data_15546 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15546 _Entry.Title ; Chemical Shift Assignment of the Transmembrane Helices of DsbB by 3D Magic Angle Spinning NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-11-05 _Entry.Accession_date 2007-11-05 _Entry.Last_release_date 2008-06-27 _Entry.Original_release_date 2008-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _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 Ying Li . . . 15546 2 Deborah Berthold . A. . 15546 3 Heather Frericks-Schmidt . L. . 15546 4 Robert Gennis . B. . 15546 5 Chad Rienstra . M. . 15546 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rienstra Group, University of Ilinois at Urbana-Champaign' . 15546 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15546 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 15546 '15N chemical shifts' 57 15546 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 . . 2008-06-27 2007-11-05 original author . 15546 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15546 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18227427 _Citation.Full_citation . _Citation.Title 'Chemical shift assignment of the transmembrane helices of DsbB, a 20-kDa integral membrane enzyme, by 3D magic-angle spinning NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 199 _Citation.Page_last 204 _Citation.Year 2008 _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 Ying Li . . . 15546 1 2 Deborah Berthold . A. . 15546 1 3 Robert Gennis . B. . 15546 1 4 Chad Rienstra . M. . 15546 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15546 _Assembly.ID 1 _Assembly.Name DsbB-ubiquinone _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _Assembly.Molecular_mass . _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 'DsbB ploypeptide' 1 $DsbB A . yes native no no . . . 15546 1 2 substrate 2 $UQ8 B . no native no no . . . 15546 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide 1 . 1 'DsbB ploypeptide' 1 CYS 104 104 SG . 1 'DsbB ploypeptide' 1 CYS 130 130 SG . 'DsbB ploypeptide' 104 cys SG . 'DsbB ploypeptide' 130 cys SG 15546 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DsbB _Entity.Sf_category entity _Entity.Sf_framecode DsbB _Entity.Entry_ID 15546 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DsbB _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 ; MLRFLNQASQGRGAWLLMAF TALALELTALWFQHVMLLKP SVLCIYERVALFGVLGAALI GAIAPKTPLRYVAMVIWLYS AFRGVQLTYEHTMLQLYPSP FATCDFMVRFPEWLPLDKWV PQVFVASGDCAERQWDFLGL EMPQWLLGIFIAYLIVAVLV VISQPFKAKKRDLFGRGSRS HHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 186 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-26 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 18395 . DsbB . . . . . 94.62 176 99.43 99.43 1.12e-121 . . . . 15546 1 2 no BMRB 18493 . DsbB . . . . . 94.62 176 100.00 100.00 1.71e-122 . . . . 15546 1 3 no PDB 2HI7 . "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" . . . . . 94.62 176 98.86 98.86 2.79e-120 . . . . 15546 1 4 no PDB 2LEG . "Membrane Protein Complex Dsbb-Dsba Structure By Joint Calculations With Solid-State Nmr And X-Ray Experimental Data" . . . . . 94.62 176 98.86 98.86 2.79e-120 . . . . 15546 1 5 no PDB 2LTQ . "High Resolution Structure Of Dsbb C41s By Joint Calculation With Solid-state Nmr And X-ray Data" . . . . . 94.62 176 100.00 100.00 1.71e-122 . . . . 15546 1 6 no PDB 2ZUP . "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" . . . . . 94.62 176 98.86 98.86 2.79e-120 . . . . 15546 1 7 no PDB 2ZUQ . "Crystal Structure Of Dsbb-Fab Complex" . . . . . 94.62 176 100.00 100.00 1.71e-122 . . . . 15546 1 8 no PDB 3E9J . "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" . . . . . 100.00 182 97.31 97.31 2.83e-125 . . . . 15546 1 9 no DBJ BAA36032 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K12 substr. W3110]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 10 no DBJ BAB35103 . "protein-disulfide oxidoreductase [Escherichia coli O157:H7 str. Sakai]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 11 no DBJ BAG76757 . "disulfide bond formation protein [Escherichia coli SE11]" . . . . . 94.62 176 97.16 97.73 1.51e-118 . . . . 15546 1 12 no DBJ BAI24997 . "oxidoreductase DsbB [Escherichia coli O26:H11 str. 11368]" . . . . . 94.62 176 97.73 98.30 6.69e-120 . . . . 15546 1 13 no DBJ BAI30121 . "oxidoreductase DsbB [Escherichia coli O103:H2 str. 12009]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 14 no EMBL CAP75720 . "Disulfide bond formation protein B [Escherichia coli LF82]" . . . . . 94.62 176 97.16 97.73 6.02e-119 . . . . 15546 1 15 no EMBL CAQ31687 . "DsbB[reduced] [Escherichia coli BL21(DE3)]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 16 no EMBL CAQ98064 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli IAI1]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 17 no EMBL CAR02574 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli S88]" . . . . . 94.62 176 97.16 97.73 6.02e-119 . . . . 15546 1 18 no EMBL CAR12682 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli UMN026]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 19 no GB AAA23711 . "oxido-reductase [Escherichia coli]" . . . . . 94.62 178 98.30 98.30 1.93e-120 . . . . 15546 1 20 no GB AAB25233 . "DsbB=disulfide bond formation protein [Escherichia coli, Peptide, 176 aa]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 21 no GB AAC74269 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 22 no GB AAG56036 . "reoxidizes DsbA protein following formation of disulfide bond in P-ring of flagella [Escherichia coli O157:H7 str. EDL933]" . . . . . 94.62 176 97.73 97.73 1.62e-119 . . . . 15546 1 23 no GB AAN42789 . "disulfide bond formation protein dsbB [Shigella flexneri 2a str. 301]" . . . . . 94.62 176 97.73 98.30 6.69e-120 . . . . 15546 1 24 no PIR H85696 . "hypothetical protein dsbB [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" . . . . . 94.62 176 97.73 97.73 1.62e-119 . . . . 15546 1 25 no REF NP_309707 . "disulfide bond formation protein B [Escherichia coli O157:H7 str. Sakai]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 26 no REF NP_415703 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 27 no REF NP_707082 . "disulfide bond formation protein B [Shigella flexneri 2a str. 301]" . . . . . 94.62 176 97.73 98.30 6.69e-120 . . . . 15546 1 28 no REF WP_000652474 . "disulfide bond formation protein B, partial [Escherichia coli]" . . . . . 65.59 122 100.00 100.00 7.92e-82 . . . . 15546 1 29 no REF WP_000943442 . "disulfide bond formation protein B [Escherichia coli]" . . . . . 94.62 176 97.73 98.30 1.09e-119 . . . . 15546 1 30 no SP A1AAA8 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 94.62 176 97.16 97.73 6.02e-119 . . . . 15546 1 31 no SP P0A6M2 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 32 no SP P0A6M3 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 94.62 176 98.30 98.30 3.01e-120 . . . . 15546 1 33 no SP P59343 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 94.62 176 97.16 97.73 6.02e-119 . . . . 15546 1 34 no SP Q0T5L6 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 94.62 176 97.73 98.30 6.69e-120 . . . . 15546 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 . 15546 1 2 . LEU . 15546 1 3 . ARG . 15546 1 4 . PHE . 15546 1 5 . LEU . 15546 1 6 . ASN . 15546 1 7 . GLN . 15546 1 8 . ALA . 15546 1 9 . SER . 15546 1 10 . GLN . 15546 1 11 . GLY . 15546 1 12 . ARG . 15546 1 13 . GLY . 15546 1 14 . ALA . 15546 1 15 . TRP . 15546 1 16 . LEU . 15546 1 17 . LEU . 15546 1 18 . MET . 15546 1 19 . ALA . 15546 1 20 . PHE . 15546 1 21 . THR . 15546 1 22 . ALA . 15546 1 23 . LEU . 15546 1 24 . ALA . 15546 1 25 . LEU . 15546 1 26 . GLU . 15546 1 27 . LEU . 15546 1 28 . THR . 15546 1 29 . ALA . 15546 1 30 . LEU . 15546 1 31 . TRP . 15546 1 32 . PHE . 15546 1 33 . GLN . 15546 1 34 . HIS . 15546 1 35 . VAL . 15546 1 36 . MET . 15546 1 37 . LEU . 15546 1 38 . LEU . 15546 1 39 . LYS . 15546 1 40 . PRO . 15546 1 41 . SER . 15546 1 42 . VAL . 15546 1 43 . LEU . 15546 1 44 . CYS . 15546 1 45 . ILE . 15546 1 46 . TYR . 15546 1 47 . GLU . 15546 1 48 . ARG . 15546 1 49 . VAL . 15546 1 50 . ALA . 15546 1 51 . LEU . 15546 1 52 . PHE . 15546 1 53 . GLY . 15546 1 54 . VAL . 15546 1 55 . LEU . 15546 1 56 . GLY . 15546 1 57 . ALA . 15546 1 58 . ALA . 15546 1 59 . LEU . 15546 1 60 . ILE . 15546 1 61 . GLY . 15546 1 62 . ALA . 15546 1 63 . ILE . 15546 1 64 . ALA . 15546 1 65 . PRO . 15546 1 66 . LYS . 15546 1 67 . THR . 15546 1 68 . PRO . 15546 1 69 . LEU . 15546 1 70 . ARG . 15546 1 71 . TYR . 15546 1 72 . VAL . 15546 1 73 . ALA . 15546 1 74 . MET . 15546 1 75 . VAL . 15546 1 76 . ILE . 15546 1 77 . TRP . 15546 1 78 . LEU . 15546 1 79 . TYR . 15546 1 80 . SER . 15546 1 81 . ALA . 15546 1 82 . PHE . 15546 1 83 . ARG . 15546 1 84 . GLY . 15546 1 85 . VAL . 15546 1 86 . GLN . 15546 1 87 . LEU . 15546 1 88 . THR . 15546 1 89 . TYR . 15546 1 90 . GLU . 15546 1 91 . HIS . 15546 1 92 . THR . 15546 1 93 . MET . 15546 1 94 . LEU . 15546 1 95 . GLN . 15546 1 96 . LEU . 15546 1 97 . TYR . 15546 1 98 . PRO . 15546 1 99 . SER . 15546 1 100 . PRO . 15546 1 101 . PHE . 15546 1 102 . ALA . 15546 1 103 . THR . 15546 1 104 . CYS . 15546 1 105 . ASP . 15546 1 106 . PHE . 15546 1 107 . MET . 15546 1 108 . VAL . 15546 1 109 . ARG . 15546 1 110 . PHE . 15546 1 111 . PRO . 15546 1 112 . GLU . 15546 1 113 . TRP . 15546 1 114 . LEU . 15546 1 115 . PRO . 15546 1 116 . LEU . 15546 1 117 . ASP . 15546 1 118 . LYS . 15546 1 119 . TRP . 15546 1 120 . VAL . 15546 1 121 . PRO . 15546 1 122 . GLN . 15546 1 123 . VAL . 15546 1 124 . PHE . 15546 1 125 . VAL . 15546 1 126 . ALA . 15546 1 127 . SER . 15546 1 128 . GLY . 15546 1 129 . ASP . 15546 1 130 . CYS . 15546 1 131 . ALA . 15546 1 132 . GLU . 15546 1 133 . ARG . 15546 1 134 . GLN . 15546 1 135 . TRP . 15546 1 136 . ASP . 15546 1 137 . PHE . 15546 1 138 . LEU . 15546 1 139 . GLY . 15546 1 140 . LEU . 15546 1 141 . GLU . 15546 1 142 . MET . 15546 1 143 . PRO . 15546 1 144 . GLN . 15546 1 145 . TRP . 15546 1 146 . LEU . 15546 1 147 . LEU . 15546 1 148 . GLY . 15546 1 149 . ILE . 15546 1 150 . PHE . 15546 1 151 . ILE . 15546 1 152 . ALA . 15546 1 153 . TYR . 15546 1 154 . LEU . 15546 1 155 . ILE . 15546 1 156 . VAL . 15546 1 157 . ALA . 15546 1 158 . VAL . 15546 1 159 . LEU . 15546 1 160 . VAL . 15546 1 161 . VAL . 15546 1 162 . ILE . 15546 1 163 . SER . 15546 1 164 . GLN . 15546 1 165 . PRO . 15546 1 166 . PHE . 15546 1 167 . LYS . 15546 1 168 . ALA . 15546 1 169 . LYS . 15546 1 170 . LYS . 15546 1 171 . ARG . 15546 1 172 . ASP . 15546 1 173 . LEU . 15546 1 174 . PHE . 15546 1 175 . GLY . 15546 1 176 . ARG . 15546 1 177 . GLY . 15546 1 178 . SER . 15546 1 179 . ARG . 15546 1 180 . SER . 15546 1 181 . HIS . 15546 1 182 . HIS . 15546 1 183 . HIS . 15546 1 184 . HIS . 15546 1 185 . HIS . 15546 1 186 . HIS . 15546 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 15546 1 . LEU 2 2 15546 1 . ARG 3 3 15546 1 . PHE 4 4 15546 1 . LEU 5 5 15546 1 . ASN 6 6 15546 1 . GLN 7 7 15546 1 . ALA 8 8 15546 1 . SER 9 9 15546 1 . GLN 10 10 15546 1 . GLY 11 11 15546 1 . ARG 12 12 15546 1 . GLY 13 13 15546 1 . ALA 14 14 15546 1 . TRP 15 15 15546 1 . LEU 16 16 15546 1 . LEU 17 17 15546 1 . MET 18 18 15546 1 . ALA 19 19 15546 1 . PHE 20 20 15546 1 . THR 21 21 15546 1 . ALA 22 22 15546 1 . LEU 23 23 15546 1 . ALA 24 24 15546 1 . LEU 25 25 15546 1 . GLU 26 26 15546 1 . LEU 27 27 15546 1 . THR 28 28 15546 1 . ALA 29 29 15546 1 . LEU 30 30 15546 1 . TRP 31 31 15546 1 . PHE 32 32 15546 1 . GLN 33 33 15546 1 . HIS 34 34 15546 1 . VAL 35 35 15546 1 . MET 36 36 15546 1 . LEU 37 37 15546 1 . LEU 38 38 15546 1 . LYS 39 39 15546 1 . PRO 40 40 15546 1 . SER 41 41 15546 1 . VAL 42 42 15546 1 . LEU 43 43 15546 1 . CYS 44 44 15546 1 . ILE 45 45 15546 1 . TYR 46 46 15546 1 . GLU 47 47 15546 1 . ARG 48 48 15546 1 . VAL 49 49 15546 1 . ALA 50 50 15546 1 . LEU 51 51 15546 1 . PHE 52 52 15546 1 . GLY 53 53 15546 1 . VAL 54 54 15546 1 . LEU 55 55 15546 1 . GLY 56 56 15546 1 . ALA 57 57 15546 1 . ALA 58 58 15546 1 . LEU 59 59 15546 1 . ILE 60 60 15546 1 . GLY 61 61 15546 1 . ALA 62 62 15546 1 . ILE 63 63 15546 1 . ALA 64 64 15546 1 . PRO 65 65 15546 1 . LYS 66 66 15546 1 . THR 67 67 15546 1 . PRO 68 68 15546 1 . LEU 69 69 15546 1 . ARG 70 70 15546 1 . TYR 71 71 15546 1 . VAL 72 72 15546 1 . ALA 73 73 15546 1 . MET 74 74 15546 1 . VAL 75 75 15546 1 . ILE 76 76 15546 1 . TRP 77 77 15546 1 . LEU 78 78 15546 1 . TYR 79 79 15546 1 . SER 80 80 15546 1 . ALA 81 81 15546 1 . PHE 82 82 15546 1 . ARG 83 83 15546 1 . GLY 84 84 15546 1 . VAL 85 85 15546 1 . GLN 86 86 15546 1 . LEU 87 87 15546 1 . THR 88 88 15546 1 . TYR 89 89 15546 1 . GLU 90 90 15546 1 . HIS 91 91 15546 1 . THR 92 92 15546 1 . MET 93 93 15546 1 . LEU 94 94 15546 1 . GLN 95 95 15546 1 . LEU 96 96 15546 1 . TYR 97 97 15546 1 . PRO 98 98 15546 1 . SER 99 99 15546 1 . PRO 100 100 15546 1 . PHE 101 101 15546 1 . ALA 102 102 15546 1 . THR 103 103 15546 1 . CYS 104 104 15546 1 . ASP 105 105 15546 1 . PHE 106 106 15546 1 . MET 107 107 15546 1 . VAL 108 108 15546 1 . ARG 109 109 15546 1 . PHE 110 110 15546 1 . PRO 111 111 15546 1 . GLU 112 112 15546 1 . TRP 113 113 15546 1 . LEU 114 114 15546 1 . PRO 115 115 15546 1 . LEU 116 116 15546 1 . ASP 117 117 15546 1 . LYS 118 118 15546 1 . TRP 119 119 15546 1 . VAL 120 120 15546 1 . PRO 121 121 15546 1 . GLN 122 122 15546 1 . VAL 123 123 15546 1 . PHE 124 124 15546 1 . VAL 125 125 15546 1 . ALA 126 126 15546 1 . SER 127 127 15546 1 . GLY 128 128 15546 1 . ASP 129 129 15546 1 . CYS 130 130 15546 1 . ALA 131 131 15546 1 . GLU 132 132 15546 1 . ARG 133 133 15546 1 . GLN 134 134 15546 1 . TRP 135 135 15546 1 . ASP 136 136 15546 1 . PHE 137 137 15546 1 . LEU 138 138 15546 1 . GLY 139 139 15546 1 . LEU 140 140 15546 1 . GLU 141 141 15546 1 . MET 142 142 15546 1 . PRO 143 143 15546 1 . GLN 144 144 15546 1 . TRP 145 145 15546 1 . LEU 146 146 15546 1 . LEU 147 147 15546 1 . GLY 148 148 15546 1 . ILE 149 149 15546 1 . PHE 150 150 15546 1 . ILE 151 151 15546 1 . ALA 152 152 15546 1 . TYR 153 153 15546 1 . LEU 154 154 15546 1 . ILE 155 155 15546 1 . VAL 156 156 15546 1 . ALA 157 157 15546 1 . VAL 158 158 15546 1 . LEU 159 159 15546 1 . VAL 160 160 15546 1 . VAL 161 161 15546 1 . ILE 162 162 15546 1 . SER 163 163 15546 1 . GLN 164 164 15546 1 . PRO 165 165 15546 1 . PHE 166 166 15546 1 . LYS 167 167 15546 1 . ALA 168 168 15546 1 . LYS 169 169 15546 1 . LYS 170 170 15546 1 . ARG 171 171 15546 1 . ASP 172 172 15546 1 . LEU 173 173 15546 1 . PHE 174 174 15546 1 . GLY 175 175 15546 1 . ARG 176 176 15546 1 . GLY 177 177 15546 1 . SER 178 178 15546 1 . ARG 179 179 15546 1 . SER 180 180 15546 1 . HIS 181 181 15546 1 . HIS 182 182 15546 1 . HIS 183 183 15546 1 . HIS 184 184 15546 1 . HIS 185 185 15546 1 . HIS 186 186 15546 1 stop_ save_ save_UQ8 _Entity.Sf_category entity _Entity.Sf_framecode UQ8 _Entity.Entry_ID 15546 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name UQ8 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID UQ8 _Entity.Nonpolymer_comp_label $chem_comp_UQ8 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . UQ8 . 15546 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 15546 _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 $DsbB . 562 organism . 'Escherichia coli' . . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15546 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 15546 _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 $DsbB . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C43(DE3) . . . . . . . . . . . . . . . dsbB(Cys41Ser)-pQE70 . . . 'Inaba, K., Takahashi, Y. H., Fujieda, N., Kano, K., Miyoshi, H., Ito, K. J. Biol. Chem. 2004, 279, 6761-6768' . . 15546 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UQ8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UQ8 _Chem_comp.Entry_ID 15546 _Chem_comp.ID UQ8 _Chem_comp.Provenance . _Chem_comp.Name UBIQUINONE-1 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code UQ8 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H18 O4' _Chem_comp.Formula_weight 250.290 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 03:25:04 2007 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C SMILES OpenEye/OEToolkits 1.4.2 15546 UQ8 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15546 UQ8 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C SMILES CACTVS 2.87 15546 UQ8 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C SMILES_CANONICAL CACTVS 2.87 15546 UQ8 InChI=1/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 INCHI InChi 1 15546 UQ8 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15546 UQ8 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C10 . C10 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C11 . C11 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C3 . C3 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C4 . C4 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C5 . C5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C8 . C8 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 C9 . C9 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 CM2 . CM2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 CM3 . CM3 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 CM5 . CM5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H101 . H101 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H102 . H102 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H103 . H103 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H111 . H111 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H112 . H112 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H113 . H113 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H71 . H71 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H72 . H72 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 H8 . H8 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM21 . HM21 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM22 . HM22 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM23 . HM23 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM31 . HM31 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM32 . HM32 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM33 . HM33 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM51 . HM51 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM52 . HM52 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 HM53 . HM53 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 O1 . O1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 O3 . O3 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 O4 . O4 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15546 UQ8 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 . . . . 15546 UQ8 2 . SING C1 C2 . . . . 15546 UQ8 3 . SING C1 C6 . . . . 15546 UQ8 4 . SING C2 O2 . . . . 15546 UQ8 5 . DOUB C2 C3 . . . . 15546 UQ8 6 . SING O2 CM2 . . . . 15546 UQ8 7 . SING CM2 HM21 . . . . 15546 UQ8 8 . SING CM2 HM22 . . . . 15546 UQ8 9 . SING CM2 HM23 . . . . 15546 UQ8 10 . SING C3 O3 . . . . 15546 UQ8 11 . SING C3 C4 . . . . 15546 UQ8 12 . SING O3 CM3 . . . . 15546 UQ8 13 . SING CM3 HM31 . . . . 15546 UQ8 14 . SING CM3 HM32 . . . . 15546 UQ8 15 . SING CM3 HM33 . . . . 15546 UQ8 16 . DOUB C4 O4 . . . . 15546 UQ8 17 . SING C4 C5 . . . . 15546 UQ8 18 . SING C5 CM5 . . . . 15546 UQ8 19 . DOUB C5 C6 . . . . 15546 UQ8 20 . SING CM5 HM51 . . . . 15546 UQ8 21 . SING CM5 HM52 . . . . 15546 UQ8 22 . SING CM5 HM53 . . . . 15546 UQ8 23 . SING C6 C7 . . . . 15546 UQ8 24 . SING C7 C8 . . . . 15546 UQ8 25 . SING C7 H71 . . . . 15546 UQ8 26 . SING C7 H72 . . . . 15546 UQ8 27 . DOUB C8 C9 . . . . 15546 UQ8 28 . SING C8 H8 . . . . 15546 UQ8 29 . SING C9 C10 . . . . 15546 UQ8 30 . SING C9 C11 . . . . 15546 UQ8 31 . SING C10 H101 . . . . 15546 UQ8 32 . SING C10 H102 . . . . 15546 UQ8 33 . SING C10 H103 . . . . 15546 UQ8 34 . SING C11 H111 . . . . 15546 UQ8 35 . SING C11 H112 . . . . 15546 UQ8 36 . SING C11 H113 . . . . 15546 UQ8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15546 _Sample.ID 1 _Sample.Type solid _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 DsbB '[U-100% 13C; U-100% 15N]' . . 1 $DsbB . . 20 . . mg . . . . 15546 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 15546 _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' 25 . mM 15546 1 pH 7.5 . pH 15546 1 pressure 1 . atm 15546 1 'temperature controller setting' 223 . K 15546 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15546 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15546 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15546 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15546 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15546 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15546 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15546 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 15546 _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 Varian INOVA . 750 . . . 15546 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 15546 _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 '2D CC DARR mixing' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15546 1 2 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15546 1 3 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15546 1 4 '3D CAN(CO)CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15546 1 5 '3D CON(CA)CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15546 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 15546 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15546 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15546 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 15546 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D NCACX' . . . 15546 1 3 '3D NCOCX' . . . 15546 1 4 '3D CAN(CO)CX' . . . 15546 1 5 '3D CON(CA)CX' . . . 15546 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 16 16 LEU CA C 13 58.20 0.00 . 1 . . . . 16 L CA . 15546 1 2 . 1 1 16 16 LEU CG C 13 26.98 0.00 . 1 . . . . 16 L CG . 15546 1 3 . 1 1 17 17 LEU C C 13 178.54 0.18 . 1 . . . . 17 L C . 15546 1 4 . 1 1 17 17 LEU CA C 13 57.86 0.13 . 1 . . . . 17 L CA . 15546 1 5 . 1 1 17 17 LEU CB C 13 41.40 0.10 . 1 . . . . 17 L CB . 15546 1 6 . 1 1 17 17 LEU CG C 13 27.01 0.03 . 1 . . . . 17 L CG . 15546 1 7 . 1 1 17 17 LEU N N 15 118.49 0.04 . 1 . . . . 17 L N . 15546 1 8 . 1 1 18 18 MET C C 13 180.26 0.07 . 1 . . . . 18 M C . 15546 1 9 . 1 1 18 18 MET CA C 13 60.33 0.12 . 1 . . . . 18 M CA . 15546 1 10 . 1 1 18 18 MET CB C 13 31.67 0.11 . 1 . . . . 18 M CB . 15546 1 11 . 1 1 18 18 MET CG C 13 33.35 0.09 . 1 . . . . 18 M CG . 15546 1 12 . 1 1 18 18 MET N N 15 120.85 0.22 . 1 . . . . 18 M N . 15546 1 13 . 1 1 19 19 ALA C C 13 178.04 0.10 . 1 . . . . 19 A C . 15546 1 14 . 1 1 19 19 ALA CA C 13 55.59 0.10 . 1 . . . . 19 A CA . 15546 1 15 . 1 1 19 19 ALA CB C 13 17.92 0.09 . 1 . . . . 19 A CB . 15546 1 16 . 1 1 19 19 ALA N N 15 123.89 0.15 . 1 . . . . 19 A N . 15546 1 17 . 1 1 20 20 PHE C C 13 176.53 0.01 . 1 . . . . 20 F C . 15546 1 18 . 1 1 20 20 PHE CA C 13 62.49 0.15 . 1 . . . . 20 F CA . 15546 1 19 . 1 1 20 20 PHE N N 15 118.19 0.10 . 1 . . . . 20 F N . 15546 1 20 . 1 1 21 21 THR C C 13 174.08 0.08 . 1 . . . . 21 T C . 15546 1 21 . 1 1 21 21 THR CA C 13 66.06 0.09 . 1 . . . . 21 T CA . 15546 1 22 . 1 1 21 21 THR CB C 13 69.09 0.12 . 1 . . . . 21 T CB . 15546 1 23 . 1 1 21 21 THR CG2 C 13 22.60 0.00 . 1 . . . . 21 T CG2 . 15546 1 24 . 1 1 21 21 THR N N 15 109.25 0.13 . 1 . . . . 21 T N . 15546 1 25 . 1 1 22 22 ALA C C 13 179.35 0.11 . 1 . . . . 22 A C . 15546 1 26 . 1 1 22 22 ALA CA C 13 54.90 0.10 . 1 . . . . 22 A CA . 15546 1 27 . 1 1 22 22 ALA CB C 13 17.73 0.08 . 1 . . . . 22 A CB . 15546 1 28 . 1 1 22 22 ALA N N 15 123.53 0.08 . 1 . . . . 22 A N . 15546 1 29 . 1 1 23 23 LEU C C 13 177.77 0.02 . 1 . . . . 23 L C . 15546 1 30 . 1 1 23 23 LEU CA C 13 57.82 0.07 . 1 . . . . 23 L CA . 15546 1 31 . 1 1 23 23 LEU CB C 13 41.43 0.00 . 1 . . . . 23 L CB . 15546 1 32 . 1 1 23 23 LEU CD1 C 13 22.92 0.00 . 2 . . . . 23 L CD1 . 15546 1 33 . 1 1 23 23 LEU CG C 13 26.89 0.11 . 1 . . . . 23 L CG . 15546 1 34 . 1 1 23 23 LEU N N 15 118.99 0.06 . 1 . . . . 23 L N . 15546 1 35 . 1 1 24 24 ALA C C 13 180.56 0.07 . 1 . . . . 24 A C . 15546 1 36 . 1 1 24 24 ALA CA C 13 55.27 0.08 . 1 . . . . 24 A CA . 15546 1 37 . 1 1 24 24 ALA CB C 13 17.52 0.14 . 1 . . . . 24 A CB . 15546 1 38 . 1 1 24 24 ALA N N 15 119.86 0.12 . 1 . . . . 24 A N . 15546 1 39 . 1 1 25 25 LEU CA C 13 58.13 0.13 . 1 . . . . 25 L CA . 15546 1 40 . 1 1 25 25 LEU CB C 13 43.77 0.00 . 1 . . . . 25 L CB . 15546 1 41 . 1 1 25 25 LEU CG C 13 27.23 0.00 . 1 . . . . 25 L CG . 15546 1 42 . 1 1 25 25 LEU N N 15 119.96 0.23 . 1 . . . . 25 L N . 15546 1 43 . 1 1 28 28 THR C C 13 175.03 0.12 . 1 . . . . 28 T C . 15546 1 44 . 1 1 28 28 THR CA C 13 67.38 0.02 . 1 . . . . 28 T CA . 15546 1 45 . 1 1 29 29 ALA C C 13 179.59 0.09 . 1 . . . . 29 A C . 15546 1 46 . 1 1 29 29 ALA CA C 13 56.05 0.18 . 1 . . . . 29 A CA . 15546 1 47 . 1 1 29 29 ALA CB C 13 16.67 0.06 . 1 . . . . 29 A CB . 15546 1 48 . 1 1 29 29 ALA N N 15 122.54 0.35 . 1 . . . . 29 A N . 15546 1 49 . 1 1 30 30 LEU C C 13 178.02 0.00 . 1 . . . . 30 L C . 15546 1 50 . 1 1 30 30 LEU CA C 13 57.45 0.06 . 1 . . . . 30 L CA . 15546 1 51 . 1 1 30 30 LEU CB C 13 41.81 0.12 . 1 . . . . 30 L CB . 15546 1 52 . 1 1 30 30 LEU CD1 C 13 22.23 0.00 . 2 . . . . 30 L CD1 . 15546 1 53 . 1 1 30 30 LEU CG C 13 26.51 0.05 . 1 . . . . 30 L CG . 15546 1 54 . 1 1 30 30 LEU N N 15 117.40 0.03 . 1 . . . . 30 L N . 15546 1 55 . 1 1 43 43 LEU C C 13 179.10 0.20 . 1 . . . . 43 L C . 15546 1 56 . 1 1 43 43 LEU CA C 13 57.07 0.05 . 1 . . . . 43 L CA . 15546 1 57 . 1 1 43 43 LEU CG C 13 26.82 0.00 . 1 . . . . 43 L CG . 15546 1 58 . 1 1 44 44 CYS C C 13 177.46 0.05 . 1 . . . . 44 C C . 15546 1 59 . 1 1 44 44 CYS CA C 13 59.06 0.12 . 1 . . . . 44 C CA . 15546 1 60 . 1 1 44 44 CYS CB C 13 27.86 0.05 . 1 . . . . 44 C CB . 15546 1 61 . 1 1 44 44 CYS N N 15 114.11 0.17 . 1 . . . . 44 C N . 15546 1 62 . 1 1 45 45 ILE N N 15 121.76 0.03 . 1 . . . . 45 I N . 15546 1 63 . 1 1 49 49 VAL C C 13 176.92 0.07 . 1 . . . . 49 V C . 15546 1 64 . 1 1 49 49 VAL CA C 13 68.32 0.09 . 1 . . . . 49 V CA . 15546 1 65 . 1 1 49 49 VAL CB C 13 30.88 0.21 . 1 . . . . 49 V CB . 15546 1 66 . 1 1 49 49 VAL N N 15 120.91 0.00 . 1 . . . . 49 V N . 15546 1 67 . 1 1 50 50 ALA CA C 13 56.25 0.01 . 1 . . . . 50 A CA . 15546 1 68 . 1 1 50 50 ALA CB C 13 16.68 0.00 . 1 . . . . 50 A CB . 15546 1 69 . 1 1 50 50 ALA N N 15 123.01 0.10 . 1 . . . . 50 A N . 15546 1 70 . 1 1 51 51 LEU C C 13 177.84 0.06 . 1 . . . . 51 L C . 15546 1 71 . 1 1 51 51 LEU CA C 13 57.43 0.12 . 1 . . . . 51 L CA . 15546 1 72 . 1 1 51 51 LEU CB C 13 41.42 0.24 . 1 . . . . 51 L CB . 15546 1 73 . 1 1 51 51 LEU CG C 13 26.44 0.06 . 1 . . . . 51 L CG . 15546 1 74 . 1 1 51 51 LEU N N 15 115.50 0.01 . 1 . . . . 51 L N . 15546 1 75 . 1 1 52 52 PHE C C 13 179.04 0.09 . 1 . . . . 52 F C . 15546 1 76 . 1 1 52 52 PHE CA C 13 62.65 0.18 . 1 . . . . 52 F CA . 15546 1 77 . 1 1 52 52 PHE CB C 13 38.27 0.00 . 1 . . . . 52 F CB . 15546 1 78 . 1 1 52 52 PHE N N 15 122.69 0.12 . 1 . . . . 52 F N . 15546 1 79 . 1 1 53 53 GLY C C 13 175.33 0.17 . 1 . . . . 53 G C . 15546 1 80 . 1 1 53 53 GLY CA C 13 48.09 0.09 . 1 . . . . 53 G CA . 15546 1 81 . 1 1 53 53 GLY N N 15 110.86 0.16 . 1 . . . . 53 G N . 15546 1 82 . 1 1 54 54 VAL C C 13 176.90 0.07 . 1 . . . . 54 V C . 15546 1 83 . 1 1 54 54 VAL CA C 13 67.51 0.08 . 1 . . . . 54 V CA . 15546 1 84 . 1 1 54 54 VAL CB C 13 31.11 0.11 . 1 . . . . 54 V CB . 15546 1 85 . 1 1 54 54 VAL CG1 C 13 22.32 0.11 . 2 . . . . 54 V CG1 . 15546 1 86 . 1 1 54 54 VAL CG2 C 13 21.20 0.03 . 2 . . . . 54 V CG2 . 15546 1 87 . 1 1 54 54 VAL N N 15 121.84 0.11 . 1 . . . . 54 V N . 15546 1 88 . 1 1 55 55 LEU C C 13 178.02 0.19 . 1 . . . . 55 L C . 15546 1 89 . 1 1 55 55 LEU CA C 13 57.97 0.22 . 1 . . . . 55 L CA . 15546 1 90 . 1 1 55 55 LEU N N 15 120.01 0.09 . 1 . . . . 55 L N . 15546 1 91 . 1 1 56 56 GLY C C 13 174.54 0.13 . 1 . . . . 56 G C . 15546 1 92 . 1 1 56 56 GLY CA C 13 47.58 0.07 . 1 . . . . 56 G CA . 15546 1 93 . 1 1 56 56 GLY N N 15 106.35 0.08 . 1 . . . . 56 G N . 15546 1 94 . 1 1 57 57 ALA C C 13 178.57 0.07 . 1 . . . . 57 A C . 15546 1 95 . 1 1 57 57 ALA CA C 13 55.59 0.09 . 1 . . . . 57 A CA . 15546 1 96 . 1 1 57 57 ALA CB C 13 17.96 0.07 . 1 . . . . 57 A CB . 15546 1 97 . 1 1 57 57 ALA N N 15 122.96 0.15 . 1 . . . . 57 A N . 15546 1 98 . 1 1 58 58 ALA C C 13 179.27 0.18 . 1 . . . . 58 A C . 15546 1 99 . 1 1 58 58 ALA CA C 13 54.76 0.11 . 1 . . . . 58 A CA . 15546 1 100 . 1 1 58 58 ALA CB C 13 17.85 0.10 . 1 . . . . 58 A CB . 15546 1 101 . 1 1 58 58 ALA N N 15 118.81 0.13 . 1 . . . . 58 A N . 15546 1 102 . 1 1 59 59 LEU C C 13 177.70 0.05 . 1 . . . . 59 L C . 15546 1 103 . 1 1 59 59 LEU CA C 13 57.45 0.07 . 1 . . . . 59 L CA . 15546 1 104 . 1 1 59 59 LEU CB C 13 41.05 0.06 . 1 . . . . 59 L CB . 15546 1 105 . 1 1 59 59 LEU CG C 13 26.22 0.03 . 1 . . . . 59 L CG . 15546 1 106 . 1 1 59 59 LEU N N 15 115.36 0.13 . 1 . . . . 59 L N . 15546 1 107 . 1 1 60 60 ILE C C 13 179.86 0.14 . 1 . . . . 60 I C . 15546 1 108 . 1 1 60 60 ILE CA C 13 64.45 0.15 . 1 . . . . 60 I CA . 15546 1 109 . 1 1 60 60 ILE CB C 13 37.10 0.00 . 1 . . . . 60 I CB . 15546 1 110 . 1 1 60 60 ILE N N 15 116.19 0.13 . 1 . . . . 60 I N . 15546 1 111 . 1 1 61 61 GLY C C 13 173.60 0.07 . 1 . . . . 61 G C . 15546 1 112 . 1 1 61 61 GLY CA C 13 45.71 0.12 . 1 . . . . 61 G CA . 15546 1 113 . 1 1 61 61 GLY N N 15 110.31 0.12 . 1 . . . . 61 G N . 15546 1 114 . 1 1 62 62 ALA C C 13 176.26 0.00 . 1 . . . . 62 A C . 15546 1 115 . 1 1 62 62 ALA CA C 13 53.21 0.10 . 1 . . . . 62 A CA . 15546 1 116 . 1 1 62 62 ALA CB C 13 19.02 0.01 . 1 . . . . 62 A CB . 15546 1 117 . 1 1 62 62 ALA N N 15 118.95 0.16 . 1 . . . . 62 A N . 15546 1 118 . 1 1 63 63 ILE N N 15 116.46 0.00 . 1 . . . . 63 I N . 15546 1 119 . 1 1 72 72 VAL C C 13 177.58 0.14 . 1 . . . . 72 V C . 15546 1 120 . 1 1 72 72 VAL CA C 13 66.15 0.10 . 1 . . . . 72 V CA . 15546 1 121 . 1 1 72 72 VAL CB C 13 31.38 0.14 . 1 . . . . 72 V CB . 15546 1 122 . 1 1 72 72 VAL CG1 C 13 22.75 0.00 . 2 . . . . 72 V CG1 . 15546 1 123 . 1 1 72 72 VAL CG2 C 13 21.17 0.00 . 2 . . . . 72 V CG2 . 15546 1 124 . 1 1 72 72 VAL N N 15 119.00 0.00 . 1 . . . . 72 V N . 15546 1 125 . 1 1 73 73 ALA C C 13 179.69 0.12 . 1 . . . . 73 A C . 15546 1 126 . 1 1 73 73 ALA CA C 13 55.79 0.13 . 1 . . . . 73 A CA . 15546 1 127 . 1 1 73 73 ALA CB C 13 19.29 0.08 . 1 . . . . 73 A CB . 15546 1 128 . 1 1 73 73 ALA N N 15 120.04 0.13 . 1 . . . . 73 A N . 15546 1 129 . 1 1 74 74 MET C C 13 177.07 0.17 . 1 . . . . 74 M C . 15546 1 130 . 1 1 74 74 MET CA C 13 61.00 0.06 . 1 . . . . 74 M CA . 15546 1 131 . 1 1 74 74 MET CB C 13 33.65 0.00 . 1 . . . . 74 M CB . 15546 1 132 . 1 1 74 74 MET CG C 13 36.04 0.00 . 1 . . . . 74 M CG . 15546 1 133 . 1 1 74 74 MET N N 15 115.58 0.14 . 1 . . . . 74 M N . 15546 1 134 . 1 1 75 75 VAL C C 13 177.13 0.11 . 1 . . . . 75 V C . 15546 1 135 . 1 1 75 75 VAL CA C 13 67.78 0.15 . 1 . . . . 75 V CA . 15546 1 136 . 1 1 75 75 VAL CB C 13 31.47 0.18 . 1 . . . . 75 V CB . 15546 1 137 . 1 1 75 75 VAL CG1 C 13 23.33 0.15 . 2 . . . . 75 V CG1 . 15546 1 138 . 1 1 75 75 VAL CG2 C 13 21.56 0.00 . 2 . . . . 75 V CG2 . 15546 1 139 . 1 1 75 75 VAL N N 15 118.57 0.20 . 1 . . . . 75 V N . 15546 1 140 . 1 1 76 76 ILE C C 13 178.60 0.06 . 1 . . . . 76 I C . 15546 1 141 . 1 1 76 76 ILE CA C 13 65.97 0.16 . 1 . . . . 76 I CA . 15546 1 142 . 1 1 76 76 ILE CB C 13 38.46 0.06 . 1 . . . . 76 I CB . 15546 1 143 . 1 1 76 76 ILE CG1 C 13 31.33 0.00 . 1 . . . . 76 I CG1 . 15546 1 144 . 1 1 76 76 ILE CG2 C 13 16.99 0.00 . 1 . . . . 76 I CG2 . 15546 1 145 . 1 1 76 76 ILE N N 15 119.01 0.23 . 1 . . . . 76 I N . 15546 1 146 . 1 1 77 77 TRP C C 13 177.18 0.12 . 1 . . . . 77 W C . 15546 1 147 . 1 1 77 77 TRP CA C 13 58.81 0.11 . 1 . . . . 77 W CA . 15546 1 148 . 1 1 77 77 TRP CB C 13 30.83 0.18 . 1 . . . . 77 W CB . 15546 1 149 . 1 1 77 77 TRP CD1 C 13 122.57 0.00 . 4 . . . . 77 W CD1 . 15546 1 150 . 1 1 77 77 TRP CG C 13 114.13 0.00 . 1 . . . . 77 W CG . 15546 1 151 . 1 1 77 77 TRP N N 15 125.39 0.17 . 1 . . . . 77 W N . 15546 1 152 . 1 1 78 78 LEU C C 13 178.28 0.08 . 1 . . . . 78 L C . 15546 1 153 . 1 1 78 78 LEU CA C 13 58.24 0.20 . 1 . . . . 78 L CA . 15546 1 154 . 1 1 78 78 LEU CB C 13 43.80 0.18 . 1 . . . . 78 L CB . 15546 1 155 . 1 1 78 78 LEU CG C 13 27.08 0.18 . 1 . . . . 78 L CG . 15546 1 156 . 1 1 78 78 LEU N N 15 118.81 0.14 . 1 . . . . 78 L N . 15546 1 157 . 1 1 79 79 TYR C C 13 176.67 0.13 . 1 . . . . 79 Y C . 15546 1 158 . 1 1 79 79 TYR CA C 13 62.70 0.16 . 1 . . . . 79 Y CA . 15546 1 159 . 1 1 79 79 TYR N N 15 118.36 0.03 . 1 . . . . 79 Y N . 15546 1 160 . 1 1 80 80 SER C C 13 175.91 0.08 . 1 . . . . 80 S C . 15546 1 161 . 1 1 80 80 SER CA C 13 63.55 0.04 . 1 . . . . 80 S CA . 15546 1 162 . 1 1 80 80 SER N N 15 114.16 0.13 . 1 . . . . 80 S N . 15546 1 163 . 1 1 81 81 ALA C C 13 178.02 0.09 . 1 . . . . 81 A C . 15546 1 164 . 1 1 81 81 ALA CA C 13 55.18 0.09 . 1 . . . . 81 A CA . 15546 1 165 . 1 1 81 81 ALA CB C 13 17.86 0.07 . 1 . . . . 81 A CB . 15546 1 166 . 1 1 81 81 ALA N N 15 121.07 0.13 . 1 . . . . 81 A N . 15546 1 167 . 1 1 82 82 PHE N N 15 119.34 0.00 . 1 . . . . 82 F N . 15546 1 168 . 1 1 84 84 GLY C C 13 176.80 0.09 . 1 . . . . 84 G C . 15546 1 169 . 1 1 84 84 GLY CA C 13 46.18 0.00 . 1 . . . . 84 G CA . 15546 1 170 . 1 1 85 85 VAL C C 13 176.29 0.07 . 1 . . . . 85 V C . 15546 1 171 . 1 1 85 85 VAL CA C 13 67.05 0.10 . 1 . . . . 85 V CA . 15546 1 172 . 1 1 85 85 VAL CB C 13 30.83 0.08 . 1 . . . . 85 V CB . 15546 1 173 . 1 1 85 85 VAL CG1 C 13 23.76 0.00 . 2 . . . . 85 V CG1 . 15546 1 174 . 1 1 85 85 VAL CG2 C 13 21.78 0.00 . 2 . . . . 85 V CG2 . 15546 1 175 . 1 1 85 85 VAL N N 15 124.85 0.24 . 1 . . . . 85 V N . 15546 1 176 . 1 1 86 86 GLN C C 13 178.76 0.00 . 1 . . . . 86 Q C . 15546 1 177 . 1 1 86 86 GLN CA C 13 59.49 0.07 . 1 . . . . 86 Q CA . 15546 1 178 . 1 1 86 86 GLN CB C 13 29.28 0.00 . 1 . . . . 86 Q CB . 15546 1 179 . 1 1 86 86 GLN N N 15 116.56 0.23 . 1 . . . . 86 Q N . 15546 1 180 . 1 1 146 146 LEU C C 13 177.05 0.08 . 1 . . . . 146 L C . 15546 1 181 . 1 1 146 146 LEU CA C 13 56.61 0.04 . 1 . . . . 146 L CA . 15546 1 182 . 1 1 146 146 LEU CB C 13 41.56 0.00 . 1 . . . . 146 L CB . 15546 1 183 . 1 1 146 146 LEU CG C 13 26.14 0.00 . 1 . . . . 146 L CG . 15546 1 184 . 1 1 147 147 LEU C C 13 178.72 0.11 . 1 . . . . 147 L C . 15546 1 185 . 1 1 147 147 LEU CA C 13 58.13 0.12 . 1 . . . . 147 L CA . 15546 1 186 . 1 1 147 147 LEU CB C 13 40.83 0.08 . 1 . . . . 147 L CB . 15546 1 187 . 1 1 147 147 LEU CG C 13 27.41 0.21 . 1 . . . . 147 L CG . 15546 1 188 . 1 1 147 147 LEU N N 15 123.61 0.16 . 1 . . . . 147 L N . 15546 1 189 . 1 1 148 148 GLY C C 13 174.48 0.20 . 1 . . . . 148 G C . 15546 1 190 . 1 1 148 148 GLY CA C 13 48.15 0.04 . 1 . . . . 148 G CA . 15546 1 191 . 1 1 148 148 GLY N N 15 104.53 0.09 . 1 . . . . 148 G N . 15546 1 192 . 1 1 149 149 ILE C C 13 177.72 0.11 . 1 . . . . 149 I C . 15546 1 193 . 1 1 149 149 ILE CA C 13 65.99 0.07 . 1 . . . . 149 I CA . 15546 1 194 . 1 1 149 149 ILE CB C 13 38.37 0.08 . 1 . . . . 149 I CB . 15546 1 195 . 1 1 149 149 ILE CG1 C 13 29.86 0.06 . 1 . . . . 149 I CG1 . 15546 1 196 . 1 1 149 149 ILE CG2 C 13 18.15 0.02 . 1 . . . . 149 I CG2 . 15546 1 197 . 1 1 149 149 ILE N N 15 121.82 0.12 . 1 . . . . 149 I N . 15546 1 198 . 1 1 150 150 PHE C C 13 178.94 0.06 . 1 . . . . 150 F C . 15546 1 199 . 1 1 150 150 PHE CA C 13 63.41 0.12 . 1 . . . . 150 F CA . 15546 1 200 . 1 1 150 150 PHE CB C 13 38.27 0.19 . 1 . . . . 150 F CB . 15546 1 201 . 1 1 150 150 PHE N N 15 118.87 0.14 . 1 . . . . 150 F N . 15546 1 202 . 1 1 151 151 ILE C C 13 177.29 0.09 . 1 . . . . 151 I C . 15546 1 203 . 1 1 151 151 ILE CA C 13 66.63 0.06 . 1 . . . . 151 I CA . 15546 1 204 . 1 1 151 151 ILE CB C 13 37.38 0.07 . 1 . . . . 151 I CB . 15546 1 205 . 1 1 151 151 ILE CG1 C 13 31.01 0.00 . 1 . . . . 151 I CG1 . 15546 1 206 . 1 1 151 151 ILE CG2 C 13 18.01 0.12 . 1 . . . . 151 I CG2 . 15546 1 207 . 1 1 151 151 ILE N N 15 120.44 0.22 . 1 . . . . 151 I N . 15546 1 208 . 1 1 152 152 ALA C C 13 179.13 0.03 . 1 . . . . 152 A C . 15546 1 209 . 1 1 152 152 ALA CA C 13 56.27 0.10 . 1 . . . . 152 A CA . 15546 1 210 . 1 1 152 152 ALA CB C 13 17.92 0.14 . 1 . . . . 152 A CB . 15546 1 211 . 1 1 152 152 ALA N N 15 122.85 0.15 . 1 . . . . 152 A N . 15546 1 212 . 1 1 153 153 TYR C C 13 179.70 0.10 . 1 . . . . 153 Y C . 15546 1 213 . 1 1 153 153 TYR CA C 13 64.37 0.09 . 1 . . . . 153 Y CA . 15546 1 214 . 1 1 153 153 TYR CB C 13 39.56 0.05 . 1 . . . . 153 Y CB . 15546 1 215 . 1 1 153 153 TYR N N 15 116.19 0.09 . 1 . . . . 153 Y N . 15546 1 216 . 1 1 154 154 LEU C C 13 177.04 0.09 . 1 . . . . 154 L C . 15546 1 217 . 1 1 154 154 LEU CA C 13 57.88 0.08 . 1 . . . . 154 L CA . 15546 1 218 . 1 1 154 154 LEU CB C 13 41.88 0.11 . 1 . . . . 154 L CB . 15546 1 219 . 1 1 154 154 LEU CG C 13 27.06 0.06 . 1 . . . . 154 L CG . 15546 1 220 . 1 1 154 154 LEU N N 15 122.43 0.18 . 1 . . . . 154 L N . 15546 1 221 . 1 1 155 155 ILE C C 13 177.59 0.13 . 1 . . . . 155 I C . 15546 1 222 . 1 1 155 155 ILE CA C 13 66.04 0.13 . 1 . . . . 155 I CA . 15546 1 223 . 1 1 155 155 ILE CB C 13 38.23 0.14 . 1 . . . . 155 I CB . 15546 1 224 . 1 1 155 155 ILE CG1 C 13 31.49 0.00 . 1 . . . . 155 I CG1 . 15546 1 225 . 1 1 155 155 ILE N N 15 119.04 0.18 . 1 . . . . 155 I N . 15546 1 226 . 1 1 156 156 VAL C C 13 176.09 0.12 . 1 . . . . 156 V C . 15546 1 227 . 1 1 156 156 VAL CA C 13 67.72 0.06 . 1 . . . . 156 V CA . 15546 1 228 . 1 1 156 156 VAL CB C 13 31.75 0.11 . 1 . . . . 156 V CB . 15546 1 229 . 1 1 156 156 VAL CG1 C 13 24.32 0.00 . 2 . . . . 156 V CG1 . 15546 1 230 . 1 1 156 156 VAL CG2 C 13 23.06 0.08 . 2 . . . . 156 V CG2 . 15546 1 231 . 1 1 156 156 VAL N N 15 117.53 0.16 . 1 . . . . 156 V N . 15546 1 232 . 1 1 157 157 ALA C C 13 178.98 0.10 . 1 . . . . 157 A C . 15546 1 233 . 1 1 157 157 ALA CA C 13 54.80 0.07 . 1 . . . . 157 A CA . 15546 1 234 . 1 1 157 157 ALA CB C 13 16.04 0.07 . 1 . . . . 157 A CB . 15546 1 235 . 1 1 157 157 ALA N N 15 122.43 0.12 . 1 . . . . 157 A N . 15546 1 236 . 1 1 158 158 VAL C C 13 177.55 0.16 . 1 . . . . 158 V C . 15546 1 237 . 1 1 158 158 VAL CA C 13 67.19 0.12 . 1 . . . . 158 V CA . 15546 1 238 . 1 1 158 158 VAL CB C 13 31.40 0.12 . 1 . . . . 158 V CB . 15546 1 239 . 1 1 158 158 VAL CG1 C 13 23.55 0.00 . 2 . . . . 158 V CG1 . 15546 1 240 . 1 1 158 158 VAL CG2 C 13 21.90 0.00 . 2 . . . . 158 V CG2 . 15546 1 241 . 1 1 158 158 VAL N N 15 116.12 0.16 . 1 . . . . 158 V N . 15546 1 242 . 1 1 159 159 LEU C C 13 178.18 0.07 . 1 . . . . 159 L C . 15546 1 243 . 1 1 159 159 LEU CA C 13 57.46 0.16 . 1 . . . . 159 L CA . 15546 1 244 . 1 1 159 159 LEU CB C 13 41.28 0.20 . 1 . . . . 159 L CB . 15546 1 245 . 1 1 159 159 LEU CG C 13 26.80 0.20 . 1 . . . . 159 L CG . 15546 1 246 . 1 1 159 159 LEU N N 15 117.40 0.17 . 1 . . . . 159 L N . 15546 1 247 . 1 1 160 160 VAL C C 13 177.56 0.04 . 1 . . . . 160 V C . 15546 1 248 . 1 1 160 160 VAL CA C 13 67.30 0.15 . 1 . . . . 160 V CA . 15546 1 249 . 1 1 160 160 VAL CB C 13 30.94 0.00 . 1 . . . . 160 V CB . 15546 1 250 . 1 1 160 160 VAL CG1 C 13 23.61 0.00 . 2 . . . . 160 V CG1 . 15546 1 251 . 1 1 160 160 VAL N N 15 118.94 0.15 . 1 . . . . 160 V N . 15546 1 252 . 1 1 161 161 VAL C C 13 176.79 0.08 . 1 . . . . 161 V C . 15546 1 253 . 1 1 161 161 VAL CA C 13 67.72 0.08 . 1 . . . . 161 V CA . 15546 1 254 . 1 1 161 161 VAL CB C 13 31.68 0.01 . 1 . . . . 161 V CB . 15546 1 255 . 1 1 161 161 VAL CG1 C 13 23.19 0.00 . 2 . . . . 161 V CG1 . 15546 1 256 . 1 1 161 161 VAL CG2 C 13 21.48 0.00 . 2 . . . . 161 V CG2 . 15546 1 257 . 1 1 161 161 VAL N N 15 118.53 0.07 . 1 . . . . 161 V N . 15546 1 258 . 1 1 162 162 ILE N N 15 118.50 0.06 . 1 . . . . 162 I N . 15546 1 stop_ save_