data_18395 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18395 _Entry.Title ; Chemical shift assignments of deuterated DsbB by 1H-detected solid-state NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-13 _Entry.Accession_date 2012-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details 'Chemical shift assignments of deuterated DsbB by 1H-detected solid-state NMR' _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 Donghua Zhou . H. . 18395 2 Andrew Nieuwkoop . J. . 18395 3 Deborah Berthold . A. . 18395 4 Gemma Comellas . H. . 18395 5 Lindsay Sperling . J. . 18395 6 Ming Tang . . . 18395 7 Gautam Shah . J. . 18395 8 Elliot Brea . J. . 18395 9 Luisel Lemkau . R. . 18395 10 Chad Rienstra . M. . 18395 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18395 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DsbB-DsbA . 18395 'Joint calculations' . 18395 'Solid-state NMR' . 18395 'X-ray reflections' . 18395 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18395 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 18395 '15N chemical shifts' 67 18395 '1H chemical shifts' 67 18395 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 . . 2013-02-11 2012-04-13 update BMRB 'update entry citation' 18395 1 . . 2012-09-24 2012-04-13 original author 'original release' 18395 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15546 'Chemical shift assignments for DsbB' 18395 BMRB 15966 'Integral membrane protein DsbB in solution' 18395 BMRB 17710 'Membrane protein complex DsbB-DsbA' 18395 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18395 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22986689 _Citation.Full_citation . _Citation.Title 'Solid-state NMR analysis of membrane proteins and protein aggregates by proton detected spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 54 _Citation.Journal_issue 3 _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 291 _Citation.Page_last 305 _Citation.Year 2012 _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 Donghua Zhou . H. . 18395 1 2 Andrew Nieuwkoop . J. . 18395 1 3 Deborah Berthold . A. . 18395 1 4 Gemma Comellas . . . 18395 1 5 Lindsay Sperling . J. . 18395 1 6 Ming Tang . . . 18395 1 7 Gautam Shah . J. . 18395 1 8 Elliott Brea . J. . 18395 1 9 Luisel Lemkau . R. . 18395 1 10 Chad Rienstra . M. . 18395 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18395 _Assembly.ID 1 _Assembly.Name DsbB _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 1 $DsbB A . yes native no no . . . 18395 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 single . 1 . 1 CYS 104 104 SG . 1 . 1 CYS 130 130 SG . . . . . . . . . . 18395 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DsbB _Entity.Sf_category entity _Entity.Sf_framecode DsbB _Entity.Entry_ID 18395 _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 B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLRFLNQASQGRGAWLLMAF TALALELTALWFQHVMLLKP CVLCIYERVALFGVLGAALI GAIAPKTPLRYVAMVIWLYS AFRGVQLTYEHTMLQLYPSP FATCDFMVRFPEWLPLDKWV PQVFVASGDCAERQWDFLGL EMPQWLLGIFIAYLIVAVLV VISQPFKAKKRDLFGR ; _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 176 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'C8A, C49V, C41S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15287.664 _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 no BMRB 15546 . DsbB . . . . . 100.00 186 99.43 99.43 1.06e-121 . . . . 18395 1 2 no BMRB 15966 . Disulfide_bond_formation_protein_B . . . . . 100.00 183 98.30 98.30 6.29e-120 . . . . 18395 1 3 no BMRB 18493 . DsbB . . . . . 100.00 176 99.43 99.43 1.74e-121 . . . . 18395 1 4 no PDB 2HI7 . "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" . . . . . 100.00 176 99.43 99.43 1.74e-121 . . . . 18395 1 5 no PDB 2K73 . "Solution Nmr Structure Of Integral Membrane Protein Dsbb" . . . . . 100.00 183 98.30 98.30 6.29e-120 . . . . 18395 1 6 no PDB 2K74 . "Solution Nmr Structure Of Dsbb-Ubiquinone Complex" . . . . . 100.00 183 98.30 98.30 6.29e-120 . . . . 18395 1 7 no PDB 2LEG . "Membrane Protein Complex Dsbb-Dsba Structure By Joint Calculations With Solid-State Nmr And X-Ray Experimental Data" . . . . . 100.00 176 99.43 99.43 1.74e-121 . . . . 18395 1 8 no PDB 2LTQ . "High Resolution Structure Of Dsbb C41s By Joint Calculation With Solid-state Nmr And X-ray Data" . . . . . 100.00 176 99.43 99.43 1.74e-121 . . . . 18395 1 9 no PDB 2ZUP . "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" . . . . . 100.00 176 99.43 99.43 1.74e-121 . . . . 18395 1 10 no PDB 2ZUQ . "Crystal Structure Of Dsbb-Fab Complex" . . . . . 100.00 176 99.43 99.43 1.74e-121 . . . . 18395 1 11 no PDB 3E9J . "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" . . . . . 100.00 182 100.00 100.00 9.01e-123 . . . . 18395 1 12 no DBJ BAA07408 . "disulfide oxidoreductase [Shigella flexneri]" . . . . . 100.00 176 97.16 97.73 2.08e-118 . . . . 18395 1 13 no DBJ BAA36032 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 14 no DBJ BAB35103 . "protein-disulfide oxidoreductase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 15 no DBJ BAG76757 . "disulfide bond formation protein [Escherichia coli SE11]" . . . . . 100.00 176 97.73 98.30 1.72e-119 . . . . 18395 1 16 no DBJ BAI24997 . "oxidoreductase DsbB [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 176 98.30 98.86 1.25e-120 . . . . 18395 1 17 no EMBL CAP75720 . "Disulfide bond formation protein B [Escherichia coli LF82]" . . . . . 100.00 176 97.73 98.30 8.92e-120 . . . . 18395 1 18 no EMBL CAQ31687 . "DsbB[reduced] [Escherichia coli BL21(DE3)]" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 19 no EMBL CAQ98064 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli IAI1]" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 20 no EMBL CAR02574 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli S88]" . . . . . 100.00 176 97.73 98.30 8.92e-120 . . . . 18395 1 21 no EMBL CAR07527 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli ED1a]" . . . . . 100.00 176 97.16 97.73 3.17e-119 . . . . 18395 1 22 no GB AAA23711 . "oxido-reductase [Escherichia coli]" . . . . . 100.00 178 98.86 98.86 5.16e-121 . . . . 18395 1 23 no GB AAB25233 . "DsbB=disulfide bond formation protein [Escherichia coli, Peptide, 176 aa]" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 24 no GB AAC74269 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 25 no GB AAG56036 . "reoxidizes DsbA protein following formation of disulfide bond in P-ring of flagella [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 176 98.30 98.30 3.93e-120 . . . . 18395 1 26 no GB AAN42789 . "disulfide bond formation protein dsbB [Shigella flexneri 2a str. 301]" . . . . . 100.00 176 98.30 98.86 1.25e-120 . . . . 18395 1 27 no PIR H85696 . "hypothetical protein dsbB [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" . . . . . 100.00 176 98.30 98.30 3.93e-120 . . . . 18395 1 28 no REF NP_309707 . "disulfide bond formation protein B [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 29 no REF NP_415703 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 30 no REF NP_707082 . "disulfide bond formation protein B [Shigella flexneri 2a str. 301]" . . . . . 100.00 176 98.30 98.86 1.25e-120 . . . . 18395 1 31 no REF WP_000652474 . "disulfide bond formation protein B, partial [Escherichia coli]" . . . . . 69.32 122 100.00 100.00 1.51e-81 . . . . 18395 1 32 no REF WP_000943441 . "disulfide bond formation protein B [Escherichia coli]" . . . . . 100.00 176 97.16 97.73 5.78e-119 . . . . 18395 1 33 no SP A1AAA8 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 100.00 176 97.73 98.30 8.92e-120 . . . . 18395 1 34 no SP P0A6M2 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 35 no SP P0A6M3 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 100.00 176 98.86 98.86 5.67e-121 . . . . 18395 1 36 no SP P59343 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 100.00 176 97.73 98.30 8.92e-120 . . . . 18395 1 37 no SP Q0T5L6 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 100.00 176 98.30 98.86 1.25e-120 . . . . 18395 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 . 18395 1 2 . LEU . 18395 1 3 . ARG . 18395 1 4 . PHE . 18395 1 5 . LEU . 18395 1 6 . ASN . 18395 1 7 . GLN . 18395 1 8 . ALA . 18395 1 9 . SER . 18395 1 10 . GLN . 18395 1 11 . GLY . 18395 1 12 . ARG . 18395 1 13 . GLY . 18395 1 14 . ALA . 18395 1 15 . TRP . 18395 1 16 . LEU . 18395 1 17 . LEU . 18395 1 18 . MET . 18395 1 19 . ALA . 18395 1 20 . PHE . 18395 1 21 . THR . 18395 1 22 . ALA . 18395 1 23 . LEU . 18395 1 24 . ALA . 18395 1 25 . LEU . 18395 1 26 . GLU . 18395 1 27 . LEU . 18395 1 28 . THR . 18395 1 29 . ALA . 18395 1 30 . LEU . 18395 1 31 . TRP . 18395 1 32 . PHE . 18395 1 33 . GLN . 18395 1 34 . HIS . 18395 1 35 . VAL . 18395 1 36 . MET . 18395 1 37 . LEU . 18395 1 38 . LEU . 18395 1 39 . LYS . 18395 1 40 . PRO . 18395 1 41 . CYS . 18395 1 42 . VAL . 18395 1 43 . LEU . 18395 1 44 . CYS . 18395 1 45 . ILE . 18395 1 46 . TYR . 18395 1 47 . GLU . 18395 1 48 . ARG . 18395 1 49 . VAL . 18395 1 50 . ALA . 18395 1 51 . LEU . 18395 1 52 . PHE . 18395 1 53 . GLY . 18395 1 54 . VAL . 18395 1 55 . LEU . 18395 1 56 . GLY . 18395 1 57 . ALA . 18395 1 58 . ALA . 18395 1 59 . LEU . 18395 1 60 . ILE . 18395 1 61 . GLY . 18395 1 62 . ALA . 18395 1 63 . ILE . 18395 1 64 . ALA . 18395 1 65 . PRO . 18395 1 66 . LYS . 18395 1 67 . THR . 18395 1 68 . PRO . 18395 1 69 . LEU . 18395 1 70 . ARG . 18395 1 71 . TYR . 18395 1 72 . VAL . 18395 1 73 . ALA . 18395 1 74 . MET . 18395 1 75 . VAL . 18395 1 76 . ILE . 18395 1 77 . TRP . 18395 1 78 . LEU . 18395 1 79 . TYR . 18395 1 80 . SER . 18395 1 81 . ALA . 18395 1 82 . PHE . 18395 1 83 . ARG . 18395 1 84 . GLY . 18395 1 85 . VAL . 18395 1 86 . GLN . 18395 1 87 . LEU . 18395 1 88 . THR . 18395 1 89 . TYR . 18395 1 90 . GLU . 18395 1 91 . HIS . 18395 1 92 . THR . 18395 1 93 . MET . 18395 1 94 . LEU . 18395 1 95 . GLN . 18395 1 96 . LEU . 18395 1 97 . TYR . 18395 1 98 . PRO . 18395 1 99 . SER . 18395 1 100 . PRO . 18395 1 101 . PHE . 18395 1 102 . ALA . 18395 1 103 . THR . 18395 1 104 . CYS . 18395 1 105 . ASP . 18395 1 106 . PHE . 18395 1 107 . MET . 18395 1 108 . VAL . 18395 1 109 . ARG . 18395 1 110 . PHE . 18395 1 111 . PRO . 18395 1 112 . GLU . 18395 1 113 . TRP . 18395 1 114 . LEU . 18395 1 115 . PRO . 18395 1 116 . LEU . 18395 1 117 . ASP . 18395 1 118 . LYS . 18395 1 119 . TRP . 18395 1 120 . VAL . 18395 1 121 . PRO . 18395 1 122 . GLN . 18395 1 123 . VAL . 18395 1 124 . PHE . 18395 1 125 . VAL . 18395 1 126 . ALA . 18395 1 127 . SER . 18395 1 128 . GLY . 18395 1 129 . ASP . 18395 1 130 . CYS . 18395 1 131 . ALA . 18395 1 132 . GLU . 18395 1 133 . ARG . 18395 1 134 . GLN . 18395 1 135 . TRP . 18395 1 136 . ASP . 18395 1 137 . PHE . 18395 1 138 . LEU . 18395 1 139 . GLY . 18395 1 140 . LEU . 18395 1 141 . GLU . 18395 1 142 . MET . 18395 1 143 . PRO . 18395 1 144 . GLN . 18395 1 145 . TRP . 18395 1 146 . LEU . 18395 1 147 . LEU . 18395 1 148 . GLY . 18395 1 149 . ILE . 18395 1 150 . PHE . 18395 1 151 . ILE . 18395 1 152 . ALA . 18395 1 153 . TYR . 18395 1 154 . LEU . 18395 1 155 . ILE . 18395 1 156 . VAL . 18395 1 157 . ALA . 18395 1 158 . VAL . 18395 1 159 . LEU . 18395 1 160 . VAL . 18395 1 161 . VAL . 18395 1 162 . ILE . 18395 1 163 . SER . 18395 1 164 . GLN . 18395 1 165 . PRO . 18395 1 166 . PHE . 18395 1 167 . LYS . 18395 1 168 . ALA . 18395 1 169 . LYS . 18395 1 170 . LYS . 18395 1 171 . ARG . 18395 1 172 . ASP . 18395 1 173 . LEU . 18395 1 174 . PHE . 18395 1 175 . GLY . 18395 1 176 . ARG . 18395 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 18395 1 . LEU 2 2 18395 1 . ARG 3 3 18395 1 . PHE 4 4 18395 1 . LEU 5 5 18395 1 . ASN 6 6 18395 1 . GLN 7 7 18395 1 . ALA 8 8 18395 1 . SER 9 9 18395 1 . GLN 10 10 18395 1 . GLY 11 11 18395 1 . ARG 12 12 18395 1 . GLY 13 13 18395 1 . ALA 14 14 18395 1 . TRP 15 15 18395 1 . LEU 16 16 18395 1 . LEU 17 17 18395 1 . MET 18 18 18395 1 . ALA 19 19 18395 1 . PHE 20 20 18395 1 . THR 21 21 18395 1 . ALA 22 22 18395 1 . LEU 23 23 18395 1 . ALA 24 24 18395 1 . LEU 25 25 18395 1 . GLU 26 26 18395 1 . LEU 27 27 18395 1 . THR 28 28 18395 1 . ALA 29 29 18395 1 . LEU 30 30 18395 1 . TRP 31 31 18395 1 . PHE 32 32 18395 1 . GLN 33 33 18395 1 . HIS 34 34 18395 1 . VAL 35 35 18395 1 . MET 36 36 18395 1 . LEU 37 37 18395 1 . LEU 38 38 18395 1 . LYS 39 39 18395 1 . PRO 40 40 18395 1 . CYS 41 41 18395 1 . VAL 42 42 18395 1 . LEU 43 43 18395 1 . CYS 44 44 18395 1 . ILE 45 45 18395 1 . TYR 46 46 18395 1 . GLU 47 47 18395 1 . ARG 48 48 18395 1 . VAL 49 49 18395 1 . ALA 50 50 18395 1 . LEU 51 51 18395 1 . PHE 52 52 18395 1 . GLY 53 53 18395 1 . VAL 54 54 18395 1 . LEU 55 55 18395 1 . GLY 56 56 18395 1 . ALA 57 57 18395 1 . ALA 58 58 18395 1 . LEU 59 59 18395 1 . ILE 60 60 18395 1 . GLY 61 61 18395 1 . ALA 62 62 18395 1 . ILE 63 63 18395 1 . ALA 64 64 18395 1 . PRO 65 65 18395 1 . LYS 66 66 18395 1 . THR 67 67 18395 1 . PRO 68 68 18395 1 . LEU 69 69 18395 1 . ARG 70 70 18395 1 . TYR 71 71 18395 1 . VAL 72 72 18395 1 . ALA 73 73 18395 1 . MET 74 74 18395 1 . VAL 75 75 18395 1 . ILE 76 76 18395 1 . TRP 77 77 18395 1 . LEU 78 78 18395 1 . TYR 79 79 18395 1 . SER 80 80 18395 1 . ALA 81 81 18395 1 . PHE 82 82 18395 1 . ARG 83 83 18395 1 . GLY 84 84 18395 1 . VAL 85 85 18395 1 . GLN 86 86 18395 1 . LEU 87 87 18395 1 . THR 88 88 18395 1 . TYR 89 89 18395 1 . GLU 90 90 18395 1 . HIS 91 91 18395 1 . THR 92 92 18395 1 . MET 93 93 18395 1 . LEU 94 94 18395 1 . GLN 95 95 18395 1 . LEU 96 96 18395 1 . TYR 97 97 18395 1 . PRO 98 98 18395 1 . SER 99 99 18395 1 . PRO 100 100 18395 1 . PHE 101 101 18395 1 . ALA 102 102 18395 1 . THR 103 103 18395 1 . CYS 104 104 18395 1 . ASP 105 105 18395 1 . PHE 106 106 18395 1 . MET 107 107 18395 1 . VAL 108 108 18395 1 . ARG 109 109 18395 1 . PHE 110 110 18395 1 . PRO 111 111 18395 1 . GLU 112 112 18395 1 . TRP 113 113 18395 1 . LEU 114 114 18395 1 . PRO 115 115 18395 1 . LEU 116 116 18395 1 . ASP 117 117 18395 1 . LYS 118 118 18395 1 . TRP 119 119 18395 1 . VAL 120 120 18395 1 . PRO 121 121 18395 1 . GLN 122 122 18395 1 . VAL 123 123 18395 1 . PHE 124 124 18395 1 . VAL 125 125 18395 1 . ALA 126 126 18395 1 . SER 127 127 18395 1 . GLY 128 128 18395 1 . ASP 129 129 18395 1 . CYS 130 130 18395 1 . ALA 131 131 18395 1 . GLU 132 132 18395 1 . ARG 133 133 18395 1 . GLN 134 134 18395 1 . TRP 135 135 18395 1 . ASP 136 136 18395 1 . PHE 137 137 18395 1 . LEU 138 138 18395 1 . GLY 139 139 18395 1 . LEU 140 140 18395 1 . GLU 141 141 18395 1 . MET 142 142 18395 1 . PRO 143 143 18395 1 . GLN 144 144 18395 1 . TRP 145 145 18395 1 . LEU 146 146 18395 1 . LEU 147 147 18395 1 . GLY 148 148 18395 1 . ILE 149 149 18395 1 . PHE 150 150 18395 1 . ILE 151 151 18395 1 . ALA 152 152 18395 1 . TYR 153 153 18395 1 . LEU 154 154 18395 1 . ILE 155 155 18395 1 . VAL 156 156 18395 1 . ALA 157 157 18395 1 . VAL 158 158 18395 1 . LEU 159 159 18395 1 . VAL 160 160 18395 1 . VAL 161 161 18395 1 . ILE 162 162 18395 1 . SER 163 163 18395 1 . GLN 164 164 18395 1 . PRO 165 165 18395 1 . PHE 166 166 18395 1 . LYS 167 167 18395 1 . ALA 168 168 18395 1 . LYS 169 169 18395 1 . LYS 170 170 18395 1 . ARG 171 171 18395 1 . ASP 172 172 18395 1 . LEU 173 173 18395 1 . PHE 174 174 18395 1 . GLY 175 175 18395 1 . ARG 176 176 18395 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18395 _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' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18395 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 18395 _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 . . . . . . . . . . . . . . . . pQE70 . . . . . . 18395 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18395 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 DsbB '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $DsbB . . 3 . . mg . . . . 18395 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 18395 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'DsbB sample' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 18395 1 pressure 1 . atm 18395 1 temperature 248 . K 18395 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18395 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18395 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18395 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18395 _Software.ID 2 _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' . . 18395 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18395 2 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18395 _Software.ID 3 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18395 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18395 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 750 _NMR_spectrometer.Entry_ID 18395 _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 18395 _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 1 750 Varian INOVA . 750 . . . 18395 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 18395 _Experiment_list.ID 1 _Experiment_list.Details 'Chemical shifts assignments of 1H-detected solid state NMR of DsbB' 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 '3D CANH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $750 . . . . . . . . . . . . . . . . 18395 1 2 '3D CONH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $750 . . . . . . . . . . . . . . . . 18395 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18395 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $750 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_Adam _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_Adam _Chem_shift_reference.Entry_ID 18395 _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 'alkane carbons' . . . . ppm 40.48 external direct 1 'separate solid-state NMR rotor' . . . . . . . . 18395 1 N 15 DSS 'alkane carbons' . . . . ppm 40.48 external indirect 0.4029799 'separate solid-state NMR rotor' . . . . . . . . 18395 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_DsbA _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_DsbA _Assigned_chem_shift_list.Entry_ID 18395 _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_Adam _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CANH' . . . 18395 1 2 '3D CONH' . . . 18395 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 6 6 ASN C C 13 179.379 0.300 . 1 . . . . 6 ASN C . 18395 1 2 . 1 1 7 7 GLN H H 1 9.338 0.026 . 1 . . . . 7 GLN H . 18395 1 3 . 1 1 7 7 GLN C C 13 180.296 0.300 . 1 . . . . 7 GLN C . 18395 1 4 . 1 1 7 7 GLN CA C 13 57.933 0.300 . 1 . . . . 7 GLN CA . 18395 1 5 . 1 1 7 7 GLN N N 15 120.575 0.085 . 1 . . . . 7 GLN N . 18395 1 6 . 1 1 8 8 ALA H H 1 9.436 0.052 . 1 . . . . 8 ALA H . 18395 1 7 . 1 1 8 8 ALA CA C 13 54.704 0.300 . 1 . . . . 8 ALA CA . 18395 1 8 . 1 1 8 8 ALA N N 15 123.657 0.059 . 1 . . . . 8 ALA N . 18395 1 9 . 1 1 9 9 SER C C 13 174.107 0.300 . 1 . . . . 9 SER C . 18395 1 10 . 1 1 10 10 GLN H H 1 7.835 0.030 . 1 . . . . 10 GLN H . 18395 1 11 . 1 1 10 10 GLN C C 13 174.766 0.300 . 1 . . . . 10 GLN C . 18395 1 12 . 1 1 10 10 GLN CA C 13 56.086 0.300 . 1 . . . . 10 GLN CA . 18395 1 13 . 1 1 10 10 GLN N N 15 119.421 0.018 . 1 . . . . 10 GLN N . 18395 1 14 . 1 1 11 11 GLY H H 1 8.433 0.005 . 1 . . . . 11 GLY H . 18395 1 15 . 1 1 11 11 GLY CA C 13 43.935 0.300 . 1 . . . . 11 GLY CA . 18395 1 16 . 1 1 11 11 GLY N N 15 108.456 0.067 . 1 . . . . 11 GLY N . 18395 1 17 . 1 1 13 13 GLY C C 13 175.091 0.300 . 1 . . . . 13 GLY C . 18395 1 18 . 1 1 14 14 ALA H H 1 9.285 0.003 . 1 . . . . 14 ALA H . 18395 1 19 . 1 1 14 14 ALA C C 13 179.173 0.300 . 1 . . . . 14 ALA C . 18395 1 20 . 1 1 14 14 ALA CA C 13 55.745 0.300 . 1 . . . . 14 ALA CA . 18395 1 21 . 1 1 14 14 ALA N N 15 123.181 0.019 . 1 . . . . 14 ALA N . 18395 1 22 . 1 1 15 15 TRP H H 1 7.091 0.008 . 1 . . . . 15 TRP H . 18395 1 23 . 1 1 15 15 TRP C C 13 179.425 0.300 . 1 . . . . 15 TRP C . 18395 1 24 . 1 1 15 15 TRP CA C 13 59.674 0.300 . 1 . . . . 15 TRP CA . 18395 1 25 . 1 1 15 15 TRP N N 15 116.733 0.031 . 1 . . . . 15 TRP N . 18395 1 26 . 1 1 16 16 LEU H H 1 9.145 0.030 . 1 . . . . 16 LEU H . 18395 1 27 . 1 1 16 16 LEU CA C 13 57.735 0.300 . 1 . . . . 16 LEU CA . 18395 1 28 . 1 1 16 16 LEU N N 15 118.718 0.081 . 1 . . . . 16 LEU N . 18395 1 29 . 1 1 18 18 MET C C 13 180.743 0.300 . 1 . . . . 18 MET C . 18395 1 30 . 1 1 19 19 ALA H H 1 9.398 0.009 . 1 . . . . 19 ALA H . 18395 1 31 . 1 1 19 19 ALA CA C 13 54.698 0.300 . 1 . . . . 19 ALA CA . 18395 1 32 . 1 1 19 19 ALA N N 15 123.824 0.068 . 1 . . . . 19 ALA N . 18395 1 33 . 1 1 22 22 ALA C C 13 179.256 0.300 . 1 . . . . 22 ALA C . 18395 1 34 . 1 1 23 23 LEU H H 1 8.646 0.024 . 1 . . . . 23 LEU H . 18395 1 35 . 1 1 23 23 LEU CA C 13 57.528 0.300 . 1 . . . . 23 LEU CA . 18395 1 36 . 1 1 23 23 LEU N N 15 119.008 0.002 . 1 . . . . 23 LEU N . 18395 1 37 . 1 1 24 24 ALA C C 13 180.186 0.300 . 1 . . . . 24 ALA C . 18395 1 38 . 1 1 25 25 LEU H H 1 9.179 0.015 . 1 . . . . 25 LEU H . 18395 1 39 . 1 1 25 25 LEU CA C 13 58.045 0.300 . 1 . . . . 25 LEU CA . 18395 1 40 . 1 1 25 25 LEU N N 15 119.465 0.014 . 1 . . . . 25 LEU N . 18395 1 41 . 1 1 26 26 GLU H H 1 8.818 0.030 . 1 . . . . 26 GLU H . 18395 1 42 . 1 1 26 26 GLU C C 13 179.199 0.300 . 1 . . . . 26 GLU C . 18395 1 43 . 1 1 26 26 GLU CA C 13 59.290 0.300 . 1 . . . . 26 GLU CA . 18395 1 44 . 1 1 26 26 GLU N N 15 120.120 0.300 . 1 . . . . 26 GLU N . 18395 1 45 . 1 1 27 27 LEU H H 1 9.367 0.016 . 1 . . . . 27 LEU H . 18395 1 46 . 1 1 27 27 LEU CA C 13 57.379 0.300 . 1 . . . . 27 LEU CA . 18395 1 47 . 1 1 27 27 LEU N N 15 119.866 0.074 . 1 . . . . 27 LEU N . 18395 1 48 . 1 1 28 28 THR C C 13 176.033 0.300 . 1 . . . . 28 THR C . 18395 1 49 . 1 1 29 29 ALA H H 1 8.302 0.020 . 1 . . . . 29 ALA H . 18395 1 50 . 1 1 29 29 ALA C C 13 179.409 0.300 . 1 . . . . 29 ALA C . 18395 1 51 . 1 1 29 29 ALA CA C 13 56.027 0.300 . 1 . . . . 29 ALA CA . 18395 1 52 . 1 1 29 29 ALA N N 15 122.847 0.154 . 1 . . . . 29 ALA N . 18395 1 53 . 1 1 30 30 LEU H H 1 8.412 0.023 . 1 . . . . 30 LEU H . 18395 1 54 . 1 1 30 30 LEU C C 13 178.270 0.300 . 1 . . . . 30 LEU C . 18395 1 55 . 1 1 30 30 LEU CA C 13 57.535 0.300 . 1 . . . . 30 LEU CA . 18395 1 56 . 1 1 30 30 LEU N N 15 117.595 0.300 . 1 . . . . 30 LEU N . 18395 1 57 . 1 1 31 31 TRP H H 1 9.157 0.012 . 1 . . . . 31 TRP H . 18395 1 58 . 1 1 31 31 TRP C C 13 179.053 0.300 . 1 . . . . 31 TRP C . 18395 1 59 . 1 1 31 31 TRP CA C 13 61.335 0.300 . 1 . . . . 31 TRP CA . 18395 1 60 . 1 1 31 31 TRP N N 15 125.692 0.018 . 1 . . . . 31 TRP N . 18395 1 61 . 1 1 32 32 PHE H H 1 9.374 0.012 . 1 . . . . 32 PHE H . 18395 1 62 . 1 1 32 32 PHE CA C 13 60.503 0.300 . 1 . . . . 32 PHE CA . 18395 1 63 . 1 1 32 32 PHE N N 15 119.195 0.300 . 1 . . . . 32 PHE N . 18395 1 64 . 1 1 33 33 GLN C C 13 177.778 0.300 . 1 . . . . 33 GLN C . 18395 1 65 . 1 1 34 34 HIS H H 1 9.617 0.030 . 1 . . . . 34 HIS H . 18395 1 66 . 1 1 34 34 HIS CA C 13 58.962 0.300 . 1 . . . . 34 HIS CA . 18395 1 67 . 1 1 34 34 HIS N N 15 115.897 0.014 . 1 . . . . 34 HIS N . 18395 1 68 . 1 1 35 35 VAL C C 13 177.853 0.300 . 1 . . . . 35 VAL C . 18395 1 69 . 1 1 36 36 MET H H 1 7.591 0.033 . 1 . . . . 36 MET H . 18395 1 70 . 1 1 36 36 MET C C 13 175.905 0.300 . 1 . . . . 36 MET C . 18395 1 71 . 1 1 36 36 MET CA C 13 56.149 0.300 . 1 . . . . 36 MET CA . 18395 1 72 . 1 1 36 36 MET N N 15 114.145 0.036 . 1 . . . . 36 MET N . 18395 1 73 . 1 1 37 37 LEU H H 1 7.104 0.011 . 1 . . . . 37 LEU H . 18395 1 74 . 1 1 37 37 LEU CA C 13 55.909 0.300 . 1 . . . . 37 LEU CA . 18395 1 75 . 1 1 37 37 LEU N N 15 111.752 0.045 . 1 . . . . 37 LEU N . 18395 1 76 . 1 1 38 38 LEU C C 13 176.457 0.300 . 1 . . . . 38 LEU C . 18395 1 77 . 1 1 39 39 LYS H H 1 9.350 0.022 . 1 . . . . 39 LYS H . 18395 1 78 . 1 1 39 39 LYS CA C 13 53.399 0.300 . 1 . . . . 39 LYS CA . 18395 1 79 . 1 1 39 39 LYS N N 15 121.416 0.026 . 1 . . . . 39 LYS N . 18395 1 80 . 1 1 43 43 LEU C C 13 177.956 0.300 . 1 . . . . 43 LEU C . 18395 1 81 . 1 1 44 44 CYS H H 1 7.683 0.032 . 1 . . . . 44 CYS H . 18395 1 82 . 1 1 44 44 CYS CA C 13 59.567 0.300 . 1 . . . . 44 CYS CA . 18395 1 83 . 1 1 44 44 CYS N N 15 114.278 0.084 . 1 . . . . 44 CYS N . 18395 1 84 . 1 1 45 45 ILE C C 13 179.151 0.300 . 1 . . . . 45 ILE C . 18395 1 85 . 1 1 46 46 TYR H H 1 8.934 0.051 . 1 . . . . 46 TYR H . 18395 1 86 . 1 1 46 46 TYR C C 13 178.432 0.300 . 1 . . . . 46 TYR C . 18395 1 87 . 1 1 46 46 TYR CA C 13 59.091 0.300 . 1 . . . . 46 TYR CA . 18395 1 88 . 1 1 46 46 TYR N N 15 120.507 0.119 . 1 . . . . 46 TYR N . 18395 1 89 . 1 1 47 47 GLU H H 1 9.681 0.005 . 1 . . . . 47 GLU H . 18395 1 90 . 1 1 47 47 GLU C C 13 180.186 0.300 . 1 . . . . 47 GLU C . 18395 1 91 . 1 1 47 47 GLU CA C 13 58.991 0.300 . 1 . . . . 47 GLU CA . 18395 1 92 . 1 1 47 47 GLU N N 15 121.791 0.004 . 1 . . . . 47 GLU N . 18395 1 93 . 1 1 48 48 ARG H H 1 9.213 0.020 . 1 . . . . 48 ARG H . 18395 1 94 . 1 1 48 48 ARG CA C 13 60.570 0.300 . 1 . . . . 48 ARG CA . 18395 1 95 . 1 1 48 48 ARG N N 15 119.454 0.004 . 1 . . . . 48 ARG N . 18395 1 96 . 1 1 51 51 LEU C C 13 178.625 0.300 . 1 . . . . 51 LEU C . 18395 1 97 . 1 1 52 52 PHE H H 1 8.863 0.012 . 1 . . . . 52 PHE H . 18395 1 98 . 1 1 52 52 PHE C C 13 179.469 0.300 . 1 . . . . 52 PHE C . 18395 1 99 . 1 1 52 52 PHE CA C 13 62.624 0.300 . 1 . . . . 52 PHE CA . 18395 1 100 . 1 1 52 52 PHE N N 15 122.736 0.036 . 1 . . . . 52 PHE N . 18395 1 101 . 1 1 53 53 GLY H H 1 9.027 0.010 . 1 . . . . 53 GLY H . 18395 1 102 . 1 1 53 53 GLY C C 13 175.909 0.300 . 1 . . . . 53 GLY C . 18395 1 103 . 1 1 53 53 GLY CA C 13 48.047 0.300 . 1 . . . . 53 GLY CA . 18395 1 104 . 1 1 53 53 GLY N N 15 110.986 0.022 . 1 . . . . 53 GLY N . 18395 1 105 . 1 1 54 54 VAL H H 1 7.948 0.031 . 1 . . . . 54 VAL H . 18395 1 106 . 1 1 54 54 VAL C C 13 176.751 0.300 . 1 . . . . 54 VAL C . 18395 1 107 . 1 1 54 54 VAL CA C 13 67.713 0.300 . 1 . . . . 54 VAL CA . 18395 1 108 . 1 1 54 54 VAL N N 15 122.121 0.021 . 1 . . . . 54 VAL N . 18395 1 109 . 1 1 55 55 LEU H H 1 8.646 0.011 . 1 . . . . 55 LEU H . 18395 1 110 . 1 1 55 55 LEU CA C 13 57.821 0.300 . 1 . . . . 55 LEU CA . 18395 1 111 . 1 1 55 55 LEU N N 15 120.083 0.111 . 1 . . . . 55 LEU N . 18395 1 112 . 1 1 57 57 ALA C C 13 179.256 0.300 . 1 . . . . 57 ALA C . 18395 1 113 . 1 1 58 58 ALA H H 1 8.674 0.003 . 1 . . . . 58 ALA H . 18395 1 114 . 1 1 58 58 ALA CA C 13 54.823 0.300 . 1 . . . . 58 ALA CA . 18395 1 115 . 1 1 58 58 ALA N N 15 119.050 0.044 . 1 . . . . 58 ALA N . 18395 1 116 . 1 1 60 60 ILE C C 13 180.304 0.300 . 1 . . . . 60 ILE C . 18395 1 117 . 1 1 61 61 GLY H H 1 9.046 0.002 . 1 . . . . 61 GLY H . 18395 1 118 . 1 1 61 61 GLY C C 13 174.221 0.300 . 1 . . . . 61 GLY C . 18395 1 119 . 1 1 61 61 GLY CA C 13 45.805 0.300 . 1 . . . . 61 GLY CA . 18395 1 120 . 1 1 61 61 GLY N N 15 110.005 0.001 . 1 . . . . 61 GLY N . 18395 1 121 . 1 1 62 62 ALA H H 1 8.066 0.012 . 1 . . . . 62 ALA H . 18395 1 122 . 1 1 62 62 ALA CA C 13 53.391 0.300 . 1 . . . . 62 ALA CA . 18395 1 123 . 1 1 62 62 ALA N N 15 119.084 0.013 . 1 . . . . 62 ALA N . 18395 1 124 . 1 1 68 68 PRO C C 13 177.070 0.300 . 1 . . . . 68 PRO C . 18395 1 125 . 1 1 69 69 LEU H H 1 8.882 0.010 . 1 . . . . 69 LEU H . 18395 1 126 . 1 1 69 69 LEU C C 13 179.756 0.300 . 1 . . . . 69 LEU C . 18395 1 127 . 1 1 69 69 LEU CA C 13 57.516 0.300 . 1 . . . . 69 LEU CA . 18395 1 128 . 1 1 69 69 LEU N N 15 121.517 0.015 . 1 . . . . 69 LEU N . 18395 1 129 . 1 1 70 70 ARG H H 1 8.177 0.011 . 1 . . . . 70 ARG H . 18395 1 130 . 1 1 70 70 ARG C C 13 177.925 0.300 . 1 . . . . 70 ARG C . 18395 1 131 . 1 1 70 70 ARG CA C 13 59.142 0.300 . 1 . . . . 70 ARG CA . 18395 1 132 . 1 1 70 70 ARG N N 15 114.237 0.010 . 1 . . . . 70 ARG N . 18395 1 133 . 1 1 71 71 TYR H H 1 8.136 0.015 . 1 . . . . 71 TYR H . 18395 1 134 . 1 1 71 71 TYR CA C 13 58.808 0.300 . 1 . . . . 71 TYR CA . 18395 1 135 . 1 1 71 71 TYR N N 15 121.740 0.015 . 1 . . . . 71 TYR N . 18395 1 136 . 1 1 72 72 VAL C C 13 177.807 0.300 . 1 . . . . 72 VAL C . 18395 1 137 . 1 1 73 73 ALA H H 1 8.994 0.002 . 1 . . . . 73 ALA H . 18395 1 138 . 1 1 73 73 ALA C C 13 179.897 0.300 . 1 . . . . 73 ALA C . 18395 1 139 . 1 1 73 73 ALA CA C 13 55.793 0.300 . 1 . . . . 73 ALA CA . 18395 1 140 . 1 1 73 73 ALA N N 15 120.755 0.071 . 1 . . . . 73 ALA N . 18395 1 141 . 1 1 74 74 MET H H 1 8.163 0.008 . 1 . . . . 74 MET H . 18395 1 142 . 1 1 74 74 MET C C 13 177.604 0.300 . 1 . . . . 74 MET C . 18395 1 143 . 1 1 74 74 MET CA C 13 62.224 0.300 . 1 . . . . 74 MET CA . 18395 1 144 . 1 1 74 74 MET N N 15 115.192 0.132 . 1 . . . . 74 MET N . 18395 1 145 . 1 1 75 75 VAL H H 1 7.554 0.034 . 1 . . . . 75 VAL H . 18395 1 146 . 1 1 75 75 VAL CA C 13 66.272 0.300 . 1 . . . . 75 VAL CA . 18395 1 147 . 1 1 75 75 VAL N N 15 118.669 0.036 . 1 . . . . 75 VAL N . 18395 1 148 . 1 1 76 76 ILE C C 13 179.097 0.300 . 1 . . . . 76 ILE C . 18395 1 149 . 1 1 77 77 TRP H H 1 9.515 0.015 . 1 . . . . 77 TRP H . 18395 1 150 . 1 1 77 77 TRP C C 13 176.907 0.300 . 1 . . . . 77 TRP C . 18395 1 151 . 1 1 77 77 TRP CA C 13 58.934 0.300 . 1 . . . . 77 TRP CA . 18395 1 152 . 1 1 77 77 TRP N N 15 125.432 0.034 . 1 . . . . 77 TRP N . 18395 1 153 . 1 1 78 78 LEU H H 1 9.367 0.005 . 1 . . . . 78 LEU H . 18395 1 154 . 1 1 78 78 LEU CA C 13 58.374 0.300 . 1 . . . . 78 LEU CA . 18395 1 155 . 1 1 78 78 LEU N N 15 119.059 0.030 . 1 . . . . 78 LEU N . 18395 1 156 . 1 1 86 86 GLN C C 13 180.109 0.300 . 1 . . . . 86 GLN C . 18395 1 157 . 1 1 87 87 LEU H H 1 8.955 0.025 . 1 . . . . 87 LEU H . 18395 1 158 . 1 1 87 87 LEU C C 13 178.871 0.300 . 1 . . . . 87 LEU C . 18395 1 159 . 1 1 87 87 LEU CA C 13 57.725 0.300 . 1 . . . . 87 LEU CA . 18395 1 160 . 1 1 87 87 LEU N N 15 120.967 0.033 . 1 . . . . 87 LEU N . 18395 1 161 . 1 1 88 88 THR H H 1 8.764 0.046 . 1 . . . . 88 THR H . 18395 1 162 . 1 1 88 88 THR C C 13 180.013 0.300 . 1 . . . . 88 THR C . 18395 1 163 . 1 1 88 88 THR CA C 13 65.348 0.300 . 1 . . . . 88 THR CA . 18395 1 164 . 1 1 88 88 THR N N 15 108.293 0.012 . 1 . . . . 88 THR N . 18395 1 165 . 1 1 89 89 TYR H H 1 9.868 0.002 . 1 . . . . 89 TYR H . 18395 1 166 . 1 1 89 89 TYR C C 13 177.244 0.300 . 1 . . . . 89 TYR C . 18395 1 167 . 1 1 89 89 TYR CA C 13 63.163 0.300 . 1 . . . . 89 TYR CA . 18395 1 168 . 1 1 89 89 TYR N N 15 127.947 0.039 . 1 . . . . 89 TYR N . 18395 1 169 . 1 1 90 90 GLU H H 1 8.515 0.020 . 1 . . . . 90 GLU H . 18395 1 170 . 1 1 90 90 GLU C C 13 178.322 0.300 . 1 . . . . 90 GLU C . 18395 1 171 . 1 1 90 90 GLU CA C 13 59.638 0.300 . 1 . . . . 90 GLU CA . 18395 1 172 . 1 1 90 90 GLU N N 15 121.163 0.032 . 1 . . . . 90 GLU N . 18395 1 173 . 1 1 91 91 HIS H H 1 9.107 0.030 . 1 . . . . 91 HIS H . 18395 1 174 . 1 1 91 91 HIS C C 13 177.708 0.300 . 1 . . . . 91 HIS C . 18395 1 175 . 1 1 91 91 HIS CA C 13 57.803 0.300 . 1 . . . . 91 HIS CA . 18395 1 176 . 1 1 91 91 HIS N N 15 120.257 0.071 . 1 . . . . 91 HIS N . 18395 1 177 . 1 1 92 92 THR H H 1 9.550 0.009 . 1 . . . . 92 THR H . 18395 1 178 . 1 1 92 92 THR CA C 13 65.723 0.300 . 1 . . . . 92 THR CA . 18395 1 179 . 1 1 92 92 THR N N 15 115.562 0.024 . 1 . . . . 92 THR N . 18395 1 180 . 1 1 96 96 LEU C C 13 177.615 0.300 . 1 . . . . 96 LEU C . 18395 1 181 . 1 1 97 97 TYR H H 1 8.485 0.004 . 1 . . . . 97 TYR H . 18395 1 182 . 1 1 97 97 TYR CA C 13 57.199 0.300 . 1 . . . . 97 TYR CA . 18395 1 183 . 1 1 97 97 TYR N N 15 117.120 0.017 . 1 . . . . 97 TYR N . 18395 1 184 . 1 1 101 101 PHE C C 13 174.992 0.300 . 1 . . . . 101 PHE C . 18395 1 185 . 1 1 102 102 ALA H H 1 7.383 0.024 . 1 . . . . 102 ALA H . 18395 1 186 . 1 1 102 102 ALA C C 13 176.810 0.300 . 1 . . . . 102 ALA C . 18395 1 187 . 1 1 102 102 ALA CA C 13 52.788 0.300 . 1 . . . . 102 ALA CA . 18395 1 188 . 1 1 102 102 ALA N N 15 120.614 0.024 . 1 . . . . 102 ALA N . 18395 1 189 . 1 1 103 103 THR H H 1 9.278 0.020 . 1 . . . . 103 THR H . 18395 1 190 . 1 1 103 103 THR C C 13 175.821 0.300 . 1 . . . . 103 THR C . 18395 1 191 . 1 1 103 103 THR CA C 13 58.383 0.300 . 1 . . . . 103 THR CA . 18395 1 192 . 1 1 103 103 THR N N 15 112.733 0.043 . 1 . . . . 103 THR N . 18395 1 193 . 1 1 104 104 CYS H H 1 9.934 0.012 . 1 . . . . 104 CYS H . 18395 1 194 . 1 1 104 104 CYS C C 13 174.474 0.300 . 1 . . . . 104 CYS C . 18395 1 195 . 1 1 104 104 CYS CA C 13 55.932 0.300 . 1 . . . . 104 CYS CA . 18395 1 196 . 1 1 104 104 CYS N N 15 122.776 0.004 . 1 . . . . 104 CYS N . 18395 1 197 . 1 1 105 105 ASP H H 1 8.153 0.005 . 1 . . . . 105 ASP H . 18395 1 198 . 1 1 105 105 ASP CA C 13 53.905 0.300 . 1 . . . . 105 ASP CA . 18395 1 199 . 1 1 105 105 ASP N N 15 121.350 0.012 . 1 . . . . 105 ASP N . 18395 1 200 . 1 1 112 112 GLU C C 13 177.165 0.300 . 1 . . . . 112 GLU C . 18395 1 201 . 1 1 113 113 TRP H H 1 9.665 0.012 . 1 . . . . 113 TRP H . 18395 1 202 . 1 1 113 113 TRP CA C 13 56.056 0.300 . 1 . . . . 113 TRP CA . 18395 1 203 . 1 1 113 113 TRP N N 15 111.767 0.018 . 1 . . . . 113 TRP N . 18395 1 204 . 1 1 117 117 ASP C C 13 177.610 0.300 . 1 . . . . 117 ASP C . 18395 1 205 . 1 1 118 118 LYS H H 1 7.513 0.001 . 1 . . . . 118 LYS H . 18395 1 206 . 1 1 118 118 LYS CA C 13 57.323 0.300 . 1 . . . . 118 LYS CA . 18395 1 207 . 1 1 118 118 LYS N N 15 119.095 0.013 . 1 . . . . 118 LYS N . 18395 1 208 . 1 1 119 119 TRP C C 13 177.867 0.300 . 1 . . . . 119 TRP C . 18395 1 209 . 1 1 120 120 VAL H H 1 8.936 0.019 . 1 . . . . 120 VAL H . 18395 1 210 . 1 1 120 120 VAL CA C 13 58.898 0.300 . 1 . . . . 120 VAL CA . 18395 1 211 . 1 1 120 120 VAL N N 15 113.149 0.024 . 1 . . . . 120 VAL N . 18395 1 212 . 1 1 121 121 PRO C C 13 178.888 0.300 . 1 . . . . 121 PRO C . 18395 1 213 . 1 1 122 122 GLN H H 1 9.809 0.005 . 1 . . . . 122 GLN H . 18395 1 214 . 1 1 122 122 GLN C C 13 174.326 0.300 . 1 . . . . 122 GLN C . 18395 1 215 . 1 1 122 122 GLN CA C 13 58.418 0.300 . 1 . . . . 122 GLN CA . 18395 1 216 . 1 1 122 122 GLN N N 15 116.304 0.039 . 1 . . . . 122 GLN N . 18395 1 217 . 1 1 123 123 VAL H H 1 8.219 0.004 . 1 . . . . 123 VAL H . 18395 1 218 . 1 1 123 123 VAL CA C 13 61.823 0.300 . 1 . . . . 123 VAL CA . 18395 1 219 . 1 1 123 123 VAL N N 15 113.233 0.056 . 1 . . . . 123 VAL N . 18395 1 220 . 1 1 124 124 PHE C C 13 173.145 0.300 . 1 . . . . 124 PHE C . 18395 1 221 . 1 1 125 125 VAL H H 1 7.783 0.002 . 1 . . . . 125 VAL H . 18395 1 222 . 1 1 125 125 VAL C C 13 177.034 0.300 . 1 . . . . 125 VAL C . 18395 1 223 . 1 1 125 125 VAL CA C 13 62.322 0.300 . 1 . . . . 125 VAL CA . 18395 1 224 . 1 1 125 125 VAL N N 15 115.594 0.054 . 1 . . . . 125 VAL N . 18395 1 225 . 1 1 126 126 ALA H H 1 8.994 0.011 . 1 . . . . 126 ALA H . 18395 1 226 . 1 1 126 126 ALA C C 13 175.920 0.300 . 1 . . . . 126 ALA C . 18395 1 227 . 1 1 126 126 ALA CA C 13 51.887 0.300 . 1 . . . . 126 ALA CA . 18395 1 228 . 1 1 126 126 ALA N N 15 130.683 0.040 . 1 . . . . 126 ALA N . 18395 1 229 . 1 1 127 127 SER H H 1 8.145 0.026 . 1 . . . . 127 SER H . 18395 1 230 . 1 1 127 127 SER CA C 13 57.740 0.300 . 1 . . . . 127 SER CA . 18395 1 231 . 1 1 127 127 SER N N 15 112.716 0.005 . 1 . . . . 127 SER N . 18395 1 232 . 1 1 128 128 GLY H H 1 8.537 0.030 . 1 . . . . 128 GLY H . 18395 1 233 . 1 1 128 128 GLY CA C 13 46.419 0.300 . 1 . . . . 128 GLY CA . 18395 1 234 . 1 1 128 128 GLY N N 15 106.504 0.300 . 1 . . . . 128 GLY N . 18395 1 235 . 1 1 129 129 ASP C C 13 177.916 0.300 . 1 . . . . 129 ASP C . 18395 1 236 . 1 1 130 130 CYS H H 1 9.948 0.003 . 1 . . . . 130 CYS H . 18395 1 237 . 1 1 130 130 CYS C C 13 173.312 0.300 . 1 . . . . 130 CYS C . 18395 1 238 . 1 1 130 130 CYS CA C 13 55.938 0.300 . 1 . . . . 130 CYS CA . 18395 1 239 . 1 1 130 130 CYS N N 15 122.984 0.016 . 1 . . . . 130 CYS N . 18395 1 240 . 1 1 131 131 ALA H H 1 9.869 0.029 . 1 . . . . 131 ALA H . 18395 1 241 . 1 1 131 131 ALA CA C 13 53.363 0.300 . 1 . . . . 131 ALA CA . 18395 1 242 . 1 1 131 131 ALA N N 15 121.534 0.128 . 1 . . . . 131 ALA N . 18395 1 243 . 1 1 136 136 ASP C C 13 172.916 0.300 . 1 . . . . 136 ASP C . 18395 1 244 . 1 1 137 137 PHE H H 1 8.959 0.005 . 1 . . . . 137 PHE H . 18395 1 245 . 1 1 137 137 PHE CA C 13 57.048 0.300 . 1 . . . . 137 PHE CA . 18395 1 246 . 1 1 137 137 PHE N N 15 117.677 0.047 . 1 . . . . 137 PHE N . 18395 1 247 . 1 1 144 144 GLN C C 13 177.307 0.300 . 1 . . . . 144 GLN C . 18395 1 248 . 1 1 145 145 TRP H H 1 8.386 0.037 . 1 . . . . 145 TRP H . 18395 1 249 . 1 1 145 145 TRP C C 13 179.365 0.300 . 1 . . . . 145 TRP C . 18395 1 250 . 1 1 145 145 TRP CA C 13 59.713 0.300 . 1 . . . . 145 TRP CA . 18395 1 251 . 1 1 145 145 TRP N N 15 120.795 0.006 . 1 . . . . 145 TRP N . 18395 1 252 . 1 1 146 146 LEU H H 1 9.027 0.002 . 1 . . . . 146 LEU H . 18395 1 253 . 1 1 146 146 LEU C C 13 177.072 0.300 . 1 . . . . 146 LEU C . 18395 1 254 . 1 1 146 146 LEU CA C 13 57.744 0.300 . 1 . . . . 146 LEU CA . 18395 1 255 . 1 1 146 146 LEU N N 15 118.487 0.094 . 1 . . . . 146 LEU N . 18395 1 256 . 1 1 147 147 LEU H H 1 8.458 0.009 . 1 . . . . 147 LEU H . 18395 1 257 . 1 1 147 147 LEU CA C 13 58.415 0.300 . 1 . . . . 147 LEU CA . 18395 1 258 . 1 1 147 147 LEU N N 15 123.843 0.036 . 1 . . . . 147 LEU N . 18395 1 259 . 1 1 152 152 ALA C C 13 180.240 0.300 . 1 . . . . 152 ALA C . 18395 1 260 . 1 1 153 153 TYR H H 1 8.680 0.007 . 1 . . . . 153 TYR H . 18395 1 261 . 1 1 153 153 TYR CA C 13 61.101 0.300 . 1 . . . . 153 TYR CA . 18395 1 262 . 1 1 153 153 TYR N N 15 115.623 0.011 . 1 . . . . 153 TYR N . 18395 1 263 . 1 1 162 162 ILE C C 13 176.885 0.300 . 1 . . . . 162 ILE C . 18395 1 264 . 1 1 163 163 SER H H 1 9.427 0.022 . 1 . . . . 163 SER H . 18395 1 265 . 1 1 163 163 SER CA C 13 58.524 0.300 . 1 . . . . 163 SER CA . 18395 1 266 . 1 1 163 163 SER N N 15 112.832 0.300 . 1 . . . . 163 SER N . 18395 1 stop_ save_