data_6234 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6234 _Entry.Title ; Chemical shifts of PagP in CYFOS-7 detergent ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-11 _Entry.Accession_date 2004-06-11 _Entry.Last_release_date 2004-07-23 _Entry.Original_release_date 2004-07-23 _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 Peter Hwang . M. . 6234 2 Russell Bishop . E. . 6234 3 Lewis Kay . E. . 6234 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6234 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 117 6234 '13C chemical shifts' 232 6234 '15N chemical shifts' 117 6234 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-07-23 2004-06-11 original author . 6234 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6234 _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 ; The integral membrane enzyme PagP alternates between two dynamically distinct states. ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Peter Hwang . M. . 6234 1 2 Russell Bishop . E. . 6234 1 3 Lewis Kay . E. . 6234 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6234 _Assembly.ID 1 _Assembly.Name 'PagP in CYFOS-7' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6234 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 'PagP in CYFOS-7' 1 $PagP . . . native . . . . . 6234 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PagP in CYFOS-7' system 6234 1 CYFOS-7 abbreviation 6234 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PagP _Entity.Sf_category entity _Entity.Sf_framecode PagP _Entity.Entry_ID 6234 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PagP _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 ; MNADEWMTTFRENIAQTWQQ PEHYDLYIPAITWHARFAYD KEKTDRYNERPWGGGFGLSR WDEKGNWHGLYAMAFKDSWN KWEPIAGYGWESTWRPLADE NFHLGLGFTAGVTARDNWNY IPLPVLLPLASVGYGPVTFQ MTYIPGTYNNGNVYFAWMRF QFLEHHHHHH ; _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 170 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 5557 . PagP . . . . . 100.00 170 100.00 100.00 2.37e-122 . . . . 6234 1 2 no PDB 1MM4 . "Solution Nmr Structure Of The Outer Membrane Enzyme Pagp In Dpc Micelles" . . . . . 100.00 170 100.00 100.00 2.37e-122 . . . . 6234 1 3 no PDB 1MM5 . "Solution Nmr Structure Of The Outer Membrane Enzyme Pagp In Og Micelles" . . . . . 100.00 170 100.00 100.00 2.37e-122 . . . . 6234 1 4 no PDB 1THQ . "Crystal Structure Of Outer Membrane Enzyme Pagp" . . . . . 100.00 170 100.00 100.00 2.37e-122 . . . . 6234 1 5 no PDB 3GP6 . "Crystal Structure Of Pagp In SdsMPD" . . . . . 95.88 163 100.00 100.00 4.15e-116 . . . . 6234 1 6 no DBJ BAA35265 . "palmitoyl transferase for Lipid A [Escherichia coli str. K-12 substr. W3110]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 7 no DBJ BAB34084 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 94.71 186 99.38 99.38 5.68e-115 . . . . 6234 1 8 no DBJ BAG76214 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 94.71 186 99.38 99.38 1.91e-114 . . . . 6234 1 9 no DBJ BAI24026 . "palmitoyl transferase CrcA for Lipid A [Escherichia coli O26:H11 str. 11368]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 10 no DBJ BAI29493 . "palmitoyl transferase CrcA for Lipid A [Escherichia coli O103:H2 str. 12009]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 11 no EMBL CAP75122 . "Protein crcA [Escherichia coli LF82]" . . . . . 94.71 186 98.76 98.76 9.84e-114 . . . . 6234 1 12 no EMBL CAQ31098 . "PagP monomer, subunit of palmitoyl transferase for Lipid A [Escherichia coli BL21(DE3)]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 13 no EMBL CAQ97476 . "palmitoyl transferase for Lipid A [Escherichia coli IAI1]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 14 no EMBL CAR02004 . "palmitoyl transferase for Lipid A [Escherichia coli S88]" . . . . . 94.71 186 98.14 98.14 1.70e-112 . . . . 6234 1 15 no EMBL CAR06827 . "palmitoyl transferase for Lipid A [Escherichia coli ED1a]" . . . . . 94.71 186 98.14 98.14 8.11e-113 . . . . 6234 1 16 no GB AAA67555 . "putative [Escherichia coli str. K-12 substr. W3110]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 17 no GB AAB40822 . "hypothetical protein [Escherichia coli]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 18 no GB AAC73723 . "phospholipid:lipid A palmitoyltransferase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 19 no GB AAG54957 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 94.71 186 99.38 99.38 5.68e-115 . . . . 6234 1 20 no GB AAN42294 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 94.71 186 99.38 99.38 4.15e-114 . . . . 6234 1 21 no REF NP_286349 . "palmitoyl transferase [Escherichia coli O157:H7 str. EDL933]" . . . . . 94.71 186 99.38 99.38 5.68e-115 . . . . 6234 1 22 no REF NP_308688 . "palmitoyl transferase [Escherichia coli O157:H7 str. Sakai]" . . . . . 94.71 186 99.38 99.38 5.68e-115 . . . . 6234 1 23 no REF NP_415155 . "phospholipid:lipid A palmitoyltransferase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 24 no REF NP_706587 . "phospholipid:lipid A palmitoyltransferase [Shigella flexneri 2a str. 301]" . . . . . 94.71 186 99.38 99.38 4.15e-114 . . . . 6234 1 25 no REF NP_752642 . "palmitoyl transferase [Escherichia coli CFT073]" . . . . . 94.71 186 98.76 98.76 9.84e-114 . . . . 6234 1 26 no SP D2AA19 . "RecName: Full=Lipid A palmitoyltransferase PagP; AltName: Full=Lipid A acylation protein; Flags: Precursor [Shigella flexneri 2" . . . . . 94.71 186 99.38 99.38 4.15e-114 . . . . 6234 1 27 no SP E0J1Q4 . "RecName: Full=Lipid A palmitoyltransferase PagP; AltName: Full=Lipid A acylation protein; Flags: Precursor [Escherichia coli W]" . . . . . 94.71 186 99.38 99.38 4.15e-114 . . . . 6234 1 28 no SP E8Y6Y6 . "RecName: Full=Lipid A palmitoyltransferase PagP; AltName: Full=Lipid A acylation protein; Flags: Precursor [Escherichia coli KO" . . . . . 94.71 186 99.38 99.38 4.15e-114 . . . . 6234 1 29 no SP P37001 . "RecName: Full=Lipid A palmitoyltransferase PagP; AltName: Full=Antimicrobial peptide resistance; AltName: Full=Lipid A acylatio" . . . . . 94.71 186 100.00 100.00 1.67e-115 . . . . 6234 1 30 no SP Q0T6N3 . "RecName: Full=Lipid A palmitoyltransferase PagP; AltName: Full=Lipid A acylation protein; Flags: Precursor [Shigella flexneri 5" . . . . . 94.71 186 99.38 99.38 4.15e-114 . . . . 6234 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PagP common 6234 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 . 6234 1 2 . ASN . 6234 1 3 . ALA . 6234 1 4 . ASP . 6234 1 5 . GLU . 6234 1 6 . TRP . 6234 1 7 . MET . 6234 1 8 . THR . 6234 1 9 . THR . 6234 1 10 . PHE . 6234 1 11 . ARG . 6234 1 12 . GLU . 6234 1 13 . ASN . 6234 1 14 . ILE . 6234 1 15 . ALA . 6234 1 16 . GLN . 6234 1 17 . THR . 6234 1 18 . TRP . 6234 1 19 . GLN . 6234 1 20 . GLN . 6234 1 21 . PRO . 6234 1 22 . GLU . 6234 1 23 . HIS . 6234 1 24 . TYR . 6234 1 25 . ASP . 6234 1 26 . LEU . 6234 1 27 . TYR . 6234 1 28 . ILE . 6234 1 29 . PRO . 6234 1 30 . ALA . 6234 1 31 . ILE . 6234 1 32 . THR . 6234 1 33 . TRP . 6234 1 34 . HIS . 6234 1 35 . ALA . 6234 1 36 . ARG . 6234 1 37 . PHE . 6234 1 38 . ALA . 6234 1 39 . TYR . 6234 1 40 . ASP . 6234 1 41 . LYS . 6234 1 42 . GLU . 6234 1 43 . LYS . 6234 1 44 . THR . 6234 1 45 . ASP . 6234 1 46 . ARG . 6234 1 47 . TYR . 6234 1 48 . ASN . 6234 1 49 . GLU . 6234 1 50 . ARG . 6234 1 51 . PRO . 6234 1 52 . TRP . 6234 1 53 . GLY . 6234 1 54 . GLY . 6234 1 55 . GLY . 6234 1 56 . PHE . 6234 1 57 . GLY . 6234 1 58 . LEU . 6234 1 59 . SER . 6234 1 60 . ARG . 6234 1 61 . TRP . 6234 1 62 . ASP . 6234 1 63 . GLU . 6234 1 64 . LYS . 6234 1 65 . GLY . 6234 1 66 . ASN . 6234 1 67 . TRP . 6234 1 68 . HIS . 6234 1 69 . GLY . 6234 1 70 . LEU . 6234 1 71 . TYR . 6234 1 72 . ALA . 6234 1 73 . MET . 6234 1 74 . ALA . 6234 1 75 . PHE . 6234 1 76 . LYS . 6234 1 77 . ASP . 6234 1 78 . SER . 6234 1 79 . TRP . 6234 1 80 . ASN . 6234 1 81 . LYS . 6234 1 82 . TRP . 6234 1 83 . GLU . 6234 1 84 . PRO . 6234 1 85 . ILE . 6234 1 86 . ALA . 6234 1 87 . GLY . 6234 1 88 . TYR . 6234 1 89 . GLY . 6234 1 90 . TRP . 6234 1 91 . GLU . 6234 1 92 . SER . 6234 1 93 . THR . 6234 1 94 . TRP . 6234 1 95 . ARG . 6234 1 96 . PRO . 6234 1 97 . LEU . 6234 1 98 . ALA . 6234 1 99 . ASP . 6234 1 100 . GLU . 6234 1 101 . ASN . 6234 1 102 . PHE . 6234 1 103 . HIS . 6234 1 104 . LEU . 6234 1 105 . GLY . 6234 1 106 . LEU . 6234 1 107 . GLY . 6234 1 108 . PHE . 6234 1 109 . THR . 6234 1 110 . ALA . 6234 1 111 . GLY . 6234 1 112 . VAL . 6234 1 113 . THR . 6234 1 114 . ALA . 6234 1 115 . ARG . 6234 1 116 . ASP . 6234 1 117 . ASN . 6234 1 118 . TRP . 6234 1 119 . ASN . 6234 1 120 . TYR . 6234 1 121 . ILE . 6234 1 122 . PRO . 6234 1 123 . LEU . 6234 1 124 . PRO . 6234 1 125 . VAL . 6234 1 126 . LEU . 6234 1 127 . LEU . 6234 1 128 . PRO . 6234 1 129 . LEU . 6234 1 130 . ALA . 6234 1 131 . SER . 6234 1 132 . VAL . 6234 1 133 . GLY . 6234 1 134 . TYR . 6234 1 135 . GLY . 6234 1 136 . PRO . 6234 1 137 . VAL . 6234 1 138 . THR . 6234 1 139 . PHE . 6234 1 140 . GLN . 6234 1 141 . MET . 6234 1 142 . THR . 6234 1 143 . TYR . 6234 1 144 . ILE . 6234 1 145 . PRO . 6234 1 146 . GLY . 6234 1 147 . THR . 6234 1 148 . TYR . 6234 1 149 . ASN . 6234 1 150 . ASN . 6234 1 151 . GLY . 6234 1 152 . ASN . 6234 1 153 . VAL . 6234 1 154 . TYR . 6234 1 155 . PHE . 6234 1 156 . ALA . 6234 1 157 . TRP . 6234 1 158 . MET . 6234 1 159 . ARG . 6234 1 160 . PHE . 6234 1 161 . GLN . 6234 1 162 . PHE . 6234 1 163 . LEU . 6234 1 164 . GLU . 6234 1 165 . HIS . 6234 1 166 . HIS . 6234 1 167 . HIS . 6234 1 168 . HIS . 6234 1 169 . HIS . 6234 1 170 . HIS . 6234 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 6234 1 . ASN 2 2 6234 1 . ALA 3 3 6234 1 . ASP 4 4 6234 1 . GLU 5 5 6234 1 . TRP 6 6 6234 1 . MET 7 7 6234 1 . THR 8 8 6234 1 . THR 9 9 6234 1 . PHE 10 10 6234 1 . ARG 11 11 6234 1 . GLU 12 12 6234 1 . ASN 13 13 6234 1 . ILE 14 14 6234 1 . ALA 15 15 6234 1 . GLN 16 16 6234 1 . THR 17 17 6234 1 . TRP 18 18 6234 1 . GLN 19 19 6234 1 . GLN 20 20 6234 1 . PRO 21 21 6234 1 . GLU 22 22 6234 1 . HIS 23 23 6234 1 . TYR 24 24 6234 1 . ASP 25 25 6234 1 . LEU 26 26 6234 1 . TYR 27 27 6234 1 . ILE 28 28 6234 1 . PRO 29 29 6234 1 . ALA 30 30 6234 1 . ILE 31 31 6234 1 . THR 32 32 6234 1 . TRP 33 33 6234 1 . HIS 34 34 6234 1 . ALA 35 35 6234 1 . ARG 36 36 6234 1 . PHE 37 37 6234 1 . ALA 38 38 6234 1 . TYR 39 39 6234 1 . ASP 40 40 6234 1 . LYS 41 41 6234 1 . GLU 42 42 6234 1 . LYS 43 43 6234 1 . THR 44 44 6234 1 . ASP 45 45 6234 1 . ARG 46 46 6234 1 . TYR 47 47 6234 1 . ASN 48 48 6234 1 . GLU 49 49 6234 1 . ARG 50 50 6234 1 . PRO 51 51 6234 1 . TRP 52 52 6234 1 . GLY 53 53 6234 1 . GLY 54 54 6234 1 . GLY 55 55 6234 1 . PHE 56 56 6234 1 . GLY 57 57 6234 1 . LEU 58 58 6234 1 . SER 59 59 6234 1 . ARG 60 60 6234 1 . TRP 61 61 6234 1 . ASP 62 62 6234 1 . GLU 63 63 6234 1 . LYS 64 64 6234 1 . GLY 65 65 6234 1 . ASN 66 66 6234 1 . TRP 67 67 6234 1 . HIS 68 68 6234 1 . GLY 69 69 6234 1 . LEU 70 70 6234 1 . TYR 71 71 6234 1 . ALA 72 72 6234 1 . MET 73 73 6234 1 . ALA 74 74 6234 1 . PHE 75 75 6234 1 . LYS 76 76 6234 1 . ASP 77 77 6234 1 . SER 78 78 6234 1 . TRP 79 79 6234 1 . ASN 80 80 6234 1 . LYS 81 81 6234 1 . TRP 82 82 6234 1 . GLU 83 83 6234 1 . PRO 84 84 6234 1 . ILE 85 85 6234 1 . ALA 86 86 6234 1 . GLY 87 87 6234 1 . TYR 88 88 6234 1 . GLY 89 89 6234 1 . TRP 90 90 6234 1 . GLU 91 91 6234 1 . SER 92 92 6234 1 . THR 93 93 6234 1 . TRP 94 94 6234 1 . ARG 95 95 6234 1 . PRO 96 96 6234 1 . LEU 97 97 6234 1 . ALA 98 98 6234 1 . ASP 99 99 6234 1 . GLU 100 100 6234 1 . ASN 101 101 6234 1 . PHE 102 102 6234 1 . HIS 103 103 6234 1 . LEU 104 104 6234 1 . GLY 105 105 6234 1 . LEU 106 106 6234 1 . GLY 107 107 6234 1 . PHE 108 108 6234 1 . THR 109 109 6234 1 . ALA 110 110 6234 1 . GLY 111 111 6234 1 . VAL 112 112 6234 1 . THR 113 113 6234 1 . ALA 114 114 6234 1 . ARG 115 115 6234 1 . ASP 116 116 6234 1 . ASN 117 117 6234 1 . TRP 118 118 6234 1 . ASN 119 119 6234 1 . TYR 120 120 6234 1 . ILE 121 121 6234 1 . PRO 122 122 6234 1 . LEU 123 123 6234 1 . PRO 124 124 6234 1 . VAL 125 125 6234 1 . LEU 126 126 6234 1 . LEU 127 127 6234 1 . PRO 128 128 6234 1 . LEU 129 129 6234 1 . ALA 130 130 6234 1 . SER 131 131 6234 1 . VAL 132 132 6234 1 . GLY 133 133 6234 1 . TYR 134 134 6234 1 . GLY 135 135 6234 1 . PRO 136 136 6234 1 . VAL 137 137 6234 1 . THR 138 138 6234 1 . PHE 139 139 6234 1 . GLN 140 140 6234 1 . MET 141 141 6234 1 . THR 142 142 6234 1 . TYR 143 143 6234 1 . ILE 144 144 6234 1 . PRO 145 145 6234 1 . GLY 146 146 6234 1 . THR 147 147 6234 1 . TYR 148 148 6234 1 . ASN 149 149 6234 1 . ASN 150 150 6234 1 . GLY 151 151 6234 1 . ASN 152 152 6234 1 . VAL 153 153 6234 1 . TYR 154 154 6234 1 . PHE 155 155 6234 1 . ALA 156 156 6234 1 . TRP 157 157 6234 1 . MET 158 158 6234 1 . ARG 159 159 6234 1 . PHE 160 160 6234 1 . GLN 161 161 6234 1 . PHE 162 162 6234 1 . LEU 163 163 6234 1 . GLU 164 164 6234 1 . HIS 165 165 6234 1 . HIS 166 166 6234 1 . HIS 167 167 6234 1 . HIS 168 168 6234 1 . HIS 169 169 6234 1 . HIS 170 170 6234 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6234 _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 $PagP . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6234 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 6234 _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 $PagP . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6234 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6234 _Sample.ID 1 _Sample.Type micelle _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 PagP '[U-13C; U-15N; U-2H]' . . 1 $PagP . . 1.0 . . mM . . . . 6234 1 2 CYFOS-7 . . . . . . . . . . mM . . . . 6234 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 6234 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 6234 1 temperature 318 . K 6234 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer1 _NMR_spectrometer.Entry_ID 6234 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer2 _NMR_spectrometer.Entry_ID 6234 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6234 _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 spectrometer1 Varian INOVA . 600 . . . 6234 1 2 spectrometer2 Varian INOVA . 800 . . . 6234 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 6234 _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 . . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6234 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6234 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '1H: water(shift value 4.5819 at 45 degrees)' 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 water protons . . . . ppm 4.5819 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 6234 1 N 15 urea nitrogen . . . . ppm 78.98 external indirect . . . . 1 $entry_citation . . 1 $entry_citation 6234 1 C 13 acetate 'methyl carbon' . . . . ppm 25.85 external indirect . . . . 1 $entry_citation . . 1 $entry_citation 6234 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_PagPin_CYFOS-7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode PagPin_CYFOS-7 _Assigned_chem_shift_list.Entry_ID 6234 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The protein was uniformly deuterated (except at exchangeable sites). Deuteration will change the chemical shift values. ; _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 . 6234 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASN CA C 13 52.021 0.1 . 1 . . . . . . . . 6234 1 2 . 1 1 2 2 ASN CB C 13 38.482 0.1 . 1 . . . . . . . . 6234 1 3 . 1 1 3 3 ALA N N 15 125.845 0.1 . 1 . . . . . . . . 6234 1 4 . 1 1 3 3 ALA H H 1 8.874 0.01 . 1 . . . . . . . . 6234 1 5 . 1 1 3 3 ALA CA C 13 54.956 0.1 . 1 . . . . . . . . 6234 1 6 . 1 1 3 3 ALA CB C 13 17.903 0.1 . 1 . . . . . . . . 6234 1 7 . 1 1 4 4 ASP N N 15 117.487 0.1 . 1 . . . . . . . . 6234 1 8 . 1 1 4 4 ASP H H 1 8.241 0.01 . 1 . . . . . . . . 6234 1 9 . 1 1 4 4 ASP CA C 13 56.884 0.1 . 1 . . . . . . . . 6234 1 10 . 1 1 4 4 ASP CB C 13 39.736 0.1 . 1 . . . . . . . . 6234 1 11 . 1 1 5 5 GLU N N 15 120.872 0.1 . 1 . . . . . . . . 6234 1 12 . 1 1 5 5 GLU H H 1 7.890 0.01 . 1 . . . . . . . . 6234 1 13 . 1 1 5 5 GLU CA C 13 58.305 0.1 . 1 . . . . . . . . 6234 1 14 . 1 1 5 5 GLU CB C 13 28.740 0.1 . 1 . . . . . . . . 6234 1 15 . 1 1 6 6 TRP N N 15 122.222 0.1 . 1 . . . . . . . . 6234 1 16 . 1 1 6 6 TRP H H 1 7.826 0.01 . 1 . . . . . . . . 6234 1 17 . 1 1 6 6 TRP CA C 13 60.441 0.1 . 1 . . . . . . . . 6234 1 18 . 1 1 6 6 TRP CB C 13 28.452 0.1 . 1 . . . . . . . . 6234 1 19 . 1 1 7 7 MET N N 15 118.993 0.1 . 1 . . . . . . . . 6234 1 20 . 1 1 7 7 MET H H 1 8.334 0.01 . 1 . . . . . . . . 6234 1 21 . 1 1 7 7 MET CA C 13 58.700 0.1 . 1 . . . . . . . . 6234 1 22 . 1 1 7 7 MET CB C 13 31.515 0.1 . 1 . . . . . . . . 6234 1 23 . 1 1 8 8 THR N N 15 116.875 0.1 . 1 . . . . . . . . 6234 1 24 . 1 1 8 8 THR H H 1 8.033 0.01 . 1 . . . . . . . . 6234 1 25 . 1 1 8 8 THR CA C 13 66.508 0.1 . 1 . . . . . . . . 6234 1 26 . 1 1 8 8 THR CB C 13 68.102 0.1 . 1 . . . . . . . . 6234 1 27 . 1 1 9 9 THR N N 15 119.988 0.1 . 1 . . . . . . . . 6234 1 28 . 1 1 9 9 THR H H 1 7.781 0.01 . 1 . . . . . . . . 6234 1 29 . 1 1 9 9 THR CA C 13 66.521 0.1 . 1 . . . . . . . . 6234 1 30 . 1 1 9 9 THR CB C 13 67.844 0.1 . 1 . . . . . . . . 6234 1 31 . 1 1 10 10 PHE N N 15 122.188 0.1 . 1 . . . . . . . . 6234 1 32 . 1 1 10 10 PHE H H 1 8.100 0.01 . 1 . . . . . . . . 6234 1 33 . 1 1 10 10 PHE CA C 13 60.591 0.1 . 1 . . . . . . . . 6234 1 34 . 1 1 10 10 PHE CB C 13 38.540 0.1 . 1 . . . . . . . . 6234 1 35 . 1 1 11 11 ARG N N 15 118.356 0.1 . 1 . . . . . . . . 6234 1 36 . 1 1 11 11 ARG H H 1 8.177 0.01 . 1 . . . . . . . . 6234 1 37 . 1 1 11 11 ARG CA C 13 59.762 0.1 . 1 . . . . . . . . 6234 1 38 . 1 1 11 11 ARG CB C 13 29.219 0.1 . 1 . . . . . . . . 6234 1 39 . 1 1 12 12 GLU N N 15 119.028 0.1 . 1 . . . . . . . . 6234 1 40 . 1 1 12 12 GLU H H 1 8.283 0.01 . 1 . . . . . . . . 6234 1 41 . 1 1 12 12 GLU CA C 13 58.564 0.1 . 1 . . . . . . . . 6234 1 42 . 1 1 12 12 GLU CB C 13 28.055 0.1 . 1 . . . . . . . . 6234 1 43 . 1 1 13 13 ASN N N 15 120.009 0.1 . 1 . . . . . . . . 6234 1 44 . 1 1 13 13 ASN H H 1 8.254 0.01 . 1 . . . . . . . . 6234 1 45 . 1 1 13 13 ASN CA C 13 55.171 0.1 . 1 . . . . . . . . 6234 1 46 . 1 1 13 13 ASN CB C 13 37.286 0.1 . 1 . . . . . . . . 6234 1 47 . 1 1 14 14 ILE N N 15 124.971 0.1 . 1 . . . . . . . . 6234 1 48 . 1 1 14 14 ILE H H 1 7.838 0.01 . 1 . . . . . . . . 6234 1 49 . 1 1 14 14 ILE CA C 13 65.829 0.1 . 1 . . . . . . . . 6234 1 50 . 1 1 14 14 ILE CB C 13 37.000 0.1 . 1 . . . . . . . . 6234 1 51 . 1 1 15 15 ALA N N 15 123.172 0.1 . 1 . . . . . . . . 6234 1 52 . 1 1 15 15 ALA H H 1 8.201 0.01 . 1 . . . . . . . . 6234 1 53 . 1 1 15 15 ALA CA C 13 55.439 0.1 . 1 . . . . . . . . 6234 1 54 . 1 1 15 15 ALA CB C 13 17.479 0.1 . 1 . . . . . . . . 6234 1 55 . 1 1 16 16 GLN N N 15 115.822 0.1 . 1 . . . . . . . . 6234 1 56 . 1 1 16 16 GLN H H 1 8.425 0.01 . 1 . . . . . . . . 6234 1 57 . 1 1 16 16 GLN CA C 13 58.298 0.1 . 1 . . . . . . . . 6234 1 58 . 1 1 16 16 GLN CB C 13 27.744 0.1 . 1 . . . . . . . . 6234 1 59 . 1 1 17 17 THR N N 15 116.541 0.1 . 1 . . . . . . . . 6234 1 60 . 1 1 17 17 THR H H 1 7.271 0.01 . 1 . . . . . . . . 6234 1 61 . 1 1 17 17 THR CA C 13 66.849 0.1 . 1 . . . . . . . . 6234 1 62 . 1 1 17 17 THR CB C 13 67.536 0.1 . 1 . . . . . . . . 6234 1 63 . 1 1 18 18 TRP N N 15 117.814 0.1 . 1 . . . . . . . . 6234 1 64 . 1 1 18 18 TRP H H 1 7.209 0.01 . 1 . . . . . . . . 6234 1 65 . 1 1 18 18 TRP CA C 13 58.201 0.1 . 1 . . . . . . . . 6234 1 66 . 1 1 18 18 TRP CB C 13 29.903 0.1 . 1 . . . . . . . . 6234 1 67 . 1 1 19 19 GLN N N 15 112.658 0.1 . 1 . . . . . . . . 6234 1 68 . 1 1 19 19 GLN H H 1 8.226 0.01 . 1 . . . . . . . . 6234 1 69 . 1 1 19 19 GLN CA C 13 57.587 0.1 . 1 . . . . . . . . 6234 1 70 . 1 1 19 19 GLN CB C 13 28.832 0.1 . 1 . . . . . . . . 6234 1 71 . 1 1 20 20 GLN N N 15 116.844 0.1 . 1 . . . . . . . . 6234 1 72 . 1 1 20 20 GLN H H 1 7.740 0.01 . 1 . . . . . . . . 6234 1 73 . 1 1 20 20 GLN CA C 13 52.562 0.1 . 1 . . . . . . . . 6234 1 74 . 1 1 20 20 GLN CB C 13 28.608 0.1 . 1 . . . . . . . . 6234 1 75 . 1 1 21 21 PRO CA C 13 63.286 0.1 . 1 . . . . . . . . 6234 1 76 . 1 1 21 21 PRO CB C 13 31.078 0.1 . 1 . . . . . . . . 6234 1 77 . 1 1 22 22 GLU N N 15 118.798 0.1 . 1 . . . . . . . . 6234 1 78 . 1 1 22 22 GLU H H 1 8.236 0.01 . 1 . . . . . . . . 6234 1 79 . 1 1 22 22 GLU CA C 13 55.825 0.1 . 1 . . . . . . . . 6234 1 80 . 1 1 22 22 GLU CB C 13 32.456 0.1 . 1 . . . . . . . . 6234 1 81 . 1 1 23 23 HIS N N 15 114.613 0.1 . 1 . . . . . . . . 6234 1 82 . 1 1 23 23 HIS H H 1 8.007 0.01 . 1 . . . . . . . . 6234 1 83 . 1 1 23 23 HIS CA C 13 53.584 0.1 . 1 . . . . . . . . 6234 1 84 . 1 1 23 23 HIS CB C 13 32.259 0.1 . 1 . . . . . . . . 6234 1 85 . 1 1 24 24 TYR N N 15 119.725 0.1 . 1 . . . . . . . . 6234 1 86 . 1 1 24 24 TYR H H 1 8.325 0.01 . 1 . . . . . . . . 6234 1 87 . 1 1 24 24 TYR CA C 13 55.379 0.1 . 1 . . . . . . . . 6234 1 88 . 1 1 24 24 TYR CB C 13 39.896 0.1 . 1 . . . . . . . . 6234 1 89 . 1 1 25 25 ASP N N 15 120.594 0.1 . 1 . . . . . . . . 6234 1 90 . 1 1 25 25 ASP H H 1 8.811 0.01 . 1 . . . . . . . . 6234 1 91 . 1 1 25 25 ASP CA C 13 55.437 0.1 . 1 . . . . . . . . 6234 1 92 . 1 1 25 25 ASP CB C 13 39.802 0.1 . 1 . . . . . . . . 6234 1 93 . 1 1 26 26 LEU N N 15 122.202 0.1 . 1 . . . . . . . . 6234 1 94 . 1 1 26 26 LEU H H 1 9.082 0.01 . 1 . . . . . . . . 6234 1 95 . 1 1 26 26 LEU CA C 13 53.237 0.1 . 1 . . . . . . . . 6234 1 96 . 1 1 26 26 LEU CB C 13 45.495 0.1 . 1 . . . . . . . . 6234 1 97 . 1 1 27 27 TYR N N 15 125.410 0.1 . 1 . . . . . . . . 6234 1 98 . 1 1 27 27 TYR H H 1 8.615 0.01 . 1 . . . . . . . . 6234 1 99 . 1 1 27 27 TYR CA C 13 56.984 0.1 . 1 . . . . . . . . 6234 1 100 . 1 1 27 27 TYR CB C 13 39.879 0.1 . 1 . . . . . . . . 6234 1 101 . 1 1 28 28 ILE N N 15 120.609 0.1 . 1 . . . . . . . . 6234 1 102 . 1 1 28 28 ILE H H 1 9.091 0.01 . 1 . . . . . . . . 6234 1 103 . 1 1 28 28 ILE CA C 13 56.831 0.1 . 1 . . . . . . . . 6234 1 104 . 1 1 28 28 ILE CB C 13 40.276 0.1 . 1 . . . . . . . . 6234 1 105 . 1 1 29 29 PRO CA C 13 56.959 0.1 . 1 . . . . . . . . 6234 1 106 . 1 1 37 37 PHE N N 15 120.818 0.1 . 1 . . . . . . . . 6234 1 107 . 1 1 37 37 PHE H H 1 7.982 0.01 . 1 . . . . . . . . 6234 1 108 . 1 1 37 37 PHE CA C 13 57.428 0.1 . 1 . . . . . . . . 6234 1 109 . 1 1 37 37 PHE CB C 13 38.118 0.1 . 1 . . . . . . . . 6234 1 110 . 1 1 38 38 ALA N N 15 124.581 0.1 . 1 . . . . . . . . 6234 1 111 . 1 1 38 38 ALA H H 1 7.747 0.01 . 1 . . . . . . . . 6234 1 112 . 1 1 38 38 ALA CA C 13 51.860 0.1 . 1 . . . . . . . . 6234 1 113 . 1 1 38 38 ALA CB C 13 18.916 0.1 . 1 . . . . . . . . 6234 1 114 . 1 1 39 39 TYR N N 15 119.375 0.1 . 1 . . . . . . . . 6234 1 115 . 1 1 39 39 TYR H H 1 7.680 0.01 . 1 . . . . . . . . 6234 1 116 . 1 1 39 39 TYR CA C 13 57.669 0.1 . 1 . . . . . . . . 6234 1 117 . 1 1 39 39 TYR CB C 13 37.917 0.1 . 1 . . . . . . . . 6234 1 118 . 1 1 40 40 ASP N N 15 122.214 0.1 . 1 . . . . . . . . 6234 1 119 . 1 1 40 40 ASP H H 1 8.000 0.01 . 1 . . . . . . . . 6234 1 120 . 1 1 40 40 ASP CA C 13 53.712 0.1 . 1 . . . . . . . . 6234 1 121 . 1 1 40 40 ASP CB C 13 40.563 0.1 . 1 . . . . . . . . 6234 1 122 . 1 1 41 41 LYS N N 15 122.225 0.1 . 1 . . . . . . . . 6234 1 123 . 1 1 41 41 LYS H H 1 7.901 0.01 . 1 . . . . . . . . 6234 1 124 . 1 1 41 41 LYS CA C 13 56.525 0.1 . 1 . . . . . . . . 6234 1 125 . 1 1 41 41 LYS CB C 13 31.889 0.1 . 1 . . . . . . . . 6234 1 126 . 1 1 42 42 GLU N N 15 120.238 0.1 . 1 . . . . . . . . 6234 1 127 . 1 1 42 42 GLU H H 1 8.192 0.01 . 1 . . . . . . . . 6234 1 128 . 1 1 42 42 GLU CA C 13 56.438 0.1 . 1 . . . . . . . . 6234 1 129 . 1 1 42 42 GLU CB C 13 29.186 0.1 . 1 . . . . . . . . 6234 1 130 . 1 1 43 43 LYS N N 15 121.623 0.1 . 1 . . . . . . . . 6234 1 131 . 1 1 43 43 LYS H H 1 7.926 0.01 . 1 . . . . . . . . 6234 1 132 . 1 1 43 43 LYS CA C 13 56.061 0.1 . 1 . . . . . . . . 6234 1 133 . 1 1 43 43 LYS CB C 13 31.957 0.1 . 1 . . . . . . . . 6234 1 134 . 1 1 44 44 THR N N 15 115.214 0.1 . 1 . . . . . . . . 6234 1 135 . 1 1 44 44 THR H H 1 7.895 0.01 . 1 . . . . . . . . 6234 1 136 . 1 1 44 44 THR CA C 13 61.516 0.1 . 1 . . . . . . . . 6234 1 137 . 1 1 44 44 THR CB C 13 69.327 0.1 . 1 . . . . . . . . 6234 1 138 . 1 1 45 45 ASP N N 15 123.004 0.1 . 1 . . . . . . . . 6234 1 139 . 1 1 45 45 ASP H H 1 8.107 0.01 . 1 . . . . . . . . 6234 1 140 . 1 1 45 45 ASP CA C 13 53.967 0.1 . 1 . . . . . . . . 6234 1 141 . 1 1 45 45 ASP CB C 13 40.678 0.1 . 1 . . . . . . . . 6234 1 142 . 1 1 46 46 ARG N N 15 121.036 0.1 . 1 . . . . . . . . 6234 1 143 . 1 1 46 46 ARG H H 1 7.997 0.01 . 1 . . . . . . . . 6234 1 144 . 1 1 46 46 ARG CA C 13 55.949 0.1 . 1 . . . . . . . . 6234 1 145 . 1 1 46 46 ARG CB C 13 29.948 0.1 . 1 . . . . . . . . 6234 1 146 . 1 1 47 47 TYR N N 15 120.818 0.1 . 1 . . . . . . . . 6234 1 147 . 1 1 47 47 TYR H H 1 7.982 0.01 . 1 . . . . . . . . 6234 1 148 . 1 1 47 47 TYR CA C 13 57.428 0.1 . 1 . . . . . . . . 6234 1 149 . 1 1 47 47 TYR CB C 13 38.118 0.1 . 1 . . . . . . . . 6234 1 150 . 1 1 48 48 ASN N N 15 120.625 0.1 . 1 . . . . . . . . 6234 1 151 . 1 1 48 48 ASN H H 1 8.178 0.01 . 1 . . . . . . . . 6234 1 152 . 1 1 48 48 ASN CA C 13 52.752 0.1 . 1 . . . . . . . . 6234 1 153 . 1 1 48 48 ASN CB C 13 38.989 0.1 . 1 . . . . . . . . 6234 1 154 . 1 1 49 49 GLU N N 15 121.411 0.1 . 1 . . . . . . . . 6234 1 155 . 1 1 49 49 GLU H H 1 8.171 0.01 . 1 . . . . . . . . 6234 1 156 . 1 1 49 49 GLU CA C 13 55.560 0.1 . 1 . . . . . . . . 6234 1 157 . 1 1 49 49 GLU CB C 13 30.136 0.1 . 1 . . . . . . . . 6234 1 158 . 1 1 54 54 GLY N N 15 104.066 0.1 . 1 . . . . . . . . 6234 1 159 . 1 1 54 54 GLY H H 1 8.040 0.01 . 1 . . . . . . . . 6234 1 160 . 1 1 54 54 GLY CA C 13 44.819 0.1 . 1 . . . . . . . . 6234 1 161 . 1 1 55 55 GLY N N 15 105.682 0.1 . 1 . . . . . . . . 6234 1 162 . 1 1 55 55 GLY H H 1 8.413 0.01 . 1 . . . . . . . . 6234 1 163 . 1 1 55 55 GLY CA C 13 46.368 0.1 . 1 . . . . . . . . 6234 1 164 . 1 1 56 56 PHE N N 15 119.118 0.1 . 1 . . . . . . . . 6234 1 165 . 1 1 56 56 PHE H H 1 8.808 0.01 . 1 . . . . . . . . 6234 1 166 . 1 1 56 56 PHE CA C 13 55.369 0.1 . 1 . . . . . . . . 6234 1 167 . 1 1 56 56 PHE CB C 13 44.028 0.1 . 1 . . . . . . . . 6234 1 168 . 1 1 57 57 GLY N N 15 107.807 0.1 . 1 . . . . . . . . 6234 1 169 . 1 1 57 57 GLY H H 1 8.930 0.01 . 1 . . . . . . . . 6234 1 170 . 1 1 57 57 GLY CA C 13 46.623 0.1 . 1 . . . . . . . . 6234 1 171 . 1 1 58 58 LEU N N 15 118.158 0.1 . 1 . . . . . . . . 6234 1 172 . 1 1 58 58 LEU H H 1 8.928 0.01 . 1 . . . . . . . . 6234 1 173 . 1 1 58 58 LEU CA C 13 52.967 0.1 . 1 . . . . . . . . 6234 1 174 . 1 1 58 58 LEU CB C 13 45.087 0.1 . 1 . . . . . . . . 6234 1 175 . 1 1 59 59 SER N N 15 114.628 0.1 . 1 . . . . . . . . 6234 1 176 . 1 1 59 59 SER H H 1 8.662 0.01 . 1 . . . . . . . . 6234 1 177 . 1 1 59 59 SER CA C 13 57.408 0.1 . 1 . . . . . . . . 6234 1 178 . 1 1 59 59 SER CB C 13 65.505 0.1 . 1 . . . . . . . . 6234 1 179 . 1 1 60 60 ARG N N 15 116.817 0.1 . 1 . . . . . . . . 6234 1 180 . 1 1 60 60 ARG H H 1 8.731 0.01 . 1 . . . . . . . . 6234 1 181 . 1 1 60 60 ARG CA C 13 54.667 0.1 . 1 . . . . . . . . 6234 1 182 . 1 1 60 60 ARG CB C 13 32.081 0.1 . 1 . . . . . . . . 6234 1 183 . 1 1 61 61 TRP N N 15 121.128 0.1 . 1 . . . . . . . . 6234 1 184 . 1 1 61 61 TRP H H 1 8.262 0.01 . 1 . . . . . . . . 6234 1 185 . 1 1 61 61 TRP CA C 13 54.344 0.1 . 1 . . . . . . . . 6234 1 186 . 1 1 61 61 TRP CB C 13 29.600 0.1 . 1 . . . . . . . . 6234 1 187 . 1 1 62 62 ASP N N 15 123.596 0.1 . 1 . . . . . . . . 6234 1 188 . 1 1 62 62 ASP H H 1 9.282 0.01 . 1 . . . . . . . . 6234 1 189 . 1 1 62 62 ASP CA C 13 52.226 0.1 . 1 . . . . . . . . 6234 1 190 . 1 1 62 62 ASP CB C 13 41.358 0.1 . 1 . . . . . . . . 6234 1 191 . 1 1 63 63 GLU N N 15 118.808 0.1 . 1 . . . . . . . . 6234 1 192 . 1 1 63 63 GLU H H 1 8.999 0.01 . 1 . . . . . . . . 6234 1 193 . 1 1 63 63 GLU CA C 13 58.697 0.1 . 1 . . . . . . . . 6234 1 194 . 1 1 63 63 GLU CB C 13 28.134 0.1 . 1 . . . . . . . . 6234 1 195 . 1 1 64 64 LYS N N 15 119.607 0.1 . 1 . . . . . . . . 6234 1 196 . 1 1 64 64 LYS H H 1 8.016 0.01 . 1 . . . . . . . . 6234 1 197 . 1 1 64 64 LYS CA C 13 56.173 0.1 . 1 . . . . . . . . 6234 1 198 . 1 1 64 64 LYS CB C 13 32.126 0.1 . 1 . . . . . . . . 6234 1 199 . 1 1 65 65 GLY N N 15 108.529 0.1 . 1 . . . . . . . . 6234 1 200 . 1 1 65 65 GLY H H 1 8.261 0.01 . 1 . . . . . . . . 6234 1 201 . 1 1 65 65 GLY CA C 13 44.430 0.1 . 1 . . . . . . . . 6234 1 202 . 1 1 66 66 ASN N N 15 120.955 0.1 . 1 . . . . . . . . 6234 1 203 . 1 1 66 66 ASN H H 1 8.356 0.01 . 1 . . . . . . . . 6234 1 204 . 1 1 66 66 ASN CA C 13 52.210 0.1 . 1 . . . . . . . . 6234 1 205 . 1 1 66 66 ASN CB C 13 37.923 0.1 . 1 . . . . . . . . 6234 1 206 . 1 1 67 67 TRP N N 15 123.348 0.1 . 1 . . . . . . . . 6234 1 207 . 1 1 67 67 TRP H H 1 7.587 0.01 . 1 . . . . . . . . 6234 1 208 . 1 1 67 67 TRP CA C 13 58.472 0.1 . 1 . . . . . . . . 6234 1 209 . 1 1 67 67 TRP CB C 13 30.112 0.1 . 1 . . . . . . . . 6234 1 210 . 1 1 68 68 HIS N N 15 122.995 0.1 . 1 . . . . . . . . 6234 1 211 . 1 1 68 68 HIS H H 1 7.220 0.01 . 1 . . . . . . . . 6234 1 212 . 1 1 68 68 HIS CA C 13 53.631 0.1 . 1 . . . . . . . . 6234 1 213 . 1 1 68 68 HIS CB C 13 34.647 0.1 . 1 . . . . . . . . 6234 1 214 . 1 1 69 69 GLY N N 15 107.702 0.1 . 1 . . . . . . . . 6234 1 215 . 1 1 69 69 GLY H H 1 8.218 0.01 . 1 . . . . . . . . 6234 1 216 . 1 1 69 69 GLY CA C 13 43.757 0.1 . 1 . . . . . . . . 6234 1 217 . 1 1 70 70 LEU N N 15 122.607 0.1 . 1 . . . . . . . . 6234 1 218 . 1 1 70 70 LEU H H 1 8.825 0.01 . 1 . . . . . . . . 6234 1 219 . 1 1 70 70 LEU CA C 13 52.802 0.1 . 1 . . . . . . . . 6234 1 220 . 1 1 70 70 LEU CB C 13 44.989 0.1 . 1 . . . . . . . . 6234 1 221 . 1 1 71 71 TYR N N 15 119.734 0.1 . 1 . . . . . . . . 6234 1 222 . 1 1 71 71 TYR H H 1 8.534 0.01 . 1 . . . . . . . . 6234 1 223 . 1 1 71 71 TYR CA C 13 55.638 0.1 . 1 . . . . . . . . 6234 1 224 . 1 1 71 71 TYR CB C 13 41.209 0.1 . 1 . . . . . . . . 6234 1 225 . 1 1 72 72 ALA N N 15 120.417 0.1 . 1 . . . . . . . . 6234 1 226 . 1 1 72 72 ALA H H 1 8.620 0.01 . 1 . . . . . . . . 6234 1 227 . 1 1 72 72 ALA CA C 13 50.759 0.1 . 1 . . . . . . . . 6234 1 228 . 1 1 72 72 ALA CB C 13 20.615 0.1 . 1 . . . . . . . . 6234 1 229 . 1 1 73 73 MET N N 15 118.841 0.1 . 1 . . . . . . . . 6234 1 230 . 1 1 73 73 MET H H 1 9.109 0.01 . 1 . . . . . . . . 6234 1 231 . 1 1 73 73 MET CA C 13 53.499 0.1 . 1 . . . . . . . . 6234 1 232 . 1 1 73 73 MET CB C 13 37.930 0.1 . 1 . . . . . . . . 6234 1 233 . 1 1 74 74 ALA N N 15 120.157 0.1 . 1 . . . . . . . . 6234 1 234 . 1 1 74 74 ALA H H 1 8.406 0.01 . 1 . . . . . . . . 6234 1 235 . 1 1 74 74 ALA CA C 13 51.298 0.1 . 1 . . . . . . . . 6234 1 236 . 1 1 74 74 ALA CB C 13 22.167 0.1 . 1 . . . . . . . . 6234 1 237 . 1 1 75 75 PHE N N 15 116.566 0.1 . 1 . . . . . . . . 6234 1 238 . 1 1 75 75 PHE H H 1 7.838 0.01 . 1 . . . . . . . . 6234 1 239 . 1 1 75 75 PHE CA C 13 55.063 0.1 . 1 . . . . . . . . 6234 1 240 . 1 1 75 75 PHE CB C 13 42.151 0.1 . 1 . . . . . . . . 6234 1 241 . 1 1 78 78 SER N N 15 114.245 0.1 . 1 . . . . . . . . 6234 1 242 . 1 1 78 78 SER H H 1 8.441 0.01 . 1 . . . . . . . . 6234 1 243 . 1 1 78 78 SER CA C 13 60.513 0.1 . 1 . . . . . . . . 6234 1 244 . 1 1 78 78 SER CB C 13 62.103 0.1 . 1 . . . . . . . . 6234 1 245 . 1 1 79 79 TRP N N 15 123.827 0.1 . 1 . . . . . . . . 6234 1 246 . 1 1 79 79 TRP H H 1 8.379 0.01 . 1 . . . . . . . . 6234 1 247 . 1 1 79 79 TRP CA C 13 56.686 0.1 . 1 . . . . . . . . 6234 1 248 . 1 1 79 79 TRP CB C 13 27.664 0.1 . 1 . . . . . . . . 6234 1 249 . 1 1 80 80 ASN N N 15 116.235 0.1 . 1 . . . . . . . . 6234 1 250 . 1 1 80 80 ASN H H 1 8.340 0.01 . 1 . . . . . . . . 6234 1 251 . 1 1 80 80 ASN CA C 13 54.109 0.1 . 1 . . . . . . . . 6234 1 252 . 1 1 80 80 ASN CB C 13 37.157 0.1 . 1 . . . . . . . . 6234 1 253 . 1 1 81 81 LYS N N 15 120.192 0.1 . 1 . . . . . . . . 6234 1 254 . 1 1 81 81 LYS H H 1 8.123 0.01 . 1 . . . . . . . . 6234 1 255 . 1 1 81 81 LYS CA C 13 53.720 0.1 . 1 . . . . . . . . 6234 1 256 . 1 1 81 81 LYS CB C 13 32.635 0.1 . 1 . . . . . . . . 6234 1 257 . 1 1 82 82 TRP N N 15 122.994 0.1 . 1 . . . . . . . . 6234 1 258 . 1 1 82 82 TRP H H 1 8.689 0.01 . 1 . . . . . . . . 6234 1 259 . 1 1 82 82 TRP CA C 13 57.523 0.1 . 1 . . . . . . . . 6234 1 260 . 1 1 84 84 PRO CA C 13 60.281 0.1 . 1 . . . . . . . . 6234 1 261 . 1 1 84 84 PRO CB C 13 32.785 0.1 . 1 . . . . . . . . 6234 1 262 . 1 1 85 85 ILE N N 15 122.323 0.1 . 1 . . . . . . . . 6234 1 263 . 1 1 85 85 ILE H H 1 9.205 0.01 . 1 . . . . . . . . 6234 1 264 . 1 1 85 85 ILE CA C 13 60.134 0.1 . 1 . . . . . . . . 6234 1 265 . 1 1 85 85 ILE CB C 13 41.070 0.1 . 1 . . . . . . . . 6234 1 266 . 1 1 86 86 ALA N N 15 128.164 0.1 . 1 . . . . . . . . 6234 1 267 . 1 1 86 86 ALA H H 1 8.295 0.01 . 1 . . . . . . . . 6234 1 268 . 1 1 86 86 ALA CA C 13 49.859 0.1 . 1 . . . . . . . . 6234 1 269 . 1 1 86 86 ALA CB C 13 20.826 0.1 . 1 . . . . . . . . 6234 1 270 . 1 1 87 87 GLY N N 15 107.146 0.1 . 1 . . . . . . . . 6234 1 271 . 1 1 87 87 GLY H H 1 7.734 0.01 . 1 . . . . . . . . 6234 1 272 . 1 1 87 87 GLY CA C 13 46.164 0.1 . 1 . . . . . . . . 6234 1 273 . 1 1 88 88 TYR N N 15 118.163 0.1 . 1 . . . . . . . . 6234 1 274 . 1 1 88 88 TYR H H 1 8.737 0.01 . 1 . . . . . . . . 6234 1 275 . 1 1 88 88 TYR CA C 13 54.050 0.1 . 1 . . . . . . . . 6234 1 276 . 1 1 88 88 TYR CB C 13 42.029 0.1 . 1 . . . . . . . . 6234 1 277 . 1 1 89 89 GLY N N 15 120.566 0.1 . 1 . . . . . . . . 6234 1 278 . 1 1 89 89 GLY H H 1 9.453 0.01 . 1 . . . . . . . . 6234 1 279 . 1 1 89 89 GLY CA C 13 43.455 0.1 . 1 . . . . . . . . 6234 1 280 . 1 1 90 90 TRP N N 15 122.374 0.1 . 1 . . . . . . . . 6234 1 281 . 1 1 90 90 TRP H H 1 8.115 0.01 . 1 . . . . . . . . 6234 1 282 . 1 1 90 90 TRP CA C 13 54.655 0.1 . 1 . . . . . . . . 6234 1 283 . 1 1 90 90 TRP CB C 13 31.076 0.1 . 1 . . . . . . . . 6234 1 284 . 1 1 91 91 GLU N N 15 121.362 0.1 . 1 . . . . . . . . 6234 1 285 . 1 1 91 91 GLU H H 1 7.709 0.01 . 1 . . . . . . . . 6234 1 286 . 1 1 91 91 GLU CA C 13 54.854 0.1 . 1 . . . . . . . . 6234 1 287 . 1 1 91 91 GLU CB C 13 33.762 0.1 . 1 . . . . . . . . 6234 1 288 . 1 1 92 92 SER N N 15 122.231 0.1 . 1 . . . . . . . . 6234 1 289 . 1 1 92 92 SER H H 1 7.464 0.01 . 1 . . . . . . . . 6234 1 290 . 1 1 92 92 SER CA C 13 57.243 0.1 . 1 . . . . . . . . 6234 1 291 . 1 1 92 92 SER CB C 13 62.243 0.1 . 1 . . . . . . . . 6234 1 292 . 1 1 93 93 THR N N 15 123.757 0.1 . 1 . . . . . . . . 6234 1 293 . 1 1 93 93 THR H H 1 8.001 0.01 . 1 . . . . . . . . 6234 1 294 . 1 1 93 93 THR CA C 13 61.899 0.1 . 1 . . . . . . . . 6234 1 295 . 1 1 93 93 THR CB C 13 70.070 0.1 . 1 . . . . . . . . 6234 1 296 . 1 1 94 94 TRP N N 15 128.979 0.1 . 1 . . . . . . . . 6234 1 297 . 1 1 94 94 TRP H H 1 9.986 0.01 . 1 . . . . . . . . 6234 1 298 . 1 1 94 94 TRP CA C 13 57.697 0.1 . 1 . . . . . . . . 6234 1 299 . 1 1 94 94 TRP CB C 13 32.585 0.1 . 1 . . . . . . . . 6234 1 300 . 1 1 95 95 ARG N N 15 122.608 0.1 . 1 . . . . . . . . 6234 1 301 . 1 1 95 95 ARG H H 1 8.807 0.01 . 1 . . . . . . . . 6234 1 302 . 1 1 95 95 ARG CA C 13 53.039 0.1 . 1 . . . . . . . . 6234 1 303 . 1 1 95 95 ARG CB C 13 29.545 0.1 . 1 . . . . . . . . 6234 1 304 . 1 1 96 96 PRO CA C 13 63.441 0.1 . 1 . . . . . . . . 6234 1 305 . 1 1 96 96 PRO CB C 13 32.191 0.1 . 1 . . . . . . . . 6234 1 306 . 1 1 97 97 LEU N N 15 120.178 0.1 . 1 . . . . . . . . 6234 1 307 . 1 1 97 97 LEU H H 1 8.653 0.01 . 1 . . . . . . . . 6234 1 308 . 1 1 97 97 LEU CA C 13 52.760 0.1 . 1 . . . . . . . . 6234 1 309 . 1 1 97 97 LEU CB C 13 41.729 0.1 . 1 . . . . . . . . 6234 1 310 . 1 1 98 98 ALA N N 15 122.588 0.1 . 1 . . . . . . . . 6234 1 311 . 1 1 98 98 ALA H H 1 8.512 0.01 . 1 . . . . . . . . 6234 1 312 . 1 1 98 98 ALA CA C 13 54.107 0.1 . 1 . . . . . . . . 6234 1 313 . 1 1 98 98 ALA CB C 13 17.665 0.1 . 1 . . . . . . . . 6234 1 314 . 1 1 99 99 ASP N N 15 114.423 0.1 . 1 . . . . . . . . 6234 1 315 . 1 1 99 99 ASP H H 1 7.054 0.01 . 1 . . . . . . . . 6234 1 316 . 1 1 99 99 ASP CA C 13 52.766 0.1 . 1 . . . . . . . . 6234 1 317 . 1 1 99 99 ASP CB C 13 39.770 0.1 . 1 . . . . . . . . 6234 1 318 . 1 1 100 100 GLU N N 15 128.010 0.1 . 1 . . . . . . . . 6234 1 319 . 1 1 100 100 GLU H H 1 8.596 0.01 . 1 . . . . . . . . 6234 1 320 . 1 1 100 100 GLU CA C 13 57.198 0.1 . 1 . . . . . . . . 6234 1 321 . 1 1 100 100 GLU CB C 13 28.518 0.1 . 1 . . . . . . . . 6234 1 322 . 1 1 101 101 ASN N N 15 116.670 0.1 . 1 . . . . . . . . 6234 1 323 . 1 1 101 101 ASN H H 1 8.566 0.01 . 1 . . . . . . . . 6234 1 324 . 1 1 101 101 ASN CA C 13 54.250 0.1 . 1 . . . . . . . . 6234 1 325 . 1 1 101 101 ASN CB C 13 37.268 0.1 . 1 . . . . . . . . 6234 1 326 . 1 1 102 102 PHE N N 15 121.250 0.1 . 1 . . . . . . . . 6234 1 327 . 1 1 102 102 PHE H H 1 7.298 0.01 . 1 . . . . . . . . 6234 1 328 . 1 1 102 102 PHE CA C 13 57.560 0.1 . 1 . . . . . . . . 6234 1 329 . 1 1 102 102 PHE CB C 13 38.524 0.1 . 1 . . . . . . . . 6234 1 330 . 1 1 103 103 HIS N N 15 122.643 0.1 . 1 . . . . . . . . 6234 1 331 . 1 1 103 103 HIS H H 1 7.778 0.01 . 1 . . . . . . . . 6234 1 332 . 1 1 103 103 HIS CA C 13 51.918 0.1 . 1 . . . . . . . . 6234 1 333 . 1 1 103 103 HIS CB C 13 29.907 0.1 . 1 . . . . . . . . 6234 1 334 . 1 1 104 104 LEU N N 15 122.410 0.1 . 1 . . . . . . . . 6234 1 335 . 1 1 104 104 LEU H H 1 8.688 0.01 . 1 . . . . . . . . 6234 1 336 . 1 1 104 104 LEU CA C 13 53.848 0.1 . 1 . . . . . . . . 6234 1 337 . 1 1 104 104 LEU CB C 13 45.266 0.1 . 1 . . . . . . . . 6234 1 338 . 1 1 105 105 GLY N N 15 111.469 0.1 . 1 . . . . . . . . 6234 1 339 . 1 1 105 105 GLY H H 1 8.881 0.01 . 1 . . . . . . . . 6234 1 340 . 1 1 105 105 GLY CA C 13 45.098 0.1 . 1 . . . . . . . . 6234 1 341 . 1 1 106 106 LEU N N 15 119.570 0.1 . 1 . . . . . . . . 6234 1 342 . 1 1 106 106 LEU H H 1 8.298 0.01 . 1 . . . . . . . . 6234 1 343 . 1 1 106 106 LEU CA C 13 53.721 0.1 . 1 . . . . . . . . 6234 1 344 . 1 1 106 106 LEU CB C 13 46.935 0.1 . 1 . . . . . . . . 6234 1 345 . 1 1 107 107 GLY N N 15 113.768 0.1 . 1 . . . . . . . . 6234 1 346 . 1 1 107 107 GLY H H 1 9.488 0.01 . 1 . . . . . . . . 6234 1 347 . 1 1 107 107 GLY CA C 13 46.669 0.1 . 1 . . . . . . . . 6234 1 348 . 1 1 108 108 PHE N N 15 121.805 0.1 . 1 . . . . . . . . 6234 1 349 . 1 1 108 108 PHE H H 1 9.174 0.01 . 1 . . . . . . . . 6234 1 350 . 1 1 108 108 PHE CA C 13 55.827 0.1 . 1 . . . . . . . . 6234 1 351 . 1 1 108 108 PHE CB C 13 41.909 0.1 . 1 . . . . . . . . 6234 1 352 . 1 1 109 109 THR N N 15 113.245 0.1 . 1 . . . . . . . . 6234 1 353 . 1 1 109 109 THR H H 1 9.539 0.01 . 1 . . . . . . . . 6234 1 354 . 1 1 109 109 THR CA C 13 57.471 0.1 . 1 . . . . . . . . 6234 1 355 . 1 1 109 109 THR CB C 13 70.734 0.1 . 1 . . . . . . . . 6234 1 356 . 1 1 110 110 ALA N N 15 131.341 0.1 . 1 . . . . . . . . 6234 1 357 . 1 1 110 110 ALA H H 1 8.602 0.01 . 1 . . . . . . . . 6234 1 358 . 1 1 110 110 ALA CA C 13 49.407 0.1 . 1 . . . . . . . . 6234 1 359 . 1 1 110 110 ALA CB C 13 21.447 0.1 . 1 . . . . . . . . 6234 1 360 . 1 1 111 111 GLY N N 15 109.014 0.1 . 1 . . . . . . . . 6234 1 361 . 1 1 111 111 GLY H H 1 8.974 0.01 . 1 . . . . . . . . 6234 1 362 . 1 1 111 111 GLY CA C 13 45.315 0.1 . 1 . . . . . . . . 6234 1 363 . 1 1 112 112 VAL N N 15 115.566 0.1 . 1 . . . . . . . . 6234 1 364 . 1 1 112 112 VAL H H 1 9.099 0.01 . 1 . . . . . . . . 6234 1 365 . 1 1 112 112 VAL CA C 13 58.985 0.1 . 1 . . . . . . . . 6234 1 366 . 1 1 112 112 VAL CB C 13 34.790 0.1 . 1 . . . . . . . . 6234 1 367 . 1 1 113 113 THR N N 15 117.187 0.1 . 1 . . . . . . . . 6234 1 368 . 1 1 113 113 THR H H 1 8.492 0.01 . 1 . . . . . . . . 6234 1 369 . 1 1 113 113 THR CA C 13 57.982 0.1 . 1 . . . . . . . . 6234 1 370 . 1 1 113 113 THR CB C 13 70.982 0.1 . 1 . . . . . . . . 6234 1 371 . 1 1 114 114 ALA N N 15 124.896 0.1 . 1 . . . . . . . . 6234 1 372 . 1 1 114 114 ALA H H 1 7.709 0.01 . 1 . . . . . . . . 6234 1 373 . 1 1 114 114 ALA CA C 13 51.257 0.1 . 1 . . . . . . . . 6234 1 374 . 1 1 114 114 ALA CB C 13 21.044 0.1 . 1 . . . . . . . . 6234 1 375 . 1 1 115 115 ARG N N 15 119.230 0.1 . 1 . . . . . . . . 6234 1 376 . 1 1 115 115 ARG H H 1 8.326 0.01 . 1 . . . . . . . . 6234 1 377 . 1 1 117 117 ASN N N 15 118.417 0.1 . 1 . . . . . . . . 6234 1 378 . 1 1 117 117 ASN H H 1 8.456 0.01 . 1 . . . . . . . . 6234 1 379 . 1 1 117 117 ASN CA C 13 53.158 0.1 . 1 . . . . . . . . 6234 1 380 . 1 1 117 117 ASN CB C 13 37.911 0.1 . 1 . . . . . . . . 6234 1 381 . 1 1 128 128 PRO CA C 13 61.943 0.1 . 1 . . . . . . . . 6234 1 382 . 1 1 128 128 PRO CB C 13 32.223 0.1 . 1 . . . . . . . . 6234 1 383 . 1 1 129 129 LEU N N 15 122.782 0.1 . 1 . . . . . . . . 6234 1 384 . 1 1 129 129 LEU H H 1 8.009 0.01 . 1 . . . . . . . . 6234 1 385 . 1 1 129 129 LEU CA C 13 53.563 0.1 . 1 . . . . . . . . 6234 1 386 . 1 1 129 129 LEU CB C 13 47.048 0.1 . 1 . . . . . . . . 6234 1 387 . 1 1 130 130 ALA N N 15 122.705 0.1 . 1 . . . . . . . . 6234 1 388 . 1 1 130 130 ALA H H 1 8.240 0.01 . 1 . . . . . . . . 6234 1 389 . 1 1 130 130 ALA CA C 13 51.056 0.1 . 1 . . . . . . . . 6234 1 390 . 1 1 130 130 ALA CB C 13 22.801 0.1 . 1 . . . . . . . . 6234 1 391 . 1 1 131 131 SER N N 15 113.014 0.1 . 1 . . . . . . . . 6234 1 392 . 1 1 131 131 SER H H 1 8.763 0.01 . 1 . . . . . . . . 6234 1 393 . 1 1 131 131 SER CA C 13 57.520 0.1 . 1 . . . . . . . . 6234 1 394 . 1 1 131 131 SER CB C 13 65.294 0.1 . 1 . . . . . . . . 6234 1 395 . 1 1 132 132 VAL N N 15 115.644 0.1 . 1 . . . . . . . . 6234 1 396 . 1 1 132 132 VAL H H 1 8.681 0.01 . 1 . . . . . . . . 6234 1 397 . 1 1 132 132 VAL CA C 13 59.403 0.1 . 1 . . . . . . . . 6234 1 398 . 1 1 132 132 VAL CB C 13 33.920 0.1 . 1 . . . . . . . . 6234 1 399 . 1 1 133 133 GLY N N 15 111.469 0.1 . 1 . . . . . . . . 6234 1 400 . 1 1 133 133 GLY H H 1 8.881 0.01 . 1 . . . . . . . . 6234 1 401 . 1 1 133 133 GLY CA C 13 45.501 0.1 . 1 . . . . . . . . 6234 1 402 . 1 1 134 134 TYR N N 15 119.599 0.1 . 1 . . . . . . . . 6234 1 403 . 1 1 134 134 TYR H H 1 8.388 0.01 . 1 . . . . . . . . 6234 1 404 . 1 1 134 134 TYR CA C 13 56.557 0.1 . 1 . . . . . . . . 6234 1 405 . 1 1 134 134 TYR CB C 13 41.083 0.1 . 1 . . . . . . . . 6234 1 406 . 1 1 135 135 GLY N N 15 116.038 0.1 . 1 . . . . . . . . 6234 1 407 . 1 1 135 135 GLY H H 1 8.770 0.01 . 1 . . . . . . . . 6234 1 408 . 1 1 135 135 GLY CA C 13 44.149 0.1 . 1 . . . . . . . . 6234 1 409 . 1 1 136 136 PRO CA C 13 63.645 0.1 . 1 . . . . . . . . 6234 1 410 . 1 1 136 136 PRO CB C 13 32.578 0.1 . 1 . . . . . . . . 6234 1 411 . 1 1 137 137 VAL N N 15 123.867 0.1 . 1 . . . . . . . . 6234 1 412 . 1 1 137 137 VAL H H 1 7.649 0.01 . 1 . . . . . . . . 6234 1 413 . 1 1 137 137 VAL CA C 13 61.730 0.1 . 1 . . . . . . . . 6234 1 414 . 1 1 137 137 VAL CB C 13 32.587 0.1 . 1 . . . . . . . . 6234 1 415 . 1 1 138 138 THR N N 15 122.969 0.1 . 1 . . . . . . . . 6234 1 416 . 1 1 138 138 THR H H 1 8.084 0.01 . 1 . . . . . . . . 6234 1 417 . 1 1 138 138 THR CA C 13 61.776 0.1 . 1 . . . . . . . . 6234 1 418 . 1 1 138 138 THR CB C 13 70.825 0.1 . 1 . . . . . . . . 6234 1 419 . 1 1 139 139 PHE N N 15 130.350 0.1 . 1 . . . . . . . . 6234 1 420 . 1 1 139 139 PHE H H 1 9.155 0.01 . 1 . . . . . . . . 6234 1 421 . 1 1 139 139 PHE CA C 13 56.619 0.1 . 1 . . . . . . . . 6234 1 422 . 1 1 139 139 PHE CB C 13 39.321 0.1 . 1 . . . . . . . . 6234 1 423 . 1 1 140 140 GLN N N 15 130.509 0.1 . 1 . . . . . . . . 6234 1 424 . 1 1 140 140 GLN H H 1 8.278 0.01 . 1 . . . . . . . . 6234 1 425 . 1 1 140 140 GLN CA C 13 53.084 0.1 . 1 . . . . . . . . 6234 1 426 . 1 1 140 140 GLN CB C 13 32.860 0.1 . 1 . . . . . . . . 6234 1 427 . 1 1 141 141 MET N N 15 119.971 0.1 . 1 . . . . . . . . 6234 1 428 . 1 1 141 141 MET H H 1 8.603 0.01 . 1 . . . . . . . . 6234 1 429 . 1 1 141 141 MET CA C 13 53.532 0.1 . 1 . . . . . . . . 6234 1 430 . 1 1 141 141 MET CB C 13 37.053 0.1 . 1 . . . . . . . . 6234 1 431 . 1 1 142 142 THR N N 15 112.844 0.1 . 1 . . . . . . . . 6234 1 432 . 1 1 142 142 THR H H 1 8.421 0.01 . 1 . . . . . . . . 6234 1 433 . 1 1 142 142 THR CA C 13 59.356 0.1 . 1 . . . . . . . . 6234 1 434 . 1 1 142 142 THR CB C 13 70.295 0.1 . 1 . . . . . . . . 6234 1 435 . 1 1 143 143 TYR N N 15 124.320 0.1 . 1 . . . . . . . . 6234 1 436 . 1 1 143 143 TYR H H 1 7.742 0.01 . 1 . . . . . . . . 6234 1 437 . 1 1 143 143 TYR CA C 13 55.441 0.1 . 1 . . . . . . . . 6234 1 438 . 1 1 143 143 TYR CB C 13 42.535 0.1 . 1 . . . . . . . . 6234 1 439 . 1 1 144 144 ILE N N 15 125.719 0.1 . 1 . . . . . . . . 6234 1 440 . 1 1 144 144 ILE H H 1 8.142 0.01 . 1 . . . . . . . . 6234 1 441 . 1 1 144 144 ILE CA C 13 56.992 0.1 . 1 . . . . . . . . 6234 1 442 . 1 1 144 144 ILE CB C 13 37.098 0.1 . 1 . . . . . . . . 6234 1 443 . 1 1 157 157 TRP N N 15 120.793 0.1 . 1 . . . . . . . . 6234 1 444 . 1 1 157 157 TRP H H 1 8.769 0.01 . 1 . . . . . . . . 6234 1 445 . 1 1 157 157 TRP CA C 13 55.386 0.1 . 1 . . . . . . . . 6234 1 446 . 1 1 157 157 TRP CB C 13 31.260 0.1 . 1 . . . . . . . . 6234 1 447 . 1 1 158 158 MET N N 15 116.988 0.1 . 1 . . . . . . . . 6234 1 448 . 1 1 158 158 MET H H 1 8.822 0.01 . 1 . . . . . . . . 6234 1 449 . 1 1 158 158 MET CA C 13 55.431 0.1 . 1 . . . . . . . . 6234 1 450 . 1 1 158 158 MET CB C 13 31.385 0.1 . 1 . . . . . . . . 6234 1 451 . 1 1 159 159 ARG N N 15 126.571 0.1 . 1 . . . . . . . . 6234 1 452 . 1 1 159 159 ARG H H 1 9.322 0.01 . 1 . . . . . . . . 6234 1 453 . 1 1 159 159 ARG CA C 13 53.417 0.1 . 1 . . . . . . . . 6234 1 454 . 1 1 159 159 ARG CB C 13 32.760 0.1 . 1 . . . . . . . . 6234 1 455 . 1 1 160 160 PHE N N 15 128.341 0.1 . 1 . . . . . . . . 6234 1 456 . 1 1 160 160 PHE H H 1 9.336 0.01 . 1 . . . . . . . . 6234 1 457 . 1 1 160 160 PHE CA C 13 55.582 0.1 . 1 . . . . . . . . 6234 1 458 . 1 1 160 160 PHE CB C 13 40.899 0.1 . 1 . . . . . . . . 6234 1 459 . 1 1 161 161 GLN N N 15 126.819 0.1 . 1 . . . . . . . . 6234 1 460 . 1 1 161 161 GLN H H 1 8.516 0.01 . 1 . . . . . . . . 6234 1 461 . 1 1 161 161 GLN CA C 13 55.257 0.1 . 1 . . . . . . . . 6234 1 462 . 1 1 161 161 GLN CB C 13 31.461 0.1 . 1 . . . . . . . . 6234 1 463 . 1 1 162 162 PHE N N 15 124.822 0.1 . 1 . . . . . . . . 6234 1 464 . 1 1 162 162 PHE H H 1 9.060 0.01 . 1 . . . . . . . . 6234 1 465 . 1 1 162 162 PHE CA C 13 56.805 0.1 . 1 . . . . . . . . 6234 1 466 . 1 1 162 162 PHE CB C 13 41.081 0.1 . 1 . . . . . . . . 6234 1 stop_ save_