data_17710 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17710 _Entry.Title ; Membrane protein complex DsbB-DsbA structure by joint calculations with solid-state NMR and X-ray experimental data ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-15 _Entry.Accession_date 2011-06-15 _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 Ming Tang . . . 17710 2 Lindsay Sperling . J. . 17710 3 Deborah Berthold . A. . 17710 4 Charles Schwieters . D. . 17710 5 Anna Nesbitt . E. . 17710 6 Andrew Nieuwkoop . J. . 17710 7 Robert Gennis . B. . 17710 8 Chad Rienstra . M. . 17710 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' . 17710 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DsbB-DsbA . 17710 'Joint calculations' . 17710 'Solid-state NMR' . 17710 'X-ray reflections' . 17710 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17710 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 1228 17710 '15N chemical shifts' 288 17710 '1H chemical shifts' 67 17710 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 . . 2012-02-17 2011-06-15 update BMRB 'update entry citation' 17710 1 . . 2011-10-12 2011-06-15 original author 'original release' 17710 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' 17710 BMRB 16327 'Chemical shift assignments for DsbA' 17710 PDB 2hi7 . 17710 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17710 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21938394 _Citation.Full_citation . _Citation.Title 'High-resolution membrane protein structure by joint calculations with solid-state NMR and X-ray experimental data.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 51 _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 227 _Citation.Page_last 233 _Citation.Year 2011 _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 Ming Tang . . . 17710 1 2 Lindsay Sperling . J. . 17710 1 3 Deborah Berthold . A. . 17710 1 4 Charles Schwieters . D. . 17710 1 5 Anna Nesbitt . E. . 17710 1 6 Andrew Nieuwkoop . J. . 17710 1 7 Robert Gennis . B. . 17710 1 8 Chad Rienstra . M. . 17710 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17710 _Assembly.ID 1 _Assembly.Name 'DsbA and DsbB' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 DsbA 1 $DsbA A . yes native no no . . . 17710 1 2 DsbB 2 $DsbB B . yes native no no . . . 17710 1 3 'ZINC ION' 3 $ZN C . no native no no . . . 17710 1 4 UBIQUINONE-1 4 $UQ8 D . yes native no no . . . 17710 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 DsbA 1 CYS 30 30 SG . 1 DsbA 1 CYS 33 33 SG . . . . . . . . . . 17710 1 2 disulfide single . 2 DsbB 2 CYS 104 104 SG . 2 DsbB 2 CYS 130 130 SG . . . . . . . . . . 17710 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DsbA _Entity.Sf_category entity _Entity.Sf_framecode DsbA _Entity.Entry_ID 17710 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DsbA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQEK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEK ; _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 188 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation C33A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20993.951 _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 . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 2 no BMRB 18396 . oxidized_DsbA . . . . . 100.00 189 99.47 100.00 3.18e-135 . . . . 17710 1 3 no BMRB 18543 . DsbA(C33S) . . . . . 100.00 189 99.47 99.47 9.59e-135 . . . . 17710 1 4 no BMRB 18544 . DsbA(C33S) . . . . . 100.00 189 99.47 99.47 9.59e-135 . . . . 17710 1 5 no PDB 1A23 . "Solution Nmr Structure Of Reduced Dsba From Escherichia Coli, Minimized Average Structure" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 6 no PDB 1A24 . "Solution Nmr Structure Of Reduced Dsba From Escherichia Coli, Family Of 20 Structures" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 7 no PDB 1A2J . "Oxidized Dsba Crystal Form Ii" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 8 no PDB 1A2L . "Reduced Dsba At 2.7 Angstroms Resolution" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 9 no PDB 1A2M . "Oxidized Dsba At 2.7 Angstroms Resolution, Crystal Form Iii" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 10 no PDB 1AC1 . "Dsba Mutant H32l" . . . . . 100.00 189 99.47 99.47 3.09e-134 . . . . 17710 1 11 no PDB 1ACV . "Dsba Mutant H32s" . . . . . 100.00 189 99.47 99.47 1.19e-134 . . . . 17710 1 12 no PDB 1BQ7 . "Dsba Mutant P151a, Role Of The Cis-Proline In The Active Site Of Dsba" . . . . . 100.00 189 99.47 99.47 1.00e-134 . . . . 17710 1 13 no PDB 1DSB . "Crystal Structure Of The Dsba Protein Required For Disulphide Bond Formation In Vivo" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 14 no PDB 1FVJ . "The 2.06 Angstrom Structure Of The H32y Mutant Of The Disulfide Bond Formation Protein (Dsba)" . . . . . 100.00 189 99.47 100.00 8.41e-135 . . . . 17710 1 15 no PDB 1FVK . "The 1.7 Angstrom Structure Of Wild Type Disulfide Bond Formation Protein (Dsba)" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 16 no PDB 1TI1 . "Crystal Structure Of A Mutant Dsba" . . . . . 100.00 189 99.47 99.47 1.19e-134 . . . . 17710 1 17 no PDB 1U3A . "Mutant Dsba" . . . . . 100.00 189 99.47 99.47 1.19e-134 . . . . 17710 1 18 no PDB 2B3S . "Structure Of The Dsba Mutant (P31g-C33a)" . . . . . 100.00 189 98.94 98.94 3.39e-133 . . . . 17710 1 19 no PDB 2B6M . "Structure Of The Dsba Mutant (P31a-C33a)" . . . . . 100.00 189 98.94 98.94 1.27e-133 . . . . 17710 1 20 no PDB 2HI7 . "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" . . . . . 100.00 189 99.47 99.47 1.19e-134 . . . . 17710 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 99.47 99.47 1.19e-134 . . . . 17710 1 22 no PDB 2ZUP . "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" . . . . . 100.00 189 99.47 99.47 1.19e-134 . . . . 17710 1 23 no PDB 3DKS . "Dsba Substrate Complex" . . . . . 100.00 189 99.47 100.00 3.43e-135 . . . . 17710 1 24 no PDB 3E9J . "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" . . . . . 100.00 189 99.47 99.47 1.19e-134 . . . . 17710 1 25 no PDB 4TKY . "The Complex Structure Of E. Coli Dsba Bound To A Peptide At The Dsba/dsbb Interface" . . . . . 100.00 191 99.47 99.47 8.00e-135 . . . . 17710 1 26 no PDB 4WET . "Crystal Structure Of E.coli Dsba In Complex With Compound 16" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 27 no PDB 4WEY . "Crystal Structure Of E.coli Dsba In Complex With Compound 17" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 28 no PDB 4WF4 . "Crystal Structure Of E.coli Dsba Co-crystallised In Complex With Compound 4" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 29 no PDB 4WF5 . "Crystal Structure Of E.coli Dsba Soaked With Compound 4" . . . . . 100.00 189 100.00 100.00 1.05e-135 . . . . 17710 1 30 no DBJ BAB38206 . "protein disulfide isomerase I [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 31 no DBJ BAE77448 . "periplasmic protein disulfide isomerase I [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 32 no DBJ BAG79665 . "protein disulfide isomerase I [Escherichia coli SE11]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 33 no DBJ BAI27892 . "periplasmic protein disulfide isomerase I [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 34 no DBJ BAI33015 . "periplasmic protein disulfide isomerase I [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 35 no EMBL CAA44868 . "PpfA protein [Escherichia coli K-12]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 36 no EMBL CAA56736 . "dsbA [Escherichia coli K-12]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 37 no EMBL CAA90910 . "DsbA protein [Escherichia coli]" . . . . . 100.00 208 99.47 100.00 1.58e-135 . . . . 17710 1 38 no EMBL CAP78318 . "Thiol:disulfide interchange protein dsbA [Escherichia coli LF82]" . . . . . 100.00 208 99.47 100.00 1.58e-135 . . . . 17710 1 39 no EMBL CAQ34212 . "protein disulfide oxidoreductase [Escherichia coli BL21(DE3)]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 40 no GB AAA23715 . "putative [Escherichia coli]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 41 no GB AAB02995 . "dsbA [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 42 no GB AAC43519 . "thiol:disulfide interchange protein DsbA mutant PH31/32PP [Escherichia coli]" . . . . . 100.00 208 99.47 99.47 2.11e-134 . . . . 17710 1 43 no GB AAC43520 . "thiol:disulfide interchange protein DsbA mutant PH31/32TR [Escherichia coli]" . . . . . 100.00 208 98.94 98.94 7.33e-134 . . . . 17710 1 44 no GB AAC43521 . "thiol:disulfide interchange protein DsbA mutant PH31/32LQ [Escherichia coli]" . . . . . 100.00 208 98.94 98.94 2.16e-133 . . . . 17710 1 45 no REF NP_312810 . "protein disulfide isomerase I [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 46 no REF NP_418297 . "periplasmic protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 47 no REF NP_709659 . "periplasmic protein disulfide isomerase I [Shigella flexneri 2a str. 301]" . . . . . 100.00 208 99.47 100.00 2.34e-135 . . . . 17710 1 48 no REF WP_000725331 . "thiol-disulfide isomerase [Shigella boydii]" . . . . . 100.00 208 98.94 99.47 9.38e-135 . . . . 17710 1 49 no REF WP_000725332 . "thiol:disulfide interchange protein DsbA [Escherichia coli]" . . . . . 100.00 208 99.47 100.00 5.65e-136 . . . . 17710 1 50 no SP P0A4L5 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 99.47 100.00 1.58e-135 . . . . 17710 1 51 no SP P0A4L6 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 99.47 100.00 1.58e-135 . . . . 17710 1 52 no SP P0AEG4 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 53 no SP P0AEG5 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 100.00 100.00 4.79e-136 . . . . 17710 1 54 no SP P52235 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 208 99.47 100.00 2.34e-135 . . . . 17710 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 . 17710 1 2 . GLN . 17710 1 3 . TYR . 17710 1 4 . GLU . 17710 1 5 . ASP . 17710 1 6 . GLY . 17710 1 7 . LYS . 17710 1 8 . GLN . 17710 1 9 . TYR . 17710 1 10 . THR . 17710 1 11 . THR . 17710 1 12 . LEU . 17710 1 13 . GLU . 17710 1 14 . LYS . 17710 1 15 . PRO . 17710 1 16 . VAL . 17710 1 17 . ALA . 17710 1 18 . GLY . 17710 1 19 . ALA . 17710 1 20 . PRO . 17710 1 21 . GLN . 17710 1 22 . VAL . 17710 1 23 . LEU . 17710 1 24 . GLU . 17710 1 25 . PHE . 17710 1 26 . PHE . 17710 1 27 . SER . 17710 1 28 . PHE . 17710 1 29 . PHE . 17710 1 30 . CYS . 17710 1 31 . PRO . 17710 1 32 . HIS . 17710 1 33 . CYS . 17710 1 34 . TYR . 17710 1 35 . GLN . 17710 1 36 . PHE . 17710 1 37 . GLU . 17710 1 38 . GLU . 17710 1 39 . VAL . 17710 1 40 . LEU . 17710 1 41 . HIS . 17710 1 42 . ILE . 17710 1 43 . SER . 17710 1 44 . ASP . 17710 1 45 . ASN . 17710 1 46 . VAL . 17710 1 47 . LYS . 17710 1 48 . LYS . 17710 1 49 . LYS . 17710 1 50 . LEU . 17710 1 51 . PRO . 17710 1 52 . GLU . 17710 1 53 . GLY . 17710 1 54 . VAL . 17710 1 55 . LYS . 17710 1 56 . MET . 17710 1 57 . THR . 17710 1 58 . LYS . 17710 1 59 . TYR . 17710 1 60 . HIS . 17710 1 61 . VAL . 17710 1 62 . ASN . 17710 1 63 . PHE . 17710 1 64 . MET . 17710 1 65 . GLY . 17710 1 66 . GLY . 17710 1 67 . ASP . 17710 1 68 . LEU . 17710 1 69 . GLY . 17710 1 70 . LYS . 17710 1 71 . ASP . 17710 1 72 . LEU . 17710 1 73 . THR . 17710 1 74 . GLN . 17710 1 75 . ALA . 17710 1 76 . TRP . 17710 1 77 . ALA . 17710 1 78 . VAL . 17710 1 79 . ALA . 17710 1 80 . MET . 17710 1 81 . ALA . 17710 1 82 . LEU . 17710 1 83 . GLY . 17710 1 84 . VAL . 17710 1 85 . GLU . 17710 1 86 . ASP . 17710 1 87 . LYS . 17710 1 88 . VAL . 17710 1 89 . THR . 17710 1 90 . VAL . 17710 1 91 . PRO . 17710 1 92 . LEU . 17710 1 93 . PHE . 17710 1 94 . GLU . 17710 1 95 . GLY . 17710 1 96 . VAL . 17710 1 97 . GLN . 17710 1 98 . LYS . 17710 1 99 . THR . 17710 1 100 . GLN . 17710 1 101 . THR . 17710 1 102 . ILE . 17710 1 103 . ARG . 17710 1 104 . SER . 17710 1 105 . ALA . 17710 1 106 . SER . 17710 1 107 . ASP . 17710 1 108 . ILE . 17710 1 109 . ARG . 17710 1 110 . ASP . 17710 1 111 . VAL . 17710 1 112 . PHE . 17710 1 113 . ILE . 17710 1 114 . ASN . 17710 1 115 . ALA . 17710 1 116 . GLY . 17710 1 117 . ILE . 17710 1 118 . LYS . 17710 1 119 . GLY . 17710 1 120 . GLU . 17710 1 121 . GLU . 17710 1 122 . TYR . 17710 1 123 . ASP . 17710 1 124 . ALA . 17710 1 125 . ALA . 17710 1 126 . TRP . 17710 1 127 . ASN . 17710 1 128 . SER . 17710 1 129 . PHE . 17710 1 130 . VAL . 17710 1 131 . VAL . 17710 1 132 . LYS . 17710 1 133 . SER . 17710 1 134 . LEU . 17710 1 135 . VAL . 17710 1 136 . ALA . 17710 1 137 . GLN . 17710 1 138 . GLN . 17710 1 139 . GLU . 17710 1 140 . LYS . 17710 1 141 . ALA . 17710 1 142 . ALA . 17710 1 143 . ALA . 17710 1 144 . ASP . 17710 1 145 . VAL . 17710 1 146 . GLN . 17710 1 147 . LEU . 17710 1 148 . ARG . 17710 1 149 . GLY . 17710 1 150 . VAL . 17710 1 151 . PRO . 17710 1 152 . ALA . 17710 1 153 . MET . 17710 1 154 . PHE . 17710 1 155 . VAL . 17710 1 156 . ASN . 17710 1 157 . GLY . 17710 1 158 . LYS . 17710 1 159 . TYR . 17710 1 160 . GLN . 17710 1 161 . LEU . 17710 1 162 . ASN . 17710 1 163 . PRO . 17710 1 164 . GLN . 17710 1 165 . GLY . 17710 1 166 . MET . 17710 1 167 . ASP . 17710 1 168 . THR . 17710 1 169 . SER . 17710 1 170 . ASN . 17710 1 171 . MET . 17710 1 172 . ASP . 17710 1 173 . VAL . 17710 1 174 . PHE . 17710 1 175 . VAL . 17710 1 176 . GLN . 17710 1 177 . GLN . 17710 1 178 . TYR . 17710 1 179 . ALA . 17710 1 180 . ASP . 17710 1 181 . THR . 17710 1 182 . VAL . 17710 1 183 . LYS . 17710 1 184 . TYR . 17710 1 185 . LEU . 17710 1 186 . SER . 17710 1 187 . GLU . 17710 1 188 . LYS . 17710 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 17710 1 . GLN 2 2 17710 1 . TYR 3 3 17710 1 . GLU 4 4 17710 1 . ASP 5 5 17710 1 . GLY 6 6 17710 1 . LYS 7 7 17710 1 . GLN 8 8 17710 1 . TYR 9 9 17710 1 . THR 10 10 17710 1 . THR 11 11 17710 1 . LEU 12 12 17710 1 . GLU 13 13 17710 1 . LYS 14 14 17710 1 . PRO 15 15 17710 1 . VAL 16 16 17710 1 . ALA 17 17 17710 1 . GLY 18 18 17710 1 . ALA 19 19 17710 1 . PRO 20 20 17710 1 . GLN 21 21 17710 1 . VAL 22 22 17710 1 . LEU 23 23 17710 1 . GLU 24 24 17710 1 . PHE 25 25 17710 1 . PHE 26 26 17710 1 . SER 27 27 17710 1 . PHE 28 28 17710 1 . PHE 29 29 17710 1 . CYS 30 30 17710 1 . PRO 31 31 17710 1 . HIS 32 32 17710 1 . CYS 33 33 17710 1 . TYR 34 34 17710 1 . GLN 35 35 17710 1 . PHE 36 36 17710 1 . GLU 37 37 17710 1 . GLU 38 38 17710 1 . VAL 39 39 17710 1 . LEU 40 40 17710 1 . HIS 41 41 17710 1 . ILE 42 42 17710 1 . SER 43 43 17710 1 . ASP 44 44 17710 1 . ASN 45 45 17710 1 . VAL 46 46 17710 1 . LYS 47 47 17710 1 . LYS 48 48 17710 1 . LYS 49 49 17710 1 . LEU 50 50 17710 1 . PRO 51 51 17710 1 . GLU 52 52 17710 1 . GLY 53 53 17710 1 . VAL 54 54 17710 1 . LYS 55 55 17710 1 . MET 56 56 17710 1 . THR 57 57 17710 1 . LYS 58 58 17710 1 . TYR 59 59 17710 1 . HIS 60 60 17710 1 . VAL 61 61 17710 1 . ASN 62 62 17710 1 . PHE 63 63 17710 1 . MET 64 64 17710 1 . GLY 65 65 17710 1 . GLY 66 66 17710 1 . ASP 67 67 17710 1 . LEU 68 68 17710 1 . GLY 69 69 17710 1 . LYS 70 70 17710 1 . ASP 71 71 17710 1 . LEU 72 72 17710 1 . THR 73 73 17710 1 . GLN 74 74 17710 1 . ALA 75 75 17710 1 . TRP 76 76 17710 1 . ALA 77 77 17710 1 . VAL 78 78 17710 1 . ALA 79 79 17710 1 . MET 80 80 17710 1 . ALA 81 81 17710 1 . LEU 82 82 17710 1 . GLY 83 83 17710 1 . VAL 84 84 17710 1 . GLU 85 85 17710 1 . ASP 86 86 17710 1 . LYS 87 87 17710 1 . VAL 88 88 17710 1 . THR 89 89 17710 1 . VAL 90 90 17710 1 . PRO 91 91 17710 1 . LEU 92 92 17710 1 . PHE 93 93 17710 1 . GLU 94 94 17710 1 . GLY 95 95 17710 1 . VAL 96 96 17710 1 . GLN 97 97 17710 1 . LYS 98 98 17710 1 . THR 99 99 17710 1 . GLN 100 100 17710 1 . THR 101 101 17710 1 . ILE 102 102 17710 1 . ARG 103 103 17710 1 . SER 104 104 17710 1 . ALA 105 105 17710 1 . SER 106 106 17710 1 . ASP 107 107 17710 1 . ILE 108 108 17710 1 . ARG 109 109 17710 1 . ASP 110 110 17710 1 . VAL 111 111 17710 1 . PHE 112 112 17710 1 . ILE 113 113 17710 1 . ASN 114 114 17710 1 . ALA 115 115 17710 1 . GLY 116 116 17710 1 . ILE 117 117 17710 1 . LYS 118 118 17710 1 . GLY 119 119 17710 1 . GLU 120 120 17710 1 . GLU 121 121 17710 1 . TYR 122 122 17710 1 . ASP 123 123 17710 1 . ALA 124 124 17710 1 . ALA 125 125 17710 1 . TRP 126 126 17710 1 . ASN 127 127 17710 1 . SER 128 128 17710 1 . PHE 129 129 17710 1 . VAL 130 130 17710 1 . VAL 131 131 17710 1 . LYS 132 132 17710 1 . SER 133 133 17710 1 . LEU 134 134 17710 1 . VAL 135 135 17710 1 . ALA 136 136 17710 1 . GLN 137 137 17710 1 . GLN 138 138 17710 1 . GLU 139 139 17710 1 . LYS 140 140 17710 1 . ALA 141 141 17710 1 . ALA 142 142 17710 1 . ALA 143 143 17710 1 . ASP 144 144 17710 1 . VAL 145 145 17710 1 . GLN 146 146 17710 1 . LEU 147 147 17710 1 . ARG 148 148 17710 1 . GLY 149 149 17710 1 . VAL 150 150 17710 1 . PRO 151 151 17710 1 . ALA 152 152 17710 1 . MET 153 153 17710 1 . PHE 154 154 17710 1 . VAL 155 155 17710 1 . ASN 156 156 17710 1 . GLY 157 157 17710 1 . LYS 158 158 17710 1 . TYR 159 159 17710 1 . GLN 160 160 17710 1 . LEU 161 161 17710 1 . ASN 162 162 17710 1 . PRO 163 163 17710 1 . GLN 164 164 17710 1 . GLY 165 165 17710 1 . MET 166 166 17710 1 . ASP 167 167 17710 1 . THR 168 168 17710 1 . SER 169 169 17710 1 . ASN 170 170 17710 1 . MET 171 171 17710 1 . ASP 172 172 17710 1 . VAL 173 173 17710 1 . PHE 174 174 17710 1 . VAL 175 175 17710 1 . GLN 176 176 17710 1 . GLN 177 177 17710 1 . TYR 178 178 17710 1 . ALA 179 179 17710 1 . ASP 180 180 17710 1 . THR 181 181 17710 1 . VAL 182 182 17710 1 . LYS 183 183 17710 1 . TYR 184 184 17710 1 . LEU 185 185 17710 1 . SER 186 186 17710 1 . GLU 187 187 17710 1 . LYS 188 188 17710 1 stop_ save_ save_DsbB _Entity.Sf_category entity _Entity.Sf_framecode DsbB _Entity.Entry_ID 17710 _Entity.ID 2 _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 SVLCIYERVALFGVLGAALI 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 . _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 2015-01-30 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 . . . . . 100.00 186 100.00 100.00 1.10e-122 . . . . 17710 2 2 no BMRB 15966 . Disulfide_bond_formation_protein_B . . . . . 100.00 183 97.73 97.73 1.09e-118 . . . . 17710 2 3 no BMRB 18395 . DsbB . . . . . 100.00 176 99.43 99.43 1.19e-121 . . . . 17710 2 4 no BMRB 18493 . DsbB . . . . . 100.00 176 100.00 100.00 1.54e-122 . . . . 17710 2 5 no BMRB 18544 . DsbB . . . . . 100.00 176 99.43 99.43 1.19e-121 . . . . 17710 2 6 no PDB 2HI7 . "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" . . . . . 100.00 176 98.86 98.86 2.48e-120 . . . . 17710 2 7 no PDB 2K73 . "Solution Nmr Structure Of Integral Membrane Protein Dsbb" . . . . . 100.00 183 97.73 97.73 1.09e-118 . . . . 17710 2 8 no PDB 2K74 . "Solution Nmr Structure Of Dsbb-Ubiquinone Complex" . . . . . 100.00 183 97.73 97.73 1.09e-118 . . . . 17710 2 9 no PDB 2LEG . "Membrane Protein Complex Dsbb-Dsba Structure By Joint Calculations With Solid-State Nmr And X-Ray Experimental Data" . . . . . 100.00 176 98.86 98.86 2.48e-120 . . . . 17710 2 10 no PDB 2LTQ . "High Resolution Structure Of Dsbb C41s By Joint Calculation With Solid-state Nmr And X-ray Data" . . . . . 100.00 176 100.00 100.00 1.54e-122 . . . . 17710 2 11 no PDB 2ZUP . "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" . . . . . 100.00 176 98.86 98.86 2.48e-120 . . . . 17710 2 12 no PDB 2ZUQ . "Crystal Structure Of Dsbb-Fab Complex" . . . . . 100.00 176 100.00 100.00 1.54e-122 . . . . 17710 2 13 no PDB 3E9J . "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" . . . . . 100.00 182 99.43 99.43 1.02e-121 . . . . 17710 2 14 no DBJ BAA36032 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 15 no DBJ BAB35103 . "protein-disulfide oxidoreductase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 16 no DBJ BAG76757 . "disulfide bond formation protein [Escherichia coli SE11]" . . . . . 100.00 176 97.16 97.73 7.75e-119 . . . . 17710 2 17 no DBJ BAI24997 . "oxidoreductase DsbB [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 176 97.73 98.30 6.20e-120 . . . . 17710 2 18 no DBJ BAI30121 . "oxidoreductase DsbB [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 19 no EMBL CAP75720 . "Disulfide bond formation protein B [Escherichia coli LF82]" . . . . . 100.00 176 97.16 97.73 4.39e-119 . . . . 17710 2 20 no EMBL CAQ31687 . "DsbB[reduced] [Escherichia coli BL21(DE3)]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 21 no EMBL CAQ98064 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli IAI1]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 22 no EMBL CAR02574 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli S88]" . . . . . 100.00 176 97.16 97.73 4.39e-119 . . . . 17710 2 23 no EMBL CAR12682 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli UMN026]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 24 no GB AAA23711 . "oxido-reductase [Escherichia coli]" . . . . . 100.00 178 98.30 98.30 2.06e-120 . . . . 17710 2 25 no GB AAB25233 . "DsbB=disulfide bond formation protein [Escherichia coli, Peptide, 176 aa]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 26 no GB AAC74269 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 27 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 97.73 97.73 1.83e-119 . . . . 17710 2 28 no GB AAN42789 . "disulfide bond formation protein dsbB [Shigella flexneri 2a str. 301]" . . . . . 100.00 176 97.73 98.30 6.20e-120 . . . . 17710 2 29 no PIR H85696 . "hypothetical protein dsbB [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" . . . . . 100.00 176 97.73 97.73 1.83e-119 . . . . 17710 2 30 no REF NP_287424 . "disulfide bond formation protein B [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 176 97.73 97.73 1.83e-119 . . . . 17710 2 31 no REF NP_309707 . "disulfide bond formation protein B [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 32 no REF NP_415703 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 33 no REF NP_707082 . "disulfide bond formation protein B [Shigella flexneri 2a str. 301]" . . . . . 100.00 176 97.73 98.30 6.20e-120 . . . . 17710 2 34 no REF NP_753538 . "disulfide bond formation protein B [Escherichia coli CFT073]" . . . . . 100.00 176 97.16 97.73 4.39e-119 . . . . 17710 2 35 no SP A1AAA8 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase [Escherichia coli APEC O1]" . . . . . 100.00 176 97.16 97.73 4.39e-119 . . . . 17710 2 36 no SP P0A6M2 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase [Escherichia coli K-12]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 37 no SP P0A6M3 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase [Escherichia coli O157:H7]" . . . . . 100.00 176 98.30 98.30 3.01e-120 . . . . 17710 2 38 no SP P59343 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase [Escherichia coli CFT073]" . . . . . 100.00 176 97.16 97.73 4.39e-119 . . . . 17710 2 39 no SP Q0T5L6 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase [Shigella flexneri 5 str. 8401]" . . . . . 100.00 176 97.73 98.30 6.20e-120 . . . . 17710 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 17710 2 2 . LEU . 17710 2 3 . ARG . 17710 2 4 . PHE . 17710 2 5 . LEU . 17710 2 6 . ASN . 17710 2 7 . GLN . 17710 2 8 . ALA . 17710 2 9 . SER . 17710 2 10 . GLN . 17710 2 11 . GLY . 17710 2 12 . ARG . 17710 2 13 . GLY . 17710 2 14 . ALA . 17710 2 15 . TRP . 17710 2 16 . LEU . 17710 2 17 . LEU . 17710 2 18 . MET . 17710 2 19 . ALA . 17710 2 20 . PHE . 17710 2 21 . THR . 17710 2 22 . ALA . 17710 2 23 . LEU . 17710 2 24 . ALA . 17710 2 25 . LEU . 17710 2 26 . GLU . 17710 2 27 . LEU . 17710 2 28 . THR . 17710 2 29 . ALA . 17710 2 30 . LEU . 17710 2 31 . TRP . 17710 2 32 . PHE . 17710 2 33 . GLN . 17710 2 34 . HIS . 17710 2 35 . VAL . 17710 2 36 . MET . 17710 2 37 . LEU . 17710 2 38 . LEU . 17710 2 39 . LYS . 17710 2 40 . PRO . 17710 2 41 . SER . 17710 2 42 . VAL . 17710 2 43 . LEU . 17710 2 44 . CYS . 17710 2 45 . ILE . 17710 2 46 . TYR . 17710 2 47 . GLU . 17710 2 48 . ARG . 17710 2 49 . VAL . 17710 2 50 . ALA . 17710 2 51 . LEU . 17710 2 52 . PHE . 17710 2 53 . GLY . 17710 2 54 . VAL . 17710 2 55 . LEU . 17710 2 56 . GLY . 17710 2 57 . ALA . 17710 2 58 . ALA . 17710 2 59 . LEU . 17710 2 60 . ILE . 17710 2 61 . GLY . 17710 2 62 . ALA . 17710 2 63 . ILE . 17710 2 64 . ALA . 17710 2 65 . PRO . 17710 2 66 . LYS . 17710 2 67 . THR . 17710 2 68 . PRO . 17710 2 69 . LEU . 17710 2 70 . ARG . 17710 2 71 . TYR . 17710 2 72 . VAL . 17710 2 73 . ALA . 17710 2 74 . MET . 17710 2 75 . VAL . 17710 2 76 . ILE . 17710 2 77 . TRP . 17710 2 78 . LEU . 17710 2 79 . TYR . 17710 2 80 . SER . 17710 2 81 . ALA . 17710 2 82 . PHE . 17710 2 83 . ARG . 17710 2 84 . GLY . 17710 2 85 . VAL . 17710 2 86 . GLN . 17710 2 87 . LEU . 17710 2 88 . THR . 17710 2 89 . TYR . 17710 2 90 . GLU . 17710 2 91 . HIS . 17710 2 92 . THR . 17710 2 93 . MET . 17710 2 94 . LEU . 17710 2 95 . GLN . 17710 2 96 . LEU . 17710 2 97 . TYR . 17710 2 98 . PRO . 17710 2 99 . SER . 17710 2 100 . PRO . 17710 2 101 . PHE . 17710 2 102 . ALA . 17710 2 103 . THR . 17710 2 104 . CYS . 17710 2 105 . ASP . 17710 2 106 . PHE . 17710 2 107 . MET . 17710 2 108 . VAL . 17710 2 109 . ARG . 17710 2 110 . PHE . 17710 2 111 . PRO . 17710 2 112 . GLU . 17710 2 113 . TRP . 17710 2 114 . LEU . 17710 2 115 . PRO . 17710 2 116 . LEU . 17710 2 117 . ASP . 17710 2 118 . LYS . 17710 2 119 . TRP . 17710 2 120 . VAL . 17710 2 121 . PRO . 17710 2 122 . GLN . 17710 2 123 . VAL . 17710 2 124 . PHE . 17710 2 125 . VAL . 17710 2 126 . ALA . 17710 2 127 . SER . 17710 2 128 . GLY . 17710 2 129 . ASP . 17710 2 130 . CYS . 17710 2 131 . ALA . 17710 2 132 . GLU . 17710 2 133 . ARG . 17710 2 134 . GLN . 17710 2 135 . TRP . 17710 2 136 . ASP . 17710 2 137 . PHE . 17710 2 138 . LEU . 17710 2 139 . GLY . 17710 2 140 . LEU . 17710 2 141 . GLU . 17710 2 142 . MET . 17710 2 143 . PRO . 17710 2 144 . GLN . 17710 2 145 . TRP . 17710 2 146 . LEU . 17710 2 147 . LEU . 17710 2 148 . GLY . 17710 2 149 . ILE . 17710 2 150 . PHE . 17710 2 151 . ILE . 17710 2 152 . ALA . 17710 2 153 . TYR . 17710 2 154 . LEU . 17710 2 155 . ILE . 17710 2 156 . VAL . 17710 2 157 . ALA . 17710 2 158 . VAL . 17710 2 159 . LEU . 17710 2 160 . VAL . 17710 2 161 . VAL . 17710 2 162 . ILE . 17710 2 163 . SER . 17710 2 164 . GLN . 17710 2 165 . PRO . 17710 2 166 . PHE . 17710 2 167 . LYS . 17710 2 168 . ALA . 17710 2 169 . LYS . 17710 2 170 . LYS . 17710 2 171 . ARG . 17710 2 172 . ASP . 17710 2 173 . LEU . 17710 2 174 . PHE . 17710 2 175 . GLY . 17710 2 176 . ARG . 17710 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17710 2 . LEU 2 2 17710 2 . ARG 3 3 17710 2 . PHE 4 4 17710 2 . LEU 5 5 17710 2 . ASN 6 6 17710 2 . GLN 7 7 17710 2 . ALA 8 8 17710 2 . SER 9 9 17710 2 . GLN 10 10 17710 2 . GLY 11 11 17710 2 . ARG 12 12 17710 2 . GLY 13 13 17710 2 . ALA 14 14 17710 2 . TRP 15 15 17710 2 . LEU 16 16 17710 2 . LEU 17 17 17710 2 . MET 18 18 17710 2 . ALA 19 19 17710 2 . PHE 20 20 17710 2 . THR 21 21 17710 2 . ALA 22 22 17710 2 . LEU 23 23 17710 2 . ALA 24 24 17710 2 . LEU 25 25 17710 2 . GLU 26 26 17710 2 . LEU 27 27 17710 2 . THR 28 28 17710 2 . ALA 29 29 17710 2 . LEU 30 30 17710 2 . TRP 31 31 17710 2 . PHE 32 32 17710 2 . GLN 33 33 17710 2 . HIS 34 34 17710 2 . VAL 35 35 17710 2 . MET 36 36 17710 2 . LEU 37 37 17710 2 . LEU 38 38 17710 2 . LYS 39 39 17710 2 . PRO 40 40 17710 2 . SER 41 41 17710 2 . VAL 42 42 17710 2 . LEU 43 43 17710 2 . CYS 44 44 17710 2 . ILE 45 45 17710 2 . TYR 46 46 17710 2 . GLU 47 47 17710 2 . ARG 48 48 17710 2 . VAL 49 49 17710 2 . ALA 50 50 17710 2 . LEU 51 51 17710 2 . PHE 52 52 17710 2 . GLY 53 53 17710 2 . VAL 54 54 17710 2 . LEU 55 55 17710 2 . GLY 56 56 17710 2 . ALA 57 57 17710 2 . ALA 58 58 17710 2 . LEU 59 59 17710 2 . ILE 60 60 17710 2 . GLY 61 61 17710 2 . ALA 62 62 17710 2 . ILE 63 63 17710 2 . ALA 64 64 17710 2 . PRO 65 65 17710 2 . LYS 66 66 17710 2 . THR 67 67 17710 2 . PRO 68 68 17710 2 . LEU 69 69 17710 2 . ARG 70 70 17710 2 . TYR 71 71 17710 2 . VAL 72 72 17710 2 . ALA 73 73 17710 2 . MET 74 74 17710 2 . VAL 75 75 17710 2 . ILE 76 76 17710 2 . TRP 77 77 17710 2 . LEU 78 78 17710 2 . TYR 79 79 17710 2 . SER 80 80 17710 2 . ALA 81 81 17710 2 . PHE 82 82 17710 2 . ARG 83 83 17710 2 . GLY 84 84 17710 2 . VAL 85 85 17710 2 . GLN 86 86 17710 2 . LEU 87 87 17710 2 . THR 88 88 17710 2 . TYR 89 89 17710 2 . GLU 90 90 17710 2 . HIS 91 91 17710 2 . THR 92 92 17710 2 . MET 93 93 17710 2 . LEU 94 94 17710 2 . GLN 95 95 17710 2 . LEU 96 96 17710 2 . TYR 97 97 17710 2 . PRO 98 98 17710 2 . SER 99 99 17710 2 . PRO 100 100 17710 2 . PHE 101 101 17710 2 . ALA 102 102 17710 2 . THR 103 103 17710 2 . CYS 104 104 17710 2 . ASP 105 105 17710 2 . PHE 106 106 17710 2 . MET 107 107 17710 2 . VAL 108 108 17710 2 . ARG 109 109 17710 2 . PHE 110 110 17710 2 . PRO 111 111 17710 2 . GLU 112 112 17710 2 . TRP 113 113 17710 2 . LEU 114 114 17710 2 . PRO 115 115 17710 2 . LEU 116 116 17710 2 . ASP 117 117 17710 2 . LYS 118 118 17710 2 . TRP 119 119 17710 2 . VAL 120 120 17710 2 . PRO 121 121 17710 2 . GLN 122 122 17710 2 . VAL 123 123 17710 2 . PHE 124 124 17710 2 . VAL 125 125 17710 2 . ALA 126 126 17710 2 . SER 127 127 17710 2 . GLY 128 128 17710 2 . ASP 129 129 17710 2 . CYS 130 130 17710 2 . ALA 131 131 17710 2 . GLU 132 132 17710 2 . ARG 133 133 17710 2 . GLN 134 134 17710 2 . TRP 135 135 17710 2 . ASP 136 136 17710 2 . PHE 137 137 17710 2 . LEU 138 138 17710 2 . GLY 139 139 17710 2 . LEU 140 140 17710 2 . GLU 141 141 17710 2 . MET 142 142 17710 2 . PRO 143 143 17710 2 . GLN 144 144 17710 2 . TRP 145 145 17710 2 . LEU 146 146 17710 2 . LEU 147 147 17710 2 . GLY 148 148 17710 2 . ILE 149 149 17710 2 . PHE 150 150 17710 2 . ILE 151 151 17710 2 . ALA 152 152 17710 2 . TYR 153 153 17710 2 . LEU 154 154 17710 2 . ILE 155 155 17710 2 . VAL 156 156 17710 2 . ALA 157 157 17710 2 . VAL 158 158 17710 2 . LEU 159 159 17710 2 . VAL 160 160 17710 2 . VAL 161 161 17710 2 . ILE 162 162 17710 2 . SER 163 163 17710 2 . GLN 164 164 17710 2 . PRO 165 165 17710 2 . PHE 166 166 17710 2 . LYS 167 167 17710 2 . ALA 168 168 17710 2 . LYS 169 169 17710 2 . LYS 170 170 17710 2 . ARG 171 171 17710 2 . ASP 172 172 17710 2 . LEU 173 173 17710 2 . PHE 174 174 17710 2 . GLY 175 175 17710 2 . ARG 176 176 17710 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17710 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 17710 3 stop_ save_ save_UQ8 _Entity.Sf_category entity _Entity.Sf_framecode UQ8 _Entity.Entry_ID 17710 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name UQ8 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID UQ8 _Entity.Nonpolymer_comp_label $chem_comp_UQ8 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . UQ8 . 17710 4 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 17710 _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 $DsbA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17710 1 2 2 $DsbB . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17710 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 17710 _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 $DsbA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pQE70 . . . . . . 17710 1 2 2 $DsbB . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pQE70 . . . . . . 17710 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17710 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 13:11:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 17710 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 17710 ZN [Zn++] SMILES CACTVS 3.341 17710 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17710 ZN [Zn+2] SMILES ACDLabs 10.04 17710 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17710 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17710 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 17710 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17710 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17710 ZN stop_ save_ save_chem_comp_UQ8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UQ8 _Chem_comp.Entry_ID 17710 _Chem_comp.ID UQ8 _Chem_comp.Provenance . _Chem_comp.Name Ubiquinone-8 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code UQ8 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2008-08-21 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code UQ8 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C49 H74 O4' _Chem_comp.Formula_weight 727.109 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3E8T _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Aug 18 16:09:53 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17710 UQ8 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C SMILES 'OpenEye OEToolkits' 1.5.0 17710 UQ8 COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C SMILES_CANONICAL CACTVS 3.341 17710 UQ8 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C SMILES CACTVS 3.341 17710 UQ8 ICFIZJQGJAJRSU-SGHXUWJISA-N InChIKey InChI 1.03 17710 UQ8 InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ InChI InChI 1.03 17710 UQ8 O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C SMILES ACDLabs 10.04 17710 UQ8 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione 'SYSTEMATIC NAME' ACDLabs 10.04 17710 UQ8 2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17710 UQ8 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C45 . C45 . . C . . N 0 . . . . no no . . . . 4.261 . -9.308 . -4.788 . 20.352 1.835 -1.219 1 . 17710 UQ8 C44 . C44 . . C . . N 0 . . . . no no . . . . 3.717 . -7.878 . -4.739 . 18.862 1.622 -1.144 2 . 17710 UQ8 C46 . C46 . . C . . N 0 . . . . no no . . . . 3.575 . -7.461 . -3.299 . 18.114 1.104 -2.345 3 . 17710 UQ8 C43 . C43 . . C . . N 0 . . . . no no . . . . 2.396 . -7.717 . -5.468 . 18.217 1.887 -0.034 4 . 17710 UQ8 C42 . C42 . . C . . N 0 . . . . no no . . . . 2.424 . -8.408 . -6.840 . 16.727 1.673 0.041 5 . 17710 UQ8 C41 . C41 . . C . . N 0 . . . . no no . . . . 3.339 . -7.631 . -7.777 . 16.403 0.753 1.219 6 . 17710 UQ8 C39 . C39 . . C . . N 0 . . . . no no . . . . 2.695 . -7.493 . -9.140 . 14.913 0.540 1.294 7 . 17710 UQ8 C40 . C40 . . C . . N 0 . . . . no no . . . . 3.394 . -7.984 . -10.406 . 14.045 1.536 2.019 8 . 17710 UQ8 C38 . C38 . . C . . N 0 . . . . no no . . . . 1.492 . -6.850 . -9.255 . 14.372 -0.511 0.729 9 . 17710 UQ8 C37 . C37 . . C . . N 0 . . . . no no . . . . 0.805 . -6.670 . -10.447 . 12.873 -0.659 0.691 10 . 17710 UQ8 C36 . C36 . . C . . N 0 . . . . no no . . . . -0.594 . -6.203 . -10.044 . 12.415 -0.843 -0.757 11 . 17710 UQ8 C34 . C34 . . C . . N 0 . . . . no no . . . . -1.556 . -6.123 . -11.215 . 10.916 -0.991 -0.795 12 . 17710 UQ8 C35 . C35 . . C . . N 0 . . . . no no . . . . -2.883 . -5.900 . -10.877 . 10.286 -2.342 -0.576 13 . 17710 UQ8 C33 . C33 . . C . . N 0 . . . . no no . . . . -1.125 . -6.344 . -12.521 . 10.160 0.056 -1.018 14 . 17710 UQ8 C32 . C32 . . C . . N 0 . . . . no no . . . . -1.860 . -6.274 . -13.700 . 8.661 -0.065 -0.928 15 . 17710 UQ8 C31 . C31 . . C . . N 0 . . . . no no . . . . -1.176 . -7.194 . -14.746 . 8.125 0.965 0.069 16 . 17710 UQ8 C29 . C29 . . C . . N 0 . . . . no no . . . . -1.784 . -7.085 . -16.137 . 6.626 0.844 0.159 17 . 17710 UQ8 C30 . C30 . . C . . N 0 . . . . no no . . . . -2.130 . -5.685 . -16.737 . 5.751 1.565 -0.834 18 . 17710 UQ8 C28 . C28 . . C . . N 0 . . . . no no . . . . -2.035 . -8.238 . -16.873 . 6.083 0.113 1.101 19 . 17710 UQ8 C27 . C27 . . C . . N 0 . . . . no no . . . . -2.588 . -8.273 . -18.147 . 4.591 -0.101 1.123 20 . 17710 UQ8 C26 . C26 . . C . . N 0 . . . . no no . . . . -2.080 . -9.477 . -18.954 . 4.291 -1.601 1.115 21 . 17710 UQ8 C24 . C24 . . C . . N 0 . . . . no no . . . . -2.876 . -9.635 . -20.254 . 2.799 -1.814 1.138 22 . 17710 UQ8 C25 . C25 . . C . . N 0 . . . . no no . . . . -4.352 . -10.067 . -20.220 . 2.058 -1.820 2.450 23 . 17710 UQ8 C23 . C23 . . C . . N 0 . . . . no no . . . . -2.261 . -9.379 . -21.460 . 2.146 -1.995 0.016 24 . 17710 UQ8 C22 . C22 . . C . . N 0 . . . . no no . . . . -2.825 . -9.479 . -22.735 . 0.643 -2.096 0.028 25 . 17710 UQ8 C21 . C21 . . C . . N 0 . . . . no no . . . . -1.865 . -8.952 . -23.801 . 0.052 -1.006 -0.868 26 . 17710 UQ8 C19 . C19 . . C . . N 0 . . . . no no . . . . -2.493 . -8.687 . -25.170 . -1.452 -1.107 -0.857 27 . 17710 UQ8 C20 . C20 . . C . . N 0 . . . . no no . . . . -1.527 . -8.000 . -26.134 . -2.150 -2.056 -1.796 28 . 17710 UQ8 C18 . C18 . . C . . N 0 . . . . no no . . . . -3.162 . -9.925 . -25.783 . -2.152 -0.370 -0.031 29 . 17710 UQ8 C17 . C17 . . C . . N 0 . . . . no no . . . . -3.689 . -9.637 . -27.196 . -3.657 -0.375 -0.106 30 . 17710 UQ8 C16 . C16 . . C . . N 0 . . . . no no . . . . -4.756 . -10.645 . -27.655 . -4.234 -0.816 1.240 31 . 17710 UQ8 C14 . C14 . . C . . N 0 . . . . no no . . . . -4.935 . -10.519 . -29.164 . -5.739 -0.821 1.165 32 . 17710 UQ8 C15 . C15 . . C . . N 0 . . . . no no . . . . -4.905 . -9.119 . -29.805 . -6.510 0.450 1.414 33 . 17710 UQ8 C13 . C13 . . C . . N 0 . . . . no no . . . . -5.093 . -11.643 . -29.972 . -6.377 -1.930 0.883 34 . 17710 UQ8 C12 . C12 . . C . . N 0 . . . . no no . . . . -5.238 . -11.565 . -31.355 . -7.870 -1.909 0.679 35 . 17710 UQ8 C11 . C11 . . C . . N 0 . . . . no no . . . . -6.040 . -12.736 . -31.959 . -8.206 -2.503 -0.690 36 . 17710 UQ8 C9 . C9 . . C . . N 0 . . . . no no . . . . -6.694 . -12.340 . -33.296 . -9.699 -2.483 -0.893 37 . 17710 UQ8 C10 . C10 . . C . . N 0 . . . . no no . . . . -6.055 . -11.085 . -33.914 . -10.548 -3.607 -0.358 38 . 17710 UQ8 C8 . C8 . . C . . N 0 . . . . no no . . . . -6.618 . -13.528 . -34.251 . -10.259 -1.488 -1.536 39 . 17710 UQ8 C7 . C7 . . C . . N 0 . . . . no no . . . . -5.645 . -13.300 . -35.412 . -11.761 -1.395 -1.620 40 . 17710 UQ8 C6 . C6 . . C . . N 0 . . . . no no . . . . -6.264 . -12.498 . -36.582 . -12.216 -0.075 -1.054 41 . 17710 UQ8 C1 . C1 . . C . . N 0 . . . . no no . . . . -5.520 . -11.473 . -37.179 . -12.425 0.965 -1.869 42 . 17710 UQ8 C1M . C1M . . C . . N 0 . . . . no no . . . . -4.242 . -11.210 . -36.687 . -12.205 0.814 -3.352 43 . 17710 UQ8 C2 . C2 . . C . . N 0 . . . . no no . . . . -6.030 . -10.713 . -38.239 . -12.872 2.262 -1.318 44 . 17710 UQ8 O2 . O2 . . O . . N 0 . . . . no no . . . . -5.371 . -9.813 . -38.767 . -13.062 3.205 -2.060 45 . 17710 UQ8 C3 . C3 . . C . . N 0 . . . . no no . . . . -7.300 . -10.975 . -38.728 . -13.088 2.412 0.134 46 . 17710 UQ8 O3 . O3 . . O . . N 0 . . . . no no . . . . -7.794 . -10.235 . -39.761 . -13.499 3.602 0.642 47 . 17710 UQ8 C3M . C3M . . C . . N 0 . . . . no no . . . . -7.366 . -10.785 . -41.006 . -14.811 4.041 0.285 48 . 17710 UQ8 C4 . C4 . . C . . N 0 . . . . no no . . . . -8.067 . -11.981 . -38.153 . -12.877 1.360 0.959 49 . 17710 UQ8 O4 . O4 . . O . . N 0 . . . . no no . . . . -9.317 . -12.224 . -38.649 . -13.075 1.493 2.295 50 . 17710 UQ8 C4M . C4M . . C . . N 0 . . . . no no . . . . -10.097 . -11.019 . -38.670 . -11.922 1.399 3.135 51 . 17710 UQ8 C5 . C5 . . C . . N 0 . . . . no no . . . . -7.554 . -12.735 . -37.088 . -12.436 0.066 0.402 52 . 17710 UQ8 O5 . O5 . . O . . N 0 . . . . no no . . . . -8.254 . -13.629 . -36.605 . -12.246 -0.880 1.140 53 . 17710 UQ8 H45 . H45 . . H . . N 0 . . . . no no . . . . 4.391 . -9.616 . -5.836 . 20.557 2.851 -1.557 54 . 17710 UQ8 H45A . H45A . . H . . N 0 . . . . no no . . . . 5.231 . -9.349 . -4.271 . 20.791 1.685 -0.232 55 . 17710 UQ8 H45B . H45B . . H . . N 0 . . . . no no . . . . 3.552 . -9.987 . -4.293 . 20.786 1.124 -1.921 56 . 17710 UQ8 H46 . H46 . . H . . N 0 . . . . no no . . . . 3.540 . -8.355 . -2.659 . 18.812 0.943 -3.166 57 . 17710 UQ8 H46A . H46A . . H . . N 0 . . . . no no . . . . 4.435 . -6.838 . -3.011 . 17.627 0.162 -2.091 58 . 17710 UQ8 H46B . H46B . . H . . N 0 . . . . no no . . . . 2.646 . -6.885 . -3.174 . 17.360 1.832 -2.645 59 . 17710 UQ8 H43 . H43 . . H . . N 0 . . . . no no . . . . 1.544 . -7.184 . -5.073 . 18.754 2.258 0.826 60 . 17710 UQ8 H42 . H42 . . H . . N 0 . . . . no no . . . . 2.801 . -9.435 . -6.727 . 16.230 2.633 0.181 61 . 17710 UQ8 H42A . H42A . . H . . N 0 . . . . no no . . . . 1.407 . -8.437 . -7.259 . 16.379 1.215 -0.885 62 . 17710 UQ8 H41 . H41 . . H . . N 0 . . . . no no . . . . 3.520 . -6.630 . -7.359 . 16.900 -0.206 1.079 63 . 17710 UQ8 H41A . H41A . . H . . N 0 . . . . no no . . . . 4.290 . -8.173 . -7.882 . 16.751 1.212 2.145 64 . 17710 UQ8 H40 . H40 . . H . . N 0 . . . . no no . . . . 2.654 . -8.102 . -11.212 . 14.674 2.287 2.496 65 . 17710 UQ8 H40A . H40A . . H . . N 0 . . . . no no . . . . 4.155 . -7.251 . -10.712 . 13.376 2.021 1.308 66 . 17710 UQ8 H40B . H40B . . H . . N 0 . . . . no no . . . . 3.876 . -8.952 . -10.206 . 13.456 1.020 2.778 67 . 17710 UQ8 H38 . H38 . . H . . N 0 . . . . no no . . . . 1.046 . -6.455 . -8.354 . 15.001 -1.272 0.290 68 . 17710 UQ8 H37 . H37 . . H . . N 0 . . . . no no . . . . 1.303 . -5.917 . -11.076 . 12.579 -1.528 1.278 69 . 17710 UQ8 H37A . H37A . . H . . N 0 . . . . no no . . . . 0.770 . -7.596 . -11.040 . 12.409 0.235 1.108 70 . 17710 UQ8 H36 . H36 . . H . . N 0 . . . . no no . . . . -0.999 . -6.918 . -9.313 . 12.710 0.027 -1.345 71 . 17710 UQ8 H36A . H36A . . H . . N 0 . . . . no no . . . . -0.496 . -5.189 . -9.628 . 12.879 -1.737 -1.174 72 . 17710 UQ8 H35 . H35 . . H . . N 0 . . . . no no . . . . -2.978 . -5.841 . -9.783 . 11.067 -3.098 -0.497 73 . 17710 UQ8 H35A . H35A . . H . . N 0 . . . . no no . . . . -3.222 . -4.955 . -11.326 . 9.701 -2.326 0.343 74 . 17710 UQ8 H35B . H35B . . H . . N 0 . . . . no no . . . . -3.501 . -6.728 . -11.254 . 9.635 -2.580 -1.417 75 . 17710 UQ8 H33 . H33 . . H . . N 0 . . . . no no . . . . -0.083 . -6.604 . -12.633 . 10.612 1.005 -1.267 76 . 17710 UQ8 H32 . H32 . . H . . N 0 . . . . no no . . . . -2.891 . -6.611 . -13.520 . 8.222 0.117 -1.909 77 . 17710 UQ8 H32A . H32A . . H . . N 0 . . . . no no . . . . -1.894 . -5.238 . -14.067 . 8.396 -1.068 -0.592 78 . 17710 UQ8 H31 . H31 . . H . . N 0 . . . . no no . . . . -0.115 . -6.909 . -14.812 . 8.564 0.783 1.050 79 . 17710 UQ8 H31A . H31A . . H . . N 0 . . . . no no . . . . -1.315 . -8.232 . -14.409 . 8.390 1.967 -0.267 80 . 17710 UQ8 H30 . H30 . . H . . N 0 . . . . no no . . . . -2.211 . -4.947 . -15.925 . 6.376 2.062 -1.575 81 . 17710 UQ8 H30A . H30A . . H . . N 0 . . . . no no . . . . -1.335 . -5.378 . -17.433 . 5.098 0.847 -1.331 82 . 17710 UQ8 H30B . H30B . . H . . N 0 . . . . no no . . . . -3.087 . -5.744 . -17.276 . 5.145 2.306 -0.313 83 . 17710 UQ8 H28 . H28 . . H . . N 0 . . . . no no . . . . -1.779 . -9.183 . -16.417 . 6.704 -0.337 1.861 84 . 17710 UQ8 H27 . H27 . . H . . N 0 . . . . no no . . . . -3.682 . -8.345 . -18.055 . 4.174 0.349 2.024 85 . 17710 UQ8 H27A . H27A . . H . . N 0 . . . . no no . . . . -2.292 . -7.355 . -18.676 . 4.144 0.364 0.244 86 . 17710 UQ8 H26 . H26 . . H . . N 0 . . . . no no . . . . -1.019 . -9.322 . -19.199 . 4.708 -2.050 0.214 87 . 17710 UQ8 H26A . H26A . . H . . N 0 . . . . no no . . . . -2.207 . -10.387 . -18.349 . 4.738 -2.066 1.994 88 . 17710 UQ8 H25 . H25 . . H . . N 0 . . . . no no . . . . -4.680 . -10.170 . -19.175 . 2.750 -1.585 3.259 89 . 17710 UQ8 H25A . H25A . . H . . N 0 . . . . no no . . . . -4.968 . -9.308 . -20.725 . 1.265 -1.073 2.423 90 . 17710 UQ8 H25B . H25B . . H . . N 0 . . . . no no . . . . -4.463 . -11.032 . -20.736 . 1.624 -2.805 2.618 91 . 17710 UQ8 H23 . H23 . . H . . N 0 . . . . no no . . . . -1.228 . -9.066 . -21.415 . 2.686 -2.072 -0.916 92 . 17710 UQ8 H22 . H22 . . H . . N 0 . . . . no no . . . . -3.048 . -10.535 . -22.945 . 0.342 -3.076 -0.344 93 . 17710 UQ8 H22A . H22A . . H . . N 0 . . . . no no . . . . -3.744 . -8.876 . -22.761 . 0.278 -1.967 1.047 94 . 17710 UQ8 H21 . H21 . . H . . N 0 . . . . no no . . . . -1.452 . -8.001 . -23.435 . 0.353 -0.027 -0.496 95 . 17710 UQ8 H21A . H21A . . H . . N 0 . . . . no no . . . . -1.112 . -9.739 . -23.954 . 0.417 -1.136 -1.887 96 . 17710 UQ8 H20 . H20 . . H . . N 0 . . . . no no . . . . -2.027 . -7.835 . -27.100 . -1.408 -2.642 -2.340 97 . 17710 UQ8 H20A . H20A . . H . . N 0 . . . . no no . . . . -1.215 . -7.033 . -25.713 . -2.794 -2.726 -1.225 98 . 17710 UQ8 H20B . H20B . . H . . N 0 . . . . no no . . . . -0.643 . -8.638 . -26.284 . -2.754 -1.488 -2.504 99 . 17710 UQ8 H18 . H18 . . H . . N 0 . . . . no no . . . . -3.251 . -10.878 . -25.283 . -1.650 0.241 0.705 100 . 17710 UQ8 H17 . H17 . . H . . N 0 . . . . no no . . . . -4.138 . -8.633 . -27.200 . -4.012 0.628 -0.343 101 . 17710 UQ8 H17A . H17A . . H . . N 0 . . . . no no . . . . -2.839 . -9.716 . -27.889 . -3.979 -1.068 -0.884 102 . 17710 UQ8 H16 . H16 . . H . . N 0 . . . . no no . . . . -4.433 . -11.666 . -27.404 . -3.878 -1.819 1.477 103 . 17710 UQ8 H16A . H16A . . H . . N 0 . . . . no no . . . . -5.709 . -10.436 . -27.147 . -3.911 -0.123 2.018 104 . 17710 UQ8 H15 . H15 . . H . . N 0 . . . . no no . . . . -4.898 . -8.354 . -29.015 . -5.822 1.238 1.719 105 . 17710 UQ8 H15A . H15A . . H . . N 0 . . . . no no . . . . -4.000 . -9.018 . -30.422 . -7.023 0.748 0.500 106 . 17710 UQ8 H15B . H15B . . H . . N 0 . . . . no no . . . . -5.796 . -8.986 . -30.436 . -7.243 0.281 2.203 107 . 17710 UQ8 H13 . H13 . . H . . N 0 . . . . no no . . . . -5.103 . -12.617 . -29.506 . -5.832 -2.859 0.796 108 . 17710 UQ8 H12 . H12 . . H . . N 0 . . . . no no . . . . -5.767 . -10.630 . -31.591 . -8.351 -2.499 1.459 109 . 17710 UQ8 H12A . H12A . . H . . N 0 . . . . no no . . . . -4.228 . -11.604 . -31.790 . -8.229 -0.881 0.728 110 . 17710 UQ8 H11 . H11 . . H . . N 0 . . . . no no . . . . -5.357 . -13.581 . -32.134 . -7.725 -1.913 -1.470 111 . 17710 UQ8 H11A . H11A . . H . . N 0 . . . . no no . . . . -6.836 . -13.012 . -31.252 . -7.847 -3.531 -0.738 112 . 17710 UQ8 H10 . H10 . . H . . N 0 . . . . no no . . . . -5.902 . -10.327 . -33.131 . -9.904 -4.380 0.062 113 . 17710 UQ8 H10A . H10A . . H . . N 0 . . . . no no . . . . -5.086 . -11.350 . -34.362 . -11.211 -3.224 0.418 114 . 17710 UQ8 H10B . H10B . . H . . N 0 . . . . no no . . . . -6.720 . -10.680 . -34.691 . -11.143 -4.030 -1.168 115 . 17710 UQ8 H8 . H8 . . H . . N 0 . . . . no no . . . . -7.190 . -14.435 . -34.122 . -9.644 -0.733 -2.004 116 . 17710 UQ8 H7 . H7 . . H . . N 0 . . . . no no . . . . -4.780 . -12.738 . -35.030 . -12.071 -1.470 -2.663 117 . 17710 UQ8 H7A . H7A . . H . . N 0 . . . . no no . . . . -5.366 . -14.289 . -35.804 . -12.208 -2.210 -1.050 118 . 17710 UQ8 H1M . H1M . . H . . N 0 . . . . no no . . . . -3.533 . -11.141 . -37.525 . -13.131 0.490 -3.826 119 . 17710 UQ8 H1MA . H1MA . . H . . N 0 . . . . no no . . . . -4.251 . -10.259 . -36.135 . -11.897 1.772 -3.773 120 . 17710 UQ8 H1MB . H1MB . . H . . N 0 . . . . no no . . . . -3.934 . -12.023 . -36.013 . -11.427 0.072 -3.531 121 . 17710 UQ8 H3M . H3M . . H . . N 0 . . . . no no . . . . -7.256 . -9.978 . -41.745 . -14.903 4.066 -0.801 122 . 17710 UQ8 H3MA . H3MA . . H . . N 0 . . . . no no . . . . -6.399 . -11.292 . -40.870 . -15.550 3.353 0.696 123 . 17710 UQ8 H3MB . H3MB . . H . . N 0 . . . . no no . . . . -8.113 . -11.509 . -41.363 . -14.982 5.040 0.687 124 . 17710 UQ8 H4M . H4M . . H . . N 0 . . . . no no . . . . -10.297 . -10.693 . -37.639 . -11.172 2.119 2.804 125 . 17710 UQ8 H4MA . H4MA . . H . . N 0 . . . . no no . . . . -9.542 . -10.232 . -39.202 . -12.204 1.615 4.165 126 . 17710 UQ8 H4MB . H4MB . . H . . N 0 . . . . no no . . . . -11.050 . -11.209 . -39.185 . -11.509 0.392 3.074 127 . 17710 UQ8 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C45 C44 no N 1 . 17710 UQ8 2 . SING C45 H45 no N 2 . 17710 UQ8 3 . SING C45 H45A no N 3 . 17710 UQ8 4 . SING C45 H45B no N 4 . 17710 UQ8 5 . DOUB C43 C44 no N 5 . 17710 UQ8 6 . SING C44 C46 no N 6 . 17710 UQ8 7 . SING C46 H46 no N 7 . 17710 UQ8 8 . SING C46 H46A no N 8 . 17710 UQ8 9 . SING C46 H46B no N 9 . 17710 UQ8 10 . SING C42 C43 no N 10 . 17710 UQ8 11 . SING C43 H43 no N 11 . 17710 UQ8 12 . SING C41 C42 no N 12 . 17710 UQ8 13 . SING C42 H42 no N 13 . 17710 UQ8 14 . SING C42 H42A no N 14 . 17710 UQ8 15 . SING C39 C41 no N 15 . 17710 UQ8 16 . SING C41 H41 no N 16 . 17710 UQ8 17 . SING C41 H41A no N 17 . 17710 UQ8 18 . SING C40 C39 no N 18 . 17710 UQ8 19 . DOUB C38 C39 no N 19 . 17710 UQ8 20 . SING C40 H40 no N 20 . 17710 UQ8 21 . SING C40 H40A no N 21 . 17710 UQ8 22 . SING C40 H40B no E 22 . 17710 UQ8 23 . SING C37 C38 no N 23 . 17710 UQ8 24 . SING C38 H38 no N 24 . 17710 UQ8 25 . SING C37 C36 no N 25 . 17710 UQ8 26 . SING C37 H37 no N 26 . 17710 UQ8 27 . SING C37 H37A no N 27 . 17710 UQ8 28 . SING C34 C36 no N 28 . 17710 UQ8 29 . SING C36 H36 no N 29 . 17710 UQ8 30 . SING C36 H36A no N 30 . 17710 UQ8 31 . DOUB C33 C34 no N 31 . 17710 UQ8 32 . SING C34 C35 no N 32 . 17710 UQ8 33 . SING C35 H35 no N 33 . 17710 UQ8 34 . SING C35 H35A no N 34 . 17710 UQ8 35 . SING C32 C33 no E 35 . 17710 UQ8 36 . SING C33 H33 no N 36 . 17710 UQ8 37 . SING C35 H35B no N 37 . 17710 UQ8 38 . SING C31 C32 no N 38 . 17710 UQ8 39 . SING C32 H32 no N 39 . 17710 UQ8 40 . SING C32 H32A no N 40 . 17710 UQ8 41 . SING C29 C31 no N 41 . 17710 UQ8 42 . SING C31 H31 no N 42 . 17710 UQ8 43 . SING C31 H31A no N 43 . 17710 UQ8 44 . DOUB C28 C29 no N 44 . 17710 UQ8 45 . SING C30 C29 no N 45 . 17710 UQ8 46 . SING C30 H30 no N 46 . 17710 UQ8 47 . SING C30 H30A no N 47 . 17710 UQ8 48 . SING C30 H30B no E 48 . 17710 UQ8 49 . SING C27 C28 no N 49 . 17710 UQ8 50 . SING C28 H28 no N 50 . 17710 UQ8 51 . SING C26 C27 no N 51 . 17710 UQ8 52 . SING C27 H27 no N 52 . 17710 UQ8 53 . SING C27 H27A no N 53 . 17710 UQ8 54 . SING C24 C26 no N 54 . 17710 UQ8 55 . SING C26 H26 no N 55 . 17710 UQ8 56 . SING C26 H26A no N 56 . 17710 UQ8 57 . DOUB C23 C24 no N 57 . 17710 UQ8 58 . SING C24 C25 no N 58 . 17710 UQ8 59 . SING C25 H25 no N 59 . 17710 UQ8 60 . SING C25 H25A no N 60 . 17710 UQ8 61 . SING C25 H25B no E 61 . 17710 UQ8 62 . SING C22 C23 no N 62 . 17710 UQ8 63 . SING C23 H23 no N 63 . 17710 UQ8 64 . SING C21 C22 no N 64 . 17710 UQ8 65 . SING C22 H22 no N 65 . 17710 UQ8 66 . SING C22 H22A no N 66 . 17710 UQ8 67 . SING C19 C21 no N 67 . 17710 UQ8 68 . SING C21 H21 no N 68 . 17710 UQ8 69 . SING C21 H21A no N 69 . 17710 UQ8 70 . SING C20 C19 no N 70 . 17710 UQ8 71 . DOUB C18 C19 no N 71 . 17710 UQ8 72 . SING C20 H20 no N 72 . 17710 UQ8 73 . SING C20 H20A no N 73 . 17710 UQ8 74 . SING C20 H20B no E 74 . 17710 UQ8 75 . SING C17 C18 no N 75 . 17710 UQ8 76 . SING C18 H18 no N 76 . 17710 UQ8 77 . SING C16 C17 no N 77 . 17710 UQ8 78 . SING C17 H17 no N 78 . 17710 UQ8 79 . SING C17 H17A no N 79 . 17710 UQ8 80 . SING C14 C16 no N 80 . 17710 UQ8 81 . SING C16 H16 no N 81 . 17710 UQ8 82 . SING C16 H16A no N 82 . 17710 UQ8 83 . DOUB C13 C14 no N 83 . 17710 UQ8 84 . SING C15 C14 no N 84 . 17710 UQ8 85 . SING C15 H15 no N 85 . 17710 UQ8 86 . SING C15 H15A no N 86 . 17710 UQ8 87 . SING C15 H15B no E 87 . 17710 UQ8 88 . SING C12 C13 no N 88 . 17710 UQ8 89 . SING C13 H13 no N 89 . 17710 UQ8 90 . SING C11 C12 no N 90 . 17710 UQ8 91 . SING C12 H12 no N 91 . 17710 UQ8 92 . SING C12 H12A no N 92 . 17710 UQ8 93 . SING C9 C11 no N 93 . 17710 UQ8 94 . SING C11 H11 no N 94 . 17710 UQ8 95 . SING C11 H11A no N 95 . 17710 UQ8 96 . DOUB C8 C9 no N 96 . 17710 UQ8 97 . SING C10 C9 no N 97 . 17710 UQ8 98 . SING C10 H10 no N 98 . 17710 UQ8 99 . SING C10 H10A no N 99 . 17710 UQ8 100 . SING C10 H10B no E 100 . 17710 UQ8 101 . SING C7 C8 no N 101 . 17710 UQ8 102 . SING C8 H8 no N 102 . 17710 UQ8 103 . SING C6 C7 no N 103 . 17710 UQ8 104 . SING C7 H7 no N 104 . 17710 UQ8 105 . SING C7 H7A no N 105 . 17710 UQ8 106 . DOUB C1 C6 no N 106 . 17710 UQ8 107 . SING C5 C6 no N 107 . 17710 UQ8 108 . SING C2 C1 no N 108 . 17710 UQ8 109 . SING C1 C1M no N 109 . 17710 UQ8 110 . SING C1M H1M no N 110 . 17710 UQ8 111 . SING C1M H1MA no N 111 . 17710 UQ8 112 . SING C1M H1MB no N 112 . 17710 UQ8 113 . DOUB O2 C2 no N 113 . 17710 UQ8 114 . SING C3 C2 no N 114 . 17710 UQ8 115 . SING O3 C3 no N 115 . 17710 UQ8 116 . DOUB C3 C4 no N 116 . 17710 UQ8 117 . SING C3M O3 no N 117 . 17710 UQ8 118 . SING C3M H3M no N 118 . 17710 UQ8 119 . SING C3M H3MA no N 119 . 17710 UQ8 120 . SING C3M H3MB no N 120 . 17710 UQ8 121 . SING O4 C4 no N 121 . 17710 UQ8 122 . SING C4 C5 no N 122 . 17710 UQ8 123 . SING C4M O4 no N 123 . 17710 UQ8 124 . SING C4M H4M no N 124 . 17710 UQ8 125 . SING C4M H4MA no N 125 . 17710 UQ8 126 . SING C4M H4MB no N 126 . 17710 UQ8 127 . DOUB C5 O5 no N 127 . 17710 UQ8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17710 _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 DsbA '[U-100% 13C; U-100% 15N]' . . 1 $DsbA . . 15 . . mg . . . . 17710 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17710 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17710 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17710 _Sample.ID 2 _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 DsbA '[2-13C-glycerol; U-15N]' . . 1 $DsbA . . 10 . . mg . . . . 17710 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17710 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17710 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17710 _Sample.ID 3 _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 DsbA '[1,3-13C-glycerol; U-15N]' . . 1 $DsbA . . 10 . . mg . . . . 17710 3 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17710 3 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17710 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17710 _Sample.ID 4 _Sample.Type membrane _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]' . . 2 $DsbB . . 7 . . mg . . . . 17710 4 2 DDM 'natural abundance' . . . . . . 2 . . mg . . . . 17710 4 3 'E. coli lipids' 'natural abundance' . . . . . . 7 . . mg . . . . 17710 4 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17710 4 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17710 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 17710 _Sample.ID 5 _Sample.Type membrane _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 '[2-13C-glycerol; U-15N]' . . 2 $DsbB . . 5 . . mg . . . . 17710 5 2 DDM 'natural abundance' . . . . . . 2 . . mg . . . . 17710 5 3 'E. coli lipids' 'natural abundance' . . . . . . 7 . . mg . . . . 17710 5 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17710 5 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17710 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 17710 _Sample.ID 6 _Sample.Type membrane _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 '[1,3-13C-glycerol; U-15N]' . . 2 $DsbB . . 4 . . mg . . . . 17710 6 2 DDM 'natural abundance' . . . . . . 2 . . mg . . . . 17710 6 3 'E. coli lipids' 'natural abundance' . . . . . . 7 . . mg . . . . 17710 6 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17710 6 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17710 6 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 17710 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'DsbA samples' 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 17710 1 pressure 1 . atm 17710 1 temperature 270 . K 17710 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17710 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'DsbB samples' 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 7.8 . pH 17710 2 pressure 1 . atm 17710 2 temperature 261 . K 17710 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17710 _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 . . 17710 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17710 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17710 _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' . . 17710 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17710 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17710 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17710 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17710 3 'structure solution' 17710 3 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 17710 _Software.ID 4 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 17710 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17710 4 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17710 _Software.ID 5 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17710 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17710 5 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 17710 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17710 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17710 _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 . . . 17710 1 2 spectrometer_2 Varian VXRS . 500 . . . 17710 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 17710 _Experiment_list.ID 1 _Experiment_list.Details 'Chemical shifts assignments and CC correlations provide dihedral angle and distance restraints.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D CC DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 2 '2D CC DARR' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 3 '2D CC DARR' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 4 '2D CC DARR' no . . . . . . . . . . 4 $sample_4 solid . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 5 '2D CC DARR' no . . . . . . . . . . 5 $sample_5 solid . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 6 '2D CC DARR' no . . . . . . . . . . 6 $sample_6 solid . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 7 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 8 '3D NCACX' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 9 '3D NCACX' no . . . . . . . . . . 4 $sample_4 solid . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17710 1 10 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 11 '3D NCOCX' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 12 '3D NCOCX' no . . . . . . . . . . 4 $sample_4 solid . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17710 1 13 '3D CAN(CO)CX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 14 '3D CAN(CO)CX' no . . . . . . . . . . 4 $sample_4 solid . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 15 '3D CON(CA)CX' no . . . . . . . . . . 4 $sample_4 solid . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 16 '4D CANCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 17 '2D NC TEDOR' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17710 1 stop_ 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 17710 _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' . . . . . . . . 17710 1 N 15 DSS 'alkane carbons' . . . . ppm 40.48 external indirect 0.4029799 'separate solid-state NMR rotor' . . . . . . . . 17710 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 17710 _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 '2D CC DARR' . . . 17710 1 2 '2D CC DARR' . . . 17710 1 3 '2D CC DARR' . . . 17710 1 4 '2D CC DARR' . . . 17710 1 5 '2D CC DARR' . . . 17710 1 6 '2D CC DARR' . . . 17710 1 7 '3D NCACX' . . . 17710 1 8 '3D NCACX' . . . 17710 1 9 '3D NCACX' . . . 17710 1 10 '3D NCOCX' . . . 17710 1 11 '3D NCOCX' . . . 17710 1 12 '3D NCOCX' . . . 17710 1 13 '3D CAN(CO)CX' . . . 17710 1 14 '3D CAN(CO)CX' . . . 17710 1 15 '3D CON(CA)CX' . . . 17710 1 16 '4D CANCOCX' . . . 17710 1 17 '2D NC TEDOR' . . . 17710 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLN C C 13 179.954 0.185 . 1 . . . A 2 GLN C 10 17710 1 2 . 1 1 2 2 GLN CA C 13 59.812 0.122 . 1 . . . A 2 GLN CA 18 17710 1 3 . 1 1 2 2 GLN CB C 13 30.353 0.454 . 1 . . . A 2 GLN CB 8 17710 1 4 . 1 1 2 2 GLN CG C 13 31.470 0.255 . 1 . . . A 2 GLN CG 2 17710 1 5 . 1 1 2 2 GLN CD C 13 177.162 0.275 . 1 . . . A 2 GLN CD 3 17710 1 6 . 1 1 2 2 GLN N N 15 121.533 0.108 . 1 . . . A 2 GLN N 7 17710 1 7 . 1 1 3 3 TYR C C 13 177.449 0.227 . 1 . . . A 3 TYR C 5 17710 1 8 . 1 1 3 3 TYR CA C 13 58.391 0.214 . 1 . . . A 3 TYR CA 16 17710 1 9 . 1 1 3 3 TYR CB C 13 40.712 0.134 . 1 . . . A 3 TYR CB 3 17710 1 10 . 1 1 3 3 TYR N N 15 121.931 0.178 . 1 . . . A 3 TYR N 16 17710 1 11 . 1 1 4 4 GLU C C 13 174.487 0.178 . 1 . . . A 4 GLU C 6 17710 1 12 . 1 1 4 4 GLU CA C 13 55.358 0.353 . 1 . . . A 4 GLU CA 13 17710 1 13 . 1 1 4 4 GLU CB C 13 33.976 0.246 . 1 . . . A 4 GLU CB 7 17710 1 14 . 1 1 4 4 GLU CG C 13 36.942 0.300 . 1 . . . A 4 GLU CG 1 17710 1 15 . 1 1 4 4 GLU N N 15 116.645 0.312 . 1 . . . A 4 GLU N 11 17710 1 16 . 1 1 5 5 ASP C C 13 175.591 0.246 . 1 . . . A 5 ASP C 3 17710 1 17 . 1 1 5 5 ASP CA C 13 55.165 0.214 . 1 . . . A 5 ASP CA 16 17710 1 18 . 1 1 5 5 ASP CB C 13 41.150 0.212 . 1 . . . A 5 ASP CB 3 17710 1 19 . 1 1 5 5 ASP CG C 13 179.672 0.300 . 1 . . . A 5 ASP CG 1 17710 1 20 . 1 1 5 5 ASP N N 15 125.902 0.309 . 1 . . . A 5 ASP N 13 17710 1 21 . 1 1 6 6 GLY C C 13 173.425 0.202 . 1 . . . A 6 GLY C 10 17710 1 22 . 1 1 6 6 GLY CA C 13 45.008 0.160 . 1 . . . A 6 GLY CA 22 17710 1 23 . 1 1 6 6 GLY N N 15 116.973 0.172 . 1 . . . A 6 GLY N 10 17710 1 24 . 1 1 7 7 LYS C C 13 175.588 0.070 . 1 . . . A 7 LYS C 10 17710 1 25 . 1 1 7 7 LYS CA C 13 57.110 0.224 . 1 . . . A 7 LYS CA 13 17710 1 26 . 1 1 7 7 LYS CB C 13 32.253 0.210 . 1 . . . A 7 LYS CB 5 17710 1 27 . 1 1 7 7 LYS CG C 13 25.391 0.300 . 1 . . . A 7 LYS CG 1 17710 1 28 . 1 1 7 7 LYS N N 15 122.354 0.515 . 1 . . . A 7 LYS N 13 17710 1 29 . 1 1 8 8 GLN C C 13 174.189 0.125 . 1 . . . A 8 GLN C 11 17710 1 30 . 1 1 8 8 GLN CA C 13 59.511 0.149 . 1 . . . A 8 GLN CA 15 17710 1 31 . 1 1 8 8 GLN CB C 13 27.197 0.079 . 1 . . . A 8 GLN CB 9 17710 1 32 . 1 1 8 8 GLN CG C 13 34.205 0.082 . 1 . . . A 8 GLN CG 4 17710 1 33 . 1 1 8 8 GLN CD C 13 179.655 0.300 . 1 . . . A 8 GLN CD 1 17710 1 34 . 1 1 8 8 GLN N N 15 115.549 0.287 . 1 . . . A 8 GLN N 17 17710 1 35 . 1 1 9 9 TYR C C 13 172.240 0.144 . 1 . . . A 9 TYR C 20 17710 1 36 . 1 1 9 9 TYR CA C 13 55.156 0.172 . 1 . . . A 9 TYR CA 26 17710 1 37 . 1 1 9 9 TYR CB C 13 41.288 0.056 . 1 . . . A 9 TYR CB 5 17710 1 38 . 1 1 9 9 TYR CG C 13 128.358 0.048 . 1 . . . A 9 TYR CG 4 17710 1 39 . 1 1 9 9 TYR CD1 C 13 132.719 0.300 . 3 . . . A 9 TYR CD1 1 17710 1 40 . 1 1 9 9 TYR CD2 C 13 132.397 0.300 . 3 . . . A 9 TYR CD2 1 17710 1 41 . 1 1 9 9 TYR CE1 C 13 117.180 0.256 . 3 . . . A 9 TYR CE1 2 17710 1 42 . 1 1 9 9 TYR CZ C 13 157.998 0.300 . 1 . . . A 9 TYR CZ 1 17710 1 43 . 1 1 9 9 TYR N N 15 111.793 0.165 . 1 . . . A 9 TYR N 21 17710 1 44 . 1 1 10 10 THR C C 13 174.550 0.167 . 1 . . . A 10 THR C 15 17710 1 45 . 1 1 10 10 THR CA C 13 60.350 0.134 . 1 . . . A 10 THR CA 34 17710 1 46 . 1 1 10 10 THR CB C 13 71.600 0.060 . 1 . . . A 10 THR CB 26 17710 1 47 . 1 1 10 10 THR CG2 C 13 22.208 0.063 . 1 . . . A 10 THR CG2 18 17710 1 48 . 1 1 10 10 THR N N 15 111.789 0.164 . 1 . . . A 10 THR N 32 17710 1 49 . 1 1 11 11 THR C C 13 175.409 0.122 . 1 . . . A 11 THR C 21 17710 1 50 . 1 1 11 11 THR CA C 13 62.856 0.160 . 1 . . . A 11 THR CA 39 17710 1 51 . 1 1 11 11 THR CB C 13 69.720 0.122 . 1 . . . A 11 THR CB 18 17710 1 52 . 1 1 11 11 THR CG2 C 13 21.703 0.120 . 1 . . . A 11 THR CG2 18 17710 1 53 . 1 1 11 11 THR N N 15 121.004 0.198 . 1 . . . A 11 THR N 22 17710 1 54 . 1 1 12 12 LEU C C 13 177.517 0.122 . 1 . . . A 12 LEU C 13 17710 1 55 . 1 1 12 12 LEU CA C 13 55.898 0.164 . 1 . . . A 12 LEU CA 34 17710 1 56 . 1 1 12 12 LEU CB C 13 41.632 0.124 . 1 . . . A 12 LEU CB 25 17710 1 57 . 1 1 12 12 LEU CG C 13 28.705 0.139 . 1 . . . A 12 LEU CG 24 17710 1 58 . 1 1 12 12 LEU CD1 C 13 24.701 0.151 . 2 . . . A 12 LEU CD1 6 17710 1 59 . 1 1 12 12 LEU CD2 C 13 23.566 0.028 . 2 . . . A 12 LEU CD2 2 17710 1 60 . 1 1 12 12 LEU N N 15 129.283 0.161 . 1 . . . A 12 LEU N 37 17710 1 61 . 1 1 13 13 GLU C C 13 176.812 0.133 . 1 . . . A 13 GLU C 10 17710 1 62 . 1 1 13 13 GLU CA C 13 58.583 0.168 . 1 . . . A 13 GLU CA 21 17710 1 63 . 1 1 13 13 GLU CB C 13 29.911 0.093 . 1 . . . A 13 GLU CB 5 17710 1 64 . 1 1 13 13 GLU CG C 13 32.483 0.300 . 1 . . . A 13 GLU CG 1 17710 1 65 . 1 1 13 13 GLU N N 15 123.334 0.188 . 1 . . . A 13 GLU N 20 17710 1 66 . 1 1 14 14 LYS C C 13 172.534 0.179 . 1 . . . A 14 LYS C 31 17710 1 67 . 1 1 14 14 LYS CA C 13 52.353 0.139 . 1 . . . A 14 LYS CA 38 17710 1 68 . 1 1 14 14 LYS CB C 13 32.877 0.115 . 1 . . . A 14 LYS CB 17 17710 1 69 . 1 1 14 14 LYS CG C 13 24.524 0.069 . 1 . . . A 14 LYS CG 6 17710 1 70 . 1 1 14 14 LYS N N 15 117.806 0.150 . 1 . . . A 14 LYS N 20 17710 1 71 . 1 1 15 15 PRO C C 13 176.485 0.126 . 1 . . . A 15 PRO C 9 17710 1 72 . 1 1 15 15 PRO CA C 13 62.555 0.152 . 1 . . . A 15 PRO CA 40 17710 1 73 . 1 1 15 15 PRO CB C 13 32.719 0.081 . 1 . . . A 15 PRO CB 20 17710 1 74 . 1 1 15 15 PRO CG C 13 27.333 0.097 . 1 . . . A 15 PRO CG 10 17710 1 75 . 1 1 15 15 PRO CD C 13 50.855 0.162 . 1 . . . A 15 PRO CD 41 17710 1 76 . 1 1 15 15 PRO N N 15 135.702 0.177 . 1 . . . A 15 PRO N 54 17710 1 77 . 1 1 16 16 VAL C C 13 176.119 0.099 . 1 . . . A 16 VAL C 25 17710 1 78 . 1 1 16 16 VAL CA C 13 61.508 0.114 . 1 . . . A 16 VAL CA 40 17710 1 79 . 1 1 16 16 VAL CB C 13 32.798 0.096 . 1 . . . A 16 VAL CB 26 17710 1 80 . 1 1 16 16 VAL CG1 C 13 21.629 0.105 . 2 . . . A 16 VAL CG1 19 17710 1 81 . 1 1 16 16 VAL CG2 C 13 21.592 0.066 . 2 . . . A 16 VAL CG2 9 17710 1 82 . 1 1 16 16 VAL N N 15 123.418 0.158 . 1 . . . A 16 VAL N 24 17710 1 83 . 1 1 17 17 ALA C C 13 179.038 0.095 . 1 . . . A 17 ALA C 19 17710 1 84 . 1 1 17 17 ALA CA C 13 52.560 0.176 . 1 . . . A 17 ALA CA 44 17710 1 85 . 1 1 17 17 ALA CB C 13 18.906 0.068 . 1 . . . A 17 ALA CB 15 17710 1 86 . 1 1 17 17 ALA N N 15 132.349 0.189 . 1 . . . A 17 ALA N 39 17710 1 87 . 1 1 18 18 GLY C C 13 174.010 0.210 . 1 . . . A 18 GLY C 9 17710 1 88 . 1 1 18 18 GLY CA C 13 45.806 0.149 . 1 . . . A 18 GLY CA 33 17710 1 89 . 1 1 18 18 GLY N N 15 110.894 0.240 . 1 . . . A 18 GLY N 22 17710 1 90 . 1 1 19 19 ALA C C 13 175.218 0.139 . 1 . . . A 19 ALA C 23 17710 1 91 . 1 1 19 19 ALA CA C 13 50.520 0.133 . 1 . . . A 19 ALA CA 40 17710 1 92 . 1 1 19 19 ALA CB C 13 17.333 0.130 . 1 . . . A 19 ALA CB 20 17710 1 93 . 1 1 19 19 ALA N N 15 122.290 0.157 . 1 . . . A 19 ALA N 17 17710 1 94 . 1 1 20 20 PRO C C 13 175.826 0.225 . 1 . . . A 20 PRO C 5 17710 1 95 . 1 1 20 20 PRO CA C 13 62.516 0.176 . 1 . . . A 20 PRO CA 28 17710 1 96 . 1 1 20 20 PRO CB C 13 31.699 0.212 . 1 . . . A 20 PRO CB 15 17710 1 97 . 1 1 20 20 PRO CG C 13 27.822 0.066 . 1 . . . A 20 PRO CG 8 17710 1 98 . 1 1 20 20 PRO CD C 13 50.232 0.180 . 1 . . . A 20 PRO CD 31 17710 1 99 . 1 1 20 20 PRO N N 15 134.274 0.208 . 1 . . . A 20 PRO N 30 17710 1 100 . 1 1 21 21 GLN C C 13 176.816 0.177 . 1 . . . A 21 GLN C 5 17710 1 101 . 1 1 21 21 GLN CA C 13 60.100 0.166 . 1 . . . A 21 GLN CA 17 17710 1 102 . 1 1 21 21 GLN CB C 13 29.803 0.083 . 1 . . . A 21 GLN CB 4 17710 1 103 . 1 1 21 21 GLN CG C 13 32.109 0.300 . 1 . . . A 21 GLN CG 2 17710 1 104 . 1 1 21 21 GLN N N 15 121.726 0.251 . 1 . . . A 21 GLN N 14 17710 1 105 . 1 1 22 22 VAL C C 13 172.994 0.171 . 1 . . . A 22 VAL C 19 17710 1 106 . 1 1 22 22 VAL CA C 13 62.758 0.197 . 1 . . . A 22 VAL CA 31 17710 1 107 . 1 1 22 22 VAL CB C 13 33.940 0.124 . 1 . . . A 22 VAL CB 28 17710 1 108 . 1 1 22 22 VAL CG1 C 13 22.868 0.087 . 2 . . . A 22 VAL CG1 11 17710 1 109 . 1 1 22 22 VAL CG2 C 13 21.388 0.152 . 2 . . . A 22 VAL CG2 12 17710 1 110 . 1 1 22 22 VAL N N 15 115.989 0.221 . 1 . . . A 22 VAL N 18 17710 1 111 . 1 1 23 23 LEU C C 13 173.441 0.162 . 1 . . . A 23 LEU C 16 17710 1 112 . 1 1 23 23 LEU CA C 13 52.778 0.143 . 1 . . . A 23 LEU CA 38 17710 1 113 . 1 1 23 23 LEU CB C 13 46.118 0.132 . 1 . . . A 23 LEU CB 30 17710 1 114 . 1 1 23 23 LEU CG C 13 26.682 0.139 . 1 . . . A 23 LEU CG 24 17710 1 115 . 1 1 23 23 LEU CD1 C 13 22.680 0.300 . 2 . . . A 23 LEU CD1 1 17710 1 116 . 1 1 23 23 LEU CD2 C 13 22.680 0.300 . 2 . . . A 23 LEU CD2 1 17710 1 117 . 1 1 23 23 LEU N N 15 128.930 0.194 . 1 . . . A 23 LEU N 34 17710 1 118 . 1 1 24 24 GLU C C 13 178.009 0.119 . 1 . . . A 24 GLU C 4 17710 1 119 . 1 1 24 24 GLU CA C 13 57.623 0.152 . 1 . . . A 24 GLU CA 12 17710 1 120 . 1 1 24 24 GLU CB C 13 40.077 0.290 . 1 . . . A 24 GLU CB 6 17710 1 121 . 1 1 24 24 GLU CD C 13 179.469 0.300 . 1 . . . A 24 GLU CD 1 17710 1 122 . 1 1 24 24 GLU N N 15 128.008 0.202 . 1 . . . A 24 GLU N 16 17710 1 123 . 1 1 25 25 PHE C C 13 178.752 0.300 . 1 . . . A 25 PHE C 1 17710 1 124 . 1 1 25 25 PHE CA C 13 56.398 0.210 . 1 . . . A 25 PHE CA 6 17710 1 125 . 1 1 25 25 PHE CG C 13 139.839 0.026 . 1 . . . A 25 PHE CG 5 17710 1 126 . 1 1 25 25 PHE N N 15 121.043 0.471 . 1 . . . A 25 PHE N 3 17710 1 127 . 1 1 26 26 PHE C C 13 170.769 0.187 . 1 . . . A 26 PHE C 17 17710 1 128 . 1 1 26 26 PHE CA C 13 54.966 0.091 . 1 . . . A 26 PHE CA 17 17710 1 129 . 1 1 26 26 PHE CB C 13 43.263 0.393 . 1 . . . A 26 PHE CB 4 17710 1 130 . 1 1 26 26 PHE CG C 13 136.412 0.054 . 1 . . . A 26 PHE CG 7 17710 1 131 . 1 1 26 26 PHE CZ C 13 129.304 0.300 . 1 . . . A 26 PHE CZ 1 17710 1 132 . 1 1 26 26 PHE N N 15 119.901 0.095 . 1 . . . A 26 PHE N 4 17710 1 133 . 1 1 27 27 SER C C 13 177.377 0.105 . 1 . . . A 27 SER C 15 17710 1 134 . 1 1 27 27 SER CA C 13 54.797 0.122 . 1 . . . A 27 SER CA 30 17710 1 135 . 1 1 27 27 SER CB C 13 64.576 0.116 . 1 . . . A 27 SER CB 16 17710 1 136 . 1 1 27 27 SER N N 15 108.927 0.160 . 1 . . . A 27 SER N 22 17710 1 137 . 1 1 28 28 PHE C C 13 176.480 0.181 . 1 . . . A 28 PHE C 9 17710 1 138 . 1 1 28 28 PHE CA C 13 63.007 0.230 . 1 . . . A 28 PHE CA 28 17710 1 139 . 1 1 28 28 PHE CB C 13 38.512 0.081 . 1 . . . A 28 PHE CB 2 17710 1 140 . 1 1 28 28 PHE CG C 13 139.331 0.049 . 1 . . . A 28 PHE CG 6 17710 1 141 . 1 1 28 28 PHE CD1 C 13 132.220 0.300 . 3 . . . A 28 PHE CD1 1 17710 1 142 . 1 1 28 28 PHE CD2 C 13 132.220 0.300 . 3 . . . A 28 PHE CD2 1 17710 1 143 . 1 1 28 28 PHE N N 15 131.706 0.150 . 1 . . . A 28 PHE N 23 17710 1 144 . 1 1 29 29 PHE C C 13 175.700 0.161 . 1 . . . A 29 PHE C 5 17710 1 145 . 1 1 29 29 PHE CA C 13 59.499 0.194 . 1 . . . A 29 PHE CA 14 17710 1 146 . 1 1 29 29 PHE CB C 13 44.162 0.293 . 1 . . . A 29 PHE CB 2 17710 1 147 . 1 1 29 29 PHE CG C 13 139.902 0.076 . 1 . . . A 29 PHE CG 3 17710 1 148 . 1 1 29 29 PHE CD1 C 13 131.150 0.300 . 3 . . . A 29 PHE CD1 1 17710 1 149 . 1 1 29 29 PHE CD2 C 13 131.150 0.300 . 3 . . . A 29 PHE CD2 1 17710 1 150 . 1 1 29 29 PHE N N 15 116.018 0.220 . 1 . . . A 29 PHE N 14 17710 1 151 . 1 1 30 30 CYS C C 13 174.183 0.300 . 1 . . . A 30 CYS C 1 17710 1 152 . 1 1 30 30 CYS CA C 13 52.828 0.250 . 1 . . . A 30 CYS CA 5 17710 1 153 . 1 1 30 30 CYS CB C 13 31.492 0.063 . 1 . . . A 30 CYS CB 4 17710 1 154 . 1 1 30 30 CYS N N 15 120.190 0.348 . 1 . . . A 30 CYS N 4 17710 1 155 . 1 1 31 31 PRO C C 13 181.012 0.137 . 1 . . . A 31 PRO C 8 17710 1 156 . 1 1 31 31 PRO CA C 13 65.944 0.177 . 1 . . . A 31 PRO CA 29 17710 1 157 . 1 1 31 31 PRO CB C 13 31.751 0.073 . 1 . . . A 31 PRO CB 10 17710 1 158 . 1 1 31 31 PRO CG C 13 27.958 0.110 . 1 . . . A 31 PRO CG 14 17710 1 159 . 1 1 31 31 PRO CD C 13 49.075 0.118 . 1 . . . A 31 PRO CD 29 17710 1 160 . 1 1 31 31 PRO N N 15 133.968 0.205 . 1 . . . A 31 PRO N 21 17710 1 161 . 1 1 32 32 HIS C C 13 177.770 0.082 . 1 . . . A 32 HIS C 3 17710 1 162 . 1 1 32 32 HIS CA C 13 58.408 0.365 . 1 . . . A 32 HIS CA 12 17710 1 163 . 1 1 32 32 HIS CB C 13 29.624 0.179 . 1 . . . A 32 HIS CB 4 17710 1 164 . 1 1 32 32 HIS N N 15 120.160 0.196 . 1 . . . A 32 HIS N 14 17710 1 165 . 1 1 34 34 TYR C C 13 176.474 0.154 . 1 . . . A 34 TYR C 4 17710 1 166 . 1 1 34 34 TYR CA C 13 63.002 0.238 . 1 . . . A 34 TYR CA 7 17710 1 167 . 1 1 34 34 TYR CB C 13 37.976 0.160 . 1 . . . A 34 TYR CB 3 17710 1 168 . 1 1 34 34 TYR N N 15 122.161 0.218 . 1 . . . A 34 TYR N 6 17710 1 169 . 1 1 35 35 GLN C C 13 176.702 0.305 . 1 . . . A 35 GLN C 4 17710 1 170 . 1 1 35 35 GLN CA C 13 58.900 0.152 . 1 . . . A 35 GLN CA 8 17710 1 171 . 1 1 35 35 GLN CB C 13 31.424 0.124 . 1 . . . A 35 GLN CB 3 17710 1 172 . 1 1 35 35 GLN CD C 13 177.667 0.300 . 1 . . . A 35 GLN CD 1 17710 1 173 . 1 1 35 35 GLN N N 15 120.731 0.213 . 1 . . . A 35 GLN N 7 17710 1 174 . 1 1 36 36 PHE C C 13 177.010 0.312 . 1 . . . A 36 PHE C 3 17710 1 175 . 1 1 36 36 PHE CA C 13 60.013 0.111 . 1 . . . A 36 PHE CA 5 17710 1 176 . 1 1 36 36 PHE CB C 13 38.594 0.300 . 1 . . . A 36 PHE CB 1 17710 1 177 . 1 1 36 36 PHE N N 15 121.476 0.200 . 1 . . . A 36 PHE N 6 17710 1 178 . 1 1 37 37 GLU C C 13 177.937 0.137 . 1 . . . A 37 GLU C 5 17710 1 179 . 1 1 37 37 GLU CA C 13 58.356 0.197 . 1 . . . A 37 GLU CA 14 17710 1 180 . 1 1 37 37 GLU CB C 13 28.114 0.044 . 1 . . . A 37 GLU CB 10 17710 1 181 . 1 1 37 37 GLU CG C 13 34.714 0.300 . 1 . . . A 37 GLU CG 1 17710 1 182 . 1 1 37 37 GLU N N 15 116.418 0.287 . 1 . . . A 37 GLU N 7 17710 1 183 . 1 1 38 38 GLU C C 13 178.840 0.300 . 1 . . . A 38 GLU C 1 17710 1 184 . 1 1 38 38 GLU CA C 13 59.519 0.249 . 1 . . . A 38 GLU CA 6 17710 1 185 . 1 1 38 38 GLU CB C 13 30.795 0.300 . 1 . . . A 38 GLU CB 1 17710 1 186 . 1 1 38 38 GLU N N 15 119.304 0.151 . 1 . . . A 38 GLU N 9 17710 1 187 . 1 1 39 39 VAL C C 13 176.790 0.147 . 1 . . . A 39 VAL C 5 17710 1 188 . 1 1 39 39 VAL CA C 13 63.935 0.235 . 1 . . . A 39 VAL CA 20 17710 1 189 . 1 1 39 39 VAL CB C 13 32.650 0.055 . 1 . . . A 39 VAL CB 11 17710 1 190 . 1 1 39 39 VAL CG1 C 13 20.944 0.112 . 2 . . . A 39 VAL CG1 8 17710 1 191 . 1 1 39 39 VAL N N 15 116.542 0.167 . 1 . . . A 39 VAL N 8 17710 1 192 . 1 1 40 40 LEU C C 13 176.162 0.119 . 1 . . . A 40 LEU C 4 17710 1 193 . 1 1 40 40 LEU CA C 13 55.238 0.108 . 1 . . . A 40 LEU CA 13 17710 1 194 . 1 1 40 40 LEU CB C 13 42.058 0.058 . 1 . . . A 40 LEU CB 8 17710 1 195 . 1 1 40 40 LEU CG C 13 27.192 0.110 . 1 . . . A 40 LEU CG 6 17710 1 196 . 1 1 40 40 LEU CD1 C 13 25.918 0.300 . 2 . . . A 40 LEU CD1 1 17710 1 197 . 1 1 40 40 LEU CD2 C 13 25.918 0.300 . 2 . . . A 40 LEU CD2 1 17710 1 198 . 1 1 40 40 LEU N N 15 114.948 0.243 . 1 . . . A 40 LEU N 13 17710 1 199 . 1 1 41 41 HIS N N 15 120.229 0.070 . 1 . . . A 41 HIS N 3 17710 1 200 . 1 1 42 42 ILE CA C 13 65.127 0.091 . 1 . . . A 42 ILE CA 8 17710 1 201 . 1 1 42 42 ILE CB C 13 35.681 0.073 . 1 . . . A 42 ILE CB 8 17710 1 202 . 1 1 42 42 ILE CG1 C 13 26.987 0.068 . 1 . . . A 42 ILE CG1 6 17710 1 203 . 1 1 42 42 ILE CG2 C 13 17.001 0.300 . 1 . . . A 42 ILE CG2 1 17710 1 204 . 1 1 42 42 ILE CD1 C 13 9.690 0.188 . 1 . . . A 42 ILE CD1 6 17710 1 205 . 1 1 43 43 SER CA C 13 61.412 0.300 . 1 . . . A 43 SER CA 1 17710 1 206 . 1 1 43 43 SER CB C 13 62.882 0.300 . 1 . . . A 43 SER CB 1 17710 1 207 . 1 1 46 46 VAL C C 13 178.031 0.118 . 1 . . . A 46 VAL C 4 17710 1 208 . 1 1 46 46 VAL CA C 13 66.878 0.036 . 1 . . . A 46 VAL CA 2 17710 1 209 . 1 1 46 46 VAL CB C 13 31.908 0.111 . 1 . . . A 46 VAL CB 3 17710 1 210 . 1 1 46 46 VAL CG1 C 13 24.293 0.192 . 2 . . . A 46 VAL CG1 2 17710 1 211 . 1 1 46 46 VAL CG2 C 13 22.493 0.300 . 2 . . . A 46 VAL CG2 1 17710 1 212 . 1 1 47 47 LYS C C 13 179.265 0.104 . 1 . . . A 47 LYS C 6 17710 1 213 . 1 1 47 47 LYS CA C 13 60.218 0.139 . 1 . . . A 47 LYS CA 11 17710 1 214 . 1 1 47 47 LYS CB C 13 32.712 0.146 . 1 . . . A 47 LYS CB 5 17710 1 215 . 1 1 47 47 LYS CG C 13 25.339 0.191 . 1 . . . A 47 LYS CG 5 17710 1 216 . 1 1 47 47 LYS N N 15 119.820 0.286 . 1 . . . A 47 LYS N 11 17710 1 217 . 1 1 48 48 LYS C C 13 177.560 0.133 . 1 . . . A 48 LYS C 5 17710 1 218 . 1 1 48 48 LYS CA C 13 58.623 0.220 . 1 . . . A 48 LYS CA 12 17710 1 219 . 1 1 48 48 LYS CB C 13 32.982 0.046 . 1 . . . A 48 LYS CB 8 17710 1 220 . 1 1 48 48 LYS N N 15 115.101 0.185 . 1 . . . A 48 LYS N 12 17710 1 221 . 1 1 49 49 LYS CA C 13 55.675 0.037 . 1 . . . A 49 LYS CA 2 17710 1 222 . 1 1 49 49 LYS N N 15 116.779 0.258 . 1 . . . A 49 LYS N 4 17710 1 223 . 1 1 50 50 LEU C C 13 174.334 0.071 . 1 . . . A 50 LEU C 8 17710 1 224 . 1 1 50 50 LEU CA C 13 52.756 0.148 . 1 . . . A 50 LEU CA 10 17710 1 225 . 1 1 50 50 LEU CB C 13 44.011 2.289 . 1 . . . A 50 LEU CB 7 17710 1 226 . 1 1 50 50 LEU CG C 13 25.808 0.034 . 1 . . . A 50 LEU CG 3 17710 1 227 . 1 1 50 50 LEU N N 15 120.559 0.118 . 1 . . . A 50 LEU N 7 17710 1 228 . 1 1 51 51 PRO C C 13 174.257 0.300 . 1 . . . A 51 PRO C 1 17710 1 229 . 1 1 51 51 PRO CA C 13 66.248 0.155 . 1 . . . A 51 PRO CA 18 17710 1 230 . 1 1 51 51 PRO CB C 13 32.675 0.077 . 1 . . . A 51 PRO CB 5 17710 1 231 . 1 1 51 51 PRO CG C 13 27.966 0.037 . 1 . . . A 51 PRO CG 3 17710 1 232 . 1 1 51 51 PRO CD C 13 52.437 0.156 . 1 . . . A 51 PRO CD 19 17710 1 233 . 1 1 51 51 PRO N N 15 153.632 0.300 . 1 . . . A 51 PRO N 16 17710 1 234 . 1 1 52 52 GLU C C 13 180.146 0.021 . 1 . . . A 52 GLU C 2 17710 1 235 . 1 1 52 52 GLU CA C 13 59.206 0.027 . 1 . . . A 52 GLU CA 2 17710 1 236 . 1 1 52 52 GLU CB C 13 28.181 0.300 . 1 . . . A 52 GLU CB 1 17710 1 237 . 1 1 53 53 GLY C C 13 174.137 0.253 . 1 . . . A 53 GLY C 4 17710 1 238 . 1 1 53 53 GLY CA C 13 45.540 0.256 . 1 . . . A 53 GLY CA 9 17710 1 239 . 1 1 53 53 GLY N N 15 110.824 0.149 . 1 . . . A 53 GLY N 5 17710 1 240 . 1 1 54 54 VAL C C 13 174.409 0.300 . 1 . . . A 54 VAL C 1 17710 1 241 . 1 1 54 54 VAL CA C 13 62.540 0.133 . 1 . . . A 54 VAL CA 17 17710 1 242 . 1 1 54 54 VAL CB C 13 31.851 0.063 . 1 . . . A 54 VAL CB 11 17710 1 243 . 1 1 54 54 VAL CG1 C 13 22.273 0.300 . 2 . . . A 54 VAL CG1 1 17710 1 244 . 1 1 54 54 VAL CG2 C 13 21.719 0.300 . 2 . . . A 54 VAL CG2 1 17710 1 245 . 1 1 54 54 VAL N N 15 121.680 0.038 . 1 . . . A 54 VAL N 7 17710 1 246 . 1 1 56 56 MET C C 13 175.415 0.110 . 1 . . . A 56 MET C 2 17710 1 247 . 1 1 56 56 MET CA C 13 54.752 0.115 . 1 . . . A 56 MET CA 2 17710 1 248 . 1 1 57 57 THR C C 13 171.914 0.300 . 1 . . . A 57 THR C 1 17710 1 249 . 1 1 57 57 THR CA C 13 62.911 0.138 . 1 . . . A 57 THR CA 12 17710 1 250 . 1 1 57 57 THR CB C 13 70.384 0.138 . 1 . . . A 57 THR CB 12 17710 1 251 . 1 1 57 57 THR CG2 C 13 22.597 0.057 . 1 . . . A 57 THR CG2 6 17710 1 252 . 1 1 57 57 THR N N 15 122.242 0.457 . 1 . . . A 57 THR N 3 17710 1 253 . 1 1 58 58 LYS C C 13 173.887 0.300 . 1 . . . A 58 LYS C 1 17710 1 254 . 1 1 58 58 LYS CA C 13 54.935 0.100 . 1 . . . A 58 LYS CA 7 17710 1 255 . 1 1 58 58 LYS CB C 13 34.321 0.188 . 1 . . . A 58 LYS CB 5 17710 1 256 . 1 1 58 58 LYS N N 15 131.457 0.300 . 1 . . . A 58 LYS N 1 17710 1 257 . 1 1 59 59 TYR C C 13 173.165 0.187 . 1 . . . A 59 TYR C 10 17710 1 258 . 1 1 59 59 TYR CA C 13 52.128 0.229 . 1 . . . A 59 TYR CA 10 17710 1 259 . 1 1 59 59 TYR CB C 13 40.966 0.015 . 1 . . . A 59 TYR CB 2 17710 1 260 . 1 1 59 59 TYR CG C 13 129.610 0.556 . 1 . . . A 59 TYR CG 5 17710 1 261 . 1 1 59 59 TYR CD1 C 13 131.738 0.300 . 3 . . . A 59 TYR CD1 1 17710 1 262 . 1 1 59 59 TYR CD2 C 13 130.835 0.300 . 3 . . . A 59 TYR CD2 1 17710 1 263 . 1 1 59 59 TYR N N 15 124.757 0.220 . 1 . . . A 59 TYR N 2 17710 1 264 . 1 1 60 60 HIS C C 13 174.936 0.181 . 1 . . . A 60 HIS C 12 17710 1 265 . 1 1 60 60 HIS CA C 13 56.165 0.156 . 1 . . . A 60 HIS CA 19 17710 1 266 . 1 1 60 60 HIS CB C 13 30.614 0.223 . 1 . . . A 60 HIS CB 6 17710 1 267 . 1 1 60 60 HIS CG C 13 128.168 0.144 . 1 . . . A 60 HIS CG 5 17710 1 268 . 1 1 60 60 HIS CE1 C 13 138.941 0.300 . 1 . . . A 60 HIS CE1 1 17710 1 269 . 1 1 60 60 HIS N N 15 123.425 0.121 . 1 . . . A 60 HIS N 17 17710 1 270 . 1 1 61 61 VAL C C 13 175.606 0.327 . 1 . . . A 61 VAL C 7 17710 1 271 . 1 1 61 61 VAL CA C 13 57.874 0.197 . 1 . . . A 61 VAL CA 14 17710 1 272 . 1 1 61 61 VAL CB C 13 34.334 0.136 . 1 . . . A 61 VAL CB 11 17710 1 273 . 1 1 61 61 VAL N N 15 111.497 0.249 . 1 . . . A 61 VAL N 11 17710 1 274 . 1 1 62 62 ASN CA C 13 55.376 0.191 . 1 . . . A 62 ASN CA 3 17710 1 275 . 1 1 62 62 ASN N N 15 122.885 0.125 . 1 . . . A 62 ASN N 7 17710 1 276 . 1 1 63 63 PHE CA C 13 58.004 0.032 . 1 . . . A 63 PHE CA 3 17710 1 277 . 1 1 63 63 PHE CG C 13 138.209 0.081 . 1 . . . A 63 PHE CG 3 17710 1 278 . 1 1 63 63 PHE N N 15 111.082 0.300 . 1 . . . A 63 PHE N 1 17710 1 279 . 1 1 64 64 MET CA C 13 56.112 0.300 . 1 . . . A 64 MET CA 1 17710 1 280 . 1 1 64 64 MET CB C 13 32.203 0.300 . 1 . . . A 64 MET CB 1 17710 1 281 . 1 1 65 65 GLY CA C 13 47.440 0.213 . 1 . . . A 65 GLY CA 5 17710 1 282 . 1 1 65 65 GLY N N 15 111.309 0.308 . 1 . . . A 65 GLY N 2 17710 1 283 . 1 1 66 66 GLY C C 13 176.901 0.111 . 1 . . . A 66 GLY C 6 17710 1 284 . 1 1 66 66 GLY CA C 13 45.656 0.142 . 1 . . . A 66 GLY CA 4 17710 1 285 . 1 1 66 66 GLY N N 15 109.222 0.300 . 1 . . . A 66 GLY N 1 17710 1 286 . 1 1 67 67 ASP C C 13 177.906 0.248 . 1 . . . A 67 ASP C 3 17710 1 287 . 1 1 67 67 ASP CA C 13 57.649 0.161 . 1 . . . A 67 ASP CA 7 17710 1 288 . 1 1 67 67 ASP CB C 13 39.856 0.051 . 1 . . . A 67 ASP CB 6 17710 1 289 . 1 1 67 67 ASP CG C 13 176.123 0.620 . 1 . . . A 67 ASP CG 2 17710 1 290 . 1 1 67 67 ASP N N 15 128.179 0.088 . 1 . . . A 67 ASP N 9 17710 1 291 . 1 1 68 68 LEU C C 13 179.273 0.124 . 1 . . . A 68 LEU C 7 17710 1 292 . 1 1 68 68 LEU CA C 13 56.979 0.172 . 1 . . . A 68 LEU CA 10 17710 1 293 . 1 1 68 68 LEU CB C 13 42.205 0.170 . 1 . . . A 68 LEU CB 16 17710 1 294 . 1 1 68 68 LEU CG C 13 27.289 0.058 . 1 . . . A 68 LEU CG 7 17710 1 295 . 1 1 68 68 LEU N N 15 120.418 0.076 . 1 . . . A 68 LEU N 8 17710 1 296 . 1 1 69 69 GLY C C 13 176.403 0.198 . 1 . . . A 69 GLY C 7 17710 1 297 . 1 1 69 69 GLY CA C 13 48.204 0.166 . 1 . . . A 69 GLY CA 30 17710 1 298 . 1 1 69 69 GLY N N 15 107.114 0.148 . 1 . . . A 69 GLY N 15 17710 1 299 . 1 1 70 70 LYS CA C 13 59.798 0.097 . 1 . . . A 70 LYS CA 7 17710 1 300 . 1 1 70 70 LYS CB C 13 31.773 0.103 . 1 . . . A 70 LYS CB 3 17710 1 301 . 1 1 70 70 LYS N N 15 121.727 0.384 . 1 . . . A 70 LYS N 7 17710 1 302 . 1 1 72 72 LEU C C 13 178.051 0.300 . 1 . . . A 72 LEU C 1 17710 1 303 . 1 1 72 72 LEU CA C 13 57.826 0.225 . 1 . . . A 72 LEU CA 4 17710 1 304 . 1 1 72 72 LEU CB C 13 42.669 0.103 . 1 . . . A 72 LEU CB 9 17710 1 305 . 1 1 72 72 LEU CG C 13 28.314 0.010 . 1 . . . A 72 LEU CG 4 17710 1 306 . 1 1 73 73 THR C C 13 176.726 0.162 . 1 . . . A 73 THR C 13 17710 1 307 . 1 1 73 73 THR CA C 13 67.025 0.192 . 1 . . . A 73 THR CA 26 17710 1 308 . 1 1 73 73 THR CB C 13 68.570 0.079 . 1 . . . A 73 THR CB 14 17710 1 309 . 1 1 73 73 THR CG2 C 13 22.068 0.148 . 1 . . . A 73 THR CG2 6 17710 1 310 . 1 1 73 73 THR N N 15 119.737 0.162 . 1 . . . A 73 THR N 7 17710 1 311 . 1 1 74 74 GLN C C 13 177.539 0.139 . 1 . . . A 74 GLN C 14 17710 1 312 . 1 1 74 74 GLN CA C 13 59.572 0.142 . 1 . . . A 74 GLN CA 33 17710 1 313 . 1 1 74 74 GLN CB C 13 25.973 0.064 . 1 . . . A 74 GLN CB 18 17710 1 314 . 1 1 74 74 GLN CG C 13 31.052 0.203 . 1 . . . A 74 GLN CG 12 17710 1 315 . 1 1 74 74 GLN N N 15 125.298 0.096 . 1 . . . A 74 GLN N 28 17710 1 316 . 1 1 75 75 ALA C C 13 179.824 0.157 . 1 . . . A 75 ALA C 8 17710 1 317 . 1 1 75 75 ALA CA C 13 54.919 0.130 . 1 . . . A 75 ALA CA 27 17710 1 318 . 1 1 75 75 ALA CB C 13 20.114 0.085 . 1 . . . A 75 ALA CB 13 17710 1 319 . 1 1 75 75 ALA N N 15 123.370 0.177 . 1 . . . A 75 ALA N 21 17710 1 320 . 1 1 76 76 TRP C C 13 177.790 0.165 . 1 . . . A 76 TRP C 8 17710 1 321 . 1 1 76 76 TRP CA C 13 59.100 0.090 . 1 . . . A 76 TRP CA 34 17710 1 322 . 1 1 76 76 TRP CB C 13 29.635 0.093 . 1 . . . A 76 TRP CB 5 17710 1 323 . 1 1 76 76 TRP CG C 13 111.253 0.032 . 1 . . . A 76 TRP CG 14 17710 1 324 . 1 1 76 76 TRP CD1 C 13 128.019 0.135 . 1 . . . A 76 TRP CD1 9 17710 1 325 . 1 1 76 76 TRP CD2 C 13 129.400 0.024 . 1 . . . A 76 TRP CD2 11 17710 1 326 . 1 1 76 76 TRP CE2 C 13 139.980 0.080 . 1 . . . A 76 TRP CE2 2 17710 1 327 . 1 1 76 76 TRP CE3 C 13 121.715 0.031 . 1 . . . A 76 TRP CE3 7 17710 1 328 . 1 1 76 76 TRP N N 15 120.584 0.131 . 1 . . . A 76 TRP N 21 17710 1 329 . 1 1 76 76 TRP NE1 N 15 128.908 0.048 . 1 . . . A 76 TRP NE1 9 17710 1 330 . 1 1 77 77 ALA C C 13 179.088 0.258 . 1 . . . A 77 ALA C 12 17710 1 331 . 1 1 77 77 ALA CA C 13 55.307 0.132 . 1 . . . A 77 ALA CA 30 17710 1 332 . 1 1 77 77 ALA CB C 13 20.290 0.055 . 1 . . . A 77 ALA CB 16 17710 1 333 . 1 1 77 77 ALA N N 15 120.088 0.220 . 1 . . . A 77 ALA N 15 17710 1 334 . 1 1 78 78 VAL C C 13 177.341 0.127 . 1 . . . A 78 VAL C 15 17710 1 335 . 1 1 78 78 VAL CA C 13 67.244 0.184 . 1 . . . A 78 VAL CA 28 17710 1 336 . 1 1 78 78 VAL CB C 13 30.287 0.061 . 1 . . . A 78 VAL CB 16 17710 1 337 . 1 1 78 78 VAL CG1 C 13 23.695 0.082 . 2 . . . A 78 VAL CG1 8 17710 1 338 . 1 1 78 78 VAL CG2 C 13 22.296 0.129 . 2 . . . A 78 VAL CG2 9 17710 1 339 . 1 1 78 78 VAL N N 15 119.724 0.220 . 1 . . . A 78 VAL N 19 17710 1 340 . 1 1 79 79 ALA C C 13 179.823 0.117 . 1 . . . A 79 ALA C 12 17710 1 341 . 1 1 79 79 ALA CA C 13 55.053 0.132 . 1 . . . A 79 ALA CA 25 17710 1 342 . 1 1 79 79 ALA CB C 13 17.827 0.080 . 1 . . . A 79 ALA CB 11 17710 1 343 . 1 1 79 79 ALA N N 15 121.109 0.173 . 1 . . . A 79 ALA N 25 17710 1 344 . 1 1 80 80 MET C C 13 179.398 0.185 . 1 . . . A 80 MET C 13 17710 1 345 . 1 1 80 80 MET CA C 13 58.573 0.128 . 1 . . . A 80 MET CA 27 17710 1 346 . 1 1 80 80 MET CB C 13 34.524 0.055 . 1 . . . A 80 MET CB 8 17710 1 347 . 1 1 80 80 MET CG C 13 30.934 0.226 . 1 . . . A 80 MET CG 7 17710 1 348 . 1 1 80 80 MET N N 15 115.893 0.205 . 1 . . . A 80 MET N 23 17710 1 349 . 1 1 81 81 ALA C C 13 180.144 0.054 . 1 . . . A 81 ALA C 9 17710 1 350 . 1 1 81 81 ALA CA C 13 54.782 0.122 . 1 . . . A 81 ALA CA 21 17710 1 351 . 1 1 81 81 ALA CB C 13 18.104 0.156 . 1 . . . A 81 ALA CB 9 17710 1 352 . 1 1 81 81 ALA N N 15 123.783 0.223 . 1 . . . A 81 ALA N 21 17710 1 353 . 1 1 82 82 LEU C C 13 177.499 0.179 . 1 . . . A 82 LEU C 12 17710 1 354 . 1 1 82 82 LEU CA C 13 54.606 0.132 . 1 . . . A 82 LEU CA 20 17710 1 355 . 1 1 82 82 LEU CB C 13 43.188 0.167 . 1 . . . A 82 LEU CB 23 17710 1 356 . 1 1 82 82 LEU CG C 13 26.988 0.144 . 1 . . . A 82 LEU CG 21 17710 1 357 . 1 1 82 82 LEU CD1 C 13 22.126 0.176 . 2 . . . A 82 LEU CD1 4 17710 1 358 . 1 1 82 82 LEU CD2 C 13 22.126 0.176 . 2 . . . A 82 LEU CD2 4 17710 1 359 . 1 1 82 82 LEU N N 15 113.482 0.174 . 1 . . . A 82 LEU N 21 17710 1 360 . 1 1 83 83 GLY C C 13 176.857 0.140 . 1 . . . A 83 GLY C 12 17710 1 361 . 1 1 83 83 GLY CA C 13 47.347 0.207 . 1 . . . A 83 GLY CA 48 17710 1 362 . 1 1 83 83 GLY N N 15 111.336 0.200 . 1 . . . A 83 GLY N 21 17710 1 363 . 1 1 84 84 VAL C C 13 176.780 0.097 . 1 . . . A 84 VAL C 18 17710 1 364 . 1 1 84 84 VAL CA C 13 59.385 0.122 . 1 . . . A 84 VAL CA 53 17710 1 365 . 1 1 84 84 VAL CB C 13 31.652 0.083 . 1 . . . A 84 VAL CB 30 17710 1 366 . 1 1 84 84 VAL CG1 C 13 20.493 0.098 . 2 . . . A 84 VAL CG1 23 17710 1 367 . 1 1 84 84 VAL CG2 C 13 19.209 0.077 . 2 . . . A 84 VAL CG2 26 17710 1 368 . 1 1 84 84 VAL N N 15 108.755 0.199 . 1 . . . A 84 VAL N 28 17710 1 369 . 1 1 85 85 GLU C C 13 179.576 0.114 . 1 . . . A 85 GLU C 12 17710 1 370 . 1 1 85 85 GLU CA C 13 61.889 0.155 . 1 . . . A 85 GLU CA 32 17710 1 371 . 1 1 85 85 GLU CB C 13 29.400 0.095 . 1 . . . A 85 GLU CB 13 17710 1 372 . 1 1 85 85 GLU CG C 13 36.513 0.097 . 1 . . . A 85 GLU CG 5 17710 1 373 . 1 1 85 85 GLU CD C 13 184.070 0.300 . 1 . . . A 85 GLU CD 1 17710 1 374 . 1 1 85 85 GLU N N 15 126.740 0.213 . 1 . . . A 85 GLU N 33 17710 1 375 . 1 1 86 86 ASP C C 13 177.363 0.170 . 1 . . . A 86 ASP C 15 17710 1 376 . 1 1 86 86 ASP CA C 13 56.051 0.202 . 1 . . . A 86 ASP CA 20 17710 1 377 . 1 1 86 86 ASP CB C 13 39.873 0.171 . 1 . . . A 86 ASP CB 12 17710 1 378 . 1 1 86 86 ASP CG C 13 179.655 0.427 . 1 . . . A 86 ASP CG 7 17710 1 379 . 1 1 86 86 ASP N N 15 116.367 0.127 . 1 . . . A 86 ASP N 15 17710 1 380 . 1 1 87 87 LYS C C 13 178.046 0.072 . 1 . . . A 87 LYS C 24 17710 1 381 . 1 1 87 87 LYS CA C 13 57.260 0.173 . 1 . . . A 87 LYS CA 27 17710 1 382 . 1 1 87 87 LYS CB C 13 34.287 0.116 . 1 . . . A 87 LYS CB 16 17710 1 383 . 1 1 87 87 LYS CG C 13 25.317 0.105 . 1 . . . A 87 LYS CG 17 17710 1 384 . 1 1 87 87 LYS CD C 13 29.492 0.099 . 1 . . . A 87 LYS CD 14 17710 1 385 . 1 1 87 87 LYS CE C 13 39.814 0.038 . 1 . . . A 87 LYS CE 2 17710 1 386 . 1 1 87 87 LYS N N 15 117.187 0.164 . 1 . . . A 87 LYS N 29 17710 1 387 . 1 1 88 88 VAL C C 13 176.111 0.102 . 1 . . . A 88 VAL C 16 17710 1 388 . 1 1 88 88 VAL CA C 13 60.889 0.176 . 1 . . . A 88 VAL CA 47 17710 1 389 . 1 1 88 88 VAL CB C 13 32.932 0.126 . 1 . . . A 88 VAL CB 36 17710 1 390 . 1 1 88 88 VAL CG1 C 13 19.521 0.137 . 2 . . . A 88 VAL CG1 25 17710 1 391 . 1 1 88 88 VAL CG2 C 13 17.601 0.084 . 2 . . . A 88 VAL CG2 25 17710 1 392 . 1 1 88 88 VAL N N 15 104.016 0.160 . 1 . . . A 88 VAL N 52 17710 1 393 . 1 1 89 89 THR C C 13 175.239 0.150 . 1 . . . A 89 THR C 13 17710 1 394 . 1 1 89 89 THR CA C 13 69.353 0.227 . 1 . . . A 89 THR CA 24 17710 1 395 . 1 1 89 89 THR CB C 13 69.631 0.233 . 1 . . . A 89 THR CB 11 17710 1 396 . 1 1 89 89 THR CG2 C 13 21.333 0.140 . 1 . . . A 89 THR CG2 13 17710 1 397 . 1 1 89 89 THR N N 15 120.797 0.223 . 1 . . . A 89 THR N 21 17710 1 398 . 1 1 90 90 VAL C C 13 175.961 0.142 . 1 . . . A 90 VAL C 17 17710 1 399 . 1 1 90 90 VAL CA C 13 69.346 0.203 . 1 . . . A 90 VAL CA 37 17710 1 400 . 1 1 90 90 VAL CB C 13 28.903 0.188 . 1 . . . A 90 VAL CB 35 17710 1 401 . 1 1 90 90 VAL CG1 C 13 24.518 0.171 . 2 . . . A 90 VAL CG1 4 17710 1 402 . 1 1 90 90 VAL CG2 C 13 21.481 0.118 . 2 . . . A 90 VAL CG2 14 17710 1 403 . 1 1 90 90 VAL N N 15 120.297 0.133 . 1 . . . A 90 VAL N 24 17710 1 404 . 1 1 91 91 PRO C C 13 181.100 0.101 . 1 . . . A 91 PRO C 7 17710 1 405 . 1 1 91 91 PRO CA C 13 65.894 0.200 . 1 . . . A 91 PRO CA 21 17710 1 406 . 1 1 91 91 PRO CB C 13 31.453 0.323 . 1 . . . A 91 PRO CB 3 17710 1 407 . 1 1 91 91 PRO CG C 13 27.692 0.079 . 1 . . . A 91 PRO CG 3 17710 1 408 . 1 1 91 91 PRO CD C 13 49.040 0.141 . 1 . . . A 91 PRO CD 17 17710 1 409 . 1 1 91 91 PRO N N 15 133.847 0.259 . 1 . . . A 91 PRO N 32 17710 1 410 . 1 1 92 92 LEU C C 13 177.877 0.175 . 1 . . . A 92 LEU C 6 17710 1 411 . 1 1 92 92 LEU CA C 13 58.045 0.105 . 1 . . . A 92 LEU CA 11 17710 1 412 . 1 1 92 92 LEU CB C 13 40.101 0.080 . 1 . . . A 92 LEU CB 9 17710 1 413 . 1 1 92 92 LEU CG C 13 27.011 0.025 . 1 . . . A 92 LEU CG 7 17710 1 414 . 1 1 92 92 LEU CD1 C 13 22.928 0.073 . 2 . . . A 92 LEU CD1 2 17710 1 415 . 1 1 92 92 LEU CD2 C 13 22.928 0.073 . 2 . . . A 92 LEU CD2 2 17710 1 416 . 1 1 92 92 LEU N N 15 120.194 0.164 . 1 . . . A 92 LEU N 14 17710 1 417 . 1 1 93 93 PHE C C 13 180.090 0.200 . 1 . . . A 93 PHE C 13 17710 1 418 . 1 1 93 93 PHE CA C 13 63.972 0.143 . 1 . . . A 93 PHE CA 12 17710 1 419 . 1 1 93 93 PHE CB C 13 39.433 0.168 . 1 . . . A 93 PHE CB 2 17710 1 420 . 1 1 93 93 PHE CG C 13 141.580 0.014 . 1 . . . A 93 PHE CG 4 17710 1 421 . 1 1 93 93 PHE CD1 C 13 132.129 0.300 . 3 . . . A 93 PHE CD1 1 17710 1 422 . 1 1 93 93 PHE CD2 C 13 132.129 0.300 . 3 . . . A 93 PHE CD2 1 17710 1 423 . 1 1 93 93 PHE N N 15 120.116 0.206 . 1 . . . A 93 PHE N 7 17710 1 424 . 1 1 94 94 GLU C C 13 180.455 0.142 . 1 . . . A 94 GLU C 5 17710 1 425 . 1 1 94 94 GLU CA C 13 59.410 0.316 . 1 . . . A 94 GLU CA 12 17710 1 426 . 1 1 94 94 GLU CB C 13 29.639 0.050 . 1 . . . A 94 GLU CB 3 17710 1 427 . 1 1 94 94 GLU CG C 13 39.997 0.300 . 1 . . . A 94 GLU CG 1 17710 1 428 . 1 1 94 94 GLU N N 15 116.168 0.114 . 1 . . . A 94 GLU N 15 17710 1 429 . 1 1 95 95 GLY C C 13 175.846 0.167 . 1 . . . A 95 GLY C 8 17710 1 430 . 1 1 95 95 GLY CA C 13 46.629 0.180 . 1 . . . A 95 GLY CA 25 17710 1 431 . 1 1 95 95 GLY N N 15 108.267 0.138 . 1 . . . A 95 GLY N 10 17710 1 432 . 1 1 96 96 VAL C C 13 178.192 0.054 . 1 . . . A 96 VAL C 2 17710 1 433 . 1 1 96 96 VAL CA C 13 66.420 0.231 . 1 . . . A 96 VAL CA 28 17710 1 434 . 1 1 96 96 VAL CB C 13 32.164 0.090 . 1 . . . A 96 VAL CB 11 17710 1 435 . 1 1 96 96 VAL CG1 C 13 23.610 0.074 . 2 . . . A 96 VAL CG1 4 17710 1 436 . 1 1 96 96 VAL CG2 C 13 22.006 0.442 . 2 . . . A 96 VAL CG2 4 17710 1 437 . 1 1 96 96 VAL N N 15 119.762 0.259 . 1 . . . A 96 VAL N 14 17710 1 438 . 1 1 98 98 LYS C C 13 177.255 0.064 . 1 . . . A 98 LYS C 5 17710 1 439 . 1 1 98 98 LYS CA C 13 58.086 0.998 . 1 . . . A 98 LYS CA 6 17710 1 440 . 1 1 98 98 LYS CB C 13 34.331 0.120 . 1 . . . A 98 LYS CB 6 17710 1 441 . 1 1 99 99 THR C C 13 175.602 0.073 . 1 . . . A 99 THR C 8 17710 1 442 . 1 1 99 99 THR CA C 13 62.247 0.138 . 1 . . . A 99 THR CA 22 17710 1 443 . 1 1 99 99 THR CB C 13 68.667 0.161 . 1 . . . A 99 THR CB 16 17710 1 444 . 1 1 99 99 THR CG2 C 13 22.232 0.106 . 1 . . . A 99 THR CG2 7 17710 1 445 . 1 1 99 99 THR N N 15 107.448 0.219 . 1 . . . A 99 THR N 11 17710 1 446 . 1 1 100 100 GLN C C 13 175.374 0.171 . 1 . . . A 100 GLN C 17 17710 1 447 . 1 1 100 100 GLN CA C 13 57.323 0.204 . 1 . . . A 100 GLN CA 15 17710 1 448 . 1 1 100 100 GLN CB C 13 25.642 0.161 . 1 . . . A 100 GLN CB 9 17710 1 449 . 1 1 100 100 GLN CG C 13 34.435 0.094 . 1 . . . A 100 GLN CG 6 17710 1 450 . 1 1 100 100 GLN N N 15 114.691 0.216 . 1 . . . A 100 GLN N 12 17710 1 451 . 1 1 101 101 THR C C 13 175.310 0.143 . 1 . . . A 101 THR C 9 17710 1 452 . 1 1 101 101 THR CA C 13 60.852 0.154 . 1 . . . A 101 THR CA 32 17710 1 453 . 1 1 101 101 THR CB C 13 68.768 0.145 . 1 . . . A 101 THR CB 21 17710 1 454 . 1 1 101 101 THR CG2 C 13 22.836 0.066 . 1 . . . A 101 THR CG2 14 17710 1 455 . 1 1 101 101 THR N N 15 106.084 0.296 . 1 . . . A 101 THR N 32 17710 1 456 . 1 1 102 102 ILE C C 13 173.949 0.203 . 1 . . . A 102 ILE C 11 17710 1 457 . 1 1 102 102 ILE CA C 13 60.813 0.157 . 1 . . . A 102 ILE CA 27 17710 1 458 . 1 1 102 102 ILE CB C 13 37.018 0.129 . 1 . . . A 102 ILE CB 34 17710 1 459 . 1 1 102 102 ILE CG1 C 13 27.175 0.052 . 1 . . . A 102 ILE CG1 25 17710 1 460 . 1 1 102 102 ILE CG2 C 13 17.454 0.067 . 1 . . . A 102 ILE CG2 16 17710 1 461 . 1 1 102 102 ILE CD1 C 13 14.852 0.114 . 1 . . . A 102 ILE CD1 16 17710 1 462 . 1 1 102 102 ILE N N 15 121.045 0.139 . 1 . . . A 102 ILE N 17 17710 1 463 . 1 1 103 103 ARG C C 13 175.167 0.300 . 1 . . . A 103 ARG C 1 17710 1 464 . 1 1 103 103 ARG CA C 13 55.228 0.190 . 1 . . . A 103 ARG CA 8 17710 1 465 . 1 1 103 103 ARG N N 15 126.046 0.197 . 1 . . . A 103 ARG N 11 17710 1 466 . 1 1 104 104 SER C C 13 174.656 0.222 . 1 . . . A 104 SER C 17 17710 1 467 . 1 1 104 104 SER CA C 13 56.783 0.212 . 1 . . . A 104 SER CA 26 17710 1 468 . 1 1 104 104 SER CB C 13 67.263 0.111 . 1 . . . A 104 SER CB 21 17710 1 469 . 1 1 104 104 SER N N 15 115.048 0.246 . 1 . . . A 104 SER N 9 17710 1 470 . 1 1 105 105 ALA C C 13 180.866 0.113 . 1 . . . A 105 ALA C 21 17710 1 471 . 1 1 105 105 ALA CA C 13 55.287 0.122 . 1 . . . A 105 ALA CA 27 17710 1 472 . 1 1 105 105 ALA CB C 13 16.974 0.076 . 1 . . . A 105 ALA CB 17 17710 1 473 . 1 1 105 105 ALA N N 15 123.719 0.152 . 1 . . . A 105 ALA N 20 17710 1 474 . 1 1 106 106 SER C C 13 176.320 0.102 . 1 . . . A 106 SER C 6 17710 1 475 . 1 1 106 106 SER CA C 13 61.508 0.156 . 1 . . . A 106 SER CA 25 17710 1 476 . 1 1 106 106 SER CB C 13 62.253 0.138 . 1 . . . A 106 SER CB 8 17710 1 477 . 1 1 106 106 SER N N 15 116.173 0.167 . 1 . . . A 106 SER N 27 17710 1 478 . 1 1 107 107 ASP C C 13 179.072 0.240 . 1 . . . A 107 ASP C 9 17710 1 479 . 1 1 107 107 ASP CA C 13 57.042 0.155 . 1 . . . A 107 ASP CA 22 17710 1 480 . 1 1 107 107 ASP CB C 13 42.412 0.220 . 1 . . . A 107 ASP CB 8 17710 1 481 . 1 1 107 107 ASP CG C 13 179.861 0.300 . 1 . . . A 107 ASP CG 1 17710 1 482 . 1 1 107 107 ASP N N 15 120.364 0.158 . 1 . . . A 107 ASP N 16 17710 1 483 . 1 1 108 108 ILE C C 13 176.954 0.209 . 1 . . . A 108 ILE C 12 17710 1 484 . 1 1 108 108 ILE CA C 13 65.734 0.168 . 1 . . . A 108 ILE CA 52 17710 1 485 . 1 1 108 108 ILE CB C 13 38.269 0.076 . 1 . . . A 108 ILE CB 54 17710 1 486 . 1 1 108 108 ILE CG1 C 13 28.966 0.109 . 1 . . . A 108 ILE CG1 30 17710 1 487 . 1 1 108 108 ILE CG2 C 13 18.453 0.052 . 1 . . . A 108 ILE CG2 21 17710 1 488 . 1 1 108 108 ILE CD1 C 13 15.314 0.063 . 1 . . . A 108 ILE CD1 31 17710 1 489 . 1 1 108 108 ILE N N 15 120.118 0.139 . 1 . . . A 108 ILE N 23 17710 1 490 . 1 1 109 109 ARG C C 13 177.635 0.148 . 1 . . . A 109 ARG C 3 17710 1 491 . 1 1 109 109 ARG CA C 13 59.172 0.295 . 1 . . . A 109 ARG CA 12 17710 1 492 . 1 1 109 109 ARG CB C 13 29.905 0.187 . 1 . . . A 109 ARG CB 2 17710 1 493 . 1 1 109 109 ARG CD C 13 43.184 0.108 . 1 . . . A 109 ARG CD 9 17710 1 494 . 1 1 109 109 ARG CZ C 13 159.732 0.027 . 1 . . . A 109 ARG CZ 2 17710 1 495 . 1 1 109 109 ARG N N 15 121.031 0.199 . 1 . . . A 109 ARG N 18 17710 1 496 . 1 1 110 110 ASP C C 13 179.316 0.319 . 1 . . . A 110 ASP C 3 17710 1 497 . 1 1 110 110 ASP CA C 13 57.553 0.230 . 1 . . . A 110 ASP CA 3 17710 1 498 . 1 1 110 110 ASP CB C 13 40.215 0.155 . 1 . . . A 110 ASP CB 6 17710 1 499 . 1 1 110 110 ASP CG C 13 180.004 0.300 . 1 . . . A 110 ASP CG 1 17710 1 500 . 1 1 110 110 ASP N N 15 116.511 0.146 . 1 . . . A 110 ASP N 2 17710 1 501 . 1 1 111 111 VAL C C 13 179.304 0.141 . 1 . . . A 111 VAL C 8 17710 1 502 . 1 1 111 111 VAL CA C 13 66.437 0.148 . 1 . . . A 111 VAL CA 30 17710 1 503 . 1 1 111 111 VAL CB C 13 30.872 0.108 . 1 . . . A 111 VAL CB 22 17710 1 504 . 1 1 111 111 VAL CG1 C 13 23.550 0.070 . 2 . . . A 111 VAL CG1 2 17710 1 505 . 1 1 111 111 VAL CG2 C 13 21.674 0.045 . 2 . . . A 111 VAL CG2 2 17710 1 506 . 1 1 111 111 VAL N N 15 120.286 0.147 . 1 . . . A 111 VAL N 13 17710 1 507 . 1 1 112 112 PHE C C 13 177.816 0.119 . 1 . . . A 112 PHE C 6 17710 1 508 . 1 1 112 112 PHE CA C 13 62.047 0.176 . 1 . . . A 112 PHE CA 22 17710 1 509 . 1 1 112 112 PHE CB C 13 38.096 0.176 . 1 . . . A 112 PHE CB 5 17710 1 510 . 1 1 112 112 PHE CG C 13 142.354 0.023 . 1 . . . A 112 PHE CG 4 17710 1 511 . 1 1 112 112 PHE N N 15 120.494 0.135 . 1 . . . A 112 PHE N 16 17710 1 512 . 1 1 113 113 ILE C C 13 182.291 0.110 . 1 . . . A 113 ILE C 20 17710 1 513 . 1 1 113 113 ILE CA C 13 63.628 0.129 . 1 . . . A 113 ILE CA 28 17710 1 514 . 1 1 113 113 ILE CB C 13 37.944 0.066 . 1 . . . A 113 ILE CB 26 17710 1 515 . 1 1 113 113 ILE CG1 C 13 28.311 0.059 . 1 . . . A 113 ILE CG1 20 17710 1 516 . 1 1 113 113 ILE CG2 C 13 17.151 0.069 . 1 . . . A 113 ILE CG2 24 17710 1 517 . 1 1 113 113 ILE CD1 C 13 13.738 0.162 . 1 . . . A 113 ILE CD1 15 17710 1 518 . 1 1 113 113 ILE N N 15 122.026 0.156 . 1 . . . A 113 ILE N 12 17710 1 519 . 1 1 114 114 ASN C C 13 176.327 0.155 . 1 . . . A 114 ASN C 11 17710 1 520 . 1 1 114 114 ASN CA C 13 55.589 0.156 . 1 . . . A 114 ASN CA 31 17710 1 521 . 1 1 114 114 ASN CB C 13 38.170 0.171 . 1 . . . A 114 ASN CB 20 17710 1 522 . 1 1 114 114 ASN CG C 13 176.766 0.300 . 1 . . . A 114 ASN CG 1 17710 1 523 . 1 1 114 114 ASN N N 15 120.388 0.121 . 1 . . . A 114 ASN N 26 17710 1 524 . 1 1 115 115 ALA C C 13 177.056 0.124 . 1 . . . A 115 ALA C 23 17710 1 525 . 1 1 115 115 ALA CA C 13 51.907 0.162 . 1 . . . A 115 ALA CA 43 17710 1 526 . 1 1 115 115 ALA CB C 13 18.944 0.082 . 1 . . . A 115 ALA CB 17 17710 1 527 . 1 1 115 115 ALA N N 15 120.917 0.181 . 1 . . . A 115 ALA N 21 17710 1 528 . 1 1 116 116 GLY C C 13 173.878 0.148 . 1 . . . A 116 GLY C 14 17710 1 529 . 1 1 116 116 GLY CA C 13 45.227 0.171 . 1 . . . A 116 GLY CA 37 17710 1 530 . 1 1 116 116 GLY N N 15 105.688 0.220 . 1 . . . A 116 GLY N 26 17710 1 531 . 1 1 117 117 ILE C C 13 175.266 0.191 . 1 . . . A 117 ILE C 10 17710 1 532 . 1 1 117 117 ILE CA C 13 61.019 0.170 . 1 . . . A 117 ILE CA 24 17710 1 533 . 1 1 117 117 ILE CB C 13 37.669 0.120 . 1 . . . A 117 ILE CB 24 17710 1 534 . 1 1 117 117 ILE CG1 C 13 25.837 0.300 . 1 . . . A 117 ILE CG1 1 17710 1 535 . 1 1 117 117 ILE CG2 C 13 20.635 0.088 . 1 . . . A 117 ILE CG2 5 17710 1 536 . 1 1 117 117 ILE CD1 C 13 14.735 0.027 . 1 . . . A 117 ILE CD1 4 17710 1 537 . 1 1 117 117 ILE N N 15 125.335 0.192 . 1 . . . A 117 ILE N 19 17710 1 538 . 1 1 118 118 LYS C C 13 179.230 0.141 . 1 . . . A 118 LYS C 12 17710 1 539 . 1 1 118 118 LYS CA C 13 56.847 0.168 . 1 . . . A 118 LYS CA 34 17710 1 540 . 1 1 118 118 LYS CB C 13 32.664 0.084 . 1 . . . A 118 LYS CB 13 17710 1 541 . 1 1 118 118 LYS CG C 13 25.595 0.154 . 1 . . . A 118 LYS CG 9 17710 1 542 . 1 1 118 118 LYS N N 15 125.826 0.252 . 1 . . . A 118 LYS N 18 17710 1 543 . 1 1 119 119 GLY C C 13 175.063 0.143 . 1 . . . A 119 GLY C 15 17710 1 544 . 1 1 119 119 GLY CA C 13 48.279 0.177 . 1 . . . A 119 GLY CA 38 17710 1 545 . 1 1 119 119 GLY N N 15 113.575 0.305 . 1 . . . A 119 GLY N 22 17710 1 546 . 1 1 120 120 GLU C C 13 180.058 0.094 . 1 . . . A 120 GLU C 4 17710 1 547 . 1 1 120 120 GLU CA C 13 59.454 0.168 . 1 . . . A 120 GLU CA 15 17710 1 548 . 1 1 120 120 GLU CB C 13 28.843 0.210 . 1 . . . A 120 GLU CB 2 17710 1 549 . 1 1 120 120 GLU N N 15 117.238 0.244 . 1 . . . A 120 GLU N 16 17710 1 550 . 1 1 121 121 GLU C C 13 179.378 0.220 . 1 . . . A 121 GLU C 4 17710 1 551 . 1 1 121 121 GLU CA C 13 58.303 0.027 . 1 . . . A 121 GLU CA 4 17710 1 552 . 1 1 121 121 GLU CB C 13 29.684 0.103 . 1 . . . A 121 GLU CB 5 17710 1 553 . 1 1 121 121 GLU N N 15 120.950 0.064 . 1 . . . A 121 GLU N 4 17710 1 554 . 1 1 122 122 TYR C C 13 176.639 0.048 . 1 . . . A 122 TYR C 3 17710 1 555 . 1 1 122 122 TYR CA C 13 62.953 0.225 . 1 . . . A 122 TYR CA 25 17710 1 556 . 1 1 122 122 TYR CB C 13 38.077 0.141 . 1 . . . A 122 TYR CB 10 17710 1 557 . 1 1 122 122 TYR CG C 13 127.070 0.023 . 1 . . . A 122 TYR CG 4 17710 1 558 . 1 1 122 122 TYR CE1 C 13 117.635 0.015 . 3 . . . A 122 TYR CE1 2 17710 1 559 . 1 1 122 122 TYR CE2 C 13 115.791 0.300 . 1 . . . A 122 TYR CE2 1 17710 1 560 . 1 1 122 122 TYR N N 15 122.507 0.395 . 1 . . . A 122 TYR N 15 17710 1 561 . 1 1 123 123 ASP C C 13 178.519 0.146 . 1 . . . A 123 ASP C 2 17710 1 562 . 1 1 123 123 ASP CA C 13 57.326 0.121 . 1 . . . A 123 ASP CA 10 17710 1 563 . 1 1 123 123 ASP CB C 13 39.961 0.290 . 1 . . . A 123 ASP CB 7 17710 1 564 . 1 1 123 123 ASP CG C 13 180.063 0.300 . 1 . . . A 123 ASP CG 1 17710 1 565 . 1 1 123 123 ASP N N 15 120.529 0.252 . 1 . . . A 123 ASP N 6 17710 1 566 . 1 1 124 124 ALA C C 13 181.307 0.300 . 1 . . . A 124 ALA C 2 17710 1 567 . 1 1 124 124 ALA CA C 13 54.716 0.185 . 1 . . . A 124 ALA CA 15 17710 1 568 . 1 1 124 124 ALA CB C 13 18.161 0.144 . 1 . . . A 124 ALA CB 7 17710 1 569 . 1 1 124 124 ALA N N 15 121.016 0.062 . 1 . . . A 124 ALA N 7 17710 1 570 . 1 1 125 125 ALA C C 13 181.022 0.191 . 1 . . . A 125 ALA C 6 17710 1 571 . 1 1 125 125 ALA CA C 13 55.114 0.225 . 1 . . . A 125 ALA CA 8 17710 1 572 . 1 1 125 125 ALA CB C 13 18.488 0.082 . 1 . . . A 125 ALA CB 6 17710 1 573 . 1 1 125 125 ALA N N 15 119.624 0.032 . 1 . . . A 125 ALA N 2 17710 1 574 . 1 1 126 126 TRP C C 13 176.032 0.123 . 1 . . . A 126 TRP C 8 17710 1 575 . 1 1 126 126 TRP CA C 13 61.501 0.132 . 1 . . . A 126 TRP CA 21 17710 1 576 . 1 1 126 126 TRP CB C 13 28.759 0.382 . 1 . . . A 126 TRP CB 5 17710 1 577 . 1 1 126 126 TRP CG C 13 109.519 0.073 . 1 . . . A 126 TRP CG 9 17710 1 578 . 1 1 126 126 TRP CD1 C 13 127.717 0.147 . 1 . . . A 126 TRP CD1 6 17710 1 579 . 1 1 126 126 TRP CD2 C 13 128.640 0.072 . 1 . . . A 126 TRP CD2 10 17710 1 580 . 1 1 126 126 TRP CE2 C 13 138.780 0.160 . 1 . . . A 126 TRP CE2 5 17710 1 581 . 1 1 126 126 TRP CE3 C 13 122.711 0.048 . 1 . . . A 126 TRP CE3 6 17710 1 582 . 1 1 126 126 TRP N N 15 121.864 0.225 . 1 . . . A 126 TRP N 12 17710 1 583 . 1 1 126 126 TRP NE1 N 15 131.005 0.049 . 1 . . . A 126 TRP NE1 9 17710 1 584 . 1 1 127 127 ASN C C 13 174.765 0.195 . 1 . . . A 127 ASN C 14 17710 1 585 . 1 1 127 127 ASN CA C 13 53.439 0.156 . 1 . . . A 127 ASN CA 19 17710 1 586 . 1 1 127 127 ASN CB C 13 40.322 0.077 . 1 . . . A 127 ASN CB 12 17710 1 587 . 1 1 127 127 ASN CG C 13 177.447 0.093 . 1 . . . A 127 ASN CG 4 17710 1 588 . 1 1 127 127 ASN N N 15 110.735 0.167 . 1 . . . A 127 ASN N 14 17710 1 589 . 1 1 128 128 SER C C 13 180.211 0.300 . 1 . . . A 128 SER C 1 17710 1 590 . 1 1 128 128 SER CA C 13 59.245 0.210 . 1 . . . A 128 SER CA 19 17710 1 591 . 1 1 128 128 SER CB C 13 65.657 0.127 . 1 . . . A 128 SER CB 14 17710 1 592 . 1 1 128 128 SER N N 15 116.473 0.289 . 1 . . . A 128 SER N 16 17710 1 593 . 1 1 129 129 PHE C C 13 178.812 0.247 . 1 . . . A 129 PHE C 2 17710 1 594 . 1 1 129 129 PHE CA C 13 61.696 0.060 . 1 . . . A 129 PHE CA 6 17710 1 595 . 1 1 129 129 PHE CB C 13 38.085 0.077 . 1 . . . A 129 PHE CB 3 17710 1 596 . 1 1 129 129 PHE CG C 13 137.401 0.021 . 1 . . . A 129 PHE CG 3 17710 1 597 . 1 1 129 129 PHE N N 15 123.909 0.300 . 1 . . . A 129 PHE N 1 17710 1 598 . 1 1 130 130 VAL C C 13 176.103 0.300 . 1 . . . A 130 VAL C 1 17710 1 599 . 1 1 130 130 VAL CA C 13 67.485 0.023 . 1 . . . A 130 VAL CA 2 17710 1 600 . 1 1 130 130 VAL CB C 13 30.323 0.300 . 1 . . . A 130 VAL CB 1 17710 1 601 . 1 1 130 130 VAL N N 15 120.105 0.105 . 1 . . . A 130 VAL N 2 17710 1 602 . 1 1 131 131 VAL C C 13 177.627 0.154 . 1 . . . A 131 VAL C 2 17710 1 603 . 1 1 131 131 VAL CA C 13 67.222 0.224 . 1 . . . A 131 VAL CA 15 17710 1 604 . 1 1 131 131 VAL CB C 13 31.544 0.056 . 1 . . . A 131 VAL CB 11 17710 1 605 . 1 1 131 131 VAL N N 15 120.839 0.258 . 1 . . . A 131 VAL N 3 17710 1 606 . 1 1 132 132 LYS C C 13 180.306 0.073 . 1 . . . A 132 LYS C 4 17710 1 607 . 1 1 132 132 LYS CA C 13 59.908 0.210 . 1 . . . A 132 LYS CA 14 17710 1 608 . 1 1 132 132 LYS CB C 13 31.975 0.033 . 1 . . . A 132 LYS CB 7 17710 1 609 . 1 1 132 132 LYS N N 15 120.348 0.059 . 1 . . . A 132 LYS N 3 17710 1 610 . 1 1 133 133 SER C C 13 176.530 0.344 . 1 . . . A 133 SER C 4 17710 1 611 . 1 1 133 133 SER CA C 13 61.239 0.160 . 1 . . . A 133 SER CA 17 17710 1 612 . 1 1 133 133 SER CB C 13 62.124 0.093 . 1 . . . A 133 SER CB 7 17710 1 613 . 1 1 133 133 SER N N 15 115.295 0.355 . 1 . . . A 133 SER N 13 17710 1 614 . 1 1 134 134 LEU C C 13 181.408 0.131 . 1 . . . A 134 LEU C 14 17710 1 615 . 1 1 134 134 LEU CA C 13 57.670 0.115 . 1 . . . A 134 LEU CA 17 17710 1 616 . 1 1 134 134 LEU CB C 13 44.198 0.162 . 1 . . . A 134 LEU CB 21 17710 1 617 . 1 1 134 134 LEU CG C 13 27.397 0.081 . 1 . . . A 134 LEU CG 21 17710 1 618 . 1 1 134 134 LEU CD1 C 13 26.141 0.037 . 2 . . . A 134 LEU CD1 3 17710 1 619 . 1 1 134 134 LEU CD2 C 13 22.934 0.158 . 2 . . . A 134 LEU CD2 2 17710 1 620 . 1 1 134 134 LEU N N 15 123.953 0.173 . 1 . . . A 134 LEU N 6 17710 1 621 . 1 1 135 135 VAL C C 13 177.105 0.114 . 1 . . . A 135 VAL C 13 17710 1 622 . 1 1 135 135 VAL CA C 13 69.046 0.151 . 1 . . . A 135 VAL CA 46 17710 1 623 . 1 1 135 135 VAL CB C 13 31.486 0.228 . 1 . . . A 135 VAL CB 37 17710 1 624 . 1 1 135 135 VAL CG1 C 13 23.820 0.091 . 2 . . . A 135 VAL CG1 16 17710 1 625 . 1 1 135 135 VAL CG2 C 13 21.080 0.141 . 2 . . . A 135 VAL CG2 15 17710 1 626 . 1 1 135 135 VAL N N 15 123.264 0.179 . 1 . . . A 135 VAL N 23 17710 1 627 . 1 1 136 136 ALA C C 13 182.426 0.071 . 1 . . . A 136 ALA C 6 17710 1 628 . 1 1 136 136 ALA CA C 13 54.860 0.292 . 1 . . . A 136 ALA CA 20 17710 1 629 . 1 1 136 136 ALA CB C 13 18.013 0.090 . 1 . . . A 136 ALA CB 10 17710 1 630 . 1 1 136 136 ALA N N 15 121.161 0.141 . 1 . . . A 136 ALA N 19 17710 1 631 . 1 1 137 137 GLN CA C 13 54.869 0.006 . 1 . . . A 137 GLN CA 2 17710 1 632 . 1 1 137 137 GLN N N 15 120.951 0.175 . 1 . . . A 137 GLN N 6 17710 1 633 . 1 1 138 138 GLN C C 13 179.523 0.142 . 1 . . . A 138 GLN C 4 17710 1 634 . 1 1 138 138 GLN CA C 13 59.125 0.041 . 1 . . . A 138 GLN CA 8 17710 1 635 . 1 1 138 138 GLN CB C 13 29.586 0.081 . 1 . . . A 138 GLN CB 3 17710 1 636 . 1 1 138 138 GLN N N 15 118.674 0.198 . 1 . . . A 138 GLN N 5 17710 1 637 . 1 1 139 139 GLU CA C 13 59.656 0.085 . 1 . . . A 139 GLU CA 4 17710 1 638 . 1 1 139 139 GLU N N 15 119.273 0.086 . 1 . . . A 139 GLU N 2 17710 1 639 . 1 1 140 140 LYS C C 13 177.845 0.300 . 1 . . . A 140 LYS C 2 17710 1 640 . 1 1 140 140 LYS CA C 13 59.010 0.021 . 1 . . . A 140 LYS CA 4 17710 1 641 . 1 1 140 140 LYS CB C 13 29.843 0.300 . 1 . . . A 140 LYS CB 2 17710 1 642 . 1 1 140 140 LYS CG C 13 24.794 0.132 . 1 . . . A 140 LYS CG 9 17710 1 643 . 1 1 141 141 ALA C C 13 180.881 0.054 . 1 . . . A 141 ALA C 5 17710 1 644 . 1 1 141 141 ALA CA C 13 54.711 0.152 . 1 . . . A 141 ALA CA 5 17710 1 645 . 1 1 141 141 ALA CB C 13 18.167 0.118 . 1 . . . A 141 ALA CB 4 17710 1 646 . 1 1 141 141 ALA N N 15 119.796 0.028 . 1 . . . A 141 ALA N 2 17710 1 647 . 1 1 142 142 ALA C C 13 179.578 0.075 . 1 . . . A 142 ALA C 9 17710 1 648 . 1 1 142 142 ALA CA C 13 55.130 0.100 . 1 . . . A 142 ALA CA 9 17710 1 649 . 1 1 142 142 ALA CB C 13 18.436 0.086 . 1 . . . A 142 ALA CB 9 17710 1 650 . 1 1 142 142 ALA N N 15 119.724 0.131 . 1 . . . A 142 ALA N 10 17710 1 651 . 1 1 143 143 ALA C C 13 178.821 0.111 . 1 . . . A 143 ALA C 5 17710 1 652 . 1 1 143 143 ALA CA C 13 54.421 0.124 . 1 . . . A 143 ALA CA 15 17710 1 653 . 1 1 143 143 ALA CB C 13 17.946 0.040 . 1 . . . A 143 ALA CB 6 17710 1 654 . 1 1 143 143 ALA N N 15 117.173 0.157 . 1 . . . A 143 ALA N 19 17710 1 655 . 1 1 144 144 ASP C C 13 178.375 0.177 . 1 . . . A 144 ASP C 10 17710 1 656 . 1 1 144 144 ASP CA C 13 57.348 0.133 . 1 . . . A 144 ASP CA 13 17710 1 657 . 1 1 144 144 ASP CB C 13 40.145 0.177 . 1 . . . A 144 ASP CB 5 17710 1 658 . 1 1 144 144 ASP CG C 13 180.008 0.300 . 1 . . . A 144 ASP CG 1 17710 1 659 . 1 1 144 144 ASP N N 15 120.660 0.190 . 1 . . . A 144 ASP N 7 17710 1 660 . 1 1 145 145 VAL C C 13 174.025 0.188 . 1 . . . A 145 VAL C 10 17710 1 661 . 1 1 145 145 VAL CA C 13 60.314 0.137 . 1 . . . A 145 VAL CA 32 17710 1 662 . 1 1 145 145 VAL CB C 13 30.859 0.119 . 1 . . . A 145 VAL CB 25 17710 1 663 . 1 1 145 145 VAL CG1 C 13 20.198 0.165 . 2 . . . A 145 VAL CG1 5 17710 1 664 . 1 1 145 145 VAL CG2 C 13 19.132 0.033 . 2 . . . A 145 VAL CG2 6 17710 1 665 . 1 1 145 145 VAL N N 15 108.522 0.185 . 1 . . . A 145 VAL N 31 17710 1 666 . 1 1 146 146 GLN C C 13 175.436 0.095 . 1 . . . A 146 GLN C 6 17710 1 667 . 1 1 146 146 GLN CA C 13 55.985 0.123 . 1 . . . A 146 GLN CA 15 17710 1 668 . 1 1 146 146 GLN CB C 13 26.168 0.080 . 1 . . . A 146 GLN CB 11 17710 1 669 . 1 1 146 146 GLN N N 15 118.240 0.176 . 1 . . . A 146 GLN N 11 17710 1 670 . 1 1 147 147 LEU CA C 13 56.389 0.242 . 1 . . . A 147 LEU CA 13 17710 1 671 . 1 1 147 147 LEU CB C 13 43.072 0.171 . 1 . . . A 147 LEU CB 14 17710 1 672 . 1 1 147 147 LEU CG C 13 26.900 0.121 . 1 . . . A 147 LEU CG 9 17710 1 673 . 1 1 147 147 LEU CD1 C 13 25.753 0.169 . 2 . . . A 147 LEU CD1 3 17710 1 674 . 1 1 147 147 LEU CD2 C 13 25.753 0.169 . 2 . . . A 147 LEU CD2 3 17710 1 675 . 1 1 147 147 LEU N N 15 117.907 0.259 . 1 . . . A 147 LEU N 14 17710 1 676 . 1 1 148 148 ARG C C 13 175.918 0.106 . 1 . . . A 148 ARG C 12 17710 1 677 . 1 1 148 148 ARG CA C 13 54.987 0.031 . 1 . . . A 148 ARG CA 2 17710 1 678 . 1 1 148 148 ARG CB C 13 31.985 0.119 . 1 . . . A 148 ARG CB 6 17710 1 679 . 1 1 148 148 ARG CG C 13 27.023 0.285 . 1 . . . A 148 ARG CG 3 17710 1 680 . 1 1 149 149 GLY C C 13 171.088 0.240 . 1 . . . A 149 GLY C 11 17710 1 681 . 1 1 149 149 GLY CA C 13 45.382 0.160 . 1 . . . A 149 GLY CA 32 17710 1 682 . 1 1 149 149 GLY N N 15 105.932 0.244 . 1 . . . A 149 GLY N 22 17710 1 683 . 1 1 150 150 VAL C C 13 173.064 0.156 . 1 . . . A 150 VAL C 12 17710 1 684 . 1 1 150 150 VAL CA C 13 57.894 0.135 . 1 . . . A 150 VAL CA 41 17710 1 685 . 1 1 150 150 VAL CB C 13 34.971 0.107 . 1 . . . A 150 VAL CB 21 17710 1 686 . 1 1 150 150 VAL CG1 C 13 25.946 0.072 . 2 . . . A 150 VAL CG1 11 17710 1 687 . 1 1 150 150 VAL CG2 C 13 19.035 0.088 . 2 . . . A 150 VAL CG2 12 17710 1 688 . 1 1 150 150 VAL N N 15 110.535 0.364 . 1 . . . A 150 VAL N 23 17710 1 689 . 1 1 151 151 PRO C C 13 175.923 0.134 . 1 . . . A 151 PRO C 5 17710 1 690 . 1 1 151 151 PRO CA C 13 62.454 0.176 . 1 . . . A 151 PRO CA 23 17710 1 691 . 1 1 151 151 PRO CB C 13 35.806 0.178 . 1 . . . A 151 PRO CB 6 17710 1 692 . 1 1 151 151 PRO CD C 13 51.505 0.163 . 1 . . . A 151 PRO CD 15 17710 1 693 . 1 1 151 151 PRO N N 15 133.882 0.228 . 1 . . . A 151 PRO N 23 17710 1 694 . 1 1 152 152 ALA C C 13 174.811 0.154 . 1 . . . A 152 ALA C 14 17710 1 695 . 1 1 152 152 ALA CA C 13 51.935 0.160 . 1 . . . A 152 ALA CA 26 17710 1 696 . 1 1 152 152 ALA CB C 13 25.548 0.052 . 1 . . . A 152 ALA CB 13 17710 1 697 . 1 1 152 152 ALA N N 15 122.739 0.255 . 1 . . . A 152 ALA N 13 17710 1 698 . 1 1 153 153 MET C C 13 173.331 0.185 . 1 . . . A 153 MET C 11 17710 1 699 . 1 1 153 153 MET CA C 13 55.038 0.094 . 1 . . . A 153 MET CA 23 17710 1 700 . 1 1 153 153 MET CB C 13 36.907 0.137 . 1 . . . A 153 MET CB 13 17710 1 701 . 1 1 153 153 MET CG C 13 32.248 0.148 . 1 . . . A 153 MET CG 11 17710 1 702 . 1 1 153 153 MET N N 15 121.327 0.150 . 1 . . . A 153 MET N 14 17710 1 703 . 1 1 154 154 PHE C C 13 176.216 0.213 . 1 . . . A 154 PHE C 9 17710 1 704 . 1 1 154 154 PHE CA C 13 55.904 0.185 . 1 . . . A 154 PHE CA 16 17710 1 705 . 1 1 154 154 PHE CB C 13 41.386 0.078 . 1 . . . A 154 PHE CB 2 17710 1 706 . 1 1 154 154 PHE CG C 13 139.750 0.057 . 1 . . . A 154 PHE CG 3 17710 1 707 . 1 1 154 154 PHE CD1 C 13 130.167 0.300 . 3 . . . A 154 PHE CD1 1 17710 1 708 . 1 1 154 154 PHE CD2 C 13 131.478 0.198 . 3 . . . A 154 PHE CD2 3 17710 1 709 . 1 1 154 154 PHE N N 15 124.586 0.155 . 1 . . . A 154 PHE N 16 17710 1 710 . 1 1 155 155 VAL C C 13 176.018 0.096 . 1 . . . A 155 VAL C 18 17710 1 711 . 1 1 155 155 VAL CA C 13 60.829 0.155 . 1 . . . A 155 VAL CA 30 17710 1 712 . 1 1 155 155 VAL CB C 13 34.874 0.136 . 1 . . . A 155 VAL CB 30 17710 1 713 . 1 1 155 155 VAL CG1 C 13 22.805 0.104 . 2 . . . A 155 VAL CG1 8 17710 1 714 . 1 1 155 155 VAL CG2 C 13 20.447 0.067 . 2 . . . A 155 VAL CG2 13 17710 1 715 . 1 1 155 155 VAL N N 15 122.968 0.166 . 1 . . . A 155 VAL N 20 17710 1 716 . 1 1 156 156 ASN C C 13 174.224 0.232 . 1 . . . A 156 ASN C 22 17710 1 717 . 1 1 156 156 ASN CA C 13 54.678 0.128 . 1 . . . A 156 ASN CA 35 17710 1 718 . 1 1 156 156 ASN CB C 13 37.473 0.128 . 1 . . . A 156 ASN CB 14 17710 1 719 . 1 1 156 156 ASN CG C 13 177.215 0.092 . 1 . . . A 156 ASN CG 4 17710 1 720 . 1 1 156 156 ASN N N 15 127.152 0.129 . 1 . . . A 156 ASN N 34 17710 1 721 . 1 1 157 157 GLY C C 13 172.655 0.164 . 1 . . . A 157 GLY C 13 17710 1 722 . 1 1 157 157 GLY CA C 13 46.517 0.195 . 1 . . . A 157 GLY CA 35 17710 1 723 . 1 1 157 157 GLY N N 15 105.649 0.158 . 1 . . . A 157 GLY N 26 17710 1 724 . 1 1 158 158 LYS C C 13 174.948 0.222 . 1 . . . A 158 LYS C 8 17710 1 725 . 1 1 158 158 LYS CA C 13 57.240 0.152 . 1 . . . A 158 LYS CA 30 17710 1 726 . 1 1 158 158 LYS CB C 13 37.557 0.090 . 1 . . . A 158 LYS CB 12 17710 1 727 . 1 1 158 158 LYS N N 15 114.694 0.145 . 1 . . . A 158 LYS N 21 17710 1 728 . 1 1 159 159 TYR C C 13 174.667 0.269 . 1 . . . A 159 TYR C 2 17710 1 729 . 1 1 159 159 TYR CA C 13 55.446 0.104 . 1 . . . A 159 TYR CA 14 17710 1 730 . 1 1 159 159 TYR CB C 13 42.898 0.045 . 1 . . . A 159 TYR CB 3 17710 1 731 . 1 1 159 159 TYR CG C 13 128.798 0.028 . 1 . . . A 159 TYR CG 4 17710 1 732 . 1 1 159 159 TYR CE1 C 13 118.034 0.033 . 3 . . . A 159 TYR CE1 2 17710 1 733 . 1 1 159 159 TYR N N 15 117.623 0.151 . 1 . . . A 159 TYR N 15 17710 1 734 . 1 1 160 160 GLN C C 13 175.856 0.072 . 1 . . . A 160 GLN C 4 17710 1 735 . 1 1 160 160 GLN CA C 13 53.420 0.100 . 1 . . . A 160 GLN CA 7 17710 1 736 . 1 1 160 160 GLN CB C 13 30.735 0.050 . 1 . . . A 160 GLN CB 7 17710 1 737 . 1 1 161 161 LEU C C 13 177.598 0.300 . 1 . . . A 161 LEU C 2 17710 1 738 . 1 1 161 161 LEU CB C 13 40.540 0.045 . 1 . . . A 161 LEU CB 8 17710 1 739 . 1 1 161 161 LEU CG C 13 28.227 0.076 . 1 . . . A 161 LEU CG 10 17710 1 740 . 1 1 162 162 ASN C C 13 172.333 0.159 . 1 . . . A 162 ASN C 16 17710 1 741 . 1 1 162 162 ASN CA C 13 49.946 0.169 . 1 . . . A 162 ASN CA 15 17710 1 742 . 1 1 162 162 ASN CB C 13 38.584 0.122 . 1 . . . A 162 ASN CB 9 17710 1 743 . 1 1 162 162 ASN CG C 13 177.450 0.119 . 1 . . . A 162 ASN CG 5 17710 1 744 . 1 1 163 163 PRO C C 13 177.398 0.165 . 1 . . . A 163 PRO C 5 17710 1 745 . 1 1 163 163 PRO CA C 13 64.732 0.211 . 1 . . . A 163 PRO CA 33 17710 1 746 . 1 1 163 163 PRO CB C 13 32.493 0.161 . 1 . . . A 163 PRO CB 18 17710 1 747 . 1 1 163 163 PRO CG C 13 27.846 0.146 . 1 . . . A 163 PRO CG 17 17710 1 748 . 1 1 163 163 PRO CD C 13 50.790 0.132 . 1 . . . A 163 PRO CD 22 17710 1 749 . 1 1 163 163 PRO N N 15 137.095 0.451 . 1 . . . A 163 PRO N 32 17710 1 750 . 1 1 164 164 GLN C C 13 177.218 0.201 . 1 . . . A 164 GLN C 9 17710 1 751 . 1 1 164 164 GLN CA C 13 57.995 0.158 . 1 . . . A 164 GLN CA 16 17710 1 752 . 1 1 164 164 GLN CB C 13 28.038 0.063 . 1 . . . A 164 GLN CB 6 17710 1 753 . 1 1 164 164 GLN CD C 13 173.858 0.300 . 1 . . . A 164 GLN CD 1 17710 1 754 . 1 1 164 164 GLN N N 15 114.777 0.299 . 1 . . . A 164 GLN N 12 17710 1 755 . 1 1 165 165 GLY C C 13 173.642 0.240 . 1 . . . A 165 GLY C 6 17710 1 756 . 1 1 165 165 GLY CA C 13 44.706 0.222 . 1 . . . A 165 GLY CA 20 17710 1 757 . 1 1 165 165 GLY N N 15 107.175 0.237 . 1 . . . A 165 GLY N 17 17710 1 758 . 1 1 166 166 MET C C 13 174.100 0.306 . 1 . . . A 166 MET C 4 17710 1 759 . 1 1 166 166 MET CA C 13 54.578 0.160 . 1 . . . A 166 MET CA 9 17710 1 760 . 1 1 166 166 MET CB C 13 34.471 0.134 . 1 . . . A 166 MET CB 4 17710 1 761 . 1 1 166 166 MET N N 15 119.510 0.253 . 1 . . . A 166 MET N 8 17710 1 762 . 1 1 167 167 ASP CA C 13 54.435 0.205 . 1 . . . A 167 ASP CA 6 17710 1 763 . 1 1 167 167 ASP CB C 13 40.492 0.041 . 1 . . . A 167 ASP CB 3 17710 1 764 . 1 1 167 167 ASP CG C 13 178.563 0.300 . 1 . . . A 167 ASP CG 1 17710 1 765 . 1 1 167 167 ASP N N 15 121.066 0.283 . 1 . . . A 167 ASP N 6 17710 1 766 . 1 1 168 168 THR CA C 13 61.175 0.109 . 1 . . . A 168 THR CA 2 17710 1 767 . 1 1 168 168 THR CB C 13 68.956 0.082 . 1 . . . A 168 THR CB 2 17710 1 768 . 1 1 168 168 THR CG2 C 13 22.473 0.060 . 1 . . . A 168 THR CG2 2 17710 1 769 . 1 1 169 169 SER C C 13 174.428 0.300 . 1 . . . A 169 SER C 2 17710 1 770 . 1 1 169 169 SER CA C 13 61.190 0.144 . 1 . . . A 169 SER CA 8 17710 1 771 . 1 1 169 169 SER CB C 13 63.421 0.174 . 1 . . . A 169 SER CB 13 17710 1 772 . 1 1 170 170 ASN CA C 13 52.129 0.013 . 1 . . . A 170 ASN CA 3 17710 1 773 . 1 1 171 171 MET C C 13 177.729 0.300 . 1 . . . A 171 MET C 2 17710 1 774 . 1 1 171 171 MET CB C 13 32.811 0.300 . 1 . . . A 171 MET CB 2 17710 1 775 . 1 1 173 173 VAL CA C 13 65.661 0.300 . 1 . . . A 173 VAL CA 1 17710 1 776 . 1 1 173 173 VAL CB C 13 32.158 0.300 . 1 . . . A 173 VAL CB 1 17710 1 777 . 1 1 174 174 PHE C C 13 176.238 0.300 . 1 . . . A 174 PHE C 1 17710 1 778 . 1 1 174 174 PHE CA C 13 61.804 0.159 . 1 . . . A 174 PHE CA 8 17710 1 779 . 1 1 174 174 PHE CG C 13 138.883 0.054 . 1 . . . A 174 PHE CG 3 17710 1 780 . 1 1 174 174 PHE N N 15 121.584 0.300 . 1 . . . A 174 PHE N 1 17710 1 781 . 1 1 175 175 VAL C C 13 177.616 0.142 . 1 . . . A 175 VAL C 6 17710 1 782 . 1 1 175 175 VAL CA C 13 66.956 0.114 . 1 . . . A 175 VAL CA 22 17710 1 783 . 1 1 175 175 VAL CB C 13 31.906 0.130 . 1 . . . A 175 VAL CB 16 17710 1 784 . 1 1 175 175 VAL CG1 C 13 21.249 0.055 . 2 . . . A 175 VAL CG1 4 17710 1 785 . 1 1 175 175 VAL CG2 C 13 24.550 0.163 . 2 . . . A 175 VAL CG2 4 17710 1 786 . 1 1 175 175 VAL N N 15 116.918 0.108 . 1 . . . A 175 VAL N 7 17710 1 787 . 1 1 176 176 GLN C C 13 178.340 0.182 . 1 . . . A 176 GLN C 3 17710 1 788 . 1 1 176 176 GLN CA C 13 58.807 0.202 . 1 . . . A 176 GLN CA 5 17710 1 789 . 1 1 176 176 GLN CB C 13 28.236 0.090 . 1 . . . A 176 GLN CB 4 17710 1 790 . 1 1 176 176 GLN N N 15 116.676 0.330 . 1 . . . A 176 GLN N 5 17710 1 791 . 1 1 177 177 GLN C C 13 179.958 0.119 . 1 . . . A 177 GLN C 10 17710 1 792 . 1 1 177 177 GLN CA C 13 59.286 0.141 . 1 . . . A 177 GLN CA 11 17710 1 793 . 1 1 177 177 GLN CB C 13 28.165 0.099 . 1 . . . A 177 GLN CB 13 17710 1 794 . 1 1 177 177 GLN CG C 13 34.454 0.063 . 1 . . . A 177 GLN CG 8 17710 1 795 . 1 1 177 177 GLN N N 15 119.180 0.049 . 1 . . . A 177 GLN N 5 17710 1 796 . 1 1 178 178 TYR C C 13 177.933 0.134 . 1 . . . A 178 TYR C 6 17710 1 797 . 1 1 178 178 TYR CA C 13 61.885 0.115 . 1 . . . A 178 TYR CA 21 17710 1 798 . 1 1 178 178 TYR CB C 13 38.203 0.311 . 1 . . . A 178 TYR CB 9 17710 1 799 . 1 1 178 178 TYR CG C 13 129.884 0.086 . 1 . . . A 178 TYR CG 4 17710 1 800 . 1 1 178 178 TYR CE2 C 13 117.376 0.017 . 3 . . . A 178 TYR CE2 2 17710 1 801 . 1 1 178 178 TYR N N 15 126.471 0.186 . 1 . . . A 178 TYR N 21 17710 1 802 . 1 1 179 179 ALA C C 13 179.685 0.089 . 1 . . . A 179 ALA C 17 17710 1 803 . 1 1 179 179 ALA CA C 13 55.382 0.143 . 1 . . . A 179 ALA CA 8 17710 1 804 . 1 1 179 179 ALA CB C 13 18.371 0.108 . 1 . . . A 179 ALA CB 8 17710 1 805 . 1 1 179 179 ALA N N 15 121.844 0.066 . 1 . . . A 179 ALA N 3 17710 1 806 . 1 1 180 180 ASP C C 13 179.654 0.124 . 1 . . . A 180 ASP C 3 17710 1 807 . 1 1 180 180 ASP CA C 13 57.389 0.115 . 1 . . . A 180 ASP CA 15 17710 1 808 . 1 1 180 180 ASP CB C 13 39.949 0.198 . 1 . . . A 180 ASP CB 5 17710 1 809 . 1 1 180 180 ASP CG C 13 179.486 0.300 . 1 . . . A 180 ASP CG 1 17710 1 810 . 1 1 180 180 ASP N N 15 118.657 0.268 . 1 . . . A 180 ASP N 22 17710 1 811 . 1 1 181 181 THR C C 13 176.448 0.139 . 1 . . . A 181 THR C 4 17710 1 812 . 1 1 181 181 THR CA C 13 67.123 0.432 . 1 . . . A 181 THR CA 6 17710 1 813 . 1 1 181 181 THR CB C 13 68.724 0.030 . 1 . . . A 181 THR CB 4 17710 1 814 . 1 1 181 181 THR CG2 C 13 22.412 0.049 . 1 . . . A 181 THR CG2 3 17710 1 815 . 1 1 181 181 THR N N 15 120.217 0.075 . 1 . . . A 181 THR N 3 17710 1 816 . 1 1 182 182 VAL C C 13 177.396 0.127 . 1 . . . A 182 VAL C 6 17710 1 817 . 1 1 182 182 VAL CA C 13 67.577 0.210 . 1 . . . A 182 VAL CA 25 17710 1 818 . 1 1 182 182 VAL CB C 13 30.626 0.256 . 1 . . . A 182 VAL CB 18 17710 1 819 . 1 1 182 182 VAL CG1 C 13 24.111 0.274 . 2 . . . A 182 VAL CG1 8 17710 1 820 . 1 1 182 182 VAL CG2 C 13 22.396 0.164 . 2 . . . A 182 VAL CG2 5 17710 1 821 . 1 1 182 182 VAL N N 15 121.541 0.179 . 1 . . . A 182 VAL N 11 17710 1 822 . 1 1 183 183 LYS CA C 13 54.826 0.300 . 1 . . . A 183 LYS CA 1 17710 1 823 . 1 1 183 183 LYS N N 15 120.981 0.067 . 1 . . . A 183 LYS N 6 17710 1 824 . 1 1 184 184 TYR C C 13 177.788 0.080 . 1 . . . A 184 TYR C 3 17710 1 825 . 1 1 184 184 TYR CA C 13 60.518 0.181 . 1 . . . A 184 TYR CA 6 17710 1 826 . 1 1 184 184 TYR CG C 13 129.980 0.088 . 1 . . . A 184 TYR CG 3 17710 1 827 . 1 1 184 184 TYR N N 15 120.095 0.300 . 1 . . . A 184 TYR N 1 17710 1 828 . 1 1 185 185 LEU C C 13 179.374 0.097 . 1 . . . A 185 LEU C 7 17710 1 829 . 1 1 185 185 LEU CA C 13 56.589 0.102 . 1 . . . A 185 LEU CA 12 17710 1 830 . 1 1 185 185 LEU CB C 13 42.204 0.080 . 1 . . . A 185 LEU CB 18 17710 1 831 . 1 1 185 185 LEU CG C 13 25.720 0.042 . 1 . . . A 185 LEU CG 13 17710 1 832 . 1 1 185 185 LEU N N 15 118.050 0.227 . 1 . . . A 185 LEU N 9 17710 1 833 . 1 1 186 186 SER C C 13 175.685 0.222 . 1 . . . A 186 SER C 7 17710 1 834 . 1 1 186 186 SER CA C 13 61.778 0.119 . 1 . . . A 186 SER CA 10 17710 1 835 . 1 1 186 186 SER CB C 13 62.664 0.061 . 1 . . . A 186 SER CB 3 17710 1 836 . 1 1 186 186 SER N N 15 114.893 0.170 . 1 . . . A 186 SER N 11 17710 1 837 . 1 1 187 187 GLU CA C 13 56.096 0.128 . 1 . . . A 187 GLU CA 5 17710 1 838 . 1 1 187 187 GLU CB C 13 30.228 0.300 . 1 . . . A 187 GLU CB 1 17710 1 839 . 1 1 187 187 GLU N N 15 119.305 0.166 . 1 . . . A 187 GLU N 8 17710 1 840 . 2 2 6 6 ASN C C 13 179.258 0.145 . 1 . . . . 6 ASN C 5 17710 1 841 . 2 2 6 6 ASN CA C 13 57.564 0.300 . 1 . . . . 6 ASN CA 1 17710 1 842 . 2 2 6 6 ASN CB C 13 38.167 0.300 . 1 . . . . 6 ASN CB 1 17710 1 843 . 2 2 7 7 GLN H H 1 9.338 0.026 . 1 . . . . 7 GLN HN 2 17710 1 844 . 2 2 7 7 GLN C C 13 180.404 0.092 . 1 . . . . 7 GLN C 5 17710 1 845 . 2 2 7 7 GLN CA C 13 57.611 0.012 . 1 . . . . 7 GLN CA 2 17710 1 846 . 2 2 7 7 GLN CB C 13 26.649 0.210 . 1 . . . . 7 GLN CB 3 17710 1 847 . 2 2 7 7 GLN CG C 13 31.228 0.300 . 1 . . . . 7 GLN CG 1 17710 1 848 . 2 2 7 7 GLN N N 15 120.525 0.189 . 1 . . . . 7 GLN N 7 17710 1 849 . 2 2 8 8 ALA H H 1 9.436 0.052 . 1 . . . . 8 ALA HN 2 17710 1 850 . 2 2 8 8 ALA C C 13 179.313 0.300 . 1 . . . . 8 ALA C 1 17710 1 851 . 2 2 8 8 ALA CA C 13 54.645 0.300 . 1 . . . . 8 ALA CA 1 17710 1 852 . 2 2 8 8 ALA CB C 13 17.967 0.300 . 1 . . . . 8 ALA CB 1 17710 1 853 . 2 2 8 8 ALA N N 15 123.894 0.176 . 1 . . . . 8 ALA N 6 17710 1 854 . 2 2 9 9 SER C C 13 173.894 0.126 . 1 . . . . 9 SER C 4 17710 1 855 . 2 2 9 9 SER CA C 13 60.565 0.137 . 1 . . . . 9 SER CA 5 17710 1 856 . 2 2 9 9 SER CB C 13 63.790 0.070 . 1 . . . . 9 SER CB 4 17710 1 857 . 2 2 10 10 GLN H H 1 7.835 0.300 . 1 . . . . 10 GLN HN 2 17710 1 858 . 2 2 10 10 GLN C C 13 174.766 0.300 . 1 . . . . 10 GLN C 1 17710 1 859 . 2 2 10 10 GLN CB C 13 29.955 0.300 . 1 . . . . 10 GLN CB 1 17710 1 860 . 2 2 10 10 GLN N N 15 119.198 0.200 . 1 . . . . 10 GLN N 5 17710 1 861 . 2 2 11 11 GLY H H 1 8.433 0.005 . 1 . . . . 11 GLY HN 2 17710 1 862 . 2 2 11 11 GLY N N 15 108.456 0.067 . 1 . . . . 11 GLY N 2 17710 1 863 . 2 2 12 12 ARG C C 13 178.053 0.300 . 1 . . . . 12 ARG C 1 17710 1 864 . 2 2 12 12 ARG CA C 13 57.504 0.300 . 1 . . . . 12 ARG CA 1 17710 1 865 . 2 2 12 12 ARG CB C 13 30.522 0.300 . 1 . . . . 12 ARG CB 1 17710 1 866 . 2 2 12 12 ARG CD C 13 43.193 0.107 . 1 . . . . 12 ARG CD 3 17710 1 867 . 2 2 12 12 ARG CZ C 13 159.227 0.300 . 1 . . . . 12 ARG CZ 1 17710 1 868 . 2 2 13 13 GLY C C 13 175.091 0.300 . 1 . . . . 13 GLY C 1 17710 1 869 . 2 2 13 13 GLY CA C 13 45.326 0.300 . 1 . . . . 13 GLY CA 1 17710 1 870 . 2 2 13 13 GLY N N 15 108.265 0.300 . 1 . . . . 13 GLY N 1 17710 1 871 . 2 2 14 14 ALA H H 1 9.285 0.003 . 1 . . . B 14 ALA HN 2 17710 1 872 . 2 2 14 14 ALA C C 13 179.173 0.300 . 1 . . . B 14 ALA C 1 17710 1 873 . 2 2 14 14 ALA CA C 13 55.061 0.040 . 1 . . . B 14 ALA CA 3 17710 1 874 . 2 2 14 14 ALA N N 15 123.181 0.019 . 1 . . . B 14 ALA N 2 17710 1 875 . 2 2 15 15 TRP H H 1 7.091 0.008 . 1 . . . B 15 TRP H 2 17710 1 876 . 2 2 15 15 TRP C C 13 179.425 0.300 . 1 . . . B 15 TRP C 1 17710 1 877 . 2 2 15 15 TRP CA C 13 58.960 0.074 . 1 . . . B 15 TRP CA 2 17710 1 878 . 2 2 15 15 TRP CB C 13 29.529 0.300 . 1 . . . B 15 TRP CB 3 17710 1 879 . 2 2 15 15 TRP N N 15 116.733 0.031 . 1 . . . B 15 TRP N 2 17710 1 880 . 2 2 16 16 LEU H H 1 9.180 0.050 . 1 . . . B 16 LEU H 3 17710 1 881 . 2 2 16 16 LEU C C 13 178.461 0.056 . 1 . . . B 16 LEU C 5 17710 1 882 . 2 2 16 16 LEU CA C 13 58.246 0.034 . 1 . . . B 16 LEU CA 3 17710 1 883 . 2 2 16 16 LEU CB C 13 41.369 0.319 . 1 . . . B 16 LEU CB 2 17710 1 884 . 2 2 16 16 LEU CG C 13 26.762 0.221 . 1 . . . B 16 LEU CG 2 17710 1 885 . 2 2 16 16 LEU CD1 C 13 22.647 0.300 . 2 . . . B 16 LEU CD1 1 17710 1 886 . 2 2 16 16 LEU CD2 C 13 22.647 0.300 . 2 . . . B 16 LEU CD2 1 17710 1 887 . 2 2 16 16 LEU N N 15 118.671 0.093 . 1 . . . B 16 LEU N 3 17710 1 888 . 2 2 17 17 LEU C C 13 178.787 0.311 . 1 . . . B 17 LEU C 11 17710 1 889 . 2 2 17 17 LEU CA C 13 57.832 0.146 . 1 . . . B 17 LEU CA 8 17710 1 890 . 2 2 17 17 LEU CB C 13 41.395 0.071 . 1 . . . B 17 LEU CB 3 17710 1 891 . 2 2 17 17 LEU CG C 13 27.110 0.142 . 1 . . . B 17 LEU CG 3 17710 1 892 . 2 2 17 17 LEU CD1 C 13 22.055 0.300 . 2 . . . B 17 LEU CD1 1 17710 1 893 . 2 2 17 17 LEU CD2 C 13 22.055 0.300 . 2 . . . B 17 LEU CD2 1 17710 1 894 . 2 2 17 17 LEU N N 15 118.515 0.048 . 1 . . . B 17 LEU N 11 17710 1 895 . 2 2 18 18 MET C C 13 180.469 0.190 . 1 . . . B 18 MET C 16 17710 1 896 . 2 2 18 18 MET CA C 13 60.277 0.110 . 1 . . . B 18 MET CA 18 17710 1 897 . 2 2 18 18 MET CB C 13 31.789 0.165 . 1 . . . B 18 MET CB 7 17710 1 898 . 2 2 18 18 MET CG C 13 33.392 0.223 . 1 . . . B 18 MET CG 10 17710 1 899 . 2 2 18 18 MET N N 15 120.633 0.312 . 1 . . . B 18 MET N 16 17710 1 900 . 2 2 19 19 ALA H H 1 9.398 0.009 . 1 . . . B 19 ALA H 2 17710 1 901 . 2 2 19 19 ALA C C 13 178.210 0.191 . 1 . . . B 19 ALA C 10 17710 1 902 . 2 2 19 19 ALA CA C 13 55.468 0.147 . 1 . . . B 19 ALA CA 17 17710 1 903 . 2 2 19 19 ALA CB C 13 17.865 0.117 . 1 . . . B 19 ALA CB 10 17710 1 904 . 2 2 19 19 ALA N N 15 123.958 0.147 . 1 . . . B 19 ALA N 19 17710 1 905 . 2 2 20 20 PHE C C 13 176.674 0.156 . 1 . . . B 20 PHE C 6 17710 1 906 . 2 2 20 20 PHE CA C 13 62.546 0.197 . 1 . . . B 20 PHE CA 10 17710 1 907 . 2 2 20 20 PHE CB C 13 38.697 0.300 . 1 . . . B 20 PHE CB 1 17710 1 908 . 2 2 20 20 PHE N N 15 118.424 0.290 . 1 . . . B 20 PHE N 11 17710 1 909 . 2 2 21 21 THR C C 13 174.203 0.226 . 1 . . . B 21 THR C 18 17710 1 910 . 2 2 21 21 THR CA C 13 66.052 0.521 . 1 . . . B 21 THR CA 40 17710 1 911 . 2 2 21 21 THR CB C 13 68.956 0.583 . 1 . . . B 21 THR CB 29 17710 1 912 . 2 2 21 21 THR CG2 C 13 22.538 0.082 . 1 . . . B 21 THR CG2 26 17710 1 913 . 2 2 21 21 THR N N 15 109.220 0.236 . 1 . . . B 21 THR N 14 17710 1 914 . 2 2 22 22 ALA C C 13 179.488 0.170 . 1 . . . B 22 ALA C 11 17710 1 915 . 2 2 22 22 ALA CA C 13 54.847 0.162 . 1 . . . B 22 ALA CA 25 17710 1 916 . 2 2 22 22 ALA CB C 13 17.801 0.103 . 1 . . . B 22 ALA CB 15 17710 1 917 . 2 2 22 22 ALA N N 15 123.662 0.232 . 1 . . . B 22 ALA N 17 17710 1 918 . 2 2 23 23 LEU H H 1 8.581 0.094 . 1 . . . B 23 LEU H 3 17710 1 919 . 2 2 23 23 LEU C C 13 178.028 0.137 . 1 . . . B 23 LEU C 10 17710 1 920 . 2 2 23 23 LEU CA C 13 57.713 0.168 . 1 . . . B 23 LEU CA 17 17710 1 921 . 2 2 23 23 LEU CB C 13 41.506 0.071 . 1 . . . B 23 LEU CB 5 17710 1 922 . 2 2 23 23 LEU CG C 13 26.938 0.112 . 1 . . . B 23 LEU CG 6 17710 1 923 . 2 2 23 23 LEU CD1 C 13 22.773 0.114 . 2 . . . B 23 LEU CD1 4 17710 1 924 . 2 2 23 23 LEU CD2 C 13 22.797 0.300 . 2 . . . B 23 LEU CD2 1 17710 1 925 . 2 2 23 23 LEU N N 15 118.917 0.139 . 1 . . . B 23 LEU N 22 17710 1 926 . 2 2 24 24 ALA C C 13 180.617 0.253 . 1 . . . B 24 ALA C 14 17710 1 927 . 2 2 24 24 ALA CA C 13 55.350 0.248 . 1 . . . B 24 ALA CA 22 17710 1 928 . 2 2 24 24 ALA CB C 13 17.583 0.160 . 1 . . . B 24 ALA CB 9 17710 1 929 . 2 2 24 24 ALA N N 15 119.931 0.087 . 1 . . . B 24 ALA N 17 17710 1 930 . 2 2 25 25 LEU H H 1 9.179 0.015 . 1 . . . B 25 LEU H 2 17710 1 931 . 2 2 25 25 LEU CA C 13 58.078 0.174 . 1 . . . B 25 LEU CA 15 17710 1 932 . 2 2 25 25 LEU CB C 13 43.597 0.156 . 1 . . . B 25 LEU CB 6 17710 1 933 . 2 2 25 25 LEU CG C 13 27.151 0.097 . 1 . . . B 25 LEU CG 3 17710 1 934 . 2 2 25 25 LEU CD1 C 13 23.596 0.300 . 2 . . . B 25 LEU CD1 1 17710 1 935 . 2 2 25 25 LEU CD2 C 13 23.596 0.300 . 2 . . . B 25 LEU CD2 1 17710 1 936 . 2 2 25 25 LEU N N 15 119.691 0.306 . 1 . . . B 25 LEU N 18 17710 1 937 . 2 2 26 26 GLU C C 13 179.334 0.247 . 1 . . . B 26 GLU C 5 17710 1 938 . 2 2 26 26 GLU CA C 13 59.584 0.068 . 1 . . . B 26 GLU CA 5 17710 1 939 . 2 2 26 26 GLU CB C 13 27.202 0.136 . 1 . . . B 26 GLU CB 4 17710 1 940 . 2 2 26 26 GLU N N 15 119.651 0.300 . 1 . . . B 26 GLU N 2 17710 1 941 . 2 2 27 27 LEU H H 1 9.410 0.062 . 1 . . . B 27 LEU H 3 17710 1 942 . 2 2 27 27 LEU CA C 13 57.887 0.086 . 1 . . . B 27 LEU CA 8 17710 1 943 . 2 2 27 27 LEU CB C 13 41.591 0.147 . 1 . . . B 27 LEU CB 6 17710 1 944 . 2 2 27 27 LEU CG C 13 27.146 0.010 . 1 . . . B 27 LEU CG 2 17710 1 945 . 2 2 27 27 LEU CD1 C 13 23.581 0.300 . 2 . . . B 27 LEU CD1 1 17710 1 946 . 2 2 27 27 LEU CD2 C 13 23.581 0.300 . 2 . . . B 27 LEU CD2 1 17710 1 947 . 2 2 27 27 LEU N N 15 119.661 0.205 . 1 . . . B 27 LEU N 13 17710 1 948 . 2 2 28 28 THR C C 13 175.898 0.179 . 1 . . . B 28 THR C 4 17710 1 949 . 2 2 28 28 THR CA C 13 67.459 0.166 . 1 . . . B 28 THR CA 14 17710 1 950 . 2 2 28 28 THR CB C 13 67.948 0.178 . 1 . . . B 28 THR CB 5 17710 1 951 . 2 2 28 28 THR CG2 C 13 21.766 0.102 . 1 . . . B 28 THR CG2 6 17710 1 952 . 2 2 28 28 THR N N 15 118.484 0.098 . 1 . . . B 28 THR N 4 17710 1 953 . 2 2 29 29 ALA H H 1 8.302 0.020 . 1 . . . B 29 ALA H 2 17710 1 954 . 2 2 29 29 ALA C C 13 179.717 0.245 . 1 . . . B 29 ALA C 15 17710 1 955 . 2 2 29 29 ALA CA C 13 55.919 0.261 . 1 . . . B 29 ALA CA 24 17710 1 956 . 2 2 29 29 ALA CB C 13 16.837 0.362 . 1 . . . B 29 ALA CB 22 17710 1 957 . 2 2 29 29 ALA N N 15 122.643 0.176 . 1 . . . B 29 ALA N 11 17710 1 958 . 2 2 30 30 LEU H H 1 8.412 0.023 . 1 . . . B 30 LEU H 2 17710 1 959 . 2 2 30 30 LEU C C 13 178.143 0.127 . 1 . . . B 30 LEU C 2 17710 1 960 . 2 2 30 30 LEU CA C 13 57.384 0.150 . 1 . . . B 30 LEU CA 16 17710 1 961 . 2 2 30 30 LEU CB C 13 41.679 0.199 . 1 . . . B 30 LEU CB 5 17710 1 962 . 2 2 30 30 LEU CG C 13 26.482 0.118 . 1 . . . B 30 LEU CG 4 17710 1 963 . 2 2 30 30 LEU CD1 C 13 22.521 0.291 . 2 . . . B 30 LEU CD1 2 17710 1 964 . 2 2 30 30 LEU CD2 C 13 22.812 0.300 . 2 . . . B 30 LEU CD2 1 17710 1 965 . 2 2 30 30 LEU N N 15 117.408 0.101 . 1 . . . B 30 LEU N 23 17710 1 966 . 2 2 31 31 TRP H H 1 9.157 0.012 . 1 . . . B 31 TRP H 2 17710 1 967 . 2 2 31 31 TRP C C 13 179.053 0.300 . 1 . . . B 31 TRP C 1 17710 1 968 . 2 2 31 31 TRP CA C 13 59.005 0.007 . 1 . . . B 31 TRP CA 3 17710 1 969 . 2 2 31 31 TRP CB C 13 28.142 0.036 . 1 . . . B 31 TRP CB 3 17710 1 970 . 2 2 31 31 TRP N N 15 125.692 0.018 . 1 . . . B 31 TRP N 2 17710 1 971 . 2 2 32 32 PHE H H 1 9.374 0.012 . 1 . . . B 32 PHE H 2 17710 1 972 . 2 2 32 32 PHE CA C 13 61.557 0.239 . 1 . . . B 32 PHE CA 3 17710 1 973 . 2 2 32 32 PHE CB C 13 38.384 0.300 . 1 . . . B 32 PHE CB 1 17710 1 974 . 2 2 32 32 PHE N N 15 119.195 0.300 . 1 . . . B 32 PHE N 2 17710 1 975 . 2 2 33 33 GLN C C 13 177.477 0.215 . 1 . . . B 33 GLN C 3 17710 1 976 . 2 2 33 33 GLN CA C 13 56.613 0.300 . 1 . . . B 33 GLN CA 1 17710 1 977 . 2 2 33 33 GLN CB C 13 29.433 0.172 . 1 . . . B 33 GLN CB 3 17710 1 978 . 2 2 34 34 HIS H H 1 9.621 0.026 . 1 . . . B 34 HIS H 3 17710 1 979 . 2 2 34 34 HIS C C 13 175.548 0.282 . 1 . . . B 34 HIS C 2 17710 1 980 . 2 2 34 34 HIS CA C 13 58.733 0.049 . 1 . . . B 34 HIS CA 3 17710 1 981 . 2 2 34 34 HIS CB C 13 32.084 0.437 . 1 . . . B 34 HIS CB 4 17710 1 982 . 2 2 34 34 HIS CG C 13 137.404 2.253 . 1 . . . B 34 HIS CG 7 17710 1 983 . 2 2 34 34 HIS CD2 C 13 117.518 0.108 . 1 . . . B 34 HIS CD2 7 17710 1 984 . 2 2 34 34 HIS CE1 C 13 139.690 0.204 . 1 . . . B 34 HIS CE1 4 17710 1 985 . 2 2 34 34 HIS N N 15 115.948 0.073 . 1 . . . B 34 HIS N 3 17710 1 986 . 2 2 35 35 VAL C C 13 177.853 0.300 . 1 . . . B 35 VAL C 1 17710 1 987 . 2 2 35 35 VAL CA C 13 64.075 0.169 . 1 . . . B 35 VAL CA 9 17710 1 988 . 2 2 35 35 VAL CB C 13 30.626 0.051 . 1 . . . B 35 VAL CB 2 17710 1 989 . 2 2 35 35 VAL CG2 C 13 21.112 0.079 . 2 . . . B 35 VAL CG2 5 17710 1 990 . 2 2 35 35 VAL N N 15 116.902 0.004 . 1 . . . B 35 VAL N 3 17710 1 991 . 2 2 36 36 MET H H 1 7.605 0.034 . 1 . . . B 36 MET H 3 17710 1 992 . 2 2 36 36 MET C C 13 175.905 0.300 . 1 . . . B 36 MET C 1 17710 1 993 . 2 2 36 36 MET N N 15 114.145 0.036 . 1 . . . B 36 MET N 2 17710 1 994 . 2 2 37 37 LEU H H 1 7.121 0.026 . 1 . . . B 37 LEU H 3 17710 1 995 . 2 2 37 37 LEU N N 15 111.740 0.034 . 1 . . . B 37 LEU N 4 17710 1 996 . 2 2 38 38 LEU C C 13 176.457 0.300 . 1 . . . B 38 LEU C 1 17710 1 997 . 2 2 39 39 LYS H H 1 9.359 0.022 . 1 . . . B 39 LYS H 3 17710 1 998 . 2 2 39 39 LYS CA C 13 57.471 0.300 . 1 . . . B 39 LYS CA 1 17710 1 999 . 2 2 39 39 LYS N N 15 121.418 0.022 . 1 . . . B 39 LYS N 3 17710 1 1000 . 2 2 40 40 PRO CA C 13 60.451 0.300 . 1 . . . B 40 PRO CA 1 17710 1 1001 . 2 2 40 40 PRO CD C 13 51.590 0.244 . 1 . . . B 40 PRO CD 4 17710 1 1002 . 2 2 42 42 VAL C C 13 179.261 0.126 . 1 . . . B 42 VAL C 4 17710 1 1003 . 2 2 42 42 VAL CA C 13 67.223 0.316 . 1 . . . B 42 VAL CA 3 17710 1 1004 . 2 2 42 42 VAL CB C 13 30.941 0.262 . 1 . . . B 42 VAL CB 2 17710 1 1005 . 2 2 42 42 VAL CG1 C 13 23.413 0.300 . 2 . . . B 42 VAL CG1 1 17710 1 1006 . 2 2 42 42 VAL CG2 C 13 21.922 0.300 . 2 . . . B 42 VAL CG2 1 17710 1 1007 . 2 2 42 42 VAL N N 15 118.166 0.021 . 1 . . . B 42 VAL N 2 17710 1 1008 . 2 2 43 43 LEU C C 13 178.293 0.388 . 1 . . . B 43 LEU C 8 17710 1 1009 . 2 2 43 43 LEU CA C 13 57.129 0.094 . 1 . . . B 43 LEU CA 3 17710 1 1010 . 2 2 43 43 LEU CB C 13 41.030 0.300 . 1 . . . B 43 LEU CB 1 17710 1 1011 . 2 2 43 43 LEU CG C 13 26.666 0.153 . 1 . . . B 43 LEU CG 2 17710 1 1012 . 2 2 43 43 LEU CD1 C 13 21.873 0.300 . 2 . . . B 43 LEU CD1 1 17710 1 1013 . 2 2 43 43 LEU CD2 C 13 21.866 0.300 . 2 . . . B 43 LEU CD2 1 17710 1 1014 . 2 2 43 43 LEU N N 15 115.946 0.075 . 1 . . . B 43 LEU N 4 17710 1 1015 . 2 2 44 44 CYS H H 1 7.683 0.032 . 1 . . . B 44 CYS H 2 17710 1 1016 . 2 2 44 44 CYS C C 13 177.484 0.210 . 1 . . . B 44 CYS C 7 17710 1 1017 . 2 2 44 44 CYS CA C 13 59.760 0.793 . 1 . . . B 44 CYS CA 13 17710 1 1018 . 2 2 44 44 CYS CB C 13 30.651 2.786 . 1 . . . B 44 CYS CB 4 17710 1 1019 . 2 2 44 44 CYS N N 15 115.006 0.814 . 1 . . . B 44 CYS N 17 17710 1 1020 . 2 2 45 45 ILE C C 13 179.575 0.247 . 1 . . . B 45 ILE C 6 17710 1 1021 . 2 2 45 45 ILE CA C 13 62.068 0.136 . 1 . . . B 45 ILE CA 14 17710 1 1022 . 2 2 45 45 ILE CB C 13 33.583 0.345 . 1 . . . B 45 ILE CB 12 17710 1 1023 . 2 2 45 45 ILE CG1 C 13 25.847 0.024 . 1 . . . B 45 ILE CG1 4 17710 1 1024 . 2 2 45 45 ILE CG2 C 13 19.220 0.032 . 1 . . . B 45 ILE CG2 4 17710 1 1025 . 2 2 45 45 ILE CD1 C 13 8.010 0.069 . 1 . . . B 45 ILE CD1 40 17710 1 1026 . 2 2 45 45 ILE N N 15 119.384 1.920 . 1 . . . B 45 ILE N 5 17710 1 1027 . 2 2 46 46 TYR H H 1 8.958 0.053 . 1 . . . B 46 TYR H 3 17710 1 1028 . 2 2 46 46 TYR C C 13 178.397 0.035 . 1 . . . B 46 TYR C 2 17710 1 1029 . 2 2 46 46 TYR CA C 13 59.129 0.181 . 1 . . . B 46 TYR CA 3 17710 1 1030 . 2 2 46 46 TYR CB C 13 35.347 0.300 . 1 . . . B 46 TYR CB 1 17710 1 1031 . 2 2 46 46 TYR N N 15 120.126 0.331 . 1 . . . B 46 TYR N 8 17710 1 1032 . 2 2 47 47 GLU H H 1 9.681 0.005 . 1 . . . B 47 GLU H 2 17710 1 1033 . 2 2 47 47 GLU C C 13 179.907 0.129 . 1 . . . B 47 GLU C 6 17710 1 1034 . 2 2 47 47 GLU CA C 13 57.985 0.177 . 1 . . . B 47 GLU CA 5 17710 1 1035 . 2 2 47 47 GLU CB C 13 27.290 0.033 . 1 . . . B 47 GLU CB 2 17710 1 1036 . 2 2 47 47 GLU CG C 13 34.938 0.029 . 1 . . . B 47 GLU CG 2 17710 1 1037 . 2 2 47 47 GLU N N 15 121.779 0.043 . 1 . . . B 47 GLU N 4 17710 1 1038 . 2 2 48 48 ARG H H 1 9.213 0.020 . 1 . . . B 48 ARG H 2 17710 1 1039 . 2 2 48 48 ARG C C 13 181.638 0.106 . 1 . . . B 48 ARG C 5 17710 1 1040 . 2 2 48 48 ARG CA C 13 60.299 0.257 . 1 . . . B 48 ARG CA 16 17710 1 1041 . 2 2 48 48 ARG CB C 13 30.167 0.112 . 1 . . . B 48 ARG CB 7 17710 1 1042 . 2 2 48 48 ARG CG C 13 27.511 0.135 . 1 . . . B 48 ARG CG 8 17710 1 1043 . 2 2 48 48 ARG CD C 13 44.371 0.055 . 1 . . . B 48 ARG CD 6 17710 1 1044 . 2 2 48 48 ARG N N 15 119.188 0.232 . 1 . . . B 48 ARG N 13 17710 1 1045 . 2 2 49 49 VAL C C 13 177.326 0.183 . 1 . . . B 49 VAL C 9 17710 1 1046 . 2 2 49 49 VAL CA C 13 66.624 0.188 . 1 . . . B 49 VAL CA 4 17710 1 1047 . 2 2 49 49 VAL CB C 13 31.280 0.211 . 1 . . . B 49 VAL CB 3 17710 1 1048 . 2 2 49 49 VAL CG1 C 13 23.674 0.635 . 2 . . . B 49 VAL CG1 2 17710 1 1049 . 2 2 49 49 VAL CG2 C 13 22.427 0.073 . 2 . . . B 49 VAL CG2 2 17710 1 1050 . 2 2 49 49 VAL N N 15 121.326 0.053 . 1 . . . B 49 VAL N 4 17710 1 1051 . 2 2 50 50 ALA C C 13 179.594 0.173 . 1 . . . B 50 ALA C 10 17710 1 1052 . 2 2 50 50 ALA CA C 13 55.902 0.277 . 1 . . . B 50 ALA CA 13 17710 1 1053 . 2 2 50 50 ALA CB C 13 16.623 0.162 . 1 . . . B 50 ALA CB 7 17710 1 1054 . 2 2 50 50 ALA N N 15 122.955 0.356 . 1 . . . B 50 ALA N 11 17710 1 1055 . 2 2 51 51 LEU C C 13 177.990 0.294 . 1 . . . B 51 LEU C 7 17710 1 1056 . 2 2 51 51 LEU CA C 13 57.285 0.176 . 1 . . . B 51 LEU CA 14 17710 1 1057 . 2 2 51 51 LEU CB C 13 41.369 0.192 . 1 . . . B 51 LEU CB 5 17710 1 1058 . 2 2 51 51 LEU CG C 13 26.330 0.171 . 1 . . . B 51 LEU CG 2 17710 1 1059 . 2 2 51 51 LEU CD1 C 13 21.941 0.300 . 2 . . . B 51 LEU CD1 1 17710 1 1060 . 2 2 51 51 LEU CD2 C 13 21.771 0.300 . 2 . . . B 51 LEU CD2 1 17710 1 1061 . 2 2 51 51 LEU N N 15 115.737 0.292 . 1 . . . B 51 LEU N 13 17710 1 1062 . 2 2 52 52 PHE H H 1 8.863 0.012 . 1 . . . B 52 PHE H 2 17710 1 1063 . 2 2 52 52 PHE C C 13 179.142 0.183 . 1 . . . B 52 PHE C 8 17710 1 1064 . 2 2 52 52 PHE CA C 13 62.518 0.122 . 1 . . . B 52 PHE CA 9 17710 1 1065 . 2 2 52 52 PHE CB C 13 38.538 0.270 . 1 . . . B 52 PHE CB 2 17710 1 1066 . 2 2 52 52 PHE N N 15 122.707 0.169 . 1 . . . B 52 PHE N 10 17710 1 1067 . 2 2 53 53 GLY H H 1 9.027 0.010 . 1 . . . B 53 GLY H 2 17710 1 1068 . 2 2 53 53 GLY C C 13 175.378 0.225 . 1 . . . B 53 GLY C 15 17710 1 1069 . 2 2 53 53 GLY CA C 13 48.024 0.224 . 1 . . . B 53 GLY CA 24 17710 1 1070 . 2 2 53 53 GLY N N 15 110.801 0.218 . 1 . . . B 53 GLY N 16 17710 1 1071 . 2 2 54 54 VAL H H 1 7.948 0.031 . 1 . . . B 54 VAL H 2 17710 1 1072 . 2 2 54 54 VAL C C 13 177.035 0.204 . 1 . . . B 54 VAL C 11 17710 1 1073 . 2 2 54 54 VAL CA C 13 67.448 0.162 . 1 . . . B 54 VAL CA 25 17710 1 1074 . 2 2 54 54 VAL CB C 13 31.246 0.206 . 1 . . . B 54 VAL CB 10 17710 1 1075 . 2 2 54 54 VAL CG1 C 13 22.269 0.108 . 2 . . . B 54 VAL CG1 11 17710 1 1076 . 2 2 54 54 VAL CG2 C 13 21.012 0.177 . 2 . . . B 54 VAL CG2 8 17710 1 1077 . 2 2 54 54 VAL N N 15 121.926 0.158 . 1 . . . B 54 VAL N 23 17710 1 1078 . 2 2 55 55 LEU H H 1 8.646 0.011 . 1 . . . B 55 LEU H 2 17710 1 1079 . 2 2 55 55 LEU C C 13 178.175 0.460 . 1 . . . B 55 LEU C 5 17710 1 1080 . 2 2 55 55 LEU CA C 13 58.490 0.316 . 1 . . . B 55 LEU CA 9 17710 1 1081 . 2 2 55 55 LEU CB C 13 42.145 0.159 . 1 . . . B 55 LEU CB 7 17710 1 1082 . 2 2 55 55 LEU CG C 13 27.014 0.300 . 1 . . . B 55 LEU CG 1 17710 1 1083 . 2 2 55 55 LEU CD1 C 13 25.695 0.248 . 2 . . . B 55 LEU CD1 2 17710 1 1084 . 2 2 55 55 LEU CD2 C 13 25.376 0.300 . 2 . . . B 55 LEU CD2 1 17710 1 1085 . 2 2 55 55 LEU N N 15 119.894 0.170 . 1 . . . B 55 LEU N 16 17710 1 1086 . 2 2 56 56 GLY C C 13 174.618 0.131 . 1 . . . B 56 GLY C 14 17710 1 1087 . 2 2 56 56 GLY CA C 13 47.533 0.198 . 1 . . . B 56 GLY CA 28 17710 1 1088 . 2 2 56 56 GLY N N 15 106.262 0.109 . 1 . . . B 56 GLY N 12 17710 1 1089 . 2 2 57 57 ALA C C 13 178.688 0.218 . 1 . . . B 57 ALA C 13 17710 1 1090 . 2 2 57 57 ALA CA C 13 55.548 0.187 . 1 . . . B 57 ALA CA 23 17710 1 1091 . 2 2 57 57 ALA CB C 13 18.065 0.120 . 1 . . . B 57 ALA CB 17 17710 1 1092 . 2 2 57 57 ALA N N 15 123.002 0.111 . 1 . . . B 57 ALA N 13 17710 1 1093 . 2 2 58 58 ALA H H 1 8.674 0.003 . 1 . . . B 58 ALA H 2 17710 1 1094 . 2 2 58 58 ALA C C 13 179.348 0.158 . 1 . . . B 58 ALA C 13 17710 1 1095 . 2 2 58 58 ALA CA C 13 54.763 0.258 . 1 . . . B 58 ALA CA 18 17710 1 1096 . 2 2 58 58 ALA CB C 13 17.898 0.175 . 1 . . . B 58 ALA CB 13 17710 1 1097 . 2 2 58 58 ALA N N 15 118.866 0.161 . 1 . . . B 58 ALA N 17 17710 1 1098 . 2 2 59 59 LEU C C 13 177.654 0.300 . 1 . . . B 59 LEU C 1 17710 1 1099 . 2 2 59 59 LEU CA C 13 57.387 0.155 . 1 . . . B 59 LEU CA 14 17710 1 1100 . 2 2 59 59 LEU CB C 13 41.209 0.158 . 1 . . . B 59 LEU CB 10 17710 1 1101 . 2 2 59 59 LEU CG C 13 26.283 0.075 . 1 . . . B 59 LEU CG 3 17710 1 1102 . 2 2 59 59 LEU CD1 C 13 21.815 0.300 . 2 . . . B 59 LEU CD1 1 17710 1 1103 . 2 2 59 59 LEU CD2 C 13 21.744 0.300 . 2 . . . B 59 LEU CD2 1 17710 1 1104 . 2 2 59 59 LEU N N 15 115.384 0.135 . 1 . . . B 59 LEU N 20 17710 1 1105 . 2 2 60 60 ILE C C 13 180.024 0.233 . 1 . . . B 60 ILE C 10 17710 1 1106 . 2 2 60 60 ILE CA C 13 64.263 0.278 . 1 . . . B 60 ILE CA 25 17710 1 1107 . 2 2 60 60 ILE CB C 13 37.240 0.208 . 1 . . . B 60 ILE CB 16 17710 1 1108 . 2 2 60 60 ILE CG1 C 13 29.859 0.184 . 1 . . . B 60 ILE CG1 10 17710 1 1109 . 2 2 60 60 ILE CG2 C 13 16.881 0.091 . 1 . . . B 60 ILE CG2 11 17710 1 1110 . 2 2 60 60 ILE CD1 C 13 13.606 0.125 . 1 . . . B 60 ILE CD1 9 17710 1 1111 . 2 2 60 60 ILE N N 15 116.140 0.148 . 1 . . . B 60 ILE N 7 17710 1 1112 . 2 2 61 61 GLY H H 1 9.046 0.002 . 1 . . . B 61 GLY H 2 17710 1 1113 . 2 2 61 61 GLY C C 13 173.716 0.189 . 1 . . . B 61 GLY C 13 17710 1 1114 . 2 2 61 61 GLY CA C 13 45.617 0.114 . 1 . . . B 61 GLY CA 23 17710 1 1115 . 2 2 61 61 GLY N N 15 110.127 0.293 . 1 . . . B 61 GLY N 17 17710 1 1116 . 2 2 62 62 ALA H H 1 8.066 0.012 . 1 . . . B 62 ALA H 2 17710 1 1117 . 2 2 62 62 ALA C C 13 176.192 0.092 . 1 . . . B 62 ALA C 3 17710 1 1118 . 2 2 62 62 ALA CA C 13 53.268 0.146 . 1 . . . B 62 ALA CA 25 17710 1 1119 . 2 2 62 62 ALA CB C 13 19.138 0.103 . 1 . . . B 62 ALA CB 12 17710 1 1120 . 2 2 62 62 ALA N N 15 118.949 0.237 . 1 . . . B 62 ALA N 15 17710 1 1121 . 2 2 63 63 ILE CA C 13 66.739 0.151 . 1 . . . B 63 ILE CA 15 17710 1 1122 . 2 2 63 63 ILE CB C 13 37.947 0.160 . 1 . . . B 63 ILE CB 19 17710 1 1123 . 2 2 63 63 ILE CG1 C 13 29.043 0.468 . 1 . . . B 63 ILE CG1 4 17710 1 1124 . 2 2 63 63 ILE CG2 C 13 16.921 0.191 . 1 . . . B 63 ILE CG2 10 17710 1 1125 . 2 2 63 63 ILE CD1 C 13 14.543 0.153 . 1 . . . B 63 ILE CD1 8 17710 1 1126 . 2 2 63 63 ILE N N 15 116.800 0.227 . 1 . . . B 63 ILE N 4 17710 1 1127 . 2 2 64 64 ALA CA C 13 52.934 0.136 . 1 . . . B 64 ALA CA 5 17710 1 1128 . 2 2 64 64 ALA CB C 13 19.428 0.300 . 1 . . . B 64 ALA CB 1 17710 1 1129 . 2 2 64 64 ALA N N 15 123.957 0.300 . 1 . . . B 64 ALA N 1 17710 1 1130 . 2 2 65 65 PRO CA C 13 65.350 0.030 . 1 . . . B 65 PRO CA 2 17710 1 1131 . 2 2 65 65 PRO CG C 13 27.611 0.063 . 1 . . . B 65 PRO CG 2 17710 1 1132 . 2 2 65 65 PRO CD C 13 51.485 0.275 . 1 . . . B 65 PRO CD 5 17710 1 1133 . 2 2 65 65 PRO N N 15 128.226 0.174 . 1 . . . B 65 PRO N 4 17710 1 1134 . 2 2 66 66 LYS C C 13 177.500 0.300 . 1 . . . B 66 LYS C 1 17710 1 1135 . 2 2 66 66 LYS CA C 13 56.547 0.110 . 1 . . . B 66 LYS CA 3 17710 1 1136 . 2 2 66 66 LYS CB C 13 30.522 0.300 . 1 . . . B 66 LYS CB 1 17710 1 1137 . 2 2 66 66 LYS CE C 13 42.222 0.076 . 1 . . . B 66 LYS CE 2 17710 1 1138 . 2 2 66 66 LYS N N 15 116.618 0.155 . 1 . . . B 66 LYS N 2 17710 1 1139 . 2 2 67 67 THR CA C 13 60.452 0.240 . 1 . . . B 67 THR CA 10 17710 1 1140 . 2 2 67 67 THR CB C 13 69.948 0.041 . 1 . . . B 67 THR CB 8 17710 1 1141 . 2 2 67 67 THR CG2 C 13 21.879 0.061 . 1 . . . B 67 THR CG2 10 17710 1 1142 . 2 2 68 68 PRO C C 13 177.070 0.300 . 1 . . . B 68 PRO C 1 17710 1 1143 . 2 2 68 68 PRO CA C 13 63.315 0.033 . 1 . . . B 68 PRO CA 2 17710 1 1144 . 2 2 68 68 PRO CB C 13 32.458 0.117 . 1 . . . B 68 PRO CB 3 17710 1 1145 . 2 2 68 68 PRO CG C 13 28.010 0.008 . 1 . . . B 68 PRO CG 2 17710 1 1146 . 2 2 68 68 PRO CD C 13 51.735 0.207 . 1 . . . B 68 PRO CD 6 17710 1 1147 . 2 2 68 68 PRO N N 15 129.713 0.223 . 1 . . . B 68 PRO N 3 17710 1 1148 . 2 2 69 69 LEU H H 1 8.882 0.010 . 1 . . . B 69 LEU H 2 17710 1 1149 . 2 2 69 69 LEU C C 13 179.448 0.164 . 1 . . . B 69 LEU C 6 17710 1 1150 . 2 2 69 69 LEU CA C 13 57.389 0.300 . 1 . . . B 69 LEU CA 1 17710 1 1151 . 2 2 69 69 LEU CB C 13 42.737 0.300 . 1 . . . B 69 LEU CB 1 17710 1 1152 . 2 2 69 69 LEU CG C 13 26.295 0.300 . 1 . . . B 69 LEU CG 1 17710 1 1153 . 2 2 69 69 LEU CD1 C 13 23.591 0.300 . 2 . . . B 69 LEU CD1 1 17710 1 1154 . 2 2 69 69 LEU CD2 C 13 23.617 0.300 . 2 . . . B 69 LEU CD2 1 17710 1 1155 . 2 2 69 69 LEU N N 15 121.517 0.015 . 1 . . . B 69 LEU N 2 17710 1 1156 . 2 2 70 70 ARG H H 1 8.202 0.037 . 1 . . . B 70 ARG H 3 17710 1 1157 . 2 2 70 70 ARG C C 13 177.925 0.300 . 1 . . . B 70 ARG C 1 17710 1 1158 . 2 2 70 70 ARG CA C 13 58.429 0.227 . 1 . . . B 70 ARG CA 11 17710 1 1159 . 2 2 70 70 ARG CB C 13 29.391 0.149 . 1 . . . B 70 ARG CB 3 17710 1 1160 . 2 2 70 70 ARG CG C 13 26.748 0.071 . 1 . . . B 70 ARG CG 6 17710 1 1161 . 2 2 70 70 ARG CD C 13 44.579 0.104 . 1 . . . B 70 ARG CD 11 17710 1 1162 . 2 2 70 70 ARG CZ C 13 159.739 0.300 . 1 . . . B 70 ARG CZ 1 17710 1 1163 . 2 2 70 70 ARG N N 15 114.028 0.148 . 1 . . . B 70 ARG N 9 17710 1 1164 . 2 2 71 71 TYR H H 1 8.136 0.015 . 1 . . . B 71 TYR H 2 17710 1 1165 . 2 2 71 71 TYR CA C 13 57.374 0.092 . 1 . . . B 71 TYR CA 3 17710 1 1166 . 2 2 71 71 TYR N N 15 121.740 0.015 . 1 . . . B 71 TYR N 2 17710 1 1167 . 2 2 72 72 VAL C C 13 177.702 0.132 . 1 . . . B 72 VAL C 13 17710 1 1168 . 2 2 72 72 VAL CA C 13 66.098 0.174 . 1 . . . B 72 VAL CA 22 17710 1 1169 . 2 2 72 72 VAL CB C 13 31.343 0.089 . 1 . . . B 72 VAL CB 7 17710 1 1170 . 2 2 72 72 VAL CG1 C 13 22.760 0.073 . 2 . . . B 72 VAL CG1 6 17710 1 1171 . 2 2 72 72 VAL CG2 C 13 21.150 0.404 . 2 . . . B 72 VAL CG2 12 17710 1 1172 . 2 2 72 72 VAL N N 15 118.416 0.293 . 1 . . . B 72 VAL N 6 17710 1 1173 . 2 2 73 73 ALA H H 1 9.015 0.030 . 1 . . . B 73 ALA H 3 17710 1 1174 . 2 2 73 73 ALA C C 13 179.763 0.155 . 1 . . . B 73 ALA C 10 17710 1 1175 . 2 2 73 73 ALA CA C 13 55.785 0.150 . 1 . . . B 73 ALA CA 31 17710 1 1176 . 2 2 73 73 ALA CB C 13 19.265 0.132 . 1 . . . B 73 ALA CB 17 17710 1 1177 . 2 2 73 73 ALA N N 15 120.283 0.342 . 1 . . . B 73 ALA N 20 17710 1 1178 . 2 2 74 74 MET H H 1 8.163 0.008 . 1 . . . B 74 MET H 2 17710 1 1179 . 2 2 74 74 MET C C 13 177.223 0.236 . 1 . . . B 74 MET C 12 17710 1 1180 . 2 2 74 74 MET CA C 13 61.023 0.161 . 1 . . . B 74 MET CA 16 17710 1 1181 . 2 2 74 74 MET CB C 13 33.777 0.092 . 1 . . . B 74 MET CB 3 17710 1 1182 . 2 2 74 74 MET CG C 13 35.778 0.203 . 1 . . . B 74 MET CG 6 17710 1 1183 . 2 2 74 74 MET N N 15 115.547 0.203 . 1 . . . B 74 MET N 14 17710 1 1184 . 2 2 75 75 VAL H H 1 7.554 0.034 . 1 . . . B 75 VAL H 2 17710 1 1185 . 2 2 75 75 VAL C C 13 177.166 0.124 . 1 . . . B 75 VAL C 5 17710 1 1186 . 2 2 75 75 VAL CA C 13 67.581 0.250 . 1 . . . B 75 VAL CA 13 17710 1 1187 . 2 2 75 75 VAL CB C 13 31.408 0.100 . 1 . . . B 75 VAL CB 4 17710 1 1188 . 2 2 75 75 VAL CG1 C 13 23.448 0.034 . 2 . . . B 75 VAL CG1 4 17710 1 1189 . 2 2 75 75 VAL CG2 C 13 21.778 0.300 . 2 . . . B 75 VAL CG2 1 17710 1 1190 . 2 2 75 75 VAL N N 15 118.690 0.254 . 1 . . . B 75 VAL N 16 17710 1 1191 . 2 2 76 76 ILE C C 13 178.680 0.168 . 1 . . . B 76 ILE C 11 17710 1 1192 . 2 2 76 76 ILE CA C 13 65.839 0.221 . 1 . . . B 76 ILE CA 23 17710 1 1193 . 2 2 76 76 ILE CB C 13 38.414 0.257 . 1 . . . B 76 ILE CB 9 17710 1 1194 . 2 2 76 76 ILE CG1 C 13 31.176 0.211 . 1 . . . B 76 ILE CG1 7 17710 1 1195 . 2 2 76 76 ILE CG2 C 13 17.003 0.122 . 1 . . . B 76 ILE CG2 8 17710 1 1196 . 2 2 76 76 ILE CD1 C 13 14.703 0.196 . 1 . . . B 76 ILE CD1 3 17710 1 1197 . 2 2 76 76 ILE N N 15 118.959 0.210 . 1 . . . B 76 ILE N 13 17710 1 1198 . 2 2 77 77 TRP H H 1 9.515 0.015 . 1 . . . B 77 TRP H 2 17710 1 1199 . 2 2 77 77 TRP C C 13 177.153 0.135 . 1 . . . B 77 TRP C 8 17710 1 1200 . 2 2 77 77 TRP CA C 13 58.779 0.111 . 1 . . . B 77 TRP CA 12 17710 1 1201 . 2 2 77 77 TRP CB C 13 30.494 0.281 . 1 . . . B 77 TRP CB 11 17710 1 1202 . 2 2 77 77 TRP CG C 13 114.126 0.300 . 1 . . . B 77 TRP CG 1 17710 1 1203 . 2 2 77 77 TRP CD1 C 13 122.582 0.300 . 1 . . . B 77 TRP CD1 1 17710 1 1204 . 2 2 77 77 TRP N N 15 125.440 0.096 . 1 . . . B 77 TRP N 17 17710 1 1205 . 2 2 78 78 LEU H H 1 9.367 0.005 . 1 . . . B 78 LEU H 2 17710 1 1206 . 2 2 78 78 LEU C C 13 178.381 0.099 . 1 . . . B 78 LEU C 5 17710 1 1207 . 2 2 78 78 LEU CA C 13 58.041 0.256 . 1 . . . B 78 LEU CA 9 17710 1 1208 . 2 2 78 78 LEU CB C 13 43.807 0.230 . 1 . . . B 78 LEU CB 6 17710 1 1209 . 2 2 78 78 LEU CG C 13 27.131 0.216 . 1 . . . B 78 LEU CG 4 17710 1 1210 . 2 2 78 78 LEU CD1 C 13 23.311 0.300 . 2 . . . B 78 LEU CD1 1 17710 1 1211 . 2 2 78 78 LEU CD2 C 13 23.168 0.300 . 2 . . . B 78 LEU CD2 1 17710 1 1212 . 2 2 78 78 LEU N N 15 118.968 0.194 . 1 . . . B 78 LEU N 13 17710 1 1213 . 2 2 79 79 TYR C C 13 176.777 0.210 . 1 . . . B 79 TYR C 5 17710 1 1214 . 2 2 79 79 TYR CA C 13 62.849 0.235 . 1 . . . B 79 TYR CA 3 17710 1 1215 . 2 2 79 79 TYR N N 15 118.181 0.222 . 1 . . . B 79 TYR N 6 17710 1 1216 . 2 2 80 80 SER C C 13 175.943 0.092 . 1 . . . B 80 SER C 8 17710 1 1217 . 2 2 80 80 SER CA C 13 63.515 0.093 . 1 . . . B 80 SER CA 15 17710 1 1218 . 2 2 80 80 SER CB C 13 63.941 0.300 . 1 . . . B 80 SER CB 1 17710 1 1219 . 2 2 80 80 SER N N 15 114.286 0.173 . 1 . . . B 80 SER N 8 17710 1 1220 . 2 2 81 81 ALA C C 13 178.208 0.148 . 1 . . . B 81 ALA C 4 17710 1 1221 . 2 2 81 81 ALA CA C 13 55.224 0.139 . 1 . . . B 81 ALA CA 18 17710 1 1222 . 2 2 81 81 ALA CB C 13 17.897 0.096 . 1 . . . B 81 ALA CB 9 17710 1 1223 . 2 2 81 81 ALA N N 15 121.070 0.164 . 1 . . . B 81 ALA N 11 17710 1 1224 . 2 2 82 82 PHE C C 13 176.975 0.033 . 1 . . . B 82 PHE C 2 17710 1 1225 . 2 2 82 82 PHE CA C 13 62.132 0.255 . 1 . . . B 82 PHE CA 6 17710 1 1226 . 2 2 82 82 PHE CB C 13 38.497 0.300 . 1 . . . B 82 PHE CB 1 17710 1 1227 . 2 2 82 82 PHE N N 15 117.560 0.068 . 1 . . . B 82 PHE N 5 17710 1 1228 . 2 2 83 83 ARG C C 13 178.637 0.085 . 1 . . . B 83 ARG C 7 17710 1 1229 . 2 2 83 83 ARG CA C 13 60.291 0.584 . 1 . . . B 83 ARG CA 10 17710 1 1230 . 2 2 83 83 ARG CB C 13 28.625 0.036 . 1 . . . B 83 ARG CB 2 17710 1 1231 . 2 2 83 83 ARG CG C 13 26.715 0.649 . 1 . . . B 83 ARG CG 2 17710 1 1232 . 2 2 83 83 ARG CD C 13 43.764 0.100 . 1 . . . B 83 ARG CD 2 17710 1 1233 . 2 2 83 83 ARG N N 15 117.110 0.185 . 1 . . . B 83 ARG N 3 17710 1 1234 . 2 2 84 84 GLY C C 13 177.091 0.256 . 1 . . . B 84 GLY C 9 17710 1 1235 . 2 2 84 84 GLY CA C 13 46.128 0.261 . 1 . . . B 84 GLY CA 13 17710 1 1236 . 2 2 84 84 GLY N N 15 105.915 0.270 . 1 . . . B 84 GLY N 11 17710 1 1237 . 2 2 85 85 VAL C C 13 176.387 0.304 . 1 . . . B 85 VAL C 6 17710 1 1238 . 2 2 85 85 VAL CA C 13 66.960 0.198 . 1 . . . B 85 VAL CA 16 17710 1 1239 . 2 2 85 85 VAL CB C 13 31.066 0.289 . 1 . . . B 85 VAL CB 5 17710 1 1240 . 2 2 85 85 VAL CG1 C 13 23.638 0.278 . 2 . . . B 85 VAL CG1 4 17710 1 1241 . 2 2 85 85 VAL CG2 C 13 21.858 0.069 . 2 . . . B 85 VAL CG2 4 17710 1 1242 . 2 2 85 85 VAL N N 15 124.985 0.240 . 1 . . . B 85 VAL N 13 17710 1 1243 . 2 2 86 86 GLN C C 13 179.586 0.523 . 1 . . . B 86 GLN C 2 17710 1 1244 . 2 2 86 86 GLN CA C 13 59.505 0.113 . 1 . . . B 86 GLN CA 3 17710 1 1245 . 2 2 86 86 GLN CB C 13 28.762 0.269 . 1 . . . B 86 GLN CB 4 17710 1 1246 . 2 2 86 86 GLN CG C 13 34.909 0.059 . 1 . . . B 86 GLN CG 2 17710 1 1247 . 2 2 86 86 GLN N N 15 116.522 0.164 . 1 . . . B 86 GLN N 5 17710 1 1248 . 2 2 87 87 LEU H H 1 8.955 0.025 . 1 . . . B 87 LEU H 2 17710 1 1249 . 2 2 87 87 LEU C C 13 178.396 0.357 . 1 . . . B 87 LEU C 4 17710 1 1250 . 2 2 87 87 LEU CA C 13 57.847 0.244 . 1 . . . B 87 LEU CA 8 17710 1 1251 . 2 2 87 87 LEU CB C 13 41.924 0.206 . 1 . . . B 87 LEU CB 4 17710 1 1252 . 2 2 87 87 LEU CG C 13 26.767 0.247 . 1 . . . B 87 LEU CG 2 17710 1 1253 . 2 2 87 87 LEU CD1 C 13 23.627 0.300 . 2 . . . B 87 LEU CD1 1 17710 1 1254 . 2 2 87 87 LEU CD2 C 13 23.596 0.300 . 2 . . . B 87 LEU CD2 1 17710 1 1255 . 2 2 87 87 LEU N N 15 121.211 0.179 . 1 . . . B 87 LEU N 7 17710 1 1256 . 2 2 88 88 THR H H 1 8.764 0.046 . 1 . . . B 88 THR H 2 17710 1 1257 . 2 2 88 88 THR C C 13 180.013 0.300 . 1 . . . B 88 THR C 1 17710 1 1258 . 2 2 88 88 THR CA C 13 65.112 0.115 . 1 . . . B 88 THR CA 16 17710 1 1259 . 2 2 88 88 THR CB C 13 68.805 0.088 . 1 . . . B 88 THR CB 13 17710 1 1260 . 2 2 88 88 THR CG2 C 13 24.796 0.115 . 1 . . . B 88 THR CG2 14 17710 1 1261 . 2 2 88 88 THR N N 15 108.251 0.245 . 1 . . . B 88 THR N 6 17710 1 1262 . 2 2 89 89 TYR H H 1 9.868 0.002 . 1 . . . B 89 TYR H 2 17710 1 1263 . 2 2 89 89 TYR C C 13 177.244 0.300 . 1 . . . B 89 TYR C 1 17710 1 1264 . 2 2 89 89 TYR N N 15 127.947 0.039 . 1 . . . B 89 TYR N 2 17710 1 1265 . 2 2 90 90 GLU H H 1 8.515 0.020 . 1 . . . B 90 GLU H 2 17710 1 1266 . 2 2 90 90 GLU C C 13 178.671 0.348 . 1 . . . B 90 GLU C 2 17710 1 1267 . 2 2 90 90 GLU N N 15 121.163 0.032 . 1 . . . B 90 GLU N 2 17710 1 1268 . 2 2 91 91 HIS H H 1 9.102 0.008 . 1 . . . B 91 HIS H 3 17710 1 1269 . 2 2 91 91 HIS C C 13 177.605 0.067 . 1 . . . B 91 HIS C 5 17710 1 1270 . 2 2 91 91 HIS CA C 13 57.085 0.057 . 1 . . . B 91 HIS CA 6 17710 1 1271 . 2 2 91 91 HIS CB C 13 34.128 0.104 . 1 . . . B 91 HIS CB 3 17710 1 1272 . 2 2 91 91 HIS CG C 13 136.131 0.120 . 1 . . . B 91 HIS CG 6 17710 1 1273 . 2 2 91 91 HIS CD2 C 13 113.845 0.059 . 1 . . . B 91 HIS CD2 5 17710 1 1274 . 2 2 91 91 HIS CE1 C 13 141.123 0.064 . 1 . . . B 91 HIS CE1 5 17710 1 1275 . 2 2 91 91 HIS N N 15 120.459 0.180 . 1 . . . B 91 HIS N 5 17710 1 1276 . 2 2 92 92 THR H H 1 9.550 0.009 . 1 . . . B 92 THR H 2 17710 1 1277 . 2 2 92 92 THR C C 13 176.189 0.300 . 1 . . . B 92 THR C 1 17710 1 1278 . 2 2 92 92 THR CA C 13 67.058 0.205 . 1 . . . B 92 THR CA 4 17710 1 1279 . 2 2 92 92 THR CB C 13 68.564 0.183 . 1 . . . B 92 THR CB 3 17710 1 1280 . 2 2 92 92 THR CG2 C 13 27.476 0.300 . 1 . . . B 92 THR CG2 1 17710 1 1281 . 2 2 92 92 THR N N 15 115.463 0.141 . 1 . . . B 92 THR N 3 17710 1 1282 . 2 2 93 93 MET C C 13 176.972 0.093 . 1 . . . B 93 MET C 4 17710 1 1283 . 2 2 93 93 MET CA C 13 62.369 0.117 . 1 . . . B 93 MET CA 5 17710 1 1284 . 2 2 93 93 MET CB C 13 33.515 0.300 . 1 . . . B 93 MET CB 1 17710 1 1285 . 2 2 93 93 MET CG C 13 35.406 0.300 . 1 . . . B 93 MET CG 1 17710 1 1286 . 2 2 93 93 MET N N 15 117.153 0.150 . 1 . . . B 93 MET N 6 17710 1 1287 . 2 2 94 94 LEU H H 1 8.497 0.300 . 1 . . . B 94 LEU H 1 17710 1 1288 . 2 2 94 94 LEU CA C 13 57.489 0.077 . 1 . . . B 94 LEU CA 8 17710 1 1289 . 2 2 94 94 LEU CB C 13 41.432 0.089 . 1 . . . B 94 LEU CB 2 17710 1 1290 . 2 2 94 94 LEU CG C 13 26.603 0.055 . 1 . . . B 94 LEU CG 2 17710 1 1291 . 2 2 94 94 LEU CD1 C 13 22.658 0.101 . 2 . . . B 94 LEU CD1 2 17710 1 1292 . 2 2 94 94 LEU CD2 C 13 22.759 0.300 . 2 . . . B 94 LEU CD2 1 17710 1 1293 . 2 2 94 94 LEU N N 15 117.981 0.315 . 1 . . . B 94 LEU N 10 17710 1 1294 . 2 2 95 95 GLN C C 13 178.331 0.045 . 1 . . . B 95 GLN C 2 17710 1 1295 . 2 2 95 95 GLN CA C 13 57.604 0.300 . 1 . . . B 95 GLN CA 1 17710 1 1296 . 2 2 95 95 GLN CB C 13 28.200 0.300 . 1 . . . B 95 GLN CB 1 17710 1 1297 . 2 2 96 96 LEU C C 13 177.842 0.134 . 1 . . . B 96 LEU C 5 17710 1 1298 . 2 2 96 96 LEU CA C 13 57.747 0.300 . 1 . . . B 96 LEU CA 2 17710 1 1299 . 2 2 96 96 LEU CB C 13 41.721 0.068 . 1 . . . B 96 LEU CB 2 17710 1 1300 . 2 2 96 96 LEU CG C 13 27.022 0.300 . 1 . . . B 96 LEU CG 1 17710 1 1301 . 2 2 96 96 LEU CD1 C 13 23.513 0.300 . 2 . . . B 96 LEU CD1 1 17710 1 1302 . 2 2 96 96 LEU CD2 C 13 22.940 0.300 . 2 . . . B 96 LEU CD2 1 17710 1 1303 . 2 2 96 96 LEU N N 15 118.174 0.129 . 1 . . . B 96 LEU N 2 17710 1 1304 . 2 2 97 97 TYR H H 1 8.485 0.004 . 1 . . . B 97 TYR H 2 17710 1 1305 . 2 2 97 97 TYR CA C 13 57.581 0.199 . 1 . . . B 97 TYR CA 6 17710 1 1306 . 2 2 97 97 TYR N N 15 117.359 0.153 . 1 . . . B 97 TYR N 7 17710 1 1307 . 2 2 98 98 PRO CA C 13 63.847 0.300 . 1 . . . B 98 PRO CA 1 17710 1 1308 . 2 2 98 98 PRO CD C 13 50.919 0.110 . 1 . . . B 98 PRO CD 3 17710 1 1309 . 2 2 98 98 PRO N N 15 130.765 0.300 . 1 . . . B 98 PRO N 1 17710 1 1310 . 2 2 99 99 SER CA C 13 58.145 0.263 . 1 . . . B 99 SER CA 7 17710 1 1311 . 2 2 99 99 SER CB C 13 64.506 0.157 . 1 . . . B 99 SER CB 3 17710 1 1312 . 2 2 100 100 PRO CD C 13 50.825 0.084 . 1 . . . B 100 PRO CD 3 17710 1 1313 . 2 2 100 100 PRO N N 15 130.137 0.300 . 1 . . . B 100 PRO N 1 17710 1 1314 . 2 2 101 101 PHE C C 13 174.992 0.300 . 1 . . . B 101 PHE C 1 17710 1 1315 . 2 2 102 102 ALA H H 1 7.383 0.024 . 1 . . . B 102 ALA H 2 17710 1 1316 . 2 2 102 102 ALA C C 13 176.810 0.300 . 1 . . . B 102 ALA C 1 17710 1 1317 . 2 2 102 102 ALA CA C 13 54.355 0.017 . 1 . . . B 102 ALA CA 2 17710 1 1318 . 2 2 102 102 ALA N N 15 120.614 0.024 . 1 . . . B 102 ALA N 2 17710 1 1319 . 2 2 103 103 THR H H 1 9.278 0.020 . 1 . . . B 103 THR H 2 17710 1 1320 . 2 2 103 103 THR C C 13 175.666 0.155 . 1 . . . B 103 THR C 2 17710 1 1321 . 2 2 103 103 THR CA C 13 59.838 0.300 . 1 . . . B 103 THR CA 1 17710 1 1322 . 2 2 103 103 THR CB C 13 67.623 0.300 . 1 . . . B 103 THR CB 1 17710 1 1323 . 2 2 103 103 THR CG2 C 13 20.002 0.300 . 1 . . . B 103 THR CG2 1 17710 1 1324 . 2 2 103 103 THR N N 15 112.507 0.194 . 1 . . . B 103 THR N 5 17710 1 1325 . 2 2 104 104 CYS H H 1 9.934 0.012 . 1 . . . B 104 CYS H 2 17710 1 1326 . 2 2 104 104 CYS C C 13 174.474 0.300 . 1 . . . B 104 CYS C 1 17710 1 1327 . 2 2 104 104 CYS CA C 13 64.988 0.300 . 1 . . . B 104 CYS CA 1 17710 1 1328 . 2 2 104 104 CYS CB C 13 42.988 0.300 . 1 . . . B 104 CYS CB 1 17710 1 1329 . 2 2 104 104 CYS N N 15 122.754 0.031 . 1 . . . B 104 CYS N 3 17710 1 1330 . 2 2 105 105 ASP H H 1 8.153 0.005 . 1 . . . B 105 ASP H 2 17710 1 1331 . 2 2 105 105 ASP CB C 13 41.030 0.300 . 1 . . . B 105 ASP CB 1 17710 1 1332 . 2 2 105 105 ASP N N 15 121.350 0.012 . 1 . . . B 105 ASP N 2 17710 1 1333 . 2 2 108 108 VAL C C 13 175.472 0.115 . 1 . . . B 108 VAL C 3 17710 1 1334 . 2 2 108 108 VAL CA C 13 61.483 0.237 . 1 . . . B 108 VAL CA 8 17710 1 1335 . 2 2 108 108 VAL CB C 13 32.076 0.300 . 1 . . . B 108 VAL CB 1 17710 1 1336 . 2 2 108 108 VAL CG1 C 13 22.907 0.056 . 2 . . . B 108 VAL CG1 4 17710 1 1337 . 2 2 108 108 VAL CG2 C 13 21.098 0.044 . 2 . . . B 108 VAL CG2 4 17710 1 1338 . 2 2 108 108 VAL N N 15 112.506 0.026 . 1 . . . B 108 VAL N 3 17710 1 1339 . 2 2 109 109 ARG N N 15 112.150 0.050 . 1 . . . B 109 ARG N 3 17710 1 1340 . 2 2 110 110 PHE CA C 13 58.681 0.114 . 1 . . . B 110 PHE CA 2 17710 1 1341 . 2 2 111 111 PRO CA C 13 65.848 0.300 . 1 . . . B 111 PRO CA 1 17710 1 1342 . 2 2 111 111 PRO CD C 13 51.081 0.220 . 1 . . . B 111 PRO CD 4 17710 1 1343 . 2 2 112 112 GLU C C 13 177.165 0.300 . 1 . . . B 112 GLU C 1 17710 1 1344 . 2 2 113 113 TRP H H 1 9.706 0.060 . 1 . . . B 113 TRP H 3 17710 1 1345 . 2 2 113 113 TRP CA C 13 53.381 0.091 . 1 . . . B 113 TRP CA 2 17710 1 1346 . 2 2 113 113 TRP N N 15 111.820 0.076 . 1 . . . B 113 TRP N 3 17710 1 1347 . 2 2 114 114 LEU CB C 13 41.351 0.300 . 1 . . . B 114 LEU CB 1 17710 1 1348 . 2 2 115 115 PRO CA C 13 61.148 0.061 . 1 . . . B 115 PRO CA 2 17710 1 1349 . 2 2 115 115 PRO CB C 13 30.280 0.008 . 1 . . . B 115 PRO CB 2 17710 1 1350 . 2 2 115 115 PRO CG C 13 26.706 0.066 . 1 . . . B 115 PRO CG 2 17710 1 1351 . 2 2 115 115 PRO CD C 13 49.865 0.001 . 1 . . . B 115 PRO CD 2 17710 1 1352 . 2 2 116 116 LEU C C 13 178.163 0.059 . 1 . . . B 116 LEU C 3 17710 1 1353 . 2 2 116 116 LEU CA C 13 58.746 0.037 . 1 . . . B 116 LEU CA 2 17710 1 1354 . 2 2 116 116 LEU CB C 13 42.932 0.300 . 1 . . . B 116 LEU CB 1 17710 1 1355 . 2 2 116 116 LEU CG C 13 26.521 0.300 . 1 . . . B 116 LEU CG 1 17710 1 1356 . 2 2 117 117 ASP C C 13 177.528 0.082 . 1 . . . B 117 ASP C 2 17710 1 1357 . 2 2 117 117 ASP CB C 13 41.252 0.054 . 1 . . . B 117 ASP CB 2 17710 1 1358 . 2 2 117 117 ASP N N 15 116.302 0.080 . 1 . . . B 117 ASP N 3 17710 1 1359 . 2 2 118 118 LYS H H 1 7.538 0.036 . 1 . . . B 118 LYS H 3 17710 1 1360 . 2 2 118 118 LYS CD C 13 27.953 0.098 . 1 . . . B 118 LYS CD 2 17710 1 1361 . 2 2 118 118 LYS N N 15 118.983 0.119 . 1 . . . B 118 LYS N 4 17710 1 1362 . 2 2 119 119 TRP C C 13 177.867 0.300 . 1 . . . B 119 TRP C 1 17710 1 1363 . 2 2 120 120 VAL H H 1 8.936 0.019 . 1 . . . B 120 VAL H 2 17710 1 1364 . 2 2 120 120 VAL CA C 13 58.651 0.114 . 1 . . . B 120 VAL CA 7 17710 1 1365 . 2 2 120 120 VAL CB C 13 31.821 0.110 . 1 . . . B 120 VAL CB 4 17710 1 1366 . 2 2 120 120 VAL CG2 C 13 20.697 0.300 . 2 . . . B 120 VAL CG2 1 17710 1 1367 . 2 2 120 120 VAL N N 15 113.149 0.024 . 1 . . . B 120 VAL N 2 17710 1 1368 . 2 2 121 121 PRO C C 13 178.888 0.300 . 1 . . . B 121 PRO C 1 17710 1 1369 . 2 2 121 121 PRO CA C 13 65.185 0.015 . 1 . . . B 121 PRO CA 3 17710 1 1370 . 2 2 121 121 PRO CB C 13 31.781 0.162 . 1 . . . B 121 PRO CB 4 17710 1 1371 . 2 2 121 121 PRO CG C 13 27.660 0.300 . 1 . . . B 121 PRO CG 1 17710 1 1372 . 2 2 121 121 PRO CD C 13 50.590 0.079 . 1 . . . B 121 PRO CD 8 17710 1 1373 . 2 2 122 122 GLN H H 1 9.809 0.005 . 1 . . . B 122 GLN H 2 17710 1 1374 . 2 2 122 122 GLN C C 13 174.326 0.300 . 1 . . . B 122 GLN C 1 17710 1 1375 . 2 2 122 122 GLN CA C 13 58.463 0.300 . 1 . . . B 122 GLN CA 1 17710 1 1376 . 2 2 122 122 GLN N N 15 116.304 0.039 . 1 . . . B 122 GLN N 2 17710 1 1377 . 2 2 123 123 VAL H H 1 8.219 0.004 . 1 . . . B 123 VAL H 2 17710 1 1378 . 2 2 123 123 VAL C C 13 175.777 0.065 . 1 . . . B 123 VAL C 2 17710 1 1379 . 2 2 123 123 VAL CA C 13 61.689 0.292 . 1 . . . B 123 VAL CA 8 17710 1 1380 . 2 2 123 123 VAL CB C 13 35.373 0.087 . 1 . . . B 123 VAL CB 4 17710 1 1381 . 2 2 123 123 VAL CG2 C 13 21.181 0.300 . 2 . . . B 123 VAL CG2 1 17710 1 1382 . 2 2 123 123 VAL N N 15 113.254 0.054 . 1 . . . B 123 VAL N 3 17710 1 1383 . 2 2 124 124 PHE C C 13 172.759 0.249 . 1 . . . B 124 PHE C 4 17710 1 1384 . 2 2 124 124 PHE CB C 13 39.318 0.300 . 1 . . . B 124 PHE CB 1 17710 1 1385 . 2 2 124 124 PHE N N 15 112.242 0.017 . 1 . . . B 124 PHE N 2 17710 1 1386 . 2 2 125 125 VAL H H 1 7.799 0.022 . 1 . . . B 125 VAL H 3 17710 1 1387 . 2 2 125 125 VAL C C 13 177.034 0.300 . 1 . . . B 125 VAL C 1 17710 1 1388 . 2 2 125 125 VAL CA C 13 61.950 0.164 . 1 . . . B 125 VAL CA 7 17710 1 1389 . 2 2 125 125 VAL CB C 13 33.376 0.164 . 1 . . . B 125 VAL CB 2 17710 1 1390 . 2 2 125 125 VAL CG1 C 13 24.379 0.300 . 2 . . . B 125 VAL CG1 1 17710 1 1391 . 2 2 125 125 VAL CG2 C 13 21.389 0.300 . 2 . . . B 125 VAL CG2 1 17710 1 1392 . 2 2 125 125 VAL N N 15 115.233 0.352 . 1 . . . B 125 VAL N 7 17710 1 1393 . 2 2 126 126 ALA H H 1 9.014 0.030 . 1 . . . B 126 ALA H 3 17710 1 1394 . 2 2 126 126 ALA C C 13 175.920 0.300 . 1 . . . B 126 ALA C 1 17710 1 1395 . 2 2 126 126 ALA CA C 13 54.493 0.067 . 1 . . . B 126 ALA CA 8 17710 1 1396 . 2 2 126 126 ALA CB C 13 17.215 0.018 . 1 . . . B 126 ALA CB 6 17710 1 1397 . 2 2 126 126 ALA N N 15 130.709 0.039 . 1 . . . B 126 ALA N 4 17710 1 1398 . 2 2 127 127 SER H H 1 8.145 0.026 . 1 . . . . 127 SER HN 2 17710 1 1399 . 2 2 127 127 SER CA C 13 58.101 0.300 . 1 . . . . 127 SER CA 1 17710 1 1400 . 2 2 127 127 SER CB C 13 64.539 0.300 . 1 . . . . 127 SER CB 1 17710 1 1401 . 2 2 127 127 SER N N 15 112.716 0.005 . 1 . . . . 127 SER N 2 17710 1 1402 . 2 2 128 128 GLY H H 1 8.595 0.058 . 1 . . . . 128 GLY HN 2 17710 1 1403 . 2 2 128 128 GLY C C 13 177.047 0.300 . 1 . . . . 128 GLY C 1 17710 1 1404 . 2 2 128 128 GLY CA C 13 46.296 0.123 . 1 . . . . 128 GLY CA 2 17710 1 1405 . 2 2 128 128 GLY N N 15 106.487 0.017 . 1 . . . . 128 GLY N 2 17710 1 1406 . 2 2 129 129 ASP C C 13 177.916 0.300 . 1 . . . . 129 ASP C 1 17710 1 1407 . 2 2 129 129 ASP CB C 13 43.975 0.134 . 1 . . . . 129 ASP CB 2 17710 1 1408 . 2 2 130 130 CYS H H 1 9.948 0.003 . 1 . . . . 130 CYS HN 2 17710 1 1409 . 2 2 130 130 CYS C C 13 173.312 0.300 . 1 . . . . 130 CYS C 1 17710 1 1410 . 2 2 130 130 CYS CA C 13 64.581 0.074 . 1 . . . . 130 CYS CA 2 17710 1 1411 . 2 2 130 130 CYS CB C 13 42.879 0.043 . 1 . . . . 130 CYS CB 2 17710 1 1412 . 2 2 130 130 CYS N N 15 122.984 0.016 . 1 . . . . 130 CYS N 2 17710 1 1413 . 2 2 131 131 ALA H H 1 9.869 0.029 . 1 . . . . 131 ALA HN 2 17710 1 1414 . 2 2 131 131 ALA CA C 13 52.640 0.300 . 1 . . . . 131 ALA CA 1 17710 1 1415 . 2 2 131 131 ALA CB C 13 18.497 0.300 . 1 . . . . 131 ALA CB 1 17710 1 1416 . 2 2 131 131 ALA N N 15 121.534 0.128 . 1 . . . . 131 ALA N 2 17710 1 1417 . 2 2 136 136 ASP C C 13 172.916 0.300 . 1 . . . . 136 ASP C 1 17710 1 1418 . 2 2 137 137 PHE H H 1 8.959 0.005 . 1 . . . . 137 PHE HN 2 17710 1 1419 . 2 2 137 137 PHE CA C 13 57.310 0.300 . 1 . . . . 137 PHE CA 1 17710 1 1420 . 2 2 137 137 PHE CB C 13 42.927 0.300 . 1 . . . . 137 PHE CB 1 17710 1 1421 . 2 2 137 137 PHE N N 15 117.677 0.047 . 1 . . . . 137 PHE N 2 17710 1 1422 . 2 2 138 138 LEU CB C 13 43.547 0.300 . 1 . . . . 138 LEU CB 1 17710 1 1423 . 2 2 139 139 GLY C C 13 176.262 0.300 . 1 . . . . 139 GLY C 1 17710 1 1424 . 2 2 139 139 GLY CA C 13 46.123 0.300 . 1 . . . . 139 GLY CA 1 17710 1 1425 . 2 2 140 140 LEU CB C 13 40.503 0.012 . 1 . . . . 140 LEU CB 2 17710 1 1426 . 2 2 140 140 LEU N N 15 124.207 0.300 . 1 . . . . 140 LEU N 1 17710 1 1427 . 2 2 142 142 MET CA C 13 56.442 0.300 . 1 . . . B 142 MET CA 1 17710 1 1428 . 2 2 143 143 PRO CA C 13 63.254 0.300 . 1 . . . B 143 PRO CA 1 17710 1 1429 . 2 2 143 143 PRO CD C 13 51.480 0.002 . 1 . . . B 143 PRO CD 2 17710 1 1430 . 2 2 144 144 GLN C C 13 177.307 0.300 . 1 . . . B 144 GLN C 1 17710 1 1431 . 2 2 145 145 TRP H H 1 8.386 0.037 . 1 . . . B 145 TRP H 2 17710 1 1432 . 2 2 145 145 TRP C C 13 178.709 0.579 . 1 . . . B 145 TRP C 4 17710 1 1433 . 2 2 145 145 TRP CA C 13 59.535 0.203 . 1 . . . B 145 TRP CA 2 17710 1 1434 . 2 2 145 145 TRP CB C 13 29.345 0.087 . 1 . . . B 145 TRP CB 4 17710 1 1435 . 2 2 145 145 TRP N N 15 120.795 0.006 . 1 . . . B 145 TRP N 2 17710 1 1436 . 2 2 146 146 LEU H H 1 9.033 0.008 . 1 . . . B 146 LEU H 3 17710 1 1437 . 2 2 146 146 LEU C C 13 177.115 0.169 . 1 . . . B 146 LEU C 9 17710 1 1438 . 2 2 146 146 LEU CA C 13 57.793 0.385 . 1 . . . B 146 LEU CA 9 17710 1 1439 . 2 2 146 146 LEU CB C 13 41.616 0.072 . 1 . . . B 146 LEU CB 3 17710 1 1440 . 2 2 146 146 LEU CG C 13 26.151 0.009 . 1 . . . B 146 LEU CG 2 17710 1 1441 . 2 2 146 146 LEU CD1 C 13 22.670 0.300 . 2 . . . B 146 LEU CD1 1 17710 1 1442 . 2 2 146 146 LEU CD2 C 13 22.670 0.300 . 2 . . . B 146 LEU CD2 1 17710 1 1443 . 2 2 146 146 LEU N N 15 118.336 0.119 . 1 . . . B 146 LEU N 12 17710 1 1444 . 2 2 147 147 LEU H H 1 8.480 0.032 . 1 . . . B 147 LEU H 3 17710 1 1445 . 2 2 147 147 LEU C C 13 178.787 0.168 . 1 . . . B 147 LEU C 10 17710 1 1446 . 2 2 147 147 LEU CA C 13 58.052 0.132 . 1 . . . B 147 LEU CA 14 17710 1 1447 . 2 2 147 147 LEU CB C 13 41.047 0.213 . 1 . . . B 147 LEU CB 5 17710 1 1448 . 2 2 147 147 LEU CG C 13 27.480 0.266 . 1 . . . B 147 LEU CG 5 17710 1 1449 . 2 2 147 147 LEU CD1 C 13 24.363 0.026 . 2 . . . B 147 LEU CD1 2 17710 1 1450 . 2 2 147 147 LEU CD2 C 13 22.324 0.300 . 2 . . . B 147 LEU CD2 1 17710 1 1451 . 2 2 147 147 LEU N N 15 123.772 0.148 . 1 . . . B 147 LEU N 19 17710 1 1452 . 2 2 148 148 GLY C C 13 174.667 0.213 . 1 . . . B 148 GLY C 9 17710 1 1453 . 2 2 148 148 GLY CA C 13 48.102 0.256 . 1 . . . B 148 GLY CA 22 17710 1 1454 . 2 2 148 148 GLY N N 15 104.457 0.229 . 1 . . . B 148 GLY N 13 17710 1 1455 . 2 2 149 149 ILE C C 13 177.725 0.126 . 1 . . . B 149 ILE C 8 17710 1 1456 . 2 2 149 149 ILE CA C 13 65.997 0.108 . 1 . . . B 149 ILE CA 54 17710 1 1457 . 2 2 149 149 ILE CB C 13 38.262 0.126 . 1 . . . B 149 ILE CB 33 17710 1 1458 . 2 2 149 149 ILE CG1 C 13 30.092 0.146 . 1 . . . B 149 ILE CG1 25 17710 1 1459 . 2 2 149 149 ILE CG2 C 13 18.028 0.134 . 1 . . . B 149 ILE CG2 33 17710 1 1460 . 2 2 149 149 ILE CD1 C 13 14.653 0.089 . 1 . . . B 149 ILE CD1 35 17710 1 1461 . 2 2 149 149 ILE N N 15 121.815 0.134 . 1 . . . B 149 ILE N 14 17710 1 1462 . 2 2 150 150 PHE C C 13 178.929 0.079 . 1 . . . B 150 PHE C 6 17710 1 1463 . 2 2 150 150 PHE CA C 13 63.591 0.298 . 1 . . . B 150 PHE CA 9 17710 1 1464 . 2 2 150 150 PHE CB C 13 38.417 0.314 . 1 . . . B 150 PHE CB 8 17710 1 1465 . 2 2 150 150 PHE N N 15 118.894 0.361 . 1 . . . B 150 PHE N 9 17710 1 1466 . 2 2 151 151 ILE C C 13 177.347 0.160 . 1 . . . B 151 ILE C 15 17710 1 1467 . 2 2 151 151 ILE CA C 13 66.478 0.132 . 1 . . . B 151 ILE CA 21 17710 1 1468 . 2 2 151 151 ILE CB C 13 37.302 0.117 . 1 . . . B 151 ILE CB 15 17710 1 1469 . 2 2 151 151 ILE CG1 C 13 30.856 0.230 . 1 . . . B 151 ILE CG1 5 17710 1 1470 . 2 2 151 151 ILE CG2 C 13 17.909 0.177 . 1 . . . B 151 ILE CG2 13 17710 1 1471 . 2 2 151 151 ILE CD1 C 13 14.457 0.178 . 1 . . . B 151 ILE CD1 9 17710 1 1472 . 2 2 151 151 ILE N N 15 120.535 0.091 . 1 . . . B 151 ILE N 5 17710 1 1473 . 2 2 152 152 ALA C C 13 179.165 0.094 . 1 . . . B 152 ALA C 8 17710 1 1474 . 2 2 152 152 ALA CA C 13 56.272 0.115 . 1 . . . B 152 ALA CA 17 17710 1 1475 . 2 2 152 152 ALA CB C 13 17.993 0.103 . 1 . . . B 152 ALA CB 13 17710 1 1476 . 2 2 152 152 ALA N N 15 122.855 0.199 . 1 . . . B 152 ALA N 17 17710 1 1477 . 2 2 153 153 TYR H H 1 8.680 0.007 . 1 . . . B 153 TYR H 2 17710 1 1478 . 2 2 153 153 TYR C C 13 179.682 0.090 . 1 . . . B 153 TYR C 5 17710 1 1479 . 2 2 153 153 TYR CA C 13 64.391 0.144 . 1 . . . B 153 TYR CA 9 17710 1 1480 . 2 2 153 153 TYR CB C 13 39.553 0.044 . 1 . . . B 153 TYR CB 3 17710 1 1481 . 2 2 153 153 TYR N N 15 116.156 0.294 . 1 . . . B 153 TYR N 11 17710 1 1482 . 2 2 154 154 LEU C C 13 177.336 0.292 . 1 . . . B 154 LEU C 12 17710 1 1483 . 2 2 154 154 LEU CA C 13 57.905 0.125 . 1 . . . B 154 LEU CA 7 17710 1 1484 . 2 2 154 154 LEU CB C 13 42.009 0.114 . 1 . . . B 154 LEU CB 6 17710 1 1485 . 2 2 154 154 LEU CG C 13 27.063 0.030 . 1 . . . B 154 LEU CG 2 17710 1 1486 . 2 2 154 154 LEU CD1 C 13 23.943 0.300 . 2 . . . B 154 LEU CD1 1 17710 1 1487 . 2 2 154 154 LEU CD2 C 13 22.797 0.300 . 2 . . . B 154 LEU CD2 1 17710 1 1488 . 2 2 154 154 LEU N N 15 122.327 0.136 . 1 . . . B 154 LEU N 6 17710 1 1489 . 2 2 155 155 ILE C C 13 177.589 0.123 . 1 . . . B 155 ILE C 8 17710 1 1490 . 2 2 155 155 ILE CA C 13 65.996 0.180 . 1 . . . B 155 ILE CA 19 17710 1 1491 . 2 2 155 155 ILE CB C 13 38.179 0.112 . 1 . . . B 155 ILE CB 9 17710 1 1492 . 2 2 155 155 ILE CG1 C 13 31.527 0.034 . 1 . . . B 155 ILE CG1 2 17710 1 1493 . 2 2 155 155 ILE CG2 C 13 17.923 0.076 . 1 . . . B 155 ILE CG2 8 17710 1 1494 . 2 2 155 155 ILE CD1 C 13 14.649 0.300 . 1 . . . B 155 ILE CD1 1 17710 1 1495 . 2 2 155 155 ILE N N 15 119.079 0.131 . 1 . . . B 155 ILE N 15 17710 1 1496 . 2 2 156 156 VAL C C 13 176.163 0.083 . 1 . . . B 156 VAL C 15 17710 1 1497 . 2 2 156 156 VAL CA C 13 67.664 0.259 . 1 . . . B 156 VAL CA 16 17710 1 1498 . 2 2 156 156 VAL CB C 13 31.694 0.103 . 1 . . . B 156 VAL CB 6 17710 1 1499 . 2 2 156 156 VAL CG1 C 13 23.147 0.045 . 2 . . . B 156 VAL CG1 4 17710 1 1500 . 2 2 156 156 VAL CG2 C 13 24.386 0.096 . 2 . . . B 156 VAL CG2 2 17710 1 1501 . 2 2 156 156 VAL N N 15 117.551 0.129 . 1 . . . B 156 VAL N 15 17710 1 1502 . 2 2 157 157 ALA C C 13 179.076 0.203 . 1 . . . B 157 ALA C 13 17710 1 1503 . 2 2 157 157 ALA CA C 13 54.803 0.135 . 1 . . . B 157 ALA CA 25 17710 1 1504 . 2 2 157 157 ALA CB C 13 16.120 0.235 . 1 . . . B 157 ALA CB 26 17710 1 1505 . 2 2 157 157 ALA N N 15 122.470 0.107 . 1 . . . B 157 ALA N 18 17710 1 1506 . 2 2 158 158 VAL C C 13 177.491 0.045 . 1 . . . B 158 VAL C 3 17710 1 1507 . 2 2 158 158 VAL CA C 13 67.160 0.189 . 1 . . . B 158 VAL CA 33 17710 1 1508 . 2 2 158 158 VAL CB C 13 31.331 0.082 . 1 . . . B 158 VAL CB 16 17710 1 1509 . 2 2 158 158 VAL CG1 C 13 23.576 0.075 . 2 . . . B 158 VAL CG1 12 17710 1 1510 . 2 2 158 158 VAL CG2 C 13 21.967 0.129 . 2 . . . B 158 VAL CG2 9 17710 1 1511 . 2 2 158 158 VAL N N 15 116.045 0.145 . 1 . . . B 158 VAL N 19 17710 1 1512 . 2 2 159 159 LEU C C 13 178.312 0.157 . 1 . . . B 159 LEU C 8 17710 1 1513 . 2 2 159 159 LEU CA C 13 57.443 0.243 . 1 . . . B 159 LEU CA 11 17710 1 1514 . 2 2 159 159 LEU CB C 13 41.567 0.272 . 1 . . . B 159 LEU CB 13 17710 1 1515 . 2 2 159 159 LEU CG C 13 26.578 0.379 . 1 . . . B 159 LEU CG 4 17710 1 1516 . 2 2 159 159 LEU CD1 C 13 22.883 0.300 . 2 . . . B 159 LEU CD1 1 17710 1 1517 . 2 2 159 159 LEU CD2 C 13 22.883 0.300 . 2 . . . B 159 LEU CD2 1 17710 1 1518 . 2 2 159 159 LEU N N 15 116.776 0.142 . 1 . . . B 159 LEU N 8 17710 1 1519 . 2 2 160 160 VAL C C 13 177.508 0.079 . 1 . . . B 160 VAL C 3 17710 1 1520 . 2 2 160 160 VAL CA C 13 67.366 0.181 . 1 . . . B 160 VAL CA 15 17710 1 1521 . 2 2 160 160 VAL CB C 13 31.106 0.253 . 1 . . . B 160 VAL CB 4 17710 1 1522 . 2 2 160 160 VAL CG1 C 13 23.638 0.193 . 2 . . . B 160 VAL CG1 4 17710 1 1523 . 2 2 160 160 VAL CG2 C 13 21.784 0.300 . 2 . . . B 160 VAL CG2 1 17710 1 1524 . 2 2 160 160 VAL N N 15 118.890 0.153 . 1 . . . B 160 VAL N 14 17710 1 1525 . 2 2 161 161 VAL C C 13 176.607 0.060 . 1 . . . B 161 VAL C 2 17710 1 1526 . 2 2 161 161 VAL CA C 13 67.614 0.156 . 1 . . . B 161 VAL CA 12 17710 1 1527 . 2 2 161 161 VAL CB C 13 31.646 0.056 . 1 . . . B 161 VAL CB 3 17710 1 1528 . 2 2 161 161 VAL CG1 C 13 23.255 0.068 . 2 . . . B 161 VAL CG1 2 17710 1 1529 . 2 2 161 161 VAL CG2 C 13 21.814 0.205 . 2 . . . B 161 VAL CG2 7 17710 1 1530 . 2 2 161 161 VAL N N 15 118.360 0.217 . 1 . . . B 161 VAL N 11 17710 1 1531 . 2 2 162 162 ILE C C 13 176.885 0.300 . 1 . . . B 162 ILE C 1 17710 1 1532 . 2 2 162 162 ILE CA C 13 63.409 0.074 . 1 . . . B 162 ILE CA 3 17710 1 1533 . 2 2 162 162 ILE CB C 13 39.685 0.186 . 1 . . . B 162 ILE CB 3 17710 1 1534 . 2 2 162 162 ILE CG1 C 13 31.399 0.300 . 1 . . . B 162 ILE CG1 1 17710 1 1535 . 2 2 162 162 ILE CG2 C 13 18.101 0.045 . 1 . . . B 162 ILE CG2 2 17710 1 1536 . 2 2 163 163 SER H H 1 9.427 0.022 . 1 . . . B 163 SER HN 2 17710 1 1537 . 2 2 163 163 SER CA C 13 60.441 0.222 . 1 . . . B 163 SER CA 2 17710 1 1538 . 2 2 163 163 SER CB C 13 63.788 0.300 . 1 . . . B 163 SER CB 1 17710 1 1539 . 2 2 163 163 SER N N 15 112.832 0.300 . 1 . . . B 163 SER N 2 17710 1 1540 . 2 2 165 165 PRO CA C 13 62.249 0.011 . 1 . . . B 165 PRO CA 2 17710 1 1541 . 2 2 165 165 PRO CD C 13 51.723 0.128 . 1 . . . B 165 PRO CD 3 17710 1 1542 . 2 2 165 165 PRO N N 15 134.035 0.022 . 1 . . . B 165 PRO N 3 17710 1 1543 . 2 2 168 168 ALA CA C 13 51.195 0.007 . 1 . . . B 168 ALA CA 6 17710 1 1544 . 2 2 168 168 ALA CB C 13 18.891 0.003 . 1 . . . B 168 ALA CB 6 17710 1 1545 . 4 4 1 1 UQ8 C1 C 13 135.534 0.060 . 1 . . . B 501 UQ8 C1 4 17710 1 1546 . 4 4 1 1 UQ8 C10 C 13 20.609 0.118 . 4 . . . B 501 UQ8 C10 7 17710 1 1547 . 4 4 1 1 UQ8 C11 C 13 43.400 0.643 . 4 . . . B 501 UQ8 C11 9 17710 1 1548 . 4 4 1 1 UQ8 C2 C 13 154.709 0.300 . 1 . . . B 501 UQ8 C2 1 17710 1 1549 . 4 4 1 1 UQ8 C3 C 13 142.410 0.300 . 4 . . . B 501 UQ8 C3 1 17710 1 1550 . 4 4 1 1 UQ8 C4 C 13 142.410 0.300 . 1 . . . B 501 UQ8 C4 1 17710 1 1551 . 4 4 1 1 UQ8 C5 C 13 154.709 0.300 . 4 . . . B 501 UQ8 C5 1 17710 1 1552 . 4 4 1 1 UQ8 C6 C 13 127.427 0.300 . 1 . . . B 501 UQ8 C6 1 17710 1 1553 . 4 4 1 1 UQ8 C7 C 13 26.580 0.011 . 4 . . . B 501 UQ8 C7 3 17710 1 1554 . 4 4 1 1 UQ8 C8 C 13 123.680 0.098 . 4 . . . B 501 UQ8 C8 5 17710 1 1555 . 4 4 1 1 UQ8 C9 C 13 140.100 0.117 . 4 . . . B 501 UQ8 C9 5 17710 1 1556 . 4 4 1 1 UQ8 C12 C 13 30.300 0.643 . 4 . . . B 501 UQ8 C12 5 17710 1 1557 . 4 4 1 1 UQ8 C15 C 13 20.700 0.643 . 4 . . . B 501 UQ8 C15 5 17710 1 1558 . 4 4 1 1 UQ8 C16 C 13 43.000 0.643 . 4 . . . B 501 UQ8 C16 5 17710 1 1559 . 4 4 1 1 UQ8 C17 C 13 29.800 0.643 . 4 . . . B 501 UQ8 C17 5 17710 1 1560 . 4 4 1 1 UQ8 C1M C 13 15.859 0.061 . 1 . . . B 501 UQ8 C1M 5 17710 1 1561 . 4 4 1 1 UQ8 C21 C 13 42.600 0.643 . 4 . . . B 501 UQ8 C21 5 17710 1 1562 . 4 4 1 1 UQ8 C22 C 13 29.300 0.643 . 4 . . . B 501 UQ8 C22 5 17710 1 1563 . 4 4 1 1 UQ8 C25 C 13 19.700 0.643 . 4 . . . B 501 UQ8 C25 5 17710 1 1564 . 4 4 1 1 UQ8 C26 C 13 42.200 0.643 . 4 . . . B 501 UQ8 C26 5 17710 1 1565 . 4 4 1 1 UQ8 C27 C 13 28.800 0.643 . 4 . . . B 501 UQ8 C27 5 17710 1 1566 . 4 4 1 1 UQ8 C20 C 13 20.200 0.643 . 4 . . . B 501 UQ8 C20 5 17710 1 1567 . 4 4 1 1 UQ8 C30 C 13 19.200 0.643 . 4 . . . B 501 UQ8 C30 5 17710 1 1568 . 4 4 1 1 UQ8 C31 C 13 41.800 0.643 . 4 . . . B 501 UQ8 C31 5 17710 1 1569 . 4 4 1 1 UQ8 C32 C 13 28.300 0.643 . 4 . . . B 501 UQ8 C32 5 17710 1 1570 . 4 4 1 1 UQ8 C35 C 13 18.700 0.643 . 4 . . . B 501 UQ8 C35 5 17710 1 1571 . 4 4 1 1 UQ8 C36 C 13 41.400 0.643 . 4 . . . B 501 UQ8 C36 5 17710 1 1572 . 4 4 1 1 UQ8 C37 C 13 27.800 0.643 . 4 . . . B 501 UQ8 C37 5 17710 1 1573 . 4 4 1 1 UQ8 C38 C 13 124.750 0.300 . 4 . . . B 501 UQ8 C38 5 17710 1 1574 . 4 4 1 1 UQ8 C39 C 13 136.254 0.051 . 4 . . . B 501 UQ8 C39 5 17710 1 1575 . 4 4 1 1 UQ8 C40 C 13 18.200 0.643 . 4 . . . B 501 UQ8 C40 5 17710 1 1576 . 4 4 1 1 UQ8 C41 C 13 41.517 0.095 . 4 . . . B 501 UQ8 C41 5 17710 1 1577 . 4 4 1 1 UQ8 C42 C 13 28.260 0.020 . 4 . . . B 501 UQ8 C42 5 17710 1 1578 . 4 4 1 1 UQ8 C43 C 13 126.157 0.271 . 4 . . . B 501 UQ8 C43 5 17710 1 1579 . 4 4 1 1 UQ8 C44 C 13 135.212 0.112 . 4 . . . B 501 UQ8 C44 5 17710 1 1580 . 4 4 1 1 UQ8 C45 C 13 17.920 0.069 . 1 . . . B 501 UQ8 C45 5 17710 1 1581 . 4 4 1 1 UQ8 C46 C 13 28.177 0.074 . 4 . . . B 501 UQ8 C46 5 17710 1 1582 . 4 4 1 1 UQ8 C3M C 13 63.804 0.193 . 4 . . . B 501 UQ8 C3M 5 17710 1 1583 . 4 4 1 1 UQ8 C4M C 13 63.804 0.193 . 4 . . . B 501 UQ8 C4M 5 17710 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1553 17710 1 1 1556 17710 1 1 1559 17710 1 1 1562 17710 1 1 1565 17710 1 1 1569 17710 1 1 1572 17710 1 1 1577 17710 1 1 1581 17710 1 2 1546 17710 1 2 1557 17710 1 2 1563 17710 1 2 1567 17710 1 2 1570 17710 1 2 1575 17710 1 2 1580 17710 1 3 1547 17710 1 3 1558 17710 1 3 1561 17710 1 3 1564 17710 1 3 1568 17710 1 3 1571 17710 1 3 1576 17710 1 4 1549 17710 1 4 1551 17710 1 4 1555 17710 1 5 1552 17710 1 5 1554 17710 1 6 1582 17710 1 6 1583 17710 1 stop_ save_