data_5693 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5693 _Entry.Title ; Backbone chemical shift assignments of Grb2 complexed with ligand peptides for SH3 and SH2 domains ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-02-13 _Entry.Accession_date 2003-02-13 _Entry.Last_release_date 2003-08-07 _Entry.Original_release_date 2003-08-07 _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 Satoru Yuzawa . . . 5693 2 Kenji Ogura . . . 5693 3 Hideki Hatanaka . . . 5693 4 Kin-ichiro Miura . . . 5693 5 Fuyuhiko Inagaki . . . 5693 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5693 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 190 5693 '13C chemical shifts' 608 5693 '15N chemical shifts' 190 5693 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-08-07 2003-02-13 original author . 5693 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5693 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Backbone assignments of Grb2 complexed with ligand peptides for SH3 and SH2 domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 2 _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 185 _Citation.Page_last 186 _Citation.Year 2003 _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 Satoru Yuzawa . . . 5693 1 2 Kenji Ogura . . . 5693 1 3 Hideki Hatanaka . . . 5693 1 4 Kin-ichiro Miura . . . 5693 1 5 Fuyuhiko Inagaki . . . 5693 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'growth factor receptor-bound protein 2' 5693 1 grb2 5693 1 multidomain 5693 1 'sh2 domain' 5693 1 'sh3 domain' 5693 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5693 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation ; Delaglio, F. et al. J. Biomol. NMR 6, 277-293 (1995). ; _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; 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 F. Delaglio F. . . 5693 2 2 S. Grzesiek S. . . 5693 2 3 'G. W.' Vuister G. W. . 5693 2 4 G. Zhu G. . . 5693 2 5 J. Pfeifer J. . . 5693 2 6 A. Bax A. . . 5693 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_ligand-loaded_Grb2 _Assembly.Sf_category assembly _Assembly.Sf_framecode ligand-loaded_Grb2 _Assembly.Entry_ID 5693 _Assembly.ID 1 _Assembly.Name 'Ligand loaded growth factor receptor-bound protein 2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 28375 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 5693 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 Grb2 1 $Grb2 . . . native . . . . . 5693 1 2 'EGF Receptor phosphorylated peptide' 2 $EGFR-peptide . . . native . . . . . 5693 1 3 'Sos peptide' 3 $Sos-peptide . . . native . . . . . 5693 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Ligand loaded growth factor receptor-bound protein 2' system 5693 1 'ligand-loaded Grb2' abbreviation 5693 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signal transduction' 5693 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Grb2 _Entity.Sf_category entity _Entity.Sf_framecode Grb2 _Entity.Entry_ID 5693 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'growth factor receptor-bound protein 2' _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 ; MEAIAKYDFKATADDELSFK RGDILKVLNEESDQNWYKAE LNGKDGFIPKNYIEMKPHPW FFGKIPRAKAEEMLSKQRHD GAFLIRESESAPGDFSLSVK FGNDVQHFKVLRDGAGKYFL WVVKFNSLNELVDYHRSTSV SRNQQIFLRDIEQVPQQPTY VQALFDFDPQEDGELGFRRG DFIHVMDNSDPNWWKGAAHG QTGMFPRNYVTPVNRNV ; _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 217 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 25157 _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 'growth factor receptor-bound protein 2' common 5693 1 C32S/C198A variant 5693 1 Grb2 abbreviation 5693 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5693 1 2 . GLU . 5693 1 3 . ALA . 5693 1 4 . ILE . 5693 1 5 . ALA . 5693 1 6 . LYS . 5693 1 7 . TYR . 5693 1 8 . ASP . 5693 1 9 . PHE . 5693 1 10 . LYS . 5693 1 11 . ALA . 5693 1 12 . THR . 5693 1 13 . ALA . 5693 1 14 . ASP . 5693 1 15 . ASP . 5693 1 16 . GLU . 5693 1 17 . LEU . 5693 1 18 . SER . 5693 1 19 . PHE . 5693 1 20 . LYS . 5693 1 21 . ARG . 5693 1 22 . GLY . 5693 1 23 . ASP . 5693 1 24 . ILE . 5693 1 25 . LEU . 5693 1 26 . LYS . 5693 1 27 . VAL . 5693 1 28 . LEU . 5693 1 29 . ASN . 5693 1 30 . GLU . 5693 1 31 . GLU . 5693 1 32 . SER . 5693 1 33 . ASP . 5693 1 34 . GLN . 5693 1 35 . ASN . 5693 1 36 . TRP . 5693 1 37 . TYR . 5693 1 38 . LYS . 5693 1 39 . ALA . 5693 1 40 . GLU . 5693 1 41 . LEU . 5693 1 42 . ASN . 5693 1 43 . GLY . 5693 1 44 . LYS . 5693 1 45 . ASP . 5693 1 46 . GLY . 5693 1 47 . PHE . 5693 1 48 . ILE . 5693 1 49 . PRO . 5693 1 50 . LYS . 5693 1 51 . ASN . 5693 1 52 . TYR . 5693 1 53 . ILE . 5693 1 54 . GLU . 5693 1 55 . MET . 5693 1 56 . LYS . 5693 1 57 . PRO . 5693 1 58 . HIS . 5693 1 59 . PRO . 5693 1 60 . TRP . 5693 1 61 . PHE . 5693 1 62 . PHE . 5693 1 63 . GLY . 5693 1 64 . LYS . 5693 1 65 . ILE . 5693 1 66 . PRO . 5693 1 67 . ARG . 5693 1 68 . ALA . 5693 1 69 . LYS . 5693 1 70 . ALA . 5693 1 71 . GLU . 5693 1 72 . GLU . 5693 1 73 . MET . 5693 1 74 . LEU . 5693 1 75 . SER . 5693 1 76 . LYS . 5693 1 77 . GLN . 5693 1 78 . ARG . 5693 1 79 . HIS . 5693 1 80 . ASP . 5693 1 81 . GLY . 5693 1 82 . ALA . 5693 1 83 . PHE . 5693 1 84 . LEU . 5693 1 85 . ILE . 5693 1 86 . ARG . 5693 1 87 . GLU . 5693 1 88 . SER . 5693 1 89 . GLU . 5693 1 90 . SER . 5693 1 91 . ALA . 5693 1 92 . PRO . 5693 1 93 . GLY . 5693 1 94 . ASP . 5693 1 95 . PHE . 5693 1 96 . SER . 5693 1 97 . LEU . 5693 1 98 . SER . 5693 1 99 . VAL . 5693 1 100 . LYS . 5693 1 101 . PHE . 5693 1 102 . GLY . 5693 1 103 . ASN . 5693 1 104 . ASP . 5693 1 105 . VAL . 5693 1 106 . GLN . 5693 1 107 . HIS . 5693 1 108 . PHE . 5693 1 109 . LYS . 5693 1 110 . VAL . 5693 1 111 . LEU . 5693 1 112 . ARG . 5693 1 113 . ASP . 5693 1 114 . GLY . 5693 1 115 . ALA . 5693 1 116 . GLY . 5693 1 117 . LYS . 5693 1 118 . TYR . 5693 1 119 . PHE . 5693 1 120 . LEU . 5693 1 121 . TRP . 5693 1 122 . VAL . 5693 1 123 . VAL . 5693 1 124 . LYS . 5693 1 125 . PHE . 5693 1 126 . ASN . 5693 1 127 . SER . 5693 1 128 . LEU . 5693 1 129 . ASN . 5693 1 130 . GLU . 5693 1 131 . LEU . 5693 1 132 . VAL . 5693 1 133 . ASP . 5693 1 134 . TYR . 5693 1 135 . HIS . 5693 1 136 . ARG . 5693 1 137 . SER . 5693 1 138 . THR . 5693 1 139 . SER . 5693 1 140 . VAL . 5693 1 141 . SER . 5693 1 142 . ARG . 5693 1 143 . ASN . 5693 1 144 . GLN . 5693 1 145 . GLN . 5693 1 146 . ILE . 5693 1 147 . PHE . 5693 1 148 . LEU . 5693 1 149 . ARG . 5693 1 150 . ASP . 5693 1 151 . ILE . 5693 1 152 . GLU . 5693 1 153 . GLN . 5693 1 154 . VAL . 5693 1 155 . PRO . 5693 1 156 . GLN . 5693 1 157 . GLN . 5693 1 158 . PRO . 5693 1 159 . THR . 5693 1 160 . TYR . 5693 1 161 . VAL . 5693 1 162 . GLN . 5693 1 163 . ALA . 5693 1 164 . LEU . 5693 1 165 . PHE . 5693 1 166 . ASP . 5693 1 167 . PHE . 5693 1 168 . ASP . 5693 1 169 . PRO . 5693 1 170 . GLN . 5693 1 171 . GLU . 5693 1 172 . ASP . 5693 1 173 . GLY . 5693 1 174 . GLU . 5693 1 175 . LEU . 5693 1 176 . GLY . 5693 1 177 . PHE . 5693 1 178 . ARG . 5693 1 179 . ARG . 5693 1 180 . GLY . 5693 1 181 . ASP . 5693 1 182 . PHE . 5693 1 183 . ILE . 5693 1 184 . HIS . 5693 1 185 . VAL . 5693 1 186 . MET . 5693 1 187 . ASP . 5693 1 188 . ASN . 5693 1 189 . SER . 5693 1 190 . ASP . 5693 1 191 . PRO . 5693 1 192 . ASN . 5693 1 193 . TRP . 5693 1 194 . TRP . 5693 1 195 . LYS . 5693 1 196 . GLY . 5693 1 197 . ALA . 5693 1 198 . ALA . 5693 1 199 . HIS . 5693 1 200 . GLY . 5693 1 201 . GLN . 5693 1 202 . THR . 5693 1 203 . GLY . 5693 1 204 . MET . 5693 1 205 . PHE . 5693 1 206 . PRO . 5693 1 207 . ARG . 5693 1 208 . ASN . 5693 1 209 . TYR . 5693 1 210 . VAL . 5693 1 211 . THR . 5693 1 212 . PRO . 5693 1 213 . VAL . 5693 1 214 . ASN . 5693 1 215 . ARG . 5693 1 216 . ASN . 5693 1 217 . VAL . 5693 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 5693 1 . GLU 2 2 5693 1 . ALA 3 3 5693 1 . ILE 4 4 5693 1 . ALA 5 5 5693 1 . LYS 6 6 5693 1 . TYR 7 7 5693 1 . ASP 8 8 5693 1 . PHE 9 9 5693 1 . LYS 10 10 5693 1 . ALA 11 11 5693 1 . THR 12 12 5693 1 . ALA 13 13 5693 1 . ASP 14 14 5693 1 . ASP 15 15 5693 1 . GLU 16 16 5693 1 . LEU 17 17 5693 1 . SER 18 18 5693 1 . PHE 19 19 5693 1 . LYS 20 20 5693 1 . ARG 21 21 5693 1 . GLY 22 22 5693 1 . ASP 23 23 5693 1 . ILE 24 24 5693 1 . LEU 25 25 5693 1 . LYS 26 26 5693 1 . VAL 27 27 5693 1 . LEU 28 28 5693 1 . ASN 29 29 5693 1 . GLU 30 30 5693 1 . GLU 31 31 5693 1 . SER 32 32 5693 1 . ASP 33 33 5693 1 . GLN 34 34 5693 1 . ASN 35 35 5693 1 . TRP 36 36 5693 1 . TYR 37 37 5693 1 . LYS 38 38 5693 1 . ALA 39 39 5693 1 . GLU 40 40 5693 1 . LEU 41 41 5693 1 . ASN 42 42 5693 1 . GLY 43 43 5693 1 . LYS 44 44 5693 1 . ASP 45 45 5693 1 . GLY 46 46 5693 1 . PHE 47 47 5693 1 . ILE 48 48 5693 1 . PRO 49 49 5693 1 . LYS 50 50 5693 1 . ASN 51 51 5693 1 . TYR 52 52 5693 1 . ILE 53 53 5693 1 . GLU 54 54 5693 1 . MET 55 55 5693 1 . LYS 56 56 5693 1 . PRO 57 57 5693 1 . HIS 58 58 5693 1 . PRO 59 59 5693 1 . TRP 60 60 5693 1 . PHE 61 61 5693 1 . PHE 62 62 5693 1 . GLY 63 63 5693 1 . LYS 64 64 5693 1 . ILE 65 65 5693 1 . PRO 66 66 5693 1 . ARG 67 67 5693 1 . ALA 68 68 5693 1 . LYS 69 69 5693 1 . ALA 70 70 5693 1 . GLU 71 71 5693 1 . GLU 72 72 5693 1 . MET 73 73 5693 1 . LEU 74 74 5693 1 . SER 75 75 5693 1 . LYS 76 76 5693 1 . GLN 77 77 5693 1 . ARG 78 78 5693 1 . HIS 79 79 5693 1 . ASP 80 80 5693 1 . GLY 81 81 5693 1 . ALA 82 82 5693 1 . PHE 83 83 5693 1 . LEU 84 84 5693 1 . ILE 85 85 5693 1 . ARG 86 86 5693 1 . GLU 87 87 5693 1 . SER 88 88 5693 1 . GLU 89 89 5693 1 . SER 90 90 5693 1 . ALA 91 91 5693 1 . PRO 92 92 5693 1 . GLY 93 93 5693 1 . ASP 94 94 5693 1 . PHE 95 95 5693 1 . SER 96 96 5693 1 . LEU 97 97 5693 1 . SER 98 98 5693 1 . VAL 99 99 5693 1 . LYS 100 100 5693 1 . PHE 101 101 5693 1 . GLY 102 102 5693 1 . ASN 103 103 5693 1 . ASP 104 104 5693 1 . VAL 105 105 5693 1 . GLN 106 106 5693 1 . HIS 107 107 5693 1 . PHE 108 108 5693 1 . LYS 109 109 5693 1 . VAL 110 110 5693 1 . LEU 111 111 5693 1 . ARG 112 112 5693 1 . ASP 113 113 5693 1 . GLY 114 114 5693 1 . ALA 115 115 5693 1 . GLY 116 116 5693 1 . LYS 117 117 5693 1 . TYR 118 118 5693 1 . PHE 119 119 5693 1 . LEU 120 120 5693 1 . TRP 121 121 5693 1 . VAL 122 122 5693 1 . VAL 123 123 5693 1 . LYS 124 124 5693 1 . PHE 125 125 5693 1 . ASN 126 126 5693 1 . SER 127 127 5693 1 . LEU 128 128 5693 1 . ASN 129 129 5693 1 . GLU 130 130 5693 1 . LEU 131 131 5693 1 . VAL 132 132 5693 1 . ASP 133 133 5693 1 . TYR 134 134 5693 1 . HIS 135 135 5693 1 . ARG 136 136 5693 1 . SER 137 137 5693 1 . THR 138 138 5693 1 . SER 139 139 5693 1 . VAL 140 140 5693 1 . SER 141 141 5693 1 . ARG 142 142 5693 1 . ASN 143 143 5693 1 . GLN 144 144 5693 1 . GLN 145 145 5693 1 . ILE 146 146 5693 1 . PHE 147 147 5693 1 . LEU 148 148 5693 1 . ARG 149 149 5693 1 . ASP 150 150 5693 1 . ILE 151 151 5693 1 . GLU 152 152 5693 1 . GLN 153 153 5693 1 . VAL 154 154 5693 1 . PRO 155 155 5693 1 . GLN 156 156 5693 1 . GLN 157 157 5693 1 . PRO 158 158 5693 1 . THR 159 159 5693 1 . TYR 160 160 5693 1 . VAL 161 161 5693 1 . GLN 162 162 5693 1 . ALA 163 163 5693 1 . LEU 164 164 5693 1 . PHE 165 165 5693 1 . ASP 166 166 5693 1 . PHE 167 167 5693 1 . ASP 168 168 5693 1 . PRO 169 169 5693 1 . GLN 170 170 5693 1 . GLU 171 171 5693 1 . ASP 172 172 5693 1 . GLY 173 173 5693 1 . GLU 174 174 5693 1 . LEU 175 175 5693 1 . GLY 176 176 5693 1 . PHE 177 177 5693 1 . ARG 178 178 5693 1 . ARG 179 179 5693 1 . GLY 180 180 5693 1 . ASP 181 181 5693 1 . PHE 182 182 5693 1 . ILE 183 183 5693 1 . HIS 184 184 5693 1 . VAL 185 185 5693 1 . MET 186 186 5693 1 . ASP 187 187 5693 1 . ASN 188 188 5693 1 . SER 189 189 5693 1 . ASP 190 190 5693 1 . PRO 191 191 5693 1 . ASN 192 192 5693 1 . TRP 193 193 5693 1 . TRP 194 194 5693 1 . LYS 195 195 5693 1 . GLY 196 196 5693 1 . ALA 197 197 5693 1 . ALA 198 198 5693 1 . HIS 199 199 5693 1 . GLY 200 200 5693 1 . GLN 201 201 5693 1 . THR 202 202 5693 1 . GLY 203 203 5693 1 . MET 204 204 5693 1 . PHE 205 205 5693 1 . PRO 206 206 5693 1 . ARG 207 207 5693 1 . ASN 208 208 5693 1 . TYR 209 209 5693 1 . VAL 210 210 5693 1 . THR 211 211 5693 1 . PRO 212 212 5693 1 . VAL 213 213 5693 1 . ASN 214 214 5693 1 . ARG 215 215 5693 1 . ASN 216 216 5693 1 . VAL 217 217 5693 1 stop_ save_ save_EGFR-peptide _Entity.Sf_category entity _Entity.Sf_framecode EGFR-peptide _Entity.Entry_ID 5693 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'EGF Receptor phosphorylated peptide' _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 EXINSQV _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 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'EGF Receptor phosphorylated peptide' common 5693 2 EGFR-peptide abbreviation 5693 2 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 . GLU . 5693 2 2 . PTR . 5693 2 3 . ILE . 5693 2 4 . ASN . 5693 2 5 . SER . 5693 2 6 . GLN . 5693 2 7 . VAL . 5693 2 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 . GLU 1 1 5693 2 . PTR 2 2 5693 2 . ILE 3 3 5693 2 . ASN 4 4 5693 2 . SER 5 5 5693 2 . GLN 6 6 5693 2 . VAL 7 7 5693 2 stop_ save_ save_Sos-peptide _Entity.Sf_category entity _Entity.Sf_framecode Sos-peptide _Entity.Entry_ID 5693 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'Sos peptide' _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 VPPPVPPRRR _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1170 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2003-08-21 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Sos peptide' common 5693 3 Sos-peptide abbreviation 5693 3 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 . VAL . 5693 3 2 . PRO . 5693 3 3 . PRO . 5693 3 4 . PRO . 5693 3 5 . VAL . 5693 3 6 . PRO . 5693 3 7 . PRO . 5693 3 8 . ARG . 5693 3 9 . ARG . 5693 3 10 . ARG . 5693 3 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 . VAL 1 1 5693 3 . PRO 2 2 5693 3 . PRO 3 3 5693 3 . PRO 4 4 5693 3 . VAL 5 5 5693 3 . PRO 6 6 5693 3 . PRO 7 7 5693 3 . ARG 8 8 5693 3 . ARG 9 9 5693 3 . ARG 10 10 5693 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 5693 _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 $Grb2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . cytoplasm . . . . . . . . 5693 1 2 2 $EGFR-peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'cell membrane' . . . . . . . . 5693 1 3 3 $Sos-peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . cytoplasm . . . . . . . . 5693 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 5693 _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 $Grb2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 DE3 . . . . . . . . . . . plasmid . . pET3a . . . . . . 5693 1 2 2 $EGFR-peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5693 1 3 3 $Sos-peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5693 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 5693 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _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 TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _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 . _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 InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 5693 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 5693 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 5693 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 5693 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 5693 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 5693 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5693 PTR 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 O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 5693 PTR '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5693 PTR 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 C C C C . C . . N 0 . . . 1 no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 5693 PTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 5693 PTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 5693 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 5693 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 5693 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 5693 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 5693 PTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 5693 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 5693 PTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 5693 PTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 5693 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 5693 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 5693 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 5693 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 5693 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 5693 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 5693 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 5693 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 5693 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 5693 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 5693 PTR N N N N . N . . N 0 . . . 1 no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 5693 PTR O O O O . O . . N 0 . . . 1 no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 5693 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 5693 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 5693 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 5693 PTR OH OH OH OH . O . . N 0 . . . 1 no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 5693 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 5693 PTR P P P P . P . . N 0 . . . 1 no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 5693 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 5693 PTR 2 . SING N H no N 2 . 5693 PTR 3 . SING N HN2 no N 3 . 5693 PTR 4 . SING CA C no N 4 . 5693 PTR 5 . SING CA CB no N 5 . 5693 PTR 6 . SING CA HA no N 6 . 5693 PTR 7 . DOUB C O no N 7 . 5693 PTR 8 . SING C OXT no N 8 . 5693 PTR 9 . SING OXT HXT no N 9 . 5693 PTR 10 . SING CB CG no N 10 . 5693 PTR 11 . SING CB HB2 no N 11 . 5693 PTR 12 . SING CB HB3 no N 12 . 5693 PTR 13 . DOUB CG CD1 yes N 13 . 5693 PTR 14 . SING CG CD2 yes N 14 . 5693 PTR 15 . SING CD1 CE1 yes N 15 . 5693 PTR 16 . SING CD1 HD1 no N 16 . 5693 PTR 17 . DOUB CD2 CE2 yes N 17 . 5693 PTR 18 . SING CD2 HD2 no N 18 . 5693 PTR 19 . DOUB CE1 CZ yes N 19 . 5693 PTR 20 . SING CE1 HE1 no N 20 . 5693 PTR 21 . SING CE2 CZ yes N 21 . 5693 PTR 22 . SING CE2 HE2 no N 22 . 5693 PTR 23 . SING CZ OH no N 23 . 5693 PTR 24 . SING OH P no N 24 . 5693 PTR 25 . DOUB P O1P no N 25 . 5693 PTR 26 . SING P O2P no N 26 . 5693 PTR 27 . SING P O3P no N 27 . 5693 PTR 28 . SING O2P HO2P no N 28 . 5693 PTR 29 . SING O3P HO3P no N 29 . 5693 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5693 _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 'growth factor receptor-bound protein 2' '[U-80% 2H; U-98% 13C; U-98% 15N]' . . 1 $Grb2 . . 1.2 . . mM . . . . 5693 1 2 'EGF Receptor phosphorylated peptide' . . . 2 $EGFR-peptide . . 1.44 . . mM . . . . 5693 1 3 'Sos peptide' . . . 3 $Sos-peptide . . 6.0 . . mM . . . . 5693 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5693 _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 7.2 0.05 n/a 5693 1 temperature 298 0.1 K 5693 1 'ionic strength' 0.03 . M 5693 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5693 _Software.ID 1 _Software.Name nmrPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'raw spectral data processing' 5693 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 5693 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5693 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVAplus _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 5693 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVAplus . 600 . . . 5693 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 5693 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5693 1 2 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5693 1 3 HN(CA)CO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5693 1 4 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5693 1 5 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5693 1 6 NH(COCA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5693 1 7 HN(CA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5693 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5693 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $nmrPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5693 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $nmrPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5693 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $nmrPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5693 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $nmrPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5693 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $nmrPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5693 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name NH(COCA)CB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $nmrPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5693 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HN(CA)CB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $nmrPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_label _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_label _Chem_shift_reference.Entry_ID 5693 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5693 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5693 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_label _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 . 5693 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 173.6 0.14 . 1 . . . . . . . . 5693 1 2 . 1 1 1 1 MET CA C 13 55.2 0.14 . 1 . . . . . . . . 5693 1 3 . 1 1 1 1 MET CB C 13 33.5 0.14 . 1 . . . . . . . . 5693 1 4 . 1 1 2 2 GLU H H 1 8.69 0.01 . 1 . . . . . . . . 5693 1 5 . 1 1 2 2 GLU C C 13 174.4 0.14 . 1 . . . . . . . . 5693 1 6 . 1 1 2 2 GLU CA C 13 55.5 0.14 . 1 . . . . . . . . 5693 1 7 . 1 1 2 2 GLU CB C 13 32.0 0.14 . 1 . . . . . . . . 5693 1 8 . 1 1 2 2 GLU N N 15 123.4 0.07 . 1 . . . . . . . . 5693 1 9 . 1 1 3 3 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 5693 1 10 . 1 1 3 3 ALA C C 13 174.4 0.14 . 1 . . . . . . . . 5693 1 11 . 1 1 3 3 ALA CA C 13 50.0 0.14 . 1 . . . . . . . . 5693 1 12 . 1 1 3 3 ALA CB C 13 23.9 0.14 . 1 . . . . . . . . 5693 1 13 . 1 1 3 3 ALA N N 15 123.2 0.07 . 1 . . . . . . . . 5693 1 14 . 1 1 4 4 ILE H H 1 8.74 0.01 . 1 . . . . . . . . 5693 1 15 . 1 1 4 4 ILE C C 13 176.3 0.14 . 1 . . . . . . . . 5693 1 16 . 1 1 4 4 ILE CA C 13 58.4 0.14 . 1 . . . . . . . . 5693 1 17 . 1 1 4 4 ILE CB C 13 39.9 0.14 . 1 . . . . . . . . 5693 1 18 . 1 1 4 4 ILE N N 15 118.6 0.07 . 1 . . . . . . . . 5693 1 19 . 1 1 5 5 ALA H H 1 8.87 0.01 . 1 . . . . . . . . 5693 1 20 . 1 1 5 5 ALA C C 13 179.0 0.14 . 1 . . . . . . . . 5693 1 21 . 1 1 5 5 ALA CA C 13 52.4 0.14 . 1 . . . . . . . . 5693 1 22 . 1 1 5 5 ALA CB C 13 21.1 0.14 . 1 . . . . . . . . 5693 1 23 . 1 1 5 5 ALA N N 15 128.0 0.07 . 1 . . . . . . . . 5693 1 24 . 1 1 6 6 LYS H H 1 9.40 0.01 . 1 . . . . . . . . 5693 1 25 . 1 1 6 6 LYS C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 26 . 1 1 6 6 LYS CA C 13 56.6 0.14 . 1 . . . . . . . . 5693 1 27 . 1 1 6 6 LYS CB C 13 32.7 0.14 . 1 . . . . . . . . 5693 1 28 . 1 1 6 6 LYS N N 15 125.5 0.07 . 1 . . . . . . . . 5693 1 29 . 1 1 7 7 TYR H H 1 7.37 0.01 . 1 . . . . . . . . 5693 1 30 . 1 1 7 7 TYR C C 13 173.4 0.14 . 1 . . . . . . . . 5693 1 31 . 1 1 7 7 TYR CA C 13 53.9 0.14 . 1 . . . . . . . . 5693 1 32 . 1 1 7 7 TYR CB C 13 42.6 0.14 . 1 . . . . . . . . 5693 1 33 . 1 1 7 7 TYR N N 15 112.3 0.07 . 1 . . . . . . . . 5693 1 34 . 1 1 8 8 ASP H H 1 8.42 0.01 . 1 . . . . . . . . 5693 1 35 . 1 1 8 8 ASP C C 13 175.7 0.14 . 1 . . . . . . . . 5693 1 36 . 1 1 8 8 ASP CA C 13 54.3 0.14 . 1 . . . . . . . . 5693 1 37 . 1 1 8 8 ASP CB C 13 41.0 0.14 . 1 . . . . . . . . 5693 1 38 . 1 1 8 8 ASP N N 15 117.6 0.07 . 1 . . . . . . . . 5693 1 39 . 1 1 9 9 PHE H H 1 8.49 0.01 . 1 . . . . . . . . 5693 1 40 . 1 1 9 9 PHE C C 13 172.8 0.14 . 1 . . . . . . . . 5693 1 41 . 1 1 9 9 PHE CA C 13 56.8 0.14 . 1 . . . . . . . . 5693 1 42 . 1 1 9 9 PHE CB C 13 42.0 0.14 . 1 . . . . . . . . 5693 1 43 . 1 1 9 9 PHE N N 15 121.0 0.07 . 1 . . . . . . . . 5693 1 44 . 1 1 10 10 LYS H H 1 7.38 0.01 . 1 . . . . . . . . 5693 1 45 . 1 1 10 10 LYS C C 13 173.3 0.14 . 1 . . . . . . . . 5693 1 46 . 1 1 10 10 LYS CA C 13 53.0 0.14 . 1 . . . . . . . . 5693 1 47 . 1 1 10 10 LYS CB C 13 32.2 0.14 . 1 . . . . . . . . 5693 1 48 . 1 1 10 10 LYS N N 15 128.3 0.07 . 1 . . . . . . . . 5693 1 49 . 1 1 11 11 ALA H H 1 8.18 0.01 . 1 . . . . . . . . 5693 1 50 . 1 1 11 11 ALA C C 13 178.4 0.14 . 1 . . . . . . . . 5693 1 51 . 1 1 11 11 ALA CA C 13 52.8 0.14 . 1 . . . . . . . . 5693 1 52 . 1 1 11 11 ALA CB C 13 20.2 0.14 . 1 . . . . . . . . 5693 1 53 . 1 1 11 11 ALA N N 15 126.2 0.07 . 1 . . . . . . . . 5693 1 54 . 1 1 12 12 THR H H 1 9.05 0.01 . 1 . . . . . . . . 5693 1 55 . 1 1 12 12 THR C C 13 173.5 0.14 . 1 . . . . . . . . 5693 1 56 . 1 1 12 12 THR CA C 13 61.4 0.14 . 1 . . . . . . . . 5693 1 57 . 1 1 12 12 THR CB C 13 69.5 0.14 . 1 . . . . . . . . 5693 1 58 . 1 1 12 12 THR N N 15 113.3 0.07 . 1 . . . . . . . . 5693 1 59 . 1 1 13 13 ALA H H 1 7.52 0.01 . 1 . . . . . . . . 5693 1 60 . 1 1 13 13 ALA C C 13 178.4 0.14 . 1 . . . . . . . . 5693 1 61 . 1 1 13 13 ALA CA C 13 50.3 0.14 . 1 . . . . . . . . 5693 1 62 . 1 1 13 13 ALA CB C 13 21.9 0.14 . 1 . . . . . . . . 5693 1 63 . 1 1 13 13 ALA N N 15 123.1 0.07 . 1 . . . . . . . . 5693 1 64 . 1 1 14 14 ASP H H 1 8.74 0.01 . 1 . . . . . . . . 5693 1 65 . 1 1 14 14 ASP C C 13 175.9 0.14 . 1 . . . . . . . . 5693 1 66 . 1 1 14 14 ASP CA C 13 56.4 0.14 . 1 . . . . . . . . 5693 1 67 . 1 1 14 14 ASP CB C 13 39.9 0.14 . 1 . . . . . . . . 5693 1 68 . 1 1 14 14 ASP N N 15 118.6 0.07 . 1 . . . . . . . . 5693 1 69 . 1 1 15 15 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 5693 1 70 . 1 1 15 15 ASP C C 13 176.2 0.14 . 1 . . . . . . . . 5693 1 71 . 1 1 15 15 ASP CA C 13 52.3 0.14 . 1 . . . . . . . . 5693 1 72 . 1 1 15 15 ASP CB C 13 39.0 0.14 . 1 . . . . . . . . 5693 1 73 . 1 1 15 15 ASP N N 15 114.9 0.07 . 1 . . . . . . . . 5693 1 74 . 1 1 16 16 GLU H H 1 7.59 0.01 . 1 . . . . . . . . 5693 1 75 . 1 1 16 16 GLU C C 13 175.1 0.14 . 1 . . . . . . . . 5693 1 76 . 1 1 16 16 GLU CA C 13 54.7 0.14 . 1 . . . . . . . . 5693 1 77 . 1 1 16 16 GLU CB C 13 31.8 0.14 . 1 . . . . . . . . 5693 1 78 . 1 1 16 16 GLU N N 15 119.6 0.07 . 1 . . . . . . . . 5693 1 79 . 1 1 17 17 LEU H H 1 8.29 0.01 . 1 . . . . . . . . 5693 1 80 . 1 1 17 17 LEU C C 13 174.4 0.14 . 1 . . . . . . . . 5693 1 81 . 1 1 17 17 LEU CA C 13 53.2 0.14 . 1 . . . . . . . . 5693 1 82 . 1 1 17 17 LEU CB C 13 44.3 0.14 . 1 . . . . . . . . 5693 1 83 . 1 1 17 17 LEU N N 15 124.2 0.07 . 1 . . . . . . . . 5693 1 84 . 1 1 18 18 SER H H 1 7.88 0.01 . 1 . . . . . . . . 5693 1 85 . 1 1 18 18 SER C C 13 173.9 0.14 . 1 . . . . . . . . 5693 1 86 . 1 1 18 18 SER CA C 13 58.5 0.14 . 1 . . . . . . . . 5693 1 87 . 1 1 18 18 SER CB C 13 64.0 0.14 . 1 . . . . . . . . 5693 1 88 . 1 1 18 18 SER N N 15 117.4 0.07 . 1 . . . . . . . . 5693 1 89 . 1 1 19 19 PHE H H 1 8.74 0.01 . 1 . . . . . . . . 5693 1 90 . 1 1 19 19 PHE C C 13 173.8 0.14 . 1 . . . . . . . . 5693 1 91 . 1 1 19 19 PHE CA C 13 56.4 0.14 . 1 . . . . . . . . 5693 1 92 . 1 1 19 19 PHE CB C 13 39.6 0.14 . 1 . . . . . . . . 5693 1 93 . 1 1 19 19 PHE N N 15 115.5 0.07 . 1 . . . . . . . . 5693 1 94 . 1 1 20 20 LYS H H 1 9.69 0.01 . 1 . . . . . . . . 5693 1 95 . 1 1 20 20 LYS C C 13 175.8 0.14 . 1 . . . . . . . . 5693 1 96 . 1 1 20 20 LYS CA C 13 53.2 0.14 . 1 . . . . . . . . 5693 1 97 . 1 1 20 20 LYS CB C 13 34.6 0.14 . 1 . . . . . . . . 5693 1 98 . 1 1 20 20 LYS N N 15 121.1 0.07 . 1 . . . . . . . . 5693 1 99 . 1 1 21 21 ARG H H 1 9.18 0.01 . 1 . . . . . . . . 5693 1 100 . 1 1 21 21 ARG C C 13 177.0 0.14 . 1 . . . . . . . . 5693 1 101 . 1 1 21 21 ARG CA C 13 58.0 0.14 . 1 . . . . . . . . 5693 1 102 . 1 1 21 21 ARG CB C 13 29.2 0.14 . 1 . . . . . . . . 5693 1 103 . 1 1 21 21 ARG N N 15 120.5 0.07 . 1 . . . . . . . . 5693 1 104 . 1 1 22 22 GLY H H 1 8.95 0.01 . 1 . . . . . . . . 5693 1 105 . 1 1 22 22 GLY C C 13 174.0 0.14 . 1 . . . . . . . . 5693 1 106 . 1 1 22 22 GLY CA C 13 44.5 0.14 . 1 . . . . . . . . 5693 1 107 . 1 1 22 22 GLY N N 15 115.0 0.07 . 1 . . . . . . . . 5693 1 108 . 1 1 23 23 ASP H H 1 8.56 0.01 . 1 . . . . . . . . 5693 1 109 . 1 1 23 23 ASP C C 13 174.8 0.14 . 1 . . . . . . . . 5693 1 110 . 1 1 23 23 ASP CA C 13 55.6 0.14 . 1 . . . . . . . . 5693 1 111 . 1 1 23 23 ASP CB C 13 41.0 0.14 . 1 . . . . . . . . 5693 1 112 . 1 1 23 23 ASP N N 15 121.8 0.07 . 1 . . . . . . . . 5693 1 113 . 1 1 24 24 ILE H H 1 8.21 0.01 . 1 . . . . . . . . 5693 1 114 . 1 1 24 24 ILE C C 13 175.7 0.14 . 1 . . . . . . . . 5693 1 115 . 1 1 24 24 ILE CA C 13 59.3 0.14 . 1 . . . . . . . . 5693 1 116 . 1 1 24 24 ILE CB C 13 36.6 0.14 . 1 . . . . . . . . 5693 1 117 . 1 1 24 24 ILE N N 15 119.4 0.07 . 1 . . . . . . . . 5693 1 118 . 1 1 25 25 LEU H H 1 9.03 0.01 . 1 . . . . . . . . 5693 1 119 . 1 1 25 25 LEU C C 13 175.3 0.14 . 1 . . . . . . . . 5693 1 120 . 1 1 25 25 LEU CA C 13 53.1 0.14 . 1 . . . . . . . . 5693 1 121 . 1 1 25 25 LEU CB C 13 43.6 0.14 . 1 . . . . . . . . 5693 1 122 . 1 1 25 25 LEU N N 15 127.7 0.07 . 1 . . . . . . . . 5693 1 123 . 1 1 26 26 LYS H H 1 8.19 0.01 . 1 . . . . . . . . 5693 1 124 . 1 1 26 26 LYS C C 13 175.8 0.14 . 1 . . . . . . . . 5693 1 125 . 1 1 26 26 LYS CA C 13 55.0 0.14 . 1 . . . . . . . . 5693 1 126 . 1 1 26 26 LYS CB C 13 32.2 0.14 . 1 . . . . . . . . 5693 1 127 . 1 1 26 26 LYS N N 15 121.3 0.07 . 1 . . . . . . . . 5693 1 128 . 1 1 27 27 VAL H H 1 8.61 0.01 . 1 . . . . . . . . 5693 1 129 . 1 1 27 27 VAL C C 13 175.8 0.14 . 1 . . . . . . . . 5693 1 130 . 1 1 27 27 VAL CA C 13 62.7 0.14 . 1 . . . . . . . . 5693 1 131 . 1 1 27 27 VAL CB C 13 31.7 0.14 . 1 . . . . . . . . 5693 1 132 . 1 1 27 27 VAL N N 15 125.1 0.07 . 1 . . . . . . . . 5693 1 133 . 1 1 28 28 LEU H H 1 8.93 0.01 . 1 . . . . . . . . 5693 1 134 . 1 1 28 28 LEU C C 13 177.1 0.14 . 1 . . . . . . . . 5693 1 135 . 1 1 28 28 LEU CA C 13 54.6 0.14 . 1 . . . . . . . . 5693 1 136 . 1 1 28 28 LEU CB C 13 41.5 0.14 . 1 . . . . . . . . 5693 1 137 . 1 1 28 28 LEU N N 15 127.9 0.07 . 1 . . . . . . . . 5693 1 138 . 1 1 29 29 ASN H H 1 8.18 0.01 . 1 . . . . . . . . 5693 1 139 . 1 1 29 29 ASN C C 13 174.3 0.14 . 1 . . . . . . . . 5693 1 140 . 1 1 29 29 ASN CA C 13 53.1 0.14 . 1 . . . . . . . . 5693 1 141 . 1 1 29 29 ASN CB C 13 38.8 0.14 . 1 . . . . . . . . 5693 1 142 . 1 1 29 29 ASN N N 15 117.1 0.07 . 1 . . . . . . . . 5693 1 143 . 1 1 30 30 GLU C C 13 175.8 0.14 . 1 . . . . . . . . 5693 1 144 . 1 1 30 30 GLU CA C 13 55.9 0.14 . 1 . . . . . . . . 5693 1 145 . 1 1 30 30 GLU CB C 13 30.6 0.14 . 1 . . . . . . . . 5693 1 146 . 1 1 31 31 GLU H H 1 8.51 0.01 . 1 . . . . . . . . 5693 1 147 . 1 1 31 31 GLU C C 13 176.4 0.14 . 1 . . . . . . . . 5693 1 148 . 1 1 31 31 GLU CA C 13 56.2 0.14 . 1 . . . . . . . . 5693 1 149 . 1 1 31 31 GLU CB C 13 29.7 0.14 . 1 . . . . . . . . 5693 1 150 . 1 1 31 31 GLU N N 15 121.8 0.07 . 1 . . . . . . . . 5693 1 151 . 1 1 32 32 SER H H 1 8.46 0.01 . 1 . . . . . . . . 5693 1 152 . 1 1 32 32 SER C C 13 174.2 0.14 . 1 . . . . . . . . 5693 1 153 . 1 1 32 32 SER CA C 13 59.0 0.14 . 1 . . . . . . . . 5693 1 154 . 1 1 32 32 SER CB C 13 64.0 0.14 . 1 . . . . . . . . 5693 1 155 . 1 1 32 32 SER N N 15 116.2 0.07 . 1 . . . . . . . . 5693 1 156 . 1 1 33 33 ASP H H 1 8.40 0.01 . 1 . . . . . . . . 5693 1 157 . 1 1 33 33 ASP C C 13 175.9 0.14 . 1 . . . . . . . . 5693 1 158 . 1 1 33 33 ASP CA C 13 53.7 0.14 . 1 . . . . . . . . 5693 1 159 . 1 1 33 33 ASP CB C 13 41.8 0.14 . 1 . . . . . . . . 5693 1 160 . 1 1 33 33 ASP N N 15 121.0 0.07 . 1 . . . . . . . . 5693 1 161 . 1 1 34 34 GLN H H 1 8.43 0.01 . 1 . . . . . . . . 5693 1 162 . 1 1 34 34 GLN C C 13 176.2 0.14 . 1 . . . . . . . . 5693 1 163 . 1 1 34 34 GLN CA C 13 56.8 0.14 . 1 . . . . . . . . 5693 1 164 . 1 1 34 34 GLN CB C 13 28.8 0.14 . 1 . . . . . . . . 5693 1 165 . 1 1 34 34 GLN N N 15 119.2 0.07 . 1 . . . . . . . . 5693 1 166 . 1 1 35 35 ASN H H 1 9.08 0.01 . 1 . . . . . . . . 5693 1 167 . 1 1 35 35 ASN C C 13 173.6 0.14 . 1 . . . . . . . . 5693 1 168 . 1 1 35 35 ASN CA C 13 53.8 0.14 . 1 . . . . . . . . 5693 1 169 . 1 1 35 35 ASN CB C 13 39.8 0.14 . 1 . . . . . . . . 5693 1 170 . 1 1 35 35 ASN N N 15 114.7 0.07 . 1 . . . . . . . . 5693 1 171 . 1 1 36 36 TRP H H 1 7.91 0.01 . 1 . . . . . . . . 5693 1 172 . 1 1 36 36 TRP C C 13 175.2 0.14 . 1 . . . . . . . . 5693 1 173 . 1 1 36 36 TRP CA C 13 56.3 0.14 . 1 . . . . . . . . 5693 1 174 . 1 1 36 36 TRP CB C 13 31.6 0.14 . 1 . . . . . . . . 5693 1 175 . 1 1 36 36 TRP N N 15 119.5 0.07 . 1 . . . . . . . . 5693 1 176 . 1 1 37 37 TYR H H 1 9.23 0.01 . 1 . . . . . . . . 5693 1 177 . 1 1 37 37 TYR C C 13 176.1 0.14 . 1 . . . . . . . . 5693 1 178 . 1 1 37 37 TYR CA C 13 54.6 0.14 . 1 . . . . . . . . 5693 1 179 . 1 1 37 37 TYR CB C 13 41.2 0.14 . 1 . . . . . . . . 5693 1 180 . 1 1 37 37 TYR N N 15 118.8 0.07 . 1 . . . . . . . . 5693 1 181 . 1 1 38 38 LYS H H 1 9.28 0.01 . 1 . . . . . . . . 5693 1 182 . 1 1 38 38 LYS C C 13 174.8 0.14 . 1 . . . . . . . . 5693 1 183 . 1 1 38 38 LYS CA C 13 55.9 0.14 . 1 . . . . . . . . 5693 1 184 . 1 1 38 38 LYS CB C 13 32.2 0.14 . 1 . . . . . . . . 5693 1 185 . 1 1 38 38 LYS N N 15 122.3 0.07 . 1 . . . . . . . . 5693 1 186 . 1 1 39 39 ALA H H 1 9.17 0.01 . 1 . . . . . . . . 5693 1 187 . 1 1 39 39 ALA C C 13 174.0 0.14 . 1 . . . . . . . . 5693 1 188 . 1 1 39 39 ALA CA C 13 50.2 0.14 . 1 . . . . . . . . 5693 1 189 . 1 1 39 39 ALA CB C 13 25.0 0.14 . 1 . . . . . . . . 5693 1 190 . 1 1 39 39 ALA N N 15 128.9 0.07 . 1 . . . . . . . . 5693 1 191 . 1 1 40 40 GLU H H 1 8.81 0.01 . 1 . . . . . . . . 5693 1 192 . 1 1 40 40 GLU C C 13 175.2 0.14 . 1 . . . . . . . . 5693 1 193 . 1 1 40 40 GLU CA C 13 53.9 0.14 . 1 . . . . . . . . 5693 1 194 . 1 1 40 40 GLU CB C 13 33.5 0.14 . 1 . . . . . . . . 5693 1 195 . 1 1 40 40 GLU N N 15 116.6 0.07 . 1 . . . . . . . . 5693 1 196 . 1 1 41 41 LEU H H 1 8.93 0.01 . 1 . . . . . . . . 5693 1 197 . 1 1 41 41 LEU C C 13 175.9 0.14 . 1 . . . . . . . . 5693 1 198 . 1 1 41 41 LEU CA C 13 54.9 0.14 . 1 . . . . . . . . 5693 1 199 . 1 1 41 41 LEU CB C 13 44.9 0.14 . 1 . . . . . . . . 5693 1 200 . 1 1 41 41 LEU N N 15 124.9 0.07 . 1 . . . . . . . . 5693 1 201 . 1 1 42 42 ASN H H 1 9.60 0.01 . 1 . . . . . . . . 5693 1 202 . 1 1 42 42 ASN C C 13 175.8 0.14 . 1 . . . . . . . . 5693 1 203 . 1 1 42 42 ASN CA C 13 55.0 0.14 . 1 . . . . . . . . 5693 1 204 . 1 1 42 42 ASN CB C 13 39.4 0.14 . 1 . . . . . . . . 5693 1 205 . 1 1 42 42 ASN N N 15 128.8 0.07 . 1 . . . . . . . . 5693 1 206 . 1 1 43 43 GLY H H 1 9.00 0.01 . 1 . . . . . . . . 5693 1 207 . 1 1 43 43 GLY C C 13 173.7 0.14 . 1 . . . . . . . . 5693 1 208 . 1 1 43 43 GLY CA C 13 45.2 0.14 . 1 . . . . . . . . 5693 1 209 . 1 1 43 43 GLY N N 15 104.1 0.07 . 1 . . . . . . . . 5693 1 210 . 1 1 44 44 LYS H H 1 7.84 0.01 . 1 . . . . . . . . 5693 1 211 . 1 1 44 44 LYS C C 13 173.8 0.14 . 1 . . . . . . . . 5693 1 212 . 1 1 44 44 LYS CA C 13 54.3 0.14 . 1 . . . . . . . . 5693 1 213 . 1 1 44 44 LYS CB C 13 34.1 0.14 . 1 . . . . . . . . 5693 1 214 . 1 1 44 44 LYS N N 15 121.6 0.07 . 1 . . . . . . . . 5693 1 215 . 1 1 45 45 ASP H H 1 8.34 0.01 . 1 . . . . . . . . 5693 1 216 . 1 1 45 45 ASP C C 13 175.9 0.14 . 1 . . . . . . . . 5693 1 217 . 1 1 45 45 ASP CA C 13 51.6 0.14 . 1 . . . . . . . . 5693 1 218 . 1 1 45 45 ASP CB C 13 43.9 0.14 . 1 . . . . . . . . 5693 1 219 . 1 1 45 45 ASP N N 15 118.6 0.07 . 1 . . . . . . . . 5693 1 220 . 1 1 46 46 GLY H H 1 8.64 0.01 . 1 . . . . . . . . 5693 1 221 . 1 1 46 46 GLY C C 13 171.3 0.14 . 1 . . . . . . . . 5693 1 222 . 1 1 46 46 GLY CA C 13 44.8 0.14 . 1 . . . . . . . . 5693 1 223 . 1 1 46 46 GLY N N 15 103.9 0.07 . 1 . . . . . . . . 5693 1 224 . 1 1 47 47 PHE H H 1 9.42 0.01 . 1 . . . . . . . . 5693 1 225 . 1 1 47 47 PHE C C 13 176.9 0.14 . 1 . . . . . . . . 5693 1 226 . 1 1 47 47 PHE CA C 13 58.7 0.14 . 1 . . . . . . . . 5693 1 227 . 1 1 47 47 PHE CB C 13 40.5 0.14 . 1 . . . . . . . . 5693 1 228 . 1 1 47 47 PHE N N 15 118.9 0.07 . 1 . . . . . . . . 5693 1 229 . 1 1 48 48 ILE H H 1 9.78 0.01 . 1 . . . . . . . . 5693 1 230 . 1 1 48 48 ILE C C 13 172.6 0.14 . 1 . . . . . . . . 5693 1 231 . 1 1 48 48 ILE CA C 13 57.0 0.14 . 1 . . . . . . . . 5693 1 232 . 1 1 48 48 ILE CB C 13 40.1 0.14 . 1 . . . . . . . . 5693 1 233 . 1 1 48 48 ILE N N 15 113.2 0.07 . 1 . . . . . . . . 5693 1 234 . 1 1 49 49 PRO C C 13 178.6 0.14 . 1 . . . . . . . . 5693 1 235 . 1 1 49 49 PRO CA C 13 60.9 0.14 . 1 . . . . . . . . 5693 1 236 . 1 1 49 49 PRO CB C 13 29.5 0.14 . 1 . . . . . . . . 5693 1 237 . 1 1 50 50 LYS H H 1 8.13 0.01 . 1 . . . . . . . . 5693 1 238 . 1 1 50 50 LYS C C 13 176.5 0.14 . 1 . . . . . . . . 5693 1 239 . 1 1 50 50 LYS CA C 13 58.8 0.14 . 1 . . . . . . . . 5693 1 240 . 1 1 50 50 LYS CB C 13 32.0 0.14 . 1 . . . . . . . . 5693 1 241 . 1 1 50 50 LYS N N 15 121.7 0.07 . 1 . . . . . . . . 5693 1 242 . 1 1 51 51 ASN H H 1 8.49 0.01 . 1 . . . . . . . . 5693 1 243 . 1 1 51 51 ASN C C 13 175.3 0.14 . 1 . . . . . . . . 5693 1 244 . 1 1 51 51 ASN CA C 13 53.3 0.14 . 1 . . . . . . . . 5693 1 245 . 1 1 51 51 ASN CB C 13 35.0 0.14 . 1 . . . . . . . . 5693 1 246 . 1 1 51 51 ASN N N 15 111.4 0.07 . 1 . . . . . . . . 5693 1 247 . 1 1 52 52 TYR H H 1 7.78 0.01 . 1 . . . . . . . . 5693 1 248 . 1 1 52 52 TYR C C 13 175.1 0.14 . 1 . . . . . . . . 5693 1 249 . 1 1 52 52 TYR CA C 13 58.4 0.14 . 1 . . . . . . . . 5693 1 250 . 1 1 52 52 TYR CB C 13 39.2 0.14 . 1 . . . . . . . . 5693 1 251 . 1 1 52 52 TYR N N 15 119.3 0.07 . 1 . . . . . . . . 5693 1 252 . 1 1 53 53 ILE H H 1 7.38 0.01 . 1 . . . . . . . . 5693 1 253 . 1 1 53 53 ILE C C 13 173.8 0.14 . 1 . . . . . . . . 5693 1 254 . 1 1 53 53 ILE CA C 13 58.3 0.14 . 1 . . . . . . . . 5693 1 255 . 1 1 53 53 ILE CB C 13 41.1 0.14 . 1 . . . . . . . . 5693 1 256 . 1 1 53 53 ILE N N 15 111.0 0.07 . 1 . . . . . . . . 5693 1 257 . 1 1 54 54 GLU H H 1 8.82 0.01 . 1 . . . . . . . . 5693 1 258 . 1 1 54 54 GLU C C 13 175.6 0.14 . 1 . . . . . . . . 5693 1 259 . 1 1 54 54 GLU CA C 13 54.1 0.14 . 1 . . . . . . . . 5693 1 260 . 1 1 54 54 GLU CB C 13 32.0 0.14 . 1 . . . . . . . . 5693 1 261 . 1 1 54 54 GLU N N 15 120.2 0.07 . 1 . . . . . . . . 5693 1 262 . 1 1 55 55 MET H H 1 8.93 0.01 . 1 . . . . . . . . 5693 1 263 . 1 1 55 55 MET C C 13 176.4 0.14 . 1 . . . . . . . . 5693 1 264 . 1 1 55 55 MET CA C 13 54.9 0.14 . 1 . . . . . . . . 5693 1 265 . 1 1 55 55 MET CB C 13 31.6 0.14 . 1 . . . . . . . . 5693 1 266 . 1 1 55 55 MET N N 15 124.9 0.07 . 1 . . . . . . . . 5693 1 267 . 1 1 56 56 LYS H H 1 8.61 0.01 . 1 . . . . . . . . 5693 1 268 . 1 1 56 56 LYS C C 13 174.1 0.14 . 1 . . . . . . . . 5693 1 269 . 1 1 56 56 LYS N N 15 124.4 0.07 . 1 . . . . . . . . 5693 1 270 . 1 1 61 61 PHE C C 13 174.9 0.14 . 1 . . . . . . . . 5693 1 271 . 1 1 61 61 PHE CA C 13 57.7 0.14 . 1 . . . . . . . . 5693 1 272 . 1 1 61 61 PHE CB C 13 37.2 0.14 . 1 . . . . . . . . 5693 1 273 . 1 1 62 62 PHE H H 1 8.78 0.01 . 1 . . . . . . . . 5693 1 274 . 1 1 62 62 PHE C C 13 175.2 0.14 . 1 . . . . . . . . 5693 1 275 . 1 1 62 62 PHE CA C 13 57.2 0.14 . 1 . . . . . . . . 5693 1 276 . 1 1 62 62 PHE CB C 13 39.9 0.14 . 1 . . . . . . . . 5693 1 277 . 1 1 62 62 PHE N N 15 126.9 0.07 . 1 . . . . . . . . 5693 1 278 . 1 1 63 63 GLY H H 1 5.51 0.01 . 1 . . . . . . . . 5693 1 279 . 1 1 63 63 GLY C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 280 . 1 1 63 63 GLY CA C 13 46.9 0.14 . 1 . . . . . . . . 5693 1 281 . 1 1 63 63 GLY N N 15 103.5 0.07 . 1 . . . . . . . . 5693 1 282 . 1 1 64 64 LYS H H 1 8.81 0.01 . 1 . . . . . . . . 5693 1 283 . 1 1 64 64 LYS C C 13 175.4 0.14 . 1 . . . . . . . . 5693 1 284 . 1 1 64 64 LYS CA C 13 55.9 0.14 . 1 . . . . . . . . 5693 1 285 . 1 1 64 64 LYS CB C 13 30.4 0.14 . 1 . . . . . . . . 5693 1 286 . 1 1 64 64 LYS N N 15 127.4 0.07 . 1 . . . . . . . . 5693 1 287 . 1 1 65 65 ILE H H 1 7.42 0.01 . 1 . . . . . . . . 5693 1 288 . 1 1 65 65 ILE C C 13 173.1 0.14 . 1 . . . . . . . . 5693 1 289 . 1 1 65 65 ILE CA C 13 57.2 0.14 . 1 . . . . . . . . 5693 1 290 . 1 1 65 65 ILE CB C 13 39.0 0.14 . 1 . . . . . . . . 5693 1 291 . 1 1 65 65 ILE N N 15 121.5 0.07 . 1 . . . . . . . . 5693 1 292 . 1 1 66 66 PRO C C 13 176.9 0.14 . 1 . . . . . . . . 5693 1 293 . 1 1 66 66 PRO CA C 13 62.1 0.14 . 1 . . . . . . . . 5693 1 294 . 1 1 66 66 PRO CB C 13 32.8 0.14 . 1 . . . . . . . . 5693 1 295 . 1 1 67 67 ARG H H 1 9.13 0.01 . 1 . . . . . . . . 5693 1 296 . 1 1 67 67 ARG C C 13 178.4 0.14 . 1 . . . . . . . . 5693 1 297 . 1 1 67 67 ARG CA C 13 60.3 0.14 . 1 . . . . . . . . 5693 1 298 . 1 1 67 67 ARG CB C 13 30.0 0.14 . 1 . . . . . . . . 5693 1 299 . 1 1 67 67 ARG N N 15 125.7 0.07 . 1 . . . . . . . . 5693 1 300 . 1 1 68 68 ALA H H 1 9.28 0.01 . 1 . . . . . . . . 5693 1 301 . 1 1 68 68 ALA C C 13 180.9 0.14 . 1 . . . . . . . . 5693 1 302 . 1 1 68 68 ALA CA C 13 54.6 0.14 . 1 . . . . . . . . 5693 1 303 . 1 1 68 68 ALA CB C 13 17.7 0.14 . 1 . . . . . . . . 5693 1 304 . 1 1 68 68 ALA N N 15 117.8 0.07 . 1 . . . . . . . . 5693 1 305 . 1 1 69 69 LYS H H 1 6.96 0.01 . 1 . . . . . . . . 5693 1 306 . 1 1 69 69 LYS C C 13 178.6 0.14 . 1 . . . . . . . . 5693 1 307 . 1 1 69 69 LYS CA C 13 56.8 0.14 . 1 . . . . . . . . 5693 1 308 . 1 1 69 69 LYS CB C 13 30.6 0.14 . 1 . . . . . . . . 5693 1 309 . 1 1 69 69 LYS N N 15 117.3 0.07 . 1 . . . . . . . . 5693 1 310 . 1 1 70 70 ALA H H 1 8.13 0.01 . 1 . . . . . . . . 5693 1 311 . 1 1 70 70 ALA C C 13 179.2 0.14 . 1 . . . . . . . . 5693 1 312 . 1 1 70 70 ALA CA C 13 54.6 0.14 . 1 . . . . . . . . 5693 1 313 . 1 1 70 70 ALA CB C 13 17.5 0.14 . 1 . . . . . . . . 5693 1 314 . 1 1 70 70 ALA N N 15 122.1 0.07 . 1 . . . . . . . . 5693 1 315 . 1 1 71 71 GLU H H 1 8.30 0.01 . 1 . . . . . . . . 5693 1 316 . 1 1 71 71 GLU C C 13 178.5 0.14 . 1 . . . . . . . . 5693 1 317 . 1 1 71 71 GLU CA C 13 59.7 0.14 . 1 . . . . . . . . 5693 1 318 . 1 1 71 71 GLU CB C 13 27.9 0.14 . 1 . . . . . . . . 5693 1 319 . 1 1 71 71 GLU N N 15 115.0 0.07 . 1 . . . . . . . . 5693 1 320 . 1 1 72 72 GLU H H 1 7.92 0.01 . 1 . . . . . . . . 5693 1 321 . 1 1 72 72 GLU C C 13 179.2 0.14 . 1 . . . . . . . . 5693 1 322 . 1 1 72 72 GLU CA C 13 59.2 0.14 . 1 . . . . . . . . 5693 1 323 . 1 1 72 72 GLU CB C 13 29.1 0.14 . 1 . . . . . . . . 5693 1 324 . 1 1 72 72 GLU N N 15 120.7 0.07 . 1 . . . . . . . . 5693 1 325 . 1 1 73 73 MET H H 1 8.17 0.01 . 1 . . . . . . . . 5693 1 326 . 1 1 73 73 MET C C 13 179.8 0.14 . 1 . . . . . . . . 5693 1 327 . 1 1 73 73 MET CA C 13 58.6 0.14 . 1 . . . . . . . . 5693 1 328 . 1 1 73 73 MET CB C 13 32.9 0.14 . 1 . . . . . . . . 5693 1 329 . 1 1 73 73 MET N N 15 116.7 0.07 . 1 . . . . . . . . 5693 1 330 . 1 1 74 74 LEU H H 1 8.31 0.01 . 1 . . . . . . . . 5693 1 331 . 1 1 74 74 LEU C C 13 179.1 0.14 . 1 . . . . . . . . 5693 1 332 . 1 1 74 74 LEU CA C 13 56.9 0.14 . 1 . . . . . . . . 5693 1 333 . 1 1 74 74 LEU CB C 13 41.1 0.14 . 1 . . . . . . . . 5693 1 334 . 1 1 74 74 LEU N N 15 117.7 0.07 . 1 . . . . . . . . 5693 1 335 . 1 1 75 75 SER H H 1 8.33 0.01 . 1 . . . . . . . . 5693 1 336 . 1 1 75 75 SER C C 13 175.3 0.14 . 1 . . . . . . . . 5693 1 337 . 1 1 75 75 SER CA C 13 61.1 0.14 . 1 . . . . . . . . 5693 1 338 . 1 1 75 75 SER CB C 13 62.6 0.14 . 1 . . . . . . . . 5693 1 339 . 1 1 75 75 SER N N 15 114.0 0.07 . 1 . . . . . . . . 5693 1 340 . 1 1 76 76 LYS H H 1 6.88 0.01 . 1 . . . . . . . . 5693 1 341 . 1 1 76 76 LYS C C 13 177.6 0.14 . 1 . . . . . . . . 5693 1 342 . 1 1 76 76 LYS CA C 13 55.6 0.14 . 1 . . . . . . . . 5693 1 343 . 1 1 76 76 LYS CB C 13 32.2 0.14 . 1 . . . . . . . . 5693 1 344 . 1 1 76 76 LYS N N 15 117.0 0.07 . 1 . . . . . . . . 5693 1 345 . 1 1 77 77 GLN H H 1 7.43 0.01 . 1 . . . . . . . . 5693 1 346 . 1 1 77 77 GLN C C 13 175.9 0.14 . 1 . . . . . . . . 5693 1 347 . 1 1 77 77 GLN CA C 13 54.5 0.14 . 1 . . . . . . . . 5693 1 348 . 1 1 77 77 GLN CB C 13 28.0 0.14 . 1 . . . . . . . . 5693 1 349 . 1 1 77 77 GLN N N 15 117.7 0.07 . 1 . . . . . . . . 5693 1 350 . 1 1 78 78 ARG H H 1 8.74 0.01 . 1 . . . . . . . . 5693 1 351 . 1 1 78 78 ARG C C 13 177.0 0.14 . 1 . . . . . . . . 5693 1 352 . 1 1 78 78 ARG CA C 13 56.6 0.14 . 1 . . . . . . . . 5693 1 353 . 1 1 78 78 ARG CB C 13 30.1 0.14 . 1 . . . . . . . . 5693 1 354 . 1 1 78 78 ARG N N 15 118.1 0.07 . 1 . . . . . . . . 5693 1 355 . 1 1 79 79 HIS H H 1 7.83 0.01 . 1 . . . . . . . . 5693 1 356 . 1 1 79 79 HIS C C 13 174.4 0.14 . 1 . . . . . . . . 5693 1 357 . 1 1 79 79 HIS CA C 13 54.7 0.14 . 1 . . . . . . . . 5693 1 358 . 1 1 79 79 HIS CB C 13 31.7 0.14 . 1 . . . . . . . . 5693 1 359 . 1 1 79 79 HIS N N 15 116.5 0.07 . 1 . . . . . . . . 5693 1 360 . 1 1 80 80 ASP H H 1 8.68 0.01 . 1 . . . . . . . . 5693 1 361 . 1 1 80 80 ASP C C 13 177.8 0.14 . 1 . . . . . . . . 5693 1 362 . 1 1 80 80 ASP CA C 13 55.4 0.14 . 1 . . . . . . . . 5693 1 363 . 1 1 80 80 ASP CB C 13 40.4 0.14 . 1 . . . . . . . . 5693 1 364 . 1 1 80 80 ASP N N 15 122.4 0.07 . 1 . . . . . . . . 5693 1 365 . 1 1 81 81 GLY H H 1 9.54 0.01 . 1 . . . . . . . . 5693 1 366 . 1 1 81 81 GLY C C 13 174.6 0.14 . 1 . . . . . . . . 5693 1 367 . 1 1 81 81 GLY CA C 13 45.0 0.14 . 1 . . . . . . . . 5693 1 368 . 1 1 81 81 GLY N N 15 111.3 0.07 . 1 . . . . . . . . 5693 1 369 . 1 1 82 82 ALA H H 1 7.59 0.01 . 1 . . . . . . . . 5693 1 370 . 1 1 82 82 ALA C C 13 177.5 0.14 . 1 . . . . . . . . 5693 1 371 . 1 1 82 82 ALA CA C 13 52.8 0.14 . 1 . . . . . . . . 5693 1 372 . 1 1 82 82 ALA CB C 13 17.7 0.14 . 1 . . . . . . . . 5693 1 373 . 1 1 82 82 ALA N N 15 124.5 0.07 . 1 . . . . . . . . 5693 1 374 . 1 1 83 83 PHE H H 1 7.43 0.01 . 1 . . . . . . . . 5693 1 375 . 1 1 83 83 PHE C C 13 171.4 0.14 . 1 . . . . . . . . 5693 1 376 . 1 1 83 83 PHE CA C 13 55.2 0.14 . 1 . . . . . . . . 5693 1 377 . 1 1 83 83 PHE CB C 13 43.6 0.14 . 1 . . . . . . . . 5693 1 378 . 1 1 83 83 PHE N N 15 118.3 0.07 . 1 . . . . . . . . 5693 1 379 . 1 1 84 84 LEU H H 1 8.87 0.01 . 1 . . . . . . . . 5693 1 380 . 1 1 84 84 LEU C C 13 175.6 0.14 . 1 . . . . . . . . 5693 1 381 . 1 1 84 84 LEU CA C 13 54.1 0.14 . 1 . . . . . . . . 5693 1 382 . 1 1 84 84 LEU CB C 13 44.6 0.14 . 1 . . . . . . . . 5693 1 383 . 1 1 84 84 LEU N N 15 111.7 0.07 . 1 . . . . . . . . 5693 1 384 . 1 1 85 85 ILE H H 1 9.44 0.01 . 1 . . . . . . . . 5693 1 385 . 1 1 85 85 ILE C C 13 173.1 0.14 . 1 . . . . . . . . 5693 1 386 . 1 1 85 85 ILE CA C 13 59.6 0.14 . 1 . . . . . . . . 5693 1 387 . 1 1 85 85 ILE CB C 13 38.5 0.14 . 1 . . . . . . . . 5693 1 388 . 1 1 85 85 ILE N N 15 119.4 0.07 . 1 . . . . . . . . 5693 1 389 . 1 1 86 86 ARG H H 1 9.31 0.01 . 1 . . . . . . . . 5693 1 390 . 1 1 86 86 ARG C C 13 174.9 0.14 . 1 . . . . . . . . 5693 1 391 . 1 1 86 86 ARG CA C 13 51.6 0.14 . 1 . . . . . . . . 5693 1 392 . 1 1 86 86 ARG CB C 13 33.2 0.14 . 1 . . . . . . . . 5693 1 393 . 1 1 86 86 ARG N N 15 122.9 0.07 . 1 . . . . . . . . 5693 1 394 . 1 1 87 87 GLU H H 1 8.64 0.01 . 1 . . . . . . . . 5693 1 395 . 1 1 87 87 GLU C C 13 176.2 0.14 . 1 . . . . . . . . 5693 1 396 . 1 1 87 87 GLU CA C 13 56.2 0.14 . 1 . . . . . . . . 5693 1 397 . 1 1 87 87 GLU CB C 13 29.5 0.14 . 1 . . . . . . . . 5693 1 398 . 1 1 87 87 GLU N N 15 122.7 0.07 . 1 . . . . . . . . 5693 1 399 . 1 1 88 88 SER H H 1 8.67 0.01 . 1 . . . . . . . . 5693 1 400 . 1 1 88 88 SER C C 13 175.5 0.14 . 1 . . . . . . . . 5693 1 401 . 1 1 88 88 SER CA C 13 57.8 0.14 . 1 . . . . . . . . 5693 1 402 . 1 1 88 88 SER CB C 13 62.9 0.14 . 1 . . . . . . . . 5693 1 403 . 1 1 88 88 SER N N 15 120.5 0.07 . 1 . . . . . . . . 5693 1 404 . 1 1 89 89 GLU H H 1 9.16 0.01 . 1 . . . . . . . . 5693 1 405 . 1 1 89 89 GLU C C 13 177.8 0.14 . 1 . . . . . . . . 5693 1 406 . 1 1 89 89 GLU CA C 13 57.8 0.14 . 1 . . . . . . . . 5693 1 407 . 1 1 89 89 GLU CB C 13 30.0 0.14 . 1 . . . . . . . . 5693 1 408 . 1 1 89 89 GLU N N 15 127.6 0.07 . 1 . . . . . . . . 5693 1 409 . 1 1 90 90 SER H H 1 8.44 0.01 . 1 . . . . . . . . 5693 1 410 . 1 1 90 90 SER C C 13 174.8 0.14 . 1 . . . . . . . . 5693 1 411 . 1 1 90 90 SER CA C 13 59.2 0.14 . 1 . . . . . . . . 5693 1 412 . 1 1 90 90 SER CB C 13 63.0 0.14 . 1 . . . . . . . . 5693 1 413 . 1 1 90 90 SER N N 15 113.5 0.07 . 1 . . . . . . . . 5693 1 414 . 1 1 91 91 ALA H H 1 7.62 0.01 . 1 . . . . . . . . 5693 1 415 . 1 1 91 91 ALA C C 13 171.7 0.14 . 1 . . . . . . . . 5693 1 416 . 1 1 91 91 ALA CA C 13 48.8 0.14 . 1 . . . . . . . . 5693 1 417 . 1 1 91 91 ALA CB C 13 18.6 0.14 . 1 . . . . . . . . 5693 1 418 . 1 1 91 91 ALA N N 15 126.5 0.07 . 1 . . . . . . . . 5693 1 419 . 1 1 92 92 PRO C C 13 178.3 0.14 . 1 . . . . . . . . 5693 1 420 . 1 1 92 92 PRO CA C 13 63.6 0.14 . 1 . . . . . . . . 5693 1 421 . 1 1 92 92 PRO CB C 13 30.7 0.14 . 1 . . . . . . . . 5693 1 422 . 1 1 93 93 GLY H H 1 9.14 0.01 . 1 . . . . . . . . 5693 1 423 . 1 1 93 93 GLY C C 13 173.3 0.14 . 1 . . . . . . . . 5693 1 424 . 1 1 93 93 GLY CA C 13 44.7 0.14 . 1 . . . . . . . . 5693 1 425 . 1 1 93 93 GLY N N 15 113.7 0.07 . 1 . . . . . . . . 5693 1 426 . 1 1 94 94 ASP H H 1 8.07 0.01 . 1 . . . . . . . . 5693 1 427 . 1 1 94 94 ASP C C 13 175.3 0.14 . 1 . . . . . . . . 5693 1 428 . 1 1 94 94 ASP CA C 13 52.6 0.14 . 1 . . . . . . . . 5693 1 429 . 1 1 94 94 ASP CB C 13 42.0 0.14 . 1 . . . . . . . . 5693 1 430 . 1 1 94 94 ASP N N 15 120.5 0.07 . 1 . . . . . . . . 5693 1 431 . 1 1 95 95 PHE H H 1 9.31 0.01 . 1 . . . . . . . . 5693 1 432 . 1 1 95 95 PHE C C 13 174.8 0.14 . 1 . . . . . . . . 5693 1 433 . 1 1 95 95 PHE CA C 13 56.7 0.14 . 1 . . . . . . . . 5693 1 434 . 1 1 95 95 PHE CB C 13 41.5 0.14 . 1 . . . . . . . . 5693 1 435 . 1 1 95 95 PHE N N 15 118.5 0.07 . 1 . . . . . . . . 5693 1 436 . 1 1 96 96 SER H H 1 9.61 0.01 . 1 . . . . . . . . 5693 1 437 . 1 1 96 96 SER C C 13 170.8 0.14 . 1 . . . . . . . . 5693 1 438 . 1 1 96 96 SER CA C 13 56.8 0.14 . 1 . . . . . . . . 5693 1 439 . 1 1 96 96 SER CB C 13 65.3 0.14 . 1 . . . . . . . . 5693 1 440 . 1 1 96 96 SER N N 15 115.6 0.07 . 1 . . . . . . . . 5693 1 441 . 1 1 97 97 LEU H H 1 9.72 0.01 . 1 . . . . . . . . 5693 1 442 . 1 1 97 97 LEU C C 13 175.2 0.14 . 1 . . . . . . . . 5693 1 443 . 1 1 97 97 LEU CA C 13 53.6 0.14 . 1 . . . . . . . . 5693 1 444 . 1 1 97 97 LEU CB C 13 44.6 0.14 . 1 . . . . . . . . 5693 1 445 . 1 1 97 97 LEU N N 15 127.5 0.07 . 1 . . . . . . . . 5693 1 446 . 1 1 98 98 SER H H 1 9.31 0.01 . 1 . . . . . . . . 5693 1 447 . 1 1 98 98 SER C C 13 172.2 0.14 . 1 . . . . . . . . 5693 1 448 . 1 1 98 98 SER CA C 13 58.3 0.14 . 1 . . . . . . . . 5693 1 449 . 1 1 98 98 SER CB C 13 65.6 0.14 . 1 . . . . . . . . 5693 1 450 . 1 1 98 98 SER N N 15 124.6 0.07 . 1 . . . . . . . . 5693 1 451 . 1 1 99 99 VAL H H 1 9.34 0.01 . 1 . . . . . . . . 5693 1 452 . 1 1 99 99 VAL C C 13 173.4 0.14 . 1 . . . . . . . . 5693 1 453 . 1 1 99 99 VAL CA C 13 59.2 0.14 . 1 . . . . . . . . 5693 1 454 . 1 1 99 99 VAL CB C 13 35.6 0.14 . 1 . . . . . . . . 5693 1 455 . 1 1 99 99 VAL N N 15 122.0 0.07 . 1 . . . . . . . . 5693 1 456 . 1 1 100 100 LYS H H 1 9.30 0.01 . 1 . . . . . . . . 5693 1 457 . 1 1 100 100 LYS C C 13 175.7 0.14 . 1 . . . . . . . . 5693 1 458 . 1 1 100 100 LYS CA C 13 56.2 0.14 . 1 . . . . . . . . 5693 1 459 . 1 1 100 100 LYS CB C 13 34.1 0.14 . 1 . . . . . . . . 5693 1 460 . 1 1 100 100 LYS N N 15 128.7 0.07 . 1 . . . . . . . . 5693 1 461 . 1 1 101 101 PHE H H 1 8.75 0.01 . 1 . . . . . . . . 5693 1 462 . 1 1 101 101 PHE C C 13 174.9 0.14 . 1 . . . . . . . . 5693 1 463 . 1 1 101 101 PHE CA C 13 58.8 0.14 . 1 . . . . . . . . 5693 1 464 . 1 1 101 101 PHE CB C 13 40.4 0.14 . 1 . . . . . . . . 5693 1 465 . 1 1 101 101 PHE N N 15 128.0 0.07 . 1 . . . . . . . . 5693 1 466 . 1 1 102 102 GLY H H 1 9.45 0.01 . 1 . . . . . . . . 5693 1 467 . 1 1 102 102 GLY C C 13 174.7 0.14 . 1 . . . . . . . . 5693 1 468 . 1 1 102 102 GLY CA C 13 46.2 0.14 . 1 . . . . . . . . 5693 1 469 . 1 1 102 102 GLY N N 15 120.7 0.07 . 1 . . . . . . . . 5693 1 470 . 1 1 103 103 ASN H H 1 8.84 0.01 . 1 . . . . . . . . 5693 1 471 . 1 1 103 103 ASN C C 13 174.1 0.14 . 1 . . . . . . . . 5693 1 472 . 1 1 103 103 ASN CA C 13 52.7 0.14 . 1 . . . . . . . . 5693 1 473 . 1 1 103 103 ASN CB C 13 38.1 0.14 . 1 . . . . . . . . 5693 1 474 . 1 1 103 103 ASN N N 15 123.7 0.07 . 1 . . . . . . . . 5693 1 475 . 1 1 104 104 ASP H H 1 8.00 0.01 . 1 . . . . . . . . 5693 1 476 . 1 1 104 104 ASP C C 13 174.6 0.14 . 1 . . . . . . . . 5693 1 477 . 1 1 104 104 ASP CA C 13 52.8 0.14 . 1 . . . . . . . . 5693 1 478 . 1 1 104 104 ASP CB C 13 44.3 0.14 . 1 . . . . . . . . 5693 1 479 . 1 1 104 104 ASP N N 15 118.9 0.07 . 1 . . . . . . . . 5693 1 480 . 1 1 105 105 VAL H H 1 8.36 0.01 . 1 . . . . . . . . 5693 1 481 . 1 1 105 105 VAL C C 13 174.6 0.14 . 1 . . . . . . . . 5693 1 482 . 1 1 105 105 VAL CA C 13 61.2 0.14 . 1 . . . . . . . . 5693 1 483 . 1 1 105 105 VAL CB C 13 33.0 0.14 . 1 . . . . . . . . 5693 1 484 . 1 1 105 105 VAL N N 15 120.0 0.07 . 1 . . . . . . . . 5693 1 485 . 1 1 106 106 GLN H H 1 9.13 0.01 . 1 . . . . . . . . 5693 1 486 . 1 1 106 106 GLN C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 487 . 1 1 106 106 GLN CA C 13 54.2 0.14 . 1 . . . . . . . . 5693 1 488 . 1 1 106 106 GLN CB C 13 30.0 0.14 . 1 . . . . . . . . 5693 1 489 . 1 1 106 106 GLN N N 15 125.5 0.07 . 1 . . . . . . . . 5693 1 490 . 1 1 107 107 HIS H H 1 8.63 0.01 . 1 . . . . . . . . 5693 1 491 . 1 1 107 107 HIS C C 13 174.1 0.14 . 1 . . . . . . . . 5693 1 492 . 1 1 107 107 HIS CA C 13 54.3 0.14 . 1 . . . . . . . . 5693 1 493 . 1 1 107 107 HIS CB C 13 33.5 0.14 . 1 . . . . . . . . 5693 1 494 . 1 1 107 107 HIS N N 15 118.5 0.07 . 1 . . . . . . . . 5693 1 495 . 1 1 108 108 PHE H H 1 10.38 0.01 . 1 . . . . . . . . 5693 1 496 . 1 1 108 108 PHE C C 13 175.1 0.14 . 1 . . . . . . . . 5693 1 497 . 1 1 108 108 PHE CA C 13 55.8 0.14 . 1 . . . . . . . . 5693 1 498 . 1 1 108 108 PHE CB C 13 41.5 0.14 . 1 . . . . . . . . 5693 1 499 . 1 1 108 108 PHE N N 15 121.3 0.07 . 1 . . . . . . . . 5693 1 500 . 1 1 109 109 LYS H H 1 9.75 0.01 . 1 . . . . . . . . 5693 1 501 . 1 1 109 109 LYS C C 13 175.7 0.14 . 1 . . . . . . . . 5693 1 502 . 1 1 109 109 LYS CA C 13 54.9 0.14 . 1 . . . . . . . . 5693 1 503 . 1 1 109 109 LYS CB C 13 30.8 0.14 . 1 . . . . . . . . 5693 1 504 . 1 1 109 109 LYS N N 15 125.9 0.07 . 1 . . . . . . . . 5693 1 505 . 1 1 110 110 VAL H H 1 8.36 0.01 . 1 . . . . . . . . 5693 1 506 . 1 1 110 110 VAL C C 13 174.9 0.14 . 1 . . . . . . . . 5693 1 507 . 1 1 110 110 VAL CA C 13 62.5 0.14 . 1 . . . . . . . . 5693 1 508 . 1 1 110 110 VAL CB C 13 29.0 0.14 . 1 . . . . . . . . 5693 1 509 . 1 1 110 110 VAL N N 15 124.6 0.07 . 1 . . . . . . . . 5693 1 510 . 1 1 111 111 LEU H H 1 8.41 0.01 . 1 . . . . . . . . 5693 1 511 . 1 1 111 111 LEU C C 13 175.0 0.14 . 1 . . . . . . . . 5693 1 512 . 1 1 111 111 LEU CA C 13 54.0 0.14 . 1 . . . . . . . . 5693 1 513 . 1 1 111 111 LEU CB C 13 40.0 0.14 . 1 . . . . . . . . 5693 1 514 . 1 1 111 111 LEU N N 15 132.1 0.07 . 1 . . . . . . . . 5693 1 515 . 1 1 112 112 ARG H H 1 7.86 0.01 . 1 . . . . . . . . 5693 1 516 . 1 1 112 112 ARG C C 13 177.8 0.14 . 1 . . . . . . . . 5693 1 517 . 1 1 112 112 ARG CA C 13 52.2 0.14 . 1 . . . . . . . . 5693 1 518 . 1 1 112 112 ARG CB C 13 31.8 0.14 . 1 . . . . . . . . 5693 1 519 . 1 1 112 112 ARG N N 15 115.2 0.07 . 1 . . . . . . . . 5693 1 520 . 1 1 113 113 ASP H H 1 8.05 0.01 . 1 . . . . . . . . 5693 1 521 . 1 1 113 113 ASP CA C 13 51.3 0.14 . 1 . . . . . . . . 5693 1 522 . 1 1 113 113 ASP CB C 13 41.7 0.14 . 1 . . . . . . . . 5693 1 523 . 1 1 113 113 ASP N N 15 121.2 0.07 . 1 . . . . . . . . 5693 1 524 . 1 1 114 114 GLY C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 525 . 1 1 114 114 GLY CA C 13 46.1 0.14 . 1 . . . . . . . . 5693 1 526 . 1 1 115 115 ALA H H 1 7.98 0.01 . 1 . . . . . . . . 5693 1 527 . 1 1 115 115 ALA C C 13 177.5 0.14 . 1 . . . . . . . . 5693 1 528 . 1 1 115 115 ALA CA C 13 50.9 0.14 . 1 . . . . . . . . 5693 1 529 . 1 1 115 115 ALA CB C 13 18.6 0.14 . 1 . . . . . . . . 5693 1 530 . 1 1 115 115 ALA N N 15 122.2 0.07 . 1 . . . . . . . . 5693 1 531 . 1 1 116 116 GLY H H 1 8.13 0.01 . 1 . . . . . . . . 5693 1 532 . 1 1 116 116 GLY C C 13 175.6 0.14 . 1 . . . . . . . . 5693 1 533 . 1 1 116 116 GLY CA C 13 44.8 0.14 . 1 . . . . . . . . 5693 1 534 . 1 1 116 116 GLY N N 15 107.3 0.07 . 1 . . . . . . . . 5693 1 535 . 1 1 117 117 LYS H H 1 8.72 0.01 . 1 . . . . . . . . 5693 1 536 . 1 1 117 117 LYS C C 13 175.6 0.14 . 1 . . . . . . . . 5693 1 537 . 1 1 117 117 LYS CA C 13 55.7 0.14 . 1 . . . . . . . . 5693 1 538 . 1 1 117 117 LYS CB C 13 31.7 0.14 . 1 . . . . . . . . 5693 1 539 . 1 1 117 117 LYS N N 15 121.3 0.07 . 1 . . . . . . . . 5693 1 540 . 1 1 118 118 TYR H H 1 8.97 0.01 . 1 . . . . . . . . 5693 1 541 . 1 1 118 118 TYR C C 13 176.8 0.14 . 1 . . . . . . . . 5693 1 542 . 1 1 118 118 TYR CA C 13 56.4 0.14 . 1 . . . . . . . . 5693 1 543 . 1 1 118 118 TYR CB C 13 41.1 0.14 . 1 . . . . . . . . 5693 1 544 . 1 1 118 118 TYR N N 15 117.7 0.07 . 1 . . . . . . . . 5693 1 545 . 1 1 119 119 PHE H H 1 9.24 0.01 . 1 . . . . . . . . 5693 1 546 . 1 1 119 119 PHE C C 13 171.7 0.14 . 1 . . . . . . . . 5693 1 547 . 1 1 119 119 PHE CA C 13 57.0 0.14 . 1 . . . . . . . . 5693 1 548 . 1 1 119 119 PHE CB C 13 41.1 0.14 . 1 . . . . . . . . 5693 1 549 . 1 1 119 119 PHE N N 15 116.1 0.07 . 1 . . . . . . . . 5693 1 550 . 1 1 121 121 TRP C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 551 . 1 1 122 122 VAL H H 1 8.64 0.01 . 1 . . . . . . . . 5693 1 552 . 1 1 122 122 VAL C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 553 . 1 1 122 122 VAL CA C 13 63.4 0.14 . 1 . . . . . . . . 5693 1 554 . 1 1 122 122 VAL CB C 13 34.3 0.14 . 1 . . . . . . . . 5693 1 555 . 1 1 122 122 VAL N N 15 118.4 0.07 . 1 . . . . . . . . 5693 1 556 . 1 1 123 123 VAL H H 1 8.30 0.01 . 1 . . . . . . . . 5693 1 557 . 1 1 123 123 VAL C C 13 174.4 0.14 . 1 . . . . . . . . 5693 1 558 . 1 1 123 123 VAL CA C 13 63.4 0.14 . 1 . . . . . . . . 5693 1 559 . 1 1 123 123 VAL CB C 13 31.1 0.14 . 1 . . . . . . . . 5693 1 560 . 1 1 123 123 VAL N N 15 121.7 0.07 . 1 . . . . . . . . 5693 1 561 . 1 1 124 124 LYS H H 1 7.74 0.01 . 1 . . . . . . . . 5693 1 562 . 1 1 124 124 LYS C C 13 176.2 0.14 . 1 . . . . . . . . 5693 1 563 . 1 1 124 124 LYS CA C 13 54.0 0.14 . 1 . . . . . . . . 5693 1 564 . 1 1 124 124 LYS CB C 13 34.6 0.14 . 1 . . . . . . . . 5693 1 565 . 1 1 124 124 LYS N N 15 121.6 0.07 . 1 . . . . . . . . 5693 1 566 . 1 1 125 125 PHE H H 1 9.35 0.01 . 1 . . . . . . . . 5693 1 567 . 1 1 125 125 PHE C C 13 176.2 0.14 . 1 . . . . . . . . 5693 1 568 . 1 1 125 125 PHE CA C 13 56.2 0.14 . 1 . . . . . . . . 5693 1 569 . 1 1 125 125 PHE CB C 13 42.7 0.14 . 1 . . . . . . . . 5693 1 570 . 1 1 125 125 PHE N N 15 117.5 0.07 . 1 . . . . . . . . 5693 1 571 . 1 1 126 126 ASN H H 1 9.51 0.01 . 1 . . . . . . . . 5693 1 572 . 1 1 126 126 ASN C C 13 175.0 0.14 . 1 . . . . . . . . 5693 1 573 . 1 1 126 126 ASN CA C 13 54.5 0.14 . 1 . . . . . . . . 5693 1 574 . 1 1 126 126 ASN CB C 13 38.9 0.14 . 1 . . . . . . . . 5693 1 575 . 1 1 126 126 ASN N N 15 118.0 0.07 . 1 . . . . . . . . 5693 1 576 . 1 1 127 127 SER H H 1 7.61 0.01 . 1 . . . . . . . . 5693 1 577 . 1 1 127 127 SER C C 13 173.8 0.14 . 1 . . . . . . . . 5693 1 578 . 1 1 127 127 SER CA C 13 56.4 0.14 . 1 . . . . . . . . 5693 1 579 . 1 1 127 127 SER CB C 13 66.3 0.14 . 1 . . . . . . . . 5693 1 580 . 1 1 127 127 SER N N 15 109.0 0.07 . 1 . . . . . . . . 5693 1 581 . 1 1 128 128 LEU H H 1 8.75 0.01 . 1 . . . . . . . . 5693 1 582 . 1 1 128 128 LEU C C 13 178.0 0.14 . 1 . . . . . . . . 5693 1 583 . 1 1 128 128 LEU CA C 13 56.5 0.14 . 1 . . . . . . . . 5693 1 584 . 1 1 128 128 LEU CB C 13 40.9 0.14 . 1 . . . . . . . . 5693 1 585 . 1 1 128 128 LEU N N 15 120.4 0.07 . 1 . . . . . . . . 5693 1 586 . 1 1 129 129 ASN H H 1 8.40 0.01 . 1 . . . . . . . . 5693 1 587 . 1 1 129 129 ASN C C 13 176.8 0.14 . 1 . . . . . . . . 5693 1 588 . 1 1 129 129 ASN CA C 13 56.5 0.14 . 1 . . . . . . . . 5693 1 589 . 1 1 129 129 ASN CB C 13 37.8 0.14 . 1 . . . . . . . . 5693 1 590 . 1 1 129 129 ASN N N 15 114.6 0.07 . 1 . . . . . . . . 5693 1 591 . 1 1 130 130 GLU H H 1 7.73 0.01 . 1 . . . . . . . . 5693 1 592 . 1 1 130 130 GLU C C 13 178.0 0.14 . 1 . . . . . . . . 5693 1 593 . 1 1 130 130 GLU CA C 13 58.8 0.14 . 1 . . . . . . . . 5693 1 594 . 1 1 130 130 GLU CB C 13 30.5 0.14 . 1 . . . . . . . . 5693 1 595 . 1 1 130 130 GLU N N 15 117.7 0.07 . 1 . . . . . . . . 5693 1 596 . 1 1 131 131 LEU H H 1 6.92 0.01 . 1 . . . . . . . . 5693 1 597 . 1 1 131 131 LEU N N 15 122.4 0.07 . 1 . . . . . . . . 5693 1 598 . 1 1 132 132 VAL C C 13 177.0 0.14 . 1 . . . . . . . . 5693 1 599 . 1 1 132 132 VAL CA C 13 65.9 0.14 . 1 . . . . . . . . 5693 1 600 . 1 1 132 132 VAL CB C 13 30.7 0.14 . 1 . . . . . . . . 5693 1 601 . 1 1 133 133 ASP H H 1 7.86 0.01 . 1 . . . . . . . . 5693 1 602 . 1 1 133 133 ASP C C 13 180.2 0.14 . 1 . . . . . . . . 5693 1 603 . 1 1 133 133 ASP CA C 13 57.2 0.14 . 1 . . . . . . . . 5693 1 604 . 1 1 133 133 ASP CB C 13 39.5 0.14 . 1 . . . . . . . . 5693 1 605 . 1 1 133 133 ASP N N 15 115.5 0.07 . 1 . . . . . . . . 5693 1 606 . 1 1 134 134 TYR H H 1 7.97 0.01 . 1 . . . . . . . . 5693 1 607 . 1 1 134 134 TYR C C 13 178.9 0.14 . 1 . . . . . . . . 5693 1 608 . 1 1 134 134 TYR CA C 13 61.0 0.14 . 1 . . . . . . . . 5693 1 609 . 1 1 134 134 TYR N N 15 121.0 0.07 . 1 . . . . . . . . 5693 1 610 . 1 1 135 135 HIS C C 13 174.1 0.14 . 1 . . . . . . . . 5693 1 611 . 1 1 135 135 HIS CA C 13 57.6 0.14 . 1 . . . . . . . . 5693 1 612 . 1 1 135 135 HIS CB C 13 30.7 0.14 . 1 . . . . . . . . 5693 1 613 . 1 1 136 136 ARG H H 1 7.47 0.01 . 1 . . . . . . . . 5693 1 614 . 1 1 136 136 ARG C C 13 178.4 0.14 . 1 . . . . . . . . 5693 1 615 . 1 1 136 136 ARG CA C 13 57.6 0.14 . 1 . . . . . . . . 5693 1 616 . 1 1 136 136 ARG CB C 13 29.4 0.14 . 1 . . . . . . . . 5693 1 617 . 1 1 136 136 ARG N N 15 116.1 0.07 . 1 . . . . . . . . 5693 1 618 . 1 1 137 137 SER H H 1 7.21 0.01 . 1 . . . . . . . . 5693 1 619 . 1 1 137 137 SER C C 13 172.7 0.14 . 1 . . . . . . . . 5693 1 620 . 1 1 137 137 SER CA C 13 57.6 0.14 . 1 . . . . . . . . 5693 1 621 . 1 1 137 137 SER CB C 13 64.2 0.14 . 1 . . . . . . . . 5693 1 622 . 1 1 137 137 SER N N 15 107.1 0.07 . 1 . . . . . . . . 5693 1 623 . 1 1 138 138 THR H H 1 7.33 0.01 . 1 . . . . . . . . 5693 1 624 . 1 1 138 138 THR CA C 13 62.6 0.14 . 1 . . . . . . . . 5693 1 625 . 1 1 138 138 THR CB C 13 69.8 0.14 . 1 . . . . . . . . 5693 1 626 . 1 1 138 138 THR N N 15 119.9 0.07 . 1 . . . . . . . . 5693 1 627 . 1 1 139 139 SER C C 13 176.8 0.14 . 1 . . . . . . . . 5693 1 628 . 1 1 139 139 SER CA C 13 57.1 0.14 . 1 . . . . . . . . 5693 1 629 . 1 1 139 139 SER CB C 13 63.5 0.14 . 1 . . . . . . . . 5693 1 630 . 1 1 140 140 VAL H H 1 8.39 0.01 . 1 . . . . . . . . 5693 1 631 . 1 1 140 140 VAL C C 13 173.6 0.14 . 1 . . . . . . . . 5693 1 632 . 1 1 140 140 VAL CA C 13 62.3 0.14 . 1 . . . . . . . . 5693 1 633 . 1 1 140 140 VAL CB C 13 31.1 0.14 . 1 . . . . . . . . 5693 1 634 . 1 1 140 140 VAL N N 15 120.1 0.07 . 1 . . . . . . . . 5693 1 635 . 1 1 141 141 SER H H 1 8.77 0.01 . 1 . . . . . . . . 5693 1 636 . 1 1 141 141 SER C C 13 174.8 0.14 . 1 . . . . . . . . 5693 1 637 . 1 1 141 141 SER CA C 13 54.7 0.14 . 1 . . . . . . . . 5693 1 638 . 1 1 141 141 SER CB C 13 63.9 0.14 . 1 . . . . . . . . 5693 1 639 . 1 1 141 141 SER N N 15 110.8 0.07 . 1 . . . . . . . . 5693 1 640 . 1 1 142 142 ARG H H 1 8.72 0.01 . 1 . . . . . . . . 5693 1 641 . 1 1 142 142 ARG C C 13 176.5 0.14 . 1 . . . . . . . . 5693 1 642 . 1 1 142 142 ARG CA C 13 56.9 0.14 . 1 . . . . . . . . 5693 1 643 . 1 1 142 142 ARG CB C 13 29.5 0.14 . 1 . . . . . . . . 5693 1 644 . 1 1 142 142 ARG N N 15 124.1 0.07 . 1 . . . . . . . . 5693 1 645 . 1 1 143 143 ASN H H 1 8.16 0.01 . 1 . . . . . . . . 5693 1 646 . 1 1 143 143 ASN C C 13 174.2 0.14 . 1 . . . . . . . . 5693 1 647 . 1 1 143 143 ASN CA C 13 53.1 0.14 . 1 . . . . . . . . 5693 1 648 . 1 1 143 143 ASN CB C 13 39.5 0.14 . 1 . . . . . . . . 5693 1 649 . 1 1 143 143 ASN N N 15 114.9 0.07 . 1 . . . . . . . . 5693 1 650 . 1 1 144 144 GLN H H 1 7.64 0.01 . 1 . . . . . . . . 5693 1 651 . 1 1 144 144 GLN C C 13 174.2 0.14 . 1 . . . . . . . . 5693 1 652 . 1 1 144 144 GLN CA C 13 53.6 0.14 . 1 . . . . . . . . 5693 1 653 . 1 1 144 144 GLN CB C 13 31.6 0.14 . 1 . . . . . . . . 5693 1 654 . 1 1 144 144 GLN N N 15 117.6 0.07 . 1 . . . . . . . . 5693 1 655 . 1 1 145 145 GLN C C 13 172.9 0.14 . 1 . . . . . . . . 5693 1 656 . 1 1 145 145 GLN CA C 13 54.4 0.14 . 1 . . . . . . . . 5693 1 657 . 1 1 145 145 GLN CB C 13 27.7 0.14 . 1 . . . . . . . . 5693 1 658 . 1 1 146 146 ILE H H 1 8.02 0.01 . 1 . . . . . . . . 5693 1 659 . 1 1 146 146 ILE C C 13 172.8 0.14 . 1 . . . . . . . . 5693 1 660 . 1 1 146 146 ILE CA C 13 60.3 0.14 . 1 . . . . . . . . 5693 1 661 . 1 1 146 146 ILE CB C 13 39.2 0.14 . 1 . . . . . . . . 5693 1 662 . 1 1 146 146 ILE N N 15 124.1 0.07 . 1 . . . . . . . . 5693 1 663 . 1 1 147 147 PHE H H 1 8.53 0.01 . 1 . . . . . . . . 5693 1 664 . 1 1 147 147 PHE C C 13 175.5 0.14 . 1 . . . . . . . . 5693 1 665 . 1 1 147 147 PHE CA C 13 54.3 0.14 . 1 . . . . . . . . 5693 1 666 . 1 1 147 147 PHE CB C 13 39.5 0.14 . 1 . . . . . . . . 5693 1 667 . 1 1 147 147 PHE N N 15 125.9 0.07 . 1 . . . . . . . . 5693 1 668 . 1 1 148 148 LEU H H 1 8.23 0.01 . 1 . . . . . . . . 5693 1 669 . 1 1 148 148 LEU C C 13 177.4 0.14 . 1 . . . . . . . . 5693 1 670 . 1 1 148 148 LEU CA C 13 55.0 0.14 . 1 . . . . . . . . 5693 1 671 . 1 1 148 148 LEU CB C 13 38.4 0.14 . 1 . . . . . . . . 5693 1 672 . 1 1 148 148 LEU N N 15 118.9 0.07 . 1 . . . . . . . . 5693 1 673 . 1 1 149 149 ARG H H 1 8.36 0.01 . 1 . . . . . . . . 5693 1 674 . 1 1 149 149 ARG C C 13 173.9 0.14 . 1 . . . . . . . . 5693 1 675 . 1 1 149 149 ARG CA C 13 53.9 0.14 . 1 . . . . . . . . 5693 1 676 . 1 1 149 149 ARG CB C 13 33.2 0.14 . 1 . . . . . . . . 5693 1 677 . 1 1 149 149 ARG N N 15 123.0 0.07 . 1 . . . . . . . . 5693 1 678 . 1 1 150 150 ASP H H 1 8.70 0.01 . 1 . . . . . . . . 5693 1 679 . 1 1 150 150 ASP C C 13 178.4 0.14 . 1 . . . . . . . . 5693 1 680 . 1 1 150 150 ASP CA C 13 54.9 0.14 . 1 . . . . . . . . 5693 1 681 . 1 1 150 150 ASP CB C 13 40.0 0.14 . 1 . . . . . . . . 5693 1 682 . 1 1 150 150 ASP N N 15 121.8 0.07 . 1 . . . . . . . . 5693 1 683 . 1 1 151 151 ILE C C 13 176.1 0.14 . 1 . . . . . . . . 5693 1 684 . 1 1 151 151 ILE CA C 13 62.7 0.14 . 1 . . . . . . . . 5693 1 685 . 1 1 151 151 ILE CB C 13 38.6 0.14 . 1 . . . . . . . . 5693 1 686 . 1 1 152 152 GLU H H 1 8.93 0.01 . 1 . . . . . . . . 5693 1 687 . 1 1 152 152 GLU C C 13 176.4 0.14 . 1 . . . . . . . . 5693 1 688 . 1 1 152 152 GLU CA C 13 54.9 0.14 . 1 . . . . . . . . 5693 1 689 . 1 1 152 152 GLU CB C 13 31.1 0.14 . 1 . . . . . . . . 5693 1 690 . 1 1 152 152 GLU N N 15 124.7 0.07 . 1 . . . . . . . . 5693 1 691 . 1 1 153 153 GLN H H 1 8.80 0.01 . 1 . . . . . . . . 5693 1 692 . 1 1 153 153 GLN C C 13 175.8 0.14 . 1 . . . . . . . . 5693 1 693 . 1 1 153 153 GLN CA C 13 55.5 0.14 . 1 . . . . . . . . 5693 1 694 . 1 1 153 153 GLN CB C 13 28.6 0.14 . 1 . . . . . . . . 5693 1 695 . 1 1 153 153 GLN N N 15 123.3 0.07 . 1 . . . . . . . . 5693 1 696 . 1 1 154 154 VAL H H 1 8.36 0.01 . 1 . . . . . . . . 5693 1 697 . 1 1 154 154 VAL C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 698 . 1 1 154 154 VAL CA C 13 59.4 0.14 . 1 . . . . . . . . 5693 1 699 . 1 1 154 154 VAL CB C 13 31.9 0.14 . 1 . . . . . . . . 5693 1 700 . 1 1 154 154 VAL N N 15 123.0 0.07 . 1 . . . . . . . . 5693 1 701 . 1 1 155 155 PRO C C 13 176.8 0.14 . 1 . . . . . . . . 5693 1 702 . 1 1 155 155 PRO CA C 13 62.7 0.14 . 1 . . . . . . . . 5693 1 703 . 1 1 155 155 PRO CB C 13 31.4 0.14 . 1 . . . . . . . . 5693 1 704 . 1 1 156 156 GLN H H 1 8.52 0.01 . 1 . . . . . . . . 5693 1 705 . 1 1 156 156 GLN C C 13 175.9 0.14 . 1 . . . . . . . . 5693 1 706 . 1 1 156 156 GLN CA C 13 55.3 0.14 . 1 . . . . . . . . 5693 1 707 . 1 1 156 156 GLN CB C 13 29.0 0.14 . 1 . . . . . . . . 5693 1 708 . 1 1 156 156 GLN N N 15 120.5 0.07 . 1 . . . . . . . . 5693 1 709 . 1 1 157 157 GLN H H 1 8.48 0.01 . 1 . . . . . . . . 5693 1 710 . 1 1 157 157 GLN C C 13 173.9 0.14 . 1 . . . . . . . . 5693 1 711 . 1 1 157 157 GLN CA C 13 53.2 0.14 . 1 . . . . . . . . 5693 1 712 . 1 1 157 157 GLN CB C 13 28.4 0.14 . 1 . . . . . . . . 5693 1 713 . 1 1 157 157 GLN N N 15 122.4 0.07 . 1 . . . . . . . . 5693 1 714 . 1 1 158 158 PRO C C 13 176.1 0.14 . 1 . . . . . . . . 5693 1 715 . 1 1 158 158 PRO CA C 13 62.6 0.14 . 1 . . . . . . . . 5693 1 716 . 1 1 158 158 PRO CB C 13 31.3 0.14 . 1 . . . . . . . . 5693 1 717 . 1 1 159 159 THR H H 1 8.61 0.01 . 1 . . . . . . . . 5693 1 718 . 1 1 159 159 THR C C 13 173.4 0.14 . 1 . . . . . . . . 5693 1 719 . 1 1 159 159 THR CA C 13 62.1 0.14 . 1 . . . . . . . . 5693 1 720 . 1 1 159 159 THR CB C 13 69.6 0.14 . 1 . . . . . . . . 5693 1 721 . 1 1 159 159 THR N N 15 116.2 0.07 . 1 . . . . . . . . 5693 1 722 . 1 1 160 160 TYR H H 1 8.81 0.01 . 1 . . . . . . . . 5693 1 723 . 1 1 160 160 TYR C C 13 175.8 0.14 . 1 . . . . . . . . 5693 1 724 . 1 1 160 160 TYR CA C 13 56.8 0.14 . 1 . . . . . . . . 5693 1 725 . 1 1 160 160 TYR CB C 13 41.7 0.14 . 1 . . . . . . . . 5693 1 726 . 1 1 160 160 TYR N N 15 122.5 0.07 . 1 . . . . . . . . 5693 1 727 . 1 1 161 161 VAL H H 1 8.88 0.01 . 1 . . . . . . . . 5693 1 728 . 1 1 161 161 VAL C C 13 173.3 0.14 . 1 . . . . . . . . 5693 1 729 . 1 1 161 161 VAL CA C 13 58.1 0.14 . 1 . . . . . . . . 5693 1 730 . 1 1 161 161 VAL CB C 13 35.0 0.14 . 1 . . . . . . . . 5693 1 731 . 1 1 161 161 VAL N N 15 111.9 0.07 . 1 . . . . . . . . 5693 1 732 . 1 1 162 162 GLN H H 1 9.20 0.01 . 1 . . . . . . . . 5693 1 733 . 1 1 162 162 GLN C C 13 175.4 0.14 . 1 . . . . . . . . 5693 1 734 . 1 1 162 162 GLN CA C 13 52.7 0.14 . 1 . . . . . . . . 5693 1 735 . 1 1 162 162 GLN CB C 13 30.9 0.14 . 1 . . . . . . . . 5693 1 736 . 1 1 162 162 GLN N N 15 120.4 0.07 . 1 . . . . . . . . 5693 1 737 . 1 1 163 163 ALA H H 1 8.79 0.01 . 1 . . . . . . . . 5693 1 738 . 1 1 163 163 ALA C C 13 179.0 0.14 . 1 . . . . . . . . 5693 1 739 . 1 1 163 163 ALA CA C 13 52.4 0.14 . 1 . . . . . . . . 5693 1 740 . 1 1 163 163 ALA CB C 13 20.6 0.14 . 1 . . . . . . . . 5693 1 741 . 1 1 163 163 ALA N N 15 126.9 0.07 . 1 . . . . . . . . 5693 1 742 . 1 1 164 164 LEU H H 1 9.54 0.01 . 1 . . . . . . . . 5693 1 743 . 1 1 164 164 LEU C C 13 175.0 0.14 . 1 . . . . . . . . 5693 1 744 . 1 1 164 164 LEU CA C 13 54.9 0.14 . 1 . . . . . . . . 5693 1 745 . 1 1 164 164 LEU CB C 13 43.2 0.14 . 1 . . . . . . . . 5693 1 746 . 1 1 164 164 LEU N N 15 126.1 0.07 . 1 . . . . . . . . 5693 1 747 . 1 1 165 165 PHE H H 1 7.29 0.01 . 1 . . . . . . . . 5693 1 748 . 1 1 165 165 PHE C C 13 173.5 0.14 . 1 . . . . . . . . 5693 1 749 . 1 1 165 165 PHE CA C 13 54.3 0.14 . 1 . . . . . . . . 5693 1 750 . 1 1 165 165 PHE CB C 13 43.5 0.14 . 1 . . . . . . . . 5693 1 751 . 1 1 165 165 PHE N N 15 112.6 0.07 . 1 . . . . . . . . 5693 1 752 . 1 1 166 166 ASP H H 1 8.53 0.01 . 1 . . . . . . . . 5693 1 753 . 1 1 166 166 ASP C C 13 175.6 0.14 . 1 . . . . . . . . 5693 1 754 . 1 1 166 166 ASP CA C 13 54.5 0.14 . 1 . . . . . . . . 5693 1 755 . 1 1 166 166 ASP CB C 13 40.9 0.14 . 1 . . . . . . . . 5693 1 756 . 1 1 166 166 ASP N N 15 118.1 0.07 . 1 . . . . . . . . 5693 1 757 . 1 1 167 167 PHE H H 1 8.41 0.01 . 1 . . . . . . . . 5693 1 758 . 1 1 167 167 PHE C C 13 172.8 0.14 . 1 . . . . . . . . 5693 1 759 . 1 1 167 167 PHE CA C 13 56.7 0.14 . 1 . . . . . . . . 5693 1 760 . 1 1 167 167 PHE CB C 13 41.8 0.14 . 1 . . . . . . . . 5693 1 761 . 1 1 167 167 PHE N N 15 121.3 0.07 . 1 . . . . . . . . 5693 1 762 . 1 1 168 168 ASP H H 1 7.70 0.01 . 1 . . . . . . . . 5693 1 763 . 1 1 168 168 ASP C C 13 172.3 0.14 . 1 . . . . . . . . 5693 1 764 . 1 1 168 168 ASP CA C 13 49.7 0.14 . 1 . . . . . . . . 5693 1 765 . 1 1 168 168 ASP CB C 13 41.1 0.14 . 1 . . . . . . . . 5693 1 766 . 1 1 168 168 ASP N N 15 127.7 0.07 . 1 . . . . . . . . 5693 1 767 . 1 1 169 169 PRO C C 13 176.8 0.14 . 1 . . . . . . . . 5693 1 768 . 1 1 169 169 PRO CA C 13 62.2 0.14 . 1 . . . . . . . . 5693 1 769 . 1 1 169 169 PRO CB C 13 32.7 0.14 . 1 . . . . . . . . 5693 1 770 . 1 1 170 170 GLN H H 1 8.93 0.01 . 1 . . . . . . . . 5693 1 771 . 1 1 170 170 GLN C C 13 175.4 0.14 . 1 . . . . . . . . 5693 1 772 . 1 1 170 170 GLN CA C 13 55.3 0.14 . 1 . . . . . . . . 5693 1 773 . 1 1 170 170 GLN CB C 13 30.7 0.14 . 1 . . . . . . . . 5693 1 774 . 1 1 170 170 GLN N N 15 119.7 0.07 . 1 . . . . . . . . 5693 1 775 . 1 1 171 171 GLU H H 1 7.43 0.01 . 1 . . . . . . . . 5693 1 776 . 1 1 171 171 GLU C C 13 176.1 0.14 . 1 . . . . . . . . 5693 1 777 . 1 1 171 171 GLU CA C 13 53.5 0.14 . 1 . . . . . . . . 5693 1 778 . 1 1 171 171 GLU CB C 13 31.7 0.14 . 1 . . . . . . . . 5693 1 779 . 1 1 171 171 GLU N N 15 116.4 0.07 . 1 . . . . . . . . 5693 1 780 . 1 1 172 172 ASP H H 1 8.69 0.01 . 1 . . . . . . . . 5693 1 781 . 1 1 172 172 ASP C C 13 177.2 0.14 . 1 . . . . . . . . 5693 1 782 . 1 1 172 172 ASP CA C 13 55.7 0.14 . 1 . . . . . . . . 5693 1 783 . 1 1 172 172 ASP CB C 13 40.4 0.14 . 1 . . . . . . . . 5693 1 784 . 1 1 172 172 ASP N N 15 121.0 0.07 . 1 . . . . . . . . 5693 1 785 . 1 1 173 173 GLY H H 1 8.81 0.01 . 1 . . . . . . . . 5693 1 786 . 1 1 173 173 GLY C C 13 175.3 0.14 . 1 . . . . . . . . 5693 1 787 . 1 1 173 173 GLY CA C 13 44.8 0.14 . 1 . . . . . . . . 5693 1 788 . 1 1 173 173 GLY N N 15 110.2 0.07 . 1 . . . . . . . . 5693 1 789 . 1 1 174 174 GLU H H 1 7.65 0.01 . 1 . . . . . . . . 5693 1 790 . 1 1 174 174 GLU C C 13 175.2 0.14 . 1 . . . . . . . . 5693 1 791 . 1 1 174 174 GLU CA C 13 55.5 0.14 . 1 . . . . . . . . 5693 1 792 . 1 1 174 174 GLU CB C 13 30.7 0.14 . 1 . . . . . . . . 5693 1 793 . 1 1 174 174 GLU N N 15 119.9 0.07 . 1 . . . . . . . . 5693 1 794 . 1 1 175 175 LEU H H 1 9.27 0.01 . 1 . . . . . . . . 5693 1 795 . 1 1 175 175 LEU C C 13 173.4 0.14 . 1 . . . . . . . . 5693 1 796 . 1 1 175 175 LEU CA C 13 53.3 0.14 . 1 . . . . . . . . 5693 1 797 . 1 1 175 175 LEU CB C 13 44.7 0.14 . 1 . . . . . . . . 5693 1 798 . 1 1 175 175 LEU N N 15 126.8 0.07 . 1 . . . . . . . . 5693 1 799 . 1 1 176 176 GLY H H 1 8.26 0.01 . 1 . . . . . . . . 5693 1 800 . 1 1 176 176 GLY C C 13 173.8 0.14 . 1 . . . . . . . . 5693 1 801 . 1 1 176 176 GLY CA C 13 44.3 0.14 . 1 . . . . . . . . 5693 1 802 . 1 1 176 176 GLY N N 15 108.2 0.07 . 1 . . . . . . . . 5693 1 803 . 1 1 177 177 PHE H H 1 8.12 0.01 . 1 . . . . . . . . 5693 1 804 . 1 1 177 177 PHE C C 13 174.6 0.14 . 1 . . . . . . . . 5693 1 805 . 1 1 177 177 PHE CA C 13 56.3 0.14 . 1 . . . . . . . . 5693 1 806 . 1 1 177 177 PHE CB C 13 39.0 0.14 . 1 . . . . . . . . 5693 1 807 . 1 1 177 177 PHE N N 15 112.9 0.07 . 1 . . . . . . . . 5693 1 808 . 1 1 178 178 ARG H H 1 9.41 0.01 . 1 . . . . . . . . 5693 1 809 . 1 1 178 178 ARG C C 13 175.7 0.14 . 1 . . . . . . . . 5693 1 810 . 1 1 178 178 ARG CA C 13 52.7 0.14 . 1 . . . . . . . . 5693 1 811 . 1 1 178 178 ARG CB C 13 32.3 0.14 . 1 . . . . . . . . 5693 1 812 . 1 1 178 178 ARG N N 15 120.3 0.07 . 1 . . . . . . . . 5693 1 813 . 1 1 179 179 ARG H H 1 9.23 0.01 . 1 . . . . . . . . 5693 1 814 . 1 1 179 179 ARG C C 13 176.3 0.14 . 1 . . . . . . . . 5693 1 815 . 1 1 179 179 ARG CA C 13 58.0 0.14 . 1 . . . . . . . . 5693 1 816 . 1 1 179 179 ARG CB C 13 29.1 0.14 . 1 . . . . . . . . 5693 1 817 . 1 1 179 179 ARG N N 15 120.4 0.07 . 1 . . . . . . . . 5693 1 818 . 1 1 180 180 GLY H H 1 8.69 0.01 . 1 . . . . . . . . 5693 1 819 . 1 1 180 180 GLY C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 820 . 1 1 180 180 GLY CA C 13 44.1 0.14 . 1 . . . . . . . . 5693 1 821 . 1 1 180 180 GLY N N 15 114.8 0.07 . 1 . . . . . . . . 5693 1 822 . 1 1 181 181 ASP H H 1 8.42 0.01 . 1 . . . . . . . . 5693 1 823 . 1 1 181 181 ASP C C 13 175.3 0.14 . 1 . . . . . . . . 5693 1 824 . 1 1 181 181 ASP CA C 13 55.0 0.14 . 1 . . . . . . . . 5693 1 825 . 1 1 181 181 ASP CB C 13 40.9 0.14 . 1 . . . . . . . . 5693 1 826 . 1 1 181 181 ASP N N 15 122.1 0.07 . 1 . . . . . . . . 5693 1 827 . 1 1 182 182 PHE H H 1 8.54 0.01 . 1 . . . . . . . . 5693 1 828 . 1 1 182 182 PHE C C 13 176.1 0.14 . 1 . . . . . . . . 5693 1 829 . 1 1 182 182 PHE CA C 13 57.1 0.14 . 1 . . . . . . . . 5693 1 830 . 1 1 182 182 PHE CB C 13 39.9 0.14 . 1 . . . . . . . . 5693 1 831 . 1 1 182 182 PHE N N 15 117.8 0.07 . 1 . . . . . . . . 5693 1 832 . 1 1 183 183 ILE H H 1 9.11 0.01 . 1 . . . . . . . . 5693 1 833 . 1 1 183 183 ILE C C 13 175.0 0.14 . 1 . . . . . . . . 5693 1 834 . 1 1 183 183 ILE CA C 13 60.1 0.14 . 1 . . . . . . . . 5693 1 835 . 1 1 183 183 ILE CB C 13 40.4 0.14 . 1 . . . . . . . . 5693 1 836 . 1 1 183 183 ILE N N 15 123.2 0.07 . 1 . . . . . . . . 5693 1 837 . 1 1 184 184 HIS H H 1 8.65 0.01 . 1 . . . . . . . . 5693 1 838 . 1 1 184 184 HIS C C 13 175.0 0.14 . 1 . . . . . . . . 5693 1 839 . 1 1 184 184 HIS CA C 13 53.9 0.14 . 1 . . . . . . . . 5693 1 840 . 1 1 184 184 HIS CB C 13 31.3 0.14 . 1 . . . . . . . . 5693 1 841 . 1 1 184 184 HIS N N 15 127.3 0.07 . 1 . . . . . . . . 5693 1 842 . 1 1 185 185 VAL H H 1 8.83 0.01 . 1 . . . . . . . . 5693 1 843 . 1 1 185 185 VAL C C 13 174.4 0.14 . 1 . . . . . . . . 5693 1 844 . 1 1 185 185 VAL CA C 13 64.3 0.14 . 1 . . . . . . . . 5693 1 845 . 1 1 185 185 VAL CB C 13 31.2 0.14 . 1 . . . . . . . . 5693 1 846 . 1 1 185 185 VAL N N 15 128.5 0.07 . 1 . . . . . . . . 5693 1 847 . 1 1 186 186 MET H H 1 9.20 0.01 . 1 . . . . . . . . 5693 1 848 . 1 1 186 186 MET C C 13 175.8 0.14 . 1 . . . . . . . . 5693 1 849 . 1 1 186 186 MET CA C 13 55.7 0.14 . 1 . . . . . . . . 5693 1 850 . 1 1 186 186 MET CB C 13 34.6 0.14 . 1 . . . . . . . . 5693 1 851 . 1 1 186 186 MET N N 15 125.7 0.07 . 1 . . . . . . . . 5693 1 852 . 1 1 187 187 ASP H H 1 7.61 0.01 . 1 . . . . . . . . 5693 1 853 . 1 1 187 187 ASP C C 13 174.7 0.14 . 1 . . . . . . . . 5693 1 854 . 1 1 187 187 ASP CA C 13 54.4 0.14 . 1 . . . . . . . . 5693 1 855 . 1 1 187 187 ASP CB C 13 42.9 0.14 . 1 . . . . . . . . 5693 1 856 . 1 1 187 187 ASP N N 15 116.3 0.07 . 1 . . . . . . . . 5693 1 857 . 1 1 188 188 ASN H H 1 8.17 0.01 . 1 . . . . . . . . 5693 1 858 . 1 1 188 188 ASN C C 13 174.8 0.14 . 1 . . . . . . . . 5693 1 859 . 1 1 188 188 ASN CA C 13 50.4 0.14 . 1 . . . . . . . . 5693 1 860 . 1 1 188 188 ASN CB C 13 35.5 0.14 . 1 . . . . . . . . 5693 1 861 . 1 1 188 188 ASN N N 15 125.9 0.07 . 1 . . . . . . . . 5693 1 862 . 1 1 189 189 SER H H 1 8.23 0.01 . 1 . . . . . . . . 5693 1 863 . 1 1 189 189 SER C C 13 175.1 0.14 . 1 . . . . . . . . 5693 1 864 . 1 1 189 189 SER CA C 13 61.1 0.14 . 1 . . . . . . . . 5693 1 865 . 1 1 189 189 SER CB C 13 62.9 0.14 . 1 . . . . . . . . 5693 1 866 . 1 1 189 189 SER N N 15 115.3 0.07 . 1 . . . . . . . . 5693 1 867 . 1 1 190 190 ASP H H 1 8.60 0.01 . 1 . . . . . . . . 5693 1 868 . 1 1 190 190 ASP C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 869 . 1 1 190 190 ASP CA C 13 51.6 0.14 . 1 . . . . . . . . 5693 1 870 . 1 1 190 190 ASP CB C 13 43.8 0.14 . 1 . . . . . . . . 5693 1 871 . 1 1 190 190 ASP N N 15 126.5 0.07 . 1 . . . . . . . . 5693 1 872 . 1 1 191 191 PRO C C 13 176.7 0.14 . 1 . . . . . . . . 5693 1 873 . 1 1 191 191 PRO CA C 13 63.9 0.14 . 1 . . . . . . . . 5693 1 874 . 1 1 191 191 PRO CB C 13 31.7 0.14 . 1 . . . . . . . . 5693 1 875 . 1 1 192 192 ASN H H 1 8.66 0.01 . 1 . . . . . . . . 5693 1 876 . 1 1 192 192 ASN C C 13 174.5 0.14 . 1 . . . . . . . . 5693 1 877 . 1 1 192 192 ASN CA C 13 54.0 0.14 . 1 . . . . . . . . 5693 1 878 . 1 1 192 192 ASN CB C 13 42.0 0.14 . 1 . . . . . . . . 5693 1 879 . 1 1 192 192 ASN N N 15 113.0 0.07 . 1 . . . . . . . . 5693 1 880 . 1 1 193 193 TRP H H 1 8.96 0.01 . 1 . . . . . . . . 5693 1 881 . 1 1 193 193 TRP C C 13 174.4 0.14 . 1 . . . . . . . . 5693 1 882 . 1 1 193 193 TRP CA C 13 56.1 0.14 . 1 . . . . . . . . 5693 1 883 . 1 1 193 193 TRP CB C 13 30.5 0.14 . 1 . . . . . . . . 5693 1 884 . 1 1 193 193 TRP N N 15 122.2 0.07 . 1 . . . . . . . . 5693 1 885 . 1 1 194 194 TRP H H 1 8.66 0.01 . 1 . . . . . . . . 5693 1 886 . 1 1 194 194 TRP C C 13 173.3 0.14 . 1 . . . . . . . . 5693 1 887 . 1 1 194 194 TRP CA C 13 53.0 0.14 . 1 . . . . . . . . 5693 1 888 . 1 1 194 194 TRP CB C 13 32.7 0.14 . 1 . . . . . . . . 5693 1 889 . 1 1 194 194 TRP N N 15 125.5 0.07 . 1 . . . . . . . . 5693 1 890 . 1 1 195 195 LYS H H 1 8.67 0.01 . 1 . . . . . . . . 5693 1 891 . 1 1 195 195 LYS C C 13 177.7 0.14 . 1 . . . . . . . . 5693 1 892 . 1 1 195 195 LYS CA C 13 54.6 0.14 . 1 . . . . . . . . 5693 1 893 . 1 1 195 195 LYS CB C 13 35.4 0.14 . 1 . . . . . . . . 5693 1 894 . 1 1 195 195 LYS N N 15 119.2 0.07 . 1 . . . . . . . . 5693 1 895 . 1 1 196 196 GLY H H 1 9.81 0.01 . 1 . . . . . . . . 5693 1 896 . 1 1 196 196 GLY C C 13 182.9 0.14 . 1 . . . . . . . . 5693 1 897 . 1 1 196 196 GLY CA C 13 46.0 0.14 . 1 . . . . . . . . 5693 1 898 . 1 1 196 196 GLY N N 15 114.9 0.07 . 1 . . . . . . . . 5693 1 899 . 1 1 197 197 ALA H H 1 8.99 0.01 . 1 . . . . . . . . 5693 1 900 . 1 1 197 197 ALA C C 13 176.7 0.14 . 1 . . . . . . . . 5693 1 901 . 1 1 197 197 ALA CA C 13 50.4 0.14 . 1 . . . . . . . . 5693 1 902 . 1 1 197 197 ALA CB C 13 22.8 0.14 . 1 . . . . . . . . 5693 1 903 . 1 1 197 197 ALA N N 15 120.6 0.07 . 1 . . . . . . . . 5693 1 904 . 1 1 198 198 ALA H H 1 8.73 0.01 . 1 . . . . . . . . 5693 1 905 . 1 1 198 198 ALA C C 13 176.9 0.14 . 1 . . . . . . . . 5693 1 906 . 1 1 198 198 ALA CA C 13 52.4 0.14 . 1 . . . . . . . . 5693 1 907 . 1 1 198 198 ALA CB C 13 21.3 0.14 . 1 . . . . . . . . 5693 1 908 . 1 1 198 198 ALA N N 15 123.1 0.07 . 1 . . . . . . . . 5693 1 909 . 1 1 199 199 HIS C C 13 175.3 0.14 . 1 . . . . . . . . 5693 1 910 . 1 1 199 199 HIS CA C 13 55.9 0.14 . 1 . . . . . . . . 5693 1 911 . 1 1 199 199 HIS CB C 13 27.1 0.14 . 1 . . . . . . . . 5693 1 912 . 1 1 200 200 GLY H H 1 8.87 0.01 . 1 . . . . . . . . 5693 1 913 . 1 1 200 200 GLY C C 13 173.9 0.14 . 1 . . . . . . . . 5693 1 914 . 1 1 200 200 GLY CA C 13 45.5 0.14 . 1 . . . . . . . . 5693 1 915 . 1 1 200 200 GLY N N 15 105.2 0.07 . 1 . . . . . . . . 5693 1 916 . 1 1 201 201 GLN H H 1 8.19 0.01 . 1 . . . . . . . . 5693 1 917 . 1 1 201 201 GLN C C 13 174.7 0.14 . 1 . . . . . . . . 5693 1 918 . 1 1 201 201 GLN CA C 13 53.7 0.14 . 1 . . . . . . . . 5693 1 919 . 1 1 201 201 GLN CB C 13 31.8 0.14 . 1 . . . . . . . . 5693 1 920 . 1 1 201 201 GLN N N 15 120.2 0.07 . 1 . . . . . . . . 5693 1 921 . 1 1 202 202 THR H H 1 8.48 0.01 . 1 . . . . . . . . 5693 1 922 . 1 1 202 202 THR C C 13 174.8 0.14 . 1 . . . . . . . . 5693 1 923 . 1 1 202 202 THR CA C 13 60.0 0.14 . 1 . . . . . . . . 5693 1 924 . 1 1 202 202 THR CB C 13 71.7 0.14 . 1 . . . . . . . . 5693 1 925 . 1 1 202 202 THR N N 15 112.6 0.07 . 1 . . . . . . . . 5693 1 926 . 1 1 203 203 GLY H H 1 9.17 0.01 . 1 . . . . . . . . 5693 1 927 . 1 1 203 203 GLY C C 13 171.5 0.14 . 1 . . . . . . . . 5693 1 928 . 1 1 203 203 GLY CA C 13 45.5 0.14 . 1 . . . . . . . . 5693 1 929 . 1 1 203 203 GLY N N 15 108.0 0.07 . 1 . . . . . . . . 5693 1 930 . 1 1 204 204 MET H H 1 9.06 0.01 . 1 . . . . . . . . 5693 1 931 . 1 1 204 204 MET C C 13 177.4 0.14 . 1 . . . . . . . . 5693 1 932 . 1 1 204 204 MET CA C 13 52.9 0.14 . 1 . . . . . . . . 5693 1 933 . 1 1 204 204 MET CB C 13 32.3 0.14 . 1 . . . . . . . . 5693 1 934 . 1 1 204 204 MET N N 15 117.2 0.07 . 1 . . . . . . . . 5693 1 935 . 1 1 205 205 PHE H H 1 9.72 0.01 . 1 . . . . . . . . 5693 1 936 . 1 1 205 205 PHE C C 13 170.7 0.14 . 1 . . . . . . . . 5693 1 937 . 1 1 205 205 PHE CA C 13 54.9 0.14 . 1 . . . . . . . . 5693 1 938 . 1 1 205 205 PHE CB C 13 40.2 0.14 . 1 . . . . . . . . 5693 1 939 . 1 1 205 205 PHE N N 15 118.2 0.07 . 1 . . . . . . . . 5693 1 940 . 1 1 206 206 PRO C C 13 178.0 0.14 . 1 . . . . . . . . 5693 1 941 . 1 1 206 206 PRO CA C 13 60.5 0.14 . 1 . . . . . . . . 5693 1 942 . 1 1 206 206 PRO CB C 13 29.8 0.14 . 1 . . . . . . . . 5693 1 943 . 1 1 207 207 ARG H H 1 7.84 0.01 . 1 . . . . . . . . 5693 1 944 . 1 1 207 207 ARG C C 13 176.6 0.14 . 1 . . . . . . . . 5693 1 945 . 1 1 207 207 ARG CA C 13 56.8 0.14 . 1 . . . . . . . . 5693 1 946 . 1 1 207 207 ARG CB C 13 26.9 0.14 . 1 . . . . . . . . 5693 1 947 . 1 1 207 207 ARG N N 15 125.0 0.07 . 1 . . . . . . . . 5693 1 948 . 1 1 208 208 ASN H H 1 8.55 0.01 . 1 . . . . . . . . 5693 1 949 . 1 1 208 208 ASN C C 13 174.7 0.14 . 1 . . . . . . . . 5693 1 950 . 1 1 208 208 ASN CA C 13 53.6 0.14 . 1 . . . . . . . . 5693 1 951 . 1 1 208 208 ASN CB C 13 35.1 0.14 . 1 . . . . . . . . 5693 1 952 . 1 1 208 208 ASN N N 15 114.0 0.07 . 1 . . . . . . . . 5693 1 953 . 1 1 209 209 TYR H H 1 7.84 0.01 . 1 . . . . . . . . 5693 1 954 . 1 1 209 209 TYR C C 13 175.6 0.14 . 1 . . . . . . . . 5693 1 955 . 1 1 209 209 TYR CA C 13 58.5 0.14 . 1 . . . . . . . . 5693 1 956 . 1 1 209 209 TYR CB C 13 38.3 0.14 . 1 . . . . . . . . 5693 1 957 . 1 1 209 209 TYR N N 15 119.2 0.07 . 1 . . . . . . . . 5693 1 958 . 1 1 210 210 VAL H H 1 7.55 0.01 . 1 . . . . . . . . 5693 1 959 . 1 1 210 210 VAL C C 13 173.3 0.14 . 1 . . . . . . . . 5693 1 960 . 1 1 210 210 VAL CA C 13 58.5 0.14 . 1 . . . . . . . . 5693 1 961 . 1 1 210 210 VAL CB C 13 35.3 0.14 . 1 . . . . . . . . 5693 1 962 . 1 1 210 210 VAL N N 15 109.7 0.07 . 1 . . . . . . . . 5693 1 963 . 1 1 211 211 THR H H 1 8.65 0.01 . 1 . . . . . . . . 5693 1 964 . 1 1 211 211 THR C C 13 171.5 0.14 . 1 . . . . . . . . 5693 1 965 . 1 1 211 211 THR CA C 13 57.3 0.14 . 1 . . . . . . . . 5693 1 966 . 1 1 211 211 THR CB C 13 71.9 0.14 . 1 . . . . . . . . 5693 1 967 . 1 1 211 211 THR N N 15 113.4 0.07 . 1 . . . . . . . . 5693 1 968 . 1 1 212 212 PRO C C 13 176.2 0.14 . 1 . . . . . . . . 5693 1 969 . 1 1 212 212 PRO CA C 13 63.5 0.14 . 1 . . . . . . . . 5693 1 970 . 1 1 212 212 PRO CB C 13 31.8 0.14 . 1 . . . . . . . . 5693 1 971 . 1 1 213 213 VAL H H 1 8.09 0.01 . 1 . . . . . . . . 5693 1 972 . 1 1 213 213 VAL C C 13 174.9 0.14 . 1 . . . . . . . . 5693 1 973 . 1 1 213 213 VAL CA C 13 61.0 0.14 . 1 . . . . . . . . 5693 1 974 . 1 1 213 213 VAL CB C 13 33.3 0.14 . 1 . . . . . . . . 5693 1 975 . 1 1 213 213 VAL N N 15 118.9 0.07 . 1 . . . . . . . . 5693 1 976 . 1 1 214 214 ASN H H 1 8.69 0.01 . 1 . . . . . . . . 5693 1 977 . 1 1 214 214 ASN C C 13 174.8 0.14 . 1 . . . . . . . . 5693 1 978 . 1 1 214 214 ASN CA C 13 52.6 0.14 . 1 . . . . . . . . 5693 1 979 . 1 1 214 214 ASN CB C 13 38.6 0.14 . 1 . . . . . . . . 5693 1 980 . 1 1 214 214 ASN N N 15 122.2 0.07 . 1 . . . . . . . . 5693 1 981 . 1 1 216 216 ASN C C 13 174.0 0.14 . 1 . . . . . . . . 5693 1 982 . 1 1 216 216 ASN CA C 13 53.1 0.14 . 1 . . . . . . . . 5693 1 983 . 1 1 216 216 ASN CB C 13 38.3 0.14 . 1 . . . . . . . . 5693 1 984 . 1 1 217 217 VAL H H 1 7.57 0.01 . 1 . . . . . . . . 5693 1 985 . 1 1 217 217 VAL C C 13 180.7 0.14 . 1 . . . . . . . . 5693 1 986 . 1 1 217 217 VAL CA C 13 63.0 0.14 . 1 . . . . . . . . 5693 1 987 . 1 1 217 217 VAL CB C 13 32.7 0.14 . 1 . . . . . . . . 5693 1 988 . 1 1 217 217 VAL N N 15 123.2 0.07 . 1 . . . . . . . . 5693 1 stop_ save_