data_19409 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19409 _Entry.Title ; Conformation and dynamics of the periplasmic membrane-protein chaperone complexes OmpX Skp and tOmpA Skp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-03 _Entry.Accession_date 2013-08-03 _Entry.Last_release_date 2015-07-16 _Entry.Original_release_date 2015-07-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Skp 15N-1H-backbone chemical shifts when bound to its substrate tOmpA' _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 Bjoern Burmann . M. . 19409 2 Congwei Wang . . . 19409 3 Sebastian Hiller . . . 19409 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19409 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 147 19409 '1H chemical shifts' 147 19409 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2015-07-16 2013-08-03 update author 'update entry citation' 19409 1 . . 2013-09-10 2013-08-03 original author 'original release' 19409 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19407 'Corresponding chemical shifts of Skp when bound to its substrate OmpX' 19409 BMRB 19408 'Corresponding chemical shifts of apo-SKP' 19409 BMRB 19410 'tOmpA within the trimeric chaperone Skp' 19409 BMRB 19411 'OmpX within the trimeric chaperone Skp' 19409 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19409 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24077225 _Citation.Full_citation . _Citation.Title ; Conformation and dynamics of the periplasmic membrane-protein-chaperone complexes OmpX-Skp and tOmpA-Skp ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature Structural and Molecular Biology' _Citation.Journal_volume 20 _Citation.Journal_issue 11 _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 1265 _Citation.Page_last 1272 _Citation.Year 2013 _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 Bjoern Burmann . M. . 19409 1 2 Congwei Wang . . . 19409 1 3 Sebastian Hiller . . . 19409 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19409 _Assembly.ID 1 _Assembly.Name 'Trimeric Skp with bound tOmpA' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 67100 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Skp, chain 1' 1 $Escherichia_Coli_Skp A . yes native no no . . . 19409 1 2 'Skp, chain 2' 1 $Escherichia_Coli_Skp B . yes native no no . . . 19409 1 3 'Skp, chain 3' 1 $Escherichia_Coli_Skp C . yes native no no . . . 19409 1 4 tOmpA 2 $Escherichia_Coli_tOmpA D . no unfolded no no . . . 19409 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Escherichia_Coli_Skp _Entity.Sf_category entity _Entity.Sf_framecode Escherichia_Coli_Skp _Entity.Entry_ID 19409 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Escherichia_Coli_Skp _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 ; MGSSHHHHHHSSGLVPRGSH MADKIAIVNMGSLFQQVAQK TGVSNTLENEFKGRASELQR METDLQAKMKKLQSMKAGSD RTKLEKDVMAQRQTFAQKAQ AFEQDRARRSNEERGKLVTR IQTAVKSVANSQDIDLVVDA NAVAYNSSDVKDITADVLKQ VK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; native processed E. coli Skp (rseidues 21 - 162) + initiator methionine + hexa-histidin tag + thrombin cleavage site (coming from pET28b) ; _Entity.Polymer_author_seq_details ; native processed E. coli Skp (rseidues 21 - 162) + initiator methionine + hexa-histidin tag + thrombin cleavage site (coming from pET28b) ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Escherichia Coli Skp' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P0AEU7 . . . . . . . . . . . . . . . . 19409 1 2 no BMRB 19407 . Escherichia_Coli_Skp . . . . . 100.00 234 100.00 100.00 2.06e-111 . . . . 19409 1 3 no BMRB 19408 . Escherichia_Coli_Skp . . . . . 100.00 234 100.00 100.00 2.06e-111 . . . . 19409 1 4 no BMRB 19730 . Escherichia_Coli_Skp . . . . . 100.00 162 100.00 100.00 1.36e-112 . . . . 19409 1 5 no BMRB 19733 . Escherichia_Coli_Skp . . . . . 100.00 162 100.00 100.00 1.36e-112 . . . . 19409 1 6 no PDB 1SG2 . "Crystal Structure Of The Periplasmic Chaperone Skp" . . . . . 87.04 153 100.00 100.00 1.36e-93 . . . . 19409 1 7 no DBJ BAA77853 . "periplasmic chaperone [Escherichia coli str. K12 substr. W3110]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 8 no DBJ BAB33603 . "histone-like protein HlpA [Escherichia coli O157:H7 str. Sakai]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 9 no DBJ BAG75701 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 10 no DBJ BAI23539 . "periplasmic chaperone [Escherichia coli O26:H11 str. 11368]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 11 no DBJ BAI29054 . "periplasmic chaperone [Escherichia coli O103:H2 str. 12009]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 12 no EMBL CAA38567 . "HLPI [Escherichia coli]" . . . . . 55.56 90 100.00 100.00 2.64e-54 . . . . 19409 1 13 no EMBL CAP74747 . "chaperone protein skp [Escherichia coli LF82]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 14 no EMBL CAQ30692 . "periplasmic chaperone, subunit of Skp periplasmic chaperone [Escherichia coli BL21(DE3)]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 15 no EMBL CAQ97065 . "periplasmic chaperone [Escherichia coli IAI1]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 16 no EMBL CAR01553 . "periplasmic chaperone [Escherichia coli S88]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 17 no GB AAA24630 . "17K protein (gtg start codon) [Escherichia coli]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 18 no GB AAB08607 . "histone-like protein [Escherichia coli]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 19 no GB AAC73289 . "periplasmic chaperone [Escherichia coli str. K-12 substr. MG1655]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 20 no GB AAG54480 . "histone-like protein, located in outer membrane or nucleoid [Escherichia coli O157:H7 str. EDL933]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 21 no GB AAN41830 . "histone-like protein [Shigella flexneri 2a str. 301]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 22 no REF NP_308207 . "periplasmic chaperone [Escherichia coli O157:H7 str. Sakai]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 23 no REF NP_414720 . "periplasmic chaperone [Escherichia coli str. K-12 substr. MG1655]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 24 no REF NP_706123 . "periplasmic chaperone [Shigella flexneri 2a str. 301]" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 25 no REF WP_000758954 . "chaperone protein Skp [Escherichia coli]" . . . . . 88.89 161 97.22 98.61 8.38e-94 . . . . 19409 1 26 no REF WP_000758955 . "chaperone protein Skp [Escherichia coli]" . . . . . 88.89 161 97.22 98.61 8.38e-94 . . . . 19409 1 27 no SP P0AEU7 . "RecName: Full=Chaperone protein Skp; AltName: Full=DNA-binding 17 kDa protein; AltName: Full=Histone-like protein HLP-1; AltNam" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 28 no SP P0AEU8 . "RecName: Full=Chaperone protein Skp; Flags: Precursor" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 29 no SP P0AEU9 . "RecName: Full=Chaperone protein Skp; Flags: Precursor" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 30 no SP P0AEV0 . "RecName: Full=Chaperone protein Skp; Flags: Precursor" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 31 no SP Q325W2 . "RecName: Full=Chaperone protein Skp; Flags: Precursor" . . . . . 88.89 161 97.92 98.61 4.35e-94 . . . . 19409 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 19409 1 2 1 GLY . 19409 1 3 2 SER . 19409 1 4 3 SER . 19409 1 5 4 HIS . 19409 1 6 5 HIS . 19409 1 7 6 HIS . 19409 1 8 7 HIS . 19409 1 9 8 HIS . 19409 1 10 9 HIS . 19409 1 11 10 SER . 19409 1 12 11 SER . 19409 1 13 12 GLY . 19409 1 14 13 LEU . 19409 1 15 14 VAL . 19409 1 16 15 PRO . 19409 1 17 16 ARG . 19409 1 18 17 GLY . 19409 1 19 18 SER . 19409 1 20 19 HIS . 19409 1 21 20 MET . 19409 1 22 21 ALA . 19409 1 23 22 ASP . 19409 1 24 23 LYS . 19409 1 25 24 ILE . 19409 1 26 25 ALA . 19409 1 27 26 ILE . 19409 1 28 27 VAL . 19409 1 29 28 ASN . 19409 1 30 29 MET . 19409 1 31 30 GLY . 19409 1 32 31 SER . 19409 1 33 32 LEU . 19409 1 34 33 PHE . 19409 1 35 34 GLN . 19409 1 36 35 GLN . 19409 1 37 36 VAL . 19409 1 38 37 ALA . 19409 1 39 38 GLN . 19409 1 40 39 LYS . 19409 1 41 40 THR . 19409 1 42 41 GLY . 19409 1 43 42 VAL . 19409 1 44 43 SER . 19409 1 45 44 ASN . 19409 1 46 45 THR . 19409 1 47 46 LEU . 19409 1 48 47 GLU . 19409 1 49 48 ASN . 19409 1 50 49 GLU . 19409 1 51 50 PHE . 19409 1 52 51 LYS . 19409 1 53 52 GLY . 19409 1 54 53 ARG . 19409 1 55 54 ALA . 19409 1 56 55 SER . 19409 1 57 56 GLU . 19409 1 58 57 LEU . 19409 1 59 58 GLN . 19409 1 60 59 ARG . 19409 1 61 60 MET . 19409 1 62 61 GLU . 19409 1 63 62 THR . 19409 1 64 63 ASP . 19409 1 65 64 LEU . 19409 1 66 65 GLN . 19409 1 67 66 ALA . 19409 1 68 67 LYS . 19409 1 69 68 MET . 19409 1 70 69 LYS . 19409 1 71 70 LYS . 19409 1 72 71 LEU . 19409 1 73 72 GLN . 19409 1 74 73 SER . 19409 1 75 74 MET . 19409 1 76 75 LYS . 19409 1 77 76 ALA . 19409 1 78 77 GLY . 19409 1 79 78 SER . 19409 1 80 79 ASP . 19409 1 81 80 ARG . 19409 1 82 81 THR . 19409 1 83 82 LYS . 19409 1 84 83 LEU . 19409 1 85 84 GLU . 19409 1 86 85 LYS . 19409 1 87 86 ASP . 19409 1 88 87 VAL . 19409 1 89 88 MET . 19409 1 90 89 ALA . 19409 1 91 90 GLN . 19409 1 92 91 ARG . 19409 1 93 92 GLN . 19409 1 94 93 THR . 19409 1 95 94 PHE . 19409 1 96 95 ALA . 19409 1 97 96 GLN . 19409 1 98 97 LYS . 19409 1 99 98 ALA . 19409 1 100 99 GLN . 19409 1 101 100 ALA . 19409 1 102 101 PHE . 19409 1 103 102 GLU . 19409 1 104 103 GLN . 19409 1 105 104 ASP . 19409 1 106 105 ARG . 19409 1 107 106 ALA . 19409 1 108 107 ARG . 19409 1 109 108 ARG . 19409 1 110 109 SER . 19409 1 111 110 ASN . 19409 1 112 111 GLU . 19409 1 113 112 GLU . 19409 1 114 113 ARG . 19409 1 115 114 GLY . 19409 1 116 115 LYS . 19409 1 117 116 LEU . 19409 1 118 117 VAL . 19409 1 119 118 THR . 19409 1 120 119 ARG . 19409 1 121 120 ILE . 19409 1 122 121 GLN . 19409 1 123 122 THR . 19409 1 124 123 ALA . 19409 1 125 124 VAL . 19409 1 126 125 LYS . 19409 1 127 126 SER . 19409 1 128 127 VAL . 19409 1 129 128 ALA . 19409 1 130 129 ASN . 19409 1 131 130 SER . 19409 1 132 131 GLN . 19409 1 133 132 ASP . 19409 1 134 133 ILE . 19409 1 135 134 ASP . 19409 1 136 135 LEU . 19409 1 137 136 VAL . 19409 1 138 137 VAL . 19409 1 139 138 ASP . 19409 1 140 139 ALA . 19409 1 141 140 ASN . 19409 1 142 141 ALA . 19409 1 143 142 VAL . 19409 1 144 143 ALA . 19409 1 145 144 TYR . 19409 1 146 145 ASN . 19409 1 147 146 SER . 19409 1 148 147 SER . 19409 1 149 148 ASP . 19409 1 150 149 VAL . 19409 1 151 150 LYS . 19409 1 152 151 ASP . 19409 1 153 152 ILE . 19409 1 154 153 THR . 19409 1 155 154 ALA . 19409 1 156 155 ASP . 19409 1 157 156 VAL . 19409 1 158 157 LEU . 19409 1 159 158 LYS . 19409 1 160 159 GLN . 19409 1 161 160 VAL . 19409 1 162 161 LYS . 19409 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 19409 1 . GLY 2 2 19409 1 . SER 3 3 19409 1 . SER 4 4 19409 1 . HIS 5 5 19409 1 . HIS 6 6 19409 1 . HIS 7 7 19409 1 . HIS 8 8 19409 1 . HIS 9 9 19409 1 . HIS 10 10 19409 1 . SER 11 11 19409 1 . SER 12 12 19409 1 . GLY 13 13 19409 1 . LEU 14 14 19409 1 . VAL 15 15 19409 1 . PRO 16 16 19409 1 . ARG 17 17 19409 1 . GLY 18 18 19409 1 . SER 19 19 19409 1 . HIS 20 20 19409 1 . MET 21 21 19409 1 . ALA 22 22 19409 1 . ASP 23 23 19409 1 . LYS 24 24 19409 1 . ILE 25 25 19409 1 . ALA 26 26 19409 1 . ILE 27 27 19409 1 . VAL 28 28 19409 1 . ASN 29 29 19409 1 . MET 30 30 19409 1 . GLY 31 31 19409 1 . SER 32 32 19409 1 . LEU 33 33 19409 1 . PHE 34 34 19409 1 . GLN 35 35 19409 1 . GLN 36 36 19409 1 . VAL 37 37 19409 1 . ALA 38 38 19409 1 . GLN 39 39 19409 1 . LYS 40 40 19409 1 . THR 41 41 19409 1 . GLY 42 42 19409 1 . VAL 43 43 19409 1 . SER 44 44 19409 1 . ASN 45 45 19409 1 . THR 46 46 19409 1 . LEU 47 47 19409 1 . GLU 48 48 19409 1 . ASN 49 49 19409 1 . GLU 50 50 19409 1 . PHE 51 51 19409 1 . LYS 52 52 19409 1 . GLY 53 53 19409 1 . ARG 54 54 19409 1 . ALA 55 55 19409 1 . SER 56 56 19409 1 . GLU 57 57 19409 1 . LEU 58 58 19409 1 . GLN 59 59 19409 1 . ARG 60 60 19409 1 . MET 61 61 19409 1 . GLU 62 62 19409 1 . THR 63 63 19409 1 . ASP 64 64 19409 1 . LEU 65 65 19409 1 . GLN 66 66 19409 1 . ALA 67 67 19409 1 . LYS 68 68 19409 1 . MET 69 69 19409 1 . LYS 70 70 19409 1 . LYS 71 71 19409 1 . LEU 72 72 19409 1 . GLN 73 73 19409 1 . SER 74 74 19409 1 . MET 75 75 19409 1 . LYS 76 76 19409 1 . ALA 77 77 19409 1 . GLY 78 78 19409 1 . SER 79 79 19409 1 . ASP 80 80 19409 1 . ARG 81 81 19409 1 . THR 82 82 19409 1 . LYS 83 83 19409 1 . LEU 84 84 19409 1 . GLU 85 85 19409 1 . LYS 86 86 19409 1 . ASP 87 87 19409 1 . VAL 88 88 19409 1 . MET 89 89 19409 1 . ALA 90 90 19409 1 . GLN 91 91 19409 1 . ARG 92 92 19409 1 . GLN 93 93 19409 1 . THR 94 94 19409 1 . PHE 95 95 19409 1 . ALA 96 96 19409 1 . GLN 97 97 19409 1 . LYS 98 98 19409 1 . ALA 99 99 19409 1 . GLN 100 100 19409 1 . ALA 101 101 19409 1 . PHE 102 102 19409 1 . GLU 103 103 19409 1 . GLN 104 104 19409 1 . ASP 105 105 19409 1 . ARG 106 106 19409 1 . ALA 107 107 19409 1 . ARG 108 108 19409 1 . ARG 109 109 19409 1 . SER 110 110 19409 1 . ASN 111 111 19409 1 . GLU 112 112 19409 1 . GLU 113 113 19409 1 . ARG 114 114 19409 1 . GLY 115 115 19409 1 . LYS 116 116 19409 1 . LEU 117 117 19409 1 . VAL 118 118 19409 1 . THR 119 119 19409 1 . ARG 120 120 19409 1 . ILE 121 121 19409 1 . GLN 122 122 19409 1 . THR 123 123 19409 1 . ALA 124 124 19409 1 . VAL 125 125 19409 1 . LYS 126 126 19409 1 . SER 127 127 19409 1 . VAL 128 128 19409 1 . ALA 129 129 19409 1 . ASN 130 130 19409 1 . SER 131 131 19409 1 . GLN 132 132 19409 1 . ASP 133 133 19409 1 . ILE 134 134 19409 1 . ASP 135 135 19409 1 . LEU 136 136 19409 1 . VAL 137 137 19409 1 . VAL 138 138 19409 1 . ASP 139 139 19409 1 . ALA 140 140 19409 1 . ASN 141 141 19409 1 . ALA 142 142 19409 1 . VAL 143 143 19409 1 . ALA 144 144 19409 1 . TYR 145 145 19409 1 . ASN 146 146 19409 1 . SER 147 147 19409 1 . SER 148 148 19409 1 . ASP 149 149 19409 1 . VAL 150 150 19409 1 . LYS 151 151 19409 1 . ASP 152 152 19409 1 . ILE 153 153 19409 1 . THR 154 154 19409 1 . ALA 155 155 19409 1 . ASP 156 156 19409 1 . VAL 157 157 19409 1 . LEU 158 158 19409 1 . LYS 159 159 19409 1 . GLN 160 160 19409 1 . VAL 161 161 19409 1 . LYS 162 162 19409 1 stop_ save_ save_Escherichia_Coli_tOmpA _Entity.Sf_category entity _Entity.Sf_framecode Escherichia_Coli_tOmpA _Entity.Entry_ID 19409 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Escherichia_Coli_tOmpA _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 ; MAPKDNTWYTGAKLGWSQYH DTGFINNNGPTHENQLGAGA FGGYQVNPYVGFEMGYDWLG RMPYKGSVENGAYKAQGVQL TAKLGYPITDDLDIYTRLGG MVWRADTKSNVYGKNHDTGV SPVFAGGVEYAITPEIATRL EYQWTNNIGDAHTIGTRPDN GMLSLGVSYRFGQGEAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'native processed transmembrane domain of E. coli OmpA (residues 22 - 197) + initiator methionine' _Entity.Polymer_author_seq_details 'native processed transmembrane domain of E. coli OmpA (residues 22 - 197) + initiator methionine' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 177 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment 'Escherichia Coli tOmpA' _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_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 yes UNP P0A910 . . . . . . . . . . . . . . . . 19409 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 . MET . 19409 2 2 . ALA . 19409 2 3 . PRO . 19409 2 4 . LYS . 19409 2 5 . ASP . 19409 2 6 . ASN . 19409 2 7 . THR . 19409 2 8 . TRP . 19409 2 9 . TYR . 19409 2 10 . THR . 19409 2 11 . GLY . 19409 2 12 . ALA . 19409 2 13 . LYS . 19409 2 14 . LEU . 19409 2 15 . GLY . 19409 2 16 . TRP . 19409 2 17 . SER . 19409 2 18 . GLN . 19409 2 19 . TYR . 19409 2 20 . HIS . 19409 2 21 . ASP . 19409 2 22 . THR . 19409 2 23 . GLY . 19409 2 24 . PHE . 19409 2 25 . ILE . 19409 2 26 . ASN . 19409 2 27 . ASN . 19409 2 28 . ASN . 19409 2 29 . GLY . 19409 2 30 . PRO . 19409 2 31 . THR . 19409 2 32 . HIS . 19409 2 33 . GLU . 19409 2 34 . ASN . 19409 2 35 . GLN . 19409 2 36 . LEU . 19409 2 37 . GLY . 19409 2 38 . ALA . 19409 2 39 . GLY . 19409 2 40 . ALA . 19409 2 41 . PHE . 19409 2 42 . GLY . 19409 2 43 . GLY . 19409 2 44 . TYR . 19409 2 45 . GLN . 19409 2 46 . VAL . 19409 2 47 . ASN . 19409 2 48 . PRO . 19409 2 49 . TYR . 19409 2 50 . VAL . 19409 2 51 . GLY . 19409 2 52 . PHE . 19409 2 53 . GLU . 19409 2 54 . MET . 19409 2 55 . GLY . 19409 2 56 . TYR . 19409 2 57 . ASP . 19409 2 58 . TRP . 19409 2 59 . LEU . 19409 2 60 . GLY . 19409 2 61 . ARG . 19409 2 62 . MET . 19409 2 63 . PRO . 19409 2 64 . TYR . 19409 2 65 . LYS . 19409 2 66 . GLY . 19409 2 67 . SER . 19409 2 68 . VAL . 19409 2 69 . GLU . 19409 2 70 . ASN . 19409 2 71 . GLY . 19409 2 72 . ALA . 19409 2 73 . TYR . 19409 2 74 . LYS . 19409 2 75 . ALA . 19409 2 76 . GLN . 19409 2 77 . GLY . 19409 2 78 . VAL . 19409 2 79 . GLN . 19409 2 80 . LEU . 19409 2 81 . THR . 19409 2 82 . ALA . 19409 2 83 . LYS . 19409 2 84 . LEU . 19409 2 85 . GLY . 19409 2 86 . TYR . 19409 2 87 . PRO . 19409 2 88 . ILE . 19409 2 89 . THR . 19409 2 90 . ASP . 19409 2 91 . ASP . 19409 2 92 . LEU . 19409 2 93 . ASP . 19409 2 94 . ILE . 19409 2 95 . TYR . 19409 2 96 . THR . 19409 2 97 . ARG . 19409 2 98 . LEU . 19409 2 99 . GLY . 19409 2 100 . GLY . 19409 2 101 . MET . 19409 2 102 . VAL . 19409 2 103 . TRP . 19409 2 104 . ARG . 19409 2 105 . ALA . 19409 2 106 . ASP . 19409 2 107 . THR . 19409 2 108 . LYS . 19409 2 109 . SER . 19409 2 110 . ASN . 19409 2 111 . VAL . 19409 2 112 . TYR . 19409 2 113 . GLY . 19409 2 114 . LYS . 19409 2 115 . ASN . 19409 2 116 . HIS . 19409 2 117 . ASP . 19409 2 118 . THR . 19409 2 119 . GLY . 19409 2 120 . VAL . 19409 2 121 . SER . 19409 2 122 . PRO . 19409 2 123 . VAL . 19409 2 124 . PHE . 19409 2 125 . ALA . 19409 2 126 . GLY . 19409 2 127 . GLY . 19409 2 128 . VAL . 19409 2 129 . GLU . 19409 2 130 . TYR . 19409 2 131 . ALA . 19409 2 132 . ILE . 19409 2 133 . THR . 19409 2 134 . PRO . 19409 2 135 . GLU . 19409 2 136 . ILE . 19409 2 137 . ALA . 19409 2 138 . THR . 19409 2 139 . ARG . 19409 2 140 . LEU . 19409 2 141 . GLU . 19409 2 142 . TYR . 19409 2 143 . GLN . 19409 2 144 . TRP . 19409 2 145 . THR . 19409 2 146 . ASN . 19409 2 147 . ASN . 19409 2 148 . ILE . 19409 2 149 . GLY . 19409 2 150 . ASP . 19409 2 151 . ALA . 19409 2 152 . HIS . 19409 2 153 . THR . 19409 2 154 . ILE . 19409 2 155 . GLY . 19409 2 156 . THR . 19409 2 157 . ARG . 19409 2 158 . PRO . 19409 2 159 . ASP . 19409 2 160 . ASN . 19409 2 161 . GLY . 19409 2 162 . MET . 19409 2 163 . LEU . 19409 2 164 . SER . 19409 2 165 . LEU . 19409 2 166 . GLY . 19409 2 167 . VAL . 19409 2 168 . SER . 19409 2 169 . TYR . 19409 2 170 . ARG . 19409 2 171 . PHE . 19409 2 172 . GLY . 19409 2 173 . GLN . 19409 2 174 . GLY . 19409 2 175 . GLU . 19409 2 176 . ALA . 19409 2 177 . ALA . 19409 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 . MET 1 1 19409 2 . ALA 2 2 19409 2 . PRO 3 3 19409 2 . LYS 4 4 19409 2 . ASP 5 5 19409 2 . ASN 6 6 19409 2 . THR 7 7 19409 2 . TRP 8 8 19409 2 . TYR 9 9 19409 2 . THR 10 10 19409 2 . GLY 11 11 19409 2 . ALA 12 12 19409 2 . LYS 13 13 19409 2 . LEU 14 14 19409 2 . GLY 15 15 19409 2 . TRP 16 16 19409 2 . SER 17 17 19409 2 . GLN 18 18 19409 2 . TYR 19 19 19409 2 . HIS 20 20 19409 2 . ASP 21 21 19409 2 . THR 22 22 19409 2 . GLY 23 23 19409 2 . PHE 24 24 19409 2 . ILE 25 25 19409 2 . ASN 26 26 19409 2 . ASN 27 27 19409 2 . ASN 28 28 19409 2 . GLY 29 29 19409 2 . PRO 30 30 19409 2 . THR 31 31 19409 2 . HIS 32 32 19409 2 . GLU 33 33 19409 2 . ASN 34 34 19409 2 . GLN 35 35 19409 2 . LEU 36 36 19409 2 . GLY 37 37 19409 2 . ALA 38 38 19409 2 . GLY 39 39 19409 2 . ALA 40 40 19409 2 . PHE 41 41 19409 2 . GLY 42 42 19409 2 . GLY 43 43 19409 2 . TYR 44 44 19409 2 . GLN 45 45 19409 2 . VAL 46 46 19409 2 . ASN 47 47 19409 2 . PRO 48 48 19409 2 . TYR 49 49 19409 2 . VAL 50 50 19409 2 . GLY 51 51 19409 2 . PHE 52 52 19409 2 . GLU 53 53 19409 2 . MET 54 54 19409 2 . GLY 55 55 19409 2 . TYR 56 56 19409 2 . ASP 57 57 19409 2 . TRP 58 58 19409 2 . LEU 59 59 19409 2 . GLY 60 60 19409 2 . ARG 61 61 19409 2 . MET 62 62 19409 2 . PRO 63 63 19409 2 . TYR 64 64 19409 2 . LYS 65 65 19409 2 . GLY 66 66 19409 2 . SER 67 67 19409 2 . VAL 68 68 19409 2 . GLU 69 69 19409 2 . ASN 70 70 19409 2 . GLY 71 71 19409 2 . ALA 72 72 19409 2 . TYR 73 73 19409 2 . LYS 74 74 19409 2 . ALA 75 75 19409 2 . GLN 76 76 19409 2 . GLY 77 77 19409 2 . VAL 78 78 19409 2 . GLN 79 79 19409 2 . LEU 80 80 19409 2 . THR 81 81 19409 2 . ALA 82 82 19409 2 . LYS 83 83 19409 2 . LEU 84 84 19409 2 . GLY 85 85 19409 2 . TYR 86 86 19409 2 . PRO 87 87 19409 2 . ILE 88 88 19409 2 . THR 89 89 19409 2 . ASP 90 90 19409 2 . ASP 91 91 19409 2 . LEU 92 92 19409 2 . ASP 93 93 19409 2 . ILE 94 94 19409 2 . TYR 95 95 19409 2 . THR 96 96 19409 2 . ARG 97 97 19409 2 . LEU 98 98 19409 2 . GLY 99 99 19409 2 . GLY 100 100 19409 2 . MET 101 101 19409 2 . VAL 102 102 19409 2 . TRP 103 103 19409 2 . ARG 104 104 19409 2 . ALA 105 105 19409 2 . ASP 106 106 19409 2 . THR 107 107 19409 2 . LYS 108 108 19409 2 . SER 109 109 19409 2 . ASN 110 110 19409 2 . VAL 111 111 19409 2 . TYR 112 112 19409 2 . GLY 113 113 19409 2 . LYS 114 114 19409 2 . ASN 115 115 19409 2 . HIS 116 116 19409 2 . ASP 117 117 19409 2 . THR 118 118 19409 2 . GLY 119 119 19409 2 . VAL 120 120 19409 2 . SER 121 121 19409 2 . PRO 122 122 19409 2 . VAL 123 123 19409 2 . PHE 124 124 19409 2 . ALA 125 125 19409 2 . GLY 126 126 19409 2 . GLY 127 127 19409 2 . VAL 128 128 19409 2 . GLU 129 129 19409 2 . TYR 130 130 19409 2 . ALA 131 131 19409 2 . ILE 132 132 19409 2 . THR 133 133 19409 2 . PRO 134 134 19409 2 . GLU 135 135 19409 2 . ILE 136 136 19409 2 . ALA 137 137 19409 2 . THR 138 138 19409 2 . ARG 139 139 19409 2 . LEU 140 140 19409 2 . GLU 141 141 19409 2 . TYR 142 142 19409 2 . GLN 143 143 19409 2 . TRP 144 144 19409 2 . THR 145 145 19409 2 . ASN 146 146 19409 2 . ASN 147 147 19409 2 . ILE 148 148 19409 2 . GLY 149 149 19409 2 . ASP 150 150 19409 2 . ALA 151 151 19409 2 . HIS 152 152 19409 2 . THR 153 153 19409 2 . ILE 154 154 19409 2 . GLY 155 155 19409 2 . THR 156 156 19409 2 . ARG 157 157 19409 2 . PRO 158 158 19409 2 . ASP 159 159 19409 2 . ASN 160 160 19409 2 . GLY 161 161 19409 2 . MET 162 162 19409 2 . LEU 163 163 19409 2 . SER 164 164 19409 2 . LEU 165 165 19409 2 . GLY 166 166 19409 2 . VAL 167 167 19409 2 . SER 168 168 19409 2 . TYR 169 169 19409 2 . ARG 170 170 19409 2 . PHE 171 171 19409 2 . GLY 172 172 19409 2 . GLN 173 173 19409 2 . GLY 174 174 19409 2 . GLU 175 175 19409 2 . ALA 176 176 19409 2 . ALA 177 177 19409 2 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 19409 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Escherichia_Coli_Skp . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . 19409 1 2 2 $Escherichia_Coli_tOmpA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . 19409 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 19409 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Escherichia_Coli_Skp . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET28B-Skp . . . 19409 1 2 2 $Escherichia_Coli_tOmpA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET28B-tOmpA . . . 19409 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19409 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Protein samples were produced as a 3:1 ratio (Skp monomer per tOmpA)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Escherichia Coli tOmpA' '[U-100% 2H]' . . 2 $Escherichia_Coli_tOmpA . . . 0.6 1.05 mM . . . . 19409 1 2 'Escherichia Coli Skp (trimer)' '[U-100% 15N; U-99% 2H]' . . 1 $Escherichia_Coli_Skp . . . 0.6 1.05 mM . . . . 19409 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19409 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19409 1 5 MES 'natural abundance' . . . . . . 25 . . mM . . . . 19409 1 6 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 19409 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19409 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.150 . M 19409 1 pH 6.5 . pH 19409 1 pressure 1 . atm 19409 1 temperature 310 . K 19409 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19409 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19409 1 'Bruker Biospin' . . 19409 1 Guntert . . 19409 1 'Keller and Wuthrich' . . 19409 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19409 1 collection 19409 1 'data analysis' 19409 1 processing 19409 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19409 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AscendII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19409 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19409 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AscendII . 700 . . . 19409 1 2 spectrometer_2 Bruker Avance . 800 . . . 19409 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 19409 _Experiment_list.ID 1 _Experiment_list.Details ; 15N 1H chemical shifts were derived from the previous assigned Skp/OmpX as well as apo-Skp. Therefore no 3D assignment experiments were measured. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19409 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19409 _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 0.00 internal direct 1.000000000 . . . . . . . . . 19409 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19409 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19409 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19409 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 GLY H H 1 8.28 0.02 . 1 . . . . 1 GLY H . 19409 1 2 . 1 1 2 2 GLY N N 15 110.8 0.3 . 1 . . . . 1 GLY N . 19409 1 3 . 1 1 4 4 SER H H 1 7.96 0.02 . 1 . . . . 3 SER H . 19409 1 4 . 1 1 4 4 SER N N 15 119.1 0.3 . 1 . . . . 3 SER N . 19409 1 5 . 1 1 11 11 SER H H 1 7.80 0.02 . 1 . . . . 10 SER H . 19409 1 6 . 1 1 11 11 SER N N 15 113.8 0.3 . 1 . . . . 10 SER N . 19409 1 7 . 1 1 13 13 GLY H H 1 8.19 0.02 . 1 . . . . 12 GLY H . 19409 1 8 . 1 1 13 13 GLY N N 15 114.8 0.3 . 1 . . . . 12 GLY N . 19409 1 9 . 1 1 14 14 LEU H H 1 7.95 0.02 . 1 . . . . 13 LEU H . 19409 1 10 . 1 1 14 14 LEU N N 15 122.1 0.3 . 1 . . . . 13 LEU N . 19409 1 11 . 1 1 15 15 VAL H H 1 8.00 0.02 . 1 . . . . 14 VAL H . 19409 1 12 . 1 1 15 15 VAL N N 15 122.6 0.3 . 1 . . . . 14 VAL N . 19409 1 13 . 1 1 17 17 ARG H H 1 8.38 0.02 . 1 . . . . 16 ARG H . 19409 1 14 . 1 1 17 17 ARG N N 15 122.3 0.3 . 1 . . . . 16 ARG N . 19409 1 15 . 1 1 18 18 GLY H H 1 8.48 0.02 . 1 . . . . 17 GLY H . 19409 1 16 . 1 1 18 18 GLY N N 15 110.8 0.3 . 1 . . . . 17 GLY N . 19409 1 17 . 1 1 19 19 SER H H 1 8.15 0.02 . 1 . . . . 18 SER H . 19409 1 18 . 1 1 19 19 SER N N 15 115.8 0.3 . 1 . . . . 18 SER N . 19409 1 19 . 1 1 20 20 HIS H H 1 8.52 0.02 . 1 . . . . 19 HIS H . 19409 1 20 . 1 1 20 20 HIS N N 15 118.2 0.3 . 1 . . . . 19 HIS N . 19409 1 21 . 1 1 22 22 ALA H H 1 8.27 0.02 . 1 . . . . 21 ALA H . 19409 1 22 . 1 1 22 22 ALA N N 15 120.9 0.3 . 1 . . . . 21 ALA N . 19409 1 23 . 1 1 23 23 ASP H H 1 8.16 0.02 . 1 . . . . 22 ASP H . 19409 1 24 . 1 1 23 23 ASP N N 15 120.9 0.3 . 1 . . . . 22 ASP N . 19409 1 25 . 1 1 24 24 LYS H H 1 8.12 0.02 . 1 . . . . 23 LYS H . 19409 1 26 . 1 1 24 24 LYS N N 15 121.1 0.3 . 1 . . . . 23 LYS N . 19409 1 27 . 1 1 25 25 ILE H H 1 7.7 0.02 . 1 . . . . 24 ILE H . 19409 1 28 . 1 1 25 25 ILE N N 15 115.6 0.3 . 1 . . . . 24 ILE N . 19409 1 29 . 1 1 26 26 ALA H H 1 8.76 0.02 . 1 . . . . 25 ALA H . 19409 1 30 . 1 1 26 26 ALA N N 15 126.2 0.3 . 1 . . . . 25 ALA N . 19409 1 31 . 1 1 27 27 ILE H H 1 8.84 0.02 . 1 . . . . 26 ILE H . 19409 1 32 . 1 1 27 27 ILE N N 15 115.0 0.3 . 1 . . . . 26 ILE N . 19409 1 33 . 1 1 28 28 VAL H H 1 8.16 0.02 . 1 . . . . 27 VAL H . 19409 1 34 . 1 1 28 28 VAL N N 15 117.8 0.3 . 1 . . . . 27 VAL N . 19409 1 35 . 1 1 29 29 ASN H H 1 8.86 0.02 . 1 . . . . 28 ASN H . 19409 1 36 . 1 1 29 29 ASN N N 15 128.6 0.3 . 1 . . . . 28 ASN N . 19409 1 37 . 1 1 30 30 MET H H 1 8.09 0.02 . 1 . . . . 29 MET H . 19409 1 38 . 1 1 30 30 MET N N 15 124.4 0.3 . 1 . . . . 29 MET N . 19409 1 39 . 1 1 31 31 GLY H H 1 8.99 0.02 . 1 . . . . 30 GLY H . 19409 1 40 . 1 1 31 31 GLY N N 15 108.5 0.3 . 1 . . . . 30 GLY N . 19409 1 41 . 1 1 32 32 SER H H 1 7.74 0.02 . 1 . . . . 31 SER H . 19409 1 42 . 1 1 32 32 SER N N 15 117.1 0.3 . 1 . . . . 31 SER N . 19409 1 43 . 1 1 33 33 LEU H H 1 8.00 0.02 . 1 . . . . 32 LEU H . 19409 1 44 . 1 1 33 33 LEU N N 15 121.0 0.3 . 1 . . . . 32 LEU N . 19409 1 45 . 1 1 34 34 PHE H H 1 8.65 0.02 . 1 . . . . 33 PHE H . 19409 1 46 . 1 1 34 34 PHE N N 15 118.8 0.3 . 1 . . . . 33 PHE N . 19409 1 47 . 1 1 35 35 GLN H H 1 7.74 0.02 . 1 . . . . 34 GLN H . 19409 1 48 . 1 1 35 35 GLN N N 15 116.7 0.3 . 1 . . . . 34 GLN N . 19409 1 49 . 1 1 36 36 GLN H H 1 8.43 0.02 . 1 . . . . 35 GLN H . 19409 1 50 . 1 1 36 36 GLN N N 15 117.9 0.3 . 1 . . . . 35 GLN N . 19409 1 51 . 1 1 37 37 VAL H H 1 8.95 0.02 . 1 . . . . 36 VAL H . 19409 1 52 . 1 1 37 37 VAL N N 15 121.0 0.3 . 1 . . . . 36 VAL N . 19409 1 53 . 1 1 38 38 ALA H H 1 8.62 0.02 . 1 . . . . 37 ALA H . 19409 1 54 . 1 1 38 38 ALA N N 15 122.2 0.3 . 1 . . . . 37 ALA N . 19409 1 55 . 1 1 39 39 GLN H H 1 7.74 0.02 . 1 . . . . 38 GLN H . 19409 1 56 . 1 1 39 39 GLN N N 15 117.7 0.3 . 1 . . . . 38 GLN N . 19409 1 57 . 1 1 40 40 LYS H H 1 8.19 0.02 . 1 . . . . 39 LYS H . 19409 1 58 . 1 1 40 40 LYS N N 15 120.9 0.3 . 1 . . . . 39 LYS N . 19409 1 59 . 1 1 41 41 THR H H 1 8.00 0.02 . 1 . . . . 40 THR H . 19409 1 60 . 1 1 41 41 THR N N 15 107.6 0.3 . 1 . . . . 40 THR N . 19409 1 61 . 1 1 42 42 GLY H H 1 7.62 0.02 . 1 . . . . 41 GLY H . 19409 1 62 . 1 1 42 42 GLY N N 15 110.5 0.3 . 1 . . . . 41 GLY N . 19409 1 63 . 1 1 43 43 VAL H H 1 7.46 0.02 . 1 . . . . 42 VAL H . 19409 1 64 . 1 1 43 43 VAL N N 15 120.5 0.3 . 1 . . . . 42 VAL N . 19409 1 65 . 1 1 44 44 SER H H 1 8.48 0.02 . 1 . . . . 43 SER H . 19409 1 66 . 1 1 44 44 SER N N 15 115.4 0.3 . 1 . . . . 43 SER N . 19409 1 67 . 1 1 45 45 ASN H H 1 7.78 0.02 . 1 . . . . 44 ASN H . 19409 1 68 . 1 1 45 45 ASN N N 15 120.6 0.3 . 1 . . . . 44 ASN N . 19409 1 69 . 1 1 46 46 THR H H 1 8.29 0.02 . 1 . . . . 45 THR H . 19409 1 70 . 1 1 46 46 THR N N 15 118.6 0.3 . 1 . . . . 45 THR N . 19409 1 71 . 1 1 47 47 LEU H H 1 8.11 0.02 . 1 . . . . 46 LEU H . 19409 1 72 . 1 1 47 47 LEU N N 15 122.3 0.3 . 1 . . . . 46 LEU N . 19409 1 73 . 1 1 48 48 GLU H H 1 8.12 0.02 . 1 . . . . 47 GLU H . 19409 1 74 . 1 1 48 48 GLU N N 15 119.8 0.3 . 1 . . . . 47 GLU N . 19409 1 75 . 1 1 49 49 ASN H H 1 8.19 0.02 . 1 . . . . 48 ASN H . 19409 1 76 . 1 1 49 49 ASN N N 15 117.0 0.3 . 1 . . . . 48 ASN N . 19409 1 77 . 1 1 50 50 GLU H H 1 8.51 0.02 . 1 . . . . 49 GLU H . 19409 1 78 . 1 1 50 50 GLU N N 15 122.7 0.3 . 1 . . . . 49 GLU N . 19409 1 79 . 1 1 51 51 PHE H H 1 7.67 0.02 . 1 . . . . 50 PHE H . 19409 1 80 . 1 1 51 51 PHE N N 15 120.5 0.3 . 1 . . . . 50 PHE N . 19409 1 81 . 1 1 52 52 LYS H H 1 8.21 0.02 . 1 . . . . 51 LYS H . 19409 1 82 . 1 1 52 52 LYS N N 15 120.2 0.3 . 1 . . . . 51 LYS N . 19409 1 83 . 1 1 53 53 GLY H H 1 8.16 0.02 . 1 . . . . 52 GLY H . 19409 1 84 . 1 1 53 53 GLY N N 15 106.0 0.3 . 1 . . . . 52 GLY N . 19409 1 85 . 1 1 54 54 ARG H H 1 8.19 0.02 . 1 . . . . 53 ARG H . 19409 1 86 . 1 1 54 54 ARG N N 15 123.8 0.3 . 1 . . . . 53 ARG N . 19409 1 87 . 1 1 55 55 ALA H H 1 8.81 0.02 . 1 . . . . 54 ALA H . 19409 1 88 . 1 1 55 55 ALA N N 15 123.7 0.3 . 1 . . . . 54 ALA N . 19409 1 89 . 1 1 56 56 SER H H 1 8.34 0.02 . 1 . . . . 55 SER H . 19409 1 90 . 1 1 56 56 SER N N 15 115.2 0.3 . 1 . . . . 55 SER N . 19409 1 91 . 1 1 57 57 GLU H H 1 7.75 0.02 . 1 . . . . 56 GLU H . 19409 1 92 . 1 1 57 57 GLU N N 15 123.2 0.3 . 1 . . . . 56 GLU N . 19409 1 93 . 1 1 58 58 LEU H H 1 7.95 0.02 . 1 . . . . 57 LEU H . 19409 1 94 . 1 1 58 58 LEU N N 15 122.3 0.3 . 1 . . . . 57 LEU N . 19409 1 95 . 1 1 59 59 GLN H H 1 8.22 0.02 . 1 . . . . 58 GLN H . 19409 1 96 . 1 1 59 59 GLN N N 15 119.9 0.3 . 1 . . . . 58 GLN N . 19409 1 97 . 1 1 60 60 ARG H H 1 7.90 0.02 . 1 . . . . 59 ARG H . 19409 1 98 . 1 1 60 60 ARG N N 15 123.6 0.3 . 1 . . . . 59 ARG N . 19409 1 99 . 1 1 62 62 GLU H H 1 8.51 0.02 . 1 . . . . 61 GLU H . 19409 1 100 . 1 1 62 62 GLU N N 15 121.6 0.3 . 1 . . . . 61 GLU N . 19409 1 101 . 1 1 63 63 THR H H 1 8.12 0.02 . 1 . . . . 62 THR H . 19409 1 102 . 1 1 63 63 THR N N 15 116.0 0.3 . 1 . . . . 62 THR N . 19409 1 103 . 1 1 64 64 ASP H H 1 8.03 0.02 . 1 . . . . 63 ASP H . 19409 1 104 . 1 1 64 64 ASP N N 15 124.1 0.3 . 1 . . . . 63 ASP N . 19409 1 105 . 1 1 65 65 LEU H H 1 8.53 0.02 . 1 . . . . 64 LEU H . 19409 1 106 . 1 1 65 65 LEU N N 15 122.2 0.3 . 1 . . . . 64 LEU N . 19409 1 107 . 1 1 66 66 GLN H H 1 8.54 0.02 . 1 . . . . 65 GLN H . 19409 1 108 . 1 1 66 66 GLN N N 15 121.6 0.3 . 1 . . . . 65 GLN N . 19409 1 109 . 1 1 67 67 ALA H H 1 9.07 0.02 . 1 . . . . 66 ALA H . 19409 1 110 . 1 1 67 67 ALA N N 15 125.3 0.3 . 1 . . . . 66 ALA N . 19409 1 111 . 1 1 68 68 LYS H H 1 8.50 0.02 . 1 . . . . 67 LYS H . 19409 1 112 . 1 1 68 68 LYS N N 15 125.3 0.3 . 1 . . . . 67 LYS N . 19409 1 113 . 1 1 69 69 MET H H 1 8.12 0.02 . 1 . . . . 68 MET H . 19409 1 114 . 1 1 69 69 MET N N 15 120.8 0.3 . 1 . . . . 68 MET N . 19409 1 115 . 1 1 70 70 LYS H H 1 8.50 0.02 . 1 . . . . 69 LYS H . 19409 1 116 . 1 1 70 70 LYS N N 15 118.6 0.3 . 1 . . . . 69 LYS N . 19409 1 117 . 1 1 71 71 LYS H H 1 7.90 0.02 . 1 . . . . 70 LYS H . 19409 1 118 . 1 1 71 71 LYS N N 15 120.3 0.3 . 1 . . . . 70 LYS N . 19409 1 119 . 1 1 72 72 LEU H H 1 8.27 0.02 . 1 . . . . 71 LEU H . 19409 1 120 . 1 1 72 72 LEU N N 15 120.5 0.3 . 1 . . . . 71 LEU N . 19409 1 121 . 1 1 73 73 GLN H H 1 7.64 0.02 . 1 . . . . 72 GLN H . 19409 1 122 . 1 1 73 73 GLN N N 15 115.5 0.3 . 1 . . . . 72 GLN N . 19409 1 123 . 1 1 74 74 SER H H 1 7.45 0.02 . 1 . . . . 73 SER H . 19409 1 124 . 1 1 74 74 SER N N 15 111.9 0.3 . 1 . . . . 73 SER N . 19409 1 125 . 1 1 75 75 MET H H 1 7.43 0.02 . 1 . . . . 74 MET H . 19409 1 126 . 1 1 75 75 MET N N 15 122.9 0.3 . 1 . . . . 74 MET N . 19409 1 127 . 1 1 76 76 LYS H H 1 8.49 0.02 . 1 . . . . 75 LYS H . 19409 1 128 . 1 1 76 76 LYS N N 15 124.8 0.3 . 1 . . . . 75 LYS N . 19409 1 129 . 1 1 77 77 ALA H H 1 8.25 0.02 . 1 . . . . 76 ALA H . 19409 1 130 . 1 1 77 77 ALA N N 15 123.4 0.3 . 1 . . . . 76 ALA N . 19409 1 131 . 1 1 78 78 GLY H H 1 8.34 0.02 . 1 . . . . 77 GLY H . 19409 1 132 . 1 1 78 78 GLY N N 15 109.7 0.3 . 1 . . . . 77 GLY N . 19409 1 133 . 1 1 81 81 ARG H H 1 7.83 0.02 . 1 . . . . 80 ARG H . 19409 1 134 . 1 1 81 81 ARG N N 15 121.3 0.3 . 1 . . . . 80 ARG N . 19409 1 135 . 1 1 82 82 THR H H 1 8.05 0.02 . 1 . . . . 81 THR H . 19409 1 136 . 1 1 82 82 THR N N 15 116.1 0.3 . 1 . . . . 81 THR N . 19409 1 137 . 1 1 83 83 LYS H H 1 8.36 0.02 . 1 . . . . 82 LYS H . 19409 1 138 . 1 1 83 83 LYS N N 15 121.4 0.3 . 1 . . . . 82 LYS N . 19409 1 139 . 1 1 84 84 LEU H H 1 7.80 0.02 . 1 . . . . 83 LEU H . 19409 1 140 . 1 1 84 84 LEU N N 15 120.7 0.3 . 1 . . . . 83 LEU N . 19409 1 141 . 1 1 85 85 GLU H H 1 8.02 0.02 . 1 . . . . 84 GLU H . 19409 1 142 . 1 1 85 85 GLU N N 15 120.1 0.3 . 1 . . . . 84 GLU N . 19409 1 143 . 1 1 86 86 LYS H H 1 7.66 0.02 . 1 . . . . 85 LYS H . 19409 1 144 . 1 1 86 86 LYS N N 15 121.8 0.3 . 1 . . . . 85 LYS N . 19409 1 145 . 1 1 87 87 ASP H H 1 7.94 0.02 . 1 . . . . 86 ASP H . 19409 1 146 . 1 1 87 87 ASP N N 15 122.3 0.3 . 1 . . . . 86 ASP N . 19409 1 147 . 1 1 88 88 VAL H H 1 8.86 0.02 . 1 . . . . 87 VAL H . 19409 1 148 . 1 1 88 88 VAL N N 15 120.8 0.3 . 1 . . . . 87 VAL N . 19409 1 149 . 1 1 89 89 MET H H 1 8.25 0.02 . 1 . . . . 88 MET H . 19409 1 150 . 1 1 89 89 MET N N 15 119.4 0.3 . 1 . . . . 88 MET N . 19409 1 151 . 1 1 90 90 ALA H H 1 7.87 0.02 . 1 . . . . 89 ALA H . 19409 1 152 . 1 1 90 90 ALA N N 15 122.7 0.3 . 1 . . . . 89 ALA N . 19409 1 153 . 1 1 91 91 GLN H H 1 7.84 0.02 . 1 . . . . 90 GLN H . 19409 1 154 . 1 1 91 91 GLN N N 15 117.6 0.3 . 1 . . . . 90 GLN N . 19409 1 155 . 1 1 92 92 ARG H H 1 8.04 0.02 . 1 . . . . 91 ARG H . 19409 1 156 . 1 1 92 92 ARG N N 15 121.0 0.3 . 1 . . . . 91 ARG N . 19409 1 157 . 1 1 93 93 GLN H H 1 7.70 0.02 . 1 . . . . 92 GLN H . 19409 1 158 . 1 1 93 93 GLN N N 15 120.1 0.3 . 1 . . . . 92 GLN N . 19409 1 159 . 1 1 94 94 THR H H 1 8.16 0.02 . 1 . . . . 93 THR H . 19409 1 160 . 1 1 94 94 THR N N 15 118.2 0.3 . 1 . . . . 93 THR N . 19409 1 161 . 1 1 95 95 PHE H H 1 8.73 0.02 . 1 . . . . 94 PHE H . 19409 1 162 . 1 1 95 95 PHE N N 15 123.1 0.3 . 1 . . . . 94 PHE N . 19409 1 163 . 1 1 96 96 ALA H H 1 8.21 0.02 . 1 . . . . 95 ALA H . 19409 1 164 . 1 1 96 96 ALA N N 15 120.8 0.3 . 1 . . . . 95 ALA N . 19409 1 165 . 1 1 97 97 GLN H H 1 8.60 0.02 . 1 . . . . 96 GLN H . 19409 1 166 . 1 1 97 97 GLN N N 15 120.7 0.3 . 1 . . . . 96 GLN N . 19409 1 167 . 1 1 98 98 LYS H H 1 9.08 0.02 . 1 . . . . 97 LYS H . 19409 1 168 . 1 1 98 98 LYS N N 15 121.6 0.3 . 1 . . . . 97 LYS N . 19409 1 169 . 1 1 99 99 ALA H H 1 7.81 0.02 . 1 . . . . 98 ALA H . 19409 1 170 . 1 1 99 99 ALA N N 15 122.5 0.3 . 1 . . . . 98 ALA N . 19409 1 171 . 1 1 100 100 GLN H H 1 8.03 0.02 . 1 . . . . 99 GLN H . 19409 1 172 . 1 1 100 100 GLN N N 15 120.1 0.3 . 1 . . . . 99 GLN N . 19409 1 173 . 1 1 101 101 ALA H H 1 7.84 0.02 . 1 . . . . 100 ALA H . 19409 1 174 . 1 1 101 101 ALA N N 15 122.6 0.3 . 1 . . . . 100 ALA N . 19409 1 175 . 1 1 102 102 PHE H H 1 8.00 0.02 . 1 . . . . 101 PHE H . 19409 1 176 . 1 1 102 102 PHE N N 15 119.3 0.3 . 1 . . . . 101 PHE N . 19409 1 177 . 1 1 103 103 GLU H H 1 8.17 0.02 . 1 . . . . 102 GLU H . 19409 1 178 . 1 1 103 103 GLU N N 15 120.3 0.3 . 1 . . . . 102 GLU N . 19409 1 179 . 1 1 104 104 GLN H H 1 7.80 0.02 . 1 . . . . 103 GLN H . 19409 1 180 . 1 1 104 104 GLN N N 15 119.0 0.3 . 1 . . . . 103 GLN N . 19409 1 181 . 1 1 105 105 ASP H H 1 7.70 0.02 . 1 . . . . 104 ASP H . 19409 1 182 . 1 1 105 105 ASP N N 15 121.6 0.3 . 1 . . . . 104 ASP N . 19409 1 183 . 1 1 106 106 ARG H H 1 8.97 0.02 . 1 . . . . 105 ARG H . 19409 1 184 . 1 1 106 106 ARG N N 15 120.6 0.3 . 1 . . . . 105 ARG N . 19409 1 185 . 1 1 107 107 ALA H H 1 7.82 0.02 . 1 . . . . 106 ALA H . 19409 1 186 . 1 1 107 107 ALA N N 15 121.9 0.3 . 1 . . . . 106 ALA N . 19409 1 187 . 1 1 109 109 ARG H H 1 8.63 0.02 . 1 . . . . 108 ARG H . 19409 1 188 . 1 1 109 109 ARG N N 15 119.2 0.3 . 1 . . . . 108 ARG N . 19409 1 189 . 1 1 110 110 SER H H 1 8.41 0.02 . 1 . . . . 109 SER H . 19409 1 190 . 1 1 110 110 SER N N 15 115.3 0.3 . 1 . . . . 109 SER N . 19409 1 191 . 1 1 111 111 ASN H H 1 8.16 0.02 . 1 . . . . 110 ASN H . 19409 1 192 . 1 1 111 111 ASN N N 15 118.8 0.3 . 1 . . . . 110 ASN N . 19409 1 193 . 1 1 112 112 GLU H H 1 8.26 0.02 . 1 . . . . 111 GLU H . 19409 1 194 . 1 1 112 112 GLU N N 15 119.4 0.3 . 1 . . . . 111 GLU N . 19409 1 195 . 1 1 113 113 GLU H H 1 8.27 0.02 . 1 . . . . 112 GLU H . 19409 1 196 . 1 1 113 113 GLU N N 15 118.4 0.3 . 1 . . . . 112 GLU N . 19409 1 197 . 1 1 114 114 ARG H H 1 7.66 0.02 . 1 . . . . 113 ARG H . 19409 1 198 . 1 1 114 114 ARG N N 15 121.4 0.3 . 1 . . . . 113 ARG N . 19409 1 199 . 1 1 115 115 GLY H H 1 8.42 0.02 . 1 . . . . 114 GLY H . 19409 1 200 . 1 1 115 115 GLY N N 15 110.4 0.3 . 1 . . . . 114 GLY N . 19409 1 201 . 1 1 116 116 LYS H H 1 7.89 0.02 . 1 . . . . 115 LYS H . 19409 1 202 . 1 1 116 116 LYS N N 15 115.6 0.3 . 1 . . . . 115 LYS N . 19409 1 203 . 1 1 117 117 LEU H H 1 8.11 0.02 . 1 . . . . 116 LEU H . 19409 1 204 . 1 1 117 117 LEU N N 15 120.6 0.3 . 1 . . . . 116 LEU N . 19409 1 205 . 1 1 118 118 VAL H H 1 8.23 0.02 . 1 . . . . 117 VAL H . 19409 1 206 . 1 1 118 118 VAL N N 15 124.8 0.3 . 1 . . . . 117 VAL N . 19409 1 207 . 1 1 119 119 THR H H 1 8.33 0.02 . 1 . . . . 118 THR H . 19409 1 208 . 1 1 119 119 THR N N 15 116.9 0.3 . 1 . . . . 118 THR N . 19409 1 209 . 1 1 120 120 ARG H H 1 7.81 0.02 . 1 . . . . 119 ARG H . 19409 1 210 . 1 1 120 120 ARG N N 15 121.2 0.3 . 1 . . . . 119 ARG N . 19409 1 211 . 1 1 121 121 ILE H H 1 8.37 0.02 . 1 . . . . 120 ILE H . 19409 1 212 . 1 1 121 121 ILE N N 15 121.1 0.3 . 1 . . . . 120 ILE N . 19409 1 213 . 1 1 122 122 GLN H H 1 9.04 0.02 . 1 . . . . 121 GLN H . 19409 1 214 . 1 1 122 122 GLN N N 15 120.6 0.3 . 1 . . . . 121 GLN N . 19409 1 215 . 1 1 123 123 THR H H 1 8.26 0.02 . 1 . . . . 122 THR H . 19409 1 216 . 1 1 123 123 THR N N 15 116.6 0.3 . 1 . . . . 122 THR N . 19409 1 217 . 1 1 124 124 ALA H H 1 7.38 0.02 . 1 . . . . 123 ALA H . 19409 1 218 . 1 1 124 124 ALA N N 15 126.2 0.3 . 1 . . . . 123 ALA N . 19409 1 219 . 1 1 125 125 VAL H H 1 8.61 0.02 . 1 . . . . 124 VAL H . 19409 1 220 . 1 1 125 125 VAL N N 15 119.2 0.3 . 1 . . . . 124 VAL N . 19409 1 221 . 1 1 126 126 LYS H H 1 7.71 0.02 . 1 . . . . 125 LYS H . 19409 1 222 . 1 1 126 126 LYS N N 15 119.0 0.3 . 1 . . . . 125 LYS N . 19409 1 223 . 1 1 127 127 SER H H 1 7.68 0.02 . 1 . . . . 126 SER H . 19409 1 224 . 1 1 127 127 SER N N 15 119.3 0.3 . 1 . . . . 126 SER N . 19409 1 225 . 1 1 128 128 VAL H H 1 7.94 0.02 . 1 . . . . 127 VAL H . 19409 1 226 . 1 1 128 128 VAL N N 15 122.3 0.3 . 1 . . . . 127 VAL N . 19409 1 227 . 1 1 129 129 ALA H H 1 8.61 0.02 . 1 . . . . 128 ALA H . 19409 1 228 . 1 1 129 129 ALA N N 15 122.2 0.3 . 1 . . . . 128 ALA N . 19409 1 229 . 1 1 130 130 ASN H H 1 8.49 0.02 . 1 . . . . 129 ASN H . 19409 1 230 . 1 1 130 130 ASN N N 15 115.0 0.3 . 1 . . . . 129 ASN N . 19409 1 231 . 1 1 131 131 SER H H 1 7.85 0.02 . 1 . . . . 130 SER H . 19409 1 232 . 1 1 131 131 SER N N 15 115.6 0.3 . 1 . . . . 130 SER N . 19409 1 233 . 1 1 132 132 GLN H H 1 7.55 0.02 . 1 . . . . 131 GLN H . 19409 1 234 . 1 1 132 132 GLN N N 15 118.4 0.3 . 1 . . . . 131 GLN N . 19409 1 235 . 1 1 133 133 ASP H H 1 7.71 0.02 . 1 . . . . 132 ASP H . 19409 1 236 . 1 1 133 133 ASP N N 15 119.7 0.3 . 1 . . . . 132 ASP N . 19409 1 237 . 1 1 134 134 ILE H H 1 8.15 0.02 . 1 . . . . 133 ILE H . 19409 1 238 . 1 1 134 134 ILE N N 15 118.7 0.3 . 1 . . . . 133 ILE N . 19409 1 239 . 1 1 135 135 ASP H H 1 8.42 0.02 . 1 . . . . 134 ASP H . 19409 1 240 . 1 1 135 135 ASP N N 15 125.2 0.3 . 1 . . . . 134 ASP N . 19409 1 241 . 1 1 136 136 LEU H H 1 7.62 0.02 . 1 . . . . 135 LEU H . 19409 1 242 . 1 1 136 136 LEU N N 15 120.3 0.3 . 1 . . . . 135 LEU N . 19409 1 243 . 1 1 137 137 VAL H H 1 9.01 0.02 . 1 . . . . 136 VAL H . 19409 1 244 . 1 1 137 137 VAL N N 15 125.4 0.3 . 1 . . . . 136 VAL N . 19409 1 245 . 1 1 138 138 VAL H H 1 9.10 0.02 . 1 . . . . 137 VAL H . 19409 1 246 . 1 1 138 138 VAL N N 15 127.6 0.3 . 1 . . . . 137 VAL N . 19409 1 247 . 1 1 139 139 ASP H H 1 8.60 0.02 . 1 . . . . 138 ASP H . 19409 1 248 . 1 1 139 139 ASP N N 15 125.2 0.3 . 1 . . . . 138 ASP N . 19409 1 249 . 1 1 140 140 ALA H H 1 8.86 0.02 . 1 . . . . 139 ALA H . 19409 1 250 . 1 1 140 140 ALA N N 15 129.5 0.3 . 1 . . . . 139 ALA N . 19409 1 251 . 1 1 141 141 ASN H H 1 8.93 0.02 . 1 . . . . 140 ASN H . 19409 1 252 . 1 1 141 141 ASN N N 15 116.1 0.3 . 1 . . . . 140 ASN N . 19409 1 253 . 1 1 142 142 ALA H H 1 8.19 0.02 . 1 . . . . 141 ALA H . 19409 1 254 . 1 1 142 142 ALA N N 15 120.4 0.3 . 1 . . . . 141 ALA N . 19409 1 255 . 1 1 143 143 VAL H H 1 7.53 0.02 . 1 . . . . 142 VAL H . 19409 1 256 . 1 1 143 143 VAL N N 15 119.7 0.3 . 1 . . . . 142 VAL N . 19409 1 257 . 1 1 144 144 ALA H H 1 8.68 0.02 . 1 . . . . 143 ALA H . 19409 1 258 . 1 1 144 144 ALA N N 15 129.3 0.3 . 1 . . . . 143 ALA N . 19409 1 259 . 1 1 145 145 TYR H H 1 7.63 0.02 . 1 . . . . 144 TYR H . 19409 1 260 . 1 1 145 145 TYR N N 15 116.8 0.3 . 1 . . . . 144 TYR N . 19409 1 261 . 1 1 146 146 ASN H H 1 6.90 0.02 . 1 . . . . 145 ASN H . 19409 1 262 . 1 1 146 146 ASN N N 15 123.7 0.3 . 1 . . . . 145 ASN N . 19409 1 263 . 1 1 147 147 SER H H 1 8.87 0.02 . 1 . . . . 146 SER H . 19409 1 264 . 1 1 147 147 SER N N 15 119.3 0.3 . 1 . . . . 146 SER N . 19409 1 265 . 1 1 148 148 SER H H 1 8.65 0.02 . 1 . . . . 147 SER H . 19409 1 266 . 1 1 148 148 SER N N 15 114.2 0.3 . 1 . . . . 147 SER N . 19409 1 267 . 1 1 149 149 ASP H H 1 7.80 0.02 . 1 . . . . 148 ASP H . 19409 1 268 . 1 1 149 149 ASP N N 15 119.7 0.3 . 1 . . . . 148 ASP N . 19409 1 269 . 1 1 150 150 VAL H H 1 7.41 0.02 . 1 . . . . 149 VAL H . 19409 1 270 . 1 1 150 150 VAL N N 15 122.6 0.3 . 1 . . . . 149 VAL N . 19409 1 271 . 1 1 151 151 LYS H H 1 8.99 0.02 . 1 . . . . 150 LYS H . 19409 1 272 . 1 1 151 151 LYS N N 15 127.9 0.3 . 1 . . . . 150 LYS N . 19409 1 273 . 1 1 152 152 ASP H H 1 8.23 0.02 . 1 . . . . 151 ASP H . 19409 1 274 . 1 1 152 152 ASP N N 15 121.6 0.3 . 1 . . . . 151 ASP N . 19409 1 275 . 1 1 153 153 ILE H H 1 8.66 0.02 . 1 . . . . 152 ILE H . 19409 1 276 . 1 1 153 153 ILE N N 15 118.4 0.3 . 1 . . . . 152 ILE N . 19409 1 277 . 1 1 154 154 THR H H 1 8.86 0.02 . 1 . . . . 153 THR H . 19409 1 278 . 1 1 154 154 THR N N 15 121.6 0.3 . 1 . . . . 153 THR N . 19409 1 279 . 1 1 155 155 ALA H H 1 8.72 0.02 . 1 . . . . 154 ALA H . 19409 1 280 . 1 1 155 155 ALA N N 15 121.9 0.3 . 1 . . . . 154 ALA N . 19409 1 281 . 1 1 156 156 ASP H H 1 7.70 0.02 . 1 . . . . 155 ASP H . 19409 1 282 . 1 1 156 156 ASP N N 15 118.9 0.3 . 1 . . . . 155 ASP N . 19409 1 283 . 1 1 157 157 VAL H H 1 8.39 0.02 . 1 . . . . 156 VAL H . 19409 1 284 . 1 1 157 157 VAL N N 15 120.6 0.3 . 1 . . . . 156 VAL N . 19409 1 285 . 1 1 158 158 LEU H H 1 8.08 0.02 . 1 . . . . 157 LEU H . 19409 1 286 . 1 1 158 158 LEU N N 15 120.3 0.3 . 1 . . . . 157 LEU N . 19409 1 287 . 1 1 159 159 LYS H H 1 7.21 0.02 . 1 . . . . 158 LYS H . 19409 1 288 . 1 1 159 159 LYS N N 15 115.5 0.3 . 1 . . . . 158 LYS N . 19409 1 289 . 1 1 160 160 GLN H H 1 7.49 0.02 . 1 . . . . 159 GLN H . 19409 1 290 . 1 1 160 160 GLN N N 15 115.8 0.3 . 1 . . . . 159 GLN N . 19409 1 291 . 1 1 161 161 VAL H H 1 7.33 0.02 . 1 . . . . 160 VAL H . 19409 1 292 . 1 1 161 161 VAL N N 15 121.3 0.3 . 1 . . . . 160 VAL N . 19409 1 293 . 1 1 162 162 LYS H H 1 7.89 0.02 . 1 . . . . 161 LYS H . 19409 1 294 . 1 1 162 162 LYS N N 15 132.9 0.3 . 1 . . . . 161 LYS N . 19409 1 stop_ save_