . 1 1 20 20 ASN H H 1 8.41 0.02 . 1 . . . . 19 . . . 5804 1 110 . 1 1 20 20 ASN HA H 1 3.95 0.02 . 1 . . . . 19 . . . 5804 1 111 . 1 1 20 20 ASN HB2 H 1 2.85 0.02 . 2 . . . . 19 . . . 5804 1 112 . 1 1 20 20 ASN HB3 H 1 3.05 0.02 . 2 . . . . 19 . . . 5804 1 113 . 1 1 20 20 ASN HD21 H 1 7.47 0.02 . 2 . . . . 19 . . . 5804 1 114 . 1 1 20 20 ASN HD22 H 1 6.63 0.02 . 2 . . . . 19 . . . 5804 1 115 . 1 1 21 21 TYR H H 1 8.13 0.02 . 1 . . . . 20 . . . 5804 1 116 . 1 1 21 21 TYR HA H 1 4.21 0.02 . 1 . . . . 20 . . . 5804 1 117 . 1 1 21 21 TYR HB2 H 1 3.04 0.02 . 2 . . . . 20 . . . 5804 1 118 . 1 1 21 21 TYR HB3 H 1 3.21 0.02 . 2 . . . . 20 . . . 5804 1 119 . 1 1 21 21 TYR HD1 H 1 7.17 0.02 . 1 . . . . 20 . . . 5804 1 120 . 1 1 21 21 TYR HD2 H 1 7.17 0.02 . 1 . . . . 20 . . . 5804 1 121 . 1 1 21 21 TYR HE1 H 1 6.94 0.02 . 1 . . . . 20 . . . 5804 1 122 . 1 1 21 21 TYR HE2 H 1 6.94 0.02 . 1 . . . . 20 . . . 5804 1 123 . 1 1 22 22 ARG H H 1 9.01 0.02 . 1 . . . . 21 . . . 5804 1 124 . 1 1 22 22 ARG HA H 1 3.63 0.02 . 1 . . . . 21 . . . 5804 1 125 . 1 1 22 22 ARG HB2 H 1 1.90 0.02 . 2 . . . . 21 . . . 5804 1 126 . 1 1 22 22 ARG HB3 H 1 2.23 0.02 . 2 . . . . 21 . . . 5804 1 127 . 1 1 22 22 ARG HG2 H 1 1.20 0.02 . 2 . . . . 21 . . . 5804 1 128 . 1 1 22 22 ARG HG3 H 1 1.39 0.02 . 2 . . . . 21 . . . 5804 1 129 . 1 1 22 22 ARG HD2 H 1 3.06 0.02 . 2 . . . . 21 . . . 5804 1 130 . 1 1 22 22 ARG HE H 1 7.13 0.02 . 1 . . . . 21 . . . 5804 1 131 . 1 1 23 23 GLY H H 1 7.63 0.02 . 1 . . . . 22 . . . 5804 1 132 . 1 1 23 23 GLY HA2 H 1 3.87 0.02 . 2 . . . . 22 . . . 5804 1 133 . 1 1 23 23 GLY HA3 H 1 3.49 0.02 . 2 . . . . 22 . . . 5804 1 134 . 1 1 24 24 TYR H H 1 7.67 0.02 . 1 . . . . 23 . . . 5804 1 135 . 1 1 24 24 TYR HA H 1 4.54 0.02 . 1 . . . . 23 . . . 5804 1 136 . 1 1 24 24 TYR HB2 H 1 3.30 0.02 . 2 . . . . 23 . . . 5804 1 137 . 1 1 24 24 TYR HB3 H 1 2.46 0.02 . 2 . . . . 23 . . . 5804 1 138 . 1 1 24 24 TYR HD1 H 1 7.02 0.02 . 1 . . . . 23 . . . 5804 1 139 . 1 1 24 24 TYR HD2 H 1 7.02 0.02 . 1 . . . . 23 . . . 5804 1 140 . 1 1 24 24 TYR HE1 H 1 6.71 0.02 . 1 . . . . 23 . . . 5804 1 141 . 1 1 24 24 TYR HE2 H 1 6.71 0.02 . 1 . . . . 23 . . . 5804 1 142 . 1 1 25 25 SER H H 1 9.09 0.02 . 1 . . . . 24 . . . 5804 1 143 . 1 1 25 25 SER HA H 1 4.51 0.02 . 1 . . . . 24 . . . 5804 1 144 . 1 1 25 25 SER HB2 H 1 4.20 0.02 . 2 . . . . 24 . . . 5804 1 145 . 1 1 25 25 SER HB3 H 1 4.37 0.02 . 2 . . . . 24 . . . 5804 1 146 . 1 1 26 26 LEU H H 1 9.10 0.02 . 1 . . . . 25 . . . 5804 1 147 . 1 1 26 26 LEU HA H 1 4.38 0.02 . 1 . . . . 25 . . . 5804 1 148 . 1 1 26 26 LEU HB2 H 1 1.91 0.02 . 2 . . . . 25 . . . 5804 1 149 . 1 1 26 26 LEU HG H 1 1.61 0.02 . 1 . . . . 25 . . . 5804 1 150 . 1 1 26 26 LEU HD11 H 1 0.87 0.02 . 2 . . . . 25 . . . 5804 1 151 . 1 1 26 26 LEU HD12 H 1 0.87 0.02 . 2 . . . . 25 . . . 5804 1 152 . 1 1 26 26 LEU HD13 H 1 0.87 0.02 . 2 . . . . 25 . . . 5804 1 153 . 1 1 26 26 LEU HD21 H 1 1.00 0.02 . 2 . . . . 25 . . . 5804 1 154 . 1 1 26 26 LEU HD22 H 1 1.00 0.02 . 2 . . . . 25 . . . 5804 1 155 . 1 1 26 26 LEU HD23 H 1 1.00 0.02 . 2 . . . . 25 . . . 5804 1 156 . 1 1 27 27 GLY H H 1 9.65 0.02 . 1 . . . . 26 . . . 5804 1 157 . 1 1 27 27 GLY HA2 H 1 4.17 0.02 . 2 . . . . 26 . . . 5804 1 158 . 1 1 27 27 GLY HA3 H 1 3.66 0.02 . 2 . . . . 26 . . . 5804 1 159 . 1 1 28 28 ASN H H 1 8.18 0.02 . 1 . . . . 27 . . . 5804 1 160 . 1 1 28 28 ASN HA H 1 4.18 0.02 . 1 . . . . 27 . . . 5804 1 161 . 1 1 28 28 ASN HB2 H 1 2.85 0.02 . 2 . . . . 27 . . . 5804 1 162 . 1 1 28 28 ASN HB3 H 1 2.28 0.02 . 2 . . . . 27 . . . 5804 1 163 . 1 1 28 28 ASN HD21 H 1 7.81 0.02 . 2 . . . . 27 . . . 5804 1 164 . 1 1 28 28 ASN HD22 H 1 7.75 0.02 . 2 . . . . 27 . . . 5804 1 165 . 1 1 29 29 TRP H H 1 7.16 0.02 . 1 . . . . 28 . . . 5804 1 166 . 1 1 29 29 TRP HA H 1 3.76 0.02 . 1 . . . . 28 . . . 5804 1 167 . 1 1 29 29 TRP HB2 H 1 3.26 0.02 . 2 . . . . 28 . . . 5804 1 168 . 1 1 29 29 TRP HB3 H 1 3.19 0.02 . 2 . . . . 28 . . . 5804 1 169 . 1 1 29 29 TRP HD1 H 1 7.24 0.02 . 1 . . . . 28 . . . 5804 1 170 . 1 1 29 29 TRP HE1 H 1 9.32 0.02 . 1 . . . . 28 . . . 5804 1 171 . 1 1 29 29 TRP HE3 H 1 6.68 0.02 . 1 . . . . 28 . . . 5804 1 172 . 1 1 29 29 TRP HZ2 H 1 7.43 0.02 . 1 . . . . 28 . . . 5804 1 173 . 1 1 29 29 TRP HZ3 H 1 6.16 0.02 . 1 . . . . 28 . . . 5804 1 174 . 1 1 29 29 TRP HH2 H 1 6.74 0.02 . 1 . . . . 28 . . . 5804 1 175 . 1 1 30 30 VAL H H 1 7.58 0.02 . 1 . . . . 29 . . . 5804 1 176 . 1 1 30 30 VAL HA H 1 3.44 0.02 . 1 . . . . 29 . . . 5804 1 177 . 1 1 30 30 VAL HB H 1 1.94 0.02 . 1 . . . . 29 . . . 5804 1 178 . 1 1 30 30 VAL HG11 H 1 1.26 0.02 . 2 . . . . 29 . . . 5804 1 179 . 1 1 30 30 VAL HG12 H 1 1.26 0.02 . 2 . . . . 29 . . . 5804 1 180 . 1 1 30 30 VAL HG13 H 1 1.26 0.02 . 2 . . . . 29 . . . 5804 1 181 . 1 1 30 30 VAL HG21 H 1 0.94 0.02 . 2 . . . . 29 . . . 5804 1 182 . 1 1 30 30 VAL HG22 H 1 0.94 0.02 . 2 . . . . 29 . . . 5804 1 183 . 1 1 30 30 VAL HG23 H 1 0.94 0.02 . 2 . . . . 29 . . . 5804 1 184 . 1 1 31 31 CYS H H 1 8.03 0.02 . 1 . . . . 30 . . . 5804 1 185 . 1 1 31 31 CYS HA H 1 2.49 0.02 . 1 . . . . 30 . . . 5804 1 186 . 1 1 31 31 CYS HB2 H 1 2.94 0.02 . 2 . . . . 30 . . . 5804 1 187 . 1 1 31 31 CYS HB3 H 1 2.60 0.02 . 2 . . . . 30 . . . 5804 1 188 . 1 1 32 32 ALA H H 1 8.16 0.02 . 1 . . . . 31 . . . 5804 1 189 . 1 1 32 32 ALA HA H 1 3.70 0.02 . 1 . . . . 31 . . . 5804 1 190 . 1 1 32 32 ALA HB1 H 1 1.00 0.02 . 1 . . . . 31 . . . 5804 1 191 . 1 1 32 32 ALA HB2 H 1 1.00 0.02 . 1 . . . . 31 . . . 5804 1 192 . 1 1 32 32 ALA HB3 H 1 1.00 0.02 . 1 . . . . 31 . . . 5804 1 193 . 1 1 33 33 ALA H H 1 7.60 0.02 . 1 . . . . 32 . . . 5804 1 194 . 1 1 33 33 ALA HA H 1 4.02 0.02 . 1 . . . . 32 . . . 5804 1 195 . 1 1 33 33 ALA HB1 H 1 1.32 0.02 . 1 . . . . 32 . . . 5804 1 196 . 1 1 33 33 ALA HB2 H 1 1.32 0.02 . 1 . . . . 32 . . . 5804 1 197 . 1 1 33 33 ALA HB3 H 1 1.32 0.02 . 1 . . . . 32 . . . 5804 1 198 . 1 1 34 34 LYS H H 1 7.97 0.02 . 1 . . . . 33 . . . 5804 1 199 . 1 1 34 34 LYS HA H 1 2.53 0.02 . 1 . . . . 33 . . . 5804 1 200 . 1 1 34 34 LYS HB2 H 1 1.07 0.02 . 2 . . . . 33 . . . 5804 1 201 . 1 1 34 34 LYS HG2 H 1 0.44 0.02 . 2 . . . . 33 . . . 5804 1 202 . 1 1 34 34 LYS HG3 H 1 -0.50 0.02 . 2 . . . . 33 . . . 5804 1 203 . 1 1 34 34 LYS HD2 H 1 0.71 0.02 . 2 . . . . 33 . . . 5804 1 204 . 1 1 34 34 LYS HD3 H 1 0.63 0.02 . 2 . . . . 33 . . . 5804 1 205 . 1 1 34 34 LYS HE2 H 1 2.66 0.02 . 2 . . . . 33 . . . 5804 1 206 . 1 1 34 34 LYS HE3 H 1 2.31 0.02 . 2 . . . . 33 . . . 5804 1 207 . 1 1 34 34 LYS HZ1 H 1 7.33 0.02 . 1 . . . . 33 . . . 5804 1 208 . 1 1 34 34 LYS HZ2 H 1 7.33 0.02 . 1 . . . . 33 . . . 5804 1 209 . 1 1 34 34 LYS HZ3 H 1 7.33 0.02 . 1 . . . . 33 . . . 5804 1 210 . 1 1 35 35 PHE H H 1 7.39 0.02 . 1 . . . . 34 . . . 5804 1 211 . 1 1 35 35 PHE HA H 1 4.31 0.02 . 1 . . . . 34 . . . 5804 1 212 . 1 1 35 35 PHE HB2 H 1 2.27 0.02 . 2 . . . . 34 . . . 5804 1 213 . 1 1 35 35 PHE HB3 H 1 3.18 0.02 . 2 . . . . 34 . . . 5804 1 214 . 1 1 35 35 PHE HD1 H 1 7.22 0.02 . 1 . . . . 34 . . . 5804 1 215 . 1 1 35 35 PHE HD2 H 1 7.22 0.02 . 1 . . . . 34 . . . 5804 1 216 . 1 1 35 35 PHE HE1 H 1 7.36 0.02 . 1 . . . . 34 . . . 5804 1 217 . 1 1 35 35 PHE HE2 H 1 7.36 0.02 . 1 . . . . 34 . . . 5804 1 218 . 1 1 35 35 PHE HZ H 1 7.49 0.02 . 1 . . . . 34 . . . 5804 1 219 . 1 1 36 36 GLU H H 1 8.65 0.02 . 1 . . . . 35 . . . 5804 1 220 . 1 1 36 36 GLU HA H 1 4.42 0.02 . 1 . . . . 35 . . . 5804 1 221 . 1 1 36 36 GLU HB2 H 1 2.08 0.02 . 2 . . . . 35 . . . 5804 1 222 . 1 1 37 37 SER H H 1 8.03 0.02 . 1 . . . . 36 . . . 5804 1 223 . 1 1 37 37 SER HA H 1 4.57 0.02 . 1 . . . . 36 . . . 5804 1 224 . 1 1 37 37 SER HB2 H 1 4.42 0.02 . 2 . . . . 36 . . . 5804 1 225 . 1 1 37 37 SER HB3 H 1 3.58 0.02 . 2 . . . . 36 . . . 5804 1 226 . 1 1 38 38 ASN H H 1 8.17 0.02 . 1 . . . . 37 . . . 5804 1 227 . 1 1 38 38 ASN HA H 1 4.53 0.02 . 1 . . . . 37 . . . 5804 1 228 . 1 1 38 38 ASN HB2 H 1 3.30 0.02 . 2 . . . . 37 . . . 5804 1 229 . 1 1 38 38 ASN HB3 H 1 2.46 0.02 . 2 . . . . 37 . . . 5804 1 230 . 1 1 38 38 ASN HD21 H 1 7.38 0.02 . 2 . . . . 37 . . . 5804 1 231 . 1 1 38 38 ASN HD22 H 1 6.74 0.02 . 2 . . . . 37 . . . 5804 1 232 . 1 1 39 39 PHE H H 1 7.37 0.02 . 1 . . . . 38 . . . 5804 1 233 . 1 1 39 39 PHE HA H 1 3.87 0.02 . 1 . . . . 38 . . . 5804 1 234 . 1 1 39 39 PHE HB2 H 1 3.62 0.02 . 2 . . . . 38 . . . 5804 1 235 . 1 1 39 39 PHE HD1 H 1 6.95 0.02 . 1 . . . . 38 . . . 5804 1 236 . 1 1 39 39 PHE HD2 H 1 6.95 0.02 . 1 . . . . 38 . . . 5804 1 237 . 1 1 39 39 PHE HE1 H 1 7.41 0.02 . 1 . . . . 38 . . . 5804 1 238 . 1 1 39 39 PHE HE2 H 1 7.41 0.02 . 1 . . . . 38 . . . 5804 1 239 . 1 1 39 39 PHE HZ H 1 6.95 0.02 . 1 . . . . 38 . . . 5804 1 240 . 1 1 40 40 ASN H H 1 7.60 0.02 . 1 . . . . 39 . . . 5804 1 241 . 1 1 40 40 ASN HA H 1 4.95 0.02 . 1 . . . . 39 . . . 5804 1 242 . 1 1 40 40 ASN HB2 H 1 3.44 0.02 . 2 . . . . 39 . . . 5804 1 243 . 1 1 40 40 ASN HB3 H 1 2.97 0.02 . 2 . . . . 39 . . . 5804 1 244 . 1 1 40 40 ASN HD21 H 1 7.62 0.02 . 2 . . . . 39 . . . 5804 1 245 . 1 1 40 40 ASN HD22 H 1 7.03 0.02 . 2 . . . . 39 . . . 5804 1 246 . 1 1 42 42 GLN H H 1 8.08 0.02 . 1 . . . . 41 . . . 5804 1 247 . 1 1 42 42 GLN HA H 1 4.51 0.02 . 1 . . . . 41 . . . 5804 1 248 . 1 1 42 42 GLN HB2 H 1 2.46 0.02 . 2 . . . . 41 . . . 5804 1 249 . 1 1 42 42 GLN HB3 H 1 1.89 0.02 . 2 . . . . 41 . . . 5804 1 250 . 1 1 42 42 GLN HE21 H 1 7.66 0.02 . 2 . . . . 41 . . . 5804 1 251 . 1 1 42 42 GLN HE22 H 1 6.84 0.02 . 2 . . . . 41 . . . 5804 1 252 . 1 1 43 43 ALA H H 1 6.86 0.02 . 1 . . . . 42 . . . 5804 1 253 . 1 1 43 43 ALA HA H 1 4.11 0.02 . 1 . . . . 42 . . . 5804 1 254 . 1 1 43 43 ALA HB1 H 1 1.34 0.02 . 1 . . . . 42 . . . 5804 1 255 . 1 1 43 43 ALA HB2 H 1 1.34 0.02 . 1 . . . . 42 . . . 5804 1 256 . 1 1 43 43 ALA HB3 H 1 1.34 0.02 . 1 . . . . 42 . . . 5804 1 257 . 1 1 44 44 THR H H 1 8.37 0.02 . 1 . . . . 43 . . . 5804 1 258 . 1 1 44 44 THR HA H 1 5.11 0.02 . 1 . . . . 43 . . . 5804 1 259 . 1 1 44 44 THR HB H 1 3.71 0.02 . 1 . . . . 43 . . . 5804 1 260 . 1 1 44 44 THR HG21 H 1 1.03 0.02 . 1 . . . . 43 . . . 5804 1 261 . 1 1 44 44 THR HG22 H 1 1.03 0.02 . 1 . . . . 43 . . . 5804 1 262 . 1 1 44 44 THR HG23 H 1 1.03 0.02 . 1 . . . . 43 . . . 5804 1 263 . 1 1 45 45 ASN H H 1 8.18 0.02 . 1 . . . . 44 . . . 5804 1 264 . 1 1 45 45 ASN HA H 1 5.00 0.02 . 1 . . . . 44 . . . 5804 1 265 . 1 1 45 45 ASN HB2 H 1 2.69 0.02 . 2 . . . . 44 . . . 5804 1 266 . 1 1 45 45 ASN HD21 H 1 7.42 0.02 . 2 . . . . 44 . . . 5804 1 267 . 1 1 45 45 ASN HD22 H 1 6.91 0.02 . 2 . . . . 44 . . . 5804 1 268 . 1 1 46 46 ARG H H 1 8.91 0.02 . 1 . . . . 45 . . . 5804 1 269 . 1 1 46 46 ARG HA H 1 4.50 0.02 . 1 . . . . 45 . . . 5804 1 270 . 1 1 46 46 ARG HB2 H 1 1.69 0.02 . 2 . . . . 45 . . . 5804 1 271 . 1 1 46 46 ARG HB3 H 1 1.82 0.02 . 2 . . . . 45 . . . 5804 1 272 . 1 1 46 46 ARG HG2 H 1 1.62 0.02 . 2 . . . . 45 . . . 5804 1 273 . 1 1 46 46 ARG HD2 H 1 3.13 0.02 . 2 . . . . 45 . . . 5804 1 274 . 1 1 46 46 ARG HE H 1 7.08 0.02 . 1 . . . . 45 . . . 5804 1 275 . 1 1 47 47 ASN H H 1 8.97 0.02 . 1 . . . . 46 . . . 5804 1 276 . 1 1 47 47 ASN HA H 1 5.11 0.02 . 1 . . . . 46 . . . 5804 1 277 . 1 1 47 47 ASN HB2 H 1 2.82 0.02 . 2 . . . . 46 . . . 5804 1 278 . 1 1 47 47 ASN HB3 H 1 2.89 0.02 . 2 . . . . 46 . . . 5804 1 279 . 1 1 47 47 ASN HD21 H 1 6.96 0.02 . 2 . . . . 46 . . . 5804 1 280 . 1 1 47 47 ASN HD22 H 1 6.83 0.02 . 2 . . . . 46 . . . 5804 1 281 . 1 1 48 48 THR H H 1 8.89 0.02 . 1 . . . . 47 . . . 5804 1 282 . 1 1 48 48 THR HA H 1 4.08 0.02 . 1 . . . . 47 . . . 5804 1 283 . 1 1 48 48 THR HB H 1 4.34 0.02 . 1 . . . . 47 . . . 5804 1 284 . 1 1 48 48 THR HG21 H 1 1.35 0.02 . 1 . . . . 47 . . . 5804 1 285 . 1 1 48 48 THR HG22 H 1 1.35 0.02 . 1 . . . . 47 . . . 5804 1 286 . 1 1 48 48 THR HG23 H 1 1.35 0.02 . 1 . . . . 47 . . . 5804 1 287 . 1 1 49 49 ASP H H 1 7.83 0.02 . 1 . . . . 48 . . . 5804 1 288 . 1 1 49 49 ASP HA H 1 4.55 0.02 . 1 . . . . 48 . . . 5804 1 289 . 1 1 49 49 ASP HB2 H 1 2.66 0.02 . 2 . . . . 48 . . . 5804 1 290 . 1 1 49 49 ASP HB3 H 1 3.08 0.02 . 2 . . . . 48 . . . 5804 1 291 . 1 1 50 50 GLY H H 1 7.94 0.02 . 1 . . . . 49 . . . 5804 1 292 . 1 1 50 50 GLY HA2 H 1 4.32 0.02 . 2 . . . . 49 . . . 5804 1 293 . 1 1 50 50 GLY HA3 H 1 3.75 0.02 . 2 . . . . 49 . . . 5804 1 294 . 1 1 51 51 SER H H 1 8.30 0.02 . 1 . . . . 50 . . . 5804 1 295 . 1 1 51 51 SER HA H 1 4.55 0.02 . 1 . . . . 50 . . . 5804 1 296 . 1 1 51 51 SER HB2 H 1 3.83 0.02 . 2 . . . . 50 . . . 5804 1 297 . 1 1 51 51 SER HB3 H 1 4.12 0.02 . 2 . . . . 50 . . . 5804 1 298 . 1 1 52 52 THR H H 1 9.24 0.02 . 1 . . . . 51 . . . 5804 1 299 . 1 1 52 52 THR HA H 1 4.88 0.02 . 1 . . . . 51 . . . 5804 1 300 . 1 1 52 52 THR HB H 1 3.74 0.02 . 1 . . . . 51 . . . 5804 1 301 . 1 1 52 52 THR HG21 H 1 0.26 0.02 . 1 . . . . 51 . . . 5804 1 302 . 1 1 52 52 THR HG22 H 1 0.26 0.02 . 1 . . . . 51 . . . 5804 1 303 . 1 1 52 52 THR HG23 H 1 0.26 0.02 . 1 . . . . 51 . . . 5804 1 304 . 1 1 53 53 ASP H H 1 8.74 0.02 . 1 . . . . 52 . . . 5804 1 305 . 1 1 53 53 ASP HA H 1 5.29 0.02 . 1 . . . . 52 . . . 5804 1 306 . 1 1 53 53 ASP HB2 H 1 2.64 0.02 . 2 . . . . 52 . . . 5804 1 307 . 1 1 53 53 ASP HB3 H 1 1.99 0.02 . 2 . . . . 52 . . . 5804 1 308 . 1 1 54 54 TYR H H 1 9.11 0.02 . 1 . . . . 53 . . . 5804 1 309 . 1 1 54 54 TYR HA H 1 4.78 0.02 . 1 . . . . 53 . . . 5804 1 310 . 1 1 54 54 TYR HB2 H 1 2.94 0.02 . 2 . . . . 53 . . . 5804 1 311 . 1 1 54 54 TYR HB3 H 1 2.62 0.02 . 2 . . . . 53 . . . 5804 1 312 . 1 1 54 54 TYR HD1 H 1 7.08 0.02 . 1 . . . . 53 . . . 5804 1 313 . 1 1 54 54 TYR HD2 H 1 7.08 0.02 . 1 . . . . 53 . . . 5804 1 314 . 1 1 54 54 TYR HE1 H 1 6.83 0.02 . 1 . . . . 53 . . . 5804 1 315 . 1 1 54 54 TYR HE2 H 1 6.83 0.02 . 1 . . . . 53 . . . 5804 1 316 . 1 1 55 55 GLY H H 1 9.21 0.02 . 1 . . . . 54 . . . 5804 1 317 . 1 1 55 55 GLY HA2 H 1 4.48 0.02 . 2 . . . . 54 . . . 5804 1 318 . 1 1 55 55 GLY HA3 H 1 4.07 0.02 . 2 . . . . 54 . . . 5804 1 319 . 1 1 56 56 ILE H H 1 9.46 0.02 . 1 . . . . 55 . . . 5804 1 320 . 1 1 56 56 ILE HA H 1 4.28 0.02 . 1 . . . . 55 . . . 5804 1 321 . 1 1 56 56 ILE HB H 1 1.64 0.02 . 1 . . . . 55 . . . 5804 1 322 . 1 1 56 56 ILE HG12 H 1 1.09 0.02 . 2 . . . . 55 . . . 5804 1 323 . 1 1 56 56 ILE HG13 H 1 1.50 0.02 . 2 . . . . 55 . . . 5804 1 324 . 1 1 56 56 ILE HG21 H 1 0.92 0.02 . 1 . . . . 55 . . . 5804 1 325 . 1 1 56 56 ILE HG22 H 1 0.92 0.02 . 1 . . . . 55 . . . 5804 1 326 . 1 1 56 56 ILE HG23 H 1 0.92 0.02 . 1 . . . . 55 . . . 5804 1 327 . 1 1 56 56 ILE HD11 H 1 0.75 0.02 . 1 . . . . 55 . . . 5804 1 328 . 1 1 56 56 ILE HD12 H 1 0.75 0.02 . 1 . . . . 55 . . . 5804 1 329 . 1 1 56 56 ILE HD13 H 1 0.75 0.02 . 1 . . . . 55 . . . 5804 1 330 . 1 1 57 57 LEU H H 1 9.16 0.02 . 1 . . . . 56 . . . 5804 1 331 . 1 1 57 57 LEU HA H 1 4.44 0.02 . 1 . . . . 56 . . . 5804 1 332 . 1 1 57 57 LEU HB2 H 1 1.79 0.02 . 2 . . . . 56 . . . 5804 1 333 . 1 1 57 57 LEU HB3 H 1 1.52 0.02 . 2 . . . . 56 . . . 5804 1 334 . 1 1 57 57 LEU HG H 1 1.20 0.02 . 1 . . . . 56 . . . 5804 1 335 . 1 1 57 57 LEU HD11 H 1 0.53 0.02 . 2 . . . . 56 . . . 5804 1 336 . 1 1 57 57 LEU HD12 H 1 0.53 0.02 . 2 . . . . 56 . . . 5804 1 337 . 1 1 57 57 LEU HD13 H 1 0.53 0.02 . 2 . . . . 56 . . . 5804 1 338 . 1 1 57 57 LEU HD21 H 1 0.34 0.02 . 2 . . . . 56 . . . 5804 1 339 . 1 1 57 57 LEU HD22 H 1 0.34 0.02 . 2 . . . . 56 . . . 5804 1 340 . 1 1 57 57 LEU HD23 H 1 0.34 0.02 . 2 . . . . 56 . . . 5804 1 341 . 1 1 58 58 GLN H H 1 7.98 0.02 . 1 . . . . 57 . . . 5804 1 342 . 1 1 58 58 GLN HA H 1 3.38 0.02 . 1 . . . . 57 . . . 5804 1 343 . 1 1 58 58 GLN HB2 H 1 2.20 0.02 . 2 . . . . 57 . . . 5804 1 344 . 1 1 58 58 GLN HG2 H 1 0.82 0.02 . 2 . . . . 57 . . . 5804 1 345 . 1 1 58 58 GLN HE21 H 1 5.24 0.02 . 2 . . . . 57 . . . 5804 1 346 . 1 1 58 58 GLN HE22 H 1 8.33 0.02 . 2 . . . . 57 . . . 5804 1 347 . 1 1 59 59 ILE H H 1 7.73 0.02 . 1 . . . . 58 . . . 5804 1 348 . 1 1 59 59 ILE HA H 1 4.05 0.02 . 1 . . . . 58 . . . 5804 1 349 . 1 1 59 59 ILE HB H 1 2.04 0.02 . 1 . . . . 58 . . . 5804 1 350 . 1 1 59 59 ILE HG21 H 1 0.91 0.02 . 1 . . . . 58 . . . 5804 1 351 . 1 1 59 59 ILE HG22 H 1 0.91 0.02 . 1 . . . . 58 . . . 5804 1 352 . 1 1 59 59 ILE HG23 H 1 0.91 0.02 . 1 . . . . 58 . . . 5804 1 353 . 1 1 60 60 ASN H H 1 8.68 0.02 . 1 . . . . 59 . . . 5804 1 354 . 1 1 60 60 ASN HA H 1 5.53 0.02 . 1 . . . . 59 . . . 5804 1 355 . 1 1 60 60 ASN HB2 H 1 3.00 0.02 . 2 . . . . 59 . . . 5804 1 356 . 1 1 60 60 ASN HB3 H 1 3.35 0.02 . 2 . . . . 59 . . . 5804 1 357 . 1 1 61 61 SER H H 1 9.09 0.02 . 1 . . . . 60 . . . 5804 1 358 . 1 1 61 61 SER HA H 1 5.16 0.02 . 1 . . . . 60 . . . 5804 1 359 . 1 1 62 62 ARG H H 1 8.79 0.02 . 1 . . . . 61 . . . 5804 1 360 . 1 1 62 62 ARG HA H 1 3.98 0.02 . 1 . . . . 61 . . . 5804 1 361 . 1 1 62 62 ARG HB2 H 1 1.51 0.02 . 2 . . . . 61 . . . 5804 1 362 . 1 1 62 62 ARG HB3 H 1 1.35 0.02 . 2 . . . . 61 . . . 5804 1 363 . 1 1 62 62 ARG HG2 H 1 0.87 0.02 . 2 . . . . 61 . . . 5804 1 364 . 1 1 62 62 ARG HG3 H 1 0.42 0.02 . 2 . . . . 61 . . . 5804 1 365 . 1 1 62 62 ARG HD2 H 1 2.81 0.02 . 2 . . . . 61 . . . 5804 1 366 . 1 1 62 62 ARG HE H 1 6.73 0.02 . 1 . . . . 61 . . . 5804 1 367 . 1 1 63 63 TRP H H 1 7.17 0.02 . 1 . . . . 62 . . . 5804 1 368 . 1 1 63 63 TRP HA H 1 4.57 0.02 . 1 . . . . 62 . . . 5804 1 369 . 1 1 63 63 TRP HB2 H 1 1.95 0.02 . 2 . . . . 62 . . . 5804 1 370 . 1 1 63 63 TRP HB3 H 1 2.04 0.02 . 2 . . . . 62 . . . 5804 1 371 . 1 1 63 63 TRP HD1 H 1 6.98 0.02 . 1 . . . . 62 . . . 5804 1 372 . 1 1 63 63 TRP HE1 H 1 10.16 0.02 . 1 . . . . 62 . . . 5804 1 373 . 1 1 63 63 TRP HE3 H 1 7.26 0.02 . 1 . . . . 62 . . . 5804 1 374 . 1 1 63 63 TRP HZ2 H 1 7.43 0.02 . 1 . . . . 62 . . . 5804 1 375 . 1 1 63 63 TRP HZ3 H 1 7.05 0.02 . 1 . . . . 62 . . . 5804 1 376 . 1 1 63 63 TRP HH2 H 1 7.18 0.02 . 1 . . . . 62 . . . 5804 1 377 . 1 1 64 64 TRP H H 1 7.51 0.02 . 1 . . . . 63 . . . 5804 1 378 . 1 1 64 64 TRP HA H 1 5.00 0.02 . 1 . . . . 63 . . . 5804 1 379 . 1 1 64 64 TRP HB2 H 1 3.31 0.02 . 2 . . . . 63 . . . 5804 1 380 . 1 1 64 64 TRP HD1 H 1 7.53 0.02 . 1 . . . . 63 . . . 5804 1 381 . 1 1 64 64 TRP HE1 H 1 10.28 0.02 . 1 . . . . 63 . . . 5804 1 382 . 1 1 64 64 TRP HE3 H 1 7.52 0.02 . 1 . . . . 63 . . . 5804 1 383 . 1 1 64 64 TRP HZ2 H 1 7.29 0.02 . 1 . . . . 63 . . . 5804 1 384 . 1 1 64 64 TRP HZ3 H 1 6.96 0.02 . 1 . . . . 63 . . . 5804 1 385 . 1 1 64 64 TRP HH2 H 1 7.10 0.02 . 1 . . . . 63 . . . 5804 1 386 . 1 1 65 65 CYS H H 1 7.65 0.02 . 1 . . . . 64 . . . 5804 1 387 . 1 1 65 65 CYS HA H 1 5.32 0.02 . 1 . . . . 64 . . . 5804 1 388 . 1 1 65 65 CYS HB2 H 1 2.69 0.02 . 2 . . . . 64 . . . 5804 1 389 . 1 1 66 66 ASN H H 1 8.65 0.02 . 1 . . . . 65 . . . 5804 1 390 . 1 1 66 66 ASN HA H 1 5.57 0.02 . 1 . . . . 65 . . . 5804 1 391 . 1 1 66 66 ASN HB2 H 1 2.81 0.02 . 2 . . . . 65 . . . 5804 1 392 . 1 1 66 66 ASN HB3 H 1 2.57 0.02 . 2 . . . . 65 . . . 5804 1 393 . 1 1 66 66 ASN HD21 H 1 6.91 0.02 . 2 . . . . 65 . . . 5804 1 394 . 1 1 66 66 ASN HD22 H 1 7.53 0.02 . 2 . . . . 65 . . . 5804 1 395 . 1 1 67 67 ASP H H 1 9.91 0.02 . 1 . . . . 66 . . . 5804 1 396 . 1 1 67 67 ASP HA H 1 4.91 0.02 . 1 . . . . 66 . . . 5804 1 397 . 1 1 67 67 ASP HB2 H 1 3.23 0.02 . 2 . . . . 66 . . . 5804 1 398 . 1 1 67 67 ASP HB3 H 1 2.24 0.02 . 2 . . . . 66 . . . 5804 1 399 . 1 1 68 68 GLY H H 1 8.28 0.02 . 1 . . . . 67 . . . 5804 1 400 . 1 1 68 68 GLY HA2 H 1 4.13 0.02 . 2 . . . . 67 . . . 5804 1 401 . 1 1 68 68 GLY HA3 H 1 3.89 0.02 . 2 . . . . 67 . . . 5804 1 402 . 1 1 69 69 ARG H H 1 8.12 0.02 . 1 . . . . 68 . . . 5804 1 403 . 1 1 69 69 ARG HA H 1 4.77 0.02 . 1 . . . . 68 . . . 5804 1 404 . 1 1 69 69 ARG HB2 H 1 1.81 0.02 . 2 . . . . 68 . . . 5804 1 405 . 1 1 69 69 ARG HG2 H 1 1.47 0.02 . 2 . . . . 68 . . . 5804 1 406 . 1 1 69 69 ARG HD2 H 1 3.10 0.02 . 2 . . . . 68 . . . 5804 1 407 . 1 1 69 69 ARG HD3 H 1 3.18 0.02 . 2 . . . . 68 . . . 5804 1 408 . 1 1 69 69 ARG HE H 1 7.02 0.02 . 1 . . . . 68 . . . 5804 1 409 . 1 1 70 70 THR H H 1 8.38 0.02 . 1 . . . . 69 . . . 5804 1 410 . 1 1 70 70 THR HA H 1 4.58 0.02 . 1 . . . . 69 . . . 5804 1 411 . 1 1 70 70 THR HB H 1 4.15 0.02 . 1 . . . . 69 . . . 5804 1 412 . 1 1 70 70 THR HG21 H 1 0.87 0.02 . 1 . . . . 69 . . . 5804 1 413 . 1 1 70 70 THR HG22 H 1 0.87 0.02 . 1 . . . . 69 . . . 5804 1 414 . 1 1 70 70 THR HG23 H 1 0.87 0.02 . 1 . . . . 69 . . . 5804 1 415 . 1 1 71 71 PRO HA H 1 4.35 0.02 . 1 . . . . 70 . . . 5804 1 416 . 1 1 71 71 PRO HB2 H 1 2.30 0.02 . 2 . . . . 70 . . . 5804 1 417 . 1 1 71 71 PRO HB3 H 1 1.90 0.02 . 2 . . . . 70 . . . 5804 1 418 . 1 1 71 71 PRO HG2 H 1 1.98 0.02 . 2 . . . . 70 . . . 5804 1 419 . 1 1 71 71 PRO HD2 H 1 3.60 0.02 . 2 . . . . 70 . . . 5804 1 420 . 1 1 71 71 PRO HD3 H 1 4.15 0.02 . 2 . . . . 70 . . . 5804 1 421 . 1 1 72 72 GLY H H 1 8.77 0.02 . 1 . . . . 71 . . . 5804 1 422 . 1 1 72 72 GLY HA2 H 1 3.89 0.02 . 2 . . . . 71 . . . 5804 1 423 . 1 1 72 72 GLY HA3 H 1 3.68 0.02 . 2 . . . . 71 . . . 5804 1 424 . 1 1 73 73 SER H H 1 7.46 0.02 . 1 . . . . 72 . . . 5804 1 425 . 1 1 73 73 SER HA H 1 4.45 0.02 . 1 . . . . 72 . . . 5804 1 426 . 1 1 74 74 ARG H H 1 8.45 0.02 . 1 . . . . 73 . . . 5804 1 427 . 1 1 74 74 ARG HA H 1 4.33 0.02 . 1 . . . . 73 . . . 5804 1 428 . 1 1 74 74 ARG HB2 H 1 1.70 0.02 . 2 . . . . 73 . . . 5804 1 429 . 1 1 74 74 ARG HG2 H 1 1.62 0.02 . 2 . . . . 73 . . . 5804 1 430 . 1 1 74 74 ARG HG3 H 1 1.52 0.02 . 2 . . . . 73 . . . 5804 1 431 . 1 1 74 74 ARG HD2 H 1 3.00 0.02 . 2 . . . . 73 . . . 5804 1 432 . 1 1 74 74 ARG HE H 1 7.07 0.02 . 1 . . . . 73 . . . 5804 1 433 . 1 1 75 75 ASN H H 1 8.61 0.02 . 1 . . . . 74 . . . 5804 1 434 . 1 1 75 75 ASN HA H 1 4.17 0.02 . 1 . . . . 74 . . . 5804 1 435 . 1 1 75 75 ASN HB2 H 1 2.92 0.02 . 2 . . . . 74 . . . 5804 1 436 . 1 1 75 75 ASN HB3 H 1 2.38 0.02 . 2 . . . . 74 . . . 5804 1 437 . 1 1 75 75 ASN HD21 H 1 7.32 0.02 . 2 . . . . 74 . . . 5804 1 438 . 1 1 75 75 ASN HD22 H 1 6.53 0.02 . 2 . . . . 74 . . . 5804 1 439 . 1 1 76 76 LEU H H 1 8.57 0.02 . 1 . . . . 75 . . . 5804 1 440 . 1 1 76 76 LEU HA H 1 4.16 0.02 . 1 . . . . 75 . . . 5804 1 441 . 1 1 76 76 LEU HB2 H 1 1.58 0.02 . 2 . . . . 75 . . . 5804 1 442 . 1 1 76 76 LEU HG H 1 1.56 0.02 . 1 . . . . 75 . . . 5804 1 443 . 1 1 76 76 LEU HD11 H 1 0.64 0.02 . 2 . . . . 75 . . . 5804 1 444 . 1 1 76 76 LEU HD12 H 1 0.64 0.02 . 2 . . . . 75 . . . 5804 1 445 . 1 1 76 76 LEU HD13 H 1 0.64 0.02 . 2 . . . . 75 . . . 5804 1 446 . 1 1 76 76 LEU HD21 H 1 0.81 0.02 . 2 . . . . 75 . . . 5804 1 447 . 1 1 76 76 LEU HD22 H 1 0.81 0.02 . 2 . . . . 75 . . . 5804 1 448 . 1 1 76 76 LEU HD23 H 1 0.81 0.02 . 2 . . . . 75 . . . 5804 1 449 . 1 1 77 77 ALA H H 1 8.58 0.02 . 1 . . . . 76 . . . 5804 1 450 . 1 1 77 77 ALA HA H 1 4.53 0.02 . 1 . . . . 76 . . . 5804 1 451 . 1 1 77 77 ALA HB1 H 1 1.47 0.02 . 1 . . . . 76 . . . 5804 1 452 . 1 1 77 77 ALA HB2 H 1 1.47 0.02 . 1 . . . . 76 . . . 5804 1 453 . 1 1 77 77 ALA HB3 H 1 1.47 0.02 . 1 . . . . 76 . . . 5804 1 454 . 1 1 78 78 ASN H H 1 8.08 0.02 . 1 . . . . 77 . . . 5804 1 455 . 1 1 78 78 ASN HA H 1 4.45 0.02 . 1 . . . . 77 . . . 5804 1 456 . 1 1 78 78 ASN HB2 H 1 2.65 0.02 . 2 . . . . 77 . . . 5804 1 457 . 1 1 78 78 ASN HB3 H 1 2.99 0.02 . 2 . . . . 77 . . . 5804 1 458 . 1 1 78 78 ASN HD21 H 1 6.75 0.02 . 2 . . . . 77 . . . 5804 1 459 . 1 1 78 78 ASN HD22 H 1 7.48 0.02 . 2 . . . . 77 . . . 5804 1 460 . 1 1 79 79 ILE HB H 1 1.75 0.02 . 1 . . . . 78 . . . 5804 1 461 . 1 1 79 79 ILE HG12 H 1 1.20 0.02 . 2 . . . . 78 . . . 5804 1 462 . 1 1 79 79 ILE HG13 H 1 1.53 0.02 . 2 . . . . 78 . . . 5804 1 463 . 1 1 79 79 ILE HG21 H 1 0.88 0.02 . 1 . . . . 78 . . . 5804 1 464 . 1 1 79 79 ILE HG22 H 1 0.88 0.02 . 1 . . . . 78 . . . 5804 1 465 . 1 1 79 79 ILE HG23 H 1 0.88 0.02 . 1 . . . . 78 . . . 5804 1 466 . 1 1 79 79 ILE HD11 H 1 0.92 0.02 . 1 . . . . 78 . . . 5804 1 467 . 1 1 79 79 ILE HD12 H 1 0.92 0.02 . 1 . . . . 78 . . . 5804 1 468 . 1 1 79 79 ILE HD13 H 1 0.92 0.02 . 1 . . . . 78 . . . 5804 1 469 . 1 1 80 80 PRO HA H 1 5.06 0.02 . 1 . . . . 79 . . . 5804 1 470 . 1 1 80 80 PRO HB2 H 1 2.36 0.02 . 2 . . . . 79 . . . 5804 1 471 . 1 1 80 80 PRO HB3 H 1 2.02 0.02 . 2 . . . . 79 . . . 5804 1 472 . 1 1 81 81 CYS H H 1 8.43 0.02 . 1 . . . . 80 . . . 5804 1 473 . 1 1 81 81 CYS HA H 1 3.88 0.02 . 1 . . . . 80 . . . 5804 1 474 . 1 1 81 81 CYS HB2 H 1 1.79 0.02 . 2 . . . . 80 . . . 5804 1 475 . 1 1 81 81 CYS HB3 H 1 1.17 0.02 . 2 . . . . 80 . . . 5804 1 476 . 1 1 82 82 SER H H 1 8.56 0.02 . 1 . . . . 81 . . . 5804 1 477 . 1 1 82 82 SER HA H 1 3.79 0.02 . 1 . . . . 81 . . . 5804 1 478 . 1 1 83 83 ALA H H 1 7.52 0.02 . 1 . . . . 82 . . . 5804 1 479 . 1 1 83 83 ALA HA H 1 4.23 0.02 . 1 . . . . 82 . . . 5804 1 480 . 1 1 83 83 ALA HB1 H 1 1.49 0.02 . 1 . . . . 82 . . . 5804 1 481 . 1 1 83 83 ALA HB2 H 1 1.49 0.02 . 1 . . . . 82 . . . 5804 1 482 . 1 1 83 83 ALA HB3 H 1 1.49 0.02 . 1 . . . . 82 . . . 5804 1 483 . 1 1 84 84 LEU H H 1 7.78 0.02 . 1 . . . . 83 . . . 5804 1 484 . 1 1 84 84 LEU HA H 1 4.26 0.02 . 1 . . . . 83 . . . 5804 1 485 . 1 1 84 84 LEU HB2 H 1 2.01 0.02 . 2 . . . . 83 . . . 5804 1 486 . 1 1 84 84 LEU HG H 1 1.64 0.02 . 1 . . . . 83 . . . 5804 1 487 . 1 1 84 84 LEU HD11 H 1 0.72 0.02 . 2 . . . . 83 . . . 5804 1 488 . 1 1 84 84 LEU HD12 H 1 0.72 0.02 . 2 . . . . 83 . . . 5804 1 489 . 1 1 84 84 LEU HD13 H 1 0.72 0.02 . 2 . . . . 83 . . . 5804 1 490 . 1 1 84 84 LEU HD21 H 1 0.97 0.02 . 2 . . . . 83 . . . 5804 1 491 . 1 1 84 84 LEU HD22 H 1 0.97 0.02 . 2 . . . . 83 . . . 5804 1 492 . 1 1 84 84 LEU HD23 H 1 0.97 0.02 . 2 . . . . 83 . . . 5804 1 493 . 1 1 85 85 LEU H H 1 7.06 0.02 . 1 . . . . 84 . . . 5804 1 494 . 1 1 85 85 LEU HA H 1 4.98 0.02 . 1 . . . . 84 . . . 5804 1 495 . 1 1 85 85 LEU HB2 H 1 1.88 0.02 . 2 . . . . 84 . . . 5804 1 496 . 1 1 85 85 LEU HG H 1 1.67 0.02 . 1 . . . . 84 . . . 5804 1 497 . 1 1 85 85 LEU HD11 H 1 0.96 0.02 . 2 . . . . 84 . . . 5804 1 498 . 1 1 85 85 LEU HD12 H 1 0.96 0.02 . 2 . . . . 84 . . . 5804 1 499 . 1 1 85 85 LEU HD13 H 1 0.96 0.02 . 2 . . . . 84 . . . 5804 1 500 . 1 1 85 85 LEU HD21 H 1 1.03 0.02 . 2 . . . . 84 . . . 5804 1 501 . 1 1 85 85 LEU HD22 H 1 1.03 0.02 . 2 . . . . 84 . . . 5804 1 502 . 1 1 85 85 LEU HD23 H 1 1.03 0.02 . 2 . . . . 84 . . . 5804 1 503 . 1 1 86 86 SER H H 1 6.96 0.02 . 1 . . . . 85 . . . 5804 1 504 . 1 1 86 86 SER HA H 1 4.54 0.02 . 1 . . . . 85 . . . 5804 1 505 . 1 1 86 86 SER HB2 H 1 4.11 0.02 . 2 . . . . 85 . . . 5804 1 506 . 1 1 86 86 SER HB3 H 1 3.83 0.02 . 2 . . . . 85 . . . 5804 1 507 . 1 1 87 87 SER H H 1 8.46 0.02 . 1 . . . . 86 . . . 5804 1 508 . 1 1 87 87 SER HA H 1 4.23 0.02 . 1 . . . . 86 . . . 5804 1 509 . 1 1 87 87 SER HB2 H 1 3.82 0.02 . 2 . . . . 86 . . . 5804 1 510 . 1 1 87 87 SER HB3 H 1 3.92 0.02 . 2 . . . . 86 . . . 5804 1 511 . 1 1 88 88 ASP H H 1 8.21 0.02 . 1 . . . . 87 . . . 5804 1 512 . 1 1 88 88 ASP HA H 1 4.91 0.02 . 1 . . . . 87 . . . 5804 1 513 . 1 1 88 88 ASP HB2 H 1 2.94 0.02 . 2 . . . . 87 . . . 5804 1 514 . 1 1 88 88 ASP HB3 H 1 2.61 0.02 . 2 . . . . 87 . . . 5804 1 515 . 1 1 89 89 ILE H H 1 8.13 0.02 . 1 . . . . 88 . . . 5804 1 516 . 1 1 89 89 ILE HA H 1 4.69 0.02 . 1 . . . . 88 . . . 5804 1 517 . 1 1 89 89 ILE HB H 1 1.81 0.02 . 1 . . . . 88 . . . 5804 1 518 . 1 1 89 89 ILE HG12 H 1 0.31 0.02 . 2 . . . . 88 . . . 5804 1 519 . 1 1 89 89 ILE HG13 H 1 1.11 0.02 . 2 . . . . 88 . . . 5804 1 520 . 1 1 89 89 ILE HG21 H 1 0.77 0.02 . 1 . . . . 88 . . . 5804 1 521 . 1 1 89 89 ILE HG22 H 1 0.77 0.02 . 1 . . . . 88 . . . 5804 1 522 . 1 1 89 89 ILE HG23 H 1 0.77 0.02 . 1 . . . . 88 . . . 5804 1 523 . 1 1 89 89 ILE HD11 H 1 0.18 0.02 . 1 . . . . 88 . . . 5804 1 524 . 1 1 89 89 ILE HD12 H 1 0.18 0.02 . 1 . . . . 88 . . . 5804 1 525 . 1 1 89 89 ILE HD13 H 1 0.18 0.02 . 1 . . . . 88 . . . 5804 1 526 . 1 1 90 90 THR H H 1 8.34 0.02 . 1 . . . . 89 . . . 5804 1 527 . 1 1 90 90 THR HA H 1 3.08 0.02 . 1 . . . . 89 . . . 5804 1 528 . 1 1 90 90 THR HB H 1 4.06 0.02 . 1 . . . . 89 . . . 5804 1 529 . 1 1 90 90 THR HG21 H 1 1.16 0.02 . 1 . . . . 89 . . . 5804 1 530 . 1 1 90 90 THR HG22 H 1 1.16 0.02 . 1 . . . . 89 . . . 5804 1 531 . 1 1 90 90 THR HG23 H 1 1.16 0.02 . 1 . . . . 89 . . . 5804 1 532 . 1 1 91 91 ALA H H 1 9.18 0.02 . 1 . . . . 90 . . . 5804 1 533 . 1 1 91 91 ALA HA H 1 4.10 0.02 . 1 . . . . 90 . . . 5804 1 534 . 1 1 91 91 ALA HB1 H 1 1.36 0.02 . 1 . . . . 90 . . . 5804 1 535 . 1 1 91 91 ALA HB2 H 1 1.36 0.02 . 1 . . . . 90 . . . 5804 1 536 . 1 1 91 91 ALA HB3 H 1 1.36 0.02 . 1 . . . . 90 . . . 5804 1 537 . 1 1 92 92 SER H H 1 7.70 0.02 . 1 . . . . 91 . . . 5804 1 538 . 1 1 92 92 SER HA H 1 4.17 0.02 . 1 . . . . 91 . . . 5804 1 539 . 1 1 92 92 SER HB2 H 1 3.97 0.02 . 2 . . . . 91 . . . 5804 1 540 . 1 1 92 92 SER HB3 H 1 3.49 0.02 . 2 . . . . 91 . . . 5804 1 541 . 1 1 93 93 VAL H H 1 8.38 0.02 . 1 . . . . 92 . . . 5804 1 542 . 1 1 93 93 VAL HA H 1 3.10 0.02 . 1 . . . . 92 . . . 5804 1 543 . 1 1 93 93 VAL HB H 1 1.97 0.02 . 1 . . . . 92 . . . 5804 1 544 . 1 1 93 93 VAL HG11 H 1 0.46 0.02 . 2 . . . . 92 . . . 5804 1 545 . 1 1 93 93 VAL HG12 H 1 0.46 0.02 . 2 . . . . 92 . . . 5804 1 546 . 1 1 93 93 VAL HG13 H 1 0.46 0.02 . 2 . . . . 92 . . . 5804 1 547 . 1 1 93 93 VAL HG21 H 1 0.62 0.02 . 2 . . . . 92 . . . 5804 1 548 . 1 1 93 93 VAL HG22 H 1 0.62 0.02 . 2 . . . . 92 . . . 5804 1 549 . 1 1 93 93 VAL HG23 H 1 0.62 0.02 . 2 . . . . 92 . . . 5804 1 550 . 1 1 94 94 ASN H H 1 8.51 0.02 . 1 . . . . 93 . . . 5804 1 551 . 1 1 94 94 ASN HA H 1 4.26 0.02 . 1 . . . . 93 . . . 5804 1 552 . 1 1 94 94 ASN HB2 H 1 2.90 0.02 . 2 . . . . 93 . . . 5804 1 553 . 1 1 94 94 ASN HB3 H 1 2.76 0.02 . 2 . . . . 93 . . . 5804 1 554 . 1 1 94 94 ASN HD21 H 1 6.99 0.02 . 2 . . . . 93 . . . 5804 1 555 . 1 1 94 94 ASN HD22 H 1 7.68 0.02 . 2 . . . . 93 . . . 5804 1 556 . 1 1 95 95 ALA H H 1 7.93 0.02 . 1 . . . . 94 . . . 5804 1 557 . 1 1 95 95 ALA HA H 1 4.13 0.02 . 1 . . . . 94 . . . 5804 1 558 . 1 1 95 95 ALA HB1 H 1 1.43 0.02 . 1 . . . . 94 . . . 5804 1 559 . 1 1 95 95 ALA HB2 H 1 1.43 0.02 . 1 . . . . 94 . . . 5804 1 560 . 1 1 95 95 ALA HB3 H 1 1.43 0.02 . 1 . . . . 94 . . . 5804 1 561 . 1 1 96 96 ALA H H 1 8.43 0.02 . 1 . . . . 95 . . . 5804 1 562 . 1 1 96 96 ALA HA H 1 4.12 0.02 . 1 . . . . 95 . . . 5804 1 563 . 1 1 96 96 ALA HB1 H 1 1.51 0.02 . 1 . . . . 95 . . . 5804 1 564 . 1 1 96 96 ALA HB2 H 1 1.51 0.02 . 1 . . . . 95 . . . 5804 1 565 . 1 1 96 96 ALA HB3 H 1 1.51 0.02 . 1 . . . . 95 . . . 5804 1 566 . 1 1 97 97 LYS H H 1 8.27 0.02 . 1 . . . . 96 . . . 5804 1 567 . 1 1 97 97 LYS HA H 1 3.70 0.02 . 1 . . . . 96 . . . 5804 1 568 . 1 1 97 97 LYS HB2 H 1 1.65 0.02 . 2 . . . . 96 . . . 5804 1 569 . 1 1 97 97 LYS HB3 H 1 1.10 0.02 . 2 . . . . 96 . . . 5804 1 570 . 1 1 97 97 LYS HG2 H 1 -0.50 0.02 . 2 . . . . 96 . . . 5804 1 571 . 1 1 97 97 LYS HD2 H 1 1.25 0.02 . 2 . . . . 96 . . . 5804 1 572 . 1 1 97 97 LYS HE2 H 1 2.04 0.02 . 2 . . . . 96 . . . 5804 1 573 . 1 1 98 98 LYS H H 1 7.19 0.02 . 1 . . . . 97 . . . 5804 1 574 . 1 1 98 98 LYS HA H 1 4.09 0.02 . 1 . . . . 97 . . . 5804 1 575 . 1 1 98 98 LYS HB2 H 1 2.19 0.02 . 2 . . . . 97 . . . 5804 1 576 . 1 1 99 99 ILE H H 1 7.88 0.02 . 1 . . . . 98 . . . 5804 1 577 . 1 1 99 99 ILE HA H 1 2.79 0.02 . 1 . . . . 98 . . . 5804 1 578 . 1 1 99 99 ILE HB H 1 1.43 0.02 . 1 . . . . 98 . . . 5804 1 579 . 1 1 99 99 ILE HG12 H 1 -1.39 0.02 . 2 . . . . 98 . . . 5804 1 580 . 1 1 99 99 ILE HG13 H 1 0.51 0.02 . 2 . . . . 98 . . . 5804 1 581 . 1 1 99 99 ILE HG21 H 1 -0.23 0.02 . 1 . . . . 98 . . . 5804 1 582 . 1 1 99 99 ILE HG22 H 1 -0.23 0.02 . 1 . . . . 98 . . . 5804 1 583 . 1 1 99 99 ILE HG23 H 1 -0.23 0.02 . 1 . . . . 98 . . . 5804 1 584 . 1 1 99 99 ILE HD11 H 1 0.11 0.02 . 1 . . . . 98 . . . 5804 1 585 . 1 1 99 99 ILE HD12 H 1 0.11 0.02 . 1 . . . . 98 . . . 5804 1 586 . 1 1 99 99 ILE HD13 H 1 0.11 0.02 . 1 . . . . 98 . . . 5804 1 587 . 1 1 100 100 VAL H H 1 8.41 0.02 . 1 . . . . 99 . . . 5804 1 588 . 1 1 100 100 VAL HA H 1 3.94 0.02 . 1 . . . . 99 . . . 5804 1 589 . 1 1 100 100 VAL HB H 1 2.45 0.02 . 1 . . . . 99 . . . 5804 1 590 . 1 1 100 100 VAL HG11 H 1 1.16 0.02 . 2 . . . . 99 . . . 5804 1 591 . 1 1 100 100 VAL HG12 H 1 1.16 0.02 . 2 . . . . 99 . . . 5804 1 592 . 1 1 100 100 VAL HG13 H 1 1.16 0.02 . 2 . . . . 99 . . . 5804 1 593 . 1 1 100 100 VAL HG21 H 1 1.37 0.02 . 2 . . . . 99 . . . 5804 1 594 . 1 1 100 100 VAL HG22 H 1 1.37 0.02 . 2 . . . . 99 . . . 5804 1 595 . 1 1 100 100 VAL HG23 H 1 1.37 0.02 . 2 . . . . 99 . . . 5804 1 596 . 1 1 101 101 SER H H 1 7.63 0.02 . 1 . . . . 100 . . . 5804 1 597 . 1 1 101 101 SER HA H 1 4.47 0.02 . 1 . . . . 100 . . . 5804 1 598 . 1 1 101 101 SER HB2 H 1 4.13 0.02 . 2 . . . . 100 . . . 5804 1 599 . 1 1 102 102 ASP H H 1 7.91 0.02 . 1 . . . . 101 . . . 5804 1 600 . 1 1 102 102 ASP HA H 1 4.77 0.02 . 1 . . . . 101 . . . 5804 1 601 . 1 1 102 102 ASP HB2 H 1 3.09 0.02 . 2 . . . . 101 . . . 5804 1 602 . 1 1 102 102 ASP HB3 H 1 3.03 0.02 . 2 . . . . 101 . . . 5804 1 603 . 1 1 103 103 GLY H H 1 8.20 0.02 . 1 . . . . 102 . . . 5804 1 604 . 1 1 103 103 GLY HA2 H 1 3.93 0.02 . 2 . . . . 102 . . . 5804 1 605 . 1 1 103 103 GLY HA3 H 1 4.25 0.02 . 2 . . . . 102 . . . 5804 1 606 . 1 1 104 104 ASN H H 1 8.18 0.02 . 1 . . . . 103 . . . 5804 1 607 . 1 1 104 104 ASN HA H 1 5.00 0.02 . 1 . . . . 103 . . . 5804 1 608 . 1 1 104 104 ASN HB2 H 1 2.69 0.02 . 2 . . . . 103 . . . 5804 1 609 . 1 1 104 104 ASN HB3 H 1 2.82 0.02 . 2 . . . . 103 . . . 5804 1 610 . 1 1 104 104 ASN HD21 H 1 7.58 0.02 . 2 . . . . 103 . . . 5804 1 611 . 1 1 104 104 ASN HD22 H 1 6.95 0.02 . 2 . . . . 103 . . . 5804 1 612 . 1 1 105 105 GLY H H 1 8.35 0.02 . 1 . . . . 104 . . . 5804 1 613 . 1 1 105 105 GLY HA2 H 1 4.09 0.02 . 2 . . . . 104 . . . 5804 1 614 . 1 1 105 105 GLY HA3 H 1 4.24 0.02 . 2 . . . . 104 . . . 5804 1 615 . 1 1 106 106 MET H H 1 7.17 0.02 . 1 . . . . 105 . . . 5804 1 616 . 1 1 106 106 MET HA H 1 3.87 0.02 . 1 . . . . 105 . . . 5804 1 617 . 1 1 106 106 MET HB2 H 1 -1.04 0.02 . 2 . . . . 105 . . . 5804 1 618 . 1 1 106 106 MET HB3 H 1 0.46 0.02 . 2 . . . . 105 . . . 5804 1 619 . 1 1 106 106 MET HG2 H 1 0.54 0.02 . 2 . . . . 105 . . . 5804 1 620 . 1 1 106 106 MET HG3 H 1 -0.10 0.02 . 2 . . . . 105 . . . 5804 1 621 . 1 1 106 106 MET HE1 H 1 -0.05 0.02 . 1 . . . . 105 . . . 5804 1 622 . 1 1 106 106 MET HE2 H 1 -0.05 0.02 . 1 . . . . 105 . . . 5804 1 623 . 1 1 106 106 MET HE3 H 1 -0.05 0.02 . 1 . . . . 105 . . . 5804 1 624 . 1 1 107 107 ASN H H 1 7.70 0.02 . 1 . . . . 106 . . . 5804 1 625 . 1 1 107 107 ASN HA H 1 4.47 0.02 . 1 . . . . 106 . . . 5804 1 626 . 1 1 107 107 ASN HB2 H 1 3.04 0.02 . 2 . . . . 106 . . . 5804 1 627 . 1 1 107 107 ASN HB3 H 1 2.81 0.02 . 2 . . . . 106 . . . 5804 1 628 . 1 1 108 108 ALA H H 1 6.75 0.02 . 1 . . . . 107 . . . 5804 1 629 . 1 1 108 108 ALA HA H 1 3.86 0.02 . 1 . . . . 107 . . . 5804 1 630 . 1 1 108 108 ALA HB1 H 1 0.64 0.02 . 1 . . . . 107 . . . 5804 1 631 . 1 1 108 108 ALA HB2 H 1 0.64 0.02 . 1 . . . . 107 . . . 5804 1 632 . 1 1 108 108 ALA HB3 H 1 0.64 0.02 . 1 . . . . 107 . . . 5804 1 633 . 1 1 109 109 TRP H H 1 7.91 0.02 . 1 . . . . 108 . . . 5804 1 634 . 1 1 109 109 TRP HA H 1 4.64 0.02 . 1 . . . . 108 . . . 5804 1 635 . 1 1 109 109 TRP HB2 H 1 3.38 0.02 . 2 . . . . 108 . . . 5804 1 636 . 1 1 109 109 TRP HB3 H 1 3.25 0.02 . 2 . . . . 108 . . . 5804 1 637 . 1 1 109 109 TRP HD1 H 1 7.03 0.02 . 1 . . . . 108 . . . 5804 1 638 . 1 1 109 109 TRP HE1 H 1 10.17 0.02 . 1 . . . . 108 . . . 5804 1 639 . 1 1 109 109 TRP HE3 H 1 7.40 0.02 . 1 . . . . 108 . . . 5804 1 640 . 1 1 109 109 TRP HZ2 H 1 6.95 0.02 . 1 . . . . 108 . . . 5804 1 641 . 1 1 109 109 TRP HZ3 H 1 6.52 0.02 . 1 . . . . 108 . . . 5804 1 642 . 1 1 109 109 TRP HH2 H 1 7.33 0.02 . 1 . . . . 108 . . . 5804 1 643 . 1 1 110 110 VAL H H 1 8.96 0.02 . 1 . . . . 109 . . . 5804 1 644 . 1 1 110 110 VAL HA H 1 3.62 0.02 . 1 . . . . 109 . . . 5804 1 645 . 1 1 110 110 VAL HB H 1 2.16 0.02 . 1 . . . . 109 . . . 5804 1 646 . 1 1 110 110 VAL HG11 H 1 1.03 0.02 . 2 . . . . 109 . . . 5804 1 647 . 1 1 110 110 VAL HG12 H 1 1.03 0.02 . 2 . . . . 109 . . . 5804 1 648 . 1 1 110 110 VAL HG13 H 1 1.03 0.02 . 2 . . . . 109 . . . 5804 1 649 . 1 1 110 110 VAL HG21 H 1 1.12 0.02 . 2 . . . . 109 . . . 5804 1 650 . 1 1 110 110 VAL HG22 H 1 1.12 0.02 . 2 . . . . 109 . . . 5804 1 651 . 1 1 110 110 VAL HG23 H 1 1.12 0.02 . 2 . . . . 109 . . . 5804 1 652 . 1 1 111 111 ALA H H 1 8.03 0.02 . 1 . . . . 110 . . . 5804 1 653 . 1 1 111 111 ALA HA H 1 4.27 0.02 . 1 . . . . 110 . . . 5804 1 654 . 1 1 111 111 ALA HB1 H 1 1.32 0.02 . 1 . . . . 110 . . . 5804 1 655 . 1 1 111 111 ALA HB2 H 1 1.32 0.02 . 1 . . . . 110 . . . 5804 1 656 . 1 1 111 111 ALA HB3 H 1 1.32 0.02 . 1 . . . . 110 . . . 5804 1 657 . 1 1 112 112 TRP H H 1 7.25 0.02 . 1 . . . . 111 . . . 5804 1 658 . 1 1 112 112 TRP HA H 1 3.71 0.02 . 1 . . . . 111 . . . 5804 1 659 . 1 1 112 112 TRP HB2 H 1 4.08 0.02 . 2 . . . . 111 . . . 5804 1 660 . 1 1 112 112 TRP HB3 H 1 2.78 0.02 . 2 . . . . 111 . . . 5804 1 661 . 1 1 112 112 TRP HD1 H 1 7.02 0.02 . 1 . . . . 111 . . . 5804 1 662 . 1 1 112 112 TRP HE1 H 1 10.40 0.02 . 1 . . . . 111 . . . 5804 1 663 . 1 1 112 112 TRP HE3 H 1 7.28 0.02 . 1 . . . . 111 . . . 5804 1 664 . 1 1 112 112 TRP HZ2 H 1 7.49 0.02 . 1 . . . . 111 . . . 5804 1 665 . 1 1 112 112 TRP HZ3 H 1 7.03 0.02 . 1 . . . . 111 . . . 5804 1 666 . 1 1 112 112 TRP HH2 H 1 7.36 0.02 . 1 . . . . 111 . . . 5804 1 667 . 1 1 113 113 ARG H H 1 8.30 0.02 . 1 . . . . 112 . . . 5804 1 668 . 1 1 113 113 ARG HA H 1 3.37 0.02 . 1 . . . . 112 . . . 5804 1 669 . 1 1 113 113 ARG HB2 H 1 2.00 0.02 . 2 . . . . 112 . . . 5804 1 670 . 1 1 113 113 ARG HB3 H 1 2.11 0.02 . 2 . . . . 112 . . . 5804 1 671 . 1 1 113 113 ARG HG2 H 1 1.81 0.02 . 2 . . . . 112 . . . 5804 1 672 . 1 1 113 113 ARG HD2 H 1 3.36 0.02 . 2 . . . . 112 . . . 5804 1 673 . 1 1 113 113 ARG HD3 H 1 3.44 0.02 . 2 . . . . 112 . . . 5804 1 674 . 1 1 113 113 ARG HE H 1 7.31 0.02 . 1 . . . . 112 . . . 5804 1 675 . 1 1 114 114 ASN H H 1 8.00 0.02 . 1 . . . . 113 . . . 5804 1 676 . 1 1 114 114 ASN HA H 1 4.50 0.02 . 1 . . . . 113 . . . 5804 1 677 . 1 1 114 114 ASN HB2 H 1 2.67 0.02 . 2 . . . . 113 . . . 5804 1 678 . 1 1 114 114 ASN HD21 H 1 7.64 0.02 . 2 . . . . 113 . . . 5804 1 679 . 1 1 114 114 ASN HD22 H 1 6.91 0.02 . 2 . . . . 113 . . . 5804 1 680 . 1 1 115 115 ARG H H 1 7.67 0.02 . 1 . . . . 114 . . . 5804 1 681 . 1 1 115 115 ARG HA H 1 4.30 0.02 . 1 . . . . 114 . . . 5804 1 682 . 1 1 115 115 ARG HB2 H 1 1.16 0.02 . 2 . . . . 114 . . . 5804 1 683 . 1 1 115 115 ARG HB3 H 1 0.57 0.02 . 2 . . . . 114 . . . 5804 1 684 . 1 1 115 115 ARG HG2 H 1 1.08 0.02 . 2 . . . . 114 . . . 5804 1 685 . 1 1 115 115 ARG HG3 H 1 1.01 0.02 . 2 . . . . 114 . . . 5804 1 686 . 1 1 115 115 ARG HD2 H 1 2.63 0.02 . 2 . . . . 114 . . . 5804 1 687 . 1 1 115 115 ARG HD3 H 1 2.76 0.02 . 2 . . . . 114 . . . 5804 1 688 . 1 1 115 115 ARG HE H 1 7.03 0.02 . 1 . . . . 114 . . . 5804 1 689 . 1 1 116 116 CYS H H 1 7.38 0.02 . 1 . . . . 115 . . . 5804 1 690 . 1 1 116 116 CYS HA H 1 4.52 0.02 . 1 . . . . 115 . . . 5804 1 691 . 1 1 116 116 CYS HB2 H 1 2.48 0.02 . 2 . . . . 115 . . . 5804 1 692 . 1 1 116 116 CYS HB3 H 1 2.59 0.02 . 2 . . . . 115 . . . 5804 1 693 . 1 1 117 117 LYS H H 1 7.07 0.02 . 1 . . . . 116 . . . 5804 1 694 . 1 1 117 117 LYS HA H 1 3.44 0.02 . 1 . . . . 116 . . . 5804 1 695 . 1 1 117 117 LYS HB2 H 1 1.23 0.02 . 2 . . . . 116 . . . 5804 1 696 . 1 1 117 117 LYS HB3 H 1 -0.24 0.02 . 2 . . . . 116 . . . 5804 1 697 . 1 1 117 117 LYS HG2 H 1 1.05 0.02 . 2 . . . . 116 . . . 5804 1 698 . 1 1 117 117 LYS HG3 H 1 1.68 0.02 . 2 . . . . 116 . . . 5804 1 699 . 1 1 117 117 LYS HD2 H 1 1.57 0.02 . 2 . . . . 116 . . . 5804 1 700 . 1 1 117 117 LYS HE2 H 1 3.06 0.02 . 2 . . . . 116 . . . 5804 1 701 . 1 1 118 118 GLY H H 1 8.75 0.02 . 1 . . . . 117 . . . 5804 1 702 . 1 1 118 118 GLY HA2 H 1 4.13 0.02 . 2 . . . . 117 . . . 5804 1 703 . 1 1 118 118 GLY HA3 H 1 3.80 0.02 . 2 . . . . 117 . . . 5804 1 704 . 1 1 119 119 THR H H 1 7.67 0.02 . 1 . . . . 118 . . . 5804 1 705 . 1 1 119 119 THR HA H 1 4.74 0.02 . 1 . . . . 118 . . . 5804 1 706 . 1 1 119 119 THR HB H 1 4.30 0.02 . 1 . . . . 118 . . . 5804 1 707 . 1 1 119 119 THR HG21 H 1 0.94 0.02 . 1 . . . . 118 . . . 5804 1 708 . 1 1 119 119 THR HG22 H 1 0.94 0.02 . 1 . . . . 118 . . . 5804 1 709 . 1 1 119 119 THR HG23 H 1 0.94 0.02 . 1 . . . . 118 . . . 5804 1 710 . 1 1 120 120 ASP H H 1 8.73 0.02 . 1 . . . . 119 . . . 5804 1 711 . 1 1 120 120 ASP HA H 1 5.00 0.02 . 1 . . . . 119 . . . 5804 1 712 . 1 1 120 120 ASP HB2 H 1 2.94 0.02 . 2 . . . . 119 . . . 5804 1 713 . 1 1 121 121 VAL H H 1 8.17 0.02 . 1 . . . . 120 . . . 5804 1 714 . 1 1 121 121 VAL HA H 1 4.35 0.02 . 1 . . . . 120 . . . 5804 1 715 . 1 1 121 121 VAL HB H 1 2.14 0.02 . 1 . . . . 120 . . . 5804 1 716 . 1 1 121 121 VAL HG11 H 1 1.07 0.02 . 2 . . . . 120 . . . 5804 1 717 . 1 1 121 121 VAL HG12 H 1 1.07 0.02 . 2 . . . . 120 . . . 5804 1 718 . 1 1 121 121 VAL HG13 H 1 1.07 0.02 . 2 . . . . 120 . . . 5804 1 719 . 1 1 121 121 VAL HG21 H 1 1.12 0.02 . 2 . . . . 120 . . . 5804 1 720 . 1 1 121 121 VAL HG22 H 1 1.12 0.02 . 2 . . . . 120 . . . 5804 1 721 . 1 1 121 121 VAL HG23 H 1 1.12 0.02 . 2 . . . . 120 . . . 5804 1 722 . 1 1 122 122 GLN H H 1 8.50 0.02 . 1 . . . . 121 . . . 5804 1 723 . 1 1 122 122 GLN HA H 1 4.33 0.02 . 1 . . . . 121 . . . 5804 1 724 . 1 1 122 122 GLN HB2 H 1 2.27 0.02 . 2 . . . . 121 . . . 5804 1 725 . 1 1 122 122 GLN HE21 H 1 7.73 0.02 . 2 . . . . 121 . . . 5804 1 726 . 1 1 122 122 GLN HE22 H 1 6.95 0.02 . 2 . . . . 121 . . . 5804 1 727 . 1 1 123 123 ALA H H 1 7.71 0.02 . 1 . . . . 122 . . . 5804 1 728 . 1 1 123 123 ALA HA H 1 3.82 0.02 . 1 . . . . 122 . . . 5804 1 729 . 1 1 123 123 ALA HB1 H 1 1.16 0.02 . 1 . . . . 122 . . . 5804 1 730 . 1 1 123 123 ALA HB2 H 1 1.16 0.02 . 1 . . . . 122 . . . 5804 1 731 . 1 1 123 123 ALA HB3 H 1 1.16 0.02 . 1 . . . . 122 . . . 5804 1 732 . 1 1 124 124 TRP H H 1 7.62 0.02 . 1 . . . . 123 . . . 5804 1 733 . 1 1 124 124 TRP HA H 1 4.10 0.02 . 1 . . . . 123 . . . 5804 1 734 . 1 1 124 124 TRP HB2 H 1 3.41 0.02 . 2 . . . . 123 . . . 5804 1 735 . 1 1 124 124 TRP HB3 H 1 3.49 0.02 . 2 . . . . 123 . . . 5804 1 736 . 1 1 124 124 TRP HD1 H 1 7.54 0.02 . 1 . . . . 123 . . . 5804 1 737 . 1 1 124 124 TRP HE1 H 1 10.80 0.02 . 1 . . . . 123 . . . 5804 1 738 . 1 1 124 124 TRP HE3 H 1 7.50 0.02 . 1 . . . . 123 . . . 5804 1 739 . 1 1 124 124 TRP HZ2 H 1 7.77 0.02 . 1 . . . . 123 . . . 5804 1 740 . 1 1 124 124 TRP HZ3 H 1 7.13 0.02 . 1 . . . . 123 . . . 5804 1 741 . 1 1 124 124 TRP HH2 H 1 7.11 0.02 . 1 . . . . 123 . . . 5804 1 742 . 1 1 125 125 ILE H H 1 7.56 0.02 . 1 . . . . 124 . . . 5804 1 743 . 1 1 125 125 ILE HA H 1 4.73 0.02 . 1 . . . . 124 . . . 5804 1 744 . 1 1 125 125 ILE HB H 1 2.21 0.02 . 1 . . . . 124 . . . 5804 1 745 . 1 1 125 125 ILE HG12 H 1 1.24 0.02 . 2 . . . . 124 . . . 5804 1 746 . 1 1 125 125 ILE HG13 H 1 1.44 0.02 . 2 . . . . 124 . . . 5804 1 747 . 1 1 125 125 ILE HG21 H 1 0.82 0.02 . 1 . . . . 124 . . . 5804 1 748 . 1 1 125 125 ILE HG22 H 1 0.82 0.02 . 1 . . . . 124 . . . 5804 1 749 . 1 1 125 125 ILE HG23 H 1 0.82 0.02 . 1 . . . . 124 . . . 5804 1 750 . 1 1 125 125 ILE HD11 H 1 0.95 0.02 . 1 . . . . 124 . . . 5804 1 751 . 1 1 125 125 ILE HD12 H 1 0.95 0.02 . 1 . . . . 124 . . . 5804 1 752 . 1 1 125 125 ILE HD13 H 1 0.95 0.02 . 1 . . . . 124 . . . 5804 1 753 . 1 1 126 126 ARG H H 1 7.34 0.02 . 1 . . . . 125 . . . 5804 1 754 . 1 1 126 126 ARG HA H 1 4.16 0.02 . 1 . . . . 125 . . . 5804 1 755 . 1 1 126 126 ARG HB2 H 1 1.80 0.02 . 2 . . . . 125 . . . 5804 1 756 . 1 1 126 126 ARG HB3 H 1 2.00 0.02 . 2 . . . . 125 . . . 5804 1 757 . 1 1 126 126 ARG HD2 H 1 3.14 0.02 . 2 . . . . 125 . . . 5804 1 758 . 1 1 126 126 ARG HD3 H 1 3.19 0.02 . 2 . . . . 125 . . . 5804 1 759 . 1 1 126 126 ARG HE H 1 7.35 0.02 . 1 . . . . 125 . . . 5804 1 760 . 1 1 127 127 GLY H H 1 9.19 0.02 . 1 . . . . 126 . . . 5804 1 761 . 1 1 127 127 GLY HA2 H 1 4.29 0.02 . 2 . . . . 126 . . . 5804 1 762 . 1 1 127 127 GLY HA3 H 1 3.74 0.02 . 2 . . . . 126 . . . 5804 1 763 . 1 1 128 128 CYS H H 1 7.47 0.02 . 1 . . . . 127 . . . 5804 1 764 . 1 1 128 128 CYS HA H 1 4.90 0.02 . 1 . . . . 127 . . . 5804 1 765 . 1 1 128 128 CYS HB2 H 1 3.08 0.02 . 2 . . . . 127 . . . 5804 1 766 . 1 1 128 128 CYS HB3 H 1 2.64 0.02 . 2 . . . . 127 . . . 5804 1 767 . 1 1 129 129 ARG H H 1 8.97 0.02 . 1 . . . . 128 . . . 5804 1 768 . 1 1 129 129 ARG HA H 1 4.35 0.02 . 1 . . . . 128 . . . 5804 1 769 . 1 1 129 129 ARG HB2 H 1 1.77 0.02 . 2 . . . . 128 . . . 5804 1 770 . 1 1 129 129 ARG HD2 H 1 3.20 0.02 . 2 . . . . 128 . . . 5804 1 771 . 1 1 129 129 ARG HE H 1 7.17 0.02 . 1 . . . . 128 . . . 5804 1 772 . 1 1 130 130 LEU H H 1 8.03 0.02 . 1 . . . . 129 . . . 5804 1 773 . 1 1 130 130 LEU HA H 1 4.28 0.02 . 1 . . . . 129 . . . 5804 1 774 . 1 1 130 130 LEU HB2 H 1 1.46 0.02 . 2 . . . . 129 . . . 5804 1 775 . 1 1 130 130 LEU HB3 H 1 1.65 0.02 . 2 . . . . 129 . . . 5804 1 776 . 1 1 130 130 LEU HG H 1 1.40 0.02 . 1 . . . . 129 . . . 5804 1 777 . 1 1 130 130 LEU HD11 H 1 0.73 0.02 . 2 . . . . 129 . . . 5804 1 778 . 1 1 130 130 LEU HD12 H 1 0.73 0.02 . 2 . . . . 129 . . . 5804 1 779 . 1 1 130 130 LEU HD13 H 1 0.73 0.02 . 2 . . . . 129 . . . 5804 1 780 . 1 1 130 130 LEU HD21 H 1 0.85 0.02 . 2 . . . . 129 . . . 5804 1 781 . 1 1 130 130 LEU HD22 H 1 0.85 0.02 . 2 . . . . 129 . . . 5804 1 782 . 1 1 130 130 LEU HD23 H 1 0.85 0.02 . 2 . . . . 129 . . . 5804 1 stop_ save_