data_6648 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6648 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'comparison of one- and two-zinc finger protein domains' 'Structure analysis' ; structural comparison of one- and two-zinc finger protein domains using chemical shift data, in which the two fingers form a stable interacting motif ; 6648 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . two-finger 6648 1 . 'zinc finger' 6648 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID . pending 'assignments for two-zinc finger protein of Zap1' 'backbone and side chain resonance assignments for zinc fingers 1 and 2 of Zap1 from Saccharomyces cerevisiae. Three non-zinc-liganding cysteines were mutated to alanines in order to obtain a stable protein for NMR data collection.' 6648 1 . pending 'assignments for finger 1 of Zap1' 'backbone resonance assignments for zinc finger 1 and a C-terminal disordered linker region of the Zap1 protein from Saccharomyces cerevisiae.' 6648 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6648 _Entry.Title ; Solution Structure of a Zap1 Zinc-Responsive Domain Provides Insights into Metalloregulatory Transcriptional Repression in Saccharomyces cerevisiae ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-25 _Entry.Accession_date 2005-05-25 _Entry.Last_release_date 2006-04-27 _Entry.Original_release_date 2006-04-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'Two zinc fingers that form an unusual stable interacting motif similar to F1-2 of GLI' _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 Zhonghua Wang . . . 6648 2 Linda Feng . S. . 6648 3 Krishna Venkataraman . . . 6648 4 Viktor Matskevich . A. . 6648 5 Priya Parasuram . . . 6648 6 John Laity . H. . 6648 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6648 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 268 6648 '15N chemical shifts' 64 6648 '1H chemical shifts' 425 6648 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-27 2005-05-25 original author . 6648 stop_ save_ ############### # Citations # ############### save_Reference_2 _Citation.Sf_category citations _Citation.Sf_framecode Reference_2 _Citation.Entry_ID 6648 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Zinc fingers can act as Zn(II) sensors to regulate transcriptional activation domain function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 19 _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 5137 _Citation.Page_last 5146 _Citation.Year 2003 _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 Amanda Bird . J. . 6648 1 2 Keith McCall . . . 6648 1 3 Michelle Kramer . . . 6648 1 4 Elizabeth Blankman . . . 6648 1 5 Dennis Winge . R. . 6648 1 6 David Eide . J. . 6648 1 stop_ save_ save_Reference_1 _Citation.Sf_category citations _Citation.Sf_framecode Reference_1 _Citation.Entry_ID 6648 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Zap1p, a metalloregulatory protein involved in zinc-responsive transcriptional regulation in Saccharomyces cerevisiae' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 9 _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 5044 _Citation.Page_last 5052 _Citation.Year 1997 _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 Hui Zhao . . . 6648 2 2 David Eide . J. . 6648 2 stop_ save_ save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6648 _Citation.ID 3 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of a Zap1 Zinc-responsive Domain Provides Insights into Metalloregulatory Transcriptional Repression in Saccharomyces cerevisiae ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 357 _Citation.Journal_issue 4 _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 1167 _Citation.Page_last 1183 _Citation.Year 2006 _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 Zhonghua Wang . . . 6648 3 2 Linda Feng . S. . 6648 3 3 Viktor Matskevich . A. . 6648 3 4 Krishna Venkataraman . . . 6648 3 5 Priya Parasuram . . . 6648 3 6 John Laity . J. . 6648 3 stop_ save_ save_Reference_3 _Citation.Sf_category citations _Citation.Sf_framecode Reference_3 _Citation.Entry_ID 6648 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMRView: A computer program for the visualization and analysis of NMR Data' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue . _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 603 _Citation.Page_last 614 _Citation.Year 1994 _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 B. Johnson . A. . 6648 4 2 R. Blevins . A. . 6648 4 stop_ save_ save_Reference_4 _Citation.Sf_category citations _Citation.Sf_framecode Reference_4 _Citation.Entry_ID 6648 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _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 277 _Citation.Page_last 293 _Citation.Year 1995 _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 F. Delaglio . . . 6648 5 2 S. Grzesiek . . . 6648 5 3 G. Vuister . W. . 6648 5 4 G. Zhu . . . 6648 5 5 J. Pfeifer . . . 6648 5 6 A. Bax . . . 6648 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6648 _Assembly.ID 1 _Assembly.Name Zap1-monomer _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 7408 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 6648 1 stop_ 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 '64 amino acid polypeptide' 1 $Zap1-2 . . yes native no no . protein . 6648 1 2 'ZINC (II) ION, 1' 2 $ZN . . yes native no no diamagnetic 'structural zinc' . 6648 1 3 'ZINC (II) ION, 2' 2 $ZN . . yes native no no diamagnetic 'structural zinc' . 6648 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 coordination SING . 1 . 1 CYS 4 4 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6648 1 2 coordination SING . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6648 1 3 coordination SING . 1 . 1 HIS 22 22 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6648 1 4 coordination SING . 1 . 1 HIS 27 27 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6648 1 5 coordination SING . 1 . 1 CYS 41 41 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6648 1 6 coordination SING . 1 . 1 CYS 46 46 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6648 1 7 coordination SING . 1 . 1 HIS 59 59 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6648 1 8 coordination SING . 1 . 1 HIS 64 64 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 6648 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 4 4 SH . . . . 6648 1 2 . 1 1 CYS 9 9 SH . . . . 6648 1 3 . 1 1 HIS 22 22 HE2 . . . . 6648 1 4 . 1 1 HIS 27 27 HE2 . . . . 6648 1 5 . 1 1 CYS 41 41 SH . . . . 6648 1 6 . 1 1 CYS 46 46 SH . . . . 6648 1 7 . 1 1 HIS 59 59 HE2 . . . . 6648 1 8 . 1 1 HIS 64 64 HE2 . . . . 6648 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'metalloregulatory protein' 6648 1 'Transcription factor' 6648 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID 'zinc finger' 6648 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Zap1-2 _Entity.Sf_category entity _Entity.Sf_framecode Zap1-2 _Entity.Entry_ID 6648 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Zap1-2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DLKCKWKECPESASSLFDLQ RHLLKDHVSQDFKHPMEPLA CNWEDCDFLGDDTASIVNHI NAQH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 2 _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 'two Cys2His2 zinc fingers' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'metalloregulatory protein' 6648 1 'Transcription factor' 6648 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Zap1 zinc fingers 1-2' . 6648 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'metalloregulatory protein' 6648 1 'transcription factor' 6648 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 2 ASP . 6648 1 2 3 LEU . 6648 1 3 4 LYS . 6648 1 4 5 CYS . 6648 1 5 6 LYS . 6648 1 6 7 TRP . 6648 1 7 8 LYS . 6648 1 8 9 GLU . 6648 1 9 10 CYS . 6648 1 10 11 PRO . 6648 1 11 12 GLU . 6648 1 12 13 SER . 6648 1 13 14 ALA . 6648 1 14 15 SER . 6648 1 15 16 SER . 6648 1 16 17 LEU . 6648 1 17 18 PHE . 6648 1 18 19 ASP . 6648 1 19 20 LEU . 6648 1 20 21 GLN . 6648 1 21 22 ARG . 6648 1 22 23 HIS . 6648 1 23 24 LEU . 6648 1 24 25 LEU . 6648 1 25 26 LYS . 6648 1 26 27 ASP . 6648 1 27 28 HIS . 6648 1 28 29 VAL . 6648 1 29 30 SER . 6648 1 30 31 GLN . 6648 1 31 32 ASP . 6648 1 32 33 PHE . 6648 1 33 34 LYS . 6648 1 34 35 HIS . 6648 1 35 36 PRO . 6648 1 36 37 MET . 6648 1 37 38 GLU . 6648 1 38 39 PRO . 6648 1 39 40 LEU . 6648 1 40 41 ALA . 6648 1 41 42 CYS . 6648 1 42 43 ASN . 6648 1 43 44 TRP . 6648 1 44 45 GLU . 6648 1 45 46 ASP . 6648 1 46 47 CYS . 6648 1 47 48 ASP . 6648 1 48 49 PHE . 6648 1 49 50 LEU . 6648 1 50 51 GLY . 6648 1 51 52 ASP . 6648 1 52 53 ASP . 6648 1 53 54 THR . 6648 1 54 55 ALA . 6648 1 55 56 SER . 6648 1 56 57 ILE . 6648 1 57 58 VAL . 6648 1 58 59 ASN . 6648 1 59 60 HIS . 6648 1 60 61 ILE . 6648 1 61 62 ASN . 6648 1 62 63 ALA . 6648 1 63 64 GLN . 6648 1 64 65 HIS . 6648 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 . ASP 1 1 6648 1 . LEU 2 2 6648 1 . LYS 3 3 6648 1 . CYS 4 4 6648 1 . LYS 5 5 6648 1 . TRP 6 6 6648 1 . LYS 7 7 6648 1 . GLU 8 8 6648 1 . CYS 9 9 6648 1 . PRO 10 10 6648 1 . GLU 11 11 6648 1 . SER 12 12 6648 1 . ALA 13 13 6648 1 . SER 14 14 6648 1 . SER 15 15 6648 1 . LEU 16 16 6648 1 . PHE 17 17 6648 1 . ASP 18 18 6648 1 . LEU 19 19 6648 1 . GLN 20 20 6648 1 . ARG 21 21 6648 1 . HIS 22 22 6648 1 . LEU 23 23 6648 1 . LEU 24 24 6648 1 . LYS 25 25 6648 1 . ASP 26 26 6648 1 . HIS 27 27 6648 1 . VAL 28 28 6648 1 . SER 29 29 6648 1 . GLN 30 30 6648 1 . ASP 31 31 6648 1 . PHE 32 32 6648 1 . LYS 33 33 6648 1 . HIS 34 34 6648 1 . PRO 35 35 6648 1 . MET 36 36 6648 1 . GLU 37 37 6648 1 . PRO 38 38 6648 1 . LEU 39 39 6648 1 . ALA 40 40 6648 1 . CYS 41 41 6648 1 . ASN 42 42 6648 1 . TRP 43 43 6648 1 . GLU 44 44 6648 1 . ASP 45 45 6648 1 . CYS 46 46 6648 1 . ASP 47 47 6648 1 . PHE 48 48 6648 1 . LEU 49 49 6648 1 . GLY 50 50 6648 1 . ASP 51 51 6648 1 . ASP 52 52 6648 1 . THR 53 53 6648 1 . ALA 54 54 6648 1 . SER 55 55 6648 1 . ILE 56 56 6648 1 . VAL 57 57 6648 1 . ASN 58 58 6648 1 . HIS 59 59 6648 1 . ILE 60 60 6648 1 . ASN 61 61 6648 1 . ALA 62 62 6648 1 . GLN 63 63 6648 1 . HIS 64 64 6648 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6648 _Entity.ID 2 _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 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 6648 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6648 _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 $Zap1-2 . 4932 organism . 'Saccharomyces cerevisiae' yeast . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 6648 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID 1 1 $Zap1-2 . . . P4743 Swiss-prot J1145 YJL056C . 6648 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 6648 _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 $Zap1-2 . 'recombinant technology' . 'E. coli' . . Escherichia coli BL21 DE3 . . . . . . . . . . . plasmid . . p21a-zzf1-2 'Zap1 gene derived from pYeF2ZAP1. (Gift from D.J. Eide, U Wisconsin-Madison).zzf1-2 portion of gene cloned into pET-21a plasmid (Novagen). Further details can be found in entry citation.' Novagen . . . . 6648 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 6648 _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 Mon Aug 8 10:36:42 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 6648 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6648 ZN [Zn++] SMILES CACTVS 3.341 6648 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6648 ZN [Zn+2] SMILES ACDLabs 10.04 6648 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6648 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6648 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 6648 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6648 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 . 6648 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6648 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Zap1-2, Zn(II), MES, DSS, NaN2, BME' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Zap1-2 '[U-13C; U-15N]' . . 1 $Zap1-2 . . 0.7 . . mM . . . . 6648 1 2 ZN . . . 2 $ZN . . 1.5 . . mM . . . . 6648 1 3 MES . . . . . . . 20 . . mM . . . . 6648 1 4 BME . . . . . . . 5 . . mM . . . . 6648 1 5 DSS . . . . . . . 0.2 . . mM . . . . 6648 1 6 NaN2 . . . . . . . 1 . . mM . . . . 6648 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6648 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.9 0.03 pH 6648 1 temperature 293 0.1 K 6648 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6648 _Software.ID 1 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' 6648 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6648 _Software.ID 2 _Software.Name NMRPipe _Software.Version 97.027.12.56 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Raw spectral data processing' 6648 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_14.1_T_Varian_Inova_600Mhz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 14.1_T_Varian_Inova_600Mhz _NMR_spectrometer.Entry_ID 6648 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'triple resonance {1H,15N,13C} probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6648 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N_HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 5 '3D H(CA)CO(CA)NH' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 8 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 9 '3D C13NOESY-HSQC-sw_center 45ppm' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 10 '3D N15NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 11 '3D C13NOESY-HSQC-sw_center 125ppm' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $14.1_T_Varian_Inova_600Mhz . . . . . . . . . . . . . . . . 6648 1 stop_ save_ save_2D_1H-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-15N_HSQC _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N_HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCACB _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_CBCA(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_CBCA(CO)NH _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCO _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_H(CA)CO(CA)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_H(CA)CO(CA)NH _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D H(CA)CO(CA)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCA _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_HCCH-TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HCCH-TOCSY _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_HCCH-COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HCCH-COSY _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HCCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_C13NOESY-HSQC-sw_center_45ppm _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_C13NOESY-HSQC-sw_center_45ppm _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D C13NOESY-HSQC-sw_center 45ppm' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_N15NOESY-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_N15NOESY-HSQC _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D N15NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ save_3D_C13NOESY-HSQC-sw_center_125ppm _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_C13NOESY-HSQC-sw_center_125ppm _NMR_spec_expt.Entry_ID 6648 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D C13NOESY-HSQC-sw_center 125ppm' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $14.1_T_Varian_Inova_600Mhz _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details BioPack save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6648 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6648 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6648 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6648 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6648 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 1H-15N_HSQC' 1 $sample_1 isotropic 6648 1 2 '3D HNCACB' 1 $sample_1 isotropic 6648 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 6648 1 4 '3D HNCO' 1 $sample_1 isotropic 6648 1 5 '3D H(CA)CO(CA)NH' 1 $sample_1 isotropic 6648 1 6 '3D HNCA' 1 $sample_1 isotropic 6648 1 7 '3D HCCH-TOCSY' 1 $sample_1 isotropic 6648 1 8 '3D HCCH-COSY' 1 $sample_1 isotropic 6648 1 9 '3D C13NOESY-HSQC-sw_center 45ppm' 1 $sample_1 isotropic 6648 1 10 '3D N15NOESY-HSQC' 1 $sample_1 isotropic 6648 1 11 '3D C13NOESY-HSQC-sw_center 125ppm' 1 $sample_1 isotropic 6648 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'water saturation' H 1 4.821 0.01 6648 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 6648 1 2 $software_2 . . 6648 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 1 1 ASP H H 1 8.702 0.015 . 1 . . . . 2 ASP H . 6648 1 2 . 1 1 1 1 ASP HA H 1 4.730 0.050 . 1 . . . . 2 ASP HA . 6648 1 3 . 1 1 1 1 ASP HB2 H 1 2.592 0.050 . 1 . . . . 2 ASP HB2 . 6648 1 4 . 1 1 1 1 ASP HB3 H 1 2.535 0.050 . 1 . . . . 2 ASP HB3 . 6648 1 5 . 1 1 1 1 ASP C C 13 175.2 0.080 . 1 . . . . 2 ASP C . 6648 1 6 . 1 1 1 1 ASP CA C 13 55.166 0.310 . 1 . . . . 2 ASP CA . 6648 1 7 . 1 1 1 1 ASP CB C 13 42.299 0.310 . 1 . . . . 2 ASP CB . 6648 1 8 . 1 1 1 1 ASP N N 15 121.853 0.140 . 1 . . . . 2 ASP N . 6648 1 9 . 1 1 2 2 LEU H H 1 8.801 0.015 . 1 . . . . 3 LEU H . 6648 1 10 . 1 1 2 2 LEU HA H 1 4.560 0.050 . 1 . . . . 3 LEU HA . 6648 1 11 . 1 1 2 2 LEU HB2 H 1 1.653 0.050 . 1 . . . . 3 LEU HB2 . 6648 1 12 . 1 1 2 2 LEU HB3 H 1 1.594 0.050 . 1 . . . . 3 LEU HB3 . 6648 1 13 . 1 1 2 2 LEU HG H 1 1.691 0.050 . 1 . . . . 3 LEU HG . 6648 1 14 . 1 1 2 2 LEU HD11 H 1 0.854 0.050 . 1 . . . . 3 LEU HD1 . 6648 1 15 . 1 1 2 2 LEU HD12 H 1 0.854 0.050 . 1 . . . . 3 LEU HD1 . 6648 1 16 . 1 1 2 2 LEU HD13 H 1 0.854 0.050 . 1 . . . . 3 LEU HD1 . 6648 1 17 . 1 1 2 2 LEU HD21 H 1 0.809 0.050 . 1 . . . . 3 LEU HD2 . 6648 1 18 . 1 1 2 2 LEU HD22 H 1 0.809 0.050 . 1 . . . . 3 LEU HD2 . 6648 1 19 . 1 1 2 2 LEU HD23 H 1 0.809 0.050 . 1 . . . . 3 LEU HD2 . 6648 1 20 . 1 1 2 2 LEU C C 13 175.41 0.080 . 1 . . . . 3 LEU C . 6648 1 21 . 1 1 2 2 LEU CA C 13 54.541 0.310 . 1 . . . . 3 LEU CA . 6648 1 22 . 1 1 2 2 LEU CB C 13 43.529 0.310 . 1 . . . . 3 LEU CB . 6648 1 23 . 1 1 2 2 LEU CD1 C 13 23.171 0.310 . 1 . . . . 3 LEU CD1 . 6648 1 24 . 1 1 2 2 LEU CD2 C 13 25.740 0.310 . 1 . . . . 3 LEU CD2 . 6648 1 25 . 1 1 2 2 LEU N N 15 122.984 0.140 . 1 . . . . 3 LEU N . 6648 1 26 . 1 1 3 3 LYS H H 1 8.209 0.015 . 1 . . . . 4 LYS H . 6648 1 27 . 1 1 3 3 LYS HA H 1 4.435 0.050 . 1 . . . . 4 LYS HA . 6648 1 28 . 1 1 3 3 LYS HB2 H 1 1.856 0.050 . 1 . . . . 4 LYS HB2 . 6648 1 29 . 1 1 3 3 LYS HB3 H 1 1.678 0.050 . 1 . . . . 4 LYS HB3 . 6648 1 30 . 1 1 3 3 LYS HG2 H 1 1.474 0.050 . 1 . . . . 4 LYS HG2 . 6648 1 31 . 1 1 3 3 LYS HG3 H 1 1.203 0.050 . 1 . . . . 4 LYS HG3 . 6648 1 32 . 1 1 3 3 LYS HD2 H 1 1.839 0.050 . 1 . . . . 4 LYS HD2 . 6648 1 33 . 1 1 3 3 LYS HD3 H 1 1.839 0.050 . 1 . . . . 4 LYS HD3 . 6648 1 34 . 1 1 3 3 LYS HE2 H 1 2.940 0.050 . 1 . . . . 4 LYS HE2 . 6648 1 35 . 1 1 3 3 LYS HE3 H 1 2.940 0.050 . 1 . . . . 4 LYS HE3 . 6648 1 36 . 1 1 3 3 LYS C C 13 175.88 0.080 . 1 . . . . 4 LYS C . 6648 1 37 . 1 1 3 3 LYS CA C 13 55.251 0.310 . 1 . . . . 4 LYS CA . 6648 1 38 . 1 1 3 3 LYS CB C 13 33.716 0.310 . 1 . . . . 4 LYS CB . 6648 1 39 . 1 1 3 3 LYS N N 15 123.125 0.140 . 1 . . . . 4 LYS N . 6648 1 40 . 1 1 4 4 CYS H H 1 8.280 0.015 . 1 . . . . 5 CYS H . 6648 1 41 . 1 1 4 4 CYS HA H 1 4.313 0.050 . 1 . . . . 5 CYS HA . 6648 1 42 . 1 1 4 4 CYS HB2 H 1 3.074 0.050 . 1 . . . . 5 CYS HB2 . 6648 1 43 . 1 1 4 4 CYS HB3 H 1 2.583 0.050 . 1 . . . . 5 CYS HB3 . 6648 1 44 . 1 1 4 4 CYS C C 13 176.28 0.080 . 1 . . . . 5 CYS C . 6648 1 45 . 1 1 4 4 CYS CA C 13 62.132 0.310 . 1 . . . . 5 CYS CA . 6648 1 46 . 1 1 4 4 CYS CB C 13 30.346 0.310 . 1 . . . . 5 CYS CB . 6648 1 47 . 1 1 4 4 CYS N N 15 126.236 0.140 . 1 . . . . 5 CYS N . 6648 1 48 . 1 1 5 5 LYS HA H 1 4.692 0.050 . 1 . . . . 6 LYS HA . 6648 1 49 . 1 1 5 5 LYS HB2 H 1 2.131 0.050 . 1 . . . . 6 LYS HB2 . 6648 1 50 . 1 1 5 5 LYS HB3 H 1 1.948 0.050 . 1 . . . . 6 LYS HB3 . 6648 1 51 . 1 1 5 5 LYS HG2 H 1 2.274 0.050 . 1 . . . . 6 LYS HG2 . 6648 1 52 . 1 1 5 5 LYS HG3 H 1 2.234 0.050 . 1 . . . . 6 LYS HG3 . 6648 1 53 . 1 1 5 5 LYS C C 13 175.88 0.080 . 1 . . . . 6 LYS C . 6648 1 54 . 1 1 5 5 LYS CA C 13 54.928 0.310 . 1 . . . . 6 LYS CA . 6648 1 55 . 1 1 5 5 LYS CB C 13 30.826 0.310 . 1 . . . . 6 LYS CB . 6648 1 56 . 1 1 6 6 TRP H H 1 9.102 0.015 . 1 . . . . 7 TRP H . 6648 1 57 . 1 1 6 6 TRP HA H 1 4.097 0.050 . 1 . . . . 7 TRP HA . 6648 1 58 . 1 1 6 6 TRP HB2 H 1 2.560 0.050 . 1 . . . . 7 TRP HB2 . 6648 1 59 . 1 1 6 6 TRP HB3 H 1 2.560 0.050 . 1 . . . . 7 TRP HB3 . 6648 1 60 . 1 1 6 6 TRP HD1 H 1 6.958 0.050 . 1 . . . . 7 TRP HD1 . 6648 1 61 . 1 1 6 6 TRP HE1 H 1 10.502 0.050 . 1 . . . . 7 TRP HE1 . 6648 1 62 . 1 1 6 6 TRP HE3 H 1 7.42 0.05 . 1 . . . . 7 TRP HE3 . 6648 1 63 . 1 1 6 6 TRP HZ2 H 1 7.77 0.05 . 1 . . . . 7 TRP HZ2 . 6648 1 64 . 1 1 6 6 TRP HZ3 H 1 7.42 0.05 . 4 . . . . 7 TRP HZ3 . 6648 1 65 . 1 1 6 6 TRP HH2 H 1 7.42 0.05 . 4 . . . . 7 TRP HH2 . 6648 1 66 . 1 1 6 6 TRP C C 13 175.88 0.080 . 1 . . . . 7 TRP C . 6648 1 67 . 1 1 6 6 TRP CA C 13 58.481 0.310 . 1 . . . . 7 TRP CA . 6648 1 68 . 1 1 6 6 TRP CB C 13 29.471 0.310 . 1 . . . . 7 TRP CB . 6648 1 69 . 1 1 6 6 TRP CD1 C 13 128.599 0.310 . 1 . . . . 7 TRP CD1 . 6648 1 70 . 1 1 6 6 TRP CE3 C 13 123.7495 0.310 . 1 . . . . 7 TRP CE3 . 6648 1 71 . 1 1 6 6 TRP CZ2 C 13 115.688 0.310 . 1 . . . . 7 TRP CZ2 . 6648 1 72 . 1 1 6 6 TRP CZ3 C 13 121.139 0.310 . 4 . . . . 7 TRP CZ3 . 6648 1 73 . 1 1 6 6 TRP CH2 C 13 120.207 0.310 . 4 . . . . 7 TRP CH2 . 6648 1 74 . 1 1 6 6 TRP N N 15 128.357 0.140 . 1 . . . . 7 TRP N . 6648 1 75 . 1 1 7 7 LYS H H 1 7.390 0.015 . 1 . . . . 8 LYS H . 6648 1 76 . 1 1 7 7 LYS HA H 1 3.818 0.050 . 1 . . . . 8 LYS HA . 6648 1 77 . 1 1 7 7 LYS HB2 H 1 1.659 0.050 . 1 . . . . 8 LYS HB2 . 6648 1 78 . 1 1 7 7 LYS HB3 H 1 1.659 0.050 . 1 . . . . 8 LYS HB3 . 6648 1 79 . 1 1 7 7 LYS HG2 H 1 1.304 0.050 . 1 . . . . 8 LYS HG2 . 6648 1 80 . 1 1 7 7 LYS HG3 H 1 1.304 0.050 . 1 . . . . 8 LYS HG3 . 6648 1 81 . 1 1 7 7 LYS HD2 H 1 2.228 0.050 . 1 . . . . 8 LYS HD2 . 6648 1 82 . 1 1 7 7 LYS HD3 H 1 2.018 0.050 . 1 . . . . 8 LYS HD3 . 6648 1 83 . 1 1 7 7 LYS C C 13 176.35 0.080 . 1 . . . . 8 LYS C . 6648 1 84 . 1 1 7 7 LYS CA C 13 59.279 0.310 . 1 . . . . 8 LYS CA . 6648 1 85 . 1 1 7 7 LYS CB C 13 33.106 0.310 . 1 . . . . 8 LYS CB . 6648 1 86 . 1 1 7 7 LYS CG C 13 24.657 0.310 . 1 . . . . 8 LYS CG . 6648 1 87 . 1 1 7 7 LYS N N 15 128.781 0.140 . 1 . . . . 8 LYS N . 6648 1 88 . 1 1 8 8 GLU H H 1 8.806 0.015 . 1 . . . . 9 GLU H . 6648 1 89 . 1 1 8 8 GLU HA H 1 3.908 0.050 . 1 . . . . 9 GLU HA . 6648 1 90 . 1 1 8 8 GLU HB2 H 1 2.318 0.050 . 1 . . . . 9 GLU HB2 . 6648 1 91 . 1 1 8 8 GLU HB3 H 1 2.200 0.050 . 1 . . . . 9 GLU HB3 . 6648 1 92 . 1 1 8 8 GLU C C 13 175.17 0.080 . 1 . . . . 9 GLU C . 6648 1 93 . 1 1 8 8 GLU CA C 13 58.050 0.310 . 1 . . . . 9 GLU CA . 6648 1 94 . 1 1 8 8 GLU CB C 13 28.220 0.310 . 1 . . . . 9 GLU CB . 6648 1 95 . 1 1 8 8 GLU N N 15 118.742 0.140 . 1 . . . . 9 GLU N . 6648 1 96 . 1 1 9 9 CYS H H 1 8.263 0.015 . 1 . . . . 10 CYS H . 6648 1 97 . 1 1 9 9 CYS HA H 1 4.866 0.050 . 1 . . . . 10 CYS HA . 6648 1 98 . 1 1 9 9 CYS HB2 H 1 3.238 0.050 . 1 . . . . 10 CYS HB2 . 6648 1 99 . 1 1 9 9 CYS HB3 H 1 2.994 0.050 . 1 . . . . 10 CYS HB3 . 6648 1 100 . 1 1 9 9 CYS C C 13 176.43 0.080 . 1 . . . . 10 CYS C . 6648 1 101 . 1 1 9 9 CYS CA C 13 57.795 0.310 . 1 . . . . 10 CYS CA . 6648 1 102 . 1 1 9 9 CYS CB C 13 32.074 0.310 . 1 . . . . 10 CYS CB . 6648 1 103 . 1 1 9 9 CYS N N 15 124.822 0.140 . 1 . . . . 10 CYS N . 6648 1 104 . 1 1 10 10 PRO HA H 1 4.508 0.050 . 1 . . . . 11 PRO HA . 6648 1 105 . 1 1 10 10 PRO HB2 H 1 2.266 0.050 . 1 . . . . 11 PRO HB2 . 6648 1 106 . 1 1 10 10 PRO HB3 H 1 2.118 0.050 . 1 . . . . 11 PRO HB3 . 6648 1 107 . 1 1 10 10 PRO HG2 H 1 1.802 0.050 . 1 . . . . 11 PRO HG2 . 6648 1 108 . 1 1 10 10 PRO HG3 H 1 1.802 0.050 . 1 . . . . 11 PRO HG3 . 6648 1 109 . 1 1 10 10 PRO HD2 H 1 3.525 0.050 . 1 . . . . 11 PRO HD2 . 6648 1 110 . 1 1 10 10 PRO HD3 H 1 3.421 0.050 . 1 . . . . 11 PRO HD3 . 6648 1 111 . 1 1 10 10 PRO C C 13 177.46 0.080 . 1 . . . . 11 PRO C . 6648 1 112 . 1 1 10 10 PRO CA C 13 63.938 0.310 . 1 . . . . 11 PRO CA . 6648 1 113 . 1 1 10 10 PRO CB C 13 33.116 0.310 . 1 . . . . 11 PRO CB . 6648 1 114 . 1 1 10 10 PRO CG C 13 24.570 0.310 . 1 . . . . 11 PRO CG . 6648 1 115 . 1 1 10 10 PRO CD C 13 49.946 0.310 . 1 . . . . 11 PRO CD . 6648 1 116 . 1 1 11 11 GLU H H 1 8.920 0.015 . 1 . . . . 12 GLU H . 6648 1 117 . 1 1 11 11 GLU HA H 1 4.327 0.050 . 1 . . . . 12 GLU HA . 6648 1 118 . 1 1 11 11 GLU HB2 H 1 1.724 0.050 . 1 . . . . 12 GLU HB2 . 6648 1 119 . 1 1 11 11 GLU HB3 H 1 1.606 0.050 . 1 . . . . 12 GLU HB3 . 6648 1 120 . 1 1 11 11 GLU HG2 H 1 2.058 0.050 . 1 . . . . 12 GLU HG2 . 6648 1 121 . 1 1 11 11 GLU HG3 H 1 2.058 0.050 . 1 . . . . 12 GLU HG3 . 6648 1 122 . 1 1 11 11 GLU C C 13 176.33 0.080 . 1 . . . . 12 GLU C . 6648 1 123 . 1 1 11 11 GLU CA C 13 58.268 0.310 . 1 . . . . 12 GLU CA . 6648 1 124 . 1 1 11 11 GLU CB C 13 31.230 0.310 . 1 . . . . 12 GLU CB . 6648 1 125 . 1 1 11 11 GLU CG C 13 35.899 0.310 . 1 . . . . 12 GLU CG . 6648 1 126 . 1 1 11 11 GLU N N 15 123.125 0.140 . 1 . . . . 12 GLU N . 6648 1 127 . 1 1 12 12 SER H H 1 8.589 0.015 . 1 . . . . 13 SER H . 6648 1 128 . 1 1 12 12 SER HA H 1 5.068 0.050 . 1 . . . . 13 SER HA . 6648 1 129 . 1 1 12 12 SER HB2 H 1 3.692 0.050 . 1 . . . . 13 SER HB2 . 6648 1 130 . 1 1 12 12 SER HB3 H 1 3.615 0.050 . 1 . . . . 13 SER HB3 . 6648 1 131 . 1 1 12 12 SER C C 13 171.72 0.080 . 1 . . . . 13 SER C . 6648 1 132 . 1 1 12 12 SER CA C 13 58.073 0.310 . 1 . . . . 13 SER CA . 6648 1 133 . 1 1 12 12 SER CB C 13 66.815 0.310 . 1 . . . . 13 SER CB . 6648 1 134 . 1 1 12 12 SER N N 15 116.904 0.140 . 1 . . . . 13 SER N . 6648 1 135 . 1 1 13 13 ALA H H 1 9.048 0.015 . 1 . . . . 14 ALA H . 6648 1 136 . 1 1 13 13 ALA HA H 1 4.863 0.050 . 1 . . . . 14 ALA HA . 6648 1 137 . 1 1 13 13 ALA HB1 H 1 1.464 0.050 . 1 . . . . 14 ALA HB . 6648 1 138 . 1 1 13 13 ALA HB2 H 1 1.464 0.050 . 1 . . . . 14 ALA HB . 6648 1 139 . 1 1 13 13 ALA HB3 H 1 1.464 0.050 . 1 . . . . 14 ALA HB . 6648 1 140 . 1 1 13 13 ALA C C 13 177.1 0.080 . 1 . . . . 14 ALA C . 6648 1 141 . 1 1 13 13 ALA CA C 13 51.135 0.310 . 1 . . . . 14 ALA CA . 6648 1 142 . 1 1 13 13 ALA CB C 13 23.987 0.310 . 1 . . . . 14 ALA CB . 6648 1 143 . 1 1 13 13 ALA N N 15 122.984 0.140 . 1 . . . . 14 ALA N . 6648 1 144 . 1 1 14 14 SER H H 1 9.274 0.015 . 1 . . . . 15 SER H . 6648 1 145 . 1 1 14 14 SER HA H 1 4.691 0.050 . 1 . . . . 15 SER HA . 6648 1 146 . 1 1 14 14 SER HB2 H 1 4.056 0.050 . 1 . . . . 15 SER HB2 . 6648 1 147 . 1 1 14 14 SER HB3 H 1 3.979 0.050 . 1 . . . . 15 SER HB3 . 6648 1 148 . 1 1 14 14 SER C C 13 173.98 0.080 . 1 . . . . 15 SER C . 6648 1 149 . 1 1 14 14 SER CA C 13 59.629 0.310 . 1 . . . . 15 SER CA . 6648 1 150 . 1 1 14 14 SER CB C 13 64.611 0.310 . 1 . . . . 15 SER CB . 6648 1 151 . 1 1 14 14 SER N N 15 113.228 0.140 . 1 . . . . 15 SER N . 6648 1 152 . 1 1 15 15 SER H H 1 7.604 0.015 . 1 . . . . 16 SER H . 6648 1 153 . 1 1 15 15 SER HA H 1 4.717 0.050 . 1 . . . . 16 SER HA . 6648 1 154 . 1 1 15 15 SER HB2 H 1 4.222 0.050 . 1 . . . . 16 SER HB2 . 6648 1 155 . 1 1 15 15 SER HB3 H 1 4.146 0.050 . 1 . . . . 16 SER HB3 . 6648 1 156 . 1 1 15 15 SER C C 13 174.11 0.080 . 1 . . . . 16 SER C . 6648 1 157 . 1 1 15 15 SER CA C 13 57.144 0.310 . 1 . . . . 16 SER CA . 6648 1 158 . 1 1 15 15 SER CB C 13 66.817 0.310 . 1 . . . . 16 SER CB . 6648 1 159 . 1 1 15 15 SER N N 15 111.814 0.140 . 1 . . . . 16 SER N . 6648 1 160 . 1 1 16 16 LEU H H 1 9.178 0.015 . 1 . . . . 17 LEU H . 6648 1 161 . 1 1 16 16 LEU HA H 1 4.081 0.050 . 1 . . . . 17 LEU HA . 6648 1 162 . 1 1 16 16 LEU HB2 H 1 1.656 0.050 . 1 . . . . 17 LEU HB2 . 6648 1 163 . 1 1 16 16 LEU HB3 H 1 1.656 0.050 . 1 . . . . 17 LEU HB3 . 6648 1 164 . 1 1 16 16 LEU HG H 1 1.444 0.050 . 1 . . . . 17 LEU HG . 6648 1 165 . 1 1 16 16 LEU HD11 H 1 0.987 0.050 . 1 . . . . 17 LEU HD1 . 6648 1 166 . 1 1 16 16 LEU HD12 H 1 0.987 0.050 . 1 . . . . 17 LEU HD1 . 6648 1 167 . 1 1 16 16 LEU HD13 H 1 0.987 0.050 . 1 . . . . 17 LEU HD1 . 6648 1 168 . 1 1 16 16 LEU HD21 H 1 0.935 0.050 . 1 . . . . 17 LEU HD2 . 6648 1 169 . 1 1 16 16 LEU HD22 H 1 0.935 0.050 . 1 . . . . 17 LEU HD2 . 6648 1 170 . 1 1 16 16 LEU HD23 H 1 0.935 0.050 . 1 . . . . 17 LEU HD2 . 6648 1 171 . 1 1 16 16 LEU C C 13 178.84 0.080 . 1 . . . . 17 LEU C . 6648 1 172 . 1 1 16 16 LEU CA C 13 58.670 0.310 . 1 . . . . 17 LEU CA . 6648 1 173 . 1 1 16 16 LEU CB C 13 41.811 0.310 . 1 . . . . 17 LEU CB . 6648 1 174 . 1 1 16 16 LEU CD1 C 13 24.000 0.310 . 1 . . . . 17 LEU CD1 . 6648 1 175 . 1 1 16 16 LEU CD2 C 13 24.000 0.310 . 1 . . . . 17 LEU CD2 . 6648 1 176 . 1 1 16 16 LEU N N 15 124.257 0.140 . 1 . . . . 17 LEU N . 6648 1 177 . 1 1 17 17 PHE H H 1 8.403 0.015 . 1 . . . . 18 PHE H . 6648 1 178 . 1 1 17 17 PHE HA H 1 4.326 0.050 . 1 . . . . 18 PHE HA . 6648 1 179 . 1 1 17 17 PHE HB2 H 1 3.203 0.050 . 1 . . . . 18 PHE HB2 . 6648 1 180 . 1 1 17 17 PHE HB3 H 1 2.980 0.050 . 1 . . . . 18 PHE HB3 . 6648 1 181 . 1 1 17 17 PHE HD1 H 1 7.289 0.050 . 1 . . . . 18 PHE HD1 . 6648 1 182 . 1 1 17 17 PHE HD2 H 1 7.289 0.050 . 1 . . . . 18 PHE HD2 . 6648 1 183 . 1 1 17 17 PHE HE1 H 1 7.357 0.050 . 1 . . . . 18 PHE HE1 . 6648 1 184 . 1 1 17 17 PHE HE2 H 1 7.357 0.050 . 1 . . . . 18 PHE HE2 . 6648 1 185 . 1 1 17 17 PHE C C 13 178.04 0.080 . 1 . . . . 18 PHE C . 6648 1 186 . 1 1 17 17 PHE CA C 13 61.145 0.310 . 1 . . . . 18 PHE CA . 6648 1 187 . 1 1 17 17 PHE CB C 13 39.347 0.310 . 1 . . . . 18 PHE CB . 6648 1 188 . 1 1 17 17 PHE CD1 C 13 129.298 0.310 . 1 . . . . 18 PHE CD1 . 6648 1 189 . 1 1 17 17 PHE CD2 C 13 129.298 0.310 . 1 . . . . 18 PHE CD2 . 6648 1 190 . 1 1 17 17 PHE CE1 C 13 131.163 0.310 . 1 . . . . 18 PHE CE1 . 6648 1 191 . 1 1 17 17 PHE CE2 C 13 131.163 0.310 . 1 . . . . 18 PHE CE2 . 6648 1 192 . 1 1 17 17 PHE N N 15 120.015 0.140 . 1 . . . . 18 PHE N . 6648 1 193 . 1 1 18 18 ASP H H 1 8.081 0.015 . 1 . . . . 19 ASP H . 6648 1 194 . 1 1 18 18 ASP HA H 1 4.365 0.050 . 1 . . . . 19 ASP HA . 6648 1 195 . 1 1 18 18 ASP HB2 H 1 2.834 0.050 . 1 . . . . 19 ASP HB2 . 6648 1 196 . 1 1 18 18 ASP HB3 H 1 2.745 0.050 . 1 . . . . 19 ASP HB3 . 6648 1 197 . 1 1 18 18 ASP C C 13 179.05 0.080 . 1 . . . . 19 ASP C . 6648 1 198 . 1 1 18 18 ASP CA C 13 57.602 0.310 . 1 . . . . 19 ASP CA . 6648 1 199 . 1 1 18 18 ASP CB C 13 41.665 0.310 . 1 . . . . 19 ASP CB . 6648 1 200 . 1 1 18 18 ASP N N 15 119.449 0.140 . 1 . . . . 19 ASP N . 6648 1 201 . 1 1 19 19 LEU H H 1 8.426 0.015 . 1 . . . . 20 LEU H . 6648 1 202 . 1 1 19 19 LEU HA H 1 4.121 0.050 . 1 . . . . 20 LEU HA . 6648 1 203 . 1 1 19 19 LEU HB2 H 1 2.268 0.050 . 1 . . . . 20 LEU HB2 . 6648 1 204 . 1 1 19 19 LEU HB3 H 1 1.540 0.050 . 1 . . . . 20 LEU HB3 . 6648 1 205 . 1 1 19 19 LEU HG H 1 1.860 0.050 . 1 . . . . 20 LEU HG . 6648 1 206 . 1 1 19 19 LEU HD11 H 1 1.160 0.050 . 2 . . . . 20 LEU HD1 . 6648 1 207 . 1 1 19 19 LEU HD12 H 1 1.160 0.050 . 2 . . . . 20 LEU HD1 . 6648 1 208 . 1 1 19 19 LEU HD13 H 1 1.160 0.050 . 2 . . . . 20 LEU HD1 . 6648 1 209 . 1 1 19 19 LEU HD21 H 1 1.160 0.050 . 2 . . . . 20 LEU HD2 . 6648 1 210 . 1 1 19 19 LEU HD22 H 1 1.160 0.050 . 2 . . . . 20 LEU HD2 . 6648 1 211 . 1 1 19 19 LEU HD23 H 1 1.160 0.050 . 2 . . . . 20 LEU HD2 . 6648 1 212 . 1 1 19 19 LEU C C 13 177.95 0.080 . 1 . . . . 20 LEU C . 6648 1 213 . 1 1 19 19 LEU CA C 13 58.600 0.310 . 1 . . . . 20 LEU CA . 6648 1 214 . 1 1 19 19 LEU CB C 13 42.086 0.310 . 1 . . . . 20 LEU CB . 6648 1 215 . 1 1 19 19 LEU CG C 13 26.470 0.310 . 1 . . . . 20 LEU CG . 6648 1 216 . 1 1 19 19 LEU CD1 C 13 22.000 0.310 . 1 . . . . 20 LEU CD1 . 6648 1 217 . 1 1 19 19 LEU CD2 C 13 22.000 0.310 . 1 . . . . 20 LEU CD2 . 6648 1 218 . 1 1 19 19 LEU N N 15 124.115 0.140 . 1 . . . . 20 LEU N . 6648 1 219 . 1 1 20 20 GLN H H 1 8.357 0.015 . 1 . . . . 21 GLN H . 6648 1 220 . 1 1 20 20 GLN HA H 1 3.822 0.050 . 1 . . . . 21 GLN HA . 6648 1 221 . 1 1 20 20 GLN HB2 H 1 2.224 0.050 . 1 . . . . 21 GLN HB2 . 6648 1 222 . 1 1 20 20 GLN HB3 H 1 2.017 0.050 . 1 . . . . 21 GLN HB3 . 6648 1 223 . 1 1 20 20 GLN HG2 H 1 2.445 0.050 . 1 . . . . 21 GLN HG2 . 6648 1 224 . 1 1 20 20 GLN HG3 H 1 2.445 0.050 . 1 . . . . 21 GLN HG3 . 6648 1 225 . 1 1 20 20 GLN HE21 H 1 7.638 0.050 . 1 . . . . 21 GLN HE21 . 6648 1 226 . 1 1 20 20 GLN HE22 H 1 6.610 0.050 . 1 . . . . 21 GLN HE22 . 6648 1 227 . 1 1 20 20 GLN C C 13 178.04 0.080 . 1 . . . . 21 GLN C . 6648 1 228 . 1 1 20 20 GLN CA C 13 60.101 0.310 . 1 . . . . 21 GLN CA . 6648 1 229 . 1 1 20 20 GLN CB C 13 28.866 0.310 . 1 . . . . 21 GLN CB . 6648 1 230 . 1 1 20 20 GLN CG C 13 34.45 0.310 . 1 . . . . 21 GLN CG . 6648 1 231 . 1 1 20 20 GLN N N 15 119.308 0.140 . 1 . . . . 21 GLN N . 6648 1 232 . 1 1 20 20 GLN NE2 N 15 112.537 0.140 . 1 . . . . 21 GLN NE2 . 6648 1 233 . 1 1 21 21 ARG H H 1 7.874 0.015 . 1 . . . . 22 ARG H . 6648 1 234 . 1 1 21 21 ARG HA H 1 3.861 0.050 . 1 . . . . 22 ARG HA . 6648 1 235 . 1 1 21 21 ARG HB2 H 1 1.854 0.050 . 1 . . . . 22 ARG HB2 . 6648 1 236 . 1 1 21 21 ARG HB3 H 1 1.767 0.050 . 1 . . . . 22 ARG HB3 . 6648 1 237 . 1 1 21 21 ARG HG2 H 1 1.552 0.050 . 1 . . . . 22 ARG HG2 . 6648 1 238 . 1 1 21 21 ARG HG3 H 1 1.427 0.050 . 1 . . . . 22 ARG HG3 . 6648 1 239 . 1 1 21 21 ARG HD2 H 1 3.092 0.050 . 1 . . . . 22 ARG HD2 . 6648 1 240 . 1 1 21 21 ARG HD3 H 1 3.034 0.050 . 1 . . . . 22 ARG HD3 . 6648 1 241 . 1 1 21 21 ARG C C 13 178.58 0.080 . 1 . . . . 22 ARG C . 6648 1 242 . 1 1 21 21 ARG CA C 13 59.938 0.310 . 1 . . . . 22 ARG CA . 6648 1 243 . 1 1 21 21 ARG CB C 13 30.129 0.310 . 1 . . . . 22 ARG CB . 6648 1 244 . 1 1 21 21 ARG CG C 13 26.833 0.310 . 1 . . . . 22 ARG CG . 6648 1 245 . 1 1 21 21 ARG CD C 13 43.152 0.310 . 1 . . . . 22 ARG CD . 6648 1 246 . 1 1 21 21 ARG N N 15 117.894 0.140 . 1 . . . . 22 ARG N . 6648 1 247 . 1 1 22 22 HIS H H 1 7.968 0.015 . 1 . . . . 23 HIS H . 6648 1 248 . 1 1 22 22 HIS HA H 1 4.389 0.050 . 1 . . . . 23 HIS HA . 6648 1 249 . 1 1 22 22 HIS HB2 H 1 3.343 0.050 . 1 . . . . 23 HIS HB2 . 6648 1 250 . 1 1 22 22 HIS HB3 H 1 3.678 0.050 . 1 . . . . 23 HIS HB3 . 6648 1 251 . 1 1 22 22 HIS HD2 H 1 7.180 0.050 . 1 . . . . 23 HIS HD2 . 6648 1 252 . 1 1 22 22 HIS HE1 H 1 7.568 0.050 . 1 . . . . 23 HIS HE1 . 6648 1 253 . 1 1 22 22 HIS C C 13 176.62 0.080 . 1 . . . . 23 HIS C . 6648 1 254 . 1 1 22 22 HIS CA C 13 59.003 0.310 . 1 . . . . 23 HIS CA . 6648 1 255 . 1 1 22 22 HIS CB C 13 28.280 0.310 . 1 . . . . 23 HIS CB . 6648 1 256 . 1 1 22 22 HIS CD2 C 13 125.568 0.310 . 1 . . . . 23 HIS CD2 . 6648 1 257 . 1 1 22 22 HIS CE1 C 13 140.255 0.310 . 1 . . . . 23 HIS CE1 . 6648 1 258 . 1 1 22 22 HIS N N 15 119.449 0.140 . 1 . . . . 23 HIS N . 6648 1 259 . 1 1 23 23 LEU H H 1 8.537 0.015 . 1 . . . . 24 LEU H . 6648 1 260 . 1 1 23 23 LEU HA H 1 3.466 0.050 . 1 . . . . 24 LEU HA . 6648 1 261 . 1 1 23 23 LEU HB2 H 1 2.051 0.050 . 1 . . . . 24 LEU HB2 . 6648 1 262 . 1 1 23 23 LEU HB3 H 1 1.304 0.050 . 1 . . . . 24 LEU HB3 . 6648 1 263 . 1 1 23 23 LEU HG H 1 1.184 0.050 . 1 . . . . 24 LEU HG . 6648 1 264 . 1 1 23 23 LEU HD11 H 1 0.978 0.050 . 2 . . . . 24 LEU HD1 . 6648 1 265 . 1 1 23 23 LEU HD12 H 1 0.978 0.050 . 2 . . . . 24 LEU HD1 . 6648 1 266 . 1 1 23 23 LEU HD13 H 1 0.978 0.050 . 2 . . . . 24 LEU HD1 . 6648 1 267 . 1 1 23 23 LEU HD21 H 1 0.978 0.050 . 2 . . . . 24 LEU HD2 . 6648 1 268 . 1 1 23 23 LEU HD22 H 1 0.978 0.050 . 2 . . . . 24 LEU HD2 . 6648 1 269 . 1 1 23 23 LEU HD23 H 1 0.978 0.050 . 2 . . . . 24 LEU HD2 . 6648 1 270 . 1 1 23 23 LEU C C 13 178.65 0.080 . 1 . . . . 24 LEU C . 6648 1 271 . 1 1 23 23 LEU CA C 13 59.519 0.310 . 1 . . . . 24 LEU CA . 6648 1 272 . 1 1 23 23 LEU CB C 13 42.912 0.310 . 1 . . . . 24 LEU CB . 6648 1 273 . 1 1 23 23 LEU CG C 13 26.108 0.310 . 1 . . . . 24 LEU CG . 6648 1 274 . 1 1 23 23 LEU CD1 C 13 26.833 0.310 . 1 . . . . 24 LEU CD1 . 6648 1 275 . 1 1 23 23 LEU CD2 C 13 26.833 0.310 . 1 . . . . 24 LEU CD2 . 6648 1 276 . 1 1 23 23 LEU N N 15 120.580 0.140 . 1 . . . . 24 LEU N . 6648 1 277 . 1 1 24 24 LEU H H 1 7.681 0.015 . 1 . . . . 25 LEU H . 6648 1 278 . 1 1 24 24 LEU HA H 1 3.870 0.050 . 1 . . . . 25 LEU HA . 6648 1 279 . 1 1 24 24 LEU HB2 H 1 1.716 0.050 . 1 . . . . 25 LEU HB2 . 6648 1 280 . 1 1 24 24 LEU HB3 H 1 1.496 0.050 . 1 . . . . 25 LEU HB3 . 6648 1 281 . 1 1 24 24 LEU HG H 1 1.670 0.050 . 1 . . . . 25 LEU HG . 6648 1 282 . 1 1 24 24 LEU HD11 H 1 0.846 0.050 . 2 . . . . 25 LEU HD1 . 6648 1 283 . 1 1 24 24 LEU HD12 H 1 0.846 0.050 . 2 . . . . 25 LEU HD1 . 6648 1 284 . 1 1 24 24 LEU HD13 H 1 0.846 0.050 . 2 . . . . 25 LEU HD1 . 6648 1 285 . 1 1 24 24 LEU HD21 H 1 0.846 0.050 . 2 . . . . 25 LEU HD2 . 6648 1 286 . 1 1 24 24 LEU HD22 H 1 0.846 0.050 . 2 . . . . 25 LEU HD2 . 6648 1 287 . 1 1 24 24 LEU HD23 H 1 0.846 0.050 . 2 . . . . 25 LEU HD2 . 6648 1 288 . 1 1 24 24 LEU C C 13 177.63 0.080 . 1 . . . . 25 LEU C . 6648 1 289 . 1 1 24 24 LEU CA C 13 57.745 0.310 . 1 . . . . 25 LEU CA . 6648 1 290 . 1 1 24 24 LEU CB C 13 42.646 0.310 . 1 . . . . 25 LEU CB . 6648 1 291 . 1 1 24 24 LEU CG C 13 26.856 0.310 . 1 . . . . 25 LEU CG . 6648 1 292 . 1 1 24 24 LEU CD1 C 13 23.700 0.310 . 1 . . . . 25 LEU CD1 . 6648 1 293 . 1 1 24 24 LEU CD2 C 13 23.700 0.310 . 1 . . . . 25 LEU CD2 . 6648 1 294 . 1 1 24 24 LEU N N 15 116.056 0.140 . 1 . . . . 25 LEU N . 6648 1 295 . 1 1 25 25 LYS H H 1 8.095 0.015 . 1 . . . . 26 LYS H . 6648 1 296 . 1 1 25 25 LYS HA H 1 4.112 0.050 . 1 . . . . 26 LYS HA . 6648 1 297 . 1 1 25 25 LYS HB2 H 1 1.767 0.050 . 1 . . . . 26 LYS HB2 . 6648 1 298 . 1 1 25 25 LYS HB3 H 1 1.674 0.050 . 1 . . . . 26 LYS HB3 . 6648 1 299 . 1 1 25 25 LYS HG2 H 1 1.388 0.050 . 1 . . . . 26 LYS HG2 . 6648 1 300 . 1 1 25 25 LYS HG3 H 1 1.388 0.050 . 1 . . . . 26 LYS HG3 . 6648 1 301 . 1 1 25 25 LYS HD2 H 1 1.638 0.050 . 1 . . . . 26 LYS HD2 . 6648 1 302 . 1 1 25 25 LYS HD3 H 1 1.638 0.050 . 1 . . . . 26 LYS HD3 . 6648 1 303 . 1 1 25 25 LYS HE2 H 1 2.985 0.050 . 1 . . . . 26 LYS HE2 . 6648 1 304 . 1 1 25 25 LYS HE3 H 1 2.985 0.050 . 1 . . . . 26 LYS HE3 . 6648 1 305 . 1 1 25 25 LYS C C 13 178.01 0.080 . 1 . . . . 26 LYS C . 6648 1 306 . 1 1 25 25 LYS CA C 13 58.412 0.310 . 1 . . . . 26 LYS CA . 6648 1 307 . 1 1 25 25 LYS CB C 13 33.724 0.310 . 1 . . . . 26 LYS CB . 6648 1 308 . 1 1 25 25 LYS CG C 13 24.657 0.310 . 1 . . . . 26 LYS CG . 6648 1 309 . 1 1 25 25 LYS N N 15 117.046 0.140 . 1 . . . . 26 LYS N . 6648 1 310 . 1 1 26 26 ASP H H 1 8.216 0.015 . 1 . . . . 27 ASP H . 6648 1 311 . 1 1 26 26 ASP HA H 1 4.620 0.050 . 1 . . . . 27 ASP HA . 6648 1 312 . 1 1 26 26 ASP HB2 H 1 2.081 0.050 . 1 . . . . 27 ASP HB2 . 6648 1 313 . 1 1 26 26 ASP HB3 H 1 1.795 0.050 . 1 . . . . 27 ASP HB3 . 6648 1 314 . 1 1 26 26 ASP C C 13 176.69 0.080 . 1 . . . . 27 ASP C . 6648 1 315 . 1 1 26 26 ASP CA C 13 55.855 0.310 . 1 . . . . 27 ASP CA . 6648 1 316 . 1 1 26 26 ASP CB C 13 41.339 0.310 . 1 . . . . 27 ASP CB . 6648 1 317 . 1 1 26 26 ASP N N 15 114.500 0.140 . 1 . . . . 27 ASP N . 6648 1 318 . 1 1 27 27 HIS H H 1 6.903 0.015 . 1 . . . . 28 HIS H . 6648 1 319 . 1 1 27 27 HIS HA H 1 4.729 0.050 . 1 . . . . 28 HIS HA . 6648 1 320 . 1 1 27 27 HIS HB2 H 1 2.285 0.050 . 1 . . . . 28 HIS HB2 . 6648 1 321 . 1 1 27 27 HIS HB3 H 1 1.241 0.050 . 1 . . . . 28 HIS HB3 . 6648 1 322 . 1 1 27 27 HIS HD2 H 1 5.937 0.050 . 1 . . . . 28 HIS HD2 . 6648 1 323 . 1 1 27 27 HIS HE1 H 1 7.890 0.050 . 1 . . . . 28 HIS HE1 . 6648 1 324 . 1 1 27 27 HIS C C 13 174.23 0.080 . 1 . . . . 28 HIS C . 6648 1 325 . 1 1 27 27 HIS CA C 13 55.625 0.310 . 1 . . . . 28 HIS CA . 6648 1 326 . 1 1 27 27 HIS CB C 13 28.075 0.310 . 1 . . . . 28 HIS CB . 6648 1 327 . 1 1 27 27 HIS CD2 C 13 126.985 0.310 . 1 . . . . 28 HIS CD2 . 6648 1 328 . 1 1 27 27 HIS CE1 C 13 138.623 0.310 . 1 . . . . 28 HIS CE1 . 6648 1 329 . 1 1 27 27 HIS N N 15 113.794 0.140 . 1 . . . . 28 HIS N . 6648 1 330 . 1 1 28 28 VAL H H 1 7.271 0.015 . 1 . . . . 29 VAL H . 6648 1 331 . 1 1 28 28 VAL HA H 1 4.026 0.050 . 1 . . . . 29 VAL HA . 6648 1 332 . 1 1 28 28 VAL HB H 1 2.186 0.050 . 1 . . . . 29 VAL HB . 6648 1 333 . 1 1 28 28 VAL HG11 H 1 0.914 0.050 . 1 . . . . 29 VAL HG1 . 6648 1 334 . 1 1 28 28 VAL HG12 H 1 0.914 0.050 . 1 . . . . 29 VAL HG1 . 6648 1 335 . 1 1 28 28 VAL HG13 H 1 0.914 0.050 . 1 . . . . 29 VAL HG1 . 6648 1 336 . 1 1 28 28 VAL HG21 H 1 0.847 0.050 . 1 . . . . 29 VAL HG2 . 6648 1 337 . 1 1 28 28 VAL HG22 H 1 0.847 0.050 . 1 . . . . 29 VAL HG2 . 6648 1 338 . 1 1 28 28 VAL HG23 H 1 0.847 0.050 . 1 . . . . 29 VAL HG2 . 6648 1 339 . 1 1 28 28 VAL C C 13 177.66 0.080 . 1 . . . . 29 VAL C . 6648 1 340 . 1 1 28 28 VAL CA C 13 63.503 0.310 . 1 . . . . 29 VAL CA . 6648 1 341 . 1 1 28 28 VAL CB C 13 33.129 0.310 . 1 . . . . 29 VAL CB . 6648 1 342 . 1 1 28 28 VAL CG1 C 13 21.756 0.310 . 1 . . . . 29 VAL CG1 . 6648 1 343 . 1 1 28 28 VAL CG2 C 13 21.756 0.310 . 1 . . . . 29 VAL CG2 . 6648 1 344 . 1 1 28 28 VAL N N 15 117.894 0.140 . 1 . . . . 29 VAL N . 6648 1 345 . 1 1 29 29 SER H H 1 8.142 0.015 . 1 . . . . 30 SER H . 6648 1 346 . 1 1 29 29 SER HA H 1 4.365 0.050 . 1 . . . . 30 SER HA . 6648 1 347 . 1 1 29 29 SER HB2 H 1 3.875 0.050 . 1 . . . . 30 SER HB2 . 6648 1 348 . 1 1 29 29 SER HB3 H 1 3.810 0.050 . 1 . . . . 30 SER HB3 . 6648 1 349 . 1 1 29 29 SER C C 13 174.49 0.080 . 1 . . . . 30 SER C . 6648 1 350 . 1 1 29 29 SER CA C 13 58.847 0.310 . 1 . . . . 30 SER CA . 6648 1 351 . 1 1 29 29 SER CB C 13 64.003 0.310 . 1 . . . . 30 SER CB . 6648 1 352 . 1 1 29 29 SER N N 15 117.187 0.140 . 1 . . . . 30 SER N . 6648 1 353 . 1 1 30 30 GLN H H 1 8.248 0.015 . 1 . . . . 31 GLN H . 6648 1 354 . 1 1 30 30 GLN HA H 1 4.274 0.050 . 1 . . . . 31 GLN HA . 6648 1 355 . 1 1 30 30 GLN HB2 H 1 2.044 0.050 . 1 . . . . 31 GLN HB2 . 6648 1 356 . 1 1 30 30 GLN HB3 H 1 1.814 0.050 . 1 . . . . 31 GLN HB3 . 6648 1 357 . 1 1 30 30 GLN HG2 H 1 2.256 0.050 . 1 . . . . 31 GLN HG2 . 6648 1 358 . 1 1 30 30 GLN HG3 H 1 2.256 0.050 . 1 . . . . 31 GLN HG3 . 6648 1 359 . 1 1 30 30 GLN HE21 H 1 6.884 0.050 . 1 . . . . 31 GLN HE21 . 6648 1 360 . 1 1 30 30 GLN HE22 H 1 6.875 0.050 . 1 . . . . 31 GLN HE22 . 6648 1 361 . 1 1 30 30 GLN C C 13 175.62 0.080 . 1 . . . . 31 GLN C . 6648 1 362 . 1 1 30 30 GLN CA C 13 56.214 0.310 . 1 . . . . 31 GLN CA . 6648 1 363 . 1 1 30 30 GLN CB C 13 29.934 0.310 . 1 . . . . 31 GLN CB . 6648 1 364 . 1 1 30 30 GLN CG C 13 33.723 0.310 . 1 . . . . 31 GLN CG . 6648 1 365 . 1 1 30 30 GLN N N 15 121.853 0.140 . 1 . . . . 31 GLN N . 6648 1 366 . 1 1 30 30 GLN NE2 N 15 111.884 0.140 . 1 . . . . 31 GLN NE2 . 6648 1 367 . 1 1 31 31 ASP H H 1 8.278 0.015 . 1 . . . . 32 ASP H . 6648 1 368 . 1 1 31 31 ASP HA H 1 4.534 0.050 . 1 . . . . 32 ASP HA . 6648 1 369 . 1 1 31 31 ASP HB2 H 1 2.631 0.050 . 1 . . . . 32 ASP HB2 . 6648 1 370 . 1 1 31 31 ASP HB3 H 1 2.496 0.050 . 1 . . . . 32 ASP HB3 . 6648 1 371 . 1 1 31 31 ASP C C 13 176.24 0.080 . 1 . . . . 32 ASP C . 6648 1 372 . 1 1 31 31 ASP CA C 13 54.654 0.310 . 1 . . . . 32 ASP CA . 6648 1 373 . 1 1 31 31 ASP CB C 13 41.512 0.310 . 1 . . . . 32 ASP CB . 6648 1 374 . 1 1 31 31 ASP N N 15 120.863 0.140 . 1 . . . . 32 ASP N . 6648 1 375 . 1 1 32 32 PHE H H 1 8.121 0.015 . 1 . . . . 33 PHE H . 6648 1 376 . 1 1 32 32 PHE HA H 1 4.560 0.050 . 1 . . . . 33 PHE HA . 6648 1 377 . 1 1 32 32 PHE HB2 H 1 3.198 0.050 . 1 . . . . 33 PHE HB2 . 6648 1 378 . 1 1 32 32 PHE HB3 H 1 3.042 0.050 . 1 . . . . 33 PHE HB3 . 6648 1 379 . 1 1 32 32 PHE HD1 H 1 7.294 0.050 . 1 . . . . 33 PHE HD1 . 6648 1 380 . 1 1 32 32 PHE HD2 H 1 7.294 0.050 . 1 . . . . 33 PHE HD2 . 6648 1 381 . 1 1 32 32 PHE C C 13 175.79 0.080 . 1 . . . . 33 PHE C . 6648 1 382 . 1 1 32 32 PHE CA C 13 58.376 0.310 . 1 . . . . 33 PHE CA . 6648 1 383 . 1 1 32 32 PHE CB C 13 39.016 0.310 . 1 . . . . 33 PHE CB . 6648 1 384 . 1 1 32 32 PHE CD1 C 13 130.031 0.310 . 1 . . . . 33 PHE CD1 . 6648 1 385 . 1 1 32 32 PHE CD2 C 13 130.031 0.310 . 1 . . . . 33 PHE CD2 . 6648 1 386 . 1 1 32 32 PHE N N 15 120.439 0.140 . 1 . . . . 33 PHE N . 6648 1 387 . 1 1 33 33 LYS H H 1 8.045 0.015 . 1 . . . . 34 LYS H . 6648 1 388 . 1 1 33 33 LYS HA H 1 4.184 0.050 . 1 . . . . 34 LYS HA . 6648 1 389 . 1 1 33 33 LYS HB2 H 1 1.678 0.050 . 1 . . . . 34 LYS HB2 . 6648 1 390 . 1 1 33 33 LYS HB3 H 1 1.678 0.050 . 1 . . . . 34 LYS HB3 . 6648 1 391 . 1 1 33 33 LYS HG2 H 1 1.300 0.050 . 1 . . . . 34 LYS HG2 . 6648 1 392 . 1 1 33 33 LYS HG3 H 1 1.300 0.050 . 1 . . . . 34 LYS HG3 . 6648 1 393 . 1 1 33 33 LYS HE2 H 1 2.919 0.050 . 1 . . . . 34 LYS HE2 . 6648 1 394 . 1 1 33 33 LYS HE3 H 1 2.919 0.050 . 1 . . . . 34 LYS HE3 . 6648 1 395 . 1 1 33 33 LYS C C 13 176.07 0.080 . 1 . . . . 34 LYS C . 6648 1 396 . 1 1 33 33 LYS CA C 13 56.923 0.310 . 1 . . . . 34 LYS CA . 6648 1 397 . 1 1 33 33 LYS CB C 13 33.516 0.310 . 1 . . . . 34 LYS CB . 6648 1 398 . 1 1 33 33 LYS CG C 13 24.295 0.310 . 1 . . . . 34 LYS CG . 6648 1 399 . 1 1 33 33 LYS N N 15 121.146 0.140 . 1 . . . . 34 LYS N . 6648 1 400 . 1 1 34 34 HIS H H 1 8.319 0.015 . 1 . . . . 35 HIS H . 6648 1 401 . 1 1 34 34 HIS HA H 1 4.929 0.050 . 1 . . . . 35 HIS HA . 6648 1 402 . 1 1 34 34 HIS HB2 H 1 3.198 0.050 . 1 . . . . 35 HIS HB2 . 6648 1 403 . 1 1 34 34 HIS HB3 H 1 3.107 0.050 . 1 . . . . 35 HIS HB3 . 6648 1 404 . 1 1 34 34 HIS HD2 H 1 7.280 0.050 . 1 . . . . 35 HIS HD2 . 6648 1 405 . 1 1 34 34 HIS HE1 H 1 7.417 0.050 . 1 . . . . 35 HIS HE1 . 6648 1 406 . 1 1 34 34 HIS C C 13 173.94 0.080 . 1 . . . . 35 HIS C . 6648 1 407 . 1 1 34 34 HIS CA C 13 54.290 0.310 . 1 . . . . 35 HIS CA . 6648 1 408 . 1 1 34 34 HIS CB C 13 30.061 0.310 . 1 . . . . 35 HIS CB . 6648 1 409 . 1 1 34 34 HIS CD2 C 13 127.500 0.310 . 1 . . . . 35 HIS CD2 . 6648 1 410 . 1 1 34 34 HIS CE1 C 13 137.924 0.310 . 1 . . . . 35 HIS CE1 . 6648 1 411 . 1 1 34 34 HIS N N 15 120.439 0.140 . 1 . . . . 35 HIS N . 6648 1 412 . 1 1 35 35 PRO HA H 1 4.456 0.050 . 1 . . . . 36 PRO HA . 6648 1 413 . 1 1 35 35 PRO HB2 H 1 2.330 0.050 . 1 . . . . 36 PRO HB2 . 6648 1 414 . 1 1 35 35 PRO HB3 H 1 2.017 0.050 . 1 . . . . 36 PRO HB3 . 6648 1 415 . 1 1 35 35 PRO HG2 H 1 2.012 0.050 . 1 . . . . 36 PRO HG2 . 6648 1 416 . 1 1 35 35 PRO HG3 H 1 2.120 0.050 . 1 . . . . 36 PRO HG3 . 6648 1 417 . 1 1 35 35 PRO HD2 H 1 3.680 0.050 . 1 . . . . 36 PRO HD2 . 6648 1 418 . 1 1 35 35 PRO HD3 H 1 3.481 0.050 . 1 . . . . 36 PRO HD3 . 6648 1 419 . 1 1 35 35 PRO C C 13 176.17 0.080 . 1 . . . . 36 PRO C . 6648 1 420 . 1 1 35 35 PRO CA C 13 64.663 0.310 . 1 . . . . 36 PRO CA . 6648 1 421 . 1 1 35 35 PRO CB C 13 32.982 0.310 . 1 . . . . 36 PRO CB . 6648 1 422 . 1 1 35 35 PRO CG C 13 27.200 0.310 . 1 . . . . 36 PRO CG . 6648 1 423 . 1 1 35 35 PRO CD C 13 50.404 0.310 . 1 . . . . 36 PRO CD . 6648 1 424 . 1 1 36 36 MET H H 1 8.976 0.015 . 1 . . . . 37 MET H . 6648 1 425 . 1 1 36 36 MET HA H 1 4.500 0.050 . 1 . . . . 37 MET HA . 6648 1 426 . 1 1 36 36 MET HB2 H 1 2.268 0.050 . 1 . . . . 37 MET HB2 . 6648 1 427 . 1 1 36 36 MET HB3 H 1 2.268 0.050 . 1 . . . . 37 MET HB3 . 6648 1 428 . 1 1 36 36 MET HG2 H 1 2.124 0.050 . 1 . . . . 37 MET HG2 . 6648 1 429 . 1 1 36 36 MET HG3 H 1 2.124 0.050 . 1 . . . . 37 MET HG3 . 6648 1 430 . 1 1 36 36 MET C C 13 175.89 0.080 . 1 . . . . 37 MET C . 6648 1 431 . 1 1 36 36 MET CA C 13 56.139 0.310 . 1 . . . . 37 MET CA . 6648 1 432 . 1 1 36 36 MET CB C 13 32.390 0.310 . 1 . . . . 37 MET CB . 6648 1 433 . 1 1 36 36 MET CG C 13 32.273 0.310 . 1 . . . . 37 MET CG . 6648 1 434 . 1 1 36 36 MET N N 15 117.752 0.140 . 1 . . . . 37 MET N . 6648 1 435 . 1 1 37 37 GLU H H 1 7.712 0.015 . 1 . . . . 38 GLU H . 6648 1 436 . 1 1 37 37 GLU HA H 1 4.678 0.050 . 1 . . . . 38 GLU HA . 6648 1 437 . 1 1 37 37 GLU HB2 H 1 2.107 0.050 . 1 . . . . 38 GLU HB2 . 6648 1 438 . 1 1 37 37 GLU HB3 H 1 1.939 0.050 . 1 . . . . 38 GLU HB3 . 6648 1 439 . 1 1 37 37 GLU HG2 H 1 2.276 0.050 . 1 . . . . 38 GLU HG2 . 6648 1 440 . 1 1 37 37 GLU HG3 H 1 2.276 0.050 . 1 . . . . 38 GLU HG3 . 6648 1 441 . 1 1 37 37 GLU C C 13 173.73 0.080 . 1 . . . . 38 GLU C . 6648 1 442 . 1 1 37 37 GLU CA C 13 54.357 0.310 . 1 . . . . 38 GLU CA . 6648 1 443 . 1 1 37 37 GLU CB C 13 30.575 0.310 . 1 . . . . 38 GLU CB . 6648 1 444 . 1 1 37 37 GLU CG C 13 35.890 0.310 . 1 . . . . 38 GLU CG . 6648 1 445 . 1 1 37 37 GLU N N 15 120.863 0.140 . 1 . . . . 38 GLU N . 6648 1 446 . 1 1 38 38 PRO HA H 1 4.454 0.050 . 1 . . . . 39 PRO HA . 6648 1 447 . 1 1 38 38 PRO HB2 H 1 2.194 0.050 . 1 . . . . 39 PRO HB2 . 6648 1 448 . 1 1 38 38 PRO HB3 H 1 1.695 0.050 . 1 . . . . 39 PRO HB3 . 6648 1 449 . 1 1 38 38 PRO HG2 H 1 1.940 0.050 . 1 . . . . 39 PRO HG2 . 6648 1 450 . 1 1 38 38 PRO HG3 H 1 1.940 0.050 . 1 . . . . 39 PRO HG3 . 6648 1 451 . 1 1 38 38 PRO HD2 H 1 3.798 0.050 . 1 . . . . 39 PRO HD2 . 6648 1 452 . 1 1 38 38 PRO HD3 H 1 3.660 0.050 . 1 . . . . 39 PRO HD3 . 6648 1 453 . 1 1 38 38 PRO C C 13 176.12 0.080 . 1 . . . . 39 PRO C . 6648 1 454 . 1 1 38 38 PRO CA C 13 63.623 0.310 . 1 . . . . 39 PRO CA . 6648 1 455 . 1 1 38 38 PRO CB C 13 33.302 0.310 . 1 . . . . 39 PRO CB . 6648 1 456 . 1 1 38 38 PRO CG C 13 27.195 0.310 . 1 . . . . 39 PRO CG . 6648 1 457 . 1 1 38 38 PRO CD C 13 50.404 0.310 . 1 . . . . 39 PRO CD . 6648 1 458 . 1 1 39 39 LEU H H 1 8.618 0.015 . 1 . . . . 40 LEU H . 6648 1 459 . 1 1 39 39 LEU HA H 1 4.410 0.050 . 1 . . . . 40 LEU HA . 6648 1 460 . 1 1 39 39 LEU HB2 H 1 1.478 0.050 . 1 . . . . 40 LEU HB2 . 6648 1 461 . 1 1 39 39 LEU HB3 H 1 1.426 0.050 . 1 . . . . 40 LEU HB3 . 6648 1 462 . 1 1 39 39 LEU HG H 1 1.615 0.050 . 1 . . . . 40 LEU HG . 6648 1 463 . 1 1 39 39 LEU HD11 H 1 0.820 0.050 . 2 . . . . 40 LEU HD1 . 6648 1 464 . 1 1 39 39 LEU HD12 H 1 0.820 0.050 . 2 . . . . 40 LEU HD1 . 6648 1 465 . 1 1 39 39 LEU HD13 H 1 0.820 0.050 . 2 . . . . 40 LEU HD1 . 6648 1 466 . 1 1 39 39 LEU HD21 H 1 0.820 0.050 . 2 . . . . 40 LEU HD2 . 6648 1 467 . 1 1 39 39 LEU HD22 H 1 0.820 0.050 . 2 . . . . 40 LEU HD2 . 6648 1 468 . 1 1 39 39 LEU HD23 H 1 0.820 0.050 . 2 . . . . 40 LEU HD2 . 6648 1 469 . 1 1 39 39 LEU C C 13 174.84 0.080 . 1 . . . . 40 LEU C . 6648 1 470 . 1 1 39 39 LEU CA C 13 54.923 0.310 . 1 . . . . 40 LEU CA . 6648 1 471 . 1 1 39 39 LEU CB C 13 43.510 0.310 . 1 . . . . 40 LEU CB . 6648 1 472 . 1 1 39 39 LEU CG C 13 23.196 0.310 . 1 . . . . 40 LEU CG . 6648 1 473 . 1 1 39 39 LEU CD1 C 13 24.657 0.310 . 1 . . . . 40 LEU CD1 . 6648 1 474 . 1 1 39 39 LEU CD2 C 13 24.657 0.310 . 1 . . . . 40 LEU CD2 . 6648 1 475 . 1 1 39 39 LEU N N 15 122.984 0.140 . 1 . . . . 40 LEU N . 6648 1 476 . 1 1 40 40 ALA H H 1 8.169 0.015 . 1 . . . . 41 ALA H . 6648 1 477 . 1 1 40 40 ALA HA H 1 4.816 0.050 . 1 . . . . 41 ALA HA . 6648 1 478 . 1 1 40 40 ALA HB1 H 1 1.256 0.050 . 1 . . . . 41 ALA HB . 6648 1 479 . 1 1 40 40 ALA HB2 H 1 1.256 0.050 . 1 . . . . 41 ALA HB . 6648 1 480 . 1 1 40 40 ALA HB3 H 1 1.256 0.050 . 1 . . . . 41 ALA HB . 6648 1 481 . 1 1 40 40 ALA C C 13 176.92 0.080 . 1 . . . . 41 ALA C . 6648 1 482 . 1 1 40 40 ALA CA C 13 51.417 0.310 . 1 . . . . 41 ALA CA . 6648 1 483 . 1 1 40 40 ALA CB C 13 21.091 0.310 . 1 . . . . 41 ALA CB . 6648 1 484 . 1 1 40 40 ALA N N 15 125.246 0.140 . 1 . . . . 41 ALA N . 6648 1 485 . 1 1 41 41 CYS H H 1 8.074 0.015 . 1 . . . . 42 CYS H . 6648 1 486 . 1 1 41 41 CYS HA H 1 4.364 0.050 . 1 . . . . 42 CYS HA . 6648 1 487 . 1 1 41 41 CYS HB2 H 1 3.230 0.050 . 1 . . . . 42 CYS HB2 . 6648 1 488 . 1 1 41 41 CYS HB3 H 1 2.796 0.050 . 1 . . . . 42 CYS HB3 . 6648 1 489 . 1 1 41 41 CYS C C 13 175.4 0.080 . 1 . . . . 42 CYS C . 6648 1 490 . 1 1 41 41 CYS CA C 13 60.787 0.310 . 1 . . . . 42 CYS CA . 6648 1 491 . 1 1 41 41 CYS CB C 13 31.769 0.310 . 1 . . . . 42 CYS CB . 6648 1 492 . 1 1 41 41 CYS N N 15 122.843 0.140 . 1 . . . . 42 CYS N . 6648 1 493 . 1 1 42 42 ASN HA H 1 4.989 0.050 . 1 . . . . 43 ASN HA . 6648 1 494 . 1 1 42 42 ASN HB2 H 1 2.312 0.050 . 1 . . . . 43 ASN HB2 . 6648 1 495 . 1 1 42 42 ASN HB3 H 1 2.312 0.050 . 1 . . . . 43 ASN HB3 . 6648 1 496 . 1 1 42 42 ASN HD21 H 1 7.524 0.050 . 1 . . . . 43 ASN HD21 . 6648 1 497 . 1 1 42 42 ASN HD22 H 1 6.879 0.050 . 1 . . . . 43 ASN HD22 . 6648 1 498 . 1 1 42 42 ASN CA C 13 51.490 0.310 . 1 . . . . 43 ASN CA . 6648 1 499 . 1 1 42 42 ASN CB C 13 38.075 0.310 . 1 . . . . 43 ASN CB . 6648 1 500 . 1 1 42 42 ASN ND2 N 15 112.800 0.140 . 1 . . . . 43 ASN ND2 . 6648 1 501 . 1 1 43 43 TRP HA H 1 3.791 0.050 . 1 . . . . 44 TRP HA . 6648 1 502 . 1 1 43 43 TRP HB2 H 1 2.675 0.050 . 1 . . . . 44 TRP HB2 . 6648 1 503 . 1 1 43 43 TRP HB3 H 1 2.675 0.050 . 1 . . . . 44 TRP HB3 . 6648 1 504 . 1 1 43 43 TRP HD1 H 1 6.936 0.050 . 1 . . . . 44 TRP HD1 . 6648 1 505 . 1 1 43 43 TRP HE1 H 1 10.409 0.050 . 1 . . . . 44 TRP HE1 . 6648 1 506 . 1 1 43 43 TRP HE3 H 1 7.409 0.050 . 1 . . . . 44 TRP HE3 . 6648 1 507 . 1 1 43 43 TRP HZ2 H 1 7.680 0.050 . 1 . . . . 44 TRP HZ2 . 6648 1 508 . 1 1 43 43 TRP HZ3 H 1 7.409 0.050 . 4 . . . . 44 TRP HZ3 . 6648 1 509 . 1 1 43 43 TRP HH2 H 1 7.409 0.050 . 4 . . . . 44 TRP HH2 . 6648 1 510 . 1 1 43 43 TRP C C 13 174.89 0.080 . 1 . . . . 44 TRP C . 6648 1 511 . 1 1 43 43 TRP CA C 13 58.940 0.310 . 1 . . . . 44 TRP CA . 6648 1 512 . 1 1 43 43 TRP CB C 13 29.611 0.310 . 1 . . . . 44 TRP CB . 6648 1 513 . 1 1 43 43 TRP CD1 C 13 127.900 0.310 . 1 . . . . 44 TRP CD1 . 6648 1 514 . 1 1 43 43 TRP CE3 C 13 122.4995 0.310 . 1 . . . . 44 TRP CE3 . 6648 1 515 . 1 1 43 43 TRP CZ2 C 13 115.419 0.310 . 1 . . . . 44 TRP CZ2 . 6648 1 516 . 1 1 43 43 TRP CZ3 C 13 119.507 0.310 . 4 . . . . 44 TRP CZ3 . 6648 1 517 . 1 1 43 43 TRP CH2 C 13 122.538 0.310 . 4 . . . . 44 TRP CH2 . 6648 1 518 . 1 1 44 44 GLU H H 1 7.268 0.015 . 1 . . . . 45 GLU H . 6648 1 519 . 1 1 44 44 GLU HA H 1 3.685 0.050 . 1 . . . . 45 GLU HA . 6648 1 520 . 1 1 44 44 GLU HB2 H 1 1.810 0.050 . 1 . . . . 45 GLU HB2 . 6648 1 521 . 1 1 44 44 GLU HB3 H 1 1.775 0.050 . 1 . . . . 45 GLU HB3 . 6648 1 522 . 1 1 44 44 GLU HG2 H 1 1.948 0.050 . 1 . . . . 45 GLU HG2 . 6648 1 523 . 1 1 44 44 GLU HG3 H 1 1.948 0.050 . 1 . . . . 45 GLU HG3 . 6648 1 524 . 1 1 44 44 GLU C C 13 175.93 0.080 . 1 . . . . 45 GLU C . 6648 1 525 . 1 1 44 44 GLU CA C 13 58.831 0.310 . 1 . . . . 45 GLU CA . 6648 1 526 . 1 1 44 44 GLU CB C 13 30.171 0.310 . 1 . . . . 45 GLU CB . 6648 1 527 . 1 1 44 44 GLU CG C 13 36.624 0.310 . 1 . . . . 45 GLU CG . 6648 1 528 . 1 1 44 44 GLU N N 15 127.933 0.140 . 1 . . . . 45 GLU N . 6648 1 529 . 1 1 45 45 ASP H H 1 8.607 0.015 . 1 . . . . 46 ASP H . 6648 1 530 . 1 1 45 45 ASP HA H 1 4.501 0.050 . 1 . . . . 46 ASP HA . 6648 1 531 . 1 1 45 45 ASP HB2 H 1 2.836 0.050 . 1 . . . . 46 ASP HB2 . 6648 1 532 . 1 1 45 45 ASP HB3 H 1 2.836 0.050 . 1 . . . . 46 ASP HB3 . 6648 1 533 . 1 1 45 45 ASP C C 13 175.93 0.080 . 1 . . . . 46 ASP C . 6648 1 534 . 1 1 45 45 ASP CA C 13 55.479 0.310 . 1 . . . . 46 ASP CA . 6648 1 535 . 1 1 45 45 ASP CB C 13 40.246 0.310 . 1 . . . . 46 ASP CB . 6648 1 536 . 1 1 45 45 ASP N N 15 120.863 0.140 . 1 . . . . 46 ASP N . 6648 1 537 . 1 1 46 46 CYS H H 1 8.270 0.015 . 1 . . . . 47 CYS H . 6648 1 538 . 1 1 46 46 CYS HA H 1 4.320 0.050 . 1 . . . . 47 CYS HA . 6648 1 539 . 1 1 46 46 CYS HB2 H 1 3.160 0.050 . 1 . . . . 47 CYS HB2 . 6648 1 540 . 1 1 46 46 CYS HB3 H 1 3.072 0.050 . 1 . . . . 47 CYS HB3 . 6648 1 541 . 1 1 46 46 CYS C C 13 174.66 0.080 . 1 . . . . 47 CYS C . 6648 1 542 . 1 1 46 46 CYS CA C 13 61.970 0.310 . 1 . . . . 47 CYS CA . 6648 1 543 . 1 1 46 46 CYS CB C 13 30.989 0.310 . 1 . . . . 47 CYS CB . 6648 1 544 . 1 1 46 46 CYS N N 15 123.832 0.140 . 1 . . . . 47 CYS N . 6648 1 545 . 1 1 47 47 ASP H H 1 8.208 0.015 . 1 . . . . 48 ASP H . 6648 1 546 . 1 1 47 47 ASP HA H 1 4.956 0.050 . 1 . . . . 48 ASP HA . 6648 1 547 . 1 1 47 47 ASP HB2 H 1 2.914 0.050 . 1 . . . . 48 ASP HB2 . 6648 1 548 . 1 1 47 47 ASP HB3 H 1 2.616 0.050 . 1 . . . . 48 ASP HB3 . 6648 1 549 . 1 1 47 47 ASP C C 13 176.51 0.080 . 1 . . . . 48 ASP C . 6648 1 550 . 1 1 47 47 ASP CA C 13 53.536 0.310 . 1 . . . . 48 ASP CA . 6648 1 551 . 1 1 47 47 ASP CB C 13 41.658 0.310 . 1 . . . . 48 ASP CB . 6648 1 552 . 1 1 47 47 ASP N N 15 125.812 0.140 . 1 . . . . 48 ASP N . 6648 1 553 . 1 1 48 48 PHE H H 1 8.729 0.015 . 1 . . . . 49 PHE H . 6648 1 554 . 1 1 48 48 PHE HA H 1 3.974 0.050 . 1 . . . . 49 PHE HA . 6648 1 555 . 1 1 48 48 PHE HB2 H 1 2.724 0.050 . 1 . . . . 49 PHE HB2 . 6648 1 556 . 1 1 48 48 PHE HB3 H 1 2.372 0.050 . 1 . . . . 49 PHE HB3 . 6648 1 557 . 1 1 48 48 PHE HD1 H 1 6.738 0.050 . 1 . . . . 49 PHE HD1 . 6648 1 558 . 1 1 48 48 PHE HD2 H 1 6.738 0.050 . 1 . . . . 49 PHE HD2 . 6648 1 559 . 1 1 48 48 PHE HE1 H 1 7.167 0.050 . 1 . . . . 49 PHE HE1 . 6648 1 560 . 1 1 48 48 PHE HE2 H 1 7.167 0.050 . 1 . . . . 49 PHE HE2 . 6648 1 561 . 1 1 48 48 PHE HZ H 1 7.006 0.050 . 1 . . . . 49 PHE HZ . 6648 1 562 . 1 1 48 48 PHE C C 13 174.19 0.080 . 1 . . . . 49 PHE C . 6648 1 563 . 1 1 48 48 PHE CA C 13 61.648 0.310 . 1 . . . . 49 PHE CA . 6648 1 564 . 1 1 48 48 PHE CB C 13 41.026 0.310 . 1 . . . . 49 PHE CB . 6648 1 565 . 1 1 48 48 PHE CD1 C 13 131.429 0.310 . 1 . . . . 49 PHE CD1 . 6648 1 566 . 1 1 48 48 PHE CD2 C 13 131.429 0.310 . 1 . . . . 49 PHE CD2 . 6648 1 567 . 1 1 48 48 PHE CE1 C 13 130.497 0.310 . 1 . . . . 49 PHE CE1 . 6648 1 568 . 1 1 48 48 PHE CE2 C 13 130.497 0.310 . 1 . . . . 49 PHE CE2 . 6648 1 569 . 1 1 48 48 PHE CZ C 13 129.797 0.310 . 1 . . . . 49 PHE CZ . 6648 1 570 . 1 1 48 48 PHE N N 15 124.398 0.140 . 1 . . . . 49 PHE N . 6648 1 571 . 1 1 49 49 LEU H H 1 7.022 0.015 . 1 . . . . 50 LEU H . 6648 1 572 . 1 1 49 49 LEU HA H 1 4.687 0.050 . 1 . . . . 50 LEU HA . 6648 1 573 . 1 1 49 49 LEU HB2 H 1 1.293 0.050 . 1 . . . . 50 LEU HB2 . 6648 1 574 . 1 1 49 49 LEU HB3 H 1 1.104 0.050 . 1 . . . . 50 LEU HB3 . 6648 1 575 . 1 1 49 49 LEU HG H 1 1.443 0.050 . 1 . . . . 50 LEU HG . 6648 1 576 . 1 1 49 49 LEU HD11 H 1 0.751 0.050 . 2 . . . . 50 LEU HD1 . 6648 1 577 . 1 1 49 49 LEU HD12 H 1 0.751 0.050 . 2 . . . . 50 LEU HD1 . 6648 1 578 . 1 1 49 49 LEU HD13 H 1 0.751 0.050 . 2 . . . . 50 LEU HD1 . 6648 1 579 . 1 1 49 49 LEU HD21 H 1 0.751 0.050 . 2 . . . . 50 LEU HD2 . 6648 1 580 . 1 1 49 49 LEU HD22 H 1 0.751 0.050 . 2 . . . . 50 LEU HD2 . 6648 1 581 . 1 1 49 49 LEU HD23 H 1 0.751 0.050 . 2 . . . . 50 LEU HD2 . 6648 1 582 . 1 1 49 49 LEU C C 13 175.13 0.080 . 1 . . . . 50 LEU C . 6648 1 583 . 1 1 49 49 LEU CA C 13 53.828 0.310 . 1 . . . . 50 LEU CA . 6648 1 584 . 1 1 49 49 LEU CB C 13 45.263 0.310 . 1 . . . . 50 LEU CB . 6648 1 585 . 1 1 49 49 LEU CG C 13 26.108 0.310 . 1 . . . . 50 LEU CG . 6648 1 586 . 1 1 49 49 LEU CD1 C 13 25.019 0.310 . 1 . . . . 50 LEU CD1 . 6648 1 587 . 1 1 49 49 LEU CD2 C 13 25.019 0.310 . 1 . . . . 50 LEU CD2 . 6648 1 588 . 1 1 49 49 LEU N N 15 129.064 0.140 . 1 . . . . 50 LEU N . 6648 1 589 . 1 1 50 50 GLY H H 1 8.921 0.015 . 1 . . . . 51 GLY H . 6648 1 590 . 1 1 50 50 GLY HA2 H 1 4.321 0.050 . 1 . . . . 51 GLY HA2 . 6648 1 591 . 1 1 50 50 GLY HA3 H 1 3.454 0.050 . 1 . . . . 51 GLY HA3 . 6648 1 592 . 1 1 50 50 GLY C C 13 172.92 0.080 . 1 . . . . 51 GLY C . 6648 1 593 . 1 1 50 50 GLY CA C 13 44.525 0.310 . 1 . . . . 51 GLY CA . 6648 1 594 . 1 1 50 50 GLY N N 15 109.693 0.140 . 1 . . . . 51 GLY N . 6648 1 595 . 1 1 51 51 ASP H H 1 8.608 0.015 . 1 . . . . 52 ASP H . 6648 1 596 . 1 1 51 51 ASP HA H 1 4.482 0.050 . 1 . . . . 52 ASP HA . 6648 1 597 . 1 1 51 51 ASP HB2 H 1 2.682 0.050 . 1 . . . . 52 ASP HB2 . 6648 1 598 . 1 1 51 51 ASP HB3 H 1 2.500 0.050 . 1 . . . . 52 ASP HB3 . 6648 1 599 . 1 1 51 51 ASP C C 13 175.42 0.080 . 1 . . . . 52 ASP C . 6648 1 600 . 1 1 51 51 ASP CA C 13 56.380 0.310 . 1 . . . . 52 ASP CA . 6648 1 601 . 1 1 51 51 ASP CB C 13 42.132 0.310 . 1 . . . . 52 ASP CB . 6648 1 602 . 1 1 51 51 ASP N N 15 119.166 0.140 . 1 . . . . 52 ASP N . 6648 1 603 . 1 1 52 52 ASP H H 1 7.657 0.015 . 1 . . . . 53 ASP H . 6648 1 604 . 1 1 52 52 ASP HA H 1 4.639 0.050 . 1 . . . . 53 ASP HA . 6648 1 605 . 1 1 52 52 ASP HB2 H 1 3.121 0.050 . 1 . . . . 53 ASP HB2 . 6648 1 606 . 1 1 52 52 ASP HB3 H 1 2.943 0.050 . 1 . . . . 53 ASP HB3 . 6648 1 607 . 1 1 52 52 ASP C C 13 176.07 0.080 . 1 . . . . 53 ASP C . 6648 1 608 . 1 1 52 52 ASP CA C 13 52.747 0.310 . 1 . . . . 53 ASP CA . 6648 1 609 . 1 1 52 52 ASP CB C 13 42.890 0.310 . 1 . . . . 53 ASP CB . 6648 1 610 . 1 1 52 52 ASP N N 15 113.511 0.140 . 1 . . . . 53 ASP N . 6648 1 611 . 1 1 53 53 THR H H 1 8.602 0.015 . 1 . . . . 54 THR H . 6648 1 612 . 1 1 53 53 THR HA H 1 3.797 0.050 . 1 . . . . 54 THR HA . 6648 1 613 . 1 1 53 53 THR HB H 1 4.056 0.050 . 1 . . . . 54 THR HB . 6648 1 614 . 1 1 53 53 THR HG21 H 1 1.211 0.050 . 1 . . . . 54 THR HG2 . 6648 1 615 . 1 1 53 53 THR HG22 H 1 1.211 0.050 . 1 . . . . 54 THR HG2 . 6648 1 616 . 1 1 53 53 THR HG23 H 1 1.211 0.050 . 1 . . . . 54 THR HG2 . 6648 1 617 . 1 1 53 53 THR C C 13 175.86 0.080 . 1 . . . . 54 THR C . 6648 1 618 . 1 1 53 53 THR CA C 13 67.126 0.310 . 1 . . . . 54 THR CA . 6648 1 619 . 1 1 53 53 THR CB C 13 68.919 0.310 . 1 . . . . 54 THR CB . 6648 1 620 . 1 1 53 53 THR CG2 C 13 22.481 0.310 . 1 . . . . 54 THR CG2 . 6648 1 621 . 1 1 53 53 THR N N 15 115.632 0.140 . 1 . . . . 54 THR N . 6648 1 622 . 1 1 54 54 ALA H H 1 8.270 0.015 . 1 . . . . 55 ALA H . 6648 1 623 . 1 1 54 54 ALA HA H 1 4.013 0.050 . 1 . . . . 55 ALA HA . 6648 1 624 . 1 1 54 54 ALA HB1 H 1 1.431 0.050 . 1 . . . . 55 ALA HB . 6648 1 625 . 1 1 54 54 ALA HB2 H 1 1.431 0.050 . 1 . . . . 55 ALA HB . 6648 1 626 . 1 1 54 54 ALA HB3 H 1 1.431 0.050 . 1 . . . . 55 ALA HB . 6648 1 627 . 1 1 54 54 ALA C C 13 179.95 0.080 . 1 . . . . 55 ALA C . 6648 1 628 . 1 1 54 54 ALA CA C 13 55.906 0.310 . 1 . . . . 55 ALA CA . 6648 1 629 . 1 1 54 54 ALA CB C 13 18.137 0.310 . 1 . . . . 55 ALA CB . 6648 1 630 . 1 1 54 54 ALA N N 15 123.691 0.140 . 1 . . . . 55 ALA N . 6648 1 631 . 1 1 55 55 SER H H 1 8.511 0.015 . 1 . . . . 56 SER H . 6648 1 632 . 1 1 55 55 SER HA H 1 4.391 0.050 . 1 . . . . 56 SER HA . 6648 1 633 . 1 1 55 55 SER HB2 H 1 4.264 0.050 . 1 . . . . 56 SER HB2 . 6648 1 634 . 1 1 55 55 SER HB3 H 1 4.264 0.050 . 1 . . . . 56 SER HB3 . 6648 1 635 . 1 1 55 55 SER C C 13 178.15 0.080 . 1 . . . . 56 SER C . 6648 1 636 . 1 1 55 55 SER CA C 13 62.278 0.310 . 1 . . . . 56 SER CA . 6648 1 637 . 1 1 55 55 SER CB C 13 63.535 0.310 . 1 . . . . 56 SER CB . 6648 1 638 . 1 1 55 55 SER N N 15 113.087 0.140 . 1 . . . . 56 SER N . 6648 1 639 . 1 1 56 56 ILE H H 1 7.761 0.015 . 1 . . . . 57 ILE H . 6648 1 640 . 1 1 56 56 ILE HA H 1 4.339 0.050 . 1 . . . . 57 ILE HA . 6648 1 641 . 1 1 56 56 ILE HB H 1 2.206 0.050 . 1 . . . . 57 ILE HB . 6648 1 642 . 1 1 56 56 ILE HG12 H 1 1.695 0.050 . 1 . . . . 57 ILE HG12 . 6648 1 643 . 1 1 56 56 ILE HG13 H 1 1.625 0.050 . 1 . . . . 57 ILE HG13 . 6648 1 644 . 1 1 56 56 ILE HG21 H 1 1.304 0.050 . 1 . . . . 57 ILE HG2 . 6648 1 645 . 1 1 56 56 ILE HG22 H 1 1.304 0.050 . 1 . . . . 57 ILE HG2 . 6648 1 646 . 1 1 56 56 ILE HG23 H 1 1.304 0.050 . 1 . . . . 57 ILE HG2 . 6648 1 647 . 1 1 56 56 ILE HD11 H 1 0.985 0.050 . 1 . . . . 57 ILE HD1 . 6648 1 648 . 1 1 56 56 ILE HD12 H 1 0.985 0.050 . 1 . . . . 57 ILE HD1 . 6648 1 649 . 1 1 56 56 ILE HD13 H 1 0.985 0.050 . 1 . . . . 57 ILE HD1 . 6648 1 650 . 1 1 56 56 ILE C C 13 176.82 0.080 . 1 . . . . 57 ILE C . 6648 1 651 . 1 1 56 56 ILE CA C 13 63.233 0.310 . 1 . . . . 57 ILE CA . 6648 1 652 . 1 1 56 56 ILE CB C 13 37.899 0.310 . 1 . . . . 57 ILE CB . 6648 1 653 . 1 1 56 56 ILE CG1 C 13 29.008 0.310 . 1 . . . . 57 ILE CG1 . 6648 1 654 . 1 1 56 56 ILE CG2 C 13 18.492 0.310 . 1 . . . . 57 ILE CG2 . 6648 1 655 . 1 1 56 56 ILE N N 15 122.984 0.140 . 1 . . . . 57 ILE N . 6648 1 656 . 1 1 57 57 VAL H H 1 8.480 0.015 . 1 . . . . 58 VAL H . 6648 1 657 . 1 1 57 57 VAL HA H 1 3.453 0.050 . 1 . . . . 58 VAL HA . 6648 1 658 . 1 1 57 57 VAL HB H 1 2.157 0.050 . 1 . . . . 58 VAL HB . 6648 1 659 . 1 1 57 57 VAL HG11 H 1 1.069 0.050 . 1 . . . . 58 VAL HG1 . 6648 1 660 . 1 1 57 57 VAL HG12 H 1 1.069 0.050 . 1 . . . . 58 VAL HG1 . 6648 1 661 . 1 1 57 57 VAL HG13 H 1 1.069 0.050 . 1 . . . . 58 VAL HG1 . 6648 1 662 . 1 1 57 57 VAL HG21 H 1 0.913 0.050 . 1 . . . . 58 VAL HG2 . 6648 1 663 . 1 1 57 57 VAL HG22 H 1 0.913 0.050 . 1 . . . . 58 VAL HG2 . 6648 1 664 . 1 1 57 57 VAL HG23 H 1 0.913 0.050 . 1 . . . . 58 VAL HG2 . 6648 1 665 . 1 1 57 57 VAL C C 13 177.9 0.080 . 1 . . . . 58 VAL C . 6648 1 666 . 1 1 57 57 VAL CA C 13 68.009 0.310 . 1 . . . . 58 VAL CA . 6648 1 667 . 1 1 57 57 VAL CB C 13 32.183 0.310 . 1 . . . . 58 VAL CB . 6648 1 668 . 1 1 57 57 VAL CG1 C 13 23.569 0.310 . 1 . . . . 58 VAL CG1 . 6648 1 669 . 1 1 57 57 VAL CG2 C 13 20.306 0.310 . 1 . . . . 58 VAL CG2 . 6648 1 670 . 1 1 57 57 VAL N N 15 124.115 0.140 . 1 . . . . 58 VAL N . 6648 1 671 . 1 1 58 58 ASN H H 1 8.410 0.015 . 1 . . . . 59 ASN H . 6648 1 672 . 1 1 58 58 ASN HA H 1 4.387 0.050 . 1 . . . . 59 ASN HA . 6648 1 673 . 1 1 58 58 ASN HB2 H 1 2.872 0.050 . 1 . . . . 59 ASN HB2 . 6648 1 674 . 1 1 58 58 ASN HB3 H 1 2.835 0.050 . 1 . . . . 59 ASN HB3 . 6648 1 675 . 1 1 58 58 ASN HD21 H 1 7.719 0.050 . 1 . . . . 59 ASN HD21 . 6648 1 676 . 1 1 58 58 ASN HD22 H 1 6.954 0.050 . 1 . . . . 59 ASN HD22 . 6648 1 677 . 1 1 58 58 ASN C C 13 177.9 0.080 . 1 . . . . 59 ASN C . 6648 1 678 . 1 1 58 58 ASN CA C 13 56.568 0.310 . 1 . . . . 59 ASN CA . 6648 1 679 . 1 1 58 58 ASN CB C 13 38.491 0.310 . 1 . . . . 59 ASN CB . 6648 1 680 . 1 1 58 58 ASN N N 15 117.046 0.140 . 1 . . . . 59 ASN N . 6648 1 681 . 1 1 58 58 ASN ND2 N 15 112.803 0.140 . 1 . . . . 59 ASN ND2 . 6648 1 682 . 1 1 59 59 HIS H H 1 7.755 0.015 . 1 . . . . 60 HIS H . 6648 1 683 . 1 1 59 59 HIS HA H 1 4.013 0.050 . 1 . . . . 60 HIS HA . 6648 1 684 . 1 1 59 59 HIS HB2 H 1 3.092 0.050 . 1 . . . . 60 HIS HB2 . 6648 1 685 . 1 1 59 59 HIS HB3 H 1 2.288 0.050 . 1 . . . . 60 HIS HB3 . 6648 1 686 . 1 1 59 59 HIS HD2 H 1 6.854 0.050 . 1 . . . . 60 HIS HD2 . 6648 1 687 . 1 1 59 59 HIS HE1 H 1 7.478 0.050 . 1 . . . . 60 HIS HE1 . 6648 1 688 . 1 1 59 59 HIS C C 13 175.94 0.080 . 1 . . . . 60 HIS C . 6648 1 689 . 1 1 59 59 HIS CA C 13 59.820 0.310 . 1 . . . . 60 HIS CA . 6648 1 690 . 1 1 59 59 HIS CB C 13 28.471 0.310 . 1 . . . . 60 HIS CB . 6648 1 691 . 1 1 59 59 HIS CD2 C 13 126.602 0.310 . 1 . . . . 60 HIS CD2 . 6648 1 692 . 1 1 59 59 HIS CE1 C 13 138.739 0.310 . 1 . . . . 60 HIS CE1 . 6648 1 693 . 1 1 59 59 HIS N N 15 119.873 0.140 . 1 . . . . 60 HIS N . 6648 1 694 . 1 1 60 60 ILE H H 1 8.615 0.015 . 1 . . . . 61 ILE H . 6648 1 695 . 1 1 60 60 ILE HA H 1 3.167 0.050 . 1 . . . . 61 ILE HA . 6648 1 696 . 1 1 60 60 ILE HB H 1 1.886 0.050 . 1 . . . . 61 ILE HB . 6648 1 697 . 1 1 60 60 ILE HG12 H 1 2.152 0.050 . 1 . . . . 61 ILE HG12 . 6648 1 698 . 1 1 60 60 ILE HG13 H 1 1.291 0.050 . 1 . . . . 61 ILE HG13 . 6648 1 699 . 1 1 60 60 ILE HG21 H 1 0.820 0.050 . 1 . . . . 61 ILE HG2 . 6648 1 700 . 1 1 60 60 ILE HG22 H 1 0.820 0.050 . 1 . . . . 61 ILE HG2 . 6648 1 701 . 1 1 60 60 ILE HG23 H 1 0.820 0.050 . 1 . . . . 61 ILE HG2 . 6648 1 702 . 1 1 60 60 ILE HD11 H 1 0.993 0.050 . 1 . . . . 61 ILE HD1 . 6648 1 703 . 1 1 60 60 ILE HD12 H 1 0.993 0.050 . 1 . . . . 61 ILE HD1 . 6648 1 704 . 1 1 60 60 ILE HD13 H 1 0.993 0.050 . 1 . . . . 61 ILE HD1 . 6648 1 705 . 1 1 60 60 ILE C C 13 177.8 0.080 . 1 . . . . 61 ILE C . 6648 1 706 . 1 1 60 60 ILE CA C 13 66.157 0.310 . 1 . . . . 61 ILE CA . 6648 1 707 . 1 1 60 60 ILE CB C 13 38.546 0.310 . 1 . . . . 61 ILE CB . 6648 1 708 . 1 1 60 60 ILE CG1 C 13 30.459 0.310 . 1 . . . . 61 ILE CG1 . 6648 1 709 . 1 1 60 60 ILE CG2 C 13 21.752 0.310 . 1 . . . . 61 ILE CG2 . 6648 1 710 . 1 1 60 60 ILE CD1 C 13 14.500 0.310 . 1 . . . . 61 ILE CD1 . 6648 1 711 . 1 1 60 60 ILE N N 15 120.863 0.140 . 1 . . . . 61 ILE N . 6648 1 712 . 1 1 61 61 ASN H H 1 7.928 0.140 . 1 . . . . 62 ASN H . 6648 1 713 . 1 1 61 61 ASN HA H 1 4.326 0.050 . 1 . . . . 62 ASN HA . 6648 1 714 . 1 1 61 61 ASN HB2 H 1 2.744 0.050 . 1 . . . . 62 ASN HB2 . 6648 1 715 . 1 1 61 61 ASN HB3 H 1 2.653 0.050 . 1 . . . . 62 ASN HB3 . 6648 1 716 . 1 1 61 61 ASN HD21 H 1 7.433 0.050 . 1 . . . . 62 ASN HD21 . 6648 1 717 . 1 1 61 61 ASN HD22 H 1 6.596 0.050 . 1 . . . . 62 ASN HD22 . 6648 1 718 . 1 1 61 61 ASN C C 13 176.8 0.080 . 1 . . . . 62 ASN C . 6648 1 719 . 1 1 61 61 ASN CA C 13 55.889 0.310 . 1 . . . . 62 ASN CA . 6648 1 720 . 1 1 61 61 ASN CB C 13 39.140 0.310 . 1 . . . . 62 ASN CB . 6648 1 721 . 1 1 61 61 ASN N N 15 115.207 0.140 . 1 . . . . 62 ASN N . 6648 1 722 . 1 1 61 61 ASN ND2 N 15 110.816 0.140 . 1 . . . . 62 ASN ND2 . 6648 1 723 . 1 1 62 62 ALA H H 1 7.589 0.015 . 1 . . . . 63 ALA H . 6648 1 724 . 1 1 62 62 ALA HA H 1 4.222 0.050 . 1 . . . . 63 ALA HA . 6648 1 725 . 1 1 62 62 ALA HB1 H 1 1.356 0.050 . 1 . . . . 63 ALA HB . 6648 1 726 . 1 1 62 62 ALA HB2 H 1 1.356 0.050 . 1 . . . . 63 ALA HB . 6648 1 727 . 1 1 62 62 ALA HB3 H 1 1.356 0.050 . 1 . . . . 63 ALA HB . 6648 1 728 . 1 1 62 62 ALA C C 13 179.21 0.080 . 1 . . . . 63 ALA C . 6648 1 729 . 1 1 62 62 ALA CA C 13 54.346 0.310 . 1 . . . . 63 ALA CA . 6648 1 730 . 1 1 62 62 ALA CB C 13 20.698 0.310 . 1 . . . . 63 ALA CB . 6648 1 731 . 1 1 62 62 ALA N N 15 119.449 0.140 . 1 . . . . 63 ALA N . 6648 1 732 . 1 1 63 63 GLN H H 1 7.889 0.015 . 1 . . . . 64 GLN H . 6648 1 733 . 1 1 63 63 GLN HA H 1 4.183 0.050 . 1 . . . . 64 GLN HA . 6648 1 734 . 1 1 63 63 GLN HB2 H 1 1.225 0.050 . 1 . . . . 64 GLN HB2 . 6648 1 735 . 1 1 63 63 GLN HB3 H 1 0.612 0.050 . 1 . . . . 64 GLN HB3 . 6648 1 736 . 1 1 63 63 GLN HG2 H 1 1.961 0.050 . 1 . . . . 64 GLN HG2 . 6648 1 737 . 1 1 63 63 GLN HG3 H 1 1.961 0.050 . 1 . . . . 64 GLN HG3 . 6648 1 738 . 1 1 63 63 GLN HE21 H 1 7.342 0.050 . 1 . . . . 64 GLN HE21 . 6648 1 739 . 1 1 63 63 GLN HE22 H 1 6.811 0.050 . 1 . . . . 64 GLN HE22 . 6648 1 740 . 1 1 63 63 GLN C C 13 175.31 0.080 . 1 . . . . 64 GLN C . 6648 1 741 . 1 1 63 63 GLN CA C 13 55.874 0.310 . 1 . . . . 64 GLN CA . 6648 1 742 . 1 1 63 63 GLN CB C 13 30.590 0.310 . 1 . . . . 64 GLN CB . 6648 1 743 . 1 1 63 63 GLN CG C 13 34.085 0.310 . 1 . . . . 64 GLN CG . 6648 1 744 . 1 1 63 63 GLN N N 15 113.087 0.140 . 1 . . . . 64 GLN N . 6648 1 745 . 1 1 63 63 GLN NE2 N 15 111.919 0.140 . 1 . . . . 64 GLN NE2 . 6648 1 746 . 1 1 64 64 HIS H H 1 7.498 0.015 . 1 . . . . 65 HIS H . 6648 1 747 . 1 1 64 64 HIS HA H 1 4.563 0.050 . 1 . . . . 65 HIS HA . 6648 1 748 . 1 1 64 64 HIS HB2 H 1 2.317 0.050 . 1 . . . . 65 HIS HB2 . 6648 1 749 . 1 1 64 64 HIS HB3 H 1 2.050 0.050 . 1 . . . . 65 HIS HB3 . 6648 1 750 . 1 1 64 64 HIS HD2 H 1 6.176 0.050 . 1 . . . . 65 HIS HD2 . 6648 1 751 . 1 1 64 64 HIS HE1 H 1 7.824 0.050 . 1 . . . . 65 HIS HE1 . 6648 1 752 . 1 1 64 64 HIS C C 13 178.23 0.080 . 1 . . . . 65 HIS C . 6648 1 753 . 1 1 64 64 HIS CA C 13 54.816 0.310 . 1 . . . . 65 HIS CA . 6648 1 754 . 1 1 64 64 HIS CB C 13 30.195 0.310 . 1 . . . . 65 HIS CB . 6648 1 755 . 1 1 64 64 HIS CD2 C 13 125.512 0.310 . 1 . . . . 65 HIS CD2 . 6648 1 756 . 1 1 64 64 HIS CE1 C 13 138.739 0.310 . 1 . . . . 65 HIS CE1 . 6648 1 757 . 1 1 64 64 HIS N N 15 122.560 0.140 . 1 . . . . 65 HIS N . 6648 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 64 6648 1 1 65 6648 1 2 72 6648 1 2 73 6648 1 3 508 6648 1 3 509 6648 1 4 516 6648 1 4 517 6648 1 stop_ save_