data_6965 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6965 _Entry.Title ; 1H and 15N assignment of the soluble domain of the ba3 oxidase subunit II of Thermus thermophilus in the oxidized state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-01 _Entry.Accession_date 2006-02-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 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 Lucia Muresanu . . . 6965 2 Primoz Pristovsek . . . 6965 3 Frank Loehr . . . 6965 4 Oliver Maneg . . . 6965 5 Marco Mukrasch . D. . 6965 6 Heinz Rueterjans . . . 6965 7 Bernd Ludwig . . . 6965 8 Christian Luecke . . . 6965 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6965 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 122 6965 '1H chemical shifts' 871 6965 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2006-04-26 . original author 'original release' 6965 1 . . 2006-05-16 . update author 'complete the citation saveframe' 6965 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5819 'same protein in reduced state' 6965 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6965 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16554303 _Citation.Full_citation . _Citation.Title ; The electron transfer complex between cytochrome c552 and the CuA domain of the Thermus thermophilus ba3 oxidase - a combined NMR and computational approach ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 20 _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 14503 _Citation.Page_last 14513 _Citation.Year 2006 _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 Lucia Muresanu . . . 6965 1 2 Primoz Pristovsek . . . 6965 1 3 Frank Loehr . . . 6965 1 4 Oliver Maneg . . . 6965 1 5 Marco Mukrasch . D. . 6965 1 6 Heinz Rueterjans . . . 6965 1 7 Bernd Ludwig . . . 6965 1 8 Christian Luecke . . . 6965 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CuA center' 6965 1 'redox protein' 6965 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 6965 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8639488 _Citation.Full_citation ; Slutter CE, Sanders D, Wittung P, Malmstrom BG, Aasa R, Richards JH, Gray HB, Fee JA. Water-soluble, recombinant CuA-domain of the cytochrome ba3 subunit II from Thermus thermophilus. Biochemistry. 1996 Mar 19;35(11):3387-95. ; _Citation.Title 'Water-soluble, recombinant CuA-domain of the cytochrome ba3 subunit II from Thermus thermophilus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 35 _Citation.Journal_issue 11 _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 3387 _Citation.Page_last 3395 _Citation.Year 1996 _Citation.Details ; Recently, the genes of cytochrome ba3 from thermus thermophilus [Keightley, J.A., et al. (1995) J. Biol. Chem. 270, 20345-20358], a homolog of the heme-copper oxidase family, have been cloned. We report here expression of a truncated gene, encoding the copper A (CuA) domain of cytochrome ba3, that is regulated by a T7 RNA polymerase promoter in Escherichia coli. The CuA-containing domain is purified in high yields as a water-soluble, thermostable, purple-colored protein. Copper analysis by chemical assay, mass spectrometry, X-ray fluorescence, and EPR spin quantification show that this protein contains two copper ions bound in a mixed-valence state, indicating that the CuA site in cytochrome ba3, is a binuclear center. The absorption spectrum of the CuA site, free of the heme interference in cytochrome ba3, is similar to the spectra of other soluble fragments from the aa3-type oxidase of Parachccus denitrificans [Lappalainen, P., et al. (1993) J. Biol Chem. 268, 26416-26421] and the caa3-type oxidase of Bacillus subtilis [von Wachenfeldt, C. et al. (1994) FEBS Lett. 340, 109-113]. There are intense bands at 480 nm (3100 M(-1) cm(-1)) and 530 nm (3200 M(-1) cm(-1)), a band in the near -IR centered at 790 nm (1900 M(-1) cn(-1)), and a weaker band at 363 nm (1300M(-1) cm(-1)). The visible CD spectrum shows a positive-going band at 460 nm and a negative-going band at 527 nm, the opposite signs of which may result from the binuclear nature of the site. The secondary structure prediction from the far-UV CD spectrum indicates that this domain is predominantly beta-sheet, in agreement with the recent X-ray structure reported for the complete P. denitrificans cytochrome aa3 molecule [Iwata, S., et al. (1995) Nature 376, 660-669] and the engineered, purple CyoA protein [Wilmanns, M., et al. (1996) Proc. Natl Acad. Sci. U.S.A. 92, 11955-11959]. However, the thermostability of the fragment described here (Tm approximately 80 degrees C) and the stable binding of copper over a broad pH range (pH 3-9) suggest this protein may be uniquely suitable for detailed physical-chemical study. ; 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 'C E' Slutter C. E. . 6965 2 2 D Sanders D. . . 6965 2 3 P Wittung P. . . 6965 2 4 'B G' Malmstrom B. G. . 6965 2 5 R Aasa R. . . 6965 2 6 'J H' Richards J. H. . 6965 2 7 'H B' Gray H. B. . 6965 2 8 'J A' Fee J. A. . 6965 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CuA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CuA _Assembly.Entry_ID 6965 _Assembly.ID 1 _Assembly.Name 'CuA domain' _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 yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 15063 _Assembly.Enzyme_commission_number . _Assembly.Details ; Upon oxidation, the copper center changes from +2 to +3 oxidation state. Since this charge is shared equally by both copper ions, each copper has a valence of +1.5 in the oxidized form ("mixed valence"). ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6965 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 'CuA domain' 1 $CuA . . . native . . . . . 6965 1 2 'COPPER (I) ION, 1' 2 $CU1 . . . native . . . . . 6965 1 3 'COPPER (II) ION, 2' 3 $CU . . . native . . . . . 6965 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 coordination single . 1 . 1 HIS 125 125 ND1 . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6965 1 2 coordination single . 1 . 1 GLN 119 119 OE1 . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6965 1 3 coordination single . 1 . 1 CYS 117 117 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6965 1 4 coordination single . 1 . 1 CYS 121 121 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6965 1 5 coordination single . 1 . 1 HIS 82 82 ND1 . 3 . 3 CU 1 1 CU . . . . . . . . . . 6965 1 6 coordination single . 1 . 1 MET 128 128 SD . 3 . 3 CU 1 1 CU . . . . . . . . . . 6965 1 7 coordination single . 1 . 1 CYS 117 117 SG . 3 . 3 CU 1 1 CU . . . . . . . . . . 6965 1 8 coordination single . 1 . 1 CYS 121 121 SG . 3 . 3 CU 1 1 CU . . . . . . . . . . 6965 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1EHK . . . . . ; Residues 2-33, including the N-terminal transmembrane anchor, were cut out in the soluble CuA domain. ; 6965 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CuA abbreviation 6965 1 'CuA domain' system 6965 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer protein' 6965 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CuA _Entity.Sf_category entity _Entity.Sf_framecode CuA _Entity.Entry_ID 6965 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CuA domain' _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 ; MAYTLATHTAGVIPAGKLER VDPTTVRQEGPWADPAQAVV QTGPNQYTVYVLAFAFGYQP NPIEVPQGAEIVFKITSPDV IHGFHVEGTNINVEVLPGEV STVRYTFKRPGEYRIICNQY CGLGHQNMFGTIVVKE ; _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 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CuA abbreviation 6965 1 'CuA domain' common 6965 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 33 MET . 6965 1 2 34 ALA . 6965 1 3 35 TYR . 6965 1 4 36 THR . 6965 1 5 37 LEU . 6965 1 6 38 ALA . 6965 1 7 39 THR . 6965 1 8 40 HIS . 6965 1 9 41 THR . 6965 1 10 42 ALA . 6965 1 11 43 GLY . 6965 1 12 44 VAL . 6965 1 13 45 ILE . 6965 1 14 46 PRO . 6965 1 15 47 ALA . 6965 1 16 48 GLY . 6965 1 17 49 LYS . 6965 1 18 50 LEU . 6965 1 19 51 GLU . 6965 1 20 52 ARG . 6965 1 21 53 VAL . 6965 1 22 54 ASP . 6965 1 23 55 PRO . 6965 1 24 56 THR . 6965 1 25 57 THR . 6965 1 26 58 VAL . 6965 1 27 59 ARG . 6965 1 28 60 GLN . 6965 1 29 61 GLU . 6965 1 30 62 GLY . 6965 1 31 63 PRO . 6965 1 32 64 TRP . 6965 1 33 65 ALA . 6965 1 34 66 ASP . 6965 1 35 67 PRO . 6965 1 36 68 ALA . 6965 1 37 69 GLN . 6965 1 38 70 ALA . 6965 1 39 71 VAL . 6965 1 40 72 VAL . 6965 1 41 73 GLN . 6965 1 42 74 THR . 6965 1 43 75 GLY . 6965 1 44 76 PRO . 6965 1 45 77 ASN . 6965 1 46 78 GLN . 6965 1 47 79 TYR . 6965 1 48 80 THR . 6965 1 49 81 VAL . 6965 1 50 82 TYR . 6965 1 51 83 VAL . 6965 1 52 84 LEU . 6965 1 53 85 ALA . 6965 1 54 86 PHE . 6965 1 55 87 ALA . 6965 1 56 88 PHE . 6965 1 57 89 GLY . 6965 1 58 90 TYR . 6965 1 59 91 GLN . 6965 1 60 92 PRO . 6965 1 61 93 ASN . 6965 1 62 94 PRO . 6965 1 63 95 ILE . 6965 1 64 96 GLU . 6965 1 65 97 VAL . 6965 1 66 98 PRO . 6965 1 67 99 GLN . 6965 1 68 100 GLY . 6965 1 69 101 ALA . 6965 1 70 102 GLU . 6965 1 71 103 ILE . 6965 1 72 104 VAL . 6965 1 73 105 PHE . 6965 1 74 106 LYS . 6965 1 75 107 ILE . 6965 1 76 108 THR . 6965 1 77 109 SER . 6965 1 78 110 PRO . 6965 1 79 111 ASP . 6965 1 80 112 VAL . 6965 1 81 113 ILE . 6965 1 82 114 HIS . 6965 1 83 115 GLY . 6965 1 84 116 PHE . 6965 1 85 117 HIS . 6965 1 86 118 VAL . 6965 1 87 119 GLU . 6965 1 88 120 GLY . 6965 1 89 121 THR . 6965 1 90 122 ASN . 6965 1 91 123 ILE . 6965 1 92 124 ASN . 6965 1 93 125 VAL . 6965 1 94 126 GLU . 6965 1 95 127 VAL . 6965 1 96 128 LEU . 6965 1 97 129 PRO . 6965 1 98 130 GLY . 6965 1 99 131 GLU . 6965 1 100 132 VAL . 6965 1 101 133 SER . 6965 1 102 134 THR . 6965 1 103 135 VAL . 6965 1 104 136 ARG . 6965 1 105 137 TYR . 6965 1 106 138 THR . 6965 1 107 139 PHE . 6965 1 108 140 LYS . 6965 1 109 141 ARG . 6965 1 110 142 PRO . 6965 1 111 143 GLY . 6965 1 112 144 GLU . 6965 1 113 145 TYR . 6965 1 114 146 ARG . 6965 1 115 147 ILE . 6965 1 116 148 ILE . 6965 1 117 149 CYS . 6965 1 118 150 ASN . 6965 1 119 151 GLN . 6965 1 120 152 TYR . 6965 1 121 153 CYS . 6965 1 122 154 GLY . 6965 1 123 155 LEU . 6965 1 124 156 GLY . 6965 1 125 157 HIS . 6965 1 126 158 GLN . 6965 1 127 159 ASN . 6965 1 128 160 MET . 6965 1 129 161 PHE . 6965 1 130 162 GLY . 6965 1 131 163 THR . 6965 1 132 164 ILE . 6965 1 133 165 VAL . 6965 1 134 166 VAL . 6965 1 135 167 LYS . 6965 1 136 168 GLU . 6965 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 6965 1 . ALA 2 2 6965 1 . TYR 3 3 6965 1 . THR 4 4 6965 1 . LEU 5 5 6965 1 . ALA 6 6 6965 1 . THR 7 7 6965 1 . HIS 8 8 6965 1 . THR 9 9 6965 1 . ALA 10 10 6965 1 . GLY 11 11 6965 1 . VAL 12 12 6965 1 . ILE 13 13 6965 1 . PRO 14 14 6965 1 . ALA 15 15 6965 1 . GLY 16 16 6965 1 . LYS 17 17 6965 1 . LEU 18 18 6965 1 . GLU 19 19 6965 1 . ARG 20 20 6965 1 . VAL 21 21 6965 1 . ASP 22 22 6965 1 . PRO 23 23 6965 1 . THR 24 24 6965 1 . THR 25 25 6965 1 . VAL 26 26 6965 1 . ARG 27 27 6965 1 . GLN 28 28 6965 1 . GLU 29 29 6965 1 . GLY 30 30 6965 1 . PRO 31 31 6965 1 . TRP 32 32 6965 1 . ALA 33 33 6965 1 . ASP 34 34 6965 1 . PRO 35 35 6965 1 . ALA 36 36 6965 1 . GLN 37 37 6965 1 . ALA 38 38 6965 1 . VAL 39 39 6965 1 . VAL 40 40 6965 1 . GLN 41 41 6965 1 . THR 42 42 6965 1 . GLY 43 43 6965 1 . PRO 44 44 6965 1 . ASN 45 45 6965 1 . GLN 46 46 6965 1 . TYR 47 47 6965 1 . THR 48 48 6965 1 . VAL 49 49 6965 1 . TYR 50 50 6965 1 . VAL 51 51 6965 1 . LEU 52 52 6965 1 . ALA 53 53 6965 1 . PHE 54 54 6965 1 . ALA 55 55 6965 1 . PHE 56 56 6965 1 . GLY 57 57 6965 1 . TYR 58 58 6965 1 . GLN 59 59 6965 1 . PRO 60 60 6965 1 . ASN 61 61 6965 1 . PRO 62 62 6965 1 . ILE 63 63 6965 1 . GLU 64 64 6965 1 . VAL 65 65 6965 1 . PRO 66 66 6965 1 . GLN 67 67 6965 1 . GLY 68 68 6965 1 . ALA 69 69 6965 1 . GLU 70 70 6965 1 . ILE 71 71 6965 1 . VAL 72 72 6965 1 . PHE 73 73 6965 1 . LYS 74 74 6965 1 . ILE 75 75 6965 1 . THR 76 76 6965 1 . SER 77 77 6965 1 . PRO 78 78 6965 1 . ASP 79 79 6965 1 . VAL 80 80 6965 1 . ILE 81 81 6965 1 . HIS 82 82 6965 1 . GLY 83 83 6965 1 . PHE 84 84 6965 1 . HIS 85 85 6965 1 . VAL 86 86 6965 1 . GLU 87 87 6965 1 . GLY 88 88 6965 1 . THR 89 89 6965 1 . ASN 90 90 6965 1 . ILE 91 91 6965 1 . ASN 92 92 6965 1 . VAL 93 93 6965 1 . GLU 94 94 6965 1 . VAL 95 95 6965 1 . LEU 96 96 6965 1 . PRO 97 97 6965 1 . GLY 98 98 6965 1 . GLU 99 99 6965 1 . VAL 100 100 6965 1 . SER 101 101 6965 1 . THR 102 102 6965 1 . VAL 103 103 6965 1 . ARG 104 104 6965 1 . TYR 105 105 6965 1 . THR 106 106 6965 1 . PHE 107 107 6965 1 . LYS 108 108 6965 1 . ARG 109 109 6965 1 . PRO 110 110 6965 1 . GLY 111 111 6965 1 . GLU 112 112 6965 1 . TYR 113 113 6965 1 . ARG 114 114 6965 1 . ILE 115 115 6965 1 . ILE 116 116 6965 1 . CYS 117 117 6965 1 . ASN 118 118 6965 1 . GLN 119 119 6965 1 . TYR 120 120 6965 1 . CYS 121 121 6965 1 . GLY 122 122 6965 1 . LEU 123 123 6965 1 . GLY 124 124 6965 1 . HIS 125 125 6965 1 . GLN 126 126 6965 1 . ASN 127 127 6965 1 . MET 128 128 6965 1 . PHE 129 129 6965 1 . GLY 130 130 6965 1 . THR 131 131 6965 1 . ILE 132 132 6965 1 . VAL 133 133 6965 1 . VAL 134 134 6965 1 . LYS 135 135 6965 1 . GLU 136 136 6965 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 6965 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CU1 . 6965 2 stop_ save_ save_CU _Entity.Sf_category entity _Entity.Sf_framecode CU _Entity.Entry_ID 6965 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CU _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CU _Entity.Nonpolymer_comp_label $chem_comp_CU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CU . 6965 3 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 6965 _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 $CuA . 274 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Bacteria . Thermus thermophilus HB8 . . . . . . . 27634 . . . . . . . cbaB . . . . 6965 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 6965 _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 $CuA . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pMA10 . . . . . . 6965 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 6965 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 14 23:21:43 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu+] SMILES ACDLabs 10.04 6965 CU1 [Cu+] SMILES CACTVS 3.341 6965 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 6965 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 6965 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6965 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 6965 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 6965 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 6965 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6965 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6965 CU1 stop_ save_ save_chem_comp_CU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU _Chem_comp.Entry_ID 6965 _Chem_comp.ID CU _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 14 23:20:36 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu++] SMILES CACTVS 3.341 6965 CU [Cu++] SMILES_CANONICAL CACTVS 3.341 6965 CU [Cu+2] SMILES ACDLabs 10.04 6965 CU [Cu+2] SMILES 'OpenEye OEToolkits' 1.5.0 6965 CU [Cu+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6965 CU InChI=1S/Cu/q+2 InChI InChI 1.03 6965 CU JPVYNHNXODAKFH-UHFFFAOYSA-N InChIKey InChI 1.03 6965 CU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 6965 CU 'copper(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6965 CU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU . CU . . CU . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6965 CU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6965 _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 'CuA domain' '[U-98% 15N]' . . 1 $CuA . . 1.2 . . mM . . . . 6965 1 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 6965 1 3 'potassium hexacyanoferrate (III)' . . . . . . . 5 . . mM . . . . 6965 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6965 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CuA domain' . . . 1 $CuA . . 2.0 . . mM . . . . 6965 2 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 6965 2 3 'potassium hexacyanoferrate (III)' . . . . . . . 5 . . mM . . . . 6965 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 6965 _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 6.0 0.1 pH 6965 1 temperature 298 0.1 K 6965 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6965 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 6965 1 'data processing' 6965 1 stop_ save_ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 6965 _Software.ID 2 _Software.Name AURELIA _Software.Version 2.5.9 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6965 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6965 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6965 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 600 . . . 6965 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 6965 _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 '15N-1H TROSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6965 1 2 '15N-1H TOCSY-TROSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6965 1 3 '15N-1H NOESY-TROSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6965 1 4 '1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6965 1 5 '1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6965 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6965 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6965 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6965 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6965 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 6965 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 $sample_1 . 6965 1 . . 2 $sample_2 . 6965 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 3 3 TYR HA H 1 4.67 0.01 . 1 . . . . 35 . . . 6965 1 2 . 1 1 3 3 TYR HB2 H 1 3.02 0.01 . 2 . . . . 35 . . . 6965 1 3 . 1 1 3 3 TYR HB3 H 1 2.98 0.01 . 2 . . . . 35 . . . 6965 1 4 . 1 1 3 3 TYR HD1 H 1 7.11 0.01 . 1 . . . . 35 . . . 6965 1 5 . 1 1 3 3 TYR HD2 H 1 7.11 0.01 . 1 . . . . 35 . . . 6965 1 6 . 1 1 3 3 TYR HE1 H 1 6.80 0.01 . 1 . . . . 35 . . . 6965 1 7 . 1 1 3 3 TYR HE2 H 1 6.80 0.01 . 1 . . . . 35 . . . 6965 1 8 . 1 1 4 4 THR H H 1 8.14 0.01 . 1 . . . . 36 . . . 6965 1 9 . 1 1 4 4 THR HA H 1 4.30 0.01 . 1 . . . . 36 . . . 6965 1 10 . 1 1 4 4 THR HB H 1 4.10 0.01 . 1 . . . . 36 . . . 6965 1 11 . 1 1 4 4 THR HG21 H 1 1.15 0.01 . 1 . . . . 36 . . . 6965 1 12 . 1 1 4 4 THR HG22 H 1 1.15 0.01 . 1 . . . . 36 . . . 6965 1 13 . 1 1 4 4 THR HG23 H 1 1.15 0.01 . 1 . . . . 36 . . . 6965 1 14 . 1 1 5 5 LEU H H 1 8.19 0.01 . 1 . . . . 37 . . . 6965 1 15 . 1 1 5 5 LEU HA H 1 4.31 0.01 . 1 . . . . 37 . . . 6965 1 16 . 1 1 5 5 LEU HB2 H 1 1.60 0.01 . 1 . . . . 37 . . . 6965 1 17 . 1 1 5 5 LEU HB3 H 1 1.60 0.01 . 1 . . . . 37 . . . 6965 1 18 . 1 1 5 5 LEU HG H 1 1.61 0.01 . 1 . . . . 37 . . . 6965 1 19 . 1 1 5 5 LEU HD11 H 1 0.94 0.01 . 2 . . . . 37 . . . 6965 1 20 . 1 1 5 5 LEU HD12 H 1 0.94 0.01 . 2 . . . . 37 . . . 6965 1 21 . 1 1 5 5 LEU HD13 H 1 0.94 0.01 . 2 . . . . 37 . . . 6965 1 22 . 1 1 5 5 LEU HD21 H 1 0.89 0.01 . 2 . . . . 37 . . . 6965 1 23 . 1 1 5 5 LEU HD22 H 1 0.89 0.01 . 2 . . . . 37 . . . 6965 1 24 . 1 1 5 5 LEU HD23 H 1 0.89 0.01 . 2 . . . . 37 . . . 6965 1 25 . 1 1 6 6 ALA H H 1 8.34 0.01 . 1 . . . . 38 . . . 6965 1 26 . 1 1 6 6 ALA HA H 1 4.36 0.01 . 1 . . . . 38 . . . 6965 1 27 . 1 1 6 6 ALA HB1 H 1 1.38 0.01 . 1 . . . . 38 . . . 6965 1 28 . 1 1 6 6 ALA HB2 H 1 1.38 0.01 . 1 . . . . 38 . . . 6965 1 29 . 1 1 6 6 ALA HB3 H 1 1.38 0.01 . 1 . . . . 38 . . . 6965 1 30 . 1 1 7 7 THR H H 1 8.04 0.01 . 1 . . . . 39 . . . 6965 1 31 . 1 1 7 7 THR HA H 1 4.29 0.01 . 1 . . . . 39 . . . 6965 1 32 . 1 1 7 7 THR HB H 1 4.19 0.01 . 1 . . . . 39 . . . 6965 1 33 . 1 1 7 7 THR HG21 H 1 1.17 0.01 . 1 . . . . 39 . . . 6965 1 34 . 1 1 7 7 THR HG22 H 1 1.17 0.01 . 1 . . . . 39 . . . 6965 1 35 . 1 1 7 7 THR HG23 H 1 1.17 0.01 . 1 . . . . 39 . . . 6965 1 36 . 1 1 8 8 HIS H H 1 8.41 0.01 . 1 . . . . 40 . . . 6965 1 37 . 1 1 8 8 HIS HA H 1 4.76 0.01 . 1 . . . . 40 . . . 6965 1 38 . 1 1 8 8 HIS HB2 H 1 3.23 0.01 . 2 . . . . 40 . . . 6965 1 39 . 1 1 8 8 HIS HB3 H 1 3.16 0.01 . 2 . . . . 40 . . . 6965 1 40 . 1 1 9 9 THR H H 1 8.18 0.01 . 1 . . . . 41 . . . 6965 1 41 . 1 1 9 9 THR HA H 1 4.30 0.01 . 1 . . . . 41 . . . 6965 1 42 . 1 1 9 9 THR HB H 1 4.18 0.01 . 1 . . . . 41 . . . 6965 1 43 . 1 1 9 9 THR HG21 H 1 1.17 0.01 . 1 . . . . 41 . . . 6965 1 44 . 1 1 9 9 THR HG22 H 1 1.17 0.01 . 1 . . . . 41 . . . 6965 1 45 . 1 1 9 9 THR HG23 H 1 1.17 0.01 . 1 . . . . 41 . . . 6965 1 46 . 1 1 10 10 ALA H H 1 8.41 0.01 . 1 . . . . 42 . . . 6965 1 47 . 1 1 10 10 ALA HA H 1 4.38 0.01 . 1 . . . . 42 . . . 6965 1 48 . 1 1 10 10 ALA HB1 H 1 1.41 0.01 . 1 . . . . 42 . . . 6965 1 49 . 1 1 10 10 ALA HB2 H 1 1.41 0.01 . 1 . . . . 42 . . . 6965 1 50 . 1 1 10 10 ALA HB3 H 1 1.41 0.01 . 1 . . . . 42 . . . 6965 1 51 . 1 1 10 10 ALA N N 15 126.7 0.1 . 1 . . . . 42 . . . 6965 1 52 . 1 1 11 11 GLY H H 1 8.37 0.01 . 9 . . . . 43 . . . 6965 1 53 . 1 1 11 11 GLY HA2 H 1 3.93 0.01 . 9 . . . . 43 . . . 6965 1 54 . 1 1 11 11 GLY HA3 H 1 3.93 0.01 . 9 . . . . 43 . . . 6965 1 55 . 1 1 11 11 GLY N N 15 108.8 0.1 . 9 . . . . 43 . . . 6965 1 56 . 1 1 12 12 VAL H H 1 8.22 0.01 . 1 . . . . 44 . . . 6965 1 57 . 1 1 12 12 VAL HA H 1 4.12 0.01 . 1 . . . . 44 . . . 6965 1 58 . 1 1 12 12 VAL HB H 1 2.03 0.01 . 1 . . . . 44 . . . 6965 1 59 . 1 1 12 12 VAL HG11 H 1 0.91 0.01 . 2 . . . . 44 . . . 6965 1 60 . 1 1 12 12 VAL HG12 H 1 0.91 0.01 . 2 . . . . 44 . . . 6965 1 61 . 1 1 12 12 VAL HG13 H 1 0.91 0.01 . 2 . . . . 44 . . . 6965 1 62 . 1 1 12 12 VAL HG21 H 1 0.89 0.01 . 2 . . . . 44 . . . 6965 1 63 . 1 1 12 12 VAL HG22 H 1 0.89 0.01 . 2 . . . . 44 . . . 6965 1 64 . 1 1 12 12 VAL HG23 H 1 0.89 0.01 . 2 . . . . 44 . . . 6965 1 65 . 1 1 12 12 VAL N N 15 119.9 0.1 . 1 . . . . 44 . . . 6965 1 66 . 1 1 13 13 ILE H H 1 8.37 0.01 . 1 . . . . 45 . . . 6965 1 67 . 1 1 13 13 ILE HA H 1 4.48 0.01 . 1 . . . . 45 . . . 6965 1 68 . 1 1 13 13 ILE HB H 1 1.87 0.01 . 1 . . . . 45 . . . 6965 1 69 . 1 1 13 13 ILE HG12 H 1 1.52 0.01 . 2 . . . . 45 . . . 6965 1 70 . 1 1 13 13 ILE HG13 H 1 1.20 0.01 . 2 . . . . 45 . . . 6965 1 71 . 1 1 13 13 ILE HG21 H 1 0.95 0.01 . 1 . . . . 45 . . . 6965 1 72 . 1 1 13 13 ILE HG22 H 1 0.95 0.01 . 1 . . . . 45 . . . 6965 1 73 . 1 1 13 13 ILE HG23 H 1 0.95 0.01 . 1 . . . . 45 . . . 6965 1 74 . 1 1 13 13 ILE HD11 H 1 0.85 0.01 . 1 . . . . 45 . . . 6965 1 75 . 1 1 13 13 ILE HD12 H 1 0.85 0.01 . 1 . . . . 45 . . . 6965 1 76 . 1 1 13 13 ILE HD13 H 1 0.85 0.01 . 1 . . . . 45 . . . 6965 1 77 . 1 1 13 13 ILE N N 15 127.3 0.1 . 1 . . . . 45 . . . 6965 1 78 . 1 1 14 14 PRO HA H 1 4.40 0.01 . 1 . . . . 46 . . . 6965 1 79 . 1 1 14 14 PRO HB2 H 1 2.30 0.01 . 2 . . . . 46 . . . 6965 1 80 . 1 1 14 14 PRO HB3 H 1 1.94 0.01 . 2 . . . . 46 . . . 6965 1 81 . 1 1 14 14 PRO HG2 H 1 2.06 0.01 . 2 . . . . 46 . . . 6965 1 82 . 1 1 14 14 PRO HG3 H 1 1.98 0.01 . 2 . . . . 46 . . . 6965 1 83 . 1 1 14 14 PRO HD2 H 1 3.95 0.01 . 2 . . . . 46 . . . 6965 1 84 . 1 1 14 14 PRO HD3 H 1 3.68 0.01 . 2 . . . . 46 . . . 6965 1 85 . 1 1 15 15 ALA H H 1 8.39 0.01 . 1 . . . . 47 . . . 6965 1 86 . 1 1 15 15 ALA HA H 1 4.32 0.01 . 1 . . . . 47 . . . 6965 1 87 . 1 1 15 15 ALA HB1 H 1 1.41 0.01 . 1 . . . . 47 . . . 6965 1 88 . 1 1 15 15 ALA HB2 H 1 1.41 0.01 . 1 . . . . 47 . . . 6965 1 89 . 1 1 15 15 ALA HB3 H 1 1.41 0.01 . 1 . . . . 47 . . . 6965 1 90 . 1 1 15 15 ALA N N 15 124.6 0.1 . 1 . . . . 47 . . . 6965 1 91 . 1 1 16 16 GLY H H 1 8.40 0.01 . 1 . . . . 48 . . . 6965 1 92 . 1 1 16 16 GLY HA2 H 1 3.98 0.01 . 1 . . . . 48 . . . 6965 1 93 . 1 1 16 16 GLY HA3 H 1 3.98 0.01 . 1 . . . . 48 . . . 6965 1 94 . 1 1 16 16 GLY N N 15 108.1 0.1 . 1 . . . . 48 . . . 6965 1 95 . 1 1 17 17 LYS H H 1 8.19 0.01 . 1 . . . . 49 . . . 6965 1 96 . 1 1 17 17 LYS HA H 1 4.38 0.01 . 1 . . . . 49 . . . 6965 1 97 . 1 1 17 17 LYS HB2 H 1 1.87 0.01 . 2 . . . . 49 . . . 6965 1 98 . 1 1 17 17 LYS HB3 H 1 1.77 0.01 . 2 . . . . 49 . . . 6965 1 99 . 1 1 17 17 LYS HG2 H 1 1.45 0.01 . 2 . . . . 49 . . . 6965 1 100 . 1 1 17 17 LYS HG3 H 1 1.41 0.01 . 2 . . . . 49 . . . 6965 1 101 . 1 1 17 17 LYS HD2 H 1 1.69 0.01 . 1 . . . . 49 . . . 6965 1 102 . 1 1 17 17 LYS HD3 H 1 1.69 0.01 . 1 . . . . 49 . . . 6965 1 103 . 1 1 17 17 LYS HE2 H 1 3.01 0.01 . 1 . . . . 49 . . . 6965 1 104 . 1 1 17 17 LYS HE3 H 1 3.01 0.01 . 1 . . . . 49 . . . 6965 1 105 . 1 1 17 17 LYS N N 15 120.8 0.1 . 1 . . . . 49 . . . 6965 1 106 . 1 1 18 18 LEU H H 1 8.23 0.01 . 1 . . . . 50 . . . 6965 1 107 . 1 1 18 18 LEU HA H 1 4.43 0.01 . 1 . . . . 50 . . . 6965 1 108 . 1 1 18 18 LEU HB2 H 1 1.68 0.01 . 2 . . . . 50 . . . 6965 1 109 . 1 1 18 18 LEU HB3 H 1 1.64 0.01 . 2 . . . . 50 . . . 6965 1 110 . 1 1 18 18 LEU HG H 1 1.65 0.01 . 1 . . . . 50 . . . 6965 1 111 . 1 1 18 18 LEU HD11 H 1 0.97 0.01 . 2 . . . . 50 . . . 6965 1 112 . 1 1 18 18 LEU HD12 H 1 0.97 0.01 . 2 . . . . 50 . . . 6965 1 113 . 1 1 18 18 LEU HD13 H 1 0.97 0.01 . 2 . . . . 50 . . . 6965 1 114 . 1 1 18 18 LEU HD21 H 1 0.93 0.01 . 2 . . . . 50 . . . 6965 1 115 . 1 1 18 18 LEU HD22 H 1 0.93 0.01 . 2 . . . . 50 . . . 6965 1 116 . 1 1 18 18 LEU HD23 H 1 0.93 0.01 . 2 . . . . 50 . . . 6965 1 117 . 1 1 18 18 LEU N N 15 123.6 0.1 . 1 . . . . 50 . . . 6965 1 118 . 1 1 19 19 GLU H H 1 8.69 0.01 . 1 . . . . 51 . . . 6965 1 119 . 1 1 19 19 GLU HA H 1 4.43 0.01 . 1 . . . . 51 . . . 6965 1 120 . 1 1 19 19 GLU HB2 H 1 2.13 0.01 . 2 . . . . 51 . . . 6965 1 121 . 1 1 19 19 GLU HB3 H 1 2.00 0.01 . 2 . . . . 51 . . . 6965 1 122 . 1 1 19 19 GLU HG2 H 1 2.34 0.01 . 2 . . . . 51 . . . 6965 1 123 . 1 1 19 19 GLU HG3 H 1 2.20 0.01 . 2 . . . . 51 . . . 6965 1 124 . 1 1 19 19 GLU N N 15 124.2 0.1 . 1 . . . . 51 . . . 6965 1 125 . 1 1 20 20 ARG H H 1 8.23 0.01 . 1 . . . . 52 . . . 6965 1 126 . 1 1 20 20 ARG HA H 1 4.96 0.01 . 1 . . . . 52 . . . 6965 1 127 . 1 1 20 20 ARG HB2 H 1 1.88 0.01 . 2 . . . . 52 . . . 6965 1 128 . 1 1 20 20 ARG HB3 H 1 1.72 0.01 . 2 . . . . 52 . . . 6965 1 129 . 1 1 20 20 ARG HG2 H 1 1.68 0.01 . 2 . . . . 52 . . . 6965 1 130 . 1 1 20 20 ARG HG3 H 1 1.60 0.01 . 2 . . . . 52 . . . 6965 1 131 . 1 1 20 20 ARG HD2 H 1 3.23 0.01 . 1 . . . . 52 . . . 6965 1 132 . 1 1 20 20 ARG HD3 H 1 3.23 0.01 . 1 . . . . 52 . . . 6965 1 133 . 1 1 20 20 ARG HE H 1 7.34 0.01 . 1 . . . . 52 . . . 6965 1 134 . 1 1 20 20 ARG N N 15 123.0 0.1 . 1 . . . . 52 . . . 6965 1 135 . 1 1 20 20 ARG NE N 15 85.0 0.1 . 1 . . . . 52 . . . 6965 1 136 . 1 1 21 21 VAL H H 1 8.09 0.01 . 1 . . . . 53 . . . 6965 1 137 . 1 1 21 21 VAL HA H 1 4.38 0.01 . 1 . . . . 53 . . . 6965 1 138 . 1 1 21 21 VAL HB H 1 1.81 0.01 . 1 . . . . 53 . . . 6965 1 139 . 1 1 21 21 VAL HG11 H 1 0.59 0.01 . 1 . . . . 53 . . . 6965 1 140 . 1 1 21 21 VAL HG12 H 1 0.59 0.01 . 1 . . . . 53 . . . 6965 1 141 . 1 1 21 21 VAL HG13 H 1 0.59 0.01 . 1 . . . . 53 . . . 6965 1 142 . 1 1 21 21 VAL HG21 H 1 0.40 0.01 . 1 . . . . 53 . . . 6965 1 143 . 1 1 21 21 VAL HG22 H 1 0.40 0.01 . 1 . . . . 53 . . . 6965 1 144 . 1 1 21 21 VAL HG23 H 1 0.40 0.01 . 1 . . . . 53 . . . 6965 1 145 . 1 1 21 21 VAL N N 15 117.6 0.1 . 1 . . . . 53 . . . 6965 1 146 . 1 1 22 22 ASP H H 1 8.32 0.01 . 1 . . . . 54 . . . 6965 1 147 . 1 1 22 22 ASP HA H 1 4.97 0.01 . 1 . . . . 54 . . . 6965 1 148 . 1 1 22 22 ASP HB2 H 1 3.14 0.01 . 2 . . . . 54 . . . 6965 1 149 . 1 1 22 22 ASP HB3 H 1 2.49 0.01 . 2 . . . . 54 . . . 6965 1 150 . 1 1 22 22 ASP N N 15 123.2 0.1 . 1 . . . . 54 . . . 6965 1 151 . 1 1 23 23 PRO HA H 1 4.30 0.01 . 9 . . . . 55 . . . 6965 1 152 . 1 1 23 23 PRO HB2 H 1 2.24 0.01 . 9 . . . . 55 . . . 6965 1 153 . 1 1 23 23 PRO HB3 H 1 2.24 0.01 . 9 . . . . 55 . . . 6965 1 154 . 1 1 23 23 PRO HG2 H 1 2.06 0.01 . 9 . . . . 55 . . . 6965 1 155 . 1 1 23 23 PRO HG3 H 1 1.94 0.01 . 9 . . . . 55 . . . 6965 1 156 . 1 1 23 23 PRO HD2 H 1 4.16 0.01 . 9 . . . . 55 . . . 6965 1 157 . 1 1 23 23 PRO HD3 H 1 3.99 0.01 . 9 . . . . 55 . . . 6965 1 158 . 1 1 24 24 THR H H 1 8.43 0.01 . 1 . . . . 56 . . . 6965 1 159 . 1 1 24 24 THR HA H 1 4.26 0.01 . 1 . . . . 56 . . . 6965 1 160 . 1 1 24 24 THR HB H 1 4.27 0.01 . 9 . . . . 56 . . . 6965 1 161 . 1 1 24 24 THR HG21 H 1 1.30 0.01 . 1 . . . . 56 . . . 6965 1 162 . 1 1 24 24 THR HG22 H 1 1.30 0.01 . 1 . . . . 56 . . . 6965 1 163 . 1 1 24 24 THR HG23 H 1 1.30 0.01 . 1 . . . . 56 . . . 6965 1 164 . 1 1 24 24 THR N N 15 108.5 0.1 . 1 . . . . 56 . . . 6965 1 165 . 1 1 25 25 THR H H 1 7.43 0.01 . 1 . . . . 57 . . . 6965 1 166 . 1 1 25 25 THR HA H 1 4.74 0.01 . 1 . . . . 57 . . . 6965 1 167 . 1 1 25 25 THR HB H 1 4.55 0.01 . 1 . . . . 57 . . . 6965 1 168 . 1 1 25 25 THR HG21 H 1 1.07 0.01 . 1 . . . . 57 . . . 6965 1 169 . 1 1 25 25 THR HG22 H 1 1.07 0.01 . 1 . . . . 57 . . . 6965 1 170 . 1 1 25 25 THR HG23 H 1 1.07 0.01 . 1 . . . . 57 . . . 6965 1 171 . 1 1 25 25 THR N N 15 108.3 0.1 . 1 . . . . 57 . . . 6965 1 172 . 1 1 26 26 VAL H H 1 7.12 0.01 . 1 . . . . 58 . . . 6965 1 173 . 1 1 26 26 VAL HA H 1 4.21 0.01 . 1 . . . . 58 . . . 6965 1 174 . 1 1 26 26 VAL HB H 1 2.05 0.01 . 1 . . . . 58 . . . 6965 1 175 . 1 1 26 26 VAL HG11 H 1 0.77 0.01 . 1 . . . . 58 . . . 6965 1 176 . 1 1 26 26 VAL HG12 H 1 0.77 0.01 . 1 . . . . 58 . . . 6965 1 177 . 1 1 26 26 VAL HG13 H 1 0.77 0.01 . 1 . . . . 58 . . . 6965 1 178 . 1 1 26 26 VAL HG21 H 1 0.68 0.01 . 1 . . . . 58 . . . 6965 1 179 . 1 1 26 26 VAL HG22 H 1 0.68 0.01 . 1 . . . . 58 . . . 6965 1 180 . 1 1 26 26 VAL HG23 H 1 0.68 0.01 . 1 . . . . 58 . . . 6965 1 181 . 1 1 26 26 VAL N N 15 121.8 0.1 . 1 . . . . 58 . . . 6965 1 182 . 1 1 27 27 ARG H H 1 8.24 0.01 . 1 . . . . 59 . . . 6965 1 183 . 1 1 27 27 ARG HA H 1 4.26 0.01 . 1 . . . . 59 . . . 6965 1 184 . 1 1 27 27 ARG HB2 H 1 1.87 0.01 . 2 . . . . 59 . . . 6965 1 185 . 1 1 27 27 ARG HB3 H 1 1.53 0.01 . 2 . . . . 59 . . . 6965 1 186 . 1 1 27 27 ARG HG2 H 1 1.39 0.01 . 1 . . . . 59 . . . 6965 1 187 . 1 1 27 27 ARG HG3 H 1 1.39 0.01 . 1 . . . . 59 . . . 6965 1 188 . 1 1 27 27 ARG HD2 H 1 2.93 0.01 . 1 . . . . 59 . . . 6965 1 189 . 1 1 27 27 ARG HD3 H 1 2.93 0.01 . 1 . . . . 59 . . . 6965 1 190 . 1 1 27 27 ARG HE H 1 7.02 0.01 . 1 . . . . 59 . . . 6965 1 191 . 1 1 27 27 ARG N N 15 115.4 0.1 . 1 . . . . 59 . . . 6965 1 192 . 1 1 27 27 ARG NE N 15 84.5 0.1 . 1 . . . . 59 . . . 6965 1 193 . 1 1 28 28 GLN H H 1 7.78 0.01 . 1 . . . . 60 . . . 6965 1 194 . 1 1 28 28 GLN HA H 1 4.43 0.01 . 1 . . . . 60 . . . 6965 1 195 . 1 1 28 28 GLN HB2 H 1 2.08 0.01 . 1 . . . . 60 . . . 6965 1 196 . 1 1 28 28 GLN HB3 H 1 2.08 0.01 . 1 . . . . 60 . . . 6965 1 197 . 1 1 28 28 GLN HG2 H 1 2.39 0.01 . 2 . . . . 60 . . . 6965 1 198 . 1 1 28 28 GLN HG3 H 1 2.26 0.01 . 2 . . . . 60 . . . 6965 1 199 . 1 1 28 28 GLN N N 15 116.4 0.1 . 1 . . . . 60 . . . 6965 1 200 . 1 1 29 29 GLU H H 1 8.09 0.01 . 1 . . . . 61 . . . 6965 1 201 . 1 1 29 29 GLU HA H 1 4.57 0.01 . 1 . . . . 61 . . . 6965 1 202 . 1 1 29 29 GLU HB2 H 1 2.02 0.01 . 2 . . . . 61 . . . 6965 1 203 . 1 1 29 29 GLU HB3 H 1 1.92 0.01 . 2 . . . . 61 . . . 6965 1 204 . 1 1 29 29 GLU HG2 H 1 2.21 0.01 . 2 . . . . 61 . . . 6965 1 205 . 1 1 29 29 GLU HG3 H 1 2.15 0.01 . 2 . . . . 61 . . . 6965 1 206 . 1 1 29 29 GLU N N 15 118.2 0.1 . 1 . . . . 61 . . . 6965 1 207 . 1 1 30 30 GLY H H 1 8.95 0.01 . 1 . . . . 62 . . . 6965 1 208 . 1 1 30 30 GLY HA2 H 1 4.71 0.01 . 2 . . . . 62 . . . 6965 1 209 . 1 1 30 30 GLY HA3 H 1 3.81 0.01 . 2 . . . . 62 . . . 6965 1 210 . 1 1 30 30 GLY N N 15 113.1 0.1 . 1 . . . . 62 . . . 6965 1 211 . 1 1 31 31 PRO HA H 1 3.68 0.01 . 1 . . . . 63 . . . 6965 1 212 . 1 1 31 31 PRO HB2 H 1 0.64 0.01 . 2 . . . . 63 . . . 6965 1 213 . 1 1 31 31 PRO HB3 H 1 -0.29 0.01 . 2 . . . . 63 . . . 6965 1 214 . 1 1 31 31 PRO HG2 H 1 1.28 0.01 . 2 . . . . 63 . . . 6965 1 215 . 1 1 31 31 PRO HG3 H 1 1.01 0.01 . 2 . . . . 63 . . . 6965 1 216 . 1 1 31 31 PRO HD2 H 1 3.63 0.01 . 2 . . . . 63 . . . 6965 1 217 . 1 1 31 31 PRO HD3 H 1 3.45 0.01 . 2 . . . . 63 . . . 6965 1 218 . 1 1 32 32 TRP H H 1 8.76 0.01 . 1 . . . . 64 . . . 6965 1 219 . 1 1 32 32 TRP HA H 1 4.32 0.01 . 1 . . . . 64 . . . 6965 1 220 . 1 1 32 32 TRP HB2 H 1 3.25 0.01 . 2 . . . . 64 . . . 6965 1 221 . 1 1 32 32 TRP HB3 H 1 2.94 0.01 . 2 . . . . 64 . . . 6965 1 222 . 1 1 32 32 TRP HD1 H 1 6.79 0.01 . 1 . . . . 64 . . . 6965 1 223 . 1 1 32 32 TRP HE1 H 1 9.59 0.01 . 1 . . . . 64 . . . 6965 1 224 . 1 1 32 32 TRP HE3 H 1 7.91 0.01 . 1 . . . . 64 . . . 6965 1 225 . 1 1 32 32 TRP HZ2 H 1 7.00 0.01 . 1 . . . . 64 . . . 6965 1 226 . 1 1 32 32 TRP HZ3 H 1 7.04 0.01 . 1 . . . . 64 . . . 6965 1 227 . 1 1 32 32 TRP HH2 H 1 7.13 0.01 . 1 . . . . 64 . . . 6965 1 228 . 1 1 32 32 TRP N N 15 117.3 0.1 . 1 . . . . 64 . . . 6965 1 229 . 1 1 32 32 TRP NE1 N 15 128.5 0.1 . 1 . . . . 64 . . . 6965 1 230 . 1 1 33 33 ALA H H 1 7.23 0.01 . 1 . . . . 65 . . . 6965 1 231 . 1 1 33 33 ALA HA H 1 3.93 0.01 . 1 . . . . 65 . . . 6965 1 232 . 1 1 33 33 ALA HB1 H 1 1.06 0.01 . 1 . . . . 65 . . . 6965 1 233 . 1 1 33 33 ALA HB2 H 1 1.06 0.01 . 1 . . . . 65 . . . 6965 1 234 . 1 1 33 33 ALA HB3 H 1 1.06 0.01 . 1 . . . . 65 . . . 6965 1 235 . 1 1 33 33 ALA N N 15 120.1 0.1 . 1 . . . . 65 . . . 6965 1 236 . 1 1 34 34 ASP H H 1 7.73 0.01 . 1 . . . . 66 . . . 6965 1 237 . 1 1 34 34 ASP HA H 1 5.22 0.01 . 1 . . . . 66 . . . 6965 1 238 . 1 1 34 34 ASP HB2 H 1 2.80 0.01 . 2 . . . . 66 . . . 6965 1 239 . 1 1 34 34 ASP HB3 H 1 2.41 0.01 . 2 . . . . 66 . . . 6965 1 240 . 1 1 34 34 ASP N N 15 114.6 0.1 . 1 . . . . 66 . . . 6965 1 241 . 1 1 35 35 PRO HA H 1 4.30 0.01 . 1 . . . . 67 . . . 6965 1 242 . 1 1 35 35 PRO HB2 H 1 2.23 0.01 . 2 . . . . 67 . . . 6965 1 243 . 1 1 35 35 PRO HB3 H 1 2.13 0.01 . 2 . . . . 67 . . . 6965 1 244 . 1 1 35 35 PRO HG2 H 1 2.02 0.01 . 1 . . . . 67 . . . 6965 1 245 . 1 1 35 35 PRO HG3 H 1 2.02 0.01 . 1 . . . . 67 . . . 6965 1 246 . 1 1 35 35 PRO HD2 H 1 4.11 0.01 . 2 . . . . 67 . . . 6965 1 247 . 1 1 35 35 PRO HD3 H 1 3.82 0.01 . 2 . . . . 67 . . . 6965 1 248 . 1 1 36 36 ALA H H 1 8.18 0.01 . 1 . . . . 68 . . . 6965 1 249 . 1 1 36 36 ALA HA H 1 4.32 0.01 . 1 . . . . 68 . . . 6965 1 250 . 1 1 36 36 ALA HB1 H 1 1.51 0.01 . 1 . . . . 68 . . . 6965 1 251 . 1 1 36 36 ALA HB2 H 1 1.51 0.01 . 1 . . . . 68 . . . 6965 1 252 . 1 1 36 36 ALA HB3 H 1 1.51 0.01 . 1 . . . . 68 . . . 6965 1 253 . 1 1 36 36 ALA N N 15 119.6 0.1 . 1 . . . . 68 . . . 6965 1 254 . 1 1 37 37 GLN H H 1 7.75 0.01 . 1 . . . . 69 . . . 6965 1 255 . 1 1 37 37 GLN HA H 1 4.71 0.01 . 1 . . . . 69 . . . 6965 1 256 . 1 1 37 37 GLN HB2 H 1 2.47 0.01 . 2 . . . . 69 . . . 6965 1 257 . 1 1 37 37 GLN HB3 H 1 1.68 0.01 . 2 . . . . 69 . . . 6965 1 258 . 1 1 37 37 GLN HG2 H 1 2.24 0.01 . 2 . . . . 69 . . . 6965 1 259 . 1 1 37 37 GLN HG3 H 1 2.13 0.01 . 2 . . . . 69 . . . 6965 1 260 . 1 1 37 37 GLN HE21 H 1 7.84 0.01 . 2 . . . . 69 . . . 6965 1 261 . 1 1 37 37 GLN HE22 H 1 6.76 0.01 . 2 . . . . 69 . . . 6965 1 262 . 1 1 37 37 GLN N N 15 117.0 0.1 . 1 . . . . 69 . . . 6965 1 263 . 1 1 37 37 GLN NE2 N 15 112.7 0.1 . 1 . . . . 69 . . . 6965 1 264 . 1 1 38 38 ALA H H 1 7.02 0.01 . 1 . . . . 70 . . . 6965 1 265 . 1 1 38 38 ALA HA H 1 4.38 0.01 . 1 . . . . 70 . . . 6965 1 266 . 1 1 38 38 ALA HB1 H 1 1.79 0.01 . 1 . . . . 70 . . . 6965 1 267 . 1 1 38 38 ALA HB2 H 1 1.79 0.01 . 1 . . . . 70 . . . 6965 1 268 . 1 1 38 38 ALA HB3 H 1 1.79 0.01 . 1 . . . . 70 . . . 6965 1 269 . 1 1 38 38 ALA N N 15 121.5 0.1 . 1 . . . . 70 . . . 6965 1 270 . 1 1 39 39 VAL H H 1 7.88 0.01 . 1 . . . . 71 . . . 6965 1 271 . 1 1 39 39 VAL HA H 1 4.71 0.01 . 1 . . . . 71 . . . 6965 1 272 . 1 1 39 39 VAL HB H 1 2.19 0.01 . 1 . . . . 71 . . . 6965 1 273 . 1 1 39 39 VAL HG11 H 1 0.90 0.01 . 1 . . . . 71 . . . 6965 1 274 . 1 1 39 39 VAL HG12 H 1 0.90 0.01 . 1 . . . . 71 . . . 6965 1 275 . 1 1 39 39 VAL HG13 H 1 0.90 0.01 . 1 . . . . 71 . . . 6965 1 276 . 1 1 39 39 VAL HG21 H 1 1.04 0.01 . 1 . . . . 71 . . . 6965 1 277 . 1 1 39 39 VAL HG22 H 1 1.04 0.01 . 1 . . . . 71 . . . 6965 1 278 . 1 1 39 39 VAL HG23 H 1 1.04 0.01 . 1 . . . . 71 . . . 6965 1 279 . 1 1 39 39 VAL N N 15 114.0 0.1 . 1 . . . . 71 . . . 6965 1 280 . 1 1 40 40 VAL H H 1 9.56 0.01 . 1 . . . . 72 . . . 6965 1 281 . 1 1 40 40 VAL HA H 1 4.43 0.01 . 1 . . . . 72 . . . 6965 1 282 . 1 1 40 40 VAL HB H 1 2.07 0.01 . 1 . . . . 72 . . . 6965 1 283 . 1 1 40 40 VAL HG11 H 1 0.92 0.01 . 1 . . . . 72 . . . 6965 1 284 . 1 1 40 40 VAL HG12 H 1 0.92 0.01 . 1 . . . . 72 . . . 6965 1 285 . 1 1 40 40 VAL HG13 H 1 0.92 0.01 . 1 . . . . 72 . . . 6965 1 286 . 1 1 40 40 VAL HG21 H 1 1.04 0.01 . 1 . . . . 72 . . . 6965 1 287 . 1 1 40 40 VAL HG22 H 1 1.04 0.01 . 1 . . . . 72 . . . 6965 1 288 . 1 1 40 40 VAL HG23 H 1 1.04 0.01 . 1 . . . . 72 . . . 6965 1 289 . 1 1 40 40 VAL N N 15 129.1 0.1 . 1 . . . . 72 . . . 6965 1 290 . 1 1 41 41 GLN H H 1 9.17 0.01 . 1 . . . . 73 . . . 6965 1 291 . 1 1 41 41 GLN HA H 1 4.15 0.01 . 1 . . . . 73 . . . 6965 1 292 . 1 1 41 41 GLN HB2 H 1 1.85 0.01 . 2 . . . . 73 . . . 6965 1 293 . 1 1 41 41 GLN HB3 H 1 1.81 0.01 . 2 . . . . 73 . . . 6965 1 294 . 1 1 41 41 GLN HG2 H 1 2.18 0.01 . 2 . . . . 73 . . . 6965 1 295 . 1 1 41 41 GLN HG3 H 1 1.99 0.01 . 2 . . . . 73 . . . 6965 1 296 . 1 1 41 41 GLN HE21 H 1 6.90 0.01 . 2 . . . . 73 . . . 6965 1 297 . 1 1 41 41 GLN HE22 H 1 6.61 0.01 . 2 . . . . 73 . . . 6965 1 298 . 1 1 41 41 GLN N N 15 128.8 0.1 . 1 . . . . 73 . . . 6965 1 299 . 1 1 41 41 GLN NE2 N 15 108.6 0.1 . 1 . . . . 73 . . . 6965 1 300 . 1 1 42 42 THR H H 1 8.29 0.01 . 1 . . . . 74 . . . 6965 1 301 . 1 1 42 42 THR HA H 1 4.39 0.01 . 1 . . . . 74 . . . 6965 1 302 . 1 1 42 42 THR HB H 1 4.44 0.01 . 1 . . . . 74 . . . 6965 1 303 . 1 1 42 42 THR HG21 H 1 1.12 0.01 . 1 . . . . 74 . . . 6965 1 304 . 1 1 42 42 THR HG22 H 1 1.12 0.01 . 1 . . . . 74 . . . 6965 1 305 . 1 1 42 42 THR HG23 H 1 1.12 0.01 . 1 . . . . 74 . . . 6965 1 306 . 1 1 42 42 THR N N 15 119.3 0.1 . 1 . . . . 74 . . . 6965 1 307 . 1 1 43 43 GLY H H 1 8.02 0.01 . 1 . . . . 75 . . . 6965 1 308 . 1 1 43 43 GLY HA2 H 1 4.26 0.01 . 2 . . . . 75 . . . 6965 1 309 . 1 1 43 43 GLY HA3 H 1 3.81 0.01 . 2 . . . . 75 . . . 6965 1 310 . 1 1 43 43 GLY N N 15 111.2 0.1 . 1 . . . . 75 . . . 6965 1 311 . 1 1 44 44 PRO HA H 1 4.17 0.01 . 9 . . . . 76 . . . 6965 1 312 . 1 1 44 44 PRO HB2 H 1 1.88 0.01 . 9 . . . . 76 . . . 6965 1 313 . 1 1 44 44 PRO HB3 H 1 1.88 0.01 . 9 . . . . 76 . . . 6965 1 314 . 1 1 44 44 PRO HG2 H 1 2.12 0.01 . 9 . . . . 76 . . . 6965 1 315 . 1 1 44 44 PRO HG3 H 1 1.97 0.01 . 9 . . . . 76 . . . 6965 1 316 . 1 1 44 44 PRO HD2 H 1 3.55 0.01 . 9 . . . . 76 . . . 6965 1 317 . 1 1 44 44 PRO HD3 H 1 3.55 0.01 . 9 . . . . 76 . . . 6965 1 318 . 1 1 45 45 ASN H H 1 8.67 0.01 . 1 . . . . 77 . . . 6965 1 319 . 1 1 45 45 ASN HA H 1 4.88 0.01 . 1 . . . . 77 . . . 6965 1 320 . 1 1 45 45 ASN HB2 H 1 2.97 0.01 . 2 . . . . 77 . . . 6965 1 321 . 1 1 45 45 ASN HB3 H 1 2.45 0.01 . 2 . . . . 77 . . . 6965 1 322 . 1 1 45 45 ASN HD21 H 1 7.65 0.01 . 2 . . . . 77 . . . 6965 1 323 . 1 1 45 45 ASN HD22 H 1 6.85 0.01 . 2 . . . . 77 . . . 6965 1 324 . 1 1 45 45 ASN N N 15 117.1 0.1 . 1 . . . . 77 . . . 6965 1 325 . 1 1 45 45 ASN ND2 N 15 111.5 0.1 . 1 . . . . 77 . . . 6965 1 326 . 1 1 46 46 GLN H H 1 6.98 0.01 . 1 . . . . 78 . . . 6965 1 327 . 1 1 46 46 GLN HA H 1 5.61 0.01 . 1 . . . . 78 . . . 6965 1 328 . 1 1 46 46 GLN HB2 H 1 1.74 0.01 . 2 . . . . 78 . . . 6965 1 329 . 1 1 46 46 GLN HB3 H 1 1.46 0.01 . 2 . . . . 78 . . . 6965 1 330 . 1 1 46 46 GLN HG2 H 1 2.24 0.01 . 1 . . . . 78 . . . 6965 1 331 . 1 1 46 46 GLN HG3 H 1 2.24 0.01 . 1 . . . . 78 . . . 6965 1 332 . 1 1 46 46 GLN HE21 H 1 7.88 0.01 . 2 . . . . 78 . . . 6965 1 333 . 1 1 46 46 GLN HE22 H 1 6.80 0.01 . 2 . . . . 78 . . . 6965 1 334 . 1 1 46 46 GLN N N 15 118.7 0.1 . 1 . . . . 78 . . . 6965 1 335 . 1 1 46 46 GLN NE2 N 15 113.5 0.1 . 1 . . . . 78 . . . 6965 1 336 . 1 1 47 47 TYR H H 1 8.92 0.01 . 1 . . . . 79 . . . 6965 1 337 . 1 1 47 47 TYR HA H 1 5.10 0.01 . 1 . . . . 79 . . . 6965 1 338 . 1 1 47 47 TYR HB2 H 1 2.52 0.01 . 1 . . . . 79 . . . 6965 1 339 . 1 1 47 47 TYR HB3 H 1 2.52 0.01 . 1 . . . . 79 . . . 6965 1 340 . 1 1 47 47 TYR HD1 H 1 6.65 0.01 . 1 . . . . 79 . . . 6965 1 341 . 1 1 47 47 TYR HD2 H 1 6.65 0.01 . 1 . . . . 79 . . . 6965 1 342 . 1 1 47 47 TYR HE1 H 1 6.45 0.01 . 9 . . . . 79 . . . 6965 1 343 . 1 1 47 47 TYR HE2 H 1 6.45 0.01 . 9 . . . . 79 . . . 6965 1 344 . 1 1 47 47 TYR N N 15 124.7 0.1 . 1 . . . . 79 . . . 6965 1 345 . 1 1 48 48 THR H H 1 9.62 0.01 . 1 . . . . 80 . . . 6965 1 346 . 1 1 48 48 THR HA H 1 5.11 0.01 . 1 . . . . 80 . . . 6965 1 347 . 1 1 48 48 THR HB H 1 3.76 0.01 . 1 . . . . 80 . . . 6965 1 348 . 1 1 48 48 THR HG21 H 1 0.56 0.01 . 1 . . . . 80 . . . 6965 1 349 . 1 1 48 48 THR HG22 H 1 0.56 0.01 . 1 . . . . 80 . . . 6965 1 350 . 1 1 48 48 THR HG23 H 1 0.56 0.01 . 1 . . . . 80 . . . 6965 1 351 . 1 1 48 48 THR N N 15 121.2 0.1 . 1 . . . . 80 . . . 6965 1 352 . 1 1 49 49 VAL H H 1 8.75 0.01 . 1 . . . . 81 . . . 6965 1 353 . 1 1 49 49 VAL HA H 1 5.10 0.01 . 1 . . . . 81 . . . 6965 1 354 . 1 1 49 49 VAL HB H 1 1.63 0.01 . 1 . . . . 81 . . . 6965 1 355 . 1 1 49 49 VAL HG11 H 1 0.80 0.01 . 1 . . . . 81 . . . 6965 1 356 . 1 1 49 49 VAL HG12 H 1 0.80 0.01 . 1 . . . . 81 . . . 6965 1 357 . 1 1 49 49 VAL HG13 H 1 0.80 0.01 . 1 . . . . 81 . . . 6965 1 358 . 1 1 49 49 VAL HG21 H 1 0.56 0.01 . 1 . . . . 81 . . . 6965 1 359 . 1 1 49 49 VAL HG22 H 1 0.56 0.01 . 1 . . . . 81 . . . 6965 1 360 . 1 1 49 49 VAL HG23 H 1 0.56 0.01 . 1 . . . . 81 . . . 6965 1 361 . 1 1 49 49 VAL N N 15 125.6 0.1 . 1 . . . . 81 . . . 6965 1 362 . 1 1 50 50 TYR H H 1 9.12 0.01 . 1 . . . . 82 . . . 6965 1 363 . 1 1 50 50 TYR HA H 1 4.66 0.01 . 1 . . . . 82 . . . 6965 1 364 . 1 1 50 50 TYR HB2 H 1 2.41 0.01 . 2 . . . . 82 . . . 6965 1 365 . 1 1 50 50 TYR HB3 H 1 1.31 0.01 . 2 . . . . 82 . . . 6965 1 366 . 1 1 50 50 TYR HD1 H 1 6.21 0.01 . 1 . . . . 82 . . . 6965 1 367 . 1 1 50 50 TYR HD2 H 1 6.21 0.01 . 1 . . . . 82 . . . 6965 1 368 . 1 1 50 50 TYR HE1 H 1 6.21 0.01 . 9 . . . . 82 . . . 6965 1 369 . 1 1 50 50 TYR HE2 H 1 6.21 0.01 . 9 . . . . 82 . . . 6965 1 370 . 1 1 50 50 TYR N N 15 129.6 0.1 . 1 . . . . 82 . . . 6965 1 371 . 1 1 51 51 VAL H H 1 8.74 0.01 . 1 . . . . 83 . . . 6965 1 372 . 1 1 51 51 VAL HA H 1 5.33 0.01 . 1 . . . . 83 . . . 6965 1 373 . 1 1 51 51 VAL HB H 1 1.93 0.01 . 1 . . . . 83 . . . 6965 1 374 . 1 1 51 51 VAL HG11 H 1 1.09 0.01 . 1 . . . . 83 . . . 6965 1 375 . 1 1 51 51 VAL HG12 H 1 1.09 0.01 . 1 . . . . 83 . . . 6965 1 376 . 1 1 51 51 VAL HG13 H 1 1.09 0.01 . 1 . . . . 83 . . . 6965 1 377 . 1 1 51 51 VAL HG21 H 1 1.09 0.01 . 1 . . . . 83 . . . 6965 1 378 . 1 1 51 51 VAL HG22 H 1 1.09 0.01 . 1 . . . . 83 . . . 6965 1 379 . 1 1 51 51 VAL HG23 H 1 1.09 0.01 . 1 . . . . 83 . . . 6965 1 380 . 1 1 51 51 VAL N N 15 124.1 0.1 . 1 . . . . 83 . . . 6965 1 381 . 1 1 52 52 LEU H H 1 9.64 0.01 . 1 . . . . 84 . . . 6965 1 382 . 1 1 52 52 LEU HA H 1 5.22 0.01 . 1 . . . . 84 . . . 6965 1 383 . 1 1 52 52 LEU HB2 H 1 1.91 0.01 . 2 . . . . 84 . . . 6965 1 384 . 1 1 52 52 LEU HB3 H 1 1.70 0.01 . 2 . . . . 84 . . . 6965 1 385 . 1 1 52 52 LEU HG H 1 1.67 0.01 . 9 . . . . 84 . . . 6965 1 386 . 1 1 52 52 LEU HD11 H 1 0.56 0.01 . 1 . . . . 84 . . . 6965 1 387 . 1 1 52 52 LEU HD12 H 1 0.56 0.01 . 1 . . . . 84 . . . 6965 1 388 . 1 1 52 52 LEU HD13 H 1 0.56 0.01 . 1 . . . . 84 . . . 6965 1 389 . 1 1 52 52 LEU HD21 H 1 0.56 0.01 . 1 . . . . 84 . . . 6965 1 390 . 1 1 52 52 LEU HD22 H 1 0.56 0.01 . 1 . . . . 84 . . . 6965 1 391 . 1 1 52 52 LEU HD23 H 1 0.56 0.01 . 1 . . . . 84 . . . 6965 1 392 . 1 1 52 52 LEU N N 15 128.3 0.1 . 1 . . . . 84 . . . 6965 1 393 . 1 1 53 53 ALA H H 1 8.69 0.01 . 1 . . . . 85 . . . 6965 1 394 . 1 1 53 53 ALA HA H 1 4.54 0.01 . 1 . . . . 85 . . . 6965 1 395 . 1 1 53 53 ALA HB1 H 1 1.06 0.01 . 1 . . . . 85 . . . 6965 1 396 . 1 1 53 53 ALA HB2 H 1 1.06 0.01 . 1 . . . . 85 . . . 6965 1 397 . 1 1 53 53 ALA HB3 H 1 1.06 0.01 . 1 . . . . 85 . . . 6965 1 398 . 1 1 53 53 ALA N N 15 130.5 0.1 . 1 . . . . 85 . . . 6965 1 399 . 1 1 54 54 PHE H H 1 7.68 0.01 . 1 . . . . 86 . . . 6965 1 400 . 1 1 54 54 PHE HA H 1 5.22 0.01 . 1 . . . . 86 . . . 6965 1 401 . 1 1 54 54 PHE HB2 H 1 2.98 0.01 . 2 . . . . 86 . . . 6965 1 402 . 1 1 54 54 PHE HB3 H 1 2.15 0.01 . 2 . . . . 86 . . . 6965 1 403 . 1 1 54 54 PHE HD1 H 1 6.57 0.01 . 1 . . . . 86 . . . 6965 1 404 . 1 1 54 54 PHE HD2 H 1 6.57 0.01 . 1 . . . . 86 . . . 6965 1 405 . 1 1 54 54 PHE HE1 H 1 7.00 0.01 . 1 . . . . 86 . . . 6965 1 406 . 1 1 54 54 PHE HE2 H 1 7.00 0.01 . 1 . . . . 86 . . . 6965 1 407 . 1 1 54 54 PHE HZ H 1 7.21 0.01 . 1 . . . . 86 . . . 6965 1 408 . 1 1 54 54 PHE N N 15 116.9 0.1 . 1 . . . . 86 . . . 6965 1 409 . 1 1 55 55 ALA H H 1 10.49 0.01 . 1 . . . . 87 . . . 6965 1 410 . 1 1 55 55 ALA HA H 1 3.65 0.01 . 1 . . . . 87 . . . 6965 1 411 . 1 1 55 55 ALA HB1 H 1 0.13 0.01 . 1 . . . . 87 . . . 6965 1 412 . 1 1 55 55 ALA HB2 H 1 0.13 0.01 . 1 . . . . 87 . . . 6965 1 413 . 1 1 55 55 ALA HB3 H 1 0.13 0.01 . 1 . . . . 87 . . . 6965 1 414 . 1 1 55 55 ALA N N 15 125.5 0.1 . 1 . . . . 87 . . . 6965 1 415 . 1 1 56 56 PHE H H 1 7.94 0.01 . 1 . . . . 88 . . . 6965 1 416 . 1 1 56 56 PHE HA H 1 5.39 0.01 . 1 . . . . 88 . . . 6965 1 417 . 1 1 56 56 PHE HB2 H 1 3.02 0.01 . 2 . . . . 88 . . . 6965 1 418 . 1 1 56 56 PHE HB3 H 1 2.75 0.01 . 2 . . . . 88 . . . 6965 1 419 . 1 1 56 56 PHE N N 15 128.4 0.1 . 1 . . . . 88 . . . 6965 1 420 . 1 1 57 57 GLY H H 1 8.07 0.01 . 1 . . . . 89 . . . 6965 1 421 . 1 1 57 57 GLY HA2 H 1 3.44 0.01 . 1 . . . . 89 . . . 6965 1 422 . 1 1 57 57 GLY HA3 H 1 3.44 0.01 . 1 . . . . 89 . . . 6965 1 423 . 1 1 57 57 GLY N N 15 113.0 0.1 . 1 . . . . 89 . . . 6965 1 424 . 1 1 58 58 TYR H H 1 8.19 0.01 . 1 . . . . 90 . . . 6965 1 425 . 1 1 58 58 TYR HA H 1 5.33 0.01 . 1 . . . . 90 . . . 6965 1 426 . 1 1 58 58 TYR HB2 H 1 2.75 0.01 . 2 . . . . 90 . . . 6965 1 427 . 1 1 58 58 TYR HB3 H 1 2.52 0.01 . 2 . . . . 90 . . . 6965 1 428 . 1 1 58 58 TYR HD1 H 1 6.66 0.01 . 1 . . . . 90 . . . 6965 1 429 . 1 1 58 58 TYR HD2 H 1 6.66 0.01 . 1 . . . . 90 . . . 6965 1 430 . 1 1 58 58 TYR HE1 H 1 6.29 0.01 . 1 . . . . 90 . . . 6965 1 431 . 1 1 58 58 TYR HE2 H 1 6.29 0.01 . 1 . . . . 90 . . . 6965 1 432 . 1 1 58 58 TYR N N 15 113.1 0.1 . 1 . . . . 90 . . . 6965 1 433 . 1 1 59 59 GLN H H 1 9.23 0.01 . 1 . . . . 91 . . . 6965 1 434 . 1 1 59 59 GLN HA H 1 4.83 0.01 . 1 . . . . 91 . . . 6965 1 435 . 1 1 59 59 GLN HB2 H 1 2.24 0.01 . 1 . . . . 91 . . . 6965 1 436 . 1 1 59 59 GLN HB3 H 1 2.24 0.01 . 1 . . . . 91 . . . 6965 1 437 . 1 1 59 59 GLN HG2 H 1 2.48 0.01 . 1 . . . . 91 . . . 6965 1 438 . 1 1 59 59 GLN HG3 H 1 2.48 0.01 . 1 . . . . 91 . . . 6965 1 439 . 1 1 59 59 GLN N N 15 121.2 0.1 . 1 . . . . 91 . . . 6965 1 440 . 1 1 60 60 PRO HA H 1 4.76 0.01 . 9 . . . . 92 . . . 6965 1 441 . 1 1 60 60 PRO HB2 H 1 2.47 0.01 . 9 . . . . 92 . . . 6965 1 442 . 1 1 60 60 PRO HB3 H 1 2.12 0.01 . 9 . . . . 92 . . . 6965 1 443 . 1 1 60 60 PRO HG2 H 1 1.99 0.01 . 9 . . . . 92 . . . 6965 1 444 . 1 1 60 60 PRO HG3 H 1 1.83 0.01 . 9 . . . . 92 . . . 6965 1 445 . 1 1 60 60 PRO HD2 H 1 4.07 0.01 . 9 . . . . 92 . . . 6965 1 446 . 1 1 60 60 PRO HD3 H 1 3.49 0.01 . 9 . . . . 92 . . . 6965 1 447 . 1 1 61 61 ASN H H 1 8.27 0.01 . 1 . . . . 93 . . . 6965 1 448 . 1 1 61 61 ASN HA H 1 5.12 0.01 . 1 . . . . 93 . . . 6965 1 449 . 1 1 61 61 ASN HB2 H 1 3.23 0.01 . 2 . . . . 93 . . . 6965 1 450 . 1 1 61 61 ASN HB3 H 1 3.10 0.01 . 2 . . . . 93 . . . 6965 1 451 . 1 1 61 61 ASN N N 15 113.2 0.1 . 1 . . . . 93 . . . 6965 1 452 . 1 1 62 62 PRO HA H 1 5.26 0.01 . 1 . . . . 94 . . . 6965 1 453 . 1 1 62 62 PRO HB2 H 1 2.23 0.01 . 2 . . . . 94 . . . 6965 1 454 . 1 1 62 62 PRO HB3 H 1 1.79 0.01 . 2 . . . . 94 . . . 6965 1 455 . 1 1 62 62 PRO HG2 H 1 1.97 0.01 . 2 . . . . 94 . . . 6965 1 456 . 1 1 62 62 PRO HG3 H 1 1.82 0.01 . 2 . . . . 94 . . . 6965 1 457 . 1 1 62 62 PRO HD2 H 1 3.70 0.01 . 2 . . . . 94 . . . 6965 1 458 . 1 1 62 62 PRO HD3 H 1 3.53 0.01 . 2 . . . . 94 . . . 6965 1 459 . 1 1 63 63 ILE H H 1 8.36 0.01 . 1 . . . . 95 . . . 6965 1 460 . 1 1 63 63 ILE HA H 1 4.10 0.01 . 1 . . . . 95 . . . 6965 1 461 . 1 1 63 63 ILE HB H 1 1.79 0.01 . 1 . . . . 95 . . . 6965 1 462 . 1 1 63 63 ILE HG21 H 1 0.90 0.01 . 1 . . . . 95 . . . 6965 1 463 . 1 1 63 63 ILE HG22 H 1 0.90 0.01 . 1 . . . . 95 . . . 6965 1 464 . 1 1 63 63 ILE HG23 H 1 0.90 0.01 . 1 . . . . 95 . . . 6965 1 465 . 1 1 63 63 ILE N N 15 119.9 0.1 . 1 . . . . 95 . . . 6965 1 466 . 1 1 64 64 GLU H H 1 8.44 0.01 . 1 . . . . 96 . . . 6965 1 467 . 1 1 64 64 GLU HA H 1 5.50 0.01 . 1 . . . . 96 . . . 6965 1 468 . 1 1 64 64 GLU HB2 H 1 1.90 0.01 . 2 . . . . 96 . . . 6965 1 469 . 1 1 64 64 GLU HB3 H 1 1.74 0.01 . 2 . . . . 96 . . . 6965 1 470 . 1 1 64 64 GLU HG2 H 1 2.07 0.01 . 2 . . . . 96 . . . 6965 1 471 . 1 1 64 64 GLU HG3 H 1 1.93 0.01 . 2 . . . . 96 . . . 6965 1 472 . 1 1 64 64 GLU N N 15 128.7 0.1 . 1 . . . . 96 . . . 6965 1 473 . 1 1 65 65 VAL H H 1 8.48 0.01 . 1 . . . . 97 . . . 6965 1 474 . 1 1 65 65 VAL HA H 1 4.66 0.01 . 1 . . . . 97 . . . 6965 1 475 . 1 1 65 65 VAL HB H 1 1.82 0.01 . 1 . . . . 97 . . . 6965 1 476 . 1 1 65 65 VAL HG11 H 1 0.61 0.01 . 1 . . . . 97 . . . 6965 1 477 . 1 1 65 65 VAL HG12 H 1 0.61 0.01 . 1 . . . . 97 . . . 6965 1 478 . 1 1 65 65 VAL HG13 H 1 0.61 0.01 . 1 . . . . 97 . . . 6965 1 479 . 1 1 65 65 VAL HG21 H 1 0.45 0.01 . 1 . . . . 97 . . . 6965 1 480 . 1 1 65 65 VAL HG22 H 1 0.45 0.01 . 1 . . . . 97 . . . 6965 1 481 . 1 1 65 65 VAL HG23 H 1 0.45 0.01 . 1 . . . . 97 . . . 6965 1 482 . 1 1 65 65 VAL N N 15 115.2 0.1 . 1 . . . . 97 . . . 6965 1 483 . 1 1 66 66 PRO HA H 1 4.68 0.01 . 1 . . . . 98 . . . 6965 1 484 . 1 1 66 66 PRO HB2 H 1 2.20 0.01 . 2 . . . . 98 . . . 6965 1 485 . 1 1 66 66 PRO HB3 H 1 1.76 0.01 . 2 . . . . 98 . . . 6965 1 486 . 1 1 66 66 PRO HG2 H 1 1.59 0.01 . 9 . . . . 98 . . . 6965 1 487 . 1 1 66 66 PRO HG3 H 1 1.49 0.01 . 9 . . . . 98 . . . 6965 1 488 . 1 1 66 66 PRO HD2 H 1 3.11 0.01 . 2 . . . . 98 . . . 6965 1 489 . 1 1 66 66 PRO HD3 H 1 2.72 0.01 . 2 . . . . 98 . . . 6965 1 490 . 1 1 67 67 GLN H H 1 8.50 0.01 . 1 . . . . 99 . . . 6965 1 491 . 1 1 67 67 GLN HA H 1 3.91 0.01 . 1 . . . . 99 . . . 6965 1 492 . 1 1 67 67 GLN HB2 H 1 1.87 0.01 . 1 . . . . 99 . . . 6965 1 493 . 1 1 67 67 GLN HB3 H 1 1.87 0.01 . 1 . . . . 99 . . . 6965 1 494 . 1 1 67 67 GLN HG2 H 1 2.38 0.01 . 2 . . . . 99 . . . 6965 1 495 . 1 1 67 67 GLN HG3 H 1 2.07 0.01 . 2 . . . . 99 . . . 6965 1 496 . 1 1 67 67 GLN HE21 H 1 7.76 0.01 . 2 . . . . 99 . . . 6965 1 497 . 1 1 67 67 GLN HE22 H 1 6.70 0.01 . 2 . . . . 99 . . . 6965 1 498 . 1 1 67 67 GLN N N 15 121.4 0.1 . 1 . . . . 99 . . . 6965 1 499 . 1 1 67 67 GLN NE2 N 15 109.6 0.1 . 1 . . . . 99 . . . 6965 1 500 . 1 1 68 68 GLY H H 1 8.74 0.01 . 1 . . . . 100 . . . 6965 1 501 . 1 1 68 68 GLY HA2 H 1 4.15 0.01 . 2 . . . . 100 . . . 6965 1 502 . 1 1 68 68 GLY HA3 H 1 3.37 0.01 . 2 . . . . 100 . . . 6965 1 503 . 1 1 68 68 GLY N N 15 112.2 0.1 . 1 . . . . 100 . . . 6965 1 504 . 1 1 69 69 ALA H H 1 7.01 0.01 . 1 . . . . 101 . . . 6965 1 505 . 1 1 69 69 ALA HA H 1 4.54 0.01 . 1 . . . . 101 . . . 6965 1 506 . 1 1 69 69 ALA HB1 H 1 1.34 0.01 . 1 . . . . 101 . . . 6965 1 507 . 1 1 69 69 ALA HB2 H 1 1.34 0.01 . 1 . . . . 101 . . . 6965 1 508 . 1 1 69 69 ALA HB3 H 1 1.34 0.01 . 1 . . . . 101 . . . 6965 1 509 . 1 1 69 69 ALA N N 15 122.3 0.1 . 1 . . . . 101 . . . 6965 1 510 . 1 1 70 70 GLU H H 1 8.27 0.01 . 1 . . . . 102 . . . 6965 1 511 . 1 1 70 70 GLU HA H 1 4.32 0.01 . 1 . . . . 102 . . . 6965 1 512 . 1 1 70 70 GLU HB2 H 1 1.86 0.01 . 1 . . . . 102 . . . 6965 1 513 . 1 1 70 70 GLU HB3 H 1 1.86 0.01 . 1 . . . . 102 . . . 6965 1 514 . 1 1 70 70 GLU HG2 H 1 2.07 0.01 . 2 . . . . 102 . . . 6965 1 515 . 1 1 70 70 GLU HG3 H 1 1.99 0.01 . 9 . . . . 102 . . . 6965 1 516 . 1 1 70 70 GLU N N 15 123.0 0.1 . 1 . . . . 102 . . . 6965 1 517 . 1 1 71 71 ILE H H 1 9.13 0.01 . 1 . . . . 103 . . . 6965 1 518 . 1 1 71 71 ILE HA H 1 4.83 0.01 . 1 . . . . 103 . . . 6965 1 519 . 1 1 71 71 ILE HB H 1 2.28 0.01 . 1 . . . . 103 . . . 6965 1 520 . 1 1 71 71 ILE HG12 H 1 2.38 0.01 . 2 . . . . 103 . . . 6965 1 521 . 1 1 71 71 ILE HG13 H 1 1.24 0.01 . 2 . . . . 103 . . . 6965 1 522 . 1 1 71 71 ILE HG21 H 1 -0.05 0.01 . 1 . . . . 103 . . . 6965 1 523 . 1 1 71 71 ILE HG22 H 1 -0.05 0.01 . 1 . . . . 103 . . . 6965 1 524 . 1 1 71 71 ILE HG23 H 1 -0.05 0.01 . 1 . . . . 103 . . . 6965 1 525 . 1 1 71 71 ILE HD11 H 1 0.68 0.01 . 9 . . . . 103 . . . 6965 1 526 . 1 1 71 71 ILE HD12 H 1 0.68 0.01 . 9 . . . . 103 . . . 6965 1 527 . 1 1 71 71 ILE HD13 H 1 0.68 0.01 . 9 . . . . 103 . . . 6965 1 528 . 1 1 71 71 ILE N N 15 130.4 0.1 . 1 . . . . 103 . . . 6965 1 529 . 1 1 72 72 VAL H H 1 9.01 0.01 . 1 . . . . 104 . . . 6965 1 530 . 1 1 72 72 VAL HA H 1 4.38 0.01 . 1 . . . . 104 . . . 6965 1 531 . 1 1 72 72 VAL HB H 1 2.19 0.01 . 1 . . . . 104 . . . 6965 1 532 . 1 1 72 72 VAL HG11 H 1 0.66 0.01 . 2 . . . . 104 . . . 6965 1 533 . 1 1 72 72 VAL HG12 H 1 0.66 0.01 . 2 . . . . 104 . . . 6965 1 534 . 1 1 72 72 VAL HG13 H 1 0.66 0.01 . 2 . . . . 104 . . . 6965 1 535 . 1 1 72 72 VAL HG21 H 1 0.63 0.01 . 2 . . . . 104 . . . 6965 1 536 . 1 1 72 72 VAL HG22 H 1 0.63 0.01 . 2 . . . . 104 . . . 6965 1 537 . 1 1 72 72 VAL HG23 H 1 0.63 0.01 . 2 . . . . 104 . . . 6965 1 538 . 1 1 72 72 VAL N N 15 127.3 0.1 . 1 . . . . 104 . . . 6965 1 539 . 1 1 73 73 PHE H H 1 9.54 0.01 . 1 . . . . 105 . . . 6965 1 540 . 1 1 73 73 PHE HA H 1 4.99 0.01 . 1 . . . . 105 . . . 6965 1 541 . 1 1 73 73 PHE HB2 H 1 2.99 0.01 . 2 . . . . 105 . . . 6965 1 542 . 1 1 73 73 PHE HB3 H 1 2.40 0.01 . 2 . . . . 105 . . . 6965 1 543 . 1 1 73 73 PHE HD1 H 1 7.16 0.01 . 1 . . . . 105 . . . 6965 1 544 . 1 1 73 73 PHE HD2 H 1 7.16 0.01 . 1 . . . . 105 . . . 6965 1 545 . 1 1 73 73 PHE HE1 H 1 7.16 0.01 . 9 . . . . 105 . . . 6965 1 546 . 1 1 73 73 PHE HE2 H 1 7.16 0.01 . 9 . . . . 105 . . . 6965 1 547 . 1 1 73 73 PHE HZ H 1 7.25 0.01 . 9 . . . . 105 . . . 6965 1 548 . 1 1 73 73 PHE N N 15 124.8 0.1 . 1 . . . . 105 . . . 6965 1 549 . 1 1 74 74 LYS H H 1 8.98 0.01 . 1 . . . . 106 . . . 6965 1 550 . 1 1 74 74 LYS HA H 1 5.11 0.01 . 1 . . . . 106 . . . 6965 1 551 . 1 1 74 74 LYS HB2 H 1 1.60 0.01 . 2 . . . . 106 . . . 6965 1 552 . 1 1 74 74 LYS HB3 H 1 1.51 0.01 . 2 . . . . 106 . . . 6965 1 553 . 1 1 74 74 LYS HG2 H 1 1.10 0.01 . 2 . . . . 106 . . . 6965 1 554 . 1 1 74 74 LYS HG3 H 1 1.05 0.01 . 2 . . . . 106 . . . 6965 1 555 . 1 1 74 74 LYS HD2 H 1 1.46 0.01 . 1 . . . . 106 . . . 6965 1 556 . 1 1 74 74 LYS HD3 H 1 1.46 0.01 . 1 . . . . 106 . . . 6965 1 557 . 1 1 74 74 LYS HE2 H 1 2.88 0.01 . 2 . . . . 106 . . . 6965 1 558 . 1 1 74 74 LYS HE3 H 1 2.73 0.01 . 2 . . . . 106 . . . 6965 1 559 . 1 1 74 74 LYS N N 15 122.9 0.1 . 1 . . . . 106 . . . 6965 1 560 . 1 1 75 75 ILE H H 1 9.41 0.01 . 1 . . . . 107 . . . 6965 1 561 . 1 1 75 75 ILE HA H 1 5.78 0.01 . 1 . . . . 107 . . . 6965 1 562 . 1 1 75 75 ILE HB H 1 1.40 0.01 . 1 . . . . 107 . . . 6965 1 563 . 1 1 75 75 ILE HG12 H 1 1.23 0.01 . 2 . . . . 107 . . . 6965 1 564 . 1 1 75 75 ILE HG13 H 1 -0.06 0.01 . 2 . . . . 107 . . . 6965 1 565 . 1 1 75 75 ILE HG21 H 1 0.76 0.01 . 1 . . . . 107 . . . 6965 1 566 . 1 1 75 75 ILE HG22 H 1 0.76 0.01 . 1 . . . . 107 . . . 6965 1 567 . 1 1 75 75 ILE HG23 H 1 0.76 0.01 . 1 . . . . 107 . . . 6965 1 568 . 1 1 75 75 ILE HD11 H 1 -0.23 0.01 . 1 . . . . 107 . . . 6965 1 569 . 1 1 75 75 ILE HD12 H 1 -0.23 0.01 . 1 . . . . 107 . . . 6965 1 570 . 1 1 75 75 ILE HD13 H 1 -0.23 0.01 . 1 . . . . 107 . . . 6965 1 571 . 1 1 75 75 ILE N N 15 125.2 0.1 . 1 . . . . 107 . . . 6965 1 572 . 1 1 76 76 THR H H 1 8.22 0.01 . 1 . . . . 108 . . . 6965 1 573 . 1 1 76 76 THR HA H 1 4.59 0.01 . 1 . . . . 108 . . . 6965 1 574 . 1 1 76 76 THR HB H 1 3.50 0.01 . 1 . . . . 108 . . . 6965 1 575 . 1 1 76 76 THR HG1 H 1 5.53 0.01 . 1 . . . . 108 . . . 6965 1 576 . 1 1 76 76 THR HG21 H 1 -0.46 0.01 . 1 . . . . 108 . . . 6965 1 577 . 1 1 76 76 THR HG22 H 1 -0.46 0.01 . 1 . . . . 108 . . . 6965 1 578 . 1 1 76 76 THR HG23 H 1 -0.46 0.01 . 1 . . . . 108 . . . 6965 1 579 . 1 1 76 76 THR N N 15 118.9 0.1 . 1 . . . . 108 . . . 6965 1 580 . 1 1 77 77 SER H H 1 7.14 0.01 . 1 . . . . 109 . . . 6965 1 581 . 1 1 77 77 SER HA H 1 6.23 0.01 . 1 . . . . 109 . . . 6965 1 582 . 1 1 77 77 SER HB2 H 1 3.85 0.01 . 2 . . . . 109 . . . 6965 1 583 . 1 1 77 77 SER HB3 H 1 3.08 0.01 . 2 . . . . 109 . . . 6965 1 584 . 1 1 77 77 SER N N 15 115.1 0.1 . 1 . . . . 109 . . . 6965 1 585 . 1 1 79 79 ASP H H 1 8.75 0.01 . 1 . . . . 111 . . . 6965 1 586 . 1 1 79 79 ASP HA H 1 4.77 0.01 . 1 . . . . 111 . . . 6965 1 587 . 1 1 79 79 ASP HB2 H 1 2.88 0.01 . 2 . . . . 111 . . . 6965 1 588 . 1 1 79 79 ASP HB3 H 1 2.63 0.01 . 2 . . . . 111 . . . 6965 1 589 . 1 1 79 79 ASP N N 15 120.5 0.1 . 1 . . . . 111 . . . 6965 1 590 . 1 1 80 80 VAL H H 1 11.81 0.01 . 1 . . . . 112 . . . 6965 1 591 . 1 1 80 80 VAL HA H 1 4.66 0.01 . 1 . . . . 112 . . . 6965 1 592 . 1 1 80 80 VAL HB H 1 2.42 0.01 . 1 . . . . 112 . . . 6965 1 593 . 1 1 80 80 VAL HG11 H 1 0.86 0.01 . 1 . . . . 112 . . . 6965 1 594 . 1 1 80 80 VAL HG12 H 1 0.86 0.01 . 1 . . . . 112 . . . 6965 1 595 . 1 1 80 80 VAL HG13 H 1 0.86 0.01 . 1 . . . . 112 . . . 6965 1 596 . 1 1 80 80 VAL HG21 H 1 0.48 0.01 . 1 . . . . 112 . . . 6965 1 597 . 1 1 80 80 VAL HG22 H 1 0.48 0.01 . 1 . . . . 112 . . . 6965 1 598 . 1 1 80 80 VAL HG23 H 1 0.48 0.01 . 1 . . . . 112 . . . 6965 1 599 . 1 1 80 80 VAL N N 15 122.0 0.1 . 1 . . . . 112 . . . 6965 1 600 . 1 1 81 81 ILE H H 1 7.67 0.01 . 1 . . . . 113 . . . 6965 1 601 . 1 1 81 81 ILE HA H 1 4.49 0.01 . 1 . . . . 113 . . . 6965 1 602 . 1 1 81 81 ILE HB H 1 1.57 0.01 . 1 . . . . 113 . . . 6965 1 603 . 1 1 81 81 ILE HG21 H 1 1.09 0.01 . 1 . . . . 113 . . . 6965 1 604 . 1 1 81 81 ILE HG22 H 1 1.09 0.01 . 1 . . . . 113 . . . 6965 1 605 . 1 1 81 81 ILE HG23 H 1 1.09 0.01 . 1 . . . . 113 . . . 6965 1 606 . 1 1 81 81 ILE N N 15 120.5 0.1 . 1 . . . . 113 . . . 6965 1 607 . 1 1 82 82 HIS H H 1 8.64 0.01 . 1 . . . . 114 . . . 6965 1 608 . 1 1 82 82 HIS HA H 1 5.16 0.01 . 1 . . . . 114 . . . 6965 1 609 . 1 1 82 82 HIS HB2 H 1 2.36 0.01 . 1 . . . . 114 . . . 6965 1 610 . 1 1 82 82 HIS HB3 H 1 2.36 0.01 . 1 . . . . 114 . . . 6965 1 611 . 1 1 82 82 HIS HD2 H 1 31.99 0.01 . 9 . . . . 114 . . . 6965 1 612 . 1 1 82 82 HIS HE2 H 1 24.47 0.01 . 9 . . . . 114 . . . 6965 1 613 . 1 1 82 82 HIS N N 15 120.8 0.1 . 1 . . . . 114 . . . 6965 1 614 . 1 1 84 84 PHE H H 1 9.21 0.01 . 1 . . . . 116 . . . 6965 1 615 . 1 1 84 84 PHE HA H 1 4.43 0.01 . 1 . . . . 116 . . . 6965 1 616 . 1 1 84 84 PHE HB2 H 1 3.09 0.01 . 2 . . . . 116 . . . 6965 1 617 . 1 1 84 84 PHE HB3 H 1 2.44 0.01 . 2 . . . . 116 . . . 6965 1 618 . 1 1 84 84 PHE HD1 H 1 6.67 0.01 . 1 . . . . 116 . . . 6965 1 619 . 1 1 84 84 PHE HD2 H 1 6.67 0.01 . 1 . . . . 116 . . . 6965 1 620 . 1 1 84 84 PHE HE1 H 1 6.29 0.01 . 1 . . . . 116 . . . 6965 1 621 . 1 1 84 84 PHE HE2 H 1 6.29 0.01 . 1 . . . . 116 . . . 6965 1 622 . 1 1 84 84 PHE HZ H 1 5.93 0.01 . 1 . . . . 116 . . . 6965 1 623 . 1 1 84 84 PHE N N 15 124.3 0.1 . 1 . . . . 116 . . . 6965 1 624 . 1 1 85 85 HIS H H 1 8.07 0.01 . 1 . . . . 117 . . . 6965 1 625 . 1 1 85 85 HIS HA H 1 5.46 0.01 . 1 . . . . 117 . . . 6965 1 626 . 1 1 85 85 HIS HB2 H 1 3.23 0.01 . 2 . . . . 117 . . . 6965 1 627 . 1 1 85 85 HIS HB3 H 1 3.08 0.01 . 2 . . . . 117 . . . 6965 1 628 . 1 1 85 85 HIS HD2 H 1 6.74 0.01 . 9 . . . . 117 . . . 6965 1 629 . 1 1 85 85 HIS N N 15 126.2 0.1 . 1 . . . . 117 . . . 6965 1 630 . 1 1 86 86 VAL H H 1 6.33 0.01 . 1 . . . . 118 . . . 6965 1 631 . 1 1 86 86 VAL HA H 1 4.27 0.01 . 1 . . . . 118 . . . 6965 1 632 . 1 1 86 86 VAL HB H 1 1.77 0.01 . 1 . . . . 118 . . . 6965 1 633 . 1 1 86 86 VAL HG11 H 1 0.72 0.01 . 1 . . . . 118 . . . 6965 1 634 . 1 1 86 86 VAL HG12 H 1 0.72 0.01 . 1 . . . . 118 . . . 6965 1 635 . 1 1 86 86 VAL HG13 H 1 0.72 0.01 . 1 . . . . 118 . . . 6965 1 636 . 1 1 86 86 VAL HG21 H 1 0.16 0.01 . 1 . . . . 118 . . . 6965 1 637 . 1 1 86 86 VAL HG22 H 1 0.16 0.01 . 1 . . . . 118 . . . 6965 1 638 . 1 1 86 86 VAL HG23 H 1 0.16 0.01 . 1 . . . . 118 . . . 6965 1 639 . 1 1 86 86 VAL N N 15 123.6 0.1 . 1 . . . . 118 . . . 6965 1 640 . 1 1 87 87 GLU H H 1 8.90 0.01 . 1 . . . . 119 . . . 6965 1 641 . 1 1 87 87 GLU HA H 1 3.87 0.01 . 1 . . . . 119 . . . 6965 1 642 . 1 1 87 87 GLU HB2 H 1 2.16 0.01 . 9 . . . . 119 . . . 6965 1 643 . 1 1 87 87 GLU HB3 H 1 1.98 0.01 . 2 . . . . 119 . . . 6965 1 644 . 1 1 87 87 GLU HG2 H 1 2.26 0.01 . 1 . . . . 119 . . . 6965 1 645 . 1 1 87 87 GLU HG3 H 1 2.26 0.01 . 1 . . . . 119 . . . 6965 1 646 . 1 1 87 87 GLU N N 15 131.1 0.1 . 1 . . . . 119 . . . 6965 1 647 . 1 1 88 88 GLY H H 1 9.02 0.01 . 1 . . . . 120 . . . 6965 1 648 . 1 1 88 88 GLY HA2 H 1 4.39 0.01 . 2 . . . . 120 . . . 6965 1 649 . 1 1 88 88 GLY HA3 H 1 3.84 0.01 . 2 . . . . 120 . . . 6965 1 650 . 1 1 88 88 GLY N N 15 111.0 0.1 . 1 . . . . 120 . . . 6965 1 651 . 1 1 89 89 THR H H 1 7.85 0.01 . 1 . . . . 121 . . . 6965 1 652 . 1 1 89 89 THR HA H 1 4.99 0.01 . 1 . . . . 121 . . . 6965 1 653 . 1 1 89 89 THR HB H 1 3.65 0.01 . 1 . . . . 121 . . . 6965 1 654 . 1 1 89 89 THR HG21 H 1 0.76 0.01 . 1 . . . . 121 . . . 6965 1 655 . 1 1 89 89 THR HG22 H 1 0.76 0.01 . 1 . . . . 121 . . . 6965 1 656 . 1 1 89 89 THR HG23 H 1 0.76 0.01 . 1 . . . . 121 . . . 6965 1 657 . 1 1 89 89 THR N N 15 109.4 0.1 . 1 . . . . 121 . . . 6965 1 658 . 1 1 90 90 ASN H H 1 7.84 0.01 . 1 . . . . 122 . . . 6965 1 659 . 1 1 90 90 ASN HA H 1 4.96 0.01 . 1 . . . . 122 . . . 6965 1 660 . 1 1 90 90 ASN HB2 H 1 3.18 0.01 . 2 . . . . 122 . . . 6965 1 661 . 1 1 90 90 ASN HB3 H 1 2.88 0.01 . 2 . . . . 122 . . . 6965 1 662 . 1 1 90 90 ASN HD21 H 1 7.63 0.01 . 2 . . . . 122 . . . 6965 1 663 . 1 1 90 90 ASN HD22 H 1 6.86 0.01 . 2 . . . . 122 . . . 6965 1 664 . 1 1 90 90 ASN N N 15 115.7 0.1 . 1 . . . . 122 . . . 6965 1 665 . 1 1 90 90 ASN ND2 N 15 110.4 0.1 . 1 . . . . 122 . . . 6965 1 666 . 1 1 91 91 ILE H H 1 8.53 0.01 . 1 . . . . 123 . . . 6965 1 667 . 1 1 91 91 ILE HA H 1 3.81 0.01 . 1 . . . . 123 . . . 6965 1 668 . 1 1 91 91 ILE HB H 1 1.49 0.01 . 1 . . . . 123 . . . 6965 1 669 . 1 1 91 91 ILE HG12 H 1 1.01 0.01 . 9 . . . . 123 . . . 6965 1 670 . 1 1 91 91 ILE HG13 H 1 0.61 0.01 . 9 . . . . 123 . . . 6965 1 671 . 1 1 91 91 ILE HG21 H 1 0.83 0.01 . 1 . . . . 123 . . . 6965 1 672 . 1 1 91 91 ILE HG22 H 1 0.83 0.01 . 1 . . . . 123 . . . 6965 1 673 . 1 1 91 91 ILE HG23 H 1 0.83 0.01 . 1 . . . . 123 . . . 6965 1 674 . 1 1 91 91 ILE HD11 H 1 0.19 0.01 . 9 . . . . 123 . . . 6965 1 675 . 1 1 91 91 ILE HD12 H 1 0.19 0.01 . 9 . . . . 123 . . . 6965 1 676 . 1 1 91 91 ILE HD13 H 1 0.19 0.01 . 9 . . . . 123 . . . 6965 1 677 . 1 1 91 91 ILE N N 15 121.2 0.1 . 1 . . . . 123 . . . 6965 1 678 . 1 1 92 92 ASN H H 1 9.13 0.01 . 1 . . . . 124 . . . 6965 1 679 . 1 1 92 92 ASN HA H 1 5.09 0.01 . 1 . . . . 124 . . . 6965 1 680 . 1 1 92 92 ASN HB2 H 1 2.93 0.01 . 2 . . . . 124 . . . 6965 1 681 . 1 1 92 92 ASN HB3 H 1 2.54 0.01 . 2 . . . . 124 . . . 6965 1 682 . 1 1 92 92 ASN N N 15 131.4 0.1 . 1 . . . . 124 . . . 6965 1 683 . 1 1 93 93 VAL H H 1 8.30 0.01 . 1 . . . . 125 . . . 6965 1 684 . 1 1 93 93 VAL HA H 1 4.76 0.01 . 1 . . . . 125 . . . 6965 1 685 . 1 1 93 93 VAL HB H 1 2.24 0.01 . 1 . . . . 125 . . . 6965 1 686 . 1 1 93 93 VAL HG11 H 1 1.00 0.01 . 2 . . . . 125 . . . 6965 1 687 . 1 1 93 93 VAL HG12 H 1 1.00 0.01 . 2 . . . . 125 . . . 6965 1 688 . 1 1 93 93 VAL HG13 H 1 1.00 0.01 . 2 . . . . 125 . . . 6965 1 689 . 1 1 93 93 VAL HG21 H 1 0.97 0.01 . 2 . . . . 125 . . . 6965 1 690 . 1 1 93 93 VAL HG22 H 1 0.97 0.01 . 2 . . . . 125 . . . 6965 1 691 . 1 1 93 93 VAL HG23 H 1 0.97 0.01 . 2 . . . . 125 . . . 6965 1 692 . 1 1 93 93 VAL N N 15 120.5 0.1 . 1 . . . . 125 . . . 6965 1 693 . 1 1 94 94 GLU H H 1 8.79 0.01 . 1 . . . . 126 . . . 6965 1 694 . 1 1 94 94 GLU HA H 1 4.70 0.01 . 1 . . . . 126 . . . 6965 1 695 . 1 1 94 94 GLU HB2 H 1 2.08 0.01 . 1 . . . . 126 . . . 6965 1 696 . 1 1 94 94 GLU HB3 H 1 2.08 0.01 . 1 . . . . 126 . . . 6965 1 697 . 1 1 94 94 GLU HG2 H 1 2.35 0.01 . 1 . . . . 126 . . . 6965 1 698 . 1 1 94 94 GLU HG3 H 1 2.35 0.01 . 1 . . . . 126 . . . 6965 1 699 . 1 1 94 94 GLU N N 15 126.8 0.1 . 1 . . . . 126 . . . 6965 1 700 . 1 1 95 95 VAL H H 1 9.02 0.01 . 9 . . . . 127 . . . 6965 1 701 . 1 1 95 95 VAL HA H 1 4.07 0.01 . 9 . . . . 127 . . . 6965 1 702 . 1 1 95 95 VAL HB H 1 1.81 0.01 . 9 . . . . 127 . . . 6965 1 703 . 1 1 95 95 VAL HG11 H 1 0.78 0.01 . 9 . . . . 127 . . . 6965 1 704 . 1 1 95 95 VAL HG12 H 1 0.78 0.01 . 9 . . . . 127 . . . 6965 1 705 . 1 1 95 95 VAL HG13 H 1 0.78 0.01 . 9 . . . . 127 . . . 6965 1 706 . 1 1 95 95 VAL HG21 H 1 0.68 0.01 . 9 . . . . 127 . . . 6965 1 707 . 1 1 95 95 VAL HG22 H 1 0.68 0.01 . 9 . . . . 127 . . . 6965 1 708 . 1 1 95 95 VAL HG23 H 1 0.68 0.01 . 9 . . . . 127 . . . 6965 1 709 . 1 1 95 95 VAL N N 15 124.9 0.1 . 9 . . . . 127 . . . 6965 1 710 . 1 1 96 96 LEU H H 1 9.19 0.01 . 1 . . . . 128 . . . 6965 1 711 . 1 1 96 96 LEU HA H 1 4.86 0.01 . 1 . . . . 128 . . . 6965 1 712 . 1 1 96 96 LEU HB2 H 1 1.50 0.01 . 1 . . . . 128 . . . 6965 1 713 . 1 1 96 96 LEU HB3 H 1 1.50 0.01 . 1 . . . . 128 . . . 6965 1 714 . 1 1 96 96 LEU HG H 1 1.62 0.01 . 9 . . . . 128 . . . 6965 1 715 . 1 1 96 96 LEU HD11 H 1 0.93 0.01 . 9 . . . . 128 . . . 6965 1 716 . 1 1 96 96 LEU HD12 H 1 0.93 0.01 . 9 . . . . 128 . . . 6965 1 717 . 1 1 96 96 LEU HD13 H 1 0.93 0.01 . 9 . . . . 128 . . . 6965 1 718 . 1 1 96 96 LEU HD21 H 1 0.93 0.01 . 9 . . . . 128 . . . 6965 1 719 . 1 1 96 96 LEU HD22 H 1 0.93 0.01 . 9 . . . . 128 . . . 6965 1 720 . 1 1 96 96 LEU HD23 H 1 0.93 0.01 . 9 . . . . 128 . . . 6965 1 721 . 1 1 96 96 LEU N N 15 128.1 0.1 . 1 . . . . 128 . . . 6965 1 722 . 1 1 97 97 PRO HA H 1 4.70 0.01 . 9 . . . . 129 . . . 6965 1 723 . 1 1 97 97 PRO HB2 H 1 1.76 0.01 . 9 . . . . 129 . . . 6965 1 724 . 1 1 97 97 PRO HB3 H 1 1.76 0.01 . 9 . . . . 129 . . . 6965 1 725 . 1 1 98 98 GLY H H 1 9.15 0.01 . 1 . . . . 130 . . . 6965 1 726 . 1 1 98 98 GLY HA2 H 1 4.24 0.01 . 2 . . . . 130 . . . 6965 1 727 . 1 1 98 98 GLY HA3 H 1 4.02 0.01 . 2 . . . . 130 . . . 6965 1 728 . 1 1 98 98 GLY N N 15 112.4 0.1 . 1 . . . . 130 . . . 6965 1 729 . 1 1 99 99 GLU H H 1 7.84 0.01 . 1 . . . . 131 . . . 6965 1 730 . 1 1 99 99 GLU HA H 1 5.05 0.01 . 1 . . . . 131 . . . 6965 1 731 . 1 1 99 99 GLU HB2 H 1 1.80 0.01 . 2 . . . . 131 . . . 6965 1 732 . 1 1 99 99 GLU HB3 H 1 1.73 0.01 . 2 . . . . 131 . . . 6965 1 733 . 1 1 99 99 GLU HG2 H 1 2.07 0.01 . 2 . . . . 131 . . . 6965 1 734 . 1 1 99 99 GLU HG3 H 1 1.95 0.01 . 2 . . . . 131 . . . 6965 1 735 . 1 1 99 99 GLU N N 15 117.8 0.1 . 1 . . . . 131 . . . 6965 1 736 . 1 1 100 100 VAL H H 1 8.85 0.01 . 1 . . . . 132 . . . 6965 1 737 . 1 1 100 100 VAL HA H 1 4.52 0.01 . 1 . . . . 132 . . . 6965 1 738 . 1 1 100 100 VAL HB H 1 2.10 0.01 . 1 . . . . 132 . . . 6965 1 739 . 1 1 100 100 VAL HG11 H 1 1.06 0.01 . 2 . . . . 132 . . . 6965 1 740 . 1 1 100 100 VAL HG12 H 1 1.06 0.01 . 2 . . . . 132 . . . 6965 1 741 . 1 1 100 100 VAL HG13 H 1 1.06 0.01 . 2 . . . . 132 . . . 6965 1 742 . 1 1 100 100 VAL HG21 H 1 0.88 0.01 . 2 . . . . 132 . . . 6965 1 743 . 1 1 100 100 VAL HG22 H 1 0.88 0.01 . 2 . . . . 132 . . . 6965 1 744 . 1 1 100 100 VAL HG23 H 1 0.88 0.01 . 2 . . . . 132 . . . 6965 1 745 . 1 1 100 100 VAL N N 15 126.5 0.1 . 1 . . . . 132 . . . 6965 1 746 . 1 1 101 101 SER H H 1 9.71 0.01 . 1 . . . . 133 . . . 6965 1 747 . 1 1 101 101 SER HA H 1 4.94 0.01 . 1 . . . . 133 . . . 6965 1 748 . 1 1 101 101 SER HB2 H 1 3.90 0.01 . 2 . . . . 133 . . . 6965 1 749 . 1 1 101 101 SER HB3 H 1 3.74 0.01 . 2 . . . . 133 . . . 6965 1 750 . 1 1 101 101 SER N N 15 127.3 0.1 . 1 . . . . 133 . . . 6965 1 751 . 1 1 102 102 THR H H 1 8.89 0.01 . 1 . . . . 134 . . . 6965 1 752 . 1 1 102 102 THR HA H 1 5.72 0.01 . 1 . . . . 134 . . . 6965 1 753 . 1 1 102 102 THR HB H 1 3.98 0.01 . 1 . . . . 134 . . . 6965 1 754 . 1 1 102 102 THR HG21 H 1 1.12 0.01 . 1 . . . . 134 . . . 6965 1 755 . 1 1 102 102 THR HG22 H 1 1.12 0.01 . 1 . . . . 134 . . . 6965 1 756 . 1 1 102 102 THR HG23 H 1 1.12 0.01 . 1 . . . . 134 . . . 6965 1 757 . 1 1 102 102 THR N N 15 121.8 0.1 . 1 . . . . 134 . . . 6965 1 758 . 1 1 103 103 VAL H H 1 8.85 0.01 . 1 . . . . 135 . . . 6965 1 759 . 1 1 103 103 VAL HA H 1 4.54 0.01 . 1 . . . . 135 . . . 6965 1 760 . 1 1 103 103 VAL HB H 1 2.11 0.01 . 1 . . . . 135 . . . 6965 1 761 . 1 1 103 103 VAL HG11 H 1 1.01 0.01 . 1 . . . . 135 . . . 6965 1 762 . 1 1 103 103 VAL HG12 H 1 1.01 0.01 . 1 . . . . 135 . . . 6965 1 763 . 1 1 103 103 VAL HG13 H 1 1.01 0.01 . 1 . . . . 135 . . . 6965 1 764 . 1 1 103 103 VAL HG21 H 1 1.01 0.01 . 1 . . . . 135 . . . 6965 1 765 . 1 1 103 103 VAL HG22 H 1 1.01 0.01 . 1 . . . . 135 . . . 6965 1 766 . 1 1 103 103 VAL HG23 H 1 1.01 0.01 . 1 . . . . 135 . . . 6965 1 767 . 1 1 103 103 VAL N N 15 126.1 0.1 . 1 . . . . 135 . . . 6965 1 768 . 1 1 104 104 ARG H H 1 8.62 0.01 . 1 . . . . 136 . . . 6965 1 769 . 1 1 104 104 ARG HA H 1 5.95 0.01 . 1 . . . . 136 . . . 6965 1 770 . 1 1 104 104 ARG HB2 H 1 1.74 0.01 . 2 . . . . 136 . . . 6965 1 771 . 1 1 104 104 ARG HB3 H 1 1.68 0.01 . 2 . . . . 136 . . . 6965 1 772 . 1 1 104 104 ARG HG2 H 1 1.59 0.01 . 2 . . . . 136 . . . 6965 1 773 . 1 1 104 104 ARG HG3 H 1 1.49 0.01 . 2 . . . . 136 . . . 6965 1 774 . 1 1 104 104 ARG HD2 H 1 3.13 0.01 . 1 . . . . 136 . . . 6965 1 775 . 1 1 104 104 ARG HD3 H 1 3.13 0.01 . 1 . . . . 136 . . . 6965 1 776 . 1 1 104 104 ARG HE H 1 7.20 0.01 . 1 . . . . 136 . . . 6965 1 777 . 1 1 104 104 ARG N N 15 125.6 0.1 . 1 . . . . 136 . . . 6965 1 778 . 1 1 104 104 ARG NE N 15 84.7 0.1 . 1 . . . . 136 . . . 6965 1 779 . 1 1 105 105 TYR H H 1 9.63 0.01 . 1 . . . . 137 . . . 6965 1 780 . 1 1 105 105 TYR HA H 1 4.38 0.01 . 1 . . . . 137 . . . 6965 1 781 . 1 1 105 105 TYR HB2 H 1 2.86 0.01 . 2 . . . . 137 . . . 6965 1 782 . 1 1 105 105 TYR HB3 H 1 2.30 0.01 . 2 . . . . 137 . . . 6965 1 783 . 1 1 105 105 TYR HD1 H 1 5.99 0.01 . 1 . . . . 137 . . . 6965 1 784 . 1 1 105 105 TYR HD2 H 1 5.99 0.01 . 1 . . . . 137 . . . 6965 1 785 . 1 1 105 105 TYR HE1 H 1 6.47 0.01 . 1 . . . . 137 . . . 6965 1 786 . 1 1 105 105 TYR HE2 H 1 6.47 0.01 . 1 . . . . 137 . . . 6965 1 787 . 1 1 105 105 TYR N N 15 125.7 0.1 . 1 . . . . 137 . . . 6965 1 788 . 1 1 106 106 THR H H 1 6.76 0.01 . 1 . . . . 138 . . . 6965 1 789 . 1 1 106 106 THR HA H 1 4.71 0.01 . 1 . . . . 138 . . . 6965 1 790 . 1 1 106 106 THR HB H 1 3.53 0.01 . 1 . . . . 138 . . . 6965 1 791 . 1 1 106 106 THR HG21 H 1 0.78 0.01 . 1 . . . . 138 . . . 6965 1 792 . 1 1 106 106 THR HG22 H 1 0.78 0.01 . 1 . . . . 138 . . . 6965 1 793 . 1 1 106 106 THR HG23 H 1 0.78 0.01 . 1 . . . . 138 . . . 6965 1 794 . 1 1 106 106 THR N N 15 120.7 0.1 . 1 . . . . 138 . . . 6965 1 795 . 1 1 107 107 PHE H H 1 8.95 0.01 . 1 . . . . 139 . . . 6965 1 796 . 1 1 107 107 PHE HA H 1 4.43 0.01 . 1 . . . . 139 . . . 6965 1 797 . 1 1 107 107 PHE HB2 H 1 3.14 0.01 . 2 . . . . 139 . . . 6965 1 798 . 1 1 107 107 PHE HB3 H 1 2.80 0.01 . 2 . . . . 139 . . . 6965 1 799 . 1 1 107 107 PHE HD1 H 1 7.15 0.01 . 1 . . . . 139 . . . 6965 1 800 . 1 1 107 107 PHE HD2 H 1 7.15 0.01 . 1 . . . . 139 . . . 6965 1 801 . 1 1 107 107 PHE HE1 H 1 7.15 0.01 . 9 . . . . 139 . . . 6965 1 802 . 1 1 107 107 PHE HE2 H 1 7.15 0.01 . 9 . . . . 139 . . . 6965 1 803 . 1 1 107 107 PHE HZ H 1 7.20 0.01 . 9 . . . . 139 . . . 6965 1 804 . 1 1 107 107 PHE N N 15 125.9 0.1 . 1 . . . . 139 . . . 6965 1 805 . 1 1 108 108 LYS H H 1 8.62 0.01 . 1 . . . . 140 . . . 6965 1 806 . 1 1 108 108 LYS HA H 1 4.43 0.01 . 1 . . . . 140 . . . 6965 1 807 . 1 1 108 108 LYS HB2 H 1 1.99 0.01 . 2 . . . . 140 . . . 6965 1 808 . 1 1 108 108 LYS HB3 H 1 1.74 0.01 . 2 . . . . 140 . . . 6965 1 809 . 1 1 108 108 LYS HG2 H 1 1.43 0.01 . 2 . . . . 140 . . . 6965 1 810 . 1 1 108 108 LYS HG3 H 1 1.32 0.01 . 2 . . . . 140 . . . 6965 1 811 . 1 1 108 108 LYS HD2 H 1 1.64 0.01 . 1 . . . . 140 . . . 6965 1 812 . 1 1 108 108 LYS HD3 H 1 1.64 0.01 . 1 . . . . 140 . . . 6965 1 813 . 1 1 108 108 LYS HE2 H 1 2.93 0.01 . 1 . . . . 140 . . . 6965 1 814 . 1 1 108 108 LYS HE3 H 1 2.93 0.01 . 1 . . . . 140 . . . 6965 1 815 . 1 1 108 108 LYS N N 15 122.8 0.1 . 1 . . . . 140 . . . 6965 1 816 . 1 1 109 109 ARG H H 1 7.84 0.01 . 1 . . . . 141 . . . 6965 1 817 . 1 1 109 109 ARG HA H 1 5.05 0.01 . 1 . . . . 141 . . . 6965 1 818 . 1 1 109 109 ARG HB2 H 1 1.96 0.01 . 2 . . . . 141 . . . 6965 1 819 . 1 1 109 109 ARG HB3 H 1 1.79 0.01 . 2 . . . . 141 . . . 6965 1 820 . 1 1 109 109 ARG HG2 H 1 1.73 0.01 . 1 . . . . 141 . . . 6965 1 821 . 1 1 109 109 ARG HG3 H 1 1.73 0.01 . 1 . . . . 141 . . . 6965 1 822 . 1 1 109 109 ARG HD2 H 1 3.30 0.01 . 2 . . . . 141 . . . 6965 1 823 . 1 1 109 109 ARG HD3 H 1 3.26 0.01 . 2 . . . . 141 . . . 6965 1 824 . 1 1 109 109 ARG HE H 1 7.24 0.01 . 1 . . . . 141 . . . 6965 1 825 . 1 1 109 109 ARG N N 15 117.9 0.1 . 1 . . . . 141 . . . 6965 1 826 . 1 1 109 109 ARG NE N 15 84.3 0.1 . 9 . . . . 141 . . . 6965 1 827 . 1 1 110 110 PRO HA H 1 4.39 0.01 . 1 . . . . 142 . . . 6965 1 828 . 1 1 110 110 PRO HB2 H 1 2.06 0.01 . 1 . . . . 142 . . . 6965 1 829 . 1 1 110 110 PRO HB3 H 1 2.06 0.01 . 1 . . . . 142 . . . 6965 1 830 . 1 1 110 110 PRO HG2 H 1 1.85 0.01 . 1 . . . . 142 . . . 6965 1 831 . 1 1 110 110 PRO HG3 H 1 1.85 0.01 . 1 . . . . 142 . . . 6965 1 832 . 1 1 110 110 PRO HD2 H 1 3.94 0.01 . 2 . . . . 142 . . . 6965 1 833 . 1 1 110 110 PRO HD3 H 1 3.68 0.01 . 2 . . . . 142 . . . 6965 1 834 . 1 1 111 111 GLY H H 1 8.68 0.01 . 1 . . . . 143 . . . 6965 1 835 . 1 1 111 111 GLY HA2 H 1 4.38 0.01 . 2 . . . . 143 . . . 6965 1 836 . 1 1 111 111 GLY HA3 H 1 3.76 0.01 . 2 . . . . 143 . . . 6965 1 837 . 1 1 111 111 GLY N N 15 108.1 0.1 . 1 . . . . 143 . . . 6965 1 838 . 1 1 112 112 GLU H H 1 8.13 0.01 . 1 . . . . 144 . . . 6965 1 839 . 1 1 112 112 GLU HA H 1 5.22 0.01 . 1 . . . . 144 . . . 6965 1 840 . 1 1 112 112 GLU HB2 H 1 1.85 0.01 . 1 . . . . 144 . . . 6965 1 841 . 1 1 112 112 GLU HB3 H 1 1.85 0.01 . 1 . . . . 144 . . . 6965 1 842 . 1 1 112 112 GLU HG2 H 1 2.24 0.01 . 2 . . . . 144 . . . 6965 1 843 . 1 1 112 112 GLU HG3 H 1 2.02 0.01 . 2 . . . . 144 . . . 6965 1 844 . 1 1 112 112 GLU N N 15 118.8 0.1 . 1 . . . . 144 . . . 6965 1 845 . 1 1 113 113 TYR H H 1 9.69 0.01 . 1 . . . . 145 . . . 6965 1 846 . 1 1 113 113 TYR HA H 1 4.71 0.01 . 1 . . . . 145 . . . 6965 1 847 . 1 1 113 113 TYR HB2 H 1 2.64 0.01 . 2 . . . . 145 . . . 6965 1 848 . 1 1 113 113 TYR HB3 H 1 2.60 0.01 . 2 . . . . 145 . . . 6965 1 849 . 1 1 113 113 TYR HD1 H 1 7.11 0.01 . 1 . . . . 145 . . . 6965 1 850 . 1 1 113 113 TYR HD2 H 1 7.11 0.01 . 1 . . . . 145 . . . 6965 1 851 . 1 1 113 113 TYR HE1 H 1 6.64 0.01 . 1 . . . . 145 . . . 6965 1 852 . 1 1 113 113 TYR HE2 H 1 6.64 0.01 . 1 . . . . 145 . . . 6965 1 853 . 1 1 113 113 TYR N N 15 125.2 0.1 . 1 . . . . 145 . . . 6965 1 854 . 1 1 114 114 ARG H H 1 8.95 0.01 . 1 . . . . 146 . . . 6965 1 855 . 1 1 114 114 ARG HA H 1 4.66 0.01 . 1 . . . . 146 . . . 6965 1 856 . 1 1 114 114 ARG HB2 H 1 1.64 0.01 . 1 . . . . 146 . . . 6965 1 857 . 1 1 114 114 ARG HB3 H 1 1.64 0.01 . 1 . . . . 146 . . . 6965 1 858 . 1 1 114 114 ARG HG2 H 1 1.79 0.01 . 2 . . . . 146 . . . 6965 1 859 . 1 1 114 114 ARG HG3 H 1 1.47 0.01 . 2 . . . . 146 . . . 6965 1 860 . 1 1 114 114 ARG HD2 H 1 2.97 0.01 . 2 . . . . 146 . . . 6965 1 861 . 1 1 114 114 ARG HD3 H 1 2.91 0.01 . 2 . . . . 146 . . . 6965 1 862 . 1 1 114 114 ARG HE H 1 7.00 0.01 . 1 . . . . 146 . . . 6965 1 863 . 1 1 114 114 ARG N N 15 123.4 0.1 . 1 . . . . 146 . . . 6965 1 864 . 1 1 114 114 ARG NE N 15 83.7 0.1 . 1 . . . . 146 . . . 6965 1 865 . 1 1 115 115 ILE H H 1 8.30 0.01 . 1 . . . . 147 . . . 6965 1 866 . 1 1 115 115 ILE HA H 1 4.33 0.01 . 1 . . . . 147 . . . 6965 1 867 . 1 1 115 115 ILE HB H 1 0.58 0.01 . 1 . . . . 147 . . . 6965 1 868 . 1 1 115 115 ILE HG12 H 1 1.14 0.01 . 9 . . . . 147 . . . 6965 1 869 . 1 1 115 115 ILE HG13 H 1 -0.03 0.01 . 9 . . . . 147 . . . 6965 1 870 . 1 1 115 115 ILE HG21 H 1 -0.58 0.01 . 1 . . . . 147 . . . 6965 1 871 . 1 1 115 115 ILE HG22 H 1 -0.58 0.01 . 1 . . . . 147 . . . 6965 1 872 . 1 1 115 115 ILE HG23 H 1 -0.58 0.01 . 1 . . . . 147 . . . 6965 1 873 . 1 1 115 115 ILE HD11 H 1 0.32 0.01 . 9 . . . . 147 . . . 6965 1 874 . 1 1 115 115 ILE HD12 H 1 0.32 0.01 . 9 . . . . 147 . . . 6965 1 875 . 1 1 115 115 ILE HD13 H 1 0.32 0.01 . 9 . . . . 147 . . . 6965 1 876 . 1 1 115 115 ILE N N 15 123.7 0.1 . 1 . . . . 147 . . . 6965 1 877 . 1 1 116 116 ILE H H 1 8.78 0.01 . 1 . . . . 148 . . . 6965 1 878 . 1 1 116 116 ILE HA H 1 5.09 0.01 . 1 . . . . 148 . . . 6965 1 879 . 1 1 116 116 ILE HB H 1 1.00 0.01 . 9 . . . . 148 . . . 6965 1 880 . 1 1 116 116 ILE N N 15 119.8 0.1 . 1 . . . . 148 . . . 6965 1 881 . 1 1 122 122 GLY H H 1 7.14 0.01 . 9 . . . . 154 . . . 6965 1 882 . 1 1 122 122 GLY HA2 H 1 5.20 0.01 . 9 . . . . 154 . . . 6965 1 883 . 1 1 122 122 GLY HA3 H 1 4.38 0.01 . 9 . . . . 154 . . . 6965 1 884 . 1 1 122 122 GLY N N 15 104.4 0.1 . 9 . . . . 154 . . . 6965 1 885 . 1 1 123 123 LEU H H 1 7.85 0.01 . 9 . . . . 155 . . . 6965 1 886 . 1 1 123 123 LEU HA H 1 4.95 0.01 . 9 . . . . 155 . . . 6965 1 887 . 1 1 123 123 LEU HB2 H 1 3.59 0.01 . 9 . . . . 155 . . . 6965 1 888 . 1 1 123 123 LEU HB3 H 1 3.59 0.01 . 9 . . . . 155 . . . 6965 1 889 . 1 1 123 123 LEU HG H 1 1.48 0.01 . 9 . . . . 155 . . . 6965 1 890 . 1 1 123 123 LEU HD11 H 1 0.79 0.01 . 9 . . . . 155 . . . 6965 1 891 . 1 1 123 123 LEU HD12 H 1 0.79 0.01 . 9 . . . . 155 . . . 6965 1 892 . 1 1 123 123 LEU HD13 H 1 0.79 0.01 . 9 . . . . 155 . . . 6965 1 893 . 1 1 123 123 LEU HD21 H 1 0.75 0.01 . 9 . . . . 155 . . . 6965 1 894 . 1 1 123 123 LEU HD22 H 1 0.75 0.01 . 9 . . . . 155 . . . 6965 1 895 . 1 1 123 123 LEU HD23 H 1 0.75 0.01 . 9 . . . . 155 . . . 6965 1 896 . 1 1 123 123 LEU N N 15 109.4 0.1 . 9 . . . . 155 . . . 6965 1 897 . 1 1 124 124 GLY H H 1 5.70 0.01 . 1 . . . . 156 . . . 6965 1 898 . 1 1 124 124 GLY HA2 H 1 3.72 0.01 . 9 . . . . 156 . . . 6965 1 899 . 1 1 124 124 GLY HA3 H 1 0.91 0.01 . 9 . . . . 156 . . . 6965 1 900 . 1 1 124 124 GLY N N 15 105.3 0.1 . 1 . . . . 156 . . . 6965 1 901 . 1 1 125 125 HIS H H 1 8.51 0.01 . 9 . . . . 157 . . . 6965 1 902 . 1 1 125 125 HIS HA H 1 4.55 0.01 . 9 . . . . 157 . . . 6965 1 903 . 1 1 125 125 HIS HB2 H 1 3.96 0.01 . 9 . . . . 157 . . . 6965 1 904 . 1 1 125 125 HIS HB3 H 1 1.65 0.01 . 9 . . . . 157 . . . 6965 1 905 . 1 1 125 125 HIS N N 15 117.6 0.1 . 9 . . . . 157 . . . 6965 1 906 . 1 1 126 126 GLN H H 1 8.51 0.01 . 1 . . . . 158 . . . 6965 1 907 . 1 1 126 126 GLN HA H 1 4.17 0.01 . 1 . . . . 158 . . . 6965 1 908 . 1 1 126 126 GLN HB2 H 1 1.72 0.01 . 1 . . . . 158 . . . 6965 1 909 . 1 1 126 126 GLN HB3 H 1 1.72 0.01 . 1 . . . . 158 . . . 6965 1 910 . 1 1 126 126 GLN HG2 H 1 2.17 0.01 . 2 . . . . 158 . . . 6965 1 911 . 1 1 126 126 GLN HG3 H 1 1.96 0.01 . 2 . . . . 158 . . . 6965 1 912 . 1 1 126 126 GLN N N 15 122.3 0.1 . 1 . . . . 158 . . . 6965 1 913 . 1 1 127 127 ASN H H 1 8.44 0.01 . 1 . . . . 159 . . . 6965 1 914 . 1 1 127 127 ASN HA H 1 4.66 0.01 . 1 . . . . 159 . . . 6965 1 915 . 1 1 127 127 ASN HB2 H 1 2.80 0.01 . 1 . . . . 159 . . . 6965 1 916 . 1 1 127 127 ASN HB3 H 1 2.80 0.01 . 1 . . . . 159 . . . 6965 1 917 . 1 1 127 127 ASN N N 15 117.7 0.1 . 1 . . . . 159 . . . 6965 1 918 . 1 1 128 128 MET H H 1 7.49 0.01 . 1 . . . . 160 . . . 6965 1 919 . 1 1 128 128 MET HA H 1 4.38 0.01 . 1 . . . . 160 . . . 6965 1 920 . 1 1 128 128 MET HB2 H 1 2.15 0.01 . 2 . . . . 160 . . . 6965 1 921 . 1 1 128 128 MET HB3 H 1 1.74 0.01 . 2 . . . . 160 . . . 6965 1 922 . 1 1 128 128 MET HG2 H 1 2.48 0.01 . 2 . . . . 160 . . . 6965 1 923 . 1 1 128 128 MET HG3 H 1 1.38 0.01 . 2 . . . . 160 . . . 6965 1 924 . 1 1 128 128 MET HE1 H 1 1.42 0.01 . 9 . . . . 160 . . . 6965 1 925 . 1 1 128 128 MET HE2 H 1 1.42 0.01 . 9 . . . . 160 . . . 6965 1 926 . 1 1 128 128 MET HE3 H 1 1.42 0.01 . 9 . . . . 160 . . . 6965 1 927 . 1 1 128 128 MET N N 15 120.7 0.1 . 1 . . . . 160 . . . 6965 1 928 . 1 1 129 129 PHE H H 1 8.19 0.01 . 1 . . . . 161 . . . 6965 1 929 . 1 1 129 129 PHE HA H 1 5.72 0.01 . 1 . . . . 161 . . . 6965 1 930 . 1 1 129 129 PHE HB2 H 1 3.31 0.01 . 2 . . . . 161 . . . 6965 1 931 . 1 1 129 129 PHE HB3 H 1 3.14 0.01 . 2 . . . . 161 . . . 6965 1 932 . 1 1 129 129 PHE HD1 H 1 7.34 0.01 . 1 . . . . 161 . . . 6965 1 933 . 1 1 129 129 PHE HD2 H 1 7.34 0.01 . 1 . . . . 161 . . . 6965 1 934 . 1 1 129 129 PHE HE1 H 1 7.44 0.01 . 1 . . . . 161 . . . 6965 1 935 . 1 1 129 129 PHE HE2 H 1 7.44 0.01 . 1 . . . . 161 . . . 6965 1 936 . 1 1 129 129 PHE HZ H 1 7.41 0.01 . 1 . . . . 161 . . . 6965 1 937 . 1 1 129 129 PHE N N 15 121.3 0.1 . 1 . . . . 161 . . . 6965 1 938 . 1 1 130 130 GLY H H 1 9.19 0.01 . 1 . . . . 162 . . . 6965 1 939 . 1 1 130 130 GLY HA2 H 1 4.72 0.01 . 2 . . . . 162 . . . 6965 1 940 . 1 1 130 130 GLY HA3 H 1 3.66 0.01 . 2 . . . . 162 . . . 6965 1 941 . 1 1 130 130 GLY N N 15 110.2 0.1 . 1 . . . . 162 . . . 6965 1 942 . 1 1 131 131 THR H H 1 8.05 0.01 . 1 . . . . 163 . . . 6965 1 943 . 1 1 131 131 THR HA H 1 5.11 0.01 . 1 . . . . 163 . . . 6965 1 944 . 1 1 131 131 THR HB H 1 3.81 0.01 . 1 . . . . 163 . . . 6965 1 945 . 1 1 131 131 THR HG21 H 1 1.18 0.01 . 1 . . . . 163 . . . 6965 1 946 . 1 1 131 131 THR HG22 H 1 1.18 0.01 . 1 . . . . 163 . . . 6965 1 947 . 1 1 131 131 THR HG23 H 1 1.18 0.01 . 1 . . . . 163 . . . 6965 1 948 . 1 1 131 131 THR N N 15 115.3 0.1 . 1 . . . . 163 . . . 6965 1 949 . 1 1 132 132 ILE H H 1 9.19 0.01 . 1 . . . . 164 . . . 6965 1 950 . 1 1 132 132 ILE HA H 1 4.88 0.01 . 1 . . . . 164 . . . 6965 1 951 . 1 1 132 132 ILE HB H 1 1.57 0.01 . 1 . . . . 164 . . . 6965 1 952 . 1 1 132 132 ILE HG21 H 1 0.38 0.01 . 1 . . . . 164 . . . 6965 1 953 . 1 1 132 132 ILE HG22 H 1 0.38 0.01 . 1 . . . . 164 . . . 6965 1 954 . 1 1 132 132 ILE HG23 H 1 0.38 0.01 . 1 . . . . 164 . . . 6965 1 955 . 1 1 132 132 ILE N N 15 126.7 0.1 . 1 . . . . 164 . . . 6965 1 956 . 1 1 133 133 VAL H H 1 9.62 0.01 . 1 . . . . 165 . . . 6965 1 957 . 1 1 133 133 VAL HA H 1 4.42 0.01 . 1 . . . . 165 . . . 6965 1 958 . 1 1 133 133 VAL HB H 1 1.91 0.01 . 1 . . . . 165 . . . 6965 1 959 . 1 1 133 133 VAL HG11 H 1 0.90 0.01 . 2 . . . . 165 . . . 6965 1 960 . 1 1 133 133 VAL HG12 H 1 0.90 0.01 . 2 . . . . 165 . . . 6965 1 961 . 1 1 133 133 VAL HG13 H 1 0.90 0.01 . 2 . . . . 165 . . . 6965 1 962 . 1 1 133 133 VAL HG21 H 1 0.82 0.01 . 2 . . . . 165 . . . 6965 1 963 . 1 1 133 133 VAL HG22 H 1 0.82 0.01 . 2 . . . . 165 . . . 6965 1 964 . 1 1 133 133 VAL HG23 H 1 0.82 0.01 . 2 . . . . 165 . . . 6965 1 965 . 1 1 133 133 VAL N N 15 129.4 0.1 . 1 . . . . 165 . . . 6965 1 966 . 1 1 134 134 VAL H H 1 9.07 0.01 . 1 . . . . 166 . . . 6965 1 967 . 1 1 134 134 VAL HA H 1 4.71 0.01 . 1 . . . . 166 . . . 6965 1 968 . 1 1 134 134 VAL HB H 1 2.24 0.01 . 1 . . . . 166 . . . 6965 1 969 . 1 1 134 134 VAL HG11 H 1 0.17 0.01 . 1 . . . . 166 . . . 6965 1 970 . 1 1 134 134 VAL HG12 H 1 0.17 0.01 . 1 . . . . 166 . . . 6965 1 971 . 1 1 134 134 VAL HG13 H 1 0.17 0.01 . 1 . . . . 166 . . . 6965 1 972 . 1 1 134 134 VAL HG21 H 1 0.73 0.01 . 1 . . . . 166 . . . 6965 1 973 . 1 1 134 134 VAL HG22 H 1 0.73 0.01 . 1 . . . . 166 . . . 6965 1 974 . 1 1 134 134 VAL HG23 H 1 0.73 0.01 . 1 . . . . 166 . . . 6965 1 975 . 1 1 134 134 VAL N N 15 128.2 0.1 . 1 . . . . 166 . . . 6965 1 976 . 1 1 135 135 LYS H H 1 8.88 0.01 . 1 . . . . 167 . . . 6965 1 977 . 1 1 135 135 LYS HA H 1 4.38 0.01 . 1 . . . . 167 . . . 6965 1 978 . 1 1 135 135 LYS HB2 H 1 1.85 0.01 . 2 . . . . 167 . . . 6965 1 979 . 1 1 135 135 LYS HB3 H 1 1.62 0.01 . 2 . . . . 167 . . . 6965 1 980 . 1 1 135 135 LYS HG2 H 1 1.34 0.01 . 1 . . . . 167 . . . 6965 1 981 . 1 1 135 135 LYS HG3 H 1 1.34 0.01 . 1 . . . . 167 . . . 6965 1 982 . 1 1 135 135 LYS HD2 H 1 1.55 0.01 . 1 . . . . 167 . . . 6965 1 983 . 1 1 135 135 LYS HD3 H 1 1.55 0.01 . 1 . . . . 167 . . . 6965 1 984 . 1 1 135 135 LYS HE2 H 1 2.83 0.01 . 2 . . . . 167 . . . 6965 1 985 . 1 1 135 135 LYS HE3 H 1 2.79 0.01 . 2 . . . . 167 . . . 6965 1 986 . 1 1 135 135 LYS N N 15 129.4 0.1 . 1 . . . . 167 . . . 6965 1 987 . 1 1 136 136 GLU H H 1 8.39 0.01 . 1 . . . . 168 . . . 6965 1 988 . 1 1 136 136 GLU HA H 1 4.03 0.01 . 1 . . . . 168 . . . 6965 1 989 . 1 1 136 136 GLU HB2 H 1 1.91 0.01 . 1 . . . . 168 . . . 6965 1 990 . 1 1 136 136 GLU HB3 H 1 1.91 0.01 . 1 . . . . 168 . . . 6965 1 991 . 1 1 136 136 GLU HG2 H 1 2.24 0.01 . 1 . . . . 168 . . . 6965 1 992 . 1 1 136 136 GLU HG3 H 1 2.24 0.01 . 1 . . . . 168 . . . 6965 1 993 . 1 1 136 136 GLU N N 15 126.9 0.1 . 1 . . . . 168 . . . 6965 1 stop_ save_