data_18396 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18396 _Entry.Title ; nanocrystalline DsbA 1H, 13C, 15N chemical shifts ; _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 . _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 . . . 18396 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18396 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 427 18396 '15N chemical shifts' 138 18396 '1H chemical shifts' 140 18396 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' 18396 1 . . 2012-09-24 2012-04-13 original author 'original release' 18396 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18396 _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. . 18396 1 2 Andrew Nieuwkoop . J. . 18396 1 3 Deborah Berthold . A. . 18396 1 4 Gemma Comellas . . . 18396 1 5 Lindsay Sperling . J. . 18396 1 6 Ming Tang . . . 18396 1 7 Gautam Shah . J. . 18396 1 8 Elliott Brea . J. . 18396 1 9 Luisel Lemkau . R. . 18396 1 10 Chad Rienstra . M. . 18396 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18396 _Assembly.ID 1 _Assembly.Name 'nanocrystalline DsbA' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'nanocrystalline DsbA' 1 $oxidized_DsbA A . yes native no no . . . 18396 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_oxidized_DsbA _Entity.Sf_category entity _Entity.Sf_framecode oxidized_DsbA _Entity.Entry_ID 18396 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name oxidized_DsbA _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 ; AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQQK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEKK ; _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 189 _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 2015-11-25 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 16327 . DsbA . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 2 no BMRB 17710 . DsbA . . . . . 99.47 188 99.47 100.00 3.19e-135 . . . . 18396 1 3 no BMRB 18543 . DsbA(C33S) . . . . . 100.00 189 98.94 99.47 1.05e-134 . . . . 18396 1 4 no BMRB 18544 . DsbA(C33S) . . . . . 100.00 189 98.94 99.47 1.05e-134 . . . . 18396 1 5 no PDB 1A23 . "Solution Nmr Structure Of Reduced Dsba From Escherichia Coli, Minimized Average Structure" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 6 no PDB 1A24 . "Solution Nmr Structure Of Reduced Dsba From Escherichia Coli, Family Of 20 Structures" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 7 no PDB 1A2J . "Oxidized Dsba Crystal Form Ii" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 8 no PDB 1A2L . "Reduced Dsba At 2.7 Angstroms Resolution" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 9 no PDB 1A2M . "Oxidized Dsba At 2.7 Angstroms Resolution, Crystal Form Iii" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 10 no PDB 1AC1 . "Dsba Mutant H32l" . . . . . 100.00 189 98.94 99.47 2.37e-134 . . . . 18396 1 11 no PDB 1ACV . "Dsba Mutant H32s" . . . . . 100.00 189 98.94 99.47 8.85e-135 . . . . 18396 1 12 no PDB 1BQ7 . "Dsba Mutant P151a, Role Of The Cis-Proline In The Active Site Of Dsba" . . . . . 100.00 189 98.94 99.47 4.30e-135 . . . . 18396 1 13 no PDB 1DSB . "Crystal Structure Of The Dsba Protein Required For Disulphide Bond Formation In Vivo" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 14 no PDB 1FVJ . "The 2.06 Angstrom Structure Of The H32y Mutant Of The Disulfide Bond Formation Protein (Dsba)" . . . . . 100.00 189 98.94 100.00 5.59e-135 . . . . 18396 1 15 no PDB 1FVK . "The 1.7 Angstrom Structure Of Wild Type Disulfide Bond Formation Protein (Dsba)" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 16 no PDB 1TI1 . "Crystal Structure Of A Mutant Dsba" . . . . . 100.00 189 98.94 99.47 6.31e-135 . . . . 18396 1 17 no PDB 1U3A . "Mutant Dsba" . . . . . 100.00 189 98.94 99.47 6.31e-135 . . . . 18396 1 18 no PDB 2B3S . "Structure Of The Dsba Mutant (P31g-C33a)" . . . . . 100.00 189 98.41 98.94 2.04e-133 . . . . 18396 1 19 no PDB 2B6M . "Structure Of The Dsba Mutant (P31a-C33a)" . . . . . 100.00 189 98.41 98.94 1.23e-133 . . . . 18396 1 20 no PDB 2HI7 . "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" . . . . . 100.00 189 98.94 99.47 6.31e-135 . . . . 18396 1 21 no PDB 2LEG . "Membrane Protein Complex Dsbb-Dsba Structure By Joint Calculations With Solid-State Nmr And X-Ray Experimental Data" . . . . . 100.00 189 98.94 99.47 6.31e-135 . . . . 18396 1 22 no PDB 2ZUP . "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" . . . . . 100.00 189 98.94 99.47 6.31e-135 . . . . 18396 1 23 no PDB 3DKS . "Dsba Substrate Complex" . . . . . 100.00 189 98.94 100.00 1.72e-135 . . . . 18396 1 24 no PDB 3E9J . "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" . . . . . 100.00 189 98.94 99.47 6.31e-135 . . . . 18396 1 25 no PDB 4TKY . "The Complex Structure Of E. Coli Dsba Bound To A Peptide At The Dsba/dsbb Interface" . . . . . 100.00 191 98.94 99.47 6.33e-135 . . . . 18396 1 26 no PDB 4WET . "Crystal Structure Of E.coli Dsba In Complex With Compound 16" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 27 no PDB 4WEY . "Crystal Structure Of E.coli Dsba In Complex With Compound 17" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 28 no PDB 4WF4 . "Crystal Structure Of E.coli Dsba Co-crystallised In Complex With Compound 4" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 29 no PDB 4WF5 . "Crystal Structure Of E.coli Dsba Soaked With Compound 4" . . . . . 100.00 189 99.47 100.00 5.21e-136 . . . . 18396 1 30 no DBJ BAB38206 . "protein disulfide isomerase I [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 31 no DBJ BAE77448 . "periplasmic protein disulfide isomerase I [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 32 no DBJ BAG79665 . "protein disulfide isomerase I [Escherichia coli SE11]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 33 no DBJ BAI27892 . "periplasmic protein disulfide isomerase I [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 34 no DBJ BAI33015 . "periplasmic protein disulfide isomerase I [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 35 no EMBL CAA44868 . "PpfA protein [Escherichia coli K-12]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 36 no EMBL CAA56736 . "dsbA [Escherichia coli K-12]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 37 no EMBL CAA90910 . "DsbA protein [Escherichia coli]" . . . . . 100.00 208 98.94 100.00 1.16e-135 . . . . 18396 1 38 no EMBL CAP78318 . "Thiol:disulfide interchange protein dsbA [Escherichia coli LF82]" . . . . . 100.00 208 98.94 100.00 1.16e-135 . . . . 18396 1 39 no EMBL CAQ34212 . "protein disulfide oxidoreductase [Escherichia coli BL21(DE3)]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 40 no GB AAA23715 . "putative [Escherichia coli]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 41 no GB AAB02995 . "dsbA [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 42 no GB AAC43519 . "thiol:disulfide interchange protein DsbA mutant PH31/32PP [Escherichia coli]" . . . . . 100.00 208 98.94 99.47 1.40e-134 . . . . 18396 1 43 no GB AAC43520 . "thiol:disulfide interchange protein DsbA mutant PH31/32TR [Escherichia coli]" . . . . . 100.00 208 98.41 98.94 4.05e-134 . . . . 18396 1 44 no GB AAC43521 . "thiol:disulfide interchange protein DsbA mutant PH31/32LQ [Escherichia coli]" . . . . . 100.00 208 98.41 98.94 9.81e-134 . . . . 18396 1 45 no REF NP_312810 . "protein disulfide isomerase I [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 46 no REF NP_418297 . "periplasmic protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 47 no REF NP_709659 . "periplasmic protein disulfide isomerase I [Shigella flexneri 2a str. 301]" . . . . . 100.00 208 98.94 100.00 1.35e-135 . . . . 18396 1 48 no REF WP_000725331 . "thiol-disulfide isomerase [Shigella boydii]" . . . . . 100.00 208 98.41 99.47 6.73e-135 . . . . 18396 1 49 no REF WP_000725332 . "thiol:disulfide interchange protein DsbA [Escherichia coli]" . . . . . 100.00 208 98.94 100.00 5.39e-136 . . . . 18396 1 50 no SP P0A4L5 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 98.94 100.00 1.16e-135 . . . . 18396 1 51 no SP P0A4L6 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 98.94 100.00 1.16e-135 . . . . 18396 1 52 no SP P0AEG4 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 53 no SP P0AEG5 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 99.47 100.00 3.63e-136 . . . . 18396 1 54 no SP P52235 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 98.94 100.00 1.35e-135 . . . . 18396 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 . ALA . 18396 1 2 . GLN . 18396 1 3 . TYR . 18396 1 4 . GLU . 18396 1 5 . ASP . 18396 1 6 . GLY . 18396 1 7 . LYS . 18396 1 8 . GLN . 18396 1 9 . TYR . 18396 1 10 . THR . 18396 1 11 . THR . 18396 1 12 . LEU . 18396 1 13 . GLU . 18396 1 14 . LYS . 18396 1 15 . PRO . 18396 1 16 . VAL . 18396 1 17 . ALA . 18396 1 18 . GLY . 18396 1 19 . ALA . 18396 1 20 . PRO . 18396 1 21 . GLN . 18396 1 22 . VAL . 18396 1 23 . LEU . 18396 1 24 . GLU . 18396 1 25 . PHE . 18396 1 26 . PHE . 18396 1 27 . SER . 18396 1 28 . PHE . 18396 1 29 . PHE . 18396 1 30 . CYS . 18396 1 31 . PRO . 18396 1 32 . HIS . 18396 1 33 . CYS . 18396 1 34 . TYR . 18396 1 35 . GLN . 18396 1 36 . PHE . 18396 1 37 . GLU . 18396 1 38 . GLU . 18396 1 39 . VAL . 18396 1 40 . LEU . 18396 1 41 . HIS . 18396 1 42 . ILE . 18396 1 43 . SER . 18396 1 44 . ASP . 18396 1 45 . ASN . 18396 1 46 . VAL . 18396 1 47 . LYS . 18396 1 48 . LYS . 18396 1 49 . LYS . 18396 1 50 . LEU . 18396 1 51 . PRO . 18396 1 52 . GLU . 18396 1 53 . GLY . 18396 1 54 . VAL . 18396 1 55 . LYS . 18396 1 56 . MET . 18396 1 57 . THR . 18396 1 58 . LYS . 18396 1 59 . TYR . 18396 1 60 . HIS . 18396 1 61 . VAL . 18396 1 62 . ASN . 18396 1 63 . PHE . 18396 1 64 . MET . 18396 1 65 . GLY . 18396 1 66 . GLY . 18396 1 67 . ASP . 18396 1 68 . LEU . 18396 1 69 . GLY . 18396 1 70 . LYS . 18396 1 71 . ASP . 18396 1 72 . LEU . 18396 1 73 . THR . 18396 1 74 . GLN . 18396 1 75 . ALA . 18396 1 76 . TRP . 18396 1 77 . ALA . 18396 1 78 . VAL . 18396 1 79 . ALA . 18396 1 80 . MET . 18396 1 81 . ALA . 18396 1 82 . LEU . 18396 1 83 . GLY . 18396 1 84 . VAL . 18396 1 85 . GLU . 18396 1 86 . ASP . 18396 1 87 . LYS . 18396 1 88 . VAL . 18396 1 89 . THR . 18396 1 90 . VAL . 18396 1 91 . PRO . 18396 1 92 . LEU . 18396 1 93 . PHE . 18396 1 94 . GLU . 18396 1 95 . GLY . 18396 1 96 . VAL . 18396 1 97 . GLN . 18396 1 98 . LYS . 18396 1 99 . THR . 18396 1 100 . GLN . 18396 1 101 . THR . 18396 1 102 . ILE . 18396 1 103 . ARG . 18396 1 104 . SER . 18396 1 105 . ALA . 18396 1 106 . SER . 18396 1 107 . ASP . 18396 1 108 . ILE . 18396 1 109 . ARG . 18396 1 110 . ASP . 18396 1 111 . VAL . 18396 1 112 . PHE . 18396 1 113 . ILE . 18396 1 114 . ASN . 18396 1 115 . ALA . 18396 1 116 . GLY . 18396 1 117 . ILE . 18396 1 118 . LYS . 18396 1 119 . GLY . 18396 1 120 . GLU . 18396 1 121 . GLU . 18396 1 122 . TYR . 18396 1 123 . ASP . 18396 1 124 . ALA . 18396 1 125 . ALA . 18396 1 126 . TRP . 18396 1 127 . ASN . 18396 1 128 . SER . 18396 1 129 . PHE . 18396 1 130 . VAL . 18396 1 131 . VAL . 18396 1 132 . LYS . 18396 1 133 . SER . 18396 1 134 . LEU . 18396 1 135 . VAL . 18396 1 136 . ALA . 18396 1 137 . GLN . 18396 1 138 . GLN . 18396 1 139 . GLN . 18396 1 140 . LYS . 18396 1 141 . ALA . 18396 1 142 . ALA . 18396 1 143 . ALA . 18396 1 144 . ASP . 18396 1 145 . VAL . 18396 1 146 . GLN . 18396 1 147 . LEU . 18396 1 148 . ARG . 18396 1 149 . GLY . 18396 1 150 . VAL . 18396 1 151 . PRO . 18396 1 152 . ALA . 18396 1 153 . MET . 18396 1 154 . PHE . 18396 1 155 . VAL . 18396 1 156 . ASN . 18396 1 157 . GLY . 18396 1 158 . LYS . 18396 1 159 . TYR . 18396 1 160 . GLN . 18396 1 161 . LEU . 18396 1 162 . ASN . 18396 1 163 . PRO . 18396 1 164 . GLN . 18396 1 165 . GLY . 18396 1 166 . MET . 18396 1 167 . ASP . 18396 1 168 . THR . 18396 1 169 . SER . 18396 1 170 . ASN . 18396 1 171 . MET . 18396 1 172 . ASP . 18396 1 173 . VAL . 18396 1 174 . PHE . 18396 1 175 . VAL . 18396 1 176 . GLN . 18396 1 177 . GLN . 18396 1 178 . TYR . 18396 1 179 . ALA . 18396 1 180 . ASP . 18396 1 181 . THR . 18396 1 182 . VAL . 18396 1 183 . LYS . 18396 1 184 . TYR . 18396 1 185 . LEU . 18396 1 186 . SER . 18396 1 187 . GLU . 18396 1 188 . LYS . 18396 1 189 . LYS . 18396 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 . ALA 1 1 18396 1 . GLN 2 2 18396 1 . TYR 3 3 18396 1 . GLU 4 4 18396 1 . ASP 5 5 18396 1 . GLY 6 6 18396 1 . LYS 7 7 18396 1 . GLN 8 8 18396 1 . TYR 9 9 18396 1 . THR 10 10 18396 1 . THR 11 11 18396 1 . LEU 12 12 18396 1 . GLU 13 13 18396 1 . LYS 14 14 18396 1 . PRO 15 15 18396 1 . VAL 16 16 18396 1 . ALA 17 17 18396 1 . GLY 18 18 18396 1 . ALA 19 19 18396 1 . PRO 20 20 18396 1 . GLN 21 21 18396 1 . VAL 22 22 18396 1 . LEU 23 23 18396 1 . GLU 24 24 18396 1 . PHE 25 25 18396 1 . PHE 26 26 18396 1 . SER 27 27 18396 1 . PHE 28 28 18396 1 . PHE 29 29 18396 1 . CYS 30 30 18396 1 . PRO 31 31 18396 1 . HIS 32 32 18396 1 . CYS 33 33 18396 1 . TYR 34 34 18396 1 . GLN 35 35 18396 1 . PHE 36 36 18396 1 . GLU 37 37 18396 1 . GLU 38 38 18396 1 . VAL 39 39 18396 1 . LEU 40 40 18396 1 . HIS 41 41 18396 1 . ILE 42 42 18396 1 . SER 43 43 18396 1 . ASP 44 44 18396 1 . ASN 45 45 18396 1 . VAL 46 46 18396 1 . LYS 47 47 18396 1 . LYS 48 48 18396 1 . LYS 49 49 18396 1 . LEU 50 50 18396 1 . PRO 51 51 18396 1 . GLU 52 52 18396 1 . GLY 53 53 18396 1 . VAL 54 54 18396 1 . LYS 55 55 18396 1 . MET 56 56 18396 1 . THR 57 57 18396 1 . LYS 58 58 18396 1 . TYR 59 59 18396 1 . HIS 60 60 18396 1 . VAL 61 61 18396 1 . ASN 62 62 18396 1 . PHE 63 63 18396 1 . MET 64 64 18396 1 . GLY 65 65 18396 1 . GLY 66 66 18396 1 . ASP 67 67 18396 1 . LEU 68 68 18396 1 . GLY 69 69 18396 1 . LYS 70 70 18396 1 . ASP 71 71 18396 1 . LEU 72 72 18396 1 . THR 73 73 18396 1 . GLN 74 74 18396 1 . ALA 75 75 18396 1 . TRP 76 76 18396 1 . ALA 77 77 18396 1 . VAL 78 78 18396 1 . ALA 79 79 18396 1 . MET 80 80 18396 1 . ALA 81 81 18396 1 . LEU 82 82 18396 1 . GLY 83 83 18396 1 . VAL 84 84 18396 1 . GLU 85 85 18396 1 . ASP 86 86 18396 1 . LYS 87 87 18396 1 . VAL 88 88 18396 1 . THR 89 89 18396 1 . VAL 90 90 18396 1 . PRO 91 91 18396 1 . LEU 92 92 18396 1 . PHE 93 93 18396 1 . GLU 94 94 18396 1 . GLY 95 95 18396 1 . VAL 96 96 18396 1 . GLN 97 97 18396 1 . LYS 98 98 18396 1 . THR 99 99 18396 1 . GLN 100 100 18396 1 . THR 101 101 18396 1 . ILE 102 102 18396 1 . ARG 103 103 18396 1 . SER 104 104 18396 1 . ALA 105 105 18396 1 . SER 106 106 18396 1 . ASP 107 107 18396 1 . ILE 108 108 18396 1 . ARG 109 109 18396 1 . ASP 110 110 18396 1 . VAL 111 111 18396 1 . PHE 112 112 18396 1 . ILE 113 113 18396 1 . ASN 114 114 18396 1 . ALA 115 115 18396 1 . GLY 116 116 18396 1 . ILE 117 117 18396 1 . LYS 118 118 18396 1 . GLY 119 119 18396 1 . GLU 120 120 18396 1 . GLU 121 121 18396 1 . TYR 122 122 18396 1 . ASP 123 123 18396 1 . ALA 124 124 18396 1 . ALA 125 125 18396 1 . TRP 126 126 18396 1 . ASN 127 127 18396 1 . SER 128 128 18396 1 . PHE 129 129 18396 1 . VAL 130 130 18396 1 . VAL 131 131 18396 1 . LYS 132 132 18396 1 . SER 133 133 18396 1 . LEU 134 134 18396 1 . VAL 135 135 18396 1 . ALA 136 136 18396 1 . GLN 137 137 18396 1 . GLN 138 138 18396 1 . GLN 139 139 18396 1 . LYS 140 140 18396 1 . ALA 141 141 18396 1 . ALA 142 142 18396 1 . ALA 143 143 18396 1 . ASP 144 144 18396 1 . VAL 145 145 18396 1 . GLN 146 146 18396 1 . LEU 147 147 18396 1 . ARG 148 148 18396 1 . GLY 149 149 18396 1 . VAL 150 150 18396 1 . PRO 151 151 18396 1 . ALA 152 152 18396 1 . MET 153 153 18396 1 . PHE 154 154 18396 1 . VAL 155 155 18396 1 . ASN 156 156 18396 1 . GLY 157 157 18396 1 . LYS 158 158 18396 1 . TYR 159 159 18396 1 . GLN 160 160 18396 1 . LEU 161 161 18396 1 . ASN 162 162 18396 1 . PRO 163 163 18396 1 . GLN 164 164 18396 1 . GLY 165 165 18396 1 . MET 166 166 18396 1 . ASP 167 167 18396 1 . THR 168 168 18396 1 . SER 169 169 18396 1 . ASN 170 170 18396 1 . MET 171 171 18396 1 . ASP 172 172 18396 1 . VAL 173 173 18396 1 . PHE 174 174 18396 1 . VAL 175 175 18396 1 . GLN 176 176 18396 1 . GLN 177 177 18396 1 . TYR 178 178 18396 1 . ALA 179 179 18396 1 . ASP 180 180 18396 1 . THR 181 181 18396 1 . VAL 182 182 18396 1 . LYS 183 183 18396 1 . TYR 184 184 18396 1 . LEU 185 185 18396 1 . SER 186 186 18396 1 . GLU 187 187 18396 1 . LYS 188 188 18396 1 . LYS 189 189 18396 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 18396 _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 $oxidized_DsbA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18396 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 18396 _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 $oxidized_DsbA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pSS18 . . . . . . 18396 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18396 _Sample.ID 1 _Sample.Type 'polycrystalline powder' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'oxidized DsbA' '[U-13C; U-15N; U-2H]' . . 1 $oxidized_DsbA . . 3.3 . . mg . . . . 18396 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 18396 _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 pressure 1 . atm 18396 1 temperature 273 . K 18396 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18396 _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 . . 18396 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18396 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18396 _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 18396 _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 . . . 18396 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 18396 _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 CANH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18396 1 2 CA(CO)NH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18396 1 3 NH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18396 1 4 CONH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18396 1 5 CO(CA)NH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18396 1 6 CBCANH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18396 1 7 CBCA(CO)NH no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18396 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 18396 _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 $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18396 _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 na indirect 0.251449530 . . . . . . . . . 18396 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18396 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18396 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 18396 _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 1 CANH . . . 18396 1 2 CA(CO)NH . . . 18396 1 3 NH . . . 18396 1 4 CONH . . . 18396 1 5 CO(CA)NH . . . 18396 1 6 CBCANH . . . 18396 1 7 CBCA(CO)NH . . . 18396 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 3 3 TYR C C 13 175.538 0.000 . 1 . . . . 3 Y C . 18396 1 2 . 1 1 4 4 GLU H H 1 9.022 0.057 . 1 . . . . 4 E HN . 18396 1 3 . 1 1 4 4 GLU C C 13 174.796 0.523 . 1 . . . . 4 E C . 18396 1 4 . 1 1 4 4 GLU CA C 13 54.470 0.017 . 1 . . . . 4 E CA . 18396 1 5 . 1 1 4 4 GLU CB C 13 32.837 0.109 . 1 . . . . 4 E CB . 18396 1 6 . 1 1 4 4 GLU N N 15 122.347 0.108 . 1 . . . . 4 E N . 18396 1 7 . 1 1 5 5 ASP H H 1 8.730 0.027 . 1 . . . . 5 D HN . 18396 1 8 . 1 1 5 5 ASP C C 13 177.164 0.019 . 1 . . . . 5 D C . 18396 1 9 . 1 1 5 5 ASP CA C 13 54.988 0.036 . 1 . . . . 5 D CA . 18396 1 10 . 1 1 5 5 ASP CB C 13 40.576 0.087 . 1 . . . . 5 D CB . 18396 1 11 . 1 1 5 5 ASP N N 15 125.431 0.050 . 1 . . . . 5 D N . 18396 1 12 . 1 1 6 6 GLY H H 1 9.130 0.046 . 1 . . . . 6 G HN . 18396 1 13 . 1 1 6 6 GLY C C 13 173.212 0.001 . 1 . . . . 6 G C . 18396 1 14 . 1 1 6 6 GLY CA C 13 44.530 0.010 . 1 . . . . 6 G CA . 18396 1 15 . 1 1 6 6 GLY N N 15 116.835 0.048 . 1 . . . . 6 G N . 18396 1 16 . 1 1 7 7 LYS H H 1 8.241 0.027 . 1 . . . . 7 K HN . 18396 1 17 . 1 1 7 7 LYS C C 13 175.335 0.016 . 1 . . . . 7 K C . 18396 1 18 . 1 1 7 7 LYS CA C 13 56.478 0.094 . 1 . . . . 7 K CA . 18396 1 19 . 1 1 7 7 LYS CB C 13 30.851 0.000 . 1 . . . . 7 K CB . 18396 1 20 . 1 1 7 7 LYS N N 15 122.206 0.038 . 1 . . . . 7 K N . 18396 1 21 . 1 1 8 8 GLN H H 1 8.765 0.044 . 1 . . . . 8 Q HN . 18396 1 22 . 1 1 8 8 GLN C C 13 174.070 0.022 . 1 . . . . 8 Q C . 18396 1 23 . 1 1 8 8 GLN CA C 13 58.980 0.079 . 1 . . . . 8 Q CA . 18396 1 24 . 1 1 8 8 GLN CB C 13 26.195 0.041 . 1 . . . . 8 Q CB . 18396 1 25 . 1 1 8 8 GLN N N 15 115.263 0.149 . 1 . . . . 8 Q N . 18396 1 26 . 1 1 9 9 TYR H H 1 7.562 0.031 . 1 . . . . 9 Y HN . 18396 1 27 . 1 1 9 9 TYR C C 13 172.052 0.053 . 1 . . . . 9 Y C . 18396 1 28 . 1 1 9 9 TYR CA C 13 54.781 0.019 . 1 . . . . 9 Y CA . 18396 1 29 . 1 1 9 9 TYR CB C 13 40.550 0.184 . 1 . . . . 9 Y CB . 18396 1 30 . 1 1 9 9 TYR N N 15 111.468 0.055 . 1 . . . . 9 Y N . 18396 1 31 . 1 1 10 10 THR H H 1 9.663 0.035 . 1 . . . . 10 T HN . 18396 1 32 . 1 1 10 10 THR C C 13 174.412 0.026 . 1 . . . . 10 T C . 18396 1 33 . 1 1 10 10 THR CA C 13 59.953 0.054 . 1 . . . . 10 T CA . 18396 1 34 . 1 1 10 10 THR CB C 13 71.140 0.122 . 1 . . . . 10 T CB . 18396 1 35 . 1 1 10 10 THR CG2 C 13 21.197 0.038 . 1 . . . . 10 T CG2 . 18396 1 36 . 1 1 10 10 THR N N 15 111.392 0.075 . 1 . . . . 10 T N . 18396 1 37 . 1 1 11 11 THR H H 1 9.262 0.027 . 1 . . . . 11 T HN . 18396 1 38 . 1 1 11 11 THR C C 13 175.294 0.030 . 1 . . . . 11 T C . 18396 1 39 . 1 1 11 11 THR CA C 13 62.465 0.051 . 1 . . . . 11 T CA . 18396 1 40 . 1 1 11 11 THR CB C 13 69.264 0.023 . 1 . . . . 11 T CB . 18396 1 41 . 1 1 11 11 THR CG2 C 13 20.613 0.083 . 1 . . . . 11 T CG2 . 18396 1 42 . 1 1 11 11 THR N N 15 120.753 0.179 . 1 . . . . 11 T N . 18396 1 43 . 1 1 12 12 LEU H H 1 8.706 0.028 . 1 . . . . 12 L HN . 18396 1 44 . 1 1 12 12 LEU C C 13 177.441 0.009 . 1 . . . . 12 L C . 18396 1 45 . 1 1 12 12 LEU CA C 13 55.576 0.045 . 1 . . . . 12 L CA . 18396 1 46 . 1 1 12 12 LEU CB C 13 40.412 0.110 . 1 . . . . 12 L CB . 18396 1 47 . 1 1 12 12 LEU CG C 13 27.646 0.000 . 1 . . . . 12 L CG . 18396 1 48 . 1 1 12 12 LEU CD2 C 13 23.441 0.000 . 1 . . . . 12 L CD2 . 18396 1 49 . 1 1 12 12 LEU N N 15 129.041 0.065 . 1 . . . . 12 L N . 18396 1 50 . 1 1 13 13 GLU H H 1 8.875 0.049 . 1 . . . . 13 E HN . 18396 1 51 . 1 1 13 13 GLU C C 13 176.607 0.009 . 1 . . . . 13 E C . 18396 1 52 . 1 1 13 13 GLU CA C 13 58.278 0.047 . 1 . . . . 13 E CA . 18396 1 53 . 1 1 13 13 GLU CB C 13 28.877 0.019 . 1 . . . . 13 E CB . 18396 1 54 . 1 1 13 13 GLU N N 15 123.302 0.040 . 1 . . . . 13 E N . 18396 1 55 . 1 1 14 14 LYS H H 1 8.122 0.035 . 1 . . . . 14 K HN . 18396 1 56 . 1 1 14 14 LYS C C 13 172.385 0.000 . 1 . . . . 14 K C . 18396 1 57 . 1 1 14 14 LYS CA C 13 51.853 0.038 . 1 . . . . 14 K CA . 18396 1 58 . 1 1 14 14 LYS CB C 13 31.810 0.000 . 1 . . . . 14 K CB . 18396 1 59 . 1 1 14 14 LYS N N 15 117.725 0.103 . 1 . . . . 14 K N . 18396 1 60 . 1 1 15 15 PRO C C 13 176.354 0.000 . 1 . . . . 15 P C . 18396 1 61 . 1 1 15 15 PRO CA C 13 62.144 0.000 . 1 . . . . 15 P CA . 18396 1 62 . 1 1 16 16 VAL H H 1 9.218 0.020 . 1 . . . . 16 V HN . 18396 1 63 . 1 1 16 16 VAL C C 13 176.089 0.025 . 1 . . . . 16 V C . 18396 1 64 . 1 1 16 16 VAL CA C 13 61.164 0.013 . 1 . . . . 16 V CA . 18396 1 65 . 1 1 16 16 VAL CB C 13 31.746 0.000 . 1 . . . . 16 V CB . 18396 1 66 . 1 1 16 16 VAL CG1 C 13 20.480 0.000 . 2 . . . . 16 V CG1 . 18396 1 67 . 1 1 16 16 VAL N N 15 123.614 0.046 . 1 . . . . 16 V N . 18396 1 68 . 1 1 17 17 ALA H H 1 8.846 0.009 . 1 . . . . 17 A HN . 18396 1 69 . 1 1 17 17 ALA C C 13 178.915 0.026 . 1 . . . . 17 A C . 18396 1 70 . 1 1 17 17 ALA CA C 13 52.154 0.097 . 1 . . . . 17 A CA . 18396 1 71 . 1 1 17 17 ALA CB C 13 17.895 0.015 . 1 . . . . 17 A CB . 18396 1 72 . 1 1 17 17 ALA N N 15 132.355 0.058 . 1 . . . . 17 A N . 18396 1 73 . 1 1 18 18 GLY H H 1 9.085 0.037 . 1 . . . . 18 G HN . 18396 1 74 . 1 1 18 18 GLY C C 13 174.034 0.031 . 1 . . . . 18 G C . 18396 1 75 . 1 1 18 18 GLY CA C 13 45.341 0.044 . 1 . . . . 18 G CA . 18396 1 76 . 1 1 18 18 GLY N N 15 111.027 0.048 . 1 . . . . 18 G N . 18396 1 77 . 1 1 19 19 ALA H H 1 7.508 0.031 . 1 . . . . 19 A HN . 18396 1 78 . 1 1 19 19 ALA CA C 13 50.151 0.001 . 1 . . . . 19 A CA . 18396 1 79 . 1 1 19 19 ALA CB C 13 16.398 0.000 . 1 . . . . 19 A CB . 18396 1 80 . 1 1 19 19 ALA N N 15 121.996 0.040 . 1 . . . . 19 A N . 18396 1 81 . 1 1 20 20 PRO C C 13 175.610 0.000 . 1 . . . . 20 P C . 18396 1 82 . 1 1 20 20 PRO CA C 13 61.931 0.000 . 1 . . . . 20 P CA . 18396 1 83 . 1 1 20 20 PRO CB C 13 31.220 0.000 . 1 . . . . 20 P CB . 18396 1 84 . 1 1 21 21 GLN H H 1 8.652 0.019 . 1 . . . . 21 Q HN . 18396 1 85 . 1 1 21 21 GLN C C 13 177.023 0.007 . 1 . . . . 21 Q C . 18396 1 86 . 1 1 21 21 GLN CA C 13 59.568 0.027 . 1 . . . . 21 Q CA . 18396 1 87 . 1 1 21 21 GLN CB C 13 28.770 0.000 . 1 . . . . 21 Q CB . 18396 1 88 . 1 1 21 21 GLN N N 15 121.586 0.093 . 1 . . . . 21 Q N . 18396 1 89 . 1 1 22 22 VAL H H 1 7.697 0.022 . 1 . . . . 22 V HN . 18396 1 90 . 1 1 22 22 VAL C C 13 172.728 0.017 . 1 . . . . 22 V C . 18396 1 91 . 1 1 22 22 VAL CA C 13 62.256 0.076 . 1 . . . . 22 V CA . 18396 1 92 . 1 1 22 22 VAL CB C 13 32.974 0.000 . 1 . . . . 22 V CB . 18396 1 93 . 1 1 22 22 VAL N N 15 115.932 0.044 . 1 . . . . 22 V N . 18396 1 94 . 1 1 23 23 LEU H H 1 8.939 0.015 . 1 . . . . 23 L HN . 18396 1 95 . 1 1 23 23 LEU CA C 13 52.359 0.000 . 1 . . . . 23 L CA . 18396 1 96 . 1 1 23 23 LEU N N 15 128.556 0.000 . 1 . . . . 23 L N . 18396 1 97 . 1 1 26 26 PHE CA C 13 54.497 0.000 . 1 . . . . 26 F CA . 18396 1 98 . 1 1 27 27 SER H H 1 6.609 0.011 . 1 . . . . 27 S HN . 18396 1 99 . 1 1 27 27 SER C C 13 177.199 0.000 . 1 . . . . 27 S C . 18396 1 100 . 1 1 27 27 SER CA C 13 54.382 0.069 . 1 . . . . 27 S CA . 18396 1 101 . 1 1 27 27 SER CB C 13 63.818 0.061 . 1 . . . . 27 S CB . 18396 1 102 . 1 1 27 27 SER N N 15 108.676 0.010 . 1 . . . . 27 S N . 18396 1 103 . 1 1 28 28 PHE H H 1 11.457 0.036 . 1 . . . . 28 F HN . 18396 1 104 . 1 1 28 28 PHE C C 13 176.368 0.013 . 1 . . . . 28 F C . 18396 1 105 . 1 1 28 28 PHE CA C 13 62.614 0.018 . 1 . . . . 28 F CA . 18396 1 106 . 1 1 28 28 PHE CB C 13 37.735 0.120 . 1 . . . . 28 F CB . 18396 1 107 . 1 1 28 28 PHE N N 15 131.531 0.106 . 1 . . . . 28 F N . 18396 1 108 . 1 1 29 29 PHE H H 1 8.782 0.098 . 1 . . . . 29 F HN . 18396 1 109 . 1 1 29 29 PHE C C 13 175.480 0.042 . 1 . . . . 29 F C . 18396 1 110 . 1 1 29 29 PHE CA C 13 59.079 0.024 . 1 . . . . 29 F CA . 18396 1 111 . 1 1 29 29 PHE CB C 13 39.445 0.000 . 1 . . . . 29 F CB . 18396 1 112 . 1 1 29 29 PHE N N 15 116.210 0.973 . 1 . . . . 29 F N . 18396 1 113 . 1 1 30 30 CYS H H 1 7.329 0.029 . 1 . . . . 30 C HN . 18396 1 114 . 1 1 30 30 CYS C C 13 174.227 0.000 . 1 . . . . 30 C C . 18396 1 115 . 1 1 30 30 CYS CA C 13 52.404 0.000 . 1 . . . . 30 C CA . 18396 1 116 . 1 1 30 30 CYS CB C 13 45.431 0.000 . 1 . . . . 30 C CB . 18396 1 117 . 1 1 30 30 CYS N N 15 120.481 0.091 . 1 . . . . 30 C N . 18396 1 118 . 1 1 33 33 CYS H H 1 8.933 0.011 . 1 . . . . 33 C HN . 18396 1 119 . 1 1 33 33 CYS C C 13 175.533 0.000 . 1 . . . . 33 C C . 18396 1 120 . 1 1 33 33 CYS CA C 13 62.875 0.087 . 1 . . . . 33 C CA . 18396 1 121 . 1 1 33 33 CYS CB C 13 33.041 0.109 . 1 . . . . 33 C CB . 18396 1 122 . 1 1 33 33 CYS N N 15 116.459 0.099 . 1 . . . . 33 C N . 18396 1 123 . 1 1 34 34 TYR H H 1 7.705 0.039 . 1 . . . . 34 Y HN . 18396 1 124 . 1 1 34 34 TYR C C 13 177.325 0.015 . 1 . . . . 34 Y C . 18396 1 125 . 1 1 34 34 TYR CA C 13 59.899 0.000 . 1 . . . . 34 Y CA . 18396 1 126 . 1 1 34 34 TYR CB C 13 36.703 0.080 . 1 . . . . 34 Y CB . 18396 1 127 . 1 1 34 34 TYR N N 15 124.078 0.047 . 1 . . . . 34 Y N . 18396 1 128 . 1 1 35 35 GLN H H 1 7.847 0.024 . 1 . . . . 35 Q HN . 18396 1 129 . 1 1 35 35 GLN CA C 13 58.270 0.030 . 1 . . . . 35 Q CA . 18396 1 130 . 1 1 35 35 GLN CB C 13 27.211 0.000 . 1 . . . . 35 Q CB . 18396 1 131 . 1 1 35 35 GLN N N 15 118.117 0.080 . 1 . . . . 35 Q N . 18396 1 132 . 1 1 37 37 GLU C C 13 177.637 0.000 . 1 . . . . 37 E C . 18396 1 133 . 1 1 37 37 GLU CA C 13 58.204 0.000 . 1 . . . . 37 E CA . 18396 1 134 . 1 1 38 38 GLU H H 1 8.377 0.025 . 1 . . . . 38 E HN . 18396 1 135 . 1 1 38 38 GLU C C 13 176.642 0.000 . 1 . . . . 38 E C . 18396 1 136 . 1 1 38 38 GLU CA C 13 58.164 0.080 . 1 . . . . 38 E CA . 18396 1 137 . 1 1 38 38 GLU CB C 13 30.073 0.000 . 1 . . . . 38 E CB . 18396 1 138 . 1 1 38 38 GLU N N 15 112.328 0.062 . 1 . . . . 38 E N . 18396 1 139 . 1 1 39 39 VAL H H 1 7.000 0.061 . 1 . . . . 39 V HN . 18396 1 140 . 1 1 39 39 VAL C C 13 176.596 0.089 . 1 . . . . 39 V C . 18396 1 141 . 1 1 39 39 VAL CA C 13 63.389 0.033 . 1 . . . . 39 V CA . 18396 1 142 . 1 1 39 39 VAL N N 15 116.425 0.080 . 1 . . . . 39 V N . 18396 1 143 . 1 1 40 40 LEU H H 1 8.090 0.034 . 1 . . . . 40 L HN . 18396 1 144 . 1 1 40 40 LEU C C 13 176.736 0.000 . 1 . . . . 40 L C . 18396 1 145 . 1 1 40 40 LEU CA C 13 54.551 0.000 . 1 . . . . 40 L CA . 18396 1 146 . 1 1 40 40 LEU CB C 13 41.129 0.000 . 1 . . . . 40 L CB . 18396 1 147 . 1 1 40 40 LEU N N 15 114.728 0.096 . 1 . . . . 40 L N . 18396 1 148 . 1 1 43 43 SER H H 1 7.827 0.000 . 1 . . . . 43 S HN . 18396 1 149 . 1 1 43 43 SER CB C 13 61.738 0.000 . 1 . . . . 43 S CB . 18396 1 150 . 1 1 43 43 SER N N 15 113.721 0.000 . 1 . . . . 43 S N . 18396 1 151 . 1 1 47 47 LYS C C 13 179.138 0.000 . 1 . . . . 47 K C . 18396 1 152 . 1 1 47 47 LYS CA C 13 59.696 0.040 . 1 . . . . 47 K CA . 18396 1 153 . 1 1 48 48 LYS H H 1 7.434 0.049 . 1 . . . . 48 K HN . 18396 1 154 . 1 1 48 48 LYS C C 13 177.558 0.005 . 1 . . . . 48 K C . 18396 1 155 . 1 1 48 48 LYS CA C 13 58.064 0.103 . 1 . . . . 48 K CA . 18396 1 156 . 1 1 48 48 LYS CB C 13 31.931 0.000 . 1 . . . . 48 K CB . 18396 1 157 . 1 1 48 48 LYS N N 15 114.700 0.146 . 1 . . . . 48 K N . 18396 1 158 . 1 1 49 49 LYS H H 1 7.403 0.061 . 1 . . . . 49 K HN . 18396 1 159 . 1 1 49 49 LYS CA C 13 55.087 0.000 . 1 . . . . 49 K CA . 18396 1 160 . 1 1 49 49 LYS N N 15 116.284 0.049 . 1 . . . . 49 K N . 18396 1 161 . 1 1 50 50 LEU H H 1 7.181 0.058 . 1 . . . . 50 L HN . 18396 1 162 . 1 1 50 50 LEU CA C 13 52.913 0.000 . 1 . . . . 50 L CA . 18396 1 163 . 1 1 50 50 LEU CB C 13 42.367 0.000 . 1 . . . . 50 L CB . 18396 1 164 . 1 1 50 50 LEU N N 15 120.755 0.154 . 1 . . . . 50 L N . 18396 1 165 . 1 1 53 53 GLY H H 1 8.607 0.002 . 1 . . . . 53 G HN . 18396 1 166 . 1 1 53 53 GLY C C 13 176.782 0.000 . 1 . . . . 53 G C . 18396 1 167 . 1 1 53 53 GLY CA C 13 45.157 0.066 . 1 . . . . 53 G CA . 18396 1 168 . 1 1 53 53 GLY N N 15 111.016 0.020 . 1 . . . . 53 G N . 18396 1 169 . 1 1 54 54 VAL H H 1 7.509 0.008 . 1 . . . . 54 V HN . 18396 1 170 . 1 1 54 54 VAL CA C 13 62.178 0.000 . 1 . . . . 54 V CA . 18396 1 171 . 1 1 54 54 VAL CB C 13 30.629 0.000 . 1 . . . . 54 V CB . 18396 1 172 . 1 1 54 54 VAL N N 15 121.525 0.017 . 1 . . . . 54 V N . 18396 1 173 . 1 1 59 59 TYR CA C 13 51.767 0.000 . 1 . . . . 59 Y CA . 18396 1 174 . 1 1 59 59 TYR CB C 13 40.365 0.000 . 1 . . . . 59 Y CB . 18396 1 175 . 1 1 60 60 HIS H H 1 9.388 0.043 . 1 . . . . 60 H HN . 18396 1 176 . 1 1 60 60 HIS C C 13 176.605 0.000 . 1 . . . . 60 H C . 18396 1 177 . 1 1 60 60 HIS CA C 13 54.698 0.000 . 1 . . . . 60 H CA . 18396 1 178 . 1 1 60 60 HIS CB C 13 30.851 0.000 . 1 . . . . 60 H CB . 18396 1 179 . 1 1 60 60 HIS N N 15 123.358 0.039 . 1 . . . . 60 H N . 18396 1 180 . 1 1 61 61 VAL H H 1 6.346 0.000 . 1 . . . . 61 V HN . 18396 1 181 . 1 1 61 61 VAL C C 13 175.839 0.000 . 1 . . . . 61 V C . 18396 1 182 . 1 1 61 61 VAL CA C 13 56.984 1.269 . 1 . . . . 61 V CA . 18396 1 183 . 1 1 61 61 VAL CB C 13 25.069 0.000 . 1 . . . . 61 V CB . 18396 1 184 . 1 1 61 61 VAL N N 15 112.461 0.000 . 1 . . . . 61 V N . 18396 1 185 . 1 1 62 62 ASN H H 1 9.150 0.502 . 1 . . . . 62 N HN . 18396 1 186 . 1 1 62 62 ASN CA C 13 52.243 0.000 . 1 . . . . 62 N CA . 18396 1 187 . 1 1 62 62 ASN CB C 13 38.742 0.000 . 1 . . . . 62 N CB . 18396 1 188 . 1 1 62 62 ASN N N 15 117.438 0.060 . 1 . . . . 62 N N . 18396 1 189 . 1 1 64 64 MET C C 13 177.198 0.000 . 1 . . . . 64 M C . 18396 1 190 . 1 1 64 64 MET CA C 13 54.759 0.000 . 1 . . . . 64 M CA . 18396 1 191 . 1 1 65 65 GLY H H 1 7.533 0.016 . 1 . . . . 65 G HN . 18396 1 192 . 1 1 65 65 GLY C C 13 176.503 0.000 . 1 . . . . 65 G C . 18396 1 193 . 1 1 65 65 GLY CA C 13 46.087 0.000 . 1 . . . . 65 G CA . 18396 1 194 . 1 1 65 65 GLY N N 15 112.024 0.282 . 1 . . . . 65 G N . 18396 1 195 . 1 1 66 66 GLY C C 13 176.786 0.000 . 1 . . . . 66 G C . 18396 1 196 . 1 1 66 66 GLY CA C 13 45.218 0.067 . 1 . . . . 66 G CA . 18396 1 197 . 1 1 67 67 ASP H H 1 9.354 0.026 . 1 . . . . 67 D HN . 18396 1 198 . 1 1 67 67 ASP C C 13 178.083 0.000 . 1 . . . . 67 D C . 18396 1 199 . 1 1 67 67 ASP CA C 13 57.236 0.028 . 1 . . . . 67 D CA . 18396 1 200 . 1 1 67 67 ASP CB C 13 39.149 0.000 . 1 . . . . 67 D CB . 18396 1 201 . 1 1 67 67 ASP N N 15 128.010 0.040 . 1 . . . . 67 D N . 18396 1 202 . 1 1 68 68 LEU C C 13 179.150 0.000 . 1 . . . . 68 L C . 18396 1 203 . 1 1 68 68 LEU CA C 13 56.268 0.000 . 1 . . . . 68 L CA . 18396 1 204 . 1 1 69 69 GLY H H 1 7.586 0.025 . 1 . . . . 69 G HN . 18396 1 205 . 1 1 69 69 GLY C C 13 176.199 0.000 . 1 . . . . 69 G C . 18396 1 206 . 1 1 69 69 GLY CA C 13 47.785 0.071 . 1 . . . . 69 G CA . 18396 1 207 . 1 1 69 69 GLY N N 15 106.933 0.039 . 1 . . . . 69 G N . 18396 1 208 . 1 1 70 70 LYS H H 1 7.648 0.037 . 1 . . . . 70 K HN . 18396 1 209 . 1 1 70 70 LYS CA C 13 59.371 0.000 . 1 . . . . 70 K CA . 18396 1 210 . 1 1 70 70 LYS CB C 13 30.882 0.000 . 1 . . . . 70 K CB . 18396 1 211 . 1 1 70 70 LYS N N 15 121.814 0.027 . 1 . . . . 70 K N . 18396 1 212 . 1 1 73 73 THR C C 13 176.473 0.000 . 1 . . . . 73 T C . 18396 1 213 . 1 1 73 73 THR CA C 13 66.611 0.148 . 1 . . . . 73 T CA . 18396 1 214 . 1 1 73 73 THR CB C 13 68.198 0.000 . 1 . . . . 73 T CB . 18396 1 215 . 1 1 74 74 GLN H H 1 7.976 0.032 . 1 . . . . 74 Q HN . 18396 1 216 . 1 1 74 74 GLN C C 13 177.452 0.000 . 1 . . . . 74 Q C . 18396 1 217 . 1 1 74 74 GLN CA C 13 58.988 0.010 . 1 . . . . 74 Q CA . 18396 1 218 . 1 1 74 74 GLN CB C 13 25.023 0.000 . 1 . . . . 74 Q CB . 18396 1 219 . 1 1 74 74 GLN CG C 13 30.131 0.000 . 1 . . . . 74 Q CG . 18396 1 220 . 1 1 74 74 GLN N N 15 125.125 0.039 . 1 . . . . 74 Q N . 18396 1 221 . 1 1 76 76 TRP C C 13 178.043 0.000 . 1 . . . . 76 W C . 18396 1 222 . 1 1 77 77 ALA H H 1 8.373 0.043 . 1 . . . . 77 A HN . 18396 1 223 . 1 1 77 77 ALA C C 13 179.358 0.052 . 1 . . . . 77 A C . 18396 1 224 . 1 1 77 77 ALA CA C 13 55.257 0.002 . 1 . . . . 77 A CA . 18396 1 225 . 1 1 77 77 ALA N N 15 119.703 0.051 . 1 . . . . 77 A N . 18396 1 226 . 1 1 78 78 VAL H H 1 8.305 0.020 . 1 . . . . 78 V HN . 18396 1 227 . 1 1 78 78 VAL C C 13 177.740 0.039 . 1 . . . . 78 V C . 18396 1 228 . 1 1 78 78 VAL CA C 13 66.920 0.000 . 1 . . . . 78 V CA . 18396 1 229 . 1 1 78 78 VAL N N 15 120.240 0.021 . 1 . . . . 78 V N . 18396 1 230 . 1 1 79 79 ALA H H 1 7.521 0.151 . 1 . . . . 79 A HN . 18396 1 231 . 1 1 79 79 ALA C C 13 179.880 0.000 . 1 . . . . 79 A C . 18396 1 232 . 1 1 79 79 ALA CA C 13 54.650 0.009 . 1 . . . . 79 A CA . 18396 1 233 . 1 1 79 79 ALA N N 15 121.007 0.162 . 1 . . . . 79 A N . 18396 1 234 . 1 1 80 80 MET H H 1 7.840 0.000 . 1 . . . . 80 M HN . 18396 1 235 . 1 1 82 82 LEU C C 13 177.430 0.015 . 1 . . . . 82 L C . 18396 1 236 . 1 1 82 82 LEU CA C 13 54.084 0.000 . 1 . . . . 82 L CA . 18396 1 237 . 1 1 83 83 GLY H H 1 7.791 0.019 . 1 . . . . 83 G HN . 18396 1 238 . 1 1 83 83 GLY C C 13 176.728 0.020 . 1 . . . . 83 G C . 18396 1 239 . 1 1 83 83 GLY CA C 13 46.877 0.041 . 1 . . . . 83 G CA . 18396 1 240 . 1 1 83 83 GLY N N 15 111.396 0.084 . 1 . . . . 83 G N . 18396 1 241 . 1 1 84 84 VAL H H 1 8.244 0.028 . 1 . . . . 84 V HN . 18396 1 242 . 1 1 84 84 VAL C C 13 176.764 0.039 . 1 . . . . 84 V C . 18396 1 243 . 1 1 84 84 VAL CA C 13 58.995 0.036 . 1 . . . . 84 V CA . 18396 1 244 . 1 1 84 84 VAL N N 15 108.693 0.058 . 1 . . . . 84 V N . 18396 1 245 . 1 1 85 85 GLU H H 1 10.878 0.053 . 1 . . . . 85 E HN . 18396 1 246 . 1 1 85 85 GLU C C 13 179.363 0.028 . 1 . . . . 85 E C . 18396 1 247 . 1 1 85 85 GLU CA C 13 61.430 0.031 . 1 . . . . 85 E CA . 18396 1 248 . 1 1 85 85 GLU CB C 13 28.367 0.035 . 1 . . . . 85 E CB . 18396 1 249 . 1 1 85 85 GLU N N 15 126.653 0.044 . 1 . . . . 85 E N . 18396 1 250 . 1 1 86 86 ASP H H 1 9.092 0.026 . 1 . . . . 86 D HN . 18396 1 251 . 1 1 86 86 ASP C C 13 177.160 0.014 . 1 . . . . 86 D C . 18396 1 252 . 1 1 86 86 ASP CA C 13 55.640 0.037 . 1 . . . . 86 D CA . 18396 1 253 . 1 1 86 86 ASP CB C 13 39.129 0.192 . 1 . . . . 86 D CB . 18396 1 254 . 1 1 86 86 ASP N N 15 116.066 0.077 . 1 . . . . 86 D N . 18396 1 255 . 1 1 87 87 LYS H H 1 7.880 0.041 . 1 . . . . 87 K HN . 18396 1 256 . 1 1 87 87 LYS C C 13 177.879 0.028 . 1 . . . . 87 K C . 18396 1 257 . 1 1 87 87 LYS CA C 13 56.922 0.125 . 1 . . . . 87 K CA . 18396 1 258 . 1 1 87 87 LYS CB C 13 33.242 0.000 . 1 . . . . 87 K CB . 18396 1 259 . 1 1 87 87 LYS N N 15 116.977 0.087 . 1 . . . . 87 K N . 18396 1 260 . 1 1 88 88 VAL H H 1 7.006 0.023 . 1 . . . . 88 V HN . 18396 1 261 . 1 1 88 88 VAL C C 13 176.010 0.037 . 1 . . . . 88 V C . 18396 1 262 . 1 1 88 88 VAL CA C 13 60.463 0.021 . 1 . . . . 88 V CA . 18396 1 263 . 1 1 88 88 VAL N N 15 103.995 0.068 . 1 . . . . 88 V N . 18396 1 264 . 1 1 89 89 THR H H 1 7.845 0.022 . 1 . . . . 89 T HN . 18396 1 265 . 1 1 89 89 THR C C 13 175.006 0.007 . 1 . . . . 89 T C . 18396 1 266 . 1 1 89 89 THR CA C 13 69.292 0.169 . 1 . . . . 89 T CA . 18396 1 267 . 1 1 89 89 THR CB C 13 68.541 0.074 . 1 . . . . 89 T CB . 18396 1 268 . 1 1 89 89 THR N N 15 120.810 0.262 . 1 . . . . 89 T N . 18396 1 269 . 1 1 90 90 VAL H H 1 9.287 0.030 . 1 . . . . 90 V HN . 18396 1 270 . 1 1 90 90 VAL C C 13 175.782 0.000 . 1 . . . . 90 V C . 18396 1 271 . 1 1 90 90 VAL CA C 13 68.798 0.085 . 1 . . . . 90 V CA . 18396 1 272 . 1 1 90 90 VAL CB C 13 27.812 0.000 . 1 . . . . 90 V CB . 18396 1 273 . 1 1 90 90 VAL N N 15 119.970 0.034 . 1 . . . . 90 V N . 18396 1 274 . 1 1 92 92 LEU CA C 13 56.975 0.000 . 1 . . . . 92 L CA . 18396 1 275 . 1 1 92 92 LEU CB C 13 39.423 0.000 . 1 . . . . 92 L CB . 18396 1 276 . 1 1 93 93 PHE H H 1 8.355 0.020 . 1 . . . . 93 F HN . 18396 1 277 . 1 1 93 93 PHE CA C 13 62.944 0.000 . 1 . . . . 93 F CA . 18396 1 278 . 1 1 93 93 PHE CB C 13 40.136 0.000 . 1 . . . . 93 F CB . 18396 1 279 . 1 1 93 93 PHE N N 15 120.759 0.051 . 1 . . . . 93 F N . 18396 1 280 . 1 1 94 94 GLU C C 13 180.096 0.000 . 1 . . . . 94 E C . 18396 1 281 . 1 1 94 94 GLU CA C 13 58.807 0.000 . 1 . . . . 94 E CA . 18396 1 282 . 1 1 95 95 GLY H H 1 8.494 0.020 . 1 . . . . 95 G HN . 18396 1 283 . 1 1 95 95 GLY C C 13 175.634 0.000 . 1 . . . . 95 G C . 18396 1 284 . 1 1 95 95 GLY CA C 13 46.097 0.011 . 1 . . . . 95 G CA . 18396 1 285 . 1 1 95 95 GLY N N 15 107.996 0.100 . 1 . . . . 95 G N . 18396 1 286 . 1 1 98 98 LYS C C 13 177.271 0.000 . 1 . . . . 98 K C . 18396 1 287 . 1 1 98 98 LYS CA C 13 56.847 0.000 . 1 . . . . 98 K CA . 18396 1 288 . 1 1 98 98 LYS CB C 13 32.494 0.000 . 1 . . . . 98 K CB . 18396 1 289 . 1 1 99 99 THR H H 1 8.696 0.064 . 1 . . . . 99 T HN . 18396 1 290 . 1 1 99 99 THR C C 13 175.322 0.066 . 1 . . . . 99 T C . 18396 1 291 . 1 1 99 99 THR CA C 13 61.819 0.087 . 1 . . . . 99 T CA . 18396 1 292 . 1 1 99 99 THR CB C 13 68.665 0.000 . 1 . . . . 99 T CB . 18396 1 293 . 1 1 99 99 THR N N 15 107.550 0.107 . 1 . . . . 99 T N . 18396 1 294 . 1 1 100 100 GLN H H 1 6.640 0.053 . 1 . . . . 100 Q HN . 18396 1 295 . 1 1 100 100 GLN C C 13 175.167 0.087 . 1 . . . . 100 Q C . 18396 1 296 . 1 1 100 100 GLN CA C 13 57.155 0.131 . 1 . . . . 100 Q CA . 18396 1 297 . 1 1 100 100 GLN N N 15 114.614 0.133 . 1 . . . . 100 Q N . 18396 1 298 . 1 1 101 101 THR H H 1 8.170 0.040 . 1 . . . . 101 T HN . 18396 1 299 . 1 1 101 101 THR C C 13 175.093 0.000 . 1 . . . . 101 T C . 18396 1 300 . 1 1 101 101 THR CA C 13 60.435 0.077 . 1 . . . . 101 T CA . 18396 1 301 . 1 1 101 101 THR CB C 13 68.354 0.000 . 1 . . . . 101 T CB . 18396 1 302 . 1 1 101 101 THR CG2 C 13 21.903 0.103 . 1 . . . . 101 T CG2 . 18396 1 303 . 1 1 101 101 THR N N 15 105.973 0.089 . 1 . . . . 101 T N . 18396 1 304 . 1 1 102 102 ILE H H 1 7.132 0.029 . 1 . . . . 102 I HN . 18396 1 305 . 1 1 102 102 ILE C C 13 173.921 0.024 . 1 . . . . 102 I C . 18396 1 306 . 1 1 102 102 ILE CA C 13 60.349 0.126 . 1 . . . . 102 I CA . 18396 1 307 . 1 1 102 102 ILE CB C 13 35.789 0.000 . 1 . . . . 102 I CB . 18396 1 308 . 1 1 102 102 ILE N N 15 120.904 0.093 . 1 . . . . 102 I N . 18396 1 309 . 1 1 103 103 ARG H H 1 9.679 0.022 . 1 . . . . 103 R HN . 18396 1 310 . 1 1 103 103 ARG C C 13 175.422 0.009 . 1 . . . . 103 R C . 18396 1 311 . 1 1 103 103 ARG CA C 13 54.784 0.062 . 1 . . . . 103 R CA . 18396 1 312 . 1 1 103 103 ARG CB C 13 31.369 0.000 . 1 . . . . 103 R CB . 18396 1 313 . 1 1 103 103 ARG CD C 13 42.404 0.000 . 1 . . . . 103 R CD . 18396 1 314 . 1 1 103 103 ARG N N 15 125.649 0.129 . 1 . . . . 103 R N . 18396 1 315 . 1 1 104 104 SER H H 1 8.256 0.027 . 1 . . . . 104 S HN . 18396 1 316 . 1 1 104 104 SER C C 13 174.311 0.017 . 1 . . . . 104 S C . 18396 1 317 . 1 1 104 104 SER CA C 13 56.343 0.090 . 1 . . . . 104 S CA . 18396 1 318 . 1 1 104 104 SER CB C 13 66.610 0.059 . 1 . . . . 104 S CB . 18396 1 319 . 1 1 104 104 SER N N 15 114.970 0.044 . 1 . . . . 104 S N . 18396 1 320 . 1 1 105 105 ALA H H 1 9.391 0.033 . 1 . . . . 105 A HN . 18396 1 321 . 1 1 105 105 ALA C C 13 180.741 0.013 . 1 . . . . 105 A C . 18396 1 322 . 1 1 105 105 ALA CA C 13 54.776 0.060 . 1 . . . . 105 A CA . 18396 1 323 . 1 1 105 105 ALA CB C 13 15.927 0.031 . 1 . . . . 105 A CB . 18396 1 324 . 1 1 105 105 ALA N N 15 123.357 0.038 . 1 . . . . 105 A N . 18396 1 325 . 1 1 106 106 SER H H 1 8.538 0.032 . 1 . . . . 106 S HN . 18396 1 326 . 1 1 106 106 SER C C 13 176.187 0.060 . 1 . . . . 106 S C . 18396 1 327 . 1 1 106 106 SER CA C 13 60.915 0.004 . 1 . . . . 106 S CA . 18396 1 328 . 1 1 106 106 SER CB C 13 61.496 0.080 . 1 . . . . 106 S CB . 18396 1 329 . 1 1 106 106 SER N N 15 116.020 0.038 . 1 . . . . 106 S N . 18396 1 330 . 1 1 107 107 ASP H H 1 7.519 0.025 . 1 . . . . 107 D HN . 18396 1 331 . 1 1 107 107 ASP C C 13 179.079 0.033 . 1 . . . . 107 D C . 18396 1 332 . 1 1 107 107 ASP CA C 13 56.537 0.032 . 1 . . . . 107 D CA . 18396 1 333 . 1 1 107 107 ASP CB C 13 41.989 0.058 . 1 . . . . 107 D CB . 18396 1 334 . 1 1 107 107 ASP N N 15 119.934 0.074 . 1 . . . . 107 D N . 18396 1 335 . 1 1 108 108 ILE H H 1 7.369 0.042 . 1 . . . . 108 I HN . 18396 1 336 . 1 1 108 108 ILE C C 13 176.927 0.001 . 1 . . . . 108 I C . 18396 1 337 . 1 1 108 108 ILE CA C 13 65.223 0.027 . 1 . . . . 108 I CA . 18396 1 338 . 1 1 108 108 ILE CB C 13 37.209 0.085 . 1 . . . . 108 I CB . 18396 1 339 . 1 1 108 108 ILE N N 15 119.991 0.053 . 1 . . . . 108 I N . 18396 1 340 . 1 1 109 109 ARG H H 1 7.257 0.033 . 1 . . . . 109 R HN . 18396 1 341 . 1 1 109 109 ARG C C 13 177.901 0.029 . 1 . . . . 109 R C . 18396 1 342 . 1 1 109 109 ARG CA C 13 58.766 0.013 . 1 . . . . 109 R CA . 18396 1 343 . 1 1 109 109 ARG CB C 13 28.399 0.000 . 1 . . . . 109 R CB . 18396 1 344 . 1 1 109 109 ARG N N 15 120.974 0.091 . 1 . . . . 109 R N . 18396 1 345 . 1 1 110 110 ASP H H 1 7.873 0.018 . 1 . . . . 110 D HN . 18396 1 346 . 1 1 110 110 ASP CA C 13 57.212 0.000 . 1 . . . . 110 D CA . 18396 1 347 . 1 1 110 110 ASP CB C 13 39.304 0.000 . 1 . . . . 110 D CB . 18396 1 348 . 1 1 110 110 ASP N N 15 116.837 0.014 . 1 . . . . 110 D N . 18396 1 349 . 1 1 113 113 ILE C C 13 182.131 0.000 . 1 . . . . 113 I C . 18396 1 350 . 1 1 113 113 ILE CA C 13 63.015 0.000 . 1 . . . . 113 I CA . 18396 1 351 . 1 1 113 113 ILE CB C 13 37.646 0.000 . 1 . . . . 113 I CB . 18396 1 352 . 1 1 114 114 ASN H H 1 8.644 0.016 . 1 . . . . 114 N HN . 18396 1 353 . 1 1 114 114 ASN C C 13 175.976 0.013 . 1 . . . . 114 N C . 18396 1 354 . 1 1 114 114 ASN CA C 13 55.207 0.039 . 1 . . . . 114 N CA . 18396 1 355 . 1 1 114 114 ASN CB C 13 37.515 0.036 . 1 . . . . 114 N CB . 18396 1 356 . 1 1 114 114 ASN N N 15 120.083 0.041 . 1 . . . . 114 N N . 18396 1 357 . 1 1 115 115 ALA H H 1 7.519 0.026 . 1 . . . . 115 A HN . 18396 1 358 . 1 1 115 115 ALA C C 13 176.880 0.002 . 1 . . . . 115 A C . 18396 1 359 . 1 1 115 115 ALA CA C 13 51.513 0.110 . 1 . . . . 115 A CA . 18396 1 360 . 1 1 115 115 ALA CB C 13 17.952 0.090 . 1 . . . . 115 A CB . 18396 1 361 . 1 1 115 115 ALA N N 15 120.549 0.061 . 1 . . . . 115 A N . 18396 1 362 . 1 1 116 116 GLY H H 1 7.881 0.045 . 1 . . . . 116 G HN . 18396 1 363 . 1 1 116 116 GLY C C 13 173.730 0.003 . 1 . . . . 116 G C . 18396 1 364 . 1 1 116 116 GLY CA C 13 44.831 0.054 . 1 . . . . 116 G CA . 18396 1 365 . 1 1 116 116 GLY N N 15 105.727 0.052 . 1 . . . . 116 G N . 18396 1 366 . 1 1 117 117 ILE H H 1 8.215 0.033 . 1 . . . . 117 I HN . 18396 1 367 . 1 1 117 117 ILE C C 13 174.993 0.011 . 1 . . . . 117 I C . 18396 1 368 . 1 1 117 117 ILE CA C 13 60.710 0.030 . 1 . . . . 117 I CA . 18396 1 369 . 1 1 117 117 ILE CB C 13 36.534 0.014 . 1 . . . . 117 I CB . 18396 1 370 . 1 1 117 117 ILE N N 15 125.339 0.036 . 1 . . . . 117 I N . 18396 1 371 . 1 1 118 118 LYS H H 1 8.829 0.028 . 1 . . . . 118 K HN . 18396 1 372 . 1 1 118 118 LYS C C 13 179.077 0.013 . 1 . . . . 118 K C . 18396 1 373 . 1 1 118 118 LYS CA C 13 56.379 0.052 . 1 . . . . 118 K CA . 18396 1 374 . 1 1 118 118 LYS CB C 13 31.563 0.000 . 1 . . . . 118 K CB . 18396 1 375 . 1 1 118 118 LYS CG C 13 24.274 0.000 . 1 . . . . 118 K CG . 18396 1 376 . 1 1 118 118 LYS N N 15 125.590 0.108 . 1 . . . . 118 K N . 18396 1 377 . 1 1 119 119 GLY H H 1 9.522 0.030 . 1 . . . . 119 G HN . 18396 1 378 . 1 1 119 119 GLY C C 13 175.029 0.014 . 1 . . . . 119 G C . 18396 1 379 . 1 1 119 119 GLY CA C 13 47.823 0.055 . 1 . . . . 119 G CA . 18396 1 380 . 1 1 119 119 GLY N N 15 113.148 0.078 . 1 . . . . 119 G N . 18396 1 381 . 1 1 120 120 GLU H H 1 9.392 0.030 . 1 . . . . 120 E HN . 18396 1 382 . 1 1 120 120 GLU C C 13 179.978 0.000 . 1 . . . . 120 E C . 18396 1 383 . 1 1 120 120 GLU CA C 13 59.125 0.039 . 1 . . . . 120 E CA . 18396 1 384 . 1 1 120 120 GLU CB C 13 27.824 0.085 . 1 . . . . 120 E CB . 18396 1 385 . 1 1 120 120 GLU N N 15 117.139 0.045 . 1 . . . . 120 E N . 18396 1 386 . 1 1 121 121 GLU H H 1 7.129 0.035 . 1 . . . . 121 E HN . 18396 1 387 . 1 1 121 121 GLU CA C 13 58.230 0.137 . 1 . . . . 121 E CA . 18396 1 388 . 1 1 121 121 GLU CB C 13 28.761 0.075 . 1 . . . . 121 E CB . 18396 1 389 . 1 1 121 121 GLU N N 15 120.571 0.068 . 1 . . . . 121 E N . 18396 1 390 . 1 1 122 122 TYR H H 1 8.809 0.036 . 1 . . . . 122 Y HN . 18396 1 391 . 1 1 122 122 TYR C C 13 176.674 0.000 . 1 . . . . 122 Y C . 18396 1 392 . 1 1 122 122 TYR CA C 13 62.353 0.084 . 1 . . . . 122 Y CA . 18396 1 393 . 1 1 122 122 TYR CB C 13 37.337 0.225 . 1 . . . . 122 Y CB . 18396 1 394 . 1 1 122 122 TYR N N 15 121.767 0.150 . 1 . . . . 122 Y N . 18396 1 395 . 1 1 123 123 ASP H H 1 8.855 0.023 . 1 . . . . 123 D HN . 18396 1 396 . 1 1 123 123 ASP C C 13 178.543 0.123 . 1 . . . . 123 D C . 18396 1 397 . 1 1 123 123 ASP CA C 13 56.927 0.043 . 1 . . . . 123 D CA . 18396 1 398 . 1 1 123 123 ASP CB C 13 38.971 0.069 . 1 . . . . 123 D CB . 18396 1 399 . 1 1 123 123 ASP N N 15 118.969 0.072 . 1 . . . . 123 D N . 18396 1 400 . 1 1 124 124 ALA H H 1 7.680 0.026 . 1 . . . . 124 A HN . 18396 1 401 . 1 1 124 124 ALA C C 13 180.657 0.048 . 1 . . . . 124 A C . 18396 1 402 . 1 1 124 124 ALA CA C 13 54.215 0.045 . 1 . . . . 124 A CA . 18396 1 403 . 1 1 124 124 ALA CB C 13 17.136 0.089 . 1 . . . . 124 A CB . 18396 1 404 . 1 1 124 124 ALA N N 15 120.809 0.084 . 1 . . . . 124 A N . 18396 1 405 . 1 1 125 125 ALA H H 1 7.944 0.044 . 1 . . . . 125 A HN . 18396 1 406 . 1 1 125 125 ALA C C 13 180.899 0.040 . 1 . . . . 125 A C . 18396 1 407 . 1 1 125 125 ALA CA C 13 54.499 0.072 . 1 . . . . 125 A CA . 18396 1 408 . 1 1 125 125 ALA CB C 13 17.515 0.016 . 1 . . . . 125 A CB . 18396 1 409 . 1 1 125 125 ALA N N 15 119.680 0.054 . 1 . . . . 125 A N . 18396 1 410 . 1 1 126 126 TRP H H 1 9.525 0.044 . 1 . . . . 126 W HN . 18396 1 411 . 1 1 126 126 TRP C C 13 175.971 0.030 . 1 . . . . 126 W C . 18396 1 412 . 1 1 126 126 TRP CA C 13 61.008 0.038 . 1 . . . . 126 W CA . 18396 1 413 . 1 1 126 126 TRP CB C 13 27.721 0.000 . 1 . . . . 126 W CB . 18396 1 414 . 1 1 126 126 TRP N N 15 122.056 0.133 . 1 . . . . 126 W N . 18396 1 415 . 1 1 127 127 ASN H H 1 7.031 0.024 . 1 . . . . 127 N HN . 18396 1 416 . 1 1 127 127 ASN C C 13 174.492 0.007 . 1 . . . . 127 N C . 18396 1 417 . 1 1 127 127 ASN CA C 13 53.201 0.017 . 1 . . . . 127 N CA . 18396 1 418 . 1 1 127 127 ASN CB C 13 39.694 0.048 . 1 . . . . 127 N CB . 18396 1 419 . 1 1 127 127 ASN N N 15 110.524 0.020 . 1 . . . . 127 N N . 18396 1 420 . 1 1 128 128 SER H H 1 7.868 0.028 . 1 . . . . 128 S HN . 18396 1 421 . 1 1 128 128 SER C C 13 175.188 0.042 . 1 . . . . 128 S C . 18396 1 422 . 1 1 128 128 SER CA C 13 58.910 0.109 . 1 . . . . 128 S CA . 18396 1 423 . 1 1 128 128 SER CB C 13 65.059 0.055 . 1 . . . . 128 S CB . 18396 1 424 . 1 1 128 128 SER N N 15 116.265 0.078 . 1 . . . . 128 S N . 18396 1 425 . 1 1 129 129 PHE H H 1 9.507 0.027 . 1 . . . . 129 F HN . 18396 1 426 . 1 1 129 129 PHE C C 13 178.670 0.000 . 1 . . . . 129 F C . 18396 1 427 . 1 1 129 129 PHE CA C 13 61.623 0.042 . 1 . . . . 129 F CA . 18396 1 428 . 1 1 129 129 PHE CB C 13 38.141 0.000 . 1 . . . . 129 F CB . 18396 1 429 . 1 1 129 129 PHE N N 15 124.812 0.044 . 1 . . . . 129 F N . 18396 1 430 . 1 1 130 130 VAL H H 1 8.403 0.000 . 1 . . . . 130 V HN . 18396 1 431 . 1 1 130 130 VAL C C 13 178.347 0.000 . 1 . . . . 130 V C . 18396 1 432 . 1 1 130 130 VAL CA C 13 65.538 0.014 . 1 . . . . 130 V CA . 18396 1 433 . 1 1 130 130 VAL CB C 13 30.733 0.000 . 1 . . . . 130 V CB . 18396 1 434 . 1 1 130 130 VAL N N 15 119.100 0.000 . 1 . . . . 130 V N . 18396 1 435 . 1 1 131 131 VAL H H 1 7.358 0.059 . 1 . . . . 131 V HN . 18396 1 436 . 1 1 131 131 VAL C C 13 176.663 0.000 . 1 . . . . 131 V C . 18396 1 437 . 1 1 131 131 VAL CA C 13 66.529 0.023 . 1 . . . . 131 V CA . 18396 1 438 . 1 1 131 131 VAL CB C 13 30.457 0.000 . 1 . . . . 131 V CB . 18396 1 439 . 1 1 131 131 VAL N N 15 121.456 0.142 . 1 . . . . 131 V N . 18396 1 440 . 1 1 132 132 LYS H H 1 7.735 0.016 . 1 . . . . 132 K HN . 18396 1 441 . 1 1 132 132 LYS C C 13 180.290 0.000 . 1 . . . . 132 K C . 18396 1 442 . 1 1 132 132 LYS CA C 13 59.566 0.099 . 1 . . . . 132 K CA . 18396 1 443 . 1 1 132 132 LYS N N 15 120.824 0.000 . 1 . . . . 132 K N . 18396 1 444 . 1 1 133 133 SER H H 1 8.337 0.019 . 1 . . . . 133 S HN . 18396 1 445 . 1 1 133 133 SER C C 13 177.119 0.030 . 1 . . . . 133 S C . 18396 1 446 . 1 1 133 133 SER CA C 13 60.532 0.037 . 1 . . . . 133 S CA . 18396 1 447 . 1 1 133 133 SER CB C 13 61.748 0.020 . 1 . . . . 133 S CB . 18396 1 448 . 1 1 133 133 SER N N 15 115.261 0.062 . 1 . . . . 133 S N . 18396 1 449 . 1 1 134 134 LEU H H 1 8.599 0.147 . 1 . . . . 134 L HN . 18396 1 450 . 1 1 134 134 LEU C C 13 181.128 0.000 . 1 . . . . 134 L C . 18396 1 451 . 1 1 134 134 LEU CA C 13 57.108 0.000 . 1 . . . . 134 L CA . 18396 1 452 . 1 1 134 134 LEU CB C 13 42.680 0.000 . 1 . . . . 134 L CB . 18396 1 453 . 1 1 134 134 LEU N N 15 123.726 0.112 . 1 . . . . 134 L N . 18396 1 454 . 1 1 135 135 VAL C C 13 176.954 0.000 . 1 . . . . 135 V C . 18396 1 455 . 1 1 135 135 VAL CA C 13 68.403 0.000 . 1 . . . . 135 V CA . 18396 1 456 . 1 1 136 136 ALA H H 1 7.430 0.027 . 1 . . . . 136 A HN . 18396 1 457 . 1 1 136 136 ALA C C 13 180.731 0.015 . 1 . . . . 136 A C . 18396 1 458 . 1 1 136 136 ALA CA C 13 54.649 0.116 . 1 . . . . 136 A CA . 18396 1 459 . 1 1 136 136 ALA CB C 13 16.667 0.015 . 1 . . . . 136 A CB . 18396 1 460 . 1 1 136 136 ALA N N 15 120.874 0.014 . 1 . . . . 136 A N . 18396 1 461 . 1 1 137 137 GLN H H 1 8.763 0.173 . 1 . . . . 137 Q HN . 18396 1 462 . 1 1 137 137 GLN C C 13 179.254 0.000 . 1 . . . . 137 Q C . 18396 1 463 . 1 1 137 137 GLN CA C 13 58.698 0.007 . 1 . . . . 137 Q CA . 18396 1 464 . 1 1 137 137 GLN CB C 13 28.665 0.000 . 1 . . . . 137 Q CB . 18396 1 465 . 1 1 137 137 GLN N N 15 118.682 0.039 . 1 . . . . 137 Q N . 18396 1 466 . 1 1 138 138 GLN H H 1 7.844 0.013 . 1 . . . . 138 Q HN . 18396 1 467 . 1 1 138 138 GLN C C 13 179.490 0.339 . 1 . . . . 138 Q C . 18396 1 468 . 1 1 138 138 GLN CA C 13 59.461 0.108 . 1 . . . . 138 Q CA . 18396 1 469 . 1 1 138 138 GLN CB C 13 29.980 0.080 . 1 . . . . 138 Q CB . 18396 1 470 . 1 1 138 138 GLN N N 15 119.532 0.269 . 1 . . . . 138 Q N . 18396 1 471 . 1 1 139 139 GLN H H 1 8.185 0.033 . 1 . . . . 139 Q HN . 18396 1 472 . 1 1 139 139 GLN C C 13 179.562 0.028 . 1 . . . . 139 Q C . 18396 1 473 . 1 1 139 139 GLN CA C 13 59.352 0.024 . 1 . . . . 139 Q CA . 18396 1 474 . 1 1 139 139 GLN CB C 13 28.892 0.057 . 1 . . . . 139 Q CB . 18396 1 475 . 1 1 139 139 GLN N N 15 121.055 0.110 . 1 . . . . 139 Q N . 18396 1 476 . 1 1 140 140 LYS H H 1 8.749 0.031 . 1 . . . . 140 K HN . 18396 1 477 . 1 1 140 140 LYS C C 13 177.493 0.000 . 1 . . . . 140 K C . 18396 1 478 . 1 1 140 140 LYS CA C 13 58.293 0.000 . 1 . . . . 140 K CA . 18396 1 479 . 1 1 140 140 LYS CB C 13 27.780 0.000 . 1 . . . . 140 K CB . 18396 1 480 . 1 1 140 140 LYS N N 15 122.013 0.082 . 1 . . . . 140 K N . 18396 1 481 . 1 1 141 141 ALA H H 1 8.021 0.118 . 1 . . . . 141 A HN . 18396 1 482 . 1 1 141 141 ALA C C 13 180.197 0.702 . 1 . . . . 141 A C . 18396 1 483 . 1 1 141 141 ALA CA C 13 54.680 0.134 . 1 . . . . 141 A CA . 18396 1 484 . 1 1 141 141 ALA CB C 13 17.548 0.027 . 1 . . . . 141 A CB . 18396 1 485 . 1 1 141 141 ALA N N 15 119.463 0.204 . 1 . . . . 141 A N . 18396 1 486 . 1 1 142 142 ALA H H 1 7.288 0.039 . 1 . . . . 142 A HN . 18396 1 487 . 1 1 142 142 ALA C C 13 178.714 0.052 . 1 . . . . 142 A C . 18396 1 488 . 1 1 142 142 ALA CA C 13 54.200 0.384 . 1 . . . . 142 A CA . 18396 1 489 . 1 1 142 142 ALA CB C 13 16.976 0.059 . 1 . . . . 142 A CB . 18396 1 490 . 1 1 142 142 ALA N N 15 117.004 0.213 . 1 . . . . 142 A N . 18396 1 491 . 1 1 143 143 ALA H H 1 7.705 0.033 . 1 . . . . 143 A HN . 18396 1 492 . 1 1 143 143 ALA C C 13 182.418 0.008 . 1 . . . . 143 A C . 18396 1 493 . 1 1 143 143 ALA CA C 13 54.289 0.067 . 1 . . . . 143 A CA . 18396 1 494 . 1 1 143 143 ALA CB C 13 17.060 0.047 . 1 . . . . 143 A CB . 18396 1 495 . 1 1 143 143 ALA N N 15 120.779 0.050 . 1 . . . . 143 A N . 18396 1 496 . 1 1 144 144 ASP H H 1 9.226 0.025 . 1 . . . . 144 D HN . 18396 1 497 . 1 1 144 144 ASP C C 13 178.109 0.051 . 1 . . . . 144 D C . 18396 1 498 . 1 1 144 144 ASP CA C 13 56.940 0.024 . 1 . . . . 144 D CA . 18396 1 499 . 1 1 144 144 ASP CB C 13 39.618 0.039 . 1 . . . . 144 D CB . 18396 1 500 . 1 1 144 144 ASP N N 15 120.585 0.038 . 1 . . . . 144 D N . 18396 1 501 . 1 1 145 145 VAL H H 1 7.004 0.046 . 1 . . . . 145 V HN . 18396 1 502 . 1 1 145 145 VAL C C 13 173.988 0.002 . 1 . . . . 145 V C . 18396 1 503 . 1 1 145 145 VAL CA C 13 59.824 0.022 . 1 . . . . 145 V CA . 18396 1 504 . 1 1 145 145 VAL CB C 13 29.611 0.000 . 1 . . . . 145 V CB . 18396 1 505 . 1 1 145 145 VAL N N 15 108.528 0.111 . 1 . . . . 145 V N . 18396 1 506 . 1 1 146 146 GLN H H 1 7.737 0.087 . 1 . . . . 146 Q HN . 18396 1 507 . 1 1 146 146 GLN C C 13 175.220 0.148 . 1 . . . . 146 Q C . 18396 1 508 . 1 1 146 146 GLN CA C 13 55.700 0.114 . 1 . . . . 146 Q CA . 18396 1 509 . 1 1 146 146 GLN CB C 13 25.161 0.184 . 1 . . . . 146 Q CB . 18396 1 510 . 1 1 146 146 GLN N N 15 118.058 0.280 . 1 . . . . 146 Q N . 18396 1 511 . 1 1 147 147 LEU H H 1 7.684 0.050 . 1 . . . . 147 L HN . 18396 1 512 . 1 1 147 147 LEU C C 13 178.389 0.036 . 1 . . . . 147 L C . 18396 1 513 . 1 1 147 147 LEU CA C 13 55.767 0.002 . 1 . . . . 147 L CA . 18396 1 514 . 1 1 147 147 LEU CB C 13 41.913 0.000 . 1 . . . . 147 L CB . 18396 1 515 . 1 1 147 147 LEU N N 15 117.698 0.166 . 1 . . . . 147 L N . 18396 1 516 . 1 1 148 148 ARG H H 1 9.249 0.161 . 1 . . . . 148 R HN . 18396 1 517 . 1 1 148 148 ARG C C 13 175.621 0.057 . 1 . . . . 148 R C . 18396 1 518 . 1 1 148 148 ARG CA C 13 54.619 0.067 . 1 . . . . 148 R CA . 18396 1 519 . 1 1 148 148 ARG CB C 13 31.811 0.000 . 1 . . . . 148 R CB . 18396 1 520 . 1 1 148 148 ARG N N 15 123.299 0.073 . 1 . . . . 148 R N . 18396 1 521 . 1 1 149 149 GLY H H 1 7.079 0.019 . 1 . . . . 149 G HN . 18396 1 522 . 1 1 149 149 GLY C C 13 170.959 0.011 . 1 . . . . 149 G C . 18396 1 523 . 1 1 149 149 GLY CA C 13 44.823 0.050 . 1 . . . . 149 G CA . 18396 1 524 . 1 1 149 149 GLY N N 15 105.593 0.144 . 1 . . . . 149 G N . 18396 1 525 . 1 1 150 150 VAL H H 1 8.545 0.026 . 1 . . . . 150 V HN . 18396 1 526 . 1 1 150 150 VAL C C 13 172.829 0.000 . 1 . . . . 150 V C . 18396 1 527 . 1 1 150 150 VAL CA C 13 57.514 0.020 . 1 . . . . 150 V CA . 18396 1 528 . 1 1 150 150 VAL CB C 13 34.037 0.000 . 1 . . . . 150 V CB . 18396 1 529 . 1 1 150 150 VAL N N 15 111.190 0.082 . 1 . . . . 150 V N . 18396 1 530 . 1 1 151 151 PRO C C 13 175.921 0.000 . 1 . . . . 151 P C . 18396 1 531 . 1 1 151 151 PRO CA C 13 61.996 0.000 . 1 . . . . 151 P CA . 18396 1 532 . 1 1 151 151 PRO CB C 13 35.613 0.000 . 1 . . . . 151 P CB . 18396 1 533 . 1 1 152 152 ALA H H 1 8.234 0.029 . 1 . . . . 152 A HN . 18396 1 534 . 1 1 152 152 ALA C C 13 174.525 0.010 . 1 . . . . 152 A C . 18396 1 535 . 1 1 152 152 ALA CA C 13 51.595 0.046 . 1 . . . . 152 A CA . 18396 1 536 . 1 1 152 152 ALA CB C 13 24.630 0.056 . 1 . . . . 152 A CB . 18396 1 537 . 1 1 152 152 ALA N N 15 122.625 0.076 . 1 . . . . 152 A N . 18396 1 538 . 1 1 153 153 MET H H 1 8.692 0.030 . 1 . . . . 153 M HN . 18396 1 539 . 1 1 153 153 MET C C 13 173.060 0.013 . 1 . . . . 153 M C . 18396 1 540 . 1 1 153 153 MET CA C 13 54.795 0.128 . 1 . . . . 153 M CA . 18396 1 541 . 1 1 153 153 MET CB C 13 35.819 0.000 . 1 . . . . 153 M CB . 18396 1 542 . 1 1 153 153 MET CG C 13 31.098 0.000 . 1 . . . . 153 M CG . 18396 1 543 . 1 1 153 153 MET N N 15 121.071 0.038 . 1 . . . . 153 M N . 18396 1 544 . 1 1 154 154 PHE H H 1 9.740 0.049 . 1 . . . . 154 F HN . 18396 1 545 . 1 1 154 154 PHE C C 13 176.188 0.032 . 1 . . . . 154 F C . 18396 1 546 . 1 1 154 154 PHE CA C 13 55.602 0.039 . 1 . . . . 154 F CA . 18396 1 547 . 1 1 154 154 PHE CB C 13 42.840 0.000 . 1 . . . . 154 F CB . 18396 1 548 . 1 1 154 154 PHE N N 15 124.268 0.447 . 1 . . . . 154 F N . 18396 1 549 . 1 1 155 155 VAL H H 1 9.528 0.038 . 1 . . . . 155 V HN . 18396 1 550 . 1 1 155 155 VAL C C 13 175.987 0.127 . 1 . . . . 155 V C . 18396 1 551 . 1 1 155 155 VAL CA C 13 60.279 0.127 . 1 . . . . 155 V CA . 18396 1 552 . 1 1 155 155 VAL N N 15 122.675 0.140 . 1 . . . . 155 V N . 18396 1 553 . 1 1 156 156 ASN H H 1 10.218 0.027 . 1 . . . . 156 N HN . 18396 1 554 . 1 1 156 156 ASN C C 13 173.992 0.085 . 1 . . . . 156 N C . 18396 1 555 . 1 1 156 156 ASN CA C 13 54.369 0.065 . 1 . . . . 156 N CA . 18396 1 556 . 1 1 156 156 ASN CB C 13 36.859 0.078 . 1 . . . . 156 N CB . 18396 1 557 . 1 1 156 156 ASN N N 15 126.764 0.076 . 1 . . . . 156 N N . 18396 1 558 . 1 1 157 157 GLY H H 1 9.457 0.027 . 1 . . . . 157 G HN . 18396 1 559 . 1 1 157 157 GLY C C 13 172.525 0.010 . 1 . . . . 157 G C . 18396 1 560 . 1 1 157 157 GLY CA C 13 46.065 0.029 . 1 . . . . 157 G CA . 18396 1 561 . 1 1 157 157 GLY N N 15 105.515 0.058 . 1 . . . . 157 G N . 18396 1 562 . 1 1 158 158 LYS H H 1 8.019 0.023 . 1 . . . . 158 K HN . 18396 1 563 . 1 1 158 158 LYS C C 13 175.226 0.138 . 1 . . . . 158 K C . 18396 1 564 . 1 1 158 158 LYS CA C 13 56.695 0.062 . 1 . . . . 158 K CA . 18396 1 565 . 1 1 158 158 LYS CB C 13 36.380 0.070 . 1 . . . . 158 K CB . 18396 1 566 . 1 1 158 158 LYS N N 15 114.525 0.085 . 1 . . . . 158 K N . 18396 1 567 . 1 1 159 159 TYR H H 1 7.810 0.040 . 1 . . . . 159 Y HN . 18396 1 568 . 1 1 159 159 TYR C C 13 174.120 0.045 . 1 . . . . 159 Y C . 18396 1 569 . 1 1 159 159 TYR CA C 13 55.098 0.083 . 1 . . . . 159 Y CA . 18396 1 570 . 1 1 159 159 TYR CB C 13 42.775 0.026 . 1 . . . . 159 Y CB . 18396 1 571 . 1 1 159 159 TYR N N 15 117.537 0.111 . 1 . . . . 159 Y N . 18396 1 572 . 1 1 160 160 GLN H H 1 9.613 0.056 . 1 . . . . 160 Q HN . 18396 1 573 . 1 1 160 160 GLN HE21 H 1 6.082 0.014 . 1 . . . . 160 Q HE21 . 18396 1 574 . 1 1 160 160 GLN C C 13 175.580 0.000 . 1 . . . . 160 Q C . 18396 1 575 . 1 1 160 160 GLN CA C 13 53.005 0.059 . 1 . . . . 160 Q CA . 18396 1 576 . 1 1 160 160 GLN CB C 13 29.875 0.021 . 1 . . . . 160 Q CB . 18396 1 577 . 1 1 160 160 GLN CG C 13 31.773 0.050 . 1 . . . . 160 Q CG . 18396 1 578 . 1 1 160 160 GLN N N 15 124.737 0.156 . 1 . . . . 160 Q N . 18396 1 579 . 1 1 161 161 LEU H H 1 8.448 0.029 . 1 . . . . 161 L HN . 18396 1 580 . 1 1 161 161 LEU C C 13 177.475 0.009 . 1 . . . . 161 L C . 18396 1 581 . 1 1 161 161 LEU CA C 13 53.982 0.052 . 1 . . . . 161 L CA . 18396 1 582 . 1 1 161 161 LEU CB C 13 39.443 0.056 . 1 . . . . 161 L CB . 18396 1 583 . 1 1 161 161 LEU N N 15 130.494 0.056 . 1 . . . . 161 L N . 18396 1 584 . 1 1 162 162 ASN H H 1 8.484 0.018 . 1 . . . . 162 N HN . 18396 1 585 . 1 1 162 162 ASN C C 13 172.132 0.000 . 1 . . . . 162 N C . 18396 1 586 . 1 1 162 162 ASN CA C 13 49.699 0.000 . 1 . . . . 162 N CA . 18396 1 587 . 1 1 162 162 ASN CB C 13 37.803 0.000 . 1 . . . . 162 N CB . 18396 1 588 . 1 1 162 162 ASN N N 15 118.370 0.022 . 1 . . . . 162 N N . 18396 1 589 . 1 1 163 163 PRO C C 13 177.380 0.000 . 1 . . . . 163 P C . 18396 1 590 . 1 1 164 164 GLN H H 1 8.317 0.046 . 1 . . . . 164 Q HN . 18396 1 591 . 1 1 164 164 GLN C C 13 177.031 0.003 . 1 . . . . 164 Q C . 18396 1 592 . 1 1 164 164 GLN CA C 13 57.481 0.095 . 1 . . . . 164 Q CA . 18396 1 593 . 1 1 164 164 GLN CB C 13 27.178 0.000 . 1 . . . . 164 Q CB . 18396 1 594 . 1 1 164 164 GLN N N 15 114.830 0.161 . 1 . . . . 164 Q N . 18396 1 595 . 1 1 165 165 GLY H H 1 8.053 0.022 . 1 . . . . 165 G HN . 18396 1 596 . 1 1 165 165 GLY C C 13 173.816 0.011 . 1 . . . . 165 G C . 18396 1 597 . 1 1 165 165 GLY CA C 13 44.201 0.024 . 1 . . . . 165 G CA . 18396 1 598 . 1 1 165 165 GLY N N 15 107.135 0.052 . 1 . . . . 165 G N . 18396 1 599 . 1 1 166 166 MET H H 1 7.438 0.018 . 1 . . . . 166 M HN . 18396 1 600 . 1 1 166 166 MET C C 13 174.043 0.019 . 1 . . . . 166 M C . 18396 1 601 . 1 1 166 166 MET CA C 13 54.364 0.031 . 1 . . . . 166 M CA . 18396 1 602 . 1 1 166 166 MET CB C 13 33.088 0.000 . 1 . . . . 166 M CB . 18396 1 603 . 1 1 166 166 MET N N 15 119.567 0.047 . 1 . . . . 166 M N . 18396 1 604 . 1 1 167 167 ASP H H 1 8.741 0.051 . 1 . . . . 167 D HN . 18396 1 605 . 1 1 167 167 ASP C C 13 176.030 0.000 . 1 . . . . 167 D C . 18396 1 606 . 1 1 167 167 ASP CA C 13 53.841 0.101 . 1 . . . . 167 D CA . 18396 1 607 . 1 1 167 167 ASP CB C 13 40.046 0.000 . 1 . . . . 167 D CB . 18396 1 608 . 1 1 167 167 ASP N N 15 120.578 0.093 . 1 . . . . 167 D N . 18396 1 609 . 1 1 168 168 THR H H 1 7.959 0.061 . 1 . . . . 168 T HN . 18396 1 610 . 1 1 168 168 THR C C 13 175.359 0.000 . 1 . . . . 168 T C . 18396 1 611 . 1 1 168 168 THR CA C 13 60.141 0.071 . 1 . . . . 168 T CA . 18396 1 612 . 1 1 168 168 THR CB C 13 67.796 0.000 . 1 . . . . 168 T CB . 18396 1 613 . 1 1 168 168 THR CG2 C 13 20.982 0.000 . 1 . . . . 168 T CG2 . 18396 1 614 . 1 1 168 168 THR N N 15 112.272 0.086 . 1 . . . . 168 T N . 18396 1 615 . 1 1 169 169 SER H H 1 8.760 0.020 . 1 . . . . 169 S HN . 18396 1 616 . 1 1 169 169 SER CA C 13 60.324 0.000 . 1 . . . . 169 S CA . 18396 1 617 . 1 1 169 169 SER CB C 13 62.815 0.000 . 1 . . . . 169 S CB . 18396 1 618 . 1 1 169 169 SER N N 15 117.951 0.031 . 1 . . . . 169 S N . 18396 1 619 . 1 1 170 170 ASN H H 1 7.441 0.070 . 1 . . . . 170 N HN . 18396 1 620 . 1 1 170 170 ASN C C 13 175.292 0.015 . 1 . . . . 170 N C . 18396 1 621 . 1 1 170 170 ASN CA C 13 52.231 0.045 . 1 . . . . 170 N CA . 18396 1 622 . 1 1 170 170 ASN CB C 13 39.119 0.000 . 1 . . . . 170 N CB . 18396 1 623 . 1 1 170 170 ASN N N 15 117.535 0.018 . 1 . . . . 170 N N . 18396 1 624 . 1 1 171 171 MET H H 1 9.387 0.014 . 1 . . . . 171 M HN . 18396 1 625 . 1 1 171 171 MET C C 13 177.560 0.064 . 1 . . . . 171 M C . 18396 1 626 . 1 1 171 171 MET CA C 13 57.186 0.045 . 1 . . . . 171 M CA . 18396 1 627 . 1 1 171 171 MET N N 15 123.345 0.131 . 1 . . . . 171 M N . 18396 1 628 . 1 1 172 172 ASP H H 1 8.272 0.033 . 1 . . . . 172 D HN . 18396 1 629 . 1 1 172 172 ASP C C 13 178.999 0.000 . 1 . . . . 172 D C . 18396 1 630 . 1 1 172 172 ASP CA C 13 57.195 0.000 . 1 . . . . 172 D CA . 18396 1 631 . 1 1 172 172 ASP CB C 13 39.290 0.000 . 1 . . . . 172 D CB . 18396 1 632 . 1 1 172 172 ASP N N 15 119.965 0.026 . 1 . . . . 172 D N . 18396 1 633 . 1 1 173 173 VAL H H 1 7.412 0.000 . 1 . . . . 173 V HN . 18396 1 634 . 1 1 173 173 VAL C C 13 177.714 0.000 . 1 . . . . 173 V C . 18396 1 635 . 1 1 173 173 VAL CA C 13 65.291 0.056 . 1 . . . . 173 V CA . 18396 1 636 . 1 1 173 173 VAL N N 15 120.035 0.000 . 1 . . . . 173 V N . 18396 1 637 . 1 1 174 174 PHE H H 1 8.452 0.039 . 1 . . . . 174 F HN . 18396 1 638 . 1 1 174 174 PHE C C 13 176.267 0.009 . 1 . . . . 174 F C . 18396 1 639 . 1 1 174 174 PHE CA C 13 61.297 0.048 . 1 . . . . 174 F CA . 18396 1 640 . 1 1 174 174 PHE CB C 13 38.365 0.000 . 1 . . . . 174 F CB . 18396 1 641 . 1 1 174 174 PHE N N 15 121.394 0.101 . 1 . . . . 174 F N . 18396 1 642 . 1 1 175 175 VAL H H 1 8.119 0.013 . 1 . . . . 175 V HN . 18396 1 643 . 1 1 175 175 VAL C C 13 177.629 0.074 . 1 . . . . 175 V C . 18396 1 644 . 1 1 175 175 VAL CA C 13 66.361 0.011 . 1 . . . . 175 V CA . 18396 1 645 . 1 1 175 175 VAL CB C 13 30.797 0.000 . 1 . . . . 175 V CB . 18396 1 646 . 1 1 175 175 VAL N N 15 116.968 0.061 . 1 . . . . 175 V N . 18396 1 647 . 1 1 176 176 GLN H H 1 7.333 0.031 . 1 . . . . 176 Q HN . 18396 1 648 . 1 1 176 176 GLN C C 13 177.799 0.015 . 1 . . . . 176 Q C . 18396 1 649 . 1 1 176 176 GLN CA C 13 57.949 0.089 . 1 . . . . 176 Q CA . 18396 1 650 . 1 1 176 176 GLN CB C 13 27.048 0.040 . 1 . . . . 176 Q CB . 18396 1 651 . 1 1 176 176 GLN N N 15 116.424 0.057 . 1 . . . . 176 Q N . 18396 1 652 . 1 1 177 177 GLN H H 1 8.780 0.032 . 1 . . . . 177 Q HN . 18396 1 653 . 1 1 177 177 GLN C C 13 179.856 0.016 . 1 . . . . 177 Q C . 18396 1 654 . 1 1 177 177 GLN CA C 13 58.806 0.087 . 1 . . . . 177 Q CA . 18396 1 655 . 1 1 177 177 GLN CB C 13 27.054 0.000 . 1 . . . . 177 Q CB . 18396 1 656 . 1 1 177 177 GLN N N 15 119.321 0.112 . 1 . . . . 177 Q N . 18396 1 657 . 1 1 178 178 TYR H H 1 9.118 0.052 . 1 . . . . 178 Y HN . 18396 1 658 . 1 1 178 178 TYR C C 13 178.098 0.000 . 1 . . . . 178 Y C . 18396 1 659 . 1 1 178 178 TYR CA C 13 61.307 0.025 . 1 . . . . 178 Y CA . 18396 1 660 . 1 1 178 178 TYR CB C 13 37.374 0.080 . 1 . . . . 178 Y CB . 18396 1 661 . 1 1 178 178 TYR N N 15 126.560 0.085 . 1 . . . . 178 Y N . 18396 1 662 . 1 1 179 179 ALA H H 1 8.345 0.066 . 1 . . . . 179 A HN . 18396 1 663 . 1 1 179 179 ALA C C 13 179.543 0.000 . 1 . . . . 179 A C . 18396 1 664 . 1 1 179 179 ALA CA C 13 55.181 0.225 . 1 . . . . 179 A CA . 18396 1 665 . 1 1 179 179 ALA CB C 13 17.524 0.010 . 1 . . . . 179 A CB . 18396 1 666 . 1 1 179 179 ALA N N 15 119.561 0.205 . 1 . . . . 179 A N . 18396 1 667 . 1 1 180 180 ASP H H 1 9.040 0.036 . 1 . . . . 180 D HN . 18396 1 668 . 1 1 180 180 ASP C C 13 179.470 0.000 . 1 . . . . 180 D C . 18396 1 669 . 1 1 180 180 ASP CA C 13 57.072 0.109 . 1 . . . . 180 D CA . 18396 1 670 . 1 1 180 180 ASP CB C 13 39.160 0.093 . 1 . . . . 180 D CB . 18396 1 671 . 1 1 180 180 ASP N N 15 118.498 0.076 . 1 . . . . 180 D N . 18396 1 672 . 1 1 181 181 THR H H 1 8.359 0.031 . 1 . . . . 181 T HN . 18396 1 673 . 1 1 181 181 THR C C 13 176.103 0.061 . 1 . . . . 181 T C . 18396 1 674 . 1 1 181 181 THR CA C 13 66.942 0.012 . 1 . . . . 181 T CA . 18396 1 675 . 1 1 181 181 THR CG2 C 13 20.571 0.000 . 1 . . . . 181 T CG2 . 18396 1 676 . 1 1 181 181 THR N N 15 120.239 0.107 . 1 . . . . 181 T N . 18396 1 677 . 1 1 182 182 VAL H H 1 7.821 0.036 . 1 . . . . 182 V HN . 18396 1 678 . 1 1 182 182 VAL C C 13 177.661 0.047 . 1 . . . . 182 V C . 18396 1 679 . 1 1 182 182 VAL CA C 13 67.202 0.034 . 1 . . . . 182 V CA . 18396 1 680 . 1 1 182 182 VAL CB C 13 29.881 0.124 . 1 . . . . 182 V CB . 18396 1 681 . 1 1 182 182 VAL N N 15 121.224 0.031 . 1 . . . . 182 V N . 18396 1 682 . 1 1 183 183 LYS H H 1 7.857 0.067 . 1 . . . . 183 K HN . 18396 1 683 . 1 1 183 183 LYS CA C 13 59.686 0.231 . 1 . . . . 183 K CA . 18396 1 684 . 1 1 183 183 LYS CB C 13 31.097 0.000 . 1 . . . . 183 K CB . 18396 1 685 . 1 1 183 183 LYS N N 15 120.246 0.165 . 1 . . . . 183 K N . 18396 1 686 . 1 1 184 184 TYR H H 1 7.945 0.021 . 1 . . . . 184 Y HN . 18396 1 687 . 1 1 184 184 TYR C C 13 177.864 0.000 . 1 . . . . 184 Y C . 18396 1 688 . 1 1 184 184 TYR CA C 13 60.048 0.006 . 1 . . . . 184 Y CA . 18396 1 689 . 1 1 184 184 TYR CB C 13 37.043 0.028 . 1 . . . . 184 Y CB . 18396 1 690 . 1 1 184 184 TYR N N 15 119.886 0.111 . 1 . . . . 184 Y N . 18396 1 691 . 1 1 185 185 LEU H H 1 8.252 0.026 . 1 . . . . 185 L HN . 18396 1 692 . 1 1 185 185 LEU C C 13 179.312 0.029 . 1 . . . . 185 L C . 18396 1 693 . 1 1 185 185 LEU CA C 13 56.066 0.028 . 1 . . . . 185 L CA . 18396 1 694 . 1 1 185 185 LEU CB C 13 41.050 0.024 . 1 . . . . 185 L CB . 18396 1 695 . 1 1 185 185 LEU N N 15 117.968 0.061 . 1 . . . . 185 L N . 18396 1 696 . 1 1 186 186 SER H H 1 8.631 0.032 . 1 . . . . 186 S HN . 18396 1 697 . 1 1 186 186 SER C C 13 175.462 0.040 . 1 . . . . 186 S C . 18396 1 698 . 1 1 186 186 SER CA C 13 61.365 0.070 . 1 . . . . 186 S CA . 18396 1 699 . 1 1 186 186 SER CB C 13 61.683 0.005 . 1 . . . . 186 S CB . 18396 1 700 . 1 1 186 186 SER N N 15 114.857 0.062 . 1 . . . . 186 S N . 18396 1 701 . 1 1 187 187 GLU H H 1 7.038 0.071 . 1 . . . . 187 E HN . 18396 1 702 . 1 1 187 187 GLU C C 13 175.783 0.000 . 1 . . . . 187 E C . 18396 1 703 . 1 1 187 187 GLU CA C 13 55.508 0.000 . 1 . . . . 187 E CA . 18396 1 704 . 1 1 187 187 GLU CB C 13 29.346 0.000 . 1 . . . . 187 E CB . 18396 1 705 . 1 1 187 187 GLU N N 15 119.126 0.076 . 1 . . . . 187 E N . 18396 1 stop_ save_